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 1q8b_1_A DATA FIRST_RESID 12 DATA SEQUENCE SXHYITACLK IISDKDLNEI XKEFKKLEEE TNKEEGCITF HAYPLEPSER DATA SEQUENCE KIXLWEIWEN EEAVKIHFTK KHTIDVQKQE LTEVEWLXKS NVN 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 12 S HA 0.000 nan 4.470 nan 0.000 0.327 12 S C 0.000 174.676 174.600 0.126 0.000 1.055 12 S CA 0.000 58.262 58.200 0.103 0.000 1.107 12 S CB 0.000 63.257 63.200 0.095 0.000 0.593 15 Y N 4.833 125.068 120.300 -0.108 0.000 2.308 15 Y HA 0.478 5.028 4.550 0.000 0.000 0.329 15 Y C 0.531 176.379 175.900 -0.087 0.000 1.111 15 Y CA -0.181 57.889 58.100 -0.051 0.000 1.179 15 Y CB 1.194 39.628 38.460 -0.043 0.000 1.201 15 Y HN 0.389 nan 8.280 nan 0.000 0.483 16 I N 2.518 123.219 120.570 0.219 0.000 2.569 16 I HA 0.307 4.477 4.170 0.000 0.000 0.290 16 I C -0.962 175.292 176.117 0.228 0.000 1.088 16 I CA -0.511 60.923 61.300 0.224 0.000 1.047 16 I CB 2.365 40.569 38.000 0.339 0.000 1.237 16 I HN 0.492 nan 8.210 nan 0.000 0.421 17 T N 4.903 119.592 114.554 0.225 0.000 2.812 17 T HA 0.777 5.128 4.350 0.000 0.000 0.282 17 T C -0.594 174.166 174.700 0.099 0.000 0.990 17 T CA -0.551 61.691 62.100 0.237 0.000 0.960 17 T CB 1.747 70.815 68.868 0.334 0.000 0.948 17 T HN 0.680 nan 8.240 nan 0.000 0.438 18 A N 1.432 124.179 122.820 -0.121 0.000 2.498 18 A HA 0.758 5.078 4.320 0.000 0.000 0.298 18 A C -0.780 176.367 177.584 -0.730 0.000 1.075 18 A CA -0.736 51.050 52.037 -0.419 0.000 0.714 18 A CB 1.407 20.321 19.000 -0.143 0.000 1.299 18 A HN 0.919 nan 8.150 nan 0.000 0.407 19 C N 3.182 121.781 119.300 -1.168 0.000 2.319 19 C HA 0.733 5.193 4.460 0.000 0.000 0.323 19 C C -0.687 173.960 174.990 -0.572 0.000 1.277 19 C CA -0.603 57.838 59.018 -0.961 0.000 1.517 19 C CB -1.118 25.814 27.740 -1.347 0.000 2.206 19 C HN 0.719 nan 8.230 nan 0.000 0.486 20 L N 5.578 126.576 121.223 -0.374 0.000 2.309 20 L HA 0.521 4.861 4.340 0.000 0.000 0.282 20 L C 0.118 176.879 176.870 -0.182 0.000 1.036 20 L CA -0.343 54.363 54.840 -0.223 0.000 0.806 20 L CB 1.180 43.137 42.059 -0.170 0.000 1.220 20 L HN 0.620 nan 8.230 nan 0.000 0.429 21 K N 3.662 123.999 120.400 -0.104 0.000 2.211 21 K HA 0.467 4.787 4.320 0.000 0.000 0.275 21 K C -0.679 175.890 176.600 -0.051 0.000 1.024 21 K CA -0.584 55.662 56.287 -0.068 0.000 0.887 21 K CB 1.000 33.483 32.500 -0.027 0.000 1.084 21 K HN 0.510 nan 8.250 nan 0.000 0.463 22 I N 7.132 127.667 120.570 -0.060 0.000 2.396 22 I HA 0.046 4.216 4.170 0.000 0.000 0.289 22 I C 1.323 177.434 176.117 -0.010 0.000 1.056 22 I CA -0.026 61.253 61.300 -0.035 0.000 1.365 22 I CB 0.723 38.692 38.000 -0.053 0.000 1.407 22 I HN 0.658 nan 8.210 nan 0.000 0.509 23 I N 1.691 122.266 120.570 0.008 0.000 4.018 23 I HA 0.201 4.372 4.170 0.000 0.000 0.337 23 I C 0.954 177.080 176.117 0.015 0.000 1.327 23 I CA -0.068 61.239 61.300 0.011 0.000 1.100 23 I CB 0.323 38.332 38.000 0.015 0.000 1.025 23 I HN 0.470 nan 8.210 nan 0.000 0.396 24 S N 2.396 118.108 115.700 0.021 0.000 2.617 24 S HA 0.144 4.614 4.470 0.000 0.000 0.269 24 S C 0.618 175.227 174.600 0.015 0.000 1.292 24 S CA -0.047 58.166 58.200 0.023 0.000 1.010 24 S CB 0.944 64.166 63.200 0.037 0.000 0.944 24 S HN 0.544 nan 8.310 nan 0.000 0.536 25 D N 1.430 121.838 120.400 0.014 0.000 2.402 25 D HA 0.188 4.828 4.640 0.000 0.000 0.216 25 D C 0.090 176.396 176.300 0.011 0.000 1.128 25 D CA -0.154 53.852 54.000 0.009 0.000 0.833 25 D CB -0.076 40.729 40.800 0.008 0.000 0.971 25 D HN 0.349 nan 8.370 nan 0.000 0.503 26 K N 0.413 120.823 120.400 0.016 0.000 2.149 26 K HA 0.130 4.451 4.320 0.000 0.000 0.245 26 K C -0.126 176.482 176.600 0.014 0.000 1.024 26 K CA -0.586 55.711 56.287 0.018 0.000 0.899 26 K CB 0.480 32.996 32.500 0.027 0.000 1.038 26 K HN -0.010 nan 8.250 nan 0.000 0.496 27 D N 1.083 121.492 120.400 0.014 0.000 2.458 27 D HA -0.079 4.561 4.640 0.000 0.000 0.243 27 D C 0.913 177.219 176.300 0.009 0.000 1.146 27 D CA -0.101 53.904 54.000 0.009 0.000 0.877 27 D CB 0.640 41.446 40.800 0.011 0.000 1.176 27 D HN 0.318 nan 8.370 nan 0.000 0.461 28 L N 4.685 125.907 121.223 -0.002 0.000 2.081 28 L HA -0.212 4.129 4.340 0.000 0.000 0.212 28 L C 1.485 178.353 176.870 -0.004 0.000 1.080 28 L CA 1.770 56.601 54.840 -0.014 0.000 0.754 28 L CB -0.643 41.399 42.059 -0.028 0.000 0.893 28 L HN 0.524 nan 8.230 nan 0.000 0.433 29 N N -0.257 118.446 118.700 0.005 0.000 2.106 29 N HA -0.175 4.565 4.740 0.000 0.000 0.188 29 N C 1.682 177.209 175.510 0.028 0.000 1.029 29 N CA 1.671 54.729 53.050 0.013 0.000 0.848 29 N CB -0.235 38.259 38.487 0.011 0.000 1.007 29 N HN 0.562 nan 8.380 nan 0.000 0.423 30 E N 0.882 121.100 120.200 0.029 0.000 2.058 30 E HA -0.068 4.282 4.350 0.000 0.000 0.194 30 E C 0.994 177.633 176.600 0.066 0.000 0.997 30 E CA 0.464 56.887 56.400 0.039 0.000 0.801 30 E CB 0.004 29.723 29.700 0.032 0.000 0.746 30 E HN 0.306 nan 8.360 nan 0.000 0.450 34 E N 0.795 121.054 120.200 0.098 0.000 2.106 34 E HA -0.042 4.309 4.350 0.000 0.000 0.192 34 E C 1.518 178.099 176.600 -0.033 0.000 0.984 34 E CA 1.306 57.719 56.400 0.021 0.000 0.806 34 E CB -0.043 29.660 29.700 0.003 0.000 0.750 34 E HN 0.189 nan 8.360 nan 0.000 0.458 35 F N 1.243 121.209 119.950 0.027 0.000 2.325 35 F HA -0.085 4.442 4.527 0.000 0.000 0.299 35 F C 2.244 178.078 175.800 0.057 0.000 1.090 35 F CA 0.822 58.852 58.000 0.051 0.000 1.392 35 F CB 0.113 39.127 39.000 0.024 0.000 1.053 35 F HN -0.120 nan 8.300 nan 0.000 0.521 36 K N 0.598 121.102 120.400 0.173 0.000 2.103 36 K HA -0.072 4.248 4.320 0.000 0.000 0.204 36 K C 1.917 178.550 176.600 0.056 0.000 1.052 36 K CA 0.991 57.345 56.287 0.112 0.000 0.945 36 K CB -0.363 32.187 32.500 0.083 0.000 0.722 36 K HN 0.277 nan 8.250 nan 0.000 0.443 37 K N 0.698 121.111 120.400 0.020 0.000 2.057 37 K HA -0.107 4.213 4.320 0.000 0.000 0.206 37 K C 2.117 178.673 176.600 -0.073 0.000 1.050 37 K CA 0.745 57.017 56.287 -0.025 0.000 0.935 37 K CB -0.258 32.225 32.500 -0.029 0.000 0.715 37 K HN -0.029 nan 8.250 nan 0.000 0.439 38 L N 2.090 123.264 121.223 -0.083 0.000 2.046 38 L HA -0.190 4.150 4.340 0.000 0.000 0.208 38 L C 2.334 179.099 176.870 -0.175 0.000 1.077 38 L CA 1.839 56.593 54.840 -0.144 0.000 0.747 38 L CB -0.480 41.476 42.059 -0.172 0.000 0.896 38 L HN 0.205 nan 8.230 nan 0.000 0.432 39 E N -0.615 119.590 120.200 0.008 0.000 2.085 39 E HA -0.313 4.038 4.350 0.000 0.000 0.194 39 E C 2.137 178.730 176.600 -0.011 0.000 0.994 39 E CA 1.584 58.058 56.400 0.124 0.000 0.801 39 E CB -0.268 29.609 29.700 0.296 0.000 0.743 39 E HN 0.700 nan 8.360 nan 0.000 0.453 40 E N -0.242 119.937 120.200 -0.035 0.000 2.077 40 E HA -0.217 4.134 4.350 0.000 0.000 0.193 40 E C 1.941 178.450 176.600 -0.152 0.000 0.989 40 E CA 1.182 57.545 56.400 -0.062 0.000 0.800 40 E CB 0.128 29.801 29.700 -0.045 0.000 0.746 40 E HN 0.239 nan 8.360 nan 0.000 0.452 41 E N -0.297 119.739 120.200 -0.272 0.000 2.107 41 E HA -0.115 4.235 4.350 0.000 0.000 0.191 41 E C 2.266 178.536 176.600 -0.550 0.000 0.982 41 E CA 1.592 57.708 56.400 -0.472 0.000 0.809 41 E CB -0.404 28.840 29.700 -0.760 0.000 0.756 41 E HN 0.434 nan 8.360 nan 0.000 0.459 42 T N -1.310 112.943 114.554 -0.500 0.000 2.951 42 T HA -0.063 4.288 4.350 0.000 0.000 0.268 42 T C 1.493 176.064 174.700 -0.214 0.000 1.073 42 T CA 1.227 63.136 62.100 -0.317 0.000 1.134 42 T CB -0.271 68.260 68.868 -0.561 0.000 0.884 42 T HN -0.011 nan 8.240 nan 0.000 0.479 43 N N 0.794 119.387 118.700 -0.178 0.000 2.453 43 N HA 0.082 4.822 4.740 0.000 0.000 0.183 43 N C 1.719 177.184 175.510 -0.074 0.000 1.041 43 N CA 0.649 53.639 53.050 -0.100 0.000 0.900 43 N CB -0.042 38.419 38.487 -0.044 0.000 0.961 43 N HN 0.514 nan 8.380 nan 0.000 0.443 44 K N 0.416 120.768 120.400 -0.080 0.000 2.400 44 K HA 0.069 4.389 4.320 0.000 0.000 0.194 44 K C -0.230 176.370 176.600 0.001 0.000 1.033 44 K CA 0.230 56.492 56.287 -0.041 0.000 1.021 44 K CB 0.324 32.793 32.500 -0.052 0.000 0.808 44 K HN 0.329 nan 8.250 nan 0.000 0.505 45 E N 1.370 121.585 120.200 0.025 0.000 2.413 45 E HA -0.089 4.261 4.350 0.000 0.000 0.263 45 E C 0.465 177.111 176.600 0.078 0.000 1.015 45 E CA -0.182 56.275 56.400 0.096 0.000 0.916 45 E CB 0.815 30.628 29.700 0.188 0.000 0.947 45 E HN 0.037 nan 8.360 nan 0.000 0.440 46 E N 2.168 122.416 120.200 0.079 0.000 2.070 46 E HA -0.148 4.202 4.350 0.000 0.000 0.197 46 E C 1.874 178.526 176.600 0.086 0.000 1.004 46 E CA 1.659 58.098 56.400 0.065 0.000 0.805 46 E CB -0.321 29.413 29.700 0.057 0.000 0.744 46 E HN 0.699 nan 8.360 nan 0.000 0.451 47 G N -0.960 107.924 108.800 0.140 0.000 2.848 47 G HA2 -0.115 3.845 3.960 0.000 0.000 0.208 47 G HA3 -0.115 3.845 3.960 0.000 0.000 0.208 47 G C 0.185 175.247 174.900 0.270 0.000 1.152 47 G CA 0.282 45.500 45.100 0.198 0.000 0.789 47 G HN 0.350 nan 8.290 nan 0.000 0.531 48 C N 1.029 120.422 119.300 0.155 0.000 2.303 48 C HA 0.539 5.000 4.460 0.000 0.000 0.341 48 C C 1.880 176.776 174.990 -0.157 0.000 1.244 48 C CA -0.893 58.059 59.018 -0.111 0.000 1.765 48 C CB -0.860 26.733 27.740 -0.245 0.000 2.379 48 C HN 0.411 nan 8.230 nan 0.000 0.530 49 I N 3.681 124.118 120.570 -0.222 0.000 2.339 49 I HA 0.071 4.241 4.170 0.000 0.000 0.245 49 I C 1.279 177.277 176.117 -0.199 0.000 1.096 49 I CA 1.080 62.278 61.300 -0.170 0.000 1.408 49 I CB -0.075 37.823 38.000 -0.171 0.000 1.092 49 I HN 0.836 nan 8.210 nan 0.000 0.423 50 T N -2.429 111.946 114.554 -0.298 0.000 2.932 50 T HA 0.521 4.871 4.350 0.000 0.000 0.318 50 T C -1.162 173.411 174.700 -0.212 0.000 1.265 50 T CA -0.586 61.396 62.100 -0.195 0.000 1.036 50 T CB 2.442 71.231 68.868 -0.132 0.000 1.209 50 T HN -0.003 nan 8.240 nan 0.000 0.484 51 F N 1.989 121.812 119.950 -0.211 0.000 2.630 51 F HA 0.628 5.155 4.527 0.000 0.000 0.325 51 F C -1.454 174.385 175.800 0.066 0.000 1.184 51 F CA -0.339 57.566 58.000 -0.157 0.000 1.011 51 F CB 1.687 40.525 39.000 -0.271 0.000 1.268 51 F HN 1.086 nan 8.300 nan 0.000 0.480 52 H N 4.154 123.037 119.070 -0.310 0.000 2.856 52 H HA 0.825 5.382 4.556 0.000 0.000 0.355 52 H C -1.805 173.339 175.328 -0.307 0.000 1.079 52 H CA -0.277 55.692 56.048 -0.131 0.000 1.240 52 H CB 1.890 31.665 29.762 0.021 0.000 1.701 52 H HN 0.852 nan 8.280 nan 0.000 0.527 53 A N 4.159 126.632 122.820 -0.579 0.000 2.365 53 A HA 0.673 4.994 4.320 0.000 0.000 0.318 53 A C -1.814 175.430 177.584 -0.566 0.000 1.091 53 A CA -0.564 51.174 52.037 -0.500 0.000 0.763 53 A CB 0.746 19.701 19.000 -0.075 0.000 1.248 53 A HN 0.753 nan 8.150 nan 0.000 0.442 54 Y N 0.758 120.688 120.300 -0.616 0.000 2.558 54 Y HA 0.790 5.340 4.550 0.000 0.000 0.333 54 Y C -3.226 172.447 175.900 -0.377 0.000 1.125 54 Y CA -2.518 55.290 58.100 -0.486 0.000 1.039 54 Y CB 1.322 39.465 38.460 -0.530 0.000 1.331 54 Y HN 0.483 nan 8.280 nan 0.000 0.456 55 P HA 0.246 nan 4.420 nan 0.000 0.288 55 P C -0.624 176.635 177.300 -0.069 0.000 1.267 55 P CA -0.257 62.723 63.100 -0.200 0.000 0.815 55 P CB 1.871 33.499 31.700 -0.121 0.000 0.989 56 L N 1.476 122.617 121.223 -0.137 0.000 2.598 56 L HA 0.241 4.581 4.340 0.000 0.000 0.202 56 L C 1.295 178.165 176.870 -0.000 0.000 1.190 56 L CA -0.195 54.632 54.840 -0.023 0.000 0.869 56 L CB -0.771 41.259 42.059 -0.049 0.000 1.529 56 L HN 0.423 nan 8.230 nan 0.000 0.520 57 E N 0.721 120.931 120.200 0.017 0.000 2.442 57 E HA -0.006 4.344 4.350 0.000 0.000 0.262 57 E C -1.507 175.089 176.600 -0.008 0.000 1.004 57 E CA -1.361 55.046 56.400 0.011 0.000 0.928 57 E CB 0.240 29.950 29.700 0.018 0.000 0.937 57 E HN 0.270 nan 8.360 nan 0.000 0.446 58 P HA -0.253 nan 4.420 nan 0.000 0.217 58 P C 1.434 178.726 177.300 -0.014 0.000 1.158 58 P CA 2.270 65.361 63.100 -0.016 0.000 0.887 58 P CB 0.074 31.769 31.700 -0.009 0.000 0.792 59 S N -1.039 114.657 115.700 -0.006 0.000 2.419 59 S HA -0.194 4.276 4.470 0.000 0.000 0.235 59 S C 1.792 176.389 174.600 -0.005 0.000 1.019 59 S CA 1.107 59.304 58.200 -0.003 0.000 0.982 59 S CB -0.983 62.219 63.200 0.002 0.000 0.789 59 S HN 0.131 nan 8.310 nan 0.000 0.490 60 E N 0.963 121.158 120.200 -0.008 0.000 2.152 60 E HA 0.027 4.377 4.350 0.000 0.000 0.192 60 E C 0.215 176.800 176.600 -0.025 0.000 0.983 60 E CA 0.203 56.597 56.400 -0.010 0.000 0.818 60 E CB -0.248 29.447 29.700 -0.009 0.000 0.758 60 E HN 0.359 nan 8.360 nan 0.000 0.467 61 R N 0.635 121.111 120.500 -0.039 0.000 3.205 61 R HA -0.167 4.173 4.340 0.000 0.000 0.249 61 R C -0.516 175.736 176.300 -0.080 0.000 0.937 61 R CA 0.700 56.768 56.100 -0.054 0.000 0.641 61 R CB -2.109 28.171 30.300 -0.033 0.000 1.114 61 R HN 0.239 nan 8.270 nan 0.000 0.451 62 K N -0.230 120.100 120.400 -0.117 0.000 2.512 62 K HA 0.684 5.004 4.320 0.000 0.000 0.263 62 K C 0.178 176.615 176.600 -0.272 0.000 0.966 62 K CA -0.845 55.340 56.287 -0.169 0.000 0.851 62 K CB 2.204 34.629 32.500 -0.126 0.000 1.395 62 K HN -0.012 nan 8.250 nan 0.000 0.440 66 W N 2.633 123.799 121.300 -0.224 0.000 2.361 66 W HA 0.630 5.290 4.660 0.000 0.000 0.314 66 W C -0.175 176.210 176.519 -0.223 0.000 1.041 66 W CA -0.744 56.544 57.345 -0.095 0.000 1.241 66 W CB 1.721 31.202 29.460 0.036 0.000 1.279 66 W HN 0.391 nan 8.180 nan 0.000 0.436 67 E N 3.186 123.412 120.200 0.044 0.000 2.314 67 E HA 0.633 4.983 4.350 0.000 0.000 0.272 67 E C -0.978 175.466 176.600 -0.261 0.000 0.884 67 E CA -0.895 55.409 56.400 -0.160 0.000 0.753 67 E CB 2.891 32.613 29.700 0.037 0.000 1.213 67 E HN 0.209 nan 8.360 nan 0.000 0.432 68 I N 1.988 122.225 120.570 -0.556 0.000 2.499 68 I HA 0.438 4.608 4.170 0.000 0.000 0.288 68 I C -1.259 174.520 176.117 -0.564 0.000 1.048 68 I CA -0.692 60.261 61.300 -0.578 0.000 1.062 68 I CB 1.100 38.708 38.000 -0.652 0.000 1.238 68 I HN 0.438 nan 8.210 nan 0.000 0.426 69 W N 3.966 125.238 121.300 -0.046 0.000 2.799 69 W HA 0.470 5.131 4.660 0.001 0.000 0.349 69 W C 1.198 177.739 176.519 0.037 0.000 1.100 69 W CA -0.550 56.814 57.345 0.032 0.000 1.174 69 W CB 0.833 30.361 29.460 0.113 0.000 1.427 69 W HN 0.364 nan 8.180 nan 0.000 0.547 70 E N 1.029 121.401 120.200 0.287 0.000 2.153 70 E HA -0.136 4.214 4.350 0.000 0.000 0.194 70 E C 0.009 176.713 176.600 0.174 0.000 0.988 70 E CA 1.325 57.829 56.400 0.172 0.000 0.811 70 E CB -0.167 29.613 29.700 0.133 0.000 0.746 70 E HN 0.618 nan 8.360 nan 0.000 0.466 71 N N -2.461 116.357 118.700 0.197 0.000 3.465 71 N HA 0.036 4.776 4.740 0.000 0.000 0.244 71 N C -0.006 175.457 175.510 -0.077 0.000 1.454 71 N CA -0.545 52.559 53.050 0.090 0.000 0.865 71 N CB 0.384 38.896 38.487 0.042 0.000 1.439 71 N HN -0.314 nan 8.380 nan 0.000 0.480 72 E N -0.428 119.605 120.200 -0.278 0.000 2.153 72 E HA -0.161 4.189 4.350 0.000 0.000 0.194 72 E C 0.388 176.832 176.600 -0.259 0.000 0.988 72 E CA 1.481 57.601 56.400 -0.466 0.000 0.811 72 E CB -0.108 29.354 29.700 -0.397 0.000 0.746 72 E HN 0.579 nan 8.360 nan 0.000 0.466 73 E N 0.779 120.893 120.200 -0.143 0.000 2.150 73 E HA -0.143 4.207 4.350 0.000 0.000 0.193 73 E C 1.897 178.431 176.600 -0.110 0.000 0.985 73 E CA 1.020 57.362 56.400 -0.097 0.000 0.814 73 E CB -0.204 29.467 29.700 -0.048 0.000 0.752 73 E HN 0.264 nan 8.360 nan 0.000 0.466 74 A N 0.731 123.491 122.820 -0.100 0.000 1.940 74 A HA -0.179 4.141 4.320 0.000 0.000 0.219 74 A C 2.434 179.776 177.584 -0.404 0.000 1.176 74 A CA 1.418 53.406 52.037 -0.080 0.000 0.631 74 A CB -0.721 18.372 19.000 0.155 0.000 0.814 74 A HN 0.166 nan 8.150 nan 0.000 0.446 75 V N -0.060 119.459 119.914 -0.657 0.000 2.307 75 V HA -0.270 3.850 4.120 0.000 0.000 0.245 75 V C 2.437 178.395 176.094 -0.226 0.000 1.045 75 V CA 2.374 64.151 62.300 -0.872 0.000 1.024 75 V CB -0.668 30.808 31.823 -0.579 0.000 0.651 75 V HN 0.552 nan 8.190 nan 0.000 0.449 76 K N -0.207 120.141 120.400 -0.087 0.000 2.057 76 K HA -0.065 4.255 4.320 0.000 0.000 0.206 76 K C 2.074 178.690 176.600 0.027 0.000 1.050 76 K CA 1.482 57.803 56.287 0.056 0.000 0.935 76 K CB -0.292 32.202 32.500 -0.010 0.000 0.715 76 K HN 0.369 nan 8.250 nan 0.000 0.439 77 I N 0.533 121.076 120.570 -0.045 0.000 2.208 77 I HA -0.308 3.862 4.170 0.000 0.000 0.245 77 I C 2.523 178.604 176.117 -0.061 0.000 1.097 77 I CA 1.367 62.645 61.300 -0.037 0.000 1.363 77 I CB -0.347 37.642 38.000 -0.019 0.000 1.051 77 I HN 0.275 nan 8.210 nan 0.000 0.413 78 H N 1.183 120.108 119.070 -0.242 0.000 2.353 78 H HA -0.232 4.324 4.556 0.000 0.000 0.298 78 H C 1.696 176.775 175.328 -0.416 0.000 1.103 78 H CA 1.908 57.751 56.048 -0.343 0.000 1.293 78 H CB -0.472 28.923 29.762 -0.611 0.000 1.372 78 H HN 0.301 nan 8.280 nan 0.000 0.501 79 F N 0.005 119.777 119.950 -0.296 0.000 2.802 79 F HA 0.021 4.548 4.527 0.001 0.000 0.300 79 F C 2.271 177.925 175.800 -0.243 0.000 1.168 79 F CA 0.982 58.785 58.000 -0.328 0.000 1.433 79 F CB 0.032 38.921 39.000 -0.186 0.000 1.115 79 F HN 0.388 nan 8.300 nan 0.000 0.582 80 T N -3.754 110.741 114.554 -0.099 0.000 3.037 80 T HA 0.087 4.437 4.350 0.000 0.000 0.251 80 T C 0.900 175.496 174.700 -0.173 0.000 1.079 80 T CA -0.234 61.810 62.100 -0.094 0.000 1.067 80 T CB 0.006 68.837 68.868 -0.062 0.000 0.948 80 T HN -0.251 nan 8.240 nan 0.000 0.496 81 K N 2.221 122.446 120.400 -0.291 0.000 2.436 81 K HA 0.147 4.467 4.320 0.000 0.000 0.275 81 K C 1.170 177.505 176.600 -0.442 0.000 0.999 81 K CA -0.094 55.927 56.287 -0.443 0.000 0.980 81 K CB 1.175 33.187 32.500 -0.813 0.000 0.919 81 K HN 0.283 nan 8.250 nan 0.000 0.484 82 K N 2.830 123.026 120.400 -0.340 0.000 2.097 82 K HA -0.162 4.158 4.320 0.000 0.000 0.205 82 K C 1.769 178.256 176.600 -0.188 0.000 1.050 82 K CA 1.273 57.437 56.287 -0.205 0.000 0.938 82 K CB 0.007 32.442 32.500 -0.108 0.000 0.718 82 K HN 0.692 nan 8.250 nan 0.000 0.442 83 H N -1.463 117.551 119.070 -0.093 0.000 2.457 83 H HA -0.018 4.538 4.556 0.000 0.000 0.294 83 H C 1.254 176.495 175.328 -0.145 0.000 1.064 83 H CA 1.283 57.268 56.048 -0.104 0.000 1.330 83 H CB -0.305 29.401 29.762 -0.093 0.000 1.395 83 H HN 0.099 nan 8.280 nan 0.000 0.541 84 T N 1.845 116.259 114.554 -0.234 0.000 2.770 84 T HA 0.044 4.395 4.350 0.000 0.000 0.258 84 T C 2.367 176.974 174.700 -0.155 0.000 1.039 84 T CA 0.934 62.894 62.100 -0.233 0.000 1.143 84 T CB -0.144 68.368 68.868 -0.592 0.000 0.866 84 T HN 0.225 nan 8.240 nan 0.000 0.428 85 I N 1.574 122.051 120.570 -0.155 0.000 2.335 85 I HA -0.184 3.987 4.170 0.000 0.000 0.251 85 I C 2.206 178.286 176.117 -0.062 0.000 1.129 85 I CA 1.051 62.301 61.300 -0.082 0.000 1.402 85 I CB -0.408 37.542 38.000 -0.083 0.000 1.069 85 I HN 0.132 nan 8.210 nan 0.000 0.424 86 D N 0.566 120.926 120.400 -0.067 0.000 2.123 86 D HA -0.140 4.500 4.640 0.000 0.000 0.196 86 D C 2.343 178.610 176.300 -0.054 0.000 0.992 86 D CA 1.215 55.186 54.000 -0.049 0.000 0.833 86 D CB -0.220 40.558 40.800 -0.037 0.000 0.954 86 D HN 0.150 nan 8.370 nan 0.000 0.455 87 V N 0.468 120.334 119.914 -0.081 0.000 2.453 87 V HA -0.203 3.918 4.120 0.000 0.000 0.247 87 V C 2.536 178.590 176.094 -0.066 0.000 1.048 87 V CA 1.383 63.613 62.300 -0.118 0.000 1.049 87 V CB -0.493 31.184 31.823 -0.243 0.000 0.672 87 V HN 0.182 nan 8.190 nan 0.000 0.457 88 Q N 0.346 120.123 119.800 -0.038 0.000 2.096 88 Q HA -0.263 4.078 4.340 0.000 0.000 0.204 88 Q C 2.201 178.201 176.000 0.000 0.000 0.982 88 Q CA 1.819 57.624 55.803 0.003 0.000 0.850 88 Q CB -0.077 28.672 28.738 0.019 0.000 0.901 88 Q HN 0.590 nan 8.270 nan 0.000 0.422 89 K N -0.093 120.300 120.400 -0.013 0.000 2.360 89 K HA -0.156 4.164 4.320 0.000 0.000 0.201 89 K C 1.874 178.472 176.600 -0.003 0.000 1.046 89 K CA 1.087 57.368 56.287 -0.010 0.000 0.945 89 K CB 0.070 32.560 32.500 -0.016 0.000 0.750 89 K HN 0.344 nan 8.250 nan 0.000 0.464 90 Q N 0.600 120.399 119.800 -0.002 0.000 2.432 90 Q HA -0.046 4.294 4.340 0.000 0.000 0.205 90 Q C -0.581 175.433 176.000 0.023 0.000 0.945 90 Q CA 0.224 56.032 55.803 0.008 0.000 0.924 90 Q CB 0.218 28.960 28.738 0.007 0.000 1.016 90 Q HN 0.258 nan 8.270 nan 0.000 0.503 91 E N -0.059 120.157 120.200 0.027 0.000 2.228 91 E HA -0.238 4.112 4.350 0.000 0.000 0.213 91 E C 0.185 176.816 176.600 0.052 0.000 1.282 91 E CA -0.016 56.406 56.400 0.035 0.000 0.707 91 E CB -1.536 28.178 29.700 0.023 0.000 1.150 91 E HN 0.413 nan 8.360 nan 0.000 0.362 92 L N -0.667 120.605 121.223 0.082 0.000 2.307 92 L HA 0.068 4.408 4.340 0.000 0.000 0.211 92 L C 1.420 178.354 176.870 0.107 0.000 1.099 92 L CA 1.385 56.289 54.840 0.108 0.000 0.816 92 L CB -0.076 42.090 42.059 0.180 0.000 0.952 92 L HN 0.388 nan 8.230 nan 0.000 0.455 93 T N -2.353 112.274 114.554 0.122 0.000 2.778 93 T HA 0.608 4.958 4.350 0.000 0.000 0.293 93 T C -1.053 173.688 174.700 0.068 0.000 1.144 93 T CA -0.864 61.291 62.100 0.091 0.000 1.010 93 T CB 2.622 71.570 68.868 0.134 0.000 1.325 93 T HN 0.207 nan 8.240 nan 0.000 0.515 94 E N -0.335 119.889 120.200 0.040 0.000 2.372 94 E HA 0.579 4.929 4.350 0.000 0.000 0.279 94 E C -1.584 175.020 176.600 0.007 0.000 0.946 94 E CA -1.263 55.154 56.400 0.028 0.000 0.769 94 E CB 1.881 31.592 29.700 0.018 0.000 1.230 94 E HN 0.439 nan 8.360 nan 0.000 0.442 95 V N 2.460 122.378 119.914 0.006 0.000 2.508 95 V HA 0.007 4.127 4.120 0.000 0.000 0.281 95 V C 1.200 177.282 176.094 -0.019 0.000 1.041 95 V CA 0.344 62.629 62.300 -0.025 0.000 1.016 95 V CB 0.873 32.696 31.823 -0.001 0.000 0.984 95 V HN 0.917 nan 8.190 nan 0.000 0.478 96 E N 5.212 125.373 120.200 -0.065 0.000 2.075 96 E HA 0.052 4.402 4.350 0.000 0.000 0.190 96 E C 0.135 176.832 176.600 0.161 0.000 0.969 96 E CA 0.518 56.936 56.400 0.030 0.000 0.815 96 E CB 0.466 30.183 29.700 0.028 0.000 0.776 96 E HN 0.786 nan 8.360 nan 0.000 0.457 97 W N -0.097 121.219 121.300 0.026 0.000 3.213 97 W HA 0.600 5.260 4.660 0.000 0.000 0.318 97 W C -1.625 174.924 176.519 0.050 0.000 1.248 97 W CA -0.945 56.420 57.345 0.034 0.000 1.187 97 W CB 0.493 29.969 29.460 0.027 0.000 1.403 97 W HN 0.000 nan 8.180 nan 0.000 0.556 101 S N 1.180 116.841 115.700 -0.064 0.000 2.548 101 S HA 0.391 4.861 4.470 0.000 0.000 0.278 101 S C -1.970 172.663 174.600 0.055 0.000 1.150 101 S CA -0.842 57.364 58.200 0.010 0.000 0.907 101 S CB 0.956 64.151 63.200 -0.008 0.000 1.108 101 S HN 0.532 nan 8.310 nan 0.000 0.459 102 N N 2.569 121.345 118.700 0.125 0.000 2.422 102 N HA 0.462 5.202 4.740 0.000 0.000 0.266 102 N C -1.112 174.477 175.510 0.132 0.000 1.007 102 N CA -0.208 52.958 53.050 0.192 0.000 0.941 102 N CB 1.752 40.357 38.487 0.197 0.000 1.115 102 N HN 0.400 nan 8.380 nan 0.000 0.492 103 V N 3.234 123.255 119.914 0.179 0.000 2.487 103 V HA 0.394 4.514 4.120 0.000 0.000 0.298 103 V C 0.241 176.416 176.094 0.134 0.000 1.028 103 V CA -0.958 61.409 62.300 0.113 0.000 0.860 103 V CB 1.642 33.502 31.823 0.061 0.000 0.991 103 V HN 0.718 nan 8.190 nan 0.000 0.427 104 N N 0.000 118.749 118.700 0.082 0.000 1.763 104 N HA 0.000 4.740 4.740 0.000 0.000 0.220 104 N CA 0.000 53.095 53.050 0.075 0.000 0.885 104 N CB 0.000 38.523 38.487 0.060 0.000 1.341 104 N HN 0.000 nan 8.380 nan 0.000 0.667