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 2f4y_1_A DATA FIRST_RESID 1 DATA SEQUENCE VINTFDGVAD YLQTYHKLPD NYITKSEAQA LGWVASKGNL ADVAPGKSIG DATA SEQUENCE GDIFSNREGK LPGKSGRTWR EADINYTSGF RNSDRILYSS DWLIYKTTDH DATA SEQUENCE YQTFTKIR 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.035 176.094 -0.099 0.000 1.182 1 V CA 0.000 62.235 62.300 -0.108 0.000 1.235 1 V CB 0.000 31.739 31.823 -0.139 0.000 1.184 2 I N 5.665 126.165 120.570 -0.116 0.000 2.306 2 I HA 0.473 4.847 4.170 0.341 0.000 0.288 2 I C 0.074 176.161 176.117 -0.051 0.000 1.036 2 I CA -0.127 61.126 61.300 -0.080 0.000 1.221 2 I CB 1.104 39.041 38.000 -0.105 0.000 1.385 2 I HN 0.758 nan 8.210 nan 0.000 0.472 3 N N 3.535 122.207 118.700 -0.046 0.000 2.471 3 N HA 0.023 4.968 4.740 0.341 0.000 0.270 3 N C -0.301 175.162 175.510 -0.078 0.000 1.490 3 N CA -0.443 52.589 53.050 -0.031 0.000 0.850 3 N CB 0.204 38.627 38.487 -0.107 0.000 1.411 3 N HN 0.505 nan 8.380 nan 0.000 0.488 4 T N -3.330 111.187 114.554 -0.061 0.000 2.943 4 T HA 0.487 5.041 4.350 0.341 0.000 0.284 4 T C 1.005 175.661 174.700 -0.072 0.000 1.015 4 T CA -0.572 61.472 62.100 -0.094 0.000 1.042 4 T CB 0.721 69.584 68.868 -0.009 0.000 1.055 4 T HN -0.140 nan 8.240 nan 0.000 0.500 5 F N 0.955 120.931 119.950 0.043 0.000 2.065 5 F HA -0.105 4.615 4.527 0.322 0.000 0.298 5 F C 2.425 178.252 175.800 0.044 0.000 1.112 5 F CA 1.831 59.858 58.000 0.045 0.000 1.212 5 F CB -0.602 38.420 39.000 0.036 0.000 0.975 5 F HN 0.627 nan 8.300 nan 0.000 0.476 6 D N -0.460 120.078 120.400 0.230 0.000 2.117 6 D HA -0.100 4.744 4.640 0.341 0.000 0.198 6 D C 2.499 178.866 176.300 0.111 0.000 0.982 6 D CA 1.483 55.569 54.000 0.143 0.000 0.828 6 D CB -0.847 40.017 40.800 0.107 0.000 0.967 6 D HN 0.375 nan 8.370 nan 0.000 0.464 7 G N 1.059 109.915 108.800 0.094 0.000 2.421 7 G HA2 -0.198 3.967 3.960 0.341 0.000 0.216 7 G HA3 -0.198 3.967 3.960 0.341 0.000 0.216 7 G C 1.893 176.860 174.900 0.111 0.000 1.171 7 G CA 0.617 45.770 45.100 0.090 0.000 0.775 7 G HN 0.203 nan 8.290 nan 0.000 0.543 8 V N 1.473 121.435 119.914 0.079 0.000 2.427 8 V HA -0.059 4.266 4.120 0.341 0.000 0.248 8 V C 3.297 179.443 176.094 0.087 0.000 1.051 8 V CA 1.843 64.176 62.300 0.055 0.000 1.048 8 V CB -0.696 31.124 31.823 -0.005 0.000 0.666 8 V HN 0.474 nan 8.190 nan 0.000 0.456 9 A N -0.174 122.713 122.820 0.112 0.000 1.902 9 A HA -0.245 4.280 4.320 0.341 0.000 0.217 9 A C 1.998 179.638 177.584 0.093 0.000 1.181 9 A CA 2.010 54.116 52.037 0.115 0.000 0.623 9 A CB -0.540 18.543 19.000 0.138 0.000 0.818 9 A HN 0.522 nan 8.150 nan 0.000 0.443 10 D N -2.135 118.320 120.400 0.092 0.000 2.224 10 D HA -0.079 4.765 4.640 0.341 0.000 0.205 10 D C 1.545 177.874 176.300 0.048 0.000 0.965 10 D CA 0.865 54.894 54.000 0.048 0.000 0.852 10 D CB -0.264 40.563 40.800 0.045 0.000 0.947 10 D HN 0.595 nan 8.370 nan 0.000 0.494 11 Y N 1.297 121.605 120.300 0.013 0.000 2.145 11 Y HA -0.155 4.588 4.550 0.320 0.000 0.286 11 Y C 2.211 178.105 175.900 -0.009 0.000 1.145 11 Y CA 1.266 59.411 58.100 0.076 0.000 1.148 11 Y CB -0.248 38.237 38.460 0.042 0.000 0.981 11 Y HN -0.114 nan 8.280 nan 0.000 0.507 12 L N -0.248 121.041 121.223 0.111 0.000 2.017 12 L HA -0.274 4.270 4.340 0.341 0.000 0.208 12 L C 2.476 179.119 176.870 -0.379 0.000 1.073 12 L CA 1.677 56.482 54.840 -0.059 0.000 0.745 12 L CB -0.644 41.431 42.059 0.027 0.000 0.894 12 L HN 0.230 nan 8.230 nan 0.000 0.432 13 Q N -0.982 118.674 119.800 -0.242 0.000 2.291 13 Q HA -0.142 4.402 4.340 0.341 0.000 0.206 13 Q C 1.941 177.581 176.000 -0.600 0.000 0.976 13 Q CA 1.663 57.265 55.803 -0.336 0.000 0.875 13 Q CB -0.058 28.622 28.738 -0.096 0.000 0.927 13 Q HN 0.564 nan 8.270 nan 0.000 0.450 14 T N -0.603 113.567 114.554 -0.640 0.000 2.837 14 T HA -0.050 4.504 4.350 0.341 0.000 0.242 14 T C 1.205 175.214 174.700 -1.152 0.000 1.044 14 T CA 0.774 62.382 62.100 -0.819 0.000 1.202 14 T CB -0.390 68.048 68.868 -0.716 0.000 0.905 14 T HN 0.249 nan 8.240 nan 0.000 0.413 15 Y N 0.654 120.463 120.300 -0.818 0.000 2.546 15 Y HA 0.144 4.891 4.550 0.328 0.000 0.287 15 Y C 0.669 176.271 175.900 -0.495 0.000 1.158 15 Y CA 0.136 57.843 58.100 -0.654 0.000 1.307 15 Y CB -0.751 37.293 38.460 -0.694 0.000 1.036 15 Y HN 0.490 nan 8.280 nan 0.000 0.532 16 H N -0.050 118.789 119.070 -0.385 0.000 2.791 16 H HA -0.223 4.516 4.556 0.305 0.000 0.302 16 H C -0.023 175.348 175.328 0.072 0.000 1.198 16 H CA 0.793 56.520 56.048 -0.536 0.000 1.145 16 H CB -1.595 27.950 29.762 -0.362 0.000 1.385 16 H HN 0.467 nan 8.280 nan 0.000 0.409 17 K N -0.986 119.535 120.400 0.202 0.000 2.658 17 K HA 0.527 5.052 4.320 0.341 0.000 0.293 17 K C -1.200 175.545 176.600 0.243 0.000 1.026 17 K CA -1.117 55.340 56.287 0.283 0.000 0.871 17 K CB 1.391 34.040 32.500 0.248 0.000 1.524 17 K HN 0.020 nan 8.250 nan 0.000 0.400 18 L N 1.531 122.822 121.223 0.113 0.000 2.436 18 L HA 0.361 4.905 4.340 0.341 0.000 0.265 18 L C -1.956 174.859 176.870 -0.092 0.000 1.168 18 L CA -1.919 52.875 54.840 -0.077 0.000 0.815 18 L CB 0.491 42.430 42.059 -0.200 0.000 1.109 18 L HN 0.581 nan 8.230 nan 0.000 0.462 19 P HA -0.003 nan 4.420 nan 0.000 0.271 19 P C -0.468 176.767 177.300 -0.108 0.000 1.233 19 P CA -0.268 62.469 63.100 -0.605 0.000 0.789 19 P CB 0.342 31.655 31.700 -0.646 0.000 0.951 20 D N -0.613 119.718 120.400 -0.114 0.000 2.371 20 D HA -0.140 4.705 4.640 0.341 0.000 0.221 20 D C 0.755 177.023 176.300 -0.053 0.000 0.986 20 D CA 0.582 54.559 54.000 -0.039 0.000 0.899 20 D CB -1.024 39.750 40.800 -0.043 0.000 0.902 20 D HN 0.303 nan 8.370 nan 0.000 0.530 21 N N -0.148 118.482 118.700 -0.115 0.000 2.434 21 N HA -0.097 4.848 4.740 0.341 0.000 0.196 21 N C -0.769 174.538 175.510 -0.338 0.000 1.183 21 N CA -0.080 52.838 53.050 -0.220 0.000 0.849 21 N CB -0.324 37.983 38.487 -0.299 0.000 0.992 21 N HN 0.221 nan 8.380 nan 0.000 0.460 22 Y N 1.188 121.434 120.300 -0.091 0.000 2.409 22 Y HA 0.552 5.318 4.550 0.359 0.000 0.339 22 Y C 0.584 176.453 175.900 -0.053 0.000 1.033 22 Y CA -1.107 56.948 58.100 -0.074 0.000 1.094 22 Y CB 1.516 39.938 38.460 -0.064 0.000 1.210 22 Y HN -0.018 nan 8.280 nan 0.000 0.456 23 I N -0.922 119.704 120.570 0.092 0.000 2.969 23 I HA 0.713 5.087 4.170 0.341 0.000 0.307 23 I C -0.272 175.871 176.117 0.043 0.000 1.149 23 I CA -1.144 60.184 61.300 0.046 0.000 1.008 23 I CB 2.278 40.268 38.000 -0.016 0.000 1.232 23 I HN 0.545 nan 8.210 nan 0.000 0.435 24 T N -0.152 114.433 114.554 0.052 0.000 2.816 24 T HA 0.344 4.899 4.350 0.341 0.000 0.282 24 T C 0.788 175.512 174.700 0.040 0.000 0.993 24 T CA -0.593 61.543 62.100 0.059 0.000 0.994 24 T CB 1.300 70.215 68.868 0.078 0.000 1.025 24 T HN 0.757 nan 8.240 nan 0.000 0.529 25 K N 0.242 120.688 120.400 0.077 0.000 2.103 25 K HA -0.109 4.415 4.320 0.341 0.000 0.207 25 K C 2.670 179.402 176.600 0.218 0.000 1.048 25 K CA 1.256 57.641 56.287 0.163 0.000 0.930 25 K CB -0.420 32.235 32.500 0.259 0.000 0.716 25 K HN 0.507 nan 8.250 nan 0.000 0.444 26 S N 1.196 116.984 115.700 0.147 0.000 2.343 26 S HA -0.167 4.508 4.470 0.341 0.000 0.219 26 S C 1.749 176.417 174.600 0.114 0.000 1.033 26 S CA 1.373 59.647 58.200 0.124 0.000 1.014 26 S CB -0.098 63.155 63.200 0.088 0.000 0.915 26 S HN 0.313 nan 8.310 nan 0.000 0.435 27 E N 0.875 121.128 120.200 0.087 0.000 2.070 27 E HA -0.177 4.378 4.350 0.341 0.000 0.197 27 E C 2.319 178.970 176.600 0.084 0.000 1.004 27 E CA 1.148 57.589 56.400 0.069 0.000 0.805 27 E CB -0.282 29.445 29.700 0.046 0.000 0.744 27 E HN 0.532 nan 8.360 nan 0.000 0.451 28 A N 1.301 124.177 122.820 0.093 0.000 1.877 28 A HA -0.267 4.258 4.320 0.341 0.000 0.216 28 A C 2.089 179.854 177.584 0.301 0.000 1.186 28 A CA 1.560 53.672 52.037 0.124 0.000 0.620 28 A CB -0.494 18.466 19.000 -0.065 0.000 0.822 28 A HN 0.185 nan 8.150 nan 0.000 0.443 29 Q N -0.676 119.334 119.800 0.349 0.000 2.084 29 Q HA -0.100 4.444 4.340 0.341 0.000 0.202 29 Q C 2.402 178.488 176.000 0.144 0.000 0.978 29 Q CA 1.428 57.386 55.803 0.258 0.000 0.844 29 Q CB -0.399 28.445 28.738 0.177 0.000 0.898 29 Q HN 0.686 nan 8.270 nan 0.000 0.426 30 A N 0.721 123.612 122.820 0.117 0.000 1.933 30 A HA -0.127 4.397 4.320 0.341 0.000 0.218 30 A C 1.937 179.565 177.584 0.073 0.000 1.175 30 A CA 1.018 53.101 52.037 0.077 0.000 0.628 30 A CB -0.513 18.525 19.000 0.064 0.000 0.814 30 A HN 0.304 nan 8.150 nan 0.000 0.444 31 L N -1.528 119.749 121.223 0.089 0.000 2.552 31 L HA 0.128 4.672 4.340 0.341 0.000 0.227 31 L C 1.669 178.591 176.870 0.087 0.000 1.146 31 L CA 0.682 55.568 54.840 0.075 0.000 0.858 31 L CB -0.049 42.050 42.059 0.066 0.000 0.969 31 L HN 0.616 nan 8.230 nan 0.000 0.451 32 G N -1.863 107.003 108.800 0.110 0.000 2.192 32 G HA2 -0.266 3.898 3.960 0.341 0.000 0.193 32 G HA3 -0.266 3.898 3.960 0.341 0.000 0.193 32 G C -0.206 174.779 174.900 0.141 0.000 0.999 32 G CA -0.443 44.713 45.100 0.094 0.000 0.659 32 G HN 0.228 nan 8.290 nan 0.000 0.503 33 W N 2.218 123.514 121.300 -0.007 0.000 2.308 33 W HA 0.519 5.386 4.660 0.345 0.000 0.324 33 W C -0.194 176.319 176.519 -0.010 0.000 1.387 33 W CA -0.501 56.836 57.345 -0.014 0.000 1.250 33 W CB 0.772 30.222 29.460 -0.016 0.000 1.257 33 W HN 0.261 nan 8.180 nan 0.000 0.554 34 V N 9.289 128.972 119.914 -0.385 0.000 2.350 34 V HA 0.335 4.660 4.120 0.341 0.000 0.285 34 V C 1.077 176.755 176.094 -0.693 0.000 1.014 34 V CA -0.095 61.899 62.300 -0.510 0.000 0.831 34 V CB 0.471 32.163 31.823 -0.219 0.000 1.000 34 V HN 0.845 nan 8.190 nan 0.000 0.433 35 A N 3.577 125.828 122.820 -0.947 0.000 1.940 35 A HA -0.113 4.412 4.320 0.341 0.000 0.219 35 A C 2.183 179.720 177.584 -0.078 0.000 1.176 35 A CA 2.273 53.954 52.037 -0.594 0.000 0.631 35 A CB -0.265 18.455 19.000 -0.466 0.000 0.814 35 A HN 0.690 nan 8.150 nan 0.000 0.446 36 S N -0.848 114.815 115.700 -0.062 0.000 2.555 36 S HA -0.007 4.668 4.470 0.341 0.000 0.230 36 S C 1.498 176.190 174.600 0.155 0.000 0.978 36 S CA 1.063 59.341 58.200 0.130 0.000 0.934 36 S CB -0.067 63.157 63.200 0.041 0.000 0.766 36 S HN 0.647 nan 8.310 nan 0.000 0.533 37 K N -0.058 120.305 120.400 -0.061 0.000 2.355 37 K HA 0.231 4.756 4.320 0.341 0.000 0.198 37 K C 1.023 177.353 176.600 -0.450 0.000 1.039 37 K CA 0.355 56.558 56.287 -0.140 0.000 1.075 37 K CB 0.596 33.042 32.500 -0.090 0.000 0.870 37 K HN 0.255 nan 8.250 nan 0.000 0.540 38 G N 3.677 112.080 108.800 -0.662 0.000 2.305 38 G HA2 -0.268 3.896 3.960 0.341 0.000 0.287 38 G HA3 -0.268 3.896 3.960 0.341 0.000 0.287 38 G C 0.149 174.922 174.900 -0.211 0.000 1.036 38 G CA 0.742 45.386 45.100 -0.759 0.000 0.887 38 G HN 0.509 nan 8.290 nan 0.000 0.505 39 N N -0.484 118.217 118.700 0.003 0.000 2.276 39 N HA 0.214 5.159 4.740 0.341 0.000 0.212 39 N C 1.684 177.292 175.510 0.163 0.000 1.127 39 N CA 0.188 53.275 53.050 0.063 0.000 0.834 39 N CB 0.117 38.629 38.487 0.041 0.000 1.014 39 N HN 0.376 nan 8.380 nan 0.000 0.491 40 L N 0.993 122.354 121.223 0.230 0.000 2.043 40 L HA -0.064 4.481 4.340 0.341 0.000 0.212 40 L C 2.226 179.137 176.870 0.069 0.000 1.075 40 L CA 1.905 56.791 54.840 0.076 0.000 0.752 40 L CB -0.910 41.028 42.059 -0.202 0.000 0.891 40 L HN 0.314 nan 8.230 nan 0.000 0.432 41 A N -1.475 121.405 122.820 0.101 0.000 2.067 41 A HA -0.166 4.358 4.320 0.341 0.000 0.219 41 A C 1.882 179.476 177.584 0.017 0.000 1.158 41 A CA 1.695 53.758 52.037 0.043 0.000 0.661 41 A CB -0.568 18.428 19.000 -0.007 0.000 0.801 41 A HN 0.543 nan 8.150 nan 0.000 0.452 42 D N -0.725 119.693 120.400 0.030 0.000 2.240 42 D HA -0.035 4.809 4.640 0.341 0.000 0.206 42 D C 2.031 178.347 176.300 0.027 0.000 0.963 42 D CA 1.667 55.679 54.000 0.021 0.000 0.863 42 D CB 0.062 40.874 40.800 0.020 0.000 0.973 42 D HN 0.473 nan 8.370 nan 0.000 0.501 43 V N -2.321 117.621 119.914 0.045 0.000 3.565 43 V HA 0.548 4.872 4.120 0.341 0.000 0.260 43 V C 0.818 176.929 176.094 0.029 0.000 1.231 43 V CA 0.503 62.831 62.300 0.047 0.000 1.100 43 V CB 0.188 32.063 31.823 0.087 0.000 0.807 43 V HN 0.042 nan 8.190 nan 0.000 0.454 44 A N 1.085 123.912 122.820 0.011 0.000 3.370 44 A HA 0.727 5.252 4.320 0.341 0.000 0.295 44 A C -2.914 174.655 177.584 -0.026 0.000 1.030 44 A CA -1.169 50.859 52.037 -0.015 0.000 0.883 44 A CB 0.038 19.014 19.000 -0.040 0.000 1.191 44 A HN 0.354 nan 8.150 nan 0.000 0.507 45 P HA 0.237 nan 4.420 nan 0.000 0.262 45 P C 1.243 178.515 177.300 -0.047 0.000 1.182 45 P CA 2.226 65.309 63.100 -0.029 0.000 0.761 45 P CB 0.662 32.346 31.700 -0.026 0.000 0.795 46 G N 1.538 110.304 108.800 -0.057 0.000 2.168 46 G HA2 -0.247 3.918 3.960 0.341 0.000 0.263 46 G HA3 -0.247 3.918 3.960 0.341 0.000 0.263 46 G C 0.181 175.016 174.900 -0.109 0.000 0.977 46 G CA 0.064 45.114 45.100 -0.083 0.000 0.659 46 G HN 0.535 nan 8.290 nan 0.000 0.533 47 K N 0.074 120.417 120.400 -0.095 0.000 2.139 47 K HA 0.731 5.256 4.320 0.341 0.000 0.243 47 K C -0.252 176.249 176.600 -0.166 0.000 0.983 47 K CA -0.442 55.748 56.287 -0.160 0.000 0.890 47 K CB 1.787 34.204 32.500 -0.138 0.000 1.090 47 K HN 0.117 nan 8.250 nan 0.000 0.445 48 S N 0.791 116.298 115.700 -0.321 0.000 2.568 48 S HA 0.464 5.139 4.470 0.341 0.000 0.293 48 S C -0.132 174.320 174.600 -0.248 0.000 1.089 48 S CA -0.852 57.142 58.200 -0.344 0.000 0.945 48 S CB 1.101 64.019 63.200 -0.470 0.000 1.077 48 S HN 0.332 nan 8.310 nan 0.000 0.485 49 I N 2.452 122.858 120.570 -0.272 0.000 2.556 49 I HA 0.522 4.897 4.170 0.341 0.000 0.284 49 I C 0.888 177.086 176.117 0.135 0.000 1.114 49 I CA 0.544 61.755 61.300 -0.149 0.000 1.418 49 I CB -0.126 37.696 38.000 -0.297 0.000 1.394 49 I HN 0.827 nan 8.210 nan 0.000 0.552 50 G N 2.659 111.568 108.800 0.181 0.000 2.556 50 G HA2 0.500 4.665 3.960 0.341 0.000 0.294 50 G HA3 0.500 4.665 3.960 0.341 0.000 0.294 50 G C -0.052 174.927 174.900 0.132 0.000 1.516 50 G CA 0.126 45.327 45.100 0.167 0.000 0.824 50 G HN 0.943 nan 8.290 nan 0.000 0.535 51 G N -0.061 108.832 108.800 0.155 0.000 2.231 51 G HA2 -0.181 3.984 3.960 0.341 0.000 0.206 51 G HA3 -0.181 3.984 3.960 0.341 0.000 0.206 51 G C -0.032 174.947 174.900 0.131 0.000 0.996 51 G CA 0.318 45.525 45.100 0.178 0.000 0.645 51 G HN 0.811 nan 8.290 nan 0.000 0.498 52 D N 1.366 121.840 120.400 0.123 0.000 2.362 52 D HA 0.326 5.171 4.640 0.341 0.000 0.242 52 D C 1.135 177.492 176.300 0.095 0.000 1.132 52 D CA -0.094 53.970 54.000 0.106 0.000 0.907 52 D CB 0.909 41.783 40.800 0.124 0.000 1.195 52 D HN 0.069 nan 8.370 nan 0.000 0.429 53 I N 1.533 122.145 120.570 0.070 0.000 2.710 53 I HA -0.052 4.323 4.170 0.341 0.000 0.286 53 I C 0.289 176.486 176.117 0.133 0.000 1.181 53 I CA 0.224 61.561 61.300 0.062 0.000 1.430 53 I CB -0.590 37.421 38.000 0.018 0.000 1.367 53 I HN 0.214 nan 8.210 nan 0.000 0.577 54 F N 5.216 125.165 119.950 -0.001 0.000 2.402 54 F HA 0.259 4.992 4.527 0.344 0.000 0.355 54 F C 1.402 177.191 175.800 -0.018 0.000 1.123 54 F CA -0.130 57.860 58.000 -0.016 0.000 1.021 54 F CB 1.611 40.614 39.000 0.005 0.000 1.160 54 F HN 0.571 nan 8.300 nan 0.000 0.451 55 S N 3.904 119.200 115.700 -0.673 0.000 2.365 55 S HA -0.266 4.409 4.470 0.341 0.000 0.225 55 S C 1.153 175.427 174.600 -0.543 0.000 1.039 55 S CA 2.158 60.043 58.200 -0.525 0.000 1.033 55 S CB -0.480 62.420 63.200 -0.501 0.000 0.887 55 S HN 0.892 nan 8.310 nan 0.000 0.447 56 N N -0.733 117.353 118.700 -1.022 0.000 2.754 56 N HA -0.206 4.738 4.740 0.341 0.000 0.248 56 N C 0.600 175.928 175.510 -0.303 0.000 1.093 56 N CA 1.467 54.222 53.050 -0.491 0.000 0.699 56 N CB -1.770 36.555 38.487 -0.271 0.000 1.016 56 N HN 0.488 nan 8.380 nan 0.000 0.552 57 R N 0.536 120.827 120.500 -0.349 0.000 2.080 57 R HA -0.073 4.472 4.340 0.341 0.000 0.236 57 R C 1.871 178.101 176.300 -0.117 0.000 1.137 57 R CA 2.079 58.059 56.100 -0.200 0.000 0.943 57 R CB -1.271 28.914 30.300 -0.192 0.000 0.846 57 R HN 0.775 nan 8.270 nan 0.000 0.431 58 E N -0.370 119.781 120.200 -0.081 0.000 2.515 58 E HA 0.121 4.676 4.350 0.341 0.000 0.201 58 E C 1.017 177.599 176.600 -0.031 0.000 1.071 58 E CA 0.199 56.585 56.400 -0.023 0.000 0.880 58 E CB -0.151 29.575 29.700 0.043 0.000 0.828 58 E HN 0.765 nan 8.360 nan 0.000 0.540 59 G N 2.005 110.761 108.800 -0.073 0.000 2.258 59 G HA2 -0.366 3.799 3.960 0.341 0.000 0.274 59 G HA3 -0.366 3.799 3.960 0.341 0.000 0.274 59 G C 0.757 175.599 174.900 -0.096 0.000 1.021 59 G CA 0.877 45.927 45.100 -0.083 0.000 0.798 59 G HN 0.306 nan 8.290 nan 0.000 0.507 60 K N -1.152 119.183 120.400 -0.109 0.000 2.296 60 K HA 0.199 4.723 4.320 0.341 0.000 0.200 60 K C 1.266 177.662 176.600 -0.341 0.000 1.048 60 K CA 0.381 56.600 56.287 -0.113 0.000 0.966 60 K CB 0.253 32.807 32.500 0.090 0.000 0.754 60 K HN 0.449 nan 8.250 nan 0.000 0.466 61 L N 2.969 123.849 121.223 -0.572 0.000 2.357 61 L HA 0.252 4.796 4.340 0.341 0.000 0.273 61 L C -2.179 174.469 176.870 -0.370 0.000 1.080 61 L CA -2.441 51.897 54.840 -0.837 0.000 0.803 61 L CB 0.676 41.743 42.059 -1.655 0.000 1.174 61 L HN -0.101 nan 8.230 nan 0.000 0.443 62 P HA 0.065 nan 4.420 nan 0.000 0.267 62 P C -0.235 177.218 177.300 0.255 0.000 1.209 62 P CA -0.051 63.093 63.100 0.073 0.000 0.763 62 P CB 0.735 32.522 31.700 0.144 0.000 0.816 63 G N 2.342 111.232 108.800 0.150 0.000 2.488 63 G HA2 0.622 4.787 3.960 0.341 0.000 0.318 63 G HA3 0.622 4.787 3.960 0.341 0.000 0.318 63 G C -0.884 174.062 174.900 0.076 0.000 1.188 63 G CA -0.447 44.741 45.100 0.146 0.000 0.944 63 G HN 0.624 nan 8.290 nan 0.000 0.495 64 K N -0.877 119.543 120.400 0.032 0.000 2.675 64 K HA 0.238 4.762 4.320 0.341 0.000 0.280 64 K C -0.792 175.789 176.600 -0.031 0.000 0.993 64 K CA -0.630 55.655 56.287 -0.004 0.000 0.863 64 K CB 1.064 33.555 32.500 -0.015 0.000 1.438 64 K HN 0.591 nan 8.250 nan 0.000 0.389 65 S N 0.753 116.435 115.700 -0.031 0.000 2.516 65 S HA 0.407 5.082 4.470 0.341 0.000 0.282 65 S C 1.040 175.604 174.600 -0.060 0.000 1.286 65 S CA 0.455 58.632 58.200 -0.039 0.000 1.066 65 S CB 0.851 64.034 63.200 -0.029 0.000 0.884 65 S HN 1.060 nan 8.310 nan 0.000 0.491 66 G N 2.054 110.811 108.800 -0.071 0.000 2.176 66 G HA2 -0.284 3.881 3.960 0.341 0.000 0.253 66 G HA3 -0.284 3.881 3.960 0.341 0.000 0.253 66 G C 0.102 174.916 174.900 -0.144 0.000 0.979 66 G CA 0.123 45.167 45.100 -0.093 0.000 0.641 66 G HN 0.834 nan 8.290 nan 0.000 0.530 67 R N 1.040 121.443 120.500 -0.162 0.000 2.234 67 R HA 0.552 5.097 4.340 0.341 0.000 0.324 67 R C -0.769 175.356 176.300 -0.291 0.000 1.054 67 R CA 0.149 56.081 56.100 -0.280 0.000 0.912 67 R CB 0.526 30.644 30.300 -0.302 0.000 1.030 67 R HN 0.082 nan 8.270 nan 0.000 0.455 68 T N 4.400 118.727 114.554 -0.378 0.000 2.855 68 T HA 0.353 4.907 4.350 0.341 0.000 0.281 68 T C -1.237 173.197 174.700 -0.444 0.000 1.007 68 T CA -0.291 61.637 62.100 -0.287 0.000 1.009 68 T CB 0.622 69.366 68.868 -0.207 0.000 0.983 68 T HN 0.501 nan 8.240 nan 0.000 0.455 69 W N 2.225 123.438 121.300 -0.144 0.000 2.551 69 W HA 0.662 5.517 4.660 0.325 0.000 0.330 69 W C 0.587 176.992 176.519 -0.190 0.000 1.063 69 W CA -0.864 56.389 57.345 -0.153 0.000 1.222 69 W CB 1.109 30.562 29.460 -0.012 0.000 1.349 69 W HN 0.314 nan 8.180 nan 0.000 0.536 70 R N 1.387 121.774 120.500 -0.188 0.000 2.888 70 R HA 0.498 5.042 4.340 0.341 0.000 0.266 70 R C -0.704 175.487 176.300 -0.182 0.000 1.020 70 R CA -1.158 54.746 56.100 -0.327 0.000 0.963 70 R CB 2.538 32.400 30.300 -0.731 0.000 1.197 70 R HN 0.627 nan 8.270 nan 0.000 0.481 71 E N 0.386 120.636 120.200 0.084 0.000 2.336 71 E HA 0.807 5.362 4.350 0.341 0.000 0.267 71 E C -1.646 175.120 176.600 0.277 0.000 0.906 71 E CA -1.196 55.341 56.400 0.228 0.000 0.781 71 E CB 2.307 32.134 29.700 0.211 0.000 1.261 71 E HN 0.578 nan 8.360 nan 0.000 0.436 72 A N 1.901 124.855 122.820 0.223 0.000 2.574 72 A HA 0.453 4.978 4.320 0.341 0.000 0.297 72 A C -1.676 175.979 177.584 0.119 0.000 1.062 72 A CA -0.957 51.143 52.037 0.106 0.000 0.686 72 A CB 1.533 20.432 19.000 -0.168 0.000 1.285 72 A HN 0.638 nan 8.150 nan 0.000 0.403 73 D N 1.186 121.685 120.400 0.165 0.000 2.350 73 D HA 0.510 5.355 4.640 0.341 0.000 0.249 73 D C -0.050 176.307 176.300 0.095 0.000 1.119 73 D CA 0.462 54.515 54.000 0.087 0.000 0.886 73 D CB 0.734 41.538 40.800 0.006 0.000 1.195 73 D HN 0.295 nan 8.370 nan 0.000 0.437 74 I N 2.333 122.866 120.570 -0.061 0.000 2.646 74 I HA 0.214 4.589 4.170 0.341 0.000 0.299 74 I C 0.442 176.442 176.117 -0.194 0.000 1.036 74 I CA -0.611 60.551 61.300 -0.230 0.000 1.074 74 I CB 1.544 39.105 38.000 -0.731 0.000 1.258 74 I HN 0.361 nan 8.210 nan 0.000 0.430 75 N N 2.426 121.019 118.700 -0.178 0.000 2.782 75 N HA -0.290 4.655 4.740 0.341 0.000 0.251 75 N C -0.491 174.997 175.510 -0.037 0.000 1.101 75 N CA 0.759 53.740 53.050 -0.114 0.000 0.764 75 N CB -1.715 36.702 38.487 -0.117 0.000 1.122 75 N HN 0.640 nan 8.380 nan 0.000 0.561 76 Y N 1.146 121.371 120.300 -0.124 0.000 2.319 76 Y HA 0.427 5.180 4.550 0.339 0.000 0.328 76 Y C 1.821 177.654 175.900 -0.112 0.000 1.133 76 Y CA 1.091 59.128 58.100 -0.104 0.000 1.265 76 Y CB 0.827 39.220 38.460 -0.113 0.000 1.218 76 Y HN 0.181 nan 8.280 nan 0.000 0.508 77 T N -0.695 113.277 114.554 -0.969 0.000 3.177 77 T HA 0.327 4.881 4.350 0.341 0.000 0.262 77 T C 0.038 174.182 174.700 -0.928 0.000 0.959 77 T CA 0.421 62.088 62.100 -0.722 0.000 0.996 77 T CB -0.331 68.320 68.868 -0.362 0.000 1.185 77 T HN 0.692 nan 8.240 nan 0.000 0.486 78 S N -0.574 114.510 115.700 -1.027 0.000 2.636 78 S HA 0.673 5.348 4.470 0.341 0.000 0.268 78 S C 0.289 174.754 174.600 -0.224 0.000 1.159 78 S CA -0.061 57.835 58.200 -0.506 0.000 0.815 78 S CB 1.106 64.171 63.200 -0.226 0.000 1.130 78 S HN 1.770 nan 8.310 nan 0.000 0.471 79 G N 0.391 109.196 108.800 0.009 0.000 2.593 79 G HA2 -0.045 4.120 3.960 0.341 0.000 0.237 79 G HA3 -0.045 4.120 3.960 0.341 0.000 0.237 79 G C -0.560 174.470 174.900 0.218 0.000 1.312 79 G CA -0.259 44.891 45.100 0.083 0.000 0.896 79 G HN 1.168 nan 8.290 nan 0.000 0.574 80 F N 1.621 121.714 119.950 0.238 0.000 2.545 80 F HA 0.414 5.145 4.527 0.340 0.000 0.348 80 F C 1.916 177.900 175.800 0.306 0.000 1.163 80 F CA 0.402 58.554 58.000 0.252 0.000 1.331 80 F CB 0.435 39.540 39.000 0.175 0.000 1.138 80 F HN 0.484 nan 8.300 nan 0.000 0.602 81 R N 1.644 122.403 120.500 0.431 0.000 2.694 81 R HA 0.078 4.622 4.340 0.341 0.000 0.268 81 R C 0.100 176.562 176.300 0.269 0.000 1.061 81 R CA -0.424 55.834 56.100 0.262 0.000 1.133 81 R CB 0.201 30.591 30.300 0.150 0.000 1.020 81 R HN 0.696 nan 8.270 nan 0.000 0.475 82 N N -0.819 117.994 118.700 0.187 0.000 2.514 82 N HA 0.035 4.979 4.740 0.341 0.000 0.299 82 N C 0.095 175.566 175.510 -0.064 0.000 1.292 82 N CA -0.591 52.521 53.050 0.103 0.000 0.963 82 N CB 0.341 38.879 38.487 0.084 0.000 1.124 82 N HN 0.453 nan 8.380 nan 0.000 0.580 83 S N -3.065 112.537 115.700 -0.164 0.000 2.568 83 S HA 0.209 4.884 4.470 0.341 0.000 0.232 83 S C -0.768 173.600 174.600 -0.387 0.000 0.975 83 S CA -0.631 57.256 58.200 -0.521 0.000 0.949 83 S CB -0.561 62.469 63.200 -0.284 0.000 0.829 83 S HN 0.450 nan 8.310 nan 0.000 0.479 84 D N 2.827 123.116 120.400 -0.185 0.000 2.249 84 D HA 0.473 5.318 4.640 0.341 0.000 0.246 84 D C 0.076 176.328 176.300 -0.079 0.000 1.114 84 D CA -0.096 53.873 54.000 -0.052 0.000 0.854 84 D CB 0.856 41.662 40.800 0.010 0.000 1.132 84 D HN 0.184 nan 8.370 nan 0.000 0.461 85 R N 1.750 122.253 120.500 0.004 0.000 2.725 85 R HA 0.537 5.081 4.340 0.341 0.000 0.277 85 R C -0.620 175.838 176.300 0.264 0.000 0.987 85 R CA -0.839 55.286 56.100 0.041 0.000 0.901 85 R CB 2.273 32.503 30.300 -0.116 0.000 1.207 85 R HN 0.425 nan 8.270 nan 0.000 0.463 86 I N 2.573 123.300 120.570 0.262 0.000 2.412 86 I HA 0.311 4.686 4.170 0.341 0.000 0.296 86 I C -0.875 175.458 176.117 0.360 0.000 0.987 86 I CA -0.911 60.603 61.300 0.356 0.000 1.180 86 I CB 1.029 39.210 38.000 0.302 0.000 1.340 86 I HN 0.214 nan 8.210 nan 0.000 0.455 87 L N 8.633 130.095 121.223 0.398 0.000 2.325 87 L HA 0.439 4.984 4.340 0.341 0.000 0.281 87 L C -1.090 176.163 176.870 0.639 0.000 1.004 87 L CA -0.636 54.437 54.840 0.388 0.000 0.823 87 L CB 1.175 43.305 42.059 0.119 0.000 1.236 87 L HN 0.522 nan 8.230 nan 0.000 0.415 88 Y N 0.845 121.404 120.300 0.432 0.000 2.477 88 Y HA 0.743 5.486 4.550 0.322 0.000 0.347 88 Y C -0.004 175.927 175.900 0.051 0.000 0.981 88 Y CA -1.448 56.847 58.100 0.325 0.000 1.033 88 Y CB 1.262 39.878 38.460 0.260 0.000 1.245 88 Y HN 0.543 nan 8.280 nan 0.000 0.455 89 S N 0.383 115.884 115.700 -0.331 0.000 2.745 89 S HA 0.388 5.062 4.470 0.341 0.000 0.292 89 S C 0.679 174.742 174.600 -0.894 0.000 1.133 89 S CA -0.175 57.449 58.200 -0.960 0.000 0.998 89 S CB 1.173 63.496 63.200 -1.462 0.000 1.087 89 S HN 0.959 nan 8.310 nan 0.000 0.551 90 S N -0.051 115.139 115.700 -0.850 0.000 2.481 90 S HA -0.069 4.606 4.470 0.341 0.000 0.231 90 S C 0.649 174.693 174.600 -0.928 0.000 0.996 90 S CA 0.759 58.459 58.200 -0.833 0.000 0.942 90 S CB -0.702 62.195 63.200 -0.505 0.000 0.768 90 S HN 0.879 nan 8.310 nan 0.000 0.520 91 D N -0.987 118.992 120.400 -0.702 0.000 2.402 91 D HA 0.072 4.917 4.640 0.341 0.000 0.216 91 D C -0.286 175.927 176.300 -0.145 0.000 1.128 91 D CA -0.687 53.083 54.000 -0.384 0.000 0.833 91 D CB -1.125 39.564 40.800 -0.185 0.000 0.971 91 D HN 0.595 nan 8.370 nan 0.000 0.503 92 W N 0.308 121.592 121.300 -0.027 0.000 3.294 92 W HA -0.210 4.510 4.660 0.100 0.000 0.333 92 W C -0.555 176.010 176.519 0.077 0.000 1.285 92 W CA -0.550 56.836 57.345 0.067 0.000 0.650 92 W CB -2.326 27.188 29.460 0.089 0.000 2.374 92 W HN 0.010 nan 8.180 nan 0.000 1.248 93 L N 2.221 123.544 121.223 0.166 0.000 2.380 93 L HA 0.422 4.967 4.340 0.341 0.000 0.273 93 L C 0.969 178.057 176.870 0.363 0.000 1.138 93 L CA -0.507 54.474 54.840 0.236 0.000 0.832 93 L CB 0.240 42.495 42.059 0.326 0.000 1.124 93 L HN -0.088 nan 8.230 nan 0.000 0.454 94 I N 2.881 123.597 120.570 0.243 0.000 2.436 94 I HA 0.373 4.747 4.170 0.341 0.000 0.289 94 I C -0.788 175.358 176.117 0.048 0.000 1.010 94 I CA -0.495 60.972 61.300 0.279 0.000 1.098 94 I CB 1.439 39.570 38.000 0.218 0.000 1.266 94 I HN 0.444 nan 8.210 nan 0.000 0.434 95 Y N 4.279 124.737 120.300 0.262 0.000 2.524 95 Y HA 0.515 5.274 4.550 0.349 0.000 0.344 95 Y C 0.169 176.177 175.900 0.180 0.000 1.012 95 Y CA -0.805 57.398 58.100 0.172 0.000 1.068 95 Y CB 2.320 40.830 38.460 0.083 0.000 1.249 95 Y HN 0.499 nan 8.280 nan 0.000 0.468 96 K N -0.004 120.547 120.400 0.252 0.000 2.318 96 K HA 0.796 5.321 4.320 0.341 0.000 0.249 96 K C -1.312 175.338 176.600 0.082 0.000 0.942 96 K CA -0.664 55.682 56.287 0.098 0.000 0.808 96 K CB 2.323 34.615 32.500 -0.347 0.000 1.189 96 K HN 0.594 nan 8.250 nan 0.000 0.428 97 T N 0.428 114.985 114.554 0.005 0.000 2.912 97 T HA 0.335 4.889 4.350 0.341 0.000 0.299 97 T C -0.197 174.420 174.700 -0.138 0.000 1.052 97 T CA -0.404 61.569 62.100 -0.213 0.000 0.996 97 T CB 1.418 69.976 68.868 -0.516 0.000 1.070 97 T HN 0.797 nan 8.240 nan 0.000 0.465 98 T N -0.187 114.273 114.554 -0.157 0.000 3.170 98 T HA 0.260 4.814 4.350 0.341 0.000 0.288 98 T C 0.086 174.711 174.700 -0.126 0.000 0.992 98 T CA -0.104 61.946 62.100 -0.083 0.000 0.909 98 T CB -0.068 68.784 68.868 -0.026 0.000 1.133 98 T HN 0.623 nan 8.240 nan 0.000 0.530 99 D N -0.253 120.034 120.400 -0.188 0.000 2.740 99 D HA 0.145 4.990 4.640 0.341 0.000 0.301 99 D C -0.104 176.158 176.300 -0.063 0.000 1.408 99 D CA -0.729 53.206 54.000 -0.109 0.000 0.808 99 D CB -1.208 39.536 40.800 -0.094 0.000 1.128 99 D HN 0.459 nan 8.370 nan 0.000 0.465 100 H N -0.005 118.913 119.070 -0.253 0.000 2.827 100 H HA -0.238 4.524 4.556 0.344 0.000 0.330 100 H C -0.485 174.755 175.328 -0.148 0.000 1.236 100 H CA 0.625 56.502 56.048 -0.285 0.000 1.165 100 H CB -1.934 27.806 29.762 -0.036 0.000 1.532 100 H HN 0.241 nan 8.280 nan 0.000 0.434 101 Y N -3.120 117.098 120.300 -0.137 0.000 4.604 101 Y HA -0.427 4.324 4.550 0.336 0.000 0.230 101 Y C 1.716 177.450 175.900 -0.277 0.000 1.066 101 Y CA 1.341 59.299 58.100 -0.236 0.000 1.990 101 Y CB -2.034 36.535 38.460 0.181 0.000 1.619 101 Y HN 0.640 nan 8.280 nan 0.000 0.649 102 Q N 0.038 119.732 119.800 -0.178 0.000 2.061 102 Q HA 0.022 4.566 4.340 0.341 0.000 0.195 102 Q C 1.168 177.035 176.000 -0.223 0.000 0.967 102 Q CA 1.567 57.312 55.803 -0.097 0.000 0.829 102 Q CB 0.265 28.976 28.738 -0.045 0.000 0.900 102 Q HN 0.605 nan 8.270 nan 0.000 0.450 103 T N -1.965 112.340 114.554 -0.414 0.000 2.916 103 T HA 0.655 5.210 4.350 0.341 0.000 0.292 103 T C -0.853 173.458 174.700 -0.648 0.000 1.055 103 T CA -0.799 61.087 62.100 -0.357 0.000 1.009 103 T CB 1.366 70.155 68.868 -0.133 0.000 1.118 103 T HN -0.031 nan 8.240 nan 0.000 0.497 104 F N 0.625 120.567 119.950 -0.015 0.000 2.578 104 F HA 0.693 5.423 4.527 0.339 0.000 0.311 104 F C 0.415 176.271 175.800 0.093 0.000 1.094 104 F CA -0.665 57.343 58.000 0.012 0.000 0.923 104 F CB 2.781 41.736 39.000 -0.076 0.000 1.230 104 F HN 0.964 nan 8.300 nan 0.000 0.450 105 T N -1.015 113.731 114.554 0.321 0.000 2.900 105 T HA 0.430 4.985 4.350 0.341 0.000 0.295 105 T C -0.969 173.834 174.700 0.172 0.000 1.044 105 T CA -1.150 61.091 62.100 0.235 0.000 0.995 105 T CB 2.046 70.949 68.868 0.059 0.000 1.072 105 T HN 0.643 nan 8.240 nan 0.000 0.473 106 K N 1.933 122.311 120.400 -0.037 0.000 2.350 106 K HA 0.367 4.891 4.320 0.341 0.000 0.279 106 K C 0.635 177.097 176.600 -0.230 0.000 1.027 106 K CA -0.485 55.514 56.287 -0.480 0.000 0.969 106 K CB 0.284 32.523 32.500 -0.435 0.000 0.954 106 K HN 0.774 nan 8.250 nan 0.000 0.474 107 I N 0.080 120.524 120.570 -0.209 0.000 4.456 107 I HA 0.266 4.640 4.170 0.341 0.000 0.329 107 I C 0.222 176.306 176.117 -0.056 0.000 1.313 107 I CA -0.634 60.608 61.300 -0.096 0.000 1.205 107 I CB 0.404 38.367 38.000 -0.061 0.000 1.179 107 I HN 0.289 nan 8.210 nan 0.000 0.419 108 R N 0.000 120.461 120.500 -0.065 0.000 2.786 108 R HA 0.000 4.545 4.340 0.341 0.000 0.208 108 R CA 0.000 56.092 56.100 -0.014 0.000 0.921 108 R CB 0.000 30.328 30.300 0.047 0.000 0.687 108 R HN 0.000 nan 8.270 nan 0.000 0.535