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 2wa9_1_B DATA FIRST_RESID 23 DATA SEQUENCE KPPSMYKVIL VNDDYTPMEF VIDVLQKFFS YDVERATQLM LAVHYQGKAI DATA SEQUENCE CGVFTAEVAE TKVAMVNKYA RENEHPLLCT LEKAGA 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 23 K HA 0.000 nan 4.320 nan 0.000 0.191 23 K C 0.000 176.610 176.600 0.017 0.000 0.988 23 K CA 0.000 56.295 56.287 0.014 0.000 0.838 23 K CB 0.000 32.507 32.500 0.012 0.000 1.064 24 P HA 0.601 nan 4.420 nan 0.000 0.339 24 P C -2.667 174.653 177.300 0.033 0.000 1.185 24 P CA -0.581 62.532 63.100 0.022 0.000 0.767 24 P CB -0.703 31.007 31.700 0.017 0.000 1.732 25 P HA 0.435 nan 4.420 nan 0.000 0.288 25 P C -0.886 176.452 177.300 0.062 0.000 1.267 25 P CA -0.302 62.831 63.100 0.056 0.000 0.815 25 P CB 0.679 32.412 31.700 0.055 0.000 0.989 26 S N 3.043 118.805 115.700 0.104 0.000 2.439 26 S HA 0.327 4.796 4.470 -0.001 0.000 0.282 26 S C 0.102 174.796 174.600 0.157 0.000 1.170 26 S CA -0.487 57.783 58.200 0.117 0.000 1.054 26 S CB -0.017 63.333 63.200 0.249 0.000 0.956 26 S HN 0.305 nan 8.310 nan 0.000 0.490 27 M N 3.458 123.070 119.600 0.020 0.000 2.249 27 M HA 0.401 4.880 4.480 -0.001 0.000 0.351 27 M C -0.952 175.301 176.300 -0.078 0.000 1.180 27 M CA -0.459 54.865 55.300 0.041 0.000 1.127 27 M CB 0.142 32.734 32.600 -0.012 0.000 1.546 27 M HN 0.551 nan 8.290 nan 0.000 0.461 28 Y N 1.027 121.375 120.300 0.079 0.000 2.373 28 Y HA 0.335 4.884 4.550 -0.000 0.000 0.336 28 Y C -0.073 175.901 175.900 0.122 0.000 0.979 28 Y CA -0.819 57.338 58.100 0.095 0.000 1.080 28 Y CB 1.603 40.127 38.460 0.108 0.000 1.190 28 Y HN 0.512 nan 8.280 nan 0.000 0.446 29 K N 2.580 123.083 120.400 0.171 0.000 2.379 29 K HA 0.328 4.648 4.320 -0.001 0.000 0.284 29 K C -0.833 175.917 176.600 0.251 0.000 1.044 29 K CA -0.232 56.152 56.287 0.162 0.000 0.974 29 K CB 0.640 33.194 32.500 0.090 0.000 0.962 29 K HN 0.301 nan 8.250 nan 0.000 0.474 30 V N 6.142 126.243 119.914 0.312 0.000 2.318 30 V HA 0.277 4.396 4.120 -0.001 0.000 0.271 30 V C -0.019 176.217 176.094 0.236 0.000 1.030 30 V CA -0.500 62.001 62.300 0.335 0.000 0.844 30 V CB 0.190 32.332 31.823 0.531 0.000 1.015 30 V HN 0.593 nan 8.190 nan 0.000 0.460 31 I N 5.386 126.054 120.570 0.164 0.000 2.562 31 I HA 0.484 4.653 4.170 -0.001 0.000 0.301 31 I C -0.722 175.445 176.117 0.084 0.000 1.003 31 I CA -0.829 60.530 61.300 0.098 0.000 1.127 31 I CB 2.074 40.122 38.000 0.080 0.000 1.304 31 I HN 0.346 nan 8.210 nan 0.000 0.446 32 L N 6.253 127.504 121.223 0.046 0.000 2.333 32 L HA 0.565 4.904 4.340 -0.001 0.000 0.280 32 L C -0.665 176.230 176.870 0.040 0.000 1.004 32 L CA -0.453 54.415 54.840 0.046 0.000 0.820 32 L CB 1.839 43.904 42.059 0.009 0.000 1.247 32 L HN 0.246 nan 8.230 nan 0.000 0.416 33 V N 3.255 123.202 119.914 0.054 0.000 2.513 33 V HA 0.474 4.594 4.120 -0.001 0.000 0.299 33 V C 0.023 176.142 176.094 0.042 0.000 1.035 33 V CA -1.040 61.285 62.300 0.043 0.000 0.889 33 V CB 1.665 33.515 31.823 0.044 0.000 0.988 33 V HN 0.770 nan 8.190 nan 0.000 0.440 34 N N 2.932 121.643 118.700 0.019 0.000 2.508 34 N HA 0.379 5.118 4.740 -0.001 0.000 0.264 34 N C -0.858 174.658 175.510 0.010 0.000 1.216 34 N CA 0.013 53.065 53.050 0.004 0.000 0.943 34 N CB 0.765 39.225 38.487 -0.045 0.000 1.113 34 N HN 1.018 nan 8.380 nan 0.000 0.447 35 D N -0.574 119.834 120.400 0.014 0.000 2.736 35 D HA 0.244 4.883 4.640 -0.001 0.000 0.223 35 D C -0.836 175.425 176.300 -0.065 0.000 1.231 35 D CA -0.688 53.324 54.000 0.020 0.000 0.818 35 D CB 0.679 41.549 40.800 0.117 0.000 1.587 35 D HN 0.208 nan 8.370 nan 0.000 0.463 36 D N 0.152 120.407 120.400 -0.243 0.000 2.390 36 D HA -0.018 4.621 4.640 -0.001 0.000 0.235 36 D C 0.084 175.970 176.300 -0.690 0.000 1.040 36 D CA 0.904 54.589 54.000 -0.524 0.000 0.923 36 D CB -0.028 40.303 40.800 -0.782 0.000 0.886 36 D HN 0.444 nan 8.370 nan 0.000 0.532 37 Y N -0.619 119.694 120.300 0.021 0.000 2.652 37 Y HA 0.128 4.678 4.550 -0.001 0.000 0.275 37 Y C 1.078 176.982 175.900 0.007 0.000 1.133 37 Y CA -0.132 57.981 58.100 0.021 0.000 1.246 37 Y CB -0.147 38.330 38.460 0.027 0.000 1.334 37 Y HN -0.282 nan 8.280 nan 0.000 0.493 38 T N 4.933 119.555 114.554 0.113 0.000 2.817 38 T HA 0.153 4.502 4.350 -0.001 0.000 0.295 38 T C -2.402 172.264 174.700 -0.056 0.000 0.958 38 T CA -0.981 61.102 62.100 -0.029 0.000 1.157 38 T CB 0.422 69.323 68.868 0.055 0.000 0.898 38 T HN -0.118 nan 8.240 nan 0.000 0.536 39 P HA 0.089 nan 4.420 nan 0.000 0.266 39 P C 0.878 178.181 177.300 0.006 0.000 1.193 39 P CA 0.046 63.108 63.100 -0.063 0.000 0.770 39 P CB 0.463 32.115 31.700 -0.080 0.000 0.836 40 M N 0.910 120.501 119.600 -0.014 0.000 2.175 40 M HA -0.141 4.338 4.480 -0.001 0.000 0.264 40 M C 1.679 177.995 176.300 0.027 0.000 1.063 40 M CA 1.547 56.840 55.300 -0.013 0.000 1.119 40 M CB -0.430 32.125 32.600 -0.075 0.000 1.377 40 M HN 0.365 nan 8.290 nan 0.000 0.415 41 E N 0.230 120.456 120.200 0.043 0.000 2.085 41 E HA -0.216 4.134 4.350 -0.001 0.000 0.194 41 E C 1.838 178.503 176.600 0.109 0.000 0.994 41 E CA 1.451 57.892 56.400 0.068 0.000 0.801 41 E CB -0.618 29.129 29.700 0.079 0.000 0.743 41 E HN 0.489 nan 8.360 nan 0.000 0.453 42 F N 1.473 121.414 119.950 -0.015 0.000 2.146 42 F HA -0.173 4.354 4.527 -0.001 0.000 0.298 42 F C 2.284 178.137 175.800 0.088 0.000 1.096 42 F CA 0.859 58.873 58.000 0.024 0.000 1.275 42 F CB -0.166 38.752 39.000 -0.137 0.000 1.008 42 F HN -0.214 nan 8.300 nan 0.000 0.480 43 V N 0.694 120.650 119.914 0.070 0.000 2.392 43 V HA -0.321 3.799 4.120 -0.001 0.000 0.249 43 V C 2.429 178.499 176.094 -0.040 0.000 1.059 43 V CA 2.069 64.369 62.300 -0.000 0.000 1.051 43 V CB -0.648 31.206 31.823 0.052 0.000 0.658 43 V HN 0.365 nan 8.190 nan 0.000 0.455 44 I N 0.153 120.713 120.570 -0.017 0.000 2.226 44 I HA -0.235 3.935 4.170 -0.001 0.000 0.245 44 I C 2.424 178.533 176.117 -0.013 0.000 1.100 44 I CA 1.810 63.106 61.300 -0.005 0.000 1.374 44 I CB -0.409 37.596 38.000 0.008 0.000 1.057 44 I HN 0.368 nan 8.210 nan 0.000 0.413 45 D N 0.829 121.198 120.400 -0.052 0.000 2.103 45 D HA -0.173 4.466 4.640 -0.001 0.000 0.190 45 D C 2.245 178.494 176.300 -0.086 0.000 0.997 45 D CA 1.543 55.506 54.000 -0.061 0.000 0.833 45 D CB -0.196 40.574 40.800 -0.051 0.000 0.961 45 D HN 0.075 nan 8.370 nan 0.000 0.447 46 V N 0.583 120.412 119.914 -0.142 0.000 2.250 46 V HA -0.272 3.847 4.120 -0.001 0.000 0.250 46 V C 2.823 179.105 176.094 0.312 0.000 1.060 46 V CA 1.678 64.040 62.300 0.103 0.000 1.030 46 V CB -0.540 31.293 31.823 0.017 0.000 0.643 46 V HN 0.288 nan 8.190 nan 0.000 0.445 47 L N -0.732 120.611 121.223 0.200 0.000 2.083 47 L HA -0.217 4.122 4.340 -0.001 0.000 0.209 47 L C 2.669 179.750 176.870 0.352 0.000 1.083 47 L CA 1.565 56.586 54.840 0.302 0.000 0.752 47 L CB -0.523 41.602 42.059 0.111 0.000 0.899 47 L HN 0.407 nan 8.230 nan 0.000 0.433 48 Q N -0.460 119.437 119.800 0.161 0.000 2.137 48 Q HA -0.193 4.147 4.340 -0.001 0.000 0.198 48 Q C 2.109 178.085 176.000 -0.039 0.000 0.960 48 Q CA 1.014 56.864 55.803 0.078 0.000 0.847 48 Q CB 0.038 28.791 28.738 0.024 0.000 0.915 48 Q HN 0.408 nan 8.270 nan 0.000 0.448 49 K N -0.147 120.153 120.400 -0.165 0.000 2.137 49 K HA -0.028 4.291 4.320 -0.001 0.000 0.202 49 K C 0.922 177.111 176.600 -0.686 0.000 1.052 49 K CA 0.848 56.807 56.287 -0.547 0.000 0.961 49 K CB 0.304 32.218 32.500 -0.977 0.000 0.741 49 K HN 0.054 nan 8.250 nan 0.000 0.452 50 F N -1.752 118.116 119.950 -0.138 0.000 2.706 50 F HA 0.230 4.756 4.527 -0.002 0.000 0.308 50 F C 0.567 176.001 175.800 -0.609 0.000 1.095 50 F CA -0.237 57.539 58.000 -0.373 0.000 1.244 50 F CB 0.741 39.475 39.000 -0.443 0.000 1.063 50 F HN -0.091 nan 8.300 nan 0.000 0.582 51 F N -1.535 118.438 119.950 0.037 0.000 2.871 51 F HA 0.201 4.728 4.527 0.000 0.000 0.344 51 F C 1.305 176.954 175.800 -0.253 0.000 1.078 51 F CA -0.203 57.763 58.000 -0.058 0.000 1.149 51 F CB -0.029 39.014 39.000 0.071 0.000 1.087 51 F HN -0.238 nan 8.300 nan 0.000 0.557 52 S N -0.031 115.670 115.700 0.001 0.000 3.445 52 S HA -0.265 4.205 4.470 -0.001 0.000 0.319 52 S C -0.127 174.451 174.600 -0.035 0.000 1.209 52 S CA 0.291 58.462 58.200 -0.047 0.000 0.934 52 S CB -2.360 60.792 63.200 -0.081 0.000 0.999 52 S HN 0.335 nan 8.310 nan 0.000 0.582 53 Y N 2.923 123.295 120.300 0.120 0.000 2.480 53 Y HA 0.283 4.833 4.550 -0.000 0.000 0.338 53 Y C 1.089 177.013 175.900 0.039 0.000 1.220 53 Y CA -0.500 57.646 58.100 0.076 0.000 1.430 53 Y CB 0.416 38.915 38.460 0.065 0.000 1.311 53 Y HN 0.372 nan 8.280 nan 0.000 0.575 54 D N -0.080 120.450 120.400 0.218 0.000 2.383 54 D HA 0.042 4.682 4.640 -0.001 0.000 0.248 54 D C 0.997 177.353 176.300 0.092 0.000 1.170 54 D CA -0.379 53.690 54.000 0.115 0.000 0.977 54 D CB 0.812 41.660 40.800 0.080 0.000 1.120 54 D HN 0.296 nan 8.370 nan 0.000 0.481 55 V N 0.787 120.734 119.914 0.054 0.000 2.380 55 V HA -0.289 3.830 4.120 -0.001 0.000 0.251 55 V C 2.259 178.365 176.094 0.019 0.000 1.063 55 V CA 2.080 64.401 62.300 0.034 0.000 1.055 55 V CB -1.125 30.712 31.823 0.023 0.000 0.657 55 V HN 0.582 nan 8.190 nan 0.000 0.455 56 E N 0.365 120.577 120.200 0.020 0.000 2.007 56 E HA -0.180 4.170 4.350 -0.001 0.000 0.194 56 E C 2.529 179.117 176.600 -0.019 0.000 0.999 56 E CA 1.170 57.572 56.400 0.004 0.000 0.811 56 E CB -0.303 29.402 29.700 0.009 0.000 0.762 56 E HN 0.466 nan 8.360 nan 0.000 0.450 57 R N 0.713 121.201 120.500 -0.020 0.000 2.091 57 R HA -0.117 4.223 4.340 -0.001 0.000 0.238 57 R C 2.377 178.564 176.300 -0.188 0.000 1.136 57 R CA 1.215 57.251 56.100 -0.107 0.000 0.959 57 R CB -0.980 29.255 30.300 -0.109 0.000 0.856 57 R HN 0.199 nan 8.270 nan 0.000 0.437 58 A N 0.707 123.459 122.820 -0.113 0.000 1.958 58 A HA -0.204 4.116 4.320 -0.001 0.000 0.221 58 A C 2.239 179.771 177.584 -0.087 0.000 1.178 58 A CA 2.362 54.339 52.037 -0.100 0.000 0.642 58 A CB -0.823 18.180 19.000 0.005 0.000 0.816 58 A HN 0.397 nan 8.150 nan 0.000 0.453 59 T N -0.813 113.708 114.554 -0.056 0.000 2.812 59 T HA -0.095 4.254 4.350 -0.001 0.000 0.264 59 T C 2.046 176.723 174.700 -0.038 0.000 1.042 59 T CA 1.542 63.621 62.100 -0.035 0.000 1.140 59 T CB -0.233 68.624 68.868 -0.018 0.000 0.870 59 T HN 0.506 nan 8.240 nan 0.000 0.445 60 Q N 0.794 120.556 119.800 -0.062 0.000 2.014 60 Q HA -0.058 4.282 4.340 -0.001 0.000 0.207 60 Q C 2.225 178.186 176.000 -0.065 0.000 0.993 60 Q CA 1.310 57.076 55.803 -0.062 0.000 0.850 60 Q CB -0.783 27.900 28.738 -0.092 0.000 0.916 60 Q HN 0.256 nan 8.270 nan 0.000 0.417 61 L N -0.116 121.028 121.223 -0.132 0.000 2.079 61 L HA -0.158 4.182 4.340 -0.001 0.000 0.210 61 L C 2.131 178.962 176.870 -0.065 0.000 1.081 61 L CA 1.699 56.456 54.840 -0.138 0.000 0.752 61 L CB -1.001 40.902 42.059 -0.260 0.000 0.896 61 L HN 0.441 nan 8.230 nan 0.000 0.433 62 M N -1.159 118.411 119.600 -0.051 0.000 2.059 62 M HA -0.201 4.278 4.480 -0.001 0.000 0.259 62 M C 2.153 178.484 176.300 0.053 0.000 1.072 62 M CA 1.884 57.179 55.300 -0.008 0.000 1.117 62 M CB -0.510 32.081 32.600 -0.015 0.000 1.320 62 M HN 0.140 nan 8.290 nan 0.000 0.408 63 L N 0.862 122.139 121.223 0.089 0.000 2.081 63 L HA -0.183 4.157 4.340 -0.001 0.000 0.212 63 L C 2.899 179.946 176.870 0.294 0.000 1.080 63 L CA 2.164 57.155 54.840 0.251 0.000 0.754 63 L CB -2.410 39.785 42.059 0.227 0.000 0.893 63 L HN 0.412 nan 8.230 nan 0.000 0.433 64 A N -0.558 122.343 122.820 0.134 0.000 1.865 64 A HA -0.170 4.149 4.320 -0.001 0.000 0.217 64 A C 2.461 180.089 177.584 0.075 0.000 1.191 64 A CA 2.049 54.141 52.037 0.093 0.000 0.623 64 A CB -0.894 18.116 19.000 0.017 0.000 0.826 64 A HN 0.223 nan 8.150 nan 0.000 0.444 65 V N -0.053 119.888 119.914 0.044 0.000 2.287 65 V HA -0.320 3.800 4.120 -0.001 0.000 0.248 65 V C 2.530 178.633 176.094 0.016 0.000 1.053 65 V CA 2.295 64.611 62.300 0.026 0.000 1.027 65 V CB -1.123 30.713 31.823 0.022 0.000 0.646 65 V HN 0.785 nan 8.190 nan 0.000 0.447 66 H N -1.331 117.685 119.070 -0.089 0.000 2.353 66 H HA -0.186 4.370 4.556 -0.001 0.000 0.300 66 H C 2.180 177.290 175.328 -0.363 0.000 1.090 66 H CA 2.494 58.385 56.048 -0.261 0.000 1.327 66 H CB 0.118 29.645 29.762 -0.391 0.000 1.383 66 H HN 0.530 nan 8.280 nan 0.000 0.508 67 Y N -0.216 120.063 120.300 -0.035 0.000 2.522 67 Y HA 0.102 4.651 4.550 -0.001 0.000 0.277 67 Y C 2.671 178.531 175.900 -0.067 0.000 1.104 67 Y CA 0.123 58.175 58.100 -0.079 0.000 1.260 67 Y CB 0.290 38.752 38.460 0.003 0.000 1.151 67 Y HN 0.128 nan 8.280 nan 0.000 0.539 68 Q N -0.845 119.014 119.800 0.099 0.000 2.402 68 Q HA 0.155 4.495 4.340 -0.001 0.000 0.206 68 Q C 1.391 177.393 176.000 0.003 0.000 0.919 68 Q CA 0.753 56.582 55.803 0.045 0.000 0.923 68 Q CB 0.490 29.253 28.738 0.042 0.000 1.048 68 Q HN 0.659 nan 8.270 nan 0.000 0.515 69 G N 1.966 110.752 108.800 -0.023 0.000 2.194 69 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.236 69 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.236 69 G C 0.042 174.935 174.900 -0.013 0.000 0.987 69 G CA 0.503 45.581 45.100 -0.037 0.000 0.635 69 G HN 0.345 nan 8.290 nan 0.000 0.520 70 K N -1.759 118.641 120.400 -0.000 0.000 2.685 70 K HA 0.742 5.061 4.320 -0.001 0.000 0.290 70 K C -1.208 175.395 176.600 0.004 0.000 1.018 70 K CA -0.476 55.816 56.287 0.007 0.000 0.860 70 K CB 0.988 33.497 32.500 0.014 0.000 1.498 70 K HN 1.662 nan 8.250 nan 0.000 0.390 71 A N 1.901 124.719 122.820 -0.003 0.000 2.465 71 A HA 0.535 4.855 4.320 -0.001 0.000 0.292 71 A C -1.006 176.566 177.584 -0.021 0.000 1.041 71 A CA -0.910 51.115 52.037 -0.021 0.000 0.718 71 A CB 0.721 19.693 19.000 -0.046 0.000 1.266 71 A HN 0.652 nan 8.150 nan 0.000 0.403 72 I N 2.920 123.484 120.570 -0.010 0.000 2.483 72 I HA 0.000 4.170 4.170 -0.001 0.000 0.291 72 I C 1.155 177.266 176.117 -0.010 0.000 1.112 72 I CA -0.365 60.943 61.300 0.014 0.000 1.350 72 I CB 0.301 38.315 38.000 0.023 0.000 1.419 72 I HN 0.761 nan 8.210 nan 0.000 0.523 73 C N 4.465 123.748 119.300 -0.028 0.000 2.462 73 C HA 0.111 4.571 4.460 -0.001 0.000 0.278 73 C C 1.346 176.440 174.990 0.174 0.000 1.253 73 C CA 0.664 59.605 59.018 -0.128 0.000 1.713 73 C CB -1.071 26.286 27.740 -0.638 0.000 2.049 73 C HN 0.932 nan 8.230 nan 0.000 0.477 74 G N -1.368 107.631 108.800 0.332 0.000 2.692 74 G HA2 0.562 4.521 3.960 -0.001 0.000 0.291 74 G HA3 0.562 4.521 3.960 -0.001 0.000 0.291 74 G C -1.915 172.976 174.900 -0.016 0.000 1.423 74 G CA -0.116 45.122 45.100 0.230 0.000 0.843 74 G HN -0.000 nan 8.290 nan 0.000 0.486 75 V N 0.777 120.416 119.914 -0.459 0.000 2.444 75 V HA 0.704 4.823 4.120 -0.001 0.000 0.294 75 V C -0.947 174.793 176.094 -0.589 0.000 1.022 75 V CA -0.429 61.698 62.300 -0.288 0.000 0.850 75 V CB 0.637 32.379 31.823 -0.135 0.000 0.992 75 V HN 0.580 nan 8.190 nan 0.000 0.426 76 F N 1.081 121.107 119.950 0.127 0.000 2.664 76 F HA 0.664 5.190 4.527 -0.000 0.000 0.329 76 F C 0.808 176.684 175.800 0.126 0.000 1.090 76 F CA -0.864 57.199 58.000 0.104 0.000 0.978 76 F CB 1.824 40.875 39.000 0.086 0.000 1.378 76 F HN 0.494 nan 8.300 nan 0.000 0.495 77 T N -0.980 113.753 114.554 0.298 0.000 2.868 77 T HA 0.473 4.822 4.350 -0.001 0.000 0.292 77 T C 1.101 175.927 174.700 0.210 0.000 1.028 77 T CA -0.174 62.060 62.100 0.224 0.000 1.059 77 T CB 1.331 70.286 68.868 0.144 0.000 0.991 77 T HN 0.809 nan 8.240 nan 0.000 0.531 78 A N 1.458 124.397 122.820 0.197 0.000 1.883 78 A HA -0.287 4.032 4.320 -0.001 0.000 0.222 78 A C 2.239 179.775 177.584 -0.080 0.000 1.339 78 A CA 2.560 54.578 52.037 -0.033 0.000 0.692 78 A CB -1.562 17.424 19.000 -0.025 0.000 0.845 78 A HN 1.022 nan 8.150 nan 0.000 0.467 79 E N -1.057 119.125 120.200 -0.030 0.000 2.058 79 E HA -0.131 4.218 4.350 -0.001 0.000 0.194 79 E C 2.043 178.609 176.600 -0.057 0.000 0.997 79 E CA 1.413 57.785 56.400 -0.046 0.000 0.801 79 E CB -0.246 29.439 29.700 -0.025 0.000 0.746 79 E HN 0.427 nan 8.360 nan 0.000 0.450 80 V N 1.017 120.914 119.914 -0.027 0.000 2.343 80 V HA -0.282 3.837 4.120 -0.001 0.000 0.247 80 V C 2.274 178.272 176.094 -0.160 0.000 1.051 80 V CA 1.818 64.069 62.300 -0.083 0.000 1.036 80 V CB -0.740 31.074 31.823 -0.016 0.000 0.654 80 V HN 0.340 nan 8.190 nan 0.000 0.451 81 A N -0.557 122.234 122.820 -0.048 0.000 1.930 81 A HA -0.211 4.108 4.320 -0.001 0.000 0.217 81 A C 2.205 179.732 177.584 -0.096 0.000 1.175 81 A CA 1.717 53.735 52.037 -0.033 0.000 0.627 81 A CB -0.413 18.670 19.000 0.138 0.000 0.815 81 A HN 0.604 nan 8.150 nan 0.000 0.443 82 E N -0.740 119.388 120.200 -0.120 0.000 2.017 82 E HA -0.148 4.201 4.350 -0.001 0.000 0.193 82 E C 2.119 178.649 176.600 -0.116 0.000 0.997 82 E CA 1.717 58.046 56.400 -0.118 0.000 0.804 82 E CB -0.372 29.256 29.700 -0.121 0.000 0.757 82 E HN 0.573 nan 8.360 nan 0.000 0.448 83 T N 1.638 116.118 114.554 -0.125 0.000 2.685 83 T HA -0.198 4.152 4.350 -0.001 0.000 0.268 83 T C 1.697 176.288 174.700 -0.182 0.000 1.034 83 T CA 1.301 63.321 62.100 -0.133 0.000 1.149 83 T CB -0.081 68.709 68.868 -0.130 0.000 0.860 83 T HN 0.046 nan 8.240 nan 0.000 0.449 84 K N 0.634 120.886 120.400 -0.248 0.000 1.984 84 K HA 0.001 4.320 4.320 -0.001 0.000 0.209 84 K C 2.458 178.914 176.600 -0.240 0.000 1.046 84 K CA 0.806 56.895 56.287 -0.329 0.000 0.934 84 K CB -1.121 31.107 32.500 -0.453 0.000 0.717 84 K HN 0.245 nan 8.250 nan 0.000 0.438 85 V N 2.040 121.877 119.914 -0.129 0.000 2.222 85 V HA -0.330 3.789 4.120 -0.001 0.000 0.252 85 V C 2.561 178.599 176.094 -0.092 0.000 1.060 85 V CA 2.430 64.692 62.300 -0.063 0.000 1.027 85 V CB -1.041 30.768 31.823 -0.024 0.000 0.644 85 V HN 0.404 nan 8.190 nan 0.000 0.448 86 A N -1.398 121.367 122.820 -0.092 0.000 1.978 86 A HA -0.295 4.025 4.320 -0.001 0.000 0.220 86 A C 2.208 179.731 177.584 -0.101 0.000 1.170 86 A CA 2.586 54.578 52.037 -0.076 0.000 0.636 86 A CB -0.526 18.437 19.000 -0.063 0.000 0.810 86 A HN 0.549 nan 8.150 nan 0.000 0.448 87 M N -1.038 118.454 119.600 -0.179 0.000 2.123 87 M HA -0.087 4.393 4.480 -0.001 0.000 0.263 87 M C 1.997 178.030 176.300 -0.444 0.000 1.069 87 M CA 1.452 56.597 55.300 -0.258 0.000 1.133 87 M CB -0.094 32.311 32.600 -0.325 0.000 1.356 87 M HN 0.212 nan 8.290 nan 0.000 0.415 88 V N 0.900 120.489 119.914 -0.542 0.000 2.427 88 V HA -0.256 3.863 4.120 -0.001 0.000 0.248 88 V C 1.928 177.974 176.094 -0.080 0.000 1.051 88 V CA 1.572 63.585 62.300 -0.478 0.000 1.048 88 V CB -0.950 30.724 31.823 -0.248 0.000 0.666 88 V HN 0.504 nan 8.190 nan 0.000 0.456 89 N N 0.384 119.059 118.700 -0.042 0.000 2.216 89 N HA -0.144 4.596 4.740 -0.001 0.000 0.183 89 N C 1.871 177.420 175.510 0.064 0.000 1.017 89 N CA 1.269 54.342 53.050 0.039 0.000 0.861 89 N CB -0.148 38.350 38.487 0.019 0.000 0.986 89 N HN 0.464 nan 8.380 nan 0.000 0.428 90 K N 0.793 121.219 120.400 0.042 0.000 2.002 90 K HA -0.170 4.149 4.320 -0.001 0.000 0.209 90 K C 2.078 178.772 176.600 0.157 0.000 1.048 90 K CA 1.111 57.444 56.287 0.077 0.000 0.930 90 K CB -0.668 31.871 32.500 0.066 0.000 0.714 90 K HN 0.103 nan 8.250 nan 0.000 0.438 91 Y N 0.406 120.756 120.300 0.084 0.000 2.274 91 Y HA -0.118 4.432 4.550 -0.001 0.000 0.290 91 Y C 1.935 178.036 175.900 0.336 0.000 1.145 91 Y CA 1.612 59.850 58.100 0.230 0.000 1.203 91 Y CB -0.477 38.175 38.460 0.320 0.000 0.984 91 Y HN 0.208 nan 8.280 nan 0.000 0.533 92 A N 0.123 123.165 122.820 0.370 0.000 1.929 92 A HA -0.089 4.230 4.320 -0.001 0.000 0.216 92 A C 2.220 179.814 177.584 0.017 0.000 1.176 92 A CA 1.146 53.370 52.037 0.312 0.000 0.628 92 A CB -0.337 18.878 19.000 0.358 0.000 0.816 92 A HN 0.291 nan 8.150 nan 0.000 0.444 93 R N 0.571 121.087 120.500 0.027 0.000 2.090 93 R HA -0.113 4.227 4.340 -0.001 0.000 0.228 93 R C 1.981 178.229 176.300 -0.085 0.000 1.110 93 R CA 1.560 57.638 56.100 -0.036 0.000 0.973 93 R CB -0.744 29.552 30.300 -0.007 0.000 0.869 93 R HN 0.928 nan 8.270 nan 0.000 0.440 94 E N -0.088 120.072 120.200 -0.067 0.000 2.208 94 E HA -0.077 4.272 4.350 -0.001 0.000 0.193 94 E C 0.879 177.377 176.600 -0.172 0.000 0.988 94 E CA 0.793 57.138 56.400 -0.092 0.000 0.828 94 E CB -0.246 29.429 29.700 -0.042 0.000 0.763 94 E HN 0.289 nan 8.360 nan 0.000 0.478 95 N N 1.154 119.702 118.700 -0.253 0.000 2.313 95 N HA -0.002 4.737 4.740 -0.001 0.000 0.207 95 N C -0.691 174.415 175.510 -0.672 0.000 1.141 95 N CA 0.168 52.995 53.050 -0.373 0.000 0.830 95 N CB 0.307 38.599 38.487 -0.325 0.000 1.008 95 N HN 0.219 nan 8.380 nan 0.000 0.481 96 E N 0.530 120.447 120.200 -0.471 0.000 2.476 96 E HA -0.194 4.155 4.350 -0.001 0.000 0.251 96 E C -0.768 175.465 176.600 -0.611 0.000 1.130 96 E CA 0.673 56.801 56.400 -0.453 0.000 0.736 96 E CB -1.253 28.222 29.700 -0.376 0.000 1.298 96 E HN 0.492 nan 8.360 nan 0.000 0.400 97 H N -0.828 118.076 119.070 -0.276 0.000 2.529 97 H HA 0.199 4.754 4.556 -0.001 0.000 0.348 97 H C -1.679 173.580 175.328 -0.115 0.000 1.152 97 H CA -2.293 53.603 56.048 -0.252 0.000 1.202 97 H CB 1.371 30.828 29.762 -0.507 0.000 1.562 97 H HN -0.074 nan 8.280 nan 0.000 0.515 98 P HA -0.003 nan 4.420 nan 0.000 0.253 98 P C 0.449 177.814 177.300 0.108 0.000 1.260 98 P CA -0.258 62.887 63.100 0.075 0.000 0.800 98 P CB 0.208 31.955 31.700 0.078 0.000 1.162 99 L N 1.343 122.657 121.223 0.151 0.000 2.628 99 L HA -0.019 4.321 4.340 -0.001 0.000 0.274 99 L C 0.049 177.006 176.870 0.144 0.000 1.209 99 L CA 0.521 55.468 54.840 0.177 0.000 0.930 99 L CB -0.417 41.817 42.059 0.293 0.000 1.183 99 L HN -0.054 nan 8.230 nan 0.000 0.492 100 L N 6.690 127.980 121.223 0.111 0.000 2.275 100 L HA 0.313 4.652 4.340 -0.001 0.000 0.288 100 L C -0.771 176.152 176.870 0.089 0.000 1.046 100 L CA -0.221 54.672 54.840 0.088 0.000 0.805 100 L CB 1.121 43.221 42.059 0.068 0.000 1.193 100 L HN 0.838 nan 8.230 nan 0.000 0.426 101 C N 4.571 123.922 119.300 0.085 0.000 2.345 101 C HA 0.758 5.217 4.460 -0.001 0.000 0.323 101 C C 0.358 175.394 174.990 0.077 0.000 1.276 101 C CA -0.087 58.984 59.018 0.090 0.000 1.543 101 C CB 1.357 29.154 27.740 0.095 0.000 2.211 101 C HN 0.992 nan 8.230 nan 0.000 0.493 102 T N 4.555 119.161 114.554 0.088 0.000 2.831 102 T HA 0.694 5.044 4.350 -0.001 0.000 0.287 102 T C -1.248 173.518 174.700 0.110 0.000 1.070 102 T CA -0.434 61.715 62.100 0.082 0.000 1.010 102 T CB 1.158 70.070 68.868 0.073 0.000 1.264 102 T HN 0.693 nan 8.240 nan 0.000 0.532 103 L N 1.401 122.692 121.223 0.113 0.000 2.319 103 L HA 0.736 5.075 4.340 -0.001 0.000 0.267 103 L C -0.361 176.623 176.870 0.190 0.000 1.011 103 L CA -0.710 54.234 54.840 0.174 0.000 0.818 103 L CB 1.988 44.124 42.059 0.129 0.000 1.316 103 L HN 0.649 nan 8.230 nan 0.000 0.432 104 E N 1.748 122.102 120.200 0.256 0.000 2.347 104 E HA 0.133 4.482 4.350 -0.001 0.000 0.285 104 E C -1.451 175.202 176.600 0.089 0.000 0.925 104 E CA -0.765 55.730 56.400 0.158 0.000 0.779 104 E CB 2.480 32.229 29.700 0.083 0.000 1.233 104 E HN 0.371 nan 8.360 nan 0.000 0.414 105 K N 1.830 122.217 120.400 -0.022 0.000 2.491 105 K HA 0.042 4.361 4.320 -0.001 0.000 0.279 105 K C 0.432 176.862 176.600 -0.284 0.000 1.026 105 K CA 0.675 56.745 56.287 -0.360 0.000 1.070 105 K CB 0.670 33.071 32.500 -0.165 0.000 0.887 105 K HN 0.578 nan 8.250 nan 0.000 0.481 106 A N 3.818 126.395 122.820 -0.405 0.000 2.044 106 A HA 0.115 4.434 4.320 -0.001 0.000 0.213 106 A C 1.649 179.145 177.584 -0.146 0.000 1.169 106 A CA 1.186 53.099 52.037 -0.207 0.000 0.724 106 A CB -0.411 18.479 19.000 -0.182 0.000 0.840 106 A HN 1.109 nan 8.150 nan 0.000 0.463 107 G N -0.452 108.247 108.800 -0.168 0.000 3.111 107 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.230 107 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.230 107 G C 0.818 175.670 174.900 -0.079 0.000 1.225 107 G CA 1.488 46.528 45.100 -0.101 0.000 0.907 107 G HN 1.759 nan 8.290 nan 0.000 0.542 108 A N 0.000 122.776 122.820 -0.073 0.000 2.254 108 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 108 A CA 0.000 52.006 52.037 -0.052 0.000 0.836 108 A CB 0.000 18.976 19.000 -0.039 0.000 0.831 108 A HN 0.000 nan 8.150 nan 0.000 0.486