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 3cqz_1_I DATA FIRST_RESID 2 DATA SEQUENCE TTFRFCRDCN NMLYPREDKE NNRLLFECRT CSYVEEAGSP LVYRHELITN DATA SEQUENCE IGETAGVVQD IGSDPTLPRS DRECPKCHSR ENVFFQSQQR RKDTSMVLFF DATA SEQUENCE VCLSCSHIFT SDQKNKRTQF S 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.767 174.700 0.111 0.000 1.109 2 T CA 0.000 62.157 62.100 0.095 0.000 1.349 2 T CB 0.000 68.896 68.868 0.047 0.000 0.612 3 T N -0.028 114.607 114.554 0.135 0.000 2.956 3 T HA 0.754 5.104 4.350 -0.000 0.000 0.312 3 T C -1.799 172.994 174.700 0.156 0.000 1.151 3 T CA -0.667 61.519 62.100 0.143 0.000 1.024 3 T CB 1.930 70.829 68.868 0.052 0.000 1.140 3 T HN 0.048 nan 8.240 nan 0.000 0.473 4 F N 1.361 121.213 119.950 -0.163 0.000 2.469 4 F HA 0.715 5.242 4.527 -0.000 0.000 0.332 4 F C 0.810 176.373 175.800 -0.395 0.000 1.103 4 F CA -1.092 56.715 58.000 -0.320 0.000 0.979 4 F CB 2.074 40.907 39.000 -0.279 0.000 1.137 4 F HN 0.536 nan 8.300 nan 0.000 0.463 5 R N 2.675 122.836 120.500 -0.564 0.000 2.711 5 R HA 0.678 5.018 4.340 -0.000 0.000 0.284 5 R C -1.542 174.364 176.300 -0.657 0.000 0.968 5 R CA -0.762 55.070 56.100 -0.447 0.000 0.924 5 R CB 1.809 31.916 30.300 -0.322 0.000 1.162 5 R HN 0.428 nan 8.270 nan 0.000 0.465 6 F N -0.237 119.654 119.950 -0.099 0.000 2.579 6 F HA 0.367 4.894 4.527 -0.000 0.000 0.324 6 F C 0.407 176.113 175.800 -0.157 0.000 1.058 6 F CA -0.837 57.103 58.000 -0.101 0.000 0.944 6 F CB 1.127 40.085 39.000 -0.069 0.000 1.245 6 F HN 0.396 nan 8.300 nan 0.000 0.477 7 C N 2.962 122.265 119.300 0.004 0.000 2.597 7 C HA 0.066 4.526 4.460 -0.000 0.000 0.412 7 C C 2.309 177.061 174.990 -0.396 0.000 1.348 7 C CA -0.124 58.719 59.018 -0.291 0.000 1.769 7 C CB -0.246 27.421 27.740 -0.122 0.000 2.641 7 C HN 1.009 nan 8.230 nan 0.000 0.612 8 R N 2.788 122.794 120.500 -0.823 0.000 2.070 8 R HA -0.088 4.252 4.340 -0.000 0.000 0.233 8 R C 1.518 177.676 176.300 -0.237 0.000 1.137 8 R CA 2.400 58.240 56.100 -0.434 0.000 0.945 8 R CB -0.316 29.751 30.300 -0.389 0.000 0.845 8 R HN 0.864 nan 8.270 nan 0.000 0.430 9 D N 0.698 120.962 120.400 -0.227 0.000 2.075 9 D HA -0.143 4.497 4.640 -0.000 0.000 0.196 9 D C 2.118 178.381 176.300 -0.062 0.000 0.985 9 D CA 1.778 55.726 54.000 -0.087 0.000 0.834 9 D CB -0.694 40.092 40.800 -0.023 0.000 0.987 9 D HN 0.453 nan 8.370 nan 0.000 0.452 10 C N -0.153 119.118 119.300 -0.048 0.000 2.495 10 C HA 0.139 4.599 4.460 -0.000 0.000 0.275 10 C C 1.046 176.035 174.990 -0.003 0.000 1.392 10 C CA -0.462 58.553 59.018 -0.005 0.000 1.766 10 C CB -1.265 26.495 27.740 0.034 0.000 1.933 10 C HN 0.386 nan 8.230 nan 0.000 0.519 11 N N 1.844 120.539 118.700 -0.008 0.000 2.747 11 N HA -0.182 4.558 4.740 -0.000 0.000 0.249 11 N C -0.697 174.889 175.510 0.126 0.000 1.107 11 N CA 0.570 53.626 53.050 0.009 0.000 0.707 11 N CB -2.017 36.412 38.487 -0.097 0.000 1.054 11 N HN 0.776 nan 8.380 nan 0.000 0.555 12 N N -0.464 118.341 118.700 0.176 0.000 2.485 12 N HA 0.400 5.140 4.740 -0.000 0.000 0.280 12 N C 0.218 175.858 175.510 0.217 0.000 1.205 12 N CA -0.674 52.510 53.050 0.224 0.000 0.959 12 N CB 0.648 39.224 38.487 0.148 0.000 1.206 12 N HN 0.133 nan 8.380 nan 0.000 0.545 13 M N 1.688 121.319 119.600 0.052 0.000 2.245 13 M HA 0.163 4.643 4.480 -0.000 0.000 0.344 13 M C -0.977 175.024 176.300 -0.499 0.000 1.170 13 M CA 0.084 55.159 55.300 -0.374 0.000 1.135 13 M CB 0.374 32.695 32.600 -0.464 0.000 1.574 13 M HN 0.300 nan 8.290 nan 0.000 0.452 14 L N 4.336 125.241 121.223 -0.531 0.000 2.343 14 L HA 0.415 4.755 4.340 -0.000 0.000 0.275 14 L C -1.342 175.368 176.870 -0.266 0.000 1.056 14 L CA -0.775 53.916 54.840 -0.248 0.000 0.804 14 L CB 0.877 42.901 42.059 -0.058 0.000 1.203 14 L HN 0.584 nan 8.230 nan 0.000 0.440 15 Y N 1.123 121.540 120.300 0.194 0.000 2.485 15 Y HA 0.422 4.972 4.550 -0.000 0.000 0.345 15 Y C -2.280 173.629 175.900 0.015 0.000 0.998 15 Y CA -3.012 55.169 58.100 0.135 0.000 1.059 15 Y CB 1.158 39.633 38.460 0.025 0.000 1.234 15 Y HN 0.375 nan 8.280 nan 0.000 0.461 16 P HA 0.254 nan 4.420 nan 0.000 0.281 16 P C -0.474 176.665 177.300 -0.269 0.000 1.286 16 P CA -0.284 62.499 63.100 -0.529 0.000 0.772 16 P CB 0.792 32.243 31.700 -0.415 0.000 0.862 17 R N 2.702 123.032 120.500 -0.282 0.000 2.810 17 R HA 0.551 4.891 4.340 -0.000 0.000 0.245 17 R C -0.381 175.810 176.300 -0.181 0.000 1.168 17 R CA -0.807 55.194 56.100 -0.165 0.000 1.096 17 R CB 1.187 31.423 30.300 -0.107 0.000 1.259 17 R HN 0.489 nan 8.270 nan 0.000 0.518 18 E N 0.010 120.138 120.200 -0.121 0.000 2.292 18 E HA 0.163 4.513 4.350 -0.000 0.000 0.272 18 E C -1.683 174.873 176.600 -0.074 0.000 0.881 18 E CA -0.968 55.370 56.400 -0.103 0.000 0.754 18 E CB 1.741 31.388 29.700 -0.089 0.000 1.201 18 E HN 0.318 nan 8.360 nan 0.000 0.425 19 D N 3.004 123.364 120.400 -0.067 0.000 2.359 19 D HA 0.059 4.699 4.640 -0.000 0.000 0.250 19 D C 0.333 176.608 176.300 -0.042 0.000 1.264 19 D CA 0.079 54.050 54.000 -0.049 0.000 0.911 19 D CB 0.821 41.595 40.800 -0.044 0.000 1.056 19 D HN 0.497 nan 8.370 nan 0.000 0.499 20 K N 2.535 122.912 120.400 -0.038 0.000 1.973 20 K HA -0.141 4.179 4.320 -0.000 0.000 0.212 20 K C 1.570 178.155 176.600 -0.026 0.000 1.047 20 K CA 1.159 57.427 56.287 -0.032 0.000 0.937 20 K CB 0.015 32.498 32.500 -0.029 0.000 0.721 20 K HN 0.550 nan 8.250 nan 0.000 0.440 21 E N 0.615 120.801 120.200 -0.023 0.000 2.511 21 E HA -0.116 4.234 4.350 -0.000 0.000 0.196 21 E C 0.562 177.151 176.600 -0.017 0.000 1.066 21 E CA 0.805 57.194 56.400 -0.019 0.000 0.871 21 E CB -0.010 29.680 29.700 -0.016 0.000 0.863 21 E HN 0.219 nan 8.360 nan 0.000 0.520 22 N N 1.200 119.888 118.700 -0.020 0.000 2.227 22 N HA 0.020 4.760 4.740 -0.000 0.000 0.196 22 N C -0.429 175.070 175.510 -0.018 0.000 1.142 22 N CA -0.033 53.007 53.050 -0.017 0.000 0.887 22 N CB 0.229 38.705 38.487 -0.018 0.000 1.022 22 N HN 0.099 nan 8.380 nan 0.000 0.500 23 N N 1.615 120.301 118.700 -0.022 0.000 2.726 23 N HA -0.169 4.571 4.740 -0.000 0.000 0.253 23 N C -0.643 174.853 175.510 -0.024 0.000 1.059 23 N CA 0.720 53.756 53.050 -0.023 0.000 0.701 23 N CB -0.828 37.649 38.487 -0.017 0.000 0.899 23 N HN 0.584 nan 8.380 nan 0.000 0.548 24 R N -1.382 119.099 120.500 -0.032 0.000 2.855 24 R HA 0.740 5.080 4.340 -0.000 0.000 0.266 24 R C -0.841 175.425 176.300 -0.056 0.000 1.034 24 R CA -1.105 54.975 56.100 -0.033 0.000 0.944 24 R CB 1.185 31.471 30.300 -0.022 0.000 1.219 24 R HN 0.014 nan 8.270 nan 0.000 0.474 25 L N 1.550 122.737 121.223 -0.060 0.000 2.296 25 L HA 0.521 4.861 4.340 -0.000 0.000 0.286 25 L C -1.324 175.468 176.870 -0.130 0.000 1.023 25 L CA -0.518 54.249 54.840 -0.121 0.000 0.812 25 L CB 1.345 43.333 42.059 -0.119 0.000 1.223 25 L HN 0.588 nan 8.230 nan 0.000 0.421 26 L N 4.343 125.435 121.223 -0.219 0.000 2.323 26 L HA 0.562 4.902 4.340 -0.000 0.000 0.265 26 L C -1.198 175.444 176.870 -0.379 0.000 1.012 26 L CA -0.634 54.108 54.840 -0.165 0.000 0.820 26 L CB 2.002 44.001 42.059 -0.100 0.000 1.334 26 L HN 0.433 nan 8.230 nan 0.000 0.427 27 F N 0.259 120.197 119.950 -0.020 0.000 2.467 27 F HA 0.364 4.891 4.527 -0.000 0.000 0.336 27 F C 0.194 176.008 175.800 0.024 0.000 1.123 27 F CA -0.577 57.421 58.000 -0.004 0.000 0.964 27 F CB 1.791 40.775 39.000 -0.027 0.000 1.136 27 F HN 0.418 nan 8.300 nan 0.000 0.447 28 E N 1.434 121.758 120.200 0.206 0.000 2.235 28 E HA 0.563 4.913 4.350 -0.000 0.000 0.265 28 E C -1.239 175.528 176.600 0.279 0.000 0.940 28 E CA -1.060 55.450 56.400 0.185 0.000 0.819 28 E CB 1.968 31.730 29.700 0.104 0.000 1.206 28 E HN 0.553 nan 8.360 nan 0.000 0.409 29 C N 1.151 120.619 119.300 0.279 0.000 2.398 29 C HA 0.373 4.833 4.460 -0.000 0.000 0.364 29 C C 0.796 175.933 174.990 0.246 0.000 1.219 29 C CA -0.517 58.668 59.018 0.277 0.000 2.312 29 C CB -0.033 27.862 27.740 0.258 0.000 2.428 29 C HN 0.792 nan 8.230 nan 0.000 0.564 30 R N 2.780 123.446 120.500 0.276 0.000 2.609 30 R HA 0.148 4.488 4.340 -0.000 0.000 0.326 30 R C 0.573 176.946 176.300 0.121 0.000 1.090 30 R CA 0.042 56.234 56.100 0.154 0.000 1.072 30 R CB 0.188 30.525 30.300 0.061 0.000 1.330 30 R HN 0.791 nan 8.270 nan 0.000 0.572 31 T N -0.685 113.948 114.554 0.131 0.000 2.986 31 T HA 0.092 4.442 4.350 -0.000 0.000 0.264 31 T C 0.592 175.344 174.700 0.086 0.000 0.964 31 T CA 0.126 62.285 62.100 0.099 0.000 0.895 31 T CB 0.368 69.297 68.868 0.103 0.000 1.163 31 T HN 0.486 nan 8.240 nan 0.000 0.517 32 C N -0.885 118.478 119.300 0.105 0.000 3.175 32 C HA 0.729 5.189 4.460 -0.000 0.000 0.375 32 C C 0.721 175.778 174.990 0.111 0.000 2.777 32 C CA -0.544 58.534 59.018 0.100 0.000 1.221 32 C CB 1.021 28.828 27.740 0.111 0.000 3.182 32 C HN -0.011 nan 8.230 nan 0.000 0.440 33 S N -0.655 115.113 115.700 0.112 0.000 2.575 33 S HA 0.224 4.694 4.470 -0.000 0.000 0.237 33 S C -0.268 174.392 174.600 0.101 0.000 0.975 33 S CA -0.132 58.120 58.200 0.087 0.000 0.960 33 S CB -0.627 62.604 63.200 0.051 0.000 0.822 33 S HN 0.630 nan 8.310 nan 0.000 0.472 34 Y N 3.465 123.794 120.300 0.048 0.000 2.712 34 Y HA 0.236 4.786 4.550 -0.000 0.000 0.333 34 Y C -0.094 175.841 175.900 0.058 0.000 1.225 34 Y CA 0.092 58.222 58.100 0.051 0.000 1.499 34 Y CB 0.360 38.853 38.460 0.056 0.000 1.288 34 Y HN 0.074 nan 8.280 nan 0.000 0.575 35 V N 3.595 123.038 119.914 -0.785 0.000 3.049 35 V HA 0.694 4.814 4.120 -0.000 0.000 0.309 35 V C -1.236 174.468 176.094 -0.649 0.000 1.148 35 V CA -1.182 60.817 62.300 -0.502 0.000 0.990 35 V CB 1.875 33.565 31.823 -0.222 0.000 1.039 35 V HN 0.804 nan 8.190 nan 0.000 0.430 36 E N 0.745 120.813 120.200 -0.221 0.000 2.390 36 E HA 0.465 4.815 4.350 -0.000 0.000 0.277 36 E C -0.955 175.675 176.600 0.050 0.000 0.939 36 E CA -1.018 55.340 56.400 -0.070 0.000 0.769 36 E CB 2.341 32.082 29.700 0.069 0.000 1.251 36 E HN 0.905 nan 8.360 nan 0.000 0.450 37 E N 1.182 121.410 120.200 0.045 0.000 2.425 37 E HA 0.325 4.675 4.350 -0.000 0.000 0.258 37 E C -0.519 176.180 176.600 0.164 0.000 1.151 37 E CA -0.560 55.883 56.400 0.071 0.000 0.958 37 E CB 0.573 30.299 29.700 0.042 0.000 0.968 37 E HN 0.538 nan 8.360 nan 0.000 0.451 38 A N 1.273 124.200 122.820 0.178 0.000 2.327 38 A HA 0.469 4.789 4.320 -0.000 0.000 0.283 38 A C 0.650 178.318 177.584 0.140 0.000 1.127 38 A CA -0.154 52.046 52.037 0.272 0.000 0.810 38 A CB 0.898 20.084 19.000 0.310 0.000 1.066 38 A HN 0.717 nan 8.150 nan 0.000 0.492 39 G N 0.343 109.208 108.800 0.108 0.000 3.639 39 G HA2 0.456 4.416 3.960 -0.000 0.000 0.279 39 G HA3 0.456 4.416 3.960 -0.000 0.000 0.279 39 G C 0.115 175.051 174.900 0.061 0.000 1.312 39 G CA 0.667 45.805 45.100 0.063 0.000 1.355 39 G HN 1.849 nan 8.290 nan 0.000 0.595 40 S N -0.251 115.495 115.700 0.077 0.000 3.079 40 S HA 0.058 4.528 4.470 -0.000 0.000 0.226 40 S C -2.528 172.132 174.600 0.100 0.000 0.574 40 S CA -0.157 58.087 58.200 0.073 0.000 0.814 40 S CB 0.393 63.630 63.200 0.062 0.000 1.008 40 S HN 0.030 nan 8.310 nan 0.000 0.640 41 P HA 0.229 nan 4.420 nan 0.000 0.251 41 P C 0.479 177.828 177.300 0.082 0.000 1.223 41 P CA -0.041 63.100 63.100 0.068 0.000 0.796 41 P CB -0.082 31.643 31.700 0.041 0.000 1.068 42 L N 1.048 122.323 121.223 0.087 0.000 2.485 42 L HA 0.044 4.384 4.340 -0.000 0.000 0.279 42 L C 1.296 178.247 176.870 0.134 0.000 1.124 42 L CA 0.336 55.232 54.840 0.093 0.000 0.888 42 L CB 0.227 42.328 42.059 0.069 0.000 1.217 42 L HN -0.291 nan 8.230 nan 0.000 0.464 43 V N 5.910 125.916 119.914 0.153 0.000 2.649 43 V HA 0.012 4.132 4.120 -0.000 0.000 0.248 43 V C -0.084 176.155 176.094 0.241 0.000 1.054 43 V CA 0.894 63.312 62.300 0.195 0.000 1.073 43 V CB -0.526 31.385 31.823 0.146 0.000 0.699 43 V HN 0.831 nan 8.190 nan 0.000 0.463 44 Y N -0.036 120.306 120.300 0.070 0.000 2.521 44 Y HA 0.592 5.142 4.550 -0.000 0.000 0.326 44 Y C -0.838 175.112 175.900 0.083 0.000 1.176 44 Y CA -1.498 56.647 58.100 0.075 0.000 1.079 44 Y CB 0.964 39.462 38.460 0.064 0.000 1.341 44 Y HN 0.052 nan 8.280 nan 0.000 0.456 45 R N 4.436 124.572 120.500 -0.605 0.000 2.535 45 R HA 0.390 4.730 4.340 -0.000 0.000 0.274 45 R C -2.516 173.458 176.300 -0.542 0.000 1.090 45 R CA -0.694 55.112 56.100 -0.490 0.000 0.930 45 R CB 1.326 31.531 30.300 -0.159 0.000 1.223 45 R HN 0.874 nan 8.270 nan 0.000 0.441 46 H N 2.474 121.231 119.070 -0.522 0.000 2.589 46 H HA 0.349 4.905 4.556 -0.000 0.000 0.335 46 H C -1.326 173.927 175.328 -0.124 0.000 1.019 46 H CA -0.568 55.313 56.048 -0.278 0.000 1.213 46 H CB 1.525 31.184 29.762 -0.172 0.000 1.472 46 H HN 0.635 nan 8.280 nan 0.000 0.508 47 E N 6.566 126.738 120.200 -0.047 0.000 2.063 47 E HA 0.091 4.441 4.350 -0.000 0.000 0.265 47 E C 0.760 177.233 176.600 -0.212 0.000 0.919 47 E CA -0.545 55.775 56.400 -0.133 0.000 0.756 47 E CB 1.162 30.836 29.700 -0.042 0.000 1.120 47 E HN 0.524 nan 8.360 nan 0.000 0.414 48 L N 2.283 123.313 121.223 -0.322 0.000 2.083 48 L HA -0.032 4.308 4.340 -0.000 0.000 0.209 48 L C 0.853 177.667 176.870 -0.094 0.000 1.083 48 L CA 1.599 56.295 54.840 -0.239 0.000 0.752 48 L CB -0.391 41.546 42.059 -0.203 0.000 0.899 48 L HN 0.579 nan 8.230 nan 0.000 0.433 49 I N -0.541 119.987 120.570 -0.069 0.000 2.420 49 I HA 0.154 4.324 4.170 -0.000 0.000 0.282 49 I C 0.071 176.181 176.117 -0.013 0.000 1.019 49 I CA 0.163 61.448 61.300 -0.026 0.000 1.130 49 I CB 1.815 39.804 38.000 -0.018 0.000 1.262 49 I HN -0.141 nan 8.210 nan 0.000 0.454 50 T N 3.310 117.866 114.554 0.004 0.000 2.887 50 T HA 0.407 4.757 4.350 -0.000 0.000 0.288 50 T C 0.580 175.299 174.700 0.032 0.000 1.021 50 T CA -0.425 61.683 62.100 0.013 0.000 1.000 50 T CB 1.142 70.019 68.868 0.014 0.000 1.034 50 T HN 0.622 nan 8.240 nan 0.000 0.467 51 N N 2.011 120.733 118.700 0.037 0.000 2.322 51 N HA 0.278 5.017 4.740 -0.000 0.000 0.181 51 N C 0.135 175.667 175.510 0.037 0.000 1.088 51 N CA -0.156 52.928 53.050 0.057 0.000 0.885 51 N CB 0.252 38.788 38.487 0.082 0.000 1.013 51 N HN 0.539 nan 8.380 nan 0.000 0.472 52 I N 0.747 121.330 120.570 0.022 0.000 2.752 52 I HA -0.071 4.099 4.170 -0.000 0.000 0.289 52 I C 1.446 177.560 176.117 -0.006 0.000 1.197 52 I CA 0.840 62.145 61.300 0.008 0.000 1.432 52 I CB 0.351 38.354 38.000 0.004 0.000 1.359 52 I HN 0.315 nan 8.210 nan 0.000 0.571 53 G N 3.799 112.584 108.800 -0.024 0.000 2.195 53 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.246 53 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.246 53 G C 0.895 175.750 174.900 -0.076 0.000 0.984 53 G CA 0.363 45.435 45.100 -0.046 0.000 0.633 53 G HN 0.667 nan 8.290 nan 0.000 0.525 54 E N 0.254 120.401 120.200 -0.088 0.000 2.171 54 E HA -0.104 4.246 4.350 -0.000 0.000 0.197 54 E C 2.294 178.692 176.600 -0.337 0.000 0.997 54 E CA 1.920 58.213 56.400 -0.179 0.000 0.810 54 E CB -0.023 29.559 29.700 -0.197 0.000 0.738 54 E HN 0.737 nan 8.360 nan 0.000 0.467 55 T N -2.665 111.725 114.554 -0.272 0.000 3.145 55 T HA 0.516 4.866 4.350 -0.000 0.000 0.281 55 T C 0.304 174.908 174.700 -0.161 0.000 1.003 55 T CA 0.017 61.992 62.100 -0.208 0.000 0.901 55 T CB 0.653 69.387 68.868 -0.222 0.000 1.112 55 T HN 0.195 nan 8.240 nan 0.000 0.535 56 A N 0.814 123.537 122.820 -0.160 0.000 2.616 56 A HA 0.415 4.735 4.320 -0.000 0.000 0.234 56 A C 1.717 179.149 177.584 -0.255 0.000 1.024 56 A CA 0.812 52.752 52.037 -0.161 0.000 0.758 56 A CB -1.099 17.820 19.000 -0.135 0.000 0.939 56 A HN 1.775 nan 8.150 nan 0.000 0.510 57 G N 0.575 109.255 108.800 -0.200 0.000 2.159 57 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.227 57 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.227 57 G C 0.133 174.899 174.900 -0.223 0.000 0.986 57 G CA -0.007 44.954 45.100 -0.231 0.000 0.651 57 G HN 1.575 nan 8.290 nan 0.000 0.523 58 V N 2.382 122.201 119.914 -0.157 0.000 2.326 58 V HA 0.462 4.582 4.120 -0.000 0.000 0.249 58 V C 0.966 177.044 176.094 -0.027 0.000 1.114 58 V CA 0.196 62.457 62.300 -0.066 0.000 1.028 58 V CB 0.540 32.379 31.823 0.027 0.000 1.170 58 V HN 0.990 nan 8.190 nan 0.000 0.494 59 V N 2.623 122.516 119.914 -0.035 0.000 2.919 59 V HA 0.539 4.659 4.120 -0.000 0.000 0.316 59 V C 1.096 177.189 176.094 -0.001 0.000 1.077 59 V CA -0.693 61.594 62.300 -0.021 0.000 0.977 59 V CB 1.945 33.745 31.823 -0.039 0.000 1.039 59 V HN 0.481 nan 8.190 nan 0.000 0.441 60 Q N 1.569 121.373 119.800 0.007 0.000 2.182 60 Q HA -0.242 4.098 4.340 -0.000 0.000 0.213 60 Q C 1.214 177.222 176.000 0.014 0.000 1.000 60 Q CA 2.821 58.634 55.803 0.016 0.000 0.889 60 Q CB -0.552 28.193 28.738 0.013 0.000 0.932 60 Q HN 0.948 nan 8.270 nan 0.000 0.415 61 D N -0.790 119.611 120.400 0.001 0.000 2.352 61 D HA 0.048 4.688 4.640 -0.000 0.000 0.236 61 D C 0.996 177.293 176.300 -0.005 0.000 1.148 61 D CA -0.030 53.969 54.000 -0.001 0.000 0.844 61 D CB -0.236 40.558 40.800 -0.010 0.000 0.933 61 D HN 0.342 nan 8.370 nan 0.000 0.507 62 I N -0.024 120.546 120.570 0.000 0.000 2.567 62 I HA -0.098 4.072 4.170 -0.000 0.000 0.257 62 I C 1.929 178.050 176.117 0.008 0.000 1.184 62 I CA 1.244 62.541 61.300 -0.005 0.000 1.451 62 I CB 0.154 38.162 38.000 0.013 0.000 1.089 62 I HN 0.063 nan 8.210 nan 0.000 0.441 63 G N -1.021 107.792 108.800 0.021 0.000 2.662 63 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.212 63 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.212 63 G C 1.415 176.322 174.900 0.012 0.000 1.141 63 G CA 0.510 45.625 45.100 0.026 0.000 0.797 63 G HN 0.513 nan 8.290 nan 0.000 0.531 64 S N 0.321 116.024 115.700 0.005 0.000 2.803 64 S HA 0.098 4.568 4.470 -0.000 0.000 0.228 64 S C 0.100 174.693 174.600 -0.011 0.000 0.953 64 S CA -0.156 58.044 58.200 -0.001 0.000 0.983 64 S CB 0.062 63.261 63.200 -0.001 0.000 0.784 64 S HN 0.160 nan 8.310 nan 0.000 0.498 65 D N 2.658 123.048 120.400 -0.017 0.000 2.359 65 D HA 0.301 4.941 4.640 -0.000 0.000 0.230 65 D C -1.335 174.945 176.300 -0.033 0.000 1.118 65 D CA -2.373 51.608 54.000 -0.030 0.000 0.844 65 D CB 1.727 42.500 40.800 -0.044 0.000 1.059 65 D HN 0.077 nan 8.370 nan 0.000 0.493 66 P HA -0.060 nan 4.420 nan 0.000 0.225 66 P C 0.989 178.264 177.300 -0.042 0.000 1.156 66 P CA 0.767 63.849 63.100 -0.030 0.000 0.787 66 P CB 0.006 31.692 31.700 -0.023 0.000 0.802 67 T N -3.389 111.135 114.554 -0.050 0.000 3.148 67 T HA 0.145 4.495 4.350 -0.000 0.000 0.253 67 T C 0.807 175.455 174.700 -0.086 0.000 1.134 67 T CA -0.042 62.023 62.100 -0.059 0.000 1.051 67 T CB -0.533 68.301 68.868 -0.056 0.000 0.959 67 T HN -0.031 nan 8.240 nan 0.000 0.525 68 L N 3.054 124.219 121.223 -0.097 0.000 2.312 68 L HA 0.434 4.774 4.340 -0.000 0.000 0.281 68 L C -2.032 174.707 176.870 -0.219 0.000 1.070 68 L CA -2.562 52.189 54.840 -0.148 0.000 0.805 68 L CB 1.098 43.094 42.059 -0.105 0.000 1.174 68 L HN 0.044 nan 8.230 nan 0.000 0.434 69 P HA 0.190 nan 4.420 nan 0.000 0.271 69 P C -1.166 175.829 177.300 -0.509 0.000 1.218 69 P CA -0.241 62.529 63.100 -0.548 0.000 0.780 69 P CB 0.726 31.813 31.700 -1.023 0.000 0.901 70 R N 0.964 121.397 120.500 -0.111 0.000 2.740 70 R HA 0.675 5.015 4.340 -0.000 0.000 0.282 70 R C 0.263 176.781 176.300 0.363 0.000 0.969 70 R CA -0.673 55.502 56.100 0.124 0.000 0.918 70 R CB 1.946 32.296 30.300 0.083 0.000 1.175 70 R HN 0.673 nan 8.270 nan 0.000 0.464 71 S N -0.608 115.347 115.700 0.424 0.000 2.903 71 S HA 0.335 4.805 4.470 -0.000 0.000 0.314 71 S C -0.436 174.266 174.600 0.169 0.000 1.177 71 S CA -0.748 57.648 58.200 0.325 0.000 0.859 71 S CB 1.873 65.288 63.200 0.359 0.000 1.265 71 S HN 0.564 nan 8.310 nan 0.000 0.584 72 D N -0.122 120.329 120.400 0.085 0.000 2.454 72 D HA 0.214 4.854 4.640 -0.000 0.000 0.214 72 D C -0.089 176.197 176.300 -0.023 0.000 1.088 72 D CA -0.047 53.973 54.000 0.034 0.000 0.855 72 D CB 0.239 41.057 40.800 0.029 0.000 1.025 72 D HN 0.383 nan 8.370 nan 0.000 0.502 73 R N 2.347 122.783 120.500 -0.107 0.000 2.486 73 R HA -0.053 4.287 4.340 -0.000 0.000 0.304 73 R C 0.492 176.730 176.300 -0.103 0.000 0.913 73 R CA 0.374 56.365 56.100 -0.181 0.000 1.124 73 R CB 0.160 30.179 30.300 -0.468 0.000 0.891 73 R HN 0.209 nan 8.270 nan 0.000 0.410 74 E N 2.428 122.559 120.200 -0.115 0.000 2.493 74 E HA -0.118 4.232 4.350 -0.000 0.000 0.255 74 E C -0.240 176.164 176.600 -0.327 0.000 0.999 74 E CA -0.163 56.164 56.400 -0.122 0.000 0.934 74 E CB 0.489 30.144 29.700 -0.074 0.000 0.940 74 E HN 0.525 nan 8.360 nan 0.000 0.473 75 C N 8.030 127.146 119.300 -0.307 0.000 2.638 75 C HA 0.144 4.604 4.460 -0.000 0.000 0.410 75 C C -1.478 173.189 174.990 -0.538 0.000 1.404 75 C CA -1.573 57.088 59.018 -0.595 0.000 1.651 75 C CB -0.230 27.408 27.740 -0.171 0.000 2.495 75 C HN 0.690 nan 8.230 nan 0.000 0.606 76 P HA -0.042 nan 4.420 nan 0.000 0.249 76 P C 0.708 177.807 177.300 -0.336 0.000 1.227 76 P CA 1.301 64.191 63.100 -0.349 0.000 0.753 76 P CB -0.123 31.445 31.700 -0.220 0.000 0.966 77 K N -1.582 118.585 120.400 -0.389 0.000 2.418 77 K HA 0.085 4.405 4.320 -0.000 0.000 0.208 77 K C 1.582 177.892 176.600 -0.483 0.000 1.261 77 K CA 0.993 57.041 56.287 -0.398 0.000 0.874 77 K CB -0.139 32.156 32.500 -0.341 0.000 1.451 77 K HN 0.215 nan 8.250 nan 0.000 0.466 78 C N 0.244 119.331 119.300 -0.353 0.000 2.906 78 C HA 0.329 4.789 4.460 -0.000 0.000 0.274 78 C C 0.702 175.596 174.990 -0.160 0.000 1.257 78 C CA -0.347 58.545 59.018 -0.209 0.000 1.695 78 C CB -0.938 26.764 27.740 -0.064 0.000 1.958 78 C HN 0.559 nan 8.230 nan 0.000 0.619 79 H N 0.132 119.162 119.070 -0.065 0.000 3.366 79 H HA -0.186 4.370 4.556 -0.000 0.000 0.233 79 H C 0.821 176.120 175.328 -0.048 0.000 1.102 79 H CA 1.358 57.362 56.048 -0.073 0.000 1.184 79 H CB -1.940 27.786 29.762 -0.059 0.000 1.216 79 H HN 0.688 nan 8.280 nan 0.000 0.317 80 S N 0.367 116.086 115.700 0.033 0.000 2.560 80 S HA 0.201 4.671 4.470 -0.000 0.000 0.284 80 S C 1.288 175.912 174.600 0.041 0.000 1.327 80 S CA -0.262 57.964 58.200 0.043 0.000 1.055 80 S CB 0.689 63.918 63.200 0.048 0.000 0.868 80 S HN 0.409 nan 8.310 nan 0.000 0.506 81 R N 2.187 122.715 120.500 0.047 0.000 2.552 81 R HA 0.218 4.558 4.340 -0.000 0.000 0.314 81 R C -0.474 175.872 176.300 0.077 0.000 1.041 81 R CA -0.139 55.990 56.100 0.049 0.000 1.076 81 R CB 0.304 30.623 30.300 0.032 0.000 1.290 81 R HN 0.566 nan 8.270 nan 0.000 0.563 82 E N 2.148 122.404 120.200 0.093 0.000 2.063 82 E HA 0.120 4.470 4.350 -0.000 0.000 0.265 82 E C -0.985 175.702 176.600 0.145 0.000 0.919 82 E CA -0.374 56.089 56.400 0.105 0.000 0.756 82 E CB 1.204 30.953 29.700 0.082 0.000 1.120 82 E HN 0.340 nan 8.360 nan 0.000 0.414 83 N N -0.582 118.225 118.700 0.178 0.000 2.455 83 N HA 0.502 5.242 4.740 -0.000 0.000 0.278 83 N C -0.626 175.020 175.510 0.227 0.000 1.291 83 N CA -0.925 52.260 53.050 0.225 0.000 0.780 83 N CB 1.458 40.122 38.487 0.295 0.000 1.520 83 N HN 0.034 nan 8.380 nan 0.000 0.486 84 V N -2.359 117.674 119.914 0.199 0.000 2.850 84 V HA 0.904 5.024 4.120 -0.000 0.000 0.315 84 V C -0.663 175.552 176.094 0.201 0.000 1.064 84 V CA -0.901 61.483 62.300 0.142 0.000 0.979 84 V CB 0.689 32.552 31.823 0.068 0.000 1.039 84 V HN 0.814 nan 8.190 nan 0.000 0.452 85 F N 1.429 121.368 119.950 -0.018 0.000 2.613 85 F HA 0.955 5.482 4.527 -0.000 0.000 0.310 85 F C -1.184 174.507 175.800 -0.182 0.000 1.085 85 F CA -1.586 56.209 58.000 -0.342 0.000 0.945 85 F CB 1.688 40.204 39.000 -0.807 0.000 1.298 85 F HN 0.739 nan 8.300 nan 0.000 0.455 86 F N -0.487 119.431 119.950 -0.052 0.000 2.626 86 F HA 0.690 5.217 4.527 -0.000 0.000 0.311 86 F C -0.714 175.112 175.800 0.044 0.000 1.088 86 F CA -1.261 56.710 58.000 -0.049 0.000 0.949 86 F CB 1.427 40.382 39.000 -0.075 0.000 1.322 86 F HN 0.815 nan 8.300 nan 0.000 0.461 87 Q N 0.487 120.430 119.800 0.239 0.000 2.222 87 Q HA 0.423 4.763 4.340 -0.000 0.000 0.211 87 Q C -0.203 176.037 176.000 0.401 0.000 1.013 87 Q CA -0.799 55.119 55.803 0.191 0.000 0.993 87 Q CB 1.438 30.242 28.738 0.111 0.000 1.151 87 Q HN 0.855 nan 8.270 nan 0.000 0.544 88 S N 0.379 116.291 115.700 0.353 0.000 2.510 88 S HA 0.014 4.484 4.470 -0.000 0.000 0.279 88 S C 0.461 175.155 174.600 0.157 0.000 1.284 88 S CA -0.362 58.041 58.200 0.339 0.000 1.059 88 S CB 0.557 63.972 63.200 0.360 0.000 0.901 88 S HN 0.579 nan 8.310 nan 0.000 0.491 89 Q N 2.902 122.746 119.800 0.073 0.000 2.472 89 Q HA 0.065 4.405 4.340 -0.000 0.000 0.208 89 Q C 0.360 176.354 176.000 -0.011 0.000 0.958 89 Q CA 0.487 56.285 55.803 -0.008 0.000 0.932 89 Q CB -0.129 28.547 28.738 -0.103 0.000 1.007 89 Q HN 0.752 nan 8.270 nan 0.000 0.508 90 Q N 0.711 120.518 119.800 0.011 0.000 2.395 90 Q HA 0.052 4.392 4.340 -0.000 0.000 0.271 90 Q C 0.195 176.207 176.000 0.019 0.000 1.026 90 Q CA 0.395 56.206 55.803 0.014 0.000 0.900 90 Q CB 0.660 29.416 28.738 0.030 0.000 1.266 90 Q HN -0.155 nan 8.270 nan 0.000 0.430 91 R N 2.384 122.891 120.500 0.012 0.000 3.135 91 R HA 0.263 4.603 4.340 -0.000 0.000 0.343 91 R C -0.632 175.678 176.300 0.016 0.000 1.227 91 R CA -0.120 55.987 56.100 0.012 0.000 1.227 91 R CB 0.252 30.554 30.300 0.003 0.000 1.436 91 R HN 0.460 nan 8.270 nan 0.000 0.595 92 R N 0.203 120.717 120.500 0.023 0.000 2.536 92 R HA 0.274 4.614 4.340 -0.000 0.000 0.279 92 R C 0.830 177.144 176.300 0.023 0.000 1.001 92 R CA -0.596 55.518 56.100 0.023 0.000 1.027 92 R CB 1.600 31.916 30.300 0.027 0.000 1.096 92 R HN -0.021 nan 8.270 nan 0.000 0.502 93 K N 0.683 121.095 120.400 0.020 0.000 2.097 93 K HA -0.099 4.221 4.320 -0.000 0.000 0.205 93 K C 0.711 177.322 176.600 0.020 0.000 1.050 93 K CA 1.318 57.616 56.287 0.018 0.000 0.938 93 K CB 0.179 32.688 32.500 0.015 0.000 0.718 93 K HN 0.513 nan 8.250 nan 0.000 0.442 94 D N 0.752 121.165 120.400 0.021 0.000 2.371 94 D HA -0.043 4.597 4.640 -0.000 0.000 0.234 94 D C 0.038 176.354 176.300 0.027 0.000 1.049 94 D CA 0.549 54.562 54.000 0.021 0.000 0.907 94 D CB -0.240 40.572 40.800 0.020 0.000 0.891 94 D HN 0.100 nan 8.370 nan 0.000 0.531 95 T N 0.819 115.393 114.554 0.033 0.000 2.868 95 T HA 0.250 4.600 4.350 -0.000 0.000 0.292 95 T C 1.020 175.742 174.700 0.036 0.000 1.028 95 T CA -0.613 61.514 62.100 0.045 0.000 1.059 95 T CB 1.474 70.379 68.868 0.061 0.000 0.991 95 T HN 0.135 nan 8.240 nan 0.000 0.531 96 S N 1.437 117.161 115.700 0.040 0.000 2.641 96 S HA 0.311 4.781 4.470 -0.000 0.000 0.261 96 S C 0.710 175.313 174.600 0.004 0.000 1.257 96 S CA -0.778 57.431 58.200 0.014 0.000 0.983 96 S CB 0.314 63.515 63.200 0.002 0.000 0.990 96 S HN 0.647 nan 8.310 nan 0.000 0.572 97 M N 0.865 120.449 119.600 -0.027 0.000 2.484 97 M HA 0.262 4.742 4.480 -0.000 0.000 0.307 97 M C -0.189 176.051 176.300 -0.099 0.000 1.149 97 M CA -0.193 55.084 55.300 -0.038 0.000 0.972 97 M CB 0.596 33.178 32.600 -0.029 0.000 1.400 97 M HN 0.426 nan 8.290 nan 0.000 0.508 98 V N 1.943 121.767 119.914 -0.150 0.000 2.999 98 V HA 0.068 4.188 4.120 -0.000 0.000 0.307 98 V C 0.224 176.038 176.094 -0.467 0.000 1.084 98 V CA 0.385 62.502 62.300 -0.306 0.000 1.155 98 V CB 0.925 32.529 31.823 -0.364 0.000 0.975 98 V HN 0.309 nan 8.190 nan 0.000 0.490 99 L N 4.780 125.624 121.223 -0.631 0.000 2.317 99 L HA 0.537 4.877 4.340 -0.000 0.000 0.281 99 L C -1.011 175.147 176.870 -1.186 0.000 1.024 99 L CA -0.301 54.061 54.840 -0.795 0.000 0.810 99 L CB 1.492 43.024 42.059 -0.878 0.000 1.240 99 L HN 0.457 nan 8.230 nan 0.000 0.427 100 F N 1.940 121.312 119.950 -0.964 0.000 2.458 100 F HA 0.506 5.033 4.527 -0.000 0.000 0.336 100 F C -0.127 174.877 175.800 -1.326 0.000 1.114 100 F CA -0.393 56.939 58.000 -1.114 0.000 0.987 100 F CB 1.270 39.558 39.000 -1.186 0.000 1.130 100 F HN 0.143 nan 8.300 nan 0.000 0.458 101 F N 1.786 121.248 119.950 -0.814 0.000 2.470 101 F HA 0.699 5.226 4.527 -0.000 0.000 0.329 101 F C -0.315 175.098 175.800 -0.646 0.000 1.072 101 F CA -1.163 56.334 58.000 -0.838 0.000 0.989 101 F CB 1.646 39.716 39.000 -1.551 0.000 1.193 101 F HN -0.022 nan 8.300 nan 0.000 0.481 102 V N 1.814 121.687 119.914 -0.069 0.000 2.407 102 V HA 0.166 4.286 4.120 -0.000 0.000 0.291 102 V C -0.558 175.649 176.094 0.188 0.000 1.018 102 V CA -1.121 61.226 62.300 0.078 0.000 0.842 102 V CB 1.538 33.457 31.823 0.161 0.000 0.996 102 V HN 0.963 nan 8.190 nan 0.000 0.426 103 C N 6.467 125.945 119.300 0.297 0.000 2.619 103 C HA 0.275 4.735 4.460 -0.000 0.000 0.389 103 C C 1.795 176.901 174.990 0.193 0.000 1.314 103 C CA -0.210 58.990 59.018 0.303 0.000 1.678 103 C CB -1.365 26.571 27.740 0.327 0.000 2.398 103 C HN 0.941 nan 8.230 nan 0.000 0.582 104 L N 4.630 125.947 121.223 0.157 0.000 2.376 104 L HA -0.031 4.309 4.340 -0.000 0.000 0.219 104 L C 2.490 179.416 176.870 0.093 0.000 1.133 104 L CA 0.982 55.891 54.840 0.114 0.000 0.816 104 L CB -0.298 41.820 42.059 0.098 0.000 0.933 104 L HN 0.801 nan 8.230 nan 0.000 0.449 105 S N -0.691 115.066 115.700 0.095 0.000 2.414 105 S HA -0.132 4.338 4.470 -0.000 0.000 0.227 105 S C 1.771 176.414 174.600 0.072 0.000 1.022 105 S CA 1.088 59.331 58.200 0.072 0.000 0.958 105 S CB -0.099 63.138 63.200 0.061 0.000 0.797 105 S HN 0.732 nan 8.310 nan 0.000 0.493 106 C N -0.840 118.518 119.300 0.096 0.000 3.757 106 C HA 0.616 5.076 4.460 -0.000 0.000 0.358 106 C C 1.027 176.092 174.990 0.125 0.000 1.484 106 C CA 0.289 59.363 59.018 0.093 0.000 1.862 106 C CB 0.132 27.915 27.740 0.072 0.000 2.654 106 C HN 0.322 nan 8.230 nan 0.000 0.699 107 S N -0.067 115.727 115.700 0.157 0.000 2.541 107 S HA -0.190 4.280 4.470 -0.000 0.000 0.262 107 S C -0.130 174.613 174.600 0.239 0.000 1.321 107 S CA 1.079 59.378 58.200 0.165 0.000 1.243 107 S CB -2.149 61.125 63.200 0.124 0.000 1.531 107 S HN 1.006 nan 8.310 nan 0.000 0.656 108 H N 1.624 120.799 119.070 0.175 0.000 2.722 108 H HA 0.579 5.135 4.556 -0.000 0.000 0.328 108 H C 0.017 175.545 175.328 0.333 0.000 1.067 108 H CA 0.156 56.341 56.048 0.229 0.000 1.447 108 H CB 0.236 30.111 29.762 0.189 0.000 1.469 108 H HN 0.394 nan 8.280 nan 0.000 0.544 109 I N 7.658 128.186 120.570 -0.070 0.000 2.315 109 I HA 0.205 4.375 4.170 -0.000 0.000 0.291 109 I C -0.431 175.538 176.117 -0.247 0.000 1.006 109 I CA -0.452 60.763 61.300 -0.141 0.000 1.265 109 I CB 0.124 38.112 38.000 -0.019 0.000 1.387 109 I HN 0.451 nan 8.210 nan 0.000 0.475 110 F N 2.548 122.315 119.950 -0.305 0.000 2.640 110 F HA 0.878 5.405 4.527 -0.000 0.000 0.324 110 F C -0.384 175.390 175.800 -0.043 0.000 1.077 110 F CA -0.787 57.146 58.000 -0.111 0.000 0.965 110 F CB 1.427 40.383 39.000 -0.072 0.000 1.351 110 F HN 0.208 nan 8.300 nan 0.000 0.487 111 T N -0.874 113.760 114.554 0.133 0.000 2.916 111 T HA 0.307 4.657 4.350 -0.000 0.000 0.292 111 T C 0.380 175.109 174.700 0.048 0.000 1.055 111 T CA -0.318 61.707 62.100 -0.126 0.000 1.009 111 T CB 1.566 70.341 68.868 -0.155 0.000 1.118 111 T HN 0.775 nan 8.240 nan 0.000 0.497 112 S N -0.701 114.942 115.700 -0.096 0.000 2.558 112 S HA 0.047 4.517 4.470 -0.000 0.000 0.217 112 S C 0.457 175.015 174.600 -0.069 0.000 0.975 112 S CA -0.167 58.024 58.200 -0.015 0.000 0.912 112 S CB -0.373 62.789 63.200 -0.062 0.000 0.776 112 S HN 0.696 nan 8.310 nan 0.000 0.526 113 D N 2.363 122.690 120.400 -0.122 0.000 2.389 113 D HA 0.082 4.722 4.640 -0.000 0.000 0.263 113 D C 0.826 177.124 176.300 -0.003 0.000 1.255 113 D CA 0.367 54.323 54.000 -0.074 0.000 0.914 113 D CB 0.616 41.371 40.800 -0.075 0.000 1.116 113 D HN 0.390 nan 8.370 nan 0.000 0.502 114 Q N 2.466 122.263 119.800 -0.005 0.000 2.398 114 Q HA 0.042 4.382 4.340 -0.000 0.000 0.204 114 Q C 0.531 176.541 176.000 0.017 0.000 0.932 114 Q CA 0.453 56.262 55.803 0.011 0.000 0.916 114 Q CB 0.498 29.238 28.738 0.003 0.000 1.024 114 Q HN 0.368 nan 8.270 nan 0.000 0.504 115 K N 1.631 122.039 120.400 0.014 0.000 2.862 115 K HA 0.099 4.419 4.320 -0.000 0.000 0.229 115 K C -0.313 176.306 176.600 0.033 0.000 1.107 115 K CA -0.207 56.091 56.287 0.019 0.000 1.222 115 K CB -0.256 32.252 32.500 0.013 0.000 1.067 115 K HN -0.006 nan 8.250 nan 0.000 0.464 116 N N 2.201 120.928 118.700 0.046 0.000 2.405 116 N HA -0.000 4.740 4.740 -0.000 0.000 0.260 116 N C 0.164 175.705 175.510 0.052 0.000 1.152 116 N CA 0.209 53.301 53.050 0.070 0.000 0.948 116 N CB 0.599 39.152 38.487 0.110 0.000 1.111 116 N HN 0.030 nan 8.380 nan 0.000 0.485 117 K N 2.662 123.090 120.400 0.047 0.000 2.414 117 K HA 0.186 4.506 4.320 -0.000 0.000 0.204 117 K C -0.003 176.598 176.600 0.003 0.000 1.026 117 K CA -0.134 56.167 56.287 0.023 0.000 1.108 117 K CB 0.795 33.307 32.500 0.020 0.000 0.855 117 K HN 0.429 nan 8.250 nan 0.000 0.517 118 R N 0.532 121.030 120.500 -0.003 0.000 2.528 118 R HA 0.164 4.503 4.340 -0.000 0.000 0.271 118 R C 1.235 177.421 176.300 -0.190 0.000 1.056 118 R CA 0.016 56.054 56.100 -0.103 0.000 1.117 118 R CB 0.921 31.142 30.300 -0.130 0.000 1.085 118 R HN 0.055 nan 8.270 nan 0.000 0.530 119 T N -1.420 112.983 114.554 -0.251 0.000 3.499 119 T HA -0.014 4.336 4.350 -0.000 0.000 0.227 119 T C 0.396 174.844 174.700 -0.419 0.000 0.946 119 T CA -0.323 61.636 62.100 -0.235 0.000 1.368 119 T CB -0.271 68.529 68.868 -0.114 0.000 1.227 119 T HN 0.635 nan 8.240 nan 0.000 0.398 120 Q N 0.666 120.282 119.800 -0.307 0.000 2.260 120 Q HA 0.555 4.895 4.340 -0.000 0.000 0.238 120 Q C -1.277 174.479 176.000 -0.406 0.000 0.948 120 Q CA -0.769 54.865 55.803 -0.282 0.000 0.895 120 Q CB 0.397 29.097 28.738 -0.064 0.000 1.218 120 Q HN 0.461 nan 8.270 nan 0.000 0.470 121 F N 0.762 120.749 119.950 0.063 0.000 2.432 121 F HA 0.455 4.982 4.527 -0.000 0.000 0.329 121 F C 0.590 176.384 175.800 -0.009 0.000 1.076 121 F CA -0.433 57.585 58.000 0.030 0.000 1.018 121 F CB 1.757 40.767 39.000 0.017 0.000 1.201 121 F HN 0.867 nan 8.300 nan 0.000 0.489 122 S N 0.000 115.798 115.700 0.163 0.000 2.498 122 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 122 S CA 0.000 58.236 58.200 0.060 0.000 1.107 122 S CB 0.000 63.210 63.200 0.017 0.000 0.593 122 S HN 0.000 nan 8.310 nan 0.000 0.517