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 2i45_1_C DATA FIRST_RESID 4 DATA SEQUENCE ETINLKQHLA AIKEYWQPEI INRHGFQFHL VKLLGDYGWH THGYSDKVLF DATA SEQUENCE AVEGDXAVDF ADGGSXTIRE GEXAVVPKSV SHRPRSENGC SLVLIELS 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.588 176.600 -0.020 0.000 1.382 4 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 4 E CB 0.000 29.703 29.700 0.004 0.000 0.812 5 T N 0.308 114.847 114.554 -0.026 0.000 2.667 5 T HA 0.565 4.914 4.350 -0.001 0.000 0.305 5 T C 0.475 175.124 174.700 -0.084 0.000 1.022 5 T CA -0.285 61.778 62.100 -0.061 0.000 0.995 5 T CB 0.200 69.042 68.868 -0.044 0.000 1.026 5 T HN 0.243 nan 8.240 nan 0.000 0.527 6 I N 1.554 122.042 120.570 -0.137 0.000 2.478 6 I HA 0.301 4.471 4.170 -0.001 0.000 0.287 6 I C -0.173 175.897 176.117 -0.078 0.000 1.042 6 I CA -0.929 60.276 61.300 -0.158 0.000 1.067 6 I CB 1.796 39.564 38.000 -0.386 0.000 1.233 6 I HN 0.654 nan 8.210 nan 0.000 0.431 7 N N 5.820 124.548 118.700 0.048 0.000 2.422 7 N HA 0.165 4.905 4.740 -0.001 0.000 0.264 7 N C 0.433 175.988 175.510 0.074 0.000 1.063 7 N CA -0.291 52.791 53.050 0.054 0.000 0.959 7 N CB 1.519 40.041 38.487 0.058 0.000 1.087 7 N HN 0.484 nan 8.380 nan 0.000 0.483 8 L N 4.732 125.970 121.223 0.025 0.000 2.023 8 L HA -0.014 4.325 4.340 -0.001 0.000 0.205 8 L C 2.400 179.292 176.870 0.037 0.000 1.073 8 L CA 1.481 56.338 54.840 0.028 0.000 0.745 8 L CB -0.943 41.143 42.059 0.046 0.000 0.900 8 L HN 0.646 nan 8.230 nan 0.000 0.435 9 K N -0.450 119.967 120.400 0.028 0.000 2.034 9 K HA -0.213 4.106 4.320 -0.001 0.000 0.214 9 K C 1.336 177.944 176.600 0.013 0.000 1.051 9 K CA 1.267 57.561 56.287 0.012 0.000 0.931 9 K CB -0.074 32.430 32.500 0.007 0.000 0.715 9 K HN 0.318 nan 8.250 nan 0.000 0.446 10 Q N -1.149 118.665 119.800 0.023 0.000 2.526 10 Q HA -0.093 4.247 4.340 -0.001 0.000 0.207 10 Q C 0.075 176.122 176.000 0.078 0.000 1.078 10 Q CA 0.178 55.985 55.803 0.007 0.000 1.041 10 Q CB 0.463 29.190 28.738 -0.018 0.000 1.228 10 Q HN 0.420 nan 8.270 nan 0.000 0.603 11 H N -1.294 117.749 119.070 -0.044 0.000 4.884 11 H HA -0.299 4.257 4.556 -0.001 0.000 0.061 11 H C 1.533 176.829 175.328 -0.052 0.000 0.590 11 H CA 2.149 58.169 56.048 -0.047 0.000 0.961 11 H CB -1.200 28.533 29.762 -0.048 0.000 0.443 11 H HN 0.643 nan 8.280 nan 0.000 0.794 12 L N 0.970 122.249 121.223 0.093 0.000 2.017 12 L HA -0.147 4.192 4.340 -0.001 0.000 0.208 12 L C 2.984 179.834 176.870 -0.032 0.000 1.073 12 L CA 1.504 56.348 54.840 0.007 0.000 0.745 12 L CB -0.519 41.531 42.059 -0.015 0.000 0.894 12 L HN 0.471 nan 8.230 nan 0.000 0.432 13 A N 0.149 122.951 122.820 -0.030 0.000 1.917 13 A HA -0.246 4.074 4.320 -0.001 0.000 0.219 13 A C 2.238 179.786 177.584 -0.060 0.000 1.182 13 A CA 1.890 53.898 52.037 -0.049 0.000 0.633 13 A CB -0.760 18.215 19.000 -0.042 0.000 0.819 13 A HN 0.435 nan 8.150 nan 0.000 0.448 14 A N -1.125 121.659 122.820 -0.060 0.000 2.258 14 A HA 0.390 4.709 4.320 -0.001 0.000 0.206 14 A C 0.603 178.150 177.584 -0.061 0.000 1.222 14 A CA 0.136 52.133 52.037 -0.067 0.000 0.822 14 A CB -0.544 18.404 19.000 -0.088 0.000 0.804 14 A HN 0.434 nan 8.150 nan 0.000 0.483 15 I N 0.418 120.946 120.570 -0.071 0.000 2.359 15 I HA 0.179 4.348 4.170 -0.001 0.000 0.284 15 I C 0.451 176.480 176.117 -0.145 0.000 1.018 15 I CA -0.557 60.688 61.300 -0.092 0.000 1.173 15 I CB 1.598 39.547 38.000 -0.085 0.000 1.326 15 I HN 0.077 nan 8.210 nan 0.000 0.462 16 K N 3.404 123.723 120.400 -0.135 0.000 2.314 16 K HA 0.178 4.498 4.320 -0.001 0.000 0.198 16 K C 0.405 176.868 176.600 -0.229 0.000 1.045 16 K CA 0.471 56.664 56.287 -0.157 0.000 0.988 16 K CB 0.338 32.781 32.500 -0.095 0.000 0.783 16 K HN 0.452 nan 8.250 nan 0.000 0.484 17 E N -1.005 119.067 120.200 -0.214 0.000 2.299 17 E HA 0.307 4.656 4.350 -0.001 0.000 0.260 17 E C 0.264 176.699 176.600 -0.276 0.000 0.944 17 E CA -0.491 55.790 56.400 -0.198 0.000 0.815 17 E CB 1.001 30.676 29.700 -0.042 0.000 1.252 17 E HN -0.085 nan 8.360 nan 0.000 0.418 18 Y N -0.539 119.745 120.300 -0.027 0.000 2.230 18 Y HA 0.052 4.601 4.550 -0.001 0.000 0.294 18 Y C 0.752 176.503 175.900 -0.249 0.000 1.120 18 Y CA 0.476 58.478 58.100 -0.162 0.000 1.129 18 Y CB 0.373 38.775 38.460 -0.097 0.000 1.040 18 Y HN 0.534 nan 8.280 nan 0.000 0.519 19 W N 1.187 122.543 121.300 0.093 0.000 3.151 19 W HA 0.280 4.940 4.660 -0.000 0.000 0.424 19 W C -0.619 175.823 176.519 -0.129 0.000 1.012 19 W CA -0.189 57.106 57.345 -0.083 0.000 2.018 19 W CB 0.045 29.331 29.460 -0.289 0.000 1.087 19 W HN -0.106 nan 8.180 nan 0.000 0.740 20 Q N 2.008 121.844 119.800 0.060 0.000 2.394 20 Q HA 0.258 4.598 4.340 -0.001 0.000 0.259 20 Q C -2.163 173.841 176.000 0.006 0.000 1.021 20 Q CA -1.976 53.848 55.803 0.034 0.000 0.805 20 Q CB 1.436 30.193 28.738 0.032 0.000 1.226 20 Q HN -0.144 nan 8.270 nan 0.000 0.476 21 P HA 0.069 nan 4.420 nan 0.000 0.276 21 P C -0.845 176.469 177.300 0.023 0.000 1.244 21 P CA -0.466 62.654 63.100 0.032 0.000 0.801 21 P CB 1.099 32.859 31.700 0.099 0.000 1.006 22 E N 1.412 121.623 120.200 0.018 0.000 2.113 22 E HA 0.343 4.693 4.350 -0.001 0.000 0.273 22 E C -0.848 175.738 176.600 -0.024 0.000 0.924 22 E CA -0.769 55.637 56.400 0.009 0.000 0.764 22 E CB 0.442 30.165 29.700 0.039 0.000 1.104 22 E HN 0.243 nan 8.360 nan 0.000 0.406 23 I N 5.279 125.804 120.570 -0.074 0.000 2.396 23 I HA 0.320 4.489 4.170 -0.001 0.000 0.292 23 I C -0.032 176.032 176.117 -0.088 0.000 0.999 23 I CA -0.149 61.042 61.300 -0.181 0.000 1.310 23 I CB 1.144 38.979 38.000 -0.275 0.000 1.404 23 I HN 0.476 nan 8.210 nan 0.000 0.496 24 I N 5.310 125.853 120.570 -0.045 0.000 2.647 24 I HA 0.375 4.544 4.170 -0.001 0.000 0.295 24 I C -0.844 175.338 176.117 0.108 0.000 1.078 24 I CA -0.638 60.668 61.300 0.009 0.000 1.048 24 I CB 2.056 40.028 38.000 -0.046 0.000 1.239 24 I HN 0.512 nan 8.210 nan 0.000 0.421 25 N N 5.075 123.819 118.700 0.073 0.000 2.372 25 N HA 0.524 5.264 4.740 -0.001 0.000 0.285 25 N C -1.305 174.269 175.510 0.107 0.000 1.008 25 N CA -0.960 52.160 53.050 0.117 0.000 0.880 25 N CB 1.412 39.919 38.487 0.035 0.000 1.239 25 N HN 0.301 nan 8.380 nan 0.000 0.484 26 R N 1.991 122.636 120.500 0.241 0.000 2.439 26 R HA 0.386 4.726 4.340 -0.001 0.000 0.310 26 R C 0.112 176.569 176.300 0.263 0.000 0.955 26 R CA -0.618 55.591 56.100 0.181 0.000 0.853 26 R CB 0.724 31.182 30.300 0.264 0.000 1.171 26 R HN 0.853 nan 8.270 nan 0.000 0.449 27 H N 1.405 120.548 119.070 0.121 0.000 1.452 27 H HA -0.293 4.263 4.556 -0.001 0.000 0.090 27 H C 1.549 176.878 175.328 0.003 0.000 1.010 27 H CA 2.074 58.162 56.048 0.068 0.000 1.901 27 H CB -0.810 29.009 29.762 0.094 0.000 2.257 27 H HN 0.862 nan 8.280 nan 0.000 0.961 28 G N -0.029 108.795 108.800 0.040 0.000 2.956 28 G HA2 0.245 4.204 3.960 -0.001 0.000 0.207 28 G HA3 0.245 4.204 3.960 -0.001 0.000 0.207 28 G C -0.508 174.093 174.900 -0.499 0.000 1.162 28 G CA 0.196 45.137 45.100 -0.264 0.000 0.796 28 G HN 0.166 nan 8.290 nan 0.000 0.527 29 F N -0.796 119.170 119.950 0.027 0.000 2.492 29 F HA 0.551 5.077 4.527 -0.001 0.000 0.327 29 F C 0.227 175.950 175.800 -0.127 0.000 1.079 29 F CA -1.072 56.843 58.000 -0.141 0.000 0.967 29 F CB 2.085 40.908 39.000 -0.295 0.000 1.169 29 F HN -0.127 nan 8.300 nan 0.000 0.472 30 Q N 2.529 122.285 119.800 -0.074 0.000 2.337 30 Q HA 0.534 4.874 4.340 -0.001 0.000 0.270 30 Q C -2.026 173.892 176.000 -0.137 0.000 1.043 30 Q CA -0.546 55.241 55.803 -0.027 0.000 0.794 30 Q CB 1.578 30.303 28.738 -0.021 0.000 1.281 30 Q HN 0.637 nan 8.270 nan 0.000 0.446 31 F N 2.598 122.566 119.950 0.031 0.000 2.507 31 F HA 0.437 4.963 4.527 -0.001 0.000 0.325 31 F C -0.076 175.720 175.800 -0.007 0.000 1.116 31 F CA -0.694 57.351 58.000 0.075 0.000 0.930 31 F CB 1.531 40.532 39.000 0.002 0.000 1.146 31 F HN 0.453 nan 8.300 nan 0.000 0.447 32 H N 4.637 123.785 119.070 0.131 0.000 2.481 32 H HA 0.519 5.074 4.556 -0.001 0.000 0.333 32 H C -1.160 174.198 175.328 0.051 0.000 1.066 32 H CA -0.968 55.119 56.048 0.066 0.000 1.209 32 H CB 2.090 31.868 29.762 0.027 0.000 1.445 32 H HN 0.369 nan 8.280 nan 0.000 0.488 33 L N 3.686 124.982 121.223 0.120 0.000 2.322 33 L HA 0.484 4.824 4.340 -0.001 0.000 0.281 33 L C -0.357 176.519 176.870 0.010 0.000 1.014 33 L CA -0.693 54.176 54.840 0.049 0.000 0.815 33 L CB 1.816 43.881 42.059 0.011 0.000 1.247 33 L HN 0.363 nan 8.230 nan 0.000 0.421 34 V N 0.822 120.711 119.914 -0.043 0.000 2.969 34 V HA 0.481 4.601 4.120 -0.001 0.000 0.304 34 V C -0.752 175.237 176.094 -0.174 0.000 1.192 34 V CA -1.210 61.022 62.300 -0.114 0.000 0.962 34 V CB 1.988 33.722 31.823 -0.149 0.000 1.045 34 V HN 0.573 nan 8.190 nan 0.000 0.428 35 K N 2.917 123.192 120.400 -0.210 0.000 2.156 35 K HA 0.775 5.095 4.320 -0.001 0.000 0.271 35 K C -1.506 174.920 176.600 -0.289 0.000 0.995 35 K CA -0.663 55.526 56.287 -0.163 0.000 0.890 35 K CB 1.948 34.363 32.500 -0.141 0.000 1.073 35 K HN 0.350 nan 8.250 nan 0.000 0.454 36 L N 2.423 123.420 121.223 -0.376 0.000 2.330 36 L HA 0.580 4.919 4.340 -0.001 0.000 0.271 36 L C -0.840 175.758 176.870 -0.454 0.000 1.013 36 L CA -0.869 53.510 54.840 -0.768 0.000 0.816 36 L CB 1.070 42.779 42.059 -0.583 0.000 1.287 36 L HN 0.456 nan 8.230 nan 0.000 0.435 37 L N 1.388 122.371 121.223 -0.399 0.000 2.562 37 L HA 0.802 5.141 4.340 -0.001 0.000 0.266 37 L C 0.016 176.909 176.870 0.038 0.000 0.949 37 L CA 0.702 55.336 54.840 -0.345 0.000 0.879 37 L CB 1.142 42.638 42.059 -0.939 0.000 1.278 37 L HN 0.813 nan 8.230 nan 0.000 0.404 38 G N 4.295 113.123 108.800 0.048 0.000 2.569 38 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.259 38 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.259 38 G C -0.534 174.500 174.900 0.223 0.000 1.263 38 G CA 0.549 45.705 45.100 0.094 0.000 0.928 38 G HN 1.350 nan 8.290 nan 0.000 0.572 39 D N -3.241 117.226 120.400 0.112 0.000 2.585 39 D HA 0.669 5.309 4.640 -0.001 0.000 0.254 39 D C -0.244 175.876 176.300 -0.300 0.000 1.067 39 D CA -0.857 53.160 54.000 0.027 0.000 1.090 39 D CB 1.408 42.157 40.800 -0.086 0.000 1.408 39 D HN 0.764 nan 8.370 nan 0.000 0.554 40 Y N -0.455 119.471 120.300 -0.623 0.000 2.830 40 Y HA 0.439 4.989 4.550 -0.001 0.000 0.248 40 Y C 0.244 175.883 175.900 -0.435 0.000 1.119 40 Y CA 0.576 58.196 58.100 -0.800 0.000 1.164 40 Y CB 0.753 38.154 38.460 -1.764 0.000 1.237 40 Y HN 1.047 nan 8.280 nan 0.000 0.598 41 G N 0.361 108.952 108.800 -0.350 0.000 2.698 41 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.225 41 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.225 41 G C -1.111 173.428 174.900 -0.602 0.000 1.345 41 G CA -0.557 44.329 45.100 -0.356 0.000 0.871 41 G HN 0.174 nan 8.290 nan 0.000 0.540 42 W N 0.571 121.532 121.300 -0.566 0.000 2.433 42 W HA 0.755 5.414 4.660 -0.000 0.000 0.315 42 W C 0.511 176.560 176.519 -0.782 0.000 1.087 42 W CA -0.204 56.809 57.345 -0.555 0.000 1.205 42 W CB 1.231 30.509 29.460 -0.303 0.000 1.288 42 W HN 0.773 nan 8.180 nan 0.000 0.504 43 H N 0.091 119.021 119.070 -0.233 0.000 2.855 43 H HA 0.775 5.331 4.556 -0.001 0.000 0.363 43 H C -0.691 174.444 175.328 -0.321 0.000 1.185 43 H CA -1.074 54.811 56.048 -0.272 0.000 1.174 43 H CB 2.017 31.569 29.762 -0.350 0.000 1.857 43 H HN 0.073 nan 8.280 nan 0.000 0.565 44 T N 1.820 116.323 114.554 -0.084 0.000 3.050 44 T HA 0.163 4.512 4.350 -0.001 0.000 0.310 44 T C -1.134 173.452 174.700 -0.190 0.000 0.978 44 T CA -0.939 61.107 62.100 -0.090 0.000 1.013 44 T CB 0.302 69.171 68.868 0.002 0.000 1.000 44 T HN 0.488 nan 8.240 nan 0.000 0.447 45 H N 1.673 120.698 119.070 -0.075 0.000 2.767 45 H HA 0.304 4.860 4.556 -0.001 0.000 0.316 45 H C 1.334 176.222 175.328 -0.733 0.000 1.059 45 H CA -0.436 55.203 56.048 -0.682 0.000 1.461 45 H CB 1.191 30.589 29.762 -0.607 0.000 1.475 45 H HN 0.887 nan 8.280 nan 0.000 0.531 46 G N 2.100 110.462 108.800 -0.729 0.000 3.042 46 G HA2 -0.021 3.938 3.960 -0.001 0.000 0.212 46 G HA3 -0.021 3.938 3.960 -0.001 0.000 0.212 46 G C 0.631 175.487 174.900 -0.072 0.000 1.166 46 G CA 0.018 45.002 45.100 -0.194 0.000 0.767 46 G HN 0.660 nan 8.290 nan 0.000 0.546 47 Y N -0.557 119.809 120.300 0.109 0.000 2.817 47 Y HA 0.445 4.995 4.550 -0.001 0.000 0.257 47 Y C 0.876 176.811 175.900 0.058 0.000 1.055 47 Y CA -0.014 58.129 58.100 0.072 0.000 1.319 47 Y CB 0.286 38.786 38.460 0.066 0.000 1.481 47 Y HN 0.155 nan 8.280 nan 0.000 0.471 48 S N 0.792 116.722 115.700 0.383 0.000 2.536 48 S HA 0.391 4.861 4.470 -0.001 0.000 0.271 48 S C -1.496 173.192 174.600 0.148 0.000 1.134 48 S CA -0.993 57.363 58.200 0.261 0.000 0.897 48 S CB 2.028 65.394 63.200 0.277 0.000 1.094 48 S HN 0.176 nan 8.310 nan 0.000 0.473 49 D N 1.798 122.250 120.400 0.087 0.000 2.346 49 D HA 0.333 4.972 4.640 -0.001 0.000 0.236 49 D C -0.085 176.246 176.300 0.051 0.000 1.259 49 D CA 0.410 54.446 54.000 0.059 0.000 0.898 49 D CB 0.259 41.085 40.800 0.044 0.000 1.178 49 D HN 0.572 nan 8.370 nan 0.000 0.457 50 K N -0.360 120.058 120.400 0.030 0.000 2.498 50 K HA 0.448 4.767 4.320 -0.001 0.000 0.254 50 K C -1.340 175.269 176.600 0.014 0.000 0.933 50 K CA -0.838 55.447 56.287 -0.002 0.000 0.806 50 K CB 2.520 34.977 32.500 -0.071 0.000 1.301 50 K HN 0.053 nan 8.250 nan 0.000 0.432 51 V N 3.860 123.779 119.914 0.009 0.000 2.465 51 V HA 0.361 4.481 4.120 -0.001 0.000 0.279 51 V C -0.233 175.895 176.094 0.057 0.000 1.045 51 V CA -0.661 61.656 62.300 0.029 0.000 0.938 51 V CB 1.001 32.828 31.823 0.006 0.000 0.986 51 V HN 0.530 nan 8.190 nan 0.000 0.467 52 L N 5.471 126.748 121.223 0.091 0.000 2.325 52 L HA 0.550 4.889 4.340 -0.001 0.000 0.281 52 L C -1.096 175.894 176.870 0.201 0.000 1.004 52 L CA -0.300 54.606 54.840 0.110 0.000 0.823 52 L CB 1.668 43.775 42.059 0.079 0.000 1.236 52 L HN 0.613 nan 8.230 nan 0.000 0.415 53 F N 3.491 123.448 119.950 0.011 0.000 2.507 53 F HA 0.690 5.216 4.527 -0.001 0.000 0.328 53 F C -0.291 175.513 175.800 0.007 0.000 1.136 53 F CA -1.116 56.890 58.000 0.011 0.000 0.930 53 F CB 1.647 40.656 39.000 0.015 0.000 1.166 53 F HN 0.435 nan 8.300 nan 0.000 0.436 54 A N 5.728 128.253 122.820 -0.492 0.000 2.252 54 A HA 0.577 4.897 4.320 -0.001 0.000 0.309 54 A C 0.104 177.216 177.584 -0.788 0.000 1.285 54 A CA -0.383 51.377 52.037 -0.462 0.000 0.900 54 A CB 0.520 19.403 19.000 -0.195 0.000 1.157 54 A HN 0.753 nan 8.150 nan 0.000 0.536 55 V N 2.164 121.690 119.914 -0.648 0.000 2.500 55 V HA -0.037 4.082 4.120 -0.001 0.000 0.243 55 V C 2.007 177.936 176.094 -0.275 0.000 1.039 55 V CA 2.208 64.169 62.300 -0.565 0.000 1.053 55 V CB -0.361 31.236 31.823 -0.376 0.000 0.695 55 V HN 1.024 nan 8.190 nan 0.000 0.463 56 E N -0.782 119.302 120.200 -0.194 0.000 2.399 56 E HA 0.258 4.607 4.350 -0.001 0.000 0.206 56 E C 1.386 177.939 176.600 -0.079 0.000 0.812 56 E CA 0.733 57.067 56.400 -0.109 0.000 1.138 56 E CB 0.907 30.558 29.700 -0.080 0.000 1.140 56 E HN 0.464 nan 8.360 nan 0.000 0.536 57 G N -0.280 108.471 108.800 -0.082 0.000 3.247 57 G HA2 0.367 4.326 3.960 -0.001 0.000 0.163 57 G HA3 0.367 4.326 3.960 -0.001 0.000 0.163 57 G C -0.823 174.044 174.900 -0.054 0.000 1.206 57 G CA -0.274 44.794 45.100 -0.053 0.000 0.918 57 G HN 0.078 nan 8.290 nan 0.000 0.625 61 V N 1.931 121.764 119.914 -0.134 0.000 2.569 61 V HA 0.471 4.590 4.120 -0.001 0.000 0.301 61 V C -1.315 174.492 176.094 -0.477 0.000 1.044 61 V CA -0.765 61.355 62.300 -0.301 0.000 0.874 61 V CB 1.870 33.489 31.823 -0.339 0.000 1.002 61 V HN 0.844 nan 8.190 nan 0.000 0.424 62 D N 3.378 123.468 120.400 -0.517 0.000 2.193 62 D HA 0.603 5.243 4.640 -0.001 0.000 0.249 62 D C -0.613 175.394 176.300 -0.488 0.000 1.034 62 D CA 0.009 53.783 54.000 -0.376 0.000 0.902 62 D CB 2.153 42.801 40.800 -0.254 0.000 1.182 62 D HN 0.228 nan 8.370 nan 0.000 0.436 63 F N -0.109 119.958 119.950 0.195 0.000 2.572 63 F HA 0.454 4.981 4.527 -0.001 0.000 0.342 63 F C 1.391 177.449 175.800 0.431 0.000 1.064 63 F CA -0.907 57.275 58.000 0.303 0.000 1.008 63 F CB 0.942 40.045 39.000 0.171 0.000 1.303 63 F HN 0.382 nan 8.300 nan 0.000 0.492 64 A N -0.120 123.015 122.820 0.525 0.000 2.030 64 A HA -0.009 4.310 4.320 -0.001 0.000 0.215 64 A C 1.504 179.170 177.584 0.137 0.000 1.164 64 A CA 0.999 53.173 52.037 0.229 0.000 0.697 64 A CB -0.737 18.337 19.000 0.122 0.000 0.827 64 A HN 0.736 nan 8.150 nan 0.000 0.457 65 D N -1.294 119.210 120.400 0.174 0.000 2.378 65 D HA 0.211 4.851 4.640 -0.001 0.000 0.227 65 D C 1.188 177.557 176.300 0.115 0.000 1.012 65 D CA 1.151 55.214 54.000 0.104 0.000 0.905 65 D CB -0.437 40.403 40.800 0.067 0.000 0.895 65 D HN 0.701 nan 8.370 nan 0.000 0.532 66 G N -0.873 108.028 108.800 0.169 0.000 2.254 66 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.225 66 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.225 66 G C 0.718 175.726 174.900 0.179 0.000 1.003 66 G CA 0.040 45.229 45.100 0.148 0.000 0.622 66 G HN 0.790 nan 8.290 nan 0.000 0.507 67 G N 0.339 109.272 108.800 0.222 0.000 2.491 67 G HA2 0.518 4.477 3.960 -0.001 0.000 0.238 67 G HA3 0.518 4.477 3.960 -0.001 0.000 0.238 67 G C 0.151 175.252 174.900 0.334 0.000 1.277 67 G CA 1.281 46.534 45.100 0.254 0.000 0.851 67 G HN 0.937 nan 8.290 nan 0.000 0.573 71 I N 2.696 123.285 120.570 0.031 0.000 2.354 71 I HA 0.431 4.601 4.170 -0.001 0.000 0.286 71 I C 0.635 176.761 176.117 0.015 0.000 1.007 71 I CA -0.506 60.814 61.300 0.035 0.000 1.167 71 I CB 1.091 39.114 38.000 0.039 0.000 1.320 71 I HN 0.370 nan 8.210 nan 0.000 0.458 72 R N 3.556 124.069 120.500 0.022 0.000 2.543 72 R HA 0.309 4.649 4.340 -0.001 0.000 0.268 72 R C 0.156 176.455 176.300 -0.003 0.000 1.067 72 R CA -0.956 55.149 56.100 0.008 0.000 1.142 72 R CB 0.625 30.936 30.300 0.017 0.000 1.110 72 R HN 0.523 nan 8.270 nan 0.000 0.549 73 E N 0.336 120.522 120.200 -0.023 0.000 2.708 73 E HA -0.156 4.194 4.350 -0.001 0.000 0.260 73 E C 0.545 177.157 176.600 0.019 0.000 0.937 73 E CA 1.292 57.667 56.400 -0.041 0.000 0.953 73 E CB 0.169 29.849 29.700 -0.033 0.000 0.915 73 E HN 0.802 nan 8.360 nan 0.000 0.487 74 G N 3.290 112.118 108.800 0.046 0.000 2.162 74 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.260 74 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.260 74 G C 0.116 175.208 174.900 0.319 0.000 0.976 74 G CA 0.622 45.868 45.100 0.243 0.000 0.655 74 G HN 0.585 nan 8.290 nan 0.000 0.533 78 V N 0.737 120.687 119.914 0.060 0.000 2.547 78 V HA 0.568 4.688 4.120 -0.001 0.000 0.299 78 V C -0.163 175.972 176.094 0.068 0.000 1.040 78 V CA -0.602 61.729 62.300 0.050 0.000 0.913 78 V CB 1.705 33.547 31.823 0.032 0.000 0.992 78 V HN 0.769 nan 8.190 nan 0.000 0.449 79 V N 7.127 127.074 119.914 0.054 0.000 2.350 79 V HA 0.349 4.469 4.120 -0.001 0.000 0.276 79 V C -1.977 174.132 176.094 0.024 0.000 1.028 79 V CA -1.604 60.723 62.300 0.045 0.000 0.860 79 V CB 1.602 33.378 31.823 -0.078 0.000 0.990 79 V HN 0.770 nan 8.190 nan 0.000 0.453 80 P HA 0.190 nan 4.420 nan 0.000 0.274 80 P C -0.570 176.743 177.300 0.021 0.000 1.231 80 P CA -0.676 62.430 63.100 0.011 0.000 0.790 80 P CB 0.721 32.410 31.700 -0.017 0.000 0.951 81 K N 0.297 120.709 120.400 0.021 0.000 2.469 81 K HA 0.142 4.462 4.320 -0.001 0.000 0.274 81 K C 0.215 176.816 176.600 0.001 0.000 0.983 81 K CA -0.106 56.181 56.287 -0.001 0.000 0.974 81 K CB -0.436 32.061 32.500 -0.006 0.000 0.913 81 K HN 0.381 nan 8.250 nan 0.000 0.493 82 S N -1.307 114.385 115.700 -0.014 0.000 3.391 82 S HA -0.124 4.346 4.470 -0.001 0.000 0.283 82 S C -0.511 174.112 174.600 0.039 0.000 1.272 82 S CA 0.621 58.822 58.200 0.001 0.000 0.912 82 S CB -2.034 61.168 63.200 0.004 0.000 1.109 82 S HN 1.120 nan 8.310 nan 0.000 0.648 83 V N -1.040 118.923 119.914 0.082 0.000 2.577 83 V HA 0.876 4.995 4.120 -0.001 0.000 0.303 83 V C 0.226 176.495 176.094 0.290 0.000 1.042 83 V CA -0.260 62.136 62.300 0.159 0.000 0.872 83 V CB 1.965 33.885 31.823 0.161 0.000 0.998 83 V HN 0.347 nan 8.190 nan 0.000 0.423 84 S N 5.105 120.964 115.700 0.266 0.000 2.552 84 S HA 0.387 4.857 4.470 -0.001 0.000 0.289 84 S C -0.165 174.745 174.600 0.517 0.000 1.304 84 S CA 0.379 58.768 58.200 0.315 0.000 1.063 84 S CB -0.403 62.937 63.200 0.233 0.000 0.848 84 S HN 1.511 nan 8.310 nan 0.000 0.499 85 H N 2.399 121.617 119.070 0.248 0.000 2.967 85 H HA 0.490 5.046 4.556 -0.001 0.000 0.318 85 H C -1.216 173.871 175.328 -0.402 0.000 1.375 85 H CA -1.178 54.837 56.048 -0.055 0.000 1.132 85 H CB 0.983 30.642 29.762 -0.171 0.000 1.848 85 H HN 0.644 nan 8.280 nan 0.000 0.524 86 R N 1.587 121.586 120.500 -0.835 0.000 2.539 86 R HA 0.350 4.689 4.340 -0.001 0.000 0.295 86 R C -3.472 172.563 176.300 -0.442 0.000 1.138 86 R CA -1.553 54.009 56.100 -0.896 0.000 0.936 86 R CB 2.100 31.315 30.300 -1.809 0.000 1.182 86 R HN 0.343 nan 8.270 nan 0.000 0.459 87 P HA 0.319 nan 4.420 nan 0.000 0.275 87 P C -1.130 176.215 177.300 0.074 0.000 1.227 87 P CA -0.385 62.726 63.100 0.019 0.000 0.781 87 P CB 0.811 32.612 31.700 0.168 0.000 0.906 88 R N 0.875 121.407 120.500 0.053 0.000 2.668 88 R HA 0.688 5.027 4.340 -0.001 0.000 0.272 88 R C -1.276 175.053 176.300 0.049 0.000 1.019 88 R CA -0.644 55.489 56.100 0.056 0.000 0.894 88 R CB 2.039 32.318 30.300 -0.035 0.000 1.228 88 R HN 0.486 nan 8.270 nan 0.000 0.460 89 S N 0.839 116.572 115.700 0.055 0.000 2.614 89 S HA 0.142 4.612 4.470 -0.001 0.000 0.275 89 S C 0.104 174.698 174.600 -0.010 0.000 1.161 89 S CA -0.693 57.507 58.200 0.001 0.000 0.969 89 S CB 1.937 65.116 63.200 -0.035 0.000 1.059 89 S HN 0.808 nan 8.310 nan 0.000 0.482 90 E N 2.836 123.027 120.200 -0.014 0.000 2.072 90 E HA -0.016 4.333 4.350 -0.001 0.000 0.190 90 E C 0.447 177.031 176.600 -0.026 0.000 0.982 90 E CA 0.822 57.213 56.400 -0.015 0.000 0.803 90 E CB 0.077 29.772 29.700 -0.009 0.000 0.755 90 E HN 0.704 nan 8.360 nan 0.000 0.453 91 N N -0.581 118.103 118.700 -0.026 0.000 2.200 91 N HA 0.161 4.901 4.740 -0.001 0.000 0.224 91 N C -0.425 175.071 175.510 -0.023 0.000 1.179 91 N CA 0.737 53.774 53.050 -0.023 0.000 0.877 91 N CB 1.700 40.181 38.487 -0.010 0.000 1.072 91 N HN 0.177 nan 8.380 nan 0.000 0.519 92 G N 0.851 109.623 108.800 -0.046 0.000 2.788 92 G HA2 -0.101 3.858 3.960 -0.001 0.000 0.686 92 G HA3 -0.101 3.858 3.960 -0.001 0.000 0.686 92 G C -0.963 173.926 174.900 -0.018 0.000 1.147 92 G CA -0.611 44.473 45.100 -0.026 0.000 0.755 92 G HN 0.325 nan 8.290 nan 0.000 0.634 93 C N 2.013 121.299 119.300 -0.024 0.000 2.989 93 C HA 0.709 5.169 4.460 -0.001 0.000 0.397 93 C C 0.308 175.248 174.990 -0.084 0.000 1.022 93 C CA 0.016 58.995 59.018 -0.065 0.000 1.232 93 C CB 0.822 28.512 27.740 -0.083 0.000 1.638 93 C HN 1.443 nan 8.230 nan 0.000 0.534 94 S N 4.263 119.904 115.700 -0.099 0.000 2.499 94 S HA 0.592 5.062 4.470 -0.001 0.000 0.275 94 S C -0.498 174.007 174.600 -0.157 0.000 1.257 94 S CA -0.266 57.862 58.200 -0.121 0.000 1.050 94 S CB 0.931 64.062 63.200 -0.115 0.000 0.937 94 S HN 0.712 nan 8.310 nan 0.000 0.490 95 L N 5.448 126.590 121.223 -0.135 0.000 2.362 95 L HA 0.647 4.986 4.340 -0.001 0.000 0.275 95 L C -1.014 175.824 176.870 -0.052 0.000 0.998 95 L CA -0.452 54.318 54.840 -0.118 0.000 0.820 95 L CB 1.652 43.649 42.059 -0.104 0.000 1.270 95 L HN 0.409 nan 8.230 nan 0.000 0.415 96 V N 6.018 125.925 119.914 -0.012 0.000 2.435 96 V HA 0.519 4.638 4.120 -0.001 0.000 0.290 96 V C -0.362 175.814 176.094 0.137 0.000 1.030 96 V CA -0.519 61.850 62.300 0.114 0.000 0.881 96 V CB 1.620 33.574 31.823 0.218 0.000 0.983 96 V HN 0.601 nan 8.190 nan 0.000 0.445 97 L N 5.653 126.958 121.223 0.137 0.000 2.346 97 L HA 0.633 4.972 4.340 -0.001 0.000 0.276 97 L C -0.559 176.349 176.870 0.063 0.000 1.006 97 L CA 0.086 54.963 54.840 0.062 0.000 0.817 97 L CB 1.795 43.818 42.059 -0.060 0.000 1.272 97 L HN 0.491 nan 8.230 nan 0.000 0.421 98 I N 3.327 123.883 120.570 -0.022 0.000 2.433 98 I HA 0.513 4.682 4.170 -0.001 0.000 0.292 98 I C -0.484 175.585 176.117 -0.081 0.000 1.001 98 I CA -0.421 60.784 61.300 -0.158 0.000 1.119 98 I CB 1.775 39.630 38.000 -0.242 0.000 1.289 98 I HN 0.662 nan 8.210 nan 0.000 0.438 99 E N 5.485 125.651 120.200 -0.057 0.000 2.449 99 E HA 0.501 4.850 4.350 -0.001 0.000 0.278 99 E C -1.670 174.952 176.600 0.036 0.000 0.992 99 E CA -1.049 55.365 56.400 0.022 0.000 0.807 99 E CB 1.778 31.487 29.700 0.014 0.000 1.350 99 E HN 0.171 nan 8.360 nan 0.000 0.462 100 L N 2.141 123.368 121.223 0.007 0.000 2.416 100 L HA 0.331 4.671 4.340 -0.001 0.000 0.272 100 L C 1.077 177.883 176.870 -0.107 0.000 1.161 100 L CA 1.054 55.834 54.840 -0.100 0.000 0.845 100 L CB 0.535 42.546 42.059 -0.081 0.000 1.119 100 L HN 0.887 nan 8.230 nan 0.000 0.464 101 S N 0.000 115.612 115.700 -0.147 0.000 2.498 101 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 101 S CA 0.000 58.133 58.200 -0.112 0.000 1.107 101 S CB 0.000 63.138 63.200 -0.103 0.000 0.593 101 S HN 0.000 nan 8.310 nan 0.000 0.517