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 2p1p_1_A DATA FIRST_RESID 8 DATA SEQUENCE LKSSDGESFE VEEAVALESQ TIAXXXXXXX XXXXVPLPNV XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XFELILAANY DATA SEQUENCE LNIKNLLDLT CQTVADMIKG KTPEEIRTTF NIKNDFTPEE EEEVRRENQW DATA SEQUENCE AFE 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.983 176.870 0.188 0.000 1.165 8 L CA 0.000 54.914 54.840 0.123 0.000 0.813 8 L CB 0.000 42.123 42.059 0.107 0.000 0.961 9 K N 1.687 122.175 120.400 0.147 0.000 2.206 9 K HA 0.631 4.950 4.320 -0.000 0.000 0.264 9 K C 0.016 176.717 176.600 0.167 0.000 0.967 9 K CA -0.415 55.970 56.287 0.163 0.000 0.844 9 K CB 2.307 34.867 32.500 0.100 0.000 1.099 9 K HN 0.678 nan 8.250 nan 0.000 0.441 10 S N 0.386 116.219 115.700 0.222 0.000 2.686 10 S HA 0.073 4.543 4.470 -0.000 0.000 0.270 10 S C 1.275 175.937 174.600 0.103 0.000 1.194 10 S CA -0.223 58.070 58.200 0.156 0.000 0.990 10 S CB 1.392 64.714 63.200 0.203 0.000 1.029 10 S HN 0.625 nan 8.310 nan 0.000 0.560 11 S N -0.230 115.507 115.700 0.062 0.000 2.481 11 S HA -0.081 4.389 4.470 -0.000 0.000 0.231 11 S C 0.534 175.156 174.600 0.036 0.000 0.996 11 S CA 0.783 59.001 58.200 0.031 0.000 0.942 11 S CB -0.901 62.293 63.200 -0.011 0.000 0.768 11 S HN 0.860 nan 8.310 nan 0.000 0.520 12 D N 0.132 120.567 120.400 0.057 0.000 2.460 12 D HA 0.406 5.046 4.640 -0.000 0.000 0.229 12 D C 1.243 177.575 176.300 0.053 0.000 1.170 12 D CA 0.153 54.183 54.000 0.050 0.000 0.827 12 D CB -0.476 40.355 40.800 0.050 0.000 0.973 12 D HN 0.425 nan 8.370 nan 0.000 0.496 13 G N -0.328 108.506 108.800 0.058 0.000 2.184 13 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.264 13 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.264 13 G C 0.227 175.153 174.900 0.043 0.000 0.975 13 G CA 0.079 45.206 45.100 0.045 0.000 0.642 13 G HN 0.391 nan 8.290 nan 0.000 0.536 14 E N 0.263 120.506 120.200 0.073 0.000 2.371 14 E HA 0.528 4.878 4.350 -0.000 0.000 0.257 14 E C -0.211 176.409 176.600 0.034 0.000 1.134 14 E CA 0.160 56.571 56.400 0.019 0.000 0.919 14 E CB 1.470 31.200 29.700 0.051 0.000 1.025 14 E HN 0.143 nan 8.360 nan 0.000 0.438 15 S N 0.847 116.435 115.700 -0.187 0.000 2.557 15 S HA 0.591 5.061 4.470 -0.000 0.000 0.291 15 S C -1.511 172.879 174.600 -0.351 0.000 1.116 15 S CA -0.602 57.535 58.200 -0.104 0.000 0.992 15 S CB 0.283 63.438 63.200 -0.074 0.000 1.028 15 S HN 0.298 nan 8.310 nan 0.000 0.484 16 F N 2.171 122.129 119.950 0.012 0.000 2.518 16 F HA 0.424 4.951 4.527 -0.000 0.000 0.323 16 F C 0.084 175.890 175.800 0.010 0.000 1.129 16 F CA -0.780 57.227 58.000 0.012 0.000 0.920 16 F CB 1.781 40.790 39.000 0.015 0.000 1.160 16 F HN 0.449 nan 8.300 nan 0.000 0.440 17 E N 3.771 124.053 120.200 0.138 0.000 2.014 17 E HA 0.513 4.863 4.350 -0.000 0.000 0.275 17 E C -1.214 175.441 176.600 0.091 0.000 0.997 17 E CA -0.425 56.025 56.400 0.083 0.000 0.804 17 E CB 0.687 30.408 29.700 0.034 0.000 1.090 17 E HN 0.471 nan 8.360 nan 0.000 0.401 18 V N 1.074 121.036 119.914 0.080 0.000 3.126 18 V HA 0.739 4.859 4.120 -0.000 0.000 0.314 18 V C -0.566 175.551 176.094 0.038 0.000 1.138 18 V CA -1.014 61.322 62.300 0.059 0.000 1.034 18 V CB 1.940 33.797 31.823 0.056 0.000 1.075 18 V HN 0.496 nan 8.190 nan 0.000 0.442 19 E N 0.073 120.289 120.200 0.027 0.000 2.254 19 E HA 0.445 4.795 4.350 -0.000 0.000 0.261 19 E C 0.648 177.256 176.600 0.014 0.000 1.051 19 E CA -0.526 55.885 56.400 0.019 0.000 0.902 19 E CB 1.079 30.788 29.700 0.015 0.000 1.168 19 E HN 0.753 nan 8.360 nan 0.000 0.423 20 E N 0.419 120.625 120.200 0.010 0.000 2.085 20 E HA -0.284 4.066 4.350 -0.000 0.000 0.194 20 E C 1.749 178.350 176.600 0.002 0.000 0.994 20 E CA 1.337 57.740 56.400 0.005 0.000 0.801 20 E CB -0.130 29.572 29.700 0.003 0.000 0.743 20 E HN 0.574 nan 8.360 nan 0.000 0.453 21 A N 0.664 123.485 122.820 0.003 0.000 1.859 21 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 21 A C 2.467 180.050 177.584 -0.000 0.000 1.198 21 A CA 1.644 53.682 52.037 0.001 0.000 0.629 21 A CB -0.895 18.107 19.000 0.003 0.000 0.830 21 A HN 0.170 nan 8.150 nan 0.000 0.446 22 V N -0.394 119.522 119.914 0.003 0.000 2.407 22 V HA -0.216 3.904 4.120 -0.000 0.000 0.248 22 V C 2.978 179.070 176.094 -0.004 0.000 1.055 22 V CA 1.996 64.297 62.300 0.002 0.000 1.049 22 V CB -0.997 30.832 31.823 0.009 0.000 0.662 22 V HN 0.645 nan 8.190 nan 0.000 0.455 23 A N -0.646 122.173 122.820 -0.001 0.000 2.016 23 A HA 0.014 4.334 4.320 -0.000 0.000 0.217 23 A C 2.015 179.590 177.584 -0.016 0.000 1.162 23 A CA 1.014 53.047 52.037 -0.007 0.000 0.662 23 A CB -0.359 18.642 19.000 0.002 0.000 0.812 23 A HN 0.523 nan 8.150 nan 0.000 0.450 24 L N -0.352 120.863 121.223 -0.013 0.000 2.610 24 L HA -0.016 4.324 4.340 -0.000 0.000 0.232 24 L C 1.955 178.813 176.870 -0.021 0.000 1.149 24 L CA 0.338 55.167 54.840 -0.017 0.000 0.872 24 L CB -0.300 41.751 42.059 -0.013 0.000 0.992 24 L HN 0.422 nan 8.230 nan 0.000 0.447 25 E N -0.304 119.884 120.200 -0.020 0.000 2.338 25 E HA -0.097 4.253 4.350 -0.000 0.000 0.197 25 E C 0.939 177.521 176.600 -0.031 0.000 1.007 25 E CA 0.290 56.677 56.400 -0.021 0.000 0.849 25 E CB 0.221 29.911 29.700 -0.017 0.000 0.774 25 E HN 0.225 nan 8.360 nan 0.000 0.506 26 S N 0.449 116.125 115.700 -0.040 0.000 2.430 26 S HA 0.093 4.563 4.470 -0.000 0.000 0.289 26 S C 0.710 175.272 174.600 -0.064 0.000 1.143 26 S CA -0.485 57.679 58.200 -0.060 0.000 1.067 26 S CB 1.147 64.302 63.200 -0.075 0.000 0.964 26 S HN 0.057 nan 8.310 nan 0.000 0.485 27 Q N 2.887 122.647 119.800 -0.067 0.000 2.369 27 Q HA -0.032 4.307 4.340 -0.000 0.000 0.206 27 Q C 1.547 177.499 176.000 -0.080 0.000 0.963 27 Q CA 1.259 57.025 55.803 -0.061 0.000 0.894 27 Q CB -0.073 28.635 28.738 -0.050 0.000 0.965 27 Q HN 0.735 nan 8.270 nan 0.000 0.475 28 T N 1.032 115.514 114.554 -0.120 0.000 2.706 28 T HA -0.057 4.293 4.350 -0.000 0.000 0.255 28 T C 1.877 176.502 174.700 -0.126 0.000 1.048 28 T CA 0.798 62.800 62.100 -0.163 0.000 1.153 28 T CB -0.200 68.480 68.868 -0.313 0.000 0.865 28 T HN 0.149 nan 8.240 nan 0.000 0.414 29 I N 1.710 122.209 120.570 -0.119 0.000 2.113 29 I HA -0.202 3.968 4.170 -0.000 0.000 0.242 29 I C 1.838 177.926 176.117 -0.049 0.000 1.064 29 I CA 0.827 62.084 61.300 -0.072 0.000 1.320 29 I CB -0.673 37.294 38.000 -0.057 0.000 1.028 29 I HN 0.217 nan 8.210 nan 0.000 0.406 43 P HA 0.488 nan 4.420 nan 0.000 0.287 43 P C -0.780 176.580 177.300 0.100 0.000 1.281 43 P CA -0.225 62.918 63.100 0.073 0.000 0.781 43 P CB 1.235 32.971 31.700 0.060 0.000 0.903 44 L N 6.239 127.537 121.223 0.124 0.000 2.506 44 L HA 0.298 4.638 4.340 -0.000 0.000 0.247 44 L C -1.486 175.471 176.870 0.145 0.000 1.141 44 L CA -1.675 53.289 54.840 0.207 0.000 0.973 44 L CB 1.552 43.731 42.059 0.200 0.000 1.319 44 L HN 0.186 nan 8.230 nan 0.000 0.455 45 P HA -0.000 nan 4.420 nan 0.000 0.247 45 P C 0.240 177.472 177.300 -0.113 0.000 1.225 45 P CA 0.597 63.704 63.100 0.012 0.000 0.768 45 P CB 0.359 32.073 31.700 0.024 0.000 1.020 46 N N -0.614 117.908 118.700 -0.296 0.000 2.184 46 N HA 0.096 4.836 4.740 -0.000 0.000 0.206 46 N C 0.439 175.707 175.510 -0.404 0.000 1.151 46 N CA 0.134 52.840 53.050 -0.574 0.000 0.878 46 N CB 0.989 38.753 38.487 -1.205 0.000 1.014 46 N HN 0.060 nan 8.380 nan 0.000 0.512 100 E N 1.339 121.649 120.200 0.184 0.000 2.107 100 E HA -0.094 4.256 4.350 -0.000 0.000 0.191 100 E C 2.046 178.681 176.600 0.058 0.000 0.982 100 E CA 0.898 57.349 56.400 0.084 0.000 0.809 100 E CB 0.197 29.928 29.700 0.051 0.000 0.756 100 E HN 0.365 nan 8.360 nan 0.000 0.459 101 L N 0.827 122.091 121.223 0.068 0.000 2.046 101 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 101 L C 2.337 179.233 176.870 0.044 0.000 1.077 101 L CA 1.045 55.914 54.840 0.048 0.000 0.747 101 L CB -0.208 41.882 42.059 0.052 0.000 0.896 101 L HN 0.215 nan 8.230 nan 0.000 0.432 102 I N -0.480 120.118 120.570 0.047 0.000 2.179 102 I HA -0.346 3.823 4.170 -0.000 0.000 0.242 102 I C 2.398 178.525 176.117 0.016 0.000 1.088 102 I CA 1.279 62.588 61.300 0.015 0.000 1.357 102 I CB -0.298 37.682 38.000 -0.034 0.000 1.051 102 I HN 0.248 nan 8.210 nan 0.000 0.409 103 L N 0.616 121.850 121.223 0.018 0.000 2.079 103 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 103 L C 2.870 179.782 176.870 0.070 0.000 1.081 103 L CA 1.356 56.212 54.840 0.026 0.000 0.752 103 L CB -0.843 41.219 42.059 0.005 0.000 0.896 103 L HN 0.269 nan 8.230 nan 0.000 0.433 104 A N 0.177 123.037 122.820 0.067 0.000 1.873 104 A HA -0.117 4.203 4.320 -0.000 0.000 0.215 104 A C 2.592 180.237 177.584 0.101 0.000 1.186 104 A CA 1.587 53.689 52.037 0.107 0.000 0.616 104 A CB -0.708 18.326 19.000 0.057 0.000 0.823 104 A HN 0.373 nan 8.150 nan 0.000 0.442 105 A N 0.357 123.208 122.820 0.052 0.000 1.892 105 A HA -0.278 4.042 4.320 -0.000 0.000 0.218 105 A C 2.007 179.607 177.584 0.026 0.000 1.188 105 A CA 2.397 54.450 52.037 0.027 0.000 0.631 105 A CB -0.810 18.199 19.000 0.015 0.000 0.822 105 A HN 0.617 nan 8.150 nan 0.000 0.447 106 N N -1.510 117.217 118.700 0.045 0.000 2.106 106 N HA -0.196 4.544 4.740 -0.000 0.000 0.188 106 N C 1.653 177.201 175.510 0.064 0.000 1.029 106 N CA 1.982 55.057 53.050 0.042 0.000 0.848 106 N CB -0.512 38.000 38.487 0.041 0.000 1.007 106 N HN 0.550 nan 8.380 nan 0.000 0.423 107 Y N 0.527 120.816 120.300 -0.019 0.000 2.293 107 Y HA 0.060 4.610 4.550 -0.000 0.000 0.291 107 Y C 1.492 177.382 175.900 -0.017 0.000 1.137 107 Y CA 1.358 59.447 58.100 -0.017 0.000 1.202 107 Y CB -0.179 38.271 38.460 -0.016 0.000 0.990 107 Y HN 0.116 nan 8.280 nan 0.000 0.537 108 L N 0.522 121.625 121.223 -0.199 0.000 2.592 108 L HA 0.024 4.364 4.340 -0.000 0.000 0.227 108 L C 0.406 177.180 176.870 -0.160 0.000 1.127 108 L CA 0.281 54.960 54.840 -0.269 0.000 0.884 108 L CB -0.475 41.512 42.059 -0.119 0.000 1.065 108 L HN 0.197 nan 8.230 nan 0.000 0.457 109 N N 1.720 120.358 118.700 -0.104 0.000 2.688 109 N HA -0.191 4.549 4.740 -0.000 0.000 0.258 109 N C -0.380 175.100 175.510 -0.050 0.000 1.016 109 N CA 0.652 53.663 53.050 -0.065 0.000 0.747 109 N CB -0.826 37.617 38.487 -0.072 0.000 0.895 109 N HN 0.326 nan 8.380 nan 0.000 0.543 110 I N 0.985 121.533 120.570 -0.037 0.000 2.306 110 I HA 0.069 4.239 4.170 -0.000 0.000 0.288 110 I C 1.613 177.720 176.117 -0.017 0.000 1.036 110 I CA -0.374 60.910 61.300 -0.027 0.000 1.221 110 I CB 1.407 39.392 38.000 -0.024 0.000 1.385 110 I HN 0.061 nan 8.210 nan 0.000 0.472 111 K N 5.788 126.178 120.400 -0.017 0.000 2.026 111 K HA -0.189 4.130 4.320 -0.000 0.000 0.208 111 K C 1.633 178.228 176.600 -0.007 0.000 1.048 111 K CA 2.309 58.589 56.287 -0.012 0.000 0.929 111 K CB -0.011 32.482 32.500 -0.013 0.000 0.713 111 K HN 0.823 nan 8.250 nan 0.000 0.439 112 N N 0.449 119.146 118.700 -0.006 0.000 2.142 112 N HA -0.195 4.545 4.740 -0.000 0.000 0.186 112 N C 2.081 177.591 175.510 0.000 0.000 1.023 112 N CA 0.795 53.844 53.050 -0.002 0.000 0.852 112 N CB -0.353 38.133 38.487 -0.002 0.000 0.998 112 N HN 0.032 nan 8.380 nan 0.000 0.424 113 L N 0.985 122.208 121.223 -0.001 0.000 2.042 113 L HA -0.026 4.314 4.340 -0.000 0.000 0.210 113 L C 2.083 178.957 176.870 0.006 0.000 1.076 113 L CA 1.307 56.149 54.840 0.003 0.000 0.749 113 L CB -0.666 41.393 42.059 0.000 0.000 0.893 113 L HN 0.369 nan 8.230 nan 0.000 0.432 114 L N -0.947 120.277 121.223 0.002 0.000 2.027 114 L HA -0.202 4.138 4.340 -0.000 0.000 0.206 114 L C 2.224 179.096 176.870 0.003 0.000 1.074 114 L CA 1.906 56.748 54.840 0.002 0.000 0.745 114 L CB -0.680 41.377 42.059 -0.003 0.000 0.898 114 L HN 0.333 nan 8.230 nan 0.000 0.433 115 D N 0.017 120.418 120.400 0.002 0.000 2.106 115 D HA -0.236 4.404 4.640 -0.000 0.000 0.191 115 D C 2.328 178.634 176.300 0.010 0.000 0.997 115 D CA 1.332 55.334 54.000 0.004 0.000 0.834 115 D CB -0.337 40.465 40.800 0.003 0.000 0.956 115 D HN 0.301 nan 8.370 nan 0.000 0.448 116 L N 0.728 121.957 121.223 0.011 0.000 1.989 116 L HA -0.178 4.162 4.340 -0.000 0.000 0.211 116 L C 2.773 179.657 176.870 0.024 0.000 1.071 116 L CA 1.895 56.745 54.840 0.016 0.000 0.749 116 L CB -1.540 40.527 42.059 0.013 0.000 0.890 116 L HN 0.185 nan 8.230 nan 0.000 0.431 117 T N -2.781 111.787 114.554 0.024 0.000 2.720 117 T HA -0.222 4.128 4.350 -0.000 0.000 0.268 117 T C 1.980 176.702 174.700 0.036 0.000 1.037 117 T CA 1.559 63.680 62.100 0.035 0.000 1.144 117 T CB -0.974 67.913 68.868 0.031 0.000 0.864 117 T HN 0.329 nan 8.240 nan 0.000 0.444 118 C N 1.258 120.571 119.300 0.022 0.000 2.466 118 C HA 0.047 4.507 4.460 -0.000 0.000 0.278 118 C C 2.943 177.952 174.990 0.031 0.000 1.288 118 C CA 0.859 59.888 59.018 0.019 0.000 1.722 118 C CB -1.060 26.682 27.740 0.004 0.000 2.017 118 C HN 0.603 nan 8.230 nan 0.000 0.488 119 Q N 1.095 120.913 119.800 0.029 0.000 2.135 119 Q HA -0.150 4.190 4.340 -0.000 0.000 0.204 119 Q C 1.996 178.026 176.000 0.049 0.000 0.981 119 Q CA 2.353 58.176 55.803 0.033 0.000 0.856 119 Q CB -0.840 27.913 28.738 0.024 0.000 0.902 119 Q HN 0.594 nan 8.270 nan 0.000 0.425 120 T N -0.367 114.219 114.554 0.054 0.000 2.746 120 T HA -0.078 4.272 4.350 -0.000 0.000 0.267 120 T C 1.732 176.494 174.700 0.104 0.000 1.039 120 T CA 1.389 63.530 62.100 0.068 0.000 1.142 120 T CB -0.254 68.652 68.868 0.063 0.000 0.866 120 T HN 0.123 nan 8.240 nan 0.000 0.444 121 V N 1.638 121.626 119.914 0.123 0.000 2.358 121 V HA -0.119 4.000 4.120 -0.000 0.000 0.246 121 V C 2.867 179.086 176.094 0.208 0.000 1.047 121 V CA 1.558 63.980 62.300 0.202 0.000 1.035 121 V CB -1.165 30.761 31.823 0.172 0.000 0.658 121 V HN 0.505 nan 8.190 nan 0.000 0.452 122 A N 0.026 122.916 122.820 0.116 0.000 1.940 122 A HA -0.270 4.050 4.320 -0.000 0.000 0.219 122 A C 1.944 179.582 177.584 0.089 0.000 1.176 122 A CA 2.095 54.180 52.037 0.081 0.000 0.631 122 A CB -0.637 18.389 19.000 0.044 0.000 0.814 122 A HN 0.534 nan 8.150 nan 0.000 0.446 123 D N -0.620 119.833 120.400 0.089 0.000 2.178 123 D HA -0.119 4.521 4.640 -0.000 0.000 0.201 123 D C 1.805 178.169 176.300 0.107 0.000 0.980 123 D CA 1.163 55.211 54.000 0.080 0.000 0.842 123 D CB -0.335 40.503 40.800 0.064 0.000 0.948 123 D HN 0.495 nan 8.370 nan 0.000 0.472 124 M N -0.256 119.441 119.600 0.161 0.000 2.460 124 M HA -0.074 4.406 4.480 -0.000 0.000 0.263 124 M C 1.390 177.843 176.300 0.254 0.000 1.071 124 M CA 0.631 56.059 55.300 0.213 0.000 1.096 124 M CB 0.318 33.079 32.600 0.267 0.000 1.408 124 M HN 0.020 nan 8.290 nan 0.000 0.463 125 I N -0.510 120.175 120.570 0.192 0.000 2.512 125 I HA -0.002 4.168 4.170 -0.000 0.000 0.247 125 I C 0.670 176.826 176.117 0.066 0.000 1.094 125 I CA 0.575 61.937 61.300 0.103 0.000 1.427 125 I CB -0.950 37.061 38.000 0.018 0.000 1.149 125 I HN 0.063 nan 8.210 nan 0.000 0.438 126 K N 1.645 122.079 120.400 0.056 0.000 2.504 126 K HA 0.108 4.428 4.320 -0.000 0.000 0.278 126 K C 1.107 177.732 176.600 0.041 0.000 1.025 126 K CA 1.006 57.317 56.287 0.039 0.000 1.093 126 K CB -0.180 32.342 32.500 0.037 0.000 0.873 126 K HN 0.562 nan 8.250 nan 0.000 0.483 127 G N 2.276 111.095 108.800 0.033 0.000 2.176 127 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.253 127 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.253 127 G C -0.146 174.775 174.900 0.036 0.000 0.979 127 G CA -0.022 45.098 45.100 0.032 0.000 0.641 127 G HN 0.514 nan 8.290 nan 0.000 0.530 128 K N 1.470 121.894 120.400 0.041 0.000 2.130 128 K HA 0.520 4.840 4.320 -0.000 0.000 0.268 128 K C 1.049 177.669 176.600 0.034 0.000 0.983 128 K CA 0.160 56.475 56.287 0.045 0.000 0.893 128 K CB 1.199 33.739 32.500 0.067 0.000 1.066 128 K HN 0.345 nan 8.250 nan 0.000 0.450 129 T N -0.576 113.999 114.554 0.035 0.000 2.766 129 T HA 0.117 4.467 4.350 -0.000 0.000 0.295 129 T C -1.802 172.916 174.700 0.030 0.000 1.024 129 T CA -1.460 60.657 62.100 0.029 0.000 1.018 129 T CB 0.722 69.607 68.868 0.028 0.000 1.002 129 T HN 0.215 nan 8.240 nan 0.000 0.532 130 P HA -0.136 nan 4.420 nan 0.000 0.215 130 P C 1.542 178.869 177.300 0.046 0.000 1.163 130 P CA 1.271 64.391 63.100 0.033 0.000 0.894 130 P CB 0.022 31.744 31.700 0.037 0.000 0.791 131 E N 0.365 120.593 120.200 0.047 0.000 2.085 131 E HA -0.231 4.119 4.350 -0.000 0.000 0.194 131 E C 1.797 178.435 176.600 0.064 0.000 0.994 131 E CA 1.774 58.206 56.400 0.053 0.000 0.801 131 E CB -0.705 29.021 29.700 0.044 0.000 0.743 131 E HN 0.358 nan 8.360 nan 0.000 0.453 132 E N -0.135 120.104 120.200 0.064 0.000 2.072 132 E HA -0.095 4.255 4.350 -0.000 0.000 0.190 132 E C 2.397 179.072 176.600 0.126 0.000 0.982 132 E CA 1.020 57.470 56.400 0.083 0.000 0.803 132 E CB -0.251 29.493 29.700 0.073 0.000 0.755 132 E HN 0.301 nan 8.360 nan 0.000 0.453 133 I N 2.038 122.671 120.570 0.103 0.000 2.151 133 I HA -0.343 3.827 4.170 -0.000 0.000 0.243 133 I C 2.793 179.006 176.117 0.161 0.000 1.080 133 I CA 1.820 63.180 61.300 0.101 0.000 1.339 133 I CB -0.346 37.626 38.000 -0.047 0.000 1.039 133 I HN 0.141 nan 8.210 nan 0.000 0.409 134 R N -0.085 120.478 120.500 0.104 0.000 2.153 134 R HA -0.031 4.309 4.340 -0.000 0.000 0.218 134 R C 1.997 178.390 176.300 0.156 0.000 1.072 134 R CA 1.368 57.542 56.100 0.123 0.000 0.990 134 R CB -1.086 29.258 30.300 0.074 0.000 0.889 134 R HN 0.136 nan 8.270 nan 0.000 0.452 135 T N 1.542 116.175 114.554 0.132 0.000 2.607 135 T HA -0.190 4.160 4.350 -0.000 0.000 0.267 135 T C 1.905 176.683 174.700 0.130 0.000 1.049 135 T CA 2.619 64.784 62.100 0.108 0.000 1.162 135 T CB -0.488 68.429 68.868 0.081 0.000 0.863 135 T HN 0.646 nan 8.240 nan 0.000 0.424 136 T N -0.163 114.506 114.554 0.191 0.000 2.867 136 T HA 0.023 4.373 4.350 -0.000 0.000 0.268 136 T C 1.475 176.208 174.700 0.054 0.000 1.057 136 T CA 0.872 63.044 62.100 0.119 0.000 1.136 136 T CB -0.587 68.357 68.868 0.126 0.000 0.874 136 T HN 0.419 nan 8.240 nan 0.000 0.466 137 F N 1.306 121.312 119.950 0.094 0.000 2.693 137 F HA 0.399 4.926 4.527 -0.000 0.000 0.303 137 F C 0.921 176.793 175.800 0.120 0.000 1.097 137 F CA -0.759 57.339 58.000 0.164 0.000 1.330 137 F CB -0.289 38.813 39.000 0.170 0.000 1.067 137 F HN 0.038 nan 8.300 nan 0.000 0.565 138 N N 2.152 120.978 118.700 0.211 0.000 2.688 138 N HA -0.235 4.505 4.740 -0.000 0.000 0.258 138 N C -0.789 174.798 175.510 0.128 0.000 1.016 138 N CA 0.409 53.538 53.050 0.132 0.000 0.747 138 N CB -1.180 37.355 38.487 0.082 0.000 0.895 138 N HN 0.346 nan 8.380 nan 0.000 0.543 139 I N 0.550 121.198 120.570 0.130 0.000 2.460 139 I HA 0.321 4.491 4.170 -0.000 0.000 0.298 139 I C 0.447 176.596 176.117 0.054 0.000 0.989 139 I CA -1.024 60.325 61.300 0.081 0.000 1.173 139 I CB 1.474 39.514 38.000 0.065 0.000 1.338 139 I HN 0.165 nan 8.210 nan 0.000 0.456 140 K N 3.826 124.243 120.400 0.028 0.000 2.164 140 K HA 0.362 4.682 4.320 -0.000 0.000 0.258 140 K C -0.376 176.227 176.600 0.005 0.000 0.951 140 K CA -0.733 55.567 56.287 0.021 0.000 0.844 140 K CB 0.777 33.286 32.500 0.014 0.000 1.099 140 K HN 0.298 nan 8.250 nan 0.000 0.435 141 N N 2.553 121.269 118.700 0.027 0.000 2.438 141 N HA -0.047 4.693 4.740 -0.000 0.000 0.267 141 N C -0.717 174.792 175.510 -0.001 0.000 1.222 141 N CA -0.028 53.048 53.050 0.044 0.000 0.930 141 N CB 0.494 39.039 38.487 0.097 0.000 1.083 141 N HN 0.804 nan 8.380 nan 0.000 0.476 142 D N 2.776 123.116 120.400 -0.100 0.000 2.440 142 D HA 0.025 4.665 4.640 -0.000 0.000 0.216 142 D C -0.137 176.062 176.300 -0.169 0.000 1.150 142 D CA -0.241 53.677 54.000 -0.136 0.000 0.832 142 D CB -0.748 39.948 40.800 -0.174 0.000 0.992 142 D HN 0.246 nan 8.370 nan 0.000 0.502 143 F N 2.406 122.351 119.950 -0.008 0.000 2.438 143 F HA 0.199 4.726 4.527 -0.000 0.000 0.356 143 F C 1.668 177.462 175.800 -0.010 0.000 1.099 143 F CA -0.749 57.244 58.000 -0.011 0.000 1.185 143 F CB 0.992 39.984 39.000 -0.013 0.000 1.115 143 F HN -0.210 nan 8.300 nan 0.000 0.526 144 T N 1.437 116.098 114.554 0.178 0.000 2.903 144 T HA 0.070 4.420 4.350 -0.000 0.000 0.314 144 T C -1.821 172.933 174.700 0.090 0.000 1.078 144 T CA -1.398 60.763 62.100 0.101 0.000 1.114 144 T CB 1.013 69.920 68.868 0.064 0.000 0.987 144 T HN 0.315 nan 8.240 nan 0.000 0.548 145 P HA -0.125 nan 4.420 nan 0.000 0.216 145 P C 1.427 178.722 177.300 -0.008 0.000 1.154 145 P CA 1.303 64.415 63.100 0.020 0.000 0.865 145 P CB 0.077 31.784 31.700 0.012 0.000 0.789 146 E N -0.511 119.688 120.200 -0.002 0.000 2.051 146 E HA -0.197 4.153 4.350 -0.000 0.000 0.192 146 E C 2.028 178.605 176.600 -0.039 0.000 0.991 146 E CA 1.084 57.470 56.400 -0.023 0.000 0.799 146 E CB -0.352 29.340 29.700 -0.013 0.000 0.748 146 E HN 0.381 nan 8.360 nan 0.000 0.449 147 E N 0.639 120.842 120.200 0.005 0.000 2.049 147 E HA -0.280 4.070 4.350 -0.000 0.000 0.198 147 E C 2.112 178.604 176.600 -0.181 0.000 1.007 147 E CA 1.378 57.782 56.400 0.007 0.000 0.809 147 E CB -0.112 29.713 29.700 0.207 0.000 0.749 147 E HN 0.237 nan 8.360 nan 0.000 0.450 148 E N 0.644 120.709 120.200 -0.224 0.000 2.209 148 E HA -0.259 4.091 4.350 -0.000 0.000 0.196 148 E C 2.034 178.465 176.600 -0.281 0.000 0.993 148 E CA 1.192 57.336 56.400 -0.427 0.000 0.819 148 E CB 0.075 29.628 29.700 -0.245 0.000 0.745 148 E HN 0.263 nan 8.360 nan 0.000 0.477 149 E N 0.557 120.649 120.200 -0.179 0.000 2.028 149 E HA -0.241 4.109 4.350 -0.000 0.000 0.191 149 E C 2.058 178.537 176.600 -0.202 0.000 0.988 149 E CA 1.146 57.451 56.400 -0.159 0.000 0.799 149 E CB -0.080 29.552 29.700 -0.114 0.000 0.755 149 E HN 0.254 nan 8.360 nan 0.000 0.447 150 E N -0.133 119.955 120.200 -0.188 0.000 2.110 150 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 150 E C 2.108 178.590 176.600 -0.197 0.000 0.988 150 E CA 1.352 57.638 56.400 -0.191 0.000 0.804 150 E CB 0.210 29.833 29.700 -0.128 0.000 0.745 150 E HN 0.204 nan 8.360 nan 0.000 0.458 151 V N 0.743 120.528 119.914 -0.214 0.000 2.323 151 V HA -0.203 3.917 4.120 -0.000 0.000 0.244 151 V C 2.540 178.537 176.094 -0.163 0.000 1.041 151 V CA 1.888 64.073 62.300 -0.192 0.000 1.025 151 V CB -0.545 31.091 31.823 -0.312 0.000 0.656 151 V HN 0.233 nan 8.190 nan 0.000 0.451 152 R N 0.270 120.650 120.500 -0.200 0.000 2.105 152 R HA -0.230 4.110 4.340 -0.000 0.000 0.239 152 R C 2.486 178.702 176.300 -0.140 0.000 1.135 152 R CA 2.098 58.115 56.100 -0.138 0.000 0.967 152 R CB -0.264 29.958 30.300 -0.130 0.000 0.861 152 R HN 0.476 nan 8.270 nan 0.000 0.442 153 R N 0.459 120.799 120.500 -0.266 0.000 2.066 153 R HA -0.159 4.181 4.340 -0.000 0.000 0.232 153 R C 2.147 178.173 176.300 -0.456 0.000 1.131 153 R CA 1.986 57.767 56.100 -0.531 0.000 0.955 153 R CB -0.241 29.599 30.300 -0.767 0.000 0.851 153 R HN 0.330 nan 8.270 nan 0.000 0.432 154 E N 0.019 120.057 120.200 -0.271 0.000 2.051 154 E HA -0.209 4.141 4.350 -0.000 0.000 0.192 154 E C 1.529 178.129 176.600 0.000 0.000 0.991 154 E CA 1.416 57.736 56.400 -0.133 0.000 0.799 154 E CB -0.003 29.685 29.700 -0.019 0.000 0.748 154 E HN 0.350 nan 8.360 nan 0.000 0.449 155 N N 0.626 119.388 118.700 0.103 0.000 2.036 155 N HA -0.207 4.533 4.740 -0.000 0.000 0.195 155 N C 1.798 177.401 175.510 0.154 0.000 1.037 155 N CA 1.622 54.796 53.050 0.206 0.000 0.855 155 N CB -0.271 38.275 38.487 0.097 0.000 1.033 155 N HN 0.338 nan 8.380 nan 0.000 0.423 156 Q N -1.607 118.264 119.800 0.119 0.000 2.163 156 Q HA -0.024 4.316 4.340 -0.000 0.000 0.198 156 Q C 1.719 177.881 176.000 0.270 0.000 0.954 156 Q CA 0.707 56.625 55.803 0.191 0.000 0.851 156 Q CB -0.063 28.810 28.738 0.226 0.000 0.928 156 Q HN 0.430 nan 8.270 nan 0.000 0.459 157 W N 0.183 121.427 121.300 -0.093 0.000 2.453 157 W HA 0.115 4.775 4.660 -0.000 0.000 0.289 157 W C 2.111 178.512 176.519 -0.196 0.000 1.215 157 W CA 0.892 58.164 57.345 -0.121 0.000 1.297 157 W CB -0.418 28.972 29.460 -0.117 0.000 1.113 157 W HN 0.128 nan 8.180 nan 0.000 0.551 158 A N -2.411 120.345 122.820 -0.108 0.000 2.035 158 A HA 0.229 4.549 4.320 -0.000 0.000 0.208 158 A C 1.254 178.498 177.584 -0.566 0.000 1.206 158 A CA 0.568 52.298 52.037 -0.512 0.000 0.773 158 A CB -0.494 17.885 19.000 -1.034 0.000 0.878 158 A HN 0.180 nan 8.150 nan 0.000 0.469 159 F N -0.506 119.482 119.950 0.064 0.000 2.729 159 F HA 0.368 4.895 4.527 -0.000 0.000 0.315 159 F C 0.710 176.530 175.800 0.033 0.000 1.102 159 F CA -0.216 57.807 58.000 0.038 0.000 1.204 159 F CB 0.727 39.742 39.000 0.025 0.000 1.052 159 F HN 0.137 nan 8.300 nan 0.000 0.551 160 E N 0.000 120.292 120.200 0.154 0.000 2.725 160 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 160 E CA 0.000 56.465 56.400 0.108 0.000 0.976 160 E CB 0.000 29.759 29.700 0.099 0.000 0.812 160 E HN 0.000 nan 8.360 nan 0.000 0.440