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 2od0_1_B DATA FIRST_RESID 3 DATA SEQUENCE KPILKDSXKL FEALGTIKSR SXFGGFGLFA DETXFALVVN NQLHIRADQQ DATA SEQUENCE TSSDFETQGL KPYVYKKRGF PVVTKYYAIS SELWESSDRL IEVAKKSLEN DATA SEQUENCE AK 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.595 176.600 -0.008 0.000 0.988 3 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 3 K CB 0.000 32.503 32.500 0.004 0.000 1.064 4 P HA 0.120 nan 4.420 nan 0.000 0.228 4 P C 0.606 177.941 177.300 0.058 0.000 1.748 4 P CA 0.080 63.197 63.100 0.028 0.000 0.909 4 P CB -0.162 31.562 31.700 0.039 0.000 1.882 5 I N -0.009 120.556 120.570 -0.008 0.000 2.208 5 I HA -0.225 3.945 4.170 -0.001 0.000 0.245 5 I C 2.118 178.256 176.117 0.034 0.000 1.097 5 I CA 1.078 62.332 61.300 -0.076 0.000 1.363 5 I CB -1.326 36.495 38.000 -0.298 0.000 1.051 5 I HN 0.137 nan 8.210 nan 0.000 0.413 6 L N 1.108 122.338 121.223 0.012 0.000 2.005 6 L HA -0.183 4.157 4.340 -0.001 0.000 0.207 6 L C 2.605 179.505 176.870 0.049 0.000 1.072 6 L CA 1.982 56.839 54.840 0.028 0.000 0.744 6 L CB -0.818 41.218 42.059 -0.037 0.000 0.895 6 L HN 0.120 nan 8.230 nan 0.000 0.433 7 K N -0.748 119.667 120.400 0.025 0.000 2.032 7 K HA -0.218 4.102 4.320 -0.001 0.000 0.209 7 K C 1.794 178.431 176.600 0.063 0.000 1.048 7 K CA 1.945 58.249 56.287 0.029 0.000 0.927 7 K CB -0.210 32.296 32.500 0.010 0.000 0.712 7 K HN 0.362 nan 8.250 nan 0.000 0.441 8 D N 0.643 121.108 120.400 0.109 0.000 2.123 8 D HA -0.074 4.565 4.640 -0.001 0.000 0.196 8 D C 0.785 177.146 176.300 0.102 0.000 0.992 8 D CA 0.719 54.797 54.000 0.130 0.000 0.833 8 D CB -0.222 40.747 40.800 0.282 0.000 0.954 8 D HN 0.108 nan 8.370 nan 0.000 0.455 12 L N 1.369 122.491 121.223 -0.168 0.000 2.042 12 L HA -0.004 4.336 4.340 -0.001 0.000 0.210 12 L C 1.370 178.100 176.870 -0.233 0.000 1.076 12 L CA 1.979 56.621 54.840 -0.330 0.000 0.749 12 L CB -0.200 41.461 42.059 -0.663 0.000 0.893 12 L HN 0.144 nan 8.230 nan 0.000 0.432 13 F N 0.431 120.454 119.950 0.122 0.000 2.731 13 F HA 0.078 4.605 4.527 0.000 0.000 0.304 13 F C 2.078 177.922 175.800 0.073 0.000 1.133 13 F CA 0.250 58.324 58.000 0.122 0.000 1.380 13 F CB -1.108 38.064 39.000 0.288 0.000 1.079 13 F HN 0.360 nan 8.300 nan 0.000 0.550 14 E N 0.388 120.693 120.200 0.176 0.000 2.171 14 E HA -0.265 4.085 4.350 -0.001 0.000 0.197 14 E C 2.220 178.872 176.600 0.087 0.000 0.997 14 E CA 1.379 57.849 56.400 0.117 0.000 0.810 14 E CB -0.524 29.216 29.700 0.067 0.000 0.738 14 E HN 0.306 nan 8.360 nan 0.000 0.467 15 A N 1.021 123.888 122.820 0.077 0.000 2.019 15 A HA -0.084 4.236 4.320 -0.001 0.000 0.219 15 A C 2.115 179.715 177.584 0.027 0.000 1.164 15 A CA 0.980 53.044 52.037 0.046 0.000 0.644 15 A CB -0.351 18.672 19.000 0.039 0.000 0.805 15 A HN 0.214 nan 8.150 nan 0.000 0.449 16 L N -1.645 119.592 121.223 0.024 0.000 2.291 16 L HA 0.224 4.563 4.340 -0.001 0.000 0.214 16 L C 1.373 178.216 176.870 -0.045 0.000 1.120 16 L CA 1.428 56.230 54.840 -0.063 0.000 0.799 16 L CB -0.717 41.211 42.059 -0.218 0.000 0.925 16 L HN 0.600 nan 8.230 nan 0.000 0.446 17 G N -2.716 106.091 108.800 0.012 0.000 2.345 17 G HA2 0.081 4.041 3.960 -0.001 0.000 0.285 17 G HA3 0.081 4.041 3.960 -0.001 0.000 0.285 17 G C -1.059 173.883 174.900 0.070 0.000 1.297 17 G CA -0.578 44.542 45.100 0.032 0.000 0.875 17 G HN -0.294 nan 8.290 nan 0.000 0.506 18 T N 1.747 116.346 114.554 0.075 0.000 2.799 18 T HA 0.453 4.802 4.350 -0.001 0.000 0.296 18 T C 0.421 175.203 174.700 0.137 0.000 0.947 18 T CA 0.120 62.273 62.100 0.088 0.000 1.141 18 T CB 0.304 69.211 68.868 0.066 0.000 0.891 18 T HN 0.383 nan 8.240 nan 0.000 0.533 19 I N 4.396 125.060 120.570 0.157 0.000 2.331 19 I HA 0.413 4.582 4.170 -0.001 0.000 0.292 19 I C 0.487 176.705 176.117 0.169 0.000 0.998 19 I CA -0.545 60.889 61.300 0.224 0.000 1.267 19 I CB 0.997 39.160 38.000 0.273 0.000 1.386 19 I HN 0.524 nan 8.210 nan 0.000 0.476 20 K N 4.055 124.570 120.400 0.191 0.000 2.385 20 K HA 0.684 5.004 4.320 -0.001 0.000 0.248 20 K C -0.514 176.183 176.600 0.163 0.000 0.955 20 K CA -0.695 55.659 56.287 0.112 0.000 0.816 20 K CB 2.686 35.197 32.500 0.018 0.000 1.250 20 K HN 0.712 nan 8.250 nan 0.000 0.434 21 S N 1.029 116.779 115.700 0.085 0.000 2.599 21 S HA 0.793 5.263 4.470 -0.001 0.000 0.294 21 S C -0.893 173.743 174.600 0.058 0.000 1.094 21 S CA -1.042 57.235 58.200 0.128 0.000 0.931 21 S CB 2.013 65.273 63.200 0.099 0.000 1.093 21 S HN 0.799 nan 8.310 nan 0.000 0.488 22 R N -0.152 120.433 120.500 0.142 0.000 2.716 22 R HA 0.660 5.000 4.340 -0.001 0.000 0.271 22 R C -0.770 175.620 176.300 0.150 0.000 1.028 22 R CA -0.797 55.364 56.100 0.101 0.000 0.883 22 R CB 0.455 30.695 30.300 -0.100 0.000 1.250 22 R HN 0.544 nan 8.270 nan 0.000 0.465 26 G N -0.161 108.165 108.800 -0.791 0.000 2.176 26 G HA2 0.040 3.999 3.960 -0.001 0.000 0.253 26 G HA3 0.040 3.999 3.960 -0.001 0.000 0.253 26 G C 0.587 175.250 174.900 -0.394 0.000 0.979 26 G CA 0.249 45.098 45.100 -0.419 0.000 0.641 26 G HN 1.056 nan 8.290 nan 0.000 0.530 27 G N -1.075 107.385 108.800 -0.568 0.000 3.259 27 G HA2 0.695 4.655 3.960 -0.001 0.000 0.178 27 G HA3 0.695 4.655 3.960 -0.001 0.000 0.178 27 G C -1.190 173.055 174.900 -1.091 0.000 1.129 27 G CA -0.823 43.874 45.100 -0.672 0.000 0.816 27 G HN 0.449 nan 8.290 nan 0.000 0.634 28 F N 0.744 120.551 119.950 -0.238 0.000 2.499 28 F HA 0.592 5.119 4.527 0.001 0.000 0.333 28 F C 0.742 176.406 175.800 -0.228 0.000 1.138 28 F CA -0.803 57.080 58.000 -0.195 0.000 0.945 28 F CB 2.058 40.985 39.000 -0.122 0.000 1.181 28 F HN 0.557 nan 8.300 nan 0.000 0.435 29 G N 3.300 112.037 108.800 -0.104 0.000 2.415 29 G HA2 0.546 4.505 3.960 -0.001 0.000 0.269 29 G HA3 0.546 4.505 3.960 -0.001 0.000 0.269 29 G C -1.166 173.739 174.900 0.008 0.000 1.209 29 G CA -0.405 44.579 45.100 -0.194 0.000 0.835 29 G HN 0.419 nan 8.290 nan 0.000 0.534 30 L N 1.396 122.467 121.223 -0.253 0.000 2.296 30 L HA 0.536 4.875 4.340 -0.001 0.000 0.286 30 L C -0.568 176.096 176.870 -0.342 0.000 1.023 30 L CA -0.263 54.467 54.840 -0.182 0.000 0.812 30 L CB 1.405 43.230 42.059 -0.389 0.000 1.223 30 L HN 0.412 nan 8.230 nan 0.000 0.421 31 F N 1.778 121.731 119.950 0.005 0.000 2.520 31 F HA 0.765 5.291 4.527 -0.001 0.000 0.322 31 F C 0.247 176.240 175.800 0.321 0.000 1.103 31 F CA -0.879 57.220 58.000 0.166 0.000 0.926 31 F CB 1.925 40.972 39.000 0.078 0.000 1.154 31 F HN 0.465 nan 8.300 nan 0.000 0.453 32 A N 2.095 125.220 122.820 0.508 0.000 2.287 32 A HA 0.512 4.832 4.320 -0.001 0.000 0.317 32 A C -0.565 177.134 177.584 0.191 0.000 1.220 32 A CA -0.745 51.456 52.037 0.273 0.000 0.835 32 A CB 0.223 19.237 19.000 0.022 0.000 1.180 32 A HN 0.848 nan 8.150 nan 0.000 0.500 33 D N 2.580 123.070 120.400 0.151 0.000 2.755 33 D HA -0.203 4.437 4.640 -0.001 0.000 0.227 33 D C 0.498 176.884 176.300 0.143 0.000 1.211 33 D CA 1.887 55.955 54.000 0.113 0.000 0.663 33 D CB -1.004 39.838 40.800 0.070 0.000 0.983 33 D HN 0.908 nan 8.370 nan 0.000 0.407 34 E N -3.546 116.779 120.200 0.208 0.000 4.028 34 E HA -0.210 4.140 4.350 -0.001 0.000 0.343 34 E C 0.192 177.014 176.600 0.370 0.000 0.700 34 E CA 1.402 57.949 56.400 0.244 0.000 1.288 34 E CB -1.231 28.543 29.700 0.125 0.000 1.677 34 E HN 0.464 nan 8.360 nan 0.000 0.424 38 A N 1.059 123.559 122.820 -0.534 0.000 2.609 38 A HA 0.851 5.171 4.320 -0.001 0.000 0.291 38 A C -2.363 174.997 177.584 -0.374 0.000 1.096 38 A CA -0.726 51.134 52.037 -0.295 0.000 0.684 38 A CB 1.938 20.634 19.000 -0.506 0.000 1.282 38 A HN 0.766 nan 8.150 nan 0.000 0.412 39 L N 0.794 121.887 121.223 -0.216 0.000 2.505 39 L HA 0.679 5.018 4.340 -0.001 0.000 0.266 39 L C -1.577 175.204 176.870 -0.149 0.000 0.954 39 L CA -0.296 54.332 54.840 -0.353 0.000 0.852 39 L CB 2.120 43.767 42.059 -0.687 0.000 1.282 39 L HN 0.509 nan 8.230 nan 0.000 0.403 40 V N 5.675 125.514 119.914 -0.125 0.000 2.350 40 V HA 0.783 4.903 4.120 -0.001 0.000 0.276 40 V C -0.341 175.656 176.094 -0.160 0.000 1.028 40 V CA -0.378 61.890 62.300 -0.053 0.000 0.860 40 V CB 1.315 33.153 31.823 0.024 0.000 0.990 40 V HN 0.631 nan 8.190 nan 0.000 0.453 41 V N 4.494 124.282 119.914 -0.211 0.000 3.147 41 V HA 0.461 4.580 4.120 -0.001 0.000 0.299 41 V C 0.043 176.068 176.094 -0.115 0.000 1.302 41 V CA -0.608 61.509 62.300 -0.304 0.000 1.015 41 V CB 2.279 33.650 31.823 -0.753 0.000 1.086 41 V HN 0.994 nan 8.190 nan 0.000 0.437 42 N N 3.321 121.987 118.700 -0.057 0.000 2.721 42 N HA -0.213 4.526 4.740 -0.001 0.000 0.249 42 N C 0.328 175.843 175.510 0.008 0.000 1.072 42 N CA 0.806 53.867 53.050 0.020 0.000 0.710 42 N CB -1.043 37.496 38.487 0.086 0.000 0.993 42 N HN 0.919 nan 8.380 nan 0.000 0.547 43 N N 0.050 118.738 118.700 -0.021 0.000 2.716 43 N HA -0.236 4.504 4.740 -0.001 0.000 0.250 43 N C -1.325 174.112 175.510 -0.121 0.000 1.033 43 N CA 1.641 54.654 53.050 -0.062 0.000 0.727 43 N CB -0.362 38.092 38.487 -0.055 0.000 0.950 43 N HN 0.645 nan 8.380 nan 0.000 0.541 44 Q N -0.622 119.127 119.800 -0.086 0.000 2.345 44 Q HA 0.424 4.764 4.340 -0.001 0.000 0.275 44 Q C -1.113 174.837 176.000 -0.083 0.000 1.063 44 Q CA -1.038 54.663 55.803 -0.170 0.000 0.819 44 Q CB 1.823 30.457 28.738 -0.173 0.000 1.356 44 Q HN 0.221 nan 8.270 nan 0.000 0.418 45 L N 2.417 123.526 121.223 -0.189 0.000 2.367 45 L HA 0.273 4.613 4.340 -0.001 0.000 0.275 45 L C -1.169 175.724 176.870 0.038 0.000 1.129 45 L CA 0.514 55.361 54.840 0.013 0.000 0.839 45 L CB 0.144 42.248 42.059 0.076 0.000 1.133 45 L HN 0.552 nan 8.230 nan 0.000 0.453 46 H N 5.028 124.139 119.070 0.068 0.000 2.524 46 H HA 0.613 5.168 4.556 -0.001 0.000 0.353 46 H C -0.568 174.919 175.328 0.265 0.000 1.136 46 H CA -0.748 55.403 56.048 0.172 0.000 1.193 46 H CB 1.474 31.338 29.762 0.171 0.000 1.558 46 H HN 0.399 nan 8.280 nan 0.000 0.515 47 I N 1.427 122.235 120.570 0.397 0.000 2.562 47 I HA 0.293 4.463 4.170 -0.001 0.000 0.301 47 I C 0.547 176.776 176.117 0.186 0.000 1.003 47 I CA -0.724 60.759 61.300 0.305 0.000 1.127 47 I CB 1.679 39.822 38.000 0.238 0.000 1.304 47 I HN 0.499 nan 8.210 nan 0.000 0.446 48 R N 3.629 124.128 120.500 -0.003 0.000 2.442 48 R HA 0.466 4.806 4.340 -0.001 0.000 0.291 48 R C -0.529 175.668 176.300 -0.172 0.000 1.069 48 R CA -0.237 55.599 56.100 -0.441 0.000 1.022 48 R CB 0.703 30.809 30.300 -0.323 0.000 0.976 48 R HN 0.776 nan 8.270 nan 0.000 0.443 49 A N 4.478 127.204 122.820 -0.157 0.000 2.288 49 A HA 0.236 4.556 4.320 -0.001 0.000 0.320 49 A C -0.653 176.837 177.584 -0.157 0.000 1.217 49 A CA -0.965 50.975 52.037 -0.162 0.000 0.840 49 A CB 0.776 19.652 19.000 -0.207 0.000 1.179 49 A HN 0.893 nan 8.150 nan 0.000 0.504 50 D N 1.495 121.800 120.400 -0.158 0.000 2.372 50 D HA -0.068 4.572 4.640 -0.001 0.000 0.243 50 D C 1.131 177.364 176.300 -0.112 0.000 1.297 50 D CA -0.159 53.772 54.000 -0.114 0.000 0.958 50 D CB 0.380 41.123 40.800 -0.094 0.000 1.114 50 D HN 0.502 nan 8.370 nan 0.000 0.496 51 Q N -0.213 119.543 119.800 -0.073 0.000 2.096 51 Q HA -0.287 4.053 4.340 -0.001 0.000 0.204 51 Q C 1.837 177.791 176.000 -0.076 0.000 0.982 51 Q CA 1.873 57.643 55.803 -0.054 0.000 0.850 51 Q CB -0.191 28.527 28.738 -0.032 0.000 0.901 51 Q HN 0.676 nan 8.270 nan 0.000 0.422 52 Q N -0.569 119.176 119.800 -0.093 0.000 2.079 52 Q HA -0.097 4.243 4.340 -0.001 0.000 0.200 52 Q C 2.149 178.043 176.000 -0.177 0.000 0.974 52 Q CA 2.014 57.754 55.803 -0.104 0.000 0.840 52 Q CB -0.018 28.664 28.738 -0.092 0.000 0.898 52 Q HN 0.409 nan 8.270 nan 0.000 0.430 53 T N 0.093 114.482 114.554 -0.275 0.000 2.708 53 T HA -0.170 4.180 4.350 -0.001 0.000 0.266 53 T C 1.972 176.285 174.700 -0.645 0.000 1.037 53 T CA 1.461 63.233 62.100 -0.546 0.000 1.146 53 T CB -0.349 68.133 68.868 -0.644 0.000 0.865 53 T HN 0.212 nan 8.240 nan 0.000 0.435 54 S N 0.579 116.066 115.700 -0.355 0.000 2.382 54 S HA -0.129 4.341 4.470 -0.001 0.000 0.228 54 S C 2.355 176.975 174.600 0.033 0.000 1.027 54 S CA 1.700 59.851 58.200 -0.081 0.000 0.991 54 S CB -0.573 62.696 63.200 0.116 0.000 0.823 54 S HN 0.459 nan 8.310 nan 0.000 0.469 55 S N 0.634 116.322 115.700 -0.020 0.000 2.356 55 S HA -0.177 4.293 4.470 -0.001 0.000 0.223 55 S C 1.678 176.297 174.600 0.032 0.000 1.032 55 S CA 2.062 60.272 58.200 0.016 0.000 1.005 55 S CB -0.971 62.224 63.200 -0.009 0.000 0.867 55 S HN 0.706 nan 8.310 nan 0.000 0.449 56 D N -0.176 120.217 120.400 -0.011 0.000 2.092 56 D HA -0.112 4.528 4.640 -0.001 0.000 0.193 56 D C 1.773 178.172 176.300 0.164 0.000 0.994 56 D CA 1.446 55.468 54.000 0.037 0.000 0.828 56 D CB -0.327 40.463 40.800 -0.016 0.000 0.963 56 D HN 0.372 nan 8.370 nan 0.000 0.450 57 F N 1.288 121.179 119.950 -0.099 0.000 2.087 57 F HA -0.151 4.376 4.527 -0.001 0.000 0.299 57 F C 2.463 178.264 175.800 0.001 0.000 1.100 57 F CA 1.278 59.202 58.000 -0.127 0.000 1.226 57 F CB -1.037 37.718 39.000 -0.407 0.000 0.983 57 F HN 0.175 nan 8.300 nan 0.000 0.479 58 E N -1.015 119.335 120.200 0.250 0.000 2.072 58 E HA -0.148 4.201 4.350 -0.001 0.000 0.191 58 E C 2.090 178.755 176.600 0.108 0.000 0.985 58 E CA 1.673 58.182 56.400 0.182 0.000 0.801 58 E CB -0.321 29.478 29.700 0.165 0.000 0.750 58 E HN 0.285 nan 8.360 nan 0.000 0.452 59 T N 1.342 115.950 114.554 0.091 0.000 2.759 59 T HA -0.127 4.222 4.350 -0.001 0.000 0.269 59 T C 1.422 176.154 174.700 0.053 0.000 1.042 59 T CA 0.959 63.095 62.100 0.060 0.000 1.140 59 T CB -0.028 68.869 68.868 0.049 0.000 0.864 59 T HN 0.045 nan 8.240 nan 0.000 0.455 60 Q N 0.043 119.882 119.800 0.064 0.000 2.247 60 Q HA 0.309 4.648 4.340 -0.001 0.000 0.205 60 Q C 1.515 177.523 176.000 0.014 0.000 0.896 60 Q CA 0.369 56.194 55.803 0.036 0.000 0.950 60 Q CB 0.247 29.010 28.738 0.041 0.000 1.054 60 Q HN 0.664 nan 8.270 nan 0.000 0.482 61 G N 0.394 109.214 108.800 0.033 0.000 2.157 61 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.248 61 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.248 61 G C 0.066 174.982 174.900 0.026 0.000 0.979 61 G CA -0.163 44.952 45.100 0.025 0.000 0.650 61 G HN 0.315 nan 8.290 nan 0.000 0.529 62 L N -0.013 121.230 121.223 0.032 0.000 2.375 62 L HA 0.574 4.914 4.340 -0.001 0.000 0.271 62 L C 0.472 177.484 176.870 0.235 0.000 1.107 62 L CA -0.374 54.502 54.840 0.060 0.000 0.806 62 L CB 1.334 43.303 42.059 -0.149 0.000 1.146 62 L HN 0.043 nan 8.230 nan 0.000 0.447 63 K N 3.694 124.232 120.400 0.229 0.000 2.376 63 K HA 0.437 4.757 4.320 -0.001 0.000 0.257 63 K C -2.407 174.177 176.600 -0.026 0.000 0.939 63 K CA -1.600 54.771 56.287 0.139 0.000 0.809 63 K CB 2.020 34.556 32.500 0.060 0.000 1.121 63 K HN 0.318 nan 8.250 nan 0.000 0.425 64 P HA -0.053 nan 4.420 nan 0.000 0.274 64 P C -0.875 176.312 177.300 -0.189 0.000 1.246 64 P CA -0.409 62.261 63.100 -0.717 0.000 0.795 64 P CB 0.442 31.728 31.700 -0.690 0.000 1.006 65 Y N 1.334 121.538 120.300 -0.159 0.000 2.712 65 Y HA 0.171 4.721 4.550 -0.000 0.000 0.333 65 Y C -0.609 175.244 175.900 -0.079 0.000 1.225 65 Y CA 0.269 58.334 58.100 -0.060 0.000 1.499 65 Y CB 0.202 38.602 38.460 -0.101 0.000 1.288 65 Y HN 0.038 nan 8.280 nan 0.000 0.575 66 V N 8.605 128.020 119.914 -0.832 0.000 2.444 66 V HA 0.124 4.244 4.120 -0.001 0.000 0.294 66 V C -0.985 174.550 176.094 -0.931 0.000 1.022 66 V CA -0.989 60.904 62.300 -0.679 0.000 0.850 66 V CB 0.734 32.367 31.823 -0.317 0.000 0.992 66 V HN 0.687 nan 8.190 nan 0.000 0.426 67 Y N 5.948 125.763 120.300 -0.810 0.000 2.336 67 Y HA 0.571 5.121 4.550 -0.001 0.000 0.335 67 Y C -0.038 175.741 175.900 -0.201 0.000 1.046 67 Y CA -0.916 56.936 58.100 -0.413 0.000 1.198 67 Y CB 0.722 39.108 38.460 -0.124 0.000 1.182 67 Y HN 0.574 nan 8.280 nan 0.000 0.502 68 K N 5.463 125.673 120.400 -0.317 0.000 2.443 68 K HA 0.449 4.769 4.320 -0.001 0.000 0.252 68 K C -1.493 174.912 176.600 -0.326 0.000 0.933 68 K CA -1.260 54.829 56.287 -0.330 0.000 0.792 68 K CB 2.379 34.793 32.500 -0.144 0.000 1.185 68 K HN 0.390 nan 8.250 nan 0.000 0.425 69 K N 1.947 122.156 120.400 -0.318 0.000 2.541 69 K HA 0.265 4.585 4.320 -0.001 0.000 0.250 69 K C -0.756 175.807 176.600 -0.063 0.000 0.950 69 K CA -0.525 55.657 56.287 -0.174 0.000 0.805 69 K CB 0.998 33.368 32.500 -0.216 0.000 1.166 69 K HN 0.567 nan 8.250 nan 0.000 0.430 70 R N 3.255 123.739 120.500 -0.026 0.000 3.405 70 R HA -0.251 4.088 4.340 -0.001 0.000 0.258 70 R C 0.542 176.850 176.300 0.013 0.000 1.030 70 R CA 0.903 57.004 56.100 0.001 0.000 0.691 70 R CB -2.036 28.272 30.300 0.012 0.000 1.093 70 R HN 1.179 nan 8.270 nan 0.000 0.448 71 G N -0.969 107.830 108.800 -0.002 0.000 2.179 71 G HA2 -0.350 3.610 3.960 -0.001 0.000 0.260 71 G HA3 -0.350 3.610 3.960 -0.001 0.000 0.260 71 G C -0.244 174.661 174.900 0.010 0.000 0.977 71 G CA 0.175 45.268 45.100 -0.011 0.000 0.641 71 G HN 0.372 nan 8.290 nan 0.000 0.533 72 F N 3.706 123.579 119.950 -0.128 0.000 2.332 72 F HA 0.585 5.112 4.527 -0.000 0.000 0.368 72 F C -2.028 173.648 175.800 -0.207 0.000 1.110 72 F CA -3.520 54.393 58.000 -0.144 0.000 1.087 72 F CB 1.681 40.599 39.000 -0.136 0.000 1.235 72 F HN -0.024 nan 8.300 nan 0.000 0.470 73 P HA 0.298 nan 4.420 nan 0.000 0.290 73 P C -1.296 176.036 177.300 0.053 0.000 1.276 73 P CA -0.321 62.787 63.100 0.014 0.000 0.808 73 P CB 2.213 33.892 31.700 -0.035 0.000 0.966 74 V N 4.462 124.314 119.914 -0.104 0.000 2.326 74 V HA 0.140 4.260 4.120 -0.001 0.000 0.281 74 V C 0.415 176.419 176.094 -0.149 0.000 1.015 74 V CA -0.831 61.414 62.300 -0.092 0.000 0.823 74 V CB 1.750 33.515 31.823 -0.097 0.000 1.009 74 V HN 0.286 nan 8.190 nan 0.000 0.436 75 V N 5.251 125.093 119.914 -0.120 0.000 2.508 75 V HA 0.315 4.435 4.120 -0.001 0.000 0.281 75 V C 0.967 176.960 176.094 -0.169 0.000 1.041 75 V CA 0.229 62.442 62.300 -0.145 0.000 1.016 75 V CB 1.304 33.075 31.823 -0.087 0.000 0.984 75 V HN 1.032 nan 8.190 nan 0.000 0.478 76 T N 2.051 116.495 114.554 -0.184 0.000 2.910 76 T HA 0.448 4.797 4.350 -0.001 0.000 0.279 76 T C 0.422 175.082 174.700 -0.066 0.000 0.989 76 T CA -0.807 61.202 62.100 -0.151 0.000 0.968 76 T CB 1.382 70.213 68.868 -0.061 0.000 1.135 76 T HN 0.507 nan 8.240 nan 0.000 0.562 77 K N -0.410 119.980 120.400 -0.016 0.000 2.410 77 K HA 0.195 4.515 4.320 -0.001 0.000 0.200 77 K C -0.893 175.567 176.600 -0.235 0.000 1.023 77 K CA -0.095 56.131 56.287 -0.103 0.000 1.149 77 K CB -0.026 32.367 32.500 -0.178 0.000 0.859 77 K HN 0.483 nan 8.250 nan 0.000 0.514 78 Y N 0.271 120.590 120.300 0.033 0.000 2.353 78 Y HA 0.241 4.791 4.550 -0.000 0.000 0.340 78 Y C -0.441 175.529 175.900 0.116 0.000 0.972 78 Y CA -0.906 57.281 58.100 0.146 0.000 1.157 78 Y CB 0.673 39.196 38.460 0.104 0.000 1.157 78 Y HN -0.049 nan 8.280 nan 0.000 0.495 79 Y N 1.621 122.125 120.300 0.340 0.000 2.341 79 Y HA 0.602 5.151 4.550 -0.001 0.000 0.337 79 Y C 0.383 176.383 175.900 0.167 0.000 1.014 79 Y CA -1.318 56.960 58.100 0.296 0.000 1.111 79 Y CB 1.358 39.982 38.460 0.274 0.000 1.194 79 Y HN 0.693 nan 8.280 nan 0.000 0.462 80 A N 4.754 127.611 122.820 0.061 0.000 2.511 80 A HA 0.354 4.673 4.320 -0.001 0.000 0.242 80 A C 0.201 177.739 177.584 -0.077 0.000 1.069 80 A CA -0.419 51.387 52.037 -0.386 0.000 0.763 80 A CB -0.461 18.277 19.000 -0.437 0.000 1.001 80 A HN 0.826 nan 8.150 nan 0.000 0.498 81 I N 0.845 121.377 120.570 -0.064 0.000 2.886 81 I HA 0.532 4.702 4.170 -0.001 0.000 0.299 81 I C 0.647 176.782 176.117 0.030 0.000 1.044 81 I CA -0.350 60.981 61.300 0.052 0.000 1.310 81 I CB 1.188 39.278 38.000 0.150 0.000 1.441 81 I HN 0.646 nan 8.210 nan 0.000 0.578 82 S N 2.380 118.119 115.700 0.065 0.000 2.592 82 S HA 0.131 4.600 4.470 -0.001 0.000 0.271 82 S C 1.219 175.883 174.600 0.106 0.000 1.326 82 S CA -0.156 58.079 58.200 0.058 0.000 1.024 82 S CB 1.385 64.616 63.200 0.052 0.000 0.921 82 S HN 0.920 nan 8.310 nan 0.000 0.527 83 S N 1.343 117.097 115.700 0.091 0.000 2.383 83 S HA -0.211 4.258 4.470 -0.001 0.000 0.229 83 S C 1.355 176.058 174.600 0.171 0.000 1.030 83 S CA 1.374 59.662 58.200 0.147 0.000 1.002 83 S CB -0.870 62.389 63.200 0.099 0.000 0.829 83 S HN 0.817 nan 8.310 nan 0.000 0.467 84 E N 1.093 121.359 120.200 0.109 0.000 2.085 84 E HA -0.034 4.316 4.350 -0.001 0.000 0.194 84 E C 1.955 178.612 176.600 0.094 0.000 0.994 84 E CA 1.097 57.547 56.400 0.084 0.000 0.801 84 E CB -0.403 29.330 29.700 0.055 0.000 0.743 84 E HN 0.452 nan 8.360 nan 0.000 0.453 85 L N 0.108 121.405 121.223 0.124 0.000 2.044 85 L HA -0.070 4.270 4.340 -0.001 0.000 0.205 85 L C 1.925 178.900 176.870 0.176 0.000 1.075 85 L CA 1.651 56.573 54.840 0.136 0.000 0.747 85 L CB -0.709 41.443 42.059 0.154 0.000 0.903 85 L HN 0.382 nan 8.230 nan 0.000 0.435 86 W N 0.911 122.236 121.300 0.043 0.000 2.321 86 W HA -0.273 4.385 4.660 -0.002 0.000 0.306 86 W C 1.694 178.222 176.519 0.016 0.000 1.217 86 W CA 1.927 59.292 57.345 0.034 0.000 1.257 86 W CB 0.008 29.484 29.460 0.025 0.000 1.145 86 W HN 0.315 nan 8.180 nan 0.000 0.509 87 E N -0.278 119.920 120.200 -0.004 0.000 2.511 87 E HA -0.095 4.255 4.350 -0.001 0.000 0.196 87 E C 0.508 177.039 176.600 -0.115 0.000 1.066 87 E CA 0.229 56.564 56.400 -0.107 0.000 0.871 87 E CB 0.060 29.765 29.700 0.008 0.000 0.863 87 E HN -0.135 nan 8.360 nan 0.000 0.520 88 S N -0.057 115.592 115.700 -0.086 0.000 2.252 88 S HA 0.186 4.656 4.470 -0.001 0.000 0.180 88 S C 0.786 175.338 174.600 -0.079 0.000 1.534 88 S CA -0.462 57.702 58.200 -0.061 0.000 1.141 88 S CB 0.410 63.606 63.200 -0.007 0.000 1.122 88 S HN 0.017 nan 8.310 nan 0.000 0.475 89 S N 3.003 118.617 115.700 -0.142 0.000 2.359 89 S HA -0.143 4.327 4.470 -0.001 0.000 0.223 89 S C 1.431 175.988 174.600 -0.071 0.000 1.039 89 S CA 1.729 59.831 58.200 -0.164 0.000 1.042 89 S CB -0.289 62.793 63.200 -0.196 0.000 0.915 89 S HN 0.728 nan 8.310 nan 0.000 0.439 90 D N 0.723 121.096 120.400 -0.045 0.000 2.117 90 D HA -0.052 4.588 4.640 -0.001 0.000 0.197 90 D C 2.201 178.514 176.300 0.023 0.000 0.987 90 D CA 0.895 54.890 54.000 -0.009 0.000 0.829 90 D CB -0.234 40.558 40.800 -0.012 0.000 0.961 90 D HN 0.349 nan 8.370 nan 0.000 0.460 91 R N -0.034 120.480 120.500 0.022 0.000 2.081 91 R HA -0.085 4.254 4.340 -0.001 0.000 0.235 91 R C 2.250 178.602 176.300 0.088 0.000 1.131 91 R CA 0.471 56.599 56.100 0.046 0.000 0.960 91 R CB -0.467 29.856 30.300 0.038 0.000 0.856 91 R HN 0.149 nan 8.270 nan 0.000 0.436 92 L N 1.453 122.740 121.223 0.107 0.000 2.046 92 L HA -0.117 4.223 4.340 -0.001 0.000 0.208 92 L C 2.008 179.072 176.870 0.323 0.000 1.077 92 L CA 1.546 56.513 54.840 0.212 0.000 0.747 92 L CB -0.350 41.832 42.059 0.205 0.000 0.896 92 L HN 0.121 nan 8.230 nan 0.000 0.432 93 I N -0.521 120.207 120.570 0.263 0.000 2.208 93 I HA -0.281 3.889 4.170 -0.001 0.000 0.245 93 I C 2.464 178.675 176.117 0.156 0.000 1.097 93 I CA 1.483 62.964 61.300 0.301 0.000 1.363 93 I CB -0.312 37.788 38.000 0.168 0.000 1.051 93 I HN 0.331 nan 8.210 nan 0.000 0.413 94 E N 0.886 121.145 120.200 0.099 0.000 2.106 94 E HA -0.139 4.210 4.350 -0.001 0.000 0.192 94 E C 2.110 178.736 176.600 0.044 0.000 0.984 94 E CA 1.137 57.567 56.400 0.051 0.000 0.806 94 E CB -0.201 29.522 29.700 0.038 0.000 0.750 94 E HN 0.246 nan 8.360 nan 0.000 0.458 95 V N 0.789 120.752 119.914 0.082 0.000 2.295 95 V HA -0.274 3.845 4.120 -0.001 0.000 0.246 95 V C 2.379 178.502 176.094 0.048 0.000 1.049 95 V CA 1.907 64.254 62.300 0.079 0.000 1.024 95 V CB -1.000 30.899 31.823 0.126 0.000 0.648 95 V HN 0.434 nan 8.190 nan 0.000 0.447 96 A N -0.388 122.454 122.820 0.037 0.000 1.902 96 A HA -0.281 4.039 4.320 -0.001 0.000 0.217 96 A C 2.320 179.760 177.584 -0.241 0.000 1.181 96 A CA 2.243 54.202 52.037 -0.131 0.000 0.623 96 A CB -0.513 18.195 19.000 -0.487 0.000 0.818 96 A HN 0.530 nan 8.150 nan 0.000 0.443 97 K N -0.279 120.018 120.400 -0.171 0.000 2.063 97 K HA -0.176 4.144 4.320 -0.001 0.000 0.208 97 K C 2.006 178.542 176.600 -0.107 0.000 1.048 97 K CA 1.610 57.802 56.287 -0.158 0.000 0.928 97 K CB -0.085 32.367 32.500 -0.079 0.000 0.713 97 K HN 0.292 nan 8.250 nan 0.000 0.442 98 K N 0.114 120.479 120.400 -0.059 0.000 2.057 98 K HA -0.102 4.218 4.320 -0.001 0.000 0.206 98 K C 2.312 178.887 176.600 -0.043 0.000 1.050 98 K CA 1.258 57.521 56.287 -0.040 0.000 0.935 98 K CB -0.332 32.156 32.500 -0.019 0.000 0.715 98 K HN 0.127 nan 8.250 nan 0.000 0.439 99 S N 1.341 117.021 115.700 -0.033 0.000 2.368 99 S HA -0.140 4.329 4.470 -0.001 0.000 0.225 99 S C 1.985 176.578 174.600 -0.012 0.000 1.030 99 S CA 0.859 59.053 58.200 -0.010 0.000 0.999 99 S CB -0.162 63.069 63.200 0.051 0.000 0.844 99 S HN 0.189 nan 8.310 nan 0.000 0.459 100 L N 2.321 123.507 121.223 -0.061 0.000 2.017 100 L HA -0.012 4.327 4.340 -0.001 0.000 0.208 100 L C 2.450 179.290 176.870 -0.049 0.000 1.073 100 L CA 2.523 57.318 54.840 -0.074 0.000 0.745 100 L CB -1.116 40.802 42.059 -0.235 0.000 0.894 100 L HN 0.492 nan 8.230 nan 0.000 0.432 101 E N -0.668 119.497 120.200 -0.059 0.000 2.038 101 E HA -0.290 4.060 4.350 -0.001 0.000 0.195 101 E C 1.835 178.418 176.600 -0.029 0.000 1.000 101 E CA 1.637 58.014 56.400 -0.040 0.000 0.803 101 E CB -0.156 29.520 29.700 -0.040 0.000 0.750 101 E HN 0.555 nan 8.360 nan 0.000 0.448 102 N N 0.498 119.178 118.700 -0.033 0.000 2.205 102 N HA -0.153 4.587 4.740 -0.001 0.000 0.186 102 N C 1.560 177.056 175.510 -0.025 0.000 1.015 102 N CA 1.336 54.364 53.050 -0.035 0.000 0.862 102 N CB -0.421 38.034 38.487 -0.052 0.000 0.986 102 N HN 0.290 nan 8.380 nan 0.000 0.429 103 A N 0.470 123.283 122.820 -0.012 0.000 2.119 103 A HA -0.018 4.302 4.320 -0.001 0.000 0.217 103 A C 1.106 178.698 177.584 0.014 0.000 1.153 103 A CA 0.871 52.912 52.037 0.006 0.000 0.692 103 A CB 0.122 19.141 19.000 0.031 0.000 0.799 103 A HN 0.160 nan 8.150 nan 0.000 0.458 104 K N 0.000 120.404 120.400 0.006 0.000 2.780 104 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 104 K CA 0.000 56.293 56.287 0.010 0.000 0.838 104 K CB 0.000 32.505 32.500 0.008 0.000 1.064 104 K HN 0.000 nan 8.250 nan 0.000 0.543