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_D 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 0.263 nan 4.420 nan 0.000 0.274 8 P C -2.495 174.304 177.300 -0.836 0.000 1.246 8 P CA -1.469 60.831 63.100 -1.334 0.000 0.795 8 P CB -0.287 30.922 31.700 -0.818 0.000 1.006 9 P HA 0.288 nan 4.420 nan 0.000 0.283 9 P C 0.055 177.194 177.300 -0.269 0.000 1.412 9 P CA -0.289 62.564 63.100 -0.411 0.000 0.912 9 P CB -0.056 31.473 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 4.809 127.586 122.820 -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 20.131 19.000 -0.041 0.000 1.277 11 A HN 0.664 nan 8.150 nan 0.000 0.419 12 D N 0.183 120.570 120.400 -0.022 0.000 2.289 12 D HA 0.140 4.785 4.640 0.009 0.000 0.207 12 D C 0.287 176.577 176.300 -0.016 0.000 0.966 12 D CA 1.120 55.109 54.000 -0.018 0.000 0.868 12 D CB 0.488 41.281 40.800 -0.012 0.000 0.943 12 D HN 0.459 nan 8.370 nan 0.000 0.514 13 E N -0.741 119.450 120.200 -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 -1.936 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 -0.354 176.958 177.300 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 4.862 126.098 121.223 0.022 0.000 2.418 15 L HA 0.178 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 0.918 55.791 54.840 0.055 0.000 0.870 15 L CB -0.159 41.924 42.059 0.040 0.000 1.154 15 L HN 0.223 nan 8.230 nan 0.000 0.462 16 T N 5.257 119.873 114.554 0.103 0.000 2.767 16 T HA 0.511 4.867 4.350 0.009 0.000 0.288 16 T C -0.512 174.287 174.700 0.165 0.000 0.963 16 T CA -0.318 61.846 62.100 0.107 0.000 1.019 16 T CB 0.856 69.777 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 0.181 176.380 176.094 0.175 0.000 1.016 17 V CA -1.162 61.253 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 3.675 122.499 118.700 0.206 0.000 2.430 18 N HA 0.306 5.051 4.740 0.009 0.000 0.265 18 N C 0.270 175.900 175.510 0.199 0.000 1.100 18 N CA -0.050 53.104 53.050 0.174 0.000 0.961 18 N CB 1.855 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 5.182 4.350 0.009 0.000 0.282 19 T C 0.457 175.324 174.700 0.280 0.000 1.003 19 T CA -1.026 61.224 62.100 0.249 0.000 1.005 19 T CB 2.136 71.182 68.868 0.298 0.000 1.097 19 T HN 0.456 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 4.447 3.960 0.009 0.000 0.315 20 G HA3 0.481 4.447 3.960 0.009 0.000 0.315 20 G C -1.202 173.863 174.900 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 1.267 121.975 120.570 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 6.150 126.661 120.300 0.350 0.000 2.535 22 Y HA 0.450 5.006 4.550 0.010 0.000 0.341 22 Y C -0.653 175.304 175.900 0.096 0.000 1.041 22 Y CA -0.739 57.526 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 0.381 nan 8.280 nan 0.000 0.534 23 L N 6.444 127.588 121.223 -0.133 0.000 2.559 23 L HA -0.003 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 0.863 55.555 54.840 -0.247 0.000 0.885 23 L CB 0.520 42.340 42.059 -0.399 0.000 1.131 23 L HN 0.756 nan 8.230 nan 0.000 0.498 24 I N -0.185 120.288 120.570 -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 0.397 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 3.173 122.556 119.300 0.139 0.000 2.397 26 C HA 0.872 5.337 4.460 0.009 0.000 0.343 26 C C -0.736 174.411 174.990 0.262 0.000 1.188 26 C CA -0.427 58.644 59.018 0.088 0.000 1.992 26 C CB -0.273 27.471 27.740 0.007 0.000 2.358 26 C HN 0.793 nan 8.230 nan 0.000 0.518 27 Y N -1.701 118.615 120.300 0.026 0.000 2.810 27 Y HA 0.464 5.020 4.550 0.009 0.000 0.355 27 Y C 0.019 175.927 175.900 0.013 0.000 1.211 27 Y CA -0.760 57.332 58.100 -0.013 0.000 1.112 27 Y CB -0.096 38.343 38.460 -0.035 0.000 1.383 27 Y HN 0.549 nan 8.280 nan 0.000 0.458 28 S N 0.792 116.591 115.700 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 0.155 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 0.138 4.484 4.340 0.009 0.000 0.279 29 L C 0.409 177.354 176.870 0.124 0.000 1.124 29 L CA 0.135 55.004 54.840 0.048 0.000 0.888 29 L CB 0.300 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 3.715 124.189 120.400 0.124 0.000 2.428 30 D HA 0.033 4.678 4.640 0.009 0.000 0.221 30 D C 0.453 176.864 176.300 0.186 0.000 1.123 30 D CA -0.251 53.832 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 4.464 4.640 0.009 0.000 0.193 31 D C 1.939 178.396 176.300 0.263 0.000 0.994 31 D CA 1.131 55.349 54.000 0.365 0.000 0.828 31 D CB 0.443 41.492 40.800 0.414 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 -0.139 4.186 4.320 0.009 0.000 0.212 32 K C 2.064 178.718 176.600 0.090 0.000 1.050 32 K CA 1.348 57.669 56.287 0.058 0.000 0.929 32 K CB -0.471 32.044 32.500 0.025 0.000 0.714 32 K HN 0.157 nan 8.250 nan 0.000 0.443 33 A N 0.543 123.423 122.820 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 0.784 52.875 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 0.459 nan 8.150 nan 0.000 0.450 34 E N -0.199 120.096 120.200 0.158 0.000 2.468 34 E HA -0.141 4.215 4.350 0.009 0.000 0.264 34 E C -0.014 176.662 176.600 0.126 0.000 1.069 34 E CA 0.786 57.283 56.400 0.161 0.000 0.768 34 E CB -2.572 27.225 29.700 0.163 0.000 1.332 34 E HN 0.846 nan 8.360 nan 0.000 0.398 35 T N -2.056 112.573 114.554 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 -0.780 61.396 62.100 0.126 0.000 1.007 35 T CB 2.391 71.285 68.868 0.043 0.000 1.225 35 T HN 0.348 nan 8.240 nan 0.000 0.515 36 F N -1.566 118.312 119.950 -0.120 0.000 2.668 36 F HA 0.802 5.335 4.527 0.009 0.000 0.309 36 F C -1.664 173.993 175.800 -0.238 0.000 1.117 36 F CA -1.372 56.516 58.000 -0.188 0.000 0.951 36 F CB 1.475 40.329 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 -1.393 174.690 176.600 -0.861 0.000 0.961 37 K CA -1.028 54.805 56.287 -0.757 0.000 0.833 37 K CB 2.449 34.431 32.500 -0.862 0.000 1.102 37 K HN 0.651 nan 8.250 nan 0.000 0.436 38 V N 2.431 121.993 119.914 -0.586 0.000 2.919 38 V HA 0.507 4.633 4.120 0.009 0.000 0.316 38 V C -1.488 174.447 176.094 -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 3.495 122.045 118.700 -0.250 0.000 2.581 39 N HA 0.770 5.516 4.740 0.009 0.000 0.279 39 N C -0.956 174.285 175.510 -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 1.740 124.058 122.820 -0.837 0.000 2.524 40 A HA 0.743 5.068 4.320 0.009 0.000 0.286 40 A C -1.443 176.006 177.584 -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 -0.124 119.888 119.950 0.103 0.000 2.375 41 F HA 0.583 5.116 4.527 0.010 0.000 0.333 41 F C 0.042 176.054 175.800 0.353 0.000 1.104 41 F CA -0.891 57.220 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 2.320 123.873 121.223 0.549 0.000 2.333 42 L HA 0.503 4.848 4.340 0.009 0.000 0.280 42 L C -0.605 176.429 176.870 0.273 0.000 1.004 42 L CA -0.132 54.960 54.840 0.420 0.000 0.820 42 L CB 1.594 43.885 42.059 0.386 0.000 1.247 42 L HN 0.423 nan 8.230 nan 0.000 0.416 43 S N 5.879 121.733 115.700 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 0.595 63.897 63.200 0.170 0.000 0.984 43 S HN 0.515 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 -0.002 177.105 176.870 0.394 0.000 1.010 44 L CA -0.650 54.424 54.840 0.389 0.000 0.814 44 L CB 1.956 44.265 42.059 0.417 0.000 1.304 44 L HN 0.700 nan 8.230 nan 0.000 0.441 45 S N 1.001 116.969 115.700 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 63.647 63.200 0.143 0.000 1.150 45 S HN 0.677 nan 8.310 nan 0.000 0.451 46 W N 2.907 124.267 121.300 0.099 0.000 3.032 46 W HA 0.796 5.462 4.660 0.009 0.000 0.341 46 W C -1.160 175.417 176.519 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 1.599 122.122 120.400 0.205 0.000 2.213 47 K HA 0.348 4.674 4.320 0.009 0.000 0.270 47 K C -1.240 175.470 176.600 0.183 0.000 1.002 47 K CA -0.449 55.883 56.287 0.074 0.000 0.868 47 K CB 1.710 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 4.794 4.640 0.009 0.000 0.287 48 D C 0.773 177.118 176.300 0.074 0.000 1.198 48 D CA -0.690 53.406 54.000 0.160 0.000 0.894 48 D CB 0.667 41.640 40.800 0.288 0.000 1.070 48 D HN 0.732 nan 8.370 nan 0.000 0.499 49 R N 1.512 122.042 120.500 0.050 0.000 2.139 49 R HA -0.148 4.198 4.340 0.009 0.000 0.243 49 R C 1.802 178.126 176.300 0.039 0.000 1.145 49 R CA 0.559 56.678 56.100 0.031 0.000 0.976 49 R CB -0.321 29.988 30.300 0.016 0.000 0.866 49 R HN 0.175 nan 8.270 nan 0.000 0.449 50 R N 1.608 122.130 120.500 0.036 0.000 2.316 50 R HA -0.130 4.216 4.340 0.009 0.000 0.257 50 R C 0.988 177.323 176.300 0.058 0.000 1.198 50 R CA 1.639 57.760 56.100 0.035 0.000 1.026 50 R CB -0.198 30.115 30.300 0.022 0.000 0.872 50 R HN 0.520 nan 8.270 nan 0.000 0.482 51 L N -4.087 117.184 121.223 0.081 0.000 3.313 51 L HA 0.577 4.923 4.340 0.009 0.000 0.320 51 L C -0.220 176.811 176.870 0.269 0.000 1.304 51 L CA -0.849 54.072 54.840 0.136 0.000 0.920 51 L CB 0.798 42.893 42.059 0.061 0.000 1.357 51 L HN -0.171 nan 8.230 nan 0.000 0.602 52 A N 1.401 124.321 122.820 0.167 0.000 2.445 52 A HA 0.553 4.878 4.320 0.009 0.000 0.242 52 A C -0.241 177.460 177.584 0.195 0.000 1.075 52 A CA 0.179 52.271 52.037 0.093 0.000 0.777 52 A CB -0.096 18.895 19.000 -0.015 0.000 1.013 52 A HN 0.639 nan 8.150 nan 0.000 0.493 53 F N -0.513 119.453 119.950 0.026 0.000 2.872 53 F HA 0.407 4.939 4.527 0.009 0.000 0.363 53 F C -0.328 175.483 175.800 0.019 0.000 1.357 53 F CA -1.062 56.956 58.000 0.031 0.000 1.174 53 F CB -0.747 38.283 39.000 0.051 0.000 1.860 53 F HN 0.638 nan 8.300 nan 0.000 0.615 54 D N 0.506 120.912 120.400 0.009 0.000 2.982 54 D HA -0.227 4.419 4.640 0.009 0.000 0.207 54 D C -2.081 174.253 176.300 0.055 0.000 1.258 54 D CA 0.174 54.191 54.000 0.028 0.000 0.758 54 D CB -0.584 40.254 40.800 0.063 0.000 0.886 54 D HN 0.353 nan 8.370 nan 0.000 0.389 55 P HA -0.214 nan 4.420 nan 0.000 0.216 55 P C 1.505 178.840 177.300 0.058 0.000 1.153 55 P CA 0.926 64.046 63.100 0.033 0.000 0.858 55 P CB 0.214 31.892 31.700 -0.036 0.000 0.789 56 V N -0.184 119.748 119.914 0.030 0.000 2.446 56 V HA -0.100 4.026 4.120 0.009 0.000 0.244 56 V C 2.289 178.402 176.094 0.032 0.000 1.039 56 V CA 1.310 63.625 62.300 0.026 0.000 1.045 56 V CB -0.991 30.838 31.823 0.011 0.000 0.681 56 V HN 0.035 nan 8.190 nan 0.000 0.459 57 R N 1.725 122.247 120.500 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 1.135 57.256 56.100 0.035 0.000 0.995 57 R CB -0.477 29.845 30.300 0.038 0.000 0.870 57 R HN 0.703 nan 8.270 nan 0.000 0.463 58 S N -2.695 113.036 115.700 0.052 0.000 2.622 58 S HA 0.462 4.938 4.470 0.009 0.000 0.275 58 S C 0.139 174.769 174.600 0.049 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 0.038 0.000 1.082 58 S HN 0.413 nan 8.310 nan 0.000 0.456 59 G N 0.725 109.536 108.800 0.018 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 0.361 175.276 174.900 0.025 0.000 1.257 59 G CA 1.296 46.396 45.100 0.000 0.000 0.956 59 G HN 2.246 nan 8.290 nan 0.000 0.560 60 V N -3.342 116.589 119.914 0.028 0.000 3.998 60 V HA 0.775 4.900 4.120 0.009 0.000 0.297 60 V C 1.991 178.149 176.094 0.106 0.000 1.378 60 V CA 0.761 63.089 62.300 0.046 0.000 0.949 60 V CB 0.772 32.603 31.823 0.014 0.000 1.258 60 V HN 1.255 nan 8.190 nan 0.000 0.471 61 R N -0.347 120.203 120.500 0.084 0.000 2.083 61 R HA 0.045 4.390 4.340 0.009 0.000 0.237 61 R C 0.021 176.449 176.300 0.213 0.000 1.137 61 R CA 2.084 58.251 56.100 0.112 0.000 0.951 61 R CB -0.078 30.256 30.300 0.058 0.000 0.851 61 R HN 0.621 nan 8.270 nan 0.000 0.434 62 V N 0.225 120.228 119.914 0.148 0.000 3.078 62 V HA 0.281 4.407 4.120 0.009 0.000 0.311 62 V C -1.355 174.692 176.094 -0.079 0.000 1.138 62 V CA -1.056 61.333 62.300 0.147 0.000 1.007 62 V CB 1.986 33.864 31.823 0.091 0.000 1.045 62 V HN 0.133 nan 8.190 nan 0.000 0.432 63 K N 1.077 121.313 120.400 -0.273 0.000 2.323 63 K HA 0.584 4.909 4.320 0.009 0.000 0.259 63 K C -0.505 175.885 176.600 -0.349 0.000 0.947 63 K CA -0.034 55.995 56.287 -0.428 0.000 0.819 63 K CB 1.723 33.783 32.500 -0.733 0.000 1.109 63 K HN 0.724 nan 8.250 nan 0.000 0.429 64 T N 3.981 118.337 114.554 -0.330 0.000 2.869 64 T HA 0.361 4.717 4.350 0.009 0.000 0.295 64 T C -1.069 173.419 174.700 -0.354 0.000 0.987 64 T CA 0.195 62.166 62.100 -0.214 0.000 1.109 64 T CB 0.030 68.816 68.868 -0.137 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 -0.043 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 -1.198 56.891 58.100 -0.018 0.000 1.059 65 Y CB 1.464 39.923 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 -1.884 174.806 176.600 0.149 0.000 1.036 66 E CA -1.908 54.567 56.400 0.126 0.000 0.876 66 E CB 0.880 30.631 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 0.345 177.692 177.300 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 1.905 178.542 176.600 0.061 0.000 0.990 68 E CA 1.466 57.898 56.400 0.053 0.000 0.821 68 E CB -1.089 28.641 29.700 0.048 0.000 0.750 68 E HN 0.258 nan 8.360 nan 0.000 0.477 69 A N 1.549 124.420 122.820 0.085 0.000 1.898 69 A HA 0.046 4.371 4.320 0.009 0.000 0.214 69 A C 1.467 179.065 177.584 0.023 0.000 1.183 69 A CA 0.501 52.588 52.037 0.082 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 -2.996 117.574 120.570 -0.001 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 0.536 nan 8.210 nan 0.000 0.524 71 W N 4.952 126.274 121.300 0.037 0.000 2.311 71 W HA 0.510 5.176 4.660 0.010 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 8.856 128.934 120.570 -0.821 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 1.933 39.608 38.000 -0.542 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 -1.012 175.870 177.300 -0.696 0.000 1.226 73 P CA -0.278 62.099 63.100 -1.206 0.000 0.765 73 P CB 0.346 31.473 31.700 -0.956 0.000 0.835 74 E N 2.974 122.892 120.200 -0.471 0.000 2.104 74 E HA 0.152 4.508 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 -0.166 56.048 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 4.446 124.889 120.570 -0.211 0.000 2.297 75 I HA 0.211 4.387 4.170 0.009 0.000 0.291 75 I C 0.359 176.406 176.117 -0.117 0.000 1.033 75 I CA -0.313 60.918 61.300 -0.115 0.000 1.253 75 I CB 0.641 38.594 38.000 -0.078 0.000 1.396 75 I HN 0.371 nan 8.210 nan 0.000 0.476 76 R N 5.171 125.642 120.500 -0.049 0.000 2.604 76 R HA 0.564 4.909 4.340 0.009 0.000 0.287 76 R C -0.820 175.557 176.300 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 -0.033 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 -1.196 56.785 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 0.253 nan 8.300 nan 0.000 0.547 78 V N 1.757 121.830 119.914 0.264 0.000 2.331 78 V HA -0.175 3.951 4.120 0.009 0.000 0.242 78 V C 0.709 176.901 176.094 0.162 0.000 1.034 78 V CA 1.236 63.644 62.300 0.181 0.000 1.027 78 V CB -0.739 31.188 31.823 0.173 0.000 0.667 78 V HN 0.758 nan 8.190 nan 0.000 0.457 79 N N 1.107 119.925 118.700 0.196 0.000 3.124 79 N HA 0.395 5.140 4.740 0.009 0.000 0.284 79 N C -0.932 174.632 175.510 0.089 0.000 1.209 79 N CA -0.120 53.011 53.050 0.135 0.000 1.149 79 N CB 0.639 39.211 38.487 0.142 0.000 1.434 79 N HN 0.230 nan 8.380 nan 0.000 0.529 80 V N 0.360 120.330 119.914 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 1.943 122.156 120.200 0.021 0.000 1.997 81 E HA -0.079 4.277 4.350 0.009 0.000 0.196 81 E C -0.070 176.537 176.600 0.012 0.000 0.990 81 E CA 1.164 57.572 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 0.238 118.943 118.700 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 0.590 39.077 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 18.887 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 0.252 4.598 4.340 0.009 0.000 0.269 84 R C -0.973 175.294 176.300 -0.055 0.000 1.068 84 R CA -0.350 55.671 56.100 -0.133 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 0.242 120.660 120.400 0.029 0.000 2.432 85 D HA 0.359 5.005 4.640 0.009 0.000 0.265 85 D C -1.285 175.067 176.300 0.085 0.000 1.160 85 D CA -0.140 53.887 54.000 0.045 0.000 0.911 85 D CB 1.235 42.066 40.800 0.050 0.000 1.052 85 D HN 0.609 nan 8.370 nan 0.000 0.508 86 A N 2.496 125.356 122.820 0.067 0.000 2.337 86 A HA 0.716 5.041 4.320 0.009 0.000 0.331 86 A C -0.824 176.807 177.584 0.078 0.000 1.137 86 A CA -0.655 51.446 52.037 0.107 0.000 0.807 86 A CB 1.354 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 0.409 120.861 120.400 0.087 0.000 2.788 87 D HA 0.430 5.075 4.640 0.009 0.000 0.247 87 D C -0.844 175.482 176.300 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 2.603 122.526 119.914 0.015 0.000 2.530 88 V HA 0.102 4.228 4.120 0.009 0.000 0.282 88 V C 1.190 177.232 176.094 -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 3.029 122.843 119.914 -0.168 0.000 2.672 89 V HA 0.214 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 1.135 63.352 62.300 -0.137 0.000 1.081 89 V CB 0.502 32.224 31.823 -0.169 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 -0.121 0.000 1.260 90 D CA -0.263 53.657 54.000 -0.132 0.000 0.817 90 D CB 1.206 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 2.131 122.686 120.570 -0.025 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 0.054 0.000 0.994 91 I CA -0.523 60.811 61.300 0.057 0.000 1.191 91 I CB 1.840 39.941 38.000 0.169 0.000 1.343 91 I HN 0.158 nan 8.210 nan 0.000 0.458 92 S N 5.269 120.987 115.700 0.030 0.000 2.707 92 S HA 0.439 4.915 4.470 0.009 0.000 0.312 92 S C -0.355 174.273 174.600 0.047 0.000 1.116 92 S CA -0.574 57.644 58.200 0.029 0.000 1.078 92 S CB 1.697 64.897 63.200 -0.001 0.000 0.997 92 S HN 0.277 nan 8.310 nan 0.000 0.477 93 V N 3.003 122.983 119.914 0.111 0.000 2.383 93 V HA 0.462 4.587 4.120 0.009 0.000 0.275 93 V C 0.553 176.874 176.094 0.378 0.000 1.036 93 V CA -0.445 61.958 62.300 0.172 0.000 0.889 93 V CB 1.538 33.499 31.823 0.229 0.000 0.985 93 V HN 0.787 nan 8.190 nan 0.000 0.459 94 S N 5.279 121.177 115.700 0.330 0.000 2.616 94 S HA 0.416 4.892 4.470 0.009 0.000 0.277 94 S C -1.442 173.154 174.600 -0.006 0.000 1.234 94 S CA -1.450 56.922 58.200 0.288 0.000 1.028 94 S CB 1.585 64.823 63.200 0.063 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 0.636 177.581 177.300 -0.592 0.000 1.154 95 P CA 1.571 63.822 63.100 -1.414 0.000 0.872 95 P CB -0.135 31.095 31.700 -0.783 0.000 0.790 96 D N -1.984 118.244 120.400 -0.288 0.000 2.350 96 D HA 0.011 4.657 4.640 0.009 0.000 0.216 96 D C 1.231 177.480 176.300 -0.084 0.000 0.968 96 D CA 1.154 55.063 54.000 -0.151 0.000 0.894 96 D CB -1.091 39.652 40.800 -0.095 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 2.167 97 G HA2 -0.185 3.781 3.960 0.009 0.000 0.194 97 G HA3 -0.185 3.781 3.960 0.009 0.000 0.194 97 G C -0.044 174.841 174.900 -0.025 0.000 1.027 97 G CA -0.034 45.081 45.100 0.024 0.000 0.717 97 G HN 0.418 nan 8.290 nan 0.000 0.501 98 T N 0.648 115.178 114.554 -0.040 0.000 2.767 98 T HA 0.578 4.934 4.350 0.009 0.000 0.284 98 T C 0.556 175.136 174.700 -0.201 0.000 0.973 98 T CA -0.230 61.798 62.100 -0.120 0.000 0.996 98 T CB 1.822 70.649 68.868 -0.068 0.000 0.927 98 T HN 0.570 nan 8.240 nan 0.000 0.456 99 V N 4.681 124.297 119.914 -0.497 0.000 2.612 99 V HA 0.499 4.624 4.120 0.009 0.000 0.301 99 V C -0.036 175.796 176.094 -0.436 0.000 1.046 99 V CA -0.855 61.070 62.300 -0.625 0.000 0.946 99 V CB 1.704 32.736 31.823 -1.318 0.000 1.003 99 V HN 0.704 nan 8.190 nan 0.000 0.459 100 Q N 2.769 122.441 119.800 -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 55.387 55.803 -0.059 0.000 0.716 100 Q CB 2.209 30.925 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 5.084 4.550 0.009 0.000 0.324 101 Y C -1.058 174.867 175.900 0.042 0.000 1.190 101 Y CA -0.864 57.283 58.100 0.078 0.000 1.215 101 Y CB 0.930 39.536 38.460 0.244 0.000 1.221 101 Y HN 0.519 nan 8.280 nan 0.000 0.486 102 L N 6.102 126.947 121.223 -0.631 0.000 2.680 102 L HA 0.309 4.655 4.340 0.009 0.000 0.260 102 L C -1.325 175.197 176.870 -0.579 0.000 0.975 102 L CA -0.250 54.304 54.840 -0.475 0.000 0.920 102 L CB 1.137 42.966 42.059 -0.384 0.000 1.234 102 L HN 0.792 nan 8.230 nan 0.000 0.429 103 E N 3.489 123.464 120.200 -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 55.181 56.400 -0.106 0.000 0.858 103 E CB 1.844 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 1.595 122.239 120.500 0.240 0.000 2.435 104 R HA 0.269 4.615 4.340 0.009 0.000 0.308 104 R C -1.483 174.943 176.300 0.211 0.000 0.975 104 R CA -0.565 55.724 56.100 0.315 0.000 0.867 104 R CB 0.533 31.012 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 -0.543 175.286 175.800 0.048 0.000 1.060 105 F CA -1.062 56.965 58.000 0.045 0.000 0.997 105 F CB 1.663 40.658 39.000 -0.008 0.000 1.271 105 F HN 0.294 nan 8.300 nan 0.000 0.488 106 S N 1.103 116.881 115.700 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 -0.259 57.968 58.200 0.045 0.000 1.051 106 S CB 0.630 63.844 63.200 0.024 0.000 1.037 106 S HN 1.345 nan 8.310 nan 0.000 0.485 107 A N 3.107 126.086 122.820 0.266 0.000 2.350 107 A HA 0.916 5.241 4.320 0.009 0.000 0.318 107 A C -0.047 177.508 177.584 -0.048 0.000 1.132 107 A CA -1.261 50.872 52.037 0.160 0.000 0.811 107 A CB 1.230 20.417 19.000 0.312 0.000 1.313 107 A HN 1.054 nan 8.150 nan 0.000 0.454 108 R N 0.936 121.385 120.500 -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 -0.215 0.000 0.969 108 R CA -0.346 55.625 56.100 -0.215 0.000 0.832 108 R CB 0.869 31.084 30.300 -0.143 0.000 1.139 108 R HN 0.344 nan 8.270 nan 0.000 0.457 109 V N 4.942 124.582 119.914 -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 -0.654 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 -0.131 176.800 176.870 0.102 0.000 1.018 110 L CA 0.211 55.085 54.840 0.057 0.000 0.876 110 L CB 1.211 43.298 42.059 0.048 0.000 1.236 110 L HN 0.769 nan 8.230 nan 0.000 0.436 111 S N 5.928 121.714 115.700 0.144 0.000 2.532 111 S HA 0.663 5.138 4.470 0.009 0.000 0.299 111 S C -2.539 172.101 174.600 0.068 0.000 1.105 111 S CA -1.417 56.852 58.200 0.115 0.000 1.018 111 S CB 1.631 64.898 63.200 0.112 0.000 1.021 111 S HN 0.342 nan 8.310 nan 0.000 0.483 112 P HA 0.243 nan 4.420 nan 0.000 0.269 112 P C -0.991 176.276 177.300 -0.054 0.000 1.217 112 P CA -0.238 62.885 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 0.370 121.513 121.223 -0.134 0.000 2.309 113 L HA 0.488 4.834 4.340 0.009 0.000 0.261 113 L C 0.069 176.693 176.870 -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 -0.006 120.152 120.400 -0.403 0.000 2.477 114 D HA 0.315 4.960 4.640 0.009 0.000 0.239 114 D C -0.207 175.998 176.300 -0.157 0.000 1.102 114 D CA -0.216 53.627 54.000 -0.261 0.000 0.901 114 D CB 0.441 41.106 40.800 -0.226 0.000 1.026 114 D HN 0.262 nan 8.370 nan 0.000 0.515 115 F N 1.623 121.786 119.950 0.355 0.000 2.695 115 F HA 0.219 4.752 4.527 0.010 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 0.442 121.134 120.500 0.320 0.000 2.148 116 R HA 0.009 4.355 4.340 0.009 0.000 0.227 116 R C 1.199 177.561 176.300 0.104 0.000 1.103 116 R CA 0.969 57.146 56.100 0.129 0.000 0.983 116 R CB 0.052 30.208 30.300 -0.241 0.000 0.874 116 R HN 0.231 nan 8.270 nan 0.000 0.451 117 R N -0.602 119.953 120.500 0.091 0.000 2.696 117 R HA 0.036 4.382 4.340 0.009 0.000 0.355 117 R C 0.282 176.767 176.300 0.308 0.000 1.138 117 R CA -0.266 55.892 56.100 0.095 0.000 1.059 117 R CB 0.135 30.168 30.300 -0.444 0.000 1.380 117 R HN 0.184 nan 8.270 nan 0.000 0.578 118 Y N 3.371 123.872 120.300 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 0.098 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 0.218 176.843 177.300 -1.124 0.000 1.167 119 P CA 1.469 63.995 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 0.064 119.863 119.950 -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 -1.093 56.718 58.000 -0.316 0.000 1.265 120 F CB -0.112 38.705 39.000 -0.305 0.000 0.992 120 F HN -0.146 nan 8.300 nan 0.000 0.511 121 D N -0.312 120.026 120.400 -0.104 0.000 2.354 121 D HA 0.291 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 -0.187 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 -0.042 115.659 115.700 0.002 0.000 2.526 122 S HA 0.396 4.872 4.470 0.009 0.000 0.293 122 S C -0.813 173.794 174.600 0.012 0.000 1.092 122 S CA -0.756 57.472 58.200 0.048 0.000 0.980 122 S CB 1.585 64.782 63.200 -0.005 0.000 1.048 122 S HN 0.375 nan 8.310 nan 0.000 0.483 123 Q N 0.880 120.685 119.800 0.007 0.000 2.458 123 Q HA 0.562 4.908 4.340 0.009 0.000 0.282 123 Q C -0.788 175.094 176.000 -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 -0.256 0.000 1.425 123 Q HN 0.617 nan 8.270 nan 0.000 0.437 124 T N 0.922 115.324 114.554 -0.254 0.000 3.103 124 T HA 0.498 4.853 4.350 0.009 0.000 0.352 124 T C -0.793 173.597 174.700 -0.517 0.000 1.048 124 T CA -0.346 61.563 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 0.356 nan 8.240 nan 0.000 0.498 125 L N 4.774 125.669 121.223 -0.546 0.000 2.418 125 L HA 0.565 4.910 4.340 0.009 0.000 0.265 125 L C 0.472 176.986 176.870 -0.594 0.000 1.143 125 L CA -0.873 53.634 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 3.169 122.149 119.070 -0.150 0.000 2.589 126 H HA 0.521 5.083 4.556 0.009 0.000 0.351 126 H C -0.738 174.418 175.328 -0.288 0.000 1.074 126 H CA -0.502 55.377 56.048 -0.282 0.000 1.203 126 H CB 2.191 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 2.486 122.994 120.570 -0.104 0.000 2.441 127 I HA 0.099 4.275 4.170 0.009 0.000 0.295 127 I C -0.087 175.926 176.117 -0.174 0.000 0.994 127 I CA -0.614 60.551 61.300 -0.225 0.000 1.144 127 I CB 1.507 39.377 38.000 -0.216 0.000 1.314 127 I HN 0.480 nan 8.210 nan 0.000 0.445 128 Y N 4.074 124.305 120.300 -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 -0.323 57.793 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 0.866 122.233 121.223 0.239 0.000 2.827 129 L HA -0.203 4.143 4.340 0.009 0.000 0.637 129 L C -0.678 176.319 176.870 0.212 0.000 1.007 129 L CA 0.370 55.370 54.840 0.267 0.000 1.336 129 L CB -1.481 40.736 42.059 0.263 0.000 1.826 129 L HN 0.193 nan 8.230 nan 0.000 0.871 130 I N -0.005 120.668 120.570 0.172 0.000 3.100 130 I HA 0.965 5.140 4.170 0.009 0.000 0.312 130 I C -0.084 176.083 176.117 0.082 0.000 1.063 130 I CA -1.265 60.114 61.300 0.132 0.000 1.031 130 I CB 2.211 40.285 38.000 0.123 0.000 1.243 130 I HN 0.177 nan 8.210 nan 0.000 0.483 131 V N 2.168 122.121 119.914 0.065 0.000 2.711 131 V HA 0.477 4.602 4.120 0.009 0.000 0.304 131 V C -0.993 175.117 176.094 0.027 0.000 1.097 131 V CA -0.482 61.830 62.300 0.019 0.000 0.906 131 V CB 1.927 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 55.919 56.100 0.018 0.000 0.929 132 R CB 1.423 31.724 30.300 0.002 0.000 1.046 132 R HN 0.849 nan 8.270 nan 0.000 0.461 133 S N 1.966 117.685 115.700 0.032 0.000 2.672 133 S HA 0.324 4.800 4.470 0.009 0.000 0.276 133 S C 0.692 175.307 174.600 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 -0.071 119.855 119.914 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 0.355 62.660 62.300 0.007 0.000 1.412 134 V CB -0.848 30.987 31.823 0.019 0.000 1.991 134 V HN 0.905 nan 8.190 nan 0.000 0.469 135 D N 0.465 120.845 120.400 -0.034 0.000 2.355 135 D HA 0.041 4.687 4.640 0.009 0.000 0.206 135 D C 0.427 176.696 176.300 -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 41.244 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 2.476 71.281 68.868 -0.105 0.000 0.992 136 T HN -0.116 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 -0.366 175.938 176.300 0.008 0.000 1.077 137 R CA -0.392 55.708 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 1.694 120.407 118.700 0.023 0.000 2.399 138 N HA 0.481 5.227 4.740 0.009 0.000 0.295 138 N C -0.586 174.941 175.510 0.029 0.000 1.048 138 N CA -0.348 52.722 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 0.005 176.147 176.117 0.041 0.000 1.032 139 I CA -1.216 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 4.408 124.347 119.914 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 -0.537 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 0.210 121.479 121.223 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 43.778 42.059 0.037 0.000 1.470 141 L HN 1.143 nan 8.230 nan 0.000 0.421 142 A N 2.709 125.542 122.820 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 -0.256 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 3.369 123.338 119.914 0.090 0.000 2.357 143 V HA 0.153 4.279 4.120 0.009 0.000 0.284 143 V C -0.020 176.126 176.094 0.086 0.000 1.018 143 V CA -0.128 62.220 62.300 0.081 0.000 0.841 143 V CB 1.283 33.164 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 4.638 4.640 0.009 0.000 0.220 144 D C 1.587 177.937 176.300 0.084 0.000 0.994 144 D CA 0.565 54.600 54.000 0.058 0.000 0.890 144 D CB 0.216 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 1.651 178.412 176.600 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 0.048 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 1.083 177.803 176.600 0.199 0.000 1.056 147 K CA 0.591 57.026 56.287 0.246 0.000 1.069 147 K CB 0.417 33.041 32.500 0.207 0.000 0.888 147 K HN 0.099 nan 8.250 nan 0.000 0.546 148 V N 0.096 120.135 119.914 0.208 0.000 3.437 148 V HA 0.035 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 0.675 63.086 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 0.240 4.205 3.960 0.009 0.000 0.269 149 G HA3 0.240 4.205 3.960 0.009 0.000 0.269 149 G C -0.041 174.778 174.900 -0.135 0.000 1.069 149 G CA 0.392 45.508 45.100 0.028 0.000 1.080 149 G HN 0.828 nan 8.290 nan 0.000 0.405 150 K N 2.473 122.428 120.400 -0.743 0.000 2.479 150 K HA -0.036 4.290 4.320 0.009 0.000 0.320 150 K C -0.710 175.607 176.600 -0.472 0.000 1.255 150 K CA -0.653 55.371 56.287 -0.439 0.000 1.151 150 K CB 0.228 32.655 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 -0.302 175.175 175.510 -0.054 0.000 1.271 151 N CA -0.181 52.815 53.050 -0.091 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 1.083 121.480 120.400 -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 0.070 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 0.309 176.572 176.300 -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 42.125 40.800 -0.059 0.000 1.190 153 D HN -0.015 nan 8.370 nan 0.000 0.524 154 V N 0.952 120.843 119.914 -0.038 0.000 2.509 154 V HA 0.070 4.196 4.120 0.009 0.000 0.297 154 V C 1.386 177.533 176.094 0.088 0.000 1.014 154 V CA 0.043 62.347 62.300 0.006 0.000 1.127 154 V CB -0.178 31.617 31.823 -0.046 0.000 0.925 154 V HN -0.021 nan 8.190 nan 0.000 0.480 155 F N 3.701 123.653 119.950 0.002 0.000 2.150 155 F HA 0.334 4.867 4.527 0.009 0.000 0.273 155 F C 1.173 177.000 175.800 0.044 0.000 1.223 155 F CA 0.161 58.177 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 -0.299 176.666 176.870 0.159 0.000 1.220 156 L CA 0.544 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 -0.093 114.388 114.554 -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 69.741 68.868 -0.264 0.000 0.987 157 T HN 2.112 nan 8.240 nan 0.000 0.535 158 G N 1.516 110.376 108.800 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 -0.206 44.848 45.100 -0.076 0.000 0.633 158 G HN 0.798 nan 8.290 nan 0.000 0.525 159 W N 0.862 122.152 121.300 -0.017 0.000 2.844 159 W HA 0.671 5.337 4.660 0.010 0.000 0.340 159 W C -0.716 175.787 176.519 -0.027 0.000 1.093 159 W CA -0.994 56.327 57.345 -0.040 0.000 1.212 159 W CB 1.151 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 2.361 122.869 120.400 0.180 0.000 2.249 160 D HA 0.339 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 -0.165 53.896 54.000 0.102 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 1.377 39.369 38.000 -0.013 0.000 1.401 161 I HN 0.293 nan 8.210 nan 0.000 0.485 162 E N 3.271 123.472 120.200 0.001 0.000 2.201 162 E HA 0.047 4.403 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 0.529 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 -1.153 114.557 115.700 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 -0.899 57.331 58.200 0.049 0.000 0.827 163 S CB -0.774 62.440 63.200 0.022 0.000 1.041 163 S HN 0.150 nan 8.310 nan 0.000 0.470 164 F N 3.849 123.774 119.950 -0.042 0.000 2.404 164 F HA 0.696 5.229 4.527 0.010 0.000 0.354 164 F C 0.494 176.304 175.800 0.015 0.000 1.122 164 F CA 0.482 58.469 58.000 -0.020 0.000 1.080 164 F CB 1.275 40.265 39.000 -0.018 0.000 1.131 164 F HN 1.088 nan 8.300 nan 0.000 0.471 165 T N 3.009 117.384 114.554 -0.299 0.000 2.731 165 T HA 0.835 5.191 4.350 0.009 0.000 0.300 165 T C -1.512 172.926 174.700 -0.437 0.000 1.283 165 T CA -0.727 61.169 62.100 -0.341 0.000 1.005 165 T CB 1.508 70.282 68.868 -0.158 0.000 1.420 165 T HN 0.852 nan 8.240 nan 0.000 0.503 166 A N 0.724 123.291 122.820 -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 20.210 19.000 -1.059 0.000 1.284 166 A HN 1.039 nan 8.150 nan 0.000 0.415 167 V N 3.720 123.484 119.914 -0.250 0.000 2.405 167 V HA 0.139 4.265 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 0.489 32.264 31.823 -0.080 0.000 1.015 167 V HN 1.007 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 1.176 177.225 176.094 -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 4.709 4.320 0.009 0.000 0.282 169 K C -2.289 174.265 176.600 -0.078 0.000 1.035 169 K CA -1.568 54.680 56.287 -0.065 0.000 0.973 169 K CB 0.786 33.248 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 -1.291 175.916 177.300 -0.155 0.000 1.278 170 P CA -0.808 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 1.680 124.357 122.820 -0.238 0.000 2.258 171 A HA 0.440 4.766 4.320 0.009 0.000 0.316 171 A C -0.384 176.839 177.584 -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 2.765 121.188 118.700 -0.461 0.000 2.955 172 N HA 0.427 5.173 4.740 0.009 0.000 0.242 172 N C -0.810 174.526 175.510 -0.291 0.000 1.123 172 N CA -0.131 52.722 53.050 -0.328 0.000 0.949 172 N CB -0.011 38.389 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 0.530 5.063 4.527 0.009 0.000 0.316 173 F C 1.204 176.987 175.800 -0.029 0.000 1.220 173 F CA -1.427 56.551 58.000 -0.038 0.000 1.241 173 F CB 0.340 39.313 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 0.723 nan 8.150 nan 0.000 0.512 175 L N 1.958 123.203 121.223 0.038 0.000 2.427 175 L HA 0.508 4.854 4.340 0.009 0.000 0.264 175 L C -0.175 176.675 176.870 -0.034 0.000 0.989 175 L CA 0.298 55.114 54.840 -0.040 0.000 0.865 175 L CB 0.322 42.290 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 0.813 57.199 56.400 -0.023 0.000 0.666 176 E CB -0.827 28.855 29.700 -0.032 0.000 1.147 176 E HN 0.976 nan 8.360 nan 0.000 0.384 177 D N -0.427 119.970 120.400 -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 31.486 30.300 0.008 0.000 1.252 178 R HN 0.055 nan 8.270 nan 0.000 0.456 179 L N 1.298 122.542 121.223 0.034 0.000 2.326 179 L HA 0.518 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 0.900 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 2.116 122.403 120.200 0.145 0.000 2.320 180 E HA 0.589 4.945 4.350 0.009 0.000 0.264 180 E C -1.216 175.492 176.600 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 31.812 29.700 0.194 0.000 1.262 180 E HN 0.674 nan 8.360 nan 0.000 0.428 181 S N 0.883 116.661 115.700 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 0.077 0.000 1.124 181 S CA -0.735 57.491 58.200 0.043 0.000 1.011 181 S CB 0.822 64.035 63.200 0.021 0.000 1.016 181 S HN 0.421 nan 8.310 nan 0.000 0.485 182 K N 5.044 125.447 120.400 0.005 0.000 2.371 182 K HA 0.599 4.925 4.320 0.009 0.000 0.251 182 K C -1.554 175.054 176.600 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 33.707 32.500 0.091 0.000 1.204 182 K HN 0.632 nan 8.250 nan 0.000 0.427 183 L N 2.014 123.301 121.223 0.107 0.000 2.333 183 L HA 0.368 4.714 4.340 0.009 0.000 0.269 183 L C -0.842 176.158 176.870 0.216 0.000 1.010 183 L CA -0.911 53.992 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 1.315 121.773 120.400 0.097 0.000 2.381 184 D HA 0.260 4.905 4.640 0.009 0.000 0.235 184 D C -1.377 174.904 176.300 -0.031 0.000 1.068 184 D CA -0.126 54.005 54.000 0.218 0.000 0.832 184 D CB 0.742 41.670 40.800 0.214 0.000 1.101 184 D HN 0.110 nan 8.370 nan 0.000 0.515 185 Y N 2.015 122.357 120.300 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 -0.513 57.575 58.100 -0.019 0.000 1.140 185 Y CB 1.438 39.914 38.460 0.028 0.000 1.173 185 Y HN 0.126 nan 8.280 nan 0.000 0.486 186 Q N 3.484 123.326 119.800 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 -1.076 54.728 55.803 0.002 0.000 0.849 186 Q CB 2.291 30.986 28.738 -0.072 0.000 1.274 186 Q HN 0.447 nan 8.270 nan 0.000 0.449 187 L N 3.389 124.640 121.223 0.048 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 54.659 54.840 0.004 0.000 0.826 187 L CB 0.844 42.779 42.059 -0.206 0.000 1.211 187 L HN 0.474 nan 8.230 nan 0.000 0.422 188 R N 6.587 127.029 120.500 -0.097 0.000 2.207 188 R HA 0.574 4.919 4.340 0.009 0.000 0.334 188 R C -0.699 175.542 176.300 -0.097 0.000 1.013 188 R CA -0.376 55.656 56.100 -0.113 0.000 0.858 188 R CB 0.883 31.145 30.300 -0.063 0.000 1.094 188 R HN 0.802 nan 8.270 nan 0.000 0.457 189 I N -0.925 119.578 120.570 -0.112 0.000 2.828 189 I HA 0.557 4.733 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 2.516 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 3.237 119.071 115.700 0.223 0.000 2.532 190 S HA 0.643 5.119 4.470 0.009 0.000 0.301 190 S C -0.394 174.324 174.600 0.198 0.000 1.083 190 S CA -0.915 57.414 58.200 0.214 0.000 1.025 190 S CB 1.986 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 0.795 121.217 120.500 -0.130 0.000 2.641 191 R HA 0.193 4.538 4.340 0.009 0.000 0.269 191 R C -0.337 175.706 176.300 -0.429 0.000 1.074 191 R CA -0.029 55.604 56.100 -0.778 0.000 1.133 191 R CB 0.333 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 -0.414 55.164 55.803 -0.376 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 0.461 5.016 4.550 0.009 0.000 0.327 193 Y C 0.089 175.980 175.900 -0.015 0.000 1.172 193 Y CA -0.610 57.193 58.100 -0.495 0.000 1.280 193 Y CB 0.512 38.555 38.460 -0.695 0.000 1.234 193 Y HN 0.569 nan 8.280 nan 0.000 0.512 194 F N 0.508 120.432 119.950 -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 -0.913 38.012 39.000 -0.125 0.000 2.099 194 F HN 0.402 nan 8.300 nan 0.000 0.103 195 S N 0.870 116.747 115.700 0.295 0.000 2.461 195 S HA -0.227 4.248 4.470 0.009 0.000 0.246 195 S C 1.531 176.207 174.600 0.127 0.000 1.007 195 S CA 1.762 60.060 58.200 0.165 0.000 0.976 195 S CB -1.039 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 1.273 121.535 120.300 -0.063 0.000 2.439 196 Y HA 0.197 4.752 4.550 0.010 0.000 0.292 196 Y C 2.007 177.870 175.900 -0.061 0.000 1.130 196 Y CA -0.360 57.707 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 -0.011 120.574 120.570 0.026 0.000 2.260 197 I HA -0.126 4.050 4.170 0.009 0.000 0.237 197 I C -0.574 175.465 176.117 -0.131 0.000 1.075 197 I CA 0.593 61.864 61.300 -0.049 0.000 1.376 197 I CB -1.329 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 -0.073 nan 4.420 nan 0.000 0.225 198 P C 0.762 178.009 177.300 -0.089 0.000 1.148 198 P CA 1.364 64.369 63.100 -0.158 0.000 0.779 198 P CB -0.035 31.556 31.700 -0.183 0.000 0.780 199 N N -2.056 116.599 118.700 -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 0.517 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 0.076 nan 8.380 nan 0.000 0.461 200 I N 0.505 121.087 120.570 0.020 0.000 3.746 200 I HA 0.097 4.272 4.170 0.009 0.000 0.262 200 I C 2.015 178.151 176.117 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 1.672 122.239 120.570 -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 1.708 62.985 61.300 -0.038 0.000 1.317 201 I CB -1.158 36.873 38.000 0.051 0.000 1.037 201 I HN 0.153 nan 8.210 nan 0.000 0.398 202 L N 0.490 121.551 121.223 -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 2.004 56.500 54.840 -0.574 0.000 0.751 202 L CB -2.361 39.303 42.059 -0.658 0.000 0.889 202 L HN 0.152 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 1.630 64.482 63.100 -0.414 0.000 0.828 203 P CB -0.032 31.598 31.700 -0.117 0.000 0.783 204 M N -1.946 117.274 119.600 -0.634 0.000 2.296 204 M HA -0.104 4.382 4.480 0.009 0.000 0.265 204 M C 1.757 177.780 176.300 -0.461 0.000 1.064 204 M CA 1.519 56.457 55.300 -0.602 0.000 1.109 204 M CB -0.431 31.942 32.600 -0.378 0.000 1.396 204 M HN -0.031 nan 8.290 nan 0.000 0.430 205 L N -1.495 119.427 121.223 -0.501 0.000 2.071 205 L HA -0.094 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 1.021 55.423 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 4.149 4.527 0.010 0.000 0.295 206 F C 2.563 178.146 175.800 -0.361 0.000 1.102 206 F CA 1.803 59.590 58.000 -0.356 0.000 1.225 206 F CB -0.518 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 -1.002 119.476 120.570 -0.153 0.000 2.756 207 I HA -0.162 4.013 4.170 0.009 0.000 0.262 207 I C 2.000 177.961 176.117 -0.260 0.000 1.225 207 I CA 1.045 62.248 61.300 -0.162 0.000 1.472 207 I CB -0.332 37.586 38.000 -0.138 0.000 1.094 207 I HN 0.170 nan 8.210 nan 0.000 0.454 208 L N 0.044 120.981 121.223 -0.476 0.000 2.162 208 L HA 0.072 4.417 4.340 0.009 0.000 0.205 208 L C 2.036 178.300 176.870 -1.011 0.000 1.086 208 L CA 1.550 55.929 54.840 -0.768 0.000 0.778 208 L CB -0.534 40.976 42.059 -0.915 0.000 0.928 208 L HN 0.081 nan 8.230 nan 0.000 0.446 209 F N 0.329 119.857 119.950 -0.704 0.000 2.039 209 F HA -0.140 4.392 4.527 0.009 0.000 0.294 209 F C 2.458 178.034 175.800 -0.373 0.000 1.130 209 F CA 1.248 58.909 58.000 -0.565 0.000 1.189 209 F CB -1.355 37.560 39.000 -0.143 0.000 0.983 209 F HN -0.038 nan 8.300 nan 0.000 0.471 210 I N 0.154 120.696 120.570 -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 2.111 63.364 61.300 -0.079 0.000 1.293 210 I CB -0.963 36.989 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 -0.255 0.000 2.389 211 S HA -0.237 4.239 4.470 0.009 0.000 0.231 211 S C 1.322 175.792 174.600 -0.216 0.000 1.052 211 S CA 2.157 60.180 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 0.621 121.731 121.300 -0.315 0.000 3.067 212 W HA 0.597 5.262 4.660 0.008 0.000 0.417 212 W C 1.215 177.491 176.519 -0.404 0.000 1.029 212 W CA -0.500 56.484 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 1.334 115.959 114.554 0.120 0.000 3.051 213 T HA 0.038 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 1.655 63.828 62.100 0.122 0.000 1.107 213 T CB -0.145 68.728 68.868 0.009 0.000 0.898 213 T HN 0.299 nan 8.240 nan 0.000 0.517 214 A N -0.419 122.429 122.820 0.046 0.000 2.412 214 A HA 0.384 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 -0.857 18.156 19.000 0.021 0.000 0.983 214 A HN 0.666 nan 8.150 nan 0.000 0.508 215 F N -2.393 117.696 119.950 0.231 0.000 2.731 215 F HA 0.087 4.618 4.527 0.008 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 0.510 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 0.006 0.000 0.426 216 W C 0.262 176.806 176.519 0.042 0.000 0.950 216 W CA 0.002 57.380 57.345 0.056 0.000 2.150 216 W CB 0.524 30.004 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 0.499 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 0.626 115.233 114.554 0.088 0.000 2.959 218 T HA 0.147 4.502 4.350 0.009 0.000 0.254 218 T C 0.511 175.275 174.700 0.108 0.000 1.003 218 T CA 0.143 62.294 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 2.479 118.235 115.700 0.092 0.000 2.701 219 S HA 0.234 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 -0.231 63.007 63.200 0.063 0.000 1.257 219 S HN 0.260 nan 8.310 nan 0.000 0.532 220 Y N 3.232 123.492 120.300 -0.068 0.000 2.100 220 Y HA -0.373 4.181 4.550 0.005 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 -0.452 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 -0.897 119.290 120.200 -0.021 0.000 2.058 221 E HA -0.236 4.119 4.350 0.009 0.000 0.194 221 E C 2.216 178.768 176.600 -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 29.247 29.700 0.006 0.000 0.746 221 E HN 0.539 nan 8.360 nan 0.000 0.450 222 A N 0.827 123.627 122.820 -0.034 0.000 2.208 222 A HA -0.029 4.296 4.320 0.009 0.000 0.209 222 A C 1.514 179.078 177.584 -0.034 0.000 1.161 222 A CA 0.556 52.579 52.037 -0.024 0.000 0.782 222 A CB -0.045 18.958 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 -0.036 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 1.465 54.480 53.050 -0.058 0.000 0.898 223 N CB 0.178 38.663 38.487 -0.002 0.000 1.010 223 N HN 0.420 nan 8.380 nan 0.000 0.445 224 V N -2.661 117.103 119.914 -0.249 0.000 2.599 224 V HA 0.052 4.178 4.120 0.009 0.000 0.245 224 V C 1.912 177.935 176.094 -0.119 0.000 1.046 224 V CA 1.359 63.514 62.300 -0.241 0.000 1.065 224 V CB -1.033 30.545 31.823 -0.409 0.000 0.703 224 V HN 0.010 nan 8.190 nan 0.000 0.464 225 T N 1.320 115.813 114.554 -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 63.982 62.100 -0.051 0.000 1.136 225 T CB -0.288 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 1.566 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 -0.954 118.953 119.914 -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 1.108 63.421 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 -0.559 119.391 119.914 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 2.198 64.544 62.300 0.078 0.000 1.036 228 V CB -0.141 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 0.106 115.835 115.700 0.050 0.000 2.383 229 S HA -0.209 4.267 4.470 0.009 0.000 0.229 229 S C 2.123 176.763 174.600 0.067 0.000 1.030 229 S CA 2.015 60.242 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 63.038 62.100 0.153 0.000 1.139 230 T CB -0.582 68.393 68.868 0.178 0.000 0.874 230 T HN 0.222 nan 8.240 nan 0.000 0.455 231 L N 0.809 122.150 121.223 0.196 0.000 2.081 231 L HA 0.074 4.420 4.340 0.009 0.000 0.212 231 L C 2.270 179.092 176.870 -0.080 0.000 1.080 231 L CA 1.375 56.116 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 -0.845 119.739 120.570 0.023 0.000 2.163 232 I HA -0.257 3.918 4.170 0.009 0.000 0.240 232 I C 2.474 178.623 176.117 0.052 0.000 1.081 232 I CA 1.142 62.467 61.300 0.041 0.000 1.353 232 I CB -0.481 37.545 38.000 0.043 0.000 1.054 232 I HN 0.332 nan 8.210 nan 0.000 0.407 233 A N -0.403 122.457 122.820 0.066 0.000 2.139 233 A HA -0.317 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 2.154 54.263 52.037 0.120 0.000 0.662 233 A CB -1.046 18.016 19.000 0.102 0.000 0.796 233 A HN 0.651 nan 8.150 nan 0.000 0.463 234 H N -1.229 117.787 119.070 -0.091 0.000 2.520 234 H HA 0.238 4.800 4.556 0.010 0.000 0.279 234 H C 1.610 176.861 175.328 -0.128 0.000 0.990 234 H CA 0.930 56.851 56.048 -0.212 0.000 1.288 234 H CB -0.057 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 0.316 120.885 120.570 -0.003 0.000 2.353 235 I HA -0.145 4.031 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 62.119 61.300 0.038 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 1.085 123.920 122.820 0.025 0.000 1.917 236 A HA -0.239 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 1.882 53.904 52.037 -0.026 0.000 0.633 236 A CB -0.923 18.091 19.000 0.022 0.000 0.819 236 A HN 0.341 nan 8.150 nan 0.000 0.448 237 F N -0.474 119.344 119.950 -0.220 0.000 2.149 237 F HA -0.036 4.496 4.527 0.009 0.000 0.294 237 F C 2.154 177.784 175.800 -0.283 0.000 1.095 237 F CA 1.229 59.071 58.000 -0.262 0.000 1.276 237 F CB -0.900 37.911 39.000 -0.315 0.000 1.023 237 F HN 0.324 nan 8.300 nan 0.000 0.480 238 N N 0.867 119.456 118.700 -0.185 0.000 2.036 238 N HA -0.224 4.522 4.740 0.009 0.000 0.195 238 N C 1.821 177.276 175.510 -0.091 0.000 1.037 238 N CA 1.884 54.844 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 -0.289 120.233 120.570 -0.079 0.000 2.226 239 I HA -0.222 3.954 4.170 0.009 0.000 0.245 239 I C 2.092 178.136 176.117 -0.121 0.000 1.100 239 I CA 0.504 61.754 61.300 -0.083 0.000 1.374 239 I CB -0.245 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 3.948 4.120 0.009 0.000 0.245 241 V C 2.277 178.251 176.094 -0.200 0.000 1.041 241 V CA 1.530 63.730 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 -0.572 119.530 120.200 -0.165 0.000 2.533 242 E HA -0.141 4.214 4.350 0.009 0.000 0.201 242 E C 1.717 178.223 176.600 -0.156 0.000 1.097 242 E CA 0.858 57.158 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 0.529 nan 8.360 nan 0.000 0.540 243 T N -0.331 114.134 114.554 -0.149 0.000 3.071 243 T HA 0.092 4.448 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 4.990 4.740 0.009 0.000 0.284 244 N C -1.307 174.129 175.510 -0.123 0.000 1.274 244 N CA 0.140 53.150 53.050 -0.067 0.000 1.045 244 N CB 0.277 38.760 38.487 -0.007 0.000 1.370 244 N HN 0.170 nan 8.380 nan 0.000 0.525 245 L N 1.077 122.171 121.223 -0.215 0.000 2.592 245 L HA 0.424 4.769 4.340 0.009 0.000 0.258 245 L C -2.380 174.290 176.870 -0.334 0.000 0.926 245 L CA -1.700 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 -0.002 nan 8.230 nan 0.000 0.415 246 P HA 0.248 nan 4.420 nan 0.000 0.276 246 P C -0.995 176.173 177.300 -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 1.111 121.431 120.400 -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 -1.341 31.107 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 -1.070 173.453 174.700 -0.296 0.000 1.079 248 T CA -0.839 61.031 62.100 -0.383 0.000 1.131 248 T CB 0.748 69.054 68.868 -0.937 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 31.549 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 0.010 0.000 0.327 250 Y C 0.101 176.032 175.900 0.051 0.000 1.162 250 Y CA -2.196 55.927 58.100 0.039 0.000 1.238 250 Y CB 0.080 38.559 38.460 0.033 0.000 1.443 250 Y HN -0.328 nan 8.280 nan 0.000 0.584 251 M N 2.375 122.131 119.600 0.259 0.000 2.167 251 M HA 0.393 4.879 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 1.104 33.839 32.600 0.225 0.000 1.589 251 M HN 0.848 nan 8.290 nan 0.000 0.431 252 T N 2.551 117.265 114.554 0.266 0.000 2.795 252 T HA 0.052 4.408 4.350 0.009 0.000 0.314 252 T C 0.633 175.740 174.700 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 0.711 0.000 2.109 253 Y HA -0.091 4.465 4.550 0.010 0.000 0.285 253 Y C 2.713 178.875 175.900 0.436 0.000 1.131 253 Y CA 2.208 60.809 58.100 0.836 0.000 1.121 253 Y CB -1.178 37.822 38.460 0.899 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 0.916 63.131 62.100 0.192 0.000 1.105 254 T CB -0.888 68.190 68.868 0.349 0.000 0.884 254 T HN 0.538 nan 8.240 nan 0.000 0.522 255 G N 1.074 109.958 108.800 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 1.720 176.687 174.900 0.110 0.000 1.166 255 G CA 0.522 45.680 45.100 0.098 0.000 0.793 255 G HN 0.589 nan 8.290 nan 0.000 0.533 256 A N 1.660 124.536 122.820 0.094 0.000 1.832 256 A HA 0.069 4.395 4.320 0.009 0.000 0.214 256 A C 2.364 179.950 177.584 0.002 0.000 1.204 256 A CA 1.397 53.471 52.037 0.061 0.000 0.606 256 A CB -0.642 18.319 19.000 -0.065 0.000 0.849 256 A HN 0.742 nan 8.150 nan 0.000 0.445 257 I N -2.709 117.742 120.570 -0.199 0.000 3.164 257 I HA -0.040 4.136 4.170 0.009 0.000 0.278 257 I C 1.627 177.711 176.117 -0.055 0.000 1.320 257 I CA 1.186 62.362 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 0.316 nan 8.210 nan 0.000 0.503 258 I N -0.470 120.118 120.570 0.030 0.000 3.645 258 I HA -0.026 4.150 4.170 0.009 0.000 0.300 258 I C 1.812 178.056 176.117 0.212 0.000 1.260 258 I CA 0.350 61.702 61.300 0.087 0.000 1.365 258 I CB 0.288 38.312 38.000 0.041 0.000 1.077 258 I HN 0.332 nan 8.210 nan 0.000 0.439 259 F N 0.409 120.416 119.950 0.095 0.000 2.505 259 F HA 0.056 4.590 4.527 0.010 0.000 0.289 259 F C 2.171 178.051 175.800 0.132 0.000 1.101 259 F CA 0.783 58.908 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 0.247 119.850 119.600 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 1.850 57.042 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 -0.840 119.628 120.570 -0.170 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 0.941 62.136 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 0.042 120.231 120.300 -0.185 0.000 2.421 262 Y HA -0.157 4.399 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 0.889 58.879 58.100 -0.184 0.000 1.255 262 Y CB -0.034 38.296 38.460 -0.218 0.000 0.991 262 Y HN 0.079 nan 8.280 nan 0.000 0.552 263 L N -2.093 119.200 121.223 0.117 0.000 2.209 263 L HA -0.062 4.284 4.340 0.009 0.000 0.207 263 L C 1.501 178.646 176.870 0.457 0.000 1.094 263 L CA 1.182 56.171 54.840 0.248 0.000 0.790 263 L CB -1.296 40.872 42.059 0.182 0.000 0.932 263 L HN 0.081 nan 8.230 nan 0.000 0.447 264 F N -2.164 117.817 119.950 0.053 0.000 2.771 264 F HA -0.064 4.469 4.527 0.010 0.000 0.299 264 F C 1.773 177.564 175.800 -0.014 0.000 1.177 264 F CA 0.128 58.103 58.000 -0.041 0.000 1.450 264 F CB -0.952 38.021 39.000 -0.045 0.000 1.114 264 F HN 0.103 nan 8.300 nan 0.000 0.587 265 Y N -2.868 117.544 120.300 0.186 0.000 2.559 265 Y HA 0.011 4.566 4.550 0.009 0.000 0.279 265 Y C 2.181 178.226 175.900 0.242 0.000 1.117 265 Y CA 0.119 58.309 58.100 0.150 0.000 1.263 265 Y CB -0.547 37.945 38.460 0.053 0.000 1.230 265 Y HN -0.038 nan 8.280 nan 0.000 0.528 266 F N 0.640 120.745 119.950 0.258 0.000 2.051 266 F HA -0.199 4.335 4.527 0.011 0.000 0.296 266 F C 2.495 178.404 175.800 0.183 0.000 1.122 266 F CA 1.861 59.971 58.000 0.183 0.000 1.201 266 F CB -0.903 38.171 39.000 0.124 0.000 0.978 266 F HN -0.106 nan 8.300 nan 0.000 0.472 267 V N -0.378 119.634 119.914 0.164 0.000 2.490 267 V HA -0.107 4.019 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 1.515 63.882 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 0.476 123.560 122.820 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 2.680 55.048 52.037 0.553 0.000 0.637 268 A CB -1.191 18.061 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 -0.183 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 1.347 63.693 62.300 0.076 0.000 1.081 269 V CB -0.578 31.288 31.823 0.071 0.000 0.686 269 V HN 0.482 nan 8.190 nan 0.000 0.468 270 I N -0.139 120.377 120.570 -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 1.469 62.703 61.300 -0.110 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 2.167 178.802 176.600 0.059 0.000 1.048 271 E CA 3.128 59.530 56.400 0.003 0.000 0.869 271 E CB -0.391 29.257 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 2.261 178.518 176.094 0.273 0.000 1.072 272 V CA 2.342 64.759 62.300 0.196 0.000 1.084 272 V CB -1.152 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 -0.622 114.071 114.554 0.232 0.000 3.014 273 T HA 0.087 4.443 4.350 0.009 0.000 0.263 273 T C 1.802 176.583 174.700 0.135 0.000 1.078 273 T CA 1.370 63.613 62.100 0.239 0.000 1.135 273 T CB 0.418 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 0.875 63.216 62.300 0.069 0.000 1.080 274 V CB -0.119 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 -0.861 118.966 119.800 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 0.830 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 -1.865 117.174 119.070 -0.053 0.000 1.719 276 H HA 0.001 4.561 4.556 0.005 0.000 0.154 276 H C -0.493 174.782 175.328 -0.088 0.000 1.014 276 H CA -0.097 55.879 56.048 -0.121 0.000 1.028 276 H CB -0.066 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 1.439 121.651 120.300 -0.146 0.000 3.127 277 Y HA 0.304 4.860 4.550 0.009 0.000 0.387 277 Y C 0.207 176.031 175.900 -0.127 0.000 1.029 277 Y CA 0.466 58.469 58.100 -0.161 0.000 1.905 277 Y CB -0.323 38.085 38.460 -0.086 0.000 2.007 277 Y HN 0.354 nan 8.280 nan 0.000 0.435 278 L N -0.156 120.947 121.223 -0.199 0.000 4.462 278 L HA 0.201 4.546 4.340 0.009 0.000 0.441 278 L C 0.910 177.671 176.870 -0.181 0.000 1.051 278 L CA 0.199 54.933 54.840 -0.177 0.000 1.640 278 L CB 0.186 42.198 42.059 -0.078 0.000 1.727 278 L HN 0.077 nan 8.230 nan 0.000 0.627 279 K N -1.048 119.223 120.400 -0.216 0.000 2.440 279 K HA 0.195 4.521 4.320 0.009 0.000 0.207 279 K C 1.366 177.818 176.600 -0.247 0.000 1.112 279 K CA 0.990 57.166 56.287 -0.184 0.000 1.036 279 K CB 0.929 33.362 32.500 -0.111 0.000 0.935 279 K HN 0.205 nan 8.250 nan 0.000 0.564 280 V N -1.373 118.324 119.914 -0.361 0.000 2.949 280 V HA 0.184 4.310 4.120 0.009 0.000 0.245 280 V C 0.310 176.223 176.094 -0.302 0.000 1.086 280 V CA 0.009 62.105 62.300 -0.340 0.000 1.097 280 V CB 0.051 31.623 31.823 -0.418 0.000 0.762 280 V HN -0.019 nan 8.190 nan 0.000 0.470 281 E N 2.010 121.982 120.200 -0.380 0.000 2.324 281 E HA 0.223 4.578 4.350 0.009 0.000 0.271 281 E C 0.224 176.691 176.600 -0.223 0.000 1.028 281 E CA 0.201 56.396 56.400 -0.341 0.000 0.890 281 E CB 1.335 30.760 29.700 -0.458 0.000 1.004 281 E HN 0.370 nan 8.360 nan 0.000 0.431 282 S N 3.193 118.791 115.700 -0.169 0.000 3.870 282 S HA -0.057 4.418 4.470 0.009 0.000 0.198 282 S C 0.591 175.126 174.600 -0.109 0.000 1.336 282 S CA 0.322 58.447 58.200 -0.124 0.000 1.049 282 S CB -0.398 62.742 63.200 -0.099 0.000 1.412 282 S HN 0.379 nan 8.310 nan 0.000 0.448 283 Q N 0.803 120.532 119.800 -0.118 0.000 3.007 283 Q HA 0.210 4.555 4.340 0.009 0.000 0.321 283 Q C -2.683 173.260 176.000 -0.095 0.000 0.784 283 Q CA -1.214 54.531 55.803 -0.097 0.000 0.990 283 Q CB 0.699 29.381 28.738 -0.094 0.000 1.493 283 Q HN 0.151 nan 8.270 nan 0.000 0.382 284 P HA -0.067 nan 4.420 nan 0.000 0.229 284 P C 1.074 178.327 177.300 -0.077 0.000 1.150 284 P CA 1.376 64.426 63.100 -0.082 0.000 0.765 284 P CB 0.138 31.795 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 4.049 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 2.064 54.059 52.037 -0.069 0.000 0.642 285 A CB -0.800 18.162 19.000 -0.063 0.000 0.816 285 A HN 0.082 nan 8.150 nan 0.000 0.453 286 R N -1.231 119.220 120.500 -0.081 0.000 2.105 286 R HA 0.325 4.670 4.340 0.009 0.000 0.214 286 R C 2.357 178.597 176.300 -0.099 0.000 1.091 286 R CA 1.252 57.300 56.100 -0.086 0.000 1.007 286 R CB -0.716 29.537 30.300 -0.078 0.000 0.912 286 R HN 0.390 nan 8.270 nan 0.000 0.450 287 A N 0.726 123.489 122.820 -0.094 0.000 1.842 287 A HA -0.139 4.187 4.320 0.009 0.000 0.217 287 A C 1.971 179.483 177.584 -0.119 0.000 1.206 287 A CA 2.003 53.983 52.037 -0.095 0.000 0.630 287 A CB -1.325 17.629 19.000 -0.076 0.000 0.839 287 A HN 0.395 nan 8.150 nan 0.000 0.447 288 A N -1.006 121.748 122.820 -0.109 0.000 2.236 288 A HA 0.312 4.637 4.320 0.009 0.000 0.214 288 A C 1.845 179.339 177.584 -0.149 0.000 1.287 288 A CA 1.296 53.254 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 1.532 121.983 120.570 -0.197 0.000 2.133 290 I HA -0.152 4.024 4.170 0.009 0.000 0.238 290 I C 2.450 178.342 176.117 -0.376 0.000 1.074 290 I CA 1.516 62.666 61.300 -0.250 0.000 1.342 290 I CB -0.717 37.158 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 4.093 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 1.326 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 0.146 nan 8.240 nan 0.000 0.474 292 R N 0.742 120.983 120.500 -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 1.492 57.345 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 0.090 122.679 122.820 -0.385 0.000 1.855 293 A HA -0.125 4.201 4.320 0.009 0.000 0.215 293 A C 2.326 179.625 177.584 -0.475 0.000 1.191 293 A CA 1.879 53.710 52.037 -0.343 0.000 0.613 293 A CB -0.776 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 0.078 115.335 115.700 -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 -0.937 0.000 1.061 294 S CA 2.053 59.511 58.200 -1.236 0.000 1.129 294 S CB -0.519 61.368 63.200 -2.188 0.000 1.011 294 S HN 0.665 nan 8.310 nan 0.000 0.436 295 R N -0.007 120.015 120.500 -0.797 0.000 2.388 295 R HA -0.047 4.299 4.340 0.009 0.000 0.233 295 R C 1.152 177.357 176.300 -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 29.663 30.300 -0.708 0.000 0.847 295 R HN 0.357 nan 8.270 nan 0.000 0.483 296 I N -1.569 118.870 120.570 -0.218 0.000 3.873 296 I HA 0.128 4.303 4.170 0.009 0.000 0.284 296 I C 2.064 178.138 176.117 -0.071 0.000 1.186 296 I CA 0.509 61.745 61.300 -0.105 0.000 1.362 296 I CB -1.030 36.912 38.000 -0.097 0.000 1.432 296 I HN -0.000 nan 8.210 nan 0.000 0.454 297 A N 0.674 123.438 122.820 -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 1.383 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 -0.103 4.431 4.527 0.011 0.000 0.295 298 F C -0.328 175.297 175.800 -0.292 0.000 1.159 298 F CA 1.251 58.987 58.000 -0.439 0.000 1.171 298 F CB -1.095 37.497 39.000 -0.680 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 0.229 299 P C 1.194 178.634 177.300 0.235 0.000 1.150 299 P CA 0.862 64.030 63.100 0.112 0.000 0.765 299 P CB 0.046 31.756 31.700 0.018 0.000 0.783 300 V N -1.188 118.821 119.914 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 1.052 63.446 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 0.044 120.074 119.914 0.195 0.000 2.453 301 V HA -0.291 3.834 4.120 0.009 0.000 0.252 301 V C 2.084 178.467 176.094 0.481 0.000 1.068 301 V CA 2.465 64.906 62.300 0.235 0.000 1.070 301 V CB -0.746 31.137 31.823 0.101 0.000 0.664 301 V HN 0.551 nan 8.190 nan 0.000 0.461 302 F N 0.467 120.745 119.950 0.546 0.000 1.990 302 F HA -0.194 4.339 4.527 0.011 0.000 0.294 302 F C 2.207 178.173 175.800 0.277 0.000 1.177 302 F CA 2.059 60.421 58.000 0.604 0.000 1.167 302 F CB -0.771 38.693 39.000 0.773 0.000 0.971 302 F HN 0.071 nan 8.300 nan 0.000 0.483 303 L N -0.111 121.319 121.223 0.345 0.000 2.283 303 L HA -0.245 4.101 4.340 0.009 0.000 0.217 303 L C 2.027 178.917 176.870 0.034 0.000 1.104 303 L CA 1.505 56.421 54.840 0.127 0.000 0.772 303 L CB -0.440 41.748 42.059 0.215 0.000 0.899 303 L HN 0.456 nan 8.230 nan 0.000 0.439 304 L N -0.965 120.306 121.223 0.080 0.000 2.102 304 L HA 0.077 4.422 4.340 0.009 0.000 0.202 304 L C 2.544 179.418 176.870 0.006 0.000 1.076 304 L CA 1.457 56.325 54.840 0.046 0.000 0.761 304 L CB -0.354 41.750 42.059 0.075 0.000 0.921 304 L HN 0.216 nan 8.230 nan 0.000 0.444 305 A N -0.548 122.280 122.820 0.014 0.000 1.969 305 A HA -0.201 4.125 4.320 0.009 0.000 0.218 305 A C 2.001 179.504 177.584 -0.134 0.000 1.169 305 A CA 1.842 53.861 52.037 -0.030 0.000 0.635 305 A CB -0.860 18.151 19.000 0.019 0.000 0.810 305 A HN 0.560 nan 8.150 nan 0.000 0.445 306 N N -0.252 118.294 118.700 -0.257 0.000 2.205 306 N HA -0.089 4.657 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 1.406 54.277 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 0.213 120.730 120.570 -0.088 0.000 2.202 307 I HA -0.213 3.963 4.170 0.009 0.000 0.242 307 I C 1.534 177.666 176.117 0.024 0.000 1.091 307 I CA 0.574 61.857 61.300 -0.028 0.000 1.368 307 I CB -0.098 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 2.502 178.675 176.117 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 1.011 122.229 121.223 -0.007 0.000 2.023 309 L HA -0.040 4.306 4.340 0.009 0.000 0.205 309 L C 2.666 179.531 176.870 -0.009 0.000 1.073 309 L CA 2.062 56.847 54.840 -0.092 0.000 0.745 309 L CB -0.996 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 -0.929 121.915 122.820 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 2.202 54.234 52.037 -0.009 0.000 0.631 310 A CB -1.265 17.653 19.000 -0.137 0.000 0.822 310 A HN 0.519 nan 8.150 nan 0.000 0.447 311 F N -0.059 119.891 119.950 -0.001 0.000 2.102 311 F HA -0.148 4.385 4.527 0.009 0.000 0.298 311 F C 1.817 177.742 175.800 0.207 0.000 1.105 311 F CA 1.716 59.765 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 -0.383 121.025 121.223 0.308 0.000 2.089 312 L HA -0.256 4.090 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 56.796 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 -2.253 117.847 119.950 0.249 0.000 2.222 313 F HA 0.016 4.549 4.527 0.010 0.000 0.285 313 F C 2.181 178.150 175.800 0.282 0.000 1.068 313 F CA 0.680 58.883 58.000 0.338 0.000 1.265 313 F CB -1.090 38.247 39.000 0.562 0.000 1.087 313 F HN -0.053 nan 8.300 nan 0.000 0.511 314 F N -0.097 119.891 119.950 0.063 0.000 2.262 314 F HA 0.238 4.771 4.527 0.010 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 37.085 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 0.329 174.990 174.900 -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 0.010 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 -0.296 0.000 1.145 316 F HN 0.000 nan 8.300 nan 0.000 0.574