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 2j80_1_B DATA FIRST_RESID 6 DATA SEQUENCE ERLHYQVGQR ALIQAXQISA XPELVEAVQK RDLARIKALI DPXRSFSDAT DATA SEQUENCE YITVGDASGQ RLYHVNPDEI GKSXEGGDSD EALINAKSYV SVRKGSLGSS DATA SEQUENCE LRGKSPIQDA TGKVIGIVSV GYTI 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.638 176.600 0.063 0.000 1.382 6 E CA 0.000 56.467 56.400 0.112 0.000 0.976 6 E CB 0.000 29.789 29.700 0.148 0.000 0.812 7 R N -0.044 120.482 120.500 0.043 0.000 2.105 7 R HA 0.125 4.482 4.340 0.028 0.000 0.239 7 R C 2.424 178.772 176.300 0.080 0.000 1.135 7 R CA 2.309 58.439 56.100 0.050 0.000 0.967 7 R CB -1.048 29.270 30.300 0.030 0.000 0.861 7 R HN 1.276 nan 8.270 nan 0.000 0.442 8 L N 0.702 121.972 121.223 0.077 0.000 2.005 8 L HA -0.149 4.208 4.340 0.028 0.000 0.207 8 L C 2.681 179.585 176.870 0.057 0.000 1.072 8 L CA 2.672 57.547 54.840 0.058 0.000 0.744 8 L CB -0.581 41.514 42.059 0.059 0.000 0.895 8 L HN 0.740 nan 8.230 nan 0.000 0.433 9 H N -1.951 117.133 119.070 0.022 0.000 2.457 9 H HA -0.224 4.358 4.556 0.043 0.000 0.294 9 H C 2.075 177.414 175.328 0.018 0.000 1.064 9 H CA 1.668 57.719 56.048 0.005 0.000 1.330 9 H CB -0.898 28.876 29.762 0.020 0.000 1.395 9 H HN 0.564 nan 8.280 nan 0.000 0.541 10 Y N 2.152 122.162 120.300 -0.483 0.000 2.114 10 Y HA -0.187 4.378 4.550 0.025 0.000 0.284 10 Y C 2.688 178.481 175.900 -0.180 0.000 1.143 10 Y CA 1.973 59.872 58.100 -0.334 0.000 1.135 10 Y CB -0.150 38.150 38.460 -0.267 0.000 0.980 10 Y HN 0.086 nan 8.280 nan 0.000 0.499 11 Q N -0.169 119.542 119.800 -0.148 0.000 2.084 11 Q HA -0.148 4.209 4.340 0.028 0.000 0.202 11 Q C 2.497 178.326 176.000 -0.285 0.000 0.978 11 Q CA 1.866 57.541 55.803 -0.214 0.000 0.844 11 Q CB -0.792 27.924 28.738 -0.038 0.000 0.898 11 Q HN 0.494 nan 8.270 nan 0.000 0.426 12 V N 0.324 120.084 119.914 -0.257 0.000 2.358 12 V HA -0.150 3.987 4.120 0.028 0.000 0.246 12 V C 2.360 178.220 176.094 -0.390 0.000 1.047 12 V CA 1.796 63.867 62.300 -0.381 0.000 1.035 12 V CB -1.232 30.350 31.823 -0.402 0.000 0.658 12 V HN 0.426 nan 8.190 nan 0.000 0.452 13 G N -0.702 107.927 108.800 -0.285 0.000 2.440 13 G HA2 -0.378 3.599 3.960 0.028 0.000 0.218 13 G HA3 -0.378 3.599 3.960 0.028 0.000 0.218 13 G C 1.521 176.267 174.900 -0.257 0.000 1.154 13 G CA 1.208 46.177 45.100 -0.218 0.000 0.767 13 G HN 0.503 nan 8.290 nan 0.000 0.552 14 Q N 0.322 119.883 119.800 -0.398 0.000 2.084 14 Q HA -0.066 4.291 4.340 0.028 0.000 0.202 14 Q C 2.500 178.371 176.000 -0.215 0.000 0.978 14 Q CA 1.885 57.473 55.803 -0.359 0.000 0.844 14 Q CB -0.306 28.117 28.738 -0.525 0.000 0.898 14 Q HN 0.549 nan 8.270 nan 0.000 0.426 15 R N -0.732 119.638 120.500 -0.216 0.000 2.081 15 R HA -0.087 4.270 4.340 0.028 0.000 0.235 15 R C 2.026 178.290 176.300 -0.060 0.000 1.131 15 R CA 1.413 57.432 56.100 -0.135 0.000 0.960 15 R CB -0.462 29.738 30.300 -0.167 0.000 0.856 15 R HN 0.310 nan 8.270 nan 0.000 0.436 16 A N 1.036 123.813 122.820 -0.071 0.000 1.877 16 A HA -0.144 4.192 4.320 0.028 0.000 0.216 16 A C 2.038 179.614 177.584 -0.013 0.000 1.186 16 A CA 1.290 53.363 52.037 0.060 0.000 0.620 16 A CB -0.699 18.360 19.000 0.099 0.000 0.822 16 A HN 0.385 nan 8.150 nan 0.000 0.443 17 L N 0.116 121.303 121.223 -0.060 0.000 2.017 17 L HA -0.129 4.227 4.340 0.028 0.000 0.208 17 L C 2.268 179.102 176.870 -0.060 0.000 1.073 17 L CA 1.852 56.650 54.840 -0.071 0.000 0.745 17 L CB -0.501 41.510 42.059 -0.081 0.000 0.894 17 L HN 0.448 nan 8.230 nan 0.000 0.432 18 I N -0.947 119.588 120.570 -0.059 0.000 2.226 18 I HA -0.344 3.843 4.170 0.028 0.000 0.245 18 I C 2.534 178.633 176.117 -0.030 0.000 1.100 18 I CA 1.350 62.624 61.300 -0.043 0.000 1.374 18 I CB -0.381 37.592 38.000 -0.045 0.000 1.057 18 I HN 0.412 nan 8.210 nan 0.000 0.413 19 Q N 0.837 120.625 119.800 -0.021 0.000 2.050 19 Q HA -0.091 4.266 4.340 0.028 0.000 0.202 19 Q C 1.431 177.414 176.000 -0.029 0.000 0.980 19 Q CA 1.193 56.987 55.803 -0.014 0.000 0.840 19 Q CB -0.258 28.480 28.738 0.001 0.000 0.898 19 Q HN 0.578 nan 8.270 nan 0.000 0.424 23 I N 2.150 122.704 120.570 -0.027 0.000 2.226 23 I HA -0.237 3.949 4.170 0.028 0.000 0.245 23 I C 2.355 178.451 176.117 -0.036 0.000 1.100 23 I CA 1.971 63.250 61.300 -0.035 0.000 1.374 23 I CB -0.263 37.708 38.000 -0.049 0.000 1.057 23 I HN 0.254 nan 8.210 nan 0.000 0.413 24 S N 0.754 116.434 115.700 -0.034 0.000 2.474 24 S HA 0.090 4.577 4.470 0.028 0.000 0.235 24 S C 1.055 175.643 174.600 -0.021 0.000 0.997 24 S CA 0.299 58.482 58.200 -0.029 0.000 0.949 24 S CB -0.445 62.737 63.200 -0.030 0.000 0.766 24 S HN 0.331 nan 8.310 nan 0.000 0.517 28 E N 0.759 120.953 120.200 -0.011 0.000 2.085 28 E HA -0.176 4.191 4.350 0.028 0.000 0.194 28 E C 1.843 178.433 176.600 -0.017 0.000 0.994 28 E CA 1.966 58.358 56.400 -0.013 0.000 0.801 28 E CB -0.801 28.890 29.700 -0.014 0.000 0.743 28 E HN 0.279 nan 8.360 nan 0.000 0.453 29 L N 0.190 121.398 121.223 -0.024 0.000 2.072 29 L HA -0.031 4.325 4.340 0.028 0.000 0.205 29 L C 2.668 179.527 176.870 -0.019 0.000 1.079 29 L CA 1.477 56.299 54.840 -0.030 0.000 0.752 29 L CB -0.218 41.815 42.059 -0.042 0.000 0.906 29 L HN 0.244 nan 8.230 nan 0.000 0.436 30 V N -0.010 119.895 119.914 -0.014 0.000 2.287 30 V HA -0.346 3.790 4.120 0.028 0.000 0.248 30 V C 2.595 178.686 176.094 -0.004 0.000 1.053 30 V CA 2.210 64.505 62.300 -0.007 0.000 1.027 30 V CB -0.726 31.094 31.823 -0.005 0.000 0.646 30 V HN 0.617 nan 8.190 nan 0.000 0.447 31 E N 0.082 120.279 120.200 -0.005 0.000 2.077 31 E HA -0.209 4.157 4.350 0.028 0.000 0.193 31 E C 2.242 178.841 176.600 -0.002 0.000 0.989 31 E CA 1.288 57.687 56.400 -0.003 0.000 0.800 31 E CB -0.237 29.461 29.700 -0.003 0.000 0.746 31 E HN 0.558 nan 8.360 nan 0.000 0.452 32 A N 0.522 123.339 122.820 -0.005 0.000 1.933 32 A HA -0.138 4.199 4.320 0.028 0.000 0.218 32 A C 2.384 179.969 177.584 0.002 0.000 1.175 32 A CA 1.450 53.485 52.037 -0.003 0.000 0.628 32 A CB -0.622 18.372 19.000 -0.009 0.000 0.814 32 A HN 0.231 nan 8.150 nan 0.000 0.444 33 V N -0.111 119.803 119.914 0.001 0.000 2.307 33 V HA -0.325 3.811 4.120 0.028 0.000 0.245 33 V C 2.622 178.721 176.094 0.008 0.000 1.045 33 V CA 2.228 64.532 62.300 0.007 0.000 1.024 33 V CB -0.993 30.832 31.823 0.005 0.000 0.651 33 V HN 0.641 nan 8.190 nan 0.000 0.449 34 Q N -0.095 119.708 119.800 0.006 0.000 2.112 34 Q HA -0.255 4.102 4.340 0.028 0.000 0.206 34 Q C 2.131 178.135 176.000 0.007 0.000 0.987 34 Q CA 1.633 57.440 55.803 0.006 0.000 0.858 34 Q CB -0.225 28.515 28.738 0.004 0.000 0.905 34 Q HN 0.588 nan 8.270 nan 0.000 0.420 35 K N 0.173 120.577 120.400 0.006 0.000 2.459 35 K HA 0.043 4.379 4.320 0.028 0.000 0.193 35 K C 0.232 176.837 176.600 0.009 0.000 1.030 35 K CA -0.075 56.216 56.287 0.007 0.000 1.026 35 K CB 0.158 32.661 32.500 0.005 0.000 0.809 35 K HN 0.093 nan 8.250 nan 0.000 0.504 36 R N 2.154 122.661 120.500 0.011 0.000 3.322 36 R HA -0.161 4.195 4.340 0.028 0.000 0.253 36 R C -0.977 175.333 176.300 0.017 0.000 0.987 36 R CA 0.452 56.561 56.100 0.015 0.000 0.666 36 R CB -1.432 28.876 30.300 0.014 0.000 1.072 36 R HN 0.127 nan 8.270 nan 0.000 0.447 37 D N 0.828 121.238 120.400 0.016 0.000 2.468 37 D HA 0.097 4.754 4.640 0.028 0.000 0.218 37 D C 1.405 177.720 176.300 0.025 0.000 1.155 37 D CA -0.313 53.697 54.000 0.017 0.000 0.924 37 D CB 0.500 41.307 40.800 0.011 0.000 1.029 37 D HN 0.370 nan 8.370 nan 0.000 0.515 38 L N 2.437 123.680 121.223 0.033 0.000 2.083 38 L HA -0.125 4.232 4.340 0.028 0.000 0.209 38 L C 2.389 179.296 176.870 0.061 0.000 1.083 38 L CA 1.105 55.977 54.840 0.053 0.000 0.752 38 L CB -0.453 41.635 42.059 0.049 0.000 0.899 38 L HN 0.368 nan 8.230 nan 0.000 0.433 39 A N 0.340 123.184 122.820 0.041 0.000 1.902 39 A HA -0.244 4.093 4.320 0.028 0.000 0.217 39 A C 2.382 179.985 177.584 0.031 0.000 1.181 39 A CA 1.784 53.845 52.037 0.039 0.000 0.623 39 A CB -0.451 18.564 19.000 0.025 0.000 0.818 39 A HN 0.268 nan 8.150 nan 0.000 0.443 40 R N 0.346 120.857 120.500 0.019 0.000 2.075 40 R HA -0.011 4.345 4.340 0.028 0.000 0.232 40 R C 1.763 178.059 176.300 -0.008 0.000 1.126 40 R CA 1.768 57.871 56.100 0.005 0.000 0.963 40 R CB -0.876 29.425 30.300 0.002 0.000 0.858 40 R HN 0.564 nan 8.270 nan 0.000 0.435 41 I N 0.761 121.331 120.570 -0.000 0.000 2.151 41 I HA -0.351 3.836 4.170 0.028 0.000 0.243 41 I C 2.479 178.552 176.117 -0.074 0.000 1.080 41 I CA 1.911 63.190 61.300 -0.035 0.000 1.339 41 I CB -0.432 37.573 38.000 0.008 0.000 1.039 41 I HN 0.264 nan 8.210 nan 0.000 0.409 42 K N 1.461 121.898 120.400 0.061 0.000 2.063 42 K HA -0.212 4.124 4.320 0.028 0.000 0.208 42 K C 2.184 178.793 176.600 0.016 0.000 1.048 42 K CA 1.645 58.016 56.287 0.140 0.000 0.928 42 K CB -0.168 32.461 32.500 0.215 0.000 0.713 42 K HN 0.307 nan 8.250 nan 0.000 0.442 43 A N 0.994 123.814 122.820 -0.000 0.000 2.019 43 A HA -0.088 4.249 4.320 0.028 0.000 0.219 43 A C 2.042 179.593 177.584 -0.055 0.000 1.164 43 A CA 1.224 53.250 52.037 -0.018 0.000 0.644 43 A CB -0.397 18.599 19.000 -0.007 0.000 0.805 43 A HN 0.339 nan 8.150 nan 0.000 0.449 44 L N -0.722 120.450 121.223 -0.086 0.000 2.127 44 L HA -0.016 4.340 4.340 0.028 0.000 0.203 44 L C 2.141 178.908 176.870 -0.170 0.000 1.080 44 L CA 0.454 55.232 54.840 -0.104 0.000 0.768 44 L CB -0.237 41.765 42.059 -0.094 0.000 0.924 44 L HN 0.272 nan 8.230 nan 0.000 0.444 45 I N -0.647 119.750 120.570 -0.288 0.000 2.703 45 I HA -0.124 4.062 4.170 0.028 0.000 0.259 45 I C 1.911 177.842 176.117 -0.309 0.000 1.151 45 I CA 0.843 61.888 61.300 -0.425 0.000 1.470 45 I CB -0.970 36.463 38.000 -0.945 0.000 1.112 45 I HN 0.183 nan 8.210 nan 0.000 0.437 46 D N 1.586 121.877 120.400 -0.181 0.000 2.106 46 D HA -0.089 4.567 4.640 0.028 0.000 0.191 46 D C -1.294 174.873 176.300 -0.222 0.000 0.997 46 D CA 1.138 55.092 54.000 -0.076 0.000 0.834 46 D CB -1.594 39.200 40.800 -0.011 0.000 0.956 46 D HN 0.282 nan 8.370 nan 0.000 0.448 50 S N 1.011 116.523 115.700 -0.314 0.000 2.374 50 S HA -0.111 4.376 4.470 0.028 0.000 0.227 50 S C 0.860 175.393 174.600 -0.112 0.000 1.037 50 S CA 1.599 59.609 58.200 -0.316 0.000 1.024 50 S CB -0.160 62.674 63.200 -0.610 0.000 0.861 50 S HN 0.171 nan 8.310 nan 0.000 0.456 51 F N 1.192 121.131 119.950 -0.017 0.000 2.645 51 F HA 0.482 5.026 4.527 0.027 0.000 0.300 51 F C 0.870 176.662 175.800 -0.014 0.000 1.115 51 F CA -0.810 57.182 58.000 -0.014 0.000 1.355 51 F CB -0.656 38.334 39.000 -0.016 0.000 1.026 51 F HN -0.028 nan 8.300 nan 0.000 0.536 52 S N 0.183 115.943 115.700 0.101 0.000 2.570 52 S HA 0.371 4.858 4.470 0.028 0.000 0.286 52 S C 0.382 174.994 174.600 0.020 0.000 1.099 52 S CA -0.681 57.552 58.200 0.054 0.000 0.913 52 S CB 1.187 64.386 63.200 -0.001 0.000 1.085 52 S HN 0.244 nan 8.310 nan 0.000 0.480 53 D N 2.039 122.472 120.400 0.054 0.000 2.339 53 D HA 0.223 4.879 4.640 0.028 0.000 0.217 53 D C 0.800 177.034 176.300 -0.110 0.000 1.050 53 D CA -0.082 53.946 54.000 0.047 0.000 0.856 53 D CB -0.449 40.434 40.800 0.138 0.000 0.922 53 D HN 0.572 nan 8.370 nan 0.000 0.518 54 A N 0.371 122.963 122.820 -0.379 0.000 2.555 54 A HA 0.193 4.530 4.320 0.028 0.000 0.233 54 A C 1.507 178.717 177.584 -0.623 0.000 1.060 54 A CA 0.313 51.716 52.037 -1.058 0.000 0.759 54 A CB 0.160 18.699 19.000 -0.768 0.000 0.995 54 A HN 0.182 nan 8.150 nan 0.000 0.506 55 T N 0.641 114.790 114.554 -0.677 0.000 2.821 55 T HA 0.106 4.473 4.350 0.028 0.000 0.267 55 T C 0.282 174.896 174.700 -0.142 0.000 1.046 55 T CA 2.229 64.164 62.100 -0.275 0.000 1.139 55 T CB -0.479 68.321 68.868 -0.115 0.000 0.871 55 T HN 0.824 nan 8.240 nan 0.000 0.454 56 Y N -1.384 118.772 120.300 -0.240 0.000 2.638 56 Y HA 0.713 5.269 4.550 0.011 0.000 0.335 56 Y C -1.806 174.001 175.900 -0.155 0.000 1.155 56 Y CA -2.071 55.916 58.100 -0.189 0.000 1.046 56 Y CB 1.108 39.442 38.460 -0.210 0.000 1.303 56 Y HN -0.146 nan 8.280 nan 0.000 0.460 57 I N 2.086 122.747 120.570 0.153 0.000 2.478 57 I HA 0.404 4.591 4.170 0.028 0.000 0.287 57 I C -1.019 175.251 176.117 0.255 0.000 1.042 57 I CA -0.692 60.693 61.300 0.141 0.000 1.067 57 I CB 2.478 40.485 38.000 0.011 0.000 1.233 57 I HN 0.736 nan 8.210 nan 0.000 0.431 58 T N 5.342 120.043 114.554 0.245 0.000 2.824 58 T HA 0.551 4.918 4.350 0.028 0.000 0.280 58 T C -0.297 174.505 174.700 0.170 0.000 0.995 58 T CA -0.474 61.755 62.100 0.215 0.000 1.009 58 T CB 2.118 71.079 68.868 0.155 0.000 0.955 58 T HN 0.178 nan 8.240 nan 0.000 0.452 59 V N 2.412 122.444 119.914 0.196 0.000 2.448 59 V HA 0.788 4.924 4.120 0.028 0.000 0.295 59 V C 0.600 176.760 176.094 0.110 0.000 1.025 59 V CA -0.673 61.693 62.300 0.109 0.000 0.859 59 V CB 1.664 33.527 31.823 0.066 0.000 0.988 59 V HN 1.031 nan 8.190 nan 0.000 0.431 60 G N 2.525 111.369 108.800 0.074 0.000 2.473 60 G HA2 0.639 4.616 3.960 0.028 0.000 0.321 60 G HA3 0.639 4.616 3.960 0.028 0.000 0.321 60 G C -0.888 174.039 174.900 0.045 0.000 1.200 60 G CA -0.558 44.579 45.100 0.062 0.000 0.963 60 G HN 0.744 nan 8.290 nan 0.000 0.483 61 D N -0.271 120.152 120.400 0.039 0.000 2.440 61 D HA 0.389 5.046 4.640 0.028 0.000 0.269 61 D C 1.626 177.943 176.300 0.028 0.000 1.249 61 D CA 0.118 54.136 54.000 0.030 0.000 1.055 61 D CB 0.467 41.282 40.800 0.025 0.000 1.104 61 D HN 0.431 nan 8.370 nan 0.000 0.561 62 A N -0.755 122.079 122.820 0.024 0.000 2.125 62 A HA -0.066 4.271 4.320 0.028 0.000 0.219 62 A C 1.856 179.456 177.584 0.026 0.000 1.156 62 A CA 1.872 53.924 52.037 0.024 0.000 0.671 62 A CB -0.888 18.124 19.000 0.020 0.000 0.794 62 A HN 0.581 nan 8.150 nan 0.000 0.459 63 S N -2.616 113.098 115.700 0.023 0.000 2.539 63 S HA 0.423 4.909 4.470 0.028 0.000 0.221 63 S C 1.210 175.825 174.600 0.025 0.000 0.987 63 S CA 0.957 59.170 58.200 0.022 0.000 0.929 63 S CB -0.093 63.116 63.200 0.016 0.000 0.832 63 S HN 1.866 nan 8.310 nan 0.000 0.492 64 G N 1.176 109.994 108.800 0.030 0.000 2.136 64 G HA2 -0.205 3.772 3.960 0.028 0.000 0.242 64 G HA3 -0.205 3.772 3.960 0.028 0.000 0.242 64 G C -0.198 174.718 174.900 0.027 0.000 0.989 64 G CA -0.138 44.982 45.100 0.034 0.000 0.682 64 G HN 0.517 nan 8.290 nan 0.000 0.522 65 Q N 0.242 120.055 119.800 0.022 0.000 2.288 65 Q HA 0.306 4.663 4.340 0.028 0.000 0.254 65 Q C 0.911 176.927 176.000 0.027 0.000 0.932 65 Q CA -0.164 55.649 55.803 0.016 0.000 0.902 65 Q CB 0.720 29.465 28.738 0.011 0.000 1.203 65 Q HN 0.536 nan 8.270 nan 0.000 0.415 66 R N 2.721 123.234 120.500 0.022 0.000 2.401 66 R HA 0.106 4.463 4.340 0.028 0.000 0.299 66 R C 0.984 177.317 176.300 0.054 0.000 1.064 66 R CA -0.018 56.111 56.100 0.048 0.000 1.000 66 R CB 0.431 30.755 30.300 0.040 0.000 0.973 66 R HN 0.528 nan 8.270 nan 0.000 0.438 67 L N 2.599 123.874 121.223 0.087 0.000 2.477 67 L HA 0.158 4.514 4.340 0.028 0.000 0.220 67 L C 0.016 176.988 176.870 0.170 0.000 1.106 67 L CA 0.306 55.206 54.840 0.099 0.000 0.851 67 L CB 0.179 42.290 42.059 0.087 0.000 0.994 67 L HN 0.568 nan 8.230 nan 0.000 0.462 68 Y N -0.235 120.088 120.300 0.038 0.000 2.436 68 Y HA 0.463 5.028 4.550 0.026 0.000 0.327 68 Y C -1.205 174.747 175.900 0.086 0.000 1.138 68 Y CA -1.005 57.120 58.100 0.042 0.000 1.042 68 Y CB 1.056 39.525 38.460 0.014 0.000 1.302 68 Y HN -0.112 nan 8.280 nan 0.000 0.439 69 H N 4.592 123.348 119.070 -0.522 0.000 3.016 69 H HA 0.333 4.903 4.556 0.023 0.000 0.362 69 H C 0.420 175.419 175.328 -0.547 0.000 1.233 69 H CA 0.088 55.923 56.048 -0.355 0.000 1.124 69 H CB 2.437 32.081 29.762 -0.198 0.000 1.850 69 H HN 0.707 nan 8.280 nan 0.000 0.549 70 V N 1.081 120.653 119.914 -0.570 0.000 2.469 70 V HA -0.117 4.019 4.120 0.028 0.000 0.251 70 V C 0.757 176.786 176.094 -0.108 0.000 1.064 70 V CA 1.765 63.889 62.300 -0.293 0.000 1.066 70 V CB -0.606 31.096 31.823 -0.201 0.000 0.667 70 V HN 0.516 nan 8.190 nan 0.000 0.461 71 N N 1.214 120.001 118.700 0.146 0.000 2.437 71 N HA 0.361 5.118 4.740 0.028 0.000 0.259 71 N C -1.819 173.683 175.510 -0.013 0.000 0.983 71 N CA -2.602 50.487 53.050 0.065 0.000 0.937 71 N CB 1.699 40.227 38.487 0.068 0.000 1.122 71 N HN 0.070 nan 8.380 nan 0.000 0.499 72 P HA -0.075 nan 4.420 nan 0.000 0.219 72 P C 0.284 177.538 177.300 -0.076 0.000 1.146 72 P CA 1.010 64.060 63.100 -0.084 0.000 0.808 72 P CB 0.397 32.055 31.700 -0.069 0.000 0.779 73 D N -0.619 119.736 120.400 -0.075 0.000 2.309 73 D HA -0.123 4.533 4.640 0.028 0.000 0.212 73 D C 1.603 177.832 176.300 -0.117 0.000 0.968 73 D CA 0.865 54.817 54.000 -0.081 0.000 0.882 73 D CB -0.268 40.489 40.800 -0.072 0.000 0.918 73 D HN 0.253 nan 8.370 nan 0.000 0.503 74 E N -0.062 120.033 120.200 -0.175 0.000 2.442 74 E HA 0.084 4.450 4.350 0.028 0.000 0.195 74 E C 0.888 177.379 176.600 -0.182 0.000 1.030 74 E CA -0.155 56.079 56.400 -0.277 0.000 0.869 74 E CB 0.693 29.983 29.700 -0.684 0.000 0.857 74 E HN 0.376 nan 8.360 nan 0.000 0.505 75 I N 0.774 121.280 120.570 -0.106 0.000 2.648 75 I HA 0.021 4.207 4.170 0.028 0.000 0.284 75 I C 1.473 177.564 176.117 -0.044 0.000 1.153 75 I CA 0.907 62.176 61.300 -0.052 0.000 1.426 75 I CB 0.582 38.560 38.000 -0.036 0.000 1.381 75 I HN 0.202 nan 8.210 nan 0.000 0.571 76 G N 4.236 113.021 108.800 -0.025 0.000 2.179 76 G HA2 -0.247 3.729 3.960 0.028 0.000 0.260 76 G HA3 -0.247 3.729 3.960 0.028 0.000 0.260 76 G C 0.167 175.048 174.900 -0.031 0.000 0.977 76 G CA -0.150 44.937 45.100 -0.022 0.000 0.641 76 G HN 0.589 nan 8.290 nan 0.000 0.533 77 K N 0.623 120.994 120.400 -0.048 0.000 2.185 77 K HA 0.676 5.012 4.320 0.028 0.000 0.240 77 K C 1.004 177.579 176.600 -0.043 0.000 0.983 77 K CA -0.116 56.139 56.287 -0.053 0.000 0.873 77 K CB 1.423 33.873 32.500 -0.083 0.000 1.118 77 K HN 0.330 nan 8.250 nan 0.000 0.441 81 G N 0.548 109.360 108.800 0.021 0.000 2.480 81 G HA2 0.007 3.983 3.960 0.028 0.000 0.193 81 G HA3 0.007 3.983 3.960 0.028 0.000 0.193 81 G C 0.843 175.769 174.900 0.043 0.000 1.004 81 G CA 0.191 45.314 45.100 0.037 0.000 0.696 81 G HN 1.501 nan 8.290 nan 0.000 0.478 82 G N 0.691 109.516 108.800 0.042 0.000 2.136 82 G HA2 -0.042 3.934 3.960 0.028 0.000 0.242 82 G HA3 -0.042 3.934 3.960 0.028 0.000 0.242 82 G C 0.290 175.220 174.900 0.050 0.000 0.989 82 G CA 1.096 46.218 45.100 0.038 0.000 0.682 82 G HN 1.806 nan 8.290 nan 0.000 0.522 83 D N -0.867 119.582 120.400 0.081 0.000 2.696 83 D HA 0.429 5.086 4.640 0.028 0.000 0.269 83 D C 1.101 177.518 176.300 0.196 0.000 1.319 83 D CA 0.347 54.414 54.000 0.112 0.000 0.826 83 D CB 0.017 40.900 40.800 0.139 0.000 1.086 83 D HN 0.108 nan 8.370 nan 0.000 0.481 84 S N -0.100 115.690 115.700 0.151 0.000 2.502 84 S HA -0.002 4.484 4.470 0.028 0.000 0.215 84 S C 1.172 175.870 174.600 0.163 0.000 1.009 84 S CA -0.146 58.162 58.200 0.180 0.000 0.908 84 S CB 0.408 63.676 63.200 0.115 0.000 0.801 84 S HN 0.121 nan 8.310 nan 0.000 0.505 85 D N 2.268 122.728 120.400 0.099 0.000 2.178 85 D HA -0.075 4.582 4.640 0.028 0.000 0.201 85 D C 1.788 178.130 176.300 0.070 0.000 0.980 85 D CA 0.912 54.952 54.000 0.067 0.000 0.842 85 D CB -0.090 40.729 40.800 0.031 0.000 0.948 85 D HN 0.463 nan 8.370 nan 0.000 0.472 86 E N 0.027 120.255 120.200 0.046 0.000 2.153 86 E HA -0.132 4.235 4.350 0.028 0.000 0.194 86 E C 1.925 178.651 176.600 0.210 0.000 0.988 86 E CA 0.880 57.287 56.400 0.012 0.000 0.811 86 E CB 0.084 29.584 29.700 -0.334 0.000 0.746 86 E HN 0.206 nan 8.360 nan 0.000 0.466 87 A N 0.735 123.780 122.820 0.375 0.000 1.874 87 A HA -0.058 4.279 4.320 0.028 0.000 0.214 87 A C 2.113 179.774 177.584 0.129 0.000 1.189 87 A CA 0.598 52.789 52.037 0.257 0.000 0.615 87 A CB -0.442 18.659 19.000 0.168 0.000 0.830 87 A HN 0.112 nan 8.150 nan 0.000 0.443 88 L N -0.605 120.685 121.223 0.112 0.000 2.093 88 L HA -0.110 4.247 4.340 0.028 0.000 0.208 88 L C 2.288 179.191 176.870 0.055 0.000 1.085 88 L CA 1.102 55.984 54.840 0.070 0.000 0.755 88 L CB -0.343 41.753 42.059 0.062 0.000 0.904 88 L HN 0.396 nan 8.230 nan 0.000 0.435 89 I N -0.970 119.633 120.570 0.056 0.000 2.685 89 I HA -0.089 4.097 4.170 0.028 0.000 0.251 89 I C 1.286 177.427 176.117 0.040 0.000 1.102 89 I CA 0.886 62.209 61.300 0.039 0.000 1.442 89 I CB -0.053 37.964 38.000 0.029 0.000 1.194 89 I HN 0.184 nan 8.210 nan 0.000 0.448 90 N N 0.983 119.712 118.700 0.049 0.000 2.336 90 N HA 0.270 5.026 4.740 0.028 0.000 0.189 90 N C 0.819 176.366 175.510 0.060 0.000 1.113 90 N CA 0.645 53.723 53.050 0.046 0.000 0.858 90 N CB 0.607 39.114 38.487 0.034 0.000 0.970 90 N HN 0.303 nan 8.380 nan 0.000 0.471 91 A N 0.262 123.127 122.820 0.074 0.000 2.847 91 A HA -0.292 4.045 4.320 0.028 0.000 0.263 91 A C 0.038 177.676 177.584 0.090 0.000 1.391 91 A CA 1.079 53.158 52.037 0.070 0.000 0.866 91 A CB -2.079 16.948 19.000 0.045 0.000 1.057 91 A HN 0.341 nan 8.150 nan 0.000 0.673 92 K N 0.277 120.765 120.400 0.147 0.000 2.154 92 K HA 0.555 4.892 4.320 0.028 0.000 0.264 92 K C 0.075 176.817 176.600 0.236 0.000 1.008 92 K CA 0.084 56.492 56.287 0.201 0.000 0.937 92 K CB 0.864 33.505 32.500 0.234 0.000 1.002 92 K HN 0.292 nan 8.250 nan 0.000 0.469 93 S N 1.234 117.035 115.700 0.167 0.000 2.482 93 S HA 0.590 5.077 4.470 0.028 0.000 0.303 93 S C -1.299 173.357 174.600 0.092 0.000 1.091 93 S CA -0.851 57.347 58.200 -0.004 0.000 1.057 93 S CB 0.477 63.662 63.200 -0.026 0.000 1.031 93 S HN 0.597 nan 8.310 nan 0.000 0.485 94 Y N -1.191 119.121 120.300 0.020 0.000 2.741 94 Y HA 0.700 5.263 4.550 0.021 0.000 0.339 94 Y C -1.457 174.459 175.900 0.026 0.000 1.226 94 Y CA -1.466 56.648 58.100 0.023 0.000 1.072 94 Y CB 0.250 38.728 38.460 0.029 0.000 1.331 94 Y HN 0.297 nan 8.280 nan 0.000 0.453 95 V N 1.691 121.744 119.914 0.232 0.000 2.612 95 V HA 0.776 4.913 4.120 0.028 0.000 0.301 95 V C -0.250 176.010 176.094 0.277 0.000 1.046 95 V CA -0.200 62.205 62.300 0.174 0.000 0.946 95 V CB 1.414 33.292 31.823 0.092 0.000 1.003 95 V HN 0.855 nan 8.190 nan 0.000 0.459 96 S N 2.418 118.257 115.700 0.230 0.000 2.550 96 S HA 0.773 5.259 4.470 0.028 0.000 0.270 96 S C -1.559 173.137 174.600 0.160 0.000 1.145 96 S CA -0.462 57.865 58.200 0.213 0.000 0.852 96 S CB 2.014 65.384 63.200 0.283 0.000 1.119 96 S HN 0.455 nan 8.310 nan 0.000 0.465 97 V N 4.751 124.741 119.914 0.126 0.000 2.487 97 V HA 0.783 4.919 4.120 0.028 0.000 0.298 97 V C -0.415 175.734 176.094 0.090 0.000 1.028 97 V CA -0.679 61.684 62.300 0.105 0.000 0.860 97 V CB 1.596 33.462 31.823 0.071 0.000 0.991 97 V HN 0.839 nan 8.190 nan 0.000 0.427 98 R N 2.471 123.030 120.500 0.098 0.000 2.752 98 R HA 0.471 4.828 4.340 0.028 0.000 0.271 98 R C -1.159 175.187 176.300 0.076 0.000 1.026 98 R CA -1.089 55.058 56.100 0.078 0.000 0.901 98 R CB 2.169 32.517 30.300 0.080 0.000 1.243 98 R HN 0.647 nan 8.270 nan 0.000 0.463 99 K N 0.558 120.990 120.400 0.052 0.000 2.268 99 K HA 0.435 4.772 4.320 0.028 0.000 0.276 99 K C 0.134 176.749 176.600 0.025 0.000 1.080 99 K CA -0.180 56.132 56.287 0.041 0.000 0.910 99 K CB 0.880 33.396 32.500 0.027 0.000 1.163 99 K HN 0.717 nan 8.250 nan 0.000 0.465 100 G N 0.575 109.385 108.800 0.016 0.000 2.583 100 G HA2 0.027 4.003 3.960 0.028 0.000 0.280 100 G HA3 0.027 4.003 3.960 0.028 0.000 0.280 100 G C 0.789 175.665 174.900 -0.040 0.000 1.376 100 G CA -0.178 44.906 45.100 -0.026 0.000 1.043 100 G HN 0.643 nan 8.290 nan 0.000 0.538 101 S N -1.136 114.524 115.700 -0.067 0.000 2.419 101 S HA -0.049 4.438 4.470 0.028 0.000 0.233 101 S C 1.890 176.468 174.600 -0.038 0.000 1.016 101 S CA 0.987 59.148 58.200 -0.065 0.000 0.974 101 S CB -0.282 62.846 63.200 -0.120 0.000 0.786 101 S HN 0.325 nan 8.310 nan 0.000 0.492 102 L N 1.190 122.388 121.223 -0.041 0.000 2.607 102 L HA 0.419 4.776 4.340 0.028 0.000 0.228 102 L C 1.324 178.209 176.870 0.025 0.000 1.123 102 L CA 0.131 54.967 54.840 -0.006 0.000 0.890 102 L CB -0.591 41.456 42.059 -0.020 0.000 1.103 102 L HN 0.652 nan 8.230 nan 0.000 0.468 103 G N -0.610 108.202 108.800 0.020 0.000 2.549 103 G HA2 -0.188 3.789 3.960 0.028 0.000 0.404 103 G HA3 -0.188 3.789 3.960 0.028 0.000 0.404 103 G C -0.549 174.387 174.900 0.061 0.000 1.292 103 G CA -0.738 44.385 45.100 0.037 0.000 0.935 103 G HN -0.025 nan 8.290 nan 0.000 0.512 104 S N 0.256 115.993 115.700 0.061 0.000 2.533 104 S HA 0.612 5.098 4.470 0.028 0.000 0.282 104 S C 0.603 175.269 174.600 0.111 0.000 1.304 104 S CA 0.626 58.871 58.200 0.074 0.000 1.063 104 S CB 0.865 64.098 63.200 0.054 0.000 0.881 104 S HN 1.891 nan 8.310 nan 0.000 0.493 105 S N 2.350 118.135 115.700 0.141 0.000 2.579 105 S HA 0.645 5.131 4.470 0.028 0.000 0.272 105 S C -1.198 173.501 174.600 0.166 0.000 1.141 105 S CA -1.025 57.286 58.200 0.185 0.000 0.843 105 S CB 1.074 64.467 63.200 0.321 0.000 1.122 105 S HN 0.453 nan 8.310 nan 0.000 0.468 106 L N 2.769 124.088 121.223 0.159 0.000 2.264 106 L HA 0.692 5.049 4.340 0.028 0.000 0.289 106 L C -0.118 176.842 176.870 0.151 0.000 1.044 106 L CA -0.127 54.800 54.840 0.145 0.000 0.807 106 L CB 0.541 42.675 42.059 0.124 0.000 1.192 106 L HN 0.882 nan 8.230 nan 0.000 0.425 107 R N 3.803 124.386 120.500 0.138 0.000 2.744 107 R HA 0.786 5.143 4.340 0.028 0.000 0.279 107 R C -0.659 175.677 176.300 0.059 0.000 0.977 107 R CA -0.650 55.513 56.100 0.104 0.000 0.906 107 R CB 1.222 31.618 30.300 0.161 0.000 1.197 107 R HN 0.714 nan 8.270 nan 0.000 0.463 108 G N 1.982 110.787 108.800 0.007 0.000 2.356 108 G HA2 0.510 4.486 3.960 0.028 0.000 0.322 108 G HA3 0.510 4.486 3.960 0.028 0.000 0.322 108 G C -0.859 173.961 174.900 -0.133 0.000 1.125 108 G CA -0.676 44.386 45.100 -0.064 0.000 0.885 108 G HN 0.456 nan 8.290 nan 0.000 0.467 109 K N 0.695 120.904 120.400 -0.317 0.000 2.426 109 K HA 0.711 5.047 4.320 0.028 0.000 0.251 109 K C -1.158 175.200 176.600 -0.402 0.000 0.941 109 K CA -0.818 55.246 56.287 -0.371 0.000 0.808 109 K CB 2.511 34.710 32.500 -0.503 0.000 1.265 109 K HN 0.465 nan 8.250 nan 0.000 0.432 110 S N 1.819 117.390 115.700 -0.216 0.000 2.533 110 S HA 0.480 4.966 4.470 0.028 0.000 0.271 110 S C -2.874 171.688 174.600 -0.064 0.000 1.143 110 S CA -1.310 56.809 58.200 -0.135 0.000 0.891 110 S CB 1.556 64.702 63.200 -0.089 0.000 1.105 110 S HN 0.362 nan 8.310 nan 0.000 0.468 111 P HA 0.348 nan 4.420 nan 0.000 0.272 111 P C -0.869 176.429 177.300 -0.003 0.000 1.223 111 P CA -0.329 62.772 63.100 0.002 0.000 0.784 111 P CB 0.461 32.175 31.700 0.023 0.000 0.923 112 I N 1.904 122.475 120.570 0.002 0.000 2.359 112 I HA 0.300 4.486 4.170 0.028 0.000 0.294 112 I C 0.654 176.774 176.117 0.006 0.000 0.987 112 I CA -0.354 60.946 61.300 -0.000 0.000 1.225 112 I CB 0.979 38.978 38.000 -0.001 0.000 1.366 112 I HN 0.245 nan 8.210 nan 0.000 0.466 113 Q N 4.121 123.924 119.800 0.004 0.000 2.372 113 Q HA 0.287 4.643 4.340 0.028 0.000 0.273 113 Q C -1.160 174.843 176.000 0.005 0.000 1.078 113 Q CA -1.017 54.790 55.803 0.007 0.000 0.806 113 Q CB 2.754 31.497 28.738 0.009 0.000 1.332 113 Q HN 0.674 nan 8.270 nan 0.000 0.435 114 D N 0.426 120.830 120.400 0.006 0.000 2.447 114 D HA 0.206 4.863 4.640 0.028 0.000 0.265 114 D C 0.682 176.984 176.300 0.005 0.000 1.250 114 D CA -0.198 53.805 54.000 0.005 0.000 1.046 114 D CB 0.395 41.199 40.800 0.006 0.000 1.095 114 D HN 0.513 nan 8.370 nan 0.000 0.555 115 A N -0.908 121.915 122.820 0.004 0.000 2.076 115 A HA -0.104 4.232 4.320 0.028 0.000 0.220 115 A C 1.980 179.567 177.584 0.005 0.000 1.160 115 A CA 2.259 54.298 52.037 0.004 0.000 0.653 115 A CB -1.334 17.668 19.000 0.003 0.000 0.801 115 A HN 0.739 nan 8.150 nan 0.000 0.455 116 T N -5.287 109.271 114.554 0.006 0.000 3.100 116 T HA 0.399 4.765 4.350 0.028 0.000 0.253 116 T C 1.443 176.147 174.700 0.008 0.000 1.118 116 T CA 1.126 63.230 62.100 0.006 0.000 1.058 116 T CB 0.211 69.083 68.868 0.006 0.000 0.953 116 T HN 1.622 nan 8.240 nan 0.000 0.515 117 G N 1.357 110.162 108.800 0.008 0.000 2.213 117 G HA2 -0.251 3.726 3.960 0.028 0.000 0.226 117 G HA3 -0.251 3.726 3.960 0.028 0.000 0.226 117 G C 0.035 174.942 174.900 0.012 0.000 0.992 117 G CA 0.065 45.171 45.100 0.010 0.000 0.632 117 G HN 0.818 nan 8.290 nan 0.000 0.511 118 K N 1.294 121.701 120.400 0.011 0.000 2.511 118 K HA 0.344 4.680 4.320 0.028 0.000 0.280 118 K C 0.670 177.279 176.600 0.014 0.000 1.008 118 K CA -0.118 56.176 56.287 0.013 0.000 1.050 118 K CB 0.396 32.903 32.500 0.011 0.000 0.889 118 K HN 0.083 nan 8.250 nan 0.000 0.484 119 V N 7.455 127.380 119.914 0.018 0.000 2.479 119 V HA 0.007 4.144 4.120 0.028 0.000 0.281 119 V C 1.107 177.212 176.094 0.018 0.000 1.031 119 V CA 0.210 62.522 62.300 0.020 0.000 1.038 119 V CB 0.454 32.294 31.823 0.027 0.000 0.981 119 V HN 0.793 nan 8.190 nan 0.000 0.478 120 I N 1.742 122.321 120.570 0.016 0.000 4.154 120 I HA 0.741 4.928 4.170 0.028 0.000 0.334 120 I C 0.658 176.785 176.117 0.017 0.000 1.371 120 I CA 0.237 61.546 61.300 0.015 0.000 1.110 120 I CB 0.579 38.586 38.000 0.011 0.000 1.085 120 I HN 0.656 nan 8.210 nan 0.000 0.398 121 G N 1.425 110.237 108.800 0.019 0.000 2.341 121 G HA2 0.526 4.502 3.960 0.028 0.000 0.299 121 G HA3 0.526 4.502 3.960 0.028 0.000 0.299 121 G C -2.088 172.824 174.900 0.021 0.000 1.274 121 G CA -0.363 44.750 45.100 0.021 0.000 0.853 121 G HN 0.174 nan 8.290 nan 0.000 0.493 122 I N -0.710 119.872 120.570 0.021 0.000 2.842 122 I HA 0.604 4.791 4.170 0.028 0.000 0.297 122 I C -1.430 174.695 176.117 0.012 0.000 1.380 122 I CA -0.925 60.384 61.300 0.015 0.000 1.018 122 I CB 2.149 40.167 38.000 0.030 0.000 1.311 122 I HN 0.475 nan 8.210 nan 0.000 0.439 123 V N 5.085 124.994 119.914 -0.008 0.000 2.555 123 V HA 0.581 4.718 4.120 0.028 0.000 0.302 123 V C -0.303 175.785 176.094 -0.009 0.000 1.038 123 V CA -0.481 61.816 62.300 -0.006 0.000 0.887 123 V CB 1.751 33.557 31.823 -0.029 0.000 0.991 123 V HN 0.695 nan 8.190 nan 0.000 0.434 124 S N 3.579 119.301 115.700 0.038 0.000 2.605 124 S HA 0.751 5.238 4.470 0.028 0.000 0.308 124 S C -1.114 173.531 174.600 0.075 0.000 1.113 124 S CA -0.428 57.813 58.200 0.068 0.000 1.049 124 S CB 1.435 64.727 63.200 0.153 0.000 1.001 124 S HN 0.480 nan 8.310 nan 0.000 0.480 125 V N 4.402 124.302 119.914 -0.023 0.000 2.444 125 V HA 0.824 4.961 4.120 0.028 0.000 0.294 125 V C 0.652 176.567 176.094 -0.297 0.000 1.022 125 V CA -0.299 61.905 62.300 -0.160 0.000 0.850 125 V CB 1.347 33.116 31.823 -0.089 0.000 0.992 125 V HN 0.969 nan 8.190 nan 0.000 0.426 126 G N 3.133 111.395 108.800 -0.897 0.000 2.574 126 G HA2 0.709 4.685 3.960 0.028 0.000 0.299 126 G HA3 0.709 4.685 3.960 0.028 0.000 0.299 126 G C -2.063 172.293 174.900 -0.907 0.000 1.298 126 G CA -0.525 44.035 45.100 -0.900 0.000 0.952 126 G HN 0.451 nan 8.290 nan 0.000 0.477 127 Y N 0.825 120.947 120.300 -0.297 0.000 2.329 127 Y HA 0.379 4.938 4.550 0.016 0.000 0.328 127 Y C 0.959 176.850 175.900 -0.015 0.000 0.992 127 Y CA -0.796 57.224 58.100 -0.133 0.000 1.151 127 Y CB 2.057 40.465 38.460 -0.086 0.000 1.150 127 Y HN 0.704 nan 8.280 nan 0.000 0.450 128 T N 1.929 116.560 114.554 0.129 0.000 2.932 128 T HA 0.252 4.619 4.350 0.028 0.000 0.312 128 T C 0.682 175.455 174.700 0.122 0.000 1.071 128 T CA -0.739 61.444 62.100 0.139 0.000 1.128 128 T CB 0.623 69.561 68.868 0.117 0.000 0.984 128 T HN 0.305 nan 8.240 nan 0.000 0.549 129 I N 0.000 120.629 120.570 0.098 0.000 2.984 129 I HA 0.000 4.187 4.170 0.028 0.000 0.288 129 I CA 0.000 61.343 61.300 0.072 0.000 1.566 129 I CB 0.000 38.031 38.000 0.051 0.000 1.214 129 I HN 0.000 nan 8.210 nan 0.000 0.494