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 1ljt_1_C DATA FIRST_RESID 1 DATA SEQUENCE PMFIVNTNVP RASVPDGFLS ELTQQLAQAT GKPPQYIAVH VVPDQLMAFG DATA SEQUENCE GSSEPCALCS LHSIGKIGGA QNRSYSKLLC GLLAERLRIS PDRVYINYYD DATA SEQUENCE MNAANVGWNN STFA 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.350 177.300 0.083 0.000 1.155 1 P CA 0.000 63.118 63.100 0.030 0.000 0.800 1 P CB 0.000 31.705 31.700 0.008 0.000 0.726 2 M N 2.046 121.733 119.600 0.145 0.000 2.197 2 M HA 0.639 5.119 4.480 0.000 0.000 0.301 2 M C -1.981 174.485 176.300 0.276 0.000 0.987 2 M CA -0.645 54.756 55.300 0.168 0.000 0.921 2 M CB 1.406 34.065 32.600 0.098 0.000 1.569 2 M HN 0.410 nan 8.290 nan 0.000 0.431 3 F N 6.849 126.843 119.950 0.073 0.000 2.493 3 F HA 0.671 5.198 4.527 0.000 0.000 0.329 3 F C -1.560 174.283 175.800 0.073 0.000 1.126 3 F CA -0.890 57.144 58.000 0.057 0.000 0.937 3 F CB 1.023 40.019 39.000 -0.007 0.000 1.146 3 F HN 0.368 nan 8.300 nan 0.000 0.442 4 I N 6.882 127.085 120.570 -0.612 0.000 2.509 4 I HA 0.508 4.678 4.170 0.000 0.000 0.293 4 I C -0.957 174.688 176.117 -0.786 0.000 1.020 4 I CA -1.075 59.925 61.300 -0.500 0.000 1.088 4 I CB 1.500 39.364 38.000 -0.228 0.000 1.267 4 I HN 0.275 nan 8.210 nan 0.000 0.430 5 V N 5.269 124.869 119.914 -0.523 0.000 2.483 5 V HA 0.416 4.536 4.120 0.000 0.000 0.297 5 V C -0.421 175.561 176.094 -0.186 0.000 1.027 5 V CA -0.718 61.392 62.300 -0.317 0.000 0.855 5 V CB 1.777 33.545 31.823 -0.091 0.000 0.995 5 V HN 0.704 nan 8.190 nan 0.000 0.424 6 N N 2.023 120.648 118.700 -0.125 0.000 2.408 6 N HA 0.740 5.480 4.740 0.000 0.000 0.280 6 N C -0.561 174.936 175.510 -0.022 0.000 1.002 6 N CA -0.277 52.723 53.050 -0.083 0.000 0.907 6 N CB 2.093 40.539 38.487 -0.069 0.000 1.161 6 N HN 0.746 nan 8.380 nan 0.000 0.488 7 T N 0.008 114.554 114.554 -0.013 0.000 2.894 7 T HA 0.251 4.601 4.350 0.000 0.000 0.309 7 T C -0.142 174.558 174.700 -0.000 0.000 1.208 7 T CA -0.780 61.321 62.100 0.003 0.000 1.016 7 T CB 0.686 69.556 68.868 0.004 0.000 1.192 7 T HN 0.610 nan 8.240 nan 0.000 0.491 8 N N 1.965 120.667 118.700 0.002 0.000 2.412 8 N HA 0.055 4.795 4.740 0.000 0.000 0.184 8 N C 0.534 176.038 175.510 -0.009 0.000 1.101 8 N CA 0.027 53.077 53.050 0.001 0.000 0.881 8 N CB -0.367 38.124 38.487 0.007 0.000 0.969 8 N HN 0.315 nan 8.380 nan 0.000 0.459 9 V N 2.451 122.354 119.914 -0.018 0.000 2.673 9 V HA 0.092 4.212 4.120 0.000 0.000 0.303 9 V C -1.913 174.167 176.094 -0.024 0.000 1.046 9 V CA -0.914 61.368 62.300 -0.030 0.000 1.126 9 V CB 0.565 32.358 31.823 -0.050 0.000 0.934 9 V HN 0.156 nan 8.190 nan 0.000 0.487 10 P HA 0.147 nan 4.420 nan 0.000 0.272 10 P C 0.466 177.756 177.300 -0.016 0.000 1.223 10 P CA -0.423 62.668 63.100 -0.016 0.000 0.784 10 P CB 0.524 32.215 31.700 -0.016 0.000 0.923 11 R N 3.542 124.040 120.500 -0.004 0.000 2.103 11 R HA -0.193 4.147 4.340 0.000 0.000 0.242 11 R C 1.841 178.139 176.300 -0.003 0.000 1.142 11 R CA 2.434 58.537 56.100 0.004 0.000 0.960 11 R CB -1.730 28.578 30.300 0.014 0.000 0.858 11 R HN 0.506 nan 8.270 nan 0.000 0.439 12 A N -0.763 122.052 122.820 -0.007 0.000 2.125 12 A HA -0.046 4.275 4.320 0.000 0.000 0.219 12 A C 1.886 179.455 177.584 -0.026 0.000 1.156 12 A CA 1.643 53.673 52.037 -0.011 0.000 0.671 12 A CB -0.345 18.650 19.000 -0.009 0.000 0.794 12 A HN 0.413 nan 8.150 nan 0.000 0.459 13 S N -0.673 115.003 115.700 -0.040 0.000 2.593 13 S HA 0.174 4.644 4.470 0.000 0.000 0.217 13 S C 0.308 174.842 174.600 -0.110 0.000 0.966 13 S CA -0.105 58.056 58.200 -0.066 0.000 0.914 13 S CB 0.080 63.239 63.200 -0.068 0.000 0.776 13 S HN 0.216 nan 8.310 nan 0.000 0.523 14 V N 4.876 124.734 119.914 -0.093 0.000 2.368 14 V HA 0.252 4.372 4.120 0.000 0.000 0.266 14 V C -2.213 173.838 176.094 -0.073 0.000 1.045 14 V CA -2.176 60.041 62.300 -0.138 0.000 0.899 14 V CB 0.306 32.110 31.823 -0.032 0.000 1.006 14 V HN 0.141 nan 8.190 nan 0.000 0.470 15 P HA 0.091 nan 4.420 nan 0.000 0.267 15 P C 0.216 177.565 177.300 0.081 0.000 1.200 15 P CA -0.020 63.076 63.100 -0.007 0.000 0.772 15 P CB 0.832 32.528 31.700 -0.007 0.000 0.855 16 D N 0.988 121.429 120.400 0.068 0.000 2.348 16 D HA 0.002 4.642 4.640 0.000 0.000 0.216 16 D C 1.746 178.107 176.300 0.101 0.000 0.970 16 D CA 1.167 55.214 54.000 0.079 0.000 0.889 16 D CB -0.274 40.556 40.800 0.051 0.000 0.912 16 D HN 0.556 nan 8.370 nan 0.000 0.524 17 G N -1.208 107.664 108.800 0.119 0.000 3.502 17 G HA2 -0.047 3.914 3.960 0.000 0.000 0.267 17 G HA3 -0.047 3.914 3.960 0.000 0.000 0.267 17 G C 0.809 175.809 174.900 0.166 0.000 1.090 17 G CA -0.410 44.757 45.100 0.112 0.000 0.795 17 G HN 0.092 nan 8.290 nan 0.000 0.535 18 F N 1.281 121.251 119.950 0.034 0.000 2.095 18 F HA -0.060 4.468 4.527 0.001 0.000 0.298 18 F C 2.208 178.043 175.800 0.058 0.000 1.104 18 F CA 1.079 59.106 58.000 0.045 0.000 1.232 18 F CB -0.079 38.951 39.000 0.050 0.000 0.987 18 F HN 0.112 nan 8.300 nan 0.000 0.475 19 L N -0.471 120.757 121.223 0.009 0.000 2.083 19 L HA -0.191 4.150 4.340 0.000 0.000 0.209 19 L C 2.596 179.422 176.870 -0.073 0.000 1.083 19 L CA 1.755 56.550 54.840 -0.075 0.000 0.752 19 L CB -1.370 40.705 42.059 0.026 0.000 0.899 19 L HN 0.035 nan 8.230 nan 0.000 0.433 20 S N -1.052 114.635 115.700 -0.020 0.000 2.368 20 S HA -0.219 4.251 4.470 0.000 0.000 0.224 20 S C 1.954 176.529 174.600 -0.042 0.000 1.029 20 S CA 1.282 59.471 58.200 -0.018 0.000 0.988 20 S CB -0.168 63.037 63.200 0.009 0.000 0.838 20 S HN 0.502 nan 8.310 nan 0.000 0.462 21 E N 0.937 121.112 120.200 -0.041 0.000 2.077 21 E HA -0.129 4.221 4.350 0.000 0.000 0.193 21 E C 1.995 178.523 176.600 -0.120 0.000 0.989 21 E CA 0.892 57.264 56.400 -0.047 0.000 0.800 21 E CB -0.158 29.553 29.700 0.019 0.000 0.746 21 E HN 0.404 nan 8.360 nan 0.000 0.452 22 L N 0.378 121.460 121.223 -0.235 0.000 2.046 22 L HA -0.190 4.150 4.340 0.000 0.000 0.208 22 L C 2.662 179.431 176.870 -0.168 0.000 1.077 22 L CA 1.631 56.309 54.840 -0.269 0.000 0.747 22 L CB -0.543 41.302 42.059 -0.357 0.000 0.896 22 L HN 0.237 nan 8.230 nan 0.000 0.432 23 T N -1.187 113.300 114.554 -0.112 0.000 2.684 23 T HA -0.213 4.137 4.350 0.000 0.000 0.267 23 T C 1.913 176.569 174.700 -0.073 0.000 1.036 23 T CA 1.164 63.221 62.100 -0.071 0.000 1.148 23 T CB -0.138 68.704 68.868 -0.043 0.000 0.863 23 T HN 0.282 nan 8.240 nan 0.000 0.436 24 Q N 0.842 120.603 119.800 -0.066 0.000 2.079 24 Q HA -0.033 4.307 4.340 0.000 0.000 0.200 24 Q C 2.578 178.543 176.000 -0.058 0.000 0.974 24 Q CA 1.197 56.969 55.803 -0.053 0.000 0.840 24 Q CB -0.431 28.285 28.738 -0.037 0.000 0.898 24 Q HN 0.527 nan 8.270 nan 0.000 0.430 25 Q N 0.253 120.009 119.800 -0.073 0.000 2.079 25 Q HA -0.021 4.319 4.340 0.000 0.000 0.200 25 Q C 2.356 178.302 176.000 -0.091 0.000 0.974 25 Q CA 0.804 56.563 55.803 -0.073 0.000 0.840 25 Q CB -0.203 28.485 28.738 -0.083 0.000 0.898 25 Q HN 0.373 nan 8.270 nan 0.000 0.430 26 L N 0.105 121.244 121.223 -0.139 0.000 2.141 26 L HA -0.126 4.214 4.340 0.000 0.000 0.209 26 L C 2.414 179.222 176.870 -0.105 0.000 1.094 26 L CA 0.885 55.622 54.840 -0.171 0.000 0.763 26 L CB -0.502 41.423 42.059 -0.222 0.000 0.908 26 L HN 0.115 nan 8.230 nan 0.000 0.437 27 A N -0.453 122.323 122.820 -0.074 0.000 1.902 27 A HA -0.238 4.082 4.320 0.000 0.000 0.217 27 A C 2.214 179.781 177.584 -0.028 0.000 1.181 27 A CA 1.453 53.461 52.037 -0.048 0.000 0.623 27 A CB -0.399 18.570 19.000 -0.052 0.000 0.818 27 A HN 0.459 nan 8.150 nan 0.000 0.443 28 Q N -0.645 119.139 119.800 -0.026 0.000 2.079 28 Q HA -0.088 4.253 4.340 0.000 0.000 0.200 28 Q C 2.457 178.468 176.000 0.018 0.000 0.974 28 Q CA 1.335 57.134 55.803 -0.007 0.000 0.840 28 Q CB -0.382 28.351 28.738 -0.010 0.000 0.898 28 Q HN 0.674 nan 8.270 nan 0.000 0.430 29 A N 1.091 123.929 122.820 0.030 0.000 1.877 29 A HA -0.181 4.140 4.320 0.000 0.000 0.216 29 A C 2.311 180.012 177.584 0.195 0.000 1.186 29 A CA 2.016 54.126 52.037 0.121 0.000 0.620 29 A CB -0.908 18.181 19.000 0.148 0.000 0.822 29 A HN 0.525 nan 8.150 nan 0.000 0.443 30 T N -4.642 109.965 114.554 0.089 0.000 3.054 30 T HA 0.371 4.721 4.350 0.000 0.000 0.259 30 T C 1.525 176.263 174.700 0.064 0.000 1.092 30 T CA 1.181 63.338 62.100 0.096 0.000 1.121 30 T CB -0.028 68.824 68.868 -0.027 0.000 0.912 30 T HN 1.752 nan 8.240 nan 0.000 0.489 31 G N 1.559 110.380 108.800 0.036 0.000 2.159 31 G HA2 -0.222 3.738 3.960 0.000 0.000 0.256 31 G HA3 -0.222 3.738 3.960 0.000 0.000 0.256 31 G C 0.014 174.928 174.900 0.023 0.000 0.977 31 G CA 0.095 45.209 45.100 0.024 0.000 0.652 31 G HN 0.611 nan 8.290 nan 0.000 0.531 32 K N 0.793 121.209 120.400 0.026 0.000 2.143 32 K HA 0.422 4.742 4.320 0.000 0.000 0.272 32 K C -2.523 174.095 176.600 0.029 0.000 1.001 32 K CA -1.911 54.416 56.287 0.065 0.000 0.915 32 K CB 1.277 33.821 32.500 0.074 0.000 1.047 32 K HN 0.008 nan 8.250 nan 0.000 0.458 33 P HA 0.018 nan 4.420 nan 0.000 0.266 33 P C -1.953 175.211 177.300 -0.227 0.000 1.195 33 P CA -0.923 62.059 63.100 -0.197 0.000 0.768 33 P CB 0.187 31.616 31.700 -0.452 0.000 0.838 34 P HA -0.245 nan 4.420 nan 0.000 0.217 34 P C 1.503 178.715 177.300 -0.148 0.000 1.148 34 P CA 1.441 64.467 63.100 -0.124 0.000 0.828 34 P CB -0.327 31.315 31.700 -0.096 0.000 0.783 35 Q N -1.422 118.221 119.800 -0.261 0.000 2.291 35 Q HA -0.187 4.154 4.340 0.000 0.000 0.206 35 Q C 0.988 176.881 176.000 -0.178 0.000 0.976 35 Q CA 1.664 57.322 55.803 -0.240 0.000 0.875 35 Q CB -1.144 27.409 28.738 -0.308 0.000 0.927 35 Q HN 0.335 nan 8.270 nan 0.000 0.450 36 Y N 0.800 121.047 120.300 -0.087 0.000 2.482 36 Y HA 0.267 4.817 4.550 0.000 0.000 0.270 36 Y C 0.981 176.829 175.900 -0.086 0.000 1.152 36 Y CA -1.114 56.906 58.100 -0.134 0.000 1.292 36 Y CB 0.370 38.705 38.460 -0.209 0.000 1.070 36 Y HN -0.011 nan 8.280 nan 0.000 0.528 37 I N 1.330 121.937 120.570 0.062 0.000 2.416 37 I HA 0.328 4.498 4.170 0.000 0.000 0.288 37 I C 0.414 176.563 176.117 0.054 0.000 1.051 37 I CA -0.662 60.664 61.300 0.044 0.000 1.375 37 I CB 0.210 38.211 38.000 0.003 0.000 1.407 37 I HN -0.013 nan 8.210 nan 0.000 0.516 38 A N 7.133 129.998 122.820 0.074 0.000 2.318 38 A HA 0.752 5.073 4.320 0.000 0.000 0.324 38 A C -0.595 177.054 177.584 0.107 0.000 1.170 38 A CA -0.482 51.603 52.037 0.080 0.000 0.810 38 A CB 1.446 20.494 19.000 0.080 0.000 1.198 38 A HN 0.455 nan 8.150 nan 0.000 0.484 39 V N 2.657 122.631 119.914 0.101 0.000 2.735 39 V HA 0.493 4.613 4.120 0.000 0.000 0.310 39 V C -0.534 175.655 176.094 0.158 0.000 1.061 39 V CA -0.439 61.946 62.300 0.142 0.000 0.913 39 V CB 1.885 33.767 31.823 0.099 0.000 1.005 39 V HN 1.002 nan 8.190 nan 0.000 0.428 40 H N 2.736 121.813 119.070 0.011 0.000 2.934 40 H HA 0.702 5.258 4.556 -0.000 0.000 0.340 40 H C -1.964 173.351 175.328 -0.022 0.000 1.008 40 H CA -0.535 55.509 56.048 -0.007 0.000 1.317 40 H CB 2.058 31.805 29.762 -0.025 0.000 1.670 40 H HN 0.463 nan 8.280 nan 0.000 0.516 41 V N 6.266 126.271 119.914 0.153 0.000 2.448 41 V HA 0.239 4.359 4.120 0.000 0.000 0.295 41 V C -0.378 175.719 176.094 0.004 0.000 1.025 41 V CA -0.731 61.601 62.300 0.053 0.000 0.859 41 V CB 1.612 33.560 31.823 0.208 0.000 0.988 41 V HN 0.528 nan 8.190 nan 0.000 0.431 42 V N 7.390 127.240 119.914 -0.105 0.000 2.305 42 V HA 0.409 4.530 4.120 0.000 0.000 0.275 42 V C -2.095 173.982 176.094 -0.027 0.000 1.020 42 V CA -1.319 60.934 62.300 -0.078 0.000 0.811 42 V CB 1.302 33.023 31.823 -0.170 0.000 1.031 42 V HN 0.708 nan 8.190 nan 0.000 0.439 43 P HA 0.382 nan 4.420 nan 0.000 0.301 43 P C -0.319 176.983 177.300 0.003 0.000 1.309 43 P CA -0.156 62.947 63.100 0.005 0.000 0.782 43 P CB 0.923 32.630 31.700 0.012 0.000 1.282 44 D N -2.528 117.872 120.400 0.001 0.000 2.911 44 D HA -0.118 4.522 4.640 0.000 0.000 0.227 44 D C -0.091 176.211 176.300 0.004 0.000 1.164 44 D CA 1.045 55.046 54.000 0.002 0.000 0.782 44 D CB -0.769 40.035 40.800 0.006 0.000 1.094 44 D HN 0.378 nan 8.370 nan 0.000 0.425 45 Q N 0.058 119.860 119.800 0.002 0.000 2.299 45 Q HA 0.362 4.702 4.340 0.000 0.000 0.246 45 Q C 0.705 176.710 176.000 0.009 0.000 0.935 45 Q CA -0.336 55.469 55.803 0.004 0.000 0.887 45 Q CB 1.279 30.017 28.738 0.001 0.000 1.223 45 Q HN 0.373 nan 8.270 nan 0.000 0.439 46 L N 5.013 126.242 121.223 0.010 0.000 2.312 46 L HA 0.310 4.650 4.340 0.000 0.000 0.287 46 L C -0.412 176.469 176.870 0.019 0.000 1.091 46 L CA 0.110 54.958 54.840 0.013 0.000 0.846 46 L CB -0.197 41.868 42.059 0.011 0.000 1.219 46 L HN 0.608 nan 8.230 nan 0.000 0.439 47 M N 3.638 123.254 119.600 0.026 0.000 2.622 47 M HA 0.862 5.342 4.480 0.000 0.000 0.276 47 M C -1.549 174.782 176.300 0.051 0.000 1.265 47 M CA -0.795 54.528 55.300 0.039 0.000 0.850 47 M CB 2.308 34.939 32.600 0.050 0.000 1.720 47 M HN 0.295 nan 8.290 nan 0.000 0.465 48 A N 1.133 123.992 122.820 0.064 0.000 2.515 48 A HA 0.885 5.205 4.320 0.000 0.000 0.298 48 A C -2.283 175.378 177.584 0.128 0.000 1.059 48 A CA -0.553 51.533 52.037 0.082 0.000 0.698 48 A CB 1.825 20.854 19.000 0.049 0.000 1.289 48 A HN 0.872 nan 8.150 nan 0.000 0.404 49 F N 1.588 121.527 119.950 -0.019 0.000 2.539 49 F HA 0.527 5.054 4.527 0.000 0.000 0.328 49 F C 1.071 176.853 175.800 -0.029 0.000 1.148 49 F CA 0.752 58.730 58.000 -0.037 0.000 0.940 49 F CB 1.843 40.785 39.000 -0.096 0.000 1.194 49 F HN 1.415 nan 8.300 nan 0.000 0.438 50 G N 3.246 112.098 108.800 0.087 0.000 2.179 50 G HA2 -0.064 3.896 3.960 0.000 0.000 0.257 50 G HA3 -0.064 3.896 3.960 0.000 0.000 0.257 50 G C 1.053 175.999 174.900 0.076 0.000 1.010 50 G CA 0.493 45.656 45.100 0.105 0.000 0.736 50 G HN 2.136 nan 8.290 nan 0.000 0.513 51 G N -1.952 106.883 108.800 0.058 0.000 2.176 51 G HA2 0.040 4.000 3.960 0.000 0.000 0.253 51 G HA3 0.040 4.000 3.960 0.000 0.000 0.253 51 G C 0.543 175.472 174.900 0.049 0.000 0.979 51 G CA 1.429 46.554 45.100 0.043 0.000 0.641 51 G HN 2.226 nan 8.290 nan 0.000 0.530 52 S N -0.643 115.100 115.700 0.071 0.000 2.565 52 S HA 0.701 5.171 4.470 0.000 0.000 0.290 52 S C 1.225 175.858 174.600 0.055 0.000 1.150 52 S CA 0.637 58.870 58.200 0.054 0.000 1.058 52 S CB 1.721 64.950 63.200 0.049 0.000 1.032 52 S HN 0.488 nan 8.310 nan 0.000 0.510 53 S N 2.396 118.115 115.700 0.032 0.000 2.575 53 S HA 0.179 4.649 4.470 0.000 0.000 0.215 53 S C 0.343 174.949 174.600 0.010 0.000 0.966 53 S CA -0.305 57.910 58.200 0.024 0.000 0.911 53 S CB -0.093 63.117 63.200 0.015 0.000 0.780 53 S HN 0.683 nan 8.310 nan 0.000 0.514 54 E N 2.535 122.736 120.200 0.001 0.000 2.442 54 E HA 0.126 4.476 4.350 0.000 0.000 0.260 54 E C -2.512 174.068 176.600 -0.034 0.000 1.148 54 E CA -1.952 54.435 56.400 -0.022 0.000 0.976 54 E CB -0.382 29.296 29.700 -0.037 0.000 0.967 54 E HN 0.059 nan 8.360 nan 0.000 0.454 55 P HA -0.073 nan 4.420 nan 0.000 0.264 55 P C -0.570 176.676 177.300 -0.089 0.000 1.183 55 P CA 0.395 63.461 63.100 -0.056 0.000 0.763 55 P CB 0.314 31.977 31.700 -0.061 0.000 0.807 56 C N 1.238 120.499 119.300 -0.066 0.000 3.318 56 C HA 0.944 5.404 4.460 0.000 0.000 0.322 56 C C -1.157 173.821 174.990 -0.020 0.000 1.398 56 C CA -1.071 57.888 59.018 -0.099 0.000 1.339 56 C CB 1.207 28.921 27.740 -0.043 0.000 1.668 56 C HN 0.645 nan 8.230 nan 0.000 0.462 57 A N 1.067 123.888 122.820 0.001 0.000 2.455 57 A HA 0.830 5.150 4.320 0.000 0.000 0.300 57 A C -1.455 176.201 177.584 0.120 0.000 1.040 57 A CA -0.462 51.606 52.037 0.052 0.000 0.697 57 A CB 1.013 20.043 19.000 0.050 0.000 1.265 57 A HN 1.079 nan 8.150 nan 0.000 0.407 58 L N 1.958 123.244 121.223 0.104 0.000 2.319 58 L HA 0.550 4.890 4.340 0.000 0.000 0.281 58 L C -0.714 176.174 176.870 0.030 0.000 1.005 58 L CA -0.479 54.439 54.840 0.131 0.000 0.828 58 L CB 1.297 43.428 42.059 0.120 0.000 1.227 58 L HN 0.821 nan 8.230 nan 0.000 0.415 59 C N 0.917 120.232 119.300 0.025 0.000 2.973 59 C HA 0.923 5.383 4.460 0.000 0.000 0.329 59 C C 0.064 175.003 174.990 -0.084 0.000 1.327 59 C CA -0.797 58.157 59.018 -0.107 0.000 1.632 59 C CB 1.994 29.675 27.740 -0.097 0.000 2.098 59 C HN 0.845 nan 8.230 nan 0.000 0.469 60 S N 0.091 115.708 115.700 -0.139 0.000 2.537 60 S HA 0.749 5.220 4.470 0.000 0.000 0.271 60 S C -1.657 172.994 174.600 0.084 0.000 1.148 60 S CA -0.532 57.656 58.200 -0.020 0.000 0.868 60 S CB 1.433 64.734 63.200 0.169 0.000 1.115 60 S HN 0.926 nan 8.310 nan 0.000 0.461 61 L N 2.227 123.496 121.223 0.077 0.000 2.404 61 L HA 0.678 5.019 4.340 0.000 0.000 0.272 61 L C -1.648 175.338 176.870 0.193 0.000 0.980 61 L CA -0.107 54.877 54.840 0.241 0.000 0.836 61 L CB 1.284 43.481 42.059 0.230 0.000 1.238 61 L HN 0.970 nan 8.230 nan 0.000 0.408 62 H N 2.540 121.749 119.070 0.231 0.000 2.457 62 H HA 0.843 5.399 4.556 0.000 0.000 0.335 62 H C -0.694 174.708 175.328 0.124 0.000 1.115 62 H CA -0.253 55.923 56.048 0.212 0.000 1.219 62 H CB 1.876 31.711 29.762 0.123 0.000 1.471 62 H HN 0.593 nan 8.280 nan 0.000 0.491 63 S N 2.230 118.058 115.700 0.213 0.000 2.535 63 S HA 0.359 4.829 4.470 0.000 0.000 0.272 63 S C -1.195 173.441 174.600 0.059 0.000 1.149 63 S CA -0.775 57.481 58.200 0.093 0.000 0.888 63 S CB 0.665 63.903 63.200 0.064 0.000 1.110 63 S HN 0.553 nan 8.310 nan 0.000 0.463 64 I N 4.542 125.095 120.570 -0.029 0.000 2.329 64 I HA 0.497 4.667 4.170 0.000 0.000 0.295 64 I C 1.107 177.201 176.117 -0.038 0.000 1.109 64 I CA 0.816 62.090 61.300 -0.043 0.000 1.297 64 I CB -0.140 37.775 38.000 -0.142 0.000 1.433 64 I HN 1.036 nan 8.210 nan 0.000 0.509 65 G N 5.607 114.412 108.800 0.008 0.000 2.782 65 G HA2 -0.222 3.738 3.960 0.000 0.000 0.228 65 G HA3 -0.222 3.738 3.960 0.000 0.000 0.228 65 G C 0.258 175.180 174.900 0.037 0.000 1.372 65 G CA -0.619 44.489 45.100 0.012 0.000 0.862 65 G HN 0.591 nan 8.290 nan 0.000 0.547 66 K N -2.238 118.188 120.400 0.042 0.000 3.281 66 K HA -0.165 4.156 4.320 0.000 0.000 0.295 66 K C 0.333 177.028 176.600 0.159 0.000 1.233 66 K CA 1.685 58.027 56.287 0.091 0.000 0.866 66 K CB -1.634 30.933 32.500 0.112 0.000 1.265 66 K HN 0.955 nan 8.250 nan 0.000 0.482 67 I N 0.250 120.873 120.570 0.088 0.000 2.436 67 I HA 0.666 4.836 4.170 0.000 0.000 0.289 67 I C 0.884 176.985 176.117 -0.026 0.000 1.010 67 I CA -0.188 61.155 61.300 0.073 0.000 1.098 67 I CB 1.777 39.835 38.000 0.097 0.000 1.266 67 I HN 0.244 nan 8.210 nan 0.000 0.434 68 G N 2.993 111.725 108.800 -0.113 0.000 2.441 68 G HA2 0.433 4.393 3.960 0.000 0.000 0.294 68 G HA3 0.433 4.393 3.960 0.000 0.000 0.294 68 G C 0.434 175.229 174.900 -0.175 0.000 1.393 68 G CA -0.056 44.973 45.100 -0.119 0.000 0.796 68 G HN 0.677 nan 8.290 nan 0.000 0.494 69 G N 0.199 108.921 108.800 -0.130 0.000 2.586 69 G HA2 0.089 4.049 3.960 0.000 0.000 0.218 69 G HA3 0.089 4.049 3.960 0.000 0.000 0.218 69 G C 2.061 176.859 174.900 -0.171 0.000 1.216 69 G CA 2.770 47.792 45.100 -0.130 0.000 0.786 69 G HN 1.612 nan 8.290 nan 0.000 0.583 70 A N 0.089 122.810 122.820 -0.164 0.000 1.877 70 A HA -0.078 4.242 4.320 0.000 0.000 0.216 70 A C 2.384 179.793 177.584 -0.291 0.000 1.186 70 A CA 2.082 54.009 52.037 -0.182 0.000 0.620 70 A CB -0.566 18.349 19.000 -0.142 0.000 0.822 70 A HN 0.480 nan 8.150 nan 0.000 0.443 71 Q N -0.289 119.289 119.800 -0.369 0.000 2.096 71 Q HA -0.200 4.140 4.340 0.000 0.000 0.204 71 Q C 1.878 177.268 176.000 -1.016 0.000 0.982 71 Q CA 1.647 57.043 55.803 -0.680 0.000 0.850 71 Q CB -0.256 28.142 28.738 -0.567 0.000 0.901 71 Q HN 0.642 nan 8.270 nan 0.000 0.422 72 N N 0.313 118.592 118.700 -0.702 0.000 2.223 72 N HA -0.117 4.623 4.740 0.000 0.000 0.185 72 N C 1.491 176.748 175.510 -0.422 0.000 1.016 72 N CA 1.029 53.620 53.050 -0.765 0.000 0.863 72 N CB -0.141 37.881 38.487 -0.776 0.000 0.983 72 N HN 0.203 nan 8.380 nan 0.000 0.429 73 R N 0.417 120.743 120.500 -0.288 0.000 2.075 73 R HA -0.019 4.321 4.340 0.000 0.000 0.232 73 R C 2.257 178.488 176.300 -0.115 0.000 1.126 73 R CA 1.522 57.540 56.100 -0.137 0.000 0.963 73 R CB -0.262 29.974 30.300 -0.107 0.000 0.858 73 R HN 0.368 nan 8.270 nan 0.000 0.435 74 S N -0.090 115.484 115.700 -0.211 0.000 2.406 74 S HA -0.124 4.346 4.470 0.000 0.000 0.228 74 S C 1.939 176.531 174.600 -0.014 0.000 1.020 74 S CA 0.722 58.841 58.200 -0.134 0.000 0.965 74 S CB -0.654 62.440 63.200 -0.175 0.000 0.798 74 S HN 0.396 nan 8.310 nan 0.000 0.488 75 Y N 2.380 122.651 120.300 -0.048 0.000 2.181 75 Y HA -0.134 4.416 4.550 0.000 0.000 0.288 75 Y C 3.144 179.098 175.900 0.089 0.000 1.146 75 Y CA 0.822 58.929 58.100 0.012 0.000 1.164 75 Y CB -0.451 38.040 38.460 0.052 0.000 0.982 75 Y HN 0.284 nan 8.280 nan 0.000 0.515 76 S N 0.165 116.035 115.700 0.284 0.000 2.368 76 S HA -0.184 4.286 4.470 0.000 0.000 0.225 76 S C 1.774 176.460 174.600 0.143 0.000 1.030 76 S CA 1.332 59.680 58.200 0.247 0.000 0.999 76 S CB -0.233 63.102 63.200 0.225 0.000 0.844 76 S HN 0.384 nan 8.310 nan 0.000 0.459 77 K N 0.625 121.080 120.400 0.093 0.000 2.026 77 K HA -0.038 4.282 4.320 0.000 0.000 0.208 77 K C 2.133 178.771 176.600 0.063 0.000 1.048 77 K CA 1.034 57.357 56.287 0.060 0.000 0.929 77 K CB -0.361 32.157 32.500 0.030 0.000 0.713 77 K HN 0.174 nan 8.250 nan 0.000 0.439 78 L N 1.003 122.269 121.223 0.071 0.000 1.994 78 L HA -0.182 4.158 4.340 0.000 0.000 0.208 78 L C 1.876 178.772 176.870 0.043 0.000 1.071 78 L CA 1.612 56.483 54.840 0.052 0.000 0.745 78 L CB -0.438 41.655 42.059 0.056 0.000 0.892 78 L HN 0.049 nan 8.230 nan 0.000 0.431 79 L N -0.688 120.567 121.223 0.052 0.000 2.017 79 L HA -0.212 4.129 4.340 0.000 0.000 0.208 79 L C 2.679 179.617 176.870 0.113 0.000 1.073 79 L CA 1.635 56.504 54.840 0.048 0.000 0.745 79 L CB -1.610 40.485 42.059 0.061 0.000 0.894 79 L HN 0.411 nan 8.230 nan 0.000 0.432 80 C N -0.639 118.726 119.300 0.109 0.000 2.425 80 C HA -0.056 4.404 4.460 0.000 0.000 0.277 80 C C 2.829 177.860 174.990 0.069 0.000 1.280 80 C CA 0.522 59.593 59.018 0.088 0.000 1.744 80 C CB -1.565 26.217 27.740 0.070 0.000 1.989 80 C HN 0.692 nan 8.230 nan 0.000 0.491 81 G N 0.515 109.353 108.800 0.063 0.000 2.421 81 G HA2 -0.174 3.786 3.960 0.000 0.000 0.216 81 G HA3 -0.174 3.786 3.960 0.000 0.000 0.216 81 G C 1.551 176.493 174.900 0.070 0.000 1.171 81 G CA 0.670 45.801 45.100 0.052 0.000 0.775 81 G HN 0.513 nan 8.290 nan 0.000 0.543 82 L N -0.104 121.179 121.223 0.100 0.000 2.046 82 L HA 0.003 4.343 4.340 0.000 0.000 0.208 82 L C 2.917 179.907 176.870 0.200 0.000 1.077 82 L CA 0.591 55.532 54.840 0.169 0.000 0.747 82 L CB -0.385 41.792 42.059 0.197 0.000 0.896 82 L HN 0.176 nan 8.230 nan 0.000 0.432 83 L N -0.636 120.699 121.223 0.186 0.000 2.093 83 L HA -0.176 4.164 4.340 0.000 0.000 0.208 83 L C 2.841 179.729 176.870 0.030 0.000 1.085 83 L CA 1.035 55.956 54.840 0.134 0.000 0.755 83 L CB -0.720 41.426 42.059 0.145 0.000 0.904 83 L HN 0.244 nan 8.230 nan 0.000 0.435 84 A N -0.210 122.627 122.820 0.029 0.000 1.855 84 A HA -0.236 4.084 4.320 0.000 0.000 0.215 84 A C 2.297 179.874 177.584 -0.012 0.000 1.191 84 A CA 1.725 53.759 52.037 -0.004 0.000 0.613 84 A CB -0.489 18.511 19.000 -0.001 0.000 0.829 84 A HN 0.429 nan 8.150 nan 0.000 0.442 85 E N -0.483 119.722 120.200 0.008 0.000 2.072 85 E HA -0.180 4.170 4.350 0.000 0.000 0.191 85 E C 2.222 178.806 176.600 -0.026 0.000 0.985 85 E CA 1.010 57.410 56.400 0.001 0.000 0.801 85 E CB -0.035 29.679 29.700 0.024 0.000 0.750 85 E HN 0.526 nan 8.360 nan 0.000 0.452 86 R N -0.533 119.940 120.500 -0.045 0.000 2.112 86 R HA 0.026 4.366 4.340 0.000 0.000 0.216 86 R C 1.769 177.920 176.300 -0.247 0.000 1.080 86 R CA 0.409 56.418 56.100 -0.151 0.000 0.996 86 R CB 0.037 30.204 30.300 -0.222 0.000 0.902 86 R HN 0.177 nan 8.270 nan 0.000 0.449 87 L N 0.358 121.443 121.223 -0.230 0.000 2.693 87 L HA 0.257 4.598 4.340 0.000 0.000 0.235 87 L C 0.257 177.059 176.870 -0.114 0.000 1.127 87 L CA 0.395 55.111 54.840 -0.207 0.000 0.914 87 L CB -0.165 41.764 42.059 -0.216 0.000 1.193 87 L HN 0.098 nan 8.230 nan 0.000 0.502 88 R N -0.236 120.212 120.500 -0.085 0.000 3.525 88 R HA -0.179 4.161 4.340 0.000 0.000 0.276 88 R C -0.257 176.005 176.300 -0.062 0.000 1.116 88 R CA 0.398 56.461 56.100 -0.062 0.000 0.745 88 R CB -2.339 27.925 30.300 -0.059 0.000 1.185 88 R HN 0.227 nan 8.270 nan 0.000 0.454 89 I N 0.337 120.870 120.570 -0.061 0.000 2.336 89 I HA 0.112 4.282 4.170 0.000 0.000 0.292 89 I C 1.018 177.088 176.117 -0.079 0.000 0.991 89 I CA -0.385 60.871 61.300 -0.073 0.000 1.227 89 I CB 1.803 39.765 38.000 -0.063 0.000 1.366 89 I HN 0.061 nan 8.210 nan 0.000 0.466 90 S N 7.119 122.754 115.700 -0.108 0.000 2.533 90 S HA 0.149 4.620 4.470 0.000 0.000 0.282 90 S C -1.474 173.044 174.600 -0.137 0.000 1.304 90 S CA -1.002 57.130 58.200 -0.112 0.000 1.063 90 S CB 0.833 63.956 63.200 -0.128 0.000 0.881 90 S HN 0.371 nan 8.310 nan 0.000 0.493 91 P HA -0.122 nan 4.420 nan 0.000 0.217 91 P C 0.675 177.899 177.300 -0.127 0.000 1.148 91 P CA 1.066 64.121 63.100 -0.074 0.000 0.828 91 P CB -0.027 31.656 31.700 -0.028 0.000 0.783 92 D N -1.461 118.839 120.400 -0.167 0.000 2.336 92 D HA -0.076 4.564 4.640 0.000 0.000 0.229 92 D C 0.963 176.948 176.300 -0.526 0.000 1.061 92 D CA 0.375 54.249 54.000 -0.210 0.000 0.875 92 D CB -0.481 40.248 40.800 -0.118 0.000 0.904 92 D HN 0.179 nan 8.370 nan 0.000 0.525 93 R N 0.040 120.131 120.500 -0.683 0.000 2.652 93 R HA 0.326 4.667 4.340 0.000 0.000 0.372 93 R C -0.821 174.884 176.300 -0.992 0.000 1.104 93 R CA -0.235 55.060 56.100 -1.342 0.000 1.072 93 R CB 1.505 31.331 30.300 -0.790 0.000 1.367 93 R HN -0.017 nan 8.270 nan 0.000 0.577 94 V N 0.898 120.478 119.914 -0.558 0.000 2.588 94 V HA 0.391 4.511 4.120 0.000 0.000 0.304 94 V C -0.850 175.292 176.094 0.080 0.000 1.042 94 V CA -0.774 61.448 62.300 -0.130 0.000 0.877 94 V CB 1.985 33.796 31.823 -0.020 0.000 0.996 94 V HN 0.187 nan 8.190 nan 0.000 0.425 95 Y N 4.493 124.945 120.300 0.253 0.000 2.409 95 Y HA 0.700 5.251 4.550 0.001 0.000 0.343 95 Y C -0.164 175.779 175.900 0.072 0.000 0.973 95 Y CA -0.998 57.215 58.100 0.188 0.000 1.064 95 Y CB 2.364 40.928 38.460 0.173 0.000 1.207 95 Y HN 0.463 nan 8.280 nan 0.000 0.452 96 I N 3.448 124.126 120.570 0.180 0.000 2.468 96 I HA 0.244 4.414 4.170 0.000 0.000 0.285 96 I C -1.125 174.806 176.117 -0.310 0.000 1.039 96 I CA -0.511 60.743 61.300 -0.076 0.000 1.074 96 I CB 1.751 39.673 38.000 -0.130 0.000 1.228 96 I HN 0.603 nan 8.210 nan 0.000 0.436 97 N N 5.218 123.724 118.700 -0.324 0.000 2.455 97 N HA 0.436 5.176 4.740 0.000 0.000 0.280 97 N C -1.466 173.615 175.510 -0.714 0.000 1.055 97 N CA -0.455 52.328 53.050 -0.446 0.000 0.961 97 N CB 0.994 39.305 38.487 -0.294 0.000 1.121 97 N HN 0.387 nan 8.380 nan 0.000 0.476 98 Y N 1.736 121.766 120.300 -0.449 0.000 2.360 98 Y HA 0.362 4.912 4.550 0.000 0.000 0.337 98 Y C -0.751 174.756 175.900 -0.656 0.000 1.039 98 Y CA -0.572 57.319 58.100 -0.347 0.000 1.109 98 Y CB 0.921 39.315 38.460 -0.109 0.000 1.201 98 Y HN 0.438 nan 8.280 nan 0.000 0.458 99 Y N 1.355 121.646 120.300 -0.015 0.000 2.329 99 Y HA 0.196 4.746 4.550 0.000 0.000 0.328 99 Y C -0.613 175.308 175.900 0.036 0.000 0.992 99 Y CA -1.395 56.669 58.100 -0.061 0.000 1.151 99 Y CB 1.389 39.677 38.460 -0.286 0.000 1.150 99 Y HN 0.509 nan 8.280 nan 0.000 0.450 100 D N 4.527 125.032 120.400 0.174 0.000 2.422 100 D HA 0.168 4.808 4.640 0.000 0.000 0.227 100 D C -0.422 175.963 176.300 0.142 0.000 1.190 100 D CA -0.137 53.942 54.000 0.132 0.000 0.905 100 D CB 0.491 41.341 40.800 0.083 0.000 1.034 100 D HN 0.320 nan 8.370 nan 0.000 0.507 101 M N 2.549 122.240 119.600 0.152 0.000 2.233 101 M HA 0.141 4.621 4.480 0.000 0.000 0.350 101 M C 0.613 176.967 176.300 0.090 0.000 1.176 101 M CA -0.374 55.009 55.300 0.138 0.000 1.150 101 M CB 0.574 33.268 32.600 0.157 0.000 1.530 101 M HN 0.307 nan 8.290 nan 0.000 0.459 102 N N 1.416 120.167 118.700 0.085 0.000 2.520 102 N HA 0.197 4.937 4.740 0.000 0.000 0.273 102 N C 0.609 176.167 175.510 0.080 0.000 1.155 102 N CA 0.246 53.337 53.050 0.068 0.000 0.967 102 N CB 1.336 39.860 38.487 0.062 0.000 1.092 102 N HN 0.714 nan 8.380 nan 0.000 0.457 103 A N 3.972 126.836 122.820 0.075 0.000 1.986 103 A HA -0.150 4.170 4.320 0.000 0.000 0.220 103 A C 1.973 179.646 177.584 0.149 0.000 1.171 103 A CA 2.068 54.178 52.037 0.121 0.000 0.640 103 A CB -0.752 18.310 19.000 0.104 0.000 0.811 103 A HN 0.799 nan 8.150 nan 0.000 0.451 104 A N -0.686 122.192 122.820 0.097 0.000 2.168 104 A HA -0.036 4.284 4.320 0.000 0.000 0.215 104 A C 1.402 179.029 177.584 0.071 0.000 1.152 104 A CA 1.185 53.268 52.037 0.077 0.000 0.716 104 A CB -0.300 18.732 19.000 0.053 0.000 0.794 104 A HN 0.488 nan 8.150 nan 0.000 0.465 105 N N -0.366 118.384 118.700 0.083 0.000 2.235 105 N HA 0.183 4.923 4.740 0.000 0.000 0.209 105 N C -0.815 174.748 175.510 0.088 0.000 1.122 105 N CA 0.305 53.398 53.050 0.071 0.000 0.845 105 N CB 1.084 39.610 38.487 0.065 0.000 1.004 105 N HN 0.136 nan 8.380 nan 0.000 0.499 106 V N 0.391 120.388 119.914 0.137 0.000 2.349 106 V HA 0.550 4.670 4.120 0.000 0.000 0.284 106 V C 0.633 176.824 176.094 0.161 0.000 1.014 106 V CA -1.160 61.253 62.300 0.188 0.000 0.826 106 V CB 1.279 33.290 31.823 0.314 0.000 1.009 106 V HN 0.095 nan 8.190 nan 0.000 0.431 107 G N 3.177 112.030 108.800 0.088 0.000 2.415 107 G HA2 0.501 4.461 3.960 0.000 0.000 0.269 107 G HA3 0.501 4.461 3.960 0.000 0.000 0.269 107 G C -1.421 173.528 174.900 0.081 0.000 1.209 107 G CA -0.273 44.843 45.100 0.026 0.000 0.835 107 G HN 0.814 nan 8.290 nan 0.000 0.534 108 W N 2.454 123.592 121.300 -0.270 0.000 3.707 108 W HA 0.384 5.044 4.660 -0.000 0.000 0.294 108 W C -0.080 176.289 176.519 -0.250 0.000 1.248 108 W CA -0.949 56.235 57.345 -0.268 0.000 1.217 108 W CB 0.564 29.739 29.460 -0.475 0.000 1.306 108 W HN 0.806 nan 8.180 nan 0.000 0.532 109 N N 4.971 123.047 118.700 -1.041 0.000 2.686 109 N HA -0.343 4.397 4.740 0.000 0.000 0.261 109 N C 0.191 175.365 175.510 -0.559 0.000 1.001 109 N CA 1.683 54.110 53.050 -1.038 0.000 0.764 109 N CB -0.836 36.498 38.487 -1.922 0.000 0.898 109 N HN 0.888 nan 8.380 nan 0.000 0.544 110 N N -1.465 117.028 118.700 -0.346 0.000 2.828 110 N HA -0.219 4.521 4.740 0.000 0.000 0.248 110 N C -0.509 174.896 175.510 -0.175 0.000 1.044 110 N CA 1.394 54.312 53.050 -0.219 0.000 0.851 110 N CB -0.899 37.472 38.487 -0.194 0.000 1.136 110 N HN 0.571 nan 8.380 nan 0.000 0.572 111 S N -2.328 113.257 115.700 -0.191 0.000 2.929 111 S HA 0.765 5.235 4.470 0.000 0.000 0.311 111 S C -0.917 173.606 174.600 -0.129 0.000 1.213 111 S CA 0.033 58.154 58.200 -0.130 0.000 0.908 111 S CB 1.076 64.207 63.200 -0.115 0.000 1.287 111 S HN 0.315 nan 8.310 nan 0.000 0.594 112 T N -1.027 113.467 114.554 -0.101 0.000 2.888 112 T HA 0.627 4.977 4.350 0.000 0.000 0.288 112 T C 0.073 174.703 174.700 -0.117 0.000 1.063 112 T CA -0.516 61.526 62.100 -0.095 0.000 1.010 112 T CB 0.615 69.486 68.868 0.004 0.000 1.214 112 T HN 0.387 nan 8.240 nan 0.000 0.533 113 F N 0.883 120.880 119.950 0.079 0.000 2.802 113 F HA 0.418 4.945 4.527 0.000 0.000 0.300 113 F C 1.898 177.710 175.800 0.020 0.000 1.168 113 F CA -0.080 57.944 58.000 0.039 0.000 1.433 113 F CB -0.292 38.690 39.000 -0.030 0.000 1.115 113 F HN 0.769 nan 8.300 nan 0.000 0.582 114 A N 0.000 122.915 122.820 0.158 0.000 2.254 114 A HA 0.000 4.320 4.320 0.000 0.000 0.244 114 A CA 0.000 52.099 52.037 0.103 0.000 0.836 114 A CB 0.000 19.044 19.000 0.072 0.000 0.831 114 A HN 0.000 nan 8.150 nan 0.000 0.486