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 2b1y_1_A DATA FIRST_RESID 4 DATA SEQUENCE PNFRYTHYDL KELRAGTTLE ISLSSVNNVR LXTGANFQRF TELLDFKYLG DATA SEQUENCE GVAKKSPIRI AVPETXHWHL IIDAEGHSGL AESSVKXLPA QPQATLTRKA DATA SEQUENCE S 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.213 177.300 -0.145 0.000 1.155 4 P CA 0.000 63.022 63.100 -0.130 0.000 0.800 4 P CB 0.000 31.641 31.700 -0.098 0.000 0.726 5 N N 0.665 119.222 118.700 -0.239 0.000 2.223 5 N HA 0.025 4.786 4.740 0.036 0.000 0.185 5 N C 0.407 175.964 175.510 0.078 0.000 1.016 5 N CA 1.211 54.207 53.050 -0.091 0.000 0.863 5 N CB -0.179 38.304 38.487 -0.007 0.000 0.983 5 N HN 0.551 nan 8.380 nan 0.000 0.429 6 F N -2.726 117.257 119.950 0.054 0.000 2.741 6 F HA 0.496 5.058 4.527 0.057 0.000 0.311 6 F C -0.561 175.344 175.800 0.175 0.000 1.149 6 F CA -1.435 56.622 58.000 0.094 0.000 0.930 6 F CB 0.986 40.043 39.000 0.096 0.000 1.312 6 F HN -0.450 nan 8.300 nan 0.000 0.450 7 R N 0.866 121.610 120.500 0.406 0.000 2.500 7 R HA 0.625 4.986 4.340 0.036 0.000 0.275 7 R C -1.551 175.066 176.300 0.528 0.000 1.051 7 R CA -0.727 55.557 56.100 0.306 0.000 1.088 7 R CB 1.372 31.769 30.300 0.162 0.000 1.063 7 R HN 0.865 nan 8.270 nan 0.000 0.511 8 Y N -2.942 117.509 120.300 0.251 0.000 2.656 8 Y HA 0.467 5.042 4.550 0.041 0.000 0.334 8 Y C -1.385 174.625 175.900 0.184 0.000 1.179 8 Y CA -1.113 57.168 58.100 0.301 0.000 1.050 8 Y CB 1.385 40.145 38.460 0.500 0.000 1.308 8 Y HN 0.350 nan 8.280 nan 0.000 0.456 9 T N 2.227 116.890 114.554 0.183 0.000 2.824 9 T HA 0.282 4.653 4.350 0.036 0.000 0.282 9 T C -1.764 173.016 174.700 0.133 0.000 0.993 9 T CA -0.588 61.498 62.100 -0.023 0.000 0.967 9 T CB 0.578 69.409 68.868 -0.062 0.000 0.960 9 T HN 0.844 nan 8.240 nan 0.000 0.441 10 H N 3.007 122.015 119.070 -0.102 0.000 2.587 10 H HA 0.371 4.950 4.556 0.038 0.000 0.325 10 H C -1.379 173.774 175.328 -0.292 0.000 1.012 10 H CA -0.801 55.226 56.048 -0.034 0.000 1.213 10 H CB 0.582 30.455 29.762 0.185 0.000 1.431 10 H HN 0.598 nan 8.280 nan 0.000 0.492 11 Y N 3.512 123.704 120.300 -0.180 0.000 2.367 11 Y HA 0.059 4.629 4.550 0.033 0.000 0.342 11 Y C 0.371 176.008 175.900 -0.438 0.000 0.979 11 Y CA -0.858 57.058 58.100 -0.307 0.000 1.161 11 Y CB 0.827 39.208 38.460 -0.132 0.000 1.155 11 Y HN 0.636 nan 8.280 nan 0.000 0.503 12 D N 4.497 124.603 120.400 -0.490 0.000 2.374 12 D HA 0.117 4.779 4.640 0.036 0.000 0.240 12 D C 0.347 176.587 176.300 -0.100 0.000 1.229 12 D CA 0.191 54.023 54.000 -0.279 0.000 0.895 12 D CB 0.739 41.366 40.800 -0.288 0.000 1.046 12 D HN 0.656 nan 8.370 nan 0.000 0.498 13 L N 3.456 124.652 121.223 -0.045 0.000 2.591 13 L HA 0.014 4.375 4.340 0.036 0.000 0.228 13 L C 1.242 178.098 176.870 -0.023 0.000 1.133 13 L CA -0.253 54.571 54.840 -0.026 0.000 0.880 13 L CB -0.338 41.707 42.059 -0.023 0.000 1.033 13 L HN 0.308 nan 8.230 nan 0.000 0.450 14 K N 0.151 120.538 120.400 -0.022 0.000 1.850 14 K HA -0.219 4.122 4.320 0.036 0.000 0.415 14 K C 0.204 176.800 176.600 -0.006 0.000 1.767 14 K CA 1.044 57.324 56.287 -0.011 0.000 0.759 14 K CB -0.856 31.637 32.500 -0.012 0.000 1.141 14 K HN 0.024 nan 8.250 nan 0.000 0.757 15 E N 1.513 121.711 120.200 -0.003 0.000 2.257 15 E HA 0.279 4.650 4.350 0.036 0.000 0.278 15 E C -0.205 176.392 176.600 -0.005 0.000 1.049 15 E CA 0.058 56.457 56.400 -0.002 0.000 0.876 15 E CB 0.198 29.899 29.700 0.000 0.000 1.035 15 E HN 0.219 nan 8.360 nan 0.000 0.419 16 L N 2.830 124.050 121.223 -0.006 0.000 2.381 16 L HA 0.460 4.822 4.340 0.036 0.000 0.268 16 L C 0.177 177.043 176.870 -0.006 0.000 0.997 16 L CA -1.163 53.672 54.840 -0.009 0.000 0.818 16 L CB 1.941 43.992 42.059 -0.013 0.000 1.310 16 L HN 0.255 nan 8.230 nan 0.000 0.416 17 R N 2.231 122.727 120.500 -0.007 0.000 2.594 17 R HA 0.469 4.830 4.340 0.036 0.000 0.272 17 R C -0.087 176.209 176.300 -0.007 0.000 1.074 17 R CA 0.098 56.195 56.100 -0.006 0.000 1.105 17 R CB 0.936 31.233 30.300 -0.006 0.000 1.008 17 R HN 0.711 nan 8.270 nan 0.000 0.472 18 A N 2.554 125.371 122.820 -0.005 0.000 2.587 18 A HA 0.357 4.699 4.320 0.036 0.000 0.235 18 A C 1.384 178.963 177.584 -0.007 0.000 1.044 18 A CA 0.898 52.932 52.037 -0.005 0.000 0.754 18 A CB -0.824 18.174 19.000 -0.003 0.000 0.968 18 A HN 1.320 nan 8.150 nan 0.000 0.509 19 G N 1.708 110.504 108.800 -0.008 0.000 2.241 19 G HA2 -0.226 3.756 3.960 0.036 0.000 0.244 19 G HA3 -0.226 3.756 3.960 0.036 0.000 0.244 19 G C 0.564 175.457 174.900 -0.013 0.000 0.998 19 G CA 0.467 45.561 45.100 -0.010 0.000 0.621 19 G HN 1.357 nan 8.290 nan 0.000 0.519 20 T N 2.351 116.897 114.554 -0.014 0.000 2.933 20 T HA 0.418 4.789 4.350 0.036 0.000 0.306 20 T C 0.423 175.110 174.700 -0.022 0.000 1.045 20 T CA 1.320 63.409 62.100 -0.018 0.000 1.143 20 T CB 0.891 69.747 68.868 -0.020 0.000 1.003 20 T HN 0.320 nan 8.240 nan 0.000 0.540 21 T N 4.836 119.375 114.554 -0.026 0.000 2.770 21 T HA 0.461 4.833 4.350 0.036 0.000 0.283 21 T C 0.082 174.759 174.700 -0.039 0.000 0.988 21 T CA -0.665 61.418 62.100 -0.029 0.000 0.957 21 T CB 0.468 69.322 68.868 -0.024 0.000 0.930 21 T HN 0.345 nan 8.240 nan 0.000 0.443 22 L N 3.248 124.443 121.223 -0.046 0.000 2.264 22 L HA 0.473 4.834 4.340 0.036 0.000 0.289 22 L C 0.600 177.432 176.870 -0.064 0.000 1.044 22 L CA -0.650 54.151 54.840 -0.066 0.000 0.807 22 L CB 1.004 43.017 42.059 -0.076 0.000 1.192 22 L HN 0.625 nan 8.230 nan 0.000 0.425 23 E N 4.644 124.802 120.200 -0.071 0.000 2.081 23 E HA 0.457 4.829 4.350 0.036 0.000 0.281 23 E C -1.095 175.455 176.600 -0.083 0.000 0.986 23 E CA -0.483 55.879 56.400 -0.063 0.000 0.796 23 E CB 0.879 30.548 29.700 -0.051 0.000 1.085 23 E HN 0.480 nan 8.360 nan 0.000 0.398 24 I N 3.410 123.936 120.570 -0.072 0.000 2.389 24 I HA 0.244 4.436 4.170 0.036 0.000 0.288 24 I C -0.291 175.796 176.117 -0.050 0.000 0.999 24 I CA -0.560 60.689 61.300 -0.085 0.000 1.129 24 I CB 2.034 39.988 38.000 -0.077 0.000 1.288 24 I HN 0.365 nan 8.210 nan 0.000 0.444 25 S N 6.814 122.487 115.700 -0.045 0.000 2.549 25 S HA 0.798 5.289 4.470 0.036 0.000 0.297 25 S C -0.466 174.137 174.600 0.005 0.000 1.115 25 S CA -0.603 57.587 58.200 -0.017 0.000 1.059 25 S CB 1.411 64.602 63.200 -0.014 0.000 1.046 25 S HN 0.343 nan 8.310 nan 0.000 0.506 26 L N 1.434 122.665 121.223 0.014 0.000 2.434 26 L HA 0.431 4.792 4.340 0.036 0.000 0.260 26 L C 0.976 177.861 176.870 0.026 0.000 0.983 26 L CA -0.625 54.232 54.840 0.030 0.000 0.820 26 L CB 2.282 44.360 42.059 0.032 0.000 1.361 26 L HN 0.770 nan 8.230 nan 0.000 0.410 27 S N -0.880 114.839 115.700 0.032 0.000 2.458 27 S HA 0.130 4.621 4.470 0.036 0.000 0.223 27 S C 0.549 175.163 174.600 0.024 0.000 1.019 27 S CA 0.469 58.684 58.200 0.026 0.000 0.937 27 S CB 0.023 63.240 63.200 0.028 0.000 0.788 27 S HN 0.715 nan 8.310 nan 0.000 0.511 28 S N -0.256 115.461 115.700 0.028 0.000 2.625 28 S HA 0.616 5.108 4.470 0.036 0.000 0.271 28 S C -0.784 173.831 174.600 0.025 0.000 1.161 28 S CA -0.929 57.285 58.200 0.024 0.000 0.820 28 S CB 1.094 64.310 63.200 0.026 0.000 1.137 28 S HN 0.159 nan 8.310 nan 0.000 0.470 29 V N 2.752 122.678 119.914 0.020 0.000 2.539 29 V HA 0.228 4.370 4.120 0.036 0.000 0.300 29 V C 0.012 176.120 176.094 0.024 0.000 1.019 29 V CA 0.680 62.991 62.300 0.018 0.000 1.160 29 V CB -1.124 30.707 31.823 0.013 0.000 0.901 29 V HN 0.835 nan 8.190 nan 0.000 0.481 30 N N 3.096 121.812 118.700 0.026 0.000 2.934 30 N HA 0.419 5.181 4.740 0.036 0.000 0.253 30 N C -1.143 174.382 175.510 0.026 0.000 1.466 30 N CA -0.778 52.291 53.050 0.032 0.000 0.858 30 N CB 1.283 39.804 38.487 0.057 0.000 1.459 30 N HN 0.557 nan 8.380 nan 0.000 0.532 31 N N -0.304 118.412 118.700 0.026 0.000 2.509 31 N HA 0.441 5.202 4.740 0.036 0.000 0.287 31 N C -1.081 174.454 175.510 0.042 0.000 1.121 31 N CA -0.180 52.882 53.050 0.019 0.000 0.977 31 N CB 1.479 39.965 38.487 -0.002 0.000 1.167 31 N HN 0.146 nan 8.380 nan 0.000 0.476 32 V N 2.377 122.308 119.914 0.029 0.000 2.531 32 V HA 0.478 4.620 4.120 0.036 0.000 0.301 32 V C -0.292 175.811 176.094 0.015 0.000 1.034 32 V CA -0.721 61.598 62.300 0.031 0.000 0.865 32 V CB 1.549 33.384 31.823 0.021 0.000 0.995 32 V HN 0.560 nan 8.190 nan 0.000 0.424 33 R N 4.219 124.723 120.500 0.007 0.000 2.514 33 R HA 0.636 4.998 4.340 0.036 0.000 0.296 33 R C -1.188 175.102 176.300 -0.016 0.000 1.012 33 R CA -0.708 55.385 56.100 -0.012 0.000 0.897 33 R CB 2.427 32.704 30.300 -0.039 0.000 1.184 33 R HN 0.556 nan 8.270 nan 0.000 0.440 37 G N 0.313 109.169 108.800 0.094 0.000 2.440 37 G HA2 0.089 4.070 3.960 0.036 0.000 0.218 37 G HA3 0.089 4.070 3.960 0.036 0.000 0.218 37 G C 1.737 176.724 174.900 0.145 0.000 1.154 37 G CA 1.292 46.478 45.100 0.143 0.000 0.767 37 G HN 1.431 nan 8.290 nan 0.000 0.552 38 A N 1.213 124.084 122.820 0.085 0.000 1.908 38 A HA -0.115 4.226 4.320 0.036 0.000 0.218 38 A C 2.190 179.805 177.584 0.053 0.000 1.181 38 A CA 1.981 54.051 52.037 0.055 0.000 0.627 38 A CB -0.571 18.448 19.000 0.031 0.000 0.818 38 A HN 0.481 nan 8.150 nan 0.000 0.445 39 N N -1.694 117.051 118.700 0.073 0.000 2.270 39 N HA -0.043 4.719 4.740 0.036 0.000 0.181 39 N C 1.360 176.942 175.510 0.119 0.000 1.016 39 N CA 1.109 54.204 53.050 0.075 0.000 0.870 39 N CB -0.247 38.280 38.487 0.067 0.000 0.979 39 N HN 0.498 nan 8.380 nan 0.000 0.431 40 F N 2.010 121.962 119.950 0.002 0.000 2.171 40 F HA -0.132 4.415 4.527 0.035 0.000 0.300 40 F C 2.205 178.022 175.800 0.028 0.000 1.090 40 F CA 1.334 59.327 58.000 -0.012 0.000 1.293 40 F CB -0.104 38.853 39.000 -0.072 0.000 1.013 40 F HN 0.004 nan 8.300 nan 0.000 0.486 41 Q N 0.550 120.285 119.800 -0.108 0.000 2.084 41 Q HA -0.162 4.199 4.340 0.036 0.000 0.202 41 Q C 2.399 178.279 176.000 -0.200 0.000 0.978 41 Q CA 1.603 57.282 55.803 -0.206 0.000 0.844 41 Q CB -0.506 28.190 28.738 -0.070 0.000 0.898 41 Q HN 0.487 nan 8.270 nan 0.000 0.426 42 R N -0.344 120.093 120.500 -0.105 0.000 2.083 42 R HA -0.147 4.214 4.340 0.036 0.000 0.237 42 R C 2.211 178.448 176.300 -0.106 0.000 1.137 42 R CA 1.430 57.473 56.100 -0.095 0.000 0.951 42 R CB -0.627 29.646 30.300 -0.044 0.000 0.851 42 R HN 0.185 nan 8.270 nan 0.000 0.434 43 F N 1.904 121.720 119.950 -0.223 0.000 2.091 43 F HA -0.276 4.265 4.527 0.023 0.000 0.299 43 F C 2.211 177.800 175.800 -0.351 0.000 1.103 43 F CA 2.003 59.863 58.000 -0.234 0.000 1.228 43 F CB -0.558 38.322 39.000 -0.200 0.000 0.984 43 F HN -0.087 nan 8.300 nan 0.000 0.477 44 T N 0.509 114.781 114.554 -0.471 0.000 2.699 44 T HA -0.212 4.159 4.350 0.036 0.000 0.268 44 T C 1.749 176.207 174.700 -0.403 0.000 1.036 44 T CA 1.731 63.516 62.100 -0.525 0.000 1.147 44 T CB -0.288 68.271 68.868 -0.514 0.000 0.862 44 T HN 0.312 nan 8.240 nan 0.000 0.446 45 E N 0.920 120.936 120.200 -0.307 0.000 2.077 45 E HA -0.075 4.297 4.350 0.036 0.000 0.193 45 E C 2.260 178.736 176.600 -0.207 0.000 0.989 45 E CA 0.594 56.861 56.400 -0.221 0.000 0.800 45 E CB -0.738 28.850 29.700 -0.186 0.000 0.746 45 E HN 0.349 nan 8.360 nan 0.000 0.452 46 L N 1.172 122.240 121.223 -0.258 0.000 2.021 46 L HA -0.209 4.153 4.340 0.036 0.000 0.215 46 L C 2.259 179.013 176.870 -0.194 0.000 1.074 46 L CA 1.594 56.324 54.840 -0.182 0.000 0.760 46 L CB -0.699 41.228 42.059 -0.221 0.000 0.889 46 L HN 0.079 nan 8.230 nan 0.000 0.433 47 L N -0.634 120.310 121.223 -0.466 0.000 2.261 47 L HA -0.195 4.166 4.340 0.036 0.000 0.216 47 L C 1.226 177.934 176.870 -0.270 0.000 1.114 47 L CA 1.171 55.690 54.840 -0.536 0.000 0.777 47 L CB -0.541 41.131 42.059 -0.644 0.000 0.910 47 L HN 0.364 nan 8.230 nan 0.000 0.440 48 D N -1.406 118.905 120.400 -0.149 0.000 2.395 48 D HA 0.053 4.715 4.640 0.036 0.000 0.213 48 D C 0.055 176.388 176.300 0.055 0.000 1.110 48 D CA -0.120 53.843 54.000 -0.062 0.000 0.835 48 D CB 0.297 41.059 40.800 -0.064 0.000 0.965 48 D HN -0.006 nan 8.370 nan 0.000 0.505 49 F N 2.819 122.720 119.950 -0.082 0.000 2.502 49 F HA 0.213 4.739 4.527 -0.001 0.000 0.371 49 F C 0.118 175.946 175.800 0.047 0.000 1.083 49 F CA -0.302 57.696 58.000 -0.002 0.000 1.174 49 F CB 0.289 39.301 39.000 0.020 0.000 1.096 49 F HN -0.412 nan 8.300 nan 0.000 0.545 50 K N 7.339 127.589 120.400 -0.251 0.000 2.422 50 K HA 0.430 4.771 4.320 0.036 0.000 0.251 50 K C -1.432 174.993 176.600 -0.292 0.000 0.933 50 K CA -0.610 55.472 56.287 -0.342 0.000 0.798 50 K CB 2.616 35.032 32.500 -0.141 0.000 1.238 50 K HN 0.729 nan 8.250 nan 0.000 0.428 51 Y N -1.389 118.705 120.300 -0.342 0.000 2.689 51 Y HA 0.589 5.141 4.550 0.002 0.000 0.333 51 Y C -1.548 174.306 175.900 -0.075 0.000 1.208 51 Y CA -1.402 56.601 58.100 -0.160 0.000 1.055 51 Y CB 1.067 39.404 38.460 -0.206 0.000 1.304 51 Y HN 0.313 nan 8.280 nan 0.000 0.455 52 L N 2.039 123.362 121.223 0.168 0.000 2.329 52 L HA 0.856 5.218 4.340 0.036 0.000 0.279 52 L C 0.414 177.409 176.870 0.208 0.000 1.014 52 L CA -0.093 54.791 54.840 0.072 0.000 0.814 52 L CB 1.317 43.398 42.059 0.036 0.000 1.257 52 L HN 1.221 nan 8.230 nan 0.000 0.424 53 G N 1.668 110.548 108.800 0.133 0.000 2.225 53 G HA2 0.394 4.375 3.960 0.036 0.000 0.203 53 G HA3 0.394 4.375 3.960 0.036 0.000 0.203 53 G C -0.395 174.616 174.900 0.186 0.000 1.335 53 G CA 0.115 45.312 45.100 0.161 0.000 1.183 53 G HN 1.204 nan 8.290 nan 0.000 0.488 54 G N -2.425 106.502 108.800 0.211 0.000 2.334 54 G HA2 0.497 4.478 3.960 0.036 0.000 0.249 54 G HA3 0.497 4.478 3.960 0.036 0.000 0.249 54 G C -0.874 174.108 174.900 0.136 0.000 1.327 54 G CA 0.569 45.786 45.100 0.195 0.000 0.979 54 G HN 1.763 nan 8.290 nan 0.000 0.471 55 V N 1.549 121.537 119.914 0.123 0.000 2.508 55 V HA 0.544 4.685 4.120 0.036 0.000 0.281 55 V C 0.986 177.106 176.094 0.044 0.000 1.041 55 V CA 0.382 62.747 62.300 0.108 0.000 1.016 55 V CB 0.643 32.548 31.823 0.137 0.000 0.984 55 V HN 1.587 nan 8.190 nan 0.000 0.478 56 A N 4.946 127.766 122.820 0.001 0.000 2.274 56 A HA 0.620 4.961 4.320 0.036 0.000 0.309 56 A C 0.622 178.184 177.584 -0.037 0.000 1.226 56 A CA -0.596 51.433 52.037 -0.013 0.000 0.853 56 A CB 0.557 19.546 19.000 -0.017 0.000 1.146 56 A HN 0.908 nan 8.150 nan 0.000 0.518 57 K N 1.290 121.678 120.400 -0.020 0.000 2.402 57 K HA 0.190 4.531 4.320 0.036 0.000 0.204 57 K C -0.255 176.334 176.600 -0.019 0.000 1.056 57 K CA 0.330 56.603 56.287 -0.023 0.000 1.069 57 K CB 0.656 33.151 32.500 -0.009 0.000 0.888 57 K HN 0.609 nan 8.250 nan 0.000 0.546 58 K N 0.467 120.857 120.400 -0.017 0.000 2.512 58 K HA 0.415 4.757 4.320 0.036 0.000 0.263 58 K C -1.172 175.419 176.600 -0.015 0.000 0.966 58 K CA -0.712 55.566 56.287 -0.014 0.000 0.851 58 K CB 2.402 34.896 32.500 -0.010 0.000 1.395 58 K HN -0.128 nan 8.250 nan 0.000 0.440 59 S N 1.443 117.134 115.700 -0.014 0.000 2.533 59 S HA 0.548 5.039 4.470 0.036 0.000 0.271 59 S C -2.641 171.951 174.600 -0.012 0.000 1.143 59 S CA -0.993 57.199 58.200 -0.014 0.000 0.891 59 S CB 0.992 64.183 63.200 -0.016 0.000 1.105 59 S HN 0.557 nan 8.310 nan 0.000 0.468 60 P HA 0.658 nan 4.420 nan 0.000 0.278 60 P C -0.800 176.492 177.300 -0.013 0.000 1.266 60 P CA -0.663 62.430 63.100 -0.012 0.000 0.807 60 P CB 0.452 32.145 31.700 -0.012 0.000 1.094 61 I N -2.606 117.955 120.570 -0.014 0.000 2.910 61 I HA 0.689 4.880 4.170 0.036 0.000 0.310 61 I C -0.243 175.862 176.117 -0.019 0.000 1.043 61 I CA -1.373 59.918 61.300 -0.015 0.000 1.053 61 I CB 2.075 40.068 38.000 -0.011 0.000 1.242 61 I HN 0.150 nan 8.210 nan 0.000 0.452 62 R N 3.245 123.731 120.500 -0.023 0.000 2.599 62 R HA 0.785 5.146 4.340 0.036 0.000 0.295 62 R C -1.352 174.923 176.300 -0.041 0.000 0.963 62 R CA -0.700 55.380 56.100 -0.033 0.000 0.883 62 R CB 2.373 32.654 30.300 -0.033 0.000 1.171 62 R HN 0.613 nan 8.270 nan 0.000 0.450 63 I N 1.613 122.147 120.570 -0.059 0.000 2.569 63 I HA 0.433 4.625 4.170 0.036 0.000 0.290 63 I C -0.524 175.521 176.117 -0.120 0.000 1.088 63 I CA -0.925 60.326 61.300 -0.081 0.000 1.047 63 I CB 2.223 40.174 38.000 -0.081 0.000 1.237 63 I HN 0.627 nan 8.210 nan 0.000 0.421 64 A N 5.921 128.663 122.820 -0.130 0.000 2.305 64 A HA 0.679 5.021 4.320 0.036 0.000 0.322 64 A C -0.360 177.076 177.584 -0.248 0.000 1.187 64 A CA -0.492 51.453 52.037 -0.154 0.000 0.825 64 A CB 1.099 20.037 19.000 -0.104 0.000 1.164 64 A HN 0.456 nan 8.150 nan 0.000 0.498 65 V N 4.870 124.586 119.914 -0.331 0.000 2.521 65 V HA 0.132 4.274 4.120 0.036 0.000 0.286 65 V C -0.753 175.165 176.094 -0.292 0.000 1.034 65 V CA -0.315 61.641 62.300 -0.572 0.000 1.045 65 V CB 0.980 32.414 31.823 -0.647 0.000 0.974 65 V HN 0.960 nan 8.190 nan 0.000 0.480 66 P HA 0.132 nan 4.420 nan 0.000 0.230 66 P C 0.155 177.518 177.300 0.104 0.000 1.168 66 P CA 0.666 63.758 63.100 -0.013 0.000 0.793 66 P CB 0.900 32.621 31.700 0.036 0.000 0.851 67 E N -1.239 119.112 120.200 0.251 0.000 2.412 67 E HA 0.323 4.695 4.350 0.036 0.000 0.279 67 E C -0.475 176.355 176.600 0.384 0.000 0.984 67 E CA -0.395 56.170 56.400 0.274 0.000 0.788 67 E CB 1.793 31.656 29.700 0.273 0.000 1.277 67 E HN -0.213 nan 8.360 nan 0.000 0.455 71 W N 4.083 125.478 121.300 0.157 0.000 2.706 71 W HA 0.499 5.177 4.660 0.030 0.000 0.346 71 W C -0.469 175.984 176.519 -0.110 0.000 1.071 71 W CA -0.528 56.864 57.345 0.078 0.000 1.206 71 W CB 1.556 31.043 29.460 0.046 0.000 1.413 71 W HN 0.463 nan 8.180 nan 0.000 0.542 72 H N 2.643 121.950 119.070 0.395 0.000 2.679 72 H HA 0.458 5.036 4.556 0.037 0.000 0.360 72 H C -1.436 174.027 175.328 0.225 0.000 1.105 72 H CA -0.967 55.227 56.048 0.244 0.000 1.196 72 H CB 2.595 32.443 29.762 0.144 0.000 1.636 72 H HN 0.227 nan 8.280 nan 0.000 0.531 73 L N 4.315 125.684 121.223 0.243 0.000 2.333 73 L HA 0.398 4.759 4.340 0.036 0.000 0.280 73 L C -1.238 175.709 176.870 0.128 0.000 1.004 73 L CA -0.551 54.386 54.840 0.163 0.000 0.820 73 L CB 0.831 42.950 42.059 0.100 0.000 1.247 73 L HN 0.438 nan 8.230 nan 0.000 0.416 74 I N 6.234 126.864 120.570 0.099 0.000 2.404 74 I HA 0.393 4.584 4.170 0.036 0.000 0.293 74 I C -0.375 175.763 176.117 0.034 0.000 0.992 74 I CA -0.537 60.797 61.300 0.058 0.000 1.149 74 I CB 1.721 39.742 38.000 0.035 0.000 1.315 74 I HN 0.425 nan 8.210 nan 0.000 0.446 75 I N 5.454 126.042 120.570 0.029 0.000 2.354 75 I HA 0.379 4.570 4.170 0.036 0.000 0.292 75 I C -0.279 175.852 176.117 0.023 0.000 0.989 75 I CA -0.493 60.820 61.300 0.021 0.000 1.188 75 I CB 1.306 39.316 38.000 0.017 0.000 1.342 75 I HN 0.633 nan 8.210 nan 0.000 0.457 76 D N 3.571 123.991 120.400 0.033 0.000 2.583 76 D HA 0.607 5.269 4.640 0.036 0.000 0.248 76 D C -0.476 175.889 176.300 0.108 0.000 1.209 76 D CA -0.753 53.276 54.000 0.048 0.000 0.848 76 D CB 1.890 42.705 40.800 0.025 0.000 1.431 76 D HN 0.420 nan 8.370 nan 0.000 0.436 77 A N 0.451 123.333 122.820 0.104 0.000 2.507 77 A HA 0.185 4.527 4.320 0.036 0.000 0.270 77 A C 0.458 178.108 177.584 0.111 0.000 1.318 77 A CA -0.405 51.733 52.037 0.167 0.000 0.924 77 A CB -0.592 18.469 19.000 0.101 0.000 1.061 77 A HN 0.561 nan 8.150 nan 0.000 0.516 78 E N 0.324 120.556 120.200 0.054 0.000 2.493 78 E HA 0.284 4.655 4.350 0.036 0.000 0.255 78 E C 1.248 177.693 176.600 -0.258 0.000 0.999 78 E CA 0.800 57.169 56.400 -0.052 0.000 0.934 78 E CB -0.084 29.601 29.700 -0.025 0.000 0.940 78 E HN 0.771 nan 8.360 nan 0.000 0.473 79 G N 4.108 112.767 108.800 -0.235 0.000 2.162 79 G HA2 -0.241 3.740 3.960 0.036 0.000 0.260 79 G HA3 -0.241 3.740 3.960 0.036 0.000 0.260 79 G C -0.153 174.485 174.900 -0.437 0.000 0.976 79 G CA 0.397 45.291 45.100 -0.344 0.000 0.655 79 G HN 0.713 nan 8.290 nan 0.000 0.533 80 H N -0.680 118.397 119.070 0.012 0.000 2.834 80 H HA 0.588 5.181 4.556 0.061 0.000 0.369 80 H C 1.478 176.811 175.328 0.008 0.000 1.174 80 H CA -0.049 56.005 56.048 0.010 0.000 1.165 80 H CB 1.612 31.380 29.762 0.010 0.000 1.820 80 H HN 0.253 nan 8.280 nan 0.000 0.558 81 S N 0.389 116.171 115.700 0.136 0.000 2.406 81 S HA 0.104 4.595 4.470 0.036 0.000 0.228 81 S C 1.020 175.655 174.600 0.059 0.000 1.020 81 S CA 0.679 58.920 58.200 0.070 0.000 0.965 81 S CB 0.204 63.435 63.200 0.051 0.000 0.798 81 S HN 0.799 nan 8.310 nan 0.000 0.488 82 G N 0.130 108.971 108.800 0.068 0.000 2.649 82 G HA2 0.558 4.540 3.960 0.036 0.000 0.290 82 G HA3 0.558 4.540 3.960 0.036 0.000 0.290 82 G C -1.945 172.981 174.900 0.044 0.000 1.426 82 G CA -0.923 44.204 45.100 0.045 0.000 0.794 82 G HN 0.319 nan 8.290 nan 0.000 0.483 83 L N 1.525 122.765 121.223 0.029 0.000 2.281 83 L HA 0.738 5.100 4.340 0.036 0.000 0.285 83 L C 0.920 177.794 176.870 0.007 0.000 1.074 83 L CA -0.399 54.454 54.840 0.022 0.000 0.817 83 L CB 0.581 42.652 42.059 0.020 0.000 1.168 83 L HN 0.869 nan 8.230 nan 0.000 0.434 84 A N 4.225 127.043 122.820 -0.004 0.000 2.445 84 A HA 0.280 4.622 4.320 0.036 0.000 0.242 84 A C 0.247 177.828 177.584 -0.005 0.000 1.075 84 A CA -0.324 51.705 52.037 -0.014 0.000 0.777 84 A CB -0.087 18.895 19.000 -0.031 0.000 1.013 84 A HN 0.792 nan 8.150 nan 0.000 0.493 85 E N 0.356 120.553 120.200 -0.005 0.000 2.383 85 E HA 0.428 4.799 4.350 0.036 0.000 0.264 85 E C 0.242 176.840 176.600 -0.004 0.000 1.050 85 E CA 0.926 57.324 56.400 -0.002 0.000 0.896 85 E CB 0.688 30.387 29.700 -0.002 0.000 0.982 85 E HN 0.805 nan 8.360 nan 0.000 0.424 86 S N 0.556 116.256 115.700 -0.000 0.000 2.596 86 S HA 0.789 5.280 4.470 0.036 0.000 0.270 86 S C -1.044 173.557 174.600 0.002 0.000 1.155 86 S CA -0.773 57.427 58.200 -0.000 0.000 0.827 86 S CB 1.573 64.775 63.200 0.003 0.000 1.130 86 S HN 0.505 nan 8.310 nan 0.000 0.467 87 S N -0.203 115.497 115.700 0.001 0.000 2.556 87 S HA 0.822 5.313 4.470 0.036 0.000 0.271 87 S C -1.449 173.152 174.600 0.001 0.000 1.135 87 S CA -0.741 57.461 58.200 0.002 0.000 0.858 87 S CB 1.382 64.582 63.200 -0.000 0.000 1.114 87 S HN 1.891 nan 8.310 nan 0.000 0.468 88 V N 1.777 121.692 119.914 0.002 0.000 2.686 88 V HA 0.757 4.899 4.120 0.036 0.000 0.306 88 V C -0.755 175.337 176.094 -0.004 0.000 1.065 88 V CA -0.442 61.857 62.300 -0.001 0.000 0.894 88 V CB 1.651 33.477 31.823 0.005 0.000 1.004 88 V HN 1.163 nan 8.190 nan 0.000 0.424 92 P HA 0.356 nan 4.420 nan 0.000 0.266 92 P C -0.279 177.007 177.300 -0.022 0.000 1.193 92 P CA -0.242 62.847 63.100 -0.019 0.000 0.770 92 P CB 0.588 32.280 31.700 -0.014 0.000 0.836 93 A N 2.526 125.333 122.820 -0.021 0.000 2.445 93 A HA 0.149 4.490 4.320 0.036 0.000 0.242 93 A C 0.328 177.902 177.584 -0.017 0.000 1.075 93 A CA -0.433 51.590 52.037 -0.022 0.000 0.777 93 A CB 0.017 19.007 19.000 -0.017 0.000 1.013 93 A HN 0.532 nan 8.150 nan 0.000 0.493 94 Q N 0.759 120.548 119.800 -0.018 0.000 2.340 94 Q HA 0.299 4.660 4.340 0.036 0.000 0.249 94 Q C -2.225 173.769 176.000 -0.010 0.000 0.957 94 Q CA -1.525 54.270 55.803 -0.013 0.000 0.882 94 Q CB -0.270 28.459 28.738 -0.014 0.000 1.235 94 Q HN 0.449 nan 8.270 nan 0.000 0.439 95 P HA 0.055 nan 4.420 nan 0.000 0.267 95 P C -0.852 176.446 177.300 -0.004 0.000 1.205 95 P CA 0.323 63.420 63.100 -0.005 0.000 0.765 95 P CB 0.515 32.213 31.700 -0.004 0.000 0.828 96 Q N 1.207 121.006 119.800 -0.002 0.000 2.347 96 Q HA 0.667 5.029 4.340 0.036 0.000 0.271 96 Q C -0.815 175.185 176.000 0.001 0.000 1.064 96 Q CA -1.001 54.801 55.803 -0.002 0.000 0.800 96 Q CB 2.629 31.366 28.738 -0.002 0.000 1.304 96 Q HN 0.490 nan 8.270 nan 0.000 0.438 97 A N 1.476 124.296 122.820 0.000 0.000 2.371 97 A HA 0.476 4.818 4.320 0.036 0.000 0.257 97 A C -0.171 177.414 177.584 0.003 0.000 1.089 97 A CA -0.164 51.874 52.037 0.001 0.000 0.794 97 A CB 0.495 19.495 19.000 0.001 0.000 1.029 97 A HN 0.605 nan 8.150 nan 0.000 0.488 98 T N 3.107 117.664 114.554 0.004 0.000 2.780 98 T HA 0.449 4.820 4.350 0.036 0.000 0.294 98 T C 0.204 174.906 174.700 0.004 0.000 0.949 98 T CA 0.040 62.143 62.100 0.005 0.000 1.074 98 T CB 0.050 68.922 68.868 0.007 0.000 0.910 98 T HN 0.417 nan 8.240 nan 0.000 0.501 99 L N 3.242 124.467 121.223 0.004 0.000 2.421 99 L HA 0.582 4.943 4.340 0.036 0.000 0.263 99 L C 1.225 178.097 176.870 0.003 0.000 1.122 99 L CA -0.717 54.125 54.840 0.003 0.000 0.804 99 L CB 0.855 42.915 42.059 0.002 0.000 1.150 99 L HN 0.730 nan 8.230 nan 0.000 0.457 100 T N -1.587 112.969 114.554 0.002 0.000 2.858 100 T HA 0.548 4.919 4.350 0.036 0.000 0.285 100 T C -0.122 174.579 174.700 0.002 0.000 1.052 100 T CA -1.120 60.981 62.100 0.002 0.000 1.009 100 T CB 1.414 70.284 68.868 0.002 0.000 1.241 100 T HN 0.441 nan 8.240 nan 0.000 0.542 101 R N 0.418 120.919 120.500 0.002 0.000 2.637 101 R HA 0.431 4.792 4.340 0.036 0.000 0.269 101 R C 0.108 176.409 176.300 0.001 0.000 1.089 101 R CA -0.782 55.319 56.100 0.001 0.000 1.177 101 R CB 0.515 30.816 30.300 0.001 0.000 1.091 101 R HN 0.534 nan 8.270 nan 0.000 0.540 102 K N 0.861 121.261 120.400 0.001 0.000 2.355 102 K HA 0.119 4.460 4.320 0.036 0.000 0.270 102 K C -0.141 176.459 176.600 0.001 0.000 1.003 102 K CA -0.215 56.072 56.287 0.000 0.000 0.957 102 K CB 0.836 33.336 32.500 0.000 0.000 0.939 102 K HN 0.618 nan 8.250 nan 0.000 0.482 103 A N 2.640 125.460 122.820 0.000 0.000 2.537 103 A HA 0.037 4.379 4.320 0.036 0.000 0.260 103 A C 0.564 178.148 177.584 0.000 0.000 1.082 103 A CA 0.013 52.050 52.037 0.001 0.000 0.765 103 A CB -0.363 18.637 19.000 0.000 0.000 1.019 103 A HN 0.780 nan 8.150 nan 0.000 0.507 104 S N 0.000 115.700 115.700 0.000 0.000 2.498 104 S HA 0.000 4.491 4.470 0.036 0.000 0.327 104 S CA 0.000 58.200 58.200 0.000 0.000 1.107 104 S CB 0.000 63.200 63.200 0.000 0.000 0.593 104 S HN 0.000 nan 8.310 nan 0.000 0.517