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 2e5l_1_Q DATA FIRST_RESID 2 DATA SEQUENCE PKKVLTGVVV SDKMQKTVTV LVERQFPHPL YGKVIKRSKK YLAHDPEEKY DATA SEQUENCE KLGDVVEIIE SRPISKRKRF RVLRLVESGR MDLVEKYLIR RQNYQSLSKR DATA SEQUENCE GGKA 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.300 177.300 -0.001 0.000 1.155 2 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 2 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 3 K N 1.807 122.207 120.400 0.001 0.000 2.447 3 K HA 0.204 4.524 4.320 0.000 0.000 0.281 3 K C 0.392 177.006 176.600 0.022 0.000 1.031 3 K CA -0.383 55.910 56.287 0.009 0.000 1.019 3 K CB 0.682 33.187 32.500 0.008 0.000 0.918 3 K HN 0.208 nan 8.250 nan 0.000 0.476 4 K N 2.216 122.641 120.400 0.042 0.000 2.489 4 K HA 0.034 4.354 4.320 0.000 0.000 0.278 4 K C -0.937 175.676 176.600 0.023 0.000 1.000 4 K CA 0.113 56.422 56.287 0.038 0.000 1.012 4 K CB 0.588 33.127 32.500 0.064 0.000 0.903 4 K HN 0.285 nan 8.250 nan 0.000 0.485 5 V N 6.123 126.017 119.914 -0.034 0.000 2.588 5 V HA 0.483 4.603 4.120 0.000 0.000 0.304 5 V C -0.327 175.692 176.094 -0.126 0.000 1.042 5 V CA -0.871 61.386 62.300 -0.072 0.000 0.877 5 V CB 1.367 33.163 31.823 -0.045 0.000 0.996 5 V HN 0.650 nan 8.190 nan 0.000 0.425 6 L N 2.853 123.954 121.223 -0.205 0.000 2.279 6 L HA 0.845 5.185 4.340 0.000 0.000 0.262 6 L C -0.255 176.520 176.870 -0.158 0.000 1.019 6 L CA -0.563 54.152 54.840 -0.208 0.000 0.823 6 L CB 2.826 44.665 42.059 -0.368 0.000 1.358 6 L HN 0.623 nan 8.230 nan 0.000 0.432 7 T N -0.330 114.161 114.554 -0.105 0.000 2.886 7 T HA 0.800 5.150 4.350 0.000 0.000 0.292 7 T C -0.215 174.452 174.700 -0.056 0.000 1.012 7 T CA -0.641 61.411 62.100 -0.080 0.000 0.982 7 T CB 2.106 70.944 68.868 -0.051 0.000 1.018 7 T HN 0.930 nan 8.240 nan 0.000 0.451 8 G N 0.562 109.325 108.800 -0.062 0.000 2.490 8 G HA2 0.586 4.546 3.960 0.000 0.000 0.308 8 G HA3 0.586 4.546 3.960 0.000 0.000 0.308 8 G C -1.908 172.961 174.900 -0.051 0.000 1.286 8 G CA -0.632 44.444 45.100 -0.041 0.000 0.825 8 G HN 0.771 nan 8.290 nan 0.000 0.479 9 V N 0.037 119.923 119.914 -0.046 0.000 2.555 9 V HA 0.550 4.670 4.120 0.000 0.000 0.302 9 V C 0.264 176.312 176.094 -0.077 0.000 1.038 9 V CA -0.898 61.370 62.300 -0.053 0.000 0.887 9 V CB 1.616 33.414 31.823 -0.041 0.000 0.991 9 V HN 0.617 nan 8.190 nan 0.000 0.434 10 V N 5.059 124.934 119.914 -0.065 0.000 2.446 10 V HA 0.061 4.181 4.120 0.000 0.000 0.276 10 V C 1.082 177.117 176.094 -0.100 0.000 1.030 10 V CA 0.921 63.181 62.300 -0.068 0.000 1.033 10 V CB 1.251 33.061 31.823 -0.021 0.000 0.993 10 V HN 0.895 nan 8.190 nan 0.000 0.477 11 V N 2.275 122.082 119.914 -0.178 0.000 3.635 11 V HA 0.395 4.515 4.120 0.000 0.000 0.266 11 V C 0.708 176.679 176.094 -0.205 0.000 1.316 11 V CA 0.583 62.724 62.300 -0.266 0.000 1.060 11 V CB 0.965 32.418 31.823 -0.617 0.000 0.820 11 V HN 0.632 nan 8.190 nan 0.000 0.447 12 S N 0.697 116.313 115.700 -0.141 0.000 2.502 12 S HA 0.640 5.110 4.470 0.000 0.000 0.304 12 S C -1.048 173.538 174.600 -0.023 0.000 1.097 12 S CA -0.264 57.895 58.200 -0.069 0.000 1.045 12 S CB 1.527 64.692 63.200 -0.059 0.000 1.019 12 S HN 0.567 nan 8.310 nan 0.000 0.481 13 D N 2.857 123.255 120.400 -0.004 0.000 2.879 13 D HA 0.368 5.008 4.640 0.000 0.000 0.351 13 D C 0.262 176.572 176.300 0.016 0.000 1.239 13 D CA -0.095 53.912 54.000 0.010 0.000 0.771 13 D CB 0.223 41.029 40.800 0.010 0.000 1.176 13 D HN 0.488 nan 8.370 nan 0.000 0.496 14 K N -0.264 120.147 120.400 0.020 0.000 2.464 14 K HA 0.331 4.651 4.320 0.000 0.000 0.206 14 K C 0.636 177.252 176.600 0.026 0.000 1.186 14 K CA -0.038 56.263 56.287 0.023 0.000 0.990 14 K CB 0.992 33.507 32.500 0.026 0.000 1.003 14 K HN 0.191 nan 8.250 nan 0.000 0.562 15 M N 1.381 120.999 119.600 0.030 0.000 2.359 15 M HA 0.173 4.653 4.480 0.000 0.000 0.322 15 M C -0.288 176.037 176.300 0.041 0.000 1.166 15 M CA -0.230 55.092 55.300 0.037 0.000 1.067 15 M CB 1.421 34.048 32.600 0.045 0.000 1.523 15 M HN -0.046 nan 8.290 nan 0.000 0.467 16 Q N 2.024 121.851 119.800 0.045 0.000 2.296 16 Q HA 0.116 4.456 4.340 0.000 0.000 0.263 16 Q C -0.090 175.951 176.000 0.069 0.000 1.026 16 Q CA 0.172 56.003 55.803 0.047 0.000 0.912 16 Q CB 0.553 29.317 28.738 0.043 0.000 1.198 16 Q HN 0.571 nan 8.270 nan 0.000 0.407 17 K N -0.212 120.224 120.400 0.059 0.000 3.445 17 K HA -0.199 4.121 4.320 0.000 0.000 0.316 17 K C -0.394 176.272 176.600 0.109 0.000 1.278 17 K CA 1.374 57.702 56.287 0.067 0.000 0.976 17 K CB -1.251 31.317 32.500 0.114 0.000 1.238 17 K HN 0.557 nan 8.250 nan 0.000 0.430 18 T N 0.839 115.461 114.554 0.113 0.000 2.823 18 T HA 0.534 4.884 4.350 0.000 0.000 0.279 18 T C -0.252 174.498 174.700 0.084 0.000 0.998 18 T CA -0.584 61.594 62.100 0.129 0.000 0.994 18 T CB 2.230 71.171 68.868 0.121 0.000 0.960 18 T HN 0.165 nan 8.240 nan 0.000 0.448 19 V N 0.361 120.323 119.914 0.080 0.000 2.588 19 V HA 0.706 4.826 4.120 0.000 0.000 0.304 19 V C -0.161 175.949 176.094 0.027 0.000 1.042 19 V CA -0.811 61.517 62.300 0.046 0.000 0.877 19 V CB 1.590 33.441 31.823 0.047 0.000 0.996 19 V HN 0.824 nan 8.190 nan 0.000 0.425 20 T N 4.629 119.179 114.554 -0.007 0.000 2.794 20 T HA 0.535 4.885 4.350 0.000 0.000 0.296 20 T C -0.048 174.610 174.700 -0.070 0.000 0.949 20 T CA -0.103 61.975 62.100 -0.035 0.000 1.101 20 T CB 1.022 69.842 68.868 -0.080 0.000 0.905 20 T HN 0.747 nan 8.240 nan 0.000 0.516 21 V N 4.895 124.786 119.914 -0.039 0.000 2.417 21 V HA 0.334 4.454 4.120 0.000 0.000 0.291 21 V C -0.152 175.915 176.094 -0.045 0.000 1.024 21 V CA -1.013 61.257 62.300 -0.049 0.000 0.861 21 V CB 1.585 33.389 31.823 -0.031 0.000 0.985 21 V HN 0.643 nan 8.190 nan 0.000 0.436 22 L N 7.095 128.270 121.223 -0.080 0.000 2.315 22 L HA 0.463 4.803 4.340 0.000 0.000 0.283 22 L C -0.227 176.645 176.870 0.003 0.000 1.089 22 L CA 0.427 55.237 54.840 -0.049 0.000 0.833 22 L CB 1.129 43.152 42.059 -0.060 0.000 1.170 22 L HN 0.476 nan 8.230 nan 0.000 0.442 23 V N 5.582 125.518 119.914 0.037 0.000 2.326 23 V HA 0.359 4.479 4.120 0.000 0.000 0.281 23 V C 0.157 176.295 176.094 0.072 0.000 1.015 23 V CA -0.811 61.534 62.300 0.075 0.000 0.823 23 V CB 1.143 33.077 31.823 0.185 0.000 1.009 23 V HN 0.736 nan 8.190 nan 0.000 0.436 24 E N 4.456 124.690 120.200 0.058 0.000 2.313 24 E HA 0.494 4.844 4.350 0.000 0.000 0.276 24 E C -0.221 176.429 176.600 0.083 0.000 1.031 24 E CA -0.549 55.891 56.400 0.066 0.000 0.857 24 E CB 1.137 30.866 29.700 0.049 0.000 1.040 24 E HN 0.632 nan 8.360 nan 0.000 0.408 25 R N 3.226 123.797 120.500 0.118 0.000 2.628 25 R HA 0.256 4.596 4.340 0.000 0.000 0.288 25 R C -1.165 175.274 176.300 0.232 0.000 0.980 25 R CA -0.496 55.703 56.100 0.164 0.000 0.891 25 R CB 1.458 31.868 30.300 0.183 0.000 1.188 25 R HN 0.552 nan 8.270 nan 0.000 0.450 26 Q N 3.412 123.354 119.800 0.237 0.000 2.345 26 Q HA 0.589 4.929 4.340 0.000 0.000 0.268 26 Q C -1.479 174.761 176.000 0.401 0.000 1.054 26 Q CA -0.812 55.114 55.803 0.205 0.000 0.835 26 Q CB 2.322 31.121 28.738 0.101 0.000 1.339 26 Q HN 0.589 nan 8.270 nan 0.000 0.447 27 F N -1.353 118.613 119.950 0.027 0.000 2.740 27 F HA 0.420 4.947 4.527 0.000 0.000 0.312 27 F C -3.030 172.794 175.800 0.039 0.000 1.121 27 F CA -2.122 55.893 58.000 0.025 0.000 0.977 27 F CB 0.641 39.648 39.000 0.012 0.000 1.265 27 F HN 0.272 nan 8.300 nan 0.000 0.443 28 P HA -0.012 nan 4.420 nan 0.000 0.271 28 P C -0.553 176.852 177.300 0.176 0.000 1.226 28 P CA 0.411 63.587 63.100 0.127 0.000 0.765 28 P CB 0.567 32.343 31.700 0.127 0.000 0.835 29 H N 7.256 126.329 119.070 0.005 0.000 3.070 29 H HA 0.011 4.567 4.556 0.000 0.000 0.313 29 H C -1.019 174.331 175.328 0.036 0.000 0.997 29 H CA -1.115 54.948 56.048 0.025 0.000 1.438 29 H CB 0.509 30.282 29.762 0.018 0.000 1.455 29 H HN 0.301 nan 8.280 nan 0.000 0.575 30 P HA -0.176 nan 4.420 nan 0.000 0.225 30 P C 0.935 178.253 177.300 0.030 0.000 1.141 30 P CA 0.946 64.023 63.100 -0.039 0.000 0.774 30 P CB 0.379 31.997 31.700 -0.136 0.000 0.760 31 L N -4.260 117.094 121.223 0.219 0.000 2.877 31 L HA 0.247 4.587 4.340 0.000 0.000 0.275 31 L C 1.696 178.394 176.870 -0.287 0.000 1.027 31 L CA 0.440 55.195 54.840 -0.142 0.000 1.135 31 L CB -0.320 41.486 42.059 -0.422 0.000 2.080 31 L HN -0.328 nan 8.230 nan 0.000 0.560 32 Y N 0.193 120.490 120.300 -0.005 0.000 2.466 32 Y HA 0.373 4.923 4.550 0.000 0.000 0.272 32 Y C 1.934 177.783 175.900 -0.085 0.000 1.169 32 Y CA 0.290 58.246 58.100 -0.240 0.000 1.285 32 Y CB 0.343 38.432 38.460 -0.618 0.000 1.078 32 Y HN 0.317 nan 8.280 nan 0.000 0.523 33 G N 1.230 110.113 108.800 0.138 0.000 2.300 33 G HA2 -0.444 3.516 3.960 0.000 0.000 0.267 33 G HA3 -0.444 3.516 3.960 0.000 0.000 0.267 33 G C 0.514 175.470 174.900 0.094 0.000 0.980 33 G CA 1.106 46.277 45.100 0.118 0.000 0.635 33 G HN 0.492 nan 8.290 nan 0.000 0.552 34 K N -0.083 120.364 120.400 0.078 0.000 2.168 34 K HA 0.627 4.947 4.320 0.000 0.000 0.258 34 K C 0.097 176.711 176.600 0.023 0.000 1.010 34 K CA -0.718 55.592 56.287 0.037 0.000 0.929 34 K CB 1.371 33.875 32.500 0.007 0.000 0.998 34 K HN 0.132 nan 8.250 nan 0.000 0.479 35 V N 3.864 123.773 119.914 -0.008 0.000 2.405 35 V HA 0.150 4.270 4.120 0.000 0.000 0.264 35 V C 0.321 176.350 176.094 -0.108 0.000 1.048 35 V CA -0.438 61.831 62.300 -0.052 0.000 0.966 35 V CB -0.573 31.236 31.823 -0.023 0.000 1.015 35 V HN 0.736 nan 8.190 nan 0.000 0.477 36 I N 2.606 123.032 120.570 -0.241 0.000 2.566 36 I HA 0.618 4.788 4.170 0.000 0.000 0.303 36 I C -0.166 175.740 176.117 -0.352 0.000 0.983 36 I CA -0.628 60.507 61.300 -0.275 0.000 1.235 36 I CB 1.176 38.989 38.000 -0.313 0.000 1.386 36 I HN 0.481 nan 8.210 nan 0.000 0.494 37 K N 5.238 125.530 120.400 -0.181 0.000 2.507 37 K HA 0.478 4.798 4.320 0.000 0.000 0.253 37 K C -0.797 175.787 176.600 -0.027 0.000 0.969 37 K CA -0.634 55.603 56.287 -0.083 0.000 0.908 37 K CB 1.389 33.871 32.500 -0.030 0.000 1.127 37 K HN 0.754 nan 8.250 nan 0.000 0.437 38 R N 0.833 121.362 120.500 0.049 0.000 2.867 38 R HA 0.517 4.857 4.340 0.000 0.000 0.227 38 R C -0.947 175.421 176.300 0.113 0.000 1.372 38 R CA -0.117 56.047 56.100 0.108 0.000 1.083 38 R CB 1.462 31.888 30.300 0.209 0.000 1.596 38 R HN 0.814 nan 8.270 nan 0.000 0.522 39 S N -0.905 114.851 115.700 0.093 0.000 2.636 39 S HA 0.530 5.000 4.470 0.000 0.000 0.266 39 S C -1.676 172.934 174.600 0.017 0.000 1.147 39 S CA -1.016 57.223 58.200 0.065 0.000 0.815 39 S CB 1.538 64.775 63.200 0.061 0.000 1.119 39 S HN 0.544 nan 8.310 nan 0.000 0.470 40 K N 0.030 120.407 120.400 -0.039 0.000 2.562 40 K HA 0.443 4.763 4.320 0.000 0.000 0.267 40 K C -1.971 174.473 176.600 -0.260 0.000 0.938 40 K CA -0.655 55.518 56.287 -0.189 0.000 0.840 40 K CB 1.811 34.090 32.500 -0.368 0.000 1.390 40 K HN 0.706 nan 8.250 nan 0.000 0.428 41 K N 2.734 122.972 120.400 -0.269 0.000 2.211 41 K HA 0.289 4.609 4.320 0.000 0.000 0.275 41 K C -1.326 175.094 176.600 -0.299 0.000 1.024 41 K CA -0.508 55.663 56.287 -0.193 0.000 0.887 41 K CB 0.921 33.374 32.500 -0.078 0.000 1.084 41 K HN 0.366 nan 8.250 nan 0.000 0.463 42 Y N 2.165 122.438 120.300 -0.044 0.000 2.393 42 Y HA 0.298 4.848 4.550 0.000 0.000 0.341 42 Y C -0.002 175.904 175.900 0.010 0.000 0.988 42 Y CA -1.032 57.054 58.100 -0.023 0.000 1.078 42 Y CB 1.334 39.680 38.460 -0.190 0.000 1.203 42 Y HN 0.259 nan 8.280 nan 0.000 0.453 43 L N 4.159 125.522 121.223 0.235 0.000 2.278 43 L HA 0.522 4.862 4.340 0.000 0.000 0.287 43 L C 0.491 177.485 176.870 0.207 0.000 1.072 43 L CA -0.383 54.556 54.840 0.167 0.000 0.819 43 L CB 0.467 42.605 42.059 0.132 0.000 1.176 43 L HN 0.764 nan 8.230 nan 0.000 0.435 44 A N 2.753 125.664 122.820 0.151 0.000 2.301 44 A HA 0.469 4.789 4.320 0.000 0.000 0.287 44 A C -0.727 176.989 177.584 0.220 0.000 1.274 44 A CA -0.085 52.047 52.037 0.158 0.000 0.865 44 A CB 0.423 19.456 19.000 0.054 0.000 1.324 44 A HN 0.764 nan 8.150 nan 0.000 0.508 45 H N -0.470 118.647 119.070 0.079 0.000 3.240 45 H HA 0.428 4.984 4.556 0.000 0.000 0.326 45 H C -1.986 173.401 175.328 0.099 0.000 1.015 45 H CA -0.643 55.453 56.048 0.080 0.000 1.504 45 H CB 0.858 30.663 29.762 0.071 0.000 1.754 45 H HN 0.505 nan 8.280 nan 0.000 0.505 46 D N 5.966 126.235 120.400 -0.217 0.000 2.412 46 D HA 0.237 4.877 4.640 0.000 0.000 0.224 46 D C -1.887 174.231 176.300 -0.305 0.000 1.093 46 D CA -2.427 51.485 54.000 -0.147 0.000 0.850 46 D CB 2.088 42.927 40.800 0.064 0.000 1.046 46 D HN 0.348 nan 8.370 nan 0.000 0.507 47 P HA -0.017 nan 4.420 nan 0.000 0.214 47 P C 0.360 177.603 177.300 -0.096 0.000 1.162 47 P CA 0.881 63.854 63.100 -0.212 0.000 0.874 47 P CB 0.333 31.955 31.700 -0.129 0.000 0.784 48 E N -0.232 119.914 120.200 -0.089 0.000 2.403 48 E HA -0.010 4.340 4.350 0.000 0.000 0.187 48 E C -0.237 176.311 176.600 -0.087 0.000 1.073 48 E CA 0.009 56.363 56.400 -0.077 0.000 0.888 48 E CB -0.514 29.136 29.700 -0.083 0.000 1.035 48 E HN 0.329 nan 8.360 nan 0.000 0.471 49 E N -0.013 120.141 120.200 -0.077 0.000 2.660 49 E HA -0.325 4.025 4.350 0.000 0.000 0.260 49 E C 1.028 177.564 176.600 -0.106 0.000 1.122 49 E CA 0.744 57.107 56.400 -0.061 0.000 0.755 49 E CB -0.960 28.717 29.700 -0.038 0.000 1.345 49 E HN 0.226 nan 8.360 nan 0.000 0.421 50 K N 0.224 120.498 120.400 -0.211 0.000 2.031 50 K HA -0.069 4.251 4.320 0.000 0.000 0.205 50 K C 0.300 176.669 176.600 -0.386 0.000 1.049 50 K CA 0.876 56.949 56.287 -0.357 0.000 0.939 50 K CB 0.097 32.262 32.500 -0.559 0.000 0.717 50 K HN 0.191 nan 8.250 nan 0.000 0.438 51 Y N 2.349 122.632 120.300 -0.029 0.000 2.465 51 Y HA 0.052 4.602 4.550 0.000 0.000 0.331 51 Y C 0.300 176.187 175.900 -0.022 0.000 1.102 51 Y CA -0.043 58.042 58.100 -0.025 0.000 1.358 51 Y CB 0.694 39.138 38.460 -0.027 0.000 1.213 51 Y HN -0.055 nan 8.280 nan 0.000 0.525 52 K N 2.043 122.504 120.400 0.103 0.000 2.280 52 K HA 0.443 4.763 4.320 0.000 0.000 0.234 52 K C -1.111 175.519 176.600 0.050 0.000 1.028 52 K CA -1.407 54.912 56.287 0.053 0.000 0.882 52 K CB 1.285 33.796 32.500 0.019 0.000 1.194 52 K HN 0.338 nan 8.250 nan 0.000 0.458 53 L N 1.252 122.490 121.223 0.024 0.000 2.525 53 L HA 0.115 4.455 4.340 0.000 0.000 0.278 53 L C 0.904 177.780 176.870 0.010 0.000 1.218 53 L CA 1.810 56.656 54.840 0.009 0.000 0.878 53 L CB -0.275 41.786 42.059 0.003 0.000 1.127 53 L HN 0.908 nan 8.230 nan 0.000 0.492 54 G N 2.458 111.257 108.800 -0.001 0.000 2.147 54 G HA2 -0.214 3.746 3.960 0.000 0.000 0.244 54 G HA3 -0.214 3.746 3.960 0.000 0.000 0.244 54 G C -0.089 174.818 174.900 0.010 0.000 1.005 54 G CA 0.174 45.275 45.100 0.002 0.000 0.713 54 G HN 0.660 nan 8.290 nan 0.000 0.515 55 D N -0.355 120.056 120.400 0.018 0.000 2.192 55 D HA 0.533 5.173 4.640 0.000 0.000 0.246 55 D C 0.232 176.534 176.300 0.004 0.000 1.042 55 D CA -0.335 53.684 54.000 0.033 0.000 0.847 55 D CB 2.079 42.933 40.800 0.090 0.000 1.186 55 D HN 0.039 nan 8.370 nan 0.000 0.461 56 V N 2.764 122.678 119.914 -0.001 0.000 2.406 56 V HA 0.330 4.450 4.120 0.000 0.000 0.272 56 V C 0.425 176.487 176.094 -0.054 0.000 1.043 56 V CA -0.447 61.836 62.300 -0.027 0.000 0.915 56 V CB 1.179 32.991 31.823 -0.018 0.000 0.988 56 V HN 0.372 nan 8.190 nan 0.000 0.466 57 V N 2.273 122.123 119.914 -0.106 0.000 3.046 57 V HA 0.700 4.820 4.120 0.000 0.000 0.316 57 V C -0.474 175.523 176.094 -0.162 0.000 1.104 57 V CA -1.024 61.166 62.300 -0.183 0.000 1.006 57 V CB 2.159 33.768 31.823 -0.356 0.000 1.058 57 V HN 0.768 nan 8.190 nan 0.000 0.440 58 E N 1.819 121.916 120.200 -0.172 0.000 2.191 58 E HA 0.572 4.922 4.350 0.000 0.000 0.278 58 E C -1.233 175.264 176.600 -0.171 0.000 0.972 58 E CA -0.785 55.530 56.400 -0.142 0.000 0.804 58 E CB 2.009 31.651 29.700 -0.096 0.000 1.110 58 E HN 0.491 nan 8.360 nan 0.000 0.394 59 I N 2.918 123.371 120.570 -0.195 0.000 2.525 59 I HA 0.418 4.588 4.170 0.000 0.000 0.301 59 I C -0.080 175.956 176.117 -0.135 0.000 0.992 59 I CA -0.865 60.300 61.300 -0.223 0.000 1.162 59 I CB 1.360 39.083 38.000 -0.460 0.000 1.332 59 I HN 0.516 nan 8.210 nan 0.000 0.458 60 I N 3.891 124.479 120.570 0.030 0.000 2.534 60 I HA 0.242 4.412 4.170 0.000 0.000 0.288 60 I C -0.018 176.306 176.117 0.346 0.000 1.077 60 I CA -0.477 60.903 61.300 0.133 0.000 1.051 60 I CB 1.856 39.888 38.000 0.054 0.000 1.234 60 I HN 0.704 nan 8.210 nan 0.000 0.425 61 E N 4.674 125.078 120.200 0.341 0.000 2.558 61 E HA 0.099 4.449 4.350 0.000 0.000 0.255 61 E C -0.861 175.687 176.600 -0.088 0.000 0.968 61 E CA 0.535 56.932 56.400 -0.005 0.000 0.939 61 E CB 0.641 30.315 29.700 -0.045 0.000 0.921 61 E HN 0.587 nan 8.360 nan 0.000 0.477 62 S N 3.067 118.640 115.700 -0.210 0.000 2.811 62 S HA 0.368 4.838 4.470 0.000 0.000 0.311 62 S C -0.664 173.849 174.600 -0.145 0.000 1.152 62 S CA -0.893 57.241 58.200 -0.111 0.000 0.864 62 S CB 1.353 64.540 63.200 -0.021 0.000 1.226 62 S HN 0.589 nan 8.310 nan 0.000 0.541 63 R N 1.468 121.916 120.500 -0.087 0.000 2.522 63 R HA 0.155 4.495 4.340 0.000 0.000 0.284 63 R C -2.623 173.615 176.300 -0.103 0.000 1.032 63 R CA -1.033 55.016 56.100 -0.084 0.000 1.049 63 R CB -0.280 29.988 30.300 -0.054 0.000 0.956 63 R HN 0.225 nan 8.270 nan 0.000 0.422 64 P HA -0.108 nan 4.420 nan 0.000 0.264 64 P C -0.237 177.004 177.300 -0.098 0.000 1.173 64 P CA 0.590 63.628 63.100 -0.103 0.000 0.761 64 P CB 0.450 32.102 31.700 -0.081 0.000 0.794 65 I N -0.104 120.402 120.570 -0.106 0.000 3.739 65 I HA 0.060 4.230 4.170 0.000 0.000 0.272 65 I C 0.824 176.883 176.117 -0.097 0.000 1.167 65 I CA 0.554 61.773 61.300 -0.134 0.000 1.386 65 I CB 0.035 37.893 38.000 -0.237 0.000 1.490 65 I HN 0.345 nan 8.210 nan 0.000 0.452 66 S N -0.020 115.638 115.700 -0.069 0.000 2.697 66 S HA 0.433 4.903 4.470 0.000 0.000 0.289 66 S C -0.495 174.094 174.600 -0.019 0.000 1.149 66 S CA -0.889 57.289 58.200 -0.037 0.000 0.850 66 S CB 1.621 64.807 63.200 -0.024 0.000 1.151 66 S HN 0.101 nan 8.310 nan 0.000 0.491 67 K N 1.406 121.802 120.400 -0.007 0.000 2.366 67 K HA 0.046 4.366 4.320 0.000 0.000 0.279 67 K C 0.048 176.657 176.600 0.015 0.000 1.098 67 K CA 0.288 56.575 56.287 0.001 0.000 1.087 67 K CB -0.192 32.311 32.500 0.005 0.000 0.901 67 K HN 0.725 nan 8.250 nan 0.000 0.463 68 R N 3.582 124.094 120.500 0.020 0.000 2.723 68 R HA -0.135 4.205 4.340 0.000 0.000 0.307 68 R C -1.521 174.819 176.300 0.067 0.000 0.973 68 R CA 0.976 57.106 56.100 0.049 0.000 0.669 68 R CB -0.983 29.346 30.300 0.047 0.000 1.790 68 R HN 0.874 nan 8.270 nan 0.000 0.449 69 K N 2.493 122.933 120.400 0.066 0.000 2.498 69 K HA 0.073 4.393 4.320 0.000 0.000 0.229 69 K C -0.717 175.895 176.600 0.019 0.000 1.647 69 K CA -0.461 55.877 56.287 0.086 0.000 0.752 69 K CB 0.193 32.718 32.500 0.043 0.000 1.381 69 K HN 0.342 nan 8.250 nan 0.000 0.415 70 R N 0.799 121.287 120.500 -0.021 0.000 2.515 70 R HA 0.348 4.688 4.340 0.000 0.000 0.294 70 R C -1.038 174.934 176.300 -0.547 0.000 1.021 70 R CA 0.236 56.169 56.100 -0.278 0.000 1.081 70 R CB -0.006 30.077 30.300 -0.362 0.000 1.263 70 R HN 0.131 nan 8.270 nan 0.000 0.557 71 F N -0.837 119.119 119.950 0.010 0.000 2.578 71 F HA 0.514 5.041 4.527 0.000 0.000 0.311 71 F C 0.392 176.215 175.800 0.038 0.000 1.094 71 F CA -1.001 56.995 58.000 -0.008 0.000 0.923 71 F CB 1.672 40.640 39.000 -0.053 0.000 1.230 71 F HN -0.300 nan 8.300 nan 0.000 0.450 72 R N 1.030 121.676 120.500 0.244 0.000 2.720 72 R HA 0.745 5.085 4.340 0.000 0.000 0.272 72 R C -1.263 175.093 176.300 0.093 0.000 0.991 72 R CA -1.198 55.011 56.100 0.182 0.000 1.010 72 R CB 2.140 32.529 30.300 0.149 0.000 1.141 72 R HN 0.357 nan 8.270 nan 0.000 0.494 73 V N 3.555 123.484 119.914 0.025 0.000 2.530 73 V HA 0.044 4.164 4.120 0.000 0.000 0.282 73 V C 1.291 177.336 176.094 -0.082 0.000 1.048 73 V CA 0.134 62.360 62.300 -0.123 0.000 0.997 73 V CB 1.137 32.793 31.823 -0.278 0.000 0.987 73 V HN 0.725 nan 8.190 nan 0.000 0.477 74 L N 4.674 125.830 121.223 -0.111 0.000 2.051 74 L HA 0.237 4.577 4.340 0.000 0.000 0.202 74 L C 1.286 178.148 176.870 -0.014 0.000 1.097 74 L CA 0.954 55.769 54.840 -0.042 0.000 0.762 74 L CB 0.189 42.224 42.059 -0.041 0.000 0.913 74 L HN 0.867 nan 8.230 nan 0.000 0.447 75 R N -1.462 119.006 120.500 -0.053 0.000 2.906 75 R HA 0.505 4.845 4.340 0.000 0.000 0.258 75 R C -1.409 174.887 176.300 -0.008 0.000 1.156 75 R CA -0.801 55.322 56.100 0.038 0.000 0.996 75 R CB 1.030 31.353 30.300 0.038 0.000 1.259 75 R HN 0.054 nan 8.270 nan 0.000 0.462 76 L N 1.193 122.489 121.223 0.121 0.000 2.322 76 L HA 0.439 4.779 4.340 0.000 0.000 0.279 76 L C -0.159 176.737 176.870 0.044 0.000 1.036 76 L CA -0.652 54.257 54.840 0.114 0.000 0.807 76 L CB 2.080 44.276 42.059 0.229 0.000 1.226 76 L HN 0.688 nan 8.230 nan 0.000 0.433 77 V N 1.860 121.783 119.914 0.015 0.000 2.627 77 V HA 0.175 4.295 4.120 0.000 0.000 0.239 77 V C 0.100 176.202 176.094 0.014 0.000 1.077 77 V CA 0.472 62.776 62.300 0.006 0.000 1.103 77 V CB -0.037 31.779 31.823 -0.011 0.000 0.802 77 V HN 0.859 nan 8.190 nan 0.000 0.482 78 E N 1.196 121.406 120.200 0.016 0.000 2.313 78 E HA 0.343 4.693 4.350 0.000 0.000 0.280 78 E C -0.988 175.626 176.600 0.022 0.000 0.898 78 E CA -0.323 56.087 56.400 0.017 0.000 0.803 78 E CB 1.984 31.689 29.700 0.009 0.000 1.286 78 E HN 0.352 nan 8.360 nan 0.000 0.401 79 S N 2.070 117.786 115.700 0.027 0.000 2.617 79 S HA 0.657 5.127 4.470 0.000 0.000 0.269 79 S C 0.935 175.546 174.600 0.018 0.000 1.292 79 S CA 0.037 58.254 58.200 0.028 0.000 1.010 79 S CB 1.243 64.460 63.200 0.028 0.000 0.944 79 S HN 1.408 nan 8.310 nan 0.000 0.536 80 G N 1.172 109.982 108.800 0.016 0.000 2.470 80 G HA2 -0.172 3.788 3.960 0.000 0.000 0.286 80 G HA3 -0.172 3.788 3.960 0.000 0.000 0.286 80 G C -0.141 174.764 174.900 0.010 0.000 1.115 80 G CA -0.078 45.029 45.100 0.011 0.000 1.122 80 G HN 1.272 nan 8.290 nan 0.000 0.522 81 R N 0.008 120.514 120.500 0.010 0.000 2.837 81 R HA 0.460 4.800 4.340 0.000 0.000 0.245 81 R C 1.136 177.441 176.300 0.008 0.000 1.712 81 R CA -0.936 55.169 56.100 0.008 0.000 1.539 81 R CB -0.038 30.266 30.300 0.007 0.000 1.490 81 R HN 0.079 nan 8.270 nan 0.000 0.667 82 M N 1.503 121.109 119.600 0.009 0.000 2.159 82 M HA -0.156 4.324 4.480 0.000 0.000 0.263 82 M C 1.481 177.790 176.300 0.015 0.000 1.063 82 M CA 1.817 57.124 55.300 0.012 0.000 1.110 82 M CB -0.876 31.731 32.600 0.012 0.000 1.374 82 M HN 0.652 nan 8.290 nan 0.000 0.411 83 D N 0.593 121.000 120.400 0.012 0.000 2.263 83 D HA -0.257 4.383 4.640 0.000 0.000 0.193 83 D C 1.920 178.231 176.300 0.017 0.000 1.013 83 D CA 1.559 55.567 54.000 0.012 0.000 0.892 83 D CB -0.838 39.968 40.800 0.009 0.000 0.909 83 D HN 0.396 nan 8.370 nan 0.000 0.449 84 L N 0.410 121.644 121.223 0.019 0.000 2.044 84 L HA -0.114 4.226 4.340 0.000 0.000 0.205 84 L C 3.032 179.930 176.870 0.046 0.000 1.075 84 L CA 0.634 55.489 54.840 0.026 0.000 0.747 84 L CB -0.485 41.585 42.059 0.017 0.000 0.903 84 L HN -0.045 nan 8.230 nan 0.000 0.435 85 V N -0.175 119.762 119.914 0.038 0.000 2.332 85 V HA -0.268 3.852 4.120 0.000 0.000 0.248 85 V C 2.563 178.717 176.094 0.100 0.000 1.055 85 V CA 1.668 64.004 62.300 0.061 0.000 1.038 85 V CB -0.625 31.214 31.823 0.027 0.000 0.651 85 V HN 0.438 nan 8.190 nan 0.000 0.450 86 E N 0.555 120.789 120.200 0.057 0.000 2.070 86 E HA -0.277 4.073 4.350 0.000 0.000 0.197 86 E C 2.258 178.878 176.600 0.032 0.000 1.004 86 E CA 1.633 58.056 56.400 0.040 0.000 0.805 86 E CB -0.328 29.384 29.700 0.020 0.000 0.744 86 E HN 0.633 nan 8.360 nan 0.000 0.451 87 K N 0.007 120.426 120.400 0.033 0.000 2.044 87 K HA -0.219 4.101 4.320 0.000 0.000 0.210 87 K C 2.248 178.844 176.600 -0.007 0.000 1.049 87 K CA 1.665 57.956 56.287 0.008 0.000 0.927 87 K CB -0.477 32.034 32.500 0.018 0.000 0.713 87 K HN 0.161 nan 8.250 nan 0.000 0.443 88 Y N 1.918 122.186 120.300 -0.054 0.000 2.128 88 Y HA -0.240 4.310 4.550 0.000 0.000 0.284 88 Y C 1.868 177.715 175.900 -0.089 0.000 1.154 88 Y CA 1.461 59.520 58.100 -0.068 0.000 1.149 88 Y CB -0.232 38.202 38.460 -0.045 0.000 0.976 88 Y HN -0.049 nan 8.280 nan 0.000 0.505 89 L N -0.277 120.969 121.223 0.039 0.000 1.994 89 L HA -0.252 4.088 4.340 0.000 0.000 0.208 89 L C 2.467 179.253 176.870 -0.141 0.000 1.071 89 L CA 1.670 56.490 54.840 -0.034 0.000 0.745 89 L CB -0.711 41.383 42.059 0.057 0.000 0.892 89 L HN 0.283 nan 8.230 nan 0.000 0.431 90 I N -0.361 120.143 120.570 -0.110 0.000 2.163 90 I HA -0.331 3.839 4.170 0.000 0.000 0.243 90 I C 2.839 178.831 176.117 -0.209 0.000 1.085 90 I CA 1.361 62.588 61.300 -0.120 0.000 1.347 90 I CB -0.509 37.443 38.000 -0.081 0.000 1.044 90 I HN 0.293 nan 8.210 nan 0.000 0.408 91 R N 1.255 121.578 120.500 -0.296 0.000 2.117 91 R HA -0.225 4.115 4.340 0.000 0.000 0.243 91 R C 2.535 178.393 176.300 -0.737 0.000 1.143 91 R CA 1.583 57.405 56.100 -0.464 0.000 0.968 91 R CB -0.254 29.753 30.300 -0.488 0.000 0.863 91 R HN 0.281 nan 8.270 nan 0.000 0.444 92 R N 0.388 120.508 120.500 -0.633 0.000 2.070 92 R HA -0.190 4.150 4.340 0.000 0.000 0.233 92 R C 2.300 178.456 176.300 -0.240 0.000 1.137 92 R CA 2.033 57.821 56.100 -0.520 0.000 0.945 92 R CB -0.320 29.757 30.300 -0.372 0.000 0.845 92 R HN 0.373 nan 8.270 nan 0.000 0.430 93 Q N 0.259 119.957 119.800 -0.170 0.000 2.077 93 Q HA -0.202 4.138 4.340 0.000 0.000 0.206 93 Q C 1.645 177.626 176.000 -0.032 0.000 0.989 93 Q CA 2.086 57.847 55.803 -0.070 0.000 0.853 93 Q CB -0.069 28.633 28.738 -0.061 0.000 0.907 93 Q HN 0.344 nan 8.270 nan 0.000 0.418 94 N N -0.583 118.078 118.700 -0.066 0.000 2.272 94 N HA -0.163 4.577 4.740 0.000 0.000 0.185 94 N C 1.189 176.783 175.510 0.140 0.000 1.014 94 N CA 0.913 53.968 53.050 0.008 0.000 0.870 94 N CB -0.277 38.196 38.487 -0.022 0.000 0.975 94 N HN 0.362 nan 8.380 nan 0.000 0.433 95 Y N 1.145 121.415 120.300 -0.050 0.000 2.421 95 Y HA -0.038 4.512 4.550 0.000 0.000 0.292 95 Y C 2.348 178.230 175.900 -0.031 0.000 1.136 95 Y CA 0.427 58.501 58.100 -0.044 0.000 1.255 95 Y CB -0.649 37.776 38.460 -0.057 0.000 0.991 95 Y HN 0.260 nan 8.280 nan 0.000 0.552 96 Q N 0.376 120.255 119.800 0.131 0.000 2.224 96 Q HA -0.086 4.254 4.340 0.000 0.000 0.203 96 Q C 1.242 177.268 176.000 0.044 0.000 0.970 96 Q CA 0.848 56.691 55.803 0.066 0.000 0.865 96 Q CB 0.150 28.913 28.738 0.042 0.000 0.922 96 Q HN 0.484 nan 8.270 nan 0.000 0.445 97 S N -0.601 115.129 115.700 0.051 0.000 2.607 97 S HA 0.242 4.712 4.470 0.000 0.000 0.272 97 S C 0.450 175.064 174.600 0.024 0.000 1.166 97 S CA -0.095 58.124 58.200 0.032 0.000 1.021 97 S CB 0.648 63.866 63.200 0.029 0.000 1.113 97 S HN 0.630 nan 8.310 nan 0.000 0.531 98 L N -1.649 119.582 121.223 0.013 0.000 3.634 98 L HA -0.117 4.223 4.340 0.000 0.000 0.423 98 L C -0.005 176.856 176.870 -0.016 0.000 1.253 98 L CA 0.892 55.732 54.840 -0.000 0.000 0.885 98 L CB -3.411 38.649 42.059 0.003 0.000 1.789 98 L HN 0.986 nan 8.230 nan 0.000 0.904 99 S N -2.121 113.572 115.700 -0.012 0.000 2.874 99 S HA 0.934 5.404 4.470 0.000 0.000 0.318 99 S C 0.356 174.949 174.600 -0.012 0.000 1.109 99 S CA -0.453 57.737 58.200 -0.017 0.000 0.878 99 S CB 1.636 64.826 63.200 -0.017 0.000 1.307 99 S HN 0.209 nan 8.310 nan 0.000 0.592 100 K N -0.010 120.383 120.400 -0.012 0.000 2.726 100 K HA 0.414 4.734 4.320 0.000 0.000 0.209 100 K C 1.044 177.640 176.600 -0.006 0.000 1.082 100 K CA -0.207 56.074 56.287 -0.009 0.000 1.081 100 K CB 0.378 32.873 32.500 -0.010 0.000 0.830 100 K HN 0.537 nan 8.250 nan 0.000 0.470 101 R N 0.311 120.808 120.500 -0.005 0.000 2.103 101 R HA 0.189 4.529 4.340 0.000 0.000 0.212 101 R C -0.183 176.116 176.300 -0.001 0.000 1.107 101 R CA 0.824 56.922 56.100 -0.003 0.000 1.025 101 R CB 0.631 30.930 30.300 -0.001 0.000 0.929 101 R HN 0.245 nan 8.270 nan 0.000 0.456 102 G N -0.227 108.573 108.800 -0.001 0.000 2.050 102 G HA2 0.296 4.256 3.960 0.000 0.000 0.274 102 G HA3 0.296 4.256 3.960 0.000 0.000 0.274 102 G C -1.105 173.796 174.900 0.001 0.000 1.733 102 G CA -0.426 44.674 45.100 0.000 0.000 0.905 102 G HN 0.362 nan 8.290 nan 0.000 0.728 103 G N 0.968 109.768 108.800 0.001 0.000 2.348 103 G HA2 0.684 4.644 3.960 0.000 0.000 0.312 103 G HA3 0.684 4.644 3.960 0.000 0.000 0.312 103 G C -0.405 174.496 174.900 0.002 0.000 1.126 103 G CA -0.326 44.775 45.100 0.002 0.000 0.865 103 G HN 0.528 nan 8.290 nan 0.000 0.474 104 K N -0.380 120.022 120.400 0.003 0.000 2.092 104 K HA 0.819 5.139 4.320 0.000 0.000 0.252 104 K C -0.421 176.180 176.600 0.002 0.000 0.988 104 K CA -0.509 55.780 56.287 0.002 0.000 0.837 104 K CB 1.873 34.375 32.500 0.002 0.000 1.493 104 K HN 0.679 nan 8.250 nan 0.000 0.449 105 A N 0.000 122.821 122.820 0.002 0.000 2.254 105 A HA 0.000 4.320 4.320 0.000 0.000 0.244 105 A CA 0.000 52.038 52.037 0.001 0.000 0.836 105 A CB 0.000 19.000 19.000 0.001 0.000 0.831 105 A HN 0.000 nan 8.150 nan 0.000 0.486