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_C 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 0.000 176.042 176.094 -0.088 0.000 1.182 1 V CA 0.000 62.239 62.300 -0.101 0.000 1.235 1 V CB 0.000 31.747 31.823 -0.127 0.000 1.184 2 I N 4.792 125.304 120.570 -0.097 0.000 2.382 2 I HA 0.647 4.818 4.170 0.003 0.000 0.286 2 I C 0.090 176.204 176.117 -0.006 0.000 1.002 2 I CA -0.132 61.134 61.300 -0.056 0.000 1.135 2 I CB 1.903 39.854 38.000 -0.081 0.000 1.288 2 I HN 0.907 nan 8.210 nan 0.000 0.448 3 N N 3.060 121.752 118.700 -0.014 0.000 2.381 3 N HA 0.050 4.792 4.740 0.003 0.000 0.257 3 N C -0.352 175.125 175.510 -0.055 0.000 1.409 3 N CA -0.434 52.620 53.050 0.007 0.000 0.836 3 N CB 0.175 38.621 38.487 -0.067 0.000 1.384 3 N HN 0.500 nan 8.380 nan 0.000 0.490 4 T N -3.514 111.011 114.554 -0.049 0.000 2.944 4 T HA 0.493 4.845 4.350 0.003 0.000 0.284 4 T C 0.891 175.558 174.700 -0.054 0.000 1.010 4 T CA -0.598 61.446 62.100 -0.094 0.000 1.025 4 T CB 0.641 69.499 68.868 -0.017 0.000 1.079 4 T HN -0.149 nan 8.240 nan 0.000 0.516 5 F N 0.755 120.731 119.950 0.043 0.000 2.095 5 F HA -0.054 4.475 4.527 0.003 0.000 0.298 5 F C 2.433 178.257 175.800 0.040 0.000 1.104 5 F CA 1.537 59.564 58.000 0.045 0.000 1.232 5 F CB -0.602 38.419 39.000 0.035 0.000 0.987 5 F HN 0.618 nan 8.300 nan 0.000 0.475 6 D N -0.321 120.207 120.400 0.213 0.000 2.097 6 D HA -0.112 4.530 4.640 0.003 0.000 0.197 6 D C 2.517 178.875 176.300 0.098 0.000 0.984 6 D CA 1.532 55.609 54.000 0.129 0.000 0.826 6 D CB -0.853 40.004 40.800 0.095 0.000 0.973 6 D HN 0.360 nan 8.370 nan 0.000 0.460 7 G N 1.126 109.977 108.800 0.085 0.000 2.446 7 G HA2 -0.221 3.741 3.960 0.003 0.000 0.217 7 G HA3 -0.221 3.741 3.960 0.003 0.000 0.217 7 G C 1.894 176.848 174.900 0.090 0.000 1.168 7 G CA 0.813 45.960 45.100 0.079 0.000 0.771 7 G HN 0.212 nan 8.290 nan 0.000 0.551 8 V N 1.472 121.427 119.914 0.069 0.000 2.427 8 V HA -0.055 4.067 4.120 0.003 0.000 0.248 8 V C 3.301 179.429 176.094 0.056 0.000 1.051 8 V CA 1.815 64.138 62.300 0.038 0.000 1.048 8 V CB -0.788 31.032 31.823 -0.005 0.000 0.666 8 V HN 0.488 nan 8.190 nan 0.000 0.456 9 A N 0.064 122.937 122.820 0.088 0.000 1.883 9 A HA -0.274 4.048 4.320 0.003 0.000 0.217 9 A C 2.037 179.645 177.584 0.041 0.000 1.186 9 A CA 2.191 54.279 52.037 0.085 0.000 0.624 9 A CB -0.649 18.417 19.000 0.110 0.000 0.822 9 A HN 0.519 nan 8.150 nan 0.000 0.444 10 D N -2.056 118.368 120.400 0.040 0.000 2.144 10 D HA -0.116 4.526 4.640 0.003 0.000 0.200 10 D C 1.685 177.954 176.300 -0.053 0.000 0.978 10 D CA 1.304 55.295 54.000 -0.016 0.000 0.833 10 D CB -0.364 40.438 40.800 0.004 0.000 0.961 10 D HN 0.590 nan 8.370 nan 0.000 0.470 11 Y N 1.320 121.574 120.300 -0.076 0.000 2.200 11 Y HA -0.127 4.424 4.550 0.002 0.000 0.290 11 Y C 2.232 178.035 175.900 -0.162 0.000 1.137 11 Y CA 1.183 59.266 58.100 -0.029 0.000 1.163 11 Y CB -0.338 38.157 38.460 0.058 0.000 0.988 11 Y HN -0.109 nan 8.280 nan 0.000 0.518 12 L N -0.117 121.116 121.223 0.017 0.000 2.012 12 L HA -0.295 4.047 4.340 0.003 0.000 0.210 12 L C 2.491 179.039 176.870 -0.537 0.000 1.073 12 L CA 1.792 56.509 54.840 -0.205 0.000 0.748 12 L CB -0.592 41.379 42.059 -0.147 0.000 0.891 12 L HN 0.283 nan 8.230 nan 0.000 0.431 13 Q N -1.163 118.415 119.800 -0.371 0.000 2.291 13 Q HA -0.127 4.215 4.340 0.003 0.000 0.205 13 Q C 1.981 177.643 176.000 -0.562 0.000 0.970 13 Q CA 1.691 57.245 55.803 -0.414 0.000 0.876 13 Q CB 0.036 28.672 28.738 -0.169 0.000 0.935 13 Q HN 0.536 nan 8.270 nan 0.000 0.455 14 T N -0.923 113.198 114.554 -0.721 0.000 2.983 14 T HA -0.007 4.344 4.350 0.003 0.000 0.250 14 T C 0.759 174.615 174.700 -1.406 0.000 1.037 14 T CA 0.731 62.233 62.100 -0.997 0.000 1.142 14 T CB 0.018 68.192 68.868 -1.156 0.000 0.876 14 T HN 0.242 nan 8.240 nan 0.000 0.455 15 Y N -0.047 119.663 120.300 -0.983 0.000 2.445 15 Y HA 0.315 4.867 4.550 0.003 0.000 0.247 15 Y C 0.392 175.860 175.900 -0.719 0.000 1.129 15 Y CA -1.040 56.529 58.100 -0.886 0.000 1.251 15 Y CB -0.390 37.535 38.460 -0.891 0.000 1.176 15 Y HN 0.390 nan 8.280 nan 0.000 0.522 16 H N 0.249 119.052 119.070 -0.445 0.000 2.886 16 H HA -0.171 4.386 4.556 0.003 0.000 0.294 16 H C -0.146 175.154 175.328 -0.047 0.000 1.246 16 H CA 0.699 56.402 56.048 -0.575 0.000 1.142 16 H CB -1.545 28.054 29.762 -0.272 0.000 1.358 16 H HN 0.423 nan 8.280 nan 0.000 0.406 17 K N -0.837 119.612 120.400 0.082 0.000 2.685 17 K HA 0.468 4.790 4.320 0.003 0.000 0.290 17 K C -1.194 175.550 176.600 0.240 0.000 1.018 17 K CA -1.106 55.319 56.287 0.230 0.000 0.860 17 K CB 1.454 34.090 32.500 0.228 0.000 1.498 17 K HN 0.023 nan 8.250 nan 0.000 0.390 18 L N 1.501 122.801 121.223 0.128 0.000 2.464 18 L HA 0.320 4.662 4.340 0.003 0.000 0.264 18 L C -1.926 174.934 176.870 -0.016 0.000 1.199 18 L CA -1.762 53.060 54.840 -0.030 0.000 0.818 18 L CB 0.331 42.295 42.059 -0.159 0.000 1.102 18 L HN 0.568 nan 8.230 nan 0.000 0.473 19 P HA 0.020 nan 4.420 nan 0.000 0.272 19 P C -0.206 177.065 177.300 -0.049 0.000 1.254 19 P CA -0.310 62.480 63.100 -0.517 0.000 0.795 19 P CB 0.466 31.799 31.700 -0.612 0.000 1.022 20 D N -0.131 120.221 120.400 -0.081 0.000 2.263 20 D HA -0.122 4.520 4.640 0.003 0.000 0.208 20 D C 1.164 177.442 176.300 -0.037 0.000 0.971 20 D CA 1.044 55.029 54.000 -0.024 0.000 0.867 20 D CB -0.485 40.291 40.800 -0.039 0.000 0.929 20 D HN 0.490 nan 8.370 nan 0.000 0.492 21 N N -0.133 118.506 118.700 -0.100 0.000 2.449 21 N HA -0.139 4.602 4.740 0.003 0.000 0.191 21 N C -0.187 175.119 175.510 -0.340 0.000 1.161 21 N CA 0.024 52.942 53.050 -0.219 0.000 0.863 21 N CB -0.201 38.103 38.487 -0.305 0.000 0.980 21 N HN 0.170 nan 8.380 nan 0.000 0.458 22 Y N 1.288 121.552 120.300 -0.060 0.000 2.361 22 Y HA 0.536 5.087 4.550 0.003 0.000 0.332 22 Y C 0.617 176.501 175.900 -0.027 0.000 1.101 22 Y CA -1.045 57.029 58.100 -0.042 0.000 1.137 22 Y CB 1.388 39.835 38.460 -0.021 0.000 1.207 22 Y HN -0.032 nan 8.280 nan 0.000 0.463 23 I N -0.894 119.739 120.570 0.105 0.000 2.722 23 I HA 0.615 4.787 4.170 0.003 0.000 0.295 23 I C -0.261 175.888 176.117 0.053 0.000 1.161 23 I CA -1.111 60.222 61.300 0.055 0.000 1.032 23 I CB 2.147 40.141 38.000 -0.009 0.000 1.244 23 I HN 0.549 nan 8.210 nan 0.000 0.421 24 T N 0.693 115.287 114.554 0.068 0.000 2.766 24 T HA 0.317 4.669 4.350 0.003 0.000 0.295 24 T C 0.768 175.498 174.700 0.049 0.000 1.024 24 T CA -0.449 61.694 62.100 0.071 0.000 1.018 24 T CB 1.270 70.191 68.868 0.088 0.000 1.002 24 T HN 0.790 nan 8.240 nan 0.000 0.532 25 K N 0.443 120.893 120.400 0.082 0.000 2.097 25 K HA -0.099 4.223 4.320 0.003 0.000 0.206 25 K C 2.767 179.501 176.600 0.224 0.000 1.049 25 K CA 1.518 57.902 56.287 0.162 0.000 0.933 25 K CB -0.284 32.365 32.500 0.248 0.000 0.717 25 K HN 0.774 nan 8.250 nan 0.000 0.442 26 S N 0.716 116.509 115.700 0.154 0.000 2.406 26 S HA -0.107 4.365 4.470 0.003 0.000 0.228 26 S C 1.831 176.504 174.600 0.121 0.000 1.020 26 S CA 0.813 59.094 58.200 0.135 0.000 0.965 26 S CB -0.051 63.208 63.200 0.097 0.000 0.798 26 S HN 0.252 nan 8.310 nan 0.000 0.488 27 E N 1.637 121.899 120.200 0.102 0.000 2.047 27 E HA 0.022 4.374 4.350 0.003 0.000 0.191 27 E C 2.423 179.083 176.600 0.100 0.000 0.987 27 E CA 1.033 57.483 56.400 0.083 0.000 0.799 27 E CB -0.413 29.324 29.700 0.062 0.000 0.752 27 E HN 0.681 nan 8.360 nan 0.000 0.449 28 A N 0.832 123.718 122.820 0.111 0.000 1.902 28 A HA -0.280 4.042 4.320 0.003 0.000 0.217 28 A C 2.041 179.807 177.584 0.303 0.000 1.181 28 A CA 1.585 53.708 52.037 0.142 0.000 0.623 28 A CB -0.550 18.430 19.000 -0.034 0.000 0.818 28 A HN 0.193 nan 8.150 nan 0.000 0.443 29 Q N -0.817 119.192 119.800 0.349 0.000 2.135 29 Q HA -0.150 4.192 4.340 0.003 0.000 0.204 29 Q C 2.294 178.379 176.000 0.140 0.000 0.981 29 Q CA 1.571 57.520 55.803 0.244 0.000 0.856 29 Q CB -0.370 28.473 28.738 0.175 0.000 0.902 29 Q HN 0.712 nan 8.270 nan 0.000 0.425 30 A N 0.497 123.390 122.820 0.121 0.000 2.014 30 A HA -0.095 4.226 4.320 0.003 0.000 0.218 30 A C 1.640 179.269 177.584 0.074 0.000 1.163 30 A CA 0.982 53.067 52.037 0.080 0.000 0.652 30 A CB -0.224 18.817 19.000 0.068 0.000 0.808 30 A HN 0.402 nan 8.150 nan 0.000 0.449 31 L N -4.246 117.032 121.223 0.093 0.000 2.791 31 L HA 0.675 5.016 4.340 0.003 0.000 0.239 31 L C 0.866 177.789 176.870 0.088 0.000 1.203 31 L CA 0.583 55.468 54.840 0.075 0.000 1.002 31 L CB -0.195 41.901 42.059 0.062 0.000 1.295 31 L HN 0.493 nan 8.230 nan 0.000 0.504 32 G N -1.949 106.913 108.800 0.103 0.000 2.184 32 G HA2 -0.315 3.646 3.960 0.003 0.000 0.206 32 G HA3 -0.315 3.646 3.960 0.003 0.000 0.206 32 G C -0.175 174.809 174.900 0.140 0.000 0.995 32 G CA -0.132 45.024 45.100 0.093 0.000 0.651 32 G HN 0.493 nan 8.290 nan 0.000 0.511 33 W N 1.871 123.171 121.300 -0.000 0.000 2.322 33 W HA 0.494 5.155 4.660 0.001 0.000 0.328 33 W C -0.200 176.318 176.519 -0.001 0.000 1.395 33 W CA -0.294 57.047 57.345 -0.006 0.000 1.267 33 W CB 0.725 30.181 29.460 -0.007 0.000 1.259 33 W HN 0.310 nan 8.180 nan 0.000 0.560 34 V N 9.496 129.143 119.914 -0.444 0.000 2.357 34 V HA 0.306 4.428 4.120 0.003 0.000 0.281 34 V C 1.098 176.756 176.094 -0.727 0.000 1.015 34 V CA -0.175 61.798 62.300 -0.546 0.000 0.827 34 V CB 0.259 31.946 31.823 -0.227 0.000 1.018 34 V HN 0.870 nan 8.190 nan 0.000 0.432 35 A N 3.693 125.841 122.820 -1.119 0.000 1.884 35 A HA -0.168 4.154 4.320 0.003 0.000 0.219 35 A C 2.225 179.747 177.584 -0.103 0.000 1.197 35 A CA 2.694 54.316 52.037 -0.691 0.000 0.637 35 A CB -0.438 18.197 19.000 -0.609 0.000 0.827 35 A HN 0.690 nan 8.150 nan 0.000 0.450 36 S N -0.840 114.812 115.700 -0.080 0.000 2.507 36 S HA -0.037 4.435 4.470 0.003 0.000 0.235 36 S C 1.567 176.279 174.600 0.187 0.000 0.988 36 S CA 1.297 59.566 58.200 0.115 0.000 0.944 36 S CB -0.115 63.102 63.200 0.028 0.000 0.762 36 S HN 0.619 nan 8.310 nan 0.000 0.526 37 K N 0.133 120.531 120.400 -0.003 0.000 2.367 37 K HA 0.210 4.532 4.320 0.003 0.000 0.194 37 K C 1.071 177.460 176.600 -0.351 0.000 1.027 37 K CA 0.332 56.578 56.287 -0.069 0.000 1.075 37 K CB 0.393 32.850 32.500 -0.072 0.000 0.845 37 K HN 0.292 nan 8.250 nan 0.000 0.529 38 G N 3.317 111.770 108.800 -0.580 0.000 2.273 38 G HA2 -0.267 3.695 3.960 0.003 0.000 0.280 38 G HA3 -0.267 3.695 3.960 0.003 0.000 0.280 38 G C 0.131 174.852 174.900 -0.297 0.000 1.047 38 G CA 0.701 45.228 45.100 -0.955 0.000 0.869 38 G HN 0.507 nan 8.290 nan 0.000 0.502 39 N N -0.530 118.152 118.700 -0.030 0.000 2.214 39 N HA 0.205 4.947 4.740 0.003 0.000 0.214 39 N C 1.684 177.307 175.510 0.187 0.000 1.132 39 N CA 0.247 53.331 53.050 0.057 0.000 0.856 39 N CB 0.118 38.625 38.487 0.033 0.000 1.020 39 N HN 0.393 nan 8.380 nan 0.000 0.509 40 L N 1.301 122.696 121.223 0.287 0.000 1.990 40 L HA -0.021 4.321 4.340 0.003 0.000 0.213 40 L C 2.190 179.131 176.870 0.119 0.000 1.072 40 L CA 2.071 57.003 54.840 0.153 0.000 0.755 40 L CB -0.928 41.024 42.059 -0.179 0.000 0.889 40 L HN 0.292 nan 8.230 nan 0.000 0.432 41 A N -1.525 121.391 122.820 0.159 0.000 2.216 41 A HA -0.139 4.183 4.320 0.003 0.000 0.214 41 A C 1.819 179.422 177.584 0.033 0.000 1.160 41 A CA 1.476 53.556 52.037 0.073 0.000 0.725 41 A CB -0.636 18.363 19.000 -0.001 0.000 0.784 41 A HN 0.589 nan 8.150 nan 0.000 0.472 42 D N -0.410 120.018 120.400 0.046 0.000 2.183 42 D HA -0.055 4.586 4.640 0.003 0.000 0.205 42 D C 1.990 178.310 176.300 0.034 0.000 0.962 42 D CA 1.761 55.778 54.000 0.029 0.000 0.849 42 D CB -0.033 40.782 40.800 0.025 0.000 0.978 42 D HN 0.475 nan 8.370 nan 0.000 0.488 43 V N -2.098 117.850 119.914 0.057 0.000 3.650 43 V HA 0.575 4.697 4.120 0.003 0.000 0.271 43 V C 0.697 176.814 176.094 0.037 0.000 1.281 43 V CA 0.416 62.748 62.300 0.053 0.000 1.120 43 V CB 0.083 31.957 31.823 0.085 0.000 0.856 43 V HN 0.078 nan 8.190 nan 0.000 0.443 44 A N 0.420 123.256 122.820 0.026 0.000 3.330 44 A HA 0.658 4.980 4.320 0.003 0.000 0.256 44 A C -3.014 174.564 177.584 -0.009 0.000 1.185 44 A CA -0.835 51.203 52.037 0.002 0.000 0.940 44 A CB 0.074 19.067 19.000 -0.012 0.000 1.397 44 A HN 0.333 nan 8.150 nan 0.000 0.678 45 P HA 0.331 nan 4.420 nan 0.000 0.265 45 P C 1.331 178.605 177.300 -0.044 0.000 1.187 45 P CA 2.283 65.368 63.100 -0.026 0.000 0.766 45 P CB 0.874 32.557 31.700 -0.028 0.000 0.820 46 G N 1.059 109.823 108.800 -0.061 0.000 2.284 46 G HA2 -0.213 3.749 3.960 0.003 0.000 0.247 46 G HA3 -0.213 3.749 3.960 0.003 0.000 0.247 46 G C 0.084 174.919 174.900 -0.109 0.000 1.012 46 G CA -0.024 45.025 45.100 -0.084 0.000 0.618 46 G HN 0.502 nan 8.290 nan 0.000 0.521 47 K N 1.257 121.601 120.400 -0.094 0.000 2.174 47 K HA 0.784 5.106 4.320 0.003 0.000 0.275 47 K C 0.013 176.522 176.600 -0.153 0.000 1.015 47 K CA -0.223 55.977 56.287 -0.146 0.000 0.933 47 K CB 1.539 33.970 32.500 -0.115 0.000 1.025 47 K HN 0.200 nan 8.250 nan 0.000 0.463 48 S N 1.635 117.136 115.700 -0.331 0.000 2.568 48 S HA 0.502 4.974 4.470 0.003 0.000 0.293 48 S C -0.209 174.237 174.600 -0.256 0.000 1.089 48 S CA -0.824 57.176 58.200 -0.333 0.000 0.945 48 S CB 1.181 64.120 63.200 -0.435 0.000 1.077 48 S HN 0.294 nan 8.310 nan 0.000 0.485 49 I N 2.659 123.073 120.570 -0.259 0.000 2.556 49 I HA 0.475 4.647 4.170 0.003 0.000 0.284 49 I C 0.942 177.156 176.117 0.161 0.000 1.114 49 I CA 0.666 61.874 61.300 -0.153 0.000 1.418 49 I CB -0.188 37.620 38.000 -0.319 0.000 1.394 49 I HN 0.803 nan 8.210 nan 0.000 0.552 50 G N 2.757 111.697 108.800 0.232 0.000 2.579 50 G HA2 0.519 4.481 3.960 0.003 0.000 0.292 50 G HA3 0.519 4.481 3.960 0.003 0.000 0.292 50 G C -0.038 174.968 174.900 0.177 0.000 1.484 50 G CA 0.126 45.370 45.100 0.239 0.000 0.813 50 G HN 0.942 nan 8.290 nan 0.000 0.515 51 G N -0.323 108.585 108.800 0.180 0.000 2.201 51 G HA2 -0.183 3.779 3.960 0.003 0.000 0.212 51 G HA3 -0.183 3.779 3.960 0.003 0.000 0.212 51 G C -0.068 174.920 174.900 0.145 0.000 0.994 51 G CA 0.328 45.549 45.100 0.201 0.000 0.644 51 G HN 0.788 nan 8.290 nan 0.000 0.508 52 D N 0.980 121.460 120.400 0.132 0.000 2.339 52 D HA 0.354 4.996 4.640 0.003 0.000 0.245 52 D C 1.030 177.387 176.300 0.095 0.000 1.115 52 D CA -0.213 53.853 54.000 0.110 0.000 0.917 52 D CB 1.050 41.924 40.800 0.124 0.000 1.192 52 D HN 0.068 nan 8.370 nan 0.000 0.428 53 I N 1.737 122.350 120.570 0.071 0.000 2.618 53 I HA -0.043 4.129 4.170 0.003 0.000 0.284 53 I C 0.181 176.368 176.117 0.116 0.000 1.146 53 I CA 0.197 61.534 61.300 0.061 0.000 1.425 53 I CB -0.173 37.841 38.000 0.023 0.000 1.383 53 I HN 0.207 nan 8.210 nan 0.000 0.562 54 F N 6.040 125.982 119.950 -0.012 0.000 2.411 54 F HA 0.188 4.717 4.527 0.004 0.000 0.352 54 F C 1.351 177.130 175.800 -0.035 0.000 1.123 54 F CA -0.543 57.436 58.000 -0.036 0.000 1.044 54 F CB 1.444 40.425 39.000 -0.031 0.000 1.135 54 F HN 0.543 nan 8.300 nan 0.000 0.461 55 S N 3.340 118.669 115.700 -0.618 0.000 2.522 55 S HA -0.071 4.400 4.470 0.003 0.000 0.227 55 S C 0.934 175.279 174.600 -0.424 0.000 0.986 55 S CA 0.785 58.745 58.200 -0.400 0.000 0.929 55 S CB -0.628 62.372 63.200 -0.332 0.000 0.769 55 S HN 0.858 nan 8.310 nan 0.000 0.529 56 N N 1.188 119.433 118.700 -0.758 0.000 2.740 56 N HA -0.181 4.561 4.740 0.003 0.000 0.248 56 N C 0.498 175.862 175.510 -0.242 0.000 1.062 56 N CA 0.742 53.596 53.050 -0.327 0.000 0.704 56 N CB -1.582 36.801 38.487 -0.173 0.000 0.968 56 N HN 0.624 nan 8.380 nan 0.000 0.547 57 R N -0.016 120.307 120.500 -0.295 0.000 2.189 57 R HA 0.004 4.346 4.340 0.003 0.000 0.223 57 R C 1.049 177.291 176.300 -0.096 0.000 1.092 57 R CA 1.392 57.389 56.100 -0.171 0.000 0.989 57 R CB 0.061 30.255 30.300 -0.177 0.000 0.876 57 R HN 0.519 nan 8.270 nan 0.000 0.457 58 E N -1.049 119.113 120.200 -0.064 0.000 2.479 58 E HA 0.077 4.429 4.350 0.003 0.000 0.193 58 E C 0.616 177.209 176.600 -0.013 0.000 1.049 58 E CA 0.343 56.736 56.400 -0.011 0.000 0.870 58 E CB 0.742 30.469 29.700 0.045 0.000 0.944 58 E HN 0.456 nan 8.360 nan 0.000 0.492 59 G N 2.255 111.026 108.800 -0.048 0.000 2.160 59 G HA2 -0.348 3.614 3.960 0.003 0.000 0.251 59 G HA3 -0.348 3.614 3.960 0.003 0.000 0.251 59 G C 0.792 175.639 174.900 -0.088 0.000 1.008 59 G CA 0.655 45.715 45.100 -0.066 0.000 0.724 59 G HN 0.241 nan 8.290 nan 0.000 0.514 60 K N -0.985 119.362 120.400 -0.088 0.000 2.296 60 K HA 0.225 4.547 4.320 0.003 0.000 0.200 60 K C 1.155 177.557 176.600 -0.330 0.000 1.048 60 K CA 0.444 56.682 56.287 -0.081 0.000 0.966 60 K CB 0.190 32.786 32.500 0.158 0.000 0.754 60 K HN 0.445 nan 8.250 nan 0.000 0.466 61 L N 2.291 123.171 121.223 -0.572 0.000 2.325 61 L HA 0.309 4.651 4.340 0.003 0.000 0.278 61 L C -2.332 174.276 176.870 -0.437 0.000 1.023 61 L CA -2.594 51.722 54.840 -0.873 0.000 0.811 61 L CB 1.127 42.215 42.059 -1.620 0.000 1.249 61 L HN -0.158 nan 8.230 nan 0.000 0.431 62 P HA 0.095 nan 4.420 nan 0.000 0.267 62 P C -0.234 177.201 177.300 0.225 0.000 1.205 62 P CA -0.060 63.058 63.100 0.030 0.000 0.765 62 P CB 0.708 32.471 31.700 0.105 0.000 0.828 63 G N 2.052 110.934 108.800 0.136 0.000 2.491 63 G HA2 0.674 4.636 3.960 0.003 0.000 0.327 63 G HA3 0.674 4.636 3.960 0.003 0.000 0.327 63 G C -1.017 173.925 174.900 0.071 0.000 1.189 63 G CA -0.461 44.727 45.100 0.147 0.000 0.956 63 G HN 0.618 nan 8.290 nan 0.000 0.491 64 K N -0.479 119.939 120.400 0.029 0.000 2.653 64 K HA 0.179 4.500 4.320 0.003 0.000 0.274 64 K C -0.758 175.821 176.600 -0.035 0.000 0.974 64 K CA -0.611 55.670 56.287 -0.010 0.000 0.868 64 K CB 1.144 33.629 32.500 -0.025 0.000 1.408 64 K HN 0.514 nan 8.250 nan 0.000 0.397 65 S N 0.860 116.541 115.700 -0.032 0.000 2.673 65 S HA 0.211 4.683 4.470 0.003 0.000 0.308 65 S C 1.132 175.695 174.600 -0.062 0.000 1.246 65 S CA 1.603 59.779 58.200 -0.040 0.000 1.077 65 S CB 0.178 63.359 63.200 -0.032 0.000 0.814 65 S HN 0.963 nan 8.310 nan 0.000 0.503 66 G N 2.884 111.643 108.800 -0.070 0.000 2.179 66 G HA2 -0.293 3.669 3.960 0.003 0.000 0.260 66 G HA3 -0.293 3.669 3.960 0.003 0.000 0.260 66 G C 0.103 174.920 174.900 -0.139 0.000 0.977 66 G CA 0.353 45.399 45.100 -0.091 0.000 0.641 66 G HN 0.743 nan 8.290 nan 0.000 0.533 67 R N 1.059 121.464 120.500 -0.159 0.000 2.265 67 R HA 0.535 4.877 4.340 0.003 0.000 0.314 67 R C -0.502 175.639 176.300 -0.266 0.000 1.053 67 R CA 0.164 56.102 56.100 -0.268 0.000 0.931 67 R CB 0.481 30.601 30.300 -0.299 0.000 1.024 67 R HN 0.120 nan 8.270 nan 0.000 0.457 68 T N 4.093 118.445 114.554 -0.338 0.000 2.824 68 T HA 0.302 4.654 4.350 0.003 0.000 0.280 68 T C -1.007 173.445 174.700 -0.414 0.000 0.995 68 T CA -0.351 61.592 62.100 -0.262 0.000 1.009 68 T CB 0.720 69.472 68.868 -0.193 0.000 0.955 68 T HN 0.496 nan 8.240 nan 0.000 0.452 69 W N 2.004 123.218 121.300 -0.143 0.000 2.520 69 W HA 0.638 5.299 4.660 0.002 0.000 0.323 69 W C 0.630 177.036 176.519 -0.188 0.000 1.062 69 W CA -0.870 56.381 57.345 -0.158 0.000 1.215 69 W CB 1.215 30.653 29.460 -0.038 0.000 1.340 69 W HN 0.340 nan 8.180 nan 0.000 0.516 70 R N 1.520 121.922 120.500 -0.164 0.000 2.867 70 R HA 0.479 4.821 4.340 0.003 0.000 0.268 70 R C -0.732 175.400 176.300 -0.280 0.000 1.014 70 R CA -1.121 54.796 56.100 -0.304 0.000 0.946 70 R CB 2.582 32.536 30.300 -0.575 0.000 1.208 70 R HN 0.603 nan 8.270 nan 0.000 0.477 71 E N 0.380 120.584 120.200 0.006 0.000 2.359 71 E HA 0.820 5.172 4.350 0.003 0.000 0.266 71 E C -1.603 175.155 176.600 0.263 0.000 0.920 71 E CA -1.262 55.243 56.400 0.176 0.000 0.788 71 E CB 2.237 32.066 29.700 0.215 0.000 1.279 71 E HN 0.546 nan 8.360 nan 0.000 0.438 72 A N 1.570 124.542 122.820 0.253 0.000 2.520 72 A HA 0.472 4.794 4.320 0.003 0.000 0.298 72 A C -1.630 176.054 177.584 0.167 0.000 1.051 72 A CA -0.950 51.176 52.037 0.147 0.000 0.690 72 A CB 1.482 20.396 19.000 -0.144 0.000 1.281 72 A HN 0.619 nan 8.150 nan 0.000 0.402 73 D N 1.323 121.851 120.400 0.214 0.000 2.350 73 D HA 0.497 5.139 4.640 0.003 0.000 0.249 73 D C 0.004 176.383 176.300 0.133 0.000 1.119 73 D CA 0.463 54.539 54.000 0.126 0.000 0.886 73 D CB 0.726 41.547 40.800 0.036 0.000 1.195 73 D HN 0.304 nan 8.370 nan 0.000 0.437 74 I N 2.219 122.771 120.570 -0.030 0.000 2.603 74 I HA 0.218 4.390 4.170 0.003 0.000 0.300 74 I C 0.494 176.500 176.117 -0.186 0.000 1.017 74 I CA -0.614 60.567 61.300 -0.199 0.000 1.098 74 I CB 1.570 39.181 38.000 -0.648 0.000 1.279 74 I HN 0.353 nan 8.210 nan 0.000 0.437 75 N N 2.186 120.780 118.700 -0.176 0.000 2.800 75 N HA -0.287 4.455 4.740 0.003 0.000 0.250 75 N C -0.497 174.996 175.510 -0.028 0.000 1.078 75 N CA 0.779 53.758 53.050 -0.119 0.000 0.804 75 N CB -1.707 36.696 38.487 -0.140 0.000 1.135 75 N HN 0.656 nan 8.380 nan 0.000 0.565 76 Y N 1.177 121.407 120.300 -0.117 0.000 2.319 76 Y HA 0.424 4.976 4.550 0.004 0.000 0.328 76 Y C 1.830 177.669 175.900 -0.101 0.000 1.133 76 Y CA 1.029 59.072 58.100 -0.095 0.000 1.265 76 Y CB 0.806 39.206 38.460 -0.099 0.000 1.218 76 Y HN 0.185 nan 8.280 nan 0.000 0.508 77 T N -0.492 113.575 114.554 -0.812 0.000 3.280 77 T HA 0.349 4.701 4.350 0.003 0.000 0.256 77 T C 0.054 174.201 174.700 -0.922 0.000 0.995 77 T CA 0.468 62.174 62.100 -0.657 0.000 1.144 77 T CB -0.369 68.299 68.868 -0.334 0.000 1.140 77 T HN 0.633 nan 8.240 nan 0.000 0.423 78 S N -0.610 114.558 115.700 -0.887 0.000 2.615 78 S HA 0.741 5.213 4.470 0.003 0.000 0.269 78 S C 0.314 174.790 174.600 -0.208 0.000 1.161 78 S CA -0.177 57.691 58.200 -0.553 0.000 0.817 78 S CB 1.300 64.358 63.200 -0.237 0.000 1.131 78 S HN 1.758 nan 8.310 nan 0.000 0.467 79 G N 0.485 109.310 108.800 0.042 0.000 2.484 79 G HA2 -0.030 3.932 3.960 0.003 0.000 0.225 79 G HA3 -0.030 3.932 3.960 0.003 0.000 0.225 79 G C -0.701 174.299 174.900 0.167 0.000 1.250 79 G CA -0.384 44.759 45.100 0.072 0.000 0.926 79 G HN 1.027 nan 8.290 nan 0.000 0.581 80 F N 2.141 122.241 119.950 0.250 0.000 2.450 80 F HA 0.500 5.029 4.527 0.003 0.000 0.339 80 F C 1.851 177.821 175.800 0.283 0.000 1.146 80 F CA 0.097 58.245 58.000 0.247 0.000 1.267 80 F CB 0.511 39.616 39.000 0.176 0.000 1.178 80 F HN 0.458 nan 8.300 nan 0.000 0.585 81 R N 1.848 122.571 120.500 0.371 0.000 2.698 81 R HA 0.001 4.343 4.340 0.003 0.000 0.266 81 R C 0.225 176.681 176.300 0.259 0.000 1.026 81 R CA -0.233 55.978 56.100 0.185 0.000 1.102 81 R CB 0.108 30.472 30.300 0.108 0.000 0.978 81 R HN 0.713 nan 8.270 nan 0.000 0.436 82 N N -0.449 118.360 118.700 0.182 0.000 2.547 82 N HA 0.023 4.765 4.740 0.003 0.000 0.301 82 N C 0.196 175.636 175.510 -0.117 0.000 1.328 82 N CA -0.363 52.744 53.050 0.096 0.000 0.932 82 N CB 0.166 38.704 38.487 0.085 0.000 1.104 82 N HN 0.446 nan 8.380 nan 0.000 0.548 83 S N -3.200 112.326 115.700 -0.290 0.000 2.554 83 S HA 0.229 4.701 4.470 0.003 0.000 0.226 83 S C -0.825 173.504 174.600 -0.452 0.000 0.980 83 S CA -0.633 57.106 58.200 -0.769 0.000 0.939 83 S CB -0.480 62.312 63.200 -0.681 0.000 0.832 83 S HN 0.438 nan 8.310 nan 0.000 0.486 84 D N 2.950 123.224 120.400 -0.211 0.000 2.280 84 D HA 0.458 5.100 4.640 0.003 0.000 0.243 84 D C 0.027 176.291 176.300 -0.060 0.000 1.129 84 D CA -0.086 53.881 54.000 -0.055 0.000 0.848 84 D CB 0.822 41.604 40.800 -0.031 0.000 1.107 84 D HN 0.195 nan 8.370 nan 0.000 0.471 85 R N 1.853 122.374 120.500 0.035 0.000 2.673 85 R HA 0.520 4.862 4.340 0.003 0.000 0.281 85 R C -0.516 175.960 176.300 0.292 0.000 0.991 85 R CA -0.850 55.300 56.100 0.083 0.000 0.896 85 R CB 2.351 32.630 30.300 -0.034 0.000 1.201 85 R HN 0.431 nan 8.270 nan 0.000 0.457 86 I N 2.683 123.431 120.570 0.297 0.000 2.428 86 I HA 0.305 4.477 4.170 0.003 0.000 0.296 86 I C -0.849 175.490 176.117 0.370 0.000 0.985 86 I CA -0.859 60.669 61.300 0.379 0.000 1.260 86 I CB 0.907 39.116 38.000 0.349 0.000 1.389 86 I HN 0.242 nan 8.210 nan 0.000 0.484 87 L N 8.370 129.830 121.223 0.395 0.000 2.333 87 L HA 0.462 4.804 4.340 0.003 0.000 0.280 87 L C -1.200 176.036 176.870 0.610 0.000 1.004 87 L CA -0.646 54.405 54.840 0.352 0.000 0.820 87 L CB 1.347 43.444 42.059 0.062 0.000 1.247 87 L HN 0.561 nan 8.230 nan 0.000 0.416 88 Y N 0.462 121.035 120.300 0.455 0.000 2.457 88 Y HA 0.687 5.239 4.550 0.003 0.000 0.343 88 Y C -0.030 175.904 175.900 0.057 0.000 0.994 88 Y CA -1.337 56.980 58.100 0.361 0.000 1.031 88 Y CB 1.158 39.804 38.460 0.309 0.000 1.246 88 Y HN 0.551 nan 8.280 nan 0.000 0.449 89 S N 0.597 116.074 115.700 -0.372 0.000 2.693 89 S HA 0.293 4.765 4.470 0.003 0.000 0.276 89 S C 1.003 175.143 174.600 -0.767 0.000 1.192 89 S CA -0.142 57.474 58.200 -0.974 0.000 0.994 89 S CB 1.239 63.495 63.200 -1.574 0.000 1.012 89 S HN 1.107 nan 8.310 nan 0.000 0.550 90 S N 0.059 115.282 115.700 -0.794 0.000 2.440 90 S HA -0.157 4.315 4.470 0.003 0.000 0.238 90 S C 0.831 174.824 174.600 -1.012 0.000 1.010 90 S CA 1.109 58.803 58.200 -0.843 0.000 0.972 90 S CB -0.812 62.074 63.200 -0.523 0.000 0.774 90 S HN 0.893 nan 8.310 nan 0.000 0.501 91 D N -0.931 119.026 120.400 -0.739 0.000 2.388 91 D HA 0.047 4.689 4.640 0.003 0.000 0.221 91 D C -0.257 175.901 176.300 -0.237 0.000 1.133 91 D CA -0.654 53.058 54.000 -0.480 0.000 0.831 91 D CB -1.341 39.306 40.800 -0.255 0.000 0.962 91 D HN 0.658 nan 8.370 nan 0.000 0.502 92 W N 0.477 121.750 121.300 -0.045 0.000 4.301 92 W HA -0.224 4.438 4.660 0.004 0.000 0.360 92 W C -0.445 176.112 176.519 0.063 0.000 1.371 92 W CA -0.565 56.805 57.345 0.043 0.000 0.781 92 W CB -2.385 27.107 29.460 0.053 0.000 2.488 92 W HN 0.030 nan 8.180 nan 0.000 1.350 93 L N 2.229 123.557 121.223 0.175 0.000 2.410 93 L HA 0.269 4.611 4.340 0.003 0.000 0.273 93 L C 0.951 178.077 176.870 0.426 0.000 1.152 93 L CA -0.278 54.726 54.840 0.274 0.000 0.855 93 L CB 0.105 42.361 42.059 0.328 0.000 1.129 93 L HN -0.069 nan 8.230 nan 0.000 0.463 94 I N 3.385 124.178 120.570 0.372 0.000 2.436 94 I HA 0.380 4.552 4.170 0.003 0.000 0.289 94 I C -0.558 175.697 176.117 0.230 0.000 1.010 94 I CA -0.495 61.034 61.300 0.382 0.000 1.098 94 I CB 1.311 39.461 38.000 0.249 0.000 1.266 94 I HN 0.411 nan 8.210 nan 0.000 0.434 95 Y N 4.567 125.019 120.300 0.253 0.000 2.562 95 Y HA 0.553 5.105 4.550 0.003 0.000 0.343 95 Y C 0.221 176.225 175.900 0.172 0.000 1.025 95 Y CA -0.847 57.348 58.100 0.158 0.000 1.082 95 Y CB 2.252 40.743 38.460 0.052 0.000 1.264 95 Y HN 0.490 nan 8.280 nan 0.000 0.478 96 K N -0.298 120.242 120.400 0.233 0.000 2.395 96 K HA 0.837 5.159 4.320 0.003 0.000 0.247 96 K C -1.392 175.260 176.600 0.087 0.000 0.973 96 K CA -0.805 55.543 56.287 0.101 0.000 0.828 96 K CB 2.465 34.731 32.500 -0.390 0.000 1.272 96 K HN 0.590 nan 8.250 nan 0.000 0.439 97 T N -0.099 114.460 114.554 0.007 0.000 2.912 97 T HA 0.334 4.686 4.350 0.003 0.000 0.299 97 T C -0.256 174.367 174.700 -0.127 0.000 1.052 97 T CA -0.373 61.598 62.100 -0.215 0.000 0.996 97 T CB 1.516 70.055 68.868 -0.547 0.000 1.070 97 T HN 0.792 nan 8.240 nan 0.000 0.465 98 T N -0.230 114.229 114.554 -0.159 0.000 3.170 98 T HA 0.283 4.635 4.350 0.003 0.000 0.288 98 T C -0.078 174.532 174.700 -0.150 0.000 0.992 98 T CA -0.091 61.958 62.100 -0.086 0.000 0.909 98 T CB -0.116 68.739 68.868 -0.021 0.000 1.133 98 T HN 0.633 nan 8.240 nan 0.000 0.530 99 D N -0.338 119.934 120.400 -0.214 0.000 2.908 99 D HA 0.142 4.784 4.640 0.003 0.000 0.361 99 D C -0.279 175.962 176.300 -0.099 0.000 1.416 99 D CA -0.738 53.180 54.000 -0.136 0.000 0.796 99 D CB -1.400 39.345 40.800 -0.093 0.000 1.185 99 D HN 0.417 nan 8.370 nan 0.000 0.451 100 H N 0.145 119.055 119.070 -0.266 0.000 2.672 100 H HA -0.244 4.313 4.556 0.003 0.000 0.325 100 H C -0.438 174.765 175.328 -0.209 0.000 1.158 100 H CA 0.904 56.753 56.048 -0.332 0.000 1.134 100 H CB -1.935 27.785 29.762 -0.069 0.000 1.553 100 H HN 0.308 nan 8.280 nan 0.000 0.419 101 Y N -3.434 116.774 120.300 -0.153 0.000 4.409 101 Y HA -0.404 4.149 4.550 0.004 0.000 0.228 101 Y C 1.671 177.390 175.900 -0.302 0.000 1.108 101 Y CA 1.176 59.095 58.100 -0.301 0.000 1.955 101 Y CB -2.105 36.455 38.460 0.167 0.000 1.615 101 Y HN 0.622 nan 8.280 nan 0.000 0.665 102 Q N 0.087 119.776 119.800 -0.184 0.000 2.089 102 Q HA 0.026 4.368 4.340 0.003 0.000 0.195 102 Q C 1.123 177.027 176.000 -0.160 0.000 0.963 102 Q CA 1.534 57.284 55.803 -0.087 0.000 0.834 102 Q CB 0.349 29.066 28.738 -0.036 0.000 0.906 102 Q HN 0.604 nan 8.270 nan 0.000 0.452 103 T N -2.030 112.338 114.554 -0.310 0.000 2.908 103 T HA 0.656 5.008 4.350 0.003 0.000 0.290 103 T C -0.742 173.691 174.700 -0.445 0.000 1.034 103 T CA -0.780 61.190 62.100 -0.217 0.000 1.010 103 T CB 1.315 70.129 68.868 -0.090 0.000 1.068 103 T HN -0.039 nan 8.240 nan 0.000 0.481 104 F N -0.236 119.722 119.950 0.014 0.000 2.588 104 F HA 0.686 5.215 4.527 0.003 0.000 0.314 104 F C 0.264 176.126 175.800 0.102 0.000 1.069 104 F CA -0.820 57.207 58.000 0.046 0.000 0.931 104 F CB 2.924 41.944 39.000 0.033 0.000 1.260 104 F HN 0.615 nan 8.300 nan 0.000 0.465 105 T N 1.298 116.028 114.554 0.292 0.000 2.881 105 T HA 0.254 4.606 4.350 0.003 0.000 0.290 105 T C -0.858 173.805 174.700 -0.061 0.000 1.000 105 T CA -0.961 61.207 62.100 0.113 0.000 0.978 105 T CB 1.729 70.579 68.868 -0.030 0.000 0.997 105 T HN 0.480 nan 8.240 nan 0.000 0.443 106 K N 3.142 123.351 120.400 -0.319 0.000 2.368 106 K HA 0.302 4.624 4.320 0.003 0.000 0.282 106 K C 0.657 177.043 176.600 -0.355 0.000 1.035 106 K CA -0.133 55.683 56.287 -0.784 0.000 0.973 106 K CB 0.213 32.294 32.500 -0.699 0.000 0.957 106 K HN 0.735 nan 8.250 nan 0.000 0.474 107 I N 0.269 120.667 120.570 -0.286 0.000 4.338 107 I HA 0.292 4.464 4.170 0.003 0.000 0.329 107 I C -0.007 176.067 176.117 -0.072 0.000 1.378 107 I CA -0.702 60.517 61.300 -0.135 0.000 1.170 107 I CB 0.439 38.380 38.000 -0.098 0.000 1.206 107 I HN 0.313 nan 8.210 nan 0.000 0.432 108 R N 0.000 120.460 120.500 -0.067 0.000 2.786 108 R HA 0.000 4.342 4.340 0.003 0.000 0.208 108 R CA 0.000 56.095 56.100 -0.008 0.000 0.921 108 R CB 0.000 30.327 30.300 0.044 0.000 0.687 108 R HN 0.000 nan 8.270 nan 0.000 0.535