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_A DATA FIRST_RESID 3 DATA SEQUENCE KPILKDSXKL FEALGTIKSR SXFGGFGLFA DETXFALVVN NQLHIRADQQ DATA SEQUENCE TSSDFETQGL KPYVYKKRGF PVVTKYYAIS SELWESSDRL IEVAKKSLEN DATA SEQUENCE AKL 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 0.000 176.558 176.600 -0.070 0.000 0.988 3 K CA 0.000 56.248 56.287 -0.065 0.000 0.838 3 K CB 0.000 32.466 32.500 -0.057 0.000 1.064 4 P HA 0.116 nan 4.420 nan 0.000 0.244 4 P C 0.618 177.866 177.300 -0.087 0.000 1.632 4 P CA 0.190 63.242 63.100 -0.080 0.000 0.944 4 P CB -0.073 31.581 31.700 -0.077 0.000 1.569 5 I N 0.340 120.853 120.570 -0.095 0.000 2.264 5 I HA -0.254 3.924 4.170 0.013 0.000 0.248 5 I C 1.819 177.970 176.117 0.056 0.000 1.111 5 I CA 1.298 62.554 61.300 -0.073 0.000 1.382 5 I CB -0.435 37.536 38.000 -0.048 0.000 1.060 5 I HN -0.041 nan 8.210 nan 0.000 0.418 6 L N 0.755 121.998 121.223 0.032 0.000 2.005 6 L HA -0.196 4.152 4.340 0.013 0.000 0.207 6 L C 2.487 179.380 176.870 0.038 0.000 1.072 6 L CA 2.000 56.865 54.840 0.042 0.000 0.744 6 L CB -1.150 40.878 42.059 -0.053 0.000 0.895 6 L HN 0.245 nan 8.230 nan 0.000 0.433 7 K N -0.620 119.776 120.400 -0.006 0.000 2.057 7 K HA -0.203 4.125 4.320 0.013 0.000 0.207 7 K C 1.733 178.352 176.600 0.032 0.000 1.049 7 K CA 1.886 58.173 56.287 -0.000 0.000 0.931 7 K CB -0.270 32.214 32.500 -0.027 0.000 0.714 7 K HN 0.417 nan 8.250 nan 0.000 0.440 8 D N 0.828 121.248 120.400 0.034 0.000 2.144 8 D HA -0.063 4.585 4.640 0.013 0.000 0.199 8 D C 0.894 177.295 176.300 0.167 0.000 0.984 8 D CA 0.540 54.584 54.000 0.074 0.000 0.834 8 D CB -0.192 40.608 40.800 0.000 0.000 0.955 8 D HN 0.086 nan 8.370 nan 0.000 0.465 12 L N 1.426 122.583 121.223 -0.111 0.000 2.042 12 L HA 0.110 4.458 4.340 0.013 0.000 0.210 12 L C 1.402 178.165 176.870 -0.179 0.000 1.076 12 L CA 1.937 56.630 54.840 -0.245 0.000 0.749 12 L CB -0.325 41.408 42.059 -0.543 0.000 0.893 12 L HN 0.289 nan 8.230 nan 0.000 0.432 13 F N 0.018 120.027 119.950 0.099 0.000 2.811 13 F HA 0.073 4.606 4.527 0.010 0.000 0.301 13 F C 2.135 177.974 175.800 0.065 0.000 1.151 13 F CA 0.084 58.142 58.000 0.097 0.000 1.412 13 F CB -0.940 38.216 39.000 0.260 0.000 1.113 13 F HN 0.229 nan 8.300 nan 0.000 0.579 14 E N 0.384 120.700 120.200 0.194 0.000 2.331 14 E HA -0.187 4.170 4.350 0.013 0.000 0.199 14 E C 2.343 178.994 176.600 0.084 0.000 1.008 14 E CA 0.684 57.157 56.400 0.123 0.000 0.843 14 E CB -0.152 29.599 29.700 0.084 0.000 0.761 14 E HN 0.392 nan 8.360 nan 0.000 0.507 15 A N 0.593 123.464 122.820 0.085 0.000 2.084 15 A HA -0.167 4.161 4.320 0.013 0.000 0.221 15 A C 1.773 179.375 177.584 0.030 0.000 1.161 15 A CA 1.091 53.161 52.037 0.055 0.000 0.653 15 A CB -0.124 18.913 19.000 0.061 0.000 0.802 15 A HN 0.117 nan 8.150 nan 0.000 0.457 16 L N -1.618 119.622 121.223 0.028 0.000 2.607 16 L HA 0.399 4.747 4.340 0.013 0.000 0.228 16 L C 1.263 178.125 176.870 -0.013 0.000 1.123 16 L CA 0.964 55.777 54.840 -0.045 0.000 0.890 16 L CB -0.750 41.198 42.059 -0.185 0.000 1.103 16 L HN 0.626 nan 8.230 nan 0.000 0.468 17 G N -1.303 107.514 108.800 0.028 0.000 2.500 17 G HA2 -0.209 3.759 3.960 0.013 0.000 0.209 17 G HA3 -0.209 3.759 3.960 0.013 0.000 0.209 17 G C -0.264 174.677 174.900 0.069 0.000 1.283 17 G CA -0.564 44.559 45.100 0.038 0.000 0.960 17 G HN -0.092 nan 8.290 nan 0.000 0.528 18 T N 1.404 115.998 114.554 0.066 0.000 2.908 18 T HA 0.402 4.759 4.350 0.013 0.000 0.301 18 T C 0.622 175.399 174.700 0.129 0.000 1.019 18 T CA 0.372 62.522 62.100 0.082 0.000 1.152 18 T CB 0.223 69.128 68.868 0.063 0.000 0.966 18 T HN 0.541 nan 8.240 nan 0.000 0.540 19 I N 3.724 124.386 120.570 0.154 0.000 2.404 19 I HA 0.414 4.592 4.170 0.013 0.000 0.293 19 I C 0.392 176.616 176.117 0.178 0.000 0.992 19 I CA -0.700 60.736 61.300 0.227 0.000 1.149 19 I CB 1.584 39.755 38.000 0.284 0.000 1.315 19 I HN 0.552 nan 8.210 nan 0.000 0.446 20 K N 3.250 123.778 120.400 0.212 0.000 2.259 20 K HA 0.663 4.990 4.320 0.013 0.000 0.249 20 K C -0.607 176.122 176.600 0.214 0.000 0.942 20 K CA -0.656 55.714 56.287 0.138 0.000 0.816 20 K CB 2.626 35.151 32.500 0.042 0.000 1.155 20 K HN 0.530 nan 8.250 nan 0.000 0.428 21 S N 1.145 116.917 115.700 0.120 0.000 2.548 21 S HA 0.644 5.121 4.470 0.013 0.000 0.286 21 S C -1.517 173.136 174.600 0.089 0.000 1.098 21 S CA -0.870 57.434 58.200 0.174 0.000 0.930 21 S CB 0.990 64.264 63.200 0.123 0.000 1.070 21 S HN 0.752 nan 8.310 nan 0.000 0.480 22 R N 1.060 121.651 120.500 0.153 0.000 2.752 22 R HA 0.621 4.969 4.340 0.013 0.000 0.271 22 R C -0.670 175.682 176.300 0.087 0.000 1.026 22 R CA -0.846 55.307 56.100 0.089 0.000 0.901 22 R CB 0.431 30.678 30.300 -0.088 0.000 1.243 22 R HN 0.493 nan 8.270 nan 0.000 0.463 26 G N -0.120 108.127 108.800 -0.921 0.000 2.176 26 G HA2 0.024 3.992 3.960 0.013 0.000 0.253 26 G HA3 0.024 3.992 3.960 0.013 0.000 0.253 26 G C 0.606 175.241 174.900 -0.441 0.000 0.979 26 G CA 0.310 44.990 45.100 -0.700 0.000 0.641 26 G HN 1.061 nan 8.290 nan 0.000 0.530 27 G N -1.073 107.399 108.800 -0.547 0.000 3.259 27 G HA2 0.689 4.657 3.960 0.013 0.000 0.178 27 G HA3 0.689 4.657 3.960 0.013 0.000 0.178 27 G C -1.129 173.194 174.900 -0.962 0.000 1.129 27 G CA -0.788 43.945 45.100 -0.611 0.000 0.816 27 G HN 0.449 nan 8.290 nan 0.000 0.634 28 F N 0.837 120.661 119.950 -0.211 0.000 2.499 28 F HA 0.591 5.124 4.527 0.011 0.000 0.333 28 F C 0.767 176.437 175.800 -0.217 0.000 1.138 28 F CA -0.749 57.148 58.000 -0.172 0.000 0.945 28 F CB 2.036 40.980 39.000 -0.093 0.000 1.181 28 F HN 0.559 nan 8.300 nan 0.000 0.435 29 G N 3.099 111.834 108.800 -0.109 0.000 2.444 29 G HA2 0.541 4.509 3.960 0.013 0.000 0.268 29 G HA3 0.541 4.509 3.960 0.013 0.000 0.268 29 G C -1.179 173.663 174.900 -0.097 0.000 1.203 29 G CA -0.391 44.553 45.100 -0.260 0.000 0.835 29 G HN 0.398 nan 8.290 nan 0.000 0.543 30 L N 0.966 121.945 121.223 -0.407 0.000 2.322 30 L HA 0.582 4.930 4.340 0.013 0.000 0.281 30 L C -0.621 175.927 176.870 -0.536 0.000 1.014 30 L CA -0.314 54.334 54.840 -0.320 0.000 0.815 30 L CB 1.519 43.284 42.059 -0.491 0.000 1.247 30 L HN 0.414 nan 8.230 nan 0.000 0.421 31 F N 1.719 121.676 119.950 0.012 0.000 2.540 31 F HA 0.835 5.370 4.527 0.014 0.000 0.317 31 F C 0.150 176.150 175.800 0.333 0.000 1.104 31 F CA -0.786 57.328 58.000 0.189 0.000 0.913 31 F CB 2.112 41.163 39.000 0.085 0.000 1.170 31 F HN 0.495 nan 8.300 nan 0.000 0.450 32 A N 1.480 124.597 122.820 0.496 0.000 2.414 32 A HA 0.624 4.951 4.320 0.013 0.000 0.306 32 A C -0.761 176.922 177.584 0.165 0.000 1.054 32 A CA -0.797 51.388 52.037 0.246 0.000 0.724 32 A CB 0.806 19.822 19.000 0.027 0.000 1.267 32 A HN 0.846 nan 8.150 nan 0.000 0.418 33 D N 1.618 122.083 120.400 0.108 0.000 2.701 33 D HA -0.180 4.467 4.640 0.013 0.000 0.235 33 D C 0.262 176.630 176.300 0.114 0.000 1.155 33 D CA 1.765 55.813 54.000 0.080 0.000 0.649 33 D CB -1.069 39.755 40.800 0.039 0.000 1.050 33 D HN 0.883 nan 8.370 nan 0.000 0.425 34 E N -2.835 117.459 120.200 0.157 0.000 3.170 34 E HA -0.247 4.111 4.350 0.013 0.000 0.284 34 E C 0.116 176.885 176.600 0.281 0.000 0.967 34 E CA 1.378 57.885 56.400 0.179 0.000 0.919 34 E CB -1.291 28.468 29.700 0.097 0.000 1.469 34 E HN 0.463 nan 8.360 nan 0.000 0.444 38 A N 1.074 123.560 122.820 -0.556 0.000 2.606 38 A HA 0.836 5.164 4.320 0.013 0.000 0.293 38 A C -2.406 174.950 177.584 -0.380 0.000 1.082 38 A CA -0.730 51.112 52.037 -0.325 0.000 0.685 38 A CB 1.930 20.577 19.000 -0.589 0.000 1.284 38 A HN 0.724 nan 8.150 nan 0.000 0.408 39 L N 0.867 121.972 121.223 -0.197 0.000 2.464 39 L HA 0.720 5.068 4.340 0.013 0.000 0.266 39 L C -1.601 175.238 176.870 -0.052 0.000 0.965 39 L CA -0.337 54.313 54.840 -0.316 0.000 0.833 39 L CB 2.152 43.844 42.059 -0.611 0.000 1.296 39 L HN 0.520 nan 8.230 nan 0.000 0.405 40 V N 5.624 125.520 119.914 -0.030 0.000 2.347 40 V HA 0.821 4.949 4.120 0.013 0.000 0.280 40 V C -0.532 175.554 176.094 -0.012 0.000 1.021 40 V CA -0.459 61.896 62.300 0.092 0.000 0.847 40 V CB 1.511 33.427 31.823 0.156 0.000 0.990 40 V HN 0.639 nan 8.190 nan 0.000 0.444 41 V N 4.913 124.799 119.914 -0.047 0.000 3.147 41 V HA 0.504 4.631 4.120 0.013 0.000 0.299 41 V C -0.226 175.865 176.094 -0.004 0.000 1.302 41 V CA -0.637 61.559 62.300 -0.172 0.000 1.015 41 V CB 2.420 33.878 31.823 -0.609 0.000 1.086 41 V HN 0.916 nan 8.190 nan 0.000 0.437 42 N N 3.426 122.145 118.700 0.030 0.000 2.710 42 N HA -0.205 4.543 4.740 0.013 0.000 0.249 42 N C 0.475 176.043 175.510 0.096 0.000 1.059 42 N CA 1.457 54.562 53.050 0.093 0.000 0.720 42 N CB -1.494 37.078 38.487 0.142 0.000 0.983 42 N HN 1.004 nan 8.380 nan 0.000 0.544 43 N N -0.664 118.086 118.700 0.083 0.000 2.721 43 N HA -0.237 4.511 4.740 0.013 0.000 0.249 43 N C -1.043 174.513 175.510 0.076 0.000 1.072 43 N CA 1.438 54.528 53.050 0.066 0.000 0.710 43 N CB -0.455 38.052 38.487 0.034 0.000 0.993 43 N HN 0.665 nan 8.380 nan 0.000 0.547 44 Q N -0.372 119.511 119.800 0.137 0.000 2.331 44 Q HA 0.417 4.765 4.340 0.013 0.000 0.272 44 Q C -1.111 175.016 176.000 0.211 0.000 1.062 44 Q CA -1.014 54.869 55.803 0.132 0.000 0.806 44 Q CB 1.921 30.692 28.738 0.056 0.000 1.312 44 Q HN 0.256 nan 8.270 nan 0.000 0.431 45 L N 3.149 124.523 121.223 0.251 0.000 2.360 45 L HA 0.267 4.614 4.340 0.013 0.000 0.276 45 L C -1.232 175.696 176.870 0.097 0.000 1.121 45 L CA 0.533 55.553 54.840 0.300 0.000 0.845 45 L CB 0.146 42.469 42.059 0.440 0.000 1.143 45 L HN 0.558 nan 8.230 nan 0.000 0.452 46 H N 5.088 124.260 119.070 0.169 0.000 2.622 46 H HA 0.627 5.194 4.556 0.017 0.000 0.363 46 H C -0.590 174.896 175.328 0.264 0.000 1.151 46 H CA -0.760 55.420 56.048 0.219 0.000 1.184 46 H CB 1.552 31.450 29.762 0.227 0.000 1.643 46 H HN 0.412 nan 8.280 nan 0.000 0.531 47 I N 1.325 122.118 120.570 0.371 0.000 2.562 47 I HA 0.302 4.480 4.170 0.013 0.000 0.301 47 I C 0.485 176.687 176.117 0.142 0.000 1.003 47 I CA -0.738 60.715 61.300 0.254 0.000 1.127 47 I CB 1.754 39.847 38.000 0.155 0.000 1.304 47 I HN 0.501 nan 8.210 nan 0.000 0.446 48 R N 3.598 124.053 120.500 -0.075 0.000 2.316 48 R HA 0.459 4.806 4.340 0.013 0.000 0.314 48 R C -0.459 175.714 176.300 -0.213 0.000 1.069 48 R CA -0.264 55.536 56.100 -0.500 0.000 0.959 48 R CB 0.658 30.708 30.300 -0.417 0.000 0.987 48 R HN 0.776 nan 8.270 nan 0.000 0.446 49 A N 4.572 127.282 122.820 -0.184 0.000 2.274 49 A HA 0.209 4.536 4.320 0.013 0.000 0.309 49 A C -0.551 176.921 177.584 -0.187 0.000 1.226 49 A CA -0.922 50.992 52.037 -0.206 0.000 0.853 49 A CB 0.607 19.430 19.000 -0.295 0.000 1.146 49 A HN 0.889 nan 8.150 nan 0.000 0.518 50 D N 2.158 122.448 120.400 -0.184 0.000 2.369 50 D HA 0.067 4.715 4.640 0.013 0.000 0.241 50 D C 0.892 177.116 176.300 -0.127 0.000 1.271 50 D CA -0.063 53.858 54.000 -0.131 0.000 0.942 50 D CB 0.285 41.021 40.800 -0.108 0.000 1.129 50 D HN 0.551 nan 8.370 nan 0.000 0.476 51 Q N -0.761 118.990 119.800 -0.082 0.000 2.045 51 Q HA -0.296 4.052 4.340 0.013 0.000 0.206 51 Q C 2.148 178.096 176.000 -0.087 0.000 0.991 51 Q CA 2.320 58.085 55.803 -0.063 0.000 0.851 51 Q CB -0.256 28.459 28.738 -0.039 0.000 0.911 51 Q HN 0.688 nan 8.270 nan 0.000 0.418 52 Q N -0.488 119.252 119.800 -0.100 0.000 2.096 52 Q HA -0.177 4.170 4.340 0.013 0.000 0.204 52 Q C 1.808 177.697 176.000 -0.185 0.000 0.982 52 Q CA 1.899 57.634 55.803 -0.112 0.000 0.850 52 Q CB 0.066 28.745 28.738 -0.099 0.000 0.901 52 Q HN 0.372 nan 8.270 nan 0.000 0.422 53 T N -0.543 113.842 114.554 -0.282 0.000 2.777 53 T HA -0.125 4.232 4.350 0.013 0.000 0.266 53 T C 1.859 176.169 174.700 -0.651 0.000 1.040 53 T CA 1.252 63.026 62.100 -0.543 0.000 1.141 53 T CB -0.325 68.159 68.868 -0.640 0.000 0.868 53 T HN 0.241 nan 8.240 nan 0.000 0.444 54 S N 0.741 116.224 115.700 -0.363 0.000 2.368 54 S HA -0.098 4.380 4.470 0.013 0.000 0.224 54 S C 2.350 176.952 174.600 0.003 0.000 1.029 54 S CA 1.439 59.560 58.200 -0.132 0.000 0.988 54 S CB -0.468 62.788 63.200 0.093 0.000 0.838 54 S HN 0.436 nan 8.310 nan 0.000 0.462 55 S N 1.048 116.729 115.700 -0.032 0.000 2.359 55 S HA -0.155 4.323 4.470 0.013 0.000 0.224 55 S C 1.591 176.206 174.600 0.025 0.000 1.035 55 S CA 1.665 59.871 58.200 0.010 0.000 1.018 55 S CB -0.756 62.437 63.200 -0.011 0.000 0.876 55 S HN 0.764 nan 8.310 nan 0.000 0.448 56 D N 0.482 120.866 120.400 -0.026 0.000 2.092 56 D HA -0.127 4.521 4.640 0.013 0.000 0.193 56 D C 1.687 178.082 176.300 0.157 0.000 0.994 56 D CA 1.108 55.123 54.000 0.025 0.000 0.828 56 D CB -0.176 40.602 40.800 -0.037 0.000 0.963 56 D HN 0.190 nan 8.370 nan 0.000 0.450 57 F N 1.298 121.191 119.950 -0.094 0.000 2.087 57 F HA -0.156 4.385 4.527 0.023 0.000 0.299 57 F C 2.452 178.264 175.800 0.021 0.000 1.100 57 F CA 1.288 59.224 58.000 -0.106 0.000 1.226 57 F CB -1.120 37.658 39.000 -0.371 0.000 0.983 57 F HN 0.182 nan 8.300 nan 0.000 0.479 58 E N -0.916 119.448 120.200 0.275 0.000 2.077 58 E HA -0.166 4.192 4.350 0.013 0.000 0.193 58 E C 2.096 178.768 176.600 0.119 0.000 0.989 58 E CA 1.805 58.323 56.400 0.196 0.000 0.800 58 E CB -0.347 29.456 29.700 0.171 0.000 0.746 58 E HN 0.278 nan 8.360 nan 0.000 0.452 59 T N 1.150 115.763 114.554 0.098 0.000 2.833 59 T HA -0.116 4.242 4.350 0.013 0.000 0.269 59 T C 1.381 176.117 174.700 0.060 0.000 1.054 59 T CA 0.916 63.055 62.100 0.065 0.000 1.135 59 T CB -0.009 68.890 68.868 0.051 0.000 0.869 59 T HN 0.039 nan 8.240 nan 0.000 0.466 60 Q N 0.001 119.847 119.800 0.076 0.000 2.247 60 Q HA 0.313 4.661 4.340 0.013 0.000 0.205 60 Q C 1.467 177.486 176.000 0.031 0.000 0.896 60 Q CA 0.305 56.138 55.803 0.049 0.000 0.950 60 Q CB 0.299 29.070 28.738 0.055 0.000 1.054 60 Q HN 0.644 nan 8.270 nan 0.000 0.482 61 G N 0.469 109.299 108.800 0.050 0.000 2.157 61 G HA2 -0.249 3.719 3.960 0.013 0.000 0.248 61 G HA3 -0.249 3.719 3.960 0.013 0.000 0.248 61 G C 0.033 174.962 174.900 0.048 0.000 0.979 61 G CA -0.056 45.068 45.100 0.041 0.000 0.650 61 G HN 0.309 nan 8.290 nan 0.000 0.529 62 L N -0.280 120.986 121.223 0.071 0.000 2.360 62 L HA 0.675 5.023 4.340 0.013 0.000 0.271 62 L C 0.504 177.525 176.870 0.252 0.000 1.057 62 L CA -0.712 54.194 54.840 0.111 0.000 0.803 62 L CB 1.396 43.446 42.059 -0.016 0.000 1.207 62 L HN -0.014 nan 8.230 nan 0.000 0.445 63 K N 2.601 123.142 120.400 0.235 0.000 2.426 63 K HA 0.458 4.786 4.320 0.013 0.000 0.254 63 K C -2.514 174.022 176.600 -0.108 0.000 0.936 63 K CA -1.644 54.710 56.287 0.112 0.000 0.801 63 K CB 2.270 34.802 32.500 0.053 0.000 1.139 63 K HN 0.296 nan 8.250 nan 0.000 0.424 64 P HA -0.003 nan 4.420 nan 0.000 0.276 64 P C -0.936 176.245 177.300 -0.198 0.000 1.261 64 P CA -0.451 62.211 63.100 -0.732 0.000 0.800 64 P CB 0.453 31.755 31.700 -0.662 0.000 1.066 65 Y N 1.058 121.261 120.300 -0.161 0.000 2.511 65 Y HA 0.246 4.802 4.550 0.009 0.000 0.332 65 Y C -0.703 175.158 175.900 -0.065 0.000 1.177 65 Y CA 0.126 58.193 58.100 -0.055 0.000 1.422 65 Y CB 0.320 38.707 38.460 -0.122 0.000 1.271 65 Y HN 0.037 nan 8.280 nan 0.000 0.550 66 V N 8.227 127.644 119.914 -0.828 0.000 2.409 66 V HA 0.151 4.279 4.120 0.013 0.000 0.291 66 V C -0.967 174.576 176.094 -0.919 0.000 1.020 66 V CA -0.999 60.902 62.300 -0.665 0.000 0.848 66 V CB 0.820 32.453 31.823 -0.317 0.000 0.990 66 V HN 0.712 nan 8.190 nan 0.000 0.430 67 Y N 5.492 125.355 120.300 -0.729 0.000 2.304 67 Y HA 0.577 5.133 4.550 0.011 0.000 0.328 67 Y C 0.070 175.868 175.900 -0.170 0.000 1.123 67 Y CA -0.873 57.015 58.100 -0.352 0.000 1.218 67 Y CB 0.935 39.361 38.460 -0.057 0.000 1.207 67 Y HN 0.574 nan 8.280 nan 0.000 0.495 68 K N 4.782 124.760 120.400 -0.704 0.000 2.371 68 K HA 0.517 4.845 4.320 0.013 0.000 0.251 68 K C -1.494 174.673 176.600 -0.720 0.000 0.934 68 K CA -1.312 54.637 56.287 -0.563 0.000 0.798 68 K CB 2.410 34.760 32.500 -0.250 0.000 1.204 68 K HN 0.379 nan 8.250 nan 0.000 0.427 69 K N 1.667 121.803 120.400 -0.441 0.000 2.581 69 K HA 0.242 4.569 4.320 0.013 0.000 0.249 69 K C -0.935 175.613 176.600 -0.086 0.000 0.966 69 K CA -0.515 55.613 56.287 -0.265 0.000 0.811 69 K CB 1.031 33.371 32.500 -0.265 0.000 1.223 69 K HN 0.573 nan 8.250 nan 0.000 0.438 70 R N 3.136 123.607 120.500 -0.049 0.000 3.387 70 R HA -0.255 4.093 4.340 0.013 0.000 0.254 70 R C 0.512 176.818 176.300 0.009 0.000 1.006 70 R CA 1.043 57.139 56.100 -0.008 0.000 0.677 70 R CB -1.958 28.349 30.300 0.012 0.000 1.063 70 R HN 1.175 nan 8.270 nan 0.000 0.453 71 G N -1.129 107.664 108.800 -0.012 0.000 2.143 71 G HA2 -0.333 3.634 3.960 0.013 0.000 0.249 71 G HA3 -0.333 3.634 3.960 0.013 0.000 0.249 71 G C -0.320 174.582 174.900 0.003 0.000 0.981 71 G CA 0.072 45.161 45.100 -0.019 0.000 0.665 71 G HN 0.353 nan 8.290 nan 0.000 0.528 72 F N 3.219 123.097 119.950 -0.119 0.000 2.347 72 F HA 0.595 5.128 4.527 0.012 0.000 0.366 72 F C -2.125 173.576 175.800 -0.166 0.000 1.107 72 F CA -3.413 54.517 58.000 -0.116 0.000 1.058 72 F CB 1.913 40.855 39.000 -0.096 0.000 1.236 72 F HN -0.025 nan 8.300 nan 0.000 0.456 73 P HA 0.372 nan 4.420 nan 0.000 0.288 73 P C -1.364 175.999 177.300 0.105 0.000 1.267 73 P CA -0.393 62.733 63.100 0.042 0.000 0.815 73 P CB 2.319 34.000 31.700 -0.032 0.000 0.989 74 V N 3.713 123.609 119.914 -0.029 0.000 2.409 74 V HA 0.161 4.289 4.120 0.013 0.000 0.290 74 V C 0.230 176.245 176.094 -0.131 0.000 1.017 74 V CA -0.830 61.441 62.300 -0.049 0.000 0.841 74 V CB 1.874 33.658 31.823 -0.064 0.000 1.003 74 V HN 0.267 nan 8.190 nan 0.000 0.426 75 V N 4.999 124.849 119.914 -0.107 0.000 2.455 75 V HA 0.332 4.459 4.120 0.013 0.000 0.273 75 V C 0.986 176.994 176.094 -0.143 0.000 1.045 75 V CA 0.105 62.328 62.300 -0.128 0.000 0.976 75 V CB 1.271 33.049 31.823 -0.076 0.000 0.993 75 V HN 1.031 nan 8.190 nan 0.000 0.475 76 T N 2.115 116.576 114.554 -0.154 0.000 2.884 76 T HA 0.407 4.764 4.350 0.013 0.000 0.277 76 T C 0.510 175.198 174.700 -0.021 0.000 0.976 76 T CA -0.750 61.284 62.100 -0.110 0.000 0.956 76 T CB 1.198 70.071 68.868 0.007 0.000 1.113 76 T HN 0.531 nan 8.240 nan 0.000 0.554 77 K N -0.401 120.019 120.400 0.033 0.000 2.437 77 K HA 0.184 4.511 4.320 0.013 0.000 0.198 77 K C -0.832 175.686 176.600 -0.136 0.000 1.024 77 K CA -0.065 56.197 56.287 -0.041 0.000 1.148 77 K CB -0.067 32.351 32.500 -0.137 0.000 0.860 77 K HN 0.492 nan 8.250 nan 0.000 0.515 78 Y N 0.302 120.665 120.300 0.106 0.000 2.335 78 Y HA 0.233 4.789 4.550 0.010 0.000 0.339 78 Y C -0.388 175.616 175.900 0.173 0.000 0.987 78 Y CA -0.868 57.350 58.100 0.197 0.000 1.140 78 Y CB 0.625 39.166 38.460 0.135 0.000 1.173 78 Y HN -0.049 nan 8.280 nan 0.000 0.486 79 Y N 1.545 122.060 120.300 0.358 0.000 2.352 79 Y HA 0.591 5.146 4.550 0.008 0.000 0.339 79 Y C 0.347 176.391 175.900 0.239 0.000 0.992 79 Y CA -1.376 56.922 58.100 0.330 0.000 1.100 79 Y CB 1.393 40.022 38.460 0.282 0.000 1.192 79 Y HN 0.697 nan 8.280 nan 0.000 0.458 80 A N 4.734 127.668 122.820 0.190 0.000 2.520 80 A HA 0.317 4.645 4.320 0.013 0.000 0.245 80 A C 0.185 177.764 177.584 -0.009 0.000 1.072 80 A CA -0.357 51.535 52.037 -0.243 0.000 0.761 80 A CB -0.645 18.218 19.000 -0.228 0.000 1.004 80 A HN 0.808 nan 8.150 nan 0.000 0.499 81 I N 1.116 121.680 120.570 -0.010 0.000 2.945 81 I HA 0.520 4.697 4.170 0.013 0.000 0.292 81 I C 0.700 176.854 176.117 0.061 0.000 1.093 81 I CA -0.285 61.044 61.300 0.049 0.000 1.336 81 I CB 1.029 39.048 38.000 0.032 0.000 1.435 81 I HN 0.621 nan 8.210 nan 0.000 0.593 82 S N 2.329 118.064 115.700 0.057 0.000 2.601 82 S HA 0.149 4.627 4.470 0.013 0.000 0.271 82 S C 1.055 175.738 174.600 0.138 0.000 1.305 82 S CA -0.075 58.169 58.200 0.072 0.000 1.022 82 S CB 1.473 64.699 63.200 0.044 0.000 0.940 82 S HN 0.812 nan 8.310 nan 0.000 0.525 83 S N 1.150 116.935 115.700 0.141 0.000 2.374 83 S HA -0.188 4.289 4.470 0.013 0.000 0.227 83 S C 1.633 176.342 174.600 0.183 0.000 1.037 83 S CA 1.986 60.294 58.200 0.181 0.000 1.024 83 S CB -0.777 62.483 63.200 0.099 0.000 0.861 83 S HN 0.840 nan 8.310 nan 0.000 0.456 84 E N 0.598 120.865 120.200 0.112 0.000 2.077 84 E HA -0.082 4.275 4.350 0.013 0.000 0.193 84 E C 1.961 178.614 176.600 0.089 0.000 0.989 84 E CA 0.933 57.386 56.400 0.088 0.000 0.800 84 E CB -0.308 29.423 29.700 0.052 0.000 0.746 84 E HN 0.304 nan 8.360 nan 0.000 0.452 85 L N -0.762 120.502 121.223 0.068 0.000 2.081 85 L HA -0.179 4.169 4.340 0.013 0.000 0.212 85 L C 1.870 178.730 176.870 -0.017 0.000 1.080 85 L CA 1.631 56.475 54.840 0.007 0.000 0.754 85 L CB -0.698 41.338 42.059 -0.039 0.000 0.893 85 L HN 0.310 nan 8.230 nan 0.000 0.433 86 W N -0.095 121.223 121.300 0.029 0.000 2.342 86 W HA -0.209 4.453 4.660 0.004 0.000 0.297 86 W C 2.396 178.916 176.519 0.002 0.000 1.213 86 W CA 0.931 58.283 57.345 0.012 0.000 1.251 86 W CB -0.046 29.416 29.460 0.003 0.000 1.136 86 W HN 0.076 nan 8.180 nan 0.000 0.526 87 E N -0.835 119.515 120.200 0.249 0.000 2.418 87 E HA -0.079 4.278 4.350 0.013 0.000 0.197 87 E C 0.831 177.487 176.600 0.093 0.000 1.026 87 E CA 0.623 57.113 56.400 0.149 0.000 0.862 87 E CB -0.035 29.729 29.700 0.105 0.000 0.799 87 E HN -0.157 nan 8.360 nan 0.000 0.518 88 S N -0.251 115.489 115.700 0.067 0.000 2.222 88 S HA 0.211 4.689 4.470 0.013 0.000 0.173 88 S C 0.884 175.484 174.600 0.001 0.000 1.466 88 S CA -0.323 57.894 58.200 0.029 0.000 1.184 88 S CB -0.073 63.139 63.200 0.019 0.000 1.168 88 S HN 0.054 nan 8.310 nan 0.000 0.475 89 S N 2.442 118.148 115.700 0.009 0.000 2.368 89 S HA -0.152 4.325 4.470 0.013 0.000 0.226 89 S C 1.479 176.065 174.600 -0.023 0.000 1.044 89 S CA 1.787 59.974 58.200 -0.023 0.000 1.062 89 S CB -0.233 62.969 63.200 0.003 0.000 0.931 89 S HN 0.701 nan 8.310 nan 0.000 0.440 90 D N 0.335 120.734 120.400 -0.001 0.000 2.144 90 D HA -0.080 4.567 4.640 0.013 0.000 0.200 90 D C 2.052 178.358 176.300 0.010 0.000 0.978 90 D CA 0.805 54.809 54.000 0.007 0.000 0.833 90 D CB -0.306 40.499 40.800 0.008 0.000 0.961 90 D HN 0.332 nan 8.370 nan 0.000 0.470 91 R N 0.300 120.803 120.500 0.005 0.000 2.081 91 R HA -0.126 4.221 4.340 0.013 0.000 0.235 91 R C 2.187 178.494 176.300 0.010 0.000 1.131 91 R CA 0.848 56.952 56.100 0.006 0.000 0.960 91 R CB -0.361 29.941 30.300 0.004 0.000 0.856 91 R HN 0.096 nan 8.270 nan 0.000 0.436 92 L N 0.805 122.026 121.223 -0.002 0.000 2.056 92 L HA -0.030 4.317 4.340 0.013 0.000 0.207 92 L C 1.947 178.919 176.870 0.170 0.000 1.078 92 L CA 1.556 56.407 54.840 0.018 0.000 0.749 92 L CB -0.328 41.647 42.059 -0.140 0.000 0.901 92 L HN 0.277 nan 8.230 nan 0.000 0.433 93 I N -0.383 120.280 120.570 0.155 0.000 2.208 93 I HA -0.286 3.891 4.170 0.013 0.000 0.245 93 I C 2.457 178.620 176.117 0.077 0.000 1.097 93 I CA 1.513 62.939 61.300 0.210 0.000 1.363 93 I CB -0.251 37.818 38.000 0.115 0.000 1.051 93 I HN 0.325 nan 8.210 nan 0.000 0.413 94 E N 0.699 120.919 120.200 0.033 0.000 2.150 94 E HA -0.142 4.216 4.350 0.013 0.000 0.193 94 E C 2.064 178.652 176.600 -0.020 0.000 0.985 94 E CA 1.092 57.489 56.400 -0.004 0.000 0.814 94 E CB -0.124 29.574 29.700 -0.003 0.000 0.752 94 E HN 0.270 nan 8.360 nan 0.000 0.466 95 V N 0.618 120.532 119.914 0.001 0.000 2.358 95 V HA -0.230 3.898 4.120 0.013 0.000 0.246 95 V C 2.350 178.416 176.094 -0.047 0.000 1.047 95 V CA 1.770 64.066 62.300 -0.007 0.000 1.035 95 V CB -0.916 30.920 31.823 0.021 0.000 0.658 95 V HN 0.432 nan 8.190 nan 0.000 0.452 96 A N -0.296 122.468 122.820 -0.094 0.000 1.902 96 A HA -0.212 4.116 4.320 0.013 0.000 0.217 96 A C 2.293 179.684 177.584 -0.321 0.000 1.181 96 A CA 1.788 53.663 52.037 -0.270 0.000 0.623 96 A CB -0.412 18.152 19.000 -0.725 0.000 0.818 96 A HN 0.523 nan 8.150 nan 0.000 0.443 97 K N -0.089 120.171 120.400 -0.235 0.000 2.063 97 K HA -0.160 4.167 4.320 0.013 0.000 0.208 97 K C 2.018 178.529 176.600 -0.147 0.000 1.048 97 K CA 1.719 57.882 56.287 -0.206 0.000 0.928 97 K CB -0.205 32.221 32.500 -0.124 0.000 0.713 97 K HN 0.441 nan 8.250 nan 0.000 0.442 98 K N 0.437 120.776 120.400 -0.102 0.000 2.148 98 K HA -0.087 4.241 4.320 0.013 0.000 0.204 98 K C 2.378 178.931 176.600 -0.077 0.000 1.050 98 K CA 1.174 57.415 56.287 -0.076 0.000 0.942 98 K CB -0.090 32.377 32.500 -0.055 0.000 0.724 98 K HN 0.014 nan 8.250 nan 0.000 0.446 99 S N 1.098 116.751 115.700 -0.078 0.000 2.357 99 S HA -0.102 4.375 4.470 0.013 0.000 0.221 99 S C 1.944 176.519 174.600 -0.041 0.000 1.031 99 S CA 0.711 58.881 58.200 -0.050 0.000 0.982 99 S CB -0.178 63.022 63.200 -0.001 0.000 0.853 99 S HN 0.218 nan 8.310 nan 0.000 0.458 100 L N 2.242 123.411 121.223 -0.090 0.000 2.042 100 L HA -0.056 4.292 4.340 0.013 0.000 0.210 100 L C 2.391 179.222 176.870 -0.065 0.000 1.076 100 L CA 2.553 57.338 54.840 -0.092 0.000 0.749 100 L CB -0.958 40.942 42.059 -0.265 0.000 0.893 100 L HN 0.510 nan 8.230 nan 0.000 0.432 101 E N -0.836 119.316 120.200 -0.079 0.000 2.058 101 E HA -0.269 4.088 4.350 0.013 0.000 0.194 101 E C 1.827 178.401 176.600 -0.043 0.000 0.997 101 E CA 1.563 57.928 56.400 -0.057 0.000 0.801 101 E CB -0.065 29.598 29.700 -0.061 0.000 0.746 101 E HN 0.562 nan 8.360 nan 0.000 0.450 102 N N 0.247 118.918 118.700 -0.049 0.000 2.244 102 N HA -0.108 4.639 4.740 0.013 0.000 0.183 102 N C 1.538 177.027 175.510 -0.034 0.000 1.016 102 N CA 1.175 54.196 53.050 -0.048 0.000 0.866 102 N CB -0.353 38.093 38.487 -0.069 0.000 0.980 102 N HN 0.251 nan 8.380 nan 0.000 0.430 103 A N 1.012 123.819 122.820 -0.021 0.000 2.015 103 A HA -0.064 4.264 4.320 0.013 0.000 0.219 103 A C 2.043 179.635 177.584 0.013 0.000 1.163 103 A CA 1.142 53.181 52.037 0.003 0.000 0.646 103 A CB -0.182 18.837 19.000 0.032 0.000 0.806 103 A HN 0.201 nan 8.150 nan 0.000 0.448 104 K N -0.678 119.725 120.400 0.004 0.000 2.365 104 K HA 0.227 4.555 4.320 0.013 0.000 0.197 104 K C 0.391 176.992 176.600 0.002 0.000 1.042 104 K CA -0.194 56.099 56.287 0.009 0.000 0.987 104 K CB -0.143 32.358 32.500 0.002 0.000 0.779 104 K HN 0.416 nan 8.250 nan 0.000 0.484 105 L N 0.000 121.218 121.223 -0.008 0.000 2.949 105 L HA 0.000 4.348 4.340 0.013 0.000 0.249 105 L CA 0.000 54.834 54.840 -0.011 0.000 0.813 105 L CB 0.000 42.047 42.059 -0.020 0.000 0.961 105 L HN 0.000 nan 8.230 nan 0.000 0.502