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 2is5_1_B DATA FIRST_RESID 2 DATA SEQUENCE SDKFNQFINR VLSHEGGYAX HXXXXGGETN WGITKRTAQA NGYNGSXRAX DATA SEQUENCE TREQAISIYR KAFWERYRAD QXPEAVAFQF FDACVNHGYG NAARXLQRAA DATA SEQUENCE GVPDDGVIGA VSLKAINSLP ENDLLLRFNA ERLVFYTKLX XXXXXGKGWV DATA SEQUENCE RRVAQNLIHA S 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.644 174.600 0.073 0.000 1.055 2 S CA 0.000 58.274 58.200 0.123 0.000 1.107 2 S CB 0.000 63.264 63.200 0.107 0.000 0.593 3 D N 1.739 122.174 120.400 0.058 0.000 2.123 3 D HA -0.067 4.573 4.640 0.001 0.000 0.200 3 D C 2.074 178.378 176.300 0.006 0.000 0.976 3 D CA 2.321 56.335 54.000 0.024 0.000 0.831 3 D CB -0.097 40.722 40.800 0.032 0.000 0.974 3 D HN 0.531 nan 8.370 nan 0.000 0.469 4 K N 0.569 121.003 120.400 0.057 0.000 2.103 4 K HA -0.175 4.145 4.320 0.001 0.000 0.207 4 K C 2.036 178.567 176.600 -0.115 0.000 1.048 4 K CA 1.461 57.792 56.287 0.074 0.000 0.930 4 K CB -1.453 31.185 32.500 0.229 0.000 0.716 4 K HN 0.332 nan 8.250 nan 0.000 0.444 5 F N 1.880 121.563 119.950 -0.445 0.000 2.206 5 F HA 0.004 4.532 4.527 0.001 0.000 0.298 5 F C 1.996 177.531 175.800 -0.443 0.000 1.090 5 F CA 1.173 58.593 58.000 -0.967 0.000 1.323 5 F CB -0.046 38.234 39.000 -1.200 0.000 1.028 5 F HN 0.263 nan 8.300 nan 0.000 0.492 6 N N 0.143 118.588 118.700 -0.426 0.000 2.244 6 N HA -0.175 4.565 4.740 0.001 0.000 0.183 6 N C 1.755 177.064 175.510 -0.337 0.000 1.016 6 N CA 1.227 54.024 53.050 -0.422 0.000 0.866 6 N CB -0.102 38.279 38.487 -0.176 0.000 0.980 6 N HN 0.527 nan 8.380 nan 0.000 0.430 7 Q N -0.303 119.371 119.800 -0.211 0.000 2.079 7 Q HA -0.111 4.229 4.340 0.001 0.000 0.200 7 Q C 1.783 177.715 176.000 -0.113 0.000 0.974 7 Q CA 1.059 56.793 55.803 -0.115 0.000 0.840 7 Q CB -0.155 28.567 28.738 -0.025 0.000 0.898 7 Q HN 0.320 nan 8.270 nan 0.000 0.430 8 F N 0.928 120.683 119.950 -0.324 0.000 2.075 8 F HA -0.251 4.276 4.527 0.000 0.000 0.297 8 F C 2.007 177.574 175.800 -0.389 0.000 1.113 8 F CA 1.192 59.006 58.000 -0.311 0.000 1.218 8 F CB -0.213 38.510 39.000 -0.463 0.000 0.984 8 F HN 0.017 nan 8.300 nan 0.000 0.472 9 I N 1.176 121.384 120.570 -0.603 0.000 2.361 9 I HA -0.291 3.879 4.170 0.001 0.000 0.251 9 I C 1.722 177.505 176.117 -0.557 0.000 1.133 9 I CA 1.732 62.590 61.300 -0.737 0.000 1.413 9 I CB -0.882 36.531 38.000 -0.979 0.000 1.073 9 I HN 0.206 nan 8.210 nan 0.000 0.424 10 N N -0.340 118.108 118.700 -0.419 0.000 2.459 10 N HA -0.054 4.686 4.740 0.001 0.000 0.181 10 N C 1.600 176.972 175.510 -0.231 0.000 1.046 10 N CA 0.395 53.280 53.050 -0.275 0.000 0.904 10 N CB -0.021 38.362 38.487 -0.174 0.000 0.964 10 N HN 0.268 nan 8.380 nan 0.000 0.444 11 R N -0.098 120.233 120.500 -0.281 0.000 2.276 11 R HA 0.048 4.388 4.340 0.001 0.000 0.196 11 R C 1.287 177.356 176.300 -0.385 0.000 0.961 11 R CA 0.611 56.538 56.100 -0.287 0.000 1.024 11 R CB 0.433 30.580 30.300 -0.255 0.000 0.940 11 R HN 0.226 nan 8.270 nan 0.000 0.480 12 V N -3.169 116.476 119.914 -0.449 0.000 3.562 12 V HA 0.254 4.374 4.120 0.001 0.000 0.270 12 V C 0.095 176.004 176.094 -0.307 0.000 1.418 12 V CA -0.343 61.691 62.300 -0.442 0.000 1.033 12 V CB 0.293 31.686 31.823 -0.717 0.000 0.820 12 V HN -0.048 nan 8.190 nan 0.000 0.441 13 L N 2.107 123.138 121.223 -0.320 0.000 2.272 13 L HA 0.704 5.044 4.340 0.001 0.000 0.289 13 L C 0.478 177.283 176.870 -0.109 0.000 1.032 13 L CA 0.043 54.787 54.840 -0.160 0.000 0.810 13 L CB 1.366 43.312 42.059 -0.188 0.000 1.205 13 L HN 0.299 nan 8.230 nan 0.000 0.422 14 S N 3.423 119.137 115.700 0.023 0.000 2.569 14 S HA 0.020 4.491 4.470 0.001 0.000 0.274 14 S C 1.000 175.672 174.600 0.120 0.000 1.353 14 S CA 0.143 58.393 58.200 0.084 0.000 1.023 14 S CB 0.229 63.487 63.200 0.097 0.000 0.876 14 S HN 0.767 nan 8.310 nan 0.000 0.540 15 H N 1.195 120.382 119.070 0.196 0.000 2.551 15 H HA 0.290 4.846 4.556 0.001 0.000 0.271 15 H C -0.077 175.419 175.328 0.281 0.000 0.984 15 H CA 0.166 56.384 56.048 0.284 0.000 1.164 15 H CB 0.341 30.186 29.762 0.138 0.000 1.437 15 H HN 0.606 nan 8.280 nan 0.000 0.550 16 E N 0.045 120.358 120.200 0.188 0.000 2.183 16 E HA 0.209 4.560 4.350 0.001 0.000 0.271 16 E C 0.640 176.980 176.600 -0.433 0.000 0.919 16 E CA -0.564 55.795 56.400 -0.067 0.000 0.781 16 E CB 2.129 31.812 29.700 -0.029 0.000 1.140 16 E HN 0.234 nan 8.360 nan 0.000 0.402 17 G N 1.765 110.069 108.800 -0.826 0.000 2.403 17 G HA2 -0.069 3.892 3.960 0.001 0.000 0.216 17 G HA3 -0.069 3.892 3.960 0.001 0.000 0.216 17 G C 1.055 175.572 174.900 -0.638 0.000 1.154 17 G CA 0.413 44.677 45.100 -1.394 0.000 0.784 17 G HN 0.810 nan 8.290 nan 0.000 0.538 18 G N -0.955 107.650 108.800 -0.324 0.000 2.273 18 G HA2 -0.326 3.635 3.960 0.001 0.000 0.280 18 G HA3 -0.326 3.635 3.960 0.001 0.000 0.280 18 G C 0.187 175.013 174.900 -0.123 0.000 1.047 18 G CA 0.300 45.301 45.100 -0.164 0.000 0.869 18 G HN 0.934 nan 8.290 nan 0.000 0.502 19 Y N 0.693 120.853 120.300 -0.232 0.000 2.745 19 Y HA 0.392 4.942 4.550 0.001 0.000 0.335 19 Y C 0.557 176.392 175.900 -0.108 0.000 1.212 19 Y CA 0.517 58.523 58.100 -0.158 0.000 1.535 19 Y CB 0.088 38.460 38.460 -0.146 0.000 1.220 19 Y HN 0.741 nan 8.280 nan 0.000 0.531 28 G N 0.339 109.135 108.800 -0.007 0.000 3.088 28 G HA2 0.294 4.254 3.960 0.001 0.000 0.217 28 G HA3 0.294 4.254 3.960 0.001 0.000 0.217 28 G C 0.351 175.258 174.900 0.012 0.000 1.159 28 G CA 0.327 45.406 45.100 -0.036 0.000 0.760 28 G HN 0.392 nan 8.290 nan 0.000 0.550 29 E N 1.360 121.586 120.200 0.045 0.000 2.694 29 E HA 0.091 4.441 4.350 0.001 0.000 0.250 29 E C -0.534 176.084 176.600 0.031 0.000 0.963 29 E CA 0.488 56.910 56.400 0.036 0.000 0.949 29 E CB 0.253 30.001 29.700 0.081 0.000 0.911 29 E HN 0.069 nan 8.360 nan 0.000 0.500 30 T N 4.733 119.262 114.554 -0.042 0.000 2.876 30 T HA 0.420 4.770 4.350 0.001 0.000 0.289 30 T C -0.783 173.914 174.700 -0.004 0.000 1.014 30 T CA -0.877 61.223 62.100 0.001 0.000 0.986 30 T CB 1.341 70.218 68.868 0.015 0.000 1.021 30 T HN 0.364 nan 8.240 nan 0.000 0.458 31 N N 0.246 118.999 118.700 0.088 0.000 2.308 31 N HA 0.275 5.015 4.740 0.001 0.000 0.283 31 N C -1.277 174.327 175.510 0.158 0.000 1.105 31 N CA -0.916 52.174 53.050 0.067 0.000 0.840 31 N CB 1.109 39.710 38.487 0.191 0.000 1.633 31 N HN 0.878 nan 8.380 nan 0.000 0.476 32 W N 2.078 123.440 121.300 0.103 0.000 4.849 32 W HA -0.181 4.479 4.660 0.000 0.000 0.358 32 W C 1.342 177.988 176.519 0.212 0.000 1.331 32 W CA 0.726 58.156 57.345 0.140 0.000 0.844 32 W CB -1.709 27.831 29.460 0.133 0.000 2.434 32 W HN 0.967 nan 8.180 nan 0.000 1.458 33 G N -0.745 108.206 108.800 0.252 0.000 2.166 33 G HA2 -0.318 3.642 3.960 0.001 0.000 0.260 33 G HA3 -0.318 3.642 3.960 0.001 0.000 0.260 33 G C 0.012 175.027 174.900 0.191 0.000 0.986 33 G CA 0.148 45.375 45.100 0.211 0.000 0.683 33 G HN 0.471 nan 8.290 nan 0.000 0.527 34 I N 1.771 122.431 120.570 0.150 0.000 2.354 34 I HA 0.410 4.581 4.170 0.001 0.000 0.292 34 I C 1.125 177.280 176.117 0.064 0.000 0.989 34 I CA -0.375 60.959 61.300 0.057 0.000 1.188 34 I CB 1.727 39.690 38.000 -0.061 0.000 1.342 34 I HN 0.236 nan 8.210 nan 0.000 0.457 35 T N 1.472 116.065 114.554 0.066 0.000 2.828 35 T HA 0.173 4.524 4.350 0.001 0.000 0.290 35 T C 1.012 175.753 174.700 0.067 0.000 1.019 35 T CA -0.623 61.513 62.100 0.060 0.000 1.031 35 T CB 1.445 70.346 68.868 0.056 0.000 1.001 35 T HN 0.666 nan 8.240 nan 0.000 0.531 36 K N 0.471 120.919 120.400 0.079 0.000 2.103 36 K HA -0.152 4.169 4.320 0.001 0.000 0.207 36 K C 2.530 179.183 176.600 0.089 0.000 1.048 36 K CA 1.169 57.518 56.287 0.104 0.000 0.930 36 K CB -0.102 32.464 32.500 0.110 0.000 0.716 36 K HN 0.575 nan 8.250 nan 0.000 0.444 37 R N -0.372 120.168 120.500 0.067 0.000 2.083 37 R HA -0.119 4.221 4.340 0.001 0.000 0.237 37 R C 2.345 178.677 176.300 0.055 0.000 1.137 37 R CA 2.198 58.333 56.100 0.057 0.000 0.951 37 R CB -0.500 29.831 30.300 0.051 0.000 0.851 37 R HN 0.255 nan 8.270 nan 0.000 0.434 38 T N 0.689 115.276 114.554 0.056 0.000 2.708 38 T HA -0.132 4.218 4.350 0.001 0.000 0.266 38 T C 1.925 176.635 174.700 0.017 0.000 1.037 38 T CA 1.344 63.463 62.100 0.031 0.000 1.146 38 T CB -0.344 68.559 68.868 0.058 0.000 0.865 38 T HN 0.396 nan 8.240 nan 0.000 0.435 39 A N 1.649 124.492 122.820 0.039 0.000 1.873 39 A HA -0.248 4.072 4.320 0.001 0.000 0.218 39 A C 2.300 179.971 177.584 0.144 0.000 1.193 39 A CA 1.945 54.028 52.037 0.077 0.000 0.629 39 A CB -0.857 18.205 19.000 0.102 0.000 0.826 39 A HN 0.574 nan 8.150 nan 0.000 0.447 40 Q N -0.944 118.934 119.800 0.131 0.000 2.124 40 Q HA -0.076 4.265 4.340 0.001 0.000 0.202 40 Q C 2.323 178.356 176.000 0.055 0.000 0.977 40 Q CA 1.267 57.128 55.803 0.097 0.000 0.850 40 Q CB -0.386 28.398 28.738 0.076 0.000 0.901 40 Q HN 0.696 nan 8.270 nan 0.000 0.429 41 A N 0.971 123.813 122.820 0.037 0.000 2.125 41 A HA -0.137 4.184 4.320 0.001 0.000 0.219 41 A C 0.933 178.516 177.584 -0.000 0.000 1.156 41 A CA 1.261 53.305 52.037 0.011 0.000 0.671 41 A CB -0.191 18.809 19.000 -0.001 0.000 0.794 41 A HN 0.317 nan 8.150 nan 0.000 0.459 42 N N -1.435 117.274 118.700 0.014 0.000 2.328 42 N HA 0.391 5.132 4.740 0.001 0.000 0.247 42 N C 0.752 176.292 175.510 0.049 0.000 1.165 42 N CA 0.698 53.754 53.050 0.010 0.000 0.873 42 N CB 0.835 39.311 38.487 -0.017 0.000 1.125 42 N HN 0.438 nan 8.380 nan 0.000 0.513 43 G N 0.254 109.087 108.800 0.055 0.000 2.176 43 G HA2 -0.343 3.617 3.960 0.001 0.000 0.253 43 G HA3 -0.343 3.617 3.960 0.001 0.000 0.253 43 G C -0.276 174.673 174.900 0.082 0.000 0.979 43 G CA -0.221 44.910 45.100 0.051 0.000 0.641 43 G HN 0.483 nan 8.290 nan 0.000 0.530 44 Y N 1.933 122.234 120.300 0.002 0.000 2.504 44 Y HA 0.458 5.008 4.550 0.001 0.000 0.351 44 Y C 0.770 176.682 175.900 0.020 0.000 0.988 44 Y CA 0.420 58.528 58.100 0.014 0.000 1.239 44 Y CB 0.420 38.892 38.460 0.020 0.000 1.128 44 Y HN 0.044 nan 8.280 nan 0.000 0.525 45 N N 3.098 121.619 118.700 -0.298 0.000 2.467 45 N HA 0.319 5.060 4.740 0.001 0.000 0.278 45 N C 0.287 175.610 175.510 -0.312 0.000 1.306 45 N CA 0.147 53.076 53.050 -0.201 0.000 0.905 45 N CB 1.154 39.584 38.487 -0.095 0.000 1.236 45 N HN 0.849 nan 8.380 nan 0.000 0.509 46 G N -0.517 107.891 108.800 -0.654 0.000 2.938 46 G HA2 0.521 4.481 3.960 0.001 0.000 0.258 46 G HA3 0.521 4.481 3.960 0.001 0.000 0.258 46 G C 0.111 174.984 174.900 -0.045 0.000 1.356 46 G CA -0.291 44.569 45.100 -0.400 0.000 1.052 46 G HN 0.347 nan 8.290 nan 0.000 0.550 53 R N 0.559 120.625 120.500 -0.723 0.000 2.127 53 R HA -0.089 4.251 4.340 0.001 0.000 0.238 53 R C 1.613 177.526 176.300 -0.646 0.000 1.134 53 R CA 2.231 57.514 56.100 -1.361 0.000 0.975 53 R CB -0.014 29.635 30.300 -1.086 0.000 0.865 53 R HN 0.614 nan 8.270 nan 0.000 0.447 54 E N 0.581 120.577 120.200 -0.340 0.000 2.077 54 E HA -0.228 4.122 4.350 0.001 0.000 0.193 54 E C 1.935 178.458 176.600 -0.129 0.000 0.989 54 E CA 1.286 57.582 56.400 -0.173 0.000 0.800 54 E CB -0.348 29.300 29.700 -0.087 0.000 0.746 54 E HN 0.543 nan 8.360 nan 0.000 0.452 55 Q N 0.401 120.115 119.800 -0.142 0.000 2.167 55 Q HA -0.007 4.334 4.340 0.001 0.000 0.202 55 Q C 2.154 178.064 176.000 -0.150 0.000 0.970 55 Q CA 1.348 57.099 55.803 -0.086 0.000 0.855 55 Q CB -0.159 28.559 28.738 -0.033 0.000 0.911 55 Q HN 0.308 nan 8.270 nan 0.000 0.438 56 A N 0.839 123.488 122.820 -0.284 0.000 1.898 56 A HA -0.154 4.167 4.320 0.001 0.000 0.216 56 A C 2.001 179.605 177.584 0.035 0.000 1.181 56 A CA 1.003 52.911 52.037 -0.215 0.000 0.620 56 A CB -0.544 18.229 19.000 -0.379 0.000 0.819 56 A HN 0.296 nan 8.150 nan 0.000 0.442 57 I N -0.307 120.284 120.570 0.035 0.000 2.286 57 I HA -0.220 3.951 4.170 0.001 0.000 0.248 57 I C 2.604 178.903 176.117 0.303 0.000 1.115 57 I CA 1.399 62.842 61.300 0.238 0.000 1.392 57 I CB -0.245 37.795 38.000 0.067 0.000 1.065 57 I HN 0.224 nan 8.210 nan 0.000 0.418 58 S N 0.682 116.461 115.700 0.131 0.000 2.399 58 S HA -0.091 4.379 4.470 0.001 0.000 0.231 58 S C 1.955 176.598 174.600 0.072 0.000 1.022 58 S CA 1.157 59.414 58.200 0.096 0.000 0.983 58 S CB -0.204 63.027 63.200 0.052 0.000 0.803 58 S HN 0.321 nan 8.310 nan 0.000 0.480 59 I N -0.212 120.381 120.570 0.038 0.000 2.233 59 I HA -0.156 4.014 4.170 0.001 0.000 0.243 59 I C 1.860 178.003 176.117 0.044 0.000 1.093 59 I CA 1.172 62.459 61.300 -0.023 0.000 1.380 59 I CB -0.319 37.599 38.000 -0.138 0.000 1.067 59 I HN 0.242 nan 8.210 nan 0.000 0.413 60 Y N 0.628 121.069 120.300 0.234 0.000 2.274 60 Y HA -0.200 4.351 4.550 0.001 0.000 0.290 60 Y C 2.671 178.741 175.900 0.284 0.000 1.145 60 Y CA 1.203 59.550 58.100 0.412 0.000 1.203 60 Y CB -0.529 38.302 38.460 0.618 0.000 0.984 60 Y HN 0.065 nan 8.280 nan 0.000 0.533 61 R N 0.751 121.323 120.500 0.120 0.000 2.081 61 R HA -0.185 4.156 4.340 0.001 0.000 0.235 61 R C 1.899 178.136 176.300 -0.105 0.000 1.131 61 R CA 1.873 57.714 56.100 -0.431 0.000 0.960 61 R CB -0.012 30.000 30.300 -0.479 0.000 0.856 61 R HN 0.283 nan 8.270 nan 0.000 0.436 62 K N -0.403 119.985 120.400 -0.020 0.000 2.007 62 K HA 0.007 4.327 4.320 0.001 0.000 0.206 62 K C 2.074 178.658 176.600 -0.027 0.000 1.047 62 K CA 1.280 57.549 56.287 -0.030 0.000 0.937 62 K CB -0.086 32.392 32.500 -0.036 0.000 0.718 62 K HN 0.159 nan 8.250 nan 0.000 0.438 63 A N 0.210 123.036 122.820 0.010 0.000 2.016 63 A HA -0.024 4.296 4.320 0.001 0.000 0.217 63 A C 1.744 179.364 177.584 0.060 0.000 1.162 63 A CA 0.833 52.799 52.037 -0.119 0.000 0.662 63 A CB -0.219 18.621 19.000 -0.267 0.000 0.812 63 A HN 0.332 nan 8.150 nan 0.000 0.450 64 F N -2.274 117.850 119.950 0.290 0.000 2.539 64 F HA 0.184 4.711 4.527 0.000 0.000 0.277 64 F C 1.994 178.079 175.800 0.476 0.000 0.925 64 F CA 0.359 58.725 58.000 0.610 0.000 1.193 64 F CB -0.546 38.971 39.000 0.863 0.000 1.128 64 F HN 0.355 nan 8.300 nan 0.000 0.740 65 W N 1.886 123.228 121.300 0.069 0.000 2.354 65 W HA -0.163 4.498 4.660 0.001 0.000 0.315 65 W C 1.917 178.294 176.519 -0.235 0.000 1.206 65 W CA 2.398 59.613 57.345 -0.217 0.000 1.290 65 W CB -0.224 29.026 29.460 -0.350 0.000 1.152 65 W HN 0.193 nan 8.180 nan 0.000 0.489 66 E N -0.281 119.893 120.200 -0.043 0.000 2.033 66 E HA -0.212 4.139 4.350 0.001 0.000 0.189 66 E C 2.273 178.747 176.600 -0.209 0.000 0.979 66 E CA 0.851 57.169 56.400 -0.138 0.000 0.802 66 E CB -0.533 29.122 29.700 -0.076 0.000 0.763 66 E HN 0.124 nan 8.360 nan 0.000 0.449 67 R N 0.220 120.582 120.500 -0.231 0.000 2.103 67 R HA -0.177 4.163 4.340 0.001 0.000 0.242 67 R C 1.036 177.001 176.300 -0.558 0.000 1.142 67 R CA 1.544 57.383 56.100 -0.434 0.000 0.960 67 R CB -0.063 29.879 30.300 -0.597 0.000 0.858 67 R HN 0.235 nan 8.270 nan 0.000 0.439 68 Y N -0.094 120.131 120.300 -0.124 0.000 2.524 68 Y HA 0.330 4.881 4.550 0.001 0.000 0.266 68 Y C 0.017 175.748 175.900 -0.282 0.000 1.180 68 Y CA -0.291 57.735 58.100 -0.122 0.000 1.244 68 Y CB 0.383 38.907 38.460 0.107 0.000 1.125 68 Y HN 0.013 nan 8.280 nan 0.000 0.524 69 R N -0.519 119.814 120.500 -0.279 0.000 3.333 69 R HA -0.258 4.083 4.340 0.001 0.000 0.256 69 R C 1.181 177.144 176.300 -0.562 0.000 1.010 69 R CA 0.386 56.250 56.100 -0.394 0.000 0.680 69 R CB -1.745 28.397 30.300 -0.262 0.000 1.102 69 R HN 0.430 nan 8.270 nan 0.000 0.440 70 A N 1.189 123.515 122.820 -0.823 0.000 2.121 70 A HA -0.182 4.139 4.320 0.001 0.000 0.218 70 A C 1.917 178.788 177.584 -1.187 0.000 1.154 70 A CA 1.472 52.959 52.037 -0.917 0.000 0.679 70 A CB -0.204 18.210 19.000 -0.976 0.000 0.795 70 A HN 0.658 nan 8.150 nan 0.000 0.458 71 D N -0.299 119.167 120.400 -1.558 0.000 2.263 71 D HA -0.142 4.498 4.640 0.001 0.000 0.208 71 D C 0.868 176.905 176.300 -0.438 0.000 0.971 71 D CA 0.685 54.097 54.000 -0.981 0.000 0.867 71 D CB -0.180 40.256 40.800 -0.606 0.000 0.929 71 D HN 0.595 nan 8.370 nan 0.000 0.492 75 E N 0.861 121.107 120.200 0.078 0.000 2.085 75 E HA -0.204 4.146 4.350 0.001 0.000 0.194 75 E C 1.535 178.256 176.600 0.202 0.000 0.994 75 E CA 1.639 58.102 56.400 0.106 0.000 0.801 75 E CB -0.085 29.721 29.700 0.176 0.000 0.743 75 E HN 0.531 nan 8.360 nan 0.000 0.453 76 A N 0.431 123.408 122.820 0.262 0.000 1.940 76 A HA -0.153 4.168 4.320 0.001 0.000 0.219 76 A C 2.386 180.140 177.584 0.282 0.000 1.176 76 A CA 1.523 53.759 52.037 0.331 0.000 0.631 76 A CB -0.616 18.517 19.000 0.221 0.000 0.814 76 A HN 0.234 nan 8.150 nan 0.000 0.446 77 V N -0.223 119.790 119.914 0.164 0.000 2.307 77 V HA -0.231 3.889 4.120 0.001 0.000 0.245 77 V C 3.063 179.268 176.094 0.185 0.000 1.045 77 V CA 1.871 64.227 62.300 0.093 0.000 1.024 77 V CB -1.292 30.510 31.823 -0.035 0.000 0.651 77 V HN 0.617 nan 8.190 nan 0.000 0.449 78 A N -0.216 122.729 122.820 0.209 0.000 1.908 78 A HA -0.220 4.101 4.320 0.001 0.000 0.218 78 A C 2.033 180.028 177.584 0.686 0.000 1.181 78 A CA 1.989 54.261 52.037 0.392 0.000 0.627 78 A CB -0.769 18.290 19.000 0.099 0.000 0.818 78 A HN 0.450 nan 8.150 nan 0.000 0.445 79 F N 0.163 120.499 119.950 0.644 0.000 2.095 79 F HA -0.217 4.311 4.527 0.000 0.000 0.298 79 F C 2.767 178.775 175.800 0.346 0.000 1.104 79 F CA 1.740 59.981 58.000 0.403 0.000 1.232 79 F CB -0.524 38.568 39.000 0.154 0.000 0.987 79 F HN 0.214 nan 8.300 nan 0.000 0.475 80 Q N -0.847 119.264 119.800 0.519 0.000 2.079 80 Q HA -0.168 4.173 4.340 0.001 0.000 0.200 80 Q C 2.272 178.635 176.000 0.604 0.000 0.974 80 Q CA 1.164 57.258 55.803 0.485 0.000 0.840 80 Q CB -1.181 27.843 28.738 0.476 0.000 0.898 80 Q HN 0.449 nan 8.270 nan 0.000 0.430 81 F N 0.785 120.928 119.950 0.322 0.000 2.134 81 F HA -0.181 4.347 4.527 0.001 0.000 0.299 81 F C 2.024 178.073 175.800 0.415 0.000 1.097 81 F CA 0.729 58.896 58.000 0.277 0.000 1.264 81 F CB -0.594 38.453 39.000 0.077 0.000 1.001 81 F HN 0.049 nan 8.300 nan 0.000 0.479 82 F N 1.349 121.378 119.950 0.131 0.000 2.069 82 F HA -0.229 4.299 4.527 0.000 0.000 0.298 82 F C 2.360 178.016 175.800 -0.239 0.000 1.113 82 F CA 2.353 60.124 58.000 -0.381 0.000 1.214 82 F CB -0.921 37.869 39.000 -0.351 0.000 0.978 82 F HN 0.126 nan 8.300 nan 0.000 0.474 83 D N 0.011 120.467 120.400 0.093 0.000 2.104 83 D HA -0.219 4.421 4.640 0.001 0.000 0.194 83 D C 2.200 178.435 176.300 -0.109 0.000 0.994 83 D CA 1.614 55.615 54.000 0.002 0.000 0.830 83 D CB -0.353 40.526 40.800 0.132 0.000 0.959 83 D HN 0.336 nan 8.370 nan 0.000 0.452 84 A N -0.520 122.330 122.820 0.050 0.000 1.933 84 A HA -0.155 4.165 4.320 0.001 0.000 0.218 84 A C 2.576 180.088 177.584 -0.121 0.000 1.175 84 A CA 1.414 53.511 52.037 0.099 0.000 0.628 84 A CB -0.987 18.314 19.000 0.502 0.000 0.814 84 A HN 0.507 nan 8.150 nan 0.000 0.444 85 C N -1.307 117.773 119.300 -0.368 0.000 2.432 85 C HA -0.069 4.391 4.460 0.001 0.000 0.277 85 C C 2.757 177.326 174.990 -0.702 0.000 1.249 85 C CA 1.155 59.762 59.018 -0.685 0.000 1.725 85 C CB -1.178 25.920 27.740 -1.070 0.000 2.028 85 C HN 0.466 nan 8.230 nan 0.000 0.477 86 V N 1.656 121.164 119.914 -0.675 0.000 2.427 86 V HA -0.167 3.953 4.120 0.001 0.000 0.248 86 V C 2.096 178.021 176.094 -0.281 0.000 1.051 86 V CA 2.066 64.092 62.300 -0.458 0.000 1.048 86 V CB -0.672 30.879 31.823 -0.453 0.000 0.666 86 V HN 0.514 nan 8.190 nan 0.000 0.456 87 N N -0.264 118.249 118.700 -0.312 0.000 2.207 87 N HA -0.068 4.672 4.740 0.001 0.000 0.182 87 N C 1.704 177.037 175.510 -0.295 0.000 1.020 87 N CA 1.451 54.305 53.050 -0.326 0.000 0.858 87 N CB -0.256 37.932 38.487 -0.498 0.000 0.991 87 N HN 0.680 nan 8.380 nan 0.000 0.427 88 H N -1.512 117.523 119.070 -0.059 0.000 2.740 88 H HA 0.479 5.035 4.556 0.001 0.000 0.265 88 H C 0.466 175.754 175.328 -0.066 0.000 0.978 88 H CA 0.144 56.164 56.048 -0.045 0.000 1.198 88 H CB 0.808 30.483 29.762 -0.144 0.000 1.467 88 H HN 0.217 nan 8.280 nan 0.000 0.511 89 G N -0.248 108.538 108.800 -0.022 0.000 2.784 89 G HA2 -0.253 3.708 3.960 0.001 0.000 0.686 89 G HA3 -0.253 3.708 3.960 0.001 0.000 0.686 89 G C -0.400 174.492 174.900 -0.013 0.000 1.156 89 G CA -0.606 44.497 45.100 0.004 0.000 0.757 89 G HN 0.194 nan 8.290 nan 0.000 0.642 90 Y N 1.436 121.773 120.300 0.060 0.000 2.145 90 Y HA -0.009 4.542 4.550 0.001 0.000 0.286 90 Y C 3.017 178.963 175.900 0.077 0.000 1.145 90 Y CA 2.814 60.954 58.100 0.067 0.000 1.148 90 Y CB -0.250 38.359 38.460 0.250 0.000 0.981 90 Y HN 0.776 nan 8.280 nan 0.000 0.507 91 G N -0.611 108.362 108.800 0.288 0.000 2.408 91 G HA2 -0.239 3.722 3.960 0.001 0.000 0.217 91 G HA3 -0.239 3.722 3.960 0.001 0.000 0.217 91 G C 1.311 176.272 174.900 0.101 0.000 1.150 91 G CA 1.051 46.278 45.100 0.213 0.000 0.776 91 G HN 0.451 nan 8.290 nan 0.000 0.542 92 N N 0.948 119.664 118.700 0.027 0.000 2.084 92 N HA -0.025 4.715 4.740 0.001 0.000 0.190 92 N C 2.545 177.972 175.510 -0.140 0.000 1.030 92 N CA 1.020 53.975 53.050 -0.159 0.000 0.849 92 N CB -0.176 38.085 38.487 -0.377 0.000 1.012 92 N HN 0.330 nan 8.380 nan 0.000 0.423 93 A N 1.190 124.012 122.820 0.003 0.000 1.902 93 A HA -0.041 4.280 4.320 0.001 0.000 0.217 93 A C 2.335 180.157 177.584 0.396 0.000 1.181 93 A CA 1.761 53.934 52.037 0.227 0.000 0.623 93 A CB -0.997 18.125 19.000 0.203 0.000 0.818 93 A HN 0.350 nan 8.150 nan 0.000 0.443 94 A N -0.260 122.733 122.820 0.289 0.000 1.902 94 A HA -0.055 4.265 4.320 0.001 0.000 0.217 94 A C 1.722 179.347 177.584 0.069 0.000 1.181 94 A CA 1.057 53.173 52.037 0.133 0.000 0.623 94 A CB -0.293 18.727 19.000 0.034 0.000 0.818 94 A HN 0.587 nan 8.150 nan 0.000 0.443 98 Q N 0.244 120.021 119.800 -0.037 0.000 2.061 98 Q HA -0.180 4.160 4.340 0.001 0.000 0.204 98 Q C 1.918 177.926 176.000 0.014 0.000 0.984 98 Q CA 2.488 58.276 55.803 -0.025 0.000 0.846 98 Q CB -0.146 28.586 28.738 -0.011 0.000 0.902 98 Q HN 0.457 nan 8.270 nan 0.000 0.421 99 R N 0.154 120.683 120.500 0.049 0.000 2.081 99 R HA -0.114 4.226 4.340 0.001 0.000 0.235 99 R C 2.306 178.645 176.300 0.066 0.000 1.131 99 R CA 1.189 57.323 56.100 0.057 0.000 0.960 99 R CB -0.425 29.915 30.300 0.068 0.000 0.856 99 R HN 0.226 nan 8.270 nan 0.000 0.436 100 A N 1.039 123.923 122.820 0.106 0.000 1.972 100 A HA -0.066 4.255 4.320 0.001 0.000 0.219 100 A C 2.115 179.733 177.584 0.056 0.000 1.169 100 A CA 1.651 53.758 52.037 0.116 0.000 0.635 100 A CB -0.316 18.820 19.000 0.226 0.000 0.810 100 A HN 0.394 nan 8.150 nan 0.000 0.446 101 A N -1.706 121.124 122.820 0.017 0.000 2.251 101 A HA 0.434 4.755 4.320 0.001 0.000 0.209 101 A C 1.636 179.216 177.584 -0.006 0.000 1.187 101 A CA 1.026 53.055 52.037 -0.013 0.000 0.823 101 A CB -0.939 18.026 19.000 -0.057 0.000 0.846 101 A HN 1.859 nan 8.150 nan 0.000 0.486 102 G N -0.641 108.165 108.800 0.009 0.000 2.198 102 G HA2 -0.088 3.872 3.960 0.001 0.000 0.257 102 G HA3 -0.088 3.872 3.960 0.001 0.000 0.257 102 G C 0.220 175.120 174.900 0.001 0.000 1.042 102 G CA 0.643 45.748 45.100 0.009 0.000 0.791 102 G HN 1.787 nan 8.290 nan 0.000 0.502 103 V N -3.590 116.323 119.914 -0.003 0.000 2.864 103 V HA 0.912 5.032 4.120 0.001 0.000 0.314 103 V C -2.096 174.000 176.094 0.003 0.000 1.073 103 V CA -3.093 59.203 62.300 -0.006 0.000 0.956 103 V CB 1.945 33.757 31.823 -0.019 0.000 1.023 103 V HN 0.024 nan 8.190 nan 0.000 0.435 104 P HA 0.123 nan 4.420 nan 0.000 0.262 104 P C -0.777 176.532 177.300 0.016 0.000 1.182 104 P CA 0.383 63.490 63.100 0.012 0.000 0.761 104 P CB 0.140 31.846 31.700 0.010 0.000 0.795 105 D N 2.046 122.461 120.400 0.025 0.000 2.631 105 D HA -0.003 4.637 4.640 0.001 0.000 0.227 105 D C 0.021 176.346 176.300 0.041 0.000 1.146 105 D CA -0.371 53.649 54.000 0.033 0.000 1.009 105 D CB -0.291 40.534 40.800 0.041 0.000 1.057 105 D HN 0.292 nan 8.370 nan 0.000 0.509 106 D N -0.064 120.359 120.400 0.039 0.000 2.349 106 D HA 0.118 4.758 4.640 0.001 0.000 0.214 106 D C 1.594 177.934 176.300 0.067 0.000 1.063 106 D CA 0.072 54.099 54.000 0.045 0.000 0.847 106 D CB -0.089 40.730 40.800 0.031 0.000 0.933 106 D HN 0.441 nan 8.370 nan 0.000 0.513 107 G N -0.514 108.339 108.800 0.087 0.000 2.179 107 G HA2 -0.238 3.723 3.960 0.001 0.000 0.260 107 G HA3 -0.238 3.723 3.960 0.001 0.000 0.260 107 G C -0.000 175.016 174.900 0.194 0.000 0.977 107 G CA 0.293 45.482 45.100 0.149 0.000 0.641 107 G HN 0.401 nan 8.290 nan 0.000 0.533 108 V N 1.694 121.677 119.914 0.115 0.000 2.334 108 V HA 0.516 4.636 4.120 0.001 0.000 0.281 108 V C 0.527 176.658 176.094 0.061 0.000 1.016 108 V CA -0.638 61.713 62.300 0.084 0.000 0.832 108 V CB 1.628 33.467 31.823 0.026 0.000 0.999 108 V HN 0.282 nan 8.190 nan 0.000 0.439 109 I N 5.296 125.921 120.570 0.093 0.000 2.276 109 I HA 0.450 4.620 4.170 0.001 0.000 0.290 109 I C 1.052 177.146 176.117 -0.038 0.000 1.109 109 I CA 0.360 61.673 61.300 0.022 0.000 1.229 109 I CB 0.561 38.589 38.000 0.046 0.000 1.452 109 I HN 0.744 nan 8.210 nan 0.000 0.497 110 G N 2.829 111.599 108.800 -0.049 0.000 2.990 110 G HA2 0.527 4.488 3.960 0.001 0.000 0.208 110 G HA3 0.527 4.488 3.960 0.001 0.000 0.208 110 G C 0.922 175.780 174.900 -0.070 0.000 1.334 110 G CA 0.210 45.273 45.100 -0.062 0.000 1.024 110 G HN 0.484 nan 8.290 nan 0.000 0.574 111 A N -1.233 121.550 122.820 -0.062 0.000 1.902 111 A HA 0.042 4.363 4.320 0.001 0.000 0.217 111 A C 2.493 180.043 177.584 -0.057 0.000 1.181 111 A CA 2.124 54.124 52.037 -0.061 0.000 0.623 111 A CB -0.795 18.175 19.000 -0.051 0.000 0.818 111 A HN 0.490 nan 8.150 nan 0.000 0.443 112 V N -0.366 119.520 119.914 -0.047 0.000 2.358 112 V HA -0.199 3.921 4.120 0.001 0.000 0.246 112 V C 2.818 178.883 176.094 -0.050 0.000 1.047 112 V CA 2.316 64.592 62.300 -0.041 0.000 1.035 112 V CB -0.609 31.196 31.823 -0.031 0.000 0.658 112 V HN 0.566 nan 8.190 nan 0.000 0.452 113 S N -0.106 115.559 115.700 -0.058 0.000 2.355 113 S HA -0.073 4.397 4.470 0.001 0.000 0.222 113 S C 1.882 176.422 174.600 -0.101 0.000 1.031 113 S CA 1.400 59.554 58.200 -0.077 0.000 0.993 113 S CB -0.301 62.850 63.200 -0.081 0.000 0.859 113 S HN 0.453 nan 8.310 nan 0.000 0.453 114 L N 1.301 122.460 121.223 -0.107 0.000 2.083 114 L HA -0.109 4.231 4.340 0.001 0.000 0.209 114 L C 2.480 179.292 176.870 -0.096 0.000 1.083 114 L CA 1.200 55.967 54.840 -0.122 0.000 0.752 114 L CB -0.423 41.560 42.059 -0.127 0.000 0.899 114 L HN 0.276 nan 8.230 nan 0.000 0.433 115 K N 0.565 120.920 120.400 -0.075 0.000 2.032 115 K HA -0.203 4.118 4.320 0.001 0.000 0.209 115 K C 2.147 178.715 176.600 -0.054 0.000 1.048 115 K CA 1.501 57.753 56.287 -0.058 0.000 0.927 115 K CB -0.126 32.346 32.500 -0.046 0.000 0.712 115 K HN 0.250 nan 8.250 nan 0.000 0.441 116 A N 1.029 123.815 122.820 -0.056 0.000 1.898 116 A HA -0.107 4.213 4.320 0.001 0.000 0.216 116 A C 2.108 179.656 177.584 -0.059 0.000 1.181 116 A CA 1.450 53.457 52.037 -0.049 0.000 0.620 116 A CB -0.565 18.409 19.000 -0.044 0.000 0.819 116 A HN 0.370 nan 8.150 nan 0.000 0.442 117 I N -0.165 120.353 120.570 -0.087 0.000 2.208 117 I HA -0.275 3.895 4.170 0.001 0.000 0.245 117 I C 1.427 177.496 176.117 -0.079 0.000 1.097 117 I CA 1.627 62.863 61.300 -0.107 0.000 1.363 117 I CB -0.330 37.571 38.000 -0.165 0.000 1.051 117 I HN 0.368 nan 8.210 nan 0.000 0.413 118 N N -0.616 118.042 118.700 -0.071 0.000 2.314 118 N HA 0.036 4.776 4.740 0.001 0.000 0.200 118 N C 1.013 176.501 175.510 -0.036 0.000 1.135 118 N CA 0.010 53.028 53.050 -0.053 0.000 0.835 118 N CB 0.440 38.893 38.487 -0.057 0.000 0.989 118 N HN 0.047 nan 8.380 nan 0.000 0.478 119 S N -0.028 115.652 115.700 -0.034 0.000 2.539 119 S HA 0.225 4.695 4.470 0.001 0.000 0.221 119 S C -0.202 174.389 174.600 -0.014 0.000 0.987 119 S CA -0.190 57.997 58.200 -0.022 0.000 0.929 119 S CB 0.438 63.624 63.200 -0.023 0.000 0.832 119 S HN 0.112 nan 8.310 nan 0.000 0.492 120 L N 2.526 123.741 121.223 -0.013 0.000 2.334 120 L HA 0.585 4.925 4.340 0.001 0.000 0.273 120 L C -2.506 174.366 176.870 0.003 0.000 1.013 120 L CA -2.469 52.369 54.840 -0.002 0.000 0.816 120 L CB 0.437 42.496 42.059 -0.000 0.000 1.278 120 L HN -0.128 nan 8.230 nan 0.000 0.431 121 P HA 0.034 nan 4.420 nan 0.000 0.266 121 P C 0.521 177.836 177.300 0.024 0.000 1.195 121 P CA 0.058 63.168 63.100 0.017 0.000 0.768 121 P CB 0.526 32.237 31.700 0.020 0.000 0.838 122 E N 2.567 122.784 120.200 0.029 0.000 2.097 122 E HA -0.303 4.047 4.350 0.001 0.000 0.196 122 E C 1.124 177.758 176.600 0.056 0.000 1.000 122 E CA 1.380 57.803 56.400 0.039 0.000 0.804 122 E CB -0.089 29.641 29.700 0.050 0.000 0.740 122 E HN 0.323 nan 8.360 nan 0.000 0.454 123 N N 0.893 119.627 118.700 0.058 0.000 2.331 123 N HA -0.109 4.631 4.740 0.001 0.000 0.180 123 N C 1.189 176.738 175.510 0.066 0.000 1.019 123 N CA 1.011 54.103 53.050 0.070 0.000 0.881 123 N CB -0.188 38.336 38.487 0.062 0.000 0.972 123 N HN 0.263 nan 8.380 nan 0.000 0.435 124 D N 0.702 121.133 120.400 0.051 0.000 2.097 124 D HA -0.111 4.529 4.640 0.001 0.000 0.197 124 D C 2.048 178.386 176.300 0.063 0.000 0.984 124 D CA 0.433 54.462 54.000 0.050 0.000 0.826 124 D CB -0.265 40.556 40.800 0.036 0.000 0.973 124 D HN 0.114 nan 8.370 nan 0.000 0.460 125 L N 0.980 122.236 121.223 0.054 0.000 2.012 125 L HA -0.148 4.192 4.340 0.001 0.000 0.210 125 L C 2.285 179.227 176.870 0.120 0.000 1.073 125 L CA 1.451 56.327 54.840 0.060 0.000 0.748 125 L CB -0.691 41.374 42.059 0.011 0.000 0.891 125 L HN 0.012 nan 8.230 nan 0.000 0.431 126 L N -1.421 119.876 121.223 0.124 0.000 2.042 126 L HA -0.263 4.077 4.340 0.001 0.000 0.210 126 L C 2.561 179.548 176.870 0.195 0.000 1.076 126 L CA 1.359 56.314 54.840 0.192 0.000 0.749 126 L CB -0.618 41.537 42.059 0.159 0.000 0.893 126 L HN 0.321 nan 8.230 nan 0.000 0.432 127 L N -0.545 120.757 121.223 0.131 0.000 1.989 127 L HA -0.244 4.097 4.340 0.001 0.000 0.211 127 L C 2.894 179.828 176.870 0.107 0.000 1.071 127 L CA 1.506 56.407 54.840 0.100 0.000 0.749 127 L CB -0.455 41.647 42.059 0.073 0.000 0.890 127 L HN 0.198 nan 8.230 nan 0.000 0.431 128 R N -1.138 119.434 120.500 0.119 0.000 2.096 128 R HA -0.205 4.136 4.340 0.001 0.000 0.235 128 R C 2.244 178.649 176.300 0.175 0.000 1.127 128 R CA 1.639 57.812 56.100 0.121 0.000 0.968 128 R CB -0.526 29.837 30.300 0.105 0.000 0.861 128 R HN 0.203 nan 8.270 nan 0.000 0.440 129 F N 2.302 122.283 119.950 0.051 0.000 2.113 129 F HA -0.129 4.398 4.527 0.000 0.000 0.297 129 F C 1.881 177.734 175.800 0.088 0.000 1.103 129 F CA 1.344 59.384 58.000 0.067 0.000 1.248 129 F CB -0.349 38.697 39.000 0.077 0.000 0.999 129 F HN -0.056 nan 8.300 nan 0.000 0.475 130 N N 0.711 119.423 118.700 0.020 0.000 2.149 130 N HA -0.179 4.561 4.740 0.001 0.000 0.188 130 N C 2.008 177.486 175.510 -0.054 0.000 1.019 130 N CA 1.397 54.392 53.050 -0.091 0.000 0.857 130 N CB -0.582 37.894 38.487 -0.019 0.000 0.997 130 N HN 0.420 nan 8.380 nan 0.000 0.426 131 A N 1.882 124.706 122.820 0.007 0.000 1.877 131 A HA -0.138 4.182 4.320 0.001 0.000 0.216 131 A C 2.079 179.684 177.584 0.034 0.000 1.186 131 A CA 1.178 53.234 52.037 0.032 0.000 0.620 131 A CB -0.301 18.728 19.000 0.047 0.000 0.822 131 A HN 0.159 nan 8.150 nan 0.000 0.443 132 E N 0.079 120.287 120.200 0.013 0.000 2.085 132 E HA -0.194 4.157 4.350 0.001 0.000 0.194 132 E C 2.214 178.808 176.600 -0.008 0.000 0.994 132 E CA 1.111 57.519 56.400 0.013 0.000 0.801 132 E CB -0.395 29.317 29.700 0.021 0.000 0.743 132 E HN 0.607 nan 8.360 nan 0.000 0.453 133 R N 0.305 120.734 120.500 -0.118 0.000 2.083 133 R HA -0.083 4.258 4.340 0.001 0.000 0.237 133 R C 2.704 179.164 176.300 0.267 0.000 1.137 133 R CA 0.996 57.077 56.100 -0.032 0.000 0.951 133 R CB -0.513 29.769 30.300 -0.029 0.000 0.851 133 R HN 0.146 nan 8.270 nan 0.000 0.434 134 L N 0.218 121.604 121.223 0.271 0.000 2.017 134 L HA -0.192 4.149 4.340 0.001 0.000 0.208 134 L C 2.450 179.469 176.870 0.248 0.000 1.073 134 L CA 1.065 56.112 54.840 0.344 0.000 0.745 134 L CB -0.355 41.823 42.059 0.198 0.000 0.894 134 L HN 0.033 nan 8.230 nan 0.000 0.432 135 V N -0.632 119.378 119.914 0.160 0.000 2.407 135 V HA -0.330 3.790 4.120 0.001 0.000 0.248 135 V C 2.149 178.308 176.094 0.109 0.000 1.055 135 V CA 2.045 64.414 62.300 0.114 0.000 1.049 135 V CB -0.563 31.313 31.823 0.089 0.000 0.662 135 V HN 0.408 nan 8.190 nan 0.000 0.455 136 F N -0.325 119.617 119.950 -0.013 0.000 2.163 136 F HA -0.193 4.335 4.527 0.000 0.000 0.297 136 F C 2.255 178.010 175.800 -0.075 0.000 1.094 136 F CA 1.841 59.799 58.000 -0.070 0.000 1.290 136 F CB -0.394 38.514 39.000 -0.153 0.000 1.017 136 F HN 0.210 nan 8.300 nan 0.000 0.483 137 Y N 1.034 121.295 120.300 -0.065 0.000 2.263 137 Y HA -0.116 4.434 4.550 0.001 0.000 0.292 137 Y C 2.629 178.387 175.900 -0.237 0.000 1.130 137 Y CA 1.984 59.939 58.100 -0.243 0.000 1.179 137 Y CB -0.611 37.572 38.460 -0.462 0.000 0.998 137 Y HN 0.168 nan 8.280 nan 0.000 0.532 138 T N -2.218 112.365 114.554 0.048 0.000 3.148 138 T HA -0.019 4.332 4.350 0.001 0.000 0.253 138 T C 1.016 175.659 174.700 -0.096 0.000 1.134 138 T CA 0.121 62.232 62.100 0.018 0.000 1.051 138 T CB -0.279 68.671 68.868 0.137 0.000 0.959 138 T HN 0.164 nan 8.240 nan 0.000 0.525 139 K N 1.264 121.562 120.400 -0.170 0.000 2.765 139 K HA 0.491 4.811 4.320 0.001 0.000 0.246 139 K C -0.812 175.612 176.600 -0.293 0.000 1.254 139 K CA -0.358 55.811 56.287 -0.197 0.000 1.219 139 K CB -0.347 32.038 32.500 -0.191 0.000 1.747 139 K HN 0.382 nan 8.250 nan 0.000 0.372 148 K N 0.775 121.299 120.400 0.207 0.000 2.015 148 K HA 0.065 4.386 4.320 0.001 0.000 0.216 148 K C 2.857 179.540 176.600 0.139 0.000 1.052 148 K CA 2.637 59.016 56.287 0.153 0.000 0.937 148 K CB -1.690 30.868 32.500 0.098 0.000 0.719 148 K HN 1.186 nan 8.250 nan 0.000 0.446 149 G N -0.754 108.122 108.800 0.126 0.000 2.476 149 G HA2 -0.272 3.688 3.960 0.001 0.000 0.218 149 G HA3 -0.272 3.688 3.960 0.001 0.000 0.218 149 G C 1.611 176.561 174.900 0.083 0.000 1.164 149 G CA 1.187 46.340 45.100 0.087 0.000 0.768 149 G HN 0.778 nan 8.290 nan 0.000 0.560 150 W N 0.946 122.224 121.300 -0.037 0.000 2.315 150 W HA -0.184 4.477 4.660 0.001 0.000 0.323 150 W C 2.697 179.135 176.519 -0.135 0.000 1.233 150 W CA 2.372 59.639 57.345 -0.129 0.000 1.267 150 W CB -0.535 28.775 29.460 -0.250 0.000 1.160 150 W HN 0.054 nan 8.180 nan 0.000 0.474 151 V N 1.129 121.159 119.914 0.193 0.000 2.287 151 V HA -0.352 3.768 4.120 0.001 0.000 0.248 151 V C 2.401 178.432 176.094 -0.104 0.000 1.053 151 V CA 2.428 64.760 62.300 0.053 0.000 1.027 151 V CB -0.984 30.957 31.823 0.197 0.000 0.646 151 V HN 0.199 nan 8.190 nan 0.000 0.447 152 R N -0.359 120.111 120.500 -0.049 0.000 2.091 152 R HA -0.210 4.131 4.340 0.001 0.000 0.238 152 R C 2.545 178.768 176.300 -0.128 0.000 1.136 152 R CA 1.944 58.007 56.100 -0.062 0.000 0.959 152 R CB -0.452 29.834 30.300 -0.025 0.000 0.856 152 R HN 0.479 nan 8.270 nan 0.000 0.437 153 R N 0.696 121.076 120.500 -0.201 0.000 2.066 153 R HA -0.092 4.248 4.340 0.001 0.000 0.232 153 R C 1.953 178.058 176.300 -0.325 0.000 1.131 153 R CA 1.411 57.359 56.100 -0.254 0.000 0.955 153 R CB -0.132 29.987 30.300 -0.302 0.000 0.851 153 R HN 0.068 nan 8.270 nan 0.000 0.432 154 V N 1.358 120.962 119.914 -0.517 0.000 2.626 154 V HA -0.144 3.976 4.120 0.001 0.000 0.252 154 V C 2.464 178.398 176.094 -0.266 0.000 1.067 154 V CA 1.582 63.568 62.300 -0.523 0.000 1.081 154 V CB -0.376 30.896 31.823 -0.919 0.000 0.686 154 V HN 0.540 nan 8.190 nan 0.000 0.468 155 A N -0.185 122.516 122.820 -0.199 0.000 1.902 155 A HA -0.261 4.059 4.320 0.001 0.000 0.217 155 A C 2.383 179.926 177.584 -0.068 0.000 1.181 155 A CA 2.468 54.446 52.037 -0.098 0.000 0.623 155 A CB -0.783 18.177 19.000 -0.067 0.000 0.818 155 A HN 0.595 nan 8.150 nan 0.000 0.443 156 Q N 0.055 119.806 119.800 -0.081 0.000 2.050 156 Q HA -0.280 4.060 4.340 0.001 0.000 0.202 156 Q C 1.897 177.892 176.000 -0.009 0.000 0.980 156 Q CA 2.075 57.855 55.803 -0.039 0.000 0.840 156 Q CB -1.236 27.469 28.738 -0.056 0.000 0.898 156 Q HN 0.763 nan 8.270 nan 0.000 0.424 157 N N 0.535 119.199 118.700 -0.059 0.000 2.091 157 N HA -0.139 4.602 4.740 0.001 0.000 0.193 157 N C 1.769 177.303 175.510 0.039 0.000 1.021 157 N CA 1.783 54.818 53.050 -0.025 0.000 0.862 157 N CB -0.359 38.085 38.487 -0.072 0.000 1.018 157 N HN 0.590 nan 8.380 nan 0.000 0.429 158 L N 0.381 121.610 121.223 0.010 0.000 2.044 158 L HA -0.020 4.321 4.340 0.001 0.000 0.205 158 L C 2.196 179.092 176.870 0.042 0.000 1.075 158 L CA 0.704 55.561 54.840 0.028 0.000 0.747 158 L CB -0.349 41.713 42.059 0.005 0.000 0.903 158 L HN 0.106 nan 8.230 nan 0.000 0.435 159 I N -0.672 119.919 120.570 0.034 0.000 2.208 159 I HA -0.355 3.815 4.170 0.001 0.000 0.245 159 I C 2.573 178.714 176.117 0.040 0.000 1.097 159 I CA 1.613 62.929 61.300 0.027 0.000 1.363 159 I CB -0.512 37.498 38.000 0.016 0.000 1.051 159 I HN 0.328 nan 8.210 nan 0.000 0.413 160 H N 0.904 119.969 119.070 -0.008 0.000 2.353 160 H HA -0.113 4.444 4.556 0.001 0.000 0.300 160 H C 2.175 177.510 175.328 0.012 0.000 1.090 160 H CA 1.802 57.849 56.048 -0.001 0.000 1.327 160 H CB 0.115 29.874 29.762 -0.004 0.000 1.383 160 H HN 0.324 nan 8.280 nan 0.000 0.508 161 A N -0.480 122.444 122.820 0.173 0.000 2.167 161 A HA 0.098 4.419 4.320 0.001 0.000 0.214 161 A C 1.213 178.834 177.584 0.061 0.000 1.151 161 A CA 0.548 52.661 52.037 0.127 0.000 0.735 161 A CB 0.037 19.109 19.000 0.120 0.000 0.802 161 A HN 0.317 nan 8.150 nan 0.000 0.467 162 S N 0.000 115.719 115.700 0.032 0.000 2.498 162 S HA 0.000 4.470 4.470 0.001 0.000 0.327 162 S CA 0.000 58.207 58.200 0.012 0.000 1.107 162 S CB 0.000 63.208 63.200 0.013 0.000 0.593 162 S HN 0.000 nan 8.310 nan 0.000 0.517