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 1y0o_1_A DATA FIRST_RESID 5 DATA SEQUENCE CEFSVSPSGL AFCDKVVGYG PEAVKGQLIK AHYVGKLENG KVFDSSYNRG DATA SEQUENCE KPLTFRIGVG EVIKGWDQGI LGSDGIPPML TGGKRTLRIP PELAYGDRGA DATA SEQUENCE GCKGGSCLIP PASVLLFDIE YIGKA 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 5 C HA 0.000 nan 4.460 nan 0.000 0.325 5 C C 0.000 174.718 174.990 -0.453 0.000 1.270 5 C CA 0.000 58.821 59.018 -0.329 0.000 1.963 5 C CB 0.000 27.512 27.740 -0.380 0.000 2.134 6 E N 2.733 122.744 120.200 -0.316 0.000 2.229 6 E HA 0.624 4.974 4.350 -0.000 0.000 0.283 6 E C -0.462 175.958 176.600 -0.300 0.000 1.030 6 E CA -0.195 56.070 56.400 -0.225 0.000 0.836 6 E CB 0.585 30.223 29.700 -0.105 0.000 1.068 6 E HN 0.512 nan 8.360 nan 0.000 0.401 7 F N 2.186 122.074 119.950 -0.102 0.000 2.380 7 F HA 0.212 4.739 4.527 -0.000 0.000 0.325 7 F C 0.934 176.613 175.800 -0.201 0.000 1.136 7 F CA -0.410 57.491 58.000 -0.166 0.000 1.171 7 F CB 1.410 40.359 39.000 -0.085 0.000 1.230 7 F HN 0.306 nan 8.300 nan 0.000 0.554 8 S N 1.683 117.299 115.700 -0.140 0.000 2.422 8 S HA 0.544 5.014 4.470 -0.000 0.000 0.308 8 S C -0.982 173.639 174.600 0.036 0.000 1.097 8 S CA -0.719 57.393 58.200 -0.145 0.000 1.099 8 S CB 0.299 63.264 63.200 -0.391 0.000 0.976 8 S HN 0.371 nan 8.310 nan 0.000 0.471 9 V N 5.946 125.905 119.914 0.074 0.000 2.385 9 V HA 0.397 4.517 4.120 -0.000 0.000 0.269 9 V C 0.824 176.981 176.094 0.104 0.000 1.043 9 V CA -0.630 61.722 62.300 0.088 0.000 0.906 9 V CB 0.754 32.607 31.823 0.050 0.000 0.995 9 V HN 0.997 nan 8.190 nan 0.000 0.467 10 S N 5.523 121.300 115.700 0.128 0.000 2.624 10 S HA 0.345 4.815 4.470 -0.000 0.000 0.263 10 S C -1.559 173.077 174.600 0.060 0.000 1.287 10 S CA -0.971 57.293 58.200 0.106 0.000 0.990 10 S CB 0.982 64.244 63.200 0.103 0.000 0.950 10 S HN 0.500 nan 8.310 nan 0.000 0.561 11 P HA -0.089 nan 4.420 nan 0.000 0.218 11 P C 1.458 178.771 177.300 0.021 0.000 1.146 11 P CA 1.573 64.691 63.100 0.029 0.000 0.813 11 P CB -0.131 31.583 31.700 0.023 0.000 0.778 12 S N -2.698 113.015 115.700 0.022 0.000 2.562 12 S HA 0.241 4.711 4.470 -0.000 0.000 0.221 12 S C 1.713 176.320 174.600 0.012 0.000 0.975 12 S CA 0.692 58.900 58.200 0.013 0.000 0.918 12 S CB -0.742 62.463 63.200 0.009 0.000 0.772 12 S HN 0.281 nan 8.310 nan 0.000 0.531 13 G N 0.430 109.241 108.800 0.018 0.000 2.254 13 G HA2 -0.220 3.739 3.960 -0.000 0.000 0.225 13 G HA3 -0.220 3.739 3.960 -0.000 0.000 0.225 13 G C -0.109 174.795 174.900 0.006 0.000 1.003 13 G CA -0.062 45.042 45.100 0.007 0.000 0.622 13 G HN 0.635 nan 8.290 nan 0.000 0.507 14 L N 2.162 123.400 121.223 0.025 0.000 2.534 14 L HA 0.662 5.002 4.340 -0.000 0.000 0.271 14 L C 0.560 177.481 176.870 0.086 0.000 1.178 14 L CA 0.503 55.368 54.840 0.042 0.000 0.907 14 L CB 0.353 42.439 42.059 0.045 0.000 1.164 14 L HN 1.022 nan 8.230 nan 0.000 0.482 15 A N 5.565 128.417 122.820 0.054 0.000 2.380 15 A HA 0.860 5.180 4.320 -0.000 0.000 0.315 15 A C -1.051 176.717 177.584 0.307 0.000 1.101 15 A CA -0.490 51.616 52.037 0.114 0.000 0.771 15 A CB 1.043 19.973 19.000 -0.118 0.000 1.287 15 A HN 0.786 nan 8.150 nan 0.000 0.436 16 F N -0.712 119.406 119.950 0.280 0.000 2.662 16 F HA 0.761 5.288 4.527 -0.001 0.000 0.312 16 F C -1.072 174.913 175.800 0.308 0.000 1.113 16 F CA -1.694 56.508 58.000 0.337 0.000 0.951 16 F CB 1.029 40.115 39.000 0.143 0.000 1.344 16 F HN 0.747 nan 8.300 nan 0.000 0.462 17 C N 2.509 121.841 119.300 0.053 0.000 2.599 17 C HA 0.467 4.926 4.460 -0.000 0.000 0.354 17 C C -1.466 173.568 174.990 0.073 0.000 1.092 17 C CA -0.541 58.360 59.018 -0.195 0.000 1.280 17 C CB 0.443 27.957 27.740 -0.376 0.000 1.829 17 C HN 0.821 nan 8.230 nan 0.000 0.454 18 D N 4.464 124.939 120.400 0.125 0.000 2.422 18 D HA 0.144 4.784 4.640 -0.000 0.000 0.227 18 D C 1.015 177.352 176.300 0.063 0.000 1.190 18 D CA 0.149 54.245 54.000 0.161 0.000 0.905 18 D CB 1.173 42.096 40.800 0.206 0.000 1.034 18 D HN 0.632 nan 8.370 nan 0.000 0.507 19 K N 0.262 120.692 120.400 0.049 0.000 2.217 19 K HA 0.026 4.346 4.320 -0.000 0.000 0.202 19 K C 0.384 177.006 176.600 0.036 0.000 1.051 19 K CA 0.668 56.967 56.287 0.021 0.000 0.952 19 K CB 0.652 33.163 32.500 0.018 0.000 0.736 19 K HN 0.151 nan 8.250 nan 0.000 0.453 20 V N 1.739 121.688 119.914 0.058 0.000 2.610 20 V HA 0.130 4.250 4.120 -0.000 0.000 0.298 20 V C -0.461 175.675 176.094 0.071 0.000 1.067 20 V CA -0.952 61.386 62.300 0.062 0.000 0.894 20 V CB 1.944 33.809 31.823 0.069 0.000 1.015 20 V HN -0.204 nan 8.190 nan 0.000 0.432 21 V N 3.743 123.698 119.914 0.067 0.000 2.614 21 V HA 0.468 4.588 4.120 -0.000 0.000 0.291 21 V C 1.321 177.447 176.094 0.054 0.000 1.049 21 V CA 0.371 62.709 62.300 0.063 0.000 1.038 21 V CB 1.381 33.240 31.823 0.060 0.000 0.980 21 V HN 0.997 nan 8.190 nan 0.000 0.481 22 G N 2.983 111.788 108.800 0.009 0.000 2.614 22 G HA2 0.095 4.055 3.960 -0.000 0.000 0.239 22 G HA3 0.095 4.055 3.960 -0.000 0.000 0.239 22 G C 0.188 175.049 174.900 -0.066 0.000 1.240 22 G CA 0.191 45.234 45.100 -0.096 0.000 0.842 22 G HN 0.988 nan 8.290 nan 0.000 0.584 23 Y N -0.620 119.669 120.300 -0.018 0.000 2.458 23 Y HA 0.462 5.012 4.550 -0.000 0.000 0.254 23 Y C 1.267 177.152 175.900 -0.026 0.000 1.120 23 Y CA -0.420 57.670 58.100 -0.017 0.000 1.282 23 Y CB -0.260 38.188 38.460 -0.019 0.000 1.109 23 Y HN 0.565 nan 8.280 nan 0.000 0.526 24 G N 0.885 109.416 108.800 -0.449 0.000 2.736 24 G HA2 0.524 4.483 3.960 -0.000 0.000 0.229 24 G HA3 0.524 4.483 3.960 -0.000 0.000 0.229 24 G C -2.736 172.075 174.900 -0.150 0.000 1.380 24 G CA -1.929 43.021 45.100 -0.250 0.000 1.040 24 G HN -0.033 nan 8.290 nan 0.000 0.568 25 P HA 0.196 nan 4.420 nan 0.000 0.274 25 P C -0.170 177.121 177.300 -0.015 0.000 1.231 25 P CA -0.318 62.752 63.100 -0.049 0.000 0.790 25 P CB 0.655 32.334 31.700 -0.035 0.000 0.951 26 E N 1.251 121.457 120.200 0.010 0.000 2.392 26 E HA 0.441 4.791 4.350 -0.000 0.000 0.259 26 E C -0.392 176.251 176.600 0.072 0.000 1.108 26 E CA -1.010 55.414 56.400 0.039 0.000 0.916 26 E CB 0.448 30.146 29.700 -0.003 0.000 0.989 26 E HN 0.368 nan 8.360 nan 0.000 0.432 27 A N 1.550 124.408 122.820 0.063 0.000 2.425 27 A HA 0.378 4.698 4.320 -0.000 0.000 0.242 27 A C 0.168 177.725 177.584 -0.044 0.000 1.077 27 A CA -0.259 51.769 52.037 -0.014 0.000 0.781 27 A CB 0.322 19.157 19.000 -0.274 0.000 1.020 27 A HN 0.715 nan 8.150 nan 0.000 0.494 28 V N -0.181 119.705 119.914 -0.047 0.000 2.656 28 V HA 0.585 4.705 4.120 -0.000 0.000 0.307 28 V C -0.079 175.979 176.094 -0.061 0.000 1.051 28 V CA -1.181 61.092 62.300 -0.045 0.000 0.893 28 V CB 1.339 33.147 31.823 -0.026 0.000 0.999 28 V HN 1.008 nan 8.190 nan 0.000 0.426 29 K N 2.465 122.833 120.400 -0.053 0.000 2.489 29 K HA 0.394 4.714 4.320 -0.000 0.000 0.278 29 K C 1.275 177.848 176.600 -0.044 0.000 1.000 29 K CA 1.319 57.577 56.287 -0.049 0.000 1.012 29 K CB 0.194 32.672 32.500 -0.037 0.000 0.903 29 K HN 1.911 nan 8.250 nan 0.000 0.485 30 G N 2.284 111.057 108.800 -0.045 0.000 2.225 30 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.254 30 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.254 30 G C 0.047 174.916 174.900 -0.052 0.000 0.988 30 G CA 0.472 45.549 45.100 -0.039 0.000 0.625 30 G HN 0.692 nan 8.290 nan 0.000 0.527 31 Q N 0.220 119.978 119.800 -0.070 0.000 2.314 31 Q HA 0.561 4.900 4.340 -0.000 0.000 0.258 31 Q C 0.070 175.994 176.000 -0.128 0.000 0.954 31 Q CA -0.756 55.000 55.803 -0.078 0.000 0.890 31 Q CB 0.676 29.376 28.738 -0.063 0.000 1.210 31 Q HN 0.445 nan 8.270 nan 0.000 0.410 32 L N 6.765 127.925 121.223 -0.105 0.000 2.313 32 L HA 0.389 4.729 4.340 -0.000 0.000 0.282 32 L C -0.715 176.060 176.870 -0.158 0.000 1.092 32 L CA 0.226 54.983 54.840 -0.138 0.000 0.831 32 L CB 0.397 42.414 42.059 -0.069 0.000 1.159 32 L HN 0.616 nan 8.230 nan 0.000 0.442 33 I N 1.277 121.666 120.570 -0.301 0.000 3.108 33 I HA 0.612 4.782 4.170 -0.000 0.000 0.312 33 I C -0.947 175.073 176.117 -0.163 0.000 1.095 33 I CA -1.128 60.056 61.300 -0.193 0.000 1.000 33 I CB 2.070 39.958 38.000 -0.187 0.000 1.229 33 I HN 0.417 nan 8.210 nan 0.000 0.454 34 K N 2.241 122.654 120.400 0.020 0.000 2.244 34 K HA 0.823 5.143 4.320 -0.000 0.000 0.260 34 K C -1.142 175.564 176.600 0.177 0.000 0.951 34 K CA -0.734 55.600 56.287 0.078 0.000 0.826 34 K CB 2.149 34.674 32.500 0.042 0.000 1.108 34 K HN 0.830 nan 8.250 nan 0.000 0.433 35 A N 2.779 125.739 122.820 0.233 0.000 2.486 35 A HA 0.466 4.786 4.320 -0.000 0.000 0.300 35 A C -1.471 176.238 177.584 0.209 0.000 1.048 35 A CA -0.759 51.447 52.037 0.282 0.000 0.696 35 A CB 0.975 20.211 19.000 0.393 0.000 1.278 35 A HN 0.680 nan 8.150 nan 0.000 0.405 36 H N 0.436 119.649 119.070 0.239 0.000 2.502 36 H HA 0.695 5.251 4.556 -0.001 0.000 0.338 36 H C -1.189 174.310 175.328 0.285 0.000 1.155 36 H CA 0.479 56.577 56.048 0.084 0.000 1.237 36 H CB 1.717 31.428 29.762 -0.084 0.000 1.534 36 H HN 0.771 nan 8.280 nan 0.000 0.523 37 Y N -1.403 119.046 120.300 0.248 0.000 2.677 37 Y HA 0.519 5.069 4.550 -0.000 0.000 0.334 37 Y C -2.099 174.018 175.900 0.361 0.000 1.196 37 Y CA -1.020 57.289 58.100 0.348 0.000 1.059 37 Y CB 0.492 39.239 38.460 0.478 0.000 1.315 37 Y HN 0.212 nan 8.280 nan 0.000 0.455 38 V N 1.686 121.854 119.914 0.424 0.000 2.577 38 V HA 0.820 4.940 4.120 -0.000 0.000 0.303 38 V C -0.108 176.086 176.094 0.167 0.000 1.042 38 V CA -0.292 62.123 62.300 0.192 0.000 0.872 38 V CB 1.731 33.631 31.823 0.127 0.000 0.998 38 V HN 1.214 nan 8.190 nan 0.000 0.423 39 G N 3.798 112.472 108.800 -0.210 0.000 2.417 39 G HA2 0.737 4.697 3.960 -0.000 0.000 0.320 39 G HA3 0.737 4.697 3.960 -0.000 0.000 0.320 39 G C -0.897 173.270 174.900 -1.221 0.000 1.204 39 G CA -0.574 43.916 45.100 -1.017 0.000 0.923 39 G HN 0.621 nan 8.290 nan 0.000 0.466 40 K N 1.893 121.920 120.400 -0.621 0.000 2.385 40 K HA 0.531 4.850 4.320 -0.000 0.000 0.248 40 K C -0.443 176.245 176.600 0.147 0.000 0.955 40 K CA -0.805 55.370 56.287 -0.186 0.000 0.816 40 K CB 2.750 35.206 32.500 -0.074 0.000 1.250 40 K HN 0.290 nan 8.250 nan 0.000 0.434 41 L N 1.555 122.914 121.223 0.226 0.000 2.454 41 L HA 0.171 4.511 4.340 -0.000 0.000 0.256 41 L C 1.426 178.353 176.870 0.095 0.000 1.136 41 L CA -0.456 54.489 54.840 0.174 0.000 0.804 41 L CB 0.548 42.689 42.059 0.136 0.000 1.181 41 L HN 0.654 nan 8.230 nan 0.000 0.469 42 E N 1.199 121.442 120.200 0.071 0.000 2.463 42 E HA -0.149 4.201 4.350 -0.000 0.000 0.201 42 E C 0.908 177.537 176.600 0.049 0.000 1.045 42 E CA 0.533 56.967 56.400 0.056 0.000 0.872 42 E CB -0.196 29.529 29.700 0.042 0.000 0.797 42 E HN 0.557 nan 8.360 nan 0.000 0.538 43 N N -0.776 117.952 118.700 0.047 0.000 2.280 43 N HA 0.017 4.756 4.740 -0.000 0.000 0.192 43 N C 1.189 176.721 175.510 0.036 0.000 1.109 43 N CA 0.784 53.857 53.050 0.038 0.000 0.855 43 N CB 0.638 39.144 38.487 0.033 0.000 0.974 43 N HN 0.084 nan 8.380 nan 0.000 0.482 44 G N 0.496 109.321 108.800 0.042 0.000 2.175 44 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.244 44 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.244 44 G C -0.154 174.761 174.900 0.025 0.000 0.982 44 G CA 0.202 45.321 45.100 0.031 0.000 0.641 44 G HN 0.626 nan 8.290 nan 0.000 0.527 45 K N 1.229 121.655 120.400 0.043 0.000 2.349 45 K HA 0.486 4.806 4.320 -0.000 0.000 0.288 45 K C 0.464 177.091 176.600 0.045 0.000 1.058 45 K CA -0.498 55.817 56.287 0.047 0.000 0.953 45 K CB 0.688 33.228 32.500 0.066 0.000 0.997 45 K HN 0.025 nan 8.250 nan 0.000 0.477 46 V N 7.396 127.306 119.914 -0.005 0.000 2.470 46 V HA 0.020 4.140 4.120 -0.000 0.000 0.276 46 V C 0.656 176.732 176.094 -0.030 0.000 1.040 46 V CA -0.120 62.123 62.300 -0.094 0.000 1.008 46 V CB -0.000 31.771 31.823 -0.086 0.000 0.990 46 V HN 0.823 nan 8.190 nan 0.000 0.477 47 F N 1.276 121.227 119.950 0.001 0.000 2.731 47 F HA 0.588 5.114 4.527 -0.000 0.000 0.298 47 F C 0.328 176.155 175.800 0.043 0.000 1.106 47 F CA -0.454 57.550 58.000 0.007 0.000 1.329 47 F CB 0.274 39.265 39.000 -0.016 0.000 1.100 47 F HN 0.502 nan 8.300 nan 0.000 0.592 48 D N -0.139 120.150 120.400 -0.186 0.000 2.720 48 D HA 0.423 5.063 4.640 -0.000 0.000 0.239 48 D C -1.520 174.742 176.300 -0.062 0.000 1.218 48 D CA -0.103 53.919 54.000 0.038 0.000 0.748 48 D CB 1.759 42.773 40.800 0.356 0.000 1.387 48 D HN 0.214 nan 8.370 nan 0.000 0.438 49 S N 0.422 116.057 115.700 -0.109 0.000 2.543 49 S HA 0.454 4.924 4.470 -0.000 0.000 0.274 49 S C 0.772 175.064 174.600 -0.514 0.000 1.149 49 S CA 0.126 58.095 58.200 -0.386 0.000 0.866 49 S CB 1.059 64.207 63.200 -0.086 0.000 1.111 49 S HN 0.619 nan 8.310 nan 0.000 0.457 50 S N 1.276 116.411 115.700 -0.940 0.000 2.382 50 S HA -0.146 4.324 4.470 -0.000 0.000 0.228 50 S C 1.435 175.863 174.600 -0.286 0.000 1.027 50 S CA 1.201 59.081 58.200 -0.533 0.000 0.991 50 S CB -1.243 61.690 63.200 -0.445 0.000 0.823 50 S HN 0.772 nan 8.310 nan 0.000 0.469 51 Y N 2.759 123.034 120.300 -0.042 0.000 2.165 51 Y HA -0.093 4.456 4.550 -0.001 0.000 0.286 51 Y C 2.748 178.636 175.900 -0.020 0.000 1.155 51 Y CA 1.167 59.257 58.100 -0.017 0.000 1.164 51 Y CB -1.068 37.355 38.460 -0.060 0.000 0.978 51 Y HN 0.380 nan 8.280 nan 0.000 0.513 52 N N 0.529 119.279 118.700 0.084 0.000 2.309 52 N HA -0.130 4.610 4.740 -0.000 0.000 0.182 52 N C 1.289 176.819 175.510 0.034 0.000 1.018 52 N CA 0.939 54.019 53.050 0.051 0.000 0.876 52 N CB -0.060 38.445 38.487 0.029 0.000 0.972 52 N HN 0.230 nan 8.380 nan 0.000 0.434 53 R N -0.975 119.532 120.500 0.012 0.000 2.310 53 R HA 0.238 4.578 4.340 -0.000 0.000 0.202 53 R C 1.048 177.365 176.300 0.028 0.000 0.933 53 R CA 0.545 56.657 56.100 0.020 0.000 1.054 53 R CB 0.047 30.358 30.300 0.018 0.000 0.985 53 R HN 0.227 nan 8.270 nan 0.000 0.489 54 G N 2.321 111.145 108.800 0.040 0.000 2.168 54 G HA2 -0.367 3.592 3.960 -0.000 0.000 0.257 54 G HA3 -0.367 3.592 3.960 -0.000 0.000 0.257 54 G C -0.163 174.776 174.900 0.065 0.000 0.997 54 G CA 1.194 46.330 45.100 0.060 0.000 0.708 54 G HN 0.486 nan 8.290 nan 0.000 0.520 55 K N -2.017 118.410 120.400 0.046 0.000 2.597 55 K HA 0.630 4.950 4.320 -0.000 0.000 0.282 55 K C -3.538 173.009 176.600 -0.088 0.000 0.975 55 K CA -2.097 54.208 56.287 0.030 0.000 0.867 55 K CB 1.341 33.855 32.500 0.023 0.000 1.465 55 K HN -0.039 nan 8.250 nan 0.000 0.417 56 P HA 0.099 nan 4.420 nan 0.000 0.274 56 P C -1.087 176.170 177.300 -0.070 0.000 1.246 56 P CA -0.691 62.113 63.100 -0.492 0.000 0.795 56 P CB 0.396 31.806 31.700 -0.484 0.000 1.006 57 L N 1.796 123.085 121.223 0.111 0.000 2.257 57 L HA 0.443 4.782 4.340 -0.000 0.000 0.290 57 L C -0.095 176.993 176.870 0.362 0.000 1.044 57 L CA 0.144 55.138 54.840 0.256 0.000 0.810 57 L CB 0.225 42.477 42.059 0.322 0.000 1.193 57 L HN 0.363 nan 8.230 nan 0.000 0.425 58 T N 3.480 118.194 114.554 0.266 0.000 2.771 58 T HA 0.742 5.092 4.350 -0.000 0.000 0.281 58 T C -0.527 174.359 174.700 0.309 0.000 0.982 58 T CA -0.431 61.800 62.100 0.218 0.000 0.978 58 T CB 0.450 69.366 68.868 0.080 0.000 0.930 58 T HN 0.521 nan 8.240 nan 0.000 0.447 59 F N 0.053 120.021 119.950 0.030 0.000 2.741 59 F HA 0.695 5.222 4.527 -0.000 0.000 0.313 59 F C -0.744 175.062 175.800 0.010 0.000 1.153 59 F CA -1.749 56.259 58.000 0.012 0.000 0.931 59 F CB 1.429 40.431 39.000 0.003 0.000 1.335 59 F HN 0.630 nan 8.300 nan 0.000 0.460 60 R N 1.940 122.451 120.500 0.018 0.000 2.221 60 R HA 0.593 4.933 4.340 -0.000 0.000 0.327 60 R C -1.039 175.252 176.300 -0.015 0.000 1.033 60 R CA -0.727 55.329 56.100 -0.073 0.000 0.887 60 R CB 0.984 31.285 30.300 0.003 0.000 1.057 60 R HN 0.734 nan 8.270 nan 0.000 0.455 61 I N 3.078 123.557 120.570 -0.153 0.000 2.532 61 I HA 0.329 4.499 4.170 -0.000 0.000 0.292 61 I C 0.977 177.089 176.117 -0.008 0.000 1.014 61 I CA 0.813 62.092 61.300 -0.036 0.000 1.340 61 I CB 1.580 39.477 38.000 -0.171 0.000 1.422 61 I HN 0.888 nan 8.210 nan 0.000 0.528 62 G N 4.286 113.103 108.800 0.028 0.000 2.155 62 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.257 62 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.257 62 G C 0.425 175.327 174.900 0.003 0.000 0.983 62 G CA 0.594 45.695 45.100 0.002 0.000 0.676 62 G HN 1.565 nan 8.290 nan 0.000 0.528 63 V N -3.735 116.191 119.914 0.019 0.000 3.253 63 V HA 0.696 4.815 4.120 -0.000 0.000 0.320 63 V C 1.527 177.627 176.094 0.009 0.000 1.442 63 V CA 0.915 63.221 62.300 0.010 0.000 1.097 63 V CB 0.098 31.927 31.823 0.009 0.000 1.008 63 V HN 2.135 nan 8.190 nan 0.000 0.463 64 G N 0.794 109.600 108.800 0.009 0.000 2.137 64 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.237 64 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.237 64 G C 0.489 175.380 174.900 -0.016 0.000 1.002 64 G CA 0.638 45.731 45.100 -0.011 0.000 0.702 64 G HN 0.605 nan 8.290 nan 0.000 0.515 65 E N -0.870 119.338 120.200 0.013 0.000 2.371 65 E HA 0.307 4.657 4.350 -0.000 0.000 0.194 65 E C 1.368 177.914 176.600 -0.090 0.000 1.012 65 E CA 1.029 57.431 56.400 0.004 0.000 0.860 65 E CB 0.228 29.984 29.700 0.093 0.000 0.811 65 E HN 0.899 nan 8.360 nan 0.000 0.502 66 V N -1.373 118.463 119.914 -0.130 0.000 3.158 66 V HA 0.404 4.523 4.120 -0.000 0.000 0.311 66 V C 0.336 176.272 176.094 -0.263 0.000 1.181 66 V CA -1.436 60.671 62.300 -0.322 0.000 1.054 66 V CB 1.141 32.659 31.823 -0.508 0.000 1.085 66 V HN 0.107 nan 8.190 nan 0.000 0.446 67 I N -1.047 119.284 120.570 -0.397 0.000 2.948 67 I HA 0.211 4.381 4.170 -0.000 0.000 0.290 67 I C 1.411 177.433 176.117 -0.159 0.000 1.226 67 I CA -0.115 60.984 61.300 -0.335 0.000 1.413 67 I CB 0.055 37.755 38.000 -0.500 0.000 1.352 67 I HN 0.711 nan 8.210 nan 0.000 0.597 68 K N 3.782 124.108 120.400 -0.124 0.000 2.113 68 K HA -0.136 4.184 4.320 -0.000 0.000 0.208 68 K C 2.014 178.605 176.600 -0.015 0.000 1.047 68 K CA 1.766 58.019 56.287 -0.057 0.000 0.928 68 K CB -0.563 31.902 32.500 -0.058 0.000 0.716 68 K HN 0.997 nan 8.250 nan 0.000 0.446 69 G N 0.307 109.103 108.800 -0.006 0.000 2.462 69 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.220 69 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.220 69 G C 0.888 175.843 174.900 0.092 0.000 1.121 69 G CA 0.505 45.634 45.100 0.050 0.000 0.758 69 G HN 0.290 nan 8.290 nan 0.000 0.559 70 W N 0.882 122.056 121.300 -0.209 0.000 2.441 70 W HA 0.168 4.828 4.660 -0.000 0.000 0.302 70 W C 2.193 178.628 176.519 -0.140 0.000 1.191 70 W CA 0.811 58.015 57.345 -0.236 0.000 1.327 70 W CB -0.252 28.988 29.460 -0.366 0.000 1.128 70 W HN 0.102 nan 8.180 nan 0.000 0.522 71 D N -0.435 120.035 120.400 0.115 0.000 2.104 71 D HA -0.196 4.444 4.640 -0.000 0.000 0.194 71 D C 1.973 178.261 176.300 -0.021 0.000 0.994 71 D CA 1.611 55.639 54.000 0.047 0.000 0.830 71 D CB -0.493 40.324 40.800 0.028 0.000 0.959 71 D HN 0.283 nan 8.370 nan 0.000 0.452 72 Q N -0.436 119.348 119.800 -0.026 0.000 2.123 72 Q HA 0.019 4.358 4.340 -0.000 0.000 0.199 72 Q C 2.192 178.138 176.000 -0.091 0.000 0.966 72 Q CA 1.183 56.954 55.803 -0.052 0.000 0.845 72 Q CB -0.125 28.593 28.738 -0.034 0.000 0.907 72 Q HN 0.253 nan 8.270 nan 0.000 0.439 73 G N 0.038 108.784 108.800 -0.091 0.000 2.534 73 G HA2 -0.100 3.859 3.960 -0.000 0.000 0.217 73 G HA3 -0.100 3.859 3.960 -0.000 0.000 0.217 73 G C 1.255 176.029 174.900 -0.209 0.000 1.128 73 G CA 0.369 45.387 45.100 -0.136 0.000 0.784 73 G HN 0.198 nan 8.290 nan 0.000 0.542 74 I N -0.811 119.630 120.570 -0.215 0.000 3.300 74 I HA 0.202 4.372 4.170 -0.000 0.000 0.279 74 I C 2.274 178.248 176.117 -0.239 0.000 1.172 74 I CA 0.149 61.287 61.300 -0.270 0.000 1.431 74 I CB 0.141 37.953 38.000 -0.314 0.000 1.240 74 I HN 0.023 nan 8.210 nan 0.000 0.453 75 L N 0.620 121.737 121.223 -0.177 0.000 2.270 75 L HA 0.214 4.553 4.340 -0.000 0.000 0.210 75 L C 0.940 177.730 176.870 -0.133 0.000 1.104 75 L CA 0.532 55.285 54.840 -0.145 0.000 0.804 75 L CB -0.377 41.620 42.059 -0.102 0.000 0.937 75 L HN 0.446 nan 8.230 nan 0.000 0.450 76 G N -0.671 108.041 108.800 -0.146 0.000 2.612 76 G HA2 0.004 3.963 3.960 -0.000 0.000 0.686 76 G HA3 0.004 3.963 3.960 -0.000 0.000 0.686 76 G C -0.695 174.143 174.900 -0.104 0.000 1.274 76 G CA -0.278 44.731 45.100 -0.152 0.000 0.849 76 G HN 0.241 nan 8.290 nan 0.000 0.595 77 S N -0.976 114.667 115.700 -0.095 0.000 2.683 77 S HA 0.546 5.016 4.470 -0.000 0.000 0.269 77 S C -1.367 173.207 174.600 -0.043 0.000 1.165 77 S CA 0.260 58.425 58.200 -0.057 0.000 0.840 77 S CB 1.184 64.356 63.200 -0.046 0.000 1.169 77 S HN 1.050 nan 8.310 nan 0.000 0.490 78 D N 1.078 121.465 120.400 -0.022 0.000 2.520 78 D HA 0.436 5.075 4.640 -0.000 0.000 0.243 78 D C 1.311 177.614 176.300 0.006 0.000 1.160 78 D CA 2.423 56.419 54.000 -0.007 0.000 0.877 78 D CB 0.250 41.051 40.800 0.000 0.000 1.150 78 D HN 1.163 nan 8.370 nan 0.000 0.494 79 G N 2.442 111.252 108.800 0.017 0.000 2.184 79 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.264 79 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.264 79 G C 0.380 175.316 174.900 0.060 0.000 0.975 79 G CA 0.055 45.190 45.100 0.057 0.000 0.642 79 G HN 0.535 nan 8.290 nan 0.000 0.536 80 I N 1.514 122.052 120.570 -0.052 0.000 2.468 80 I HA 0.327 4.497 4.170 -0.000 0.000 0.284 80 I C -2.499 173.445 176.117 -0.289 0.000 1.038 80 I CA -2.378 58.772 61.300 -0.251 0.000 1.083 80 I CB 2.502 40.352 38.000 -0.249 0.000 1.223 80 I HN -0.164 nan 8.210 nan 0.000 0.443 81 P HA 0.241 nan 4.420 nan 0.000 0.274 81 P C -2.474 174.667 177.300 -0.266 0.000 1.231 81 P CA -1.318 61.644 63.100 -0.231 0.000 0.790 81 P CB -0.047 31.559 31.700 -0.155 0.000 0.951 82 P HA 0.144 nan 4.420 nan 0.000 0.274 82 P C -0.252 176.973 177.300 -0.124 0.000 1.237 82 P CA 0.070 63.080 63.100 -0.151 0.000 0.793 82 P CB 0.636 32.277 31.700 -0.099 0.000 0.977 83 M N 1.084 120.611 119.600 -0.121 0.000 2.241 83 M HA 0.257 4.737 4.480 -0.000 0.000 0.335 83 M C 0.247 176.599 176.300 0.086 0.000 1.122 83 M CA -0.219 55.064 55.300 -0.029 0.000 1.164 83 M CB 0.282 32.852 32.600 -0.050 0.000 1.459 83 M HN 0.201 nan 8.290 nan 0.000 0.461 84 L N 0.621 121.910 121.223 0.110 0.000 2.330 84 L HA 0.406 4.746 4.340 -0.000 0.000 0.271 84 L C 0.188 177.021 176.870 -0.061 0.000 1.013 84 L CA -0.970 53.901 54.840 0.052 0.000 0.816 84 L CB 1.807 43.842 42.059 -0.040 0.000 1.287 84 L HN 0.616 nan 8.230 nan 0.000 0.435 85 T N 1.605 115.952 114.554 -0.345 0.000 2.849 85 T HA 0.168 4.518 4.350 -0.000 0.000 0.289 85 T C 0.973 175.173 174.700 -0.834 0.000 1.010 85 T CA 1.423 63.013 62.100 -0.851 0.000 1.161 85 T CB 0.295 68.747 68.868 -0.693 0.000 0.989 85 T HN 1.049 nan 8.240 nan 0.000 0.523 86 G N 2.507 110.918 108.800 -0.649 0.000 2.141 86 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.242 86 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.242 86 G C 0.378 175.215 174.900 -0.105 0.000 0.982 86 G CA -0.209 44.670 45.100 -0.368 0.000 0.662 86 G HN 1.120 nan 8.290 nan 0.000 0.527 87 G N -0.611 108.148 108.800 -0.068 0.000 2.477 87 G HA2 0.599 4.559 3.960 -0.000 0.000 0.304 87 G HA3 0.599 4.559 3.960 -0.000 0.000 0.304 87 G C -0.343 174.613 174.900 0.093 0.000 1.175 87 G CA -0.026 45.097 45.100 0.040 0.000 0.907 87 G HN 0.503 nan 8.290 nan 0.000 0.509 88 K N 0.034 120.490 120.400 0.094 0.000 2.413 88 K HA 0.558 4.878 4.320 -0.000 0.000 0.257 88 K C -0.726 175.936 176.600 0.103 0.000 0.946 88 K CA -0.777 55.573 56.287 0.105 0.000 0.823 88 K CB 1.541 34.100 32.500 0.098 0.000 1.109 88 K HN 0.506 nan 8.250 nan 0.000 0.427 89 R N 1.854 122.418 120.500 0.107 0.000 2.686 89 R HA 0.382 4.721 4.340 -0.000 0.000 0.283 89 R C -1.420 174.971 176.300 0.152 0.000 0.978 89 R CA -0.389 55.789 56.100 0.129 0.000 0.897 89 R CB 2.192 32.560 30.300 0.114 0.000 1.192 89 R HN 0.536 nan 8.270 nan 0.000 0.457 90 T N 4.712 119.385 114.554 0.197 0.000 2.794 90 T HA 0.469 4.818 4.350 -0.000 0.000 0.280 90 T C -0.579 174.366 174.700 0.407 0.000 0.987 90 T CA -0.502 61.762 62.100 0.273 0.000 0.993 90 T CB 0.663 69.667 68.868 0.228 0.000 0.939 90 T HN 0.280 nan 8.240 nan 0.000 0.449 91 L N 2.913 124.359 121.223 0.373 0.000 2.346 91 L HA 0.645 4.984 4.340 -0.000 0.000 0.274 91 L C 0.154 177.159 176.870 0.226 0.000 1.007 91 L CA -1.024 54.004 54.840 0.312 0.000 0.818 91 L CB 2.117 44.297 42.059 0.201 0.000 1.284 91 L HN 0.442 nan 8.230 nan 0.000 0.424 92 R N 3.698 124.185 120.500 -0.021 0.000 2.360 92 R HA 0.629 4.969 4.340 -0.000 0.000 0.318 92 R C -1.445 174.829 176.300 -0.043 0.000 0.950 92 R CA -0.385 55.592 56.100 -0.206 0.000 0.837 92 R CB 0.873 30.706 30.300 -0.777 0.000 1.165 92 R HN 0.597 nan 8.270 nan 0.000 0.458 93 I N 6.708 127.321 120.570 0.073 0.000 2.382 93 I HA 0.379 4.548 4.170 -0.000 0.000 0.286 93 I C -2.193 173.957 176.117 0.054 0.000 1.002 93 I CA -2.741 58.616 61.300 0.094 0.000 1.135 93 I CB 2.060 40.185 38.000 0.209 0.000 1.288 93 I HN 0.420 nan 8.210 nan 0.000 0.448 94 P HA 0.142 nan 4.420 nan 0.000 0.272 94 P C -2.015 175.291 177.300 0.010 0.000 1.223 94 P CA -1.070 62.034 63.100 0.006 0.000 0.784 94 P CB 0.249 31.947 31.700 -0.004 0.000 0.923 95 P HA -0.233 nan 4.420 nan 0.000 0.216 95 P C 1.332 178.622 177.300 -0.015 0.000 1.154 95 P CA 1.496 64.600 63.100 0.005 0.000 0.865 95 P CB -0.131 31.575 31.700 0.009 0.000 0.789 96 E N -0.429 119.762 120.200 -0.014 0.000 2.267 96 E HA -0.142 4.208 4.350 -0.000 0.000 0.197 96 E C 1.111 177.687 176.600 -0.039 0.000 0.998 96 E CA 0.746 57.133 56.400 -0.022 0.000 0.830 96 E CB -0.418 29.273 29.700 -0.014 0.000 0.751 96 E HN 0.228 nan 8.360 nan 0.000 0.491 97 L N -0.594 120.605 121.223 -0.041 0.000 2.818 97 L HA 0.385 4.725 4.340 -0.000 0.000 0.243 97 L C 0.706 177.511 176.870 -0.107 0.000 1.185 97 L CA -0.143 54.663 54.840 -0.055 0.000 0.988 97 L CB 0.597 42.644 42.059 -0.021 0.000 1.292 97 L HN 0.119 nan 8.230 nan 0.000 0.519 98 A N -1.182 121.547 122.820 -0.151 0.000 2.677 98 A HA 0.337 4.657 4.320 -0.000 0.000 0.197 98 A C 0.142 177.424 177.584 -0.504 0.000 1.471 98 A CA -0.050 51.786 52.037 -0.334 0.000 1.527 98 A CB -0.087 18.834 19.000 -0.131 0.000 1.695 98 A HN 0.102 nan 8.150 nan 0.000 0.557 99 Y N 1.190 121.466 120.300 -0.041 0.000 2.485 99 Y HA 0.418 4.968 4.550 -0.000 0.000 0.260 99 Y C 1.763 177.633 175.900 -0.049 0.000 1.173 99 Y CA 0.075 58.139 58.100 -0.060 0.000 1.252 99 Y CB -0.213 38.191 38.460 -0.092 0.000 1.123 99 Y HN 0.959 nan 8.280 nan 0.000 0.524 100 G N 0.858 109.685 108.800 0.044 0.000 2.602 100 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.306 100 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.306 100 G C 0.747 175.664 174.900 0.029 0.000 1.301 100 G CA 0.729 45.844 45.100 0.025 0.000 0.974 100 G HN 0.327 nan 8.290 nan 0.000 0.547 101 D N 0.943 121.353 120.400 0.016 0.000 2.347 101 D HA -0.016 4.624 4.640 -0.000 0.000 0.215 101 D C 2.508 178.812 176.300 0.006 0.000 0.976 101 D CA 1.117 55.122 54.000 0.008 0.000 0.884 101 D CB -0.077 40.724 40.800 0.002 0.000 0.915 101 D HN 0.665 nan 8.370 nan 0.000 0.526 102 R N 0.923 121.433 120.500 0.016 0.000 2.062 102 R HA 0.146 4.486 4.340 -0.000 0.000 0.226 102 R C 1.234 177.527 176.300 -0.011 0.000 1.125 102 R CA 1.083 57.187 56.100 0.007 0.000 0.966 102 R CB -0.441 29.871 30.300 0.020 0.000 0.861 102 R HN 0.005 nan 8.270 nan 0.000 0.433 103 G N 0.576 109.380 108.800 0.008 0.000 2.698 103 G HA2 0.161 4.120 3.960 -0.000 0.000 0.225 103 G HA3 0.161 4.120 3.960 -0.000 0.000 0.225 103 G C -0.744 174.047 174.900 -0.182 0.000 1.345 103 G CA -0.364 44.700 45.100 -0.061 0.000 0.871 103 G HN 0.821 nan 8.290 nan 0.000 0.540 104 A N -1.631 120.977 122.820 -0.352 0.000 2.587 104 A HA 1.017 5.337 4.320 -0.000 0.000 0.293 104 A C 1.122 178.503 177.584 -0.338 0.000 1.087 104 A CA 1.146 52.883 52.037 -0.500 0.000 0.692 104 A CB 1.137 19.422 19.000 -1.192 0.000 1.291 104 A HN 3.011 nan 8.150 nan 0.000 0.407 105 G N -0.283 108.365 108.800 -0.253 0.000 2.333 105 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.296 105 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.296 105 G C 0.247 175.079 174.900 -0.113 0.000 1.059 105 G CA 0.191 45.199 45.100 -0.154 0.000 1.050 105 G HN 1.346 nan 8.290 nan 0.000 0.508 106 C N -0.240 118.999 119.300 -0.102 0.000 2.398 106 C HA 0.746 5.205 4.460 -0.000 0.000 0.364 106 C C 0.732 175.692 174.990 -0.050 0.000 1.219 106 C CA -0.580 58.394 59.018 -0.073 0.000 2.312 106 C CB 1.365 29.064 27.740 -0.069 0.000 2.428 106 C HN 0.564 nan 8.230 nan 0.000 0.564 107 K N 1.619 121.995 120.400 -0.040 0.000 2.664 107 K HA 0.503 4.823 4.320 -0.000 0.000 0.234 107 K C 0.570 177.154 176.600 -0.025 0.000 0.980 107 K CA 0.342 56.612 56.287 -0.028 0.000 0.996 107 K CB 1.191 33.677 32.500 -0.023 0.000 1.190 107 K HN 1.140 nan 8.250 nan 0.000 0.479 108 G N 1.730 110.515 108.800 -0.024 0.000 2.556 108 G HA2 -0.369 3.590 3.960 -0.000 0.000 0.283 108 G HA3 -0.369 3.590 3.960 -0.000 0.000 0.283 108 G C 0.730 175.616 174.900 -0.024 0.000 1.177 108 G CA 0.018 45.106 45.100 -0.020 0.000 0.978 108 G HN 0.663 nan 8.290 nan 0.000 0.554 109 G N -0.138 108.649 108.800 -0.021 0.000 2.985 109 G HA2 0.413 4.372 3.960 -0.000 0.000 0.209 109 G HA3 0.413 4.372 3.960 -0.000 0.000 0.209 109 G C 0.617 175.501 174.900 -0.027 0.000 1.165 109 G CA 1.402 46.488 45.100 -0.023 0.000 0.776 109 G HN 1.082 nan 8.290 nan 0.000 0.541 110 S N -0.050 115.634 115.700 -0.027 0.000 2.438 110 S HA 0.482 4.951 4.470 -0.000 0.000 0.293 110 S C -0.260 174.315 174.600 -0.041 0.000 1.141 110 S CA -0.528 57.654 58.200 -0.029 0.000 1.080 110 S CB 1.062 64.249 63.200 -0.022 0.000 0.978 110 S HN 0.273 nan 8.310 nan 0.000 0.479 111 C N 3.353 122.622 119.300 -0.052 0.000 2.507 111 C HA 0.404 4.863 4.460 -0.000 0.000 0.319 111 C C 1.647 176.587 174.990 -0.082 0.000 1.208 111 C CA -0.841 58.130 59.018 -0.078 0.000 1.619 111 C CB 0.781 28.460 27.740 -0.103 0.000 2.230 111 C HN 0.929 nan 8.230 nan 0.000 0.492 112 L N 2.256 123.423 121.223 -0.093 0.000 2.079 112 L HA 0.118 4.457 4.340 -0.000 0.000 0.210 112 L C 0.626 177.419 176.870 -0.129 0.000 1.081 112 L CA 2.038 56.835 54.840 -0.072 0.000 0.752 112 L CB -0.162 41.866 42.059 -0.052 0.000 0.896 112 L HN 0.655 nan 8.230 nan 0.000 0.433 113 I N 0.824 121.255 120.570 -0.232 0.000 2.371 113 I HA 0.263 4.433 4.170 -0.000 0.000 0.282 113 I C -2.142 173.865 176.117 -0.183 0.000 1.031 113 I CA -2.054 59.062 61.300 -0.306 0.000 1.180 113 I CB 0.959 38.647 38.000 -0.520 0.000 1.336 113 I HN -0.017 nan 8.210 nan 0.000 0.467 114 P HA 0.081 nan 4.420 nan 0.000 0.269 114 P C -2.432 174.836 177.300 -0.052 0.000 1.217 114 P CA -0.771 62.288 63.100 -0.068 0.000 0.783 114 P CB -0.123 31.552 31.700 -0.042 0.000 0.898 115 P HA 0.028 nan 4.420 nan 0.000 0.268 115 P C -0.057 177.239 177.300 -0.008 0.000 1.208 115 P CA 0.968 64.059 63.100 -0.016 0.000 0.777 115 P CB 0.018 31.709 31.700 -0.014 0.000 0.875 116 A N 1.087 123.909 122.820 0.004 0.000 2.832 116 A HA -0.190 4.130 4.320 -0.000 0.000 0.280 116 A C 0.504 178.091 177.584 0.005 0.000 1.464 116 A CA 0.840 52.880 52.037 0.005 0.000 0.804 116 A CB -2.545 16.456 19.000 0.001 0.000 1.020 116 A HN 0.394 nan 8.150 nan 0.000 0.563 117 S N -0.507 115.196 115.700 0.005 0.000 2.523 117 S HA 0.460 4.930 4.470 -0.000 0.000 0.275 117 S C 0.489 175.101 174.600 0.021 0.000 1.281 117 S CA -0.204 57.997 58.200 0.002 0.000 1.050 117 S CB 1.519 64.700 63.200 -0.031 0.000 0.937 117 S HN 0.724 nan 8.310 nan 0.000 0.492 118 V N 5.267 125.195 119.914 0.023 0.000 2.530 118 V HA 0.287 4.407 4.120 -0.000 0.000 0.282 118 V C 0.037 176.169 176.094 0.063 0.000 1.048 118 V CA -0.283 62.037 62.300 0.032 0.000 0.997 118 V CB 0.595 32.424 31.823 0.010 0.000 0.987 118 V HN 0.666 nan 8.190 nan 0.000 0.477 119 L N 6.061 127.352 121.223 0.114 0.000 2.325 119 L HA 0.605 4.945 4.340 -0.000 0.000 0.278 119 L C -0.613 176.357 176.870 0.167 0.000 1.023 119 L CA -0.546 54.396 54.840 0.171 0.000 0.811 119 L CB 1.663 43.908 42.059 0.310 0.000 1.249 119 L HN 0.394 nan 8.230 nan 0.000 0.431 120 L N 3.016 124.283 121.223 0.073 0.000 2.313 120 L HA 0.547 4.887 4.340 -0.000 0.000 0.283 120 L C -1.091 175.774 176.870 -0.008 0.000 1.013 120 L CA -0.223 54.678 54.840 0.102 0.000 0.816 120 L CB 1.541 43.661 42.059 0.102 0.000 1.236 120 L HN 0.378 nan 8.230 nan 0.000 0.419 121 F N 0.758 120.851 119.950 0.239 0.000 2.551 121 F HA 0.342 4.868 4.527 -0.001 0.000 0.316 121 F C -0.235 175.677 175.800 0.186 0.000 1.089 121 F CA -0.719 57.429 58.000 0.247 0.000 0.915 121 F CB 2.096 41.285 39.000 0.316 0.000 1.186 121 F HN 0.318 nan 8.300 nan 0.000 0.456 122 D N 3.218 123.850 120.400 0.387 0.000 2.414 122 D HA 0.500 5.140 4.640 -0.000 0.000 0.232 122 D C -0.766 175.708 176.300 0.290 0.000 1.070 122 D CA 0.052 54.214 54.000 0.269 0.000 0.839 122 D CB 0.945 41.869 40.800 0.207 0.000 1.079 122 D HN 0.257 nan 8.370 nan 0.000 0.521 123 I N 2.341 123.016 120.570 0.174 0.000 2.404 123 I HA 0.287 4.457 4.170 -0.000 0.000 0.293 123 I C 0.017 176.214 176.117 0.132 0.000 0.992 123 I CA -0.723 60.635 61.300 0.095 0.000 1.149 123 I CB 1.700 39.574 38.000 -0.211 0.000 1.315 123 I HN 0.134 nan 8.210 nan 0.000 0.446 124 E N 5.943 126.265 120.200 0.203 0.000 2.101 124 E HA 0.163 4.512 4.350 -0.000 0.000 0.260 124 E C -1.096 175.649 176.600 0.241 0.000 0.897 124 E CA -0.489 56.041 56.400 0.217 0.000 0.744 124 E CB 1.243 31.102 29.700 0.266 0.000 1.140 124 E HN 0.508 nan 8.360 nan 0.000 0.419 125 Y N 5.631 125.947 120.300 0.028 0.000 2.640 125 Y HA 0.018 4.568 4.550 -0.000 0.000 0.355 125 Y C 0.636 176.535 175.900 -0.001 0.000 1.088 125 Y CA -0.771 57.322 58.100 -0.011 0.000 1.443 125 Y CB 0.338 38.757 38.460 -0.067 0.000 1.224 125 Y HN 0.573 nan 8.280 nan 0.000 0.516 126 I N 4.785 125.415 120.570 0.099 0.000 2.353 126 I HA 0.038 4.208 4.170 -0.000 0.000 0.248 126 I C 1.390 177.361 176.117 -0.244 0.000 1.119 126 I CA 1.674 62.958 61.300 -0.028 0.000 1.417 126 I CB -1.296 36.752 38.000 0.080 0.000 1.078 126 I HN 0.834 nan 8.210 nan 0.000 0.421 127 G N 0.926 109.536 108.800 -0.316 0.000 2.340 127 G HA2 0.026 3.985 3.960 -0.000 0.000 0.282 127 G HA3 0.026 3.985 3.960 -0.000 0.000 0.282 127 G C -0.699 174.177 174.900 -0.040 0.000 1.312 127 G CA -0.485 44.389 45.100 -0.377 0.000 0.942 127 G HN 0.269 nan 8.290 nan 0.000 0.495 128 K N -0.111 120.270 120.400 -0.032 0.000 2.219 128 K HA 0.712 5.031 4.320 -0.000 0.000 0.258 128 K C 0.661 177.257 176.600 -0.008 0.000 1.008 128 K CA 0.221 56.511 56.287 0.006 0.000 0.928 128 K CB 1.218 33.715 32.500 -0.006 0.000 0.983 128 K HN 1.298 nan 8.250 nan 0.000 0.484 129 A N 0.000 122.810 122.820 -0.016 0.000 2.254 129 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 129 A CA 0.000 52.031 52.037 -0.011 0.000 0.836 129 A CB 0.000 18.988 19.000 -0.019 0.000 0.831 129 A HN 0.000 nan 8.150 nan 0.000 0.486