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 1t4e_1_A DATA FIRST_RESID 16 DATA SEQUENCE GSQIPASEQE TLVRPKPLLL KLLKSVGAQK DTYTMKEVLF YLGQYIMTKR DATA SEQUENCE LYDEKQQHIV YCSNDLLGDL FGVPSFSVKE HRKIYTMIYR NLVVVN 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 16 G HA2 0.000 nan 3.960 nan 0.000 0.244 16 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 16 G C 0.000 175.003 174.900 0.172 0.000 0.946 16 G CA 0.000 45.226 45.100 0.209 0.000 0.502 17 S N -0.244 115.552 115.700 0.160 0.000 4.159 17 S HA -0.337 4.133 4.470 -0.000 0.000 0.538 17 S C 0.950 175.625 174.600 0.126 0.000 1.816 17 S CA 2.268 60.583 58.200 0.191 0.000 4.197 17 S CB -0.707 62.725 63.200 0.387 0.000 0.648 17 S HN 0.665 nan 8.310 nan 0.000 0.454 18 Q N 1.790 121.678 119.800 0.145 0.000 2.553 18 Q HA 0.566 4.906 4.340 -0.000 0.000 0.395 18 Q C -1.348 174.613 176.000 -0.064 0.000 0.971 18 Q CA 0.093 55.880 55.803 -0.027 0.000 1.090 18 Q CB 0.085 28.732 28.738 -0.152 0.000 1.328 18 Q HN 0.482 nan 8.270 nan 0.000 0.413 19 I N 1.272 121.791 120.570 -0.084 0.000 2.498 19 I HA 0.419 4.589 4.170 -0.000 0.000 0.290 19 I C -2.275 173.780 176.117 -0.103 0.000 1.032 19 I CA -2.716 58.454 61.300 -0.217 0.000 1.073 19 I CB 1.839 39.484 38.000 -0.592 0.000 1.251 19 I HN 0.067 nan 8.210 nan 0.000 0.426 20 P HA -0.041 nan 4.420 nan 0.000 0.257 20 P C 0.733 178.038 177.300 0.009 0.000 1.162 20 P CA 0.339 63.427 63.100 -0.020 0.000 0.762 20 P CB 0.596 32.290 31.700 -0.009 0.000 0.753 21 A N 4.116 126.948 122.820 0.019 0.000 1.958 21 A HA -0.261 4.059 4.320 -0.000 0.000 0.221 21 A C 2.258 179.873 177.584 0.052 0.000 1.178 21 A CA 2.435 54.495 52.037 0.039 0.000 0.642 21 A CB -1.547 17.471 19.000 0.031 0.000 0.816 21 A HN 0.604 nan 8.150 nan 0.000 0.453 22 S N -0.111 115.615 115.700 0.043 0.000 2.359 22 S HA -0.272 4.198 4.470 -0.000 0.000 0.224 22 S C 1.898 176.546 174.600 0.078 0.000 1.035 22 S CA 1.575 59.805 58.200 0.050 0.000 1.018 22 S CB -0.555 62.667 63.200 0.037 0.000 0.876 22 S HN 0.762 nan 8.310 nan 0.000 0.448 23 E N 1.142 121.397 120.200 0.091 0.000 2.150 23 E HA -0.173 4.176 4.350 -0.000 0.000 0.193 23 E C 2.270 179.004 176.600 0.224 0.000 0.985 23 E CA 0.893 57.388 56.400 0.157 0.000 0.814 23 E CB -0.274 29.513 29.700 0.146 0.000 0.752 23 E HN 0.716 nan 8.360 nan 0.000 0.466 24 Q N -0.157 119.753 119.800 0.182 0.000 2.226 24 Q HA -0.138 4.202 4.340 -0.000 0.000 0.204 24 Q C 1.365 177.460 176.000 0.158 0.000 0.975 24 Q CA 1.057 56.989 55.803 0.216 0.000 0.866 24 Q CB 0.159 28.993 28.738 0.159 0.000 0.915 24 Q HN 0.264 nan 8.270 nan 0.000 0.440 25 E N 0.158 120.431 120.200 0.121 0.000 2.479 25 E HA 0.037 4.387 4.350 -0.000 0.000 0.193 25 E C 0.040 176.701 176.600 0.101 0.000 1.049 25 E CA 0.162 56.619 56.400 0.095 0.000 0.870 25 E CB 0.160 29.901 29.700 0.069 0.000 0.944 25 E HN 0.162 nan 8.360 nan 0.000 0.492 26 T N 2.454 117.087 114.554 0.131 0.000 2.822 26 T HA -0.043 4.307 4.350 -0.000 0.000 0.288 26 T C 0.281 175.053 174.700 0.121 0.000 0.991 26 T CA 0.022 62.203 62.100 0.136 0.000 1.176 26 T CB 0.266 69.257 68.868 0.205 0.000 0.951 26 T HN -0.020 nan 8.240 nan 0.000 0.526 27 L N 6.669 127.950 121.223 0.097 0.000 2.360 27 L HA 0.506 4.846 4.340 -0.000 0.000 0.276 27 L C -0.064 176.865 176.870 0.100 0.000 1.121 27 L CA 0.172 55.065 54.840 0.087 0.000 0.845 27 L CB 0.406 42.500 42.059 0.059 0.000 1.143 27 L HN 0.559 nan 8.230 nan 0.000 0.452 28 V N 2.788 122.771 119.914 0.116 0.000 3.130 28 V HA 0.691 4.811 4.120 -0.000 0.000 0.310 28 V C -0.547 175.625 176.094 0.131 0.000 1.158 28 V CA -1.069 61.302 62.300 0.119 0.000 1.029 28 V CB 2.236 34.130 31.823 0.118 0.000 1.057 28 V HN 0.691 nan 8.190 nan 0.000 0.436 29 R N 2.240 122.804 120.500 0.106 0.000 2.352 29 R HA 0.507 4.847 4.340 -0.000 0.000 0.304 29 R C -2.826 173.524 176.300 0.083 0.000 1.104 29 R CA -1.724 54.438 56.100 0.104 0.000 0.991 29 R CB 1.888 32.227 30.300 0.067 0.000 1.140 29 R HN 0.577 nan 8.270 nan 0.000 0.540 30 P HA -0.064 nan 4.420 nan 0.000 0.266 30 P C -0.584 176.727 177.300 0.019 0.000 1.195 30 P CA 0.163 63.276 63.100 0.023 0.000 0.768 30 P CB 0.679 32.358 31.700 -0.035 0.000 0.838 31 K N 4.641 125.044 120.400 0.005 0.000 2.168 31 K HA 0.120 4.440 4.320 -0.000 0.000 0.258 31 K C -1.502 175.091 176.600 -0.011 0.000 1.010 31 K CA -1.381 54.908 56.287 0.004 0.000 0.929 31 K CB -0.441 32.063 32.500 0.005 0.000 0.998 31 K HN 0.281 nan 8.250 nan 0.000 0.479 32 P HA -0.290 nan 4.420 nan 0.000 0.224 32 P C 1.137 178.417 177.300 -0.033 0.000 1.153 32 P CA 1.276 64.367 63.100 -0.016 0.000 0.947 32 P CB 0.118 31.811 31.700 -0.010 0.000 0.790 33 L N -1.668 119.533 121.223 -0.036 0.000 2.017 33 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 33 L C 2.291 179.106 176.870 -0.091 0.000 1.073 33 L CA 1.716 56.524 54.840 -0.055 0.000 0.745 33 L CB -1.606 40.427 42.059 -0.043 0.000 0.894 33 L HN -0.060 nan 8.230 nan 0.000 0.432 34 L N -1.385 119.784 121.223 -0.090 0.000 2.093 34 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 34 L C 2.266 179.041 176.870 -0.158 0.000 1.085 34 L CA 1.560 56.318 54.840 -0.136 0.000 0.755 34 L CB -0.689 41.305 42.059 -0.108 0.000 0.904 34 L HN 0.249 nan 8.230 nan 0.000 0.435 35 L N -0.234 120.924 121.223 -0.108 0.000 2.042 35 L HA -0.263 4.077 4.340 -0.000 0.000 0.210 35 L C 2.645 179.452 176.870 -0.105 0.000 1.076 35 L CA 1.974 56.757 54.840 -0.096 0.000 0.749 35 L CB -0.429 41.614 42.059 -0.027 0.000 0.893 35 L HN 0.468 nan 8.230 nan 0.000 0.432 36 K N -0.211 120.134 120.400 -0.092 0.000 2.097 36 K HA -0.230 4.090 4.320 -0.000 0.000 0.206 36 K C 2.147 178.674 176.600 -0.121 0.000 1.049 36 K CA 1.112 57.349 56.287 -0.083 0.000 0.933 36 K CB -0.115 32.347 32.500 -0.065 0.000 0.717 36 K HN 0.241 nan 8.250 nan 0.000 0.442 37 L N 1.997 123.107 121.223 -0.189 0.000 2.012 37 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 37 L C 2.102 178.813 176.870 -0.264 0.000 1.073 37 L CA 1.563 56.217 54.840 -0.310 0.000 0.748 37 L CB -1.002 40.784 42.059 -0.454 0.000 0.891 37 L HN 0.295 nan 8.230 nan 0.000 0.431 38 L N -0.177 120.894 121.223 -0.254 0.000 1.976 38 L HA -0.257 4.083 4.340 -0.000 0.000 0.209 38 L C 2.644 179.372 176.870 -0.237 0.000 1.071 38 L CA 1.574 56.246 54.840 -0.280 0.000 0.746 38 L CB -0.659 41.138 42.059 -0.437 0.000 0.890 38 L HN 0.219 nan 8.230 nan 0.000 0.432 39 K N 0.184 120.480 120.400 -0.172 0.000 2.211 39 K HA -0.151 4.169 4.320 -0.000 0.000 0.204 39 K C 2.216 178.784 176.600 -0.052 0.000 1.047 39 K CA 1.624 57.847 56.287 -0.107 0.000 0.935 39 K CB -0.249 32.216 32.500 -0.058 0.000 0.728 39 K HN 0.396 nan 8.250 nan 0.000 0.452 40 S N 0.596 116.276 115.700 -0.034 0.000 2.474 40 S HA -0.062 4.408 4.470 -0.000 0.000 0.235 40 S C 1.721 176.362 174.600 0.067 0.000 0.997 40 S CA 0.912 59.125 58.200 0.022 0.000 0.949 40 S CB -0.295 62.931 63.200 0.043 0.000 0.766 40 S HN 0.162 nan 8.310 nan 0.000 0.517 41 V N -3.020 116.937 119.914 0.072 0.000 3.483 41 V HA 0.763 4.883 4.120 -0.000 0.000 0.301 41 V C 1.398 177.583 176.094 0.151 0.000 1.389 41 V CA 0.001 62.385 62.300 0.140 0.000 1.101 41 V CB -0.713 31.244 31.823 0.224 0.000 0.971 41 V HN 0.644 nan 8.190 nan 0.000 0.434 42 G N -0.133 108.710 108.800 0.072 0.000 2.255 42 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.196 42 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.196 42 G C 0.530 175.435 174.900 0.009 0.000 0.998 42 G CA 0.036 45.195 45.100 0.098 0.000 0.656 42 G HN 1.423 nan 8.290 nan 0.000 0.490 43 A N 0.515 123.142 122.820 -0.321 0.000 2.448 43 A HA 0.568 4.888 4.320 -0.000 0.000 0.239 43 A C 1.069 178.566 177.584 -0.145 0.000 1.080 43 A CA 1.522 53.188 52.037 -0.619 0.000 0.779 43 A CB 0.089 18.446 19.000 -1.072 0.000 1.026 43 A HN 1.298 nan 8.150 nan 0.000 0.499 44 Q N -0.439 119.343 119.800 -0.029 0.000 1.986 44 Q HA 0.277 4.617 4.340 -0.000 0.000 0.225 44 Q C -0.705 175.271 176.000 -0.040 0.000 0.836 44 Q CA -0.234 55.565 55.803 -0.007 0.000 1.008 44 Q CB -0.002 28.737 28.738 0.001 0.000 1.253 44 Q HN 0.687 nan 8.270 nan 0.000 0.415 45 K N 0.085 120.421 120.400 -0.105 0.000 2.331 45 K HA 0.419 4.739 4.320 -0.000 0.000 0.238 45 K C -0.371 176.109 176.600 -0.201 0.000 1.058 45 K CA -0.772 55.340 56.287 -0.292 0.000 0.871 45 K CB 1.279 33.398 32.500 -0.635 0.000 1.292 45 K HN -0.133 nan 8.250 nan 0.000 0.470 46 D N 0.073 120.364 120.400 -0.182 0.000 2.454 46 D HA 0.059 4.699 4.640 -0.000 0.000 0.214 46 D C -0.417 175.885 176.300 0.004 0.000 1.088 46 D CA 0.667 54.669 54.000 0.005 0.000 0.855 46 D CB 0.889 41.689 40.800 0.000 0.000 1.025 46 D HN 0.339 nan 8.370 nan 0.000 0.502 47 T N 0.529 114.944 114.554 -0.232 0.000 2.807 47 T HA 0.529 4.878 4.350 -0.000 0.000 0.279 47 T C -0.825 173.667 174.700 -0.346 0.000 0.993 47 T CA -0.436 61.587 62.100 -0.127 0.000 0.970 47 T CB 1.472 70.288 68.868 -0.085 0.000 0.950 47 T HN -0.169 nan 8.240 nan 0.000 0.441 48 Y N 0.213 120.530 120.300 0.029 0.000 2.705 48 Y HA 0.642 5.191 4.550 -0.000 0.000 0.332 48 Y C 0.700 176.626 175.900 0.043 0.000 1.157 48 Y CA -1.239 56.890 58.100 0.049 0.000 1.091 48 Y CB 1.253 39.755 38.460 0.069 0.000 1.301 48 Y HN 0.668 nan 8.280 nan 0.000 0.488 49 T N -1.878 112.817 114.554 0.234 0.000 2.925 49 T HA 0.276 4.626 4.350 -0.000 0.000 0.285 49 T C 0.891 175.666 174.700 0.125 0.000 1.021 49 T CA -0.836 61.350 62.100 0.143 0.000 1.042 49 T CB 0.995 69.928 68.868 0.108 0.000 1.037 49 T HN 0.533 nan 8.240 nan 0.000 0.481 50 M N 1.009 120.652 119.600 0.072 0.000 2.106 50 M HA -0.094 4.386 4.480 -0.000 0.000 0.259 50 M C 2.183 178.479 176.300 -0.006 0.000 1.068 50 M CA 1.872 57.147 55.300 -0.041 0.000 1.100 50 M CB -1.369 31.189 32.600 -0.070 0.000 1.351 50 M HN 0.877 nan 8.290 nan 0.000 0.404 51 K N 0.340 120.789 120.400 0.081 0.000 2.113 51 K HA -0.207 4.113 4.320 -0.000 0.000 0.208 51 K C 1.752 178.413 176.600 0.101 0.000 1.047 51 K CA 1.740 58.086 56.287 0.098 0.000 0.928 51 K CB 0.044 32.601 32.500 0.095 0.000 0.716 51 K HN 0.435 nan 8.250 nan 0.000 0.446 52 E N -0.306 119.967 120.200 0.122 0.000 2.107 52 E HA -0.138 4.212 4.350 -0.000 0.000 0.191 52 E C 1.975 178.713 176.600 0.230 0.000 0.982 52 E CA 1.210 57.716 56.400 0.176 0.000 0.809 52 E CB 0.116 30.011 29.700 0.325 0.000 0.756 52 E HN 0.089 nan 8.360 nan 0.000 0.459 53 V N 1.650 121.636 119.914 0.120 0.000 2.261 53 V HA -0.272 3.848 4.120 -0.000 0.000 0.246 53 V C 2.375 178.485 176.094 0.027 0.000 1.047 53 V CA 1.526 63.824 62.300 -0.003 0.000 1.015 53 V CB -0.531 31.209 31.823 -0.137 0.000 0.642 53 V HN 0.256 nan 8.190 nan 0.000 0.446 54 L N -1.157 120.060 121.223 -0.009 0.000 2.043 54 L HA -0.232 4.108 4.340 -0.000 0.000 0.212 54 L C 2.379 179.274 176.870 0.042 0.000 1.075 54 L CA 2.037 56.875 54.840 -0.003 0.000 0.752 54 L CB -0.587 41.470 42.059 -0.004 0.000 0.891 54 L HN 0.367 nan 8.230 nan 0.000 0.432 55 F N -0.352 119.559 119.950 -0.066 0.000 2.069 55 F HA -0.315 4.212 4.527 -0.000 0.000 0.298 55 F C 2.321 178.050 175.800 -0.119 0.000 1.113 55 F CA 1.706 59.627 58.000 -0.132 0.000 1.214 55 F CB -0.384 38.456 39.000 -0.266 0.000 0.978 55 F HN -0.054 nan 8.300 nan 0.000 0.474 56 Y N -0.451 119.943 120.300 0.157 0.000 2.242 56 Y HA -0.173 4.377 4.550 0.001 0.000 0.291 56 Y C 2.199 178.079 175.900 -0.033 0.000 1.137 56 Y CA 1.127 59.259 58.100 0.054 0.000 1.181 56 Y CB -0.948 37.544 38.460 0.053 0.000 0.989 56 Y HN 0.089 nan 8.280 nan 0.000 0.527 57 L N -0.308 120.977 121.223 0.103 0.000 2.191 57 L HA -0.080 4.260 4.340 -0.000 0.000 0.212 57 L C 2.393 179.315 176.870 0.086 0.000 1.103 57 L CA 1.812 56.685 54.840 0.056 0.000 0.769 57 L CB -1.200 40.865 42.059 0.009 0.000 0.908 57 L HN 0.240 nan 8.230 nan 0.000 0.438 58 G N -1.959 106.826 108.800 -0.025 0.000 2.402 58 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.216 58 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.216 58 G C 1.412 176.249 174.900 -0.104 0.000 1.162 58 G CA 0.174 45.222 45.100 -0.086 0.000 0.777 58 G HN 0.321 nan 8.290 nan 0.000 0.539 59 Q N -0.242 119.453 119.800 -0.176 0.000 2.050 59 Q HA -0.129 4.210 4.340 -0.000 0.000 0.202 59 Q C 2.145 178.159 176.000 0.023 0.000 0.980 59 Q CA 1.180 56.920 55.803 -0.105 0.000 0.840 59 Q CB -0.809 27.891 28.738 -0.064 0.000 0.898 59 Q HN 0.603 nan 8.270 nan 0.000 0.424 60 Y N 1.375 121.657 120.300 -0.030 0.000 2.014 60 Y HA -0.293 4.257 4.550 -0.000 0.000 0.272 60 Y C 2.235 178.127 175.900 -0.014 0.000 1.164 60 Y CA 1.857 59.946 58.100 -0.018 0.000 1.114 60 Y CB -0.590 37.853 38.460 -0.029 0.000 0.961 60 Y HN 0.036 nan 8.280 nan 0.000 0.489 61 I N -0.847 119.772 120.570 0.081 0.000 2.151 61 I HA -0.402 3.768 4.170 -0.000 0.000 0.243 61 I C 2.426 178.538 176.117 -0.008 0.000 1.080 61 I CA 1.895 63.207 61.300 0.019 0.000 1.339 61 I CB -0.393 37.686 38.000 0.132 0.000 1.039 61 I HN 0.358 nan 8.210 nan 0.000 0.409 62 M N 0.268 119.890 119.600 0.036 0.000 2.117 62 M HA -0.196 4.284 4.480 -0.000 0.000 0.262 62 M C 2.496 178.808 176.300 0.020 0.000 1.065 62 M CA 2.381 57.737 55.300 0.093 0.000 1.114 62 M CB -0.691 31.924 32.600 0.025 0.000 1.361 62 M HN 0.343 nan 8.290 nan 0.000 0.408 63 T N -0.970 113.540 114.554 -0.074 0.000 2.812 63 T HA -0.119 4.231 4.350 -0.000 0.000 0.264 63 T C 1.670 176.265 174.700 -0.176 0.000 1.042 63 T CA 1.397 63.435 62.100 -0.102 0.000 1.140 63 T CB -0.144 68.668 68.868 -0.092 0.000 0.870 63 T HN 0.456 nan 8.240 nan 0.000 0.445 64 K N 0.363 120.580 120.400 -0.305 0.000 2.487 64 K HA 0.213 4.533 4.320 -0.000 0.000 0.192 64 K C 0.370 176.793 176.600 -0.294 0.000 1.027 64 K CA -0.108 55.986 56.287 -0.322 0.000 1.054 64 K CB 0.091 32.300 32.500 -0.485 0.000 0.824 64 K HN 0.353 nan 8.250 nan 0.000 0.510 65 R N 0.702 121.019 120.500 -0.305 0.000 3.416 65 R HA -0.170 4.170 4.340 -0.000 0.000 0.263 65 R C 0.448 176.383 176.300 -0.609 0.000 1.053 65 R CA 0.100 55.841 56.100 -0.598 0.000 0.705 65 R CB -2.405 27.555 30.300 -0.566 0.000 1.124 65 R HN 0.250 nan 8.270 nan 0.000 0.444 66 L N 0.397 121.420 121.223 -0.334 0.000 2.633 66 L HA -0.066 4.274 4.340 -0.000 0.000 0.235 66 L C 1.059 177.857 176.870 -0.120 0.000 1.163 66 L CA 0.534 55.262 54.840 -0.187 0.000 0.859 66 L CB -0.582 41.419 42.059 -0.096 0.000 0.973 66 L HN 0.276 nan 8.230 nan 0.000 0.451 67 Y N -1.923 118.352 120.300 -0.043 0.000 2.316 67 Y HA 0.490 5.040 4.550 -0.000 0.000 0.324 67 Y C -0.050 175.865 175.900 0.026 0.000 1.267 67 Y CA -2.364 55.715 58.100 -0.035 0.000 1.311 67 Y CB 0.173 38.604 38.460 -0.049 0.000 1.267 67 Y HN -0.132 nan 8.280 nan 0.000 0.516 68 D N 1.570 122.146 120.400 0.292 0.000 2.277 68 D HA 0.117 4.757 4.640 -0.000 0.000 0.249 68 D C 0.726 177.179 176.300 0.255 0.000 1.134 68 D CA -0.175 53.962 54.000 0.228 0.000 0.863 68 D CB 1.024 41.993 40.800 0.281 0.000 1.143 68 D HN 0.618 nan 8.370 nan 0.000 0.458 69 E N 3.349 123.659 120.200 0.183 0.000 2.049 69 E HA -0.239 4.111 4.350 -0.000 0.000 0.198 69 E C 1.553 178.219 176.600 0.109 0.000 1.007 69 E CA 1.495 58.000 56.400 0.175 0.000 0.809 69 E CB -0.109 29.645 29.700 0.091 0.000 0.749 69 E HN 0.712 nan 8.360 nan 0.000 0.450 70 K N 0.070 120.515 120.400 0.075 0.000 2.365 70 K HA -0.010 4.310 4.320 -0.000 0.000 0.197 70 K C 1.055 177.692 176.600 0.063 0.000 1.042 70 K CA 0.493 56.814 56.287 0.056 0.000 0.987 70 K CB 0.278 32.800 32.500 0.038 0.000 0.779 70 K HN -0.137 nan 8.250 nan 0.000 0.484 71 Q N 1.572 121.414 119.800 0.069 0.000 3.230 71 Q HA 0.157 4.497 4.340 -0.000 0.000 0.303 71 Q C -0.047 175.944 176.000 -0.014 0.000 0.884 71 Q CA -0.043 55.777 55.803 0.029 0.000 0.859 71 Q CB 0.984 29.722 28.738 0.000 0.000 1.432 71 Q HN 0.201 nan 8.270 nan 0.000 0.403 72 Q N -0.633 119.193 119.800 0.043 0.000 2.368 72 Q HA -0.207 4.133 4.340 -0.000 0.000 0.210 72 Q C 0.612 176.615 176.000 0.006 0.000 0.982 72 Q CA 1.754 57.569 55.803 0.020 0.000 0.884 72 Q CB -0.021 28.686 28.738 -0.052 0.000 0.933 72 Q HN 0.785 nan 8.270 nan 0.000 0.460 73 H N -2.140 116.924 119.070 -0.009 0.000 2.539 73 H HA 0.186 4.742 4.556 -0.000 0.000 0.267 73 H C 0.047 175.347 175.328 -0.047 0.000 0.982 73 H CA -0.240 55.800 56.048 -0.013 0.000 1.146 73 H CB 0.390 30.157 29.762 0.007 0.000 1.382 73 H HN -0.022 nan 8.280 nan 0.000 0.577 74 I N 2.594 122.889 120.570 -0.459 0.000 2.339 74 I HA 0.205 4.375 4.170 -0.000 0.000 0.290 74 I C -0.309 175.541 176.117 -0.445 0.000 0.994 74 I CA -0.983 60.020 61.300 -0.494 0.000 1.191 74 I CB 1.637 39.297 38.000 -0.566 0.000 1.343 74 I HN 0.048 nan 8.210 nan 0.000 0.458 75 V N 7.756 127.289 119.914 -0.635 0.000 2.481 75 V HA 0.309 4.429 4.120 -0.000 0.000 0.286 75 V C -0.782 174.920 176.094 -0.654 0.000 1.042 75 V CA -0.609 61.338 62.300 -0.589 0.000 0.928 75 V CB 1.418 32.710 31.823 -0.885 0.000 0.986 75 V HN 0.423 nan 8.190 nan 0.000 0.462 76 Y N 2.909 123.081 120.300 -0.215 0.000 2.356 76 Y HA 0.387 4.936 4.550 -0.000 0.000 0.334 76 Y C 0.782 176.629 175.900 -0.087 0.000 0.958 76 Y CA -0.773 57.249 58.100 -0.130 0.000 1.196 76 Y CB 1.391 39.789 38.460 -0.103 0.000 1.137 76 Y HN 0.797 nan 8.280 nan 0.000 0.485 77 C N -1.014 118.332 119.300 0.076 0.000 2.976 77 C HA 0.279 4.739 4.460 -0.000 0.000 0.274 77 C C 2.067 177.111 174.990 0.091 0.000 1.487 77 C CA -0.188 58.880 59.018 0.084 0.000 1.789 77 C CB -0.961 26.847 27.740 0.114 0.000 2.771 77 C HN 0.880 nan 8.230 nan 0.000 0.551 78 S N 3.326 119.088 115.700 0.102 0.000 2.392 78 S HA -0.232 4.238 4.470 -0.000 0.000 0.225 78 S C 1.133 175.766 174.600 0.054 0.000 1.041 78 S CA 2.547 60.797 58.200 0.084 0.000 1.100 78 S CB -0.481 62.769 63.200 0.084 0.000 1.029 78 S HN 0.827 nan 8.310 nan 0.000 0.424 79 N N 1.579 120.301 118.700 0.036 0.000 2.410 79 N HA 0.261 5.001 4.740 -0.000 0.000 0.231 79 N C -0.624 174.899 175.510 0.022 0.000 1.172 79 N CA 0.007 53.070 53.050 0.021 0.000 0.849 79 N CB 0.182 38.673 38.487 0.006 0.000 1.116 79 N HN 0.372 nan 8.380 nan 0.000 0.485 80 D N -0.046 120.375 120.400 0.035 0.000 2.419 80 D HA 0.095 4.735 4.640 -0.000 0.000 0.234 80 D C 0.760 177.083 176.300 0.039 0.000 1.014 80 D CA -0.673 53.354 54.000 0.045 0.000 0.919 80 D CB 1.969 42.807 40.800 0.063 0.000 1.366 80 D HN -0.096 nan 8.370 nan 0.000 0.490 81 L N 3.234 124.484 121.223 0.045 0.000 2.129 81 L HA -0.141 4.199 4.340 -0.000 0.000 0.212 81 L C 1.968 178.795 176.870 -0.071 0.000 1.087 81 L CA 1.595 56.430 54.840 -0.008 0.000 0.757 81 L CB -0.806 41.242 42.059 -0.018 0.000 0.896 81 L HN 0.546 nan 8.230 nan 0.000 0.434 82 L N -0.084 121.097 121.223 -0.070 0.000 2.046 82 L HA 0.021 4.361 4.340 -0.000 0.000 0.208 82 L C 2.407 179.175 176.870 -0.171 0.000 1.077 82 L CA 2.034 56.735 54.840 -0.232 0.000 0.747 82 L CB -1.501 40.462 42.059 -0.160 0.000 0.896 82 L HN 0.298 nan 8.230 nan 0.000 0.432 83 G N -1.061 107.728 108.800 -0.018 0.000 2.475 83 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.220 83 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.220 83 G C 1.265 176.200 174.900 0.058 0.000 1.125 83 G CA 0.996 46.132 45.100 0.060 0.000 0.755 83 G HN 0.450 nan 8.290 nan 0.000 0.565 84 D N 0.157 120.567 120.400 0.017 0.000 2.183 84 D HA 0.008 4.648 4.640 -0.000 0.000 0.203 84 D C 2.665 178.985 176.300 0.032 0.000 0.969 84 D CA 0.302 54.316 54.000 0.023 0.000 0.842 84 D CB -0.023 40.779 40.800 0.004 0.000 0.957 84 D HN 0.328 nan 8.370 nan 0.000 0.484 85 L N -0.347 120.877 121.223 0.002 0.000 2.023 85 L HA -0.086 4.254 4.340 -0.000 0.000 0.205 85 L C 2.315 179.323 176.870 0.229 0.000 1.073 85 L CA 0.739 55.607 54.840 0.047 0.000 0.745 85 L CB -0.339 41.683 42.059 -0.062 0.000 0.900 85 L HN -0.054 nan 8.230 nan 0.000 0.435 86 F N 0.454 120.382 119.950 -0.035 0.000 2.234 86 F HA 0.106 4.633 4.527 -0.000 0.000 0.296 86 F C 1.974 177.767 175.800 -0.013 0.000 1.089 86 F CA 0.836 58.805 58.000 -0.051 0.000 1.343 86 F CB -1.138 37.822 39.000 -0.067 0.000 1.040 86 F HN 0.252 nan 8.300 nan 0.000 0.498 87 G N 0.377 109.305 108.800 0.214 0.000 2.132 87 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.228 87 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.228 87 G C -0.129 174.850 174.900 0.132 0.000 1.000 87 G CA 0.234 45.411 45.100 0.130 0.000 0.693 87 G HN 0.708 nan 8.290 nan 0.000 0.515 88 V N -3.889 116.138 119.914 0.187 0.000 3.078 88 V HA 0.932 5.052 4.120 -0.000 0.000 0.311 88 V C -1.499 174.706 176.094 0.185 0.000 1.138 88 V CA -1.208 61.198 62.300 0.177 0.000 1.007 88 V CB 2.085 34.033 31.823 0.208 0.000 1.045 88 V HN -0.012 nan 8.190 nan 0.000 0.432 89 P HA 0.145 nan 4.420 nan 0.000 0.230 89 P C 0.337 177.700 177.300 0.104 0.000 1.168 89 P CA 1.095 64.272 63.100 0.129 0.000 0.793 89 P CB 0.487 32.255 31.700 0.114 0.000 0.851 90 S N -0.647 115.100 115.700 0.079 0.000 2.578 90 S HA 0.648 5.118 4.470 -0.000 0.000 0.272 90 S C -1.101 173.521 174.600 0.036 0.000 1.145 90 S CA -0.877 57.251 58.200 -0.119 0.000 0.835 90 S CB 0.910 63.859 63.200 -0.418 0.000 1.104 90 S HN 0.125 nan 8.310 nan 0.000 0.458 91 F N -1.367 118.533 119.950 -0.084 0.000 2.711 91 F HA 0.879 5.405 4.527 -0.000 0.000 0.313 91 F C -0.642 175.138 175.800 -0.033 0.000 1.141 91 F CA -0.852 57.136 58.000 -0.020 0.000 0.941 91 F CB 1.234 40.268 39.000 0.057 0.000 1.349 91 F HN 0.729 nan 8.300 nan 0.000 0.464 92 S N 0.568 116.412 115.700 0.240 0.000 2.451 92 S HA 0.478 4.948 4.470 -0.000 0.000 0.301 92 S C 0.584 175.399 174.600 0.359 0.000 1.116 92 S CA -0.178 58.143 58.200 0.202 0.000 1.093 92 S CB 1.361 64.710 63.200 0.249 0.000 1.017 92 S HN 1.450 nan 8.310 nan 0.000 0.482 93 V N 3.655 123.743 119.914 0.290 0.000 3.444 93 V HA 0.168 4.288 4.120 -0.000 0.000 0.271 93 V C 1.432 177.706 176.094 0.298 0.000 1.188 93 V CA 0.968 63.446 62.300 0.296 0.000 1.168 93 V CB -0.948 30.995 31.823 0.200 0.000 0.810 93 V HN 0.816 nan 8.190 nan 0.000 0.500 94 K N 0.647 121.226 120.400 0.298 0.000 2.314 94 K HA 0.154 4.474 4.320 -0.000 0.000 0.198 94 K C 0.543 177.310 176.600 0.280 0.000 1.045 94 K CA 0.491 56.933 56.287 0.258 0.000 0.988 94 K CB 0.161 32.718 32.500 0.095 0.000 0.783 94 K HN 0.601 nan 8.250 nan 0.000 0.484 95 E N 1.365 121.730 120.200 0.275 0.000 1.964 95 E HA 0.068 4.418 4.350 -0.000 0.000 0.264 95 E C 0.099 176.853 176.600 0.257 0.000 1.120 95 E CA -0.151 56.368 56.400 0.198 0.000 1.061 95 E CB 0.213 29.995 29.700 0.138 0.000 1.190 95 E HN 0.348 nan 8.360 nan 0.000 0.459 96 H N 0.801 119.893 119.070 0.037 0.000 2.319 96 H HA -0.171 4.385 4.556 0.000 0.000 0.299 96 H C 2.209 177.544 175.328 0.011 0.000 1.092 96 H CA 0.856 56.924 56.048 0.033 0.000 1.302 96 H CB 0.256 30.004 29.762 -0.024 0.000 1.373 96 H HN 0.149 nan 8.280 nan 0.000 0.497 97 R N 2.035 122.594 120.500 0.098 0.000 2.091 97 R HA -0.111 4.228 4.340 -0.000 0.000 0.238 97 R C 1.938 178.279 176.300 0.068 0.000 1.136 97 R CA 1.570 57.696 56.100 0.043 0.000 0.959 97 R CB -0.221 30.086 30.300 0.012 0.000 0.856 97 R HN 0.275 nan 8.270 nan 0.000 0.437 98 K N -0.245 120.175 120.400 0.033 0.000 2.057 98 K HA -0.059 4.261 4.320 -0.000 0.000 0.206 98 K C 2.206 178.714 176.600 -0.152 0.000 1.050 98 K CA 1.699 57.965 56.287 -0.034 0.000 0.935 98 K CB -0.252 32.233 32.500 -0.025 0.000 0.715 98 K HN 0.203 nan 8.250 nan 0.000 0.439 99 I N 0.197 120.670 120.570 -0.162 0.000 2.208 99 I HA -0.315 3.855 4.170 -0.000 0.000 0.245 99 I C 2.139 178.051 176.117 -0.343 0.000 1.097 99 I CA 1.362 62.421 61.300 -0.401 0.000 1.363 99 I CB -0.284 37.575 38.000 -0.236 0.000 1.051 99 I HN 0.115 nan 8.210 nan 0.000 0.413 100 Y N 1.273 121.412 120.300 -0.267 0.000 2.081 100 Y HA -0.348 4.202 4.550 0.000 0.000 0.280 100 Y C 3.147 178.899 175.900 -0.246 0.000 1.163 100 Y CA 2.289 60.216 58.100 -0.288 0.000 1.135 100 Y CB -1.104 37.280 38.460 -0.128 0.000 0.970 100 Y HN 0.324 nan 8.280 nan 0.000 0.498 101 T N -2.166 112.456 114.554 0.113 0.000 2.881 101 T HA -0.280 4.070 4.350 -0.000 0.000 0.270 101 T C 1.943 176.618 174.700 -0.042 0.000 1.068 101 T CA 1.583 63.785 62.100 0.169 0.000 1.131 101 T CB -0.453 68.478 68.868 0.104 0.000 0.871 101 T HN 0.376 nan 8.240 nan 0.000 0.479 102 M N 0.056 119.485 119.600 -0.285 0.000 2.200 102 M HA 0.226 4.706 4.480 -0.000 0.000 0.265 102 M C 1.997 178.041 176.300 -0.427 0.000 1.066 102 M CA 1.419 56.418 55.300 -0.501 0.000 1.127 102 M CB -0.180 31.772 32.600 -1.080 0.000 1.379 102 M HN 0.292 nan 8.290 nan 0.000 0.420 103 I N -1.479 118.829 120.570 -0.437 0.000 2.353 103 I HA -0.269 3.901 4.170 -0.000 0.000 0.248 103 I C 1.704 177.718 176.117 -0.173 0.000 1.119 103 I CA 1.143 62.288 61.300 -0.258 0.000 1.417 103 I CB -0.456 37.294 38.000 -0.417 0.000 1.078 103 I HN 0.262 nan 8.210 nan 0.000 0.421 104 Y N 1.064 121.292 120.300 -0.120 0.000 2.241 104 Y HA -0.234 4.316 4.550 -0.000 0.000 0.286 104 Y C 2.639 178.514 175.900 -0.041 0.000 1.166 104 Y CA 0.980 59.041 58.100 -0.065 0.000 1.203 104 Y CB -0.200 38.238 38.460 -0.036 0.000 0.977 104 Y HN 0.055 nan 8.280 nan 0.000 0.529 105 R N -0.058 120.507 120.500 0.108 0.000 2.235 105 R HA -0.091 4.249 4.340 -0.000 0.000 0.213 105 R C 0.471 176.802 176.300 0.051 0.000 1.059 105 R CA 1.043 57.182 56.100 0.065 0.000 0.997 105 R CB -0.267 30.056 30.300 0.038 0.000 0.884 105 R HN 0.373 nan 8.270 nan 0.000 0.462 106 N N 0.331 119.057 118.700 0.043 0.000 2.295 106 N HA 0.107 4.847 4.740 -0.000 0.000 0.221 106 N C -0.976 174.545 175.510 0.018 0.000 1.129 106 N CA 0.001 53.067 53.050 0.027 0.000 0.836 106 N CB 0.481 38.983 38.487 0.023 0.000 1.040 106 N HN 0.027 nan 8.380 nan 0.000 0.494 107 L N -5.011 116.238 121.223 0.042 0.000 2.892 107 L HA 0.688 5.028 4.340 -0.000 0.000 0.269 107 L C -1.187 175.725 176.870 0.070 0.000 1.058 107 L CA -1.303 53.567 54.840 0.049 0.000 0.923 107 L CB 0.916 43.001 42.059 0.043 0.000 1.518 107 L HN -0.336 nan 8.230 nan 0.000 0.402 108 V N 0.941 120.895 119.914 0.067 0.000 2.448 108 V HA 0.554 4.674 4.120 -0.000 0.000 0.295 108 V C -0.190 175.949 176.094 0.076 0.000 1.025 108 V CA -0.759 61.577 62.300 0.061 0.000 0.859 108 V CB 1.759 33.607 31.823 0.041 0.000 0.988 108 V HN 0.620 nan 8.190 nan 0.000 0.431 109 V N 5.969 125.929 119.914 0.075 0.000 2.446 109 V HA 0.101 4.221 4.120 -0.000 0.000 0.276 109 V C 0.373 176.499 176.094 0.053 0.000 1.030 109 V CA -0.143 62.206 62.300 0.081 0.000 1.033 109 V CB 1.376 33.234 31.823 0.058 0.000 0.993 109 V HN 0.632 nan 8.190 nan 0.000 0.477 110 V N 7.045 126.994 119.914 0.058 0.000 2.446 110 V HA 0.122 4.242 4.120 -0.000 0.000 0.276 110 V C 0.756 176.870 176.094 0.034 0.000 1.030 110 V CA -0.185 62.139 62.300 0.041 0.000 1.033 110 V CB 0.183 32.030 31.823 0.040 0.000 0.993 110 V HN 0.843 nan 8.190 nan 0.000 0.477 111 N N 0.000 118.714 118.700 0.023 0.000 1.763 111 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 111 N CA 0.000 53.060 53.050 0.017 0.000 0.885 111 N CB 0.000 38.493 38.487 0.010 0.000 1.341 111 N HN 0.000 nan 8.380 nan 0.000 0.667