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 2iec_1_A DATA FIRST_RESID 11 DATA SEQUENCE LSDRERAIFE AGITLGAIYH QFCGTPVSPG TAEEVAKCIE RAALLQPCVI DATA SEQUENCE DARVEVDVSS EDTDNYGGYT EVSGRNLRVT IVTRCGEWEA VGKLEFIEEL DATA SEQUENCE NYPLMWVEEI RRV 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 11 L HA 0.000 nan 4.340 nan 0.000 0.249 11 L C 0.000 176.842 176.870 -0.046 0.000 1.165 11 L CA 0.000 54.785 54.840 -0.092 0.000 0.813 11 L CB 0.000 41.983 42.059 -0.127 0.000 0.961 12 S N 0.514 116.185 115.700 -0.049 0.000 2.580 12 S HA 0.180 4.650 4.470 0.000 0.000 0.266 12 S C 0.755 175.351 174.600 -0.008 0.000 1.354 12 S CA -0.136 58.050 58.200 -0.025 0.000 1.008 12 S CB 0.640 63.811 63.200 -0.048 0.000 0.898 12 S HN 0.614 nan 8.310 nan 0.000 0.555 13 D N 0.916 121.345 120.400 0.049 0.000 2.133 13 D HA -0.162 4.479 4.640 0.000 0.000 0.195 13 D C 1.960 178.301 176.300 0.069 0.000 0.997 13 D CA 1.554 55.617 54.000 0.105 0.000 0.840 13 D CB -0.329 40.594 40.800 0.206 0.000 0.947 13 D HN 0.687 nan 8.370 nan 0.000 0.452 14 R N 0.690 121.117 120.500 -0.121 0.000 2.081 14 R HA -0.124 4.216 4.340 0.000 0.000 0.235 14 R C 2.022 178.210 176.300 -0.186 0.000 1.131 14 R CA 1.305 57.182 56.100 -0.372 0.000 0.960 14 R CB 0.052 29.699 30.300 -1.087 0.000 0.856 14 R HN 0.208 nan 8.270 nan 0.000 0.436 15 E N -0.393 119.716 120.200 -0.152 0.000 2.106 15 E HA -0.192 4.158 4.350 0.000 0.000 0.192 15 E C 2.112 178.717 176.600 0.008 0.000 0.984 15 E CA 0.839 57.188 56.400 -0.085 0.000 0.806 15 E CB -0.041 29.596 29.700 -0.105 0.000 0.750 15 E HN 0.247 nan 8.360 nan 0.000 0.458 16 R N 0.587 121.104 120.500 0.030 0.000 2.092 16 R HA -0.107 4.233 4.340 0.000 0.000 0.231 16 R C 2.246 178.631 176.300 0.141 0.000 1.119 16 R CA 1.125 57.293 56.100 0.114 0.000 0.970 16 R CB -0.144 30.212 30.300 0.095 0.000 0.864 16 R HN 0.134 nan 8.270 nan 0.000 0.440 17 A N 0.952 123.832 122.820 0.100 0.000 1.908 17 A HA -0.180 4.140 4.320 0.000 0.000 0.218 17 A C 2.080 179.715 177.584 0.085 0.000 1.181 17 A CA 1.523 53.619 52.037 0.099 0.000 0.627 17 A CB -0.477 18.597 19.000 0.124 0.000 0.818 17 A HN 0.327 nan 8.150 nan 0.000 0.445 18 I N -2.214 118.402 120.570 0.077 0.000 2.163 18 I HA -0.188 3.982 4.170 0.000 0.000 0.240 18 I C 2.294 178.490 176.117 0.133 0.000 1.081 18 I CA 1.397 62.744 61.300 0.079 0.000 1.353 18 I CB -0.394 37.637 38.000 0.051 0.000 1.054 18 I HN 0.385 nan 8.210 nan 0.000 0.407 19 F N 2.052 121.998 119.950 -0.006 0.000 2.091 19 F HA -0.257 4.270 4.527 0.000 0.000 0.299 19 F C 2.548 178.353 175.800 0.007 0.000 1.103 19 F CA 1.777 59.777 58.000 0.000 0.000 1.228 19 F CB -0.339 38.660 39.000 -0.003 0.000 0.984 19 F HN 0.056 nan 8.300 nan 0.000 0.477 20 E N 0.280 120.492 120.200 0.020 0.000 2.150 20 E HA -0.139 4.211 4.350 0.000 0.000 0.193 20 E C 2.389 178.942 176.600 -0.079 0.000 0.985 20 E CA 1.047 57.395 56.400 -0.086 0.000 0.814 20 E CB -0.825 28.881 29.700 0.010 0.000 0.752 20 E HN 0.483 nan 8.360 nan 0.000 0.466 21 A N 1.127 123.930 122.820 -0.029 0.000 1.898 21 A HA -0.033 4.287 4.320 0.000 0.000 0.216 21 A C 2.482 180.035 177.584 -0.052 0.000 1.181 21 A CA 1.768 53.785 52.037 -0.032 0.000 0.620 21 A CB -0.969 18.023 19.000 -0.014 0.000 0.819 21 A HN 0.329 nan 8.150 nan 0.000 0.442 22 G N 0.089 108.854 108.800 -0.058 0.000 2.404 22 G HA2 -0.164 3.796 3.960 0.000 0.000 0.215 22 G HA3 -0.164 3.796 3.960 0.000 0.000 0.215 22 G C 1.533 176.367 174.900 -0.110 0.000 1.174 22 G CA 1.057 46.121 45.100 -0.060 0.000 0.780 22 G HN 0.456 nan 8.290 nan 0.000 0.537 23 I N 0.978 121.412 120.570 -0.227 0.000 2.118 23 I HA -0.227 3.943 4.170 0.000 0.000 0.241 23 I C 3.012 179.070 176.117 -0.098 0.000 1.070 23 I CA 1.720 62.883 61.300 -0.229 0.000 1.327 23 I CB -0.633 37.151 38.000 -0.361 0.000 1.034 23 I HN 0.118 nan 8.210 nan 0.000 0.405 24 T N 1.382 115.892 114.554 -0.072 0.000 2.746 24 T HA -0.133 4.217 4.350 0.000 0.000 0.267 24 T C 1.943 176.656 174.700 0.023 0.000 1.039 24 T CA 1.274 63.365 62.100 -0.015 0.000 1.142 24 T CB -0.373 68.486 68.868 -0.015 0.000 0.866 24 T HN 0.231 nan 8.240 nan 0.000 0.444 25 L N 0.684 121.911 121.223 0.007 0.000 2.017 25 L HA -0.026 4.314 4.340 0.000 0.000 0.208 25 L C 3.073 180.001 176.870 0.097 0.000 1.073 25 L CA 1.513 56.375 54.840 0.037 0.000 0.745 25 L CB -1.101 40.955 42.059 -0.005 0.000 0.894 25 L HN 0.358 nan 8.230 nan 0.000 0.432 26 G N -0.542 108.301 108.800 0.071 0.000 2.418 26 G HA2 -0.235 3.725 3.960 0.000 0.000 0.217 26 G HA3 -0.235 3.725 3.960 0.000 0.000 0.217 26 G C 1.757 176.786 174.900 0.214 0.000 1.158 26 G CA 0.853 46.038 45.100 0.141 0.000 0.771 26 G HN 0.472 nan 8.290 nan 0.000 0.545 27 A N 0.759 123.650 122.820 0.117 0.000 1.873 27 A HA 0.080 4.400 4.320 0.000 0.000 0.215 27 A C 2.339 180.010 177.584 0.144 0.000 1.186 27 A CA 1.321 53.416 52.037 0.097 0.000 0.616 27 A CB -0.294 18.728 19.000 0.037 0.000 0.823 27 A HN 0.250 nan 8.150 nan 0.000 0.442 28 I N -1.486 119.199 120.570 0.193 0.000 2.226 28 I HA -0.207 3.963 4.170 0.000 0.000 0.245 28 I C 2.329 178.641 176.117 0.324 0.000 1.100 28 I CA 1.255 62.744 61.300 0.316 0.000 1.374 28 I CB -1.518 36.622 38.000 0.233 0.000 1.057 28 I HN 0.559 nan 8.210 nan 0.000 0.413 29 Y N 1.108 121.477 120.300 0.115 0.000 2.181 29 Y HA -0.251 4.300 4.550 0.000 0.000 0.288 29 Y C 2.805 178.663 175.900 -0.070 0.000 1.146 29 Y CA 1.955 60.060 58.100 0.009 0.000 1.164 29 Y CB -0.144 38.279 38.460 -0.063 0.000 0.982 29 Y HN 0.259 nan 8.280 nan 0.000 0.515 30 H N -1.773 117.423 119.070 0.210 0.000 2.547 30 H HA -0.014 4.543 4.556 0.000 0.000 0.272 30 H C 1.829 177.139 175.328 -0.029 0.000 0.971 30 H CA 0.962 57.075 56.048 0.107 0.000 1.245 30 H CB 0.306 30.146 29.762 0.130 0.000 1.440 30 H HN 0.340 nan 8.280 nan 0.000 0.540 31 Q N 0.556 120.358 119.800 0.004 0.000 2.079 31 Q HA -0.078 4.262 4.340 0.000 0.000 0.200 31 Q C 1.288 177.040 176.000 -0.413 0.000 0.974 31 Q CA 1.538 57.172 55.803 -0.282 0.000 0.840 31 Q CB -0.143 28.278 28.738 -0.528 0.000 0.898 31 Q HN 0.254 nan 8.270 nan 0.000 0.430 32 F N -1.155 118.764 119.950 -0.051 0.000 2.714 32 F HA 0.234 4.761 4.527 0.000 0.000 0.294 32 F C 0.795 176.511 175.800 -0.141 0.000 1.120 32 F CA -0.564 57.385 58.000 -0.085 0.000 1.398 32 F CB -0.033 38.920 39.000 -0.078 0.000 1.120 32 F HN -0.112 nan 8.300 nan 0.000 0.589 33 C N 1.191 120.436 119.300 -0.090 0.000 2.657 33 C HA 0.401 4.861 4.460 0.000 0.000 0.420 33 C C 1.738 176.675 174.990 -0.088 0.000 1.323 33 C CA 0.918 59.818 59.018 -0.197 0.000 1.894 33 C CB -0.261 27.190 27.740 -0.482 0.000 2.681 33 C HN 0.915 nan 8.230 nan 0.000 0.613 34 G N 2.948 111.715 108.800 -0.055 0.000 2.213 34 G HA2 -0.204 3.756 3.960 0.000 0.000 0.236 34 G HA3 -0.204 3.756 3.960 0.000 0.000 0.236 34 G C 0.137 175.051 174.900 0.024 0.000 0.991 34 G CA 0.252 45.348 45.100 -0.006 0.000 0.629 34 G HN 0.754 nan 8.290 nan 0.000 0.517 35 T N 4.093 118.666 114.554 0.031 0.000 2.817 35 T HA 0.450 4.800 4.350 0.000 0.000 0.295 35 T C -2.083 172.641 174.700 0.039 0.000 0.958 35 T CA -0.140 61.987 62.100 0.045 0.000 1.157 35 T CB 1.397 70.325 68.868 0.100 0.000 0.898 35 T HN 0.173 nan 8.240 nan 0.000 0.536 36 P HA 0.338 nan 4.420 nan 0.000 0.268 36 P C -0.759 176.539 177.300 -0.004 0.000 1.204 36 P CA -0.245 62.856 63.100 0.001 0.000 0.768 36 P CB 0.646 32.168 31.700 -0.297 0.000 0.842 37 V N 2.147 122.103 119.914 0.071 0.000 3.048 37 V HA 0.654 4.774 4.120 0.000 0.000 0.303 37 V C -0.998 175.138 176.094 0.070 0.000 1.214 37 V CA -0.292 62.029 62.300 0.036 0.000 0.984 37 V CB 2.476 34.307 31.823 0.014 0.000 1.054 37 V HN 0.761 nan 8.190 nan 0.000 0.430 38 S N 4.210 119.931 115.700 0.035 0.000 2.661 38 S HA 0.710 5.180 4.470 0.000 0.000 0.285 38 S C -2.489 172.118 174.600 0.011 0.000 1.138 38 S CA -1.203 57.020 58.200 0.038 0.000 0.855 38 S CB 1.928 65.153 63.200 0.041 0.000 1.136 38 S HN 0.464 nan 8.310 nan 0.000 0.484 39 P HA -0.000 nan 4.420 nan 0.000 0.218 39 P C 0.960 178.256 177.300 -0.007 0.000 1.152 39 P CA 2.056 65.155 63.100 -0.002 0.000 0.857 39 P CB -0.197 31.502 31.700 -0.002 0.000 0.787 40 G N -2.422 106.374 108.800 -0.006 0.000 3.993 40 G HA2 0.065 4.025 3.960 0.000 0.000 0.294 40 G HA3 0.065 4.025 3.960 0.000 0.000 0.294 40 G C 1.010 175.901 174.900 -0.015 0.000 1.043 40 G CA 0.492 45.585 45.100 -0.011 0.000 0.839 40 G HN 0.224 nan 8.290 nan 0.000 0.516 41 T N -1.769 112.775 114.554 -0.016 0.000 2.751 41 T HA -0.204 4.146 4.350 0.000 0.000 0.268 41 T C 2.303 176.986 174.700 -0.028 0.000 1.045 41 T CA 2.279 64.365 62.100 -0.022 0.000 1.142 41 T CB -0.122 68.730 68.868 -0.025 0.000 0.851 41 T HN 0.375 nan 8.240 nan 0.000 0.474 42 A N 0.869 123.673 122.820 -0.027 0.000 1.997 42 A HA 0.247 4.567 4.320 0.000 0.000 0.212 42 A C 2.258 179.816 177.584 -0.043 0.000 1.178 42 A CA 0.797 52.816 52.037 -0.031 0.000 0.698 42 A CB -0.190 18.795 19.000 -0.024 0.000 0.842 42 A HN 0.615 nan 8.150 nan 0.000 0.458 43 E N 0.155 120.333 120.200 -0.037 0.000 2.107 43 E HA -0.161 4.189 4.350 0.000 0.000 0.191 43 E C 1.820 178.390 176.600 -0.049 0.000 0.982 43 E CA 1.226 57.602 56.400 -0.041 0.000 0.809 43 E CB -0.107 29.575 29.700 -0.031 0.000 0.756 43 E HN 0.707 nan 8.360 nan 0.000 0.459 44 E N 0.348 120.522 120.200 -0.043 0.000 2.153 44 E HA -0.151 4.199 4.350 0.000 0.000 0.194 44 E C 2.105 178.666 176.600 -0.065 0.000 0.988 44 E CA 0.901 57.273 56.400 -0.046 0.000 0.811 44 E CB 0.068 29.748 29.700 -0.034 0.000 0.746 44 E HN 0.035 nan 8.360 nan 0.000 0.466 45 V N 1.294 121.164 119.914 -0.072 0.000 2.307 45 V HA -0.282 3.838 4.120 0.000 0.000 0.245 45 V C 2.326 178.316 176.094 -0.173 0.000 1.045 45 V CA 1.811 64.046 62.300 -0.108 0.000 1.024 45 V CB -0.781 30.988 31.823 -0.090 0.000 0.651 45 V HN 0.355 nan 8.190 nan 0.000 0.449 46 A N -0.062 122.674 122.820 -0.140 0.000 1.892 46 A HA -0.319 4.001 4.320 0.000 0.000 0.218 46 A C 2.265 179.758 177.584 -0.153 0.000 1.188 46 A CA 2.451 54.398 52.037 -0.151 0.000 0.631 46 A CB -0.529 18.412 19.000 -0.098 0.000 0.822 46 A HN 0.562 nan 8.150 nan 0.000 0.447 47 K N -1.060 119.274 120.400 -0.110 0.000 2.057 47 K HA -0.127 4.193 4.320 0.000 0.000 0.207 47 K C 2.064 178.603 176.600 -0.102 0.000 1.049 47 K CA 1.361 57.595 56.287 -0.090 0.000 0.931 47 K CB -0.528 31.936 32.500 -0.060 0.000 0.714 47 K HN 0.563 nan 8.250 nan 0.000 0.440 48 C N 0.915 120.145 119.300 -0.116 0.000 2.413 48 C HA -0.130 4.330 4.460 0.000 0.000 0.276 48 C C 2.472 177.347 174.990 -0.193 0.000 1.236 48 C CA 0.643 59.598 59.018 -0.106 0.000 1.735 48 C CB -0.757 26.943 27.740 -0.068 0.000 2.031 48 C HN 0.422 nan 8.230 nan 0.000 0.474 49 I N 0.687 121.002 120.570 -0.424 0.000 2.163 49 I HA -0.245 3.925 4.170 0.000 0.000 0.243 49 I C 2.533 178.514 176.117 -0.226 0.000 1.085 49 I CA 1.717 62.650 61.300 -0.612 0.000 1.347 49 I CB -0.794 36.735 38.000 -0.785 0.000 1.044 49 I HN 0.494 nan 8.210 nan 0.000 0.408 50 E N 0.713 120.819 120.200 -0.158 0.000 2.049 50 E HA -0.284 4.066 4.350 0.000 0.000 0.198 50 E C 2.352 178.928 176.600 -0.041 0.000 1.007 50 E CA 1.454 57.806 56.400 -0.080 0.000 0.809 50 E CB -0.196 29.464 29.700 -0.067 0.000 0.749 50 E HN 0.361 nan 8.360 nan 0.000 0.450 51 R N 0.361 120.840 120.500 -0.036 0.000 2.096 51 R HA -0.084 4.256 4.340 0.000 0.000 0.235 51 R C 2.203 178.519 176.300 0.026 0.000 1.127 51 R CA 1.318 57.416 56.100 -0.005 0.000 0.968 51 R CB -0.329 29.969 30.300 -0.003 0.000 0.861 51 R HN 0.179 nan 8.270 nan 0.000 0.440 52 A N 0.225 123.079 122.820 0.057 0.000 1.930 52 A HA -0.024 4.296 4.320 0.000 0.000 0.217 52 A C 2.240 179.880 177.584 0.093 0.000 1.175 52 A CA 1.492 53.601 52.037 0.119 0.000 0.627 52 A CB -0.669 18.500 19.000 0.282 0.000 0.815 52 A HN 0.382 nan 8.150 nan 0.000 0.443 53 A N -0.358 122.501 122.820 0.065 0.000 1.969 53 A HA 0.045 4.365 4.320 0.000 0.000 0.218 53 A C 1.980 179.579 177.584 0.025 0.000 1.169 53 A CA 1.249 53.314 52.037 0.046 0.000 0.635 53 A CB -0.504 18.508 19.000 0.021 0.000 0.810 53 A HN 0.458 nan 8.150 nan 0.000 0.445 54 L N -0.643 120.590 121.223 0.018 0.000 2.465 54 L HA -0.006 4.334 4.340 0.000 0.000 0.224 54 L C 1.904 178.783 176.870 0.015 0.000 1.145 54 L CA 0.291 55.138 54.840 0.011 0.000 0.834 54 L CB -0.201 41.860 42.059 0.005 0.000 0.944 54 L HN 0.360 nan 8.230 nan 0.000 0.451 55 L N -1.349 119.888 121.223 0.022 0.000 2.446 55 L HA 0.016 4.356 4.340 0.000 0.000 0.219 55 L C 1.130 178.011 176.870 0.018 0.000 1.116 55 L CA 0.080 54.932 54.840 0.021 0.000 0.844 55 L CB -0.152 41.922 42.059 0.025 0.000 0.970 55 L HN 0.265 nan 8.230 nan 0.000 0.457 56 Q N 1.012 120.823 119.800 0.018 0.000 2.373 56 Q HA 0.183 4.523 4.340 0.000 0.000 0.255 56 Q C -2.081 173.926 176.000 0.011 0.000 0.980 56 Q CA -1.790 54.019 55.803 0.010 0.000 0.882 56 Q CB 0.232 28.973 28.738 0.005 0.000 1.249 56 Q HN -0.052 nan 8.270 nan 0.000 0.438 57 P HA -0.067 nan 4.420 nan 0.000 0.261 57 P C -0.281 177.033 177.300 0.024 0.000 1.183 57 P CA 0.303 63.415 63.100 0.021 0.000 0.761 57 P CB 0.323 32.041 31.700 0.029 0.000 0.785 58 C N 0.834 120.151 119.300 0.029 0.000 5.630 58 C HA -0.143 4.317 4.460 0.000 0.000 0.238 58 C C 0.894 175.899 174.990 0.026 0.000 1.548 58 C CA -0.159 58.880 59.018 0.035 0.000 1.383 58 C CB -2.491 25.279 27.740 0.048 0.000 2.325 58 C HN 0.423 nan 8.230 nan 0.000 0.594 59 V N 2.775 122.699 119.914 0.017 0.000 2.521 59 V HA 0.282 4.402 4.120 0.000 0.000 0.286 59 V C 1.120 177.220 176.094 0.010 0.000 1.034 59 V CA 1.534 63.841 62.300 0.010 0.000 1.045 59 V CB 0.807 32.633 31.823 0.006 0.000 0.974 59 V HN 0.583 nan 8.190 nan 0.000 0.480 60 I N -0.287 120.288 120.570 0.008 0.000 4.456 60 I HA 0.570 4.740 4.170 0.000 0.000 0.329 60 I C 0.145 176.262 176.117 -0.000 0.000 1.313 60 I CA 0.158 61.462 61.300 0.006 0.000 1.205 60 I CB 0.955 38.960 38.000 0.009 0.000 1.179 60 I HN 0.506 nan 8.210 nan 0.000 0.419 61 D N 1.631 122.029 120.400 -0.004 0.000 2.934 61 D HA 0.761 5.401 4.640 0.000 0.000 0.230 61 D C -1.319 174.971 176.300 -0.018 0.000 1.204 61 D CA -0.170 53.824 54.000 -0.011 0.000 0.873 61 D CB 2.691 43.485 40.800 -0.011 0.000 1.645 61 D HN 0.346 nan 8.370 nan 0.000 0.502 62 A N 3.203 126.010 122.820 -0.022 0.000 2.398 62 A HA 0.843 5.163 4.320 0.000 0.000 0.301 62 A C -1.048 176.514 177.584 -0.037 0.000 1.041 62 A CA -0.856 51.163 52.037 -0.031 0.000 0.711 62 A CB 1.457 20.440 19.000 -0.029 0.000 1.240 62 A HN 0.388 nan 8.150 nan 0.000 0.420 63 R N 1.593 122.067 120.500 -0.043 0.000 2.532 63 R HA 0.629 4.969 4.340 0.000 0.000 0.297 63 R C -1.660 174.609 176.300 -0.051 0.000 0.984 63 R CA -0.583 55.491 56.100 -0.043 0.000 0.884 63 R CB 1.768 32.047 30.300 -0.034 0.000 1.182 63 R HN 0.412 nan 8.270 nan 0.000 0.442 64 V N 2.589 122.468 119.914 -0.057 0.000 2.638 64 V HA 0.377 4.497 4.120 0.000 0.000 0.306 64 V C -0.297 175.762 176.094 -0.058 0.000 1.052 64 V CA -0.797 61.462 62.300 -0.068 0.000 0.885 64 V CB 2.470 34.229 31.823 -0.108 0.000 0.999 64 V HN 0.652 nan 8.190 nan 0.000 0.424 65 E N 3.042 123.216 120.200 -0.044 0.000 2.210 65 E HA 0.602 4.952 4.350 0.000 0.000 0.266 65 E C -1.476 175.102 176.600 -0.037 0.000 0.883 65 E CA -0.701 55.678 56.400 -0.035 0.000 0.761 65 E CB 2.883 32.574 29.700 -0.015 0.000 1.156 65 E HN 0.402 nan 8.360 nan 0.000 0.412 66 V N 3.058 122.946 119.914 -0.045 0.000 2.313 66 V HA 0.112 4.232 4.120 0.000 0.000 0.278 66 V C -0.424 175.653 176.094 -0.029 0.000 1.017 66 V CA -0.620 61.654 62.300 -0.044 0.000 0.823 66 V CB 1.311 33.097 31.823 -0.062 0.000 1.010 66 V HN 0.636 nan 8.190 nan 0.000 0.443 67 D N 4.827 125.215 120.400 -0.021 0.000 2.485 67 D HA 0.359 4.999 4.640 0.000 0.000 0.221 67 D C -0.760 175.528 176.300 -0.019 0.000 1.112 67 D CA 0.081 54.072 54.000 -0.015 0.000 0.911 67 D CB 1.445 42.243 40.800 -0.003 0.000 1.019 67 D HN 0.286 nan 8.370 nan 0.000 0.516 68 V N 2.604 122.508 119.914 -0.017 0.000 2.540 68 V HA 0.485 4.605 4.120 0.000 0.000 0.302 68 V C 0.368 176.454 176.094 -0.013 0.000 1.035 68 V CA -0.774 61.517 62.300 -0.017 0.000 0.873 68 V CB 1.728 33.545 31.823 -0.010 0.000 0.992 68 V HN 0.568 nan 8.190 nan 0.000 0.428 69 S N 2.311 118.003 115.700 -0.014 0.000 2.638 69 S HA 0.435 4.905 4.470 0.000 0.000 0.302 69 S C 0.890 175.484 174.600 -0.011 0.000 1.096 69 S CA -0.233 57.960 58.200 -0.011 0.000 0.953 69 S CB 1.866 65.059 63.200 -0.012 0.000 1.107 69 S HN 0.474 nan 8.310 nan 0.000 0.503 70 S N 0.918 116.612 115.700 -0.009 0.000 2.419 70 S HA -0.115 4.355 4.470 0.000 0.000 0.235 70 S C 1.667 176.258 174.600 -0.015 0.000 1.019 70 S CA 1.452 59.647 58.200 -0.010 0.000 0.982 70 S CB -0.539 62.657 63.200 -0.008 0.000 0.789 70 S HN 0.777 nan 8.310 nan 0.000 0.490 71 E N 1.067 121.257 120.200 -0.016 0.000 2.110 71 E HA -0.159 4.191 4.350 0.000 0.000 0.193 71 E C 1.156 177.740 176.600 -0.028 0.000 0.988 71 E CA 1.019 57.407 56.400 -0.020 0.000 0.804 71 E CB -0.336 29.353 29.700 -0.018 0.000 0.745 71 E HN 0.487 nan 8.360 nan 0.000 0.458 72 D N 0.563 120.945 120.400 -0.030 0.000 2.310 72 D HA -0.086 4.555 4.640 0.000 0.000 0.212 72 D C 1.756 178.029 176.300 -0.047 0.000 0.965 72 D CA 1.454 55.430 54.000 -0.039 0.000 0.879 72 D CB -0.058 40.721 40.800 -0.036 0.000 0.921 72 D HN 0.298 nan 8.370 nan 0.000 0.510 73 T N -2.575 111.957 114.554 -0.037 0.000 3.085 73 T HA 0.025 4.375 4.350 0.000 0.000 0.264 73 T C 0.480 175.152 174.700 -0.047 0.000 1.019 73 T CA -0.525 61.549 62.100 -0.042 0.000 0.910 73 T CB 0.180 69.043 68.868 -0.008 0.000 1.059 73 T HN -0.262 nan 8.240 nan 0.000 0.542 74 D N 3.328 123.704 120.400 -0.040 0.000 2.600 74 D HA 0.222 4.862 4.640 0.000 0.000 0.226 74 D C -0.032 176.248 176.300 -0.033 0.000 1.119 74 D CA -0.211 53.770 54.000 -0.032 0.000 1.051 74 D CB -0.798 39.989 40.800 -0.023 0.000 1.106 74 D HN 0.765 nan 8.370 nan 0.000 0.491 75 N N -0.625 118.050 118.700 -0.042 0.000 3.020 75 N HA 0.066 4.806 4.740 0.000 0.000 0.248 75 N C 0.205 175.714 175.510 -0.002 0.000 1.480 75 N CA -0.926 52.109 53.050 -0.025 0.000 0.874 75 N CB 0.076 38.522 38.487 -0.067 0.000 1.433 75 N HN -0.109 nan 8.380 nan 0.000 0.530 76 Y N 0.207 120.462 120.300 -0.074 0.000 2.139 76 Y HA -0.079 4.471 4.550 0.000 0.000 0.282 76 Y C 1.992 177.868 175.900 -0.039 0.000 1.179 76 Y CA 2.686 60.757 58.100 -0.048 0.000 1.161 76 Y CB -0.598 37.839 38.460 -0.038 0.000 0.970 76 Y HN 0.760 nan 8.280 nan 0.000 0.511 77 G N -1.422 107.332 108.800 -0.077 0.000 2.464 77 G HA2 0.098 4.058 3.960 0.000 0.000 0.217 77 G HA3 0.098 4.058 3.960 0.000 0.000 0.217 77 G C 1.368 176.258 174.900 -0.017 0.000 1.138 77 G CA 0.460 45.506 45.100 -0.090 0.000 0.793 77 G HN 1.011 nan 8.290 nan 0.000 0.539 78 G N -1.176 107.566 108.800 -0.096 0.000 2.176 78 G HA2 -0.164 3.796 3.960 0.000 0.000 0.252 78 G HA3 -0.164 3.796 3.960 0.000 0.000 0.252 78 G C 0.066 175.021 174.900 0.092 0.000 1.024 78 G CA 0.866 45.958 45.100 -0.015 0.000 0.755 78 G HN 1.510 nan 8.290 nan 0.000 0.507 79 Y N -3.121 117.164 120.300 -0.025 0.000 2.655 79 Y HA 0.867 5.417 4.550 0.000 0.000 0.336 79 Y C -0.059 175.832 175.900 -0.016 0.000 1.154 79 Y CA -0.736 57.351 58.100 -0.021 0.000 1.055 79 Y CB 0.786 39.234 38.460 -0.020 0.000 1.295 79 Y HN 0.361 nan 8.280 nan 0.000 0.465 80 T N -0.453 114.186 114.554 0.141 0.000 2.676 80 T HA 0.612 4.962 4.350 0.000 0.000 0.269 80 T C -1.566 173.242 174.700 0.179 0.000 0.952 80 T CA -0.687 61.440 62.100 0.045 0.000 1.040 80 T CB 1.426 70.287 68.868 -0.011 0.000 1.352 80 T HN 0.776 nan 8.240 nan 0.000 0.554 81 E N 0.313 120.558 120.200 0.075 0.000 2.317 81 E HA 0.525 4.875 4.350 0.000 0.000 0.270 81 E C -1.152 175.449 176.600 0.002 0.000 0.885 81 E CA -0.852 55.589 56.400 0.069 0.000 0.760 81 E CB 2.316 32.050 29.700 0.057 0.000 1.227 81 E HN 0.343 nan 8.360 nan 0.000 0.434 82 V N 2.517 122.425 119.914 -0.011 0.000 2.694 82 V HA 0.136 4.256 4.120 0.000 0.000 0.306 82 V C 0.224 176.253 176.094 -0.107 0.000 1.054 82 V CA 0.640 62.907 62.300 -0.055 0.000 1.161 82 V CB 0.332 32.127 31.823 -0.047 0.000 0.916 82 V HN 0.815 nan 8.190 nan 0.000 0.490 83 S N 2.502 118.121 115.700 -0.135 0.000 2.656 83 S HA 0.579 5.049 4.470 0.000 0.000 0.273 83 S C 0.966 175.474 174.600 -0.153 0.000 1.168 83 S CA -0.183 57.910 58.200 -0.179 0.000 0.817 83 S CB 1.329 64.461 63.200 -0.114 0.000 1.146 83 S HN 0.953 nan 8.310 nan 0.000 0.475 84 G N 0.721 109.465 108.800 -0.092 0.000 2.550 84 G HA2 -0.230 3.730 3.960 0.000 0.000 0.222 84 G HA3 -0.230 3.730 3.960 0.000 0.000 0.222 84 G C 1.257 176.228 174.900 0.118 0.000 1.113 84 G CA 0.943 46.152 45.100 0.181 0.000 0.748 84 G HN 0.763 nan 8.290 nan 0.000 0.585 85 R N 0.243 120.686 120.500 -0.096 0.000 2.161 85 R HA -0.002 4.338 4.340 0.000 0.000 0.213 85 R C 1.846 178.070 176.300 -0.127 0.000 1.055 85 R CA 1.245 57.165 56.100 -0.299 0.000 0.996 85 R CB -0.032 29.963 30.300 -0.509 0.000 0.901 85 R HN 0.599 nan 8.270 nan 0.000 0.456 86 N N -0.388 118.268 118.700 -0.073 0.000 2.205 86 N HA 0.015 4.755 4.740 0.000 0.000 0.201 86 N C -0.316 175.186 175.510 -0.012 0.000 1.128 86 N CA -0.142 52.883 53.050 -0.042 0.000 0.867 86 N CB 0.369 38.824 38.487 -0.053 0.000 0.996 86 N HN -0.015 nan 8.380 nan 0.000 0.503 87 L N 0.879 122.107 121.223 0.007 0.000 2.287 87 L HA 0.518 4.858 4.340 0.000 0.000 0.287 87 L C -0.758 176.144 176.870 0.053 0.000 1.022 87 L CA -0.497 54.347 54.840 0.007 0.000 0.814 87 L CB 0.918 42.962 42.059 -0.024 0.000 1.217 87 L HN 0.038 nan 8.230 nan 0.000 0.420 88 R N 3.814 124.331 120.500 0.029 0.000 2.534 88 R HA 0.840 5.180 4.340 0.000 0.000 0.301 88 R C -1.597 174.699 176.300 -0.006 0.000 0.961 88 R CA -0.795 55.326 56.100 0.035 0.000 0.871 88 R CB 2.306 32.631 30.300 0.042 0.000 1.170 88 R HN 0.479 nan 8.270 nan 0.000 0.446 89 V N 1.720 121.618 119.914 -0.027 0.000 2.760 89 V HA 0.423 4.543 4.120 0.000 0.000 0.309 89 V C -0.576 175.453 176.094 -0.108 0.000 1.077 89 V CA -0.789 61.478 62.300 -0.056 0.000 0.910 89 V CB 2.476 34.275 31.823 -0.039 0.000 1.008 89 V HN 0.763 nan 8.190 nan 0.000 0.424 90 T N 5.792 120.287 114.554 -0.098 0.000 2.812 90 T HA 0.729 5.079 4.350 0.000 0.000 0.282 90 T C -0.412 174.235 174.700 -0.088 0.000 0.990 90 T CA -0.220 61.806 62.100 -0.123 0.000 0.960 90 T CB 1.147 69.958 68.868 -0.095 0.000 0.948 90 T HN 0.714 nan 8.240 nan 0.000 0.438 91 I N -0.018 120.495 120.570 -0.094 0.000 2.646 91 I HA 0.894 5.064 4.170 0.000 0.000 0.299 91 I C -1.159 174.928 176.117 -0.050 0.000 1.036 91 I CA -1.276 59.989 61.300 -0.059 0.000 1.074 91 I CB 1.936 39.908 38.000 -0.046 0.000 1.258 91 I HN 0.240 nan 8.210 nan 0.000 0.430 92 V N 3.597 123.495 119.914 -0.026 0.000 2.409 92 V HA 0.464 4.584 4.120 0.000 0.000 0.291 92 V C 0.291 176.388 176.094 0.005 0.000 1.020 92 V CA -0.308 61.987 62.300 -0.009 0.000 0.848 92 V CB 1.659 33.480 31.823 -0.003 0.000 0.990 92 V HN 0.948 nan 8.190 nan 0.000 0.430 93 T N 2.598 117.164 114.554 0.019 0.000 2.867 93 T HA 0.707 5.057 4.350 0.000 0.000 0.282 93 T C -0.390 174.344 174.700 0.057 0.000 1.000 93 T CA -0.825 61.296 62.100 0.035 0.000 1.042 93 T CB 1.773 70.664 68.868 0.039 0.000 0.973 93 T HN 0.668 nan 8.240 nan 0.000 0.465 94 R N 1.406 121.940 120.500 0.057 0.000 2.483 94 R HA 0.574 4.914 4.340 0.000 0.000 0.303 94 R C -1.734 174.613 176.300 0.079 0.000 0.987 94 R CA -0.694 55.449 56.100 0.072 0.000 0.881 94 R CB 0.845 31.172 30.300 0.046 0.000 1.177 94 R HN 0.850 nan 8.270 nan 0.000 0.451 95 C N 4.605 123.972 119.300 0.113 0.000 2.293 95 C HA 0.703 5.163 4.460 0.000 0.000 0.323 95 C C 1.239 176.307 174.990 0.129 0.000 1.240 95 C CA 0.252 59.335 59.018 0.109 0.000 1.497 95 C CB 0.145 27.953 27.740 0.113 0.000 2.171 95 C HN 1.167 nan 8.230 nan 0.000 0.465 96 G N 3.293 112.146 108.800 0.088 0.000 2.602 96 G HA2 -0.291 3.669 3.960 0.000 0.000 0.310 96 G HA3 -0.291 3.669 3.960 0.000 0.000 0.310 96 G C 0.767 175.697 174.900 0.049 0.000 1.183 96 G CA 0.844 45.989 45.100 0.076 0.000 0.979 96 G HN 0.719 nan 8.290 nan 0.000 0.545 97 E N 0.010 120.235 120.200 0.042 0.000 2.479 97 E HA 0.191 4.541 4.350 0.000 0.000 0.193 97 E C -0.135 176.295 176.600 -0.284 0.000 1.049 97 E CA -0.276 56.043 56.400 -0.135 0.000 0.870 97 E CB 0.238 29.805 29.700 -0.221 0.000 0.944 97 E HN 0.397 nan 8.360 nan 0.000 0.492 98 W N 0.614 121.922 121.300 0.013 0.000 2.689 98 W HA 0.357 5.017 4.660 0.000 0.000 0.340 98 W C -0.146 176.382 176.519 0.015 0.000 1.060 98 W CA -0.667 56.687 57.345 0.015 0.000 1.218 98 W CB 1.460 30.930 29.460 0.018 0.000 1.410 98 W HN -0.228 nan 8.180 nan 0.000 0.528 99 E N 1.244 121.634 120.200 0.317 0.000 2.266 99 E HA 0.743 5.093 4.350 0.000 0.000 0.268 99 E C -1.076 175.637 176.600 0.188 0.000 0.879 99 E CA -0.880 55.632 56.400 0.187 0.000 0.762 99 E CB 1.996 31.757 29.700 0.100 0.000 1.199 99 E HN 0.398 nan 8.360 nan 0.000 0.422 100 A N 2.131 125.021 122.820 0.116 0.000 2.371 100 A HA 0.579 4.899 4.320 0.000 0.000 0.311 100 A C -1.083 176.522 177.584 0.036 0.000 1.068 100 A CA -0.626 51.459 52.037 0.081 0.000 0.744 100 A CB 1.278 20.316 19.000 0.064 0.000 1.239 100 A HN 0.367 nan 8.150 nan 0.000 0.435 101 V N 2.190 122.113 119.914 0.016 0.000 2.350 101 V HA 0.604 4.724 4.120 0.000 0.000 0.276 101 V C 0.849 176.886 176.094 -0.095 0.000 1.028 101 V CA 0.068 62.349 62.300 -0.032 0.000 0.860 101 V CB 1.205 33.013 31.823 -0.025 0.000 0.990 101 V HN 1.091 nan 8.190 nan 0.000 0.453 102 G N 4.481 113.203 108.800 -0.130 0.000 2.379 102 G HA2 0.651 4.611 3.960 0.000 0.000 0.327 102 G HA3 0.651 4.611 3.960 0.000 0.000 0.327 102 G C -0.750 173.952 174.900 -0.330 0.000 1.145 102 G CA -0.595 44.384 45.100 -0.203 0.000 0.905 102 G HN 0.553 nan 8.290 nan 0.000 0.466 103 K N 1.448 121.488 120.400 -0.600 0.000 2.375 103 K HA 0.524 4.844 4.320 0.000 0.000 0.249 103 K C -1.483 174.713 176.600 -0.674 0.000 0.942 103 K CA -0.847 54.959 56.287 -0.802 0.000 0.806 103 K CB 2.915 34.537 32.500 -1.464 0.000 1.227 103 K HN 0.325 nan 8.250 nan 0.000 0.430 104 L N 1.961 122.965 121.223 -0.365 0.000 2.410 104 L HA 0.533 4.873 4.340 0.000 0.000 0.270 104 L C -1.458 175.437 176.870 0.042 0.000 0.983 104 L CA -0.230 54.558 54.840 -0.087 0.000 0.822 104 L CB 1.895 43.958 42.059 0.007 0.000 1.285 104 L HN 0.875 nan 8.230 nan 0.000 0.409 105 E N 3.345 123.692 120.200 0.245 0.000 2.378 105 E HA 0.219 4.569 4.350 0.000 0.000 0.283 105 E C -1.853 174.923 176.600 0.293 0.000 0.979 105 E CA -0.682 55.891 56.400 0.289 0.000 0.795 105 E CB 2.167 32.097 29.700 0.384 0.000 1.221 105 E HN 0.478 nan 8.360 nan 0.000 0.428 106 F N 5.077 125.104 119.950 0.128 0.000 2.541 106 F HA 0.214 4.741 4.527 0.000 0.000 0.378 106 F C -0.420 175.440 175.800 0.100 0.000 1.068 106 F CA 0.061 58.119 58.000 0.096 0.000 1.199 106 F CB 0.322 39.362 39.000 0.067 0.000 1.091 106 F HN 0.268 nan 8.300 nan 0.000 0.555 107 I N 6.995 127.274 120.570 -0.485 0.000 2.354 107 I HA 0.121 4.291 4.170 0.000 0.000 0.286 107 I C 0.968 176.798 176.117 -0.479 0.000 1.007 107 I CA -0.307 60.806 61.300 -0.312 0.000 1.167 107 I CB 1.175 39.040 38.000 -0.226 0.000 1.320 107 I HN 0.711 nan 8.210 nan 0.000 0.458 108 E N 3.678 123.756 120.200 -0.203 0.000 2.058 108 E HA -0.209 4.141 4.350 0.000 0.000 0.194 108 E C 1.449 178.001 176.600 -0.079 0.000 0.997 108 E CA 1.634 58.002 56.400 -0.054 0.000 0.801 108 E CB 0.252 30.009 29.700 0.094 0.000 0.746 108 E HN 0.579 nan 8.360 nan 0.000 0.450 109 E N 0.046 120.196 120.200 -0.083 0.000 2.160 109 E HA -0.176 4.174 4.350 0.000 0.000 0.195 109 E C 1.820 178.365 176.600 -0.092 0.000 0.991 109 E CA 0.754 57.112 56.400 -0.070 0.000 0.810 109 E CB 0.016 29.672 29.700 -0.073 0.000 0.742 109 E HN 0.310 nan 8.360 nan 0.000 0.466 110 L N 0.102 121.236 121.223 -0.149 0.000 2.529 110 L HA 0.071 4.411 4.340 0.000 0.000 0.223 110 L C 0.662 177.459 176.870 -0.122 0.000 1.113 110 L CA -0.167 54.590 54.840 -0.138 0.000 0.861 110 L CB -0.138 41.839 42.059 -0.136 0.000 1.012 110 L HN 0.132 nan 8.230 nan 0.000 0.461 111 N N 0.043 118.619 118.700 -0.206 0.000 2.708 111 N HA -0.306 4.434 4.740 0.000 0.000 0.249 111 N C -0.762 174.719 175.510 -0.048 0.000 1.097 111 N CA 0.759 53.758 53.050 -0.085 0.000 0.710 111 N CB -1.169 37.386 38.487 0.114 0.000 1.032 111 N HN 0.459 nan 8.380 nan 0.000 0.551 112 Y N -1.202 118.719 120.300 -0.632 0.000 2.482 112 Y HA 0.481 5.031 4.550 0.000 0.000 0.334 112 Y C -2.617 173.128 175.900 -0.259 0.000 1.091 112 Y CA -2.073 55.887 58.100 -0.234 0.000 1.027 112 Y CB 1.897 40.281 38.460 -0.126 0.000 1.306 112 Y HN -0.059 nan 8.280 nan 0.000 0.446 113 P HA 0.149 nan 4.420 nan 0.000 0.268 113 P C -0.821 176.318 177.300 -0.268 0.000 1.541 113 P CA 0.056 63.074 63.100 -0.136 0.000 1.093 113 P CB 0.299 31.981 31.700 -0.030 0.000 1.551 114 L N 4.136 125.407 121.223 0.080 0.000 2.371 114 L HA 0.383 4.723 4.340 0.000 0.000 0.272 114 L C -0.072 177.011 176.870 0.355 0.000 1.124 114 L CA 0.041 55.054 54.840 0.288 0.000 0.816 114 L CB 0.413 42.632 42.059 0.267 0.000 1.129 114 L HN 0.243 nan 8.230 nan 0.000 0.448 115 M N 5.101 124.874 119.600 0.288 0.000 2.336 115 M HA 0.503 4.983 4.480 0.000 0.000 0.342 115 M C -1.314 175.208 176.300 0.371 0.000 1.128 115 M CA -0.217 55.214 55.300 0.218 0.000 1.016 115 M CB 1.439 34.077 32.600 0.063 0.000 1.665 115 M HN 0.755 nan 8.290 nan 0.000 0.445 116 W N 1.029 122.343 121.300 0.024 0.000 3.005 116 W HA 0.714 5.374 4.660 0.000 0.000 0.343 116 W C -2.500 174.033 176.519 0.025 0.000 1.243 116 W CA -1.102 56.258 57.345 0.024 0.000 1.186 116 W CB 0.297 29.771 29.460 0.023 0.000 1.453 116 W HN 0.223 nan 8.180 nan 0.000 0.575 117 V N 3.145 123.186 119.914 0.211 0.000 2.348 117 V HA 0.124 4.244 4.120 0.000 0.000 0.270 117 V C 0.783 177.002 176.094 0.209 0.000 1.037 117 V CA -0.210 62.142 62.300 0.086 0.000 0.872 117 V CB 1.052 32.934 31.823 0.097 0.000 1.002 117 V HN 0.785 nan 8.190 nan 0.000 0.464 118 E N 2.954 123.184 120.200 0.050 0.000 2.107 118 E HA 0.052 4.402 4.350 0.000 0.000 0.191 118 E C 0.634 177.318 176.600 0.141 0.000 0.982 118 E CA 0.831 57.338 56.400 0.178 0.000 0.809 118 E CB 0.498 30.227 29.700 0.049 0.000 0.756 118 E HN 0.786 nan 8.360 nan 0.000 0.459 119 E N -0.673 119.579 120.200 0.087 0.000 2.378 119 E HA 0.327 4.677 4.350 0.000 0.000 0.283 119 E C -1.313 175.343 176.600 0.094 0.000 0.979 119 E CA -0.311 56.143 56.400 0.091 0.000 0.795 119 E CB 1.549 31.298 29.700 0.081 0.000 1.221 119 E HN -0.093 nan 8.360 nan 0.000 0.428 120 I N 3.776 124.418 120.570 0.120 0.000 2.466 120 I HA 0.540 4.710 4.170 0.000 0.000 0.289 120 I C -0.418 175.868 176.117 0.281 0.000 1.026 120 I CA -0.693 60.707 61.300 0.168 0.000 1.078 120 I CB 1.703 39.756 38.000 0.088 0.000 1.249 120 I HN 0.417 nan 8.210 nan 0.000 0.429 121 R N 4.453 125.186 120.500 0.388 0.000 2.663 121 R HA 0.582 4.922 4.340 0.000 0.000 0.267 121 R C -1.444 174.906 176.300 0.082 0.000 1.038 121 R CA -1.099 55.174 56.100 0.289 0.000 0.886 121 R CB 1.716 32.087 30.300 0.117 0.000 1.249 121 R HN 0.504 nan 8.270 nan 0.000 0.463 122 R N 1.259 121.529 120.500 -0.383 0.000 2.594 122 R HA 0.230 4.570 4.340 0.000 0.000 0.272 122 R C 0.405 176.506 176.300 -0.331 0.000 1.074 122 R CA -0.464 55.181 56.100 -0.758 0.000 1.105 122 R CB 0.892 30.724 30.300 -0.779 0.000 1.008 122 R HN 0.336 nan 8.270 nan 0.000 0.472 123 V N 0.000 119.736 119.914 -0.297 0.000 2.409 123 V HA 0.000 4.120 4.120 0.000 0.000 0.244 123 V CA 0.000 62.205 62.300 -0.158 0.000 1.235 123 V CB 0.000 31.751 31.823 -0.120 0.000 1.184 123 V HN 0.000 nan 8.190 nan 0.000 0.556