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 2wh5_1_C DATA FIRST_RESID 9 DATA SEQUENCE QKQFQAAVSV IQNLPKNGSY RPSYEEMLRF YSYYKQATMG PCLVPRPGFW DATA SEQUENCE DPIGRYKWDA WNSLGKMSRE EAMSAYITEM KLVAQKVIDT 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 9 Q HA 0.000 nan 4.340 nan 0.000 0.214 9 Q C 0.000 176.093 176.000 0.155 0.000 1.003 9 Q CA 0.000 55.873 55.803 0.117 0.000 1.022 9 Q CB 0.000 28.763 28.738 0.042 0.000 1.108 10 K N 1.376 121.829 120.400 0.089 0.000 2.097 10 K HA -0.130 4.190 4.320 -0.000 0.000 0.206 10 K C 1.539 178.183 176.600 0.073 0.000 1.049 10 K CA 1.777 58.104 56.287 0.068 0.000 0.933 10 K CB -0.786 31.738 32.500 0.041 0.000 0.717 10 K HN 0.475 nan 8.250 nan 0.000 0.442 11 Q N -1.672 118.182 119.800 0.089 0.000 2.167 11 Q HA -0.069 4.271 4.340 -0.000 0.000 0.202 11 Q C 1.992 178.073 176.000 0.135 0.000 0.970 11 Q CA 1.475 57.333 55.803 0.093 0.000 0.855 11 Q CB -0.209 28.582 28.738 0.090 0.000 0.911 11 Q HN 0.693 nan 8.270 nan 0.000 0.438 12 F N 1.172 121.138 119.950 0.026 0.000 2.113 12 F HA -0.168 4.359 4.527 -0.000 0.000 0.297 12 F C 2.062 177.858 175.800 -0.005 0.000 1.103 12 F CA 1.724 59.735 58.000 0.020 0.000 1.248 12 F CB -0.153 38.830 39.000 -0.030 0.000 0.999 12 F HN 0.064 nan 8.300 nan 0.000 0.475 13 Q N 0.266 119.999 119.800 -0.111 0.000 2.181 13 Q HA -0.164 4.175 4.340 -0.000 0.000 0.205 13 Q C 2.387 178.290 176.000 -0.162 0.000 0.980 13 Q CA 1.737 57.422 55.803 -0.197 0.000 0.862 13 Q CB -0.453 28.268 28.738 -0.030 0.000 0.905 13 Q HN 0.575 nan 8.270 nan 0.000 0.429 14 A N 0.628 123.401 122.820 -0.078 0.000 1.855 14 A HA -0.103 4.217 4.320 -0.000 0.000 0.215 14 A C 2.277 179.828 177.584 -0.055 0.000 1.191 14 A CA 1.506 53.515 52.037 -0.047 0.000 0.613 14 A CB -1.032 17.964 19.000 -0.006 0.000 0.829 14 A HN 0.411 nan 8.150 nan 0.000 0.442 15 A N -0.569 122.233 122.820 -0.029 0.000 1.940 15 A HA -0.048 4.272 4.320 -0.000 0.000 0.219 15 A C 2.240 179.827 177.584 0.005 0.000 1.176 15 A CA 1.928 53.995 52.037 0.050 0.000 0.631 15 A CB -0.976 18.161 19.000 0.228 0.000 0.814 15 A HN 0.399 nan 8.150 nan 0.000 0.446 16 V N -0.742 119.042 119.914 -0.217 0.000 2.295 16 V HA -0.209 3.911 4.120 -0.000 0.000 0.246 16 V C 2.793 178.791 176.094 -0.160 0.000 1.049 16 V CA 2.332 64.465 62.300 -0.277 0.000 1.024 16 V CB -0.720 30.785 31.823 -0.530 0.000 0.648 16 V HN 0.568 nan 8.190 nan 0.000 0.447 17 S N -0.615 115.005 115.700 -0.134 0.000 2.382 17 S HA -0.150 4.320 4.470 -0.000 0.000 0.228 17 S C 1.984 176.537 174.600 -0.078 0.000 1.027 17 S CA 1.345 59.489 58.200 -0.093 0.000 0.991 17 S CB -0.102 63.055 63.200 -0.071 0.000 0.823 17 S HN 0.353 nan 8.310 nan 0.000 0.469 18 V N 2.425 122.298 119.914 -0.069 0.000 2.287 18 V HA -0.179 3.941 4.120 -0.000 0.000 0.248 18 V C 2.199 178.237 176.094 -0.093 0.000 1.053 18 V CA 1.392 63.652 62.300 -0.066 0.000 1.027 18 V CB -0.510 31.282 31.823 -0.051 0.000 0.646 18 V HN 0.450 nan 8.190 nan 0.000 0.447 19 I N -0.405 120.095 120.570 -0.116 0.000 2.179 19 I HA -0.293 3.877 4.170 -0.000 0.000 0.242 19 I C 2.544 178.578 176.117 -0.138 0.000 1.088 19 I CA 1.751 62.948 61.300 -0.172 0.000 1.357 19 I CB -1.227 36.639 38.000 -0.225 0.000 1.051 19 I HN 0.413 nan 8.210 nan 0.000 0.409 20 Q N 0.460 120.186 119.800 -0.123 0.000 2.181 20 Q HA -0.150 4.190 4.340 -0.000 0.000 0.205 20 Q C 1.664 177.617 176.000 -0.078 0.000 0.980 20 Q CA 1.323 57.063 55.803 -0.106 0.000 0.862 20 Q CB 0.007 28.683 28.738 -0.103 0.000 0.905 20 Q HN 0.499 nan 8.270 nan 0.000 0.429 21 N N -0.431 118.226 118.700 -0.071 0.000 2.280 21 N HA 0.022 4.762 4.740 -0.000 0.000 0.192 21 N C -0.486 174.993 175.510 -0.051 0.000 1.109 21 N CA -0.074 52.944 53.050 -0.054 0.000 0.855 21 N CB 0.425 38.883 38.487 -0.047 0.000 0.974 21 N HN 0.134 nan 8.380 nan 0.000 0.482 22 L N 2.711 123.896 121.223 -0.063 0.000 2.514 22 L HA 0.121 4.461 4.340 -0.000 0.000 0.280 22 L C -1.750 175.096 176.870 -0.040 0.000 1.223 22 L CA -1.042 53.764 54.840 -0.055 0.000 0.864 22 L CB -0.324 41.691 42.059 -0.074 0.000 1.118 22 L HN -0.024 nan 8.230 nan 0.000 0.494 23 P HA 0.070 nan 4.420 nan 0.000 0.263 23 P C 0.517 177.806 177.300 -0.018 0.000 1.175 23 P CA 0.525 63.614 63.100 -0.019 0.000 0.761 23 P CB 0.349 32.043 31.700 -0.010 0.000 0.794 24 K N 2.462 122.851 120.400 -0.018 0.000 2.009 24 K HA -0.161 4.159 4.320 -0.000 0.000 0.210 24 K C 1.001 177.593 176.600 -0.013 0.000 1.049 24 K CA 1.787 58.064 56.287 -0.017 0.000 0.929 24 K CB -0.763 31.727 32.500 -0.016 0.000 0.714 24 K HN 0.546 nan 8.250 nan 0.000 0.440 25 N N -1.980 116.714 118.700 -0.010 0.000 2.402 25 N HA 0.744 5.484 4.740 -0.000 0.000 0.294 25 N C 0.049 175.558 175.510 -0.001 0.000 1.203 25 N CA 0.217 53.261 53.050 -0.010 0.000 0.838 25 N CB 2.052 40.531 38.487 -0.013 0.000 1.306 25 N HN 0.615 nan 8.380 nan 0.000 0.510 26 G N -1.322 107.479 108.800 0.002 0.000 2.323 26 G HA2 0.089 4.049 3.960 -0.000 0.000 0.291 26 G HA3 0.089 4.049 3.960 -0.000 0.000 0.291 26 G C 0.386 175.300 174.900 0.025 0.000 1.278 26 G CA 0.239 45.348 45.100 0.015 0.000 0.860 26 G HN 0.439 nan 8.290 nan 0.000 0.504 27 S N -1.570 114.155 115.700 0.042 0.000 2.407 27 S HA -0.117 4.353 4.470 -0.000 0.000 0.235 27 S C 0.922 175.584 174.600 0.104 0.000 1.036 27 S CA 1.848 60.082 58.200 0.057 0.000 1.013 27 S CB -0.365 62.871 63.200 0.059 0.000 0.820 27 S HN 0.972 nan 8.310 nan 0.000 0.476 28 Y N 1.536 121.820 120.300 -0.027 0.000 2.342 28 Y HA 0.583 5.133 4.550 -0.000 0.000 0.334 28 Y C 0.222 176.100 175.900 -0.037 0.000 1.067 28 Y CA -0.489 57.593 58.100 -0.029 0.000 1.128 28 Y CB 1.064 39.509 38.460 -0.025 0.000 1.200 28 Y HN 0.219 nan 8.280 nan 0.000 0.464 29 R N 5.780 125.884 120.500 -0.660 0.000 2.352 29 R HA 0.534 4.874 4.340 -0.000 0.000 0.304 29 R C -3.031 172.814 176.300 -0.759 0.000 1.104 29 R CA -1.912 53.885 56.100 -0.506 0.000 0.991 29 R CB -0.706 29.395 30.300 -0.332 0.000 1.140 29 R HN 0.559 nan 8.270 nan 0.000 0.540 30 P HA 0.087 nan 4.420 nan 0.000 0.268 30 P C 0.111 177.262 177.300 -0.248 0.000 1.208 30 P CA -0.015 62.925 63.100 -0.268 0.000 0.777 30 P CB 1.047 32.766 31.700 0.031 0.000 0.875 31 S N 1.539 117.156 115.700 -0.138 0.000 2.592 31 S HA 0.134 4.603 4.470 -0.000 0.000 0.271 31 S C 0.781 175.337 174.600 -0.073 0.000 1.326 31 S CA -0.259 57.838 58.200 -0.171 0.000 1.024 31 S CB 0.113 63.268 63.200 -0.074 0.000 0.921 31 S HN 0.273 nan 8.310 nan 0.000 0.527 32 Y N 1.185 121.463 120.300 -0.038 0.000 2.102 32 Y HA -0.209 4.341 4.550 -0.000 0.000 0.280 32 Y C 2.676 178.574 175.900 -0.003 0.000 1.178 32 Y CA 1.837 59.909 58.100 -0.047 0.000 1.146 32 Y CB -1.194 37.204 38.460 -0.103 0.000 0.968 32 Y HN 0.995 nan 8.280 nan 0.000 0.504 33 E N 0.453 120.752 120.200 0.164 0.000 2.065 33 E HA -0.288 4.061 4.350 -0.000 0.000 0.201 33 E C 1.898 178.552 176.600 0.090 0.000 1.016 33 E CA 2.165 58.629 56.400 0.107 0.000 0.818 33 E CB -0.308 29.435 29.700 0.073 0.000 0.749 33 E HN 0.601 nan 8.360 nan 0.000 0.453 34 E N 0.055 120.314 120.200 0.099 0.000 2.058 34 E HA -0.225 4.125 4.350 -0.000 0.000 0.194 34 E C 2.275 179.023 176.600 0.248 0.000 0.997 34 E CA 1.894 58.375 56.400 0.135 0.000 0.801 34 E CB -0.197 29.634 29.700 0.219 0.000 0.746 34 E HN 0.408 nan 8.360 nan 0.000 0.450 35 M N 0.291 120.036 119.600 0.243 0.000 2.080 35 M HA -0.215 4.265 4.480 -0.000 0.000 0.260 35 M C 2.307 178.766 176.300 0.265 0.000 1.068 35 M CA 1.440 56.899 55.300 0.265 0.000 1.109 35 M CB -0.289 32.424 32.600 0.188 0.000 1.342 35 M HN 0.145 nan 8.290 nan 0.000 0.405 36 L N -0.832 120.508 121.223 0.195 0.000 2.093 36 L HA -0.191 4.148 4.340 -0.000 0.000 0.208 36 L C 2.778 179.727 176.870 0.132 0.000 1.085 36 L CA 0.877 55.833 54.840 0.194 0.000 0.755 36 L CB -0.619 41.533 42.059 0.154 0.000 0.904 36 L HN 0.268 nan 8.230 nan 0.000 0.435 37 R N -0.195 120.312 120.500 0.013 0.000 2.070 37 R HA -0.137 4.203 4.340 -0.000 0.000 0.233 37 R C 2.240 178.484 176.300 -0.093 0.000 1.137 37 R CA 1.567 57.553 56.100 -0.190 0.000 0.945 37 R CB -0.997 29.171 30.300 -0.221 0.000 0.845 37 R HN 0.240 nan 8.270 nan 0.000 0.430 38 F N -0.200 119.824 119.950 0.124 0.000 2.134 38 F HA -0.210 4.317 4.527 -0.000 0.000 0.299 38 F C 2.438 178.456 175.800 0.362 0.000 1.097 38 F CA 1.163 59.275 58.000 0.186 0.000 1.264 38 F CB -0.917 38.128 39.000 0.075 0.000 1.001 38 F HN 0.070 nan 8.300 nan 0.000 0.479 39 Y N 0.975 121.469 120.300 0.324 0.000 2.145 39 Y HA -0.260 4.289 4.550 -0.000 0.000 0.286 39 Y C 2.727 178.720 175.900 0.155 0.000 1.145 39 Y CA 1.725 59.962 58.100 0.229 0.000 1.148 39 Y CB -0.779 37.765 38.460 0.141 0.000 0.981 39 Y HN 0.074 nan 8.280 nan 0.000 0.507 40 S N -0.869 114.816 115.700 -0.024 0.000 2.371 40 S HA -0.206 4.263 4.470 -0.000 0.000 0.224 40 S C 1.835 176.337 174.600 -0.163 0.000 1.029 40 S CA 1.163 59.245 58.200 -0.198 0.000 0.978 40 S CB -1.257 61.899 63.200 -0.072 0.000 0.833 40 S HN 0.496 nan 8.310 nan 0.000 0.466 41 Y N 0.788 121.150 120.300 0.103 0.000 2.181 41 Y HA -0.030 4.520 4.550 -0.000 0.000 0.288 41 Y C 2.464 178.444 175.900 0.135 0.000 1.146 41 Y CA 0.582 58.781 58.100 0.165 0.000 1.164 41 Y CB -1.314 37.342 38.460 0.327 0.000 0.982 41 Y HN 0.424 nan 8.280 nan 0.000 0.515 42 Y N 1.099 121.548 120.300 0.249 0.000 2.181 42 Y HA -0.227 4.323 4.550 -0.000 0.000 0.288 42 Y C 2.132 177.894 175.900 -0.229 0.000 1.146 42 Y CA 1.670 59.798 58.100 0.047 0.000 1.164 42 Y CB -0.134 38.366 38.460 0.067 0.000 0.982 42 Y HN -0.153 nan 8.280 nan 0.000 0.515 43 K N 0.129 120.173 120.400 -0.593 0.000 2.025 43 K HA -0.214 4.106 4.320 -0.000 0.000 0.207 43 K C 2.112 178.307 176.600 -0.675 0.000 1.049 43 K CA 1.637 57.298 56.287 -1.043 0.000 0.933 43 K CB -0.768 30.452 32.500 -2.134 0.000 0.714 43 K HN 0.366 nan 8.250 nan 0.000 0.438 44 Q N 0.701 120.278 119.800 -0.373 0.000 2.135 44 Q HA -0.075 4.264 4.340 -0.000 0.000 0.204 44 Q C 1.842 177.774 176.000 -0.113 0.000 0.981 44 Q CA 1.868 57.672 55.803 0.001 0.000 0.856 44 Q CB -0.262 28.553 28.738 0.129 0.000 0.902 44 Q HN 0.331 nan 8.270 nan 0.000 0.425 45 A N -0.834 121.846 122.820 -0.232 0.000 1.898 45 A HA -0.146 4.173 4.320 -0.000 0.000 0.216 45 A C 2.223 179.591 177.584 -0.361 0.000 1.181 45 A CA 1.991 53.802 52.037 -0.377 0.000 0.620 45 A CB -0.890 17.727 19.000 -0.638 0.000 0.819 45 A HN 0.607 nan 8.150 nan 0.000 0.442 46 T N -3.863 110.449 114.554 -0.402 0.000 2.953 46 T HA 0.173 4.523 4.350 -0.000 0.000 0.247 46 T C 1.626 176.209 174.700 -0.196 0.000 1.029 46 T CA 1.162 63.064 62.100 -0.331 0.000 1.144 46 T CB -0.148 68.422 68.868 -0.498 0.000 0.870 46 T HN 0.240 nan 8.240 nan 0.000 0.446 47 M N 0.950 120.444 119.600 -0.175 0.000 2.333 47 M HA 0.402 4.882 4.480 -0.000 0.000 0.257 47 M C 1.223 177.595 176.300 0.119 0.000 1.078 47 M CA 0.176 55.470 55.300 -0.011 0.000 1.005 47 M CB 0.685 33.295 32.600 0.016 0.000 1.444 47 M HN 0.668 nan 8.290 nan 0.000 0.496 48 G N 1.534 110.385 108.800 0.085 0.000 2.698 48 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.233 48 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.233 48 G C -2.914 172.146 174.900 0.266 0.000 1.352 48 G CA -1.239 43.934 45.100 0.121 0.000 0.879 48 G HN 0.130 nan 8.290 nan 0.000 0.567 49 P HA 0.313 nan 4.420 nan 0.000 0.267 49 P C 0.527 177.632 177.300 -0.324 0.000 1.200 49 P CA -0.003 63.059 63.100 -0.063 0.000 0.772 49 P CB 0.723 32.362 31.700 -0.101 0.000 0.855 50 C N 5.094 123.816 119.300 -0.964 0.000 2.619 50 C HA 0.209 4.669 4.460 -0.000 0.000 0.389 50 C C 1.142 175.669 174.990 -0.771 0.000 1.314 50 C CA 0.214 58.229 59.018 -1.672 0.000 1.678 50 C CB -2.413 23.934 27.740 -2.322 0.000 2.398 50 C HN 0.500 nan 8.230 nan 0.000 0.582 51 L N 6.455 127.401 121.223 -0.462 0.000 3.135 51 L HA 0.183 4.523 4.340 -0.000 0.000 0.279 51 L C 0.755 177.617 176.870 -0.013 0.000 1.200 51 L CA -0.080 54.666 54.840 -0.157 0.000 1.016 51 L CB 0.076 42.084 42.059 -0.086 0.000 1.391 51 L HN 0.708 nan 8.230 nan 0.000 0.588 52 V N -2.323 117.589 119.914 -0.004 0.000 3.185 52 V HA 0.415 4.535 4.120 -0.000 0.000 0.305 52 V C -2.059 174.214 176.094 0.298 0.000 1.090 52 V CA -1.554 60.843 62.300 0.161 0.000 1.107 52 V CB -0.261 31.705 31.823 0.238 0.000 1.061 52 V HN -0.031 nan 8.190 nan 0.000 0.480 53 P HA 0.256 nan 4.420 nan 0.000 0.270 53 P C -0.801 176.503 177.300 0.007 0.000 1.227 53 P CA -0.260 62.891 63.100 0.084 0.000 0.788 53 P CB 0.309 32.038 31.700 0.048 0.000 0.926 54 R N 1.648 121.932 120.500 -0.361 0.000 2.494 54 R HA 0.481 4.821 4.340 -0.000 0.000 0.305 54 R C -2.477 173.606 176.300 -0.361 0.000 0.959 54 R CA -1.876 53.750 56.100 -0.789 0.000 0.864 54 R CB 0.537 29.777 30.300 -1.768 0.000 1.159 54 R HN 0.319 nan 8.270 nan 0.000 0.446 55 P HA 0.126 nan 4.420 nan 0.000 0.270 55 P C -0.252 176.992 177.300 -0.093 0.000 1.223 55 P CA -0.201 62.855 63.100 -0.073 0.000 0.785 55 P CB 0.781 32.482 31.700 0.000 0.000 0.923 56 G N -0.151 108.638 108.800 -0.018 0.000 2.509 56 G HA2 0.105 4.065 3.960 -0.000 0.000 0.269 56 G HA3 0.105 4.065 3.960 -0.000 0.000 0.269 56 G C 0.420 175.339 174.900 0.031 0.000 1.416 56 G CA -0.471 44.637 45.100 0.013 0.000 1.052 56 G HN 0.456 nan 8.290 nan 0.000 0.542 57 F N -0.726 119.148 119.950 -0.126 0.000 2.095 57 F HA -0.084 4.443 4.527 -0.000 0.000 0.298 57 F C 1.994 177.605 175.800 -0.314 0.000 1.104 57 F CA 1.493 59.326 58.000 -0.278 0.000 1.232 57 F CB -0.154 38.587 39.000 -0.433 0.000 0.987 57 F HN 0.411 nan 8.300 nan 0.000 0.475 58 W N 0.171 121.461 121.300 -0.018 0.000 3.096 58 W HA 0.007 4.666 4.660 -0.000 0.000 0.241 58 W C 0.588 177.032 176.519 -0.124 0.000 1.316 58 W CA 0.292 57.565 57.345 -0.120 0.000 1.520 58 W CB -0.136 29.344 29.460 0.035 0.000 1.128 58 W HN -0.059 nan 8.180 nan 0.000 0.707 59 D N -1.074 119.333 120.400 0.012 0.000 2.739 59 D HA 0.153 4.793 4.640 -0.000 0.000 0.335 59 D C -1.771 174.509 176.300 -0.033 0.000 1.216 59 D CA -2.193 51.816 54.000 0.015 0.000 0.808 59 D CB 0.599 41.431 40.800 0.054 0.000 1.121 59 D HN -0.147 nan 8.370 nan 0.000 0.499 60 P HA -0.123 nan 4.420 nan 0.000 0.216 60 P C 1.728 179.113 177.300 0.142 0.000 1.153 60 P CA 0.946 64.034 63.100 -0.019 0.000 0.858 60 P CB 0.464 32.138 31.700 -0.044 0.000 0.789 61 I N -0.856 119.757 120.570 0.071 0.000 2.252 61 I HA -0.156 4.014 4.170 -0.000 0.000 0.245 61 I C 2.591 178.763 176.117 0.090 0.000 1.102 61 I CA 1.642 62.981 61.300 0.066 0.000 1.385 61 I CB -1.319 36.667 38.000 -0.023 0.000 1.064 61 I HN -0.003 nan 8.210 nan 0.000 0.414 62 G N 0.988 109.832 108.800 0.074 0.000 2.529 62 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.219 62 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.219 62 G C 1.803 176.799 174.900 0.160 0.000 1.177 62 G CA 0.776 45.943 45.100 0.111 0.000 0.773 62 G HN 0.302 nan 8.290 nan 0.000 0.573 63 R N -1.042 119.507 120.500 0.082 0.000 2.081 63 R HA -0.071 4.269 4.340 -0.000 0.000 0.235 63 R C 2.405 178.758 176.300 0.088 0.000 1.131 63 R CA 1.401 57.522 56.100 0.035 0.000 0.960 63 R CB -0.498 29.729 30.300 -0.122 0.000 0.856 63 R HN 0.479 nan 8.270 nan 0.000 0.436 64 Y N 1.314 121.654 120.300 0.067 0.000 2.145 64 Y HA -0.187 4.363 4.550 -0.000 0.000 0.286 64 Y C 2.330 178.305 175.900 0.126 0.000 1.145 64 Y CA 1.478 59.614 58.100 0.059 0.000 1.148 64 Y CB -0.056 38.379 38.460 -0.041 0.000 0.981 64 Y HN -0.044 nan 8.280 nan 0.000 0.507 65 K N -1.405 119.144 120.400 0.248 0.000 2.032 65 K HA -0.276 4.044 4.320 -0.000 0.000 0.209 65 K C 2.009 178.923 176.600 0.524 0.000 1.048 65 K CA 1.913 58.333 56.287 0.221 0.000 0.927 65 K CB -0.856 31.544 32.500 -0.166 0.000 0.712 65 K HN 0.407 nan 8.250 nan 0.000 0.441 66 W N 2.978 124.454 121.300 0.293 0.000 2.354 66 W HA -0.218 4.442 4.660 -0.000 0.000 0.315 66 W C 1.587 178.219 176.519 0.189 0.000 1.206 66 W CA 1.689 59.200 57.345 0.277 0.000 1.290 66 W CB -0.091 29.452 29.460 0.139 0.000 1.152 66 W HN 0.075 nan 8.180 nan 0.000 0.489 67 D N -0.048 120.665 120.400 0.521 0.000 2.149 67 D HA -0.196 4.444 4.640 -0.000 0.000 0.198 67 D C 2.191 178.580 176.300 0.149 0.000 0.990 67 D CA 1.956 56.151 54.000 0.325 0.000 0.839 67 D CB -0.873 40.041 40.800 0.191 0.000 0.948 67 D HN 0.263 nan 8.370 nan 0.000 0.460 68 A N 0.154 123.102 122.820 0.214 0.000 1.897 68 A HA -0.139 4.181 4.320 -0.000 0.000 0.215 68 A C 2.094 179.773 177.584 0.158 0.000 1.181 68 A CA 1.065 53.208 52.037 0.176 0.000 0.620 68 A CB -0.992 18.151 19.000 0.238 0.000 0.821 68 A HN 0.336 nan 8.150 nan 0.000 0.443 69 W N 1.699 122.972 121.300 -0.044 0.000 2.379 69 W HA -0.177 4.483 4.660 -0.000 0.000 0.307 69 W C 1.764 178.106 176.519 -0.294 0.000 1.200 69 W CA 1.567 58.807 57.345 -0.176 0.000 1.297 69 W CB -0.928 28.423 29.460 -0.182 0.000 1.140 69 W HN 0.457 nan 8.180 nan 0.000 0.507 70 N N 0.319 118.728 118.700 -0.485 0.000 2.205 70 N HA -0.217 4.523 4.740 -0.000 0.000 0.186 70 N C 1.963 177.297 175.510 -0.293 0.000 1.015 70 N CA 2.446 55.075 53.050 -0.702 0.000 0.862 70 N CB -0.593 37.223 38.487 -1.118 0.000 0.986 70 N HN 0.118 nan 8.380 nan 0.000 0.429 71 S N -0.490 115.131 115.700 -0.131 0.000 2.469 71 S HA -0.058 4.412 4.470 -0.000 0.000 0.238 71 S C 1.633 176.212 174.600 -0.036 0.000 0.998 71 S CA 0.583 58.752 58.200 -0.051 0.000 0.957 71 S CB -0.506 62.691 63.200 -0.004 0.000 0.764 71 S HN 0.406 nan 8.310 nan 0.000 0.514 72 L N 0.899 122.104 121.223 -0.029 0.000 2.558 72 L HA 0.291 4.631 4.340 -0.000 0.000 0.225 72 L C 2.023 178.890 176.870 -0.006 0.000 1.128 72 L CA 0.149 55.000 54.840 0.018 0.000 0.868 72 L CB -1.332 40.777 42.059 0.084 0.000 1.006 72 L HN 0.600 nan 8.230 nan 0.000 0.454 73 G N 1.139 109.900 108.800 -0.066 0.000 2.622 73 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.307 73 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.307 73 G C 0.662 175.526 174.900 -0.060 0.000 1.226 73 G CA 0.283 45.339 45.100 -0.074 0.000 0.997 73 G HN 0.216 nan 8.290 nan 0.000 0.551 74 K N 0.837 121.217 120.400 -0.034 0.000 2.446 74 K HA 0.276 4.596 4.320 -0.000 0.000 0.203 74 K C 1.337 177.935 176.600 -0.004 0.000 1.027 74 K CA -0.004 56.269 56.287 -0.024 0.000 1.166 74 K CB -0.126 32.359 32.500 -0.024 0.000 0.869 74 K HN 0.663 nan 8.250 nan 0.000 0.504 75 M N 2.349 121.956 119.600 0.012 0.000 2.243 75 M HA -0.103 4.377 4.480 -0.000 0.000 0.365 75 M C 0.277 176.583 176.300 0.011 0.000 1.327 75 M CA 0.502 55.816 55.300 0.024 0.000 0.918 75 M CB 0.443 33.080 32.600 0.062 0.000 1.894 75 M HN 0.221 nan 8.290 nan 0.000 0.473 76 S N 4.950 120.645 115.700 -0.008 0.000 2.584 76 S HA 0.204 4.674 4.470 -0.000 0.000 0.270 76 S C 0.884 175.453 174.600 -0.051 0.000 1.346 76 S CA -0.448 57.736 58.200 -0.027 0.000 1.018 76 S CB 1.098 64.277 63.200 -0.034 0.000 0.899 76 S HN 0.946 nan 8.310 nan 0.000 0.542 77 R N 1.180 121.635 120.500 -0.076 0.000 2.096 77 R HA -0.122 4.218 4.340 -0.000 0.000 0.240 77 R C 2.854 179.042 176.300 -0.187 0.000 1.139 77 R CA 1.982 57.998 56.100 -0.140 0.000 0.952 77 R CB -1.239 28.975 30.300 -0.143 0.000 0.854 77 R HN 0.953 nan 8.270 nan 0.000 0.436 78 E N 1.234 121.350 120.200 -0.139 0.000 2.150 78 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 78 E C 1.689 178.210 176.600 -0.132 0.000 0.985 78 E CA 1.433 57.748 56.400 -0.142 0.000 0.814 78 E CB -0.457 29.189 29.700 -0.091 0.000 0.752 78 E HN 0.602 nan 8.360 nan 0.000 0.466 79 E N -0.591 119.550 120.200 -0.099 0.000 2.072 79 E HA 0.016 4.366 4.350 -0.000 0.000 0.190 79 E C 2.398 178.932 176.600 -0.110 0.000 0.982 79 E CA 0.781 57.132 56.400 -0.082 0.000 0.803 79 E CB -0.174 29.498 29.700 -0.045 0.000 0.755 79 E HN 0.488 nan 8.360 nan 0.000 0.453 80 A N 0.697 123.459 122.820 -0.096 0.000 1.972 80 A HA -0.195 4.125 4.320 -0.000 0.000 0.219 80 A C 2.120 179.608 177.584 -0.160 0.000 1.169 80 A CA 1.428 53.424 52.037 -0.068 0.000 0.635 80 A CB -0.432 18.571 19.000 0.005 0.000 0.810 80 A HN 0.274 nan 8.150 nan 0.000 0.446 81 M N -1.366 118.053 119.600 -0.303 0.000 2.077 81 M HA -0.128 4.352 4.480 -0.000 0.000 0.261 81 M C 2.572 178.857 176.300 -0.024 0.000 1.070 81 M CA 1.740 56.801 55.300 -0.399 0.000 1.125 81 M CB -0.359 31.887 32.600 -0.590 0.000 1.339 81 M HN 0.475 nan 8.290 nan 0.000 0.409 82 S N 0.126 115.777 115.700 -0.082 0.000 2.365 82 S HA -0.201 4.269 4.470 -0.000 0.000 0.225 82 S C 1.921 176.462 174.600 -0.098 0.000 1.039 82 S CA 1.709 59.880 58.200 -0.048 0.000 1.033 82 S CB -0.237 62.920 63.200 -0.071 0.000 0.887 82 S HN 0.524 nan 8.310 nan 0.000 0.447 83 A N -0.458 122.208 122.820 -0.255 0.000 1.930 83 A HA -0.028 4.292 4.320 -0.000 0.000 0.217 83 A C 1.962 179.202 177.584 -0.573 0.000 1.175 83 A CA 1.523 53.227 52.037 -0.555 0.000 0.627 83 A CB -1.065 17.304 19.000 -1.052 0.000 0.815 83 A HN 0.728 nan 8.150 nan 0.000 0.443 84 Y N 0.491 120.549 120.300 -0.405 0.000 2.165 84 Y HA -0.233 4.317 4.550 -0.000 0.000 0.286 84 Y C 2.002 177.972 175.900 0.117 0.000 1.155 84 Y CA 2.090 60.207 58.100 0.028 0.000 1.164 84 Y CB -0.195 38.511 38.460 0.410 0.000 0.978 84 Y HN 0.288 nan 8.280 nan 0.000 0.513 85 I N -1.153 119.584 120.570 0.279 0.000 2.252 85 I HA -0.297 3.873 4.170 -0.000 0.000 0.245 85 I C 2.209 178.360 176.117 0.055 0.000 1.102 85 I CA 1.663 63.086 61.300 0.206 0.000 1.385 85 I CB -0.655 37.464 38.000 0.198 0.000 1.064 85 I HN 0.136 nan 8.210 nan 0.000 0.414 86 T N -0.094 114.448 114.554 -0.019 0.000 2.803 86 T HA -0.243 4.107 4.350 -0.000 0.000 0.269 86 T C 1.762 176.415 174.700 -0.077 0.000 1.052 86 T CA 1.752 63.821 62.100 -0.052 0.000 1.136 86 T CB -0.208 68.607 68.868 -0.089 0.000 0.864 86 T HN 0.331 nan 8.240 nan 0.000 0.467 87 E N 0.673 120.781 120.200 -0.154 0.000 2.158 87 E HA 0.050 4.400 4.350 -0.000 0.000 0.191 87 E C 2.051 178.561 176.600 -0.150 0.000 0.982 87 E CA 0.629 56.876 56.400 -0.255 0.000 0.823 87 E CB -0.279 29.109 29.700 -0.521 0.000 0.766 87 E HN 0.512 nan 8.360 nan 0.000 0.468 88 M N 0.006 119.632 119.600 0.043 0.000 2.200 88 M HA -0.077 4.403 4.480 -0.000 0.000 0.265 88 M C 1.683 178.050 176.300 0.112 0.000 1.066 88 M CA 1.511 56.963 55.300 0.252 0.000 1.127 88 M CB 0.118 32.845 32.600 0.212 0.000 1.379 88 M HN -0.081 nan 8.290 nan 0.000 0.420 89 K N 0.113 120.544 120.400 0.052 0.000 2.025 89 K HA -0.160 4.160 4.320 -0.000 0.000 0.207 89 K C 1.929 178.537 176.600 0.013 0.000 1.049 89 K CA 1.543 57.845 56.287 0.025 0.000 0.933 89 K CB -0.560 31.949 32.500 0.014 0.000 0.714 89 K HN 0.304 nan 8.250 nan 0.000 0.438 90 L N 1.111 122.335 121.223 0.002 0.000 2.043 90 L HA -0.207 4.133 4.340 -0.000 0.000 0.212 90 L C 1.998 178.874 176.870 0.010 0.000 1.075 90 L CA 1.574 56.412 54.840 -0.004 0.000 0.752 90 L CB -0.199 41.846 42.059 -0.024 0.000 0.891 90 L HN -0.075 nan 8.230 nan 0.000 0.432 91 V N -0.496 119.441 119.914 0.040 0.000 2.407 91 V HA -0.136 3.984 4.120 -0.000 0.000 0.245 91 V C 2.715 178.785 176.094 -0.041 0.000 1.041 91 V CA 1.291 63.621 62.300 0.050 0.000 1.040 91 V CB -1.058 30.878 31.823 0.189 0.000 0.671 91 V HN 0.577 nan 8.190 nan 0.000 0.455 92 A N -0.296 122.508 122.820 -0.027 0.000 1.908 92 A HA -0.308 4.012 4.320 -0.000 0.000 0.218 92 A C 2.173 179.720 177.584 -0.062 0.000 1.181 92 A CA 2.240 54.236 52.037 -0.068 0.000 0.627 92 A CB -0.569 18.409 19.000 -0.037 0.000 0.818 92 A HN 0.506 nan 8.150 nan 0.000 0.445 93 Q N 0.145 119.926 119.800 -0.032 0.000 2.124 93 Q HA -0.178 4.162 4.340 -0.000 0.000 0.202 93 Q C 2.011 177.994 176.000 -0.028 0.000 0.977 93 Q CA 2.304 58.093 55.803 -0.025 0.000 0.850 93 Q CB -0.303 28.428 28.738 -0.011 0.000 0.901 93 Q HN 0.720 nan 8.270 nan 0.000 0.429 94 K N -0.899 119.484 120.400 -0.028 0.000 1.985 94 K HA -0.122 4.198 4.320 -0.000 0.000 0.210 94 K C 1.858 178.432 176.600 -0.043 0.000 1.047 94 K CA 1.667 57.944 56.287 -0.017 0.000 0.932 94 K CB -0.241 32.267 32.500 0.013 0.000 0.716 94 K HN 0.135 nan 8.250 nan 0.000 0.439 95 V N 1.950 121.790 119.914 -0.123 0.000 2.324 95 V HA -0.289 3.831 4.120 -0.000 0.000 0.250 95 V C 2.372 178.416 176.094 -0.084 0.000 1.060 95 V CA 1.987 64.189 62.300 -0.163 0.000 1.042 95 V CB -0.446 31.182 31.823 -0.325 0.000 0.650 95 V HN 0.368 nan 8.190 nan 0.000 0.450 96 I N -0.142 120.385 120.570 -0.071 0.000 2.423 96 I HA -0.171 3.999 4.170 -0.000 0.000 0.254 96 I C 0.268 176.369 176.117 -0.026 0.000 1.151 96 I CA 0.975 62.248 61.300 -0.044 0.000 1.421 96 I CB -0.252 37.725 38.000 -0.037 0.000 1.079 96 I HN 0.396 nan 8.210 nan 0.000 0.431 97 D N 1.415 121.804 120.400 -0.020 0.000 2.280 97 D HA 0.444 5.084 4.640 -0.000 0.000 0.236 97 D C 0.106 176.407 176.300 0.001 0.000 1.082 97 D CA 0.112 54.108 54.000 -0.007 0.000 0.834 97 D CB 1.349 42.148 40.800 -0.003 0.000 1.100 97 D HN 0.196 nan 8.370 nan 0.000 0.486 98 T N 0.000 114.556 114.554 0.003 0.000 3.816 98 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 98 T CA 0.000 62.105 62.100 0.009 0.000 1.349 98 T CB 0.000 68.878 68.868 0.016 0.000 0.612 98 T HN 0.000 nan 8.240 nan 0.000 0.658