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 2od4_1_B DATA FIRST_RESID 0 DATA SEQUENCE GXFAGSIPXY IRVVSITAQS KLQFDXTVTY FENVWSPKVI SLGAISAEFV DATA SEQUENCE QSNENSGXYI IHYPDKQTAI SVFDKIKPEV DEVRTQNRIQ ITEGKRLFRV DATA SEQUENCE D 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 0 G C 0.000 174.893 174.900 -0.012 0.000 0.946 0 G CA 0.000 45.114 45.100 0.024 0.000 0.502 3 A N 1.409 124.300 122.820 0.118 0.000 2.492 3 A HA 0.546 4.865 4.320 -0.002 0.000 0.254 3 A C 1.089 178.710 177.584 0.062 0.000 1.091 3 A CA 0.623 52.708 52.037 0.079 0.000 0.768 3 A CB -0.225 18.803 19.000 0.047 0.000 1.028 3 A HN 0.399 nan 8.150 nan 0.000 0.498 4 G N 1.635 110.473 108.800 0.063 0.000 2.716 4 G HA2 0.405 4.364 3.960 -0.002 0.000 0.251 4 G HA3 0.405 4.364 3.960 -0.002 0.000 0.251 4 G C 0.607 175.530 174.900 0.039 0.000 1.224 4 G CA 0.253 45.384 45.100 0.052 0.000 0.891 4 G HN 1.525 nan 8.290 nan 0.000 0.561 5 S N -0.688 115.034 115.700 0.036 0.000 2.572 5 S HA 0.325 4.794 4.470 -0.002 0.000 0.279 5 S C 0.071 174.695 174.600 0.039 0.000 1.341 5 S CA -0.478 57.742 58.200 0.034 0.000 1.043 5 S CB 0.866 64.087 63.200 0.035 0.000 0.887 5 S HN 0.356 nan 8.310 nan 0.000 0.516 6 I N 3.799 124.394 120.570 0.040 0.000 2.355 6 I HA 0.395 4.564 4.170 -0.002 0.000 0.288 6 I C -1.460 174.691 176.117 0.056 0.000 0.999 6 I CA -2.140 59.187 61.300 0.045 0.000 1.163 6 I CB 0.441 38.465 38.000 0.040 0.000 1.316 6 I HN 0.669 nan 8.210 nan 0.000 0.454 10 I N 5.867 126.213 120.570 -0.374 0.000 2.433 10 I HA 0.540 4.708 4.170 -0.002 0.000 0.292 10 I C -0.428 175.498 176.117 -0.319 0.000 1.001 10 I CA -0.731 60.349 61.300 -0.367 0.000 1.119 10 I CB 1.716 39.407 38.000 -0.515 0.000 1.289 10 I HN 0.683 nan 8.210 nan 0.000 0.438 11 R N 4.668 125.103 120.500 -0.110 0.000 2.562 11 R HA 0.769 5.107 4.340 -0.002 0.000 0.298 11 R C -1.774 174.438 176.300 -0.145 0.000 0.961 11 R CA -0.480 55.575 56.100 -0.075 0.000 0.881 11 R CB 1.946 32.318 30.300 0.120 0.000 1.159 11 R HN 0.439 nan 8.270 nan 0.000 0.450 12 V N 5.146 124.975 119.914 -0.141 0.000 2.407 12 V HA 0.307 4.426 4.120 -0.002 0.000 0.291 12 V C -0.590 175.457 176.094 -0.077 0.000 1.018 12 V CA -0.797 61.411 62.300 -0.155 0.000 0.842 12 V CB 1.785 33.512 31.823 -0.160 0.000 0.996 12 V HN 0.527 nan 8.190 nan 0.000 0.426 13 V N 4.084 123.953 119.914 -0.074 0.000 2.318 13 V HA 0.394 4.513 4.120 -0.002 0.000 0.271 13 V C 0.466 176.569 176.094 0.016 0.000 1.030 13 V CA -0.096 62.227 62.300 0.038 0.000 0.844 13 V CB 1.478 33.365 31.823 0.106 0.000 1.015 13 V HN 0.852 nan 8.190 nan 0.000 0.460 14 S N 6.525 122.256 115.700 0.051 0.000 2.480 14 S HA 0.789 5.257 4.470 -0.002 0.000 0.286 14 S C -0.484 174.206 174.600 0.151 0.000 1.180 14 S CA -0.599 57.632 58.200 0.052 0.000 1.075 14 S CB 0.627 63.836 63.200 0.015 0.000 0.996 14 S HN 0.682 nan 8.310 nan 0.000 0.487 15 I N 1.610 122.311 120.570 0.220 0.000 2.689 15 I HA 0.738 4.907 4.170 -0.002 0.000 0.299 15 I C -0.876 175.393 176.117 0.255 0.000 1.059 15 I CA -0.534 60.934 61.300 0.279 0.000 1.055 15 I CB 2.523 40.772 38.000 0.415 0.000 1.243 15 I HN 0.397 nan 8.210 nan 0.000 0.425 16 T N 4.152 118.825 114.554 0.197 0.000 2.879 16 T HA 0.750 5.098 4.350 -0.002 0.000 0.290 16 T C -0.396 174.395 174.700 0.151 0.000 0.993 16 T CA -0.503 61.690 62.100 0.156 0.000 0.975 16 T CB 1.603 70.522 68.868 0.086 0.000 0.981 16 T HN 0.888 nan 8.240 nan 0.000 0.439 17 A N 2.145 125.064 122.820 0.166 0.000 2.320 17 A HA 0.547 4.865 4.320 -0.002 0.000 0.334 17 A C 1.123 178.755 177.584 0.079 0.000 1.147 17 A CA -0.589 51.532 52.037 0.141 0.000 0.820 17 A CB 0.856 19.992 19.000 0.226 0.000 1.218 17 A HN 0.772 nan 8.150 nan 0.000 0.482 18 Q N 0.196 120.031 119.800 0.059 0.000 2.369 18 Q HA -0.011 4.328 4.340 -0.002 0.000 0.206 18 Q C 0.371 176.390 176.000 0.032 0.000 0.963 18 Q CA 1.351 57.176 55.803 0.036 0.000 0.894 18 Q CB -0.031 28.724 28.738 0.028 0.000 0.965 18 Q HN 0.862 nan 8.270 nan 0.000 0.475 19 S N -1.793 113.936 115.700 0.049 0.000 2.579 19 S HA 0.419 4.887 4.470 -0.002 0.000 0.272 19 S C 0.140 174.789 174.600 0.081 0.000 1.141 19 S CA -0.894 57.333 58.200 0.045 0.000 0.843 19 S CB 2.165 65.386 63.200 0.036 0.000 1.122 19 S HN -0.138 nan 8.310 nan 0.000 0.468 20 K N 0.126 120.568 120.400 0.068 0.000 2.097 20 K HA 0.021 4.340 4.320 -0.002 0.000 0.206 20 K C 1.807 178.492 176.600 0.141 0.000 1.049 20 K CA 1.613 57.968 56.287 0.114 0.000 0.933 20 K CB -0.699 31.844 32.500 0.071 0.000 0.717 20 K HN 0.581 nan 8.250 nan 0.000 0.442 21 L N 1.189 122.459 121.223 0.079 0.000 1.994 21 L HA -0.206 4.132 4.340 -0.002 0.000 0.208 21 L C 1.986 178.883 176.870 0.044 0.000 1.071 21 L CA 1.830 56.700 54.840 0.050 0.000 0.745 21 L CB -0.617 41.457 42.059 0.025 0.000 0.892 21 L HN 0.299 nan 8.230 nan 0.000 0.431 22 Q N -1.580 118.253 119.800 0.054 0.000 2.124 22 Q HA -0.242 4.097 4.340 -0.002 0.000 0.202 22 Q C 2.159 178.193 176.000 0.057 0.000 0.977 22 Q CA 1.971 57.794 55.803 0.034 0.000 0.850 22 Q CB -0.404 28.358 28.738 0.039 0.000 0.901 22 Q HN 0.566 nan 8.270 nan 0.000 0.429 23 F N 1.775 121.716 119.950 -0.015 0.000 2.102 23 F HA -0.147 4.378 4.527 -0.002 0.000 0.298 23 F C 0.767 176.535 175.800 -0.054 0.000 1.105 23 F CA 0.948 58.942 58.000 -0.010 0.000 1.239 23 F CB -0.056 38.958 39.000 0.023 0.000 0.991 23 F HN -0.047 nan 8.300 nan 0.000 0.474 27 V N 2.397 121.970 119.914 -0.569 0.000 2.332 27 V HA -0.214 3.905 4.120 -0.002 0.000 0.248 27 V C 2.687 178.587 176.094 -0.322 0.000 1.055 27 V CA 2.803 64.718 62.300 -0.642 0.000 1.038 27 V CB -1.024 30.257 31.823 -0.903 0.000 0.651 27 V HN 0.581 nan 8.190 nan 0.000 0.450 28 T N -1.338 113.074 114.554 -0.236 0.000 2.821 28 T HA -0.199 4.150 4.350 -0.002 0.000 0.267 28 T C 1.733 176.388 174.700 -0.075 0.000 1.046 28 T CA 1.790 63.815 62.100 -0.125 0.000 1.139 28 T CB -0.339 68.475 68.868 -0.090 0.000 0.871 28 T HN 0.573 nan 8.240 nan 0.000 0.454 29 Y N 0.837 121.001 120.300 -0.226 0.000 2.181 29 Y HA -0.102 4.447 4.550 -0.002 0.000 0.288 29 Y C 1.817 177.619 175.900 -0.163 0.000 1.146 29 Y CA 1.073 59.049 58.100 -0.206 0.000 1.164 29 Y CB -0.425 37.865 38.460 -0.284 0.000 0.982 29 Y HN 0.124 nan 8.280 nan 0.000 0.515 30 F N 0.661 120.492 119.950 -0.199 0.000 2.134 30 F HA -0.182 4.344 4.527 -0.002 0.000 0.299 30 F C 2.584 178.211 175.800 -0.290 0.000 1.097 30 F CA 1.959 59.676 58.000 -0.472 0.000 1.264 30 F CB -0.878 37.594 39.000 -0.881 0.000 1.001 30 F HN 0.174 nan 8.300 nan 0.000 0.479 31 E N -0.262 119.928 120.200 -0.016 0.000 2.072 31 E HA -0.164 4.185 4.350 -0.002 0.000 0.190 31 E C 1.727 178.328 176.600 0.000 0.000 0.982 31 E CA 1.289 57.697 56.400 0.014 0.000 0.803 31 E CB -0.010 29.681 29.700 -0.015 0.000 0.755 31 E HN 0.311 nan 8.360 nan 0.000 0.453 32 N N -0.805 117.860 118.700 -0.060 0.000 2.322 32 N HA 0.009 4.748 4.740 -0.002 0.000 0.181 32 N C 1.214 176.658 175.510 -0.110 0.000 1.088 32 N CA 0.446 53.457 53.050 -0.065 0.000 0.885 32 N CB 1.391 39.843 38.487 -0.059 0.000 1.013 32 N HN 0.068 nan 8.380 nan 0.000 0.472 33 V N -0.774 119.000 119.914 -0.233 0.000 2.950 33 V HA 0.077 4.196 4.120 -0.002 0.000 0.231 33 V C 1.770 177.768 176.094 -0.160 0.000 1.205 33 V CA 0.085 62.192 62.300 -0.322 0.000 1.239 33 V CB 0.201 31.561 31.823 -0.772 0.000 1.050 33 V HN 0.292 nan 8.190 nan 0.000 0.498 34 W N 1.762 122.841 121.300 -0.367 0.000 2.378 34 W HA -0.121 4.537 4.660 -0.003 0.000 0.313 34 W C 2.478 179.061 176.519 0.107 0.000 1.197 34 W CA 2.183 59.493 57.345 -0.059 0.000 1.304 34 W CB -0.647 28.858 29.460 0.076 0.000 1.148 34 W HN 0.281 nan 8.180 nan 0.000 0.494 35 S N 0.910 116.881 115.700 0.451 0.000 2.353 35 S HA -0.171 4.298 4.470 -0.002 0.000 0.222 35 S C -0.553 174.182 174.600 0.224 0.000 1.035 35 S CA 2.079 60.506 58.200 0.378 0.000 1.025 35 S CB -1.769 61.598 63.200 0.278 0.000 0.902 35 S HN 0.137 nan 8.310 nan 0.000 0.440 36 P HA -0.064 nan 4.420 nan 0.000 0.218 36 P C 1.284 178.633 177.300 0.082 0.000 1.149 36 P CA 1.119 64.267 63.100 0.081 0.000 0.817 36 P CB 0.045 31.769 31.700 0.039 0.000 0.785 37 K N 0.649 121.101 120.400 0.087 0.000 2.001 37 K HA -0.107 4.211 4.320 -0.002 0.000 0.208 37 K C 1.855 178.521 176.600 0.109 0.000 1.048 37 K CA 1.841 58.165 56.287 0.061 0.000 0.932 37 K CB -1.534 30.968 32.500 0.003 0.000 0.715 37 K HN 0.056 nan 8.250 nan 0.000 0.437 38 V N -0.777 119.255 119.914 0.197 0.000 2.427 38 V HA -0.125 3.993 4.120 -0.002 0.000 0.248 38 V C 2.188 178.385 176.094 0.172 0.000 1.051 38 V CA 1.415 63.867 62.300 0.253 0.000 1.048 38 V CB -0.612 31.473 31.823 0.436 0.000 0.666 38 V HN 0.152 nan 8.190 nan 0.000 0.456 39 I N 2.562 123.207 120.570 0.124 0.000 2.226 39 I HA -0.186 3.983 4.170 -0.002 0.000 0.245 39 I C 3.006 179.164 176.117 0.068 0.000 1.100 39 I CA 2.217 63.557 61.300 0.067 0.000 1.374 39 I CB -1.320 36.713 38.000 0.054 0.000 1.057 39 I HN 0.653 nan 8.210 nan 0.000 0.413 40 S N 1.289 117.031 115.700 0.069 0.000 2.399 40 S HA -0.119 4.349 4.470 -0.002 0.000 0.231 40 S C 1.874 176.512 174.600 0.063 0.000 1.022 40 S CA 0.984 59.217 58.200 0.055 0.000 0.983 40 S CB -0.761 62.465 63.200 0.043 0.000 0.803 40 S HN 0.489 nan 8.310 nan 0.000 0.480 41 L N 0.455 121.731 121.223 0.088 0.000 2.592 41 L HA 0.402 4.741 4.340 -0.002 0.000 0.227 41 L C 1.842 178.790 176.870 0.130 0.000 1.127 41 L CA 0.426 55.324 54.840 0.097 0.000 0.884 41 L CB 0.051 42.171 42.059 0.101 0.000 1.065 41 L HN 0.646 nan 8.230 nan 0.000 0.457 42 G N -0.838 108.048 108.800 0.143 0.000 2.613 42 G HA2 -0.082 3.877 3.960 -0.002 0.000 0.199 42 G HA3 -0.082 3.877 3.960 -0.002 0.000 0.199 42 G C 0.346 175.347 174.900 0.170 0.000 0.991 42 G CA -0.206 44.987 45.100 0.155 0.000 0.756 42 G HN 0.288 nan 8.290 nan 0.000 0.515 43 A N 0.939 123.821 122.820 0.103 0.000 2.466 43 A HA 0.618 4.936 4.320 -0.002 0.000 0.238 43 A C 1.545 179.064 177.584 -0.109 0.000 1.074 43 A CA 0.417 52.310 52.037 -0.240 0.000 0.774 43 A CB 0.202 18.890 19.000 -0.520 0.000 1.015 43 A HN 0.317 nan 8.150 nan 0.000 0.498 44 I N 0.482 120.977 120.570 -0.126 0.000 2.429 44 I HA 0.023 4.192 4.170 -0.002 0.000 0.247 44 I C 1.242 177.314 176.117 -0.075 0.000 1.099 44 I CA 1.941 63.209 61.300 -0.053 0.000 1.422 44 I CB -1.327 36.665 38.000 -0.013 0.000 1.112 44 I HN 0.808 nan 8.210 nan 0.000 0.430 45 S N -0.256 115.379 115.700 -0.109 0.000 2.588 45 S HA 0.836 5.305 4.470 -0.002 0.000 0.269 45 S C -0.980 173.542 174.600 -0.131 0.000 1.157 45 S CA -0.533 57.603 58.200 -0.107 0.000 0.824 45 S CB 2.630 65.744 63.200 -0.143 0.000 1.126 45 S HN 0.297 nan 8.310 nan 0.000 0.464 46 A N 1.089 123.845 122.820 -0.107 0.000 2.455 46 A HA 0.851 5.170 4.320 -0.002 0.000 0.300 46 A C -0.763 176.771 177.584 -0.082 0.000 1.040 46 A CA -0.648 51.279 52.037 -0.183 0.000 0.697 46 A CB 1.372 20.296 19.000 -0.126 0.000 1.265 46 A HN 1.108 nan 8.150 nan 0.000 0.407 47 E N 0.910 121.027 120.200 -0.138 0.000 2.429 47 E HA 0.750 5.099 4.350 -0.002 0.000 0.276 47 E C -1.798 174.839 176.600 0.061 0.000 0.953 47 E CA -0.708 55.694 56.400 0.004 0.000 0.787 47 E CB 2.015 31.694 29.700 -0.035 0.000 1.307 47 E HN 0.492 nan 8.360 nan 0.000 0.458 48 F N 1.326 121.286 119.950 0.017 0.000 2.507 48 F HA 0.511 5.037 4.527 -0.002 0.000 0.325 48 F C -1.513 174.296 175.800 0.015 0.000 1.116 48 F CA -0.672 57.339 58.000 0.018 0.000 0.930 48 F CB 1.906 40.919 39.000 0.021 0.000 1.146 48 F HN 0.315 nan 8.300 nan 0.000 0.447 49 V N 5.807 125.369 119.914 -0.586 0.000 2.444 49 V HA 0.312 4.431 4.120 -0.002 0.000 0.294 49 V C -0.541 175.419 176.094 -0.224 0.000 1.022 49 V CA -0.782 61.373 62.300 -0.241 0.000 0.850 49 V CB 1.507 33.201 31.823 -0.214 0.000 0.992 49 V HN 0.760 nan 8.190 nan 0.000 0.426 50 Q N 2.504 122.396 119.800 0.153 0.000 2.294 50 Q HA 0.284 4.622 4.340 -0.002 0.000 0.257 50 Q C 0.900 176.958 176.000 0.097 0.000 0.955 50 Q CA 0.162 56.145 55.803 0.301 0.000 0.936 50 Q CB 1.322 30.297 28.738 0.396 0.000 1.188 50 Q HN 0.955 nan 8.270 nan 0.000 0.420 51 S N 2.285 118.017 115.700 0.052 0.000 2.497 51 S HA 0.132 4.601 4.470 -0.002 0.000 0.221 51 S C 0.036 174.623 174.600 -0.022 0.000 1.037 51 S CA 0.411 58.607 58.200 -0.006 0.000 0.920 51 S CB 0.019 63.203 63.200 -0.026 0.000 0.800 51 S HN 0.813 nan 8.310 nan 0.000 0.505 52 N N -0.477 118.191 118.700 -0.053 0.000 3.378 52 N HA 0.227 4.966 4.740 -0.002 0.000 0.294 52 N C 0.291 175.678 175.510 -0.205 0.000 1.544 52 N CA -0.159 52.835 53.050 -0.093 0.000 0.872 52 N CB 0.401 38.843 38.487 -0.075 0.000 1.670 52 N HN -0.193 nan 8.380 nan 0.000 0.551 53 E N -0.712 119.374 120.200 -0.190 0.000 2.086 53 E HA -0.176 4.173 4.350 -0.002 0.000 0.200 53 E C -0.095 176.188 176.600 -0.527 0.000 1.012 53 E CA 2.063 58.319 56.400 -0.241 0.000 0.812 53 E CB -0.695 28.920 29.700 -0.141 0.000 0.743 53 E HN 0.550 nan 8.360 nan 0.000 0.453 54 N N -0.311 118.064 118.700 -0.543 0.000 2.497 54 N HA 0.291 5.030 4.740 -0.002 0.000 0.284 54 N C -1.398 173.806 175.510 -0.509 0.000 1.459 54 N CA 0.034 52.638 53.050 -0.745 0.000 0.899 54 N CB 1.472 39.829 38.487 -0.218 0.000 1.316 54 N HN 0.037 nan 8.380 nan 0.000 0.500 55 S N -0.964 114.441 115.700 -0.493 0.000 2.564 55 S HA 0.930 5.399 4.470 -0.002 0.000 0.274 55 S C 0.035 174.796 174.600 0.267 0.000 1.124 55 S CA -0.727 57.500 58.200 0.046 0.000 0.869 55 S CB 2.702 65.904 63.200 0.004 0.000 1.105 55 S HN 0.352 nan 8.310 nan 0.000 0.472 59 I N 7.745 127.936 120.570 -0.631 0.000 2.418 59 I HA 0.526 4.695 4.170 -0.002 0.000 0.287 59 I C -1.019 174.805 176.117 -0.489 0.000 1.008 59 I CA -0.779 60.255 61.300 -0.444 0.000 1.104 59 I CB 1.560 39.416 38.000 -0.239 0.000 1.264 59 I HN 0.414 nan 8.210 nan 0.000 0.438 60 I N 5.353 125.681 120.570 -0.404 0.000 2.436 60 I HA 0.330 4.498 4.170 -0.002 0.000 0.289 60 I C -0.525 175.462 176.117 -0.216 0.000 1.010 60 I CA -0.415 60.681 61.300 -0.339 0.000 1.098 60 I CB 1.283 39.110 38.000 -0.288 0.000 1.266 60 I HN 0.407 nan 8.210 nan 0.000 0.434 61 H N 5.179 124.072 119.070 -0.294 0.000 2.488 61 H HA 0.552 5.106 4.556 -0.002 0.000 0.322 61 H C -1.306 173.876 175.328 -0.244 0.000 1.078 61 H CA -0.148 55.800 56.048 -0.167 0.000 1.260 61 H CB 0.807 30.492 29.762 -0.127 0.000 1.425 61 H HN 0.389 nan 8.280 nan 0.000 0.471 62 Y N 3.533 123.906 120.300 0.123 0.000 2.509 62 Y HA 0.215 4.764 4.550 -0.002 0.000 0.341 62 Y C -1.403 174.564 175.900 0.111 0.000 1.038 62 Y CA -2.420 55.753 58.100 0.122 0.000 1.089 62 Y CB 1.667 40.206 38.460 0.132 0.000 1.241 62 Y HN 0.566 nan 8.280 nan 0.000 0.468 63 P HA -0.068 nan 4.420 nan 0.000 0.221 63 P C -0.782 176.603 177.300 0.142 0.000 1.150 63 P CA 1.452 64.646 63.100 0.157 0.000 0.800 63 P CB 0.521 32.292 31.700 0.119 0.000 0.787 64 D N -3.484 117.002 120.400 0.143 0.000 2.671 64 D HA 0.131 4.770 4.640 -0.002 0.000 0.273 64 D C 0.632 176.901 176.300 -0.053 0.000 1.264 64 D CA -0.930 53.114 54.000 0.074 0.000 0.788 64 D CB 0.667 41.485 40.800 0.031 0.000 1.324 64 D HN -0.307 nan 8.370 nan 0.000 0.424 65 K N -0.704 119.589 120.400 -0.178 0.000 2.057 65 K HA -0.229 4.089 4.320 -0.002 0.000 0.207 65 K C 1.727 178.034 176.600 -0.487 0.000 1.049 65 K CA 1.311 57.209 56.287 -0.648 0.000 0.931 65 K CB 0.003 32.232 32.500 -0.452 0.000 0.714 65 K HN 0.484 nan 8.250 nan 0.000 0.440 66 Q N 0.449 120.103 119.800 -0.243 0.000 2.061 66 Q HA -0.162 4.177 4.340 -0.002 0.000 0.204 66 Q C 1.711 177.601 176.000 -0.183 0.000 0.984 66 Q CA 2.410 58.107 55.803 -0.177 0.000 0.846 66 Q CB -0.379 28.304 28.738 -0.091 0.000 0.902 66 Q HN 0.375 nan 8.270 nan 0.000 0.421 67 T N 1.150 115.615 114.554 -0.148 0.000 2.746 67 T HA -0.082 4.266 4.350 -0.002 0.000 0.267 67 T C 1.863 176.365 174.700 -0.330 0.000 1.039 67 T CA 1.628 63.663 62.100 -0.108 0.000 1.142 67 T CB -0.449 68.449 68.868 0.050 0.000 0.866 67 T HN 0.477 nan 8.240 nan 0.000 0.444 68 A N 1.617 124.074 122.820 -0.606 0.000 1.908 68 A HA -0.066 4.253 4.320 -0.002 0.000 0.218 68 A C 2.212 179.433 177.584 -0.604 0.000 1.181 68 A CA 1.225 52.578 52.037 -1.140 0.000 0.627 68 A CB -0.622 17.851 19.000 -0.877 0.000 0.818 68 A HN 0.391 nan 8.150 nan 0.000 0.445 69 I N -0.382 119.933 120.570 -0.426 0.000 2.286 69 I HA -0.119 4.050 4.170 -0.002 0.000 0.245 69 I C 2.713 178.783 176.117 -0.078 0.000 1.104 69 I CA 1.755 62.937 61.300 -0.198 0.000 1.397 69 I CB -1.494 36.393 38.000 -0.189 0.000 1.072 69 I HN 0.408 nan 8.210 nan 0.000 0.417 70 S N 0.809 116.441 115.700 -0.113 0.000 2.356 70 S HA -0.114 4.354 4.470 -0.002 0.000 0.223 70 S C 2.227 176.813 174.600 -0.025 0.000 1.032 70 S CA 1.482 59.649 58.200 -0.055 0.000 1.005 70 S CB -0.259 62.909 63.200 -0.054 0.000 0.867 70 S HN 0.204 nan 8.310 nan 0.000 0.449 71 V N 1.220 121.114 119.914 -0.033 0.000 2.295 71 V HA -0.107 4.012 4.120 -0.002 0.000 0.246 71 V C 2.084 178.218 176.094 0.066 0.000 1.049 71 V CA 2.100 64.426 62.300 0.043 0.000 1.024 71 V CB -0.957 30.960 31.823 0.156 0.000 0.648 71 V HN 0.576 nan 8.190 nan 0.000 0.447 72 F N 1.509 121.420 119.950 -0.065 0.000 2.120 72 F HA -0.245 4.280 4.527 -0.002 0.000 0.300 72 F C 2.151 177.929 175.800 -0.037 0.000 1.095 72 F CA 2.177 60.167 58.000 -0.017 0.000 1.249 72 F CB -0.472 38.530 39.000 0.004 0.000 0.995 72 F HN 0.251 nan 8.300 nan 0.000 0.480 73 D N -0.323 120.084 120.400 0.013 0.000 2.263 73 D HA -0.160 4.479 4.640 -0.002 0.000 0.208 73 D C 1.663 177.891 176.300 -0.120 0.000 0.971 73 D CA 1.191 55.156 54.000 -0.057 0.000 0.867 73 D CB -0.069 40.727 40.800 -0.007 0.000 0.929 73 D HN 0.286 nan 8.370 nan 0.000 0.492 74 K N -0.530 119.799 120.400 -0.118 0.000 2.374 74 K HA 0.192 4.511 4.320 -0.002 0.000 0.196 74 K C 0.791 177.285 176.600 -0.177 0.000 1.023 74 K CA 0.138 56.355 56.287 -0.116 0.000 1.103 74 K CB 0.593 33.054 32.500 -0.066 0.000 0.848 74 K HN 0.339 nan 8.250 nan 0.000 0.528 75 I N -3.108 117.286 120.570 -0.293 0.000 3.491 75 I HA 0.233 4.402 4.170 -0.002 0.000 0.332 75 I C 1.205 177.037 176.117 -0.474 0.000 1.565 75 I CA -0.544 60.520 61.300 -0.393 0.000 1.050 75 I CB 0.490 38.176 38.000 -0.522 0.000 1.348 75 I HN -0.179 nan 8.210 nan 0.000 0.506 76 K N 2.313 122.490 120.400 -0.373 0.000 2.074 76 K HA -0.056 4.262 4.320 -0.002 0.000 0.209 76 K C -0.674 175.796 176.600 -0.218 0.000 1.048 76 K CA 2.062 58.163 56.287 -0.310 0.000 0.926 76 K CB -0.791 31.588 32.500 -0.202 0.000 0.713 76 K HN 0.308 nan 8.250 nan 0.000 0.444 77 P HA -0.156 nan 4.420 nan 0.000 0.216 77 P C 0.477 177.719 177.300 -0.097 0.000 1.153 77 P CA 1.471 64.504 63.100 -0.112 0.000 0.858 77 P CB 0.071 31.719 31.700 -0.085 0.000 0.789 78 E N -0.851 119.255 120.200 -0.158 0.000 2.072 78 E HA -0.115 4.234 4.350 -0.002 0.000 0.191 78 E C 2.009 178.579 176.600 -0.050 0.000 0.985 78 E CA 0.932 57.285 56.400 -0.077 0.000 0.801 78 E CB -1.193 28.261 29.700 -0.410 0.000 0.750 78 E HN -0.008 nan 8.360 nan 0.000 0.452 79 V N 1.658 121.445 119.914 -0.211 0.000 2.287 79 V HA -0.275 3.844 4.120 -0.002 0.000 0.248 79 V C 1.537 177.677 176.094 0.075 0.000 1.053 79 V CA 2.048 64.387 62.300 0.065 0.000 1.027 79 V CB -0.551 31.260 31.823 -0.021 0.000 0.646 79 V HN 0.218 nan 8.190 nan 0.000 0.447 80 D N -0.300 120.089 120.400 -0.019 0.000 2.123 80 D HA -0.194 4.444 4.640 -0.002 0.000 0.196 80 D C 2.181 178.453 176.300 -0.047 0.000 0.992 80 D CA 1.617 55.605 54.000 -0.021 0.000 0.833 80 D CB -0.139 40.635 40.800 -0.044 0.000 0.954 80 D HN 0.648 nan 8.370 nan 0.000 0.455 81 E N 0.297 120.439 120.200 -0.097 0.000 2.072 81 E HA -0.122 4.226 4.350 -0.002 0.000 0.191 81 E C 2.045 178.495 176.600 -0.250 0.000 0.985 81 E CA 0.715 56.981 56.400 -0.222 0.000 0.801 81 E CB 0.168 29.633 29.700 -0.391 0.000 0.750 81 E HN -0.011 nan 8.360 nan 0.000 0.452 82 V N 1.257 121.075 119.914 -0.160 0.000 2.343 82 V HA -0.245 3.874 4.120 -0.002 0.000 0.247 82 V C 2.427 178.517 176.094 -0.006 0.000 1.051 82 V CA 2.006 64.245 62.300 -0.102 0.000 1.036 82 V CB -0.575 31.290 31.823 0.068 0.000 0.654 82 V HN 0.273 nan 8.190 nan 0.000 0.451 83 R N 0.459 120.990 120.500 0.052 0.000 2.139 83 R HA -0.185 4.154 4.340 -0.002 0.000 0.243 83 R C 2.442 178.751 176.300 0.015 0.000 1.145 83 R CA 1.957 58.091 56.100 0.058 0.000 0.976 83 R CB -0.770 29.572 30.300 0.069 0.000 0.866 83 R HN 0.782 nan 8.270 nan 0.000 0.449 84 T N -1.565 112.973 114.554 -0.027 0.000 2.915 84 T HA -0.084 4.264 4.350 -0.002 0.000 0.269 84 T C 1.613 176.293 174.700 -0.033 0.000 1.071 84 T CA 0.803 62.881 62.100 -0.036 0.000 1.132 84 T CB 0.129 68.959 68.868 -0.064 0.000 0.878 84 T HN 0.062 nan 8.240 nan 0.000 0.479 85 Q N 0.841 120.614 119.800 -0.045 0.000 2.247 85 Q HA 0.407 4.745 4.340 -0.002 0.000 0.211 85 Q C -0.096 175.912 176.000 0.012 0.000 0.861 85 Q CA 0.136 55.919 55.803 -0.033 0.000 0.949 85 Q CB 0.510 29.200 28.738 -0.081 0.000 1.115 85 Q HN 0.637 nan 8.270 nan 0.000 0.507 86 N N 0.300 119.020 118.700 0.034 0.000 2.396 86 N HA 0.220 4.959 4.740 -0.002 0.000 0.275 86 N C -1.099 174.462 175.510 0.084 0.000 1.218 86 N CA -0.606 52.492 53.050 0.079 0.000 0.812 86 N CB 2.280 40.837 38.487 0.117 0.000 1.592 86 N HN -0.059 nan 8.380 nan 0.000 0.480 87 R N 1.854 122.409 120.500 0.092 0.000 2.347 87 R HA 0.410 4.749 4.340 -0.002 0.000 0.304 87 R C -0.295 176.077 176.300 0.119 0.000 1.072 87 R CA -0.143 56.011 56.100 0.090 0.000 0.980 87 R CB 0.121 30.466 30.300 0.074 0.000 0.986 87 R HN 0.652 nan 8.270 nan 0.000 0.448 88 I N 0.417 121.062 120.570 0.125 0.000 2.785 88 I HA 0.527 4.695 4.170 -0.002 0.000 0.302 88 I C -1.453 174.740 176.117 0.126 0.000 1.069 88 I CA -1.160 60.232 61.300 0.153 0.000 1.045 88 I CB 2.386 40.513 38.000 0.212 0.000 1.236 88 I HN 0.503 nan 8.210 nan 0.000 0.429 89 Q N 4.529 124.400 119.800 0.118 0.000 2.285 89 Q HA 0.632 4.971 4.340 -0.002 0.000 0.269 89 Q C -1.916 174.137 176.000 0.087 0.000 1.030 89 Q CA -0.364 55.491 55.803 0.087 0.000 0.788 89 Q CB 2.007 30.776 28.738 0.052 0.000 1.266 89 Q HN 0.777 nan 8.270 nan 0.000 0.438 90 I N 3.154 123.775 120.570 0.085 0.000 2.354 90 I HA 0.519 4.687 4.170 -0.002 0.000 0.292 90 I C -0.538 175.574 176.117 -0.009 0.000 0.989 90 I CA -0.638 60.697 61.300 0.058 0.000 1.188 90 I CB 2.087 40.143 38.000 0.094 0.000 1.342 90 I HN 0.523 nan 8.210 nan 0.000 0.457 91 T N 5.550 120.075 114.554 -0.049 0.000 2.886 91 T HA 0.530 4.878 4.350 -0.002 0.000 0.292 91 T C -0.833 173.786 174.700 -0.136 0.000 1.012 91 T CA -0.797 61.253 62.100 -0.082 0.000 0.982 91 T CB 1.932 70.751 68.868 -0.083 0.000 1.018 91 T HN 0.759 nan 8.240 nan 0.000 0.451 92 E N 1.157 121.256 120.200 -0.169 0.000 2.407 92 E HA 0.781 5.130 4.350 -0.002 0.000 0.279 92 E C -0.714 175.645 176.600 -0.402 0.000 1.012 92 E CA -1.444 54.781 56.400 -0.291 0.000 0.800 92 E CB 1.947 31.532 29.700 -0.191 0.000 1.276 92 E HN 0.869 nan 8.360 nan 0.000 0.452 93 G N 0.712 109.020 108.800 -0.821 0.000 2.349 93 G HA2 0.283 4.242 3.960 -0.002 0.000 0.294 93 G HA3 0.283 4.242 3.960 -0.002 0.000 0.294 93 G C -1.567 172.828 174.900 -0.843 0.000 1.380 93 G CA -1.123 43.555 45.100 -0.704 0.000 0.811 93 G HN 0.375 nan 8.290 nan 0.000 0.519 94 K N 0.121 120.334 120.400 -0.311 0.000 2.237 94 K HA 0.336 4.654 4.320 -0.002 0.000 0.270 94 K C 0.539 177.046 176.600 -0.156 0.000 1.015 94 K CA -0.439 55.783 56.287 -0.107 0.000 0.949 94 K CB 1.252 33.780 32.500 0.046 0.000 0.976 94 K HN 0.471 nan 8.250 nan 0.000 0.472 95 R N 3.000 123.430 120.500 -0.116 0.000 2.370 95 R HA 0.007 4.345 4.340 -0.002 0.000 0.309 95 R C 0.749 177.004 176.300 -0.074 0.000 1.059 95 R CA 0.058 56.083 56.100 -0.125 0.000 0.981 95 R CB 0.221 30.474 30.300 -0.079 0.000 0.972 95 R HN 0.643 nan 8.270 nan 0.000 0.437 96 L N 5.127 126.278 121.223 -0.120 0.000 2.162 96 L HA 0.144 4.482 4.340 -0.002 0.000 0.205 96 L C 0.258 177.194 176.870 0.111 0.000 1.086 96 L CA 0.563 55.392 54.840 -0.018 0.000 0.778 96 L CB -0.144 41.900 42.059 -0.024 0.000 0.928 96 L HN 0.575 nan 8.230 nan 0.000 0.446 97 F N -2.114 117.831 119.950 -0.008 0.000 2.713 97 F HA 0.610 5.135 4.527 -0.003 0.000 0.311 97 F C -0.804 174.997 175.800 0.002 0.000 1.141 97 F CA -1.610 56.390 58.000 -0.001 0.000 0.939 97 F CB 1.275 40.273 39.000 -0.003 0.000 1.325 97 F HN -0.292 nan 8.300 nan 0.000 0.453 98 R N 2.225 122.916 120.500 0.318 0.000 2.575 98 R HA 0.821 5.159 4.340 -0.002 0.000 0.293 98 R C -2.380 174.086 176.300 0.276 0.000 0.983 98 R CA -0.770 55.479 56.100 0.248 0.000 0.887 98 R CB 2.292 32.658 30.300 0.111 0.000 1.184 98 R HN 0.766 nan 8.270 nan 0.000 0.445 99 V N 4.682 124.757 119.914 0.269 0.000 2.495 99 V HA 0.410 4.528 4.120 -0.002 0.000 0.298 99 V C -0.604 175.541 176.094 0.085 0.000 1.031 99 V CA -0.549 61.829 62.300 0.130 0.000 0.871 99 V CB 1.701 33.569 31.823 0.076 0.000 0.988 99 V HN 0.981 nan 8.190 nan 0.000 0.432 100 D N 0.000 120.428 120.400 0.046 0.000 6.856 100 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 100 D CA 0.000 54.018 54.000 0.030 0.000 0.868 100 D CB 0.000 40.814 40.800 0.024 0.000 0.688 100 D HN 0.000 nan 8.370 nan 0.000 0.683