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 2vtl_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIXXXXX XXXVPSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAR DATA SEQUENCE AFGVPVRTYT HEVVTLWYRA PEILLGCKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHLRL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.287 176.300 -0.022 0.000 1.140 1 M CA 0.000 55.200 55.300 -0.166 0.000 0.988 1 M CB 0.000 32.420 32.600 -0.300 0.000 1.302 2 E N 1.965 122.141 120.200 -0.040 0.000 2.331 2 E HA -0.155 4.193 4.350 -0.002 0.000 0.199 2 E C 0.164 176.699 176.600 -0.108 0.000 1.008 2 E CA 1.772 58.138 56.400 -0.056 0.000 0.843 2 E CB -0.139 29.531 29.700 -0.050 0.000 0.761 2 E HN 0.782 nan 8.360 nan 0.000 0.507 3 N N -0.613 117.986 118.700 -0.167 0.000 2.336 3 N HA 0.134 4.873 4.740 -0.002 0.000 0.189 3 N C -0.839 174.200 175.510 -0.786 0.000 1.113 3 N CA 0.084 52.870 53.050 -0.439 0.000 0.858 3 N CB 0.186 38.354 38.487 -0.532 0.000 0.970 3 N HN -0.008 nan 8.380 nan 0.000 0.471 4 F N 0.291 120.178 119.950 -0.104 0.000 2.551 4 F HA 0.343 4.869 4.527 -0.002 0.000 0.316 4 F C -0.124 175.613 175.800 -0.104 0.000 1.089 4 F CA -1.142 56.798 58.000 -0.101 0.000 0.915 4 F CB 1.684 40.615 39.000 -0.115 0.000 1.186 4 F HN -0.199 nan 8.300 nan 0.000 0.456 5 Q N 4.103 123.949 119.800 0.077 0.000 2.368 5 Q HA 0.324 4.663 4.340 -0.002 0.000 0.263 5 Q C -1.192 174.805 176.000 -0.005 0.000 1.009 5 Q CA -0.757 55.050 55.803 0.005 0.000 0.818 5 Q CB 1.067 29.792 28.738 -0.022 0.000 1.239 5 Q HN 0.642 nan 8.270 nan 0.000 0.464 6 K N 3.054 123.409 120.400 -0.074 0.000 2.383 6 K HA 0.066 4.385 4.320 -0.002 0.000 0.286 6 K C 0.567 177.120 176.600 -0.078 0.000 1.051 6 K CA -0.299 55.906 56.287 -0.136 0.000 0.974 6 K CB 1.310 33.577 32.500 -0.388 0.000 0.968 6 K HN 0.463 nan 8.250 nan 0.000 0.475 7 V N 2.733 122.629 119.914 -0.029 0.000 2.341 7 V HA -0.117 4.002 4.120 -0.002 0.000 0.240 7 V C 0.607 176.712 176.094 0.020 0.000 1.035 7 V CA 1.188 63.478 62.300 -0.017 0.000 1.033 7 V CB -0.225 31.573 31.823 -0.042 0.000 0.678 7 V HN 0.893 nan 8.190 nan 0.000 0.464 8 E N -0.315 119.929 120.200 0.072 0.000 2.390 8 E HA 0.345 4.693 4.350 -0.002 0.000 0.277 8 E C -0.958 175.809 176.600 0.277 0.000 0.939 8 E CA -0.930 55.551 56.400 0.135 0.000 0.769 8 E CB 1.878 31.639 29.700 0.103 0.000 1.251 8 E HN 0.095 nan 8.360 nan 0.000 0.450 9 K N 2.734 123.333 120.400 0.332 0.000 2.436 9 K HA 0.068 4.387 4.320 -0.002 0.000 0.282 9 K C 0.830 177.505 176.600 0.124 0.000 1.044 9 K CA 0.009 56.444 56.287 0.247 0.000 1.028 9 K CB 0.253 32.855 32.500 0.169 0.000 0.919 9 K HN 0.665 nan 8.250 nan 0.000 0.474 10 I N 1.118 121.740 120.570 0.087 0.000 3.228 10 I HA 0.281 4.450 4.170 -0.002 0.000 0.279 10 I C 0.916 177.052 176.117 0.031 0.000 1.221 10 I CA -0.189 61.163 61.300 0.086 0.000 1.458 10 I CB 0.253 38.336 38.000 0.139 0.000 1.105 10 I HN 0.659 nan 8.210 nan 0.000 0.445 11 G N 1.052 109.843 108.800 -0.015 0.000 2.340 11 G HA2 0.408 4.367 3.960 -0.002 0.000 0.299 11 G HA3 0.408 4.367 3.960 -0.002 0.000 0.299 11 G C -1.852 173.026 174.900 -0.036 0.000 1.291 11 G CA -0.628 44.458 45.100 -0.023 0.000 0.841 11 G HN 0.162 nan 8.290 nan 0.000 0.500 12 E N -0.210 119.993 120.200 0.005 0.000 2.255 12 E HA 0.505 4.853 4.350 -0.002 0.000 0.256 12 E C 0.249 176.893 176.600 0.074 0.000 0.887 12 E CA -0.718 55.750 56.400 0.113 0.000 0.782 12 E CB 2.044 31.824 29.700 0.133 0.000 1.214 12 E HN 0.725 nan 8.360 nan 0.000 0.417 13 G N 0.504 109.309 108.800 0.009 0.000 2.525 13 G HA2 0.042 4.001 3.960 -0.002 0.000 0.287 13 G HA3 0.042 4.001 3.960 -0.002 0.000 0.287 13 G C 0.974 175.822 174.900 -0.087 0.000 1.350 13 G CA 0.094 45.154 45.100 -0.067 0.000 1.039 13 G HN 0.451 nan 8.290 nan 0.000 0.513 14 T N -2.114 112.269 114.554 -0.285 0.000 2.915 14 T HA -0.113 4.236 4.350 -0.002 0.000 0.269 14 T C 1.667 176.084 174.700 -0.472 0.000 1.071 14 T CA 1.845 63.677 62.100 -0.447 0.000 1.132 14 T CB -0.313 68.155 68.868 -0.667 0.000 0.878 14 T HN 0.414 nan 8.240 nan 0.000 0.479 15 Y N 0.742 120.967 120.300 -0.125 0.000 2.503 15 Y HA 0.572 5.120 4.550 -0.002 0.000 0.277 15 Y C 1.602 177.184 175.900 -0.529 0.000 1.102 15 Y CA -0.204 57.738 58.100 -0.264 0.000 1.261 15 Y CB 0.188 38.474 38.460 -0.290 0.000 1.096 15 Y HN 0.481 nan 8.280 nan 0.000 0.546 16 G N -1.078 107.338 108.800 -0.641 0.000 2.320 16 G HA2 0.351 4.309 3.960 -0.002 0.000 0.296 16 G HA3 0.351 4.309 3.960 -0.002 0.000 0.296 16 G C -1.674 172.682 174.900 -0.907 0.000 1.306 16 G CA -0.864 43.464 45.100 -1.287 0.000 0.836 16 G HN -0.178 nan 8.290 nan 0.000 0.517 17 V N -0.244 119.234 119.914 -0.726 0.000 2.763 17 V HA 0.370 4.489 4.120 -0.002 0.000 0.306 17 V C 0.559 176.389 176.094 -0.440 0.000 1.059 17 V CA -0.276 61.769 62.300 -0.426 0.000 1.138 17 V CB 1.175 32.711 31.823 -0.480 0.000 0.940 17 V HN 0.620 nan 8.190 nan 0.000 0.489 18 V N 4.766 124.454 119.914 -0.378 0.000 2.384 18 V HA 0.435 4.554 4.120 -0.002 0.000 0.287 18 V C -0.798 175.133 176.094 -0.271 0.000 1.020 18 V CA -0.618 61.544 62.300 -0.230 0.000 0.850 18 V CB 1.072 32.843 31.823 -0.087 0.000 0.987 18 V HN 0.685 nan 8.190 nan 0.000 0.436 19 Y N 2.617 122.955 120.300 0.064 0.000 2.409 19 Y HA 0.477 5.025 4.550 -0.002 0.000 0.339 19 Y C 0.361 176.306 175.900 0.075 0.000 1.033 19 Y CA -1.219 56.916 58.100 0.059 0.000 1.094 19 Y CB 1.657 40.138 38.460 0.035 0.000 1.210 19 Y HN 0.517 nan 8.280 nan 0.000 0.456 20 K N 2.213 122.759 120.400 0.243 0.000 2.297 20 K HA 0.731 5.050 4.320 -0.002 0.000 0.286 20 K C -1.029 175.595 176.600 0.040 0.000 1.053 20 K CA -0.128 56.211 56.287 0.087 0.000 0.940 20 K CB 0.300 32.766 32.500 -0.056 0.000 1.019 20 K HN 0.812 nan 8.250 nan 0.000 0.475 21 A N 4.191 127.014 122.820 0.006 0.000 2.539 21 A HA 0.518 4.837 4.320 -0.002 0.000 0.296 21 A C -1.395 176.228 177.584 0.064 0.000 1.073 21 A CA -0.925 51.138 52.037 0.043 0.000 0.700 21 A CB 1.451 20.494 19.000 0.071 0.000 1.296 21 A HN 0.846 nan 8.150 nan 0.000 0.405 22 R N 1.570 122.121 120.500 0.084 0.000 2.514 22 R HA 0.293 4.632 4.340 -0.002 0.000 0.301 22 R C -0.790 175.565 176.300 0.092 0.000 0.962 22 R CA -0.651 55.491 56.100 0.070 0.000 0.882 22 R CB 0.931 31.227 30.300 -0.007 0.000 1.143 22 R HN 0.810 nan 8.270 nan 0.000 0.452 23 N N 3.668 122.393 118.700 0.041 0.000 2.416 23 N HA -0.029 4.710 4.740 -0.002 0.000 0.265 23 N C -0.036 175.340 175.510 -0.223 0.000 1.195 23 N CA 0.408 53.318 53.050 -0.234 0.000 0.943 23 N CB 0.961 39.354 38.487 -0.158 0.000 1.115 23 N HN 0.629 nan 8.380 nan 0.000 0.481 24 K N 2.462 122.688 120.400 -0.290 0.000 2.442 24 K HA -0.147 4.171 4.320 -0.002 0.000 0.199 24 K C 1.350 177.862 176.600 -0.146 0.000 1.044 24 K CA 1.087 57.265 56.287 -0.181 0.000 0.941 24 K CB 0.142 32.536 32.500 -0.178 0.000 0.759 24 K HN 0.592 nan 8.250 nan 0.000 0.472 25 L N -3.500 117.624 121.223 -0.165 0.000 2.586 25 L HA 0.130 4.468 4.340 -0.002 0.000 0.204 25 L C 2.046 178.864 176.870 -0.086 0.000 1.053 25 L CA 0.575 55.346 54.840 -0.115 0.000 0.856 25 L CB -0.831 41.157 42.059 -0.117 0.000 1.192 25 L HN -0.093 nan 8.230 nan 0.000 0.484 26 T N -2.733 111.766 114.554 -0.092 0.000 3.035 26 T HA 0.219 4.568 4.350 -0.002 0.000 0.268 26 T C 1.741 176.419 174.700 -0.036 0.000 1.109 26 T CA 0.866 62.934 62.100 -0.053 0.000 1.119 26 T CB -0.737 68.108 68.868 -0.039 0.000 0.900 26 T HN 1.068 nan 8.240 nan 0.000 0.503 27 G N 1.032 109.804 108.800 -0.046 0.000 2.189 27 G HA2 -0.325 3.634 3.960 -0.002 0.000 0.267 27 G HA3 -0.325 3.634 3.960 -0.002 0.000 0.267 27 G C -0.100 174.794 174.900 -0.009 0.000 0.975 27 G CA 0.400 45.483 45.100 -0.029 0.000 0.644 27 G HN 0.827 nan 8.290 nan 0.000 0.537 28 E N 0.709 120.911 120.200 0.005 0.000 2.417 28 E HA 0.347 4.696 4.350 -0.002 0.000 0.261 28 E C 0.992 177.618 176.600 0.043 0.000 1.000 28 E CA 0.149 56.570 56.400 0.035 0.000 0.919 28 E CB 0.683 30.418 29.700 0.058 0.000 0.955 28 E HN 0.872 nan 8.360 nan 0.000 0.455 29 V N 3.828 123.752 119.914 0.018 0.000 2.461 29 V HA 0.505 4.624 4.120 -0.002 0.000 0.275 29 V C -0.013 176.096 176.094 0.026 0.000 1.047 29 V CA -0.404 61.872 62.300 -0.040 0.000 0.955 29 V CB 0.840 32.549 31.823 -0.191 0.000 0.988 29 V HN 0.445 nan 8.190 nan 0.000 0.471 30 V N 2.318 122.265 119.914 0.055 0.000 3.126 30 V HA 1.036 5.155 4.120 -0.002 0.000 0.314 30 V C 0.233 176.452 176.094 0.207 0.000 1.138 30 V CA -0.565 61.828 62.300 0.156 0.000 1.034 30 V CB 1.505 33.409 31.823 0.135 0.000 1.075 30 V HN 1.611 nan 8.190 nan 0.000 0.442 31 A N 1.841 124.839 122.820 0.296 0.000 2.292 31 A HA 0.824 5.142 4.320 -0.002 0.000 0.319 31 A C -0.903 176.794 177.584 0.188 0.000 1.206 31 A CA -0.454 51.760 52.037 0.296 0.000 0.835 31 A CB 0.829 20.010 19.000 0.303 0.000 1.164 31 A HN 1.122 nan 8.150 nan 0.000 0.505 32 L N 2.800 124.103 121.223 0.134 0.000 2.298 32 L HA 0.435 4.774 4.340 -0.002 0.000 0.284 32 L C -0.372 176.585 176.870 0.144 0.000 1.013 32 L CA 0.040 54.916 54.840 0.059 0.000 0.824 32 L CB 1.263 43.302 42.059 -0.034 0.000 1.221 32 L HN 0.639 nan 8.230 nan 0.000 0.418 33 K N 5.400 125.891 120.400 0.152 0.000 2.339 33 K HA 0.398 4.717 4.320 -0.002 0.000 0.264 33 K C -0.787 175.834 176.600 0.035 0.000 0.986 33 K CA -0.736 55.609 56.287 0.097 0.000 0.866 33 K CB 1.691 34.293 32.500 0.169 0.000 1.103 33 K HN 0.437 nan 8.250 nan 0.000 0.441 34 K N 3.567 123.938 120.400 -0.048 0.000 2.234 34 K HA 0.374 4.692 4.320 -0.002 0.000 0.282 34 K C 0.082 176.480 176.600 -0.338 0.000 1.039 34 K CA -0.157 55.990 56.287 -0.233 0.000 0.928 34 K CB 0.830 33.247 32.500 -0.138 0.000 1.039 34 K HN 0.410 nan 8.250 nan 0.000 0.470 45 P HA 0.235 nan 4.420 nan 0.000 0.264 45 P C 1.051 178.377 177.300 0.043 0.000 1.193 45 P CA 0.165 63.302 63.100 0.062 0.000 0.763 45 P CB 0.800 32.546 31.700 0.077 0.000 0.810 46 S N 1.341 117.048 115.700 0.012 0.000 2.383 46 S HA -0.198 4.271 4.470 -0.002 0.000 0.229 46 S C 1.808 176.406 174.600 -0.003 0.000 1.030 46 S CA 1.894 60.089 58.200 -0.008 0.000 1.002 46 S CB -1.144 62.049 63.200 -0.012 0.000 0.829 46 S HN 0.760 nan 8.310 nan 0.000 0.467 47 T N 1.478 116.033 114.554 0.002 0.000 2.746 47 T HA 0.022 4.371 4.350 -0.002 0.000 0.267 47 T C 2.010 176.693 174.700 -0.029 0.000 1.039 47 T CA 1.098 63.192 62.100 -0.011 0.000 1.142 47 T CB -0.731 68.133 68.868 -0.007 0.000 0.866 47 T HN 0.414 nan 8.240 nan 0.000 0.444 48 A N 1.986 124.801 122.820 -0.009 0.000 1.902 48 A HA 0.071 4.390 4.320 -0.002 0.000 0.217 48 A C 2.382 179.941 177.584 -0.041 0.000 1.181 48 A CA 1.702 53.707 52.037 -0.052 0.000 0.623 48 A CB -0.838 18.237 19.000 0.126 0.000 0.818 48 A HN 0.711 nan 8.150 nan 0.000 0.443 49 I N -1.063 119.525 120.570 0.031 0.000 2.315 49 I HA -0.152 4.017 4.170 -0.002 0.000 0.248 49 I C 2.102 178.218 176.117 -0.002 0.000 1.117 49 I CA 1.644 62.969 61.300 0.042 0.000 1.404 49 I CB -0.366 37.664 38.000 0.051 0.000 1.071 49 I HN 0.181 nan 8.210 nan 0.000 0.419 50 R N 0.502 120.991 120.500 -0.018 0.000 2.092 50 R HA -0.075 4.264 4.340 -0.002 0.000 0.231 50 R C 2.212 178.490 176.300 -0.038 0.000 1.119 50 R CA 1.331 57.417 56.100 -0.023 0.000 0.970 50 R CB -0.397 29.891 30.300 -0.021 0.000 0.864 50 R HN 0.425 nan 8.270 nan 0.000 0.440 51 E N 0.737 120.898 120.200 -0.066 0.000 2.051 51 E HA -0.156 4.192 4.350 -0.002 0.000 0.192 51 E C 2.024 178.568 176.600 -0.094 0.000 0.991 51 E CA 1.014 57.358 56.400 -0.092 0.000 0.799 51 E CB -0.098 29.510 29.700 -0.152 0.000 0.748 51 E HN 0.274 nan 8.360 nan 0.000 0.449 52 I N 1.085 121.588 120.570 -0.112 0.000 2.361 52 I HA -0.161 4.007 4.170 -0.002 0.000 0.251 52 I C 2.138 178.237 176.117 -0.029 0.000 1.133 52 I CA 0.902 62.157 61.300 -0.076 0.000 1.413 52 I CB -1.103 36.870 38.000 -0.045 0.000 1.073 52 I HN -0.059 nan 8.210 nan 0.000 0.424 53 S N 1.314 117.002 115.700 -0.021 0.000 2.402 53 S HA -0.020 4.448 4.470 -0.002 0.000 0.229 53 S C 2.056 176.650 174.600 -0.011 0.000 1.021 53 S CA 0.857 59.051 58.200 -0.011 0.000 0.974 53 S CB -0.265 62.932 63.200 -0.005 0.000 0.800 53 S HN 0.423 nan 8.310 nan 0.000 0.484 54 L N 0.888 122.102 121.223 -0.015 0.000 2.275 54 L HA 0.006 4.344 4.340 -0.002 0.000 0.215 54 L C 1.954 178.820 176.870 -0.006 0.000 1.119 54 L CA 0.756 55.589 54.840 -0.011 0.000 0.790 54 L CB -0.729 41.322 42.059 -0.012 0.000 0.919 54 L HN 0.268 nan 8.230 nan 0.000 0.443 55 L N 0.005 121.229 121.223 0.002 0.000 2.217 55 L HA -0.105 4.233 4.340 -0.002 0.000 0.211 55 L C 2.442 179.328 176.870 0.027 0.000 1.107 55 L CA 0.940 55.797 54.840 0.030 0.000 0.783 55 L CB -0.349 41.741 42.059 0.052 0.000 0.919 55 L HN 0.264 nan 8.230 nan 0.000 0.442 56 K N 0.436 120.838 120.400 0.003 0.000 2.281 56 K HA -0.183 4.135 4.320 -0.002 0.000 0.203 56 K C 1.215 177.815 176.600 0.001 0.000 1.046 56 K CA 1.227 57.510 56.287 -0.006 0.000 0.938 56 K CB -0.010 32.481 32.500 -0.015 0.000 0.737 56 K HN 0.412 nan 8.250 nan 0.000 0.458 57 E N 0.283 120.484 120.200 0.001 0.000 2.498 57 E HA 0.036 4.384 4.350 -0.002 0.000 0.203 57 E C -0.441 176.165 176.600 0.009 0.000 1.013 57 E CA -0.197 56.203 56.400 0.001 0.000 0.927 57 E CB 0.447 30.144 29.700 -0.005 0.000 1.012 57 E HN 0.013 nan 8.360 nan 0.000 0.482 58 L N 2.477 123.715 121.223 0.025 0.000 2.422 58 L HA 0.229 4.567 4.340 -0.002 0.000 0.256 58 L C -1.120 175.820 176.870 0.116 0.000 1.202 58 L CA -0.170 54.731 54.840 0.102 0.000 1.119 58 L CB -0.153 41.935 42.059 0.048 0.000 1.383 58 L HN -0.124 nan 8.230 nan 0.000 0.411 59 N N 2.734 121.435 118.700 0.001 0.000 2.408 59 N HA 0.392 5.131 4.740 -0.002 0.000 0.280 59 N C -1.219 174.006 175.510 -0.474 0.000 1.002 59 N CA -0.412 52.544 53.050 -0.157 0.000 0.907 59 N CB 1.320 39.746 38.487 -0.102 0.000 1.161 59 N HN 0.588 nan 8.380 nan 0.000 0.488 60 H N 0.889 119.652 119.070 -0.512 0.000 3.046 60 H HA 0.339 4.893 4.556 -0.002 0.000 0.363 60 H C -2.121 173.020 175.328 -0.312 0.000 1.203 60 H CA -1.180 54.501 56.048 -0.612 0.000 1.169 60 H CB 2.012 31.240 29.762 -0.890 0.000 1.851 60 H HN 0.207 nan 8.280 nan 0.000 0.546 61 P HA -0.044 nan 4.420 nan 0.000 0.221 61 P C -0.250 176.983 177.300 -0.111 0.000 1.145 61 P CA 1.301 64.198 63.100 -0.338 0.000 0.795 61 P CB 0.201 31.659 31.700 -0.403 0.000 0.775 62 N N -1.216 117.573 118.700 0.149 0.000 2.238 62 N HA 0.117 4.856 4.740 -0.002 0.000 0.222 62 N C -0.487 175.061 175.510 0.063 0.000 1.133 62 N CA -0.085 53.043 53.050 0.130 0.000 0.854 62 N CB 0.338 38.900 38.487 0.125 0.000 1.041 62 N HN 0.009 nan 8.380 nan 0.000 0.510 63 I N 1.351 121.947 120.570 0.043 0.000 2.436 63 I HA 0.237 4.405 4.170 -0.002 0.000 0.289 63 I C 0.141 176.282 176.117 0.040 0.000 1.010 63 I CA -1.123 60.190 61.300 0.023 0.000 1.098 63 I CB 1.552 39.530 38.000 -0.038 0.000 1.266 63 I HN -0.240 nan 8.210 nan 0.000 0.434 64 V N 6.267 126.214 119.914 0.054 0.000 2.509 64 V HA -0.058 4.061 4.120 -0.002 0.000 0.297 64 V C 1.028 177.240 176.094 0.196 0.000 1.014 64 V CA -0.073 62.267 62.300 0.067 0.000 1.127 64 V CB -0.119 31.681 31.823 -0.038 0.000 0.925 64 V HN 0.655 nan 8.190 nan 0.000 0.480 65 K N 4.269 124.771 120.400 0.169 0.000 2.416 65 K HA 0.153 4.472 4.320 -0.002 0.000 0.283 65 K C -0.352 176.399 176.600 0.253 0.000 1.037 65 K CA -0.684 55.698 56.287 0.159 0.000 0.995 65 K CB 0.473 33.018 32.500 0.075 0.000 0.938 65 K HN 0.517 nan 8.250 nan 0.000 0.475 66 L N 6.965 128.279 121.223 0.152 0.000 2.407 66 L HA 0.079 4.418 4.340 -0.002 0.000 0.282 66 L C 0.566 177.357 176.870 -0.131 0.000 1.110 66 L CA 0.479 55.217 54.840 -0.170 0.000 0.863 66 L CB 0.340 42.304 42.059 -0.157 0.000 1.207 66 L HN 0.795 nan 8.230 nan 0.000 0.454 67 L N 3.110 124.241 121.223 -0.154 0.000 2.131 67 L HA 0.177 4.516 4.340 -0.002 0.000 0.206 67 L C 0.046 176.876 176.870 -0.067 0.000 1.087 67 L CA 0.610 55.414 54.840 -0.060 0.000 0.767 67 L CB -0.117 41.936 42.059 -0.010 0.000 0.917 67 L HN 0.616 nan 8.230 nan 0.000 0.441 68 D N -1.448 118.875 120.400 -0.127 0.000 2.745 68 D HA 0.231 4.870 4.640 -0.002 0.000 0.221 68 D C -1.571 174.671 176.300 -0.097 0.000 1.237 68 D CA -0.131 53.828 54.000 -0.068 0.000 0.781 68 D CB 3.454 44.258 40.800 0.007 0.000 1.575 68 D HN -0.299 nan 8.370 nan 0.000 0.482 69 V N 2.786 122.679 119.914 -0.035 0.000 2.409 69 V HA 0.609 4.728 4.120 -0.002 0.000 0.291 69 V C -0.930 175.200 176.094 0.060 0.000 1.020 69 V CA -0.332 61.968 62.300 -0.000 0.000 0.848 69 V CB 0.999 32.828 31.823 0.009 0.000 0.990 69 V HN 0.457 nan 8.190 nan 0.000 0.430 70 I N 7.509 128.136 120.570 0.095 0.000 2.390 70 I HA 0.425 4.593 4.170 -0.002 0.000 0.283 70 I C -0.557 175.673 176.117 0.188 0.000 1.016 70 I CA -0.471 60.916 61.300 0.145 0.000 1.151 70 I CB 1.084 39.165 38.000 0.136 0.000 1.293 70 I HN 0.637 nan 8.210 nan 0.000 0.458 71 H N 6.308 125.441 119.070 0.106 0.000 2.597 71 H HA 0.485 5.040 4.556 -0.002 0.000 0.303 71 H C -0.982 174.404 175.328 0.098 0.000 1.057 71 H CA -0.141 55.961 56.048 0.091 0.000 1.261 71 H CB 1.078 30.872 29.762 0.052 0.000 1.397 71 H HN 0.648 nan 8.280 nan 0.000 0.461 72 T N 1.445 116.098 114.554 0.165 0.000 2.952 72 T HA 0.262 4.611 4.350 -0.002 0.000 0.305 72 T C -0.075 174.704 174.700 0.131 0.000 1.064 72 T CA -0.999 61.214 62.100 0.188 0.000 1.008 72 T CB 1.700 70.659 68.868 0.152 0.000 1.078 72 T HN 0.640 nan 8.240 nan 0.000 0.459 73 E N 1.674 121.957 120.200 0.140 0.000 2.791 73 E HA -0.273 4.076 4.350 -0.002 0.000 0.271 73 E C -0.036 176.606 176.600 0.071 0.000 1.044 73 E CA 0.389 56.846 56.400 0.095 0.000 0.814 73 E CB -1.664 28.085 29.700 0.081 0.000 1.400 73 E HN 0.835 nan 8.360 nan 0.000 0.423 74 N N -1.179 117.594 118.700 0.122 0.000 2.828 74 N HA -0.144 4.595 4.740 -0.002 0.000 0.248 74 N C -0.461 174.961 175.510 -0.147 0.000 1.044 74 N CA 1.465 54.568 53.050 0.088 0.000 0.851 74 N CB -0.410 38.118 38.487 0.069 0.000 1.136 74 N HN 0.258 nan 8.380 nan 0.000 0.572 75 K N 0.803 121.062 120.400 -0.235 0.000 2.123 75 K HA 0.501 4.820 4.320 -0.002 0.000 0.259 75 K C 0.131 176.375 176.600 -0.593 0.000 0.960 75 K CA -0.481 55.588 56.287 -0.364 0.000 0.872 75 K CB 1.962 34.352 32.500 -0.183 0.000 1.079 75 K HN 0.100 nan 8.250 nan 0.000 0.440 76 L N 3.581 124.401 121.223 -0.672 0.000 2.349 76 L HA 0.428 4.767 4.340 -0.002 0.000 0.278 76 L C -1.501 175.024 176.870 -0.574 0.000 0.996 76 L CA -0.872 53.662 54.840 -0.510 0.000 0.825 76 L CB 0.899 42.746 42.059 -0.354 0.000 1.243 76 L HN 0.568 nan 8.230 nan 0.000 0.412 77 Y N 4.627 124.852 120.300 -0.125 0.000 2.361 77 Y HA 0.476 5.025 4.550 -0.002 0.000 0.337 77 Y C -0.284 175.550 175.900 -0.110 0.000 0.965 77 Y CA -0.773 57.262 58.100 -0.109 0.000 1.091 77 Y CB 1.899 40.286 38.460 -0.121 0.000 1.182 77 Y HN 0.319 nan 8.280 nan 0.000 0.450 78 L N 4.493 125.738 121.223 0.038 0.000 2.295 78 L HA 0.627 4.966 4.340 -0.002 0.000 0.285 78 L C -0.784 175.964 176.870 -0.204 0.000 1.035 78 L CA -1.178 53.590 54.840 -0.119 0.000 0.806 78 L CB 1.329 43.345 42.059 -0.072 0.000 1.214 78 L HN 0.358 nan 8.230 nan 0.000 0.426 79 V N 3.308 123.020 119.914 -0.336 0.000 2.347 79 V HA 0.419 4.537 4.120 -0.002 0.000 0.280 79 V C -0.351 175.524 176.094 -0.365 0.000 1.021 79 V CA -0.361 61.778 62.300 -0.268 0.000 0.847 79 V CB 0.990 32.697 31.823 -0.194 0.000 0.990 79 V HN 0.377 nan 8.190 nan 0.000 0.444 80 F N 2.139 122.104 119.950 0.025 0.000 2.507 80 F HA 0.465 4.990 4.527 -0.002 0.000 0.327 80 F C 0.766 176.606 175.800 0.066 0.000 1.068 80 F CA -1.120 56.906 58.000 0.044 0.000 0.965 80 F CB 1.423 40.447 39.000 0.040 0.000 1.192 80 F HN 0.672 nan 8.300 nan 0.000 0.476 81 E N 1.691 122.050 120.200 0.266 0.000 2.442 81 E HA -0.015 4.333 4.350 -0.002 0.000 0.262 81 E C -1.187 175.531 176.600 0.197 0.000 1.004 81 E CA -0.178 56.340 56.400 0.197 0.000 0.928 81 E CB 0.529 30.309 29.700 0.133 0.000 0.937 81 E HN 0.504 nan 8.360 nan 0.000 0.446 82 F N 3.899 123.870 119.950 0.036 0.000 2.410 82 F HA 0.386 4.911 4.527 -0.002 0.000 0.348 82 F C -1.212 174.548 175.800 -0.068 0.000 1.106 82 F CA -0.715 57.267 58.000 -0.031 0.000 1.163 82 F CB 0.598 39.547 39.000 -0.084 0.000 1.129 82 F HN 0.413 nan 8.300 nan 0.000 0.516 83 L N 5.851 126.567 121.223 -0.844 0.000 2.354 83 L HA 0.330 4.668 4.340 -0.002 0.000 0.269 83 L C 0.208 176.485 176.870 -0.988 0.000 1.005 83 L CA -0.429 54.036 54.840 -0.625 0.000 0.819 83 L CB 1.897 43.776 42.059 -0.300 0.000 1.311 83 L HN 0.633 nan 8.230 nan 0.000 0.423 84 H N -0.696 118.104 119.070 -0.450 0.000 2.544 84 H HA 0.240 4.794 4.556 -0.002 0.000 0.269 84 H C -0.046 175.205 175.328 -0.129 0.000 0.970 84 H CA 0.464 56.379 56.048 -0.221 0.000 1.219 84 H CB 0.483 30.284 29.762 0.065 0.000 1.421 84 H HN 0.456 nan 8.280 nan 0.000 0.555 85 Q N 0.650 120.420 119.800 -0.049 0.000 2.462 85 Q HA 0.209 4.547 4.340 -0.002 0.000 0.285 85 Q C -1.585 174.361 176.000 -0.090 0.000 1.035 85 Q CA -1.053 54.733 55.803 -0.027 0.000 0.799 85 Q CB 2.118 30.883 28.738 0.044 0.000 1.452 85 Q HN 0.294 nan 8.270 nan 0.000 0.404 86 D N 0.579 120.947 120.400 -0.054 0.000 2.384 86 D HA 0.178 4.817 4.640 -0.002 0.000 0.250 86 D C 0.422 176.714 176.300 -0.015 0.000 1.029 86 D CA -0.692 53.263 54.000 -0.075 0.000 0.990 86 D CB 0.855 41.610 40.800 -0.074 0.000 1.175 86 D HN 0.454 nan 8.370 nan 0.000 0.532 87 L N 0.119 121.317 121.223 -0.042 0.000 2.217 87 L HA 0.042 4.381 4.340 -0.002 0.000 0.211 87 L C 1.989 178.935 176.870 0.126 0.000 1.107 87 L CA 1.632 56.500 54.840 0.046 0.000 0.783 87 L CB -0.789 41.251 42.059 -0.032 0.000 0.919 87 L HN 0.597 nan 8.230 nan 0.000 0.442 88 K N 0.005 120.439 120.400 0.057 0.000 2.026 88 K HA -0.167 4.151 4.320 -0.002 0.000 0.208 88 K C 1.979 178.634 176.600 0.092 0.000 1.048 88 K CA 1.687 58.016 56.287 0.069 0.000 0.929 88 K CB -0.162 32.356 32.500 0.030 0.000 0.713 88 K HN 0.236 nan 8.250 nan 0.000 0.439 89 K N -0.479 119.975 120.400 0.090 0.000 2.063 89 K HA -0.168 4.151 4.320 -0.002 0.000 0.208 89 K C 2.144 178.830 176.600 0.143 0.000 1.048 89 K CA 1.588 57.934 56.287 0.099 0.000 0.928 89 K CB -0.388 32.166 32.500 0.091 0.000 0.713 89 K HN 0.179 nan 8.250 nan 0.000 0.442 90 F N 1.718 121.689 119.950 0.036 0.000 2.146 90 F HA -0.102 4.424 4.527 -0.002 0.000 0.298 90 F C 2.233 178.073 175.800 0.067 0.000 1.096 90 F CA 1.295 59.331 58.000 0.060 0.000 1.275 90 F CB -0.113 38.937 39.000 0.083 0.000 1.008 90 F HN -0.083 nan 8.300 nan 0.000 0.480 91 M N -0.264 119.395 119.600 0.098 0.000 2.132 91 M HA -0.209 4.270 4.480 -0.002 0.000 0.263 91 M C 1.817 178.098 176.300 -0.032 0.000 1.065 91 M CA 1.667 56.975 55.300 0.014 0.000 1.122 91 M CB -0.564 32.098 32.600 0.103 0.000 1.365 91 M HN 0.026 nan 8.290 nan 0.000 0.411 92 D N 0.693 121.097 120.400 0.006 0.000 2.092 92 D HA -0.141 4.498 4.640 -0.002 0.000 0.193 92 D C 1.914 178.188 176.300 -0.043 0.000 0.994 92 D CA 1.841 55.840 54.000 -0.002 0.000 0.828 92 D CB -0.282 40.531 40.800 0.021 0.000 0.963 92 D HN 0.336 nan 8.370 nan 0.000 0.450 93 A N 0.130 122.910 122.820 -0.065 0.000 2.024 93 A HA -0.111 4.208 4.320 -0.002 0.000 0.220 93 A C 2.044 179.523 177.584 -0.174 0.000 1.164 93 A CA 1.455 53.429 52.037 -0.104 0.000 0.643 93 A CB -0.160 18.785 19.000 -0.092 0.000 0.806 93 A HN 0.150 nan 8.150 nan 0.000 0.451 94 S N -0.665 114.887 115.700 -0.248 0.000 2.583 94 S HA 0.462 4.931 4.470 -0.002 0.000 0.239 94 S C 1.615 176.135 174.600 -0.134 0.000 0.966 94 S CA 0.259 58.308 58.200 -0.252 0.000 0.973 94 S CB 0.235 63.193 63.200 -0.404 0.000 0.794 94 S HN 0.714 nan 8.310 nan 0.000 0.463 95 A N 2.081 124.846 122.820 -0.093 0.000 1.865 95 A HA -0.039 4.280 4.320 -0.002 0.000 0.217 95 A C 1.948 179.502 177.584 -0.049 0.000 1.191 95 A CA 1.164 53.168 52.037 -0.056 0.000 0.623 95 A CB -0.635 18.342 19.000 -0.038 0.000 0.826 95 A HN 0.496 nan 8.150 nan 0.000 0.444 96 L N -1.224 119.969 121.223 -0.050 0.000 2.083 96 L HA -0.124 4.214 4.340 -0.002 0.000 0.209 96 L C 2.629 179.476 176.870 -0.038 0.000 1.083 96 L CA 2.062 56.879 54.840 -0.039 0.000 0.752 96 L CB -0.555 41.482 42.059 -0.037 0.000 0.899 96 L HN 0.578 nan 8.230 nan 0.000 0.433 97 T N -1.664 112.862 114.554 -0.046 0.000 3.003 97 T HA 0.311 4.660 4.350 -0.002 0.000 0.261 97 T C 0.660 175.338 174.700 -0.037 0.000 1.003 97 T CA 0.523 62.600 62.100 -0.038 0.000 0.917 97 T CB 0.102 68.950 68.868 -0.035 0.000 1.084 97 T HN 0.526 nan 8.240 nan 0.000 0.522 98 G N 1.778 110.549 108.800 -0.048 0.000 2.778 98 G HA2 -0.155 3.804 3.960 -0.002 0.000 0.686 98 G HA3 -0.155 3.804 3.960 -0.002 0.000 0.686 98 G C -0.464 174.412 174.900 -0.039 0.000 1.309 98 G CA -0.473 44.605 45.100 -0.037 0.000 0.904 98 G HN 0.613 nan 8.290 nan 0.000 0.593 99 I N 3.555 124.112 120.570 -0.022 0.000 2.664 99 I HA 0.097 4.266 4.170 -0.002 0.000 0.284 99 I C -1.215 174.928 176.117 0.043 0.000 1.154 99 I CA -1.111 60.206 61.300 0.028 0.000 1.402 99 I CB 0.207 38.293 38.000 0.144 0.000 1.395 99 I HN 0.308 nan 8.210 nan 0.000 0.545 100 P HA -0.132 nan 4.420 nan 0.000 0.267 100 P C 0.540 177.859 177.300 0.031 0.000 1.195 100 P CA -0.200 62.914 63.100 0.022 0.000 0.773 100 P CB 0.615 32.322 31.700 0.011 0.000 0.837 101 L N 4.784 126.028 121.223 0.036 0.000 2.093 101 L HA 0.003 4.342 4.340 -0.002 0.000 0.208 101 L C -0.990 175.888 176.870 0.014 0.000 1.085 101 L CA 2.161 57.039 54.840 0.063 0.000 0.755 101 L CB -2.074 40.029 42.059 0.074 0.000 0.904 101 L HN 0.341 nan 8.230 nan 0.000 0.435 102 P HA -0.139 nan 4.420 nan 0.000 0.220 102 P C 1.814 179.059 177.300 -0.091 0.000 1.148 102 P CA 0.978 64.034 63.100 -0.072 0.000 0.803 102 P CB -0.027 31.632 31.700 -0.068 0.000 0.782 103 L N -1.134 120.026 121.223 -0.104 0.000 2.179 103 L HA 0.032 4.370 4.340 -0.002 0.000 0.208 103 L C 2.046 178.741 176.870 -0.291 0.000 1.096 103 L CA 1.367 56.058 54.840 -0.248 0.000 0.779 103 L CB -0.967 40.948 42.059 -0.240 0.000 0.922 103 L HN -0.146 nan 8.230 nan 0.000 0.443 104 I N -0.447 120.095 120.570 -0.046 0.000 2.226 104 I HA -0.305 3.863 4.170 -0.002 0.000 0.245 104 I C 2.510 178.721 176.117 0.157 0.000 1.100 104 I CA 1.418 62.791 61.300 0.123 0.000 1.374 104 I CB -0.279 37.869 38.000 0.247 0.000 1.057 104 I HN 0.276 nan 8.210 nan 0.000 0.413 105 K N 0.425 120.888 120.400 0.106 0.000 2.025 105 K HA -0.205 4.113 4.320 -0.002 0.000 0.207 105 K C 2.370 179.098 176.600 0.213 0.000 1.049 105 K CA 1.761 58.120 56.287 0.120 0.000 0.933 105 K CB -0.124 32.272 32.500 -0.174 0.000 0.714 105 K HN 0.160 nan 8.250 nan 0.000 0.438 106 S N -0.491 115.256 115.700 0.077 0.000 2.368 106 S HA -0.162 4.306 4.470 -0.002 0.000 0.225 106 S C 1.925 176.683 174.600 0.263 0.000 1.030 106 S CA 0.963 59.238 58.200 0.125 0.000 0.999 106 S CB -0.403 62.794 63.200 -0.004 0.000 0.844 106 S HN 0.381 nan 8.310 nan 0.000 0.459 107 Y N 1.239 121.598 120.300 0.097 0.000 2.114 107 Y HA -0.017 4.532 4.550 -0.002 0.000 0.284 107 Y C 2.415 178.349 175.900 0.057 0.000 1.143 107 Y CA 0.707 58.842 58.100 0.059 0.000 1.135 107 Y CB -1.471 37.021 38.460 0.053 0.000 0.980 107 Y HN 0.301 nan 8.280 nan 0.000 0.499 108 L N -0.574 120.806 121.223 0.262 0.000 2.012 108 L HA -0.248 4.091 4.340 -0.002 0.000 0.210 108 L C 2.300 179.226 176.870 0.092 0.000 1.073 108 L CA 1.583 56.511 54.840 0.146 0.000 0.748 108 L CB -1.314 40.788 42.059 0.072 0.000 0.891 108 L HN 0.156 nan 8.230 nan 0.000 0.431 109 F N 0.237 120.133 119.950 -0.090 0.000 2.091 109 F HA -0.303 4.223 4.527 -0.002 0.000 0.299 109 F C 2.505 178.151 175.800 -0.257 0.000 1.103 109 F CA 2.211 59.906 58.000 -0.508 0.000 1.228 109 F CB -0.435 38.269 39.000 -0.492 0.000 0.984 109 F HN 0.266 nan 8.300 nan 0.000 0.477 110 Q N 0.058 119.807 119.800 -0.086 0.000 2.050 110 Q HA -0.189 4.150 4.340 -0.002 0.000 0.202 110 Q C 2.390 178.306 176.000 -0.141 0.000 0.980 110 Q CA 1.976 57.705 55.803 -0.123 0.000 0.840 110 Q CB -0.439 28.314 28.738 0.026 0.000 0.898 110 Q HN 0.462 nan 8.270 nan 0.000 0.424 111 L N 0.467 121.641 121.223 -0.081 0.000 2.043 111 L HA -0.252 4.087 4.340 -0.002 0.000 0.212 111 L C 2.387 179.183 176.870 -0.123 0.000 1.075 111 L CA 1.094 55.887 54.840 -0.080 0.000 0.752 111 L CB -0.552 41.485 42.059 -0.037 0.000 0.891 111 L HN 0.263 nan 8.230 nan 0.000 0.432 112 L N -0.803 120.322 121.223 -0.163 0.000 2.042 112 L HA -0.257 4.081 4.340 -0.002 0.000 0.210 112 L C 2.778 179.494 176.870 -0.256 0.000 1.076 112 L CA 1.360 56.089 54.840 -0.185 0.000 0.749 112 L CB -0.482 41.455 42.059 -0.203 0.000 0.893 112 L HN 0.345 nan 8.230 nan 0.000 0.432 113 Q N -0.453 119.133 119.800 -0.356 0.000 2.096 113 Q HA -0.171 4.167 4.340 -0.002 0.000 0.204 113 Q C 2.321 178.076 176.000 -0.408 0.000 0.982 113 Q CA 1.481 57.084 55.803 -0.334 0.000 0.850 113 Q CB -0.521 28.041 28.738 -0.295 0.000 0.901 113 Q HN 0.625 nan 8.270 nan 0.000 0.422 114 G N 1.288 109.859 108.800 -0.383 0.000 2.491 114 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.218 114 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.218 114 G C 1.407 176.087 174.900 -0.367 0.000 1.180 114 G CA 0.809 45.639 45.100 -0.450 0.000 0.774 114 G HN 0.182 nan 8.290 nan 0.000 0.562 115 L N 0.604 121.666 121.223 -0.269 0.000 2.046 115 L HA -0.077 4.261 4.340 -0.002 0.000 0.208 115 L C 3.474 180.064 176.870 -0.467 0.000 1.077 115 L CA 1.053 55.648 54.840 -0.409 0.000 0.747 115 L CB -0.579 41.274 42.059 -0.343 0.000 0.896 115 L HN 0.338 nan 8.230 nan 0.000 0.432 116 A N 0.009 122.683 122.820 -0.244 0.000 1.940 116 A HA -0.291 4.028 4.320 -0.002 0.000 0.219 116 A C 2.156 179.688 177.584 -0.087 0.000 1.176 116 A CA 1.832 53.802 52.037 -0.110 0.000 0.631 116 A CB -0.811 18.140 19.000 -0.082 0.000 0.814 116 A HN 0.429 nan 8.150 nan 0.000 0.446 117 F N 0.337 120.125 119.950 -0.269 0.000 2.060 117 F HA -0.203 4.323 4.527 -0.002 0.000 0.295 117 F C 2.525 178.300 175.800 -0.040 0.000 1.120 117 F CA 1.715 59.614 58.000 -0.168 0.000 1.205 117 F CB -0.840 37.956 39.000 -0.339 0.000 0.986 117 F HN 0.291 nan 8.300 nan 0.000 0.470 118 C N 0.632 119.788 119.300 -0.240 0.000 2.393 118 C HA -0.247 4.212 4.460 -0.002 0.000 0.276 118 C C 2.709 177.692 174.990 -0.011 0.000 1.215 118 C CA 1.749 60.605 59.018 -0.270 0.000 1.743 118 C CB -1.882 25.506 27.740 -0.587 0.000 2.044 118 C HN 0.574 nan 8.230 nan 0.000 0.464 119 H N 0.665 119.721 119.070 -0.023 0.000 2.422 119 H HA -0.142 4.413 4.556 -0.002 0.000 0.298 119 H C 2.425 177.715 175.328 -0.063 0.000 1.098 119 H CA 1.470 57.531 56.048 0.022 0.000 1.315 119 H CB -0.059 29.738 29.762 0.058 0.000 1.382 119 H HN 0.635 nan 8.280 nan 0.000 0.523 120 S N 0.055 115.726 115.700 -0.049 0.000 2.453 120 S HA -0.131 4.338 4.470 -0.002 0.000 0.231 120 S C 1.231 175.623 174.600 -0.347 0.000 1.005 120 S CA 0.921 58.999 58.200 -0.203 0.000 0.949 120 S CB -0.202 62.819 63.200 -0.298 0.000 0.774 120 S HN 0.532 nan 8.310 nan 0.000 0.510 121 H N 0.967 119.902 119.070 -0.224 0.000 2.529 121 H HA 0.449 5.004 4.556 -0.002 0.000 0.277 121 H C 0.407 175.686 175.328 -0.082 0.000 1.004 121 H CA -0.213 55.717 56.048 -0.197 0.000 1.167 121 H CB 0.298 29.860 29.762 -0.333 0.000 1.445 121 H HN 0.084 nan 8.280 nan 0.000 0.554 122 R N -0.646 119.890 120.500 0.060 0.000 3.936 122 R HA -0.118 4.221 4.340 -0.002 0.000 0.366 122 R C -0.988 175.386 176.300 0.123 0.000 1.158 122 R CA 0.403 56.545 56.100 0.072 0.000 0.969 122 R CB -2.578 27.744 30.300 0.036 0.000 1.504 122 R HN 0.108 nan 8.270 nan 0.000 0.538 123 V N 2.214 122.242 119.914 0.189 0.000 2.407 123 V HA 0.363 4.481 4.120 -0.002 0.000 0.278 123 V C 0.748 177.143 176.094 0.502 0.000 1.037 123 V CA -0.627 61.840 62.300 0.279 0.000 0.900 123 V CB 1.648 33.625 31.823 0.257 0.000 0.983 123 V HN -0.007 nan 8.190 nan 0.000 0.459 124 L N 3.083 124.536 121.223 0.383 0.000 2.360 124 L HA 0.463 4.802 4.340 -0.002 0.000 0.271 124 L C 1.044 178.006 176.870 0.154 0.000 1.057 124 L CA 0.024 55.079 54.840 0.357 0.000 0.803 124 L CB 0.780 42.967 42.059 0.212 0.000 1.207 124 L HN 0.722 nan 8.230 nan 0.000 0.445 125 H N 1.450 120.327 119.070 -0.322 0.000 2.320 125 H HA 0.038 4.592 4.556 -0.002 0.000 0.309 125 H C 1.538 176.716 175.328 -0.249 0.000 1.057 125 H CA 1.526 57.099 56.048 -0.791 0.000 1.374 125 H CB 0.330 29.357 29.762 -1.225 0.000 1.421 125 H HN 0.620 nan 8.280 nan 0.000 0.532 126 R N -0.765 119.823 120.500 0.147 0.000 3.426 126 R HA -0.184 4.155 4.340 -0.002 0.000 0.478 126 R C -0.861 175.527 176.300 0.146 0.000 0.673 126 R CA 1.691 57.872 56.100 0.135 0.000 1.455 126 R CB -2.072 28.309 30.300 0.135 0.000 2.122 126 R HN 0.466 nan 8.270 nan 0.000 0.418 127 D N 0.459 121.046 120.400 0.310 0.000 2.940 127 D HA 0.300 4.938 4.640 -0.002 0.000 0.366 127 D C -0.392 175.876 176.300 -0.053 0.000 1.446 127 D CA -0.350 53.746 54.000 0.160 0.000 0.780 127 D CB 0.329 41.227 40.800 0.163 0.000 1.206 127 D HN 0.299 nan 8.370 nan 0.000 0.454 128 L N 1.788 122.838 121.223 -0.288 0.000 2.490 128 L HA 0.199 4.538 4.340 -0.002 0.000 0.274 128 L C 0.622 177.298 176.870 -0.324 0.000 1.201 128 L CA 0.629 55.167 54.840 -0.504 0.000 0.869 128 L CB 0.404 42.227 42.059 -0.393 0.000 1.123 128 L HN 0.170 nan 8.230 nan 0.000 0.484 129 K N 2.426 122.577 120.400 -0.415 0.000 2.607 129 K HA 0.353 4.672 4.320 -0.002 0.000 0.287 129 K C -2.871 173.465 176.600 -0.440 0.000 0.996 129 K CA -1.532 54.386 56.287 -0.615 0.000 0.876 129 K CB 1.415 33.700 32.500 -0.358 0.000 1.496 129 K HN -0.043 nan 8.250 nan 0.000 0.415 130 P HA -0.155 nan 4.420 nan 0.000 0.219 130 P C 0.686 177.899 177.300 -0.145 0.000 1.146 130 P CA 1.375 64.345 63.100 -0.217 0.000 0.808 130 P CB 0.170 31.809 31.700 -0.102 0.000 0.779 131 Q N -0.070 119.649 119.800 -0.135 0.000 2.291 131 Q HA -0.131 4.207 4.340 -0.002 0.000 0.206 131 Q C 1.106 177.035 176.000 -0.118 0.000 0.976 131 Q CA 1.383 57.123 55.803 -0.104 0.000 0.875 131 Q CB -1.013 27.671 28.738 -0.090 0.000 0.927 131 Q HN 0.465 nan 8.270 nan 0.000 0.450 132 N N -0.403 118.213 118.700 -0.140 0.000 2.238 132 N HA 0.096 4.835 4.740 -0.002 0.000 0.222 132 N C -0.770 174.658 175.510 -0.137 0.000 1.133 132 N CA -0.011 52.965 53.050 -0.123 0.000 0.854 132 N CB 0.214 38.663 38.487 -0.064 0.000 1.041 132 N HN 0.095 nan 8.380 nan 0.000 0.510 133 L N 1.028 122.154 121.223 -0.161 0.000 2.287 133 L HA 0.495 4.834 4.340 -0.002 0.000 0.287 133 L C -0.473 176.283 176.870 -0.191 0.000 1.022 133 L CA -0.735 54.001 54.840 -0.174 0.000 0.814 133 L CB 1.362 43.306 42.059 -0.191 0.000 1.217 133 L HN -0.002 nan 8.230 nan 0.000 0.420 134 L N 5.257 126.360 121.223 -0.200 0.000 2.334 134 L HA 0.662 5.001 4.340 -0.002 0.000 0.276 134 L C -0.261 176.459 176.870 -0.250 0.000 1.014 134 L CA -0.761 53.952 54.840 -0.212 0.000 0.815 134 L CB 2.180 44.118 42.059 -0.201 0.000 1.268 134 L HN 0.557 nan 8.230 nan 0.000 0.428 135 I N -0.279 120.141 120.570 -0.250 0.000 2.646 135 I HA 0.647 4.816 4.170 -0.002 0.000 0.299 135 I C -0.905 175.124 176.117 -0.148 0.000 1.036 135 I CA -0.589 60.548 61.300 -0.272 0.000 1.074 135 I CB 2.093 39.835 38.000 -0.429 0.000 1.258 135 I HN 0.653 nan 8.210 nan 0.000 0.430 136 N N 1.527 120.169 118.700 -0.097 0.000 2.906 136 N HA 0.415 5.154 4.740 -0.002 0.000 0.327 136 N C 0.543 176.041 175.510 -0.020 0.000 1.344 136 N CA -0.049 52.987 53.050 -0.024 0.000 0.823 136 N CB 0.508 38.999 38.487 0.008 0.000 1.351 136 N HN 0.717 nan 8.380 nan 0.000 0.604 137 T N -4.268 110.284 114.554 -0.004 0.000 3.067 137 T HA 0.106 4.455 4.350 -0.002 0.000 0.261 137 T C 0.904 175.603 174.700 -0.001 0.000 1.110 137 T CA 0.712 62.810 62.100 -0.003 0.000 1.113 137 T CB -0.248 68.611 68.868 -0.014 0.000 0.917 137 T HN 0.482 nan 8.240 nan 0.000 0.499 138 E N 1.100 121.302 120.200 0.003 0.000 2.511 138 E HA 0.323 4.672 4.350 -0.002 0.000 0.196 138 E C 1.553 178.162 176.600 0.015 0.000 1.066 138 E CA 0.585 56.987 56.400 0.004 0.000 0.871 138 E CB -0.673 29.030 29.700 0.005 0.000 0.863 138 E HN 0.680 nan 8.360 nan 0.000 0.520 139 G N -0.801 108.018 108.800 0.032 0.000 2.176 139 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.253 139 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.253 139 G C 0.410 175.399 174.900 0.149 0.000 0.979 139 G CA 0.126 45.272 45.100 0.077 0.000 0.641 139 G HN 0.530 nan 8.290 nan 0.000 0.530 140 A N -0.525 122.339 122.820 0.073 0.000 2.304 140 A HA 0.862 5.180 4.320 -0.002 0.000 0.271 140 A C 0.056 177.610 177.584 -0.051 0.000 1.091 140 A CA 0.232 52.291 52.037 0.037 0.000 0.812 140 A CB 0.989 19.983 19.000 -0.011 0.000 1.056 140 A HN 1.418 nan 8.150 nan 0.000 0.489 141 I N -0.254 120.248 120.570 -0.113 0.000 2.722 141 I HA 0.536 4.705 4.170 -0.002 0.000 0.295 141 I C -1.130 174.894 176.117 -0.156 0.000 1.161 141 I CA -0.538 60.592 61.300 -0.283 0.000 1.032 141 I CB 1.900 39.524 38.000 -0.627 0.000 1.244 141 I HN 0.725 nan 8.210 nan 0.000 0.421 142 K N 6.807 127.115 120.400 -0.153 0.000 2.502 142 K HA 0.540 4.859 4.320 -0.002 0.000 0.257 142 K C -1.720 174.843 176.600 -0.062 0.000 0.938 142 K CA -0.777 55.464 56.287 -0.078 0.000 0.819 142 K CB 2.657 35.119 32.500 -0.064 0.000 1.333 142 K HN 0.425 nan 8.250 nan 0.000 0.434 143 L N 2.250 123.486 121.223 0.020 0.000 2.265 143 L HA 0.458 4.797 4.340 -0.002 0.000 0.288 143 L C 0.115 177.064 176.870 0.130 0.000 1.058 143 L CA -0.400 54.503 54.840 0.105 0.000 0.809 143 L CB 1.370 43.627 42.059 0.330 0.000 1.179 143 L HN 0.698 nan 8.230 nan 0.000 0.429 144 A N 1.693 124.539 122.820 0.044 0.000 2.282 144 A HA 0.532 4.851 4.320 -0.002 0.000 0.319 144 A C 0.229 177.845 177.584 0.055 0.000 1.121 144 A CA -0.391 51.603 52.037 -0.071 0.000 0.836 144 A CB 0.463 19.338 19.000 -0.209 0.000 1.146 144 A HN 0.868 nan 8.150 nan 0.000 0.494 145 D N -1.605 118.721 120.400 -0.123 0.000 3.012 145 D HA -0.167 4.472 4.640 -0.002 0.000 0.222 145 D C -0.400 175.767 176.300 -0.221 0.000 1.167 145 D CA 1.166 55.133 54.000 -0.054 0.000 0.854 145 D CB -1.884 38.926 40.800 0.016 0.000 1.107 145 D HN 0.408 nan 8.370 nan 0.000 0.421 146 F N 0.775 120.632 119.950 -0.155 0.000 2.578 146 F HA 0.350 4.875 4.527 -0.002 0.000 0.376 146 F C 1.971 177.689 175.800 -0.136 0.000 1.085 146 F CA 1.980 59.863 58.000 -0.195 0.000 1.260 146 F CB 0.657 39.696 39.000 0.065 0.000 1.095 146 F HN 0.197 nan 8.300 nan 0.000 0.573 147 G N 3.721 112.500 108.800 -0.035 0.000 2.212 147 G HA2 -0.344 3.615 3.960 -0.002 0.000 0.266 147 G HA3 -0.344 3.615 3.960 -0.002 0.000 0.266 147 G C 0.893 175.737 174.900 -0.094 0.000 0.978 147 G CA 0.496 45.614 45.100 0.031 0.000 0.632 147 G HN 0.578 nan 8.290 nan 0.000 0.537 148 L N 0.922 122.079 121.223 -0.110 0.000 2.217 148 L HA 0.375 4.713 4.340 -0.002 0.000 0.211 148 L C 3.149 179.973 176.870 -0.076 0.000 1.107 148 L CA 2.505 57.271 54.840 -0.123 0.000 0.783 148 L CB -0.973 41.167 42.059 0.134 0.000 0.919 148 L HN 0.498 nan 8.230 nan 0.000 0.442 149 A N -0.619 122.212 122.820 0.019 0.000 1.930 149 A HA -0.211 4.107 4.320 -0.002 0.000 0.217 149 A C 2.544 180.156 177.584 0.045 0.000 1.175 149 A CA 1.509 53.615 52.037 0.116 0.000 0.627 149 A CB -0.486 18.574 19.000 0.100 0.000 0.815 149 A HN 0.343 nan 8.150 nan 0.000 0.443 150 R N -0.284 120.202 120.500 -0.025 0.000 2.075 150 R HA -0.079 4.260 4.340 -0.002 0.000 0.232 150 R C 2.275 178.498 176.300 -0.129 0.000 1.126 150 R CA 1.408 57.485 56.100 -0.038 0.000 0.963 150 R CB -0.412 29.871 30.300 -0.028 0.000 0.858 150 R HN 0.422 nan 8.270 nan 0.000 0.435 151 A N -0.169 122.461 122.820 -0.316 0.000 1.972 151 A HA -0.109 4.210 4.320 -0.002 0.000 0.219 151 A C 1.140 178.421 177.584 -0.504 0.000 1.169 151 A CA 1.236 52.919 52.037 -0.591 0.000 0.635 151 A CB -0.125 18.199 19.000 -1.127 0.000 0.810 151 A HN 0.419 nan 8.150 nan 0.000 0.446 152 F N -2.004 117.882 119.950 -0.105 0.000 2.856 152 F HA 0.451 4.977 4.527 -0.002 0.000 0.338 152 F C 1.194 177.014 175.800 0.034 0.000 1.100 152 F CA -0.151 57.767 58.000 -0.137 0.000 1.150 152 F CB -0.176 38.510 39.000 -0.523 0.000 1.101 152 F HN 0.431 nan 8.300 nan 0.000 0.548 153 G N 1.011 109.942 108.800 0.218 0.000 2.829 153 G HA2 0.021 3.980 3.960 -0.002 0.000 0.628 153 G HA3 0.021 3.980 3.960 -0.002 0.000 0.628 153 G C -1.294 173.780 174.900 0.290 0.000 1.412 153 G CA -0.457 44.772 45.100 0.214 0.000 0.864 153 G HN 0.561 nan 8.290 nan 0.000 0.544 154 V N 2.881 122.909 119.914 0.190 0.000 2.376 154 V HA 0.722 4.841 4.120 -0.002 0.000 0.287 154 V C -1.538 174.604 176.094 0.080 0.000 1.015 154 V CA -0.978 61.403 62.300 0.136 0.000 0.834 154 V CB 1.325 33.205 31.823 0.094 0.000 1.001 154 V HN 1.019 nan 8.190 nan 0.000 0.428 155 P HA 0.149 nan 4.420 nan 0.000 0.275 155 P C 0.792 178.093 177.300 0.003 0.000 1.228 155 P CA -0.027 63.093 63.100 0.033 0.000 0.786 155 P CB 1.961 33.673 31.700 0.021 0.000 0.927 156 V N 1.792 121.711 119.914 0.008 0.000 2.759 156 V HA -0.066 4.052 4.120 -0.002 0.000 0.256 156 V C 0.524 176.609 176.094 -0.015 0.000 1.080 156 V CA 1.464 63.761 62.300 -0.004 0.000 1.101 156 V CB -0.502 31.323 31.823 0.003 0.000 0.698 156 V HN 0.505 nan 8.190 nan 0.000 0.477 157 R N 0.197 120.690 120.500 -0.011 0.000 2.740 157 R HA 0.422 4.761 4.340 -0.002 0.000 0.273 157 R C -0.106 176.169 176.300 -0.042 0.000 0.998 157 R CA 0.205 56.293 56.100 -0.020 0.000 0.900 157 R CB 1.180 31.494 30.300 0.024 0.000 1.223 157 R HN 0.343 nan 8.270 nan 0.000 0.466 158 T N -1.585 112.926 114.554 -0.073 0.000 2.770 158 T HA 0.090 4.439 4.350 -0.002 0.000 0.281 158 T C 1.495 176.142 174.700 -0.089 0.000 0.981 158 T CA -0.251 61.815 62.100 -0.057 0.000 0.955 158 T CB 0.187 69.034 68.868 -0.036 0.000 1.060 158 T HN 0.622 nan 8.240 nan 0.000 0.531 159 Y N -0.176 119.996 120.300 -0.214 0.000 2.465 159 Y HA 0.021 4.570 4.550 -0.002 0.000 0.289 159 Y C 1.981 177.634 175.900 -0.411 0.000 1.150 159 Y CA 1.174 59.121 58.100 -0.255 0.000 1.293 159 Y CB -1.886 36.470 38.460 -0.173 0.000 0.977 159 Y HN 0.701 nan 8.280 nan 0.000 0.556 160 T N -3.866 110.097 114.554 -0.985 0.000 3.086 160 T HA 0.143 4.492 4.350 -0.002 0.000 0.250 160 T C 0.356 174.730 174.700 -0.544 0.000 1.074 160 T CA 0.477 62.046 62.100 -0.884 0.000 0.988 160 T CB -0.464 67.924 68.868 -0.800 0.000 0.988 160 T HN 0.660 nan 8.240 nan 0.000 0.530 161 H N -0.456 118.504 119.070 -0.183 0.000 3.882 161 H HA -0.139 4.416 4.556 -0.002 0.000 0.165 161 H C 0.329 175.594 175.328 -0.105 0.000 0.896 161 H CA 1.122 57.103 56.048 -0.113 0.000 1.243 161 H CB -1.589 28.115 29.762 -0.096 0.000 0.958 161 H HN 0.696 nan 8.280 nan 0.000 0.400 162 E N 2.481 122.638 120.200 -0.072 0.000 2.465 162 E HA 0.237 4.586 4.350 -0.002 0.000 0.260 162 E C 0.101 176.660 176.600 -0.068 0.000 0.980 162 E CA 0.036 56.392 56.400 -0.073 0.000 0.927 162 E CB 0.680 30.319 29.700 -0.103 0.000 0.934 162 E HN 0.109 nan 8.360 nan 0.000 0.459 163 V N 5.731 125.607 119.914 -0.063 0.000 2.485 163 V HA -0.070 4.048 4.120 -0.002 0.000 0.287 163 V C 0.541 176.575 176.094 -0.101 0.000 1.022 163 V CA 0.017 62.276 62.300 -0.067 0.000 1.067 163 V CB 1.028 32.814 31.823 -0.061 0.000 0.967 163 V HN 0.545 nan 8.190 nan 0.000 0.479 164 V N 6.255 126.116 119.914 -0.088 0.000 2.493 164 V HA 0.041 4.159 4.120 -0.002 0.000 0.292 164 V C 0.994 177.016 176.094 -0.120 0.000 1.016 164 V CA 0.567 62.807 62.300 -0.100 0.000 1.097 164 V CB 1.325 33.104 31.823 -0.073 0.000 0.947 164 V HN 1.096 nan 8.190 nan 0.000 0.479 165 T N 6.811 121.260 114.554 -0.174 0.000 2.940 165 T HA 0.144 4.493 4.350 -0.002 0.000 0.309 165 T C 0.618 175.256 174.700 -0.105 0.000 1.056 165 T CA -0.297 61.634 62.100 -0.281 0.000 1.137 165 T CB 0.519 69.125 68.868 -0.436 0.000 0.976 165 T HN 0.586 nan 8.240 nan 0.000 0.547 166 L N 4.520 125.711 121.223 -0.054 0.000 2.616 166 L HA 0.313 4.651 4.340 -0.002 0.000 0.229 166 L C 1.527 178.501 176.870 0.174 0.000 1.110 166 L CA 0.252 55.136 54.840 0.073 0.000 0.884 166 L CB -0.763 41.344 42.059 0.081 0.000 1.115 166 L HN 0.748 nan 8.230 nan 0.000 0.481 167 W N -0.471 120.737 121.300 -0.154 0.000 2.341 167 W HA -0.195 4.463 4.660 -0.002 0.000 0.283 167 W C 1.584 177.803 176.519 -0.501 0.000 1.215 167 W CA 0.800 57.900 57.345 -0.408 0.000 1.211 167 W CB -1.069 27.959 29.460 -0.721 0.000 1.131 167 W HN 0.241 nan 8.180 nan 0.000 0.552 168 Y N -1.084 119.437 120.300 0.367 0.000 2.555 168 Y HA 0.284 4.832 4.550 -0.002 0.000 0.259 168 Y C 1.137 177.251 175.900 0.356 0.000 1.179 168 Y CA -0.822 57.486 58.100 0.346 0.000 1.230 168 Y CB -0.500 38.084 38.460 0.208 0.000 1.146 168 Y HN -0.328 nan 8.280 nan 0.000 0.526 169 R N 1.879 122.547 120.500 0.279 0.000 2.347 169 R HA 0.510 4.848 4.340 -0.002 0.000 0.304 169 R C 0.329 176.532 176.300 -0.162 0.000 1.072 169 R CA -0.189 55.962 56.100 0.086 0.000 0.980 169 R CB 0.399 30.698 30.300 -0.002 0.000 0.986 169 R HN 0.262 nan 8.270 nan 0.000 0.448 170 A N 6.305 128.911 122.820 -0.358 0.000 2.507 170 A HA 0.133 4.451 4.320 -0.002 0.000 0.235 170 A C -1.577 175.596 177.584 -0.684 0.000 1.070 170 A CA -1.046 50.430 52.037 -0.936 0.000 0.768 170 A CB 0.063 18.823 19.000 -0.400 0.000 1.011 170 A HN 0.731 nan 8.150 nan 0.000 0.502 171 P HA -0.110 nan 4.420 nan 0.000 0.225 171 P C 0.950 178.340 177.300 0.149 0.000 1.156 171 P CA 1.159 64.136 63.100 -0.204 0.000 0.787 171 P CB 0.117 31.840 31.700 0.039 0.000 0.802 172 E N 0.506 120.826 120.200 0.201 0.000 2.274 172 E HA -0.087 4.261 4.350 -0.002 0.000 0.194 172 E C 1.951 178.650 176.600 0.165 0.000 0.996 172 E CA 0.746 57.373 56.400 0.377 0.000 0.840 172 E CB -0.937 29.026 29.700 0.438 0.000 0.772 172 E HN 0.304 nan 8.360 nan 0.000 0.491 173 I N 0.978 121.540 120.570 -0.012 0.000 2.277 173 I HA -0.181 3.987 4.170 -0.002 0.000 0.243 173 I C 2.597 178.698 176.117 -0.027 0.000 1.094 173 I CA 0.610 61.855 61.300 -0.092 0.000 1.393 173 I CB -0.253 37.561 38.000 -0.311 0.000 1.078 173 I HN 0.001 nan 8.210 nan 0.000 0.417 174 L N 0.470 121.665 121.223 -0.046 0.000 2.187 174 L HA -0.195 4.144 4.340 -0.002 0.000 0.213 174 L C 2.053 178.946 176.870 0.039 0.000 1.100 174 L CA 1.225 56.047 54.840 -0.030 0.000 0.765 174 L CB -0.424 41.585 42.059 -0.083 0.000 0.904 174 L HN 0.299 nan 8.230 nan 0.000 0.437 175 L N -0.349 120.934 121.223 0.101 0.000 2.629 175 L HA 0.197 4.536 4.340 -0.002 0.000 0.230 175 L C 1.285 178.222 176.870 0.110 0.000 1.151 175 L CA 0.341 55.269 54.840 0.146 0.000 0.924 175 L CB -0.220 41.943 42.059 0.173 0.000 1.137 175 L HN 0.444 nan 8.230 nan 0.000 0.457 176 G N -0.391 108.462 108.800 0.088 0.000 2.136 176 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.242 176 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.242 176 G C 0.334 175.285 174.900 0.085 0.000 0.989 176 G CA 0.043 45.187 45.100 0.074 0.000 0.682 176 G HN 0.364 nan 8.290 nan 0.000 0.522 177 C N 0.455 119.837 119.300 0.136 0.000 2.633 177 C HA 0.468 4.927 4.460 -0.002 0.000 0.415 177 C C 2.031 177.103 174.990 0.136 0.000 1.393 177 C CA 0.668 59.783 59.018 0.163 0.000 1.700 177 C CB 0.022 27.919 27.740 0.263 0.000 2.541 177 C HN 0.545 nan 8.230 nan 0.000 0.603 178 K N 3.292 123.625 120.400 -0.112 0.000 2.167 178 K HA 0.056 4.374 4.320 -0.002 0.000 0.203 178 K C 0.045 176.161 176.600 -0.806 0.000 1.052 178 K CA 1.458 57.448 56.287 -0.494 0.000 0.956 178 K CB -0.000 31.969 32.500 -0.885 0.000 0.735 178 K HN 0.799 nan 8.250 nan 0.000 0.451 179 Y N 0.597 120.815 120.300 -0.135 0.000 2.685 179 Y HA 0.207 4.756 4.550 -0.002 0.000 0.339 179 Y C -0.671 175.098 175.900 -0.218 0.000 0.961 179 Y CA -1.977 55.980 58.100 -0.238 0.000 1.330 179 Y CB -0.874 37.531 38.460 -0.092 0.000 1.269 179 Y HN -0.040 nan 8.280 nan 0.000 0.566 180 Y N -1.031 119.341 120.300 0.119 0.000 2.335 180 Y HA 0.530 5.078 4.550 -0.002 0.000 0.348 180 Y C 0.795 176.749 175.900 0.089 0.000 1.280 180 Y CA -1.217 56.947 58.100 0.108 0.000 1.504 180 Y CB 0.187 38.694 38.460 0.079 0.000 1.366 180 Y HN 0.143 nan 8.280 nan 0.000 0.621 181 S N -1.417 114.444 115.700 0.269 0.000 2.801 181 S HA 0.279 4.748 4.470 -0.002 0.000 0.312 181 S C 1.053 175.706 174.600 0.088 0.000 1.112 181 S CA -0.246 58.030 58.200 0.127 0.000 0.943 181 S CB 0.714 63.966 63.200 0.086 0.000 1.269 181 S HN 0.978 nan 8.310 nan 0.000 0.558 182 T N -1.866 112.640 114.554 -0.079 0.000 2.869 182 T HA -0.128 4.221 4.350 -0.002 0.000 0.270 182 T C 1.808 176.431 174.700 -0.127 0.000 1.082 182 T CA 1.383 63.264 62.100 -0.365 0.000 1.123 182 T CB -1.097 67.257 68.868 -0.856 0.000 0.856 182 T HN 0.967 nan 8.240 nan 0.000 0.499 183 A N 1.485 124.321 122.820 0.027 0.000 2.121 183 A HA 0.160 4.478 4.320 -0.002 0.000 0.218 183 A C 2.649 180.341 177.584 0.181 0.000 1.154 183 A CA 1.336 53.443 52.037 0.117 0.000 0.679 183 A CB -0.906 18.163 19.000 0.115 0.000 0.795 183 A HN 0.872 nan 8.150 nan 0.000 0.458 184 V N -2.178 117.832 119.914 0.159 0.000 2.626 184 V HA -0.169 3.950 4.120 -0.002 0.000 0.252 184 V C 1.584 177.814 176.094 0.226 0.000 1.067 184 V CA 2.242 64.636 62.300 0.156 0.000 1.081 184 V CB -0.708 31.140 31.823 0.041 0.000 0.686 184 V HN 0.387 nan 8.190 nan 0.000 0.468 185 D N 0.744 121.287 120.400 0.240 0.000 2.144 185 D HA -0.056 4.582 4.640 -0.002 0.000 0.200 185 D C 2.236 178.692 176.300 0.261 0.000 0.978 185 D CA 1.377 55.536 54.000 0.265 0.000 0.833 185 D CB -0.079 40.956 40.800 0.393 0.000 0.961 185 D HN 0.414 nan 8.370 nan 0.000 0.470 186 I N 0.722 121.465 120.570 0.288 0.000 2.226 186 I HA -0.224 3.945 4.170 -0.002 0.000 0.245 186 I C 2.370 178.618 176.117 0.218 0.000 1.100 186 I CA 0.771 62.210 61.300 0.232 0.000 1.374 186 I CB -1.087 37.044 38.000 0.220 0.000 1.057 186 I HN 0.276 nan 8.210 nan 0.000 0.413 187 W N 2.232 123.598 121.300 0.110 0.000 2.333 187 W HA -0.241 4.418 4.660 -0.002 0.000 0.316 187 W C 2.587 179.196 176.519 0.150 0.000 1.215 187 W CA 2.046 59.457 57.345 0.110 0.000 1.278 187 W CB -0.548 28.964 29.460 0.087 0.000 1.154 187 W HN 0.110 nan 8.180 nan 0.000 0.486 188 S N 1.410 117.359 115.700 0.415 0.000 2.365 188 S HA -0.252 4.216 4.470 -0.002 0.000 0.225 188 S C 1.726 176.429 174.600 0.172 0.000 1.039 188 S CA 1.690 60.096 58.200 0.344 0.000 1.033 188 S CB -1.012 62.342 63.200 0.257 0.000 0.887 188 S HN 0.232 nan 8.310 nan 0.000 0.447 189 L N 2.179 123.466 121.223 0.107 0.000 2.093 189 L HA 0.073 4.412 4.340 -0.002 0.000 0.208 189 L C 2.323 179.254 176.870 0.103 0.000 1.085 189 L CA 1.802 56.687 54.840 0.074 0.000 0.755 189 L CB -1.536 40.564 42.059 0.067 0.000 0.904 189 L HN 0.321 nan 8.230 nan 0.000 0.435 190 G N -1.245 107.585 108.800 0.050 0.000 2.446 190 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.217 190 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.217 190 G C 1.643 176.508 174.900 -0.057 0.000 1.168 190 G CA 1.122 46.227 45.100 0.008 0.000 0.771 190 G HN 0.523 nan 8.290 nan 0.000 0.551 191 C N 0.183 119.422 119.300 -0.103 0.000 2.422 191 C HA 0.086 4.545 4.460 -0.002 0.000 0.279 191 C C 2.829 177.886 174.990 0.111 0.000 1.305 191 C CA 0.427 59.410 59.018 -0.058 0.000 1.757 191 C CB -0.914 26.912 27.740 0.142 0.000 1.962 191 C HN 0.474 nan 8.230 nan 0.000 0.499 192 I N -0.156 120.526 120.570 0.186 0.000 2.500 192 I HA -0.124 4.045 4.170 -0.002 0.000 0.252 192 I C 2.358 178.592 176.117 0.196 0.000 1.142 192 I CA 1.078 62.476 61.300 0.165 0.000 1.451 192 I CB -0.487 37.522 38.000 0.014 0.000 1.093 192 I HN 0.238 nan 8.210 nan 0.000 0.430 193 F N 2.394 122.349 119.950 0.008 0.000 2.102 193 F HA -0.200 4.326 4.527 -0.002 0.000 0.298 193 F C 2.438 178.216 175.800 -0.036 0.000 1.105 193 F CA 1.299 59.304 58.000 0.009 0.000 1.239 193 F CB -0.855 38.135 39.000 -0.016 0.000 0.991 193 F HN 0.022 nan 8.300 nan 0.000 0.474 194 A N 0.092 122.791 122.820 -0.201 0.000 1.883 194 A HA -0.261 4.057 4.320 -0.002 0.000 0.217 194 A C 2.310 179.764 177.584 -0.217 0.000 1.186 194 A CA 1.853 53.661 52.037 -0.381 0.000 0.624 194 A CB -1.151 17.593 19.000 -0.427 0.000 0.822 194 A HN 0.579 nan 8.150 nan 0.000 0.444 195 E N -0.745 119.398 120.200 -0.096 0.000 2.077 195 E HA -0.202 4.147 4.350 -0.002 0.000 0.193 195 E C 2.090 178.703 176.600 0.021 0.000 0.989 195 E CA 1.412 57.795 56.400 -0.028 0.000 0.800 195 E CB -0.199 29.550 29.700 0.082 0.000 0.746 195 E HN 0.662 nan 8.360 nan 0.000 0.452 196 M N -0.060 119.595 119.600 0.091 0.000 2.086 196 M HA -0.184 4.295 4.480 -0.002 0.000 0.261 196 M C 2.336 178.683 176.300 0.078 0.000 1.067 196 M CA 1.176 56.556 55.300 0.133 0.000 1.116 196 M CB -0.109 32.638 32.600 0.245 0.000 1.348 196 M HN 0.098 nan 8.290 nan 0.000 0.407 197 V N 0.182 120.116 119.914 0.033 0.000 2.261 197 V HA -0.255 3.864 4.120 -0.002 0.000 0.246 197 V C 2.538 178.597 176.094 -0.059 0.000 1.047 197 V CA 2.431 64.717 62.300 -0.024 0.000 1.015 197 V CB -1.229 30.507 31.823 -0.145 0.000 0.642 197 V HN 0.654 nan 8.190 nan 0.000 0.446 198 T N -3.096 111.398 114.554 -0.100 0.000 3.057 198 T HA 0.041 4.389 4.350 -0.002 0.000 0.254 198 T C 1.054 175.707 174.700 -0.078 0.000 1.094 198 T CA 0.336 62.372 62.100 -0.107 0.000 1.088 198 T CB -0.081 68.691 68.868 -0.161 0.000 0.934 198 T HN 0.436 nan 8.240 nan 0.000 0.497 199 R N -0.250 120.218 120.500 -0.052 0.000 3.656 199 R HA -0.090 4.249 4.340 -0.002 0.000 0.297 199 R C -0.065 176.208 176.300 -0.045 0.000 1.166 199 R CA 0.738 56.818 56.100 -0.032 0.000 0.799 199 R CB -2.203 28.078 30.300 -0.031 0.000 1.285 199 R HN 0.582 nan 8.270 nan 0.000 0.477 200 R N -0.270 120.187 120.500 -0.072 0.000 2.561 200 R HA 0.599 4.938 4.340 -0.002 0.000 0.266 200 R C -1.040 175.171 176.300 -0.149 0.000 1.091 200 R CA -0.017 56.019 56.100 -0.107 0.000 0.927 200 R CB 1.409 31.625 30.300 -0.140 0.000 1.240 200 R HN 0.196 nan 8.270 nan 0.000 0.449 201 A N 3.570 126.283 122.820 -0.178 0.000 2.540 201 A HA 0.030 4.349 4.320 -0.002 0.000 0.239 201 A C 0.968 178.305 177.584 -0.411 0.000 1.061 201 A CA -0.142 51.736 52.037 -0.265 0.000 0.758 201 A CB 0.248 18.929 19.000 -0.531 0.000 0.991 201 A HN 0.772 nan 8.150 nan 0.000 0.502 202 L N 2.418 123.360 121.223 -0.469 0.000 1.994 202 L HA 0.065 4.404 4.340 -0.002 0.000 0.208 202 L C 0.214 176.581 176.870 -0.839 0.000 1.071 202 L CA 1.970 56.349 54.840 -0.769 0.000 0.745 202 L CB -0.362 41.062 42.059 -1.059 0.000 0.892 202 L HN 0.608 nan 8.230 nan 0.000 0.431 203 F N 0.971 120.703 119.950 -0.363 0.000 2.564 203 F HA 0.408 4.934 4.527 -0.002 0.000 0.361 203 F C -2.183 173.246 175.800 -0.619 0.000 1.161 203 F CA -2.675 55.106 58.000 -0.365 0.000 1.198 203 F CB 0.361 39.253 39.000 -0.180 0.000 1.424 203 F HN 0.025 nan 8.300 nan 0.000 0.517 204 P HA 0.189 nan 4.420 nan 0.000 0.219 204 P C 0.539 177.465 177.300 -0.625 0.000 1.847 204 P CA 0.120 62.250 63.100 -1.616 0.000 1.059 204 P CB 0.606 31.301 31.700 -1.675 0.000 1.900 205 G N 2.372 111.062 108.800 -0.184 0.000 2.491 205 G HA2 0.143 4.101 3.960 -0.002 0.000 0.242 205 G HA3 0.143 4.101 3.960 -0.002 0.000 0.242 205 G C 0.425 175.448 174.900 0.205 0.000 1.266 205 G CA -0.311 44.806 45.100 0.029 0.000 0.844 205 G HN 0.376 nan 8.290 nan 0.000 0.571 206 D N -1.559 118.900 120.400 0.098 0.000 2.535 206 D HA 0.175 4.814 4.640 -0.002 0.000 0.229 206 D C 0.581 176.900 176.300 0.032 0.000 1.238 206 D CA 0.173 54.237 54.000 0.107 0.000 0.824 206 D CB 0.114 40.973 40.800 0.097 0.000 1.045 206 D HN 0.481 nan 8.370 nan 0.000 0.500 207 S N -1.655 114.043 115.700 -0.005 0.000 2.636 207 S HA 0.302 4.771 4.470 -0.002 0.000 0.268 207 S C 0.477 175.028 174.600 -0.082 0.000 1.159 207 S CA -0.829 57.346 58.200 -0.042 0.000 0.815 207 S CB 1.516 64.678 63.200 -0.063 0.000 1.130 207 S HN -0.129 nan 8.310 nan 0.000 0.471 208 E N -0.204 119.936 120.200 -0.100 0.000 2.106 208 E HA -0.069 4.280 4.350 -0.002 0.000 0.192 208 E C 1.538 177.992 176.600 -0.244 0.000 0.984 208 E CA 1.142 57.462 56.400 -0.133 0.000 0.806 208 E CB -0.241 29.399 29.700 -0.101 0.000 0.750 208 E HN 0.528 nan 8.360 nan 0.000 0.458 209 I N 1.705 122.093 120.570 -0.302 0.000 2.252 209 I HA -0.223 3.945 4.170 -0.002 0.000 0.245 209 I C 1.924 177.667 176.117 -0.623 0.000 1.102 209 I CA 1.420 62.373 61.300 -0.577 0.000 1.385 209 I CB -0.087 37.562 38.000 -0.585 0.000 1.064 209 I HN -0.027 nan 8.210 nan 0.000 0.414 210 D N -0.619 119.585 120.400 -0.326 0.000 2.117 210 D HA -0.279 4.359 4.640 -0.002 0.000 0.197 210 D C 2.153 178.330 176.300 -0.206 0.000 0.987 210 D CA 1.244 55.124 54.000 -0.200 0.000 0.829 210 D CB -0.035 40.705 40.800 -0.100 0.000 0.961 210 D HN 0.308 nan 8.370 nan 0.000 0.460 211 Q N -0.366 119.317 119.800 -0.194 0.000 2.061 211 Q HA -0.114 4.224 4.340 -0.002 0.000 0.204 211 Q C 1.988 177.805 176.000 -0.306 0.000 0.984 211 Q CA 1.183 56.883 55.803 -0.171 0.000 0.846 211 Q CB -0.607 28.076 28.738 -0.093 0.000 0.902 211 Q HN 0.352 nan 8.270 nan 0.000 0.421 212 L N -0.606 120.364 121.223 -0.422 0.000 2.046 212 L HA -0.087 4.252 4.340 -0.002 0.000 0.208 212 L C 1.900 178.270 176.870 -0.834 0.000 1.077 212 L CA 1.623 56.061 54.840 -0.670 0.000 0.747 212 L CB -0.694 40.923 42.059 -0.736 0.000 0.896 212 L HN 0.278 nan 8.230 nan 0.000 0.432 213 F N -0.273 119.218 119.950 -0.765 0.000 2.293 213 F HA -0.071 4.454 4.527 -0.003 0.000 0.300 213 F C 2.591 177.984 175.800 -0.678 0.000 1.086 213 F CA 0.721 58.304 58.000 -0.695 0.000 1.375 213 F CB -0.943 37.843 39.000 -0.358 0.000 1.045 213 F HN 0.130 nan 8.300 nan 0.000 0.516 214 R N 0.159 120.470 120.500 -0.314 0.000 2.062 214 R HA -0.088 4.251 4.340 -0.002 0.000 0.229 214 R C 2.299 178.397 176.300 -0.336 0.000 1.128 214 R CA 1.265 57.202 56.100 -0.273 0.000 0.960 214 R CB -0.446 29.766 30.300 -0.146 0.000 0.855 214 R HN 0.214 nan 8.270 nan 0.000 0.432 215 I N 0.428 120.651 120.570 -0.578 0.000 2.118 215 I HA -0.336 3.833 4.170 -0.002 0.000 0.241 215 I C 1.971 178.079 176.117 -0.014 0.000 1.070 215 I CA 1.418 62.315 61.300 -0.671 0.000 1.327 215 I CB -0.454 37.288 38.000 -0.430 0.000 1.034 215 I HN 0.065 nan 8.210 nan 0.000 0.405 216 F N 1.245 121.153 119.950 -0.071 0.000 2.126 216 F HA -0.189 4.337 4.527 -0.002 0.000 0.299 216 F C 2.709 178.454 175.800 -0.092 0.000 1.096 216 F CA 1.300 59.339 58.000 0.064 0.000 1.255 216 F CB -1.372 37.721 39.000 0.154 0.000 0.997 216 F HN 0.037 nan 8.300 nan 0.000 0.479 217 R N -0.735 119.574 120.500 -0.320 0.000 2.152 217 R HA -0.113 4.226 4.340 -0.002 0.000 0.232 217 R C 1.983 178.218 176.300 -0.107 0.000 1.117 217 R CA 1.795 57.599 56.100 -0.493 0.000 0.981 217 R CB -0.510 29.351 30.300 -0.732 0.000 0.870 217 R HN 0.254 nan 8.270 nan 0.000 0.451 218 T N 0.018 114.576 114.554 0.007 0.000 3.004 218 T HA 0.062 4.410 4.350 -0.002 0.000 0.243 218 T C 1.167 175.948 174.700 0.136 0.000 1.020 218 T CA 0.404 62.549 62.100 0.076 0.000 1.145 218 T CB 0.187 69.180 68.868 0.209 0.000 0.876 218 T HN -0.026 nan 8.240 nan 0.000 0.449 219 L N 0.736 122.087 121.223 0.213 0.000 2.567 219 L HA 0.433 4.772 4.340 -0.002 0.000 0.225 219 L C 1.209 178.325 176.870 0.410 0.000 1.119 219 L CA 0.432 55.443 54.840 0.285 0.000 0.871 219 L CB -1.097 41.058 42.059 0.161 0.000 1.036 219 L HN 0.465 nan 8.230 nan 0.000 0.459 220 G N -0.275 108.745 108.800 0.367 0.000 3.039 220 G HA2 -0.195 3.764 3.960 -0.002 0.000 0.686 220 G HA3 -0.195 3.764 3.960 -0.002 0.000 0.686 220 G C -0.044 175.020 174.900 0.273 0.000 1.066 220 G CA -0.495 44.801 45.100 0.328 0.000 0.774 220 G HN -0.007 nan 8.290 nan 0.000 0.591 221 T N 5.272 119.903 114.554 0.127 0.000 2.871 221 T HA 0.379 4.728 4.350 -0.002 0.000 0.296 221 T C -1.300 173.180 174.700 -0.367 0.000 0.998 221 T CA 0.508 62.406 62.100 -0.338 0.000 1.162 221 T CB 0.768 69.511 68.868 -0.208 0.000 0.947 221 T HN 0.617 nan 8.240 nan 0.000 0.536 222 P HA 0.252 nan 4.420 nan 0.000 0.271 222 P C -0.769 176.396 177.300 -0.226 0.000 1.216 222 P CA -0.376 62.394 63.100 -0.550 0.000 0.776 222 P CB 0.771 32.005 31.700 -0.776 0.000 0.881 223 D N 0.594 120.929 120.400 -0.108 0.000 2.687 223 D HA 0.174 4.813 4.640 -0.002 0.000 0.264 223 D C 0.849 177.113 176.300 -0.060 0.000 1.091 223 D CA -0.612 53.336 54.000 -0.086 0.000 1.123 223 D CB 0.262 41.034 40.800 -0.047 0.000 1.407 223 D HN 0.097 nan 8.370 nan 0.000 0.591 224 E N -0.472 119.677 120.200 -0.084 0.000 2.204 224 E HA -0.055 4.294 4.350 -0.002 0.000 0.195 224 E C 1.987 178.591 176.600 0.007 0.000 0.990 224 E CA 0.505 56.870 56.400 -0.059 0.000 0.821 224 E CB -0.149 29.502 29.700 -0.082 0.000 0.750 224 E HN 0.336 nan 8.360 nan 0.000 0.477 225 V N 1.236 121.159 119.914 0.015 0.000 2.237 225 V HA -0.224 3.895 4.120 -0.002 0.000 0.245 225 V C 2.647 178.782 176.094 0.068 0.000 1.046 225 V CA 1.972 64.293 62.300 0.034 0.000 1.007 225 V CB -0.743 31.098 31.823 0.030 0.000 0.638 225 V HN 0.245 nan 8.190 nan 0.000 0.445 226 V N -4.317 115.655 119.914 0.097 0.000 2.719 226 V HA -0.008 4.111 4.120 -0.002 0.000 0.252 226 V C 0.873 177.098 176.094 0.219 0.000 1.065 226 V CA 0.799 63.184 62.300 0.142 0.000 1.086 226 V CB -0.159 31.780 31.823 0.193 0.000 0.700 226 V HN 0.606 nan 8.190 nan 0.000 0.467 227 W N 2.271 123.565 121.300 -0.011 0.000 2.330 227 W HA 0.605 5.264 4.660 -0.002 0.000 0.286 227 W C -3.351 173.146 176.519 -0.037 0.000 1.019 227 W CA -3.442 53.901 57.345 -0.003 0.000 1.485 227 W CB 0.788 30.236 29.460 -0.019 0.000 1.457 227 W HN 0.119 nan 8.180 nan 0.000 0.359 228 P HA 0.222 nan 4.420 nan 0.000 0.263 228 P C 0.858 178.183 177.300 0.041 0.000 1.195 228 P CA 2.398 65.557 63.100 0.099 0.000 0.762 228 P CB 0.766 32.527 31.700 0.101 0.000 0.799 229 G N 1.972 110.707 108.800 -0.109 0.000 2.213 229 G HA2 -0.302 3.656 3.960 -0.002 0.000 0.226 229 G HA3 -0.302 3.656 3.960 -0.002 0.000 0.226 229 G C 1.025 175.691 174.900 -0.390 0.000 0.992 229 G CA 0.136 45.135 45.100 -0.167 0.000 0.632 229 G HN 0.495 nan 8.290 nan 0.000 0.511 230 V N 2.008 121.539 119.914 -0.639 0.000 2.332 230 V HA -0.133 3.986 4.120 -0.002 0.000 0.248 230 V C 3.066 178.659 176.094 -0.836 0.000 1.055 230 V CA 4.031 65.733 62.300 -0.997 0.000 1.038 230 V CB -0.584 30.539 31.823 -1.168 0.000 0.651 230 V HN 1.136 nan 8.190 nan 0.000 0.450 231 T N -3.103 110.937 114.554 -0.858 0.000 3.051 231 T HA -0.052 4.296 4.350 -0.002 0.000 0.269 231 T C 1.527 175.916 174.700 -0.518 0.000 1.127 231 T CA 1.358 62.786 62.100 -1.120 0.000 1.107 231 T CB -0.295 68.116 68.868 -0.761 0.000 0.898 231 T HN 0.486 nan 8.240 nan 0.000 0.517 232 S N 0.909 116.404 115.700 -0.341 0.000 2.556 232 S HA 0.385 4.854 4.470 -0.002 0.000 0.216 232 S C 0.663 175.197 174.600 -0.110 0.000 0.970 232 S CA -0.311 57.786 58.200 -0.170 0.000 0.912 232 S CB -0.307 62.816 63.200 -0.127 0.000 0.790 232 S HN 0.532 nan 8.310 nan 0.000 0.504 233 M N 1.888 121.404 119.600 -0.139 0.000 2.243 233 M HA 0.169 4.648 4.480 -0.002 0.000 0.341 233 M C -1.665 174.653 176.300 0.029 0.000 1.130 233 M CA -1.832 53.437 55.300 -0.052 0.000 1.162 233 M CB -0.132 32.412 32.600 -0.094 0.000 1.497 233 M HN -0.144 nan 8.290 nan 0.000 0.456 234 P HA -0.172 nan 4.420 nan 0.000 0.216 234 P C 0.188 177.520 177.300 0.054 0.000 1.153 234 P CA 1.472 64.596 63.100 0.041 0.000 0.858 234 P CB 0.157 31.880 31.700 0.038 0.000 0.789 235 D N -3.316 117.137 120.400 0.088 0.000 2.402 235 D HA 0.045 4.684 4.640 -0.002 0.000 0.216 235 D C 0.141 176.530 176.300 0.149 0.000 1.128 235 D CA -0.305 53.754 54.000 0.100 0.000 0.833 235 D CB -0.400 40.465 40.800 0.108 0.000 0.971 235 D HN 0.206 nan 8.370 nan 0.000 0.503 236 Y N 2.195 122.500 120.300 0.009 0.000 2.411 236 Y HA 0.126 4.675 4.550 -0.002 0.000 0.333 236 Y C 0.020 175.671 175.900 -0.414 0.000 1.186 236 Y CA 0.120 58.151 58.100 -0.114 0.000 1.381 236 Y CB 0.531 38.922 38.460 -0.116 0.000 1.273 236 Y HN -0.367 nan 8.280 nan 0.000 0.546 237 K N 7.472 126.777 120.400 -1.825 0.000 2.507 237 K HA 0.251 4.570 4.320 -0.002 0.000 0.252 237 K C -2.303 173.515 176.600 -1.302 0.000 0.943 237 K CA -2.066 53.495 56.287 -1.209 0.000 0.808 237 K CB 1.566 33.478 32.500 -0.979 0.000 1.142 237 K HN 0.361 nan 8.250 nan 0.000 0.426 238 P HA -0.207 nan 4.420 nan 0.000 0.219 238 P C 0.934 178.109 177.300 -0.208 0.000 1.144 238 P CA 1.276 64.283 63.100 -0.155 0.000 0.806 238 P CB 0.243 31.927 31.700 -0.027 0.000 0.771 239 S N -2.800 112.739 115.700 -0.269 0.000 2.603 239 S HA 0.028 4.496 4.470 -0.002 0.000 0.220 239 S C 0.572 175.156 174.600 -0.028 0.000 0.967 239 S CA -0.412 57.708 58.200 -0.133 0.000 0.920 239 S CB -1.109 62.040 63.200 -0.085 0.000 0.773 239 S HN -0.174 nan 8.310 nan 0.000 0.529 240 F N 3.653 123.526 119.950 -0.129 0.000 2.629 240 F HA 0.334 4.860 4.527 -0.002 0.000 0.369 240 F C -1.868 173.776 175.800 -0.260 0.000 1.125 240 F CA -2.493 55.466 58.000 -0.068 0.000 1.330 240 F CB -0.714 38.293 39.000 0.012 0.000 1.071 240 F HN 0.093 nan 8.300 nan 0.000 0.595 241 P HA 0.105 nan 4.420 nan 0.000 0.270 241 P C -1.079 175.857 177.300 -0.607 0.000 1.223 241 P CA -0.307 62.368 63.100 -0.709 0.000 0.785 241 P CB 0.453 31.258 31.700 -1.492 0.000 0.923 242 K N 1.551 121.642 120.400 -0.514 0.000 2.354 242 K HA 0.243 4.561 4.320 -0.002 0.000 0.257 242 K C -0.612 175.843 176.600 -0.242 0.000 1.062 242 K CA -0.281 55.849 56.287 -0.261 0.000 0.971 242 K CB 0.543 32.956 32.500 -0.147 0.000 1.305 242 K HN 0.457 nan 8.250 nan 0.000 0.449 243 W N 1.359 122.642 121.300 -0.029 0.000 2.375 243 W HA 0.445 5.104 4.660 -0.002 0.000 0.336 243 W C 0.378 176.914 176.519 0.030 0.000 1.160 243 W CA -1.069 56.280 57.345 0.006 0.000 1.266 243 W CB 1.324 30.804 29.460 0.034 0.000 1.195 243 W HN 0.432 nan 8.180 nan 0.000 0.599 244 A N 2.978 125.966 122.820 0.281 0.000 2.316 244 A HA 0.459 4.778 4.320 -0.002 0.000 0.284 244 A C 0.110 177.813 177.584 0.199 0.000 1.115 244 A CA -0.640 51.510 52.037 0.188 0.000 0.812 244 A CB 0.494 19.575 19.000 0.134 0.000 1.064 244 A HN 0.676 nan 8.150 nan 0.000 0.489 245 R N 1.518 122.127 120.500 0.182 0.000 2.438 245 R HA 0.177 4.516 4.340 -0.002 0.000 0.287 245 R C -0.426 175.964 176.300 0.149 0.000 1.077 245 R CA -0.257 55.958 56.100 0.191 0.000 1.034 245 R CB 0.395 30.823 30.300 0.213 0.000 0.993 245 R HN 0.778 nan 8.270 nan 0.000 0.459 246 Q N 2.259 122.135 119.800 0.127 0.000 2.260 246 Q HA 0.141 4.480 4.340 -0.002 0.000 0.238 246 Q C -0.672 175.404 176.000 0.126 0.000 0.948 246 Q CA -0.490 55.364 55.803 0.085 0.000 0.895 246 Q CB 0.998 29.748 28.738 0.021 0.000 1.218 246 Q HN 0.594 nan 8.270 nan 0.000 0.470 247 D N 0.895 121.360 120.400 0.108 0.000 2.414 247 D HA 0.006 4.645 4.640 -0.002 0.000 0.242 247 D C 0.731 177.116 176.300 0.141 0.000 1.129 247 D CA 0.041 54.135 54.000 0.156 0.000 0.885 247 D CB 0.442 41.297 40.800 0.092 0.000 1.198 247 D HN 0.342 nan 8.370 nan 0.000 0.437 248 F N 0.934 120.857 119.950 -0.046 0.000 2.293 248 F HA -0.168 4.358 4.527 -0.002 0.000 0.300 248 F C 2.637 178.380 175.800 -0.095 0.000 1.086 248 F CA 0.764 58.711 58.000 -0.088 0.000 1.375 248 F CB -0.659 38.276 39.000 -0.109 0.000 1.045 248 F HN 0.305 nan 8.300 nan 0.000 0.516 249 S N -0.395 115.359 115.700 0.092 0.000 2.419 249 S HA -0.235 4.233 4.470 -0.002 0.000 0.233 249 S C 2.038 176.619 174.600 -0.031 0.000 1.016 249 S CA 1.231 59.443 58.200 0.019 0.000 0.974 249 S CB -0.518 62.697 63.200 0.024 0.000 0.786 249 S HN 0.491 nan 8.310 nan 0.000 0.492 250 K N 0.610 120.984 120.400 -0.043 0.000 2.262 250 K HA 0.134 4.453 4.320 -0.002 0.000 0.200 250 K C 1.692 178.212 176.600 -0.134 0.000 1.049 250 K CA 0.755 56.999 56.287 -0.073 0.000 0.979 250 K CB 0.033 32.501 32.500 -0.053 0.000 0.773 250 K HN 0.351 nan 8.250 nan 0.000 0.474 251 V N 0.917 120.708 119.914 -0.205 0.000 2.379 251 V HA -0.096 4.023 4.120 -0.002 0.000 0.243 251 V C 1.457 177.364 176.094 -0.311 0.000 1.035 251 V CA 1.273 63.383 62.300 -0.317 0.000 1.035 251 V CB 0.745 32.237 31.823 -0.551 0.000 0.673 251 V HN 0.306 nan 8.190 nan 0.000 0.457 252 V N -1.830 117.918 119.914 -0.278 0.000 2.727 252 V HA 0.451 4.570 4.120 -0.002 0.000 0.336 252 V C -2.539 173.452 176.094 -0.170 0.000 1.228 252 V CA -2.065 60.081 62.300 -0.255 0.000 1.270 252 V CB -0.125 31.491 31.823 -0.344 0.000 1.486 252 V HN 0.320 nan 8.190 nan 0.000 0.638 253 P HA 0.263 nan 4.420 nan 0.000 0.267 253 P C -2.315 174.934 177.300 -0.085 0.000 1.200 253 P CA -0.880 62.168 63.100 -0.086 0.000 0.772 253 P CB 0.405 32.063 31.700 -0.070 0.000 0.855 254 P HA 0.209 nan 4.420 nan 0.000 0.241 254 P C -0.190 177.095 177.300 -0.026 0.000 1.783 254 P CA -0.519 62.559 63.100 -0.036 0.000 1.052 254 P CB 0.002 31.689 31.700 -0.021 0.000 1.594 255 L N 2.139 123.328 121.223 -0.056 0.000 2.453 255 L HA 0.119 4.457 4.340 -0.002 0.000 0.272 255 L C 0.430 177.289 176.870 -0.019 0.000 1.182 255 L CA 0.158 54.968 54.840 -0.050 0.000 0.858 255 L CB -0.066 41.890 42.059 -0.172 0.000 1.120 255 L HN 0.039 nan 8.230 nan 0.000 0.474 256 D N 1.892 122.317 120.400 0.041 0.000 2.393 256 D HA 0.019 4.658 4.640 -0.002 0.000 0.246 256 D C 0.779 177.094 176.300 0.025 0.000 1.275 256 D CA -0.129 53.902 54.000 0.052 0.000 0.979 256 D CB 0.408 41.268 40.800 0.100 0.000 1.101 256 D HN 0.627 nan 8.370 nan 0.000 0.505 257 E N -0.605 119.617 120.200 0.037 0.000 2.153 257 E HA -0.189 4.160 4.350 -0.002 0.000 0.194 257 E C 1.084 177.704 176.600 0.034 0.000 0.988 257 E CA 1.420 57.834 56.400 0.023 0.000 0.811 257 E CB -0.253 29.465 29.700 0.029 0.000 0.746 257 E HN 0.462 nan 8.360 nan 0.000 0.466 258 D N -0.718 119.743 120.400 0.100 0.000 2.097 258 D HA -0.079 4.560 4.640 -0.002 0.000 0.197 258 D C 1.852 178.105 176.300 -0.079 0.000 0.984 258 D CA 1.444 55.562 54.000 0.197 0.000 0.826 258 D CB -0.658 40.354 40.800 0.352 0.000 0.973 258 D HN 0.371 nan 8.370 nan 0.000 0.460 259 G N 0.923 109.561 108.800 -0.269 0.000 2.446 259 G HA2 -0.294 3.665 3.960 -0.002 0.000 0.217 259 G HA3 -0.294 3.665 3.960 -0.002 0.000 0.217 259 G C 1.765 176.413 174.900 -0.420 0.000 1.168 259 G CA 0.544 45.163 45.100 -0.802 0.000 0.771 259 G HN 0.233 nan 8.290 nan 0.000 0.551 260 R N 0.032 120.399 120.500 -0.222 0.000 2.090 260 R HA 0.028 4.367 4.340 -0.002 0.000 0.228 260 R C 2.931 179.107 176.300 -0.206 0.000 1.110 260 R CA 1.091 57.107 56.100 -0.139 0.000 0.973 260 R CB -0.447 29.831 30.300 -0.037 0.000 0.869 260 R HN 0.397 nan 8.270 nan 0.000 0.440 261 S N 1.180 116.790 115.700 -0.149 0.000 2.359 261 S HA -0.175 4.294 4.470 -0.002 0.000 0.222 261 S C 1.907 176.413 174.600 -0.157 0.000 1.038 261 S CA 1.468 59.614 58.200 -0.090 0.000 1.051 261 S CB -0.285 62.988 63.200 0.123 0.000 0.944 261 S HN 0.237 nan 8.310 nan 0.000 0.433 262 L N 1.546 122.555 121.223 -0.356 0.000 2.012 262 L HA -0.001 4.338 4.340 -0.002 0.000 0.210 262 L C 2.231 178.968 176.870 -0.222 0.000 1.073 262 L CA 1.945 56.496 54.840 -0.482 0.000 0.748 262 L CB -1.192 40.339 42.059 -0.880 0.000 0.891 262 L HN 0.479 nan 8.230 nan 0.000 0.431 263 L N -0.262 120.870 121.223 -0.151 0.000 2.013 263 L HA -0.245 4.093 4.340 -0.002 0.000 0.212 263 L C 2.789 179.592 176.870 -0.112 0.000 1.073 263 L CA 2.358 57.165 54.840 -0.056 0.000 0.753 263 L CB -1.083 40.916 42.059 -0.100 0.000 0.890 263 L HN 0.652 nan 8.230 nan 0.000 0.432 264 S N -1.580 113.906 115.700 -0.356 0.000 2.382 264 S HA -0.267 4.202 4.470 -0.002 0.000 0.228 264 S C 1.860 176.117 174.600 -0.571 0.000 1.027 264 S CA 1.302 59.134 58.200 -0.613 0.000 0.991 264 S CB -0.733 61.882 63.200 -0.974 0.000 0.823 264 S HN 0.690 nan 8.310 nan 0.000 0.469 265 Q N 0.525 120.031 119.800 -0.490 0.000 2.167 265 Q HA 0.113 4.451 4.340 -0.002 0.000 0.202 265 Q C 2.259 178.049 176.000 -0.351 0.000 0.970 265 Q CA 1.390 56.835 55.803 -0.597 0.000 0.855 265 Q CB -0.389 28.228 28.738 -0.201 0.000 0.911 265 Q HN 0.635 nan 8.270 nan 0.000 0.438 266 M N -0.040 119.451 119.600 -0.182 0.000 2.394 266 M HA -0.066 4.413 4.480 -0.002 0.000 0.264 266 M C 1.056 177.303 176.300 -0.088 0.000 1.073 266 M CA 1.074 56.336 55.300 -0.064 0.000 1.111 266 M CB 0.204 32.790 32.600 -0.023 0.000 1.401 266 M HN 0.148 nan 8.290 nan 0.000 0.448 267 L N -1.174 119.940 121.223 -0.182 0.000 2.872 267 L HA 0.217 4.556 4.340 -0.002 0.000 0.245 267 L C -0.081 176.811 176.870 0.037 0.000 1.211 267 L CA -0.431 54.285 54.840 -0.206 0.000 1.013 267 L CB -0.740 41.096 42.059 -0.372 0.000 1.326 267 L HN 0.200 nan 8.230 nan 0.000 0.525 268 H N -1.109 117.997 119.070 0.059 0.000 3.001 268 H HA -0.073 4.481 4.556 -0.002 0.000 0.334 268 H C 0.552 175.905 175.328 0.043 0.000 1.034 268 H CA -0.120 55.955 56.048 0.045 0.000 1.420 268 H CB 0.934 30.712 29.762 0.027 0.000 1.405 268 H HN 0.059 nan 8.280 nan 0.000 0.593 269 Y N 0.877 121.247 120.300 0.116 0.000 2.097 269 Y HA -0.213 4.336 4.550 -0.002 0.000 0.282 269 Y C 1.458 176.757 175.900 -1.002 0.000 1.152 269 Y CA 1.488 59.419 58.100 -0.282 0.000 1.136 269 Y CB -0.096 38.336 38.460 -0.047 0.000 0.975 269 Y HN 0.649 nan 8.280 nan 0.000 0.498 270 D N 0.358 120.398 120.400 -0.600 0.000 2.358 270 D HA 0.030 4.669 4.640 -0.002 0.000 0.258 270 D C -1.990 174.123 176.300 -0.311 0.000 1.223 270 D CA -1.965 51.587 54.000 -0.747 0.000 0.886 270 D CB 1.272 41.921 40.800 -0.252 0.000 1.120 270 D HN 0.025 nan 8.370 nan 0.000 0.482 271 P HA -0.079 nan 4.420 nan 0.000 0.220 271 P C 0.479 177.799 177.300 0.034 0.000 1.148 271 P CA 0.994 64.075 63.100 -0.031 0.000 0.803 271 P CB 0.249 31.981 31.700 0.052 0.000 0.782 272 N N -0.589 118.131 118.700 0.032 0.000 2.331 272 N HA -0.083 4.655 4.740 -0.002 0.000 0.180 272 N C 1.397 176.937 175.510 0.050 0.000 1.019 272 N CA 0.940 54.022 53.050 0.052 0.000 0.881 272 N CB -0.332 38.191 38.487 0.060 0.000 0.972 272 N HN 0.215 nan 8.380 nan 0.000 0.435 273 K N 0.228 120.647 120.400 0.031 0.000 2.262 273 K HA 0.094 4.413 4.320 -0.002 0.000 0.200 273 K C 0.465 177.186 176.600 0.202 0.000 1.049 273 K CA -0.140 56.177 56.287 0.051 0.000 0.979 273 K CB 0.274 32.710 32.500 -0.106 0.000 0.773 273 K HN 0.058 nan 8.250 nan 0.000 0.474 274 R N 2.191 122.805 120.500 0.190 0.000 2.523 274 R HA -0.029 4.309 4.340 -0.002 0.000 0.281 274 R C -0.022 176.380 176.300 0.169 0.000 0.969 274 R CA 0.041 56.266 56.100 0.208 0.000 1.093 274 R CB 0.068 30.468 30.300 0.168 0.000 0.917 274 R HN 0.149 nan 8.270 nan 0.000 0.408 275 I N 3.442 124.098 120.570 0.144 0.000 2.752 275 I HA -0.091 4.078 4.170 -0.002 0.000 0.287 275 I C 0.383 176.581 176.117 0.134 0.000 1.188 275 I CA 0.524 61.903 61.300 0.132 0.000 1.427 275 I CB 0.713 38.781 38.000 0.112 0.000 1.365 275 I HN 0.799 nan 8.210 nan 0.000 0.585 276 S N 5.762 121.541 115.700 0.132 0.000 2.632 276 S HA 0.440 4.909 4.470 -0.002 0.000 0.267 276 S C 1.029 175.717 174.600 0.147 0.000 1.276 276 S CA -0.226 58.059 58.200 0.142 0.000 0.998 276 S CB 1.657 64.928 63.200 0.118 0.000 0.953 276 S HN 0.814 nan 8.310 nan 0.000 0.547 277 A N 1.507 124.429 122.820 0.169 0.000 1.883 277 A HA -0.103 4.215 4.320 -0.002 0.000 0.217 277 A C 2.177 179.799 177.584 0.064 0.000 1.186 277 A CA 1.902 54.003 52.037 0.105 0.000 0.624 277 A CB -1.028 18.009 19.000 0.061 0.000 0.822 277 A HN 0.946 nan 8.150 nan 0.000 0.444 278 K N -0.437 120.004 120.400 0.069 0.000 2.009 278 K HA -0.114 4.205 4.320 -0.002 0.000 0.210 278 K C 2.199 178.849 176.600 0.084 0.000 1.049 278 K CA 1.423 57.742 56.287 0.052 0.000 0.929 278 K CB -0.381 32.148 32.500 0.048 0.000 0.714 278 K HN 0.376 nan 8.250 nan 0.000 0.440 279 A N 0.854 123.737 122.820 0.104 0.000 1.908 279 A HA -0.163 4.156 4.320 -0.002 0.000 0.218 279 A C 2.321 180.017 177.584 0.187 0.000 1.181 279 A CA 2.056 54.171 52.037 0.130 0.000 0.627 279 A CB -0.989 18.085 19.000 0.124 0.000 0.818 279 A HN 0.494 nan 8.150 nan 0.000 0.445 280 A N -0.199 122.737 122.820 0.194 0.000 1.917 280 A HA -0.130 4.188 4.320 -0.002 0.000 0.219 280 A C 2.103 179.915 177.584 0.380 0.000 1.182 280 A CA 1.622 53.829 52.037 0.284 0.000 0.633 280 A CB -0.687 18.449 19.000 0.227 0.000 0.819 280 A HN 0.504 nan 8.150 nan 0.000 0.448 281 L N -1.109 120.232 121.223 0.196 0.000 2.261 281 L HA -0.175 4.163 4.340 -0.002 0.000 0.216 281 L C 2.648 179.711 176.870 0.321 0.000 1.114 281 L CA 0.811 55.738 54.840 0.144 0.000 0.777 281 L CB -0.292 41.742 42.059 -0.040 0.000 0.910 281 L HN 0.461 nan 8.230 nan 0.000 0.440 282 A N -2.329 120.662 122.820 0.286 0.000 2.275 282 A HA -0.035 4.284 4.320 -0.002 0.000 0.212 282 A C 0.946 178.698 177.584 0.280 0.000 1.201 282 A CA -0.124 52.060 52.037 0.245 0.000 0.843 282 A CB -0.477 18.614 19.000 0.152 0.000 0.873 282 A HN 0.307 nan 8.150 nan 0.000 0.492 283 H N 0.677 119.931 119.070 0.306 0.000 2.707 283 H HA 0.159 4.713 4.556 -0.002 0.000 0.359 283 H C -1.977 173.464 175.328 0.188 0.000 1.113 283 H CA -1.389 54.792 56.048 0.223 0.000 1.422 283 H CB 1.263 31.158 29.762 0.221 0.000 1.443 283 H HN -0.019 nan 8.280 nan 0.000 0.591 284 P HA -0.131 nan 4.420 nan 0.000 0.228 284 P C 1.324 178.757 177.300 0.222 0.000 1.151 284 P CA 0.577 63.727 63.100 0.084 0.000 0.770 284 P CB -0.234 31.438 31.700 -0.046 0.000 0.786 285 F N -0.218 119.889 119.950 0.262 0.000 2.202 285 F HA -0.140 4.386 4.527 -0.002 0.000 0.301 285 F C 1.320 176.912 175.800 -0.346 0.000 1.082 285 F CA 1.333 59.227 58.000 -0.178 0.000 1.313 285 F CB -0.599 38.066 39.000 -0.560 0.000 1.024 285 F HN -0.173 nan 8.300 nan 0.000 0.495 286 F N -0.302 119.675 119.950 0.044 0.000 2.732 286 F HA 0.118 4.644 4.527 -0.002 0.000 0.303 286 F C 2.096 177.756 175.800 -0.234 0.000 1.110 286 F CA 0.028 57.899 58.000 -0.215 0.000 1.355 286 F CB -0.966 37.959 39.000 -0.124 0.000 1.081 286 F HN -0.061 nan 8.300 nan 0.000 0.565 287 Q N 1.374 121.164 119.800 -0.016 0.000 2.133 287 Q HA -0.222 4.117 4.340 -0.002 0.000 0.208 287 Q C 1.137 177.083 176.000 -0.090 0.000 0.991 287 Q CA 2.094 57.878 55.803 -0.032 0.000 0.867 287 Q CB -0.342 28.384 28.738 -0.021 0.000 0.911 287 Q HN 0.443 nan 8.270 nan 0.000 0.417 288 D N -1.315 119.001 120.400 -0.140 0.000 2.615 288 D HA 0.063 4.701 4.640 -0.002 0.000 0.236 288 D C -0.311 175.872 176.300 -0.194 0.000 1.233 288 D CA -0.337 53.575 54.000 -0.147 0.000 0.829 288 D CB -0.396 40.327 40.800 -0.128 0.000 1.024 288 D HN 0.057 nan 8.370 nan 0.000 0.490 289 V N 1.288 121.053 119.914 -0.247 0.000 2.637 289 V HA 0.411 4.529 4.120 -0.002 0.000 0.296 289 V C 0.435 176.389 176.094 -0.232 0.000 1.046 289 V CA 0.624 62.742 62.300 -0.303 0.000 1.066 289 V CB 0.870 32.345 31.823 -0.580 0.000 0.968 289 V HN 0.617 nan 8.190 nan 0.000 0.483 290 T N 3.351 117.807 114.554 -0.165 0.000 2.742 290 T HA 0.504 4.853 4.350 -0.002 0.000 0.282 290 T C -0.536 174.124 174.700 -0.066 0.000 1.025 290 T CA -0.850 61.189 62.100 -0.103 0.000 1.020 290 T CB 1.663 70.482 68.868 -0.082 0.000 1.317 290 T HN 0.596 nan 8.240 nan 0.000 0.538 291 K N 2.035 122.412 120.400 -0.039 0.000 2.624 291 K HA 0.425 4.744 4.320 -0.002 0.000 0.200 291 K C -2.673 173.910 176.600 -0.029 0.000 1.036 291 K CA -1.728 54.549 56.287 -0.015 0.000 1.029 291 K CB 0.571 33.080 32.500 0.014 0.000 1.317 291 K HN 0.443 nan 8.250 nan 0.000 0.555 292 P HA 0.035 nan 4.420 nan 0.000 0.277 292 P C -0.672 176.604 177.300 -0.041 0.000 1.240 292 P CA -0.712 62.358 63.100 -0.051 0.000 0.798 292 P CB 0.976 32.636 31.700 -0.066 0.000 0.979 293 V N 0.678 120.575 119.914 -0.027 0.000 2.432 293 V HA 0.514 4.633 4.120 -0.002 0.000 0.275 293 V C -2.271 173.828 176.094 0.009 0.000 1.043 293 V CA -1.772 60.519 62.300 -0.016 0.000 0.925 293 V CB 0.321 32.125 31.823 -0.032 0.000 0.985 293 V HN 0.452 nan 8.190 nan 0.000 0.466 294 P HA 0.298 nan 4.420 nan 0.000 0.276 294 P C -0.971 176.437 177.300 0.180 0.000 1.252 294 P CA -0.238 62.955 63.100 0.154 0.000 0.802 294 P CB 0.434 32.228 31.700 0.156 0.000 1.035 295 H N 1.110 120.285 119.070 0.176 0.000 2.705 295 H HA 0.380 4.935 4.556 -0.002 0.000 0.291 295 H C -0.655 174.793 175.328 0.199 0.000 1.085 295 H CA -0.317 55.813 56.048 0.137 0.000 1.357 295 H CB -0.353 29.463 29.762 0.090 0.000 1.419 295 H HN 0.130 nan 8.280 nan 0.000 0.462 296 L N 4.021 125.480 121.223 0.393 0.000 2.334 296 L HA 0.353 4.692 4.340 -0.002 0.000 0.275 296 L C 0.974 177.950 176.870 0.177 0.000 1.036 296 L CA -0.482 54.517 54.840 0.264 0.000 0.807 296 L CB 1.367 43.529 42.059 0.171 0.000 1.231 296 L HN 0.489 nan 8.230 nan 0.000 0.438 297 R N 2.037 122.605 120.500 0.114 0.000 3.311 297 R HA 0.427 4.766 4.340 -0.002 0.000 0.332 297 R C -0.519 175.819 176.300 0.064 0.000 1.317 297 R CA -0.138 55.995 56.100 0.055 0.000 1.192 297 R CB -0.570 29.744 30.300 0.023 0.000 1.454 297 R HN 0.556 nan 8.270 nan 0.000 0.605 298 L N 0.000 121.261 121.223 0.064 0.000 2.949 298 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 298 L CA 0.000 54.875 54.840 0.058 0.000 0.813 298 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502