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 1nza_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEEVVLITVP SEEVARTIAK ALVEERLAAC VNIVPGLTSI YRWQGEVVED DATA SEQUENCE QELLLLVKTT THAFPKLKER VKALHPYTVP EIVALPIAEG NREYLDWLRE DATA SEQUENCE NTG 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.603 32.600 0.006 0.000 1.302 2 E N 2.520 122.722 120.200 0.003 0.000 2.343 2 E HA 0.455 4.805 4.350 -0.000 0.000 0.269 2 E C -0.899 175.705 176.600 0.007 0.000 1.047 2 E CA 0.307 56.712 56.400 0.009 0.000 0.874 2 E CB 1.026 30.740 29.700 0.023 0.000 1.033 2 E HN 0.266 nan 8.360 nan 0.000 0.409 3 E N 0.326 120.533 120.200 0.012 0.000 2.408 3 E HA 0.458 4.808 4.350 -0.000 0.000 0.275 3 E C -1.426 175.194 176.600 0.033 0.000 0.935 3 E CA -0.886 55.513 56.400 -0.001 0.000 0.775 3 E CB 2.282 31.948 29.700 -0.056 0.000 1.277 3 E HN 0.105 nan 8.360 nan 0.000 0.455 4 V N 2.293 122.224 119.914 0.029 0.000 2.334 4 V HA 0.249 4.369 4.120 -0.000 0.000 0.281 4 V C -0.492 175.628 176.094 0.044 0.000 1.016 4 V CA -0.670 61.662 62.300 0.053 0.000 0.832 4 V CB 1.372 33.227 31.823 0.054 0.000 0.999 4 V HN 0.390 nan 8.190 nan 0.000 0.439 5 V N 6.880 126.838 119.914 0.074 0.000 2.439 5 V HA 0.438 4.558 4.120 -0.000 0.000 0.282 5 V C 0.059 176.205 176.094 0.086 0.000 1.039 5 V CA -0.442 61.918 62.300 0.100 0.000 0.913 5 V CB 1.629 33.568 31.823 0.193 0.000 0.983 5 V HN 0.605 nan 8.190 nan 0.000 0.460 6 L N 6.417 127.685 121.223 0.074 0.000 2.309 6 L HA 0.663 5.003 4.340 -0.000 0.000 0.282 6 L C -0.586 176.320 176.870 0.060 0.000 1.036 6 L CA -0.345 54.529 54.840 0.057 0.000 0.806 6 L CB 1.391 43.474 42.059 0.039 0.000 1.220 6 L HN 0.471 nan 8.230 nan 0.000 0.429 7 I N 1.679 122.280 120.570 0.053 0.000 2.644 7 I HA 0.314 4.484 4.170 -0.000 0.000 0.291 7 I C -0.291 175.858 176.117 0.053 0.000 1.180 7 I CA -0.424 60.909 61.300 0.054 0.000 1.040 7 I CB 2.670 40.711 38.000 0.068 0.000 1.255 7 I HN 0.584 nan 8.210 nan 0.000 0.422 8 T N 2.856 117.446 114.554 0.060 0.000 2.888 8 T HA 0.842 5.191 4.350 -0.000 0.000 0.284 8 T C -0.349 174.422 174.700 0.119 0.000 1.017 8 T CA -0.754 61.380 62.100 0.057 0.000 1.022 8 T CB 2.028 70.913 68.868 0.027 0.000 1.013 8 T HN 0.487 nan 8.240 nan 0.000 0.465 9 V N -1.034 118.897 119.914 0.029 0.000 3.078 9 V HA 0.724 4.844 4.120 -0.000 0.000 0.311 9 V C -2.402 173.630 176.094 -0.103 0.000 1.138 9 V CA -2.536 59.705 62.300 -0.100 0.000 1.007 9 V CB 2.086 33.790 31.823 -0.199 0.000 1.045 9 V HN 0.642 nan 8.190 nan 0.000 0.432 10 P HA 0.097 nan 4.420 nan 0.000 0.231 10 P C 0.388 177.639 177.300 -0.081 0.000 1.168 10 P CA 1.046 64.086 63.100 -0.100 0.000 0.779 10 P CB 0.435 32.042 31.700 -0.155 0.000 0.844 11 S N -2.162 113.468 115.700 -0.117 0.000 2.596 11 S HA 0.240 4.710 4.470 -0.000 0.000 0.270 11 S C 0.856 175.410 174.600 -0.077 0.000 1.155 11 S CA -0.749 57.403 58.200 -0.079 0.000 0.827 11 S CB 1.848 64.999 63.200 -0.081 0.000 1.130 11 S HN -0.099 nan 8.310 nan 0.000 0.467 12 E N 0.433 120.603 120.200 -0.051 0.000 2.110 12 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 12 E C 1.564 178.134 176.600 -0.051 0.000 0.988 12 E CA 1.668 58.043 56.400 -0.042 0.000 0.804 12 E CB -0.151 29.533 29.700 -0.027 0.000 0.745 12 E HN 0.706 nan 8.360 nan 0.000 0.458 13 E N 0.300 120.465 120.200 -0.057 0.000 2.038 13 E HA -0.183 4.167 4.350 -0.000 0.000 0.195 13 E C 1.986 178.537 176.600 -0.081 0.000 1.000 13 E CA 1.906 58.270 56.400 -0.060 0.000 0.803 13 E CB -0.405 29.259 29.700 -0.061 0.000 0.750 13 E HN 0.161 nan 8.360 nan 0.000 0.448 14 V N 0.939 120.781 119.914 -0.120 0.000 2.358 14 V HA -0.233 3.887 4.120 -0.000 0.000 0.246 14 V C 2.405 178.422 176.094 -0.129 0.000 1.047 14 V CA 1.714 63.917 62.300 -0.162 0.000 1.035 14 V CB -1.039 30.615 31.823 -0.282 0.000 0.658 14 V HN 0.490 nan 8.190 nan 0.000 0.452 15 A N 0.286 123.043 122.820 -0.106 0.000 1.873 15 A HA -0.279 4.041 4.320 -0.000 0.000 0.218 15 A C 2.379 179.937 177.584 -0.044 0.000 1.193 15 A CA 2.216 54.212 52.037 -0.067 0.000 0.629 15 A CB -0.540 18.431 19.000 -0.047 0.000 0.826 15 A HN 0.522 nan 8.150 nan 0.000 0.447 16 R N -1.216 119.260 120.500 -0.039 0.000 2.075 16 R HA -0.071 4.268 4.340 -0.000 0.000 0.232 16 R C 2.334 178.617 176.300 -0.027 0.000 1.126 16 R CA 1.719 57.804 56.100 -0.025 0.000 0.963 16 R CB -0.795 29.492 30.300 -0.022 0.000 0.858 16 R HN 0.554 nan 8.270 nan 0.000 0.435 17 T N 1.486 116.016 114.554 -0.041 0.000 2.684 17 T HA -0.111 4.238 4.350 -0.000 0.000 0.267 17 T C 1.925 176.604 174.700 -0.035 0.000 1.036 17 T CA 1.251 63.327 62.100 -0.039 0.000 1.148 17 T CB -0.141 68.695 68.868 -0.054 0.000 0.863 17 T HN 0.146 nan 8.240 nan 0.000 0.436 18 I N 1.123 121.667 120.570 -0.043 0.000 2.252 18 I HA -0.146 4.024 4.170 -0.000 0.000 0.245 18 I C 2.923 179.032 176.117 -0.013 0.000 1.102 18 I CA 0.983 62.266 61.300 -0.029 0.000 1.385 18 I CB -0.478 37.504 38.000 -0.031 0.000 1.064 18 I HN 0.196 nan 8.210 nan 0.000 0.414 19 A N 0.963 123.778 122.820 -0.008 0.000 1.883 19 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 19 A C 2.328 179.917 177.584 0.007 0.000 1.186 19 A CA 1.700 53.741 52.037 0.007 0.000 0.624 19 A CB -0.453 18.554 19.000 0.012 0.000 0.822 19 A HN 0.313 nan 8.150 nan 0.000 0.444 20 K N -0.453 119.947 120.400 0.001 0.000 2.057 20 K HA -0.035 4.285 4.320 -0.000 0.000 0.206 20 K C 2.371 178.969 176.600 -0.003 0.000 1.050 20 K CA 1.061 57.349 56.287 0.002 0.000 0.935 20 K CB -0.349 32.151 32.500 -0.002 0.000 0.715 20 K HN 0.434 nan 8.250 nan 0.000 0.439 21 A N 1.706 124.520 122.820 -0.009 0.000 1.883 21 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 21 A C 2.167 179.743 177.584 -0.013 0.000 1.186 21 A CA 1.348 53.377 52.037 -0.013 0.000 0.624 21 A CB -0.712 18.277 19.000 -0.018 0.000 0.822 21 A HN 0.155 nan 8.150 nan 0.000 0.444 22 L N -0.608 120.609 121.223 -0.011 0.000 2.046 22 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 22 L C 2.516 179.378 176.870 -0.014 0.000 1.077 22 L CA 1.149 55.981 54.840 -0.012 0.000 0.747 22 L CB -0.574 41.482 42.059 -0.004 0.000 0.896 22 L HN 0.261 nan 8.230 nan 0.000 0.432 23 V N -0.338 119.573 119.914 -0.005 0.000 2.379 23 V HA -0.211 3.909 4.120 -0.000 0.000 0.245 23 V C 2.327 178.413 176.094 -0.013 0.000 1.044 23 V CA 1.546 63.842 62.300 -0.008 0.000 1.036 23 V CB -0.491 31.343 31.823 0.019 0.000 0.664 23 V HN 0.432 nan 8.190 nan 0.000 0.453 24 E N 0.379 120.575 120.200 -0.007 0.000 2.058 24 E HA -0.248 4.102 4.350 -0.000 0.000 0.194 24 E C 1.822 178.412 176.600 -0.016 0.000 0.997 24 E CA 1.493 57.888 56.400 -0.008 0.000 0.801 24 E CB -0.168 29.529 29.700 -0.006 0.000 0.746 24 E HN 0.671 nan 8.360 nan 0.000 0.450 25 E N 0.453 120.642 120.200 -0.019 0.000 2.463 25 E HA 0.033 4.383 4.350 -0.000 0.000 0.191 25 E C -0.374 176.209 176.600 -0.028 0.000 1.083 25 E CA -0.184 56.203 56.400 -0.022 0.000 0.872 25 E CB -0.051 29.636 29.700 -0.021 0.000 0.966 25 E HN 0.141 nan 8.360 nan 0.000 0.491 26 R N -0.150 120.327 120.500 -0.039 0.000 3.516 26 R HA -0.213 4.127 4.340 -0.000 0.000 0.271 26 R C 0.528 176.798 176.300 -0.051 0.000 1.098 26 R CA 0.324 56.389 56.100 -0.059 0.000 0.732 26 R CB -2.086 28.177 30.300 -0.061 0.000 1.152 26 R HN 0.314 nan 8.270 nan 0.000 0.455 27 L N -0.848 120.352 121.223 -0.038 0.000 2.607 27 L HA 0.350 4.690 4.340 -0.000 0.000 0.228 27 L C 0.789 177.645 176.870 -0.022 0.000 1.123 27 L CA 0.389 55.215 54.840 -0.022 0.000 0.890 27 L CB 0.513 42.559 42.059 -0.022 0.000 1.103 27 L HN 0.375 nan 8.230 nan 0.000 0.468 28 A N -1.228 121.563 122.820 -0.048 0.000 2.594 28 A HA 0.701 5.021 4.320 -0.000 0.000 0.296 28 A C 0.014 177.528 177.584 -0.117 0.000 1.061 28 A CA 0.114 52.118 52.037 -0.055 0.000 0.689 28 A CB 1.059 20.056 19.000 -0.005 0.000 1.280 28 A HN -0.038 nan 8.150 nan 0.000 0.406 29 A N -0.271 122.429 122.820 -0.200 0.000 2.044 29 A HA 0.494 4.813 4.320 -0.000 0.000 0.213 29 A C 0.851 178.393 177.584 -0.070 0.000 1.169 29 A CA 1.127 52.929 52.037 -0.393 0.000 0.724 29 A CB -0.448 17.952 19.000 -1.000 0.000 0.840 29 A HN 2.056 nan 8.150 nan 0.000 0.463 30 C N -1.177 118.170 119.300 0.079 0.000 3.082 30 C HA 0.668 5.128 4.460 -0.000 0.000 0.324 30 C C -1.732 173.347 174.990 0.149 0.000 1.210 30 C CA -0.512 58.646 59.018 0.234 0.000 1.366 30 C CB 1.173 29.181 27.740 0.447 0.000 1.756 30 C HN 0.282 nan 8.230 nan 0.000 0.485 31 V N 5.153 125.143 119.914 0.128 0.000 2.668 31 V HA 0.464 4.584 4.120 -0.000 0.000 0.304 31 V C -0.584 175.558 176.094 0.081 0.000 1.071 31 V CA -0.443 61.911 62.300 0.090 0.000 0.894 31 V CB 2.027 33.886 31.823 0.061 0.000 1.008 31 V HN 0.925 nan 8.190 nan 0.000 0.425 32 N N 4.415 123.158 118.700 0.072 0.000 2.400 32 N HA 0.704 5.443 4.740 -0.000 0.000 0.288 32 N C -1.067 174.466 175.510 0.039 0.000 1.024 32 N CA -0.608 52.475 53.050 0.054 0.000 0.894 32 N CB 2.139 40.657 38.487 0.052 0.000 1.173 32 N HN 0.561 nan 8.380 nan 0.000 0.487 33 I N 2.184 122.771 120.570 0.028 0.000 2.362 33 I HA 0.282 4.452 4.170 -0.000 0.000 0.289 33 I C -0.682 175.444 176.117 0.015 0.000 0.994 33 I CA -0.947 60.364 61.300 0.018 0.000 1.158 33 I CB 1.459 39.465 38.000 0.010 0.000 1.315 33 I HN 0.159 nan 8.210 nan 0.000 0.451 34 V N 8.712 128.635 119.914 0.014 0.000 2.328 34 V HA 0.360 4.480 4.120 -0.000 0.000 0.278 34 V C -1.923 174.177 176.094 0.010 0.000 1.021 34 V CA -1.413 60.895 62.300 0.012 0.000 0.838 34 V CB 1.176 33.008 31.823 0.015 0.000 0.999 34 V HN 0.589 nan 8.190 nan 0.000 0.447 35 P HA 0.363 nan 4.420 nan 0.000 0.281 35 P C 0.634 177.939 177.300 0.009 0.000 1.281 35 P CA 0.225 63.328 63.100 0.005 0.000 0.811 35 P CB 1.290 32.992 31.700 0.002 0.000 1.154 36 G N -1.253 107.552 108.800 0.009 0.000 2.176 36 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.252 36 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.252 36 G C -0.267 174.644 174.900 0.018 0.000 1.024 36 G CA -0.191 44.916 45.100 0.012 0.000 0.755 36 G HN 0.395 nan 8.290 nan 0.000 0.507 37 L N 0.547 121.783 121.223 0.021 0.000 2.418 37 L HA 0.649 4.989 4.340 -0.000 0.000 0.265 37 L C 0.908 177.801 176.870 0.037 0.000 1.143 37 L CA 0.345 55.202 54.840 0.028 0.000 0.809 37 L CB 1.478 43.556 42.059 0.031 0.000 1.124 37 L HN 0.109 nan 8.230 nan 0.000 0.456 38 T N 1.333 115.912 114.554 0.042 0.000 2.792 38 T HA 0.516 4.866 4.350 -0.000 0.000 0.280 38 T C -0.521 174.222 174.700 0.073 0.000 0.990 38 T CA -0.529 61.602 62.100 0.052 0.000 0.960 38 T CB 1.050 69.942 68.868 0.040 0.000 0.939 38 T HN 0.513 nan 8.240 nan 0.000 0.439 39 S N 3.093 118.859 115.700 0.109 0.000 2.473 39 S HA 0.630 5.100 4.470 -0.000 0.000 0.307 39 S C -0.447 174.285 174.600 0.220 0.000 1.094 39 S CA -0.699 57.602 58.200 0.168 0.000 1.070 39 S CB 0.740 64.052 63.200 0.186 0.000 1.019 39 S HN 0.558 nan 8.310 nan 0.000 0.480 40 I N 4.479 125.171 120.570 0.204 0.000 2.410 40 I HA 0.472 4.642 4.170 -0.000 0.000 0.286 40 I C -1.135 175.109 176.117 0.213 0.000 1.009 40 I CA -0.789 60.583 61.300 0.119 0.000 1.111 40 I CB 0.990 39.023 38.000 0.055 0.000 1.262 40 I HN 0.713 nan 8.210 nan 0.000 0.443 41 Y N 3.826 124.144 120.300 0.029 0.000 2.644 41 Y HA 0.668 5.218 4.550 -0.000 0.000 0.338 41 Y C -0.644 175.301 175.900 0.075 0.000 1.119 41 Y CA -1.696 56.429 58.100 0.042 0.000 1.060 41 Y CB 0.836 39.313 38.460 0.028 0.000 1.294 41 Y HN 0.426 nan 8.280 nan 0.000 0.472 42 R N 1.030 121.671 120.500 0.235 0.000 2.349 42 R HA 0.464 4.804 4.340 -0.000 0.000 0.299 42 R C -2.184 174.316 176.300 0.333 0.000 1.027 42 R CA -0.313 55.894 56.100 0.179 0.000 0.958 42 R CB 0.729 31.112 30.300 0.138 0.000 1.047 42 R HN 0.882 nan 8.270 nan 0.000 0.468 43 W N 5.502 126.804 121.300 0.005 0.000 3.089 43 W HA 0.190 4.849 4.660 -0.000 0.000 0.333 43 W C -1.110 175.404 176.519 -0.008 0.000 1.053 43 W CA -0.286 57.074 57.345 0.024 0.000 1.257 43 W CB 1.206 30.675 29.460 0.015 0.000 1.281 43 W HN 0.696 nan 8.180 nan 0.000 0.427 44 Q N 3.424 123.079 119.800 -0.243 0.000 2.470 44 Q HA -0.151 4.189 4.340 -0.000 0.000 0.294 44 Q C 0.986 176.908 176.000 -0.129 0.000 1.356 44 Q CA 1.722 57.349 55.803 -0.295 0.000 0.805 44 Q CB -1.843 26.588 28.738 -0.513 0.000 1.157 44 Q HN 1.518 nan 8.270 nan 0.000 0.431 45 G N 0.179 108.947 108.800 -0.054 0.000 2.321 45 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.287 45 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.287 45 G C -0.105 174.786 174.900 -0.016 0.000 1.018 45 G CA 1.126 46.211 45.100 -0.025 0.000 0.855 45 G HN 0.529 nan 8.290 nan 0.000 0.507 46 E N -0.719 119.483 120.200 0.004 0.000 2.278 46 E HA 0.461 4.811 4.350 -0.000 0.000 0.272 46 E C -0.314 176.299 176.600 0.022 0.000 0.890 46 E CA -0.909 55.498 56.400 0.011 0.000 0.770 46 E CB 1.928 31.634 29.700 0.011 0.000 1.212 46 E HN 0.088 nan 8.360 nan 0.000 0.415 47 V N 5.246 125.158 119.914 -0.005 0.000 2.405 47 V HA 0.178 4.298 4.120 -0.000 0.000 0.264 47 V C 0.481 176.520 176.094 -0.091 0.000 1.048 47 V CA -0.270 62.007 62.300 -0.038 0.000 0.966 47 V CB 0.328 32.139 31.823 -0.020 0.000 1.015 47 V HN 0.475 nan 8.190 nan 0.000 0.477 48 V N 2.320 122.100 119.914 -0.223 0.000 3.096 48 V HA 0.785 4.905 4.120 -0.000 0.000 0.319 48 V C -0.429 175.436 176.094 -0.382 0.000 1.103 48 V CA -0.785 61.337 62.300 -0.296 0.000 1.016 48 V CB 2.082 33.692 31.823 -0.356 0.000 1.090 48 V HN 0.815 nan 8.190 nan 0.000 0.449 49 E N 0.183 120.239 120.200 -0.239 0.000 2.312 49 E HA 0.615 4.965 4.350 -0.000 0.000 0.267 49 E C -1.867 174.717 176.600 -0.027 0.000 0.894 49 E CA -0.577 55.757 56.400 -0.110 0.000 0.773 49 E CB 2.303 31.977 29.700 -0.042 0.000 1.241 49 E HN 0.976 nan 8.360 nan 0.000 0.432 50 D N 0.963 121.417 120.400 0.090 0.000 2.599 50 D HA 0.192 4.832 4.640 -0.000 0.000 0.252 50 D C -1.624 174.739 176.300 0.104 0.000 1.232 50 D CA -0.360 53.716 54.000 0.126 0.000 0.819 50 D CB 1.749 42.700 40.800 0.251 0.000 1.401 50 D HN 0.348 nan 8.370 nan 0.000 0.429 51 Q N 1.290 121.138 119.800 0.081 0.000 2.290 51 Q HA 0.564 4.904 4.340 -0.000 0.000 0.259 51 Q C -0.522 175.512 176.000 0.056 0.000 0.941 51 Q CA -0.510 55.327 55.803 0.057 0.000 0.912 51 Q CB 2.316 31.078 28.738 0.038 0.000 1.244 51 Q HN 0.337 nan 8.270 nan 0.000 0.441 52 E N 1.600 121.826 120.200 0.045 0.000 2.459 52 E HA 0.582 4.932 4.350 -0.000 0.000 0.275 52 E C -1.393 175.217 176.600 0.016 0.000 0.987 52 E CA -0.911 55.507 56.400 0.030 0.000 0.828 52 E CB 1.672 31.397 29.700 0.042 0.000 1.428 52 E HN 0.218 nan 8.360 nan 0.000 0.457 53 L N 1.071 122.297 121.223 0.004 0.000 2.370 53 L HA 0.467 4.807 4.340 -0.000 0.000 0.266 53 L C -1.239 175.636 176.870 0.008 0.000 1.002 53 L CA -0.674 54.167 54.840 0.002 0.000 0.818 53 L CB 1.611 43.663 42.059 -0.011 0.000 1.325 53 L HN 0.357 nan 8.230 nan 0.000 0.418 54 L N 2.877 124.108 121.223 0.014 0.000 2.317 54 L HA 0.638 4.978 4.340 -0.000 0.000 0.281 54 L C -1.266 175.618 176.870 0.022 0.000 1.024 54 L CA -0.103 54.749 54.840 0.020 0.000 0.810 54 L CB 1.141 43.214 42.059 0.023 0.000 1.240 54 L HN 0.397 nan 8.230 nan 0.000 0.427 55 L N 6.360 127.600 121.223 0.029 0.000 2.313 55 L HA 0.469 4.809 4.340 -0.000 0.000 0.283 55 L C -0.882 176.015 176.870 0.045 0.000 1.013 55 L CA -0.642 54.219 54.840 0.034 0.000 0.816 55 L CB 1.566 43.645 42.059 0.034 0.000 1.236 55 L HN 0.536 nan 8.230 nan 0.000 0.419 56 L N 4.674 125.926 121.223 0.050 0.000 2.276 56 L HA 0.470 4.810 4.340 -0.000 0.000 0.286 56 L C -0.526 176.388 176.870 0.074 0.000 1.024 56 L CA -0.666 54.209 54.840 0.059 0.000 0.826 56 L CB 1.809 43.902 42.059 0.056 0.000 1.211 56 L HN 0.305 nan 8.230 nan 0.000 0.422 57 V N 3.768 123.729 119.914 0.079 0.000 2.370 57 V HA 0.327 4.447 4.120 -0.000 0.000 0.283 57 V C 0.043 176.193 176.094 0.093 0.000 1.023 57 V CA -0.976 61.374 62.300 0.084 0.000 0.857 57 V CB 1.495 33.367 31.823 0.080 0.000 0.985 57 V HN 0.531 nan 8.190 nan 0.000 0.443 58 K N 3.399 123.860 120.400 0.102 0.000 2.267 58 K HA 0.581 4.901 4.320 -0.000 0.000 0.282 58 K C 0.003 176.624 176.600 0.035 0.000 1.078 58 K CA -0.004 56.344 56.287 0.101 0.000 0.903 58 K CB 1.482 34.086 32.500 0.174 0.000 1.111 58 K HN 0.812 nan 8.250 nan 0.000 0.475 59 T N 0.301 114.878 114.554 0.038 0.000 2.587 59 T HA 0.535 4.885 4.350 -0.000 0.000 0.282 59 T C -1.047 173.668 174.700 0.026 0.000 1.018 59 T CA -0.288 61.825 62.100 0.022 0.000 1.120 59 T CB 1.220 70.132 68.868 0.073 0.000 1.538 59 T HN 0.647 nan 8.240 nan 0.000 0.480 60 T N -1.461 113.124 114.554 0.052 0.000 2.883 60 T HA 0.461 4.811 4.350 -0.000 0.000 0.296 60 T C 1.343 176.103 174.700 0.101 0.000 1.117 60 T CA 0.282 62.414 62.100 0.053 0.000 1.006 60 T CB 0.996 69.887 68.868 0.039 0.000 1.191 60 T HN 0.782 nan 8.240 nan 0.000 0.508 61 T N -1.565 113.031 114.554 0.070 0.000 2.881 61 T HA -0.189 4.161 4.350 -0.000 0.000 0.270 61 T C 1.556 176.337 174.700 0.134 0.000 1.068 61 T CA 1.433 63.577 62.100 0.073 0.000 1.131 61 T CB -0.747 68.131 68.868 0.017 0.000 0.871 61 T HN 0.822 nan 8.240 nan 0.000 0.479 62 H N 1.479 120.577 119.070 0.047 0.000 2.428 62 H HA 0.282 4.838 4.556 -0.000 0.000 0.296 62 H C 2.241 177.597 175.328 0.046 0.000 1.062 62 H CA 1.382 57.453 56.048 0.038 0.000 1.350 62 H CB -0.263 29.504 29.762 0.009 0.000 1.403 62 H HN 0.507 nan 8.280 nan 0.000 0.533 63 A N 0.113 123.047 122.820 0.191 0.000 2.081 63 A HA -0.014 4.306 4.320 -0.000 0.000 0.214 63 A C 2.117 179.748 177.584 0.079 0.000 1.158 63 A CA 0.084 52.194 52.037 0.121 0.000 0.724 63 A CB -0.847 18.215 19.000 0.105 0.000 0.826 63 A HN 0.378 nan 8.150 nan 0.000 0.463 64 F N 1.796 121.735 119.950 -0.019 0.000 2.085 64 F HA -0.167 4.360 4.527 -0.000 0.000 0.299 64 F C -0.699 175.078 175.800 -0.038 0.000 1.096 64 F CA 2.482 60.467 58.000 -0.025 0.000 1.227 64 F CB -1.171 37.817 39.000 -0.020 0.000 0.983 64 F HN 0.175 nan 8.300 nan 0.000 0.482 65 P HA -0.184 nan 4.420 nan 0.000 0.215 65 P C 1.251 178.435 177.300 -0.194 0.000 1.153 65 P CA 2.108 65.116 63.100 -0.152 0.000 0.853 65 P CB 0.015 31.670 31.700 -0.075 0.000 0.788 66 K N -0.756 119.559 120.400 -0.143 0.000 2.155 66 K HA -0.020 4.300 4.320 -0.000 0.000 0.203 66 K C 2.000 178.516 176.600 -0.140 0.000 1.052 66 K CA 0.719 56.937 56.287 -0.115 0.000 0.948 66 K CB -1.251 31.209 32.500 -0.068 0.000 0.728 66 K HN 0.105 nan 8.250 nan 0.000 0.448 67 L N 1.031 122.147 121.223 -0.179 0.000 2.017 67 L HA -0.226 4.114 4.340 -0.000 0.000 0.208 67 L C 1.874 178.587 176.870 -0.261 0.000 1.073 67 L CA 1.661 56.389 54.840 -0.187 0.000 0.745 67 L CB -0.102 41.858 42.059 -0.165 0.000 0.894 67 L HN 0.085 nan 8.230 nan 0.000 0.432 68 K N -0.192 119.942 120.400 -0.443 0.000 2.032 68 K HA -0.232 4.088 4.320 -0.000 0.000 0.209 68 K C 1.973 178.450 176.600 -0.206 0.000 1.048 68 K CA 2.060 58.116 56.287 -0.386 0.000 0.927 68 K CB -0.198 32.014 32.500 -0.481 0.000 0.712 68 K HN 0.490 nan 8.250 nan 0.000 0.441 69 E N 0.194 120.291 120.200 -0.172 0.000 2.058 69 E HA -0.178 4.172 4.350 -0.000 0.000 0.194 69 E C 2.142 178.695 176.600 -0.079 0.000 0.997 69 E CA 0.980 57.317 56.400 -0.105 0.000 0.801 69 E CB 0.092 29.739 29.700 -0.088 0.000 0.746 69 E HN 0.162 nan 8.360 nan 0.000 0.450 70 R N 0.371 120.822 120.500 -0.081 0.000 2.092 70 R HA -0.083 4.257 4.340 -0.000 0.000 0.231 70 R C 2.408 178.682 176.300 -0.043 0.000 1.119 70 R CA 0.720 56.787 56.100 -0.055 0.000 0.970 70 R CB -0.967 29.302 30.300 -0.052 0.000 0.864 70 R HN 0.146 nan 8.270 nan 0.000 0.440 71 V N 1.720 121.600 119.914 -0.056 0.000 2.343 71 V HA -0.223 3.897 4.120 -0.000 0.000 0.247 71 V C 2.262 178.360 176.094 0.006 0.000 1.051 71 V CA 1.705 63.992 62.300 -0.021 0.000 1.036 71 V CB -0.406 31.392 31.823 -0.041 0.000 0.654 71 V HN 0.305 nan 8.190 nan 0.000 0.451 72 K N 0.292 120.672 120.400 -0.034 0.000 2.147 72 K HA -0.121 4.198 4.320 -0.000 0.000 0.205 72 K C 2.273 178.879 176.600 0.010 0.000 1.049 72 K CA 1.429 57.703 56.287 -0.021 0.000 0.936 72 K CB -0.375 32.097 32.500 -0.045 0.000 0.722 72 K HN 0.492 nan 8.250 nan 0.000 0.446 73 A N 1.230 124.048 122.820 -0.004 0.000 1.873 73 A HA -0.090 4.230 4.320 -0.000 0.000 0.215 73 A C 2.088 179.676 177.584 0.006 0.000 1.186 73 A CA 1.154 53.190 52.037 -0.001 0.000 0.616 73 A CB -0.483 18.509 19.000 -0.014 0.000 0.823 73 A HN 0.133 nan 8.150 nan 0.000 0.442 74 L N -1.250 119.975 121.223 0.004 0.000 2.131 74 L HA -0.020 4.320 4.340 -0.000 0.000 0.206 74 L C 1.352 178.212 176.870 -0.017 0.000 1.087 74 L CA 0.167 54.999 54.840 -0.013 0.000 0.767 74 L CB -0.506 41.538 42.059 -0.025 0.000 0.917 74 L HN 0.446 nan 8.230 nan 0.000 0.441 75 H N 2.481 121.505 119.070 -0.077 0.000 2.886 75 H HA 0.019 4.575 4.556 -0.000 0.000 0.329 75 H C -1.501 173.760 175.328 -0.112 0.000 1.044 75 H CA -1.381 54.599 56.048 -0.113 0.000 1.456 75 H CB 1.473 31.178 29.762 -0.096 0.000 1.464 75 H HN -0.023 nan 8.280 nan 0.000 0.573 76 P HA -0.103 nan 4.420 nan 0.000 0.223 76 P C -0.123 177.315 177.300 0.230 0.000 1.151 76 P CA 1.045 64.116 63.100 -0.049 0.000 0.787 76 P CB 0.290 31.823 31.700 -0.279 0.000 0.788 77 Y N 0.196 120.679 120.300 0.305 0.000 2.352 77 Y HA 0.107 4.657 4.550 -0.000 0.000 0.326 77 Y C 2.460 178.370 175.900 0.016 0.000 1.166 77 Y CA -0.757 57.413 58.100 0.118 0.000 1.182 77 Y CB 1.106 39.615 38.460 0.082 0.000 1.216 77 Y HN -0.146 nan 8.280 nan 0.000 0.474 78 T N -1.726 112.929 114.554 0.168 0.000 2.684 78 T HA -0.137 4.213 4.350 -0.000 0.000 0.267 78 T C 0.620 175.329 174.700 0.014 0.000 1.036 78 T CA 1.031 63.175 62.100 0.073 0.000 1.148 78 T CB -0.569 68.339 68.868 0.066 0.000 0.863 78 T HN 0.305 nan 8.240 nan 0.000 0.436 79 V N 4.786 124.697 119.914 -0.005 0.000 2.204 79 V HA 0.351 4.471 4.120 -0.000 0.000 0.264 79 V C -2.076 173.942 176.094 -0.128 0.000 1.106 79 V CA -1.951 60.320 62.300 -0.048 0.000 0.947 79 V CB 0.219 32.036 31.823 -0.010 0.000 1.164 79 V HN 0.506 nan 8.190 nan 0.000 0.461 80 P HA 0.166 nan 4.420 nan 0.000 0.275 80 P C -0.209 176.946 177.300 -0.242 0.000 1.228 80 P CA -0.258 62.563 63.100 -0.465 0.000 0.786 80 P CB 1.293 32.469 31.700 -0.874 0.000 0.927 81 E N 2.276 122.362 120.200 -0.191 0.000 2.257 81 E HA 0.256 4.606 4.350 -0.000 0.000 0.278 81 E C -0.773 175.802 176.600 -0.041 0.000 1.049 81 E CA -0.264 56.083 56.400 -0.088 0.000 0.876 81 E CB -0.010 29.650 29.700 -0.067 0.000 1.035 81 E HN 0.354 nan 8.360 nan 0.000 0.419 82 I N 6.108 126.682 120.570 0.006 0.000 2.560 82 I HA 0.173 4.343 4.170 -0.000 0.000 0.278 82 I C -0.861 175.350 176.117 0.156 0.000 1.089 82 I CA -0.947 60.399 61.300 0.078 0.000 1.086 82 I CB 1.487 39.516 38.000 0.048 0.000 1.202 82 I HN 0.298 nan 8.210 nan 0.000 0.471 83 V N 2.358 122.347 119.914 0.125 0.000 2.588 83 V HA 0.959 5.079 4.120 -0.000 0.000 0.304 83 V C -0.077 176.041 176.094 0.041 0.000 1.042 83 V CA -0.491 61.858 62.300 0.081 0.000 0.877 83 V CB 1.684 33.527 31.823 0.033 0.000 0.996 83 V HN 0.666 nan 8.190 nan 0.000 0.425 84 A N 5.968 128.737 122.820 -0.085 0.000 2.292 84 A HA 0.879 5.198 4.320 -0.000 0.000 0.319 84 A C -0.517 176.992 177.584 -0.124 0.000 1.206 84 A CA -0.720 51.215 52.037 -0.170 0.000 0.835 84 A CB 0.767 19.453 19.000 -0.524 0.000 1.164 84 A HN 1.015 nan 8.150 nan 0.000 0.505 85 L N 4.272 125.454 121.223 -0.068 0.000 2.307 85 L HA 0.471 4.811 4.340 -0.000 0.000 0.284 85 L C -2.114 174.729 176.870 -0.045 0.000 1.023 85 L CA -2.083 52.730 54.840 -0.045 0.000 0.810 85 L CB 2.126 44.177 42.059 -0.014 0.000 1.231 85 L HN 0.529 nan 8.230 nan 0.000 0.423 86 P HA 0.190 nan 4.420 nan 0.000 0.275 86 P C -0.638 176.657 177.300 -0.007 0.000 1.227 86 P CA -0.126 62.954 63.100 -0.033 0.000 0.781 86 P CB 1.254 32.933 31.700 -0.036 0.000 0.906 87 I N 2.830 123.403 120.570 0.005 0.000 2.301 87 I HA 0.125 4.295 4.170 -0.000 0.000 0.292 87 I C 1.652 177.781 176.117 0.020 0.000 1.046 87 I CA -0.385 60.930 61.300 0.025 0.000 1.282 87 I CB 1.210 39.239 38.000 0.049 0.000 1.409 87 I HN 0.398 nan 8.210 nan 0.000 0.484 88 A N 6.283 129.113 122.820 0.018 0.000 1.929 88 A HA -0.035 4.285 4.320 -0.000 0.000 0.216 88 A C 0.703 178.300 177.584 0.021 0.000 1.176 88 A CA 1.177 53.223 52.037 0.014 0.000 0.628 88 A CB -0.030 18.976 19.000 0.010 0.000 0.816 88 A HN 0.837 nan 8.150 nan 0.000 0.444 89 E N -4.528 115.690 120.200 0.030 0.000 2.432 89 E HA 0.561 4.911 4.350 -0.000 0.000 0.279 89 E C -0.348 176.283 176.600 0.051 0.000 1.099 89 E CA -0.727 55.695 56.400 0.037 0.000 0.859 89 E CB 0.420 30.137 29.700 0.027 0.000 1.402 89 E HN 0.778 nan 8.360 nan 0.000 0.451 90 G N 0.358 109.194 108.800 0.060 0.000 2.321 90 G HA2 0.207 4.167 3.960 -0.000 0.000 0.296 90 G HA3 0.207 4.167 3.960 -0.000 0.000 0.296 90 G C -1.606 173.345 174.900 0.085 0.000 1.287 90 G CA -0.711 44.434 45.100 0.075 0.000 0.846 90 G HN 0.503 nan 8.290 nan 0.000 0.508 91 N N 0.355 119.114 118.700 0.099 0.000 2.429 91 N HA 0.072 4.812 4.740 -0.000 0.000 0.271 91 N C 1.776 177.376 175.510 0.150 0.000 1.272 91 N CA 0.082 53.195 53.050 0.104 0.000 0.921 91 N CB 0.522 39.065 38.487 0.093 0.000 1.128 91 N HN 0.568 nan 8.380 nan 0.000 0.481 92 R N 2.946 123.505 120.500 0.099 0.000 2.113 92 R HA -0.201 4.139 4.340 -0.000 0.000 0.244 92 R C 1.176 177.540 176.300 0.106 0.000 1.142 92 R CA 1.907 58.060 56.100 0.089 0.000 0.953 92 R CB -0.118 30.216 30.300 0.058 0.000 0.860 92 R HN 0.702 nan 8.270 nan 0.000 0.438 93 E N -0.522 119.744 120.200 0.111 0.000 2.204 93 E HA -0.207 4.142 4.350 -0.000 0.000 0.194 93 E C 1.650 178.358 176.600 0.180 0.000 0.989 93 E CA 0.918 57.388 56.400 0.117 0.000 0.824 93 E CB -0.108 29.644 29.700 0.087 0.000 0.756 93 E HN 0.372 nan 8.360 nan 0.000 0.477 94 Y N 1.280 121.636 120.300 0.093 0.000 2.220 94 Y HA -0.106 4.443 4.550 -0.000 0.000 0.291 94 Y C 1.887 177.939 175.900 0.254 0.000 1.129 94 Y CA 1.144 59.336 58.100 0.154 0.000 1.161 94 Y CB -0.069 38.443 38.460 0.086 0.000 0.997 94 Y HN -0.077 nan 8.280 nan 0.000 0.522 95 L N -0.078 121.242 121.223 0.162 0.000 2.141 95 L HA -0.177 4.163 4.340 -0.000 0.000 0.209 95 L C 2.061 178.932 176.870 0.001 0.000 1.094 95 L CA 1.728 56.602 54.840 0.056 0.000 0.763 95 L CB -0.567 41.551 42.059 0.098 0.000 0.908 95 L HN 0.233 nan 8.230 nan 0.000 0.437 96 D N -0.439 119.989 120.400 0.046 0.000 2.117 96 D HA -0.265 4.375 4.640 -0.000 0.000 0.198 96 D C 1.980 178.287 176.300 0.011 0.000 0.982 96 D CA 1.024 55.039 54.000 0.025 0.000 0.828 96 D CB -0.145 40.686 40.800 0.052 0.000 0.967 96 D HN 0.323 nan 8.370 nan 0.000 0.464 97 W N 1.078 122.297 121.300 -0.134 0.000 2.342 97 W HA -0.135 4.525 4.660 -0.000 0.000 0.297 97 W C 1.949 178.347 176.519 -0.201 0.000 1.213 97 W CA 1.298 58.550 57.345 -0.156 0.000 1.251 97 W CB -0.560 28.792 29.460 -0.179 0.000 1.136 97 W HN 0.125 nan 8.180 nan 0.000 0.526 98 L N 0.924 121.932 121.223 -0.359 0.000 2.017 98 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 98 L C 2.735 179.361 176.870 -0.406 0.000 1.073 98 L CA 1.909 56.419 54.840 -0.550 0.000 0.745 98 L CB -0.539 41.335 42.059 -0.308 0.000 0.894 98 L HN -0.048 nan 8.230 nan 0.000 0.432 99 R N -0.380 119.977 120.500 -0.239 0.000 2.066 99 R HA -0.210 4.130 4.340 -0.000 0.000 0.232 99 R C 2.172 178.349 176.300 -0.205 0.000 1.131 99 R CA 1.556 57.549 56.100 -0.178 0.000 0.955 99 R CB -0.460 29.776 30.300 -0.107 0.000 0.851 99 R HN 0.493 nan 8.270 nan 0.000 0.432 100 E N 0.951 121.027 120.200 -0.207 0.000 2.171 100 E HA -0.190 4.160 4.350 -0.000 0.000 0.197 100 E C 0.763 177.218 176.600 -0.242 0.000 0.997 100 E CA 1.154 57.444 56.400 -0.183 0.000 0.810 100 E CB 0.077 29.701 29.700 -0.127 0.000 0.738 100 E HN 0.285 nan 8.360 nan 0.000 0.467 101 N N 0.117 118.577 118.700 -0.399 0.000 2.214 101 N HA 0.059 4.799 4.740 -0.000 0.000 0.214 101 N C -0.867 174.458 175.510 -0.307 0.000 1.132 101 N CA 0.216 53.028 53.050 -0.397 0.000 0.856 101 N CB 1.340 39.430 38.487 -0.661 0.000 1.020 101 N HN -0.040 nan 8.380 nan 0.000 0.509 102 T N -0.235 114.171 114.554 -0.246 0.000 2.841 102 T HA 0.637 4.987 4.350 -0.000 0.000 0.283 102 T C 0.392 175.027 174.700 -0.107 0.000 1.000 102 T CA -0.634 61.369 62.100 -0.161 0.000 0.977 102 T CB 2.431 71.212 68.868 -0.145 0.000 0.979 102 T HN 0.109 nan 8.240 nan 0.000 0.446 103 G N 0.000 108.768 108.800 -0.054 0.000 5.446 103 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 103 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 103 G CA 0.000 45.086 45.100 -0.024 0.000 0.502 103 G HN 0.000 nan 8.290 nan 0.000 0.925