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 1j4j_1_B DATA FIRST_RESID 15 DATA SEQUENCE AQLRRVTAES FAHYRHGLAQ LLFETVHGGA SVGFXADLDX QQAYAWCDGL DATA SEQUENCE KADIAAGSLL LWVVAEDDNV LASAQLSLCQ KPNGLNRAEV QKLXVLPSAR DATA SEQUENCE GRGLGRQLXD EVEQVAVKHK RGLLHLDTEA GSVAEAFYSA LAYTRVGELP DATA SEQUENCE GYCATPDGRL HPTAIYFKTL 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 15 A HA 0.000 nan 4.320 nan 0.000 0.244 15 A C 0.000 177.592 177.584 0.013 0.000 1.274 15 A CA 0.000 52.044 52.037 0.011 0.000 0.836 15 A CB 0.000 19.003 19.000 0.005 0.000 0.831 16 Q N 1.459 121.269 119.800 0.016 0.000 2.353 16 Q HA 0.526 4.865 4.340 -0.002 0.000 0.268 16 Q C -0.932 175.080 176.000 0.020 0.000 1.045 16 Q CA -0.573 55.243 55.803 0.022 0.000 0.811 16 Q CB 2.654 31.410 28.738 0.030 0.000 1.305 16 Q HN 0.795 nan 8.270 nan 0.000 0.447 17 L N 2.648 123.892 121.223 0.036 0.000 2.331 17 L HA 0.396 4.735 4.340 -0.002 0.000 0.278 17 L C -0.449 176.475 176.870 0.090 0.000 1.106 17 L CA 0.032 54.907 54.840 0.059 0.000 0.824 17 L CB 0.454 42.553 42.059 0.066 0.000 1.142 17 L HN 0.421 nan 8.230 nan 0.000 0.443 18 R N 4.575 125.131 120.500 0.093 0.000 2.564 18 R HA 0.410 4.749 4.340 -0.002 0.000 0.284 18 R C -1.088 175.259 176.300 0.078 0.000 1.031 18 R CA -0.907 55.240 56.100 0.079 0.000 0.904 18 R CB 2.170 32.473 30.300 0.006 0.000 1.199 18 R HN 0.556 nan 8.270 nan 0.000 0.443 19 R N 2.048 122.567 120.500 0.031 0.000 2.308 19 R HA 0.296 4.635 4.340 -0.002 0.000 0.305 19 R C -0.498 175.729 176.300 -0.122 0.000 1.053 19 R CA -0.408 55.550 56.100 -0.237 0.000 0.957 19 R CB 1.142 31.202 30.300 -0.401 0.000 1.022 19 R HN 0.302 nan 8.270 nan 0.000 0.461 20 V N 4.452 124.281 119.914 -0.141 0.000 2.461 20 V HA 0.150 4.269 4.120 -0.002 0.000 0.275 20 V C 0.797 176.904 176.094 0.020 0.000 1.047 20 V CA -0.377 61.947 62.300 0.039 0.000 0.955 20 V CB 1.103 32.997 31.823 0.117 0.000 0.988 20 V HN 0.949 nan 8.190 nan 0.000 0.471 21 T N 2.152 116.755 114.554 0.083 0.000 2.910 21 T HA 0.644 4.993 4.350 -0.002 0.000 0.279 21 T C 1.306 176.052 174.700 0.076 0.000 0.989 21 T CA -0.040 62.084 62.100 0.040 0.000 0.968 21 T CB 1.733 70.622 68.868 0.036 0.000 1.135 21 T HN 0.626 nan 8.240 nan 0.000 0.562 22 A N 0.329 123.160 122.820 0.019 0.000 1.902 22 A HA -0.041 4.278 4.320 -0.002 0.000 0.217 22 A C 2.048 179.649 177.584 0.029 0.000 1.181 22 A CA 1.676 53.709 52.037 -0.006 0.000 0.623 22 A CB -1.103 17.868 19.000 -0.048 0.000 0.818 22 A HN 0.909 nan 8.150 nan 0.000 0.443 23 E N 0.402 120.614 120.200 0.020 0.000 2.208 23 E HA -0.088 4.261 4.350 -0.002 0.000 0.193 23 E C 2.059 178.646 176.600 -0.022 0.000 0.988 23 E CA 1.307 57.706 56.400 -0.002 0.000 0.828 23 E CB -0.243 29.456 29.700 -0.002 0.000 0.763 23 E HN 0.739 nan 8.360 nan 0.000 0.478 24 S N -0.629 115.102 115.700 0.051 0.000 2.517 24 S HA 0.045 4.514 4.470 -0.002 0.000 0.214 24 S C 1.656 176.290 174.600 0.057 0.000 0.991 24 S CA -0.477 57.749 58.200 0.044 0.000 0.906 24 S CB -0.370 62.987 63.200 0.261 0.000 0.789 24 S HN 0.231 nan 8.310 nan 0.000 0.513 25 F N 3.340 123.288 119.950 -0.003 0.000 2.087 25 F HA -0.187 4.339 4.527 -0.002 0.000 0.299 25 F C 2.500 178.279 175.800 -0.035 0.000 1.100 25 F CA 1.484 59.508 58.000 0.041 0.000 1.226 25 F CB -0.834 38.161 39.000 -0.007 0.000 0.983 25 F HN 0.340 nan 8.300 nan 0.000 0.479 26 A N -0.922 121.897 122.820 -0.002 0.000 2.032 26 A HA -0.281 4.038 4.320 -0.002 0.000 0.221 26 A C 1.795 179.218 177.584 -0.268 0.000 1.165 26 A CA 2.093 54.058 52.037 -0.120 0.000 0.645 26 A CB -1.416 17.504 19.000 -0.133 0.000 0.807 26 A HN 0.725 nan 8.150 nan 0.000 0.453 27 H N -3.195 115.645 119.070 -0.384 0.000 2.457 27 H HA -0.063 4.492 4.556 -0.002 0.000 0.294 27 H C 0.933 175.843 175.328 -0.696 0.000 1.064 27 H CA 1.706 57.371 56.048 -0.639 0.000 1.330 27 H CB -0.067 29.011 29.762 -1.140 0.000 1.395 27 H HN 0.733 nan 8.280 nan 0.000 0.541 28 Y N -1.099 119.157 120.300 -0.074 0.000 2.500 28 Y HA 0.168 4.717 4.550 -0.001 0.000 0.246 28 Y C 2.124 177.876 175.900 -0.246 0.000 1.146 28 Y CA -0.505 57.509 58.100 -0.143 0.000 1.230 28 Y CB 0.433 38.793 38.460 -0.167 0.000 1.214 28 Y HN -0.031 nan 8.280 nan 0.000 0.526 29 R N 0.745 121.096 120.500 -0.248 0.000 2.112 29 R HA -0.275 4.064 4.340 -0.002 0.000 0.242 29 R C 2.195 178.573 176.300 0.131 0.000 1.137 29 R CA 2.308 58.309 56.100 -0.165 0.000 0.944 29 R CB -0.687 29.609 30.300 -0.006 0.000 0.857 29 R HN 0.467 nan 8.270 nan 0.000 0.435 30 H N -0.624 118.530 119.070 0.139 0.000 2.353 30 H HA -0.063 4.492 4.556 -0.002 0.000 0.300 30 H C 1.803 177.210 175.328 0.132 0.000 1.090 30 H CA 1.855 58.053 56.048 0.250 0.000 1.327 30 H CB -0.236 29.648 29.762 0.204 0.000 1.383 30 H HN 0.483 nan 8.280 nan 0.000 0.508 31 G N 1.202 110.037 108.800 0.058 0.000 2.422 31 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.218 31 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.218 31 G C 1.786 176.676 174.900 -0.017 0.000 1.146 31 G CA 0.657 45.763 45.100 0.009 0.000 0.769 31 G HN 0.369 nan 8.290 nan 0.000 0.547 32 L N 1.358 122.600 121.223 0.032 0.000 2.027 32 L HA 0.227 4.566 4.340 -0.002 0.000 0.206 32 L C 3.094 180.055 176.870 0.151 0.000 1.074 32 L CA 1.925 56.828 54.840 0.106 0.000 0.745 32 L CB -0.931 41.181 42.059 0.088 0.000 0.898 32 L HN 0.237 nan 8.230 nan 0.000 0.433 33 A N -1.127 121.730 122.820 0.062 0.000 1.883 33 A HA -0.321 3.998 4.320 -0.002 0.000 0.217 33 A C 2.309 179.801 177.584 -0.153 0.000 1.186 33 A CA 2.049 54.056 52.037 -0.051 0.000 0.624 33 A CB -0.700 18.090 19.000 -0.350 0.000 0.822 33 A HN 0.593 nan 8.150 nan 0.000 0.444 34 Q N -1.166 118.483 119.800 -0.252 0.000 2.119 34 Q HA -0.128 4.211 4.340 -0.002 0.000 0.201 34 Q C 1.961 177.949 176.000 -0.019 0.000 0.972 34 Q CA 1.520 57.209 55.803 -0.190 0.000 0.847 34 Q CB -0.265 28.296 28.738 -0.294 0.000 0.903 34 Q HN 0.596 nan 8.270 nan 0.000 0.433 35 L N -0.002 121.210 121.223 -0.018 0.000 2.046 35 L HA -0.145 4.194 4.340 -0.002 0.000 0.208 35 L C 1.977 178.828 176.870 -0.032 0.000 1.077 35 L CA 1.572 56.411 54.840 -0.000 0.000 0.747 35 L CB -0.779 41.294 42.059 0.024 0.000 0.896 35 L HN 0.378 nan 8.230 nan 0.000 0.432 36 L N -1.139 120.044 121.223 -0.066 0.000 2.017 36 L HA -0.187 4.152 4.340 -0.002 0.000 0.208 36 L C 2.336 179.090 176.870 -0.193 0.000 1.073 36 L CA 1.925 56.621 54.840 -0.240 0.000 0.745 36 L CB -1.020 40.758 42.059 -0.468 0.000 0.894 36 L HN 0.361 nan 8.230 nan 0.000 0.432 37 F N 0.641 120.454 119.950 -0.229 0.000 2.043 37 F HA -0.264 4.262 4.527 -0.002 0.000 0.297 37 F C 2.451 178.226 175.800 -0.041 0.000 1.121 37 F CA 2.208 60.128 58.000 -0.134 0.000 1.199 37 F CB -0.252 38.689 39.000 -0.098 0.000 0.968 37 F HN 0.198 nan 8.300 nan 0.000 0.478 38 E N -0.357 119.938 120.200 0.159 0.000 2.085 38 E HA -0.186 4.163 4.350 -0.002 0.000 0.194 38 E C 2.211 178.773 176.600 -0.064 0.000 0.994 38 E CA 1.960 58.402 56.400 0.070 0.000 0.801 38 E CB -1.061 28.680 29.700 0.068 0.000 0.743 38 E HN 0.430 nan 8.360 nan 0.000 0.453 39 T N 1.641 116.132 114.554 -0.103 0.000 2.708 39 T HA -0.100 4.249 4.350 -0.002 0.000 0.266 39 T C 2.257 176.843 174.700 -0.189 0.000 1.037 39 T CA 1.369 63.388 62.100 -0.136 0.000 1.146 39 T CB -0.318 68.468 68.868 -0.137 0.000 0.865 39 T HN -0.034 nan 8.240 nan 0.000 0.435 40 V N 1.383 121.126 119.914 -0.286 0.000 2.261 40 V HA -0.185 3.934 4.120 -0.002 0.000 0.246 40 V C 2.359 178.212 176.094 -0.401 0.000 1.047 40 V CA 1.618 63.699 62.300 -0.364 0.000 1.015 40 V CB -0.684 30.832 31.823 -0.512 0.000 0.642 40 V HN 0.572 nan 8.190 nan 0.000 0.446 41 H N 0.165 119.040 119.070 -0.325 0.000 2.561 41 H HA 0.026 4.581 4.556 -0.001 0.000 0.278 41 H C 2.185 177.408 175.328 -0.175 0.000 1.014 41 H CA 1.094 56.964 56.048 -0.297 0.000 1.211 41 H CB -0.287 29.191 29.762 -0.473 0.000 1.365 41 H HN 0.499 nan 8.280 nan 0.000 0.594 42 G N -0.637 108.118 108.800 -0.075 0.000 2.985 42 G HA2 0.207 4.166 3.960 -0.002 0.000 0.209 42 G HA3 0.207 4.166 3.960 -0.002 0.000 0.209 42 G C 1.259 176.119 174.900 -0.068 0.000 1.165 42 G CA 0.443 45.509 45.100 -0.056 0.000 0.776 42 G HN 0.549 nan 8.290 nan 0.000 0.541 43 G N -1.438 107.308 108.800 -0.089 0.000 2.176 43 G HA2 0.133 4.092 3.960 -0.002 0.000 0.232 43 G HA3 0.133 4.092 3.960 -0.002 0.000 0.232 43 G C 0.509 175.349 174.900 -0.100 0.000 0.986 43 G CA 0.206 45.256 45.100 -0.082 0.000 0.643 43 G HN 1.245 nan 8.290 nan 0.000 0.522 44 A N -0.058 122.692 122.820 -0.116 0.000 2.287 44 A HA 0.807 5.126 4.320 -0.002 0.000 0.273 44 A C 0.812 178.329 177.584 -0.112 0.000 1.091 44 A CA 0.803 52.770 52.037 -0.118 0.000 0.817 44 A CB 1.046 19.975 19.000 -0.120 0.000 1.069 44 A HN 1.627 nan 8.150 nan 0.000 0.492 45 S N 0.390 116.029 115.700 -0.102 0.000 2.434 45 S HA 0.418 4.887 4.470 -0.002 0.000 0.318 45 S C -0.127 174.432 174.600 -0.068 0.000 1.062 45 S CA 0.018 58.171 58.200 -0.078 0.000 1.116 45 S CB -0.158 63.002 63.200 -0.065 0.000 0.977 45 S HN 1.797 nan 8.310 nan 0.000 0.480 46 V N 1.823 121.691 119.914 -0.076 0.000 3.047 46 V HA 0.710 4.829 4.120 -0.002 0.000 0.374 46 V C 0.959 176.983 176.094 -0.117 0.000 1.399 46 V CA 0.016 62.270 62.300 -0.076 0.000 1.251 46 V CB -0.310 31.459 31.823 -0.089 0.000 1.228 46 V HN 1.155 nan 8.190 nan 0.000 0.589 47 G N 0.457 109.144 108.800 -0.188 0.000 2.238 47 G HA2 -0.202 3.757 3.960 -0.002 0.000 0.217 47 G HA3 -0.202 3.757 3.960 -0.002 0.000 0.217 47 G C -0.299 174.142 174.900 -0.765 0.000 0.996 47 G CA 0.273 45.088 45.100 -0.476 0.000 0.632 47 G HN 0.586 nan 8.290 nan 0.000 0.503 51 D N 0.254 120.686 120.400 0.054 0.000 2.363 51 D HA 0.077 4.716 4.640 -0.002 0.000 0.220 51 D C 0.760 177.121 176.300 0.103 0.000 0.994 51 D CA -0.006 54.045 54.000 0.085 0.000 0.890 51 D CB -0.483 40.357 40.800 0.067 0.000 0.906 51 D HN 0.408 nan 8.370 nan 0.000 0.530 52 L N 2.615 123.859 121.223 0.036 0.000 2.640 52 L HA 0.047 4.386 4.340 -0.002 0.000 0.280 52 L C -0.242 176.753 176.870 0.208 0.000 1.229 52 L CA 0.407 55.249 54.840 0.002 0.000 0.919 52 L CB 0.043 41.936 42.059 -0.276 0.000 1.168 52 L HN 0.062 nan 8.230 nan 0.000 0.496 56 Q N 0.704 120.556 119.800 0.087 0.000 2.124 56 Q HA -0.025 4.314 4.340 -0.002 0.000 0.202 56 Q C 1.915 177.899 176.000 -0.026 0.000 0.977 56 Q CA 1.822 57.653 55.803 0.047 0.000 0.850 56 Q CB 0.006 28.744 28.738 -0.001 0.000 0.901 56 Q HN 0.504 nan 8.270 nan 0.000 0.429 57 A N -0.039 122.718 122.820 -0.104 0.000 1.898 57 A HA -0.183 4.136 4.320 -0.002 0.000 0.216 57 A C 1.709 179.351 177.584 0.097 0.000 1.181 57 A CA 1.133 53.092 52.037 -0.129 0.000 0.620 57 A CB -0.859 18.026 19.000 -0.191 0.000 0.819 57 A HN 0.440 nan 8.150 nan 0.000 0.442 58 Y N -0.221 120.157 120.300 0.130 0.000 2.224 58 Y HA -0.154 4.395 4.550 -0.002 0.000 0.289 58 Y C 2.924 178.919 175.900 0.159 0.000 1.146 58 Y CA 0.661 58.849 58.100 0.145 0.000 1.182 58 Y CB -0.185 38.340 38.460 0.107 0.000 0.983 58 Y HN 0.372 nan 8.280 nan 0.000 0.524 59 A N -0.314 122.692 122.820 0.309 0.000 1.933 59 A HA -0.257 4.062 4.320 -0.002 0.000 0.218 59 A C 1.877 179.622 177.584 0.269 0.000 1.175 59 A CA 1.597 53.778 52.037 0.240 0.000 0.628 59 A CB -1.290 17.833 19.000 0.205 0.000 0.814 59 A HN 0.769 nan 8.150 nan 0.000 0.444 60 W N 0.148 121.515 121.300 0.112 0.000 2.381 60 W HA -0.204 4.455 4.660 -0.002 0.000 0.301 60 W C 2.173 178.796 176.519 0.174 0.000 1.205 60 W CA 1.552 58.988 57.345 0.152 0.000 1.285 60 W CB -0.714 28.808 29.460 0.103 0.000 1.133 60 W HN 0.335 nan 8.180 nan 0.000 0.521 61 C N 1.164 120.525 119.300 0.102 0.000 2.413 61 C HA -0.207 4.252 4.460 -0.002 0.000 0.276 61 C C 2.286 177.301 174.990 0.041 0.000 1.236 61 C CA 1.643 60.641 59.018 -0.034 0.000 1.735 61 C CB -1.281 26.637 27.740 0.298 0.000 2.031 61 C HN 0.347 nan 8.230 nan 0.000 0.474 62 D N 0.524 120.980 120.400 0.093 0.000 2.178 62 D HA -0.045 4.594 4.640 -0.002 0.000 0.201 62 D C 2.241 178.467 176.300 -0.122 0.000 0.980 62 D CA 1.574 55.565 54.000 -0.016 0.000 0.842 62 D CB -0.799 40.031 40.800 0.049 0.000 0.948 62 D HN 0.592 nan 8.370 nan 0.000 0.472 63 G N 0.384 109.134 108.800 -0.083 0.000 2.509 63 G HA2 -0.125 3.834 3.960 -0.002 0.000 0.218 63 G HA3 -0.125 3.834 3.960 -0.002 0.000 0.218 63 G C 1.568 176.367 174.900 -0.169 0.000 1.124 63 G CA 0.154 45.205 45.100 -0.083 0.000 0.776 63 G HN 0.278 nan 8.290 nan 0.000 0.547 64 L N -0.472 120.577 121.223 -0.290 0.000 2.375 64 L HA 0.125 4.464 4.340 -0.002 0.000 0.215 64 L C 2.680 179.344 176.870 -0.342 0.000 1.108 64 L CA 0.322 54.980 54.840 -0.303 0.000 0.830 64 L CB -0.222 41.629 42.059 -0.346 0.000 0.959 64 L HN 0.100 nan 8.230 nan 0.000 0.457 65 K N 1.155 121.259 120.400 -0.494 0.000 2.044 65 K HA -0.197 4.122 4.320 -0.002 0.000 0.210 65 K C 2.279 178.701 176.600 -0.296 0.000 1.049 65 K CA 1.724 57.686 56.287 -0.542 0.000 0.927 65 K CB -0.351 31.796 32.500 -0.589 0.000 0.713 65 K HN 0.294 nan 8.250 nan 0.000 0.443 66 A N 1.977 124.674 122.820 -0.205 0.000 1.933 66 A HA -0.187 4.131 4.320 -0.002 0.000 0.218 66 A C 1.682 179.200 177.584 -0.110 0.000 1.175 66 A CA 1.815 53.772 52.037 -0.134 0.000 0.628 66 A CB -0.316 18.628 19.000 -0.094 0.000 0.814 66 A HN 0.202 nan 8.150 nan 0.000 0.444 67 D N -0.305 120.030 120.400 -0.109 0.000 2.224 67 D HA -0.023 4.616 4.640 -0.002 0.000 0.205 67 D C 1.814 178.062 176.300 -0.087 0.000 0.965 67 D CA 0.717 54.670 54.000 -0.079 0.000 0.852 67 D CB -0.178 40.586 40.800 -0.060 0.000 0.947 67 D HN 0.516 nan 8.370 nan 0.000 0.494 68 I N 1.184 121.680 120.570 -0.124 0.000 2.202 68 I HA -0.214 3.955 4.170 -0.002 0.000 0.242 68 I C 2.478 178.537 176.117 -0.097 0.000 1.091 68 I CA 0.834 62.064 61.300 -0.116 0.000 1.368 68 I CB -0.093 37.823 38.000 -0.141 0.000 1.058 68 I HN -0.093 nan 8.210 nan 0.000 0.410 69 A N 0.626 123.379 122.820 -0.110 0.000 1.902 69 A HA -0.174 4.145 4.320 -0.002 0.000 0.217 69 A C 2.437 179.988 177.584 -0.055 0.000 1.181 69 A CA 1.873 53.861 52.037 -0.082 0.000 0.623 69 A CB -0.802 18.142 19.000 -0.093 0.000 0.818 69 A HN 0.438 nan 8.150 nan 0.000 0.443 70 A N -2.102 120.686 122.820 -0.053 0.000 2.119 70 A HA 0.359 4.678 4.320 -0.002 0.000 0.217 70 A C 1.989 179.560 177.584 -0.021 0.000 1.153 70 A CA 1.445 53.463 52.037 -0.032 0.000 0.692 70 A CB -0.879 18.103 19.000 -0.029 0.000 0.799 70 A HN 1.944 nan 8.150 nan 0.000 0.458 71 G N -1.139 107.642 108.800 -0.031 0.000 2.157 71 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.248 71 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.248 71 G C 1.123 176.008 174.900 -0.024 0.000 0.979 71 G CA 1.194 46.283 45.100 -0.018 0.000 0.650 71 G HN 1.343 nan 8.290 nan 0.000 0.529 72 S N -1.409 114.274 115.700 -0.028 0.000 2.458 72 S HA 0.507 4.976 4.470 -0.002 0.000 0.223 72 S C 0.779 175.359 174.600 -0.033 0.000 1.019 72 S CA 0.945 59.133 58.200 -0.021 0.000 0.937 72 S CB 0.476 63.672 63.200 -0.008 0.000 0.788 72 S HN 1.112 nan 8.310 nan 0.000 0.511 73 L N 1.806 123.001 121.223 -0.047 0.000 2.322 73 L HA 0.678 5.017 4.340 -0.002 0.000 0.281 73 L C -1.344 175.473 176.870 -0.089 0.000 1.014 73 L CA -0.965 53.849 54.840 -0.042 0.000 0.815 73 L CB 1.456 43.492 42.059 -0.037 0.000 1.247 73 L HN 0.117 nan 8.230 nan 0.000 0.421 74 L N 5.451 126.619 121.223 -0.093 0.000 2.307 74 L HA 0.624 4.963 4.340 -0.002 0.000 0.284 74 L C -0.847 175.881 176.870 -0.236 0.000 1.023 74 L CA -0.218 54.452 54.840 -0.282 0.000 0.810 74 L CB 1.607 43.452 42.059 -0.357 0.000 1.231 74 L HN 0.612 nan 8.230 nan 0.000 0.423 75 L N 3.558 124.545 121.223 -0.393 0.000 2.386 75 L HA 0.688 5.027 4.340 -0.002 0.000 0.271 75 L C -1.720 175.005 176.870 -0.241 0.000 0.993 75 L CA -0.205 54.567 54.840 -0.115 0.000 0.819 75 L CB 1.770 43.834 42.059 0.007 0.000 1.294 75 L HN 0.456 nan 8.230 nan 0.000 0.414 76 W N 5.182 126.490 121.300 0.012 0.000 3.032 76 W HA 0.730 5.389 4.660 -0.002 0.000 0.335 76 W C -0.944 175.528 176.519 -0.079 0.000 1.154 76 W CA -0.902 56.425 57.345 -0.029 0.000 1.204 76 W CB 2.142 31.597 29.460 -0.009 0.000 1.416 76 W HN 0.507 nan 8.180 nan 0.000 0.521 77 V N -0.632 119.316 119.914 0.057 0.000 3.040 77 V HA 0.778 4.897 4.120 -0.002 0.000 0.312 77 V C -1.156 174.889 176.094 -0.082 0.000 1.115 77 V CA -1.030 61.212 62.300 -0.097 0.000 0.998 77 V CB 1.512 33.097 31.823 -0.397 0.000 1.042 77 V HN 0.216 nan 8.190 nan 0.000 0.433 78 V N 2.151 122.023 119.914 -0.071 0.000 2.378 78 V HA 0.851 4.970 4.120 -0.002 0.000 0.288 78 V C 0.474 176.534 176.094 -0.057 0.000 1.016 78 V CA 0.213 62.486 62.300 -0.045 0.000 0.840 78 V CB 1.110 32.919 31.823 -0.024 0.000 0.994 78 V HN 1.403 nan 8.190 nan 0.000 0.431 79 A N 4.241 127.034 122.820 -0.046 0.000 2.340 79 A HA 0.927 5.246 4.320 -0.002 0.000 0.331 79 A C -0.519 177.084 177.584 0.032 0.000 1.140 79 A CA -0.513 51.529 52.037 0.007 0.000 0.801 79 A CB 1.609 20.650 19.000 0.069 0.000 1.234 79 A HN 0.684 nan 8.150 nan 0.000 0.469 80 E N 2.192 122.418 120.200 0.043 0.000 2.291 80 E HA 0.374 4.723 4.350 -0.002 0.000 0.276 80 E C -0.644 175.980 176.600 0.040 0.000 0.896 80 E CA -0.157 56.263 56.400 0.033 0.000 0.774 80 E CB 1.529 31.241 29.700 0.021 0.000 1.227 80 E HN 0.813 nan 8.360 nan 0.000 0.413 81 D N 2.668 123.088 120.400 0.033 0.000 3.321 81 D HA -0.289 4.350 4.640 -0.002 0.000 0.178 81 D C 0.223 176.549 176.300 0.043 0.000 1.208 81 D CA 2.271 56.289 54.000 0.030 0.000 1.074 81 D CB -0.568 40.247 40.800 0.025 0.000 0.560 81 D HN 0.716 nan 8.370 nan 0.000 0.618 82 D N 0.459 120.885 120.400 0.044 0.000 2.325 82 D HA 0.068 4.707 4.640 -0.002 0.000 0.234 82 D C -0.018 176.335 176.300 0.088 0.000 1.122 82 D CA -0.128 53.908 54.000 0.059 0.000 0.850 82 D CB -0.609 40.218 40.800 0.044 0.000 0.921 82 D HN 0.243 nan 8.370 nan 0.000 0.513 83 N N -0.221 118.527 118.700 0.080 0.000 2.430 83 N HA 0.343 5.082 4.740 -0.002 0.000 0.298 83 N C -1.002 174.559 175.510 0.084 0.000 1.130 83 N CA -0.657 52.441 53.050 0.080 0.000 0.894 83 N CB 2.529 41.047 38.487 0.051 0.000 1.209 83 N HN -0.142 nan 8.380 nan 0.000 0.503 84 V N 2.597 122.552 119.914 0.070 0.000 2.313 84 V HA 0.218 4.337 4.120 -0.002 0.000 0.278 84 V C 1.329 177.431 176.094 0.014 0.000 1.017 84 V CA -0.375 61.949 62.300 0.039 0.000 0.823 84 V CB 0.883 32.735 31.823 0.048 0.000 1.010 84 V HN 0.556 nan 8.190 nan 0.000 0.443 85 L N 3.434 124.657 121.223 -0.001 0.000 2.270 85 L HA 0.487 4.826 4.340 -0.002 0.000 0.210 85 L C 0.941 177.797 176.870 -0.023 0.000 1.104 85 L CA 0.910 55.743 54.840 -0.010 0.000 0.804 85 L CB -0.031 42.020 42.059 -0.013 0.000 0.937 85 L HN 0.730 nan 8.230 nan 0.000 0.450 86 A N -1.303 121.502 122.820 -0.024 0.000 2.566 86 A HA 0.682 5.001 4.320 -0.002 0.000 0.290 86 A C -1.067 176.515 177.584 -0.005 0.000 1.071 86 A CA -0.253 51.768 52.037 -0.028 0.000 0.658 86 A CB 1.785 20.754 19.000 -0.050 0.000 1.285 86 A HN -0.125 nan 8.150 nan 0.000 0.427 87 S N -1.240 114.471 115.700 0.018 0.000 2.588 87 S HA 0.916 5.385 4.470 -0.002 0.000 0.269 87 S C -1.157 173.503 174.600 0.100 0.000 1.157 87 S CA 0.394 58.642 58.200 0.080 0.000 0.824 87 S CB 1.520 64.794 63.200 0.123 0.000 1.126 87 S HN 2.608 nan 8.310 nan 0.000 0.464 88 A N 1.744 124.672 122.820 0.181 0.000 2.612 88 A HA 0.819 5.138 4.320 -0.002 0.000 0.293 88 A C -1.793 175.998 177.584 0.344 0.000 1.075 88 A CA -0.645 51.498 52.037 0.177 0.000 0.680 88 A CB 1.650 20.671 19.000 0.035 0.000 1.279 88 A HN 0.729 nan 8.150 nan 0.000 0.411 89 Q N -0.468 119.512 119.800 0.300 0.000 2.389 89 Q HA 0.648 4.987 4.340 -0.002 0.000 0.277 89 Q C -1.851 174.333 176.000 0.308 0.000 1.082 89 Q CA -0.825 55.189 55.803 0.351 0.000 0.810 89 Q CB 2.934 31.817 28.738 0.243 0.000 1.374 89 Q HN 0.609 nan 8.270 nan 0.000 0.422 90 L N 1.248 122.692 121.223 0.369 0.000 2.372 90 L HA 0.437 4.776 4.340 -0.002 0.000 0.273 90 L C -1.062 175.887 176.870 0.132 0.000 0.989 90 L CA -0.017 54.974 54.840 0.252 0.000 0.841 90 L CB 1.944 44.224 42.059 0.368 0.000 1.225 90 L HN 0.568 nan 8.230 nan 0.000 0.414 91 S N 6.160 121.909 115.700 0.082 0.000 2.409 91 S HA 0.490 4.959 4.470 -0.002 0.000 0.308 91 S C -0.200 174.427 174.600 0.044 0.000 1.080 91 S CA -0.602 57.630 58.200 0.052 0.000 1.081 91 S CB -0.428 62.805 63.200 0.054 0.000 1.009 91 S HN 0.568 nan 8.310 nan 0.000 0.502 92 L N 4.912 126.147 121.223 0.021 0.000 2.418 92 L HA 0.273 4.612 4.340 -0.002 0.000 0.274 92 L C 0.972 177.870 176.870 0.047 0.000 1.135 92 L CA -0.686 54.169 54.840 0.026 0.000 0.870 92 L CB 0.168 42.215 42.059 -0.020 0.000 1.154 92 L HN 0.615 nan 8.230 nan 0.000 0.462 93 C N 4.171 123.513 119.300 0.071 0.000 2.662 93 C HA 0.078 4.537 4.460 -0.002 0.000 0.420 93 C C 1.311 176.332 174.990 0.053 0.000 1.314 93 C CA -0.344 58.715 59.018 0.069 0.000 1.963 93 C CB 0.202 27.993 27.740 0.084 0.000 2.686 93 C HN 0.844 nan 8.230 nan 0.000 0.609 94 Q N 2.450 122.276 119.800 0.043 0.000 2.171 94 Q HA 0.165 4.504 4.340 -0.002 0.000 0.218 94 Q C 0.055 176.073 176.000 0.029 0.000 0.822 94 Q CA 0.090 55.914 55.803 0.035 0.000 0.987 94 Q CB 0.116 28.870 28.738 0.028 0.000 1.144 94 Q HN 0.728 nan 8.270 nan 0.000 0.494 95 K N 1.752 122.170 120.400 0.029 0.000 2.401 95 K HA 0.069 4.388 4.320 -0.002 0.000 0.278 95 K C -1.679 174.933 176.600 0.020 0.000 1.018 95 K CA -1.353 54.947 56.287 0.022 0.000 0.981 95 K CB 0.651 33.162 32.500 0.019 0.000 0.933 95 K HN -0.225 nan 8.250 nan 0.000 0.477 96 P HA -0.239 nan 4.420 nan 0.000 0.217 96 P C 0.171 177.479 177.300 0.013 0.000 1.148 96 P CA 1.483 64.591 63.100 0.014 0.000 0.834 96 P CB 0.020 31.726 31.700 0.011 0.000 0.783 97 N N -2.509 116.197 118.700 0.010 0.000 2.238 97 N HA 0.128 4.867 4.740 -0.002 0.000 0.222 97 N C 1.060 176.574 175.510 0.007 0.000 1.133 97 N CA -0.054 53.000 53.050 0.006 0.000 0.854 97 N CB 0.023 38.509 38.487 -0.000 0.000 1.041 97 N HN -0.031 nan 8.380 nan 0.000 0.510 98 G N 0.311 109.120 108.800 0.015 0.000 3.651 98 G HA2 0.177 4.136 3.960 -0.002 0.000 0.279 98 G HA3 0.177 4.136 3.960 -0.002 0.000 0.279 98 G C 0.930 175.852 174.900 0.036 0.000 1.024 98 G CA -0.318 44.794 45.100 0.020 0.000 0.813 98 G HN 0.172 nan 8.290 nan 0.000 0.518 99 L N 0.152 121.397 121.223 0.036 0.000 2.549 99 L HA -0.015 4.324 4.340 -0.002 0.000 0.230 99 L C 2.284 179.188 176.870 0.058 0.000 1.162 99 L CA 0.599 55.469 54.840 0.049 0.000 0.834 99 L CB -0.166 41.920 42.059 0.044 0.000 0.947 99 L HN 0.350 nan 8.230 nan 0.000 0.452 100 N N 0.936 119.664 118.700 0.047 0.000 2.412 100 N HA -0.039 4.700 4.740 -0.002 0.000 0.184 100 N C 0.673 176.225 175.510 0.071 0.000 1.101 100 N CA -0.130 52.951 53.050 0.052 0.000 0.881 100 N CB 0.526 39.031 38.487 0.029 0.000 0.969 100 N HN 0.447 nan 8.380 nan 0.000 0.459 101 R N -0.252 120.297 120.500 0.081 0.000 2.919 101 R HA 0.796 5.135 4.340 -0.002 0.000 0.260 101 R C -1.497 174.892 176.300 0.148 0.000 1.067 101 R CA -0.828 55.346 56.100 0.124 0.000 1.003 101 R CB 1.743 32.115 30.300 0.120 0.000 1.192 101 R HN -0.095 nan 8.270 nan 0.000 0.488 102 A N 0.779 123.712 122.820 0.188 0.000 2.589 102 A HA 0.357 4.676 4.320 -0.002 0.000 0.296 102 A C -1.638 175.968 177.584 0.037 0.000 1.062 102 A CA -0.791 51.323 52.037 0.127 0.000 0.686 102 A CB 1.984 21.041 19.000 0.096 0.000 1.282 102 A HN 0.841 nan 8.150 nan 0.000 0.404 103 E N 1.299 121.451 120.200 -0.080 0.000 2.166 103 E HA 0.560 4.909 4.350 -0.002 0.000 0.275 103 E C -1.040 175.482 176.600 -0.129 0.000 0.941 103 E CA -0.539 55.656 56.400 -0.342 0.000 0.784 103 E CB 1.461 30.970 29.700 -0.319 0.000 1.115 103 E HN 0.473 nan 8.360 nan 0.000 0.399 104 V N 5.034 124.864 119.914 -0.140 0.000 2.583 104 V HA 0.204 4.323 4.120 -0.002 0.000 0.287 104 V C 0.049 176.124 176.094 -0.032 0.000 1.051 104 V CA 0.032 62.306 62.300 -0.043 0.000 1.010 104 V CB 0.976 32.765 31.823 -0.058 0.000 0.988 104 V HN 0.742 nan 8.190 nan 0.000 0.478 105 Q N 3.171 123.000 119.800 0.048 0.000 2.522 105 Q HA 0.487 4.826 4.340 -0.002 0.000 0.285 105 Q C -0.838 175.240 176.000 0.131 0.000 0.982 105 Q CA -1.125 54.722 55.803 0.073 0.000 0.805 105 Q CB 1.532 30.322 28.738 0.087 0.000 1.457 105 Q HN 0.299 nan 8.270 nan 0.000 0.394 106 K N 0.024 120.501 120.400 0.128 0.000 3.071 106 K HA -0.194 4.125 4.320 -0.002 0.000 0.265 106 K C -0.214 176.458 176.600 0.120 0.000 1.060 106 K CA 0.635 57.016 56.287 0.158 0.000 0.767 106 K CB -1.868 30.835 32.500 0.339 0.000 1.241 106 K HN 0.720 nan 8.250 nan 0.000 0.486 110 L N 5.020 126.208 121.223 -0.058 0.000 2.514 110 L HA 0.068 4.407 4.340 -0.002 0.000 0.280 110 L C -1.191 175.651 176.870 -0.048 0.000 1.223 110 L CA -0.718 54.097 54.840 -0.041 0.000 0.864 110 L CB 0.741 42.788 42.059 -0.021 0.000 1.118 110 L HN 0.497 nan 8.230 nan 0.000 0.494 111 P HA -0.199 nan 4.420 nan 0.000 0.215 111 P C 1.454 178.734 177.300 -0.034 0.000 1.157 111 P CA 1.588 64.663 63.100 -0.042 0.000 0.874 111 P CB 0.151 31.833 31.700 -0.030 0.000 0.790 112 S N -1.577 114.110 115.700 -0.021 0.000 2.547 112 S HA 0.055 4.524 4.470 -0.002 0.000 0.235 112 S C 1.572 176.160 174.600 -0.020 0.000 0.980 112 S CA 0.876 59.066 58.200 -0.017 0.000 0.941 112 S CB -0.768 62.428 63.200 -0.007 0.000 0.763 112 S HN 0.120 nan 8.310 nan 0.000 0.532 113 A N 0.636 123.438 122.820 -0.029 0.000 2.538 113 A HA 0.421 4.740 4.320 -0.002 0.000 0.269 113 A C 0.691 178.248 177.584 -0.044 0.000 1.231 113 A CA -0.706 51.313 52.037 -0.031 0.000 0.948 113 A CB 0.248 19.232 19.000 -0.028 0.000 1.110 113 A HN 0.366 nan 8.150 nan 0.000 0.529 114 R N -0.976 119.492 120.500 -0.053 0.000 2.637 114 R HA 0.434 4.773 4.340 -0.002 0.000 0.269 114 R C 1.159 177.430 176.300 -0.049 0.000 1.089 114 R CA 0.591 56.650 56.100 -0.069 0.000 1.177 114 R CB 0.300 30.550 30.300 -0.083 0.000 1.091 114 R HN 0.655 nan 8.270 nan 0.000 0.540 115 G N 0.999 109.770 108.800 -0.049 0.000 2.179 115 G HA2 -0.327 3.632 3.960 -0.002 0.000 0.257 115 G HA3 -0.327 3.632 3.960 -0.002 0.000 0.257 115 G C 0.581 175.472 174.900 -0.016 0.000 1.010 115 G CA 0.446 45.531 45.100 -0.025 0.000 0.736 115 G HN 0.632 nan 8.290 nan 0.000 0.513 116 R N -0.662 119.827 120.500 -0.019 0.000 2.437 116 R HA 0.408 4.747 4.340 -0.002 0.000 0.257 116 R C 1.893 178.189 176.300 -0.006 0.000 0.927 116 R CA 0.626 56.718 56.100 -0.013 0.000 1.078 116 R CB 0.471 30.761 30.300 -0.016 0.000 1.161 116 R HN 1.213 nan 8.270 nan 0.000 0.529 117 G N 0.952 109.753 108.800 0.002 0.000 2.157 117 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.239 117 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.239 117 G C 0.680 175.586 174.900 0.010 0.000 0.982 117 G CA 0.034 45.144 45.100 0.016 0.000 0.650 117 G HN 0.211 nan 8.290 nan 0.000 0.527 118 L N 0.372 121.587 121.223 -0.013 0.000 2.056 118 L HA 0.105 4.444 4.340 -0.002 0.000 0.207 118 L C 3.105 179.955 176.870 -0.033 0.000 1.078 118 L CA 1.728 56.552 54.840 -0.028 0.000 0.749 118 L CB -0.801 41.231 42.059 -0.045 0.000 0.901 118 L HN 0.325 nan 8.230 nan 0.000 0.433 119 G N -0.088 108.675 108.800 -0.061 0.000 2.440 119 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.218 119 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.218 119 G C 1.751 176.772 174.900 0.202 0.000 1.154 119 G CA 0.778 45.827 45.100 -0.086 0.000 0.767 119 G HN 0.259 nan 8.290 nan 0.000 0.552 120 R N 0.089 120.730 120.500 0.235 0.000 2.081 120 R HA -0.092 4.247 4.340 -0.002 0.000 0.235 120 R C 2.575 178.900 176.300 0.041 0.000 1.131 120 R CA 1.853 58.026 56.100 0.123 0.000 0.960 120 R CB -0.392 29.936 30.300 0.047 0.000 0.856 120 R HN 0.504 nan 8.270 nan 0.000 0.436 121 Q N 0.337 120.147 119.800 0.016 0.000 2.084 121 Q HA -0.094 4.245 4.340 -0.002 0.000 0.202 121 Q C 0.699 176.662 176.000 -0.062 0.000 0.978 121 Q CA 1.067 56.859 55.803 -0.018 0.000 0.844 121 Q CB -0.031 28.698 28.738 -0.015 0.000 0.898 121 Q HN 0.303 nan 8.270 nan 0.000 0.426 125 E N 1.634 121.745 120.200 -0.148 0.000 2.107 125 E HA 0.001 4.350 4.350 -0.002 0.000 0.191 125 E C 1.950 178.395 176.600 -0.258 0.000 0.982 125 E CA 0.950 57.247 56.400 -0.171 0.000 0.809 125 E CB -0.048 29.518 29.700 -0.223 0.000 0.756 125 E HN 0.059 nan 8.360 nan 0.000 0.459 126 V N 1.146 120.771 119.914 -0.482 0.000 2.332 126 V HA -0.278 3.841 4.120 -0.002 0.000 0.248 126 V C 2.006 178.052 176.094 -0.080 0.000 1.055 126 V CA 2.321 64.340 62.300 -0.467 0.000 1.038 126 V CB -0.520 31.036 31.823 -0.445 0.000 0.651 126 V HN 0.329 nan 8.190 nan 0.000 0.450 127 E N -0.553 119.634 120.200 -0.022 0.000 2.106 127 E HA -0.258 4.091 4.350 -0.002 0.000 0.192 127 E C 2.305 178.944 176.600 0.065 0.000 0.984 127 E CA 1.128 57.556 56.400 0.047 0.000 0.806 127 E CB -0.162 29.563 29.700 0.043 0.000 0.750 127 E HN 0.638 nan 8.360 nan 0.000 0.458 128 Q N 0.344 120.176 119.800 0.053 0.000 2.030 128 Q HA -0.166 4.173 4.340 -0.002 0.000 0.204 128 Q C 2.343 178.430 176.000 0.144 0.000 0.986 128 Q CA 1.548 57.401 55.803 0.083 0.000 0.843 128 Q CB 0.045 28.829 28.738 0.076 0.000 0.904 128 Q HN 0.156 nan 8.270 nan 0.000 0.420 129 V N 0.530 120.572 119.914 0.212 0.000 2.427 129 V HA -0.240 3.879 4.120 -0.002 0.000 0.248 129 V C 2.180 178.485 176.094 0.351 0.000 1.051 129 V CA 1.577 64.079 62.300 0.336 0.000 1.048 129 V CB -0.916 31.235 31.823 0.546 0.000 0.666 129 V HN 0.408 nan 8.190 nan 0.000 0.456 130 A N -0.116 122.855 122.820 0.251 0.000 1.940 130 A HA -0.170 4.149 4.320 -0.002 0.000 0.219 130 A C 2.414 180.117 177.584 0.198 0.000 1.176 130 A CA 2.102 54.268 52.037 0.214 0.000 0.631 130 A CB -0.655 18.437 19.000 0.153 0.000 0.814 130 A HN 0.336 nan 8.150 nan 0.000 0.446 131 V N 0.189 120.195 119.914 0.153 0.000 2.295 131 V HA -0.282 3.837 4.120 -0.002 0.000 0.246 131 V C 2.412 178.571 176.094 0.108 0.000 1.049 131 V CA 2.365 64.732 62.300 0.112 0.000 1.024 131 V CB -0.646 31.225 31.823 0.080 0.000 0.648 131 V HN 0.566 nan 8.190 nan 0.000 0.447 132 K N -0.885 119.587 120.400 0.119 0.000 2.211 132 K HA -0.155 4.164 4.320 -0.002 0.000 0.204 132 K C 1.674 178.259 176.600 -0.025 0.000 1.047 132 K CA 1.173 57.487 56.287 0.045 0.000 0.935 132 K CB -0.225 32.298 32.500 0.039 0.000 0.728 132 K HN 0.606 nan 8.250 nan 0.000 0.452 133 H N 0.597 119.712 119.070 0.076 0.000 2.538 133 H HA 0.148 4.703 4.556 -0.002 0.000 0.286 133 H C -0.275 175.089 175.328 0.060 0.000 1.035 133 H CA 0.153 56.241 56.048 0.068 0.000 1.169 133 H CB 0.300 30.111 29.762 0.081 0.000 1.417 133 H HN 0.078 nan 8.280 nan 0.000 0.567 134 K N 1.267 121.742 120.400 0.126 0.000 3.096 134 K HA -0.152 4.167 4.320 -0.002 0.000 0.266 134 K C -0.578 176.082 176.600 0.101 0.000 1.043 134 K CA 0.250 56.592 56.287 0.090 0.000 0.758 134 K CB -0.539 31.999 32.500 0.063 0.000 1.260 134 K HN 0.210 nan 8.250 nan 0.000 0.481 135 R N -0.156 120.417 120.500 0.121 0.000 2.265 135 R HA 0.192 4.531 4.340 -0.002 0.000 0.328 135 R C 1.235 177.592 176.300 0.096 0.000 0.969 135 R CA 0.074 56.241 56.100 0.112 0.000 0.832 135 R CB 1.432 31.811 30.300 0.131 0.000 1.139 135 R HN 0.328 nan 8.270 nan 0.000 0.457 136 G N 1.925 110.771 108.800 0.077 0.000 2.744 136 G HA2 0.018 3.977 3.960 -0.002 0.000 0.211 136 G HA3 0.018 3.977 3.960 -0.002 0.000 0.211 136 G C 0.068 175.016 174.900 0.081 0.000 1.146 136 G CA 0.213 45.353 45.100 0.067 0.000 0.787 136 G HN 0.362 nan 8.290 nan 0.000 0.534 137 L N 0.880 122.161 121.223 0.096 0.000 2.381 137 L HA 0.649 4.988 4.340 -0.002 0.000 0.274 137 L C -1.178 175.810 176.870 0.197 0.000 0.988 137 L CA -0.840 54.078 54.840 0.130 0.000 0.824 137 L CB 1.762 43.863 42.059 0.069 0.000 1.263 137 L HN -0.126 nan 8.230 nan 0.000 0.410 138 L N 6.015 127.385 121.223 0.245 0.000 2.313 138 L HA 0.599 4.938 4.340 -0.002 0.000 0.283 138 L C -0.711 176.372 176.870 0.354 0.000 1.013 138 L CA -0.756 54.238 54.840 0.257 0.000 0.816 138 L CB 1.396 43.614 42.059 0.265 0.000 1.236 138 L HN 0.729 nan 8.230 nan 0.000 0.419 139 H N 3.282 122.464 119.070 0.188 0.000 2.865 139 H HA 0.871 5.427 4.556 -0.001 0.000 0.372 139 H C -1.288 174.097 175.328 0.094 0.000 1.173 139 H CA -1.068 55.092 56.048 0.188 0.000 1.147 139 H CB 2.406 32.245 29.762 0.129 0.000 1.805 139 H HN 0.496 nan 8.280 nan 0.000 0.553 140 L N -0.998 120.209 121.223 -0.026 0.000 2.892 140 L HA 0.547 4.886 4.340 -0.002 0.000 0.269 140 L C -1.666 175.171 176.870 -0.054 0.000 1.058 140 L CA -0.903 53.842 54.840 -0.158 0.000 0.923 140 L CB 2.190 44.059 42.059 -0.315 0.000 1.518 140 L HN 0.863 nan 8.230 nan 0.000 0.402 141 D N -1.029 119.314 120.400 -0.095 0.000 2.732 141 D HA 0.665 5.304 4.640 -0.002 0.000 0.229 141 D C -1.336 174.902 176.300 -0.102 0.000 1.152 141 D CA -0.280 53.668 54.000 -0.088 0.000 0.854 141 D CB 2.705 43.398 40.800 -0.177 0.000 1.590 141 D HN 0.755 nan 8.370 nan 0.000 0.468 142 T N -0.560 113.955 114.554 -0.065 0.000 2.889 142 T HA 0.172 4.521 4.350 -0.002 0.000 0.315 142 T C -1.272 173.422 174.700 -0.011 0.000 1.291 142 T CA -0.628 61.453 62.100 -0.032 0.000 1.028 142 T CB 1.806 70.675 68.868 0.002 0.000 1.235 142 T HN 0.484 nan 8.240 nan 0.000 0.491 143 E N 1.904 122.092 120.200 -0.021 0.000 2.652 143 E HA 0.283 4.632 4.350 -0.002 0.000 0.255 143 E C 0.169 176.770 176.600 0.003 0.000 0.952 143 E CA -0.124 56.258 56.400 -0.031 0.000 0.947 143 E CB 0.374 30.006 29.700 -0.115 0.000 0.912 143 E HN 0.702 nan 8.360 nan 0.000 0.489 144 A N 3.455 126.300 122.820 0.042 0.000 2.462 144 A HA 0.414 4.733 4.320 -0.002 0.000 0.243 144 A C 1.273 178.890 177.584 0.056 0.000 1.076 144 A CA 0.436 52.518 52.037 0.075 0.000 0.773 144 A CB 0.193 19.246 19.000 0.089 0.000 1.010 144 A HN 1.037 nan 8.150 nan 0.000 0.493 145 G N 1.002 109.838 108.800 0.061 0.000 2.168 145 G HA2 -0.211 3.747 3.960 -0.002 0.000 0.263 145 G HA3 -0.211 3.747 3.960 -0.002 0.000 0.263 145 G C 0.617 175.520 174.900 0.005 0.000 0.977 145 G CA 1.181 46.305 45.100 0.041 0.000 0.659 145 G HN 2.123 nan 8.290 nan 0.000 0.533 146 S N -1.352 114.338 115.700 -0.016 0.000 2.669 146 S HA 0.632 5.101 4.470 -0.002 0.000 0.270 146 S C 1.482 176.062 174.600 -0.034 0.000 1.225 146 S CA 0.024 58.195 58.200 -0.048 0.000 0.991 146 S CB 2.006 65.160 63.200 -0.078 0.000 0.987 146 S HN 0.660 nan 8.310 nan 0.000 0.552 147 V N 1.433 121.315 119.914 -0.053 0.000 2.392 147 V HA -0.169 3.950 4.120 -0.002 0.000 0.249 147 V C 2.941 179.003 176.094 -0.054 0.000 1.059 147 V CA 2.352 64.621 62.300 -0.052 0.000 1.051 147 V CB -1.714 30.063 31.823 -0.077 0.000 0.658 147 V HN 0.994 nan 8.190 nan 0.000 0.455 148 A N -0.354 122.419 122.820 -0.078 0.000 1.972 148 A HA -0.277 4.042 4.320 -0.002 0.000 0.219 148 A C 2.266 179.865 177.584 0.024 0.000 1.169 148 A CA 1.991 53.981 52.037 -0.078 0.000 0.635 148 A CB -0.439 18.537 19.000 -0.040 0.000 0.810 148 A HN 0.672 nan 8.150 nan 0.000 0.446 149 E N -0.199 120.009 120.200 0.012 0.000 2.152 149 E HA -0.003 4.346 4.350 -0.002 0.000 0.192 149 E C 1.984 178.565 176.600 -0.032 0.000 0.983 149 E CA 0.870 57.252 56.400 -0.031 0.000 0.818 149 E CB -0.243 29.485 29.700 0.047 0.000 0.758 149 E HN 0.514 nan 8.360 nan 0.000 0.467 150 A N 0.534 123.354 122.820 0.001 0.000 1.930 150 A HA -0.121 4.198 4.320 -0.002 0.000 0.217 150 A C 1.960 179.529 177.584 -0.024 0.000 1.175 150 A CA 1.070 53.108 52.037 0.002 0.000 0.627 150 A CB -0.802 18.203 19.000 0.008 0.000 0.815 150 A HN 0.535 nan 8.150 nan 0.000 0.443 151 F N -0.530 119.290 119.950 -0.217 0.000 2.102 151 F HA -0.191 4.336 4.527 -0.001 0.000 0.298 151 F C 2.088 177.666 175.800 -0.371 0.000 1.105 151 F CA 1.760 59.567 58.000 -0.322 0.000 1.239 151 F CB -0.482 38.237 39.000 -0.467 0.000 0.991 151 F HN 0.304 nan 8.300 nan 0.000 0.474 152 Y N 0.251 120.383 120.300 -0.279 0.000 2.224 152 Y HA -0.216 4.333 4.550 -0.002 0.000 0.289 152 Y C 2.739 178.488 175.900 -0.252 0.000 1.146 152 Y CA 1.353 59.168 58.100 -0.474 0.000 1.182 152 Y CB -0.629 37.406 38.460 -0.709 0.000 0.983 152 Y HN 0.060 nan 8.280 nan 0.000 0.524 153 S N -0.003 115.674 115.700 -0.038 0.000 2.355 153 S HA -0.215 4.254 4.470 -0.002 0.000 0.222 153 S C 2.323 176.912 174.600 -0.019 0.000 1.031 153 S CA 0.936 59.181 58.200 0.074 0.000 0.993 153 S CB -0.688 62.566 63.200 0.090 0.000 0.859 153 S HN 0.518 nan 8.310 nan 0.000 0.453 154 A N 0.842 123.600 122.820 -0.105 0.000 2.032 154 A HA -0.032 4.287 4.320 -0.002 0.000 0.221 154 A C 1.573 179.053 177.584 -0.172 0.000 1.165 154 A CA 1.202 53.158 52.037 -0.136 0.000 0.645 154 A CB -0.424 18.478 19.000 -0.162 0.000 0.807 154 A HN 0.382 nan 8.150 nan 0.000 0.453 155 L N -1.611 119.476 121.223 -0.227 0.000 2.685 155 L HA 0.437 4.776 4.340 -0.002 0.000 0.233 155 L C 1.454 178.325 176.870 0.002 0.000 1.173 155 L CA 0.671 55.420 54.840 -0.152 0.000 0.961 155 L CB -0.592 41.315 42.059 -0.253 0.000 1.217 155 L HN 0.652 nan 8.230 nan 0.000 0.478 156 A N -2.530 120.283 122.820 -0.012 0.000 2.847 156 A HA -0.309 4.010 4.320 -0.002 0.000 0.263 156 A C 0.235 177.767 177.584 -0.086 0.000 1.391 156 A CA 0.624 52.632 52.037 -0.048 0.000 0.866 156 A CB -2.797 16.141 19.000 -0.104 0.000 1.057 156 A HN 0.263 nan 8.150 nan 0.000 0.673 157 Y N 0.244 120.523 120.300 -0.034 0.000 2.336 157 Y HA 0.411 4.961 4.550 -0.001 0.000 0.331 157 Y C 1.469 177.350 175.900 -0.031 0.000 1.211 157 Y CA 1.087 59.177 58.100 -0.016 0.000 1.346 157 Y CB 0.717 39.238 38.460 0.100 0.000 1.271 157 Y HN 0.299 nan 8.280 nan 0.000 0.538 158 T N 5.041 119.426 114.554 -0.283 0.000 2.771 158 T HA 0.235 4.584 4.350 -0.002 0.000 0.291 158 T C -0.005 174.448 174.700 -0.412 0.000 0.954 158 T CA -0.757 61.079 62.100 -0.440 0.000 1.045 158 T CB 0.205 68.518 68.868 -0.925 0.000 0.917 158 T HN 0.437 nan 8.240 nan 0.000 0.484 159 R N 3.404 123.635 120.500 -0.448 0.000 2.389 159 R HA 0.303 4.642 4.340 -0.002 0.000 0.295 159 R C 0.282 176.354 176.300 -0.381 0.000 1.075 159 R CA -0.239 55.328 56.100 -0.889 0.000 1.005 159 R CB 0.407 30.265 30.300 -0.738 0.000 0.987 159 R HN 0.471 nan 8.270 nan 0.000 0.452 160 V N 3.444 123.186 119.914 -0.288 0.000 2.672 160 V HA 0.317 4.436 4.120 -0.002 0.000 0.242 160 V C 1.054 177.098 176.094 -0.084 0.000 1.059 160 V CA 1.248 63.508 62.300 -0.067 0.000 1.081 160 V CB 0.174 32.022 31.823 0.043 0.000 0.752 160 V HN 1.058 nan 8.190 nan 0.000 0.472 161 G N -0.562 108.165 108.800 -0.121 0.000 2.343 161 G HA2 0.299 4.258 3.960 -0.002 0.000 0.289 161 G HA3 0.299 4.258 3.960 -0.002 0.000 0.289 161 G C -1.708 173.156 174.900 -0.060 0.000 1.295 161 G CA -0.702 44.354 45.100 -0.073 0.000 0.869 161 G HN 0.184 nan 8.290 nan 0.000 0.522 162 E N -1.152 119.030 120.200 -0.029 0.000 2.339 162 E HA 0.724 5.073 4.350 -0.002 0.000 0.262 162 E C -0.989 175.608 176.600 -0.005 0.000 0.934 162 E CA -0.858 55.530 56.400 -0.020 0.000 0.802 162 E CB 2.668 32.371 29.700 0.005 0.000 1.275 162 E HN 0.332 nan 8.360 nan 0.000 0.427 163 L N 2.498 123.720 121.223 -0.002 0.000 2.372 163 L HA 0.415 4.754 4.340 -0.002 0.000 0.274 163 L C -2.381 174.552 176.870 0.106 0.000 0.988 163 L CA -2.113 52.768 54.840 0.068 0.000 0.833 163 L CB 1.767 43.910 42.059 0.139 0.000 1.236 163 L HN 0.255 nan 8.230 nan 0.000 0.410 164 P HA 0.120 nan 4.420 nan 0.000 0.275 164 P C 0.659 178.022 177.300 0.104 0.000 1.228 164 P CA 0.252 63.402 63.100 0.083 0.000 0.786 164 P CB 1.329 33.058 31.700 0.049 0.000 0.927 165 G N 1.756 110.611 108.800 0.091 0.000 2.283 165 G HA2 -0.346 3.613 3.960 -0.002 0.000 0.280 165 G HA3 -0.346 3.613 3.960 -0.002 0.000 0.280 165 G C 0.560 175.527 174.900 0.112 0.000 1.029 165 G CA 0.550 45.694 45.100 0.073 0.000 0.840 165 G HN 0.600 nan 8.290 nan 0.000 0.505 166 Y N -0.160 120.154 120.300 0.024 0.000 2.220 166 Y HA 0.172 4.722 4.550 -0.002 0.000 0.291 166 Y C 1.959 177.869 175.900 0.016 0.000 1.129 166 Y CA 1.907 60.020 58.100 0.021 0.000 1.161 166 Y CB 0.212 38.691 38.460 0.031 0.000 0.997 166 Y HN 0.987 nan 8.280 nan 0.000 0.522 167 C N -1.367 118.076 119.300 0.239 0.000 3.288 167 C HA 0.888 5.347 4.460 -0.002 0.000 0.318 167 C C -0.621 174.448 174.990 0.131 0.000 1.356 167 C CA -1.096 58.002 59.018 0.135 0.000 1.359 167 C CB 0.827 28.679 27.740 0.188 0.000 1.688 167 C HN 0.445 nan 8.230 nan 0.000 0.467 168 A N 1.238 124.106 122.820 0.080 0.000 2.337 168 A HA 0.878 5.197 4.320 -0.002 0.000 0.329 168 A C 0.341 177.978 177.584 0.087 0.000 1.146 168 A CA 0.057 52.156 52.037 0.103 0.000 0.800 168 A CB 0.601 19.629 19.000 0.046 0.000 1.220 168 A HN 1.508 nan 8.150 nan 0.000 0.472 169 T N 0.791 115.428 114.554 0.139 0.000 2.766 169 T HA 0.302 4.651 4.350 -0.002 0.000 0.295 169 T C -1.891 172.818 174.700 0.016 0.000 1.024 169 T CA -0.914 61.209 62.100 0.039 0.000 1.018 169 T CB -0.050 68.835 68.868 0.029 0.000 1.002 169 T HN 0.359 nan 8.240 nan 0.000 0.532 170 P HA -0.127 nan 4.420 nan 0.000 0.217 170 P C 1.068 178.362 177.300 -0.010 0.000 1.148 170 P CA 1.180 64.257 63.100 -0.039 0.000 0.828 170 P CB -0.172 31.473 31.700 -0.092 0.000 0.783 171 D N -1.790 118.614 120.400 0.007 0.000 2.350 171 D HA -0.016 4.623 4.640 -0.002 0.000 0.216 171 D C 1.555 177.868 176.300 0.021 0.000 0.968 171 D CA 1.273 55.284 54.000 0.018 0.000 0.894 171 D CB -1.005 39.812 40.800 0.027 0.000 0.909 171 D HN 0.282 nan 8.370 nan 0.000 0.520 172 G N -0.005 108.810 108.800 0.025 0.000 2.218 172 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.216 172 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.216 172 G C 0.274 175.184 174.900 0.017 0.000 0.994 172 G CA -0.069 45.042 45.100 0.018 0.000 0.637 172 G HN 0.601 nan 8.290 nan 0.000 0.505 173 R N 1.018 121.539 120.500 0.035 0.000 2.347 173 R HA 0.585 4.923 4.340 -0.002 0.000 0.304 173 R C 0.423 176.712 176.300 -0.019 0.000 1.072 173 R CA -0.551 55.541 56.100 -0.013 0.000 0.980 173 R CB 0.142 30.432 30.300 -0.016 0.000 0.986 173 R HN 0.248 nan 8.270 nan 0.000 0.448 174 L N 4.163 125.330 121.223 -0.093 0.000 2.417 174 L HA 0.227 4.566 4.340 -0.002 0.000 0.268 174 L C -0.300 176.439 176.870 -0.218 0.000 1.158 174 L CA 0.082 54.889 54.840 -0.056 0.000 0.819 174 L CB 0.788 42.825 42.059 -0.037 0.000 1.112 174 L HN 0.785 nan 8.230 nan 0.000 0.458 175 H N 1.533 120.628 119.070 0.042 0.000 2.961 175 H HA 0.426 4.981 4.556 -0.002 0.000 0.371 175 H C -2.424 172.945 175.328 0.067 0.000 1.190 175 H CA -1.352 54.722 56.048 0.044 0.000 1.138 175 H CB 2.114 31.897 29.762 0.035 0.000 1.816 175 H HN 0.341 nan 8.280 nan 0.000 0.551 176 P HA 0.181 nan 4.420 nan 0.000 0.278 176 P C -0.609 176.748 177.300 0.095 0.000 1.258 176 P CA -0.507 62.668 63.100 0.124 0.000 0.811 176 P CB 1.015 32.764 31.700 0.082 0.000 1.063 177 T N -0.011 114.535 114.554 -0.013 0.000 2.888 177 T HA 0.709 5.058 4.350 -0.002 0.000 0.284 177 T C -1.135 173.498 174.700 -0.112 0.000 1.017 177 T CA -0.513 61.502 62.100 -0.142 0.000 1.022 177 T CB 0.307 68.842 68.868 -0.556 0.000 1.013 177 T HN 0.345 nan 8.240 nan 0.000 0.465 178 A N 4.692 127.496 122.820 -0.026 0.000 2.318 178 A HA 0.706 5.025 4.320 -0.002 0.000 0.324 178 A C -0.359 177.275 177.584 0.082 0.000 1.170 178 A CA -0.723 51.342 52.037 0.047 0.000 0.810 178 A CB 0.466 19.590 19.000 0.207 0.000 1.198 178 A HN 0.735 nan 8.150 nan 0.000 0.484 179 I N 2.342 122.902 120.570 -0.018 0.000 2.395 179 I HA 0.306 4.475 4.170 -0.002 0.000 0.289 179 I C -0.649 175.444 176.117 -0.040 0.000 1.023 179 I CA 0.163 61.474 61.300 0.018 0.000 1.350 179 I CB -0.041 37.959 38.000 0.000 0.000 1.409 179 I HN 0.594 nan 8.210 nan 0.000 0.507 180 Y N 6.256 126.578 120.300 0.036 0.000 2.576 180 Y HA 0.651 5.201 4.550 -0.000 0.000 0.346 180 Y C -0.114 175.932 175.900 0.242 0.000 1.018 180 Y CA -0.788 57.350 58.100 0.064 0.000 1.050 180 Y CB 2.293 40.703 38.460 -0.085 0.000 1.280 180 Y HN 0.492 nan 8.280 nan 0.000 0.474 181 F N -0.335 119.791 119.950 0.293 0.000 2.741 181 F HA 0.758 5.283 4.527 -0.003 0.000 0.313 181 F C -2.035 173.838 175.800 0.122 0.000 1.153 181 F CA -1.316 56.836 58.000 0.253 0.000 0.931 181 F CB 1.980 41.064 39.000 0.140 0.000 1.335 181 F HN 0.335 nan 8.300 nan 0.000 0.460 182 K N 1.274 121.803 120.400 0.215 0.000 2.535 182 K HA 0.533 4.852 4.320 -0.002 0.000 0.251 182 K C -1.753 174.972 176.600 0.209 0.000 0.942 182 K CA -0.494 55.720 56.287 -0.121 0.000 0.798 182 K CB 2.417 34.511 32.500 -0.677 0.000 1.267 182 K HN 0.898 nan 8.250 nan 0.000 0.434 183 T N 4.492 119.170 114.554 0.207 0.000 2.806 183 T HA 0.368 4.717 4.350 -0.002 0.000 0.290 183 T C 0.165 174.899 174.700 0.056 0.000 0.966 183 T CA -0.508 61.689 62.100 0.163 0.000 1.060 183 T CB 0.449 69.419 68.868 0.170 0.000 0.927 183 T HN 0.369 nan 8.240 nan 0.000 0.485 184 L N 0.000 121.255 121.223 0.053 0.000 2.949 184 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 184 L CA 0.000 54.858 54.840 0.029 0.000 0.813 184 L CB 0.000 42.087 42.059 0.046 0.000 0.961 184 L HN 0.000 nan 8.230 nan 0.000 0.502