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 3fki_1_I DATA FIRST_RESID 2 DATA SEQUENCE TTFRFCRDCN NMLYPREDKE NNRLLFECRT CSYVEEAGSP LVYRHELITN DATA SEQUENCE IGETAGVVQD IGSDPTLPRS DRECPKCHSR ENVFFQSQQR RKDTSMVLFF DATA SEQUENCE VCLSCSHIFT SDQKNKRTQ 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 0.000 174.733 174.700 0.054 0.000 1.109 2 T CA 0.000 62.161 62.100 0.102 0.000 1.349 2 T CB 0.000 68.986 68.868 0.197 0.000 0.612 3 T N 3.407 117.950 114.554 -0.019 0.000 3.177 3 T HA -0.129 4.221 4.350 0.000 0.000 0.439 3 T C -0.040 174.535 174.700 -0.207 0.000 0.771 3 T CA 1.072 63.070 62.100 -0.171 0.000 2.254 3 T CB -2.513 66.279 68.868 -0.128 0.000 1.667 3 T HN 0.747 nan 8.240 nan 0.000 0.619 4 F N -0.631 119.168 119.950 -0.251 0.000 2.284 4 F HA 0.815 5.342 4.527 0.000 0.000 0.297 4 F C 0.772 176.247 175.800 -0.541 0.000 1.215 4 F CA -1.559 56.198 58.000 -0.404 0.000 1.120 4 F CB 0.751 39.536 39.000 -0.358 0.000 1.426 4 F HN 0.278 nan 8.300 nan 0.000 0.514 5 R N -0.377 119.884 120.500 -0.398 0.000 2.912 5 R HA 0.609 4.949 4.340 0.000 0.000 0.262 5 R C -1.797 174.151 176.300 -0.586 0.000 1.057 5 R CA -0.917 54.854 56.100 -0.548 0.000 0.981 5 R CB 1.671 31.768 30.300 -0.339 0.000 1.201 5 R HN 0.684 nan 8.270 nan 0.000 0.484 6 F N 0.063 119.958 119.950 -0.092 0.000 2.557 6 F HA 0.452 4.979 4.527 0.000 0.000 0.336 6 F C 0.431 176.118 175.800 -0.188 0.000 1.058 6 F CA -0.917 57.021 58.000 -0.103 0.000 0.988 6 F CB 1.006 39.944 39.000 -0.103 0.000 1.275 6 F HN 0.505 nan 8.300 nan 0.000 0.488 7 C N 0.493 119.751 119.300 -0.070 0.000 2.398 7 C HA 0.776 5.236 4.460 0.000 0.000 0.364 7 C C 0.625 175.388 174.990 -0.378 0.000 1.219 7 C CA -1.217 57.489 59.018 -0.519 0.000 2.312 7 C CB 0.782 28.165 27.740 -0.596 0.000 2.428 7 C HN 1.030 nan 8.230 nan 0.000 0.564 8 R N 1.831 122.023 120.500 -0.513 0.000 3.074 8 R HA 0.424 4.764 4.340 0.000 0.000 0.193 8 R C 1.141 177.357 176.300 -0.141 0.000 0.992 8 R CA 0.593 56.565 56.100 -0.214 0.000 1.177 8 R CB -0.401 29.837 30.300 -0.104 0.000 0.860 8 R HN 0.898 nan 8.270 nan 0.000 0.490 9 D N -1.063 119.304 120.400 -0.055 0.000 4.494 9 D HA -0.384 4.256 4.640 0.000 0.000 0.296 9 D C -0.260 176.021 176.300 -0.032 0.000 0.698 9 D CA 2.125 56.113 54.000 -0.020 0.000 1.701 9 D CB -1.472 39.338 40.800 0.016 0.000 0.986 9 D HN 0.815 nan 8.370 nan 0.000 0.424 10 C N -0.875 118.402 119.300 -0.038 0.000 2.319 10 C HA 0.715 5.175 4.460 0.000 0.000 0.323 10 C C -0.128 174.825 174.990 -0.061 0.000 1.277 10 C CA -1.393 57.601 59.018 -0.039 0.000 1.517 10 C CB 0.427 28.159 27.740 -0.015 0.000 2.206 10 C HN 0.437 nan 8.230 nan 0.000 0.486 11 N N 3.444 122.094 118.700 -0.083 0.000 2.416 11 N HA 0.300 5.040 4.740 0.000 0.000 0.271 11 N C -0.383 175.073 175.510 -0.089 0.000 1.245 11 N CA 0.771 53.749 53.050 -0.119 0.000 0.940 11 N CB -0.070 38.294 38.487 -0.204 0.000 1.175 11 N HN 0.891 nan 8.380 nan 0.000 0.483 12 N N 1.052 119.743 118.700 -0.015 0.000 2.902 12 N HA 0.396 5.136 4.740 0.000 0.000 0.268 12 N C -1.044 174.546 175.510 0.133 0.000 1.450 12 N CA -0.831 52.244 53.050 0.042 0.000 0.819 12 N CB 0.796 39.312 38.487 0.049 0.000 1.540 12 N HN 0.338 nan 8.380 nan 0.000 0.545 13 M N 1.246 120.888 119.600 0.071 0.000 2.243 13 M HA 0.363 4.843 4.480 0.000 0.000 0.341 13 M C -1.496 174.664 176.300 -0.235 0.000 1.130 13 M CA 0.194 55.451 55.300 -0.072 0.000 1.162 13 M CB 0.298 32.759 32.600 -0.231 0.000 1.497 13 M HN 0.337 nan 8.290 nan 0.000 0.456 14 L N 5.253 126.296 121.223 -0.299 0.000 2.322 14 L HA 0.475 4.815 4.340 0.000 0.000 0.281 14 L C -1.487 175.191 176.870 -0.320 0.000 1.014 14 L CA -0.732 54.001 54.840 -0.178 0.000 0.815 14 L CB 1.174 43.251 42.059 0.030 0.000 1.247 14 L HN 0.689 nan 8.230 nan 0.000 0.421 15 Y N 2.924 123.319 120.300 0.159 0.000 2.468 15 Y HA 0.493 5.043 4.550 0.000 0.000 0.342 15 Y C -2.166 173.784 175.900 0.085 0.000 1.021 15 Y CA -2.638 55.520 58.100 0.097 0.000 1.079 15 Y CB 1.493 39.982 38.460 0.048 0.000 1.226 15 Y HN 0.376 nan 8.280 nan 0.000 0.460 16 P HA 0.427 nan 4.420 nan 0.000 0.284 16 P C -0.876 176.399 177.300 -0.043 0.000 1.253 16 P CA -0.504 62.551 63.100 -0.075 0.000 0.800 16 P CB 1.666 33.288 31.700 -0.132 0.000 0.961 17 R N 0.466 120.907 120.500 -0.100 0.000 2.781 17 R HA 0.383 4.724 4.340 0.000 0.000 0.269 17 R C -0.678 175.570 176.300 -0.087 0.000 1.025 17 R CA -0.818 55.245 56.100 -0.062 0.000 0.914 17 R CB 2.255 32.541 30.300 -0.022 0.000 1.236 17 R HN 0.537 nan 8.270 nan 0.000 0.465 18 E N 1.242 121.408 120.200 -0.058 0.000 2.179 18 E HA 0.066 4.416 4.350 0.000 0.000 0.275 18 E C -1.172 175.403 176.600 -0.042 0.000 0.945 18 E CA -0.510 55.857 56.400 -0.054 0.000 0.792 18 E CB 1.402 31.078 29.700 -0.041 0.000 1.125 18 E HN 0.393 nan 8.360 nan 0.000 0.397 19 D N 3.965 124.340 120.400 -0.041 0.000 2.343 19 D HA 0.031 4.671 4.640 0.000 0.000 0.255 19 D C 0.296 176.582 176.300 -0.023 0.000 1.187 19 D CA 0.148 54.130 54.000 -0.030 0.000 0.875 19 D CB 0.982 41.765 40.800 -0.028 0.000 1.136 19 D HN 0.452 nan 8.370 nan 0.000 0.469 20 K N 2.598 122.986 120.400 -0.019 0.000 2.432 20 K HA -0.049 4.271 4.320 0.000 0.000 0.196 20 K C 1.395 177.987 176.600 -0.013 0.000 1.038 20 K CA 0.403 56.681 56.287 -0.016 0.000 0.986 20 K CB 0.714 33.206 32.500 -0.014 0.000 0.782 20 K HN 0.517 nan 8.250 nan 0.000 0.485 21 E N 0.697 120.890 120.200 -0.013 0.000 2.101 21 E HA 0.026 4.376 4.350 0.000 0.000 0.194 21 E C 1.267 177.861 176.600 -0.010 0.000 0.950 21 E CA 0.080 56.474 56.400 -0.010 0.000 0.917 21 E CB 0.299 29.993 29.700 -0.009 0.000 0.963 21 E HN 0.096 nan 8.360 nan 0.000 0.476 22 N N 1.431 120.125 118.700 -0.010 0.000 2.461 22 N HA -0.011 4.729 4.740 0.000 0.000 0.188 22 N C -0.742 174.762 175.510 -0.011 0.000 1.134 22 N CA 0.211 53.256 53.050 -0.009 0.000 0.878 22 N CB 0.073 38.555 38.487 -0.007 0.000 0.972 22 N HN 0.217 nan 8.380 nan 0.000 0.456 23 N N 1.277 119.969 118.700 -0.014 0.000 2.525 23 N HA -0.192 4.548 4.740 0.000 0.000 0.283 23 N C -0.721 174.777 175.510 -0.019 0.000 1.259 23 N CA 0.709 53.749 53.050 -0.018 0.000 0.689 23 N CB -0.899 37.579 38.487 -0.014 0.000 0.899 23 N HN 0.572 nan 8.380 nan 0.000 0.541 24 R N -1.172 119.312 120.500 -0.027 0.000 2.643 24 R HA 0.613 4.954 4.340 0.000 0.000 0.269 24 R C -0.894 175.372 176.300 -0.057 0.000 1.037 24 R CA -1.165 54.916 56.100 -0.031 0.000 0.894 24 R CB 1.091 31.380 30.300 -0.017 0.000 1.238 24 R HN 0.053 nan 8.270 nan 0.000 0.459 25 L N 2.217 123.393 121.223 -0.079 0.000 2.416 25 L HA 0.378 4.718 4.340 0.000 0.000 0.272 25 L C -1.179 175.578 176.870 -0.188 0.000 1.161 25 L CA 0.163 54.904 54.840 -0.166 0.000 0.845 25 L CB 0.637 42.563 42.059 -0.222 0.000 1.119 25 L HN 0.642 nan 8.230 nan 0.000 0.464 26 L N 6.032 127.109 121.223 -0.244 0.000 2.404 26 L HA 0.410 4.750 4.340 0.000 0.000 0.272 26 L C -1.001 175.748 176.870 -0.201 0.000 0.980 26 L CA -0.384 54.364 54.840 -0.154 0.000 0.836 26 L CB 1.295 43.314 42.059 -0.067 0.000 1.238 26 L HN 0.450 nan 8.230 nan 0.000 0.408 27 F N 2.179 122.161 119.950 0.053 0.000 2.438 27 F HA 0.370 4.897 4.527 0.000 0.000 0.356 27 F C 0.633 176.509 175.800 0.127 0.000 1.099 27 F CA -0.269 57.783 58.000 0.085 0.000 1.185 27 F CB 1.027 40.082 39.000 0.091 0.000 1.115 27 F HN 0.479 nan 8.300 nan 0.000 0.526 28 E N 1.682 122.072 120.200 0.316 0.000 2.416 28 E HA 0.594 4.944 4.350 0.000 0.000 0.273 28 E C -1.692 175.109 176.600 0.335 0.000 0.935 28 E CA -1.057 55.518 56.400 0.292 0.000 0.784 28 E CB 1.565 31.371 29.700 0.178 0.000 1.301 28 E HN 0.552 nan 8.360 nan 0.000 0.454 29 C N 0.834 120.329 119.300 0.324 0.000 2.470 29 C HA 0.614 5.074 4.460 0.000 0.000 0.341 29 C C 0.513 175.656 174.990 0.254 0.000 1.190 29 C CA -0.529 58.669 59.018 0.300 0.000 1.904 29 C CB 0.732 28.611 27.740 0.233 0.000 2.354 29 C HN 0.938 nan 8.230 nan 0.000 0.509 30 R N 0.901 121.553 120.500 0.253 0.000 2.404 30 R HA 0.119 4.459 4.340 0.000 0.000 0.237 30 R C 1.538 177.903 176.300 0.108 0.000 0.907 30 R CA 0.370 56.556 56.100 0.143 0.000 1.063 30 R CB 0.288 30.629 30.300 0.068 0.000 1.134 30 R HN 0.810 nan 8.270 nan 0.000 0.529 31 T N 0.023 114.651 114.554 0.123 0.000 2.894 31 T HA -0.049 4.301 4.350 0.000 0.000 0.258 31 T C 1.520 176.266 174.700 0.077 0.000 1.043 31 T CA 0.998 63.149 62.100 0.085 0.000 1.141 31 T CB -0.077 68.837 68.868 0.077 0.000 0.873 31 T HN 0.383 nan 8.240 nan 0.000 0.449 32 C N 0.021 119.379 119.300 0.098 0.000 3.036 32 C HA 0.754 5.214 4.460 0.000 0.000 0.227 32 C C 1.334 176.391 174.990 0.112 0.000 2.998 32 C CA -0.610 58.467 59.018 0.098 0.000 1.926 32 C CB 0.699 28.504 27.740 0.109 0.000 3.074 32 C HN 0.183 nan 8.230 nan 0.000 0.408 33 S N -1.175 114.602 115.700 0.128 0.000 2.937 33 S HA 0.232 4.702 4.470 0.000 0.000 0.252 33 S C -0.475 174.207 174.600 0.136 0.000 1.022 33 S CA -0.236 58.031 58.200 0.111 0.000 1.079 33 S CB -0.508 62.733 63.200 0.069 0.000 1.035 33 S HN 0.623 nan 8.310 nan 0.000 0.594 34 Y N 2.791 123.130 120.300 0.065 0.000 2.620 34 Y HA 0.302 4.852 4.550 0.000 0.000 0.330 34 Y C -0.416 175.533 175.900 0.082 0.000 1.186 34 Y CA 0.547 58.689 58.100 0.069 0.000 1.467 34 Y CB 0.358 38.863 38.460 0.075 0.000 1.262 34 Y HN 0.003 nan 8.280 nan 0.000 0.550 35 V N 6.474 126.111 119.914 -0.461 0.000 2.760 35 V HA 0.412 4.532 4.120 0.000 0.000 0.309 35 V C -1.020 174.791 176.094 -0.472 0.000 1.077 35 V CA -0.961 61.172 62.300 -0.278 0.000 0.910 35 V CB 1.888 33.642 31.823 -0.115 0.000 1.008 35 V HN 0.797 nan 8.190 nan 0.000 0.424 36 E N 2.120 122.224 120.200 -0.161 0.000 2.408 36 E HA 0.626 4.976 4.350 0.000 0.000 0.275 36 E C -0.802 175.859 176.600 0.101 0.000 0.935 36 E CA -1.063 55.309 56.400 -0.046 0.000 0.775 36 E CB 2.292 32.042 29.700 0.083 0.000 1.277 36 E HN 0.773 nan 8.360 nan 0.000 0.455 37 E N 1.101 121.355 120.200 0.090 0.000 2.397 37 E HA 0.458 4.808 4.350 0.000 0.000 0.254 37 E C -0.570 176.172 176.600 0.236 0.000 1.231 37 E CA -0.882 55.582 56.400 0.108 0.000 0.954 37 E CB 0.664 30.401 29.700 0.062 0.000 1.024 37 E HN 0.560 nan 8.360 nan 0.000 0.481 38 A N 0.794 123.735 122.820 0.202 0.000 2.331 38 A HA 0.453 4.773 4.320 0.000 0.000 0.283 38 A C 0.908 178.626 177.584 0.222 0.000 1.142 38 A CA -0.016 52.226 52.037 0.342 0.000 0.812 38 A CB 0.883 20.002 19.000 0.198 0.000 1.074 38 A HN 0.770 nan 8.150 nan 0.000 0.497 39 G N 1.095 110.025 108.800 0.217 0.000 2.404 39 G HA2 0.215 4.175 3.960 0.000 0.000 0.214 39 G HA3 0.215 4.175 3.960 0.000 0.000 0.214 39 G C 0.692 175.656 174.900 0.105 0.000 1.189 39 G CA 1.181 46.347 45.100 0.110 0.000 0.789 39 G HN 1.410 nan 8.290 nan 0.000 0.533 40 S N 0.056 115.839 115.700 0.139 0.000 2.538 40 S HA 0.562 5.032 4.470 0.000 0.000 0.288 40 S C -2.336 172.355 174.600 0.150 0.000 1.108 40 S CA -1.293 56.975 58.200 0.115 0.000 0.971 40 S CB 2.692 65.944 63.200 0.086 0.000 1.041 40 S HN 0.055 nan 8.310 nan 0.000 0.483 41 P HA 0.142 nan 4.420 nan 0.000 0.263 41 P C -0.244 177.099 177.300 0.072 0.000 1.386 41 P CA -0.073 63.068 63.100 0.069 0.000 0.797 41 P CB -0.279 31.440 31.700 0.033 0.000 1.381 42 L N 0.039 121.328 121.223 0.110 0.000 2.276 42 L HA 0.136 4.476 4.340 0.000 0.000 0.286 42 L C 1.278 178.244 176.870 0.160 0.000 1.061 42 L CA -0.064 54.836 54.840 0.100 0.000 0.807 42 L CB 1.204 43.313 42.059 0.083 0.000 1.177 42 L HN -0.307 nan 8.230 nan 0.000 0.429 43 V N 5.176 125.168 119.914 0.130 0.000 2.256 43 V HA -0.016 4.104 4.120 0.000 0.000 0.240 43 V C 0.019 176.268 176.094 0.259 0.000 1.036 43 V CA 1.497 63.910 62.300 0.188 0.000 1.008 43 V CB -0.683 31.238 31.823 0.163 0.000 0.648 43 V HN 0.880 nan 8.190 nan 0.000 0.453 44 Y N -0.930 119.402 120.300 0.054 0.000 2.592 44 Y HA 0.705 5.255 4.550 0.000 0.000 0.334 44 Y C -0.815 175.121 175.900 0.060 0.000 1.136 44 Y CA -1.712 56.417 58.100 0.048 0.000 1.042 44 Y CB 1.163 39.629 38.460 0.009 0.000 1.325 44 Y HN 0.043 nan 8.280 nan 0.000 0.457 45 R N 2.486 122.956 120.500 -0.050 0.000 2.387 45 R HA 0.311 4.651 4.340 0.000 0.000 0.314 45 R C -0.331 175.975 176.300 0.009 0.000 0.958 45 R CA -0.508 55.514 56.100 -0.129 0.000 0.846 45 R CB 0.859 31.155 30.300 -0.007 0.000 1.147 45 R HN 1.087 nan 8.270 nan 0.000 0.447 46 H N 2.601 121.593 119.070 -0.130 0.000 2.294 46 H HA 0.033 4.589 4.556 0.000 0.000 0.306 46 H C -0.554 174.818 175.328 0.073 0.000 1.065 46 H CA 1.776 57.876 56.048 0.085 0.000 1.343 46 H CB 0.282 30.072 29.762 0.045 0.000 1.396 46 H HN 0.778 nan 8.280 nan 0.000 0.506 47 E N -0.893 119.425 120.200 0.198 0.000 5.927 47 E HA -0.198 4.152 4.350 0.000 0.000 0.230 47 E C -0.214 176.476 176.600 0.150 0.000 1.566 47 E CA 0.267 56.742 56.400 0.125 0.000 1.286 47 E CB -0.676 29.070 29.700 0.077 0.000 0.975 47 E HN 0.519 nan 8.360 nan 0.000 0.314 48 L N 4.198 125.494 121.223 0.121 0.000 2.262 48 L HA 0.283 4.623 4.340 0.000 0.000 0.197 48 L C 1.183 178.092 176.870 0.065 0.000 1.073 48 L CA 0.246 55.148 54.840 0.104 0.000 0.800 48 L CB 0.139 42.242 42.059 0.073 0.000 0.987 48 L HN 0.461 nan 8.230 nan 0.000 0.470 49 I N 1.406 122.007 120.570 0.050 0.000 2.308 49 I HA 0.102 4.272 4.170 0.000 0.000 0.293 49 I C 0.113 176.255 176.117 0.042 0.000 1.078 49 I CA -0.173 61.151 61.300 0.041 0.000 1.292 49 I CB 0.776 38.796 38.000 0.034 0.000 1.423 49 I HN 0.180 nan 8.210 nan 0.000 0.493 50 T N 0.937 115.516 114.554 0.040 0.000 2.902 50 T HA 0.372 4.722 4.350 0.000 0.000 0.283 50 T C 0.393 175.116 174.700 0.038 0.000 1.009 50 T CA -0.813 61.309 62.100 0.037 0.000 1.051 50 T CB 1.887 70.772 68.868 0.029 0.000 0.999 50 T HN 0.396 nan 8.240 nan 0.000 0.474 51 N N 0.218 118.942 118.700 0.039 0.000 2.220 51 N HA 0.225 4.965 4.740 0.000 0.000 0.195 51 N C 0.264 175.791 175.510 0.029 0.000 1.123 51 N CA -0.289 52.791 53.050 0.050 0.000 0.874 51 N CB -0.244 38.281 38.487 0.063 0.000 0.995 51 N HN 0.795 nan 8.380 nan 0.000 0.498 52 I N -2.432 118.146 120.570 0.013 0.000 2.882 52 I HA 0.524 4.694 4.170 0.000 0.000 0.286 52 I C 1.626 177.721 176.117 -0.037 0.000 1.139 52 I CA -0.045 61.250 61.300 -0.008 0.000 1.379 52 I CB 0.210 38.208 38.000 -0.004 0.000 1.410 52 I HN 0.110 nan 8.210 nan 0.000 0.594 53 G N 1.795 110.557 108.800 -0.063 0.000 2.299 53 G HA2 -0.304 3.656 3.960 0.000 0.000 0.237 53 G HA3 -0.304 3.656 3.960 0.000 0.000 0.237 53 G C 0.876 175.675 174.900 -0.169 0.000 1.027 53 G CA 0.409 45.449 45.100 -0.100 0.000 0.619 53 G HN 0.753 nan 8.290 nan 0.000 0.513 54 E N 0.309 120.396 120.200 -0.188 0.000 2.333 54 E HA -0.016 4.334 4.350 0.000 0.000 0.198 54 E C 2.147 178.472 176.600 -0.457 0.000 1.007 54 E CA 1.437 57.599 56.400 -0.398 0.000 0.845 54 E CB -0.108 29.384 29.700 -0.346 0.000 0.766 54 E HN 0.620 nan 8.360 nan 0.000 0.507 55 T N 0.013 114.440 114.554 -0.213 0.000 3.000 55 T HA 0.208 4.558 4.350 0.000 0.000 0.248 55 T C 0.790 175.447 174.700 -0.072 0.000 1.034 55 T CA 0.189 62.231 62.100 -0.097 0.000 1.060 55 T CB 0.314 69.163 68.868 -0.031 0.000 0.983 55 T HN 0.145 nan 8.240 nan 0.000 0.482 56 A N 1.421 124.169 122.820 -0.120 0.000 2.583 56 A HA 0.410 4.730 4.320 0.000 0.000 0.249 56 A C 1.504 179.002 177.584 -0.144 0.000 1.035 56 A CA 0.800 52.767 52.037 -0.117 0.000 0.777 56 A CB -1.051 17.870 19.000 -0.132 0.000 0.942 56 A HN 1.196 nan 8.150 nan 0.000 0.516 57 G N 0.915 109.666 108.800 -0.082 0.000 2.167 57 G HA2 0.039 3.999 3.960 0.000 0.000 0.194 57 G HA3 0.039 3.999 3.960 0.000 0.000 0.194 57 G C 0.101 175.015 174.900 0.023 0.000 1.027 57 G CA 0.098 45.158 45.100 -0.067 0.000 0.717 57 G HN 2.205 nan 8.290 nan 0.000 0.501 58 V N -1.159 118.782 119.914 0.044 0.000 2.096 58 V HA 0.648 4.768 4.120 0.000 0.000 0.259 58 V C 0.786 176.912 176.094 0.053 0.000 1.420 58 V CA -0.961 61.387 62.300 0.081 0.000 1.336 58 V CB 0.595 32.462 31.823 0.073 0.000 1.394 58 V HN 0.426 nan 8.190 nan 0.000 0.494 59 V N 2.872 122.817 119.914 0.051 0.000 2.644 59 V HA 0.263 4.383 4.120 0.000 0.000 0.295 59 V C 1.313 177.433 176.094 0.044 0.000 1.053 59 V CA -0.332 61.989 62.300 0.036 0.000 0.987 59 V CB 1.582 33.420 31.823 0.024 0.000 1.006 59 V HN 0.708 nan 8.190 nan 0.000 0.472 60 Q N 1.133 120.955 119.800 0.037 0.000 2.488 60 Q HA -0.080 4.261 4.340 0.000 0.000 0.211 60 Q C 1.062 177.083 176.000 0.035 0.000 0.967 60 Q CA 1.114 56.940 55.803 0.039 0.000 0.926 60 Q CB 0.016 28.774 28.738 0.035 0.000 0.992 60 Q HN 0.789 nan 8.270 nan 0.000 0.506 61 D N -0.517 119.900 120.400 0.030 0.000 2.328 61 D HA -0.001 4.639 4.640 0.000 0.000 0.221 61 D C 1.113 177.430 176.300 0.028 0.000 1.072 61 D CA 0.063 54.078 54.000 0.025 0.000 0.850 61 D CB 0.163 40.973 40.800 0.017 0.000 0.922 61 D HN 0.349 nan 8.370 nan 0.000 0.516 62 I N 0.845 121.438 120.570 0.039 0.000 2.756 62 I HA -0.117 4.053 4.170 0.000 0.000 0.262 62 I C 2.062 178.201 176.117 0.037 0.000 1.225 62 I CA 0.727 62.056 61.300 0.049 0.000 1.472 62 I CB 0.232 38.281 38.000 0.082 0.000 1.094 62 I HN -0.030 nan 8.210 nan 0.000 0.454 63 G N -0.315 108.506 108.800 0.034 0.000 2.484 63 G HA2 -0.226 3.734 3.960 0.000 0.000 0.218 63 G HA3 -0.226 3.734 3.960 0.000 0.000 0.218 63 G C 1.691 176.604 174.900 0.022 0.000 1.130 63 G CA 0.736 45.854 45.100 0.030 0.000 0.784 63 G HN 0.533 nan 8.290 nan 0.000 0.543 64 S N -0.076 115.635 115.700 0.019 0.000 2.453 64 S HA -0.037 4.433 4.470 0.000 0.000 0.231 64 S C 0.923 175.528 174.600 0.008 0.000 1.005 64 S CA 0.281 58.489 58.200 0.013 0.000 0.949 64 S CB -0.113 63.094 63.200 0.012 0.000 0.774 64 S HN 0.340 nan 8.310 nan 0.000 0.510 65 D N 3.480 123.884 120.400 0.008 0.000 2.382 65 D HA 0.102 4.742 4.640 0.000 0.000 0.259 65 D C -1.764 174.532 176.300 -0.006 0.000 1.224 65 D CA -1.229 52.771 54.000 0.000 0.000 0.894 65 D CB 1.382 42.183 40.800 0.003 0.000 1.127 65 D HN 0.164 nan 8.370 nan 0.000 0.487 66 P HA -0.002 nan 4.420 nan 0.000 0.240 66 P C 1.166 178.453 177.300 -0.021 0.000 1.190 66 P CA 0.505 63.599 63.100 -0.011 0.000 0.781 66 P CB 0.167 31.862 31.700 -0.007 0.000 0.931 67 T N -3.424 111.113 114.554 -0.027 0.000 3.067 67 T HA 0.122 4.472 4.350 0.000 0.000 0.257 67 T C 0.746 175.407 174.700 -0.064 0.000 1.105 67 T CA 0.121 62.198 62.100 -0.038 0.000 1.104 67 T CB -0.624 68.223 68.868 -0.035 0.000 0.925 67 T HN -0.037 nan 8.240 nan 0.000 0.498 68 L N 3.376 124.556 121.223 -0.071 0.000 2.349 68 L HA 0.407 4.747 4.340 0.000 0.000 0.275 68 L C -1.858 174.903 176.870 -0.182 0.000 1.115 68 L CA -2.360 52.400 54.840 -0.133 0.000 0.820 68 L CB 0.686 42.689 42.059 -0.094 0.000 1.135 68 L HN 0.094 nan 8.230 nan 0.000 0.445 69 P HA 0.258 nan 4.420 nan 0.000 0.274 69 P C -1.056 176.127 177.300 -0.195 0.000 1.246 69 P CA -0.538 62.382 63.100 -0.300 0.000 0.795 69 P CB 0.925 32.336 31.700 -0.482 0.000 1.006 70 R N 0.228 120.778 120.500 0.083 0.000 2.832 70 R HA 0.678 5.018 4.340 0.000 0.000 0.271 70 R C 0.195 176.728 176.300 0.388 0.000 0.996 70 R CA -0.596 55.639 56.100 0.226 0.000 0.977 70 R CB 1.756 32.134 30.300 0.130 0.000 1.168 70 R HN 0.734 nan 8.270 nan 0.000 0.482 71 S N -1.267 114.648 115.700 0.358 0.000 2.732 71 S HA 0.466 4.936 4.470 0.000 0.000 0.293 71 S C -0.768 173.921 174.600 0.148 0.000 1.159 71 S CA -0.802 57.556 58.200 0.262 0.000 0.847 71 S CB 1.865 65.239 63.200 0.290 0.000 1.169 71 S HN 0.565 nan 8.310 nan 0.000 0.501 72 D N -1.206 119.239 120.400 0.074 0.000 2.891 72 D HA 0.326 4.966 4.640 0.000 0.000 0.332 72 D C 0.433 176.730 176.300 -0.004 0.000 1.369 72 D CA -0.583 53.442 54.000 0.042 0.000 0.827 72 D CB 0.156 40.979 40.800 0.038 0.000 1.141 72 D HN 0.383 nan 8.370 nan 0.000 0.464 73 R N 0.797 121.273 120.500 -0.040 0.000 2.221 73 R HA 0.570 4.910 4.340 0.000 0.000 0.157 73 R C 0.120 176.391 176.300 -0.049 0.000 0.876 73 R CA -0.546 55.500 56.100 -0.091 0.000 1.500 73 R CB 0.291 30.452 30.300 -0.232 0.000 1.353 73 R HN 0.362 nan 8.270 nan 0.000 0.598 74 E N -0.381 119.757 120.200 -0.105 0.000 2.372 74 E HA 0.269 4.619 4.350 0.000 0.000 0.279 74 E C -1.193 175.099 176.600 -0.513 0.000 0.946 74 E CA -1.003 55.297 56.400 -0.168 0.000 0.769 74 E CB 1.147 30.781 29.700 -0.109 0.000 1.230 74 E HN 0.611 nan 8.360 nan 0.000 0.442 75 C N 1.082 120.080 119.300 -0.504 0.000 2.605 75 C HA 0.332 4.792 4.460 0.000 0.000 0.404 75 C C -1.251 173.324 174.990 -0.692 0.000 1.284 75 C CA -1.334 57.204 59.018 -0.800 0.000 2.199 75 C CB 0.121 27.707 27.740 -0.258 0.000 2.647 75 C HN 0.702 nan 8.230 nan 0.000 0.604 76 P HA -0.100 nan 4.420 nan 0.000 0.224 76 P C 1.059 178.088 177.300 -0.452 0.000 1.142 76 P CA 1.526 64.346 63.100 -0.467 0.000 0.778 76 P CB 0.075 31.590 31.700 -0.308 0.000 0.764 77 K N -2.042 118.060 120.400 -0.496 0.000 2.665 77 K HA 0.044 4.364 4.320 0.000 0.000 0.197 77 K C 1.278 177.639 176.600 -0.399 0.000 1.463 77 K CA 0.427 56.465 56.287 -0.414 0.000 1.107 77 K CB -0.076 32.255 32.500 -0.280 0.000 1.584 77 K HN 0.102 nan 8.250 nan 0.000 0.558 78 C N 1.752 120.866 119.300 -0.310 0.000 2.618 78 C HA 0.303 4.763 4.460 0.000 0.000 0.264 78 C C 0.115 175.075 174.990 -0.050 0.000 1.334 78 C CA -0.501 58.440 59.018 -0.129 0.000 1.731 78 C CB -1.437 26.265 27.740 -0.063 0.000 1.852 78 C HN 0.480 nan 8.230 nan 0.000 0.566 79 H N 1.612 120.627 119.070 -0.090 0.000 2.631 79 H HA -0.132 4.424 4.556 0.000 0.000 0.322 79 H C -0.146 175.155 175.328 -0.045 0.000 1.035 79 H CA 1.277 57.278 56.048 -0.079 0.000 1.070 79 H CB -1.370 28.351 29.762 -0.067 0.000 1.622 79 H HN 0.620 nan 8.280 nan 0.000 0.373 80 S N 0.645 116.364 115.700 0.031 0.000 2.568 80 S HA 0.473 4.943 4.470 0.000 0.000 0.293 80 S C 1.227 175.858 174.600 0.051 0.000 1.089 80 S CA -1.030 57.199 58.200 0.048 0.000 0.945 80 S CB 2.611 65.844 63.200 0.055 0.000 1.077 80 S HN 0.468 nan 8.310 nan 0.000 0.485 81 R N 0.337 120.871 120.500 0.056 0.000 2.308 81 R HA 0.184 4.524 4.340 0.000 0.000 0.202 81 R C -0.303 176.045 176.300 0.080 0.000 0.898 81 R CA 0.229 56.364 56.100 0.058 0.000 1.046 81 R CB 0.408 30.734 30.300 0.043 0.000 1.026 81 R HN 0.580 nan 8.270 nan 0.000 0.512 82 E N 2.199 122.451 120.200 0.087 0.000 1.963 82 E HA 0.141 4.491 4.350 0.000 0.000 0.274 82 E C -0.898 175.783 176.600 0.135 0.000 1.061 82 E CA -0.233 56.226 56.400 0.099 0.000 0.847 82 E CB 0.560 30.307 29.700 0.078 0.000 1.083 82 E HN 0.120 nan 8.360 nan 0.000 0.402 83 N N 1.984 120.789 118.700 0.175 0.000 2.314 83 N HA 0.302 5.042 4.740 0.000 0.000 0.294 83 N C -1.216 174.450 175.510 0.260 0.000 1.029 83 N CA -0.491 52.703 53.050 0.239 0.000 0.845 83 N CB 2.588 41.265 38.487 0.316 0.000 1.321 83 N HN 0.148 nan 8.380 nan 0.000 0.481 84 V N 3.120 123.146 119.914 0.186 0.000 2.555 84 V HA 0.774 4.894 4.120 0.000 0.000 0.302 84 V C -1.370 174.728 176.094 0.006 0.000 1.038 84 V CA -0.642 61.717 62.300 0.098 0.000 0.887 84 V CB 0.864 32.694 31.823 0.012 0.000 0.991 84 V HN 0.621 nan 8.190 nan 0.000 0.434 85 F N 5.978 125.768 119.950 -0.267 0.000 2.599 85 F HA 0.950 5.477 4.527 0.000 0.000 0.311 85 F C -1.305 174.272 175.800 -0.372 0.000 1.076 85 F CA -1.170 56.497 58.000 -0.555 0.000 0.937 85 F CB 1.599 40.049 39.000 -0.916 0.000 1.282 85 F HN 0.528 nan 8.300 nan 0.000 0.460 86 F N -0.846 119.054 119.950 -0.082 0.000 2.824 86 F HA 0.722 5.249 4.527 0.000 0.000 0.330 86 F C -1.102 174.730 175.800 0.052 0.000 1.175 86 F CA -1.612 56.330 58.000 -0.096 0.000 0.974 86 F CB 0.724 39.652 39.000 -0.120 0.000 1.430 86 F HN 0.632 nan 8.300 nan 0.000 0.507 87 Q N -0.085 119.968 119.800 0.423 0.000 2.194 87 Q HA 0.437 4.777 4.340 0.000 0.000 0.245 87 Q C -0.484 175.651 176.000 0.226 0.000 0.993 87 Q CA -1.301 54.698 55.803 0.325 0.000 0.930 87 Q CB 1.773 30.614 28.738 0.172 0.000 1.238 87 Q HN 0.783 nan 8.270 nan 0.000 0.486 88 S N 0.534 116.338 115.700 0.174 0.000 2.563 88 S HA -0.081 4.389 4.470 0.000 0.000 0.294 88 S C 0.781 175.308 174.600 -0.123 0.000 1.279 88 S CA -0.017 58.162 58.200 -0.035 0.000 1.069 88 S CB 0.390 63.637 63.200 0.078 0.000 0.828 88 S HN 0.462 nan 8.310 nan 0.000 0.497 89 Q N 2.450 122.108 119.800 -0.237 0.000 2.432 89 Q HA 0.030 4.370 4.340 0.000 0.000 0.205 89 Q C 0.672 176.587 176.000 -0.142 0.000 0.945 89 Q CA 0.392 56.056 55.803 -0.233 0.000 0.924 89 Q CB -0.142 28.408 28.738 -0.312 0.000 1.016 89 Q HN 0.793 nan 8.270 nan 0.000 0.503 90 Q N 1.750 121.487 119.800 -0.106 0.000 2.262 90 Q HA -0.016 4.324 4.340 0.000 0.000 0.272 90 Q C 0.060 176.036 176.000 -0.040 0.000 1.076 90 Q CA 0.044 55.812 55.803 -0.059 0.000 0.905 90 Q CB 0.526 29.244 28.738 -0.032 0.000 1.182 90 Q HN -0.051 nan 8.270 nan 0.000 0.390 91 R N 3.463 123.940 120.500 -0.037 0.000 2.555 91 R HA 0.124 4.464 4.340 0.000 0.000 0.272 91 R C -0.053 176.240 176.300 -0.012 0.000 1.089 91 R CA -0.031 56.052 56.100 -0.028 0.000 1.126 91 R CB -0.291 29.988 30.300 -0.036 0.000 1.250 91 R HN 0.476 nan 8.270 nan 0.000 0.551 92 R N 1.139 121.637 120.500 -0.004 0.000 2.390 92 R HA 0.082 4.422 4.340 0.000 0.000 0.291 92 R C 0.933 177.239 176.300 0.010 0.000 1.070 92 R CA -0.048 56.056 56.100 0.005 0.000 1.014 92 R CB 0.764 31.071 30.300 0.012 0.000 1.007 92 R HN -0.054 nan 8.270 nan 0.000 0.466 93 K N 1.536 121.942 120.400 0.010 0.000 2.152 93 K HA -0.169 4.151 4.320 0.000 0.000 0.206 93 K C 0.331 176.941 176.600 0.017 0.000 1.048 93 K CA 1.912 58.206 56.287 0.012 0.000 0.933 93 K CB 0.008 32.515 32.500 0.011 0.000 0.721 93 K HN 0.670 nan 8.250 nan 0.000 0.447 94 D N 0.656 121.068 120.400 0.020 0.000 2.519 94 D HA -0.043 4.597 4.640 0.000 0.000 0.238 94 D C -0.335 175.983 176.300 0.031 0.000 1.192 94 D CA -0.106 53.908 54.000 0.024 0.000 0.835 94 D CB -0.273 40.540 40.800 0.022 0.000 0.975 94 D HN -0.026 nan 8.370 nan 0.000 0.490 95 T N -1.780 112.794 114.554 0.034 0.000 2.856 95 T HA 0.433 4.783 4.350 0.000 0.000 0.292 95 T C 0.517 175.249 174.700 0.054 0.000 0.980 95 T CA -1.013 61.115 62.100 0.048 0.000 1.091 95 T CB 1.394 70.291 68.868 0.048 0.000 0.936 95 T HN 0.198 nan 8.240 nan 0.000 0.503 96 S N 2.992 118.731 115.700 0.066 0.000 2.564 96 S HA 0.241 4.711 4.470 0.000 0.000 0.278 96 S C 0.730 175.376 174.600 0.076 0.000 1.333 96 S CA -0.931 57.305 58.200 0.060 0.000 1.048 96 S CB 0.231 63.463 63.200 0.054 0.000 0.900 96 S HN 0.730 nan 8.310 nan 0.000 0.505 97 M N 2.371 122.006 119.600 0.058 0.000 2.726 97 M HA 0.114 4.594 4.480 0.000 0.000 0.211 97 M C -0.578 175.757 176.300 0.059 0.000 1.190 97 M CA -0.146 55.193 55.300 0.065 0.000 1.000 97 M CB -0.495 32.135 32.600 0.050 0.000 1.790 97 M HN 0.474 nan 8.290 nan 0.000 0.467 98 V N 1.647 121.592 119.914 0.052 0.000 2.572 98 V HA 0.121 4.241 4.120 0.000 0.000 0.291 98 V C 0.465 176.537 176.094 -0.037 0.000 1.039 98 V CA -0.331 61.955 62.300 -0.024 0.000 1.055 98 V CB 0.305 32.075 31.823 -0.088 0.000 0.969 98 V HN 0.338 nan 8.190 nan 0.000 0.482 99 L N 4.590 125.737 121.223 -0.128 0.000 2.418 99 L HA 0.449 4.789 4.340 0.000 0.000 0.265 99 L C -0.582 176.034 176.870 -0.424 0.000 1.143 99 L CA -0.065 54.650 54.840 -0.208 0.000 0.809 99 L CB 0.499 42.264 42.059 -0.490 0.000 1.124 99 L HN 0.463 nan 8.230 nan 0.000 0.456 100 F N 1.756 121.477 119.950 -0.381 0.000 2.366 100 F HA 0.392 4.919 4.527 0.000 0.000 0.366 100 F C -0.245 175.151 175.800 -0.674 0.000 1.096 100 F CA -0.333 57.424 58.000 -0.404 0.000 1.060 100 F CB 0.666 39.527 39.000 -0.232 0.000 1.282 100 F HN 0.120 nan 8.300 nan 0.000 0.450 101 F N 2.886 122.518 119.950 -0.531 0.000 2.410 101 F HA 0.574 5.102 4.527 0.000 0.000 0.348 101 F C 0.043 175.480 175.800 -0.604 0.000 1.106 101 F CA -0.755 56.834 58.000 -0.685 0.000 1.163 101 F CB 1.028 39.271 39.000 -1.261 0.000 1.129 101 F HN -0.022 nan 8.300 nan 0.000 0.516 102 V N 3.326 123.152 119.914 -0.147 0.000 2.638 102 V HA 0.294 4.414 4.120 0.000 0.000 0.306 102 V C -0.325 175.829 176.094 0.100 0.000 1.052 102 V CA -1.084 61.201 62.300 -0.026 0.000 0.885 102 V CB 1.870 33.639 31.823 -0.090 0.000 0.999 102 V HN 0.992 nan 8.190 nan 0.000 0.424 103 C N 4.219 123.628 119.300 0.181 0.000 2.396 103 C HA 0.508 4.968 4.460 0.000 0.000 0.359 103 C C 1.758 176.817 174.990 0.115 0.000 1.307 103 C CA -0.322 58.801 59.018 0.176 0.000 2.392 103 C CB 0.486 28.348 27.740 0.203 0.000 2.245 103 C HN 0.923 nan 8.230 nan 0.000 0.615 104 L N 1.569 122.851 121.223 0.099 0.000 2.200 104 L HA 0.140 4.481 4.340 0.000 0.000 0.200 104 L C 1.210 178.121 176.870 0.068 0.000 1.072 104 L CA 0.701 55.585 54.840 0.074 0.000 0.787 104 L CB -0.784 41.313 42.059 0.063 0.000 0.957 104 L HN 0.550 nan 8.230 nan 0.000 0.459 105 S N -0.843 114.899 115.700 0.069 0.000 2.489 105 S HA 0.164 4.634 4.470 0.000 0.000 0.277 105 S C 0.655 175.296 174.600 0.069 0.000 1.230 105 S CA -0.230 58.005 58.200 0.059 0.000 1.053 105 S CB 1.336 64.566 63.200 0.050 0.000 0.955 105 S HN 0.495 nan 8.310 nan 0.000 0.488 106 C N 2.909 122.246 119.300 0.062 0.000 5.885 106 C HA -0.300 4.160 4.460 0.000 0.000 0.327 106 C C 0.574 175.624 174.990 0.101 0.000 2.426 106 C CA 1.179 60.240 59.018 0.071 0.000 2.190 106 C CB -2.194 25.581 27.740 0.060 0.000 3.229 106 C HN 1.337 nan 8.230 nan 0.000 0.266 107 S N 1.218 116.991 115.700 0.121 0.000 3.578 107 S HA -0.129 4.341 4.470 0.000 0.000 0.449 107 S C -0.507 174.202 174.600 0.181 0.000 0.853 107 S CA 1.157 59.438 58.200 0.134 0.000 1.348 107 S CB -1.163 62.092 63.200 0.092 0.000 0.907 107 S HN 1.160 nan 8.310 nan 0.000 0.627 108 H N 1.580 120.731 119.070 0.136 0.000 2.458 108 H HA 0.553 5.109 4.556 0.000 0.000 0.330 108 H C -0.030 175.449 175.328 0.252 0.000 1.111 108 H CA -0.761 55.385 56.048 0.164 0.000 1.245 108 H CB 0.686 30.529 29.762 0.134 0.000 1.456 108 H HN 0.452 nan 8.280 nan 0.000 0.488 109 I N 6.807 127.123 120.570 -0.423 0.000 2.312 109 I HA 0.134 4.304 4.170 0.000 0.000 0.291 109 I C -0.580 175.398 176.117 -0.230 0.000 1.031 109 I CA -0.461 60.701 61.300 -0.229 0.000 1.293 109 I CB 0.047 37.994 38.000 -0.088 0.000 1.403 109 I HN 0.322 nan 8.210 nan 0.000 0.484 110 F N 2.591 122.480 119.950 -0.103 0.000 2.556 110 F HA 0.751 5.278 4.527 0.000 0.000 0.314 110 F C -0.217 175.585 175.800 0.003 0.000 1.106 110 F CA -0.775 57.211 58.000 -0.024 0.000 0.911 110 F CB 0.985 40.024 39.000 0.064 0.000 1.190 110 F HN 0.234 nan 8.300 nan 0.000 0.448 111 T N 0.231 114.786 114.554 0.001 0.000 2.918 111 T HA 0.304 4.654 4.350 0.000 0.000 0.283 111 T C 0.791 175.476 174.700 -0.026 0.000 1.001 111 T CA -0.277 61.695 62.100 -0.213 0.000 1.041 111 T CB 1.409 70.089 68.868 -0.313 0.000 1.028 111 T HN 0.771 nan 8.240 nan 0.000 0.511 112 S N -0.537 115.130 115.700 -0.055 0.000 2.614 112 S HA 0.090 4.560 4.470 0.000 0.000 0.230 112 S C 0.193 174.776 174.600 -0.027 0.000 0.952 112 S CA -0.593 57.622 58.200 0.024 0.000 0.949 112 S CB -0.261 63.014 63.200 0.126 0.000 0.786 112 S HN 0.688 nan 8.310 nan 0.000 0.478 113 D N 2.200 122.561 120.400 -0.066 0.000 2.390 113 D HA 0.108 4.749 4.640 0.000 0.000 0.249 113 D C 0.153 176.441 176.300 -0.020 0.000 1.144 113 D CA 0.256 54.227 54.000 -0.049 0.000 0.880 113 D CB 0.826 41.588 40.800 -0.064 0.000 1.182 113 D HN 0.372 nan 8.370 nan 0.000 0.451 114 Q N 2.582 122.375 119.800 -0.013 0.000 2.186 114 Q HA 0.154 4.495 4.340 0.000 0.000 0.241 114 Q C 0.499 176.497 176.000 -0.003 0.000 0.849 114 Q CA -0.084 55.715 55.803 -0.007 0.000 1.053 114 Q CB 0.920 29.654 28.738 -0.007 0.000 1.146 114 Q HN 0.361 nan 8.270 nan 0.000 0.475 115 K N -0.778 119.621 120.400 -0.002 0.000 2.665 115 K HA 0.114 4.434 4.320 0.000 0.000 0.197 115 K C 0.173 176.776 176.600 0.006 0.000 1.463 115 K CA -0.034 56.255 56.287 0.002 0.000 1.107 115 K CB 0.712 33.214 32.500 0.004 0.000 1.584 115 K HN -0.054 nan 8.250 nan 0.000 0.558 116 N N 1.915 120.618 118.700 0.006 0.000 2.405 116 N HA 0.180 4.920 4.740 0.000 0.000 0.299 116 N C -1.557 173.962 175.510 0.015 0.000 1.075 116 N CA -0.249 52.809 53.050 0.012 0.000 0.884 116 N CB 1.140 39.637 38.487 0.017 0.000 1.194 116 N HN -0.113 nan 8.380 nan 0.000 0.491 117 K N 2.915 123.328 120.400 0.022 0.000 2.281 117 K HA 0.415 4.735 4.320 0.000 0.000 0.272 117 K C -0.308 176.316 176.600 0.041 0.000 1.048 117 K CA -0.404 55.901 56.287 0.030 0.000 0.898 117 K CB 1.501 34.017 32.500 0.026 0.000 1.128 117 K HN 0.366 nan 8.250 nan 0.000 0.460 118 R N 0.815 121.347 120.500 0.053 0.000 2.778 118 R HA 0.305 4.645 4.340 0.000 0.000 0.277 118 R C 0.437 176.790 176.300 0.088 0.000 0.977 118 R CA -0.609 55.532 56.100 0.068 0.000 0.950 118 R CB 1.732 32.077 30.300 0.075 0.000 1.165 118 R HN 0.468 nan 8.270 nan 0.000 0.474 119 T N 0.402 115.010 114.554 0.090 0.000 3.033 119 T HA 0.012 4.362 4.350 0.000 0.000 0.248 119 T C 0.381 175.140 174.700 0.098 0.000 1.040 119 T CA 0.476 62.641 62.100 0.108 0.000 1.133 119 T CB 0.223 69.146 68.868 0.092 0.000 0.895 119 T HN 0.357 nan 8.240 nan 0.000 0.465 120 Q N 0.000 119.857 119.800 0.095 0.000 2.315 120 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 120 Q CA 0.000 55.863 55.803 0.099 0.000 1.022 120 Q CB 0.000 28.794 28.738 0.094 0.000 1.108 120 Q HN 0.000 nan 8.270 nan 0.000 0.481