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 3g12_1_B DATA FIRST_RESID 2 DATA SEQUENCE SLLITSITIN TSHLQGMLGF YRIIGFQFTA SKVXXXSEVH RAVHNGVEFS DATA SEQUENCE LYSIQNPQRS QIPSLQLGFQ ITDLEKTVQE LVKIPGAMCI LDPTDMPXGK DATA SEQUENCE KAIVLDPDGH SIELCEL 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 0.000 174.603 174.600 0.006 0.000 1.055 2 S CA 0.000 58.203 58.200 0.005 0.000 1.107 2 S CB 0.000 63.202 63.200 0.004 0.000 0.593 3 L N 1.961 123.187 121.223 0.006 0.000 2.438 3 L HA 0.698 5.038 4.340 0.000 0.000 0.270 3 L C -1.963 174.913 176.870 0.010 0.000 0.972 3 L CA -0.819 54.026 54.840 0.008 0.000 0.831 3 L CB 1.859 43.923 42.059 0.007 0.000 1.273 3 L HN 0.318 nan 8.230 nan 0.000 0.405 4 L N 5.189 126.419 121.223 0.013 0.000 2.410 4 L HA 0.511 4.851 4.340 0.000 0.000 0.270 4 L C -0.563 176.320 176.870 0.022 0.000 0.983 4 L CA -0.586 54.264 54.840 0.017 0.000 0.822 4 L CB 2.645 44.715 42.059 0.017 0.000 1.285 4 L HN 0.524 nan 8.230 nan 0.000 0.409 5 I N 2.111 122.697 120.570 0.027 0.000 2.436 5 I HA 0.080 4.250 4.170 0.000 0.000 0.289 5 I C 1.180 177.325 176.117 0.047 0.000 1.083 5 I CA 0.221 61.542 61.300 0.036 0.000 1.372 5 I CB 1.179 39.202 38.000 0.038 0.000 1.408 5 I HN 0.751 nan 8.210 nan 0.000 0.516 6 T N -0.038 114.545 114.554 0.049 0.000 2.969 6 T HA 0.167 4.517 4.350 0.000 0.000 0.250 6 T C 0.498 175.243 174.700 0.075 0.000 1.021 6 T CA 0.119 62.252 62.100 0.056 0.000 1.003 6 T CB 0.261 69.154 68.868 0.043 0.000 1.040 6 T HN 0.575 nan 8.240 nan 0.000 0.492 7 S N 1.162 116.907 115.700 0.075 0.000 2.543 7 S HA 0.698 5.168 4.470 0.000 0.000 0.271 7 S C -1.465 173.191 174.600 0.092 0.000 1.148 7 S CA -1.087 57.167 58.200 0.091 0.000 0.914 7 S CB 1.652 64.895 63.200 0.071 0.000 1.096 7 S HN 0.200 nan 8.310 nan 0.000 0.471 8 I N 2.578 123.231 120.570 0.138 0.000 2.378 8 I HA 0.503 4.674 4.170 0.000 0.000 0.291 8 I C -0.240 175.906 176.117 0.050 0.000 0.992 8 I CA -0.306 61.077 61.300 0.139 0.000 1.154 8 I CB 1.137 39.316 38.000 0.297 0.000 1.315 8 I HN 0.769 nan 8.210 nan 0.000 0.448 9 T N 7.136 121.680 114.554 -0.016 0.000 2.848 9 T HA 0.668 5.018 4.350 0.000 0.000 0.285 9 T C -0.073 174.568 174.700 -0.099 0.000 0.995 9 T CA -0.341 61.709 62.100 -0.083 0.000 0.970 9 T CB 1.902 70.737 68.868 -0.055 0.000 0.976 9 T HN 0.285 nan 8.240 nan 0.000 0.441 10 I N 3.504 123.986 120.570 -0.146 0.000 2.410 10 I HA 0.314 4.484 4.170 0.000 0.000 0.286 10 I C -0.130 175.978 176.117 -0.014 0.000 1.009 10 I CA -0.878 60.378 61.300 -0.073 0.000 1.111 10 I CB 1.382 39.331 38.000 -0.084 0.000 1.262 10 I HN 0.479 nan 8.210 nan 0.000 0.443 11 N N 4.550 123.250 118.700 0.001 0.000 2.408 11 N HA 0.188 4.928 4.740 0.000 0.000 0.257 11 N C -0.413 175.117 175.510 0.034 0.000 1.064 11 N CA 0.114 53.178 53.050 0.023 0.000 0.952 11 N CB 1.848 40.317 38.487 -0.030 0.000 1.093 11 N HN 0.515 nan 8.380 nan 0.000 0.490 12 T N -0.535 114.039 114.554 0.033 0.000 2.893 12 T HA 0.268 4.618 4.350 0.000 0.000 0.291 12 T C 0.807 175.477 174.700 -0.050 0.000 1.028 12 T CA -0.684 61.426 62.100 0.017 0.000 0.995 12 T CB 0.797 69.698 68.868 0.054 0.000 1.051 12 T HN 0.398 nan 8.240 nan 0.000 0.470 13 S N 2.123 117.730 115.700 -0.155 0.000 2.577 13 S HA 0.188 4.659 4.470 0.000 0.000 0.219 13 S C 0.151 174.480 174.600 -0.451 0.000 0.962 13 S CA -0.124 57.900 58.200 -0.293 0.000 0.921 13 S CB -0.451 62.541 63.200 -0.346 0.000 0.789 13 S HN 0.822 nan 8.310 nan 0.000 0.497 14 H N 0.951 120.010 119.070 -0.020 0.000 2.429 14 H HA 0.410 4.966 4.556 0.000 0.000 0.237 14 H C 1.047 176.352 175.328 -0.038 0.000 1.378 14 H CA -0.510 55.522 56.048 -0.026 0.000 1.170 14 H CB 0.310 30.057 29.762 -0.025 0.000 1.671 14 H HN 0.097 nan 8.280 nan 0.000 0.541 15 L N 0.341 121.566 121.223 0.003 0.000 2.013 15 L HA -0.300 4.041 4.340 0.000 0.000 0.212 15 L C 1.608 178.416 176.870 -0.104 0.000 1.073 15 L CA 1.917 56.714 54.840 -0.071 0.000 0.753 15 L CB 0.036 42.038 42.059 -0.096 0.000 0.890 15 L HN 0.560 nan 8.230 nan 0.000 0.432 16 Q N -0.376 119.389 119.800 -0.060 0.000 2.061 16 Q HA -0.142 4.198 4.340 0.000 0.000 0.204 16 Q C 2.073 178.061 176.000 -0.021 0.000 0.984 16 Q CA 1.767 57.536 55.803 -0.058 0.000 0.846 16 Q CB -1.210 27.518 28.738 -0.017 0.000 0.902 16 Q HN 0.535 nan 8.270 nan 0.000 0.421 17 G N 0.247 109.063 108.800 0.027 0.000 2.408 17 G HA2 -0.173 3.787 3.960 0.000 0.000 0.217 17 G HA3 -0.173 3.787 3.960 0.000 0.000 0.217 17 G C 1.362 176.313 174.900 0.085 0.000 1.150 17 G CA 0.865 45.993 45.100 0.048 0.000 0.776 17 G HN 0.125 nan 8.290 nan 0.000 0.542 18 M N 0.069 119.720 119.600 0.084 0.000 2.200 18 M HA 0.165 4.646 4.480 0.000 0.000 0.265 18 M C 2.602 179.024 176.300 0.203 0.000 1.066 18 M CA 0.737 56.148 55.300 0.185 0.000 1.127 18 M CB -0.898 31.805 32.600 0.172 0.000 1.379 18 M HN 0.189 nan 8.290 nan 0.000 0.420 19 L N -0.480 120.711 121.223 -0.054 0.000 2.017 19 L HA -0.133 4.207 4.340 0.000 0.000 0.208 19 L C 2.648 179.552 176.870 0.055 0.000 1.073 19 L CA 1.420 56.141 54.840 -0.198 0.000 0.745 19 L CB -1.204 40.633 42.059 -0.371 0.000 0.894 19 L HN 0.359 nan 8.230 nan 0.000 0.432 20 G N -0.629 108.207 108.800 0.060 0.000 2.446 20 G HA2 -0.337 3.623 3.960 0.000 0.000 0.217 20 G HA3 -0.337 3.623 3.960 0.000 0.000 0.217 20 G C 1.496 176.461 174.900 0.108 0.000 1.168 20 G CA 0.728 45.877 45.100 0.081 0.000 0.771 20 G HN 0.267 nan 8.290 nan 0.000 0.551 21 F N 0.225 120.154 119.950 -0.035 0.000 2.075 21 F HA -0.045 4.482 4.527 -0.000 0.000 0.297 21 F C 2.417 178.106 175.800 -0.184 0.000 1.113 21 F CA 1.443 59.344 58.000 -0.165 0.000 1.218 21 F CB -0.059 38.761 39.000 -0.301 0.000 0.984 21 F HN 0.172 nan 8.300 nan 0.000 0.472 22 Y N -0.268 120.290 120.300 0.429 0.000 2.516 22 Y HA 0.042 4.593 4.550 0.000 0.000 0.291 22 Y C 2.362 178.529 175.900 0.445 0.000 1.131 22 Y CA 0.575 58.956 58.100 0.468 0.000 1.281 22 Y CB -0.487 38.386 38.460 0.687 0.000 1.013 22 Y HN -0.053 nan 8.280 nan 0.000 0.554 23 R N -0.023 120.752 120.500 0.459 0.000 2.075 23 R HA -0.113 4.228 4.340 0.000 0.000 0.232 23 R C 2.007 178.354 176.300 0.079 0.000 1.126 23 R CA 1.633 57.907 56.100 0.290 0.000 0.963 23 R CB -0.424 30.018 30.300 0.237 0.000 0.858 23 R HN 0.339 nan 8.270 nan 0.000 0.435 24 I N 0.632 121.191 120.570 -0.018 0.000 2.286 24 I HA -0.286 3.884 4.170 0.000 0.000 0.248 24 I C 2.203 178.206 176.117 -0.190 0.000 1.115 24 I CA 1.288 62.510 61.300 -0.131 0.000 1.392 24 I CB -0.197 37.671 38.000 -0.219 0.000 1.065 24 I HN 0.167 nan 8.210 nan 0.000 0.418 25 I N 0.179 120.616 120.570 -0.223 0.000 2.286 25 I HA -0.204 3.966 4.170 0.000 0.000 0.248 25 I C 1.795 177.713 176.117 -0.333 0.000 1.115 25 I CA 1.659 62.782 61.300 -0.295 0.000 1.392 25 I CB -0.302 37.493 38.000 -0.342 0.000 1.065 25 I HN 0.510 nan 8.210 nan 0.000 0.418 26 G N -0.684 107.959 108.800 -0.262 0.000 2.870 26 G HA2 -0.108 3.852 3.960 0.000 0.000 0.216 26 G HA3 -0.108 3.852 3.960 0.000 0.000 0.216 26 G C -0.004 174.648 174.900 -0.413 0.000 0.973 26 G CA -0.725 44.161 45.100 -0.357 0.000 0.807 26 G HN 0.075 nan 8.290 nan 0.000 0.573 27 F N 1.951 121.769 119.950 -0.220 0.000 2.443 27 F HA 0.540 5.067 4.527 -0.000 0.000 0.353 27 F C 1.012 176.650 175.800 -0.270 0.000 1.101 27 F CA 0.151 57.955 58.000 -0.327 0.000 1.226 27 F CB 1.115 39.823 39.000 -0.487 0.000 1.140 27 F HN -0.035 nan 8.300 nan 0.000 0.557 28 Q N 3.812 123.558 119.800 -0.091 0.000 2.466 28 Q HA 0.324 4.664 4.340 0.000 0.000 0.242 28 Q C -1.302 174.681 176.000 -0.028 0.000 1.046 28 Q CA -0.453 55.346 55.803 -0.005 0.000 0.841 28 Q CB 0.784 29.535 28.738 0.022 0.000 1.193 28 Q HN 0.447 nan 8.270 nan 0.000 0.508 29 F N 1.144 121.210 119.950 0.194 0.000 2.410 29 F HA 0.260 4.788 4.527 0.001 0.000 0.348 29 F C 0.674 176.567 175.800 0.154 0.000 1.106 29 F CA -0.303 57.809 58.000 0.188 0.000 1.163 29 F CB 1.300 40.428 39.000 0.214 0.000 1.129 29 F HN 0.197 nan 8.300 nan 0.000 0.516 30 T N 2.575 117.295 114.554 0.277 0.000 2.771 30 T HA 0.679 5.029 4.350 0.000 0.000 0.281 30 T C 0.041 174.755 174.700 0.024 0.000 0.982 30 T CA -0.818 61.363 62.100 0.136 0.000 0.978 30 T CB 1.406 70.316 68.868 0.071 0.000 0.930 30 T HN 0.720 nan 8.240 nan 0.000 0.447 31 A N 2.922 125.668 122.820 -0.123 0.000 2.332 31 A HA 0.604 4.924 4.320 0.000 0.000 0.258 31 A C 0.706 178.154 177.584 -0.227 0.000 1.087 31 A CA -0.561 51.213 52.037 -0.437 0.000 0.802 31 A CB 0.142 18.841 19.000 -0.501 0.000 1.042 31 A HN 0.736 nan 8.150 nan 0.000 0.489 32 S N 0.174 115.728 115.700 -0.244 0.000 2.576 32 S HA 0.127 4.597 4.470 0.000 0.000 0.276 32 S C 1.179 175.718 174.600 -0.103 0.000 1.339 32 S CA -0.411 57.705 58.200 -0.141 0.000 1.039 32 S CB 0.952 64.068 63.200 -0.139 0.000 0.902 32 S HN 0.672 nan 8.310 nan 0.000 0.516 33 K N 0.900 121.261 120.400 -0.064 0.000 2.044 33 K HA 0.057 4.377 4.320 0.000 0.000 0.204 33 K C 0.469 177.044 176.600 -0.040 0.000 1.049 33 K CA 0.889 57.150 56.287 -0.045 0.000 0.945 33 K CB -0.023 32.461 32.500 -0.028 0.000 0.724 33 K HN 0.320 nan 8.250 nan 0.000 0.440 39 E N 1.074 121.253 120.200 -0.034 0.000 2.299 39 E HA 0.436 4.786 4.350 0.000 0.000 0.272 39 E C -1.213 175.309 176.600 -0.130 0.000 1.043 39 E CA -0.221 56.142 56.400 -0.062 0.000 0.895 39 E CB 0.705 30.403 29.700 -0.003 0.000 1.011 39 E HN 0.407 nan 8.360 nan 0.000 0.432 40 V N 6.669 126.442 119.914 -0.235 0.000 2.638 40 V HA 0.348 4.469 4.120 0.000 0.000 0.306 40 V C -1.509 174.404 176.094 -0.301 0.000 1.052 40 V CA -0.554 61.504 62.300 -0.404 0.000 0.885 40 V CB 1.786 33.133 31.823 -0.793 0.000 0.999 40 V HN 0.770 nan 8.190 nan 0.000 0.424 41 H N 6.508 125.430 119.070 -0.246 0.000 2.529 41 H HA 0.590 5.146 4.556 0.000 0.000 0.348 41 H C -0.804 174.569 175.328 0.076 0.000 1.079 41 H CA -0.787 55.214 56.048 -0.078 0.000 1.198 41 H CB 2.053 31.722 29.762 -0.155 0.000 1.521 41 H HN 0.591 nan 8.280 nan 0.000 0.514 42 R N 1.685 122.344 120.500 0.265 0.000 2.534 42 R HA 0.667 5.007 4.340 0.000 0.000 0.301 42 R C -1.003 175.432 176.300 0.224 0.000 0.961 42 R CA -0.881 55.358 56.100 0.231 0.000 0.871 42 R CB 2.366 32.720 30.300 0.091 0.000 1.170 42 R HN 0.530 nan 8.270 nan 0.000 0.446 43 A N 2.102 124.977 122.820 0.091 0.000 2.355 43 A HA 0.647 4.967 4.320 0.000 0.000 0.324 43 A C -0.996 176.660 177.584 0.119 0.000 1.117 43 A CA -0.786 51.216 52.037 -0.058 0.000 0.785 43 A CB 2.032 20.730 19.000 -0.504 0.000 1.254 43 A HN 0.471 nan 8.150 nan 0.000 0.453 44 V N 2.401 122.398 119.914 0.140 0.000 2.483 44 V HA 0.723 4.843 4.120 0.000 0.000 0.297 44 V C -1.358 174.861 176.094 0.207 0.000 1.027 44 V CA -0.315 62.089 62.300 0.173 0.000 0.855 44 V CB 1.441 33.328 31.823 0.106 0.000 0.995 44 V HN 1.130 nan 8.190 nan 0.000 0.424 45 H N 5.894 125.041 119.070 0.127 0.000 2.934 45 H HA 0.492 5.048 4.556 0.001 0.000 0.340 45 H C 0.286 175.647 175.328 0.056 0.000 1.008 45 H CA -0.135 55.946 56.048 0.054 0.000 1.317 45 H CB 0.962 30.717 29.762 -0.012 0.000 1.670 45 H HN 0.798 nan 8.280 nan 0.000 0.516 46 N N 3.865 122.337 118.700 -0.380 0.000 2.721 46 N HA -0.191 4.549 4.740 0.000 0.000 0.249 46 N C 1.046 176.519 175.510 -0.061 0.000 1.072 46 N CA 1.786 54.691 53.050 -0.242 0.000 0.710 46 N CB -1.305 37.022 38.487 -0.267 0.000 0.993 46 N HN 1.200 nan 8.380 nan 0.000 0.547 47 G N -3.091 105.697 108.800 -0.020 0.000 2.199 47 G HA2 -0.315 3.645 3.960 0.000 0.000 0.254 47 G HA3 -0.315 3.645 3.960 0.000 0.000 0.254 47 G C -0.010 174.926 174.900 0.059 0.000 0.982 47 G CA 0.329 45.440 45.100 0.018 0.000 0.632 47 G HN 0.501 nan 8.290 nan 0.000 0.529 48 V N 1.065 121.039 119.914 0.100 0.000 2.427 48 V HA 0.542 4.663 4.120 0.000 0.000 0.286 48 V C 0.360 176.568 176.094 0.190 0.000 1.034 48 V CA -0.626 61.761 62.300 0.144 0.000 0.893 48 V CB 1.834 33.764 31.823 0.178 0.000 0.982 48 V HN 0.374 nan 8.190 nan 0.000 0.452 49 E N 3.879 124.177 120.200 0.163 0.000 2.130 49 E HA 0.281 4.631 4.350 0.000 0.000 0.284 49 E C -1.531 175.197 176.600 0.214 0.000 1.018 49 E CA -0.578 55.925 56.400 0.171 0.000 0.817 49 E CB 0.781 30.550 29.700 0.116 0.000 1.078 49 E HN 0.517 nan 8.360 nan 0.000 0.396 50 F N 3.932 123.898 119.950 0.025 0.000 2.334 50 F HA 0.322 4.850 4.527 0.000 0.000 0.367 50 F C -0.829 174.994 175.800 0.038 0.000 1.115 50 F CA -0.493 57.458 58.000 -0.081 0.000 1.116 50 F CB 0.943 39.688 39.000 -0.425 0.000 1.230 50 F HN 0.186 nan 8.300 nan 0.000 0.484 51 S N 5.907 121.421 115.700 -0.311 0.000 2.501 51 S HA 0.713 5.183 4.470 0.000 0.000 0.301 51 S C -1.281 173.123 174.600 -0.327 0.000 1.096 51 S CA -0.589 57.511 58.200 -0.167 0.000 1.063 51 S CB 1.648 64.888 63.200 0.068 0.000 1.042 51 S HN 0.413 nan 8.310 nan 0.000 0.494 52 L N 2.901 123.990 121.223 -0.223 0.000 2.325 52 L HA 0.505 4.845 4.340 0.000 0.000 0.281 52 L C -1.229 175.593 176.870 -0.081 0.000 1.004 52 L CA -0.434 54.280 54.840 -0.210 0.000 0.823 52 L CB 0.558 42.397 42.059 -0.368 0.000 1.236 52 L HN 0.653 nan 8.230 nan 0.000 0.415 53 Y N 0.993 121.224 120.300 -0.115 0.000 2.360 53 Y HA 0.418 4.968 4.550 0.000 0.000 0.337 53 Y C 0.695 176.561 175.900 -0.056 0.000 1.039 53 Y CA -0.317 57.746 58.100 -0.062 0.000 1.109 53 Y CB 2.217 40.644 38.460 -0.055 0.000 1.201 53 Y HN 0.522 nan 8.280 nan 0.000 0.458 54 S N 5.131 120.875 115.700 0.073 0.000 2.474 54 S HA 0.548 5.018 4.470 0.000 0.000 0.276 54 S C -0.530 174.099 174.600 0.047 0.000 1.227 54 S CA -0.517 57.701 58.200 0.030 0.000 1.050 54 S CB -0.681 62.520 63.200 0.002 0.000 0.939 54 S HN 0.548 nan 8.310 nan 0.000 0.490 55 I N 1.795 122.372 120.570 0.012 0.000 3.108 55 I HA 0.612 4.783 4.170 0.000 0.000 0.312 55 I C -0.272 175.822 176.117 -0.038 0.000 1.095 55 I CA -1.195 60.103 61.300 -0.003 0.000 1.000 55 I CB 1.374 39.371 38.000 -0.005 0.000 1.229 55 I HN 0.323 nan 8.210 nan 0.000 0.454 56 Q N 1.690 121.468 119.800 -0.036 0.000 2.312 56 Q HA 0.285 4.625 4.340 0.000 0.000 0.236 56 Q C -0.864 175.095 176.000 -0.067 0.000 0.965 56 Q CA -0.435 55.338 55.803 -0.050 0.000 0.894 56 Q CB 1.098 29.816 28.738 -0.033 0.000 1.225 56 Q HN 0.621 nan 8.270 nan 0.000 0.478 57 N N 2.749 121.402 118.700 -0.080 0.000 2.374 57 N HA -0.036 4.705 4.740 0.000 0.000 0.269 57 N C -1.897 173.582 175.510 -0.051 0.000 1.310 57 N CA -0.436 52.565 53.050 -0.082 0.000 0.877 57 N CB 0.218 38.662 38.487 -0.072 0.000 1.096 57 N HN 0.249 nan 8.380 nan 0.000 0.484 58 P HA -0.113 nan 4.420 nan 0.000 0.234 58 P C -0.125 177.161 177.300 -0.022 0.000 1.167 58 P CA 0.560 63.642 63.100 -0.030 0.000 0.763 58 P CB 0.285 31.968 31.700 -0.028 0.000 0.835 59 Q N -3.001 116.786 119.800 -0.022 0.000 2.217 59 Q HA -0.238 4.102 4.340 0.000 0.000 0.170 59 Q C 0.191 176.184 176.000 -0.010 0.000 0.597 59 Q CA 1.133 56.927 55.803 -0.015 0.000 1.426 59 Q CB -1.401 27.329 28.738 -0.014 0.000 1.504 59 Q HN 0.343 nan 8.270 nan 0.000 0.860 60 R N 0.747 121.241 120.500 -0.011 0.000 2.487 60 R HA 0.361 4.701 4.340 0.000 0.000 0.288 60 R C -1.170 175.125 176.300 -0.008 0.000 1.394 60 R CA -0.172 55.924 56.100 -0.008 0.000 1.155 60 R CB 1.548 31.844 30.300 -0.008 0.000 1.156 60 R HN -0.061 nan 8.270 nan 0.000 0.553 61 S N 2.266 117.963 115.700 -0.005 0.000 2.481 61 S HA 0.075 4.546 4.470 0.000 0.000 0.276 61 S C -0.070 174.525 174.600 -0.008 0.000 1.247 61 S CA -0.106 58.092 58.200 -0.004 0.000 1.053 61 S CB 1.169 64.374 63.200 0.008 0.000 0.925 61 S HN 0.383 nan 8.310 nan 0.000 0.491 62 Q N 2.493 122.285 119.800 -0.013 0.000 2.266 62 Q HA 0.543 4.883 4.340 0.000 0.000 0.261 62 Q C -0.480 175.503 176.000 -0.029 0.000 0.985 62 Q CA -0.790 55.003 55.803 -0.016 0.000 0.873 62 Q CB 0.829 29.560 28.738 -0.012 0.000 1.306 62 Q HN 0.728 nan 8.270 nan 0.000 0.447 63 I N 1.570 122.124 120.570 -0.027 0.000 2.517 63 I HA 0.370 4.540 4.170 0.000 0.000 0.285 63 I C -1.989 174.109 176.117 -0.033 0.000 1.106 63 I CA -1.913 59.363 61.300 -0.039 0.000 1.402 63 I CB 0.044 38.029 38.000 -0.024 0.000 1.399 63 I HN 0.443 nan 8.210 nan 0.000 0.535 64 P HA 0.210 nan 4.420 nan 0.000 0.272 64 P C 0.179 177.511 177.300 0.054 0.000 1.230 64 P CA -0.445 62.647 63.100 -0.012 0.000 0.788 64 P CB 0.925 32.560 31.700 -0.108 0.000 0.949 65 S N -0.093 115.653 115.700 0.077 0.000 2.528 65 S HA 0.040 4.511 4.470 0.000 0.000 0.219 65 S C 0.656 175.312 174.600 0.094 0.000 0.985 65 S CA -0.019 58.222 58.200 0.069 0.000 0.914 65 S CB -0.369 62.859 63.200 0.048 0.000 0.776 65 S HN 0.337 nan 8.310 nan 0.000 0.526 66 L N 2.687 124.008 121.223 0.163 0.000 2.305 66 L HA 0.373 4.713 4.340 0.000 0.000 0.281 66 L C -0.495 176.467 176.870 0.154 0.000 1.085 66 L CA 0.183 55.102 54.840 0.132 0.000 0.813 66 L CB 0.842 42.944 42.059 0.073 0.000 1.157 66 L HN 0.044 nan 8.230 nan 0.000 0.436 67 Q N 5.009 124.848 119.800 0.065 0.000 2.365 67 Q HA 0.643 4.983 4.340 0.000 0.000 0.269 67 Q C -1.406 174.584 176.000 -0.016 0.000 1.061 67 Q CA -0.700 55.136 55.803 0.056 0.000 0.816 67 Q CB 2.674 31.439 28.738 0.046 0.000 1.325 67 Q HN 0.611 nan 8.270 nan 0.000 0.446 68 L N 0.263 121.469 121.223 -0.028 0.000 2.319 68 L HA 0.877 5.217 4.340 0.000 0.000 0.267 68 L C -0.047 176.675 176.870 -0.247 0.000 1.011 68 L CA -0.969 53.758 54.840 -0.188 0.000 0.818 68 L CB 2.161 44.099 42.059 -0.202 0.000 1.316 68 L HN 0.739 nan 8.230 nan 0.000 0.432 69 G N 0.824 109.335 108.800 -0.483 0.000 2.687 69 G HA2 0.720 4.680 3.960 0.000 0.000 0.301 69 G HA3 0.720 4.680 3.960 0.000 0.000 0.301 69 G C -1.691 172.868 174.900 -0.569 0.000 1.416 69 G CA -0.192 44.698 45.100 -0.350 0.000 1.005 69 G HN 0.207 nan 8.290 nan 0.000 0.509 70 F N -0.123 119.857 119.950 0.051 0.000 2.565 70 F HA 0.496 5.024 4.527 0.001 0.000 0.313 70 F C 0.295 176.099 175.800 0.006 0.000 1.091 70 F CA -0.784 57.233 58.000 0.028 0.000 0.915 70 F CB 2.714 41.734 39.000 0.034 0.000 1.208 70 F HN 0.239 nan 8.300 nan 0.000 0.453 71 Q N 3.678 123.591 119.800 0.188 0.000 2.314 71 Q HA 0.706 5.046 4.340 0.000 0.000 0.259 71 Q C -0.827 175.210 176.000 0.062 0.000 0.951 71 Q CA -0.566 55.295 55.803 0.097 0.000 0.909 71 Q CB 2.148 30.923 28.738 0.061 0.000 1.236 71 Q HN 0.663 nan 8.270 nan 0.000 0.444 72 I N -1.366 119.221 120.570 0.029 0.000 3.145 72 I HA 0.667 4.837 4.170 0.000 0.000 0.313 72 I C -0.140 175.965 176.117 -0.021 0.000 1.122 72 I CA -1.081 60.207 61.300 -0.020 0.000 0.987 72 I CB 2.221 40.193 38.000 -0.048 0.000 1.236 72 I HN 0.384 nan 8.210 nan 0.000 0.453 73 T N -1.848 112.683 114.554 -0.038 0.000 2.929 73 T HA 0.428 4.779 4.350 0.000 0.000 0.284 73 T C -0.457 174.220 174.700 -0.039 0.000 1.014 73 T CA -0.352 61.729 62.100 -0.032 0.000 1.051 73 T CB 1.047 69.897 68.868 -0.031 0.000 1.028 73 T HN 0.771 nan 8.240 nan 0.000 0.485 74 D N 0.117 120.499 120.400 -0.031 0.000 2.828 74 D HA -0.132 4.508 4.640 0.000 0.000 0.241 74 D C 0.633 176.911 176.300 -0.037 0.000 1.142 74 D CA 0.400 54.380 54.000 -0.033 0.000 0.755 74 D CB -1.362 39.416 40.800 -0.038 0.000 1.014 74 D HN 0.572 nan 8.370 nan 0.000 0.420 75 L N 0.494 121.701 121.223 -0.027 0.000 1.990 75 L HA -0.221 4.119 4.340 0.000 0.000 0.213 75 L C 2.199 179.052 176.870 -0.028 0.000 1.072 75 L CA 2.086 56.911 54.840 -0.024 0.000 0.755 75 L CB -0.053 42.001 42.059 -0.009 0.000 0.889 75 L HN 0.246 nan 8.230 nan 0.000 0.432 76 E N -0.968 119.218 120.200 -0.023 0.000 2.106 76 E HA -0.197 4.153 4.350 0.000 0.000 0.192 76 E C 2.076 178.657 176.600 -0.031 0.000 0.984 76 E CA 0.980 57.367 56.400 -0.022 0.000 0.806 76 E CB 0.024 29.714 29.700 -0.015 0.000 0.750 76 E HN 0.326 nan 8.360 nan 0.000 0.458 77 K N 0.111 120.490 120.400 -0.035 0.000 2.097 77 K HA -0.039 4.281 4.320 0.000 0.000 0.205 77 K C 2.217 178.781 176.600 -0.059 0.000 1.050 77 K CA 1.129 57.391 56.287 -0.041 0.000 0.938 77 K CB -0.577 31.900 32.500 -0.038 0.000 0.718 77 K HN 0.115 nan 8.250 nan 0.000 0.442 78 T N 1.665 116.176 114.554 -0.072 0.000 2.708 78 T HA -0.086 4.264 4.350 0.000 0.000 0.266 78 T C 2.148 176.775 174.700 -0.122 0.000 1.037 78 T CA 1.257 63.292 62.100 -0.108 0.000 1.146 78 T CB -0.274 68.523 68.868 -0.118 0.000 0.865 78 T HN -0.102 nan 8.240 nan 0.000 0.435 79 V N 1.567 121.428 119.914 -0.087 0.000 2.407 79 V HA -0.229 3.891 4.120 0.000 0.000 0.248 79 V C 2.652 178.709 176.094 -0.061 0.000 1.055 79 V CA 1.656 63.913 62.300 -0.072 0.000 1.049 79 V CB -0.715 31.089 31.823 -0.033 0.000 0.662 79 V HN 0.509 nan 8.190 nan 0.000 0.455 80 Q N -0.380 119.389 119.800 -0.051 0.000 2.096 80 Q HA -0.269 4.071 4.340 0.000 0.000 0.204 80 Q C 2.282 178.253 176.000 -0.049 0.000 0.982 80 Q CA 2.087 57.866 55.803 -0.040 0.000 0.850 80 Q CB -0.149 28.569 28.738 -0.034 0.000 0.901 80 Q HN 0.718 nan 8.270 nan 0.000 0.422 81 E N 0.116 120.273 120.200 -0.071 0.000 2.158 81 E HA -0.105 4.245 4.350 0.000 0.000 0.191 81 E C 1.957 178.497 176.600 -0.101 0.000 0.982 81 E CA 0.524 56.877 56.400 -0.079 0.000 0.823 81 E CB 0.071 29.717 29.700 -0.091 0.000 0.766 81 E HN 0.303 nan 8.360 nan 0.000 0.468 82 L N 0.556 121.688 121.223 -0.151 0.000 2.156 82 L HA -0.117 4.223 4.340 0.000 0.000 0.208 82 L C 2.116 178.965 176.870 -0.034 0.000 1.095 82 L CA 0.577 55.294 54.840 -0.206 0.000 0.770 82 L CB -0.075 41.754 42.059 -0.384 0.000 0.914 82 L HN 0.042 nan 8.230 nan 0.000 0.439 83 V N -0.821 119.084 119.914 -0.014 0.000 3.380 83 V HA -0.139 3.981 4.120 0.000 0.000 0.268 83 V C 1.916 178.017 176.094 0.012 0.000 1.168 83 V CA 1.073 63.385 62.300 0.020 0.000 1.156 83 V CB -0.694 31.137 31.823 0.013 0.000 0.785 83 V HN 0.379 nan 8.190 nan 0.000 0.487 84 K N 0.050 120.449 120.400 -0.002 0.000 2.444 84 K HA 0.181 4.501 4.320 0.000 0.000 0.193 84 K C 0.289 176.896 176.600 0.011 0.000 1.024 84 K CA 0.127 56.414 56.287 -0.000 0.000 1.077 84 K CB 0.277 32.770 32.500 -0.011 0.000 0.833 84 K HN 0.306 nan 8.250 nan 0.000 0.517 85 I N 2.744 123.332 120.570 0.031 0.000 2.342 85 I HA 0.179 4.349 4.170 0.000 0.000 0.291 85 I C -2.337 173.806 176.117 0.043 0.000 1.010 85 I CA -3.280 58.053 61.300 0.055 0.000 1.308 85 I CB 0.602 38.679 38.000 0.127 0.000 1.400 85 I HN -0.251 nan 8.210 nan 0.000 0.488 86 P HA 0.165 nan 4.420 nan 0.000 0.264 86 P C 0.888 178.162 177.300 -0.044 0.000 1.193 86 P CA 0.683 63.779 63.100 -0.007 0.000 0.763 86 P CB 0.578 32.275 31.700 -0.005 0.000 0.810 87 G N 2.018 110.781 108.800 -0.061 0.000 2.258 87 G HA2 -0.183 3.777 3.960 0.000 0.000 0.233 87 G HA3 -0.183 3.777 3.960 0.000 0.000 0.233 87 G C 0.387 175.233 174.900 -0.090 0.000 1.006 87 G CA -0.011 45.017 45.100 -0.121 0.000 0.620 87 G HN 0.860 nan 8.290 nan 0.000 0.511 88 A N 0.812 123.619 122.820 -0.022 0.000 2.363 88 A HA 0.864 5.184 4.320 0.000 0.000 0.270 88 A C 0.248 177.862 177.584 0.051 0.000 1.121 88 A CA 0.787 52.851 52.037 0.044 0.000 0.800 88 A CB 0.207 19.344 19.000 0.228 0.000 1.052 88 A HN 1.697 nan 8.150 nan 0.000 0.493 89 M N 1.828 121.461 119.600 0.055 0.000 2.470 89 M HA 0.521 5.001 4.480 0.000 0.000 0.285 89 M C -1.050 175.286 176.300 0.059 0.000 1.213 89 M CA -0.562 54.765 55.300 0.045 0.000 0.901 89 M CB 1.444 34.054 32.600 0.017 0.000 1.718 89 M HN 0.537 nan 8.290 nan 0.000 0.469 90 C N 4.869 124.198 119.300 0.049 0.000 2.394 90 C HA 0.535 4.995 4.460 0.000 0.000 0.362 90 C C 1.578 176.590 174.990 0.037 0.000 1.268 90 C CA -0.502 58.546 59.018 0.049 0.000 1.828 90 C CB -0.913 26.848 27.740 0.035 0.000 2.442 90 C HN 0.971 nan 8.230 nan 0.000 0.549 91 I N 3.327 123.923 120.570 0.042 0.000 3.172 91 I HA 0.311 4.481 4.170 0.000 0.000 0.278 91 I C 0.113 176.248 176.117 0.029 0.000 1.174 91 I CA 0.418 61.738 61.300 0.032 0.000 1.445 91 I CB -0.167 37.852 38.000 0.032 0.000 1.175 91 I HN 0.485 nan 8.210 nan 0.000 0.447 92 L N 3.007 124.250 121.223 0.034 0.000 2.319 92 L HA 0.533 4.873 4.340 0.000 0.000 0.281 92 L C -0.774 176.113 176.870 0.027 0.000 1.005 92 L CA -0.354 54.503 54.840 0.028 0.000 0.828 92 L CB 0.991 43.067 42.059 0.029 0.000 1.227 92 L HN 0.054 nan 8.230 nan 0.000 0.415 93 D N 6.172 126.584 120.400 0.020 0.000 2.400 93 D HA 0.111 4.751 4.640 0.000 0.000 0.238 93 D C -2.295 174.014 176.300 0.015 0.000 1.157 93 D CA -0.730 53.280 54.000 0.016 0.000 0.889 93 D CB 0.511 41.318 40.800 0.011 0.000 1.199 93 D HN 0.378 nan 8.370 nan 0.000 0.436 94 P HA -0.034 nan 4.420 nan 0.000 0.258 94 P C -0.754 176.551 177.300 0.008 0.000 1.172 94 P CA 0.705 63.810 63.100 0.009 0.000 0.762 94 P CB 0.339 32.041 31.700 0.003 0.000 0.764 95 T N 2.416 116.976 114.554 0.010 0.000 2.952 95 T HA 0.208 4.558 4.350 0.000 0.000 0.305 95 T C -0.799 173.906 174.700 0.008 0.000 1.064 95 T CA -0.723 61.382 62.100 0.009 0.000 1.008 95 T CB 1.190 70.065 68.868 0.010 0.000 1.078 95 T HN 0.195 nan 8.240 nan 0.000 0.459 96 D N 3.455 123.859 120.400 0.006 0.000 2.371 96 D HA 0.315 4.955 4.640 0.000 0.000 0.256 96 D C -0.071 176.232 176.300 0.006 0.000 1.193 96 D CA 0.410 54.413 54.000 0.006 0.000 0.881 96 D CB 0.590 41.392 40.800 0.004 0.000 1.143 96 D HN 0.368 nan 8.370 nan 0.000 0.473 97 M N 2.012 121.616 119.600 0.007 0.000 2.658 97 M HA 0.381 4.861 4.480 0.000 0.000 0.295 97 M C -2.347 173.957 176.300 0.006 0.000 1.248 97 M CA -1.773 53.532 55.300 0.007 0.000 0.843 97 M CB 1.826 34.432 32.600 0.009 0.000 1.749 97 M HN -0.011 nan 8.290 nan 0.000 0.464 101 K N 1.248 121.653 120.400 0.008 0.000 2.412 101 K HA 0.373 4.693 4.320 0.000 0.000 0.281 101 K C -0.145 176.463 176.600 0.014 0.000 1.027 101 K CA 0.078 56.370 56.287 0.009 0.000 0.989 101 K CB 0.783 33.286 32.500 0.006 0.000 0.935 101 K HN 0.398 nan 8.250 nan 0.000 0.475 102 K N 1.794 122.203 120.400 0.016 0.000 2.426 102 K HA 0.619 4.939 4.320 0.000 0.000 0.251 102 K C -1.927 174.688 176.600 0.025 0.000 0.941 102 K CA -0.771 55.529 56.287 0.023 0.000 0.808 102 K CB 1.951 34.465 32.500 0.022 0.000 1.265 102 K HN 0.647 nan 8.250 nan 0.000 0.432 103 A N 3.610 126.451 122.820 0.035 0.000 2.539 103 A HA 0.682 5.002 4.320 0.000 0.000 0.296 103 A C -1.395 176.224 177.584 0.058 0.000 1.073 103 A CA -0.813 51.248 52.037 0.039 0.000 0.700 103 A CB 0.927 19.945 19.000 0.031 0.000 1.296 103 A HN 0.637 nan 8.150 nan 0.000 0.405 104 I N 1.503 122.109 120.570 0.060 0.000 2.418 104 I HA 0.582 4.752 4.170 0.000 0.000 0.287 104 I C -0.635 175.537 176.117 0.092 0.000 1.008 104 I CA -0.962 60.386 61.300 0.080 0.000 1.104 104 I CB 1.720 39.758 38.000 0.065 0.000 1.264 104 I HN 0.412 nan 8.210 nan 0.000 0.438 105 V N 7.302 127.299 119.914 0.139 0.000 2.823 105 V HA 0.536 4.656 4.120 0.000 0.000 0.312 105 V C -1.182 175.030 176.094 0.196 0.000 1.072 105 V CA -0.727 61.675 62.300 0.170 0.000 0.937 105 V CB 2.626 34.567 31.823 0.196 0.000 1.013 105 V HN 0.520 nan 8.190 nan 0.000 0.430 106 L N 4.974 126.277 121.223 0.134 0.000 2.289 106 L HA 0.547 4.888 4.340 0.000 0.000 0.285 106 L C -0.314 176.478 176.870 -0.130 0.000 1.049 106 L CA -0.026 54.831 54.840 0.028 0.000 0.804 106 L CB 1.455 43.514 42.059 -0.001 0.000 1.195 106 L HN 0.900 nan 8.230 nan 0.000 0.428 107 D N 4.171 124.343 120.400 -0.380 0.000 2.348 107 D HA 0.274 4.914 4.640 0.000 0.000 0.249 107 D C -2.140 173.902 176.300 -0.431 0.000 1.110 107 D CA -2.127 51.327 54.000 -0.909 0.000 0.967 107 D CB 0.432 40.553 40.800 -1.132 0.000 1.139 107 D HN 0.236 nan 8.370 nan 0.000 0.466 108 P HA -0.132 nan 4.420 nan 0.000 0.219 108 P C 0.258 177.354 177.300 -0.340 0.000 1.144 108 P CA 1.172 64.073 63.100 -0.332 0.000 0.806 108 P CB 0.170 31.711 31.700 -0.266 0.000 0.771 109 D N -2.442 117.860 120.400 -0.163 0.000 2.348 109 D HA 0.132 4.772 4.640 0.000 0.000 0.211 109 D C 1.533 177.677 176.300 -0.260 0.000 0.998 109 D CA 1.036 54.967 54.000 -0.114 0.000 0.873 109 D CB -0.384 40.371 40.800 -0.075 0.000 0.925 109 D HN 0.113 nan 8.370 nan 0.000 0.524 110 G N 0.511 109.165 108.800 -0.244 0.000 2.131 110 G HA2 -0.248 3.712 3.960 0.000 0.000 0.223 110 G HA3 -0.248 3.712 3.960 0.000 0.000 0.223 110 G C -0.158 174.633 174.900 -0.182 0.000 0.990 110 G CA -0.331 44.653 45.100 -0.193 0.000 0.671 110 G HN 0.441 nan 8.290 nan 0.000 0.521 111 H N 0.659 119.718 119.070 -0.017 0.000 2.652 111 H HA 0.533 5.090 4.556 0.001 0.000 0.349 111 H C 0.514 175.857 175.328 0.025 0.000 1.099 111 H CA 0.533 56.596 56.048 0.025 0.000 1.417 111 H CB 1.114 30.924 29.762 0.080 0.000 1.457 111 H HN 0.132 nan 8.280 nan 0.000 0.568 112 S N 3.690 119.492 115.700 0.170 0.000 2.439 112 S HA 0.181 4.651 4.470 0.000 0.000 0.282 112 S C -0.132 174.564 174.600 0.160 0.000 1.170 112 S CA -0.588 57.689 58.200 0.129 0.000 1.054 112 S CB -0.058 63.195 63.200 0.087 0.000 0.956 112 S HN 0.340 nan 8.310 nan 0.000 0.490 113 I N 3.416 124.106 120.570 0.201 0.000 2.330 113 I HA 0.339 4.509 4.170 0.000 0.000 0.289 113 I C 0.574 176.815 176.117 0.207 0.000 1.001 113 I CA -0.485 60.975 61.300 0.266 0.000 1.193 113 I CB 1.051 39.327 38.000 0.460 0.000 1.345 113 I HN 0.600 nan 8.210 nan 0.000 0.461 114 E N 6.687 126.971 120.200 0.141 0.000 2.249 114 E HA 0.577 4.927 4.350 0.000 0.000 0.280 114 E C -1.377 175.306 176.600 0.138 0.000 1.016 114 E CA -0.564 55.898 56.400 0.104 0.000 0.830 114 E CB 1.328 31.056 29.700 0.048 0.000 1.081 114 E HN 0.463 nan 8.360 nan 0.000 0.395 115 L N 4.013 125.308 121.223 0.120 0.000 2.385 115 L HA 0.518 4.858 4.340 0.000 0.000 0.273 115 L C -0.918 175.995 176.870 0.073 0.000 0.990 115 L CA -0.912 54.002 54.840 0.123 0.000 0.821 115 L CB 1.839 43.958 42.059 0.101 0.000 1.279 115 L HN 0.610 nan 8.230 nan 0.000 0.412 116 C N 1.502 120.843 119.300 0.068 0.000 2.707 116 C HA 0.548 5.008 4.460 0.000 0.000 0.313 116 C C -0.178 174.832 174.990 0.032 0.000 1.209 116 C CA -0.687 58.355 59.018 0.042 0.000 1.635 116 C CB 2.141 29.902 27.740 0.035 0.000 2.206 116 C HN 0.786 nan 8.230 nan 0.000 0.485 117 E N 1.618 121.829 120.200 0.019 0.000 2.210 117 E HA 0.807 5.157 4.350 0.000 0.000 0.266 117 E C -1.507 175.099 176.600 0.009 0.000 0.883 117 E CA -0.309 56.098 56.400 0.011 0.000 0.761 117 E CB 1.033 30.734 29.700 0.003 0.000 1.156 117 E HN 0.586 nan 8.360 nan 0.000 0.412 118 L N 0.000 121.227 121.223 0.007 0.000 2.949 118 L HA 0.000 4.340 4.340 0.000 0.000 0.249 118 L CA 0.000 54.843 54.840 0.006 0.000 0.813 118 L CB 0.000 42.064 42.059 0.008 0.000 0.961 118 L HN 0.000 nan 8.230 nan 0.000 0.502