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 1b2x_1_B DATA FIRST_RESID 3 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.053 176.094 -0.068 0.000 1.182 3 V CA 0.000 62.256 62.300 -0.073 0.000 1.235 3 V CB 0.000 31.770 31.823 -0.088 0.000 1.184 4 I N 5.658 126.180 120.570 -0.080 0.000 2.311 4 I HA 0.298 4.467 4.170 -0.000 0.000 0.297 4 I C 0.621 176.722 176.117 -0.027 0.000 1.131 4 I CA 0.247 61.514 61.300 -0.055 0.000 1.289 4 I CB 0.262 38.206 38.000 -0.094 0.000 1.446 4 I HN 0.860 nan 8.210 nan 0.000 0.524 5 N N 3.224 121.909 118.700 -0.024 0.000 2.286 5 N HA 0.006 4.746 4.740 -0.000 0.000 0.245 5 N C -0.054 175.422 175.510 -0.056 0.000 1.363 5 N CA -0.407 52.638 53.050 -0.008 0.000 0.822 5 N CB 0.120 38.562 38.487 -0.075 0.000 1.345 5 N HN 0.452 nan 8.380 nan 0.000 0.494 6 T N -3.112 111.416 114.554 -0.044 0.000 2.927 6 T HA 0.470 4.820 4.350 -0.000 0.000 0.281 6 T C 1.015 175.676 174.700 -0.065 0.000 0.998 6 T CA -0.568 61.485 62.100 -0.078 0.000 1.019 6 T CB 0.648 69.519 68.868 0.005 0.000 1.061 6 T HN -0.145 nan 8.240 nan 0.000 0.518 7 F N 0.886 120.873 119.950 0.061 0.000 2.046 7 F HA -0.080 4.447 4.527 -0.000 0.000 0.297 7 F C 2.462 178.298 175.800 0.060 0.000 1.123 7 F CA 1.778 59.817 58.000 0.065 0.000 1.199 7 F CB -0.615 38.418 39.000 0.056 0.000 0.972 7 F HN 0.607 nan 8.300 nan 0.000 0.474 8 D N -0.301 120.235 120.400 0.227 0.000 2.117 8 D HA -0.117 4.523 4.640 -0.000 0.000 0.197 8 D C 2.492 178.859 176.300 0.111 0.000 0.987 8 D CA 1.472 55.557 54.000 0.143 0.000 0.829 8 D CB -0.893 39.968 40.800 0.102 0.000 0.961 8 D HN 0.375 nan 8.370 nan 0.000 0.460 9 G N 1.168 110.024 108.800 0.093 0.000 2.459 9 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.217 9 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.217 9 G C 1.894 176.859 174.900 0.108 0.000 1.183 9 G CA 0.943 46.094 45.100 0.085 0.000 0.776 9 G HN 0.229 nan 8.290 nan 0.000 0.552 10 V N 1.532 121.498 119.914 0.086 0.000 2.427 10 V HA -0.070 4.050 4.120 -0.000 0.000 0.248 10 V C 3.298 179.446 176.094 0.090 0.000 1.051 10 V CA 1.884 64.226 62.300 0.070 0.000 1.048 10 V CB -0.832 31.006 31.823 0.025 0.000 0.666 10 V HN 0.491 nan 8.190 nan 0.000 0.456 11 A N 0.149 123.040 122.820 0.119 0.000 1.902 11 A HA -0.237 4.083 4.320 -0.000 0.000 0.217 11 A C 1.984 179.609 177.584 0.069 0.000 1.181 11 A CA 2.039 54.148 52.037 0.119 0.000 0.623 11 A CB -0.593 18.498 19.000 0.151 0.000 0.818 11 A HN 0.526 nan 8.150 nan 0.000 0.443 12 D N -1.728 118.711 120.400 0.064 0.000 2.117 12 D HA -0.136 4.504 4.640 -0.000 0.000 0.198 12 D C 1.683 177.962 176.300 -0.036 0.000 0.982 12 D CA 1.372 55.375 54.000 0.005 0.000 0.828 12 D CB -0.506 40.307 40.800 0.022 0.000 0.967 12 D HN 0.574 nan 8.370 nan 0.000 0.464 13 Y N 1.257 121.523 120.300 -0.057 0.000 2.128 13 Y HA -0.177 4.373 4.550 -0.000 0.000 0.284 13 Y C 2.217 178.017 175.900 -0.167 0.000 1.154 13 Y CA 1.333 59.416 58.100 -0.027 0.000 1.149 13 Y CB -0.321 38.154 38.460 0.025 0.000 0.976 13 Y HN -0.083 nan 8.280 nan 0.000 0.505 14 L N -0.287 120.928 121.223 -0.013 0.000 2.046 14 L HA -0.280 4.060 4.340 -0.000 0.000 0.208 14 L C 2.461 178.974 176.870 -0.595 0.000 1.077 14 L CA 1.674 56.359 54.840 -0.259 0.000 0.747 14 L CB -0.586 41.400 42.059 -0.122 0.000 0.896 14 L HN 0.280 nan 8.230 nan 0.000 0.432 15 Q N -1.102 118.480 119.800 -0.364 0.000 2.230 15 Q HA -0.120 4.220 4.340 -0.000 0.000 0.202 15 Q C 2.059 177.680 176.000 -0.632 0.000 0.963 15 Q CA 1.617 57.192 55.803 -0.379 0.000 0.866 15 Q CB 0.004 28.673 28.738 -0.116 0.000 0.931 15 Q HN 0.516 nan 8.270 nan 0.000 0.452 16 T N -0.569 113.528 114.554 -0.762 0.000 2.901 16 T HA -0.047 4.303 4.350 -0.000 0.000 0.252 16 T C 0.858 174.688 174.700 -1.450 0.000 1.035 16 T CA 0.933 62.427 62.100 -1.009 0.000 1.142 16 T CB -0.060 68.174 68.868 -1.057 0.000 0.869 16 T HN 0.253 nan 8.240 nan 0.000 0.442 17 Y N -0.036 119.620 120.300 -1.074 0.000 2.444 17 Y HA 0.276 4.826 4.550 -0.000 0.000 0.249 17 Y C 0.400 175.822 175.900 -0.795 0.000 1.134 17 Y CA -0.909 56.656 58.100 -0.893 0.000 1.261 17 Y CB -0.434 37.503 38.460 -0.871 0.000 1.143 17 Y HN 0.396 nan 8.280 nan 0.000 0.523 18 H N 0.286 118.991 119.070 -0.609 0.000 2.770 18 H HA -0.189 4.367 4.556 -0.000 0.000 0.309 18 H C -0.313 174.901 175.328 -0.190 0.000 1.206 18 H CA 0.763 56.273 56.048 -0.896 0.000 1.147 18 H CB -1.778 27.638 29.762 -0.578 0.000 1.422 18 H HN 0.427 nan 8.280 nan 0.000 0.420 19 K N -1.072 119.294 120.400 -0.057 0.000 2.625 19 K HA 0.473 4.793 4.320 -0.000 0.000 0.284 19 K C -1.137 175.548 176.600 0.143 0.000 0.984 19 K CA -1.135 55.235 56.287 0.139 0.000 0.865 19 K CB 1.568 34.168 32.500 0.166 0.000 1.468 19 K HN 0.027 nan 8.250 nan 0.000 0.407 20 L N 1.629 122.882 121.223 0.050 0.000 2.452 20 L HA 0.313 4.653 4.340 -0.000 0.000 0.267 20 L C -1.934 174.909 176.870 -0.044 0.000 1.188 20 L CA -1.832 52.962 54.840 -0.078 0.000 0.821 20 L CB 0.242 42.186 42.059 -0.192 0.000 1.102 20 L HN 0.528 nan 8.230 nan 0.000 0.470 21 P HA -0.011 nan 4.420 nan 0.000 0.269 21 P C -0.259 176.989 177.300 -0.086 0.000 1.217 21 P CA -0.189 62.574 63.100 -0.562 0.000 0.783 21 P CB 0.458 31.804 31.700 -0.589 0.000 0.898 22 D N 0.494 120.828 120.400 -0.109 0.000 2.309 22 D HA -0.126 4.514 4.640 -0.000 0.000 0.212 22 D C 1.202 177.466 176.300 -0.060 0.000 0.968 22 D CA 0.905 54.878 54.000 -0.045 0.000 0.882 22 D CB -0.484 40.284 40.800 -0.054 0.000 0.918 22 D HN 0.489 nan 8.370 nan 0.000 0.503 23 N N -0.036 118.588 118.700 -0.126 0.000 2.515 23 N HA -0.159 4.581 4.740 -0.000 0.000 0.191 23 N C -0.366 174.924 175.510 -0.368 0.000 1.182 23 N CA 0.046 52.957 53.050 -0.233 0.000 0.879 23 N CB -0.320 37.985 38.487 -0.303 0.000 0.984 23 N HN 0.158 nan 8.380 nan 0.000 0.453 24 Y N 1.346 121.598 120.300 -0.081 0.000 2.341 24 Y HA 0.499 5.049 4.550 -0.000 0.000 0.337 24 Y C 0.679 176.550 175.900 -0.048 0.000 1.014 24 Y CA -1.098 56.963 58.100 -0.064 0.000 1.111 24 Y CB 1.357 39.792 38.460 -0.041 0.000 1.194 24 Y HN -0.017 nan 8.280 nan 0.000 0.462 25 I N -0.480 120.128 120.570 0.062 0.000 2.785 25 I HA 0.718 4.887 4.170 -0.000 0.000 0.302 25 I C -0.121 176.015 176.117 0.032 0.000 1.069 25 I CA -1.055 60.263 61.300 0.031 0.000 1.045 25 I CB 2.264 40.245 38.000 -0.032 0.000 1.236 25 I HN 0.552 nan 8.210 nan 0.000 0.429 26 T N 0.063 114.644 114.554 0.045 0.000 2.788 26 T HA 0.206 4.556 4.350 -0.000 0.000 0.287 26 T C 0.924 175.632 174.700 0.014 0.000 1.007 26 T CA -0.309 61.822 62.100 0.051 0.000 1.005 26 T CB 1.532 70.444 68.868 0.073 0.000 1.012 26 T HN 0.951 nan 8.240 nan 0.000 0.530 27 K N 0.421 120.848 120.400 0.045 0.000 2.063 27 K HA -0.145 4.175 4.320 -0.000 0.000 0.208 27 K C 2.301 179.010 176.600 0.183 0.000 1.048 27 K CA 1.720 58.065 56.287 0.096 0.000 0.928 27 K CB -0.540 32.074 32.500 0.190 0.000 0.713 27 K HN 0.572 nan 8.250 nan 0.000 0.442 28 S N 0.943 116.727 115.700 0.139 0.000 2.383 28 S HA -0.106 4.364 4.470 -0.000 0.000 0.227 28 S C 1.598 176.266 174.600 0.112 0.000 1.026 28 S CA 1.296 59.573 58.200 0.129 0.000 0.981 28 S CB -0.150 63.105 63.200 0.093 0.000 0.818 28 S HN 0.410 nan 8.310 nan 0.000 0.472 29 E N 1.376 121.624 120.200 0.081 0.000 2.077 29 E HA -0.095 4.255 4.350 -0.000 0.000 0.193 29 E C 2.359 179.002 176.600 0.071 0.000 0.989 29 E CA 1.013 57.450 56.400 0.062 0.000 0.800 29 E CB -0.248 29.476 29.700 0.040 0.000 0.746 29 E HN 0.506 nan 8.360 nan 0.000 0.452 30 A N 1.247 124.105 122.820 0.062 0.000 1.877 30 A HA -0.270 4.049 4.320 -0.000 0.000 0.216 30 A C 2.070 179.822 177.584 0.279 0.000 1.186 30 A CA 1.520 53.606 52.037 0.081 0.000 0.620 30 A CB -0.530 18.356 19.000 -0.190 0.000 0.822 30 A HN 0.173 nan 8.150 nan 0.000 0.443 31 Q N -0.568 119.447 119.800 0.359 0.000 2.096 31 Q HA -0.153 4.187 4.340 -0.000 0.000 0.204 31 Q C 2.334 178.426 176.000 0.153 0.000 0.982 31 Q CA 1.506 57.475 55.803 0.276 0.000 0.850 31 Q CB -0.454 28.410 28.738 0.209 0.000 0.901 31 Q HN 0.693 nan 8.270 nan 0.000 0.422 32 A N 0.664 123.556 122.820 0.120 0.000 2.024 32 A HA -0.131 4.189 4.320 -0.000 0.000 0.220 32 A C 1.851 179.479 177.584 0.074 0.000 1.164 32 A CA 1.045 53.130 52.037 0.080 0.000 0.643 32 A CB -0.430 18.609 19.000 0.065 0.000 0.806 32 A HN 0.316 nan 8.150 nan 0.000 0.451 33 L N -1.559 119.719 121.223 0.091 0.000 2.591 33 L HA 0.216 4.556 4.340 -0.000 0.000 0.228 33 L C 1.534 178.461 176.870 0.094 0.000 1.133 33 L CA 0.528 55.416 54.840 0.079 0.000 0.880 33 L CB -0.100 42.001 42.059 0.070 0.000 1.033 33 L HN 0.575 nan 8.230 nan 0.000 0.450 34 G N -0.993 107.874 108.800 0.112 0.000 2.134 34 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.209 34 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.209 34 G C -0.228 174.752 174.900 0.132 0.000 0.993 34 G CA -0.374 44.780 45.100 0.091 0.000 0.669 34 G HN 0.314 nan 8.290 nan 0.000 0.519 35 W N 1.939 123.237 121.300 -0.003 0.000 2.253 35 W HA 0.505 5.165 4.660 0.000 0.000 0.322 35 W C 0.349 176.866 176.519 -0.003 0.000 1.342 35 W CA -0.315 57.025 57.345 -0.009 0.000 1.218 35 W CB 0.851 30.304 29.460 -0.011 0.000 1.205 35 W HN 0.705 nan 8.180 nan 0.000 0.551 36 V N 5.593 125.189 119.914 -0.530 0.000 2.376 36 V HA 0.666 4.786 4.120 -0.000 0.000 0.287 36 V C 0.725 176.280 176.094 -0.898 0.000 1.015 36 V CA -0.433 61.493 62.300 -0.624 0.000 0.834 36 V CB 0.293 31.954 31.823 -0.270 0.000 1.001 36 V HN 0.881 nan 8.190 nan 0.000 0.428 37 A N 3.566 125.682 122.820 -1.174 0.000 1.908 37 A HA -0.093 4.227 4.320 -0.000 0.000 0.218 37 A C 2.107 179.614 177.584 -0.129 0.000 1.181 37 A CA 2.385 53.984 52.037 -0.730 0.000 0.627 37 A CB -0.629 18.034 19.000 -0.560 0.000 0.818 37 A HN 0.926 nan 8.150 nan 0.000 0.445 38 S N -0.584 115.055 115.700 -0.101 0.000 2.555 38 S HA -0.007 4.463 4.470 -0.000 0.000 0.230 38 S C 1.510 176.219 174.600 0.182 0.000 0.978 38 S CA 0.919 59.198 58.200 0.133 0.000 0.934 38 S CB -0.034 63.191 63.200 0.041 0.000 0.766 38 S HN 0.584 nan 8.310 nan 0.000 0.533 39 K N 0.212 120.574 120.400 -0.063 0.000 2.354 39 K HA 0.192 4.512 4.320 -0.000 0.000 0.194 39 K C 1.065 177.357 176.600 -0.513 0.000 1.038 39 K CA 0.416 56.614 56.287 -0.148 0.000 1.052 39 K CB 0.428 32.860 32.500 -0.113 0.000 0.861 39 K HN 0.330 nan 8.250 nan 0.000 0.535 40 G N 3.878 112.257 108.800 -0.700 0.000 2.273 40 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.280 40 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.280 40 G C 0.060 174.812 174.900 -0.246 0.000 1.047 40 G CA 0.654 45.234 45.100 -0.866 0.000 0.869 40 G HN 0.486 nan 8.290 nan 0.000 0.502 41 N N -0.417 118.275 118.700 -0.012 0.000 2.273 41 N HA 0.228 4.968 4.740 -0.000 0.000 0.231 41 N C 1.618 177.268 175.510 0.233 0.000 1.134 41 N CA 0.016 53.114 53.050 0.079 0.000 0.856 41 N CB 0.241 38.747 38.487 0.032 0.000 1.068 41 N HN 0.352 nan 8.380 nan 0.000 0.510 42 L N 1.148 122.571 121.223 0.334 0.000 2.013 42 L HA -0.035 4.305 4.340 -0.000 0.000 0.212 42 L C 2.243 179.172 176.870 0.098 0.000 1.073 42 L CA 2.022 56.935 54.840 0.123 0.000 0.753 42 L CB -0.935 40.980 42.059 -0.239 0.000 0.890 42 L HN 0.324 nan 8.230 nan 0.000 0.432 43 A N -1.457 121.455 122.820 0.153 0.000 2.067 43 A HA -0.222 4.098 4.320 -0.000 0.000 0.219 43 A C 2.006 179.614 177.584 0.040 0.000 1.158 43 A CA 1.600 53.687 52.037 0.082 0.000 0.661 43 A CB -0.756 18.264 19.000 0.033 0.000 0.801 43 A HN 0.577 nan 8.150 nan 0.000 0.452 44 D N -0.248 120.181 120.400 0.049 0.000 2.123 44 D HA -0.124 4.516 4.640 -0.000 0.000 0.200 44 D C 1.932 178.254 176.300 0.037 0.000 0.976 44 D CA 2.014 56.033 54.000 0.032 0.000 0.831 44 D CB -0.004 40.815 40.800 0.031 0.000 0.974 44 D HN 0.362 nan 8.370 nan 0.000 0.469 45 V N -2.386 117.565 119.914 0.062 0.000 3.052 45 V HA 0.486 4.606 4.120 -0.000 0.000 0.254 45 V C 0.891 177.007 176.094 0.036 0.000 1.100 45 V CA 0.736 63.071 62.300 0.059 0.000 1.112 45 V CB -0.119 31.764 31.823 0.099 0.000 0.738 45 V HN 0.214 nan 8.190 nan 0.000 0.469 46 A N 1.581 124.414 122.820 0.022 0.000 3.216 46 A HA 0.703 5.022 4.320 -0.000 0.000 0.321 46 A C -2.874 174.700 177.584 -0.015 0.000 1.042 46 A CA -1.309 50.723 52.037 -0.008 0.000 0.838 46 A CB 0.090 19.070 19.000 -0.033 0.000 1.136 46 A HN 0.351 nan 8.150 nan 0.000 0.483 47 P HA 0.215 nan 4.420 nan 0.000 0.262 47 P C 1.194 178.472 177.300 -0.036 0.000 1.182 47 P CA 2.152 65.241 63.100 -0.018 0.000 0.761 47 P CB 0.750 32.438 31.700 -0.020 0.000 0.795 48 G N 1.532 110.306 108.800 -0.044 0.000 2.199 48 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.254 48 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.254 48 G C 0.176 175.017 174.900 -0.098 0.000 0.982 48 G CA -0.020 45.038 45.100 -0.070 0.000 0.632 48 G HN 0.524 nan 8.290 nan 0.000 0.529 49 K N 0.584 120.932 120.400 -0.087 0.000 2.095 49 K HA 0.807 5.127 4.320 -0.000 0.000 0.252 49 K C -0.085 176.413 176.600 -0.170 0.000 0.977 49 K CA -0.332 55.858 56.287 -0.161 0.000 0.900 49 K CB 1.657 34.069 32.500 -0.147 0.000 1.060 49 K HN 0.167 nan 8.250 nan 0.000 0.449 50 S N 0.673 116.166 115.700 -0.345 0.000 2.599 50 S HA 0.518 4.987 4.470 -0.000 0.000 0.287 50 S C -0.106 174.307 174.600 -0.311 0.000 1.105 50 S CA -0.850 57.119 58.200 -0.385 0.000 0.899 50 S CB 1.236 64.181 63.200 -0.426 0.000 1.100 50 S HN 0.315 nan 8.310 nan 0.000 0.482 51 I N 2.243 122.620 120.570 -0.322 0.000 2.529 51 I HA 0.561 4.731 4.170 -0.000 0.000 0.284 51 I C 0.877 177.087 176.117 0.155 0.000 1.082 51 I CA 0.473 61.672 61.300 -0.168 0.000 1.406 51 I CB 0.017 37.843 38.000 -0.290 0.000 1.405 51 I HN 0.839 nan 8.210 nan 0.000 0.548 52 G N 2.472 111.398 108.800 0.211 0.000 2.519 52 G HA2 0.502 4.462 3.960 -0.000 0.000 0.292 52 G HA3 0.502 4.462 3.960 -0.000 0.000 0.292 52 G C -0.053 174.944 174.900 0.161 0.000 1.507 52 G CA 0.143 45.367 45.100 0.207 0.000 0.806 52 G HN 0.949 nan 8.290 nan 0.000 0.523 53 G N -0.314 108.590 108.800 0.174 0.000 2.231 53 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.206 53 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.206 53 G C -0.050 174.934 174.900 0.141 0.000 0.996 53 G CA 0.363 45.584 45.100 0.203 0.000 0.645 53 G HN 0.827 nan 8.290 nan 0.000 0.498 54 D N 0.873 121.343 120.400 0.117 0.000 2.372 54 D HA 0.350 4.990 4.640 -0.000 0.000 0.243 54 D C 1.216 177.559 176.300 0.071 0.000 1.121 54 D CA -0.015 54.041 54.000 0.095 0.000 0.898 54 D CB 1.030 41.898 40.800 0.113 0.000 1.202 54 D HN 0.336 nan 8.370 nan 0.000 0.428 55 I N 1.407 122.009 120.570 0.053 0.000 2.710 55 I HA -0.102 4.068 4.170 -0.000 0.000 0.286 55 I C 0.329 176.505 176.117 0.099 0.000 1.181 55 I CA 0.250 61.577 61.300 0.044 0.000 1.430 55 I CB 0.174 38.181 38.000 0.013 0.000 1.367 55 I HN 0.167 nan 8.210 nan 0.000 0.577 56 F N 6.241 126.165 119.950 -0.043 0.000 2.388 56 F HA 0.205 4.732 4.527 -0.000 0.000 0.358 56 F C 1.365 177.132 175.800 -0.056 0.000 1.122 56 F CA -0.591 57.370 58.000 -0.066 0.000 1.056 56 F CB 1.350 40.308 39.000 -0.070 0.000 1.155 56 F HN 0.589 nan 8.300 nan 0.000 0.461 57 S N 3.962 119.302 115.700 -0.600 0.000 2.370 57 S HA -0.227 4.243 4.470 -0.000 0.000 0.226 57 S C 1.197 175.538 174.600 -0.431 0.000 1.033 57 S CA 1.479 59.423 58.200 -0.426 0.000 1.011 57 S CB -0.574 62.390 63.200 -0.393 0.000 0.852 57 S HN 0.885 nan 8.310 nan 0.000 0.457 58 N N 0.805 119.036 118.700 -0.782 0.000 2.747 58 N HA -0.171 4.569 4.740 -0.000 0.000 0.249 58 N C 0.533 175.886 175.510 -0.262 0.000 1.107 58 N CA 0.957 53.758 53.050 -0.415 0.000 0.707 58 N CB -1.623 36.718 38.487 -0.242 0.000 1.054 58 N HN 0.690 nan 8.380 nan 0.000 0.555 59 R N 0.157 120.485 120.500 -0.285 0.000 2.096 59 R HA -0.070 4.270 4.340 -0.000 0.000 0.235 59 R C 1.351 177.584 176.300 -0.111 0.000 1.127 59 R CA 1.460 57.458 56.100 -0.170 0.000 0.968 59 R CB -0.144 30.058 30.300 -0.164 0.000 0.861 59 R HN 0.514 nan 8.270 nan 0.000 0.440 60 E N -0.264 119.877 120.200 -0.098 0.000 2.418 60 E HA -0.051 4.299 4.350 -0.000 0.000 0.197 60 E C 0.791 177.371 176.600 -0.034 0.000 1.026 60 E CA 0.494 56.872 56.400 -0.037 0.000 0.862 60 E CB 0.151 29.864 29.700 0.021 0.000 0.799 60 E HN 0.567 nan 8.360 nan 0.000 0.518 61 G N 1.760 110.517 108.800 -0.071 0.000 2.160 61 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.251 61 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.251 61 G C 0.734 175.584 174.900 -0.084 0.000 1.008 61 G CA 0.756 45.810 45.100 -0.077 0.000 0.724 61 G HN 0.259 nan 8.290 nan 0.000 0.514 62 K N -0.994 119.362 120.400 -0.073 0.000 2.366 62 K HA 0.267 4.587 4.320 -0.000 0.000 0.198 62 K C 1.126 177.552 176.600 -0.289 0.000 1.044 62 K CA 0.364 56.631 56.287 -0.033 0.000 0.973 62 K CB 0.182 32.833 32.500 0.251 0.000 0.767 62 K HN 0.445 nan 8.250 nan 0.000 0.475 63 L N 2.590 123.462 121.223 -0.585 0.000 2.322 63 L HA 0.310 4.650 4.340 -0.000 0.000 0.279 63 L C -2.228 174.354 176.870 -0.480 0.000 1.036 63 L CA -2.543 51.706 54.840 -0.986 0.000 0.807 63 L CB 1.051 42.000 42.059 -1.850 0.000 1.226 63 L HN -0.104 nan 8.230 nan 0.000 0.433 64 P HA 0.078 nan 4.420 nan 0.000 0.268 64 P C -0.263 177.176 177.300 0.232 0.000 1.204 64 P CA -0.046 63.086 63.100 0.054 0.000 0.768 64 P CB 0.899 32.694 31.700 0.158 0.000 0.842 65 G N 2.097 110.984 108.800 0.146 0.000 2.511 65 G HA2 0.634 4.594 3.960 -0.000 0.000 0.316 65 G HA3 0.634 4.594 3.960 -0.000 0.000 0.316 65 G C -1.034 173.921 174.900 0.091 0.000 1.210 65 G CA -0.591 44.603 45.100 0.157 0.000 0.969 65 G HN 0.643 nan 8.290 nan 0.000 0.492 66 K N -0.604 119.823 120.400 0.044 0.000 2.600 66 K HA 0.333 4.653 4.320 -0.000 0.000 0.262 66 K C -0.109 176.480 176.600 -0.019 0.000 0.935 66 K CA -0.570 55.721 56.287 0.007 0.000 0.866 66 K CB 1.265 33.759 32.500 -0.011 0.000 1.354 66 K HN 0.813 nan 8.250 nan 0.000 0.419 67 S N 1.716 117.405 115.700 -0.019 0.000 2.558 67 S HA 0.299 4.769 4.470 -0.000 0.000 0.293 67 S C 1.122 175.694 174.600 -0.047 0.000 1.292 67 S CA 0.782 58.966 58.200 -0.026 0.000 1.063 67 S CB 0.615 63.802 63.200 -0.021 0.000 0.831 67 S HN 1.372 nan 8.310 nan 0.000 0.499 68 G N 1.765 110.534 108.800 -0.052 0.000 2.168 68 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.263 68 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.263 68 G C 0.077 174.906 174.900 -0.118 0.000 0.977 68 G CA 0.453 45.508 45.100 -0.074 0.000 0.659 68 G HN 1.021 nan 8.290 nan 0.000 0.533 69 R N 0.411 120.835 120.500 -0.127 0.000 2.297 69 R HA 0.592 4.932 4.340 -0.000 0.000 0.308 69 R C -0.582 175.578 176.300 -0.234 0.000 1.029 69 R CA 0.278 56.242 56.100 -0.226 0.000 0.929 69 R CB 0.925 31.094 30.300 -0.218 0.000 1.046 69 R HN 0.111 nan 8.270 nan 0.000 0.461 70 T N 3.288 117.618 114.554 -0.372 0.000 2.907 70 T HA 0.533 4.883 4.350 -0.000 0.000 0.292 70 T C -1.657 172.746 174.700 -0.495 0.000 1.043 70 T CA -0.472 61.458 62.100 -0.284 0.000 1.003 70 T CB 0.616 69.372 68.868 -0.187 0.000 1.084 70 T HN 0.545 nan 8.240 nan 0.000 0.483 71 W N 2.226 123.437 121.300 -0.150 0.000 2.689 71 W HA 0.745 5.405 4.660 -0.000 0.000 0.340 71 W C 0.343 176.729 176.519 -0.222 0.000 1.060 71 W CA -0.842 56.393 57.345 -0.183 0.000 1.218 71 W CB 1.464 30.883 29.460 -0.069 0.000 1.410 71 W HN 0.425 nan 8.180 nan 0.000 0.528 72 R N 1.140 121.499 120.500 -0.236 0.000 2.867 72 R HA 0.548 4.888 4.340 -0.000 0.000 0.268 72 R C -0.745 175.296 176.300 -0.431 0.000 1.014 72 R CA -1.150 54.703 56.100 -0.413 0.000 0.946 72 R CB 2.631 32.497 30.300 -0.724 0.000 1.208 72 R HN 0.629 nan 8.270 nan 0.000 0.477 73 E N 0.155 120.281 120.200 -0.123 0.000 2.410 73 E HA 0.831 5.181 4.350 -0.000 0.000 0.269 73 E C -1.603 175.124 176.600 0.212 0.000 0.937 73 E CA -1.300 55.142 56.400 0.071 0.000 0.793 73 E CB 2.242 32.018 29.700 0.128 0.000 1.314 73 E HN 0.557 nan 8.360 nan 0.000 0.447 74 A N 1.425 124.381 122.820 0.227 0.000 2.566 74 A HA 0.438 4.758 4.320 -0.000 0.000 0.297 74 A C -1.731 175.950 177.584 0.161 0.000 1.059 74 A CA -0.954 51.167 52.037 0.139 0.000 0.691 74 A CB 1.418 20.331 19.000 -0.144 0.000 1.282 74 A HN 0.599 nan 8.150 nan 0.000 0.401 75 D N 1.458 121.984 120.400 0.210 0.000 2.389 75 D HA 0.466 5.106 4.640 -0.000 0.000 0.247 75 D C 0.140 176.530 176.300 0.151 0.000 1.128 75 D CA 0.528 54.611 54.000 0.138 0.000 0.884 75 D CB 0.639 41.467 40.800 0.046 0.000 1.194 75 D HN 0.333 nan 8.370 nan 0.000 0.441 76 I N 2.251 122.806 120.570 -0.025 0.000 2.693 76 I HA 0.208 4.378 4.170 -0.000 0.000 0.303 76 I C 0.526 176.546 176.117 -0.162 0.000 1.025 76 I CA -0.601 60.572 61.300 -0.212 0.000 1.086 76 I CB 1.497 39.029 38.000 -0.781 0.000 1.268 76 I HN 0.374 nan 8.210 nan 0.000 0.440 77 N N 2.316 120.921 118.700 -0.158 0.000 2.741 77 N HA -0.289 4.451 4.740 -0.000 0.000 0.250 77 N C -0.702 174.795 175.510 -0.022 0.000 1.115 77 N CA 0.767 53.758 53.050 -0.098 0.000 0.724 77 N CB -1.645 36.781 38.487 -0.102 0.000 1.090 77 N HN 0.620 nan 8.380 nan 0.000 0.558 78 Y N 0.746 120.983 120.300 -0.104 0.000 2.320 78 Y HA 0.506 5.056 4.550 -0.000 0.000 0.334 78 Y C 1.669 177.509 175.900 -0.099 0.000 1.055 78 Y CA 0.734 58.783 58.100 -0.085 0.000 1.143 78 Y CB 0.968 39.372 38.460 -0.092 0.000 1.193 78 Y HN 0.156 nan 8.280 nan 0.000 0.477 79 T N -0.508 113.488 114.554 -0.931 0.000 3.176 79 T HA 0.311 4.661 4.350 -0.000 0.000 0.259 79 T C 0.107 174.286 174.700 -0.868 0.000 0.978 79 T CA 0.453 62.159 62.100 -0.656 0.000 1.050 79 T CB -0.231 68.436 68.868 -0.336 0.000 1.136 79 T HN 0.624 nan 8.240 nan 0.000 0.465 80 S N -0.472 114.647 115.700 -0.969 0.000 2.615 80 S HA 0.710 5.179 4.470 -0.000 0.000 0.269 80 S C 0.092 174.530 174.600 -0.269 0.000 1.161 80 S CA -0.051 57.844 58.200 -0.509 0.000 0.817 80 S CB 1.303 64.378 63.200 -0.208 0.000 1.131 80 S HN 1.799 nan 8.310 nan 0.000 0.467 81 G N 0.330 109.148 108.800 0.030 0.000 2.627 81 G HA2 0.068 4.028 3.960 -0.000 0.000 0.214 81 G HA3 0.068 4.028 3.960 -0.000 0.000 0.214 81 G C -0.732 174.312 174.900 0.240 0.000 1.331 81 G CA -0.521 44.632 45.100 0.089 0.000 0.891 81 G HN 1.086 nan 8.290 nan 0.000 0.539 82 F N 1.460 121.564 119.950 0.257 0.000 2.545 82 F HA 0.415 4.942 4.527 -0.000 0.000 0.348 82 F C 1.927 177.925 175.800 0.331 0.000 1.163 82 F CA 0.411 58.577 58.000 0.276 0.000 1.331 82 F CB 0.438 39.552 39.000 0.190 0.000 1.138 82 F HN 0.482 nan 8.300 nan 0.000 0.602 83 R N 1.839 122.626 120.500 0.478 0.000 2.623 83 R HA 0.047 4.387 4.340 -0.000 0.000 0.271 83 R C 0.199 176.692 176.300 0.322 0.000 1.043 83 R CA -0.390 55.891 56.100 0.301 0.000 1.083 83 R CB 0.114 30.536 30.300 0.204 0.000 0.974 83 R HN 0.687 nan 8.270 nan 0.000 0.436 84 N N -0.267 118.575 118.700 0.237 0.000 2.452 84 N HA 0.041 4.781 4.740 -0.000 0.000 0.296 84 N C -0.068 175.373 175.510 -0.116 0.000 1.304 84 N CA -0.545 52.577 53.050 0.121 0.000 0.956 84 N CB 0.225 38.776 38.487 0.107 0.000 1.106 84 N HN 0.297 nan 8.380 nan 0.000 0.555 85 S N -1.840 113.668 115.700 -0.319 0.000 2.556 85 S HA 0.153 4.623 4.470 -0.000 0.000 0.216 85 S C -0.883 173.447 174.600 -0.450 0.000 0.970 85 S CA -0.201 57.504 58.200 -0.825 0.000 0.912 85 S CB -0.379 62.516 63.200 -0.508 0.000 0.790 85 S HN 0.488 nan 8.310 nan 0.000 0.504 86 D N 2.623 122.908 120.400 -0.191 0.000 2.232 86 D HA 0.466 5.106 4.640 -0.000 0.000 0.242 86 D C 0.231 176.531 176.300 -0.001 0.000 1.093 86 D CA -0.188 53.805 54.000 -0.012 0.000 0.845 86 D CB 0.876 41.712 40.800 0.061 0.000 1.124 86 D HN -0.022 nan 8.370 nan 0.000 0.467 87 R N 1.406 121.981 120.500 0.126 0.000 2.740 87 R HA 0.552 4.891 4.340 -0.000 0.000 0.273 87 R C -0.762 175.768 176.300 0.383 0.000 0.998 87 R CA -0.846 55.346 56.100 0.154 0.000 0.900 87 R CB 2.269 32.609 30.300 0.067 0.000 1.223 87 R HN 0.457 nan 8.270 nan 0.000 0.466 88 I N 2.300 123.070 120.570 0.334 0.000 2.404 88 I HA 0.315 4.485 4.170 -0.000 0.000 0.293 88 I C -0.993 175.352 176.117 0.380 0.000 0.992 88 I CA -0.903 60.651 61.300 0.423 0.000 1.149 88 I CB 0.971 39.198 38.000 0.378 0.000 1.315 88 I HN 0.226 nan 8.210 nan 0.000 0.446 89 L N 8.925 130.366 121.223 0.363 0.000 2.305 89 L HA 0.422 4.762 4.340 -0.000 0.000 0.284 89 L C -1.096 176.115 176.870 0.568 0.000 1.013 89 L CA -0.597 54.408 54.840 0.274 0.000 0.819 89 L CB 1.090 43.101 42.059 -0.080 0.000 1.227 89 L HN 0.568 nan 8.230 nan 0.000 0.417 90 Y N 0.980 121.522 120.300 0.404 0.000 2.391 90 Y HA 0.682 5.231 4.550 -0.000 0.000 0.341 90 Y C 0.221 176.049 175.900 -0.120 0.000 0.965 90 Y CA -1.210 57.038 58.100 0.247 0.000 1.067 90 Y CB 1.169 39.781 38.460 0.253 0.000 1.199 90 Y HN 0.572 nan 8.280 nan 0.000 0.450 91 S N 0.853 116.236 115.700 -0.527 0.000 2.681 91 S HA 0.252 4.722 4.470 -0.000 0.000 0.270 91 S C 0.910 174.963 174.600 -0.912 0.000 1.209 91 S CA -0.156 57.342 58.200 -1.169 0.000 0.988 91 S CB 1.040 63.259 63.200 -1.635 0.000 1.006 91 S HN 0.929 nan 8.310 nan 0.000 0.558 92 S N 0.022 115.213 115.700 -0.849 0.000 2.474 92 S HA -0.082 4.388 4.470 -0.000 0.000 0.235 92 S C 0.742 174.810 174.600 -0.886 0.000 0.997 92 S CA 0.769 58.494 58.200 -0.793 0.000 0.949 92 S CB -0.686 62.226 63.200 -0.479 0.000 0.766 92 S HN 0.891 nan 8.310 nan 0.000 0.517 93 D N -0.864 119.112 120.400 -0.707 0.000 2.501 93 D HA 0.047 4.687 4.640 -0.000 0.000 0.226 93 D C -0.538 175.630 176.300 -0.221 0.000 1.198 93 D CA -0.774 52.972 54.000 -0.423 0.000 0.830 93 D CB -1.148 39.517 40.800 -0.225 0.000 1.014 93 D HN 0.560 nan 8.370 nan 0.000 0.496 94 W N -0.192 121.084 121.300 -0.039 0.000 4.706 94 W HA -0.233 4.426 4.660 -0.000 0.000 0.366 94 W C -0.369 176.182 176.519 0.052 0.000 1.382 94 W CA -0.580 56.790 57.345 0.042 0.000 0.832 94 W CB -2.056 27.454 29.460 0.082 0.000 2.504 94 W HN 0.106 nan 8.180 nan 0.000 1.403 95 L N 1.786 123.066 121.223 0.096 0.000 2.331 95 L HA 0.480 4.820 4.340 -0.000 0.000 0.278 95 L C 0.441 177.518 176.870 0.345 0.000 1.106 95 L CA -0.328 54.628 54.840 0.193 0.000 0.824 95 L CB 0.258 42.425 42.059 0.179 0.000 1.142 95 L HN -0.023 nan 8.230 nan 0.000 0.443 96 I N 5.581 126.350 120.570 0.330 0.000 2.436 96 I HA 0.298 4.468 4.170 -0.000 0.000 0.289 96 I C -0.746 175.550 176.117 0.298 0.000 1.010 96 I CA -0.548 60.981 61.300 0.381 0.000 1.098 96 I CB 1.236 39.402 38.000 0.278 0.000 1.266 96 I HN 0.479 nan 8.210 nan 0.000 0.434 97 Y N 4.602 125.060 120.300 0.264 0.000 2.598 97 Y HA 0.564 5.114 4.550 0.000 0.000 0.340 97 Y C 0.191 176.195 175.900 0.174 0.000 1.038 97 Y CA -0.814 57.381 58.100 0.158 0.000 1.100 97 Y CB 2.112 40.596 38.460 0.040 0.000 1.281 97 Y HN 0.474 nan 8.280 nan 0.000 0.488 98 K N -0.668 119.891 120.400 0.266 0.000 2.443 98 K HA 0.807 5.127 4.320 -0.000 0.000 0.251 98 K C -1.393 175.309 176.600 0.171 0.000 0.972 98 K CA -0.905 55.465 56.287 0.138 0.000 0.833 98 K CB 2.384 34.597 32.500 -0.477 0.000 1.317 98 K HN 0.543 nan 8.250 nan 0.000 0.441 99 T N -0.028 114.594 114.554 0.114 0.000 2.886 99 T HA 0.343 4.693 4.350 -0.000 0.000 0.292 99 T C -0.256 174.397 174.700 -0.078 0.000 1.012 99 T CA -0.419 61.623 62.100 -0.097 0.000 0.982 99 T CB 1.414 70.061 68.868 -0.369 0.000 1.018 99 T HN 0.774 nan 8.240 nan 0.000 0.451 100 T N -0.014 114.465 114.554 -0.125 0.000 3.145 100 T HA 0.279 4.629 4.350 -0.000 0.000 0.281 100 T C -0.035 174.585 174.700 -0.133 0.000 1.003 100 T CA -0.206 61.854 62.100 -0.067 0.000 0.901 100 T CB -0.122 68.736 68.868 -0.018 0.000 1.112 100 T HN 0.637 nan 8.240 nan 0.000 0.535 101 D N -0.285 119.995 120.400 -0.201 0.000 2.908 101 D HA 0.128 4.768 4.640 -0.000 0.000 0.361 101 D C -0.227 176.006 176.300 -0.111 0.000 1.416 101 D CA -0.737 53.180 54.000 -0.138 0.000 0.796 101 D CB -1.362 39.384 40.800 -0.090 0.000 1.185 101 D HN 0.426 nan 8.370 nan 0.000 0.451 102 H N -0.026 118.872 119.070 -0.288 0.000 2.748 102 H HA -0.240 4.316 4.556 -0.000 0.000 0.322 102 H C -0.401 174.754 175.328 -0.288 0.000 1.208 102 H CA 0.823 56.645 56.048 -0.376 0.000 1.151 102 H CB -2.038 27.661 29.762 -0.104 0.000 1.505 102 H HN 0.277 nan 8.280 nan 0.000 0.429 103 Y N -3.805 116.395 120.300 -0.166 0.000 4.753 103 Y HA -0.427 4.123 4.550 -0.000 0.000 0.232 103 Y C 1.793 177.444 175.900 -0.416 0.000 1.029 103 Y CA 1.278 59.139 58.100 -0.398 0.000 1.996 103 Y CB -2.061 36.467 38.460 0.112 0.000 1.602 103 Y HN 0.607 nan 8.280 nan 0.000 0.621 104 Q N 0.254 119.943 119.800 -0.185 0.000 2.083 104 Q HA -0.027 4.313 4.340 -0.000 0.000 0.198 104 Q C 1.071 176.947 176.000 -0.206 0.000 0.969 104 Q CA 1.678 57.414 55.803 -0.113 0.000 0.838 104 Q CB 0.183 28.886 28.738 -0.058 0.000 0.900 104 Q HN 0.642 nan 8.270 nan 0.000 0.436 105 T N -2.331 112.016 114.554 -0.345 0.000 2.900 105 T HA 0.631 4.981 4.350 -0.000 0.000 0.295 105 T C -0.915 173.525 174.700 -0.433 0.000 1.044 105 T CA -0.813 61.137 62.100 -0.251 0.000 0.995 105 T CB 1.345 70.152 68.868 -0.102 0.000 1.072 105 T HN -0.062 nan 8.240 nan 0.000 0.473 106 F N 0.360 120.328 119.950 0.031 0.000 2.551 106 F HA 0.656 5.183 4.527 -0.000 0.000 0.316 106 F C 0.342 176.245 175.800 0.171 0.000 1.089 106 F CA -0.681 57.369 58.000 0.083 0.000 0.915 106 F CB 2.865 41.880 39.000 0.025 0.000 1.186 106 F HN 0.635 nan 8.300 nan 0.000 0.456 107 T N 2.136 116.889 114.554 0.331 0.000 2.812 107 T HA 0.263 4.613 4.350 -0.000 0.000 0.282 107 T C -0.550 174.085 174.700 -0.108 0.000 0.990 107 T CA -0.923 61.242 62.100 0.109 0.000 0.960 107 T CB 1.373 70.223 68.868 -0.030 0.000 0.948 107 T HN 0.467 nan 8.240 nan 0.000 0.438 108 K N 3.217 123.331 120.400 -0.477 0.000 2.412 108 K HA 0.238 4.558 4.320 -0.000 0.000 0.281 108 K C 0.970 177.350 176.600 -0.366 0.000 1.027 108 K CA -0.046 55.685 56.287 -0.927 0.000 0.989 108 K CB 0.202 32.237 32.500 -0.775 0.000 0.935 108 K HN 0.727 nan 8.250 nan 0.000 0.475 109 I N 0.038 120.461 120.570 -0.245 0.000 4.456 109 I HA 0.269 4.438 4.170 -0.000 0.000 0.329 109 I C 0.166 176.256 176.117 -0.046 0.000 1.313 109 I CA -0.617 60.619 61.300 -0.106 0.000 1.205 109 I CB 0.371 38.335 38.000 -0.060 0.000 1.179 109 I HN 0.293 nan 8.210 nan 0.000 0.419 110 R N 0.000 120.482 120.500 -0.030 0.000 2.786 110 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 110 R CA 0.000 56.111 56.100 0.018 0.000 0.921 110 R CB 0.000 30.344 30.300 0.073 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535