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 3ktf_1_C DATA FIRST_RESID 4 DATA SEQUENCE PILKDVVAYV EVWSSNGTEN YSKTFTTQLV DXGAKVSKTF NKQVTHVIFK DATA SEQUENCE DGYQSTWDKA QKRGVKLVSV LWVEKCRTAG AHIDESLFPA AN 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.306 177.300 0.009 0.000 1.155 4 P CA 0.000 63.102 63.100 0.003 0.000 0.800 4 P CB 0.000 31.706 31.700 0.009 0.000 0.726 5 I N 0.792 121.356 120.570 -0.009 0.000 2.248 5 I HA -0.182 3.988 4.170 0.001 0.000 0.248 5 I C 0.958 177.077 176.117 0.003 0.000 1.107 5 I CA 1.362 62.657 61.300 -0.008 0.000 1.373 5 I CB -0.075 37.894 38.000 -0.052 0.000 1.055 5 I HN 0.332 nan 8.210 nan 0.000 0.418 6 L N 1.604 122.802 121.223 -0.041 0.000 3.030 6 L HA 0.221 4.562 4.340 0.001 0.000 0.252 6 L C 0.286 177.158 176.870 0.003 0.000 1.316 6 L CA -0.630 54.161 54.840 -0.081 0.000 0.975 6 L CB -0.196 41.750 42.059 -0.189 0.000 1.357 6 L HN 0.108 nan 8.230 nan 0.000 0.534 7 K N -1.191 119.250 120.400 0.069 0.000 2.276 7 K HA 0.086 4.406 4.320 0.001 0.000 0.259 7 K C 0.274 176.944 176.600 0.116 0.000 1.001 7 K CA -0.062 56.272 56.287 0.079 0.000 0.927 7 K CB 0.485 33.030 32.500 0.076 0.000 0.969 7 K HN 0.177 nan 8.250 nan 0.000 0.490 8 D N -0.941 119.518 120.400 0.098 0.000 3.039 8 D HA -0.146 4.494 4.640 0.001 0.000 0.222 8 D C -0.801 175.586 176.300 0.145 0.000 1.179 8 D CA 1.003 55.073 54.000 0.116 0.000 0.880 8 D CB -1.568 39.310 40.800 0.129 0.000 1.115 8 D HN 0.280 nan 8.370 nan 0.000 0.416 9 V N 1.104 121.080 119.914 0.103 0.000 2.383 9 V HA 0.360 4.480 4.120 0.001 0.000 0.275 9 V C 0.626 176.771 176.094 0.084 0.000 1.036 9 V CA -0.593 61.753 62.300 0.076 0.000 0.889 9 V CB 2.140 33.894 31.823 -0.115 0.000 0.985 9 V HN -0.068 nan 8.190 nan 0.000 0.459 10 V N 5.071 125.067 119.914 0.137 0.000 2.325 10 V HA 0.619 4.740 4.120 0.001 0.000 0.280 10 V C 0.438 176.613 176.094 0.135 0.000 1.016 10 V CA -0.593 61.776 62.300 0.116 0.000 0.818 10 V CB 1.349 33.238 31.823 0.111 0.000 1.019 10 V HN 0.930 nan 8.190 nan 0.000 0.434 11 A N 4.568 127.453 122.820 0.109 0.000 2.331 11 A HA 0.713 5.033 4.320 0.001 0.000 0.283 11 A C -1.054 176.610 177.584 0.133 0.000 1.142 11 A CA -0.302 51.801 52.037 0.110 0.000 0.812 11 A CB 0.481 19.534 19.000 0.088 0.000 1.074 11 A HN 0.877 nan 8.150 nan 0.000 0.497 12 Y N 2.784 123.054 120.300 -0.049 0.000 2.328 12 Y HA 0.538 5.088 4.550 0.000 0.000 0.336 12 Y C -1.011 174.872 175.900 -0.028 0.000 0.960 12 Y CA -0.954 57.108 58.100 -0.064 0.000 1.134 12 Y CB 1.508 39.848 38.460 -0.201 0.000 1.166 12 Y HN 0.422 nan 8.280 nan 0.000 0.464 13 V N 6.626 126.230 119.914 -0.516 0.000 2.398 13 V HA 0.347 4.467 4.120 0.001 0.000 0.286 13 V C -0.511 175.260 176.094 -0.539 0.000 1.026 13 V CA -0.712 61.366 62.300 -0.369 0.000 0.868 13 V CB 1.437 33.187 31.823 -0.121 0.000 0.982 13 V HN 0.805 nan 8.190 nan 0.000 0.443 14 E N 3.993 123.994 120.200 -0.332 0.000 2.914 14 E HA 0.483 4.833 4.350 0.001 0.000 0.246 14 E C -1.745 174.811 176.600 -0.073 0.000 1.146 14 E CA -0.161 56.167 56.400 -0.121 0.000 0.803 14 E CB 1.515 31.271 29.700 0.092 0.000 1.409 14 E HN 0.502 nan 8.360 nan 0.000 0.392 15 V N 4.187 124.016 119.914 -0.142 0.000 2.380 15 V HA 0.438 4.559 4.120 0.001 0.000 0.286 15 V C -0.860 175.118 176.094 -0.195 0.000 1.015 15 V CA -0.591 61.621 62.300 -0.147 0.000 0.834 15 V CB 0.458 32.168 31.823 -0.189 0.000 1.009 15 V HN 0.513 nan 8.190 nan 0.000 0.428 16 W N 2.135 123.308 121.300 -0.212 0.000 2.655 16 W HA 0.651 5.312 4.660 0.001 0.000 0.358 16 W C 0.907 177.299 176.519 -0.212 0.000 1.100 16 W CA -0.495 56.693 57.345 -0.262 0.000 1.195 16 W CB 1.459 30.745 29.460 -0.289 0.000 1.403 16 W HN 0.620 nan 8.180 nan 0.000 0.589 17 S N -0.109 115.523 115.700 -0.113 0.000 2.580 17 S HA -0.025 4.446 4.470 0.001 0.000 0.261 17 S C 1.246 175.886 174.600 0.066 0.000 1.366 17 S CA 0.222 58.438 58.200 0.026 0.000 0.996 17 S CB 0.701 63.869 63.200 -0.054 0.000 0.902 17 S HN 0.590 nan 8.310 nan 0.000 0.566 18 S N 0.797 116.545 115.700 0.081 0.000 2.474 18 S HA -0.150 4.320 4.470 0.001 0.000 0.235 18 S C 1.065 175.664 174.600 -0.001 0.000 0.997 18 S CA 0.793 59.015 58.200 0.036 0.000 0.949 18 S CB -0.923 62.303 63.200 0.043 0.000 0.766 18 S HN 0.935 nan 8.310 nan 0.000 0.517 19 N N 0.696 119.394 118.700 -0.002 0.000 2.230 19 N HA 0.280 5.021 4.740 0.001 0.000 0.202 19 N C 1.022 176.486 175.510 -0.076 0.000 1.119 19 N CA 0.311 53.341 53.050 -0.034 0.000 0.851 19 N CB -0.346 38.130 38.487 -0.018 0.000 0.990 19 N HN 0.506 nan 8.380 nan 0.000 0.497 20 G N -0.110 108.646 108.800 -0.073 0.000 2.176 20 G HA2 -0.323 3.638 3.960 0.001 0.000 0.252 20 G HA3 -0.323 3.638 3.960 0.001 0.000 0.252 20 G C 0.700 175.517 174.900 -0.138 0.000 1.024 20 G CA 0.973 45.962 45.100 -0.184 0.000 0.755 20 G HN 0.673 nan 8.290 nan 0.000 0.507 21 T N -4.058 110.522 114.554 0.042 0.000 2.969 21 T HA 0.427 4.777 4.350 0.001 0.000 0.250 21 T C 0.449 175.286 174.700 0.229 0.000 1.021 21 T CA 0.590 62.745 62.100 0.091 0.000 1.003 21 T CB 0.884 69.769 68.868 0.028 0.000 1.040 21 T HN 0.256 nan 8.240 nan 0.000 0.492 22 E N 2.279 122.534 120.200 0.092 0.000 2.222 22 E HA 0.400 4.751 4.350 0.001 0.000 0.267 22 E C -1.338 174.825 176.600 -0.728 0.000 0.884 22 E CA -0.629 55.625 56.400 -0.243 0.000 0.764 22 E CB 1.835 31.327 29.700 -0.346 0.000 1.169 22 E HN 0.146 nan 8.360 nan 0.000 0.413 23 N N 2.293 120.393 118.700 -1.001 0.000 2.420 23 N HA 0.062 4.802 4.740 0.001 0.000 0.249 23 N C -0.825 174.255 175.510 -0.715 0.000 1.033 23 N CA -0.039 52.113 53.050 -1.495 0.000 0.944 23 N CB 0.214 37.677 38.487 -1.707 0.000 1.113 23 N HN 0.333 nan 8.380 nan 0.000 0.502 24 Y N 1.315 121.362 120.300 -0.422 0.000 2.625 24 Y HA 0.256 4.806 4.550 0.001 0.000 0.285 24 Y C 1.874 177.732 175.900 -0.071 0.000 1.168 24 Y CA -0.477 57.522 58.100 -0.167 0.000 1.250 24 Y CB -0.225 38.212 38.460 -0.039 0.000 1.130 24 Y HN 0.462 nan 8.280 nan 0.000 0.526 25 S N 0.088 115.737 115.700 -0.086 0.000 2.383 25 S HA -0.198 4.273 4.470 0.001 0.000 0.227 25 S C 2.174 176.811 174.600 0.061 0.000 1.026 25 S CA 1.337 59.526 58.200 -0.018 0.000 0.981 25 S CB 0.029 63.131 63.200 -0.164 0.000 0.818 25 S HN 0.335 nan 8.310 nan 0.000 0.472 26 K N 1.414 121.809 120.400 -0.008 0.000 2.113 26 K HA -0.130 4.190 4.320 0.001 0.000 0.208 26 K C 2.240 178.803 176.600 -0.061 0.000 1.047 26 K CA 1.926 58.199 56.287 -0.025 0.000 0.928 26 K CB -0.902 31.576 32.500 -0.038 0.000 0.716 26 K HN 0.377 nan 8.250 nan 0.000 0.446 27 T N -1.541 112.946 114.554 -0.112 0.000 2.929 27 T HA -0.104 4.246 4.350 0.001 0.000 0.271 27 T C 1.485 175.858 174.700 -0.546 0.000 1.085 27 T CA 1.305 63.210 62.100 -0.324 0.000 1.125 27 T CB -0.308 68.334 68.868 -0.377 0.000 0.874 27 T HN 0.230 nan 8.240 nan 0.000 0.494 28 F N 0.791 120.713 119.950 -0.047 0.000 2.374 28 F HA 0.240 4.767 4.527 0.000 0.000 0.291 28 F C 2.893 178.671 175.800 -0.035 0.000 1.084 28 F CA 0.534 58.511 58.000 -0.038 0.000 1.413 28 F CB -0.802 38.184 39.000 -0.024 0.000 1.099 28 F HN 0.054 nan 8.300 nan 0.000 0.534 29 T N -0.338 114.276 114.554 0.100 0.000 2.737 29 T HA -0.194 4.157 4.350 0.001 0.000 0.269 29 T C 1.934 176.640 174.700 0.009 0.000 1.040 29 T CA 2.226 64.353 62.100 0.045 0.000 1.142 29 T CB -0.514 68.368 68.868 0.023 0.000 0.861 29 T HN 0.270 nan 8.240 nan 0.000 0.456 30 T N 1.635 116.170 114.554 -0.032 0.000 2.812 30 T HA -0.072 4.279 4.350 0.001 0.000 0.264 30 T C 2.099 176.766 174.700 -0.055 0.000 1.042 30 T CA 0.953 63.022 62.100 -0.052 0.000 1.140 30 T CB -0.278 68.543 68.868 -0.079 0.000 0.870 30 T HN 0.410 nan 8.240 nan 0.000 0.445 31 Q N 0.445 120.203 119.800 -0.070 0.000 2.135 31 Q HA -0.007 4.334 4.340 0.001 0.000 0.204 31 Q C 2.283 178.257 176.000 -0.043 0.000 0.981 31 Q CA 1.195 56.960 55.803 -0.064 0.000 0.856 31 Q CB -0.430 28.269 28.738 -0.064 0.000 0.902 31 Q HN 0.474 nan 8.270 nan 0.000 0.425 32 L N -0.661 120.558 121.223 -0.007 0.000 2.027 32 L HA -0.170 4.170 4.340 0.001 0.000 0.206 32 L C 2.266 179.125 176.870 -0.019 0.000 1.074 32 L CA 0.690 55.525 54.840 -0.008 0.000 0.745 32 L CB -0.486 41.597 42.059 0.040 0.000 0.898 32 L HN 0.108 nan 8.230 nan 0.000 0.433 33 V N -0.881 119.027 119.914 -0.010 0.000 2.332 33 V HA -0.246 3.875 4.120 0.001 0.000 0.248 33 V C 1.047 177.127 176.094 -0.023 0.000 1.055 33 V CA 1.230 63.523 62.300 -0.011 0.000 1.038 33 V CB -0.688 31.130 31.823 -0.008 0.000 0.651 33 V HN 0.392 nan 8.190 nan 0.000 0.450 37 A N 0.540 123.350 122.820 -0.016 0.000 2.351 37 A HA 0.691 5.011 4.320 0.001 0.000 0.257 37 A C 0.325 177.919 177.584 0.017 0.000 1.087 37 A CA -0.028 52.006 52.037 -0.004 0.000 0.798 37 A CB 0.674 19.666 19.000 -0.014 0.000 1.033 37 A HN 0.291 nan 8.150 nan 0.000 0.488 38 K N 0.967 121.387 120.400 0.033 0.000 2.143 38 K HA 0.528 4.848 4.320 0.001 0.000 0.272 38 K C -1.240 175.394 176.600 0.056 0.000 1.001 38 K CA -0.325 55.988 56.287 0.044 0.000 0.915 38 K CB 0.989 33.520 32.500 0.052 0.000 1.047 38 K HN 0.382 nan 8.250 nan 0.000 0.458 39 V N 2.942 122.891 119.914 0.059 0.000 2.417 39 V HA 0.236 4.357 4.120 0.001 0.000 0.291 39 V C -0.291 175.861 176.094 0.097 0.000 1.024 39 V CA -0.730 61.616 62.300 0.076 0.000 0.861 39 V CB 1.487 33.346 31.823 0.060 0.000 0.985 39 V HN 0.837 nan 8.190 nan 0.000 0.436 40 S N 3.135 118.918 115.700 0.139 0.000 2.554 40 S HA 0.313 4.783 4.470 0.001 0.000 0.278 40 S C 1.013 175.749 174.600 0.227 0.000 1.242 40 S CA -0.484 57.813 58.200 0.162 0.000 1.051 40 S CB 1.170 64.469 63.200 0.164 0.000 0.986 40 S HN 0.825 nan 8.310 nan 0.000 0.502 41 K N 1.725 122.231 120.400 0.178 0.000 2.103 41 K HA -0.031 4.289 4.320 0.001 0.000 0.204 41 K C 0.760 177.530 176.600 0.284 0.000 1.052 41 K CA 1.227 57.632 56.287 0.196 0.000 0.945 41 K CB -0.140 32.434 32.500 0.124 0.000 0.722 41 K HN 0.785 nan 8.250 nan 0.000 0.443 42 T N -3.356 111.302 114.554 0.174 0.000 2.940 42 T HA 0.252 4.602 4.350 0.001 0.000 0.288 42 T C -0.391 174.198 174.700 -0.185 0.000 1.033 42 T CA -0.915 61.202 62.100 0.028 0.000 1.033 42 T CB 1.107 69.983 68.868 0.014 0.000 1.079 42 T HN 0.135 nan 8.240 nan 0.000 0.496 43 F N 4.219 123.701 119.950 -0.781 0.000 2.619 43 F HA 0.236 4.764 4.527 0.001 0.000 0.350 43 F C 0.401 176.023 175.800 -0.295 0.000 1.259 43 F CA -1.155 56.412 58.000 -0.722 0.000 1.204 43 F CB -0.151 38.327 39.000 -0.869 0.000 1.556 43 F HN 0.757 nan 8.300 nan 0.000 0.650 44 N N 3.089 121.881 118.700 0.152 0.000 2.604 44 N HA 0.192 4.933 4.740 0.001 0.000 0.297 44 N C 0.595 176.155 175.510 0.083 0.000 1.266 44 N CA -0.722 52.357 53.050 0.048 0.000 0.961 44 N CB 0.419 38.925 38.487 0.032 0.000 1.166 44 N HN 0.077 nan 8.380 nan 0.000 0.601 45 K N -0.538 119.875 120.400 0.023 0.000 2.281 45 K HA -0.067 4.254 4.320 0.001 0.000 0.203 45 K C 1.328 177.966 176.600 0.062 0.000 1.046 45 K CA 1.184 57.486 56.287 0.024 0.000 0.938 45 K CB -0.229 32.270 32.500 -0.000 0.000 0.737 45 K HN 0.563 nan 8.250 nan 0.000 0.458 46 Q N 0.277 120.123 119.800 0.075 0.000 2.378 46 Q HA 0.027 4.367 4.340 0.001 0.000 0.205 46 Q C 0.524 176.586 176.000 0.103 0.000 0.954 46 Q CA 0.168 56.017 55.803 0.078 0.000 0.901 46 Q CB -0.195 28.584 28.738 0.069 0.000 0.981 46 Q HN 0.018 nan 8.270 nan 0.000 0.483 47 V N 2.700 122.698 119.914 0.141 0.000 2.585 47 V HA -0.025 4.095 4.120 0.001 0.000 0.296 47 V C 1.541 177.703 176.094 0.113 0.000 1.035 47 V CA 1.134 63.516 62.300 0.137 0.000 1.084 47 V CB 1.026 32.930 31.823 0.134 0.000 0.953 47 V HN 0.412 nan 8.190 nan 0.000 0.483 48 T N 0.690 115.309 114.554 0.108 0.000 2.990 48 T HA 0.219 4.569 4.350 0.001 0.000 0.250 48 T C 0.318 174.927 174.700 -0.152 0.000 1.041 48 T CA 0.171 62.300 62.100 0.049 0.000 1.010 48 T CB 0.049 69.022 68.868 0.176 0.000 1.003 48 T HN 0.674 nan 8.240 nan 0.000 0.499 49 H N -0.301 118.723 119.070 -0.077 0.000 2.856 49 H HA 0.681 5.238 4.556 0.001 0.000 0.355 49 H C -1.558 173.668 175.328 -0.170 0.000 1.079 49 H CA -0.644 55.310 56.048 -0.156 0.000 1.240 49 H CB 2.216 31.879 29.762 -0.165 0.000 1.701 49 H HN 0.024 nan 8.280 nan 0.000 0.527 50 V N 4.336 124.180 119.914 -0.118 0.000 2.409 50 V HA 0.285 4.405 4.120 0.001 0.000 0.291 50 V C -0.340 175.745 176.094 -0.016 0.000 1.020 50 V CA -0.628 61.608 62.300 -0.107 0.000 0.848 50 V CB 1.174 32.887 31.823 -0.183 0.000 0.990 50 V HN 0.554 nan 8.190 nan 0.000 0.430 51 I N 6.063 126.638 120.570 0.009 0.000 2.301 51 I HA 0.372 4.542 4.170 0.001 0.000 0.292 51 I C -0.498 175.663 176.117 0.074 0.000 1.046 51 I CA 0.229 61.550 61.300 0.035 0.000 1.282 51 I CB 0.494 38.503 38.000 0.015 0.000 1.409 51 I HN 0.506 nan 8.210 nan 0.000 0.484 52 F N 7.463 127.405 119.950 -0.013 0.000 2.518 52 F HA 0.615 5.142 4.527 0.000 0.000 0.323 52 F C -0.425 175.423 175.800 0.079 0.000 1.129 52 F CA -0.618 57.429 58.000 0.078 0.000 0.920 52 F CB 1.056 40.178 39.000 0.205 0.000 1.160 52 F HN 0.314 nan 8.300 nan 0.000 0.440 53 K N 5.643 125.773 120.400 -0.449 0.000 2.656 53 K HA 0.205 4.525 4.320 0.001 0.000 0.253 53 K C -1.129 175.196 176.600 -0.458 0.000 1.002 53 K CA -0.413 55.690 56.287 -0.306 0.000 0.880 53 K CB 0.967 33.378 32.500 -0.148 0.000 1.232 53 K HN 0.758 nan 8.250 nan 0.000 0.456 54 D N 1.877 122.021 120.400 -0.427 0.000 2.772 54 D HA -0.161 4.479 4.640 0.001 0.000 0.233 54 D C 0.127 176.163 176.300 -0.440 0.000 1.143 54 D CA 1.597 55.421 54.000 -0.293 0.000 0.700 54 D CB -0.708 40.024 40.800 -0.114 0.000 1.076 54 D HN 0.794 nan 8.370 nan 0.000 0.430 55 G N -1.327 106.949 108.800 -0.874 0.000 2.583 55 G HA2 0.487 4.448 3.960 0.001 0.000 0.280 55 G HA3 0.487 4.448 3.960 0.001 0.000 0.280 55 G C -0.374 174.463 174.900 -0.105 0.000 1.376 55 G CA -0.772 44.001 45.100 -0.545 0.000 1.043 55 G HN 0.126 nan 8.290 nan 0.000 0.538 56 Y N -0.121 120.260 120.300 0.136 0.000 2.511 56 Y HA 0.122 4.672 4.550 0.000 0.000 0.332 56 Y C 1.946 178.057 175.900 0.351 0.000 1.177 56 Y CA 0.126 58.328 58.100 0.170 0.000 1.422 56 Y CB 1.357 39.905 38.460 0.147 0.000 1.271 56 Y HN 0.610 nan 8.280 nan 0.000 0.550 57 Q N 1.992 121.997 119.800 0.342 0.000 2.152 57 Q HA -0.237 4.103 4.340 0.001 0.000 0.206 57 Q C 2.095 178.278 176.000 0.306 0.000 0.985 57 Q CA 2.407 58.371 55.803 0.268 0.000 0.863 57 Q CB -0.255 28.563 28.738 0.133 0.000 0.904 57 Q HN 0.829 nan 8.270 nan 0.000 0.422 58 S N -1.745 114.127 115.700 0.286 0.000 2.382 58 S HA -0.169 4.301 4.470 0.001 0.000 0.228 58 S C 1.984 176.725 174.600 0.236 0.000 1.027 58 S CA 1.519 59.838 58.200 0.198 0.000 0.991 58 S CB -0.916 62.356 63.200 0.120 0.000 0.823 58 S HN 0.452 nan 8.310 nan 0.000 0.469 59 T N 1.066 115.861 114.554 0.402 0.000 2.777 59 T HA -0.066 4.284 4.350 0.001 0.000 0.266 59 T C 1.338 176.280 174.700 0.403 0.000 1.040 59 T CA 1.093 63.508 62.100 0.525 0.000 1.141 59 T CB -0.520 68.811 68.868 0.772 0.000 0.868 59 T HN 0.631 nan 8.240 nan 0.000 0.444 60 W N 2.518 123.843 121.300 0.042 0.000 2.335 60 W HA -0.173 4.487 4.660 0.001 0.000 0.311 60 W C 1.341 177.814 176.519 -0.076 0.000 1.213 60 W CA 1.542 58.733 57.345 -0.257 0.000 1.274 60 W CB -0.345 28.866 29.460 -0.415 0.000 1.148 60 W HN 0.257 nan 8.180 nan 0.000 0.498 61 D N 0.099 120.623 120.400 0.206 0.000 2.117 61 D HA -0.197 4.443 4.640 0.001 0.000 0.198 61 D C 2.024 178.314 176.300 -0.017 0.000 0.982 61 D CA 1.827 55.884 54.000 0.095 0.000 0.828 61 D CB -0.508 40.361 40.800 0.116 0.000 0.967 61 D HN 0.213 nan 8.370 nan 0.000 0.464 62 K N 0.672 121.067 120.400 -0.008 0.000 2.057 62 K HA -0.089 4.232 4.320 0.001 0.000 0.207 62 K C 1.972 178.538 176.600 -0.057 0.000 1.049 62 K CA 1.271 57.481 56.287 -0.129 0.000 0.931 62 K CB -0.016 32.269 32.500 -0.358 0.000 0.714 62 K HN 0.026 nan 8.250 nan 0.000 0.440 63 A N 1.151 124.043 122.820 0.121 0.000 1.877 63 A HA -0.179 4.141 4.320 0.001 0.000 0.216 63 A C 2.100 179.606 177.584 -0.130 0.000 1.186 63 A CA 1.335 53.448 52.037 0.128 0.000 0.620 63 A CB -0.520 18.450 19.000 -0.050 0.000 0.822 63 A HN 0.391 nan 8.150 nan 0.000 0.443 64 Q N -0.265 119.369 119.800 -0.277 0.000 2.084 64 Q HA -0.212 4.128 4.340 0.001 0.000 0.202 64 Q C 2.144 178.060 176.000 -0.140 0.000 0.978 64 Q CA 1.769 57.415 55.803 -0.262 0.000 0.844 64 Q CB -0.393 28.171 28.738 -0.290 0.000 0.898 64 Q HN 0.805 nan 8.270 nan 0.000 0.426 65 K N 1.102 121.439 120.400 -0.105 0.000 2.009 65 K HA -0.151 4.169 4.320 0.001 0.000 0.210 65 K C 1.914 178.468 176.600 -0.076 0.000 1.049 65 K CA 1.263 57.502 56.287 -0.080 0.000 0.929 65 K CB 0.001 32.453 32.500 -0.081 0.000 0.714 65 K HN 0.038 nan 8.250 nan 0.000 0.440 66 R N -0.839 119.617 120.500 -0.075 0.000 2.307 66 R HA 0.013 4.353 4.340 0.001 0.000 0.199 66 R C 0.980 177.249 176.300 -0.052 0.000 1.000 66 R CA 0.597 56.664 56.100 -0.055 0.000 1.023 66 R CB 0.105 30.383 30.300 -0.037 0.000 0.908 66 R HN 0.613 nan 8.270 nan 0.000 0.473 67 G N 1.494 110.248 108.800 -0.077 0.000 2.168 67 G HA2 -0.280 3.680 3.960 0.001 0.000 0.257 67 G HA3 -0.280 3.680 3.960 0.001 0.000 0.257 67 G C 0.307 175.137 174.900 -0.117 0.000 0.997 67 G CA 0.438 45.479 45.100 -0.098 0.000 0.708 67 G HN 0.315 nan 8.290 nan 0.000 0.520 68 V N -2.253 117.604 119.914 -0.095 0.000 2.715 68 V HA 0.635 4.755 4.120 0.001 0.000 0.299 68 V C 0.650 176.592 176.094 -0.254 0.000 1.054 68 V CA -1.361 60.858 62.300 -0.135 0.000 1.077 68 V CB 1.165 32.982 31.823 -0.009 0.000 0.972 68 V HN 0.177 nan 8.190 nan 0.000 0.484 69 K N 4.278 124.434 120.400 -0.406 0.000 2.436 69 K HA 0.301 4.622 4.320 0.001 0.000 0.282 69 K C -0.581 175.790 176.600 -0.382 0.000 1.044 69 K CA -0.114 55.892 56.287 -0.468 0.000 1.028 69 K CB 0.473 32.502 32.500 -0.786 0.000 0.919 69 K HN 0.687 nan 8.250 nan 0.000 0.474 70 L N 5.133 126.154 121.223 -0.337 0.000 2.301 70 L HA 0.263 4.603 4.340 0.001 0.000 0.278 70 L C -0.796 175.951 176.870 -0.204 0.000 1.022 70 L CA -0.868 53.786 54.840 -0.309 0.000 0.854 70 L CB 1.042 42.793 42.059 -0.513 0.000 1.226 70 L HN 0.386 nan 8.230 nan 0.000 0.429 71 V N 1.691 121.518 119.914 -0.145 0.000 2.864 71 V HA 0.863 4.983 4.120 0.001 0.000 0.314 71 V C 0.242 176.391 176.094 0.091 0.000 1.073 71 V CA -0.534 61.703 62.300 -0.104 0.000 0.956 71 V CB 1.495 33.044 31.823 -0.458 0.000 1.023 71 V HN 0.757 nan 8.190 nan 0.000 0.435 72 S N 1.594 117.402 115.700 0.181 0.000 2.655 72 S HA 0.373 4.843 4.470 0.001 0.000 0.265 72 S C 1.308 175.972 174.600 0.108 0.000 1.240 72 S CA 0.019 58.319 58.200 0.167 0.000 0.986 72 S CB 1.377 64.691 63.200 0.191 0.000 0.985 72 S HN 2.065 nan 8.310 nan 0.000 0.562 73 V N -0.371 119.510 119.914 -0.056 0.000 2.626 73 V HA -0.064 4.056 4.120 0.001 0.000 0.252 73 V C 2.048 178.127 176.094 -0.025 0.000 1.067 73 V CA 1.650 63.817 62.300 -0.222 0.000 1.081 73 V CB -1.247 30.186 31.823 -0.650 0.000 0.686 73 V HN 0.765 nan 8.190 nan 0.000 0.468 74 L N -0.066 121.143 121.223 -0.024 0.000 2.127 74 L HA -0.054 4.286 4.340 0.001 0.000 0.211 74 L C 2.161 178.876 176.870 -0.259 0.000 1.089 74 L CA 2.388 57.131 54.840 -0.161 0.000 0.757 74 L CB -0.977 40.950 42.059 -0.221 0.000 0.899 74 L HN 0.656 nan 8.230 nan 0.000 0.434 75 W N -0.685 120.499 121.300 -0.193 0.000 2.338 75 W HA -0.214 4.446 4.660 0.001 0.000 0.304 75 W C 2.235 178.725 176.519 -0.049 0.000 1.212 75 W CA 2.398 59.710 57.345 -0.055 0.000 1.264 75 W CB -0.332 29.206 29.460 0.131 0.000 1.142 75 W HN -0.026 nan 8.180 nan 0.000 0.512 76 V N 1.128 121.066 119.914 0.040 0.000 2.407 76 V HA -0.310 3.811 4.120 0.001 0.000 0.248 76 V C 2.194 178.179 176.094 -0.180 0.000 1.055 76 V CA 2.408 64.626 62.300 -0.138 0.000 1.049 76 V CB -1.183 30.727 31.823 0.145 0.000 0.662 76 V HN 0.412 nan 8.190 nan 0.000 0.455 77 E N 0.320 120.457 120.200 -0.104 0.000 2.107 77 E HA -0.195 4.156 4.350 0.001 0.000 0.191 77 E C 2.146 178.632 176.600 -0.189 0.000 0.982 77 E CA 1.099 57.431 56.400 -0.113 0.000 0.809 77 E CB -0.167 29.495 29.700 -0.064 0.000 0.756 77 E HN 0.339 nan 8.360 nan 0.000 0.459 78 K N 0.361 120.593 120.400 -0.280 0.000 2.155 78 K HA -0.039 4.281 4.320 0.001 0.000 0.203 78 K C 2.230 178.706 176.600 -0.207 0.000 1.052 78 K CA 1.069 57.211 56.287 -0.241 0.000 0.948 78 K CB -0.588 31.724 32.500 -0.312 0.000 0.728 78 K HN 0.306 nan 8.250 nan 0.000 0.448 79 C N 0.610 119.697 119.300 -0.355 0.000 2.462 79 C HA -0.031 4.429 4.460 0.001 0.000 0.278 79 C C 2.824 177.680 174.990 -0.225 0.000 1.253 79 C CA 0.437 59.244 59.018 -0.352 0.000 1.713 79 C CB -0.744 26.620 27.740 -0.626 0.000 2.049 79 C HN 0.525 nan 8.230 nan 0.000 0.477 80 R N 1.285 121.655 120.500 -0.216 0.000 2.113 80 R HA -0.219 4.122 4.340 0.001 0.000 0.244 80 R C 2.262 178.500 176.300 -0.104 0.000 1.142 80 R CA 2.750 58.764 56.100 -0.143 0.000 0.953 80 R CB -0.689 29.536 30.300 -0.125 0.000 0.860 80 R HN 0.744 nan 8.270 nan 0.000 0.438 81 T N -1.916 112.579 114.554 -0.099 0.000 2.708 81 T HA -0.042 4.308 4.350 0.001 0.000 0.266 81 T C 1.988 176.658 174.700 -0.051 0.000 1.037 81 T CA 1.171 63.231 62.100 -0.067 0.000 1.146 81 T CB -0.431 68.401 68.868 -0.059 0.000 0.865 81 T HN 0.350 nan 8.240 nan 0.000 0.435 82 A N 1.182 123.970 122.820 -0.053 0.000 2.119 82 A HA 0.476 4.796 4.320 0.001 0.000 0.217 82 A C 2.178 179.744 177.584 -0.029 0.000 1.153 82 A CA 0.953 52.974 52.037 -0.027 0.000 0.692 82 A CB -1.422 17.574 19.000 -0.008 0.000 0.799 82 A HN 1.552 nan 8.150 nan 0.000 0.458 83 G N -1.599 107.171 108.800 -0.050 0.000 2.341 83 G HA2 0.116 4.077 3.960 0.001 0.000 0.292 83 G HA3 0.116 4.077 3.960 0.001 0.000 0.292 83 G C 0.195 175.080 174.900 -0.025 0.000 1.021 83 G CA 0.742 45.816 45.100 -0.044 0.000 0.905 83 G HN 1.725 nan 8.290 nan 0.000 0.508 84 A N -0.964 121.839 122.820 -0.028 0.000 2.475 84 A HA 0.746 5.066 4.320 0.001 0.000 0.301 84 A C -0.329 177.277 177.584 0.036 0.000 1.059 84 A CA -0.188 51.861 52.037 0.019 0.000 0.710 84 A CB 0.995 20.016 19.000 0.035 0.000 1.288 84 A HN 0.990 nan 8.150 nan 0.000 0.408 85 H N 2.453 121.512 119.070 -0.018 0.000 3.109 85 H HA 0.444 5.001 4.556 0.001 0.000 0.266 85 H C -0.520 174.873 175.328 0.108 0.000 1.334 85 H CA -0.410 55.649 56.048 0.019 0.000 1.456 85 H CB -0.173 29.636 29.762 0.078 0.000 1.587 85 H HN 0.522 nan 8.280 nan 0.000 0.500 86 I N 4.092 124.850 120.570 0.313 0.000 2.529 86 I HA -0.094 4.077 4.170 0.001 0.000 0.284 86 I C 0.716 177.181 176.117 0.581 0.000 1.082 86 I CA -0.195 61.305 61.300 0.334 0.000 1.406 86 I CB 0.531 38.673 38.000 0.237 0.000 1.405 86 I HN 0.677 nan 8.210 nan 0.000 0.548 87 D N 5.423 126.029 120.400 0.344 0.000 2.772 87 D HA -0.125 4.515 4.640 0.001 0.000 0.227 87 D C 0.940 177.440 176.300 0.333 0.000 1.114 87 D CA 0.606 54.767 54.000 0.269 0.000 0.832 87 D CB 0.745 41.617 40.800 0.120 0.000 1.154 87 D HN 0.461 nan 8.370 nan 0.000 0.514 88 E N 0.972 121.315 120.200 0.238 0.000 2.150 88 E HA -0.144 4.206 4.350 0.001 0.000 0.193 88 E C 2.034 178.635 176.600 0.002 0.000 0.985 88 E CA 1.079 57.490 56.400 0.019 0.000 0.814 88 E CB -0.019 29.584 29.700 -0.162 0.000 0.752 88 E HN 0.544 nan 8.360 nan 0.000 0.466 89 S N 0.395 116.098 115.700 0.005 0.000 2.442 89 S HA -0.119 4.352 4.470 0.001 0.000 0.236 89 S C 1.874 176.447 174.600 -0.045 0.000 1.007 89 S CA 0.742 58.929 58.200 -0.022 0.000 0.965 89 S CB -0.376 62.810 63.200 -0.025 0.000 0.773 89 S HN 0.202 nan 8.310 nan 0.000 0.504 90 L N -1.183 119.996 121.223 -0.074 0.000 2.240 90 L HA 0.237 4.578 4.340 0.001 0.000 0.211 90 L C 0.185 176.722 176.870 -0.556 0.000 1.106 90 L CA 0.654 55.306 54.840 -0.313 0.000 0.793 90 L CB -0.246 41.585 42.059 -0.380 0.000 0.927 90 L HN 0.254 nan 8.230 nan 0.000 0.446 91 F N 0.695 120.746 119.950 0.168 0.000 2.523 91 F HA 0.355 4.883 4.527 0.001 0.000 0.322 91 F C -2.222 173.644 175.800 0.110 0.000 1.361 91 F CA -3.062 55.045 58.000 0.179 0.000 1.151 91 F CB 0.088 39.266 39.000 0.298 0.000 1.391 91 F HN -0.170 nan 8.300 nan 0.000 0.566 92 P HA 0.268 nan 4.420 nan 0.000 0.275 92 P C -0.141 177.273 177.300 0.190 0.000 1.228 92 P CA -0.133 63.038 63.100 0.118 0.000 0.786 92 P CB 1.378 33.131 31.700 0.089 0.000 0.927 93 A N 2.293 125.227 122.820 0.189 0.000 2.406 93 A HA 0.504 4.825 4.320 0.001 0.000 0.243 93 A C 0.390 178.248 177.584 0.456 0.000 1.082 93 A CA -0.003 52.242 52.037 0.347 0.000 0.786 93 A CB -0.377 18.884 19.000 0.434 0.000 1.029 93 A HN 0.662 nan 8.150 nan 0.000 0.495 94 A N 1.363 124.411 122.820 0.379 0.000 2.320 94 A HA 0.662 4.983 4.320 0.001 0.000 0.334 94 A C 0.101 177.682 177.584 -0.004 0.000 1.147 94 A CA -0.746 51.401 52.037 0.183 0.000 0.820 94 A CB 0.734 19.806 19.000 0.120 0.000 1.218 94 A HN 0.929 nan 8.150 nan 0.000 0.482 95 N N 0.000 118.450 118.700 -0.417 0.000 1.763 95 N HA 0.000 4.740 4.740 0.001 0.000 0.220 95 N CA 0.000 52.670 53.050 -0.633 0.000 0.885 95 N CB 0.000 37.477 38.487 -1.683 0.000 1.341 95 N HN 0.000 nan 8.380 nan 0.000 0.667