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 3g19_1_A DATA FIRST_RESID 36 DATA SEQUENCE QKPSLYRVLI LNDDYTPMEF VVYVLERFFN KSREDATRIM LHVHQNGVGV DATA SEQUENCE CGVYTYEVAE TKVAQVIDSA RRHQHPLQCT MEKD 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 36 Q HA 0.000 nan 4.340 nan 0.000 0.214 36 Q C 0.000 176.000 176.000 -0.000 0.000 1.003 36 Q CA 0.000 55.803 55.803 0.000 0.000 1.022 36 Q CB 0.000 28.737 28.738 -0.002 0.000 1.108 37 K N 1.851 122.252 120.400 0.001 0.000 2.987 37 K HA 0.430 4.812 4.320 0.105 0.000 0.224 37 K C -2.647 173.953 176.600 -0.000 0.000 1.209 37 K CA -1.137 55.150 56.287 0.000 0.000 0.971 37 K CB 0.884 33.389 32.500 0.007 0.000 1.252 37 K HN 0.424 nan 8.250 nan 0.000 0.580 38 P HA 0.004 nan 4.420 nan 0.000 0.256 38 P C -0.838 176.443 177.300 -0.032 0.000 1.173 38 P CA 0.215 63.303 63.100 -0.020 0.000 0.768 38 P CB 0.858 32.536 31.700 -0.036 0.000 0.758 39 S N 2.605 118.306 115.700 0.002 0.000 2.668 39 S HA 0.261 4.794 4.470 0.105 0.000 0.244 39 S C 0.298 174.954 174.600 0.094 0.000 1.140 39 S CA -0.446 57.771 58.200 0.029 0.000 1.134 39 S CB -0.192 63.078 63.200 0.116 0.000 0.954 39 S HN 0.268 nan 8.310 nan 0.000 0.490 40 L N 1.023 122.243 121.223 -0.006 0.000 2.387 40 L HA 0.610 5.013 4.340 0.105 0.000 0.266 40 L C -0.950 175.876 176.870 -0.073 0.000 1.059 40 L CA -0.910 53.982 54.840 0.087 0.000 0.801 40 L CB 0.745 42.827 42.059 0.038 0.000 1.223 40 L HN 0.257 nan 8.230 nan 0.000 0.456 41 Y N 0.017 120.339 120.300 0.037 0.000 2.406 41 Y HA 0.396 5.002 4.550 0.093 0.000 0.340 41 Y C -0.244 175.667 175.900 0.018 0.000 0.975 41 Y CA -0.976 57.130 58.100 0.011 0.000 1.056 41 Y CB 1.633 40.065 38.460 -0.047 0.000 1.210 41 Y HN 0.451 nan 8.280 nan 0.000 0.448 42 R N 1.473 122.034 120.500 0.102 0.000 2.410 42 R HA 0.742 5.145 4.340 0.105 0.000 0.288 42 R C -1.485 174.877 176.300 0.102 0.000 1.051 42 R CA -0.716 55.419 56.100 0.058 0.000 1.021 42 R CB 0.937 31.228 30.300 -0.015 0.000 1.032 42 R HN 0.375 nan 8.270 nan 0.000 0.481 43 V N 5.068 125.051 119.914 0.115 0.000 2.394 43 V HA 0.327 4.510 4.120 0.105 0.000 0.282 43 V C 0.146 176.230 176.094 -0.017 0.000 1.031 43 V CA -0.741 61.621 62.300 0.104 0.000 0.881 43 V CB 1.232 33.210 31.823 0.257 0.000 0.982 43 V HN 0.597 nan 8.190 nan 0.000 0.451 44 L N 5.694 126.918 121.223 0.001 0.000 2.334 44 L HA 0.651 5.054 4.340 0.105 0.000 0.276 44 L C -0.580 176.285 176.870 -0.009 0.000 1.014 44 L CA -0.539 54.288 54.840 -0.021 0.000 0.815 44 L CB 2.080 44.143 42.059 0.008 0.000 1.268 44 L HN 0.434 nan 8.230 nan 0.000 0.428 45 I N 2.983 123.540 120.570 -0.021 0.000 2.406 45 I HA 0.310 4.543 4.170 0.105 0.000 0.290 45 I C -0.752 175.387 176.117 0.038 0.000 0.999 45 I CA -0.674 60.639 61.300 0.020 0.000 1.124 45 I CB 2.061 40.066 38.000 0.010 0.000 1.289 45 I HN 0.312 nan 8.210 nan 0.000 0.441 46 L N 5.830 127.085 121.223 0.054 0.000 2.379 46 L HA 0.347 4.750 4.340 0.105 0.000 0.269 46 L C 0.220 177.124 176.870 0.056 0.000 1.084 46 L CA -0.215 54.654 54.840 0.048 0.000 0.802 46 L CB 0.780 42.868 42.059 0.047 0.000 1.175 46 L HN 0.494 nan 8.230 nan 0.000 0.448 47 N N 0.600 119.321 118.700 0.034 0.000 2.503 47 N HA 0.389 5.192 4.740 0.105 0.000 0.267 47 N C -1.244 174.285 175.510 0.033 0.000 1.214 47 N CA -0.087 52.979 53.050 0.027 0.000 0.959 47 N CB 0.680 39.152 38.487 -0.025 0.000 1.142 47 N HN 0.708 nan 8.380 nan 0.000 0.455 48 D N -1.130 119.292 120.400 0.038 0.000 2.615 48 D HA 0.288 4.991 4.640 0.105 0.000 0.267 48 D C -0.931 175.333 176.300 -0.060 0.000 1.236 48 D CA -0.612 53.408 54.000 0.033 0.000 0.839 48 D CB 0.556 41.444 40.800 0.147 0.000 1.380 48 D HN 0.258 nan 8.370 nan 0.000 0.433 49 D N -0.845 119.395 120.400 -0.266 0.000 2.328 49 D HA 0.090 4.793 4.640 0.105 0.000 0.221 49 D C 0.094 176.029 176.300 -0.608 0.000 1.072 49 D CA 0.482 54.189 54.000 -0.488 0.000 0.850 49 D CB 0.174 40.583 40.800 -0.651 0.000 0.922 49 D HN 0.395 nan 8.370 nan 0.000 0.516 50 Y N -0.033 120.294 120.300 0.046 0.000 2.638 50 Y HA 0.116 4.728 4.550 0.104 0.000 0.275 50 Y C 1.229 177.143 175.900 0.024 0.000 1.122 50 Y CA -0.101 58.027 58.100 0.047 0.000 1.266 50 Y CB -0.251 38.244 38.460 0.058 0.000 1.317 50 Y HN -0.280 nan 8.280 nan 0.000 0.501 51 T N 4.910 119.547 114.554 0.139 0.000 2.853 51 T HA 0.160 4.572 4.350 0.105 0.000 0.298 51 T C -2.468 172.192 174.700 -0.068 0.000 0.978 51 T CA -0.940 61.127 62.100 -0.055 0.000 1.152 51 T CB 0.525 69.424 68.868 0.051 0.000 0.914 51 T HN -0.116 nan 8.240 nan 0.000 0.539 52 P HA 0.202 nan 4.420 nan 0.000 0.271 52 P C 1.068 178.382 177.300 0.024 0.000 1.216 52 P CA -0.272 62.797 63.100 -0.052 0.000 0.776 52 P CB 0.485 32.153 31.700 -0.054 0.000 0.881 53 M N 1.131 120.741 119.600 0.017 0.000 2.089 53 M HA -0.232 4.311 4.480 0.105 0.000 0.257 53 M C 1.625 177.952 176.300 0.044 0.000 1.071 53 M CA 1.866 57.175 55.300 0.015 0.000 1.096 53 M CB -0.564 32.009 32.600 -0.044 0.000 1.330 53 M HN 0.420 nan 8.290 nan 0.000 0.403 54 E N -0.019 120.212 120.200 0.052 0.000 2.097 54 E HA -0.232 4.181 4.350 0.105 0.000 0.196 54 E C 1.782 178.460 176.600 0.131 0.000 1.000 54 E CA 1.484 57.930 56.400 0.076 0.000 0.804 54 E CB -0.755 28.989 29.700 0.074 0.000 0.740 54 E HN 0.537 nan 8.360 nan 0.000 0.454 55 F N 1.572 121.525 119.950 0.005 0.000 2.146 55 F HA -0.168 4.425 4.527 0.110 0.000 0.298 55 F C 2.243 178.122 175.800 0.131 0.000 1.096 55 F CA 0.894 58.924 58.000 0.049 0.000 1.275 55 F CB -0.206 38.748 39.000 -0.077 0.000 1.008 55 F HN -0.210 nan 8.300 nan 0.000 0.480 56 V N -0.282 119.645 119.914 0.021 0.000 2.407 56 V HA -0.287 3.896 4.120 0.105 0.000 0.248 56 V C 2.415 178.470 176.094 -0.066 0.000 1.055 56 V CA 1.630 63.900 62.300 -0.050 0.000 1.049 56 V CB -0.848 31.007 31.823 0.055 0.000 0.662 56 V HN 0.280 nan 8.190 nan 0.000 0.455 57 V N -0.564 119.341 119.914 -0.015 0.000 2.407 57 V HA -0.298 3.885 4.120 0.105 0.000 0.248 57 V C 2.236 178.315 176.094 -0.025 0.000 1.055 57 V CA 2.443 64.739 62.300 -0.007 0.000 1.049 57 V CB -0.873 30.960 31.823 0.017 0.000 0.662 57 V HN 0.694 nan 8.190 nan 0.000 0.455 58 Y N 1.942 122.141 120.300 -0.167 0.000 2.128 58 Y HA -0.255 4.365 4.550 0.116 0.000 0.284 58 Y C 2.440 178.171 175.900 -0.281 0.000 1.154 58 Y CA 2.234 60.203 58.100 -0.220 0.000 1.149 58 Y CB -0.603 37.713 38.460 -0.241 0.000 0.976 58 Y HN 0.170 nan 8.280 nan 0.000 0.505 59 V N -1.115 118.460 119.914 -0.565 0.000 2.515 59 V HA -0.223 3.959 4.120 0.105 0.000 0.250 59 V C 2.212 178.280 176.094 -0.044 0.000 1.058 59 V CA 1.940 63.998 62.300 -0.405 0.000 1.064 59 V CB -1.161 30.584 31.823 -0.129 0.000 0.675 59 V HN 0.470 nan 8.190 nan 0.000 0.461 60 L N 0.059 121.294 121.223 0.021 0.000 2.072 60 L HA -0.072 4.331 4.340 0.105 0.000 0.205 60 L C 2.912 179.822 176.870 0.066 0.000 1.079 60 L CA 2.013 56.956 54.840 0.171 0.000 0.752 60 L CB -0.618 41.466 42.059 0.042 0.000 0.906 60 L HN 0.318 nan 8.230 nan 0.000 0.436 61 E N -0.450 119.703 120.200 -0.078 0.000 2.106 61 E HA -0.231 4.182 4.350 0.105 0.000 0.192 61 E C 2.188 178.673 176.600 -0.193 0.000 0.984 61 E CA 0.978 57.318 56.400 -0.099 0.000 0.806 61 E CB 0.053 29.702 29.700 -0.085 0.000 0.750 61 E HN 0.337 nan 8.360 nan 0.000 0.458 62 R N 0.017 120.263 120.500 -0.424 0.000 2.039 62 R HA -0.014 4.389 4.340 0.105 0.000 0.218 62 R C 1.841 177.814 176.300 -0.545 0.000 1.220 62 R CA 0.682 56.422 56.100 -0.600 0.000 0.993 62 R CB -0.130 29.513 30.300 -1.095 0.000 0.881 62 R HN 0.041 nan 8.270 nan 0.000 0.450 63 F N -0.241 119.444 119.950 -0.441 0.000 2.604 63 F HA 0.078 4.656 4.527 0.086 0.000 0.298 63 F C 0.751 176.008 175.800 -0.904 0.000 1.131 63 F CA 0.665 58.261 58.000 -0.673 0.000 1.457 63 F CB 0.200 38.699 39.000 -0.836 0.000 1.095 63 F HN 0.045 nan 8.300 nan 0.000 0.574 64 F N -0.881 119.067 119.950 -0.003 0.000 2.772 64 F HA 0.234 4.819 4.527 0.097 0.000 0.316 64 F C 0.340 176.166 175.800 0.043 0.000 1.114 64 F CA -0.955 57.075 58.000 0.051 0.000 1.191 64 F CB -1.096 37.957 39.000 0.090 0.000 1.065 64 F HN -0.120 nan 8.300 nan 0.000 0.534 65 N N 0.133 118.876 118.700 0.072 0.000 2.708 65 N HA -0.205 4.598 4.740 0.105 0.000 0.249 65 N C -0.515 175.030 175.510 0.058 0.000 1.097 65 N CA 0.311 53.386 53.050 0.041 0.000 0.710 65 N CB -0.650 37.874 38.487 0.062 0.000 1.032 65 N HN 0.078 nan 8.380 nan 0.000 0.551 66 K N 1.057 121.497 120.400 0.065 0.000 2.218 66 K HA 0.250 4.633 4.320 0.105 0.000 0.276 66 K C 0.875 177.483 176.600 0.013 0.000 1.022 66 K CA -0.215 56.099 56.287 0.046 0.000 0.946 66 K CB 1.015 33.544 32.500 0.050 0.000 1.000 66 K HN 0.286 nan 8.250 nan 0.000 0.468 67 S N 1.313 117.018 115.700 0.009 0.000 2.608 67 S HA 0.127 4.660 4.470 0.105 0.000 0.261 67 S C 1.291 175.891 174.600 -0.001 0.000 1.314 67 S CA -0.518 57.683 58.200 0.001 0.000 0.992 67 S CB 1.293 64.494 63.200 0.001 0.000 0.935 67 S HN 0.681 nan 8.310 nan 0.000 0.564 68 R N 1.064 121.563 120.500 -0.001 0.000 2.083 68 R HA -0.196 4.207 4.340 0.105 0.000 0.237 68 R C 2.410 178.709 176.300 -0.001 0.000 1.137 68 R CA 2.070 58.170 56.100 -0.001 0.000 0.951 68 R CB -0.638 29.663 30.300 0.001 0.000 0.851 68 R HN 0.982 nan 8.270 nan 0.000 0.434 69 E N 0.003 120.202 120.200 -0.002 0.000 2.077 69 E HA -0.213 4.200 4.350 0.105 0.000 0.193 69 E C 1.148 177.745 176.600 -0.005 0.000 0.989 69 E CA 1.735 58.133 56.400 -0.003 0.000 0.800 69 E CB -0.215 29.483 29.700 -0.004 0.000 0.746 69 E HN 0.292 nan 8.360 nan 0.000 0.452 70 D N 0.887 121.283 120.400 -0.007 0.000 2.149 70 D HA -0.045 4.658 4.640 0.105 0.000 0.201 70 D C 2.003 178.295 176.300 -0.013 0.000 0.972 70 D CA 1.577 55.570 54.000 -0.012 0.000 0.835 70 D CB -0.351 40.443 40.800 -0.011 0.000 0.966 70 D HN 0.377 nan 8.370 nan 0.000 0.476 71 A N 0.348 123.165 122.820 -0.006 0.000 1.902 71 A HA -0.164 4.219 4.320 0.105 0.000 0.217 71 A C 2.353 179.934 177.584 -0.005 0.000 1.181 71 A CA 2.037 54.070 52.037 -0.006 0.000 0.623 71 A CB -0.940 18.058 19.000 -0.004 0.000 0.818 71 A HN 0.195 nan 8.150 nan 0.000 0.443 72 T N -0.668 113.885 114.554 -0.002 0.000 2.652 72 T HA -0.184 4.228 4.350 0.105 0.000 0.267 72 T C 2.072 176.777 174.700 0.009 0.000 1.039 72 T CA 1.630 63.730 62.100 0.001 0.000 1.153 72 T CB -0.280 68.588 68.868 -0.000 0.000 0.863 72 T HN 0.587 nan 8.240 nan 0.000 0.428 73 R N 0.620 121.124 120.500 0.006 0.000 2.094 73 R HA -0.107 4.296 4.340 0.105 0.000 0.239 73 R C 2.418 178.738 176.300 0.032 0.000 1.137 73 R CA 1.791 57.900 56.100 0.015 0.000 0.943 73 R CB -0.536 29.762 30.300 -0.004 0.000 0.850 73 R HN 0.408 nan 8.270 nan 0.000 0.433 74 I N 0.653 121.224 120.570 0.002 0.000 2.226 74 I HA -0.304 3.929 4.170 0.105 0.000 0.245 74 I C 2.762 178.910 176.117 0.052 0.000 1.100 74 I CA 1.035 62.335 61.300 -0.000 0.000 1.374 74 I CB -0.355 37.609 38.000 -0.060 0.000 1.057 74 I HN 0.406 nan 8.210 nan 0.000 0.413 75 M N 1.131 120.752 119.600 0.034 0.000 2.080 75 M HA -0.207 4.336 4.480 0.105 0.000 0.260 75 M C 2.316 178.663 176.300 0.080 0.000 1.068 75 M CA 2.070 57.398 55.300 0.046 0.000 1.109 75 M CB -0.527 32.086 32.600 0.022 0.000 1.342 75 M HN 0.220 nan 8.290 nan 0.000 0.405 76 L N -0.953 120.313 121.223 0.071 0.000 2.141 76 L HA -0.229 4.174 4.340 0.105 0.000 0.209 76 L C 2.516 179.458 176.870 0.120 0.000 1.094 76 L CA 1.339 56.231 54.840 0.086 0.000 0.763 76 L CB -0.936 41.154 42.059 0.051 0.000 0.908 76 L HN 0.434 nan 8.230 nan 0.000 0.437 77 H N -0.598 118.490 119.070 0.029 0.000 2.389 77 H HA -0.122 4.498 4.556 0.107 0.000 0.299 77 H C 2.107 177.446 175.328 0.019 0.000 1.081 77 H CA 1.557 57.615 56.048 0.016 0.000 1.345 77 H CB 0.190 29.948 29.762 -0.007 0.000 1.393 77 H HN -0.005 nan 8.280 nan 0.000 0.520 78 V N -0.019 119.972 119.914 0.129 0.000 2.295 78 V HA -0.280 3.903 4.120 0.105 0.000 0.246 78 V C 2.242 178.356 176.094 0.035 0.000 1.049 78 V CA 2.356 64.699 62.300 0.072 0.000 1.024 78 V CB -0.734 31.139 31.823 0.084 0.000 0.648 78 V HN 0.592 nan 8.190 nan 0.000 0.447 79 H N -0.147 118.911 119.070 -0.020 0.000 2.387 79 H HA -0.144 4.474 4.556 0.104 0.000 0.299 79 H C 2.314 177.607 175.328 -0.058 0.000 1.090 79 H CA 2.114 58.143 56.048 -0.032 0.000 1.332 79 H CB 0.160 29.910 29.762 -0.020 0.000 1.386 79 H HN 0.493 nan 8.280 nan 0.000 0.516 80 Q N -0.934 118.836 119.800 -0.051 0.000 2.259 80 Q HA 0.057 4.460 4.340 0.105 0.000 0.201 80 Q C 1.433 177.322 176.000 -0.185 0.000 0.938 80 Q CA 1.058 56.791 55.803 -0.118 0.000 0.872 80 Q CB 0.442 29.154 28.738 -0.044 0.000 0.971 80 Q HN 0.554 nan 8.270 nan 0.000 0.494 81 N N -1.182 117.361 118.700 -0.260 0.000 2.325 81 N HA 0.099 4.902 4.740 0.105 0.000 0.182 81 N C 0.676 176.085 175.510 -0.169 0.000 1.088 81 N CA 0.575 53.453 53.050 -0.286 0.000 0.879 81 N CB 1.205 39.334 38.487 -0.597 0.000 0.983 81 N HN 0.298 nan 8.380 nan 0.000 0.471 82 G N 0.231 108.953 108.800 -0.130 0.000 2.213 82 G HA2 -0.231 3.791 3.960 0.105 0.000 0.236 82 G HA3 -0.231 3.791 3.960 0.105 0.000 0.236 82 G C -0.188 174.699 174.900 -0.022 0.000 0.991 82 G CA 0.332 45.389 45.100 -0.072 0.000 0.629 82 G HN 0.361 nan 8.290 nan 0.000 0.517 83 V N -0.552 119.361 119.914 -0.001 0.000 3.077 83 V HA 0.866 5.049 4.120 0.105 0.000 0.299 83 V C -0.281 175.910 176.094 0.161 0.000 1.276 83 V CA 0.614 62.948 62.300 0.055 0.000 0.993 83 V CB 2.027 33.877 31.823 0.044 0.000 1.076 83 V HN 1.677 nan 8.190 nan 0.000 0.434 84 G N 3.264 112.132 108.800 0.113 0.000 2.682 84 G HA2 0.597 4.620 3.960 0.105 0.000 0.300 84 G HA3 0.597 4.620 3.960 0.105 0.000 0.300 84 G C -1.473 173.401 174.900 -0.044 0.000 1.391 84 G CA -0.522 44.638 45.100 0.100 0.000 0.990 84 G HN 0.984 nan 8.290 nan 0.000 0.501 85 V N 1.384 121.232 119.914 -0.110 0.000 2.408 85 V HA 0.120 4.303 4.120 0.105 0.000 0.267 85 V C 0.927 176.897 176.094 -0.206 0.000 1.047 85 V CA -0.466 61.750 62.300 -0.140 0.000 0.937 85 V CB 0.748 32.492 31.823 -0.133 0.000 0.999 85 V HN 0.943 nan 8.190 nan 0.000 0.472 86 C N 3.479 122.599 119.300 -0.300 0.000 2.485 86 C HA 0.539 5.062 4.460 0.105 0.000 0.277 86 C C 1.326 176.149 174.990 -0.279 0.000 1.376 86 C CA 0.502 59.194 59.018 -0.543 0.000 1.759 86 C CB -1.119 25.774 27.740 -1.412 0.000 1.970 86 C HN 1.128 nan 8.230 nan 0.000 0.509 87 G N -1.031 107.688 108.800 -0.136 0.000 2.337 87 G HA2 0.403 4.426 3.960 0.105 0.000 0.298 87 G HA3 0.403 4.426 3.960 0.105 0.000 0.298 87 G C -1.956 172.754 174.900 -0.317 0.000 1.335 87 G CA -0.358 44.631 45.100 -0.185 0.000 0.875 87 G HN -0.037 nan 8.290 nan 0.000 0.579 88 V N 0.880 120.396 119.914 -0.664 0.000 2.487 88 V HA 0.792 4.975 4.120 0.105 0.000 0.298 88 V C -0.911 174.774 176.094 -0.682 0.000 1.028 88 V CA -0.508 61.523 62.300 -0.449 0.000 0.860 88 V CB 0.832 32.516 31.823 -0.231 0.000 0.991 88 V HN 0.735 nan 8.190 nan 0.000 0.427 89 Y N 0.715 121.073 120.300 0.096 0.000 2.705 89 Y HA 0.612 5.178 4.550 0.027 0.000 0.332 89 Y C 0.835 176.814 175.900 0.132 0.000 1.157 89 Y CA -1.115 57.043 58.100 0.097 0.000 1.091 89 Y CB 1.297 39.810 38.460 0.088 0.000 1.301 89 Y HN 0.656 nan 8.280 nan 0.000 0.488 90 T N -2.767 111.965 114.554 0.297 0.000 2.795 90 T HA -0.036 4.377 4.350 0.105 0.000 0.314 90 T C 0.706 175.550 174.700 0.240 0.000 1.069 90 T CA -0.061 62.192 62.100 0.255 0.000 1.071 90 T CB 0.359 69.338 68.868 0.185 0.000 0.988 90 T HN 0.711 nan 8.240 nan 0.000 0.543 91 Y N 1.208 121.566 120.300 0.096 0.000 2.128 91 Y HA -0.167 4.443 4.550 0.101 0.000 0.284 91 Y C 2.646 178.482 175.900 -0.107 0.000 1.154 91 Y CA 2.217 60.221 58.100 -0.159 0.000 1.149 91 Y CB -0.213 38.086 38.460 -0.268 0.000 0.976 91 Y HN 0.871 nan 8.280 nan 0.000 0.505 92 E N -0.801 119.528 120.200 0.215 0.000 2.038 92 E HA -0.239 4.174 4.350 0.105 0.000 0.195 92 E C 2.188 178.803 176.600 0.024 0.000 1.000 92 E CA 1.883 58.356 56.400 0.122 0.000 0.803 92 E CB -0.391 29.358 29.700 0.082 0.000 0.750 92 E HN 0.315 nan 8.360 nan 0.000 0.448 93 V N 1.371 121.298 119.914 0.022 0.000 2.343 93 V HA -0.271 3.912 4.120 0.105 0.000 0.247 93 V C 2.317 178.334 176.094 -0.128 0.000 1.051 93 V CA 1.801 64.067 62.300 -0.055 0.000 1.036 93 V CB -0.765 31.048 31.823 -0.017 0.000 0.654 93 V HN 0.338 nan 8.190 nan 0.000 0.451 94 A N -0.098 122.691 122.820 -0.052 0.000 1.877 94 A HA -0.297 4.086 4.320 0.105 0.000 0.216 94 A C 2.290 179.788 177.584 -0.143 0.000 1.186 94 A CA 2.092 54.096 52.037 -0.055 0.000 0.620 94 A CB -0.588 18.401 19.000 -0.018 0.000 0.822 94 A HN 0.640 nan 8.150 nan 0.000 0.443 95 E N -0.814 119.261 120.200 -0.208 0.000 2.085 95 E HA -0.182 4.231 4.350 0.105 0.000 0.194 95 E C 1.937 178.468 176.600 -0.115 0.000 0.994 95 E CA 1.771 58.073 56.400 -0.164 0.000 0.801 95 E CB -0.213 29.435 29.700 -0.087 0.000 0.743 95 E HN 0.550 nan 8.360 nan 0.000 0.453 96 T N 0.729 115.213 114.554 -0.116 0.000 2.701 96 T HA -0.116 4.296 4.350 0.105 0.000 0.263 96 T C 1.711 176.286 174.700 -0.208 0.000 1.040 96 T CA 1.526 63.545 62.100 -0.135 0.000 1.147 96 T CB -0.113 68.681 68.868 -0.123 0.000 0.865 96 T HN 0.179 nan 8.240 nan 0.000 0.426 97 K N 0.586 120.831 120.400 -0.259 0.000 2.097 97 K HA -0.022 4.360 4.320 0.105 0.000 0.206 97 K C 2.335 178.765 176.600 -0.284 0.000 1.049 97 K CA 0.834 56.891 56.287 -0.383 0.000 0.933 97 K CB -0.455 31.742 32.500 -0.505 0.000 0.717 97 K HN 0.134 nan 8.250 nan 0.000 0.442 98 V N 1.621 121.461 119.914 -0.123 0.000 2.287 98 V HA -0.297 3.886 4.120 0.105 0.000 0.248 98 V C 2.407 178.437 176.094 -0.105 0.000 1.053 98 V CA 2.148 64.418 62.300 -0.051 0.000 1.027 98 V CB -0.726 31.080 31.823 -0.029 0.000 0.646 98 V HN 0.378 nan 8.190 nan 0.000 0.447 99 A N -1.083 121.658 122.820 -0.132 0.000 1.902 99 A HA -0.296 4.087 4.320 0.105 0.000 0.217 99 A C 2.175 179.639 177.584 -0.201 0.000 1.181 99 A CA 2.002 53.964 52.037 -0.125 0.000 0.623 99 A CB -0.519 18.420 19.000 -0.102 0.000 0.818 99 A HN 0.621 nan 8.150 nan 0.000 0.443 100 Q N -0.550 119.039 119.800 -0.351 0.000 2.061 100 Q HA -0.148 4.255 4.340 0.105 0.000 0.204 100 Q C 2.184 177.737 176.000 -0.746 0.000 0.984 100 Q CA 1.848 57.271 55.803 -0.634 0.000 0.846 100 Q CB -0.388 27.746 28.738 -1.007 0.000 0.902 100 Q HN 0.509 nan 8.270 nan 0.000 0.421 101 V N 0.987 120.548 119.914 -0.589 0.000 2.295 101 V HA -0.273 3.910 4.120 0.105 0.000 0.246 101 V C 2.124 178.224 176.094 0.010 0.000 1.049 101 V CA 1.743 63.888 62.300 -0.258 0.000 1.024 101 V CB -0.487 31.333 31.823 -0.006 0.000 0.648 101 V HN 0.362 nan 8.190 nan 0.000 0.447 102 I N 0.278 120.848 120.570 -0.000 0.000 2.252 102 I HA -0.201 4.032 4.170 0.105 0.000 0.245 102 I C 2.362 178.522 176.117 0.072 0.000 1.102 102 I CA 1.942 63.282 61.300 0.066 0.000 1.385 102 I CB -0.559 37.462 38.000 0.036 0.000 1.064 102 I HN 0.373 nan 8.210 nan 0.000 0.414 103 D N 0.703 121.113 120.400 0.018 0.000 2.104 103 D HA -0.230 4.473 4.640 0.105 0.000 0.194 103 D C 2.301 178.682 176.300 0.134 0.000 0.994 103 D CA 1.785 55.810 54.000 0.042 0.000 0.830 103 D CB 0.040 40.838 40.800 -0.004 0.000 0.959 103 D HN 0.122 nan 8.370 nan 0.000 0.452 104 S N -0.993 114.822 115.700 0.191 0.000 2.359 104 S HA -0.183 4.350 4.470 0.105 0.000 0.224 104 S C 2.115 177.034 174.600 0.532 0.000 1.035 104 S CA 1.710 60.186 58.200 0.460 0.000 1.018 104 S CB -0.714 62.838 63.200 0.586 0.000 0.876 104 S HN 0.401 nan 8.310 nan 0.000 0.448 105 A N 2.491 125.583 122.820 0.452 0.000 1.892 105 A HA -0.143 4.240 4.320 0.105 0.000 0.218 105 A C 2.258 179.872 177.584 0.050 0.000 1.188 105 A CA 1.578 53.751 52.037 0.226 0.000 0.631 105 A CB -0.685 18.497 19.000 0.303 0.000 0.822 105 A HN 0.503 nan 8.150 nan 0.000 0.447 106 R N -0.435 120.113 120.500 0.080 0.000 2.075 106 R HA -0.032 4.371 4.340 0.105 0.000 0.232 106 R C 2.144 178.432 176.300 -0.019 0.000 1.126 106 R CA 1.389 57.496 56.100 0.012 0.000 0.963 106 R CB -0.711 29.603 30.300 0.022 0.000 0.858 106 R HN 0.589 nan 8.270 nan 0.000 0.435 107 R N -0.200 120.329 120.500 0.048 0.000 2.189 107 R HA -0.091 4.312 4.340 0.105 0.000 0.223 107 R C 1.180 177.390 176.300 -0.150 0.000 1.092 107 R CA 1.075 57.169 56.100 -0.011 0.000 0.989 107 R CB -0.195 30.139 30.300 0.056 0.000 0.876 107 R HN 0.399 nan 8.270 nan 0.000 0.457 108 H N 0.103 119.042 119.070 -0.219 0.000 2.539 108 H HA 0.144 4.763 4.556 0.105 0.000 0.269 108 H C 0.036 174.881 175.328 -0.804 0.000 0.980 108 H CA 0.011 55.785 56.048 -0.456 0.000 1.152 108 H CB 0.436 29.872 29.762 -0.542 0.000 1.407 108 H HN -0.014 nan 8.280 nan 0.000 0.564 109 Q N 0.634 120.186 119.800 -0.414 0.000 2.487 109 Q HA -0.196 4.207 4.340 0.105 0.000 0.279 109 Q C -0.937 174.822 176.000 -0.401 0.000 1.228 109 Q CA 0.640 56.236 55.803 -0.344 0.000 0.873 109 Q CB -2.222 26.358 28.738 -0.263 0.000 1.260 109 Q HN 0.675 nan 8.270 nan 0.000 0.471 110 H N -0.880 118.120 119.070 -0.115 0.000 2.573 110 H HA 0.332 4.950 4.556 0.103 0.000 0.351 110 H C -1.726 173.586 175.328 -0.026 0.000 1.163 110 H CA -2.228 53.763 56.048 -0.095 0.000 1.205 110 H CB 1.246 30.875 29.762 -0.221 0.000 1.605 110 H HN -0.183 nan 8.280 nan 0.000 0.525 111 P HA 0.040 nan 4.420 nan 0.000 0.257 111 P C 0.302 177.689 177.300 0.145 0.000 1.325 111 P CA -0.339 62.828 63.100 0.112 0.000 0.850 111 P CB 0.090 31.849 31.700 0.099 0.000 1.324 112 L N 0.819 122.154 121.223 0.186 0.000 2.559 112 L HA -0.026 4.377 4.340 0.105 0.000 0.282 112 L C 0.281 177.246 176.870 0.158 0.000 1.232 112 L CA 1.201 56.161 54.840 0.200 0.000 0.885 112 L CB -0.117 42.126 42.059 0.305 0.000 1.131 112 L HN 0.022 nan 8.230 nan 0.000 0.498 113 Q N 4.349 124.227 119.800 0.130 0.000 2.309 113 Q HA 0.437 4.840 4.340 0.105 0.000 0.264 113 Q C -1.094 174.963 176.000 0.095 0.000 1.008 113 Q CA -0.330 55.533 55.803 0.099 0.000 0.853 113 Q CB 2.069 30.853 28.738 0.077 0.000 1.314 113 Q HN 0.808 nan 8.270 nan 0.000 0.448 114 C N 1.129 120.478 119.300 0.082 0.000 2.888 114 C HA 0.849 5.372 4.460 0.105 0.000 0.308 114 C C -0.488 174.535 174.990 0.056 0.000 1.213 114 C CA 0.036 59.101 59.018 0.078 0.000 1.461 114 C CB 1.962 29.766 27.740 0.106 0.000 1.934 114 C HN 0.943 nan 8.230 nan 0.000 0.474 115 T N 4.076 118.660 114.554 0.050 0.000 2.769 115 T HA 0.739 5.151 4.350 0.105 0.000 0.306 115 T C -1.312 173.410 174.700 0.037 0.000 1.400 115 T CA -0.435 61.686 62.100 0.035 0.000 1.007 115 T CB 1.447 70.335 68.868 0.033 0.000 1.392 115 T HN 0.997 nan 8.240 nan 0.000 0.500 116 M N 1.609 121.222 119.600 0.021 0.000 2.572 116 M HA 0.901 5.444 4.480 0.105 0.000 0.299 116 M C -1.032 175.317 176.300 0.081 0.000 1.205 116 M CA -0.750 54.574 55.300 0.040 0.000 0.876 116 M CB 2.508 35.093 32.600 -0.024 0.000 1.728 116 M HN 0.656 nan 8.290 nan 0.000 0.458 117 E N -0.126 120.171 120.200 0.161 0.000 2.430 117 E HA 0.479 4.892 4.350 0.105 0.000 0.279 117 E C -1.683 175.018 176.600 0.169 0.000 1.003 117 E CA -1.343 55.178 56.400 0.202 0.000 0.801 117 E CB 1.591 31.345 29.700 0.090 0.000 1.313 117 E HN 0.709 nan 8.360 nan 0.000 0.459 118 K N 1.278 121.664 120.400 -0.024 0.000 2.484 118 K HA 0.023 4.406 4.320 0.105 0.000 0.280 118 K C -0.211 176.229 176.600 -0.266 0.000 1.013 118 K CA 0.127 56.117 56.287 -0.496 0.000 1.029 118 K CB 0.233 32.511 32.500 -0.369 0.000 0.902 118 K HN 0.393 nan 8.250 nan 0.000 0.481 119 D N 0.000 120.221 120.400 -0.299 0.000 6.856 119 D HA 0.000 4.703 4.640 0.105 0.000 0.175 119 D CA 0.000 53.905 54.000 -0.159 0.000 0.868 119 D CB 0.000 40.722 40.800 -0.130 0.000 0.688 119 D HN 0.000 nan 8.370 nan 0.000 0.683