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 1cc8_1_A DATA FIRST_RESID 2 DATA SEQUENCE AEIKHYQFNV VMTCSGCSGA VNKVLTKLEP DVSKIDISLE KQLVDVYTTL DATA SEQUENCE PYDFILEKIK KTGKEVRSGK QL 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 2 A HA 0.000 nan 4.320 nan 0.000 0.000 2 A C 0.000 177.600 177.584 0.026 0.000 0.000 2 A CA 0.000 52.051 52.037 0.024 0.000 0.000 2 A CB 0.000 19.011 19.000 0.018 0.000 0.000 3 E N 0.847 121.066 120.200 0.032 0.000 2.415 3 E HA 0.305 4.657 4.350 0.004 0.000 0.263 3 E C -0.591 176.028 176.600 0.032 0.000 0.995 3 E CA -0.006 56.414 56.400 0.033 0.000 0.915 3 E CB 0.409 30.132 29.700 0.039 0.000 0.951 3 E HN 0.501 nan 8.360 nan 0.000 0.449 4 I N 5.735 126.322 120.570 0.028 0.000 2.287 4 I HA 0.147 4.319 4.170 0.004 0.000 0.290 4 I C 0.238 176.363 176.117 0.013 0.000 1.069 4 I CA -0.369 60.947 61.300 0.026 0.000 1.237 4 I CB 0.680 38.706 38.000 0.042 0.000 1.418 4 I HN 0.338 nan 8.210 nan 0.000 0.481 5 K N 3.723 124.075 120.400 -0.079 0.000 2.126 5 K HA 0.259 4.582 4.320 0.004 0.000 0.257 5 K C -0.259 176.142 176.600 -0.333 0.000 1.007 5 K CA -0.590 55.581 56.287 -0.193 0.000 0.928 5 K CB 0.693 33.031 32.500 -0.270 0.000 1.013 5 K HN 0.361 nan 8.250 nan 0.000 0.473 6 H N 2.188 121.008 119.070 -0.417 0.000 2.595 6 H HA 0.246 4.803 4.556 0.002 0.000 0.313 6 H C -1.532 173.567 175.328 -0.382 0.000 1.023 6 H CA -0.907 54.800 56.048 -0.567 0.000 1.218 6 H CB -0.011 29.495 29.762 -0.427 0.000 1.403 6 H HN 0.339 nan 8.280 nan 0.000 0.477 7 Y N 2.499 122.776 120.300 -0.040 0.000 2.387 7 Y HA 0.398 4.949 4.550 0.002 0.000 0.336 7 Y C 0.360 176.054 175.900 -0.343 0.000 1.067 7 Y CA -0.991 56.986 58.100 -0.205 0.000 1.114 7 Y CB 1.481 39.915 38.460 -0.044 0.000 1.208 7 Y HN 0.563 nan 8.280 nan 0.000 0.458 8 Q N 2.481 122.014 119.800 -0.446 0.000 2.337 8 Q HA 0.636 4.978 4.340 0.004 0.000 0.270 8 Q C -2.193 173.477 176.000 -0.550 0.000 1.043 8 Q CA -0.541 55.052 55.803 -0.350 0.000 0.794 8 Q CB 1.298 29.900 28.738 -0.226 0.000 1.281 8 Q HN 0.622 nan 8.270 nan 0.000 0.446 9 F N 1.851 121.843 119.950 0.071 0.000 2.551 9 F HA 0.366 4.894 4.527 0.002 0.000 0.316 9 F C 0.068 175.888 175.800 0.033 0.000 1.089 9 F CA -1.075 56.953 58.000 0.048 0.000 0.915 9 F CB 1.565 40.580 39.000 0.025 0.000 1.186 9 F HN 0.484 nan 8.300 nan 0.000 0.456 10 N N 2.176 120.990 118.700 0.190 0.000 2.437 10 N HA 0.442 5.185 4.740 0.004 0.000 0.243 10 N C -1.620 173.956 175.510 0.110 0.000 1.041 10 N CA -0.066 53.054 53.050 0.117 0.000 0.940 10 N CB 0.753 39.284 38.487 0.074 0.000 1.133 10 N HN 0.359 nan 8.380 nan 0.000 0.506 11 V N 3.660 123.627 119.914 0.088 0.000 2.540 11 V HA 0.333 4.455 4.120 0.004 0.000 0.302 11 V C 0.012 176.124 176.094 0.030 0.000 1.035 11 V CA -1.059 61.269 62.300 0.048 0.000 0.873 11 V CB 1.806 33.647 31.823 0.030 0.000 0.992 11 V HN 0.328 nan 8.190 nan 0.000 0.428 12 V N 6.506 126.430 119.914 0.016 0.000 2.446 12 V HA 0.309 4.431 4.120 0.004 0.000 0.276 12 V C 0.158 176.255 176.094 0.005 0.000 1.030 12 V CA 0.397 62.704 62.300 0.011 0.000 1.033 12 V CB 0.422 32.249 31.823 0.006 0.000 0.993 12 V HN 0.841 nan 8.190 nan 0.000 0.477 13 M N 4.537 124.142 119.600 0.009 0.000 2.090 13 M HA 0.219 4.702 4.480 0.004 0.000 0.277 13 M C 0.763 177.067 176.300 0.007 0.000 0.935 13 M CA -0.396 54.907 55.300 0.006 0.000 0.966 13 M CB 2.018 34.624 32.600 0.011 0.000 1.635 13 M HN 0.745 nan 8.290 nan 0.000 0.446 14 T N -1.838 112.718 114.554 0.003 0.000 3.067 14 T HA 0.156 4.508 4.350 0.004 0.000 0.257 14 T C 0.622 175.325 174.700 0.004 0.000 1.105 14 T CA 0.279 62.381 62.100 0.003 0.000 1.104 14 T CB -0.273 68.596 68.868 0.001 0.000 0.925 14 T HN 0.839 nan 8.240 nan 0.000 0.498 15 C N -0.055 119.247 119.300 0.003 0.000 3.295 15 C HA 0.766 5.228 4.460 0.004 0.000 0.341 15 C C 1.892 176.884 174.990 0.003 0.000 1.418 15 C CA -0.188 58.832 59.018 0.003 0.000 1.240 15 C CB 1.045 28.785 27.740 0.001 0.000 1.562 15 C HN 0.239 nan 8.230 nan 0.000 0.457 16 S N 0.595 116.297 115.700 0.003 0.000 2.442 16 S HA 0.017 4.489 4.470 0.004 0.000 0.236 16 S C 1.633 176.233 174.600 0.001 0.000 1.007 16 S CA 1.889 60.091 58.200 0.003 0.000 0.965 16 S CB -0.997 62.205 63.200 0.004 0.000 0.773 16 S HN 1.887 nan 8.310 nan 0.000 0.504 17 G N 0.329 109.129 108.800 -0.001 0.000 2.443 17 G HA2 -0.141 3.822 3.960 0.004 0.000 0.219 17 G HA3 -0.141 3.822 3.960 0.004 0.000 0.219 17 G C 1.435 176.330 174.900 -0.007 0.000 1.131 17 G CA 0.913 46.010 45.100 -0.004 0.000 0.775 17 G HN 0.639 nan 8.290 nan 0.000 0.547 18 C N 1.202 120.499 119.300 -0.006 0.000 2.476 18 C HA -0.003 4.459 4.460 0.004 0.000 0.278 18 C C 3.470 178.455 174.990 -0.008 0.000 1.274 18 C CA 1.282 60.295 59.018 -0.009 0.000 1.713 18 C CB -0.697 27.039 27.740 -0.006 0.000 2.039 18 C HN 0.592 nan 8.230 nan 0.000 0.484 19 S N 1.569 117.268 115.700 -0.001 0.000 2.383 19 S HA -0.101 4.372 4.470 0.004 0.000 0.229 19 S C 1.999 176.598 174.600 -0.001 0.000 1.030 19 S CA 1.768 59.970 58.200 0.003 0.000 1.002 19 S CB -1.082 62.125 63.200 0.011 0.000 0.829 19 S HN 0.624 nan 8.310 nan 0.000 0.467 20 G N 1.583 110.381 108.800 -0.004 0.000 2.418 20 G HA2 0.074 4.036 3.960 0.004 0.000 0.217 20 G HA3 0.074 4.036 3.960 0.004 0.000 0.217 20 G C 1.673 176.564 174.900 -0.014 0.000 1.158 20 G CA 0.839 45.936 45.100 -0.006 0.000 0.771 20 G HN 0.786 nan 8.290 nan 0.000 0.545 21 A N 0.119 122.928 122.820 -0.019 0.000 1.902 21 A HA 0.064 4.386 4.320 0.004 0.000 0.217 21 A C 2.608 180.168 177.584 -0.040 0.000 1.181 21 A CA 1.886 53.906 52.037 -0.029 0.000 0.623 21 A CB -0.590 18.391 19.000 -0.032 0.000 0.818 21 A HN 0.258 nan 8.150 nan 0.000 0.443 22 V N 0.643 120.534 119.914 -0.039 0.000 2.307 22 V HA -0.255 3.867 4.120 0.004 0.000 0.245 22 V C 2.416 178.488 176.094 -0.038 0.000 1.045 22 V CA 2.268 64.537 62.300 -0.051 0.000 1.024 22 V CB -1.163 30.635 31.823 -0.042 0.000 0.651 22 V HN 0.777 nan 8.190 nan 0.000 0.449 23 N N 0.667 119.358 118.700 -0.016 0.000 2.061 23 N HA -0.272 4.470 4.740 0.004 0.000 0.193 23 N C 1.906 177.408 175.510 -0.013 0.000 1.030 23 N CA 2.065 55.112 53.050 -0.005 0.000 0.856 23 N CB -0.307 38.182 38.487 0.003 0.000 1.023 23 N HN 0.418 nan 8.380 nan 0.000 0.424 24 K N 0.146 120.534 120.400 -0.020 0.000 2.032 24 K HA -0.141 4.181 4.320 0.004 0.000 0.209 24 K C 1.889 178.471 176.600 -0.029 0.000 1.048 24 K CA 1.838 58.113 56.287 -0.020 0.000 0.927 24 K CB -0.295 32.192 32.500 -0.022 0.000 0.712 24 K HN 0.290 nan 8.250 nan 0.000 0.441 25 V N -0.683 119.202 119.914 -0.050 0.000 2.626 25 V HA -0.148 3.974 4.120 0.004 0.000 0.252 25 V C 2.085 178.140 176.094 -0.064 0.000 1.067 25 V CA 1.246 63.503 62.300 -0.071 0.000 1.081 25 V CB -0.551 31.205 31.823 -0.111 0.000 0.686 25 V HN 0.193 nan 8.190 nan 0.000 0.468 26 L N 1.607 122.803 121.223 -0.045 0.000 2.179 26 L HA -0.058 4.285 4.340 0.004 0.000 0.208 26 L C 3.017 179.891 176.870 0.008 0.000 1.096 26 L CA 1.699 56.529 54.840 -0.016 0.000 0.779 26 L CB -1.065 40.995 42.059 0.002 0.000 0.922 26 L HN 0.590 nan 8.230 nan 0.000 0.443 27 T N -2.439 112.117 114.554 0.005 0.000 2.833 27 T HA -0.208 4.145 4.350 0.004 0.000 0.269 27 T C 1.707 176.417 174.700 0.017 0.000 1.054 27 T CA 1.056 63.163 62.100 0.012 0.000 1.135 27 T CB -0.265 68.607 68.868 0.007 0.000 0.869 27 T HN 0.278 nan 8.240 nan 0.000 0.466 28 K N 0.701 121.108 120.400 0.011 0.000 2.504 28 K HA 0.238 4.560 4.320 0.004 0.000 0.195 28 K C 1.488 178.117 176.600 0.049 0.000 1.036 28 K CA 0.484 56.784 56.287 0.022 0.000 0.984 28 K CB -0.127 32.379 32.500 0.010 0.000 0.788 28 K HN 0.425 nan 8.250 nan 0.000 0.488 29 L N 0.719 121.976 121.223 0.056 0.000 2.667 29 L HA 0.141 4.484 4.340 0.004 0.000 0.232 29 L C 0.069 176.989 176.870 0.084 0.000 1.138 29 L CA -0.161 54.738 54.840 0.100 0.000 0.921 29 L CB 0.022 42.155 42.059 0.123 0.000 1.180 29 L HN 0.100 nan 8.230 nan 0.000 0.487 30 E N 2.394 122.628 120.200 0.057 0.000 2.415 30 E HA 0.023 4.376 4.350 0.004 0.000 0.262 30 E C -1.542 175.086 176.600 0.046 0.000 1.038 30 E CA -1.130 55.299 56.400 0.047 0.000 0.921 30 E CB 0.571 30.291 29.700 0.033 0.000 0.950 30 E HN 0.015 nan 8.360 nan 0.000 0.438 31 P HA 0.176 nan 4.420 nan 0.000 0.254 31 P C -0.878 176.446 177.300 0.041 0.000 1.620 31 P CA 0.120 63.241 63.100 0.034 0.000 1.050 31 P CB 0.303 32.018 31.700 0.025 0.000 1.539 32 D N -0.477 119.957 120.400 0.056 0.000 2.424 32 D HA 0.101 4.744 4.640 0.004 0.000 0.220 32 D C -0.111 176.235 176.300 0.078 0.000 1.150 32 D CA 0.081 54.120 54.000 0.065 0.000 0.831 32 D CB 0.563 41.406 40.800 0.073 0.000 0.981 32 D HN -0.018 nan 8.370 nan 0.000 0.500 33 V N 1.066 121.022 119.914 0.071 0.000 2.326 33 V HA 0.160 4.282 4.120 0.004 0.000 0.281 33 V C 1.112 177.242 176.094 0.060 0.000 1.015 33 V CA -0.182 62.164 62.300 0.077 0.000 0.823 33 V CB 1.627 33.498 31.823 0.080 0.000 1.009 33 V HN -0.002 nan 8.190 nan 0.000 0.436 34 S N 3.279 119.017 115.700 0.062 0.000 2.395 34 S HA 0.081 4.554 4.470 0.004 0.000 0.225 34 S C 0.670 175.279 174.600 0.015 0.000 1.027 34 S CA 0.845 59.063 58.200 0.030 0.000 0.965 34 S CB 0.094 63.305 63.200 0.018 0.000 0.812 34 S HN 0.730 nan 8.310 nan 0.000 0.482 35 K N 0.509 120.947 120.400 0.064 0.000 2.557 35 K HA 0.483 4.805 4.320 0.004 0.000 0.261 35 K C -1.808 174.894 176.600 0.170 0.000 0.932 35 K CA -0.692 55.624 56.287 0.048 0.000 0.829 35 K CB 1.363 33.784 32.500 -0.131 0.000 1.358 35 K HN 0.237 nan 8.250 nan 0.000 0.430 36 I N -0.236 120.406 120.570 0.120 0.000 2.689 36 I HA 0.605 4.777 4.170 0.004 0.000 0.299 36 I C -1.502 174.686 176.117 0.117 0.000 1.059 36 I CA -0.539 60.846 61.300 0.142 0.000 1.055 36 I CB 2.262 40.323 38.000 0.101 0.000 1.243 36 I HN 0.524 nan 8.210 nan 0.000 0.425 37 D N 6.666 127.149 120.400 0.139 0.000 2.629 37 D HA 0.525 5.167 4.640 0.004 0.000 0.250 37 D C -1.286 175.074 176.300 0.100 0.000 1.126 37 D CA -0.293 53.771 54.000 0.108 0.000 0.852 37 D CB 2.301 43.175 40.800 0.123 0.000 1.335 37 D HN 0.631 nan 8.370 nan 0.000 0.518 38 I N 2.134 122.748 120.570 0.073 0.000 2.436 38 I HA 0.195 4.367 4.170 0.004 0.000 0.289 38 I C -0.065 176.084 176.117 0.054 0.000 1.010 38 I CA -0.762 60.578 61.300 0.066 0.000 1.098 38 I CB 2.021 40.052 38.000 0.051 0.000 1.266 38 I HN 0.161 nan 8.210 nan 0.000 0.434 39 S N 6.193 121.926 115.700 0.056 0.000 2.566 39 S HA 0.474 4.947 4.470 0.004 0.000 0.324 39 S C 0.844 175.468 174.600 0.039 0.000 1.081 39 S CA -0.657 57.570 58.200 0.045 0.000 1.105 39 S CB 0.820 64.049 63.200 0.048 0.000 0.981 39 S HN 0.605 nan 8.310 nan 0.000 0.464 40 L N 3.839 125.080 121.223 0.030 0.000 2.141 40 L HA 0.011 4.353 4.340 0.004 0.000 0.209 40 L C 1.915 178.799 176.870 0.024 0.000 1.094 40 L CA 1.022 55.877 54.840 0.025 0.000 0.763 40 L CB -0.293 41.778 42.059 0.019 0.000 0.908 40 L HN 0.552 nan 8.230 nan 0.000 0.437 41 E N 0.246 120.460 120.200 0.024 0.000 2.418 41 E HA -0.117 4.235 4.350 0.004 0.000 0.197 41 E C 1.484 178.098 176.600 0.024 0.000 1.026 41 E CA 0.771 57.184 56.400 0.022 0.000 0.862 41 E CB 0.120 29.832 29.700 0.020 0.000 0.799 41 E HN 0.378 nan 8.360 nan 0.000 0.518 42 K N -0.406 120.011 120.400 0.029 0.000 2.440 42 K HA 0.132 4.455 4.320 0.004 0.000 0.207 42 K C -0.281 176.340 176.600 0.036 0.000 1.112 42 K CA -0.090 56.216 56.287 0.032 0.000 1.036 42 K CB 0.958 33.479 32.500 0.036 0.000 0.935 42 K HN -0.147 nan 8.250 nan 0.000 0.564 43 Q N 0.704 120.527 119.800 0.037 0.000 2.453 43 Q HA -0.197 4.145 4.340 0.004 0.000 0.294 43 Q C -0.778 175.257 176.000 0.057 0.000 1.295 43 Q CA 0.972 56.799 55.803 0.041 0.000 0.853 43 Q CB -1.916 26.842 28.738 0.034 0.000 1.193 43 Q HN 0.400 nan 8.270 nan 0.000 0.461 44 L N -0.312 120.950 121.223 0.066 0.000 2.362 44 L HA 0.665 5.007 4.340 0.004 0.000 0.271 44 L C 0.111 177.047 176.870 0.110 0.000 1.002 44 L CA -1.062 53.831 54.840 0.089 0.000 0.818 44 L CB 2.232 44.338 42.059 0.077 0.000 1.298 44 L HN -0.157 nan 8.230 nan 0.000 0.420 45 V N 1.545 121.555 119.914 0.160 0.000 2.444 45 V HA 0.364 4.486 4.120 0.004 0.000 0.294 45 V C -0.805 175.431 176.094 0.237 0.000 1.022 45 V CA -0.724 61.692 62.300 0.193 0.000 0.850 45 V CB 1.906 33.854 31.823 0.208 0.000 0.992 45 V HN 0.645 nan 8.190 nan 0.000 0.426 46 D N 3.655 124.167 120.400 0.187 0.000 2.256 46 D HA 0.543 5.186 4.640 0.004 0.000 0.240 46 D C -0.931 175.433 176.300 0.107 0.000 1.062 46 D CA -0.166 53.923 54.000 0.148 0.000 0.832 46 D CB 2.892 43.785 40.800 0.155 0.000 1.135 46 D HN 0.277 nan 8.370 nan 0.000 0.484 47 V N 3.148 123.092 119.914 0.050 0.000 2.444 47 V HA 0.263 4.385 4.120 0.004 0.000 0.294 47 V C -1.080 174.893 176.094 -0.203 0.000 1.022 47 V CA -0.805 61.538 62.300 0.072 0.000 0.850 47 V CB 1.117 33.097 31.823 0.263 0.000 0.992 47 V HN 0.400 nan 8.190 nan 0.000 0.426 48 Y N 2.642 122.908 120.300 -0.056 0.000 2.334 48 Y HA 0.712 5.263 4.550 0.002 0.000 0.336 48 Y C 0.486 176.334 175.900 -0.087 0.000 0.960 48 Y CA -0.312 57.712 58.100 -0.127 0.000 1.164 48 Y CB 2.062 40.436 38.460 -0.144 0.000 1.155 48 Y HN 0.659 nan 8.280 nan 0.000 0.478 49 T N -0.217 114.319 114.554 -0.029 0.000 2.840 49 T HA 0.222 4.574 4.350 0.004 0.000 0.317 49 T C 0.667 175.372 174.700 0.008 0.000 1.401 49 T CA -0.126 61.985 62.100 0.019 0.000 1.028 49 T CB 1.150 70.066 68.868 0.080 0.000 1.317 49 T HN 0.625 nan 8.240 nan 0.000 0.495 50 T N 1.291 115.883 114.554 0.063 0.000 3.100 50 T HA 0.348 4.701 4.350 0.004 0.000 0.253 50 T C 0.974 175.751 174.700 0.128 0.000 1.118 50 T CA 0.079 62.224 62.100 0.076 0.000 1.058 50 T CB -0.400 68.504 68.868 0.060 0.000 0.953 50 T HN 0.425 nan 8.240 nan 0.000 0.515 51 L N 1.827 123.162 121.223 0.186 0.000 2.439 51 L HA 0.436 4.778 4.340 0.004 0.000 0.261 51 L C -2.194 174.893 176.870 0.361 0.000 1.153 51 L CA -2.688 52.298 54.840 0.245 0.000 0.808 51 L CB 0.254 42.507 42.059 0.322 0.000 1.126 51 L HN -0.045 nan 8.230 nan 0.000 0.460 52 P HA -0.023 nan 4.420 nan 0.000 0.275 52 P C 0.029 177.487 177.300 0.265 0.000 1.228 52 P CA -0.150 63.124 63.100 0.290 0.000 0.786 52 P CB 0.448 32.252 31.700 0.173 0.000 0.927 53 Y N 3.440 123.684 120.300 -0.093 0.000 2.114 53 Y HA -0.324 4.229 4.550 0.004 0.000 0.282 53 Y C 2.077 177.888 175.900 -0.149 0.000 1.165 53 Y CA 2.616 60.386 58.100 -0.549 0.000 1.148 53 Y CB -0.553 37.515 38.460 -0.653 0.000 0.972 53 Y HN 0.456 nan 8.280 nan 0.000 0.504 54 D N -0.898 119.514 120.400 0.020 0.000 2.149 54 D HA -0.288 4.354 4.640 0.004 0.000 0.198 54 D C 2.101 178.392 176.300 -0.015 0.000 0.990 54 D CA 1.557 55.554 54.000 -0.005 0.000 0.839 54 D CB -1.143 39.715 40.800 0.097 0.000 0.948 54 D HN 0.447 nan 8.370 nan 0.000 0.460 55 F N 1.704 121.604 119.950 -0.084 0.000 2.113 55 F HA -0.077 4.454 4.527 0.007 0.000 0.297 55 F C 2.324 178.063 175.800 -0.101 0.000 1.103 55 F CA 0.729 58.692 58.000 -0.061 0.000 1.248 55 F CB -0.195 38.803 39.000 -0.004 0.000 0.999 55 F HN -0.187 nan 8.300 nan 0.000 0.475 56 I N 0.156 120.644 120.570 -0.136 0.000 2.163 56 I HA -0.256 3.916 4.170 0.004 0.000 0.243 56 I C 2.489 178.335 176.117 -0.452 0.000 1.085 56 I CA 1.153 62.305 61.300 -0.246 0.000 1.347 56 I CB -1.629 36.410 38.000 0.064 0.000 1.044 56 I HN 0.259 nan 8.210 nan 0.000 0.408 57 L N 1.297 122.206 121.223 -0.523 0.000 2.012 57 L HA -0.206 4.136 4.340 0.004 0.000 0.210 57 L C 2.444 179.070 176.870 -0.407 0.000 1.073 57 L CA 1.869 56.353 54.840 -0.593 0.000 0.748 57 L CB -0.784 40.960 42.059 -0.525 0.000 0.891 57 L HN 0.253 nan 8.230 nan 0.000 0.431 58 E N -0.681 119.338 120.200 -0.302 0.000 2.058 58 E HA -0.229 4.124 4.350 0.004 0.000 0.194 58 E C 2.067 178.503 176.600 -0.274 0.000 0.997 58 E CA 1.277 57.541 56.400 -0.226 0.000 0.801 58 E CB -0.146 29.471 29.700 -0.137 0.000 0.746 58 E HN 0.361 nan 8.360 nan 0.000 0.450 59 K N 0.658 120.823 120.400 -0.392 0.000 2.097 59 K HA -0.094 4.228 4.320 0.004 0.000 0.206 59 K C 2.135 178.560 176.600 -0.292 0.000 1.049 59 K CA 0.894 56.960 56.287 -0.368 0.000 0.933 59 K CB -0.295 31.900 32.500 -0.507 0.000 0.717 59 K HN 0.246 nan 8.250 nan 0.000 0.442 60 I N 0.997 121.358 120.570 -0.347 0.000 2.252 60 I HA -0.258 3.914 4.170 0.004 0.000 0.245 60 I C 2.181 178.152 176.117 -0.243 0.000 1.102 60 I CA 1.214 62.324 61.300 -0.316 0.000 1.385 60 I CB -0.211 37.505 38.000 -0.475 0.000 1.064 60 I HN 0.121 nan 8.210 nan 0.000 0.414 61 K N 0.701 120.956 120.400 -0.242 0.000 2.147 61 K HA -0.144 4.178 4.320 0.004 0.000 0.205 61 K C 1.795 178.320 176.600 -0.124 0.000 1.049 61 K CA 0.947 57.136 56.287 -0.164 0.000 0.936 61 K CB -0.026 32.388 32.500 -0.143 0.000 0.722 61 K HN 0.090 nan 8.250 nan 0.000 0.446 62 K N 0.541 120.862 120.400 -0.132 0.000 2.555 62 K HA -0.035 4.287 4.320 0.004 0.000 0.193 62 K C 1.785 178.333 176.600 -0.087 0.000 1.032 62 K CA 1.047 57.274 56.287 -0.099 0.000 1.004 62 K CB -0.261 32.179 32.500 -0.099 0.000 0.804 62 K HN 0.362 nan 8.250 nan 0.000 0.496 63 T N -3.014 111.482 114.554 -0.097 0.000 2.995 63 T HA -0.001 4.352 4.350 0.004 0.000 0.269 63 T C 1.606 176.271 174.700 -0.059 0.000 1.091 63 T CA 1.151 63.205 62.100 -0.077 0.000 1.128 63 T CB -0.106 68.713 68.868 -0.081 0.000 0.891 63 T HN 0.318 nan 8.240 nan 0.000 0.492 64 G N 1.324 110.088 108.800 -0.061 0.000 2.225 64 G HA2 -0.249 3.713 3.960 0.004 0.000 0.254 64 G HA3 -0.249 3.713 3.960 0.004 0.000 0.254 64 G C 0.088 174.963 174.900 -0.042 0.000 0.988 64 G CA 0.034 45.106 45.100 -0.046 0.000 0.625 64 G HN 0.608 nan 8.290 nan 0.000 0.527 65 K N 1.672 122.044 120.400 -0.047 0.000 2.436 65 K HA 0.236 4.558 4.320 0.004 0.000 0.282 65 K C 0.591 177.166 176.600 -0.043 0.000 1.044 65 K CA -0.214 56.049 56.287 -0.040 0.000 1.028 65 K CB 0.813 33.288 32.500 -0.042 0.000 0.919 65 K HN 0.689 nan 8.250 nan 0.000 0.474 66 E N 2.513 122.697 120.200 -0.027 0.000 2.417 66 E HA 0.022 4.375 4.350 0.004 0.000 0.261 66 E C -0.843 175.748 176.600 -0.016 0.000 1.000 66 E CA -0.264 56.124 56.400 -0.021 0.000 0.919 66 E CB 0.576 30.271 29.700 -0.009 0.000 0.955 66 E HN 0.148 nan 8.360 nan 0.000 0.455 67 V N 7.486 127.387 119.914 -0.022 0.000 2.348 67 V HA 0.147 4.270 4.120 0.004 0.000 0.270 67 V C 1.287 177.402 176.094 0.034 0.000 1.037 67 V CA -0.562 61.739 62.300 0.001 0.000 0.872 67 V CB 0.947 32.745 31.823 -0.043 0.000 1.002 67 V HN 0.714 nan 8.190 nan 0.000 0.464 68 R N 2.596 123.127 120.500 0.052 0.000 2.119 68 R HA 0.091 4.434 4.340 0.004 0.000 0.222 68 R C 0.769 177.108 176.300 0.065 0.000 1.088 68 R CA 1.029 57.158 56.100 0.048 0.000 0.984 68 R CB 0.156 30.481 30.300 0.041 0.000 0.884 68 R HN 0.815 nan 8.270 nan 0.000 0.447 69 S N -2.108 113.654 115.700 0.104 0.000 2.595 69 S HA 0.658 5.131 4.470 0.004 0.000 0.270 69 S C -0.608 174.109 174.600 0.195 0.000 1.145 69 S CA -0.423 57.845 58.200 0.114 0.000 0.825 69 S CB 2.067 65.305 63.200 0.062 0.000 1.107 69 S HN 0.255 nan 8.310 nan 0.000 0.461 70 G N 0.129 109.036 108.800 0.179 0.000 2.692 70 G HA2 0.805 4.768 3.960 0.004 0.000 0.291 70 G HA3 0.805 4.768 3.960 0.004 0.000 0.291 70 G C -1.765 173.116 174.900 -0.030 0.000 1.423 70 G CA -0.783 44.376 45.100 0.098 0.000 0.843 70 G HN 1.099 nan 8.290 nan 0.000 0.486 71 K N -0.858 119.422 120.400 -0.201 0.000 2.578 71 K HA 0.596 4.918 4.320 0.004 0.000 0.287 71 K C -1.472 174.967 176.600 -0.268 0.000 1.010 71 K CA -0.976 55.156 56.287 -0.258 0.000 0.889 71 K CB 1.849 34.234 32.500 -0.191 0.000 1.514 71 K HN 0.533 nan 8.250 nan 0.000 0.424 72 Q N 1.306 120.953 119.800 -0.254 0.000 2.256 72 Q HA 0.438 4.781 4.340 0.004 0.000 0.257 72 Q C -1.370 174.530 176.000 -0.167 0.000 0.936 72 Q CA -0.792 54.943 55.803 -0.113 0.000 0.903 72 Q CB 1.107 29.815 28.738 -0.050 0.000 1.263 72 Q HN 0.522 nan 8.270 nan 0.000 0.440 73 L N 0.000 121.085 121.223 -0.230 0.000 2.949 73 L HA 0.000 4.342 4.340 0.004 0.000 0.249 73 L CA 0.000 54.691 54.840 -0.249 0.000 0.813 73 L CB 0.000 41.728 42.059 -0.551 0.000 0.961 73 L HN 0.000 nan 8.230 nan 0.000 0.502