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 1sqe_1_A DATA FIRST_RESID 16 DATA SEQUENCE HMFMAENRLQ LQKGSAEETI ERFYNRQGIE TIEGFQQMFV TKTLNTEDTD DATA SEQUENCE EVKILTIWES EDSFNNWLNS DVFKEAHXXX XXXXXDDGQQ SPILSNKVFK DATA SEQUENCE YDIGYHYQK 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 16 H HA 0.000 nan 4.556 nan 0.000 0.296 16 H C 0.000 175.410 175.328 0.137 0.000 0.993 16 H CA 0.000 56.110 56.048 0.103 0.000 1.023 16 H CB 0.000 29.814 29.762 0.088 0.000 1.292 17 M N 1.355 120.985 119.600 0.051 0.000 2.252 17 M HA 0.176 4.671 4.480 0.024 0.000 0.321 17 M C -0.710 175.711 176.300 0.201 0.000 1.070 17 M CA 0.670 55.992 55.300 0.036 0.000 1.143 17 M CB 0.313 32.938 32.600 0.040 0.000 1.498 17 M HN 0.338 nan 8.290 nan 0.000 0.445 18 F N 2.988 122.980 119.950 0.069 0.000 2.565 18 F HA 0.662 5.204 4.527 0.025 0.000 0.313 18 F C -1.103 174.813 175.800 0.193 0.000 1.091 18 F CA -0.982 57.088 58.000 0.117 0.000 0.915 18 F CB 1.514 40.572 39.000 0.096 0.000 1.208 18 F HN 0.515 nan 8.300 nan 0.000 0.453 19 M N 5.299 124.470 119.600 -0.716 0.000 2.326 19 M HA 0.802 5.296 4.480 0.024 0.000 0.306 19 M C -1.850 174.019 176.300 -0.717 0.000 1.054 19 M CA -0.509 54.532 55.300 -0.432 0.000 0.922 19 M CB 1.743 34.220 32.600 -0.205 0.000 1.632 19 M HN 0.807 nan 8.290 nan 0.000 0.436 20 A N 3.633 126.254 122.820 -0.330 0.000 2.350 20 A HA 0.713 5.048 4.320 0.024 0.000 0.324 20 A C -1.318 176.317 177.584 0.085 0.000 1.118 20 A CA -0.563 51.304 52.037 -0.284 0.000 0.783 20 A CB 1.426 20.062 19.000 -0.607 0.000 1.236 20 A HN 0.859 nan 8.150 nan 0.000 0.457 21 E N 1.452 121.771 120.200 0.198 0.000 2.234 21 E HA 0.353 4.718 4.350 0.024 0.000 0.266 21 E C -1.507 175.268 176.600 0.291 0.000 0.877 21 E CA -0.655 55.909 56.400 0.273 0.000 0.758 21 E CB 1.241 31.167 29.700 0.377 0.000 1.170 21 E HN 0.568 nan 8.360 nan 0.000 0.415 22 N N 3.849 122.696 118.700 0.245 0.000 2.558 22 N HA 0.183 4.937 4.740 0.024 0.000 0.242 22 N C -1.400 174.199 175.510 0.147 0.000 0.979 22 N CA -0.461 52.718 53.050 0.215 0.000 0.931 22 N CB 0.822 39.440 38.487 0.217 0.000 1.122 22 N HN 0.460 nan 8.380 nan 0.000 0.508 23 R N 4.390 125.011 120.500 0.202 0.000 2.207 23 R HA 0.404 4.759 4.340 0.024 0.000 0.334 23 R C -0.902 175.452 176.300 0.090 0.000 1.013 23 R CA -0.393 55.799 56.100 0.153 0.000 0.858 23 R CB 0.384 30.842 30.300 0.263 0.000 1.094 23 R HN 0.493 nan 8.270 nan 0.000 0.457 24 L N 4.158 125.385 121.223 0.007 0.000 2.322 24 L HA 0.394 4.748 4.340 0.024 0.000 0.281 24 L C -0.384 176.498 176.870 0.020 0.000 1.014 24 L CA -1.044 53.788 54.840 -0.012 0.000 0.815 24 L CB 1.978 43.953 42.059 -0.141 0.000 1.247 24 L HN 0.454 nan 8.230 nan 0.000 0.421 25 Q N 3.569 123.396 119.800 0.045 0.000 2.307 25 Q HA 0.619 4.973 4.340 0.024 0.000 0.262 25 Q C -0.930 175.105 176.000 0.058 0.000 0.961 25 Q CA -0.652 55.180 55.803 0.049 0.000 0.882 25 Q CB 2.579 31.349 28.738 0.053 0.000 1.264 25 Q HN 0.363 nan 8.270 nan 0.000 0.446 26 L N 1.162 122.421 121.223 0.061 0.000 2.286 26 L HA 0.370 4.724 4.340 0.024 0.000 0.265 26 L C 0.141 177.044 176.870 0.055 0.000 1.012 26 L CA -0.898 53.984 54.840 0.071 0.000 0.818 26 L CB 0.973 43.087 42.059 0.093 0.000 1.337 26 L HN 0.484 nan 8.230 nan 0.000 0.438 27 Q N 1.032 120.863 119.800 0.052 0.000 2.286 27 Q HA 0.038 4.392 4.340 0.024 0.000 0.290 27 Q C -0.533 175.490 176.000 0.038 0.000 1.049 27 Q CA 0.190 56.017 55.803 0.040 0.000 0.923 27 Q CB 0.390 29.150 28.738 0.035 0.000 1.183 27 Q HN 0.276 nan 8.270 nan 0.000 0.383 28 K N 2.538 122.958 120.400 0.032 0.000 2.466 28 K HA 0.183 4.517 4.320 0.024 0.000 0.278 28 K C 0.720 177.337 176.600 0.028 0.000 1.048 28 K CA 1.546 57.851 56.287 0.030 0.000 1.088 28 K CB -0.394 32.121 32.500 0.024 0.000 0.884 28 K HN 0.766 nan 8.250 nan 0.000 0.478 29 G N 2.285 111.103 108.800 0.030 0.000 2.195 29 G HA2 -0.311 3.663 3.960 0.024 0.000 0.246 29 G HA3 -0.311 3.663 3.960 0.024 0.000 0.246 29 G C 0.670 175.588 174.900 0.029 0.000 0.984 29 G CA 0.655 45.772 45.100 0.027 0.000 0.633 29 G HN 0.885 nan 8.290 nan 0.000 0.525 30 S N -0.056 115.665 115.700 0.035 0.000 2.575 30 S HA 0.613 5.097 4.470 0.024 0.000 0.215 30 S C 2.361 176.989 174.600 0.046 0.000 0.966 30 S CA 1.072 59.294 58.200 0.036 0.000 0.911 30 S CB 0.371 63.595 63.200 0.040 0.000 0.780 30 S HN 1.636 nan 8.310 nan 0.000 0.514 31 A N 2.492 125.347 122.820 0.058 0.000 1.851 31 A HA -0.116 4.218 4.320 0.024 0.000 0.216 31 A C 2.085 179.701 177.584 0.053 0.000 1.195 31 A CA 1.849 53.932 52.037 0.077 0.000 0.622 31 A CB -0.983 18.066 19.000 0.081 0.000 0.831 31 A HN 0.497 nan 8.150 nan 0.000 0.444 32 E N 0.311 120.534 120.200 0.037 0.000 2.147 32 E HA -0.232 4.133 4.350 0.024 0.000 0.199 32 E C 1.893 178.485 176.600 -0.012 0.000 1.005 32 E CA 1.801 58.213 56.400 0.020 0.000 0.810 32 E CB -0.316 29.396 29.700 0.020 0.000 0.736 32 E HN 0.949 nan 8.360 nan 0.000 0.460 33 E N -1.089 119.102 120.200 -0.015 0.000 2.400 33 E HA 0.041 4.406 4.350 0.024 0.000 0.195 33 E C 1.202 177.758 176.600 -0.073 0.000 1.012 33 E CA 0.971 57.347 56.400 -0.040 0.000 0.875 33 E CB 0.199 29.884 29.700 -0.025 0.000 0.859 33 E HN 0.061 nan 8.360 nan 0.000 0.498 34 T N 1.193 115.714 114.554 -0.055 0.000 3.046 34 T HA 0.131 4.496 4.350 0.024 0.000 0.242 34 T C 1.825 176.408 174.700 -0.194 0.000 1.018 34 T CA 0.009 62.051 62.100 -0.097 0.000 1.131 34 T CB -0.092 68.792 68.868 0.026 0.000 0.904 34 T HN 0.099 nan 8.240 nan 0.000 0.459 35 I N 1.860 122.407 120.570 -0.039 0.000 2.145 35 I HA -0.293 3.891 4.170 0.024 0.000 0.244 35 I C 2.286 178.144 176.117 -0.432 0.000 1.075 35 I CA 1.752 63.064 61.300 0.020 0.000 1.332 35 I CB -0.103 37.961 38.000 0.108 0.000 1.033 35 I HN 0.341 nan 8.210 nan 0.000 0.410 36 E N 0.341 120.152 120.200 -0.647 0.000 2.273 36 E HA -0.296 4.068 4.350 0.024 0.000 0.198 36 E C 2.105 178.302 176.600 -0.671 0.000 1.002 36 E CA 1.400 57.193 56.400 -1.012 0.000 0.828 36 E CB -0.256 29.132 29.700 -0.520 0.000 0.747 36 E HN 0.657 nan 8.360 nan 0.000 0.491 37 R N 0.477 120.638 120.500 -0.564 0.000 2.115 37 R HA -0.114 4.241 4.340 0.024 0.000 0.230 37 R C 1.511 177.598 176.300 -0.355 0.000 1.111 37 R CA 1.315 57.128 56.100 -0.477 0.000 0.976 37 R CB -0.509 29.426 30.300 -0.609 0.000 0.870 37 R HN 0.083 nan 8.270 nan 0.000 0.445 38 F N 0.196 120.116 119.950 -0.049 0.000 2.771 38 F HA 0.054 4.595 4.527 0.023 0.000 0.299 38 F C 1.170 177.129 175.800 0.266 0.000 1.177 38 F CA 0.038 58.100 58.000 0.103 0.000 1.450 38 F CB -0.294 38.791 39.000 0.141 0.000 1.114 38 F HN -0.062 nan 8.300 nan 0.000 0.587 39 Y N -0.662 119.720 120.300 0.136 0.000 2.583 39 Y HA 0.018 4.584 4.550 0.027 0.000 0.293 39 Y C 1.210 177.139 175.900 0.049 0.000 1.157 39 Y CA -0.461 57.692 58.100 0.088 0.000 1.315 39 Y CB -1.173 37.316 38.460 0.049 0.000 1.021 39 Y HN -0.041 nan 8.280 nan 0.000 0.536 40 N N 1.534 120.348 118.700 0.190 0.000 2.431 40 N HA -0.014 4.741 4.740 0.024 0.000 0.265 40 N C 1.041 176.609 175.510 0.097 0.000 1.184 40 N CA 0.180 53.292 53.050 0.102 0.000 0.943 40 N CB 0.537 39.053 38.487 0.049 0.000 1.080 40 N HN 0.244 nan 8.380 nan 0.000 0.477 41 R N 2.162 122.687 120.500 0.041 0.000 2.115 41 R HA -0.005 4.349 4.340 0.024 0.000 0.226 41 R C 0.097 176.411 176.300 0.024 0.000 1.100 41 R CA 0.537 56.620 56.100 -0.030 0.000 0.980 41 R CB -0.038 30.187 30.300 -0.126 0.000 0.875 41 R HN 0.685 nan 8.270 nan 0.000 0.445 42 Q N -0.933 118.906 119.800 0.064 0.000 2.451 42 Q HA -0.204 4.150 4.340 0.024 0.000 0.305 42 Q C 0.363 176.477 176.000 0.191 0.000 1.345 42 Q CA 0.304 56.184 55.803 0.130 0.000 0.854 42 Q CB -1.945 26.903 28.738 0.184 0.000 1.162 42 Q HN 0.728 nan 8.270 nan 0.000 0.440 43 G N 0.066 108.909 108.800 0.072 0.000 2.153 43 G HA2 -0.358 3.616 3.960 0.024 0.000 0.252 43 G HA3 -0.358 3.616 3.960 0.024 0.000 0.252 43 G C 0.501 175.402 174.900 0.002 0.000 0.994 43 G CA 0.417 45.559 45.100 0.071 0.000 0.698 43 G HN 0.616 nan 8.290 nan 0.000 0.521 44 I N 0.778 121.164 120.570 -0.307 0.000 2.361 44 I HA -0.133 4.052 4.170 0.024 0.000 0.251 44 I C 2.557 178.133 176.117 -0.901 0.000 1.133 44 I CA 2.023 62.765 61.300 -0.929 0.000 1.413 44 I CB 0.030 37.216 38.000 -1.357 0.000 1.073 44 I HN 0.433 nan 8.210 nan 0.000 0.424 45 E N 0.312 120.070 120.200 -0.735 0.000 2.511 45 E HA -0.155 4.210 4.350 0.024 0.000 0.196 45 E C 1.542 178.082 176.600 -0.100 0.000 1.066 45 E CA 1.277 57.398 56.400 -0.465 0.000 0.871 45 E CB -0.939 28.621 29.700 -0.233 0.000 0.863 45 E HN 0.577 nan 8.360 nan 0.000 0.520 46 T N -1.165 113.355 114.554 -0.056 0.000 3.129 46 T HA 0.171 4.535 4.350 0.024 0.000 0.251 46 T C 0.906 175.674 174.700 0.113 0.000 1.117 46 T CA -0.382 61.747 62.100 0.048 0.000 1.034 46 T CB -0.115 68.796 68.868 0.073 0.000 0.968 46 T HN -0.029 nan 8.240 nan 0.000 0.526 47 I N 2.584 123.242 120.570 0.148 0.000 2.371 47 I HA 0.393 4.577 4.170 0.024 0.000 0.290 47 I C 0.427 176.709 176.117 0.275 0.000 1.028 47 I CA -1.112 60.347 61.300 0.265 0.000 1.345 47 I CB 0.704 38.976 38.000 0.453 0.000 1.407 47 I HN 0.194 nan 8.210 nan 0.000 0.501 48 E N 4.101 124.430 120.200 0.216 0.000 2.417 48 E HA 0.333 4.697 4.350 0.024 0.000 0.261 48 E C 1.039 177.787 176.600 0.245 0.000 1.000 48 E CA 1.269 57.778 56.400 0.181 0.000 0.919 48 E CB 0.302 30.077 29.700 0.125 0.000 0.955 48 E HN 0.825 nan 8.360 nan 0.000 0.455 49 G N 3.894 112.822 108.800 0.213 0.000 2.232 49 G HA2 -0.293 3.682 3.960 0.024 0.000 0.226 49 G HA3 -0.293 3.682 3.960 0.024 0.000 0.226 49 G C 0.108 175.174 174.900 0.276 0.000 0.996 49 G CA -0.149 45.100 45.100 0.248 0.000 0.626 49 G HN 0.558 nan 8.290 nan 0.000 0.509 50 F N 2.566 122.577 119.950 0.102 0.000 2.538 50 F HA 0.564 5.107 4.527 0.026 0.000 0.371 50 F C 1.274 176.875 175.800 -0.331 0.000 1.087 50 F CA 0.879 58.647 58.000 -0.387 0.000 1.250 50 F CB 0.830 39.520 39.000 -0.516 0.000 1.110 50 F HN 0.218 nan 8.300 nan 0.000 0.570 51 Q N 3.077 121.977 119.800 -1.501 0.000 2.580 51 Q HA 0.236 4.590 4.340 0.024 0.000 0.239 51 Q C -0.474 174.762 176.000 -1.273 0.000 0.873 51 Q CA 0.045 55.210 55.803 -1.062 0.000 0.951 51 Q CB 0.767 29.157 28.738 -0.581 0.000 1.172 51 Q HN 0.692 nan 8.270 nan 0.000 0.616 52 Q N -0.254 118.703 119.800 -1.405 0.000 2.511 52 Q HA 0.616 4.970 4.340 0.024 0.000 0.289 52 Q C -1.589 174.096 176.000 -0.524 0.000 1.021 52 Q CA -0.405 54.897 55.803 -0.835 0.000 0.785 52 Q CB 3.079 31.509 28.738 -0.512 0.000 1.472 52 Q HN 0.041 nan 8.270 nan 0.000 0.411 53 M N 1.599 121.019 119.600 -0.301 0.000 2.324 53 M HA 0.606 5.100 4.480 0.024 0.000 0.288 53 M C -2.110 174.018 176.300 -0.287 0.000 1.097 53 M CA -0.435 54.819 55.300 -0.075 0.000 0.928 53 M CB 1.525 34.182 32.600 0.095 0.000 1.648 53 M HN 0.622 nan 8.290 nan 0.000 0.460 54 F N 3.195 123.132 119.950 -0.022 0.000 2.551 54 F HA 0.723 5.260 4.527 0.017 0.000 0.316 54 F C -0.701 175.098 175.800 -0.001 0.000 1.089 54 F CA -0.821 57.156 58.000 -0.039 0.000 0.915 54 F CB 2.271 41.240 39.000 -0.053 0.000 1.186 54 F HN 0.188 nan 8.300 nan 0.000 0.456 55 V N 1.776 121.792 119.914 0.170 0.000 2.443 55 V HA 0.595 4.730 4.120 0.024 0.000 0.293 55 V C -0.355 175.832 176.094 0.155 0.000 1.021 55 V CA -0.651 61.753 62.300 0.174 0.000 0.848 55 V CB 1.752 33.719 31.823 0.241 0.000 0.998 55 V HN 0.882 nan 8.190 nan 0.000 0.424 56 T N 1.495 116.128 114.554 0.132 0.000 2.932 56 T HA 0.692 5.057 4.350 0.024 0.000 0.289 56 T C -0.790 173.966 174.700 0.092 0.000 1.039 56 T CA -0.890 61.267 62.100 0.094 0.000 1.024 56 T CB 2.400 71.289 68.868 0.034 0.000 1.090 56 T HN 0.564 nan 8.240 nan 0.000 0.496 57 K N 1.525 121.973 120.400 0.080 0.000 2.413 57 K HA 0.410 4.745 4.320 0.024 0.000 0.257 57 K C -0.730 175.893 176.600 0.040 0.000 0.946 57 K CA -0.512 55.818 56.287 0.072 0.000 0.823 57 K CB 1.427 33.982 32.500 0.092 0.000 1.109 57 K HN 0.786 nan 8.250 nan 0.000 0.427 58 T N 4.820 119.389 114.554 0.025 0.000 2.888 58 T HA 0.143 4.507 4.350 0.024 0.000 0.301 58 T C 0.513 175.221 174.700 0.013 0.000 1.001 58 T CA -0.206 61.900 62.100 0.009 0.000 1.147 58 T CB 0.203 69.071 68.868 -0.000 0.000 0.931 58 T HN 0.401 nan 8.240 nan 0.000 0.541 59 L N 3.543 124.770 121.223 0.007 0.000 2.436 59 L HA 0.270 4.624 4.340 0.024 0.000 0.265 59 L C 0.920 177.793 176.870 0.006 0.000 1.168 59 L CA -0.584 54.261 54.840 0.009 0.000 0.815 59 L CB 0.006 42.068 42.059 0.005 0.000 1.109 59 L HN 0.787 nan 8.230 nan 0.000 0.462 60 N N -0.945 117.760 118.700 0.009 0.000 2.735 60 N HA -0.178 4.577 4.740 0.024 0.000 0.248 60 N C -0.350 175.164 175.510 0.007 0.000 1.083 60 N CA 0.978 54.032 53.050 0.007 0.000 0.703 60 N CB -1.196 37.292 38.487 0.003 0.000 1.005 60 N HN 0.853 nan 8.380 nan 0.000 0.550 61 T N -3.448 111.113 114.554 0.010 0.000 2.909 61 T HA 0.420 4.784 4.350 0.024 0.000 0.289 61 T C 0.852 175.560 174.700 0.013 0.000 1.005 61 T CA -0.511 61.595 62.100 0.011 0.000 1.084 61 T CB 2.221 71.098 68.868 0.015 0.000 0.975 61 T HN 0.184 nan 8.240 nan 0.000 0.509 62 E N 0.570 120.777 120.200 0.013 0.000 2.354 62 E HA 0.018 4.382 4.350 0.024 0.000 0.203 62 E C 1.203 177.813 176.600 0.016 0.000 0.841 62 E CA -0.125 56.283 56.400 0.013 0.000 1.046 62 E CB 0.311 30.017 29.700 0.011 0.000 1.040 62 E HN 0.622 nan 8.360 nan 0.000 0.504 63 D N 1.132 121.542 120.400 0.016 0.000 2.144 63 D HA -0.062 4.593 4.640 0.024 0.000 0.200 63 D C 1.115 177.429 176.300 0.022 0.000 0.978 63 D CA 1.667 55.678 54.000 0.018 0.000 0.833 63 D CB 0.206 41.017 40.800 0.018 0.000 0.961 63 D HN 0.260 nan 8.370 nan 0.000 0.470 64 T N -2.630 111.939 114.554 0.024 0.000 2.711 64 T HA 0.373 4.737 4.350 0.024 0.000 0.302 64 T C -1.527 173.192 174.700 0.031 0.000 1.373 64 T CA -1.032 61.085 62.100 0.030 0.000 1.000 64 T CB 2.143 71.031 68.868 0.034 0.000 1.483 64 T HN -0.368 nan 8.240 nan 0.000 0.499 65 D N 0.840 121.263 120.400 0.038 0.000 2.177 65 D HA 0.520 5.175 4.640 0.024 0.000 0.247 65 D C -0.584 175.742 176.300 0.043 0.000 1.063 65 D CA -0.203 53.823 54.000 0.043 0.000 0.867 65 D CB 1.634 42.466 40.800 0.053 0.000 1.168 65 D HN 0.679 nan 8.370 nan 0.000 0.445 66 E N 1.536 121.758 120.200 0.037 0.000 2.191 66 E HA 0.478 4.842 4.350 0.024 0.000 0.263 66 E C -1.514 175.104 176.600 0.030 0.000 0.881 66 E CA -0.722 55.696 56.400 0.029 0.000 0.757 66 E CB 1.248 30.958 29.700 0.017 0.000 1.147 66 E HN 0.085 nan 8.360 nan 0.000 0.414 67 V N 4.684 124.607 119.914 0.016 0.000 2.555 67 V HA 0.460 4.595 4.120 0.024 0.000 0.302 67 V C -0.456 175.618 176.094 -0.033 0.000 1.038 67 V CA -0.731 61.571 62.300 0.003 0.000 0.887 67 V CB 1.880 33.687 31.823 -0.027 0.000 0.991 67 V HN 0.641 nan 8.190 nan 0.000 0.434 68 K N 4.751 125.151 120.400 -0.000 0.000 2.378 68 K HA 0.691 5.026 4.320 0.024 0.000 0.252 68 K C -1.444 175.186 176.600 0.049 0.000 0.931 68 K CA -0.629 55.666 56.287 0.013 0.000 0.794 68 K CB 2.771 35.277 32.500 0.011 0.000 1.181 68 K HN 0.495 nan 8.250 nan 0.000 0.425 69 I N 4.419 125.033 120.570 0.073 0.000 2.382 69 I HA 0.286 4.470 4.170 0.024 0.000 0.285 69 I C -0.746 175.479 176.117 0.179 0.000 1.007 69 I CA -0.645 60.740 61.300 0.141 0.000 1.142 69 I CB 0.830 38.923 38.000 0.155 0.000 1.289 69 I HN 0.294 nan 8.210 nan 0.000 0.453 70 L N 6.333 127.667 121.223 0.186 0.000 2.296 70 L HA 0.592 4.946 4.340 0.024 0.000 0.286 70 L C 0.016 177.018 176.870 0.220 0.000 1.023 70 L CA -0.534 54.408 54.840 0.170 0.000 0.812 70 L CB 1.732 43.838 42.059 0.078 0.000 1.223 70 L HN 0.560 nan 8.230 nan 0.000 0.421 71 T N 0.585 115.267 114.554 0.214 0.000 2.812 71 T HA 0.639 5.004 4.350 0.024 0.000 0.282 71 T C -0.411 174.273 174.700 -0.027 0.000 0.990 71 T CA -0.734 61.452 62.100 0.144 0.000 0.960 71 T CB 1.780 70.891 68.868 0.406 0.000 0.948 71 T HN 0.171 nan 8.240 nan 0.000 0.438 72 I N 3.010 123.362 120.570 -0.363 0.000 2.336 72 I HA 0.519 4.703 4.170 0.024 0.000 0.292 72 I C -0.843 174.904 176.117 -0.618 0.000 0.991 72 I CA -1.242 59.856 61.300 -0.336 0.000 1.227 72 I CB 0.695 38.513 38.000 -0.303 0.000 1.366 72 I HN 0.798 nan 8.210 nan 0.000 0.466 73 W N 3.644 124.934 121.300 -0.016 0.000 2.882 73 W HA 0.415 5.091 4.660 0.027 0.000 0.345 73 W C 1.235 177.752 176.519 -0.004 0.000 1.125 73 W CA -0.800 56.572 57.345 0.044 0.000 1.167 73 W CB 0.767 30.388 29.460 0.268 0.000 1.431 73 W HN 0.599 nan 8.180 nan 0.000 0.543 74 E N 0.132 120.452 120.200 0.200 0.000 2.347 74 E HA 0.057 4.422 4.350 0.024 0.000 0.196 74 E C 0.394 176.982 176.600 -0.019 0.000 1.008 74 E CA 1.045 57.447 56.400 0.003 0.000 0.852 74 E CB 0.227 29.915 29.700 -0.019 0.000 0.783 74 E HN 0.259 nan 8.360 nan 0.000 0.505 75 S N -0.994 114.789 115.700 0.139 0.000 2.595 75 S HA 0.097 4.581 4.470 0.024 0.000 0.270 75 S C 0.240 174.798 174.600 -0.071 0.000 1.145 75 S CA -0.550 57.674 58.200 0.040 0.000 0.825 75 S CB 1.404 64.587 63.200 -0.028 0.000 1.107 75 S HN 0.132 nan 8.310 nan 0.000 0.461 76 E N 0.387 120.348 120.200 -0.399 0.000 2.268 76 E HA -0.161 4.203 4.350 0.024 0.000 0.195 76 E C 0.604 176.908 176.600 -0.492 0.000 0.995 76 E CA 1.456 57.245 56.400 -1.018 0.000 0.836 76 E CB -0.163 28.865 29.700 -1.120 0.000 0.763 76 E HN 0.641 nan 8.360 nan 0.000 0.491 77 D N 0.056 120.298 120.400 -0.264 0.000 2.144 77 D HA -0.098 4.556 4.640 0.024 0.000 0.200 77 D C 1.992 178.199 176.300 -0.155 0.000 0.978 77 D CA 0.901 54.795 54.000 -0.177 0.000 0.833 77 D CB -0.118 40.621 40.800 -0.101 0.000 0.961 77 D HN 0.095 nan 8.370 nan 0.000 0.470 78 S N 0.526 116.175 115.700 -0.086 0.000 2.359 78 S HA -0.168 4.316 4.470 0.024 0.000 0.224 78 S C 1.699 176.138 174.600 -0.269 0.000 1.035 78 S CA 0.645 58.858 58.200 0.022 0.000 1.018 78 S CB -0.408 62.984 63.200 0.320 0.000 0.876 78 S HN 0.275 nan 8.310 nan 0.000 0.448 79 F N 3.462 122.915 119.950 -0.828 0.000 2.102 79 F HA -0.131 4.411 4.527 0.025 0.000 0.298 79 F C 1.930 177.391 175.800 -0.564 0.000 1.105 79 F CA 1.373 58.601 58.000 -1.286 0.000 1.239 79 F CB -0.622 37.726 39.000 -1.086 0.000 0.991 79 F HN 0.119 nan 8.300 nan 0.000 0.474 80 N N 0.957 119.339 118.700 -0.530 0.000 2.166 80 N HA -0.195 4.559 4.740 0.024 0.000 0.186 80 N C 1.430 176.678 175.510 -0.437 0.000 1.019 80 N CA 1.398 54.143 53.050 -0.508 0.000 0.856 80 N CB -0.798 37.513 38.487 -0.294 0.000 0.993 80 N HN 0.375 nan 8.380 nan 0.000 0.426 81 N N 0.675 119.206 118.700 -0.281 0.000 2.166 81 N HA -0.160 4.595 4.740 0.024 0.000 0.186 81 N C 1.538 176.969 175.510 -0.131 0.000 1.019 81 N CA 0.522 53.478 53.050 -0.156 0.000 0.856 81 N CB -0.513 37.951 38.487 -0.038 0.000 0.993 81 N HN 0.538 nan 8.380 nan 0.000 0.426 82 W N 2.021 123.099 121.300 -0.370 0.000 2.355 82 W HA -0.118 4.558 4.660 0.027 0.000 0.309 82 W C 1.313 177.508 176.519 -0.539 0.000 1.206 82 W CA 0.692 57.866 57.345 -0.284 0.000 1.284 82 W CB -0.352 28.967 29.460 -0.234 0.000 1.145 82 W HN 0.008 nan 8.180 nan 0.000 0.502 83 L N 1.327 121.840 121.223 -1.183 0.000 2.083 83 L HA -0.244 4.110 4.340 0.024 0.000 0.209 83 L C 1.763 178.006 176.870 -1.046 0.000 1.083 83 L CA 1.328 55.122 54.840 -1.743 0.000 0.752 83 L CB -0.970 40.323 42.059 -1.277 0.000 0.899 83 L HN 0.017 nan 8.230 nan 0.000 0.433 84 N N -0.245 118.116 118.700 -0.566 0.000 2.322 84 N HA 0.014 4.768 4.740 0.024 0.000 0.194 84 N C 0.632 176.040 175.510 -0.170 0.000 1.126 84 N CA 0.191 53.064 53.050 -0.294 0.000 0.845 84 N CB 0.257 38.612 38.487 -0.219 0.000 0.976 84 N HN 0.305 nan 8.380 nan 0.000 0.475 85 S N -0.115 115.484 115.700 -0.169 0.000 2.645 85 S HA 0.219 4.703 4.470 0.024 0.000 0.266 85 S C 0.787 175.391 174.600 0.007 0.000 1.258 85 S CA -0.511 57.671 58.200 -0.030 0.000 0.990 85 S CB 1.673 64.918 63.200 0.075 0.000 0.967 85 S HN -0.052 nan 8.310 nan 0.000 0.556 86 D N 0.534 120.956 120.400 0.036 0.000 2.149 86 D HA -0.075 4.579 4.640 0.024 0.000 0.201 86 D C 2.149 178.480 176.300 0.051 0.000 0.972 86 D CA 1.447 55.467 54.000 0.033 0.000 0.835 86 D CB -0.573 40.246 40.800 0.031 0.000 0.966 86 D HN 0.526 nan 8.370 nan 0.000 0.476 87 V N -0.499 119.478 119.914 0.105 0.000 2.594 87 V HA -0.207 3.927 4.120 0.024 0.000 0.253 87 V C 2.180 178.342 176.094 0.113 0.000 1.069 87 V CA 1.202 63.595 62.300 0.155 0.000 1.082 87 V CB -1.074 30.924 31.823 0.292 0.000 0.680 87 V HN -0.012 nan 8.190 nan 0.000 0.469 88 F N 1.630 121.445 119.950 -0.226 0.000 2.187 88 F HA 0.069 4.610 4.527 0.023 0.000 0.295 88 F C 2.457 178.135 175.800 -0.202 0.000 1.091 88 F CA 2.037 59.744 58.000 -0.488 0.000 1.308 88 F CB -0.215 38.192 39.000 -0.989 0.000 1.030 88 F HN 0.101 nan 8.300 nan 0.000 0.487 89 K N 0.701 121.060 120.400 -0.070 0.000 2.002 89 K HA -0.253 4.081 4.320 0.024 0.000 0.209 89 K C 2.305 178.843 176.600 -0.103 0.000 1.048 89 K CA 1.812 58.037 56.287 -0.103 0.000 0.930 89 K CB -0.626 31.858 32.500 -0.026 0.000 0.714 89 K HN 0.421 nan 8.250 nan 0.000 0.438 90 E N 1.278 121.449 120.200 -0.049 0.000 2.049 90 E HA -0.201 4.163 4.350 0.024 0.000 0.198 90 E C 0.758 177.330 176.600 -0.047 0.000 1.007 90 E CA 1.325 57.707 56.400 -0.030 0.000 0.809 90 E CB -0.379 29.323 29.700 0.002 0.000 0.749 90 E HN 0.379 nan 8.360 nan 0.000 0.450 91 A N 0.588 123.376 122.820 -0.053 0.000 2.251 91 A HA 0.100 4.434 4.320 0.024 0.000 0.277 91 A C 0.118 177.642 177.584 -0.100 0.000 1.313 91 A CA 0.464 52.457 52.037 -0.074 0.000 0.813 91 A CB -0.336 18.639 19.000 -0.042 0.000 1.210 91 A HN 0.644 nan 8.150 nan 0.000 0.509 102 D N -0.190 120.206 120.400 -0.008 0.000 2.571 102 D HA 0.273 4.928 4.640 0.024 0.000 0.231 102 D C 1.477 177.775 176.300 -0.003 0.000 1.133 102 D CA 2.413 56.410 54.000 -0.006 0.000 0.862 102 D CB 0.647 41.444 40.800 -0.005 0.000 1.179 102 D HN 0.692 nan 8.370 nan 0.000 0.474 103 G N 2.855 111.654 108.800 -0.001 0.000 2.253 103 G HA2 -0.310 3.664 3.960 0.024 0.000 0.251 103 G HA3 -0.310 3.664 3.960 0.024 0.000 0.251 103 G C 0.481 175.382 174.900 0.002 0.000 0.998 103 G CA 0.458 45.559 45.100 0.001 0.000 0.621 103 G HN 0.694 nan 8.290 nan 0.000 0.524 104 Q N 1.138 120.938 119.800 0.000 0.000 2.286 104 Q HA 0.226 4.580 4.340 0.024 0.000 0.290 104 Q C 0.596 176.599 176.000 0.006 0.000 1.049 104 Q CA 0.218 56.022 55.803 0.001 0.000 0.923 104 Q CB 0.291 29.027 28.738 -0.003 0.000 1.183 104 Q HN 0.611 nan 8.270 nan 0.000 0.383 105 Q N 2.664 122.468 119.800 0.008 0.000 2.297 105 Q HA 0.058 4.412 4.340 0.024 0.000 0.267 105 Q C -0.690 175.320 176.000 0.017 0.000 1.006 105 Q CA -0.071 55.740 55.803 0.013 0.000 0.896 105 Q CB 0.897 29.643 28.738 0.013 0.000 1.186 105 Q HN 0.617 nan 8.270 nan 0.000 0.392 106 S N 4.464 120.177 115.700 0.022 0.000 2.549 106 S HA 0.128 4.612 4.470 0.024 0.000 0.286 106 S C -1.441 173.181 174.600 0.038 0.000 1.314 106 S CA -1.158 57.060 58.200 0.030 0.000 1.062 106 S CB 0.675 63.898 63.200 0.039 0.000 0.865 106 S HN 0.709 nan 8.310 nan 0.000 0.498 107 P HA 0.148 nan 4.420 nan 0.000 0.240 107 P C -0.021 177.323 177.300 0.073 0.000 1.190 107 P CA 0.403 63.535 63.100 0.053 0.000 0.781 107 P CB 0.025 31.756 31.700 0.051 0.000 0.931 108 I N 1.063 121.686 120.570 0.087 0.000 2.379 108 I HA 0.079 4.264 4.170 0.024 0.000 0.290 108 I C 1.786 177.947 176.117 0.072 0.000 1.063 108 I CA -0.389 60.970 61.300 0.098 0.000 1.351 108 I CB 1.068 39.146 38.000 0.130 0.000 1.410 108 I HN -0.191 nan 8.210 nan 0.000 0.505 109 L N 4.850 126.111 121.223 0.064 0.000 2.202 109 L HA 0.064 4.418 4.340 0.024 0.000 0.205 109 L C 0.851 177.753 176.870 0.054 0.000 1.083 109 L CA 0.556 55.427 54.840 0.053 0.000 0.790 109 L CB -0.263 41.825 42.059 0.047 0.000 0.942 109 L HN 0.741 nan 8.230 nan 0.000 0.452 110 S N -1.332 114.403 115.700 0.060 0.000 2.579 110 S HA 0.476 4.961 4.470 0.024 0.000 0.272 110 S C -1.032 173.609 174.600 0.067 0.000 1.141 110 S CA -0.871 57.365 58.200 0.061 0.000 0.843 110 S CB 2.465 65.703 63.200 0.063 0.000 1.122 110 S HN 0.088 nan 8.310 nan 0.000 0.468 111 N N 0.948 119.689 118.700 0.068 0.000 2.558 111 N HA 0.396 5.151 4.740 0.024 0.000 0.285 111 N C -1.721 173.831 175.510 0.070 0.000 1.112 111 N CA -0.255 52.840 53.050 0.075 0.000 0.857 111 N CB 1.470 40.008 38.487 0.084 0.000 1.376 111 N HN 0.760 nan 8.380 nan 0.000 0.526 112 K N 0.866 121.319 120.400 0.088 0.000 2.350 112 K HA 0.688 5.023 4.320 0.024 0.000 0.241 112 K C -0.890 175.724 176.600 0.023 0.000 0.994 112 K CA -0.909 55.387 56.287 0.016 0.000 0.839 112 K CB 2.442 34.950 32.500 0.013 0.000 1.244 112 K HN 0.070 nan 8.250 nan 0.000 0.443 113 V N 2.176 121.989 119.914 -0.168 0.000 2.604 113 V HA 0.531 4.666 4.120 0.024 0.000 0.305 113 V C -1.288 174.573 176.094 -0.388 0.000 1.043 113 V CA -0.752 61.503 62.300 -0.075 0.000 0.888 113 V CB 0.999 32.844 31.823 0.036 0.000 0.995 113 V HN 0.555 nan 8.190 nan 0.000 0.429 114 F N 2.551 122.493 119.950 -0.013 0.000 2.563 114 F HA 0.672 5.214 4.527 0.025 0.000 0.316 114 F C 0.169 175.770 175.800 -0.331 0.000 1.076 114 F CA -0.801 57.091 58.000 -0.181 0.000 0.921 114 F CB 2.257 41.157 39.000 -0.166 0.000 1.209 114 F HN 0.233 nan 8.300 nan 0.000 0.462 115 K N 1.997 122.179 120.400 -0.364 0.000 2.316 115 K HA 0.669 5.004 4.320 0.024 0.000 0.251 115 K C -1.895 174.300 176.600 -0.676 0.000 0.934 115 K CA -0.977 55.074 56.287 -0.393 0.000 0.802 115 K CB 2.504 35.011 32.500 0.011 0.000 1.171 115 K HN 0.512 nan 8.250 nan 0.000 0.426 116 Y N -0.131 119.980 120.300 -0.316 0.000 2.524 116 Y HA 0.247 4.813 4.550 0.027 0.000 0.347 116 Y C -0.527 175.288 175.900 -0.141 0.000 1.005 116 Y CA -1.170 56.825 58.100 -0.176 0.000 1.025 116 Y CB 1.846 40.198 38.460 -0.181 0.000 1.275 116 Y HN 0.440 nan 8.280 nan 0.000 0.460 117 D N 2.371 122.878 120.400 0.179 0.000 2.198 117 D HA 0.383 5.037 4.640 0.024 0.000 0.245 117 D C -0.502 175.886 176.300 0.147 0.000 1.079 117 D CA -0.116 53.999 54.000 0.193 0.000 0.854 117 D CB 1.642 42.549 40.800 0.178 0.000 1.148 117 D HN 0.427 nan 8.370 nan 0.000 0.456 118 I N 2.170 122.819 120.570 0.132 0.000 2.291 118 I HA 0.156 4.341 4.170 0.024 0.000 0.292 118 I C 1.653 177.860 176.117 0.149 0.000 1.064 118 I CA -0.228 61.133 61.300 0.102 0.000 1.269 118 I CB 1.356 39.388 38.000 0.055 0.000 1.418 118 I HN 0.463 nan 8.210 nan 0.000 0.485 119 G N 5.935 114.827 108.800 0.153 0.000 2.511 119 G HA2 -0.141 3.834 3.960 0.024 0.000 0.217 119 G HA3 -0.141 3.834 3.960 0.024 0.000 0.217 119 G C 0.011 175.065 174.900 0.258 0.000 1.133 119 G CA 0.565 45.771 45.100 0.176 0.000 0.792 119 G HN 0.512 nan 8.290 nan 0.000 0.539 120 Y N -0.546 119.811 120.300 0.095 0.000 2.480 120 Y HA 0.571 5.133 4.550 0.019 0.000 0.329 120 Y C -1.670 174.329 175.900 0.166 0.000 1.127 120 Y CA -1.760 56.405 58.100 0.107 0.000 1.037 120 Y CB 1.425 39.923 38.460 0.064 0.000 1.320 120 Y HN 0.163 nan 8.280 nan 0.000 0.446 121 H N 4.595 123.248 119.070 -0.695 0.000 2.974 121 H HA 0.551 5.126 4.556 0.031 0.000 0.366 121 H C -2.461 172.516 175.328 -0.585 0.000 1.155 121 H CA -0.805 54.955 56.048 -0.480 0.000 1.186 121 H CB 1.548 31.188 29.762 -0.203 0.000 1.799 121 H HN 0.646 nan 8.280 nan 0.000 0.541 122 Y N 3.548 123.157 120.300 -1.151 0.000 2.441 122 Y HA 0.343 4.887 4.550 -0.010 0.000 0.334 122 Y C -1.615 173.863 175.900 -0.703 0.000 1.061 122 Y CA -0.523 57.105 58.100 -0.787 0.000 1.032 122 Y CB 1.862 40.084 38.460 -0.397 0.000 1.266 122 Y HN 0.802 nan 8.280 nan 0.000 0.441 123 Q N 6.406 125.652 119.800 -0.923 0.000 2.292 123 Q HA 0.342 4.697 4.340 0.024 0.000 0.270 123 Q C -1.136 174.559 176.000 -0.508 0.000 1.024 123 Q CA -0.912 54.607 55.803 -0.473 0.000 0.768 123 Q CB 1.668 30.258 28.738 -0.246 0.000 1.250 123 Q HN 0.777 nan 8.270 nan 0.000 0.447 124 K N 0.000 120.289 120.400 -0.184 0.000 2.780 124 K HA 0.000 4.334 4.320 0.024 0.000 0.191 124 K CA 0.000 56.244 56.287 -0.071 0.000 0.838 124 K CB 0.000 32.543 32.500 0.072 0.000 1.064 124 K HN 0.000 nan 8.250 nan 0.000 0.543