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 2ja6_1_I DATA FIRST_RESID 2 DATA SEQUENCE TTFRFCRDCN NMLYPREDKE NNRLLFECRT CSYVEEAGSP LVYRHELITN DATA SEQUENCE IGETAGVVQD IGSDPTLPRS DRECPKcHSR ENVFFQSQQR RKDTSMVLFF DATA SEQUENCE VcLSCSHIFT SDQKNK 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 0.000 174.678 174.700 -0.037 0.000 1.109 2 T CA 0.000 62.105 62.100 0.008 0.000 1.349 2 T CB 0.000 68.896 68.868 0.047 0.000 0.612 3 T N 4.992 119.462 114.554 -0.139 0.000 2.465 3 T HA -0.144 4.206 4.350 0.000 0.000 0.477 3 T C 0.408 174.981 174.700 -0.213 0.000 0.908 3 T CA 0.717 62.666 62.100 -0.251 0.000 3.930 3 T CB -1.505 67.262 68.868 -0.168 0.000 0.568 3 T HN 0.465 nan 8.240 nan 0.000 0.200 4 F N 0.281 120.144 119.950 -0.145 0.000 2.380 4 F HA 0.687 5.214 4.527 0.000 0.000 0.295 4 F C 0.693 176.304 175.800 -0.316 0.000 1.292 4 F CA -1.692 56.171 58.000 -0.229 0.000 1.248 4 F CB 0.462 39.320 39.000 -0.236 0.000 1.338 4 F HN 0.287 nan 8.300 nan 0.000 0.524 5 R N -0.518 120.063 120.500 0.135 0.000 2.799 5 R HA 0.621 4.961 4.340 0.000 0.000 0.270 5 R C -1.812 174.463 176.300 -0.042 0.000 1.010 5 R CA -0.823 55.207 56.100 -0.116 0.000 0.916 5 R CB 1.734 31.986 30.300 -0.079 0.000 1.228 5 R HN 0.723 nan 8.270 nan 0.000 0.469 6 F N 0.517 120.459 119.950 -0.013 0.000 2.575 6 F HA 0.482 5.009 4.527 0.000 0.000 0.330 6 F C 0.680 176.395 175.800 -0.143 0.000 1.056 6 F CA -1.332 56.616 58.000 -0.088 0.000 0.964 6 F CB 1.396 40.377 39.000 -0.032 0.000 1.258 6 F HN 0.572 nan 8.300 nan 0.000 0.484 7 C N 0.407 119.693 119.300 -0.023 0.000 2.396 7 C HA 0.699 5.159 4.460 0.000 0.000 0.359 7 C C 0.620 175.618 174.990 0.013 0.000 1.307 7 C CA -1.003 57.831 59.018 -0.307 0.000 2.392 7 C CB 0.953 28.337 27.740 -0.594 0.000 2.245 7 C HN 0.982 nan 8.230 nan 0.000 0.615 8 R N 0.902 121.518 120.500 0.193 0.000 2.696 8 R HA 0.334 4.674 4.340 0.000 0.000 0.218 8 R C 1.216 177.629 176.300 0.188 0.000 1.202 8 R CA 0.201 56.443 56.100 0.235 0.000 1.043 8 R CB -0.123 30.352 30.300 0.293 0.000 1.292 8 R HN 0.879 nan 8.270 nan 0.000 0.521 9 D N 0.241 120.734 120.400 0.156 0.000 3.960 9 D HA -0.366 4.274 4.640 0.000 0.000 0.428 9 D C 0.860 177.209 176.300 0.082 0.000 0.534 9 D CA 2.302 56.369 54.000 0.111 0.000 1.348 9 D CB -1.320 39.550 40.800 0.117 0.000 0.550 9 D HN 0.686 nan 8.370 nan 0.000 0.304 10 C N 1.361 120.709 119.300 0.080 0.000 2.439 10 C HA 0.475 4.935 4.460 0.000 0.000 0.411 10 C C 0.680 175.682 174.990 0.020 0.000 1.337 10 C CA -0.776 58.268 59.018 0.043 0.000 1.716 10 C CB -2.149 25.612 27.740 0.036 0.000 2.332 10 C HN 0.411 nan 8.230 nan 0.000 0.594 11 N N 2.796 121.516 118.700 0.033 0.000 1.865 11 N HA -0.152 4.588 4.740 0.000 0.000 0.287 11 N C 0.107 175.566 175.510 -0.086 0.000 1.348 11 N CA 1.044 54.106 53.050 0.020 0.000 0.968 11 N CB -0.410 38.110 38.487 0.054 0.000 1.358 11 N HN 0.868 nan 8.380 nan 0.000 0.478 12 N N 0.864 119.498 118.700 -0.110 0.000 3.464 12 N HA 0.385 5.125 4.740 0.000 0.000 0.335 12 N C -0.560 174.777 175.510 -0.288 0.000 1.489 12 N CA -0.889 52.038 53.050 -0.206 0.000 0.652 12 N CB 0.324 38.759 38.487 -0.088 0.000 2.334 12 N HN 0.311 nan 8.380 nan 0.000 0.560 13 M N 1.165 120.653 119.600 -0.188 0.000 2.513 13 M HA 0.500 4.980 4.480 0.000 0.000 0.291 13 M C -1.760 174.480 176.300 -0.100 0.000 1.190 13 M CA -0.242 54.922 55.300 -0.227 0.000 0.960 13 M CB 1.147 33.536 32.600 -0.351 0.000 1.517 13 M HN 0.266 nan 8.290 nan 0.000 0.499 14 L N 3.303 124.393 121.223 -0.223 0.000 2.406 14 L HA 0.400 4.740 4.340 0.000 0.000 0.270 14 L C -1.712 175.077 176.870 -0.136 0.000 0.982 14 L CA -0.767 54.014 54.840 -0.098 0.000 0.843 14 L CB 0.994 42.953 42.059 -0.166 0.000 1.225 14 L HN 0.639 nan 8.230 nan 0.000 0.412 15 Y N 3.757 124.041 120.300 -0.027 0.000 2.308 15 Y HA 0.425 4.975 4.550 0.000 0.000 0.329 15 Y C -1.955 174.072 175.900 0.213 0.000 1.111 15 Y CA -2.851 55.274 58.100 0.043 0.000 1.179 15 Y CB 0.452 38.922 38.460 0.017 0.000 1.201 15 Y HN 0.346 nan 8.280 nan 0.000 0.483 16 P HA 0.436 nan 4.420 nan 0.000 0.278 16 P C -0.663 176.754 177.300 0.195 0.000 1.258 16 P CA -0.513 62.838 63.100 0.418 0.000 0.811 16 P CB 1.804 33.760 31.700 0.427 0.000 1.063 17 R N -0.245 120.308 120.500 0.089 0.000 2.734 17 R HA 0.353 4.693 4.340 0.000 0.000 0.271 17 R C -0.686 175.614 176.300 0.001 0.000 1.021 17 R CA -0.749 55.380 56.100 0.048 0.000 0.893 17 R CB 2.080 32.410 30.300 0.050 0.000 1.244 17 R HN 0.567 nan 8.270 nan 0.000 0.464 18 E N 1.080 121.281 120.200 0.001 0.000 2.191 18 E HA 0.091 4.441 4.350 0.000 0.000 0.274 18 E C -1.138 175.456 176.600 -0.010 0.000 0.948 18 E CA -0.478 55.914 56.400 -0.013 0.000 0.802 18 E CB 1.469 31.165 29.700 -0.007 0.000 1.137 18 E HN 0.377 nan 8.360 nan 0.000 0.397 19 D N 4.344 124.734 120.400 -0.017 0.000 2.468 19 D HA 0.078 4.718 4.640 0.000 0.000 0.218 19 D C 0.574 176.869 176.300 -0.009 0.000 1.155 19 D CA -0.003 53.990 54.000 -0.011 0.000 0.924 19 D CB 0.658 41.450 40.800 -0.015 0.000 1.029 19 D HN 0.443 nan 8.370 nan 0.000 0.515 20 K N 1.987 122.384 120.400 -0.005 0.000 2.001 20 K HA -0.204 4.116 4.320 0.000 0.000 0.214 20 K C 1.595 178.193 176.600 -0.003 0.000 1.050 20 K CA 1.079 57.364 56.287 -0.003 0.000 0.934 20 K CB 0.127 32.626 32.500 -0.002 0.000 0.718 20 K HN 0.456 nan 8.250 nan 0.000 0.443 21 E N 0.356 120.555 120.200 -0.003 0.000 2.268 21 E HA -0.134 4.216 4.350 0.000 0.000 0.195 21 E C 1.194 177.792 176.600 -0.003 0.000 0.995 21 E CA 0.672 57.070 56.400 -0.003 0.000 0.836 21 E CB 0.213 29.912 29.700 -0.002 0.000 0.763 21 E HN 0.238 nan 8.360 nan 0.000 0.491 22 N N 0.462 119.159 118.700 -0.005 0.000 2.171 22 N HA 0.009 4.749 4.740 0.000 0.000 0.212 22 N C -0.854 174.651 175.510 -0.008 0.000 1.184 22 N CA 0.044 53.091 53.050 -0.006 0.000 0.888 22 N CB 0.537 39.020 38.487 -0.007 0.000 1.038 22 N HN 0.016 nan 8.380 nan 0.000 0.517 23 N N 1.495 120.190 118.700 -0.009 0.000 2.525 23 N HA -0.207 4.533 4.740 0.000 0.000 0.283 23 N C -0.891 174.610 175.510 -0.016 0.000 1.259 23 N CA 0.832 53.876 53.050 -0.010 0.000 0.689 23 N CB -0.696 37.787 38.487 -0.007 0.000 0.899 23 N HN 0.565 nan 8.380 nan 0.000 0.541 24 R N -1.650 118.835 120.500 -0.025 0.000 2.828 24 R HA 0.588 4.928 4.340 0.000 0.000 0.280 24 R C -1.984 174.278 176.300 -0.064 0.000 1.020 24 R CA -1.162 54.914 56.100 -0.039 0.000 0.855 24 R CB 0.572 30.852 30.300 -0.034 0.000 1.278 24 R HN 0.052 nan 8.270 nan 0.000 0.495 25 L N 1.616 122.776 121.223 -0.104 0.000 2.307 25 L HA 0.635 4.975 4.340 0.000 0.000 0.282 25 L C -1.409 175.309 176.870 -0.252 0.000 1.051 25 L CA -0.494 54.234 54.840 -0.186 0.000 0.804 25 L CB 1.508 43.415 42.059 -0.253 0.000 1.197 25 L HN 0.643 nan 8.230 nan 0.000 0.431 26 L N 5.461 126.531 121.223 -0.255 0.000 2.438 26 L HA 0.466 4.806 4.340 0.000 0.000 0.270 26 L C -0.785 175.993 176.870 -0.152 0.000 0.972 26 L CA -0.363 54.364 54.840 -0.188 0.000 0.831 26 L CB 1.715 43.751 42.059 -0.039 0.000 1.273 26 L HN 0.519 nan 8.230 nan 0.000 0.405 27 F N 1.561 121.559 119.950 0.080 0.000 2.375 27 F HA 0.534 5.061 4.527 0.000 0.000 0.317 27 F C 0.698 176.548 175.800 0.082 0.000 1.124 27 F CA -0.165 57.879 58.000 0.074 0.000 1.050 27 F CB 1.438 40.469 39.000 0.053 0.000 1.314 27 F HN 0.580 nan 8.300 nan 0.000 0.511 28 E N -1.160 119.222 120.200 0.302 0.000 2.281 28 E HA 0.437 4.787 4.350 0.000 0.000 0.255 28 E C -1.978 174.698 176.600 0.128 0.000 1.229 28 E CA -1.110 55.398 56.400 0.179 0.000 0.908 28 E CB 1.613 31.409 29.700 0.160 0.000 1.670 28 E HN 0.593 nan 8.360 nan 0.000 0.480 29 C N -0.110 119.242 119.300 0.087 0.000 2.712 29 C HA 0.656 5.116 4.460 0.000 0.000 0.308 29 C C -0.200 174.787 174.990 -0.006 0.000 1.201 29 C CA -0.469 58.585 59.018 0.060 0.000 1.554 29 C CB 1.184 28.943 27.740 0.033 0.000 2.117 29 C HN 0.786 nan 8.230 nan 0.000 0.480 30 R N 2.586 123.042 120.500 -0.073 0.000 2.633 30 R HA 0.213 4.553 4.340 0.000 0.000 0.348 30 R C 0.627 176.881 176.300 -0.078 0.000 1.100 30 R CA 0.058 56.065 56.100 -0.154 0.000 1.068 30 R CB 0.536 30.601 30.300 -0.391 0.000 1.351 30 R HN 0.866 nan 8.270 nan 0.000 0.575 31 T N -1.313 113.226 114.554 -0.025 0.000 3.174 31 T HA 0.015 4.365 4.350 0.000 0.000 0.252 31 T C 1.473 176.179 174.700 0.009 0.000 0.984 31 T CA 0.281 62.376 62.100 -0.009 0.000 1.113 31 T CB -0.083 68.786 68.868 0.001 0.000 1.088 31 T HN 0.419 nan 8.240 nan 0.000 0.442 32 C N 0.745 120.064 119.300 0.032 0.000 1.709 32 C HA 0.756 5.216 4.460 0.000 0.000 0.096 32 C C 1.723 176.749 174.990 0.060 0.000 2.842 32 C CA -0.077 58.973 59.018 0.054 0.000 1.887 32 C CB 0.162 27.958 27.740 0.093 0.000 2.592 32 C HN 0.316 nan 8.230 nan 0.000 0.275 33 S N -2.044 113.715 115.700 0.098 0.000 2.820 33 S HA 0.211 4.681 4.470 0.000 0.000 0.265 33 S C -0.087 174.612 174.600 0.166 0.000 1.043 33 S CA -0.427 57.830 58.200 0.094 0.000 1.245 33 S CB -0.526 62.709 63.200 0.057 0.000 1.187 33 S HN 0.701 nan 8.310 nan 0.000 0.673 34 Y N 2.725 123.048 120.300 0.038 0.000 2.960 34 Y HA 0.109 4.659 4.550 0.000 0.000 0.345 34 Y C -0.615 175.323 175.900 0.063 0.000 1.277 34 Y CA 0.508 58.638 58.100 0.051 0.000 1.508 34 Y CB 0.404 38.901 38.460 0.063 0.000 1.317 34 Y HN -0.014 nan 8.280 nan 0.000 0.639 35 V N 4.939 125.320 119.914 0.778 0.000 2.852 35 V HA 0.256 4.376 4.120 0.000 0.000 0.300 35 V C -1.217 175.168 176.094 0.485 0.000 1.205 35 V CA -0.901 61.693 62.300 0.490 0.000 0.940 35 V CB 1.866 33.812 31.823 0.206 0.000 1.047 35 V HN 0.779 nan 8.190 nan 0.000 0.429 36 E N 2.611 123.076 120.200 0.442 0.000 2.343 36 E HA 0.616 4.966 4.350 0.000 0.000 0.270 36 E C -0.608 176.097 176.600 0.174 0.000 0.895 36 E CA -0.957 55.653 56.400 0.348 0.000 0.767 36 E CB 2.527 32.515 29.700 0.480 0.000 1.248 36 E HN 0.790 nan 8.360 nan 0.000 0.440 37 E N 1.584 121.847 120.200 0.105 0.000 2.422 37 E HA 0.258 4.608 4.350 0.000 0.000 0.260 37 E C -0.392 176.197 176.600 -0.018 0.000 1.108 37 E CA -0.577 55.835 56.400 0.020 0.000 0.943 37 E CB 0.590 30.303 29.700 0.021 0.000 0.961 37 E HN 0.574 nan 8.360 nan 0.000 0.443 38 A N 2.294 125.038 122.820 -0.126 0.000 2.522 38 A HA 0.249 4.569 4.320 0.000 0.000 0.256 38 A C 1.142 178.723 177.584 -0.005 0.000 1.086 38 A CA 0.279 52.201 52.037 -0.191 0.000 0.763 38 A CB 0.202 19.066 19.000 -0.226 0.000 1.024 38 A HN 0.794 nan 8.150 nan 0.000 0.502 39 G N 1.274 110.145 108.800 0.118 0.000 2.402 39 G HA2 0.217 4.177 3.960 0.000 0.000 0.216 39 G HA3 0.217 4.177 3.960 0.000 0.000 0.216 39 G C 0.759 175.714 174.900 0.091 0.000 1.162 39 G CA 1.270 46.447 45.100 0.129 0.000 0.777 39 G HN 1.152 nan 8.290 nan 0.000 0.539 40 S N -0.977 114.788 115.700 0.107 0.000 2.570 40 S HA 0.533 5.003 4.470 0.000 0.000 0.270 40 S C -2.375 172.268 174.600 0.072 0.000 1.149 40 S CA -0.832 57.415 58.200 0.078 0.000 0.837 40 S CB 2.117 65.368 63.200 0.085 0.000 1.124 40 S HN -0.036 nan 8.310 nan 0.000 0.465 41 P HA 0.188 nan 4.420 nan 0.000 0.253 41 P C -0.108 177.237 177.300 0.074 0.000 1.260 41 P CA -0.000 63.124 63.100 0.041 0.000 0.800 41 P CB -0.190 31.524 31.700 0.024 0.000 1.162 42 L N 0.792 122.074 121.223 0.100 0.000 2.270 42 L HA 0.157 4.497 4.340 0.000 0.000 0.286 42 L C 1.004 177.978 176.870 0.173 0.000 1.059 42 L CA -0.086 54.821 54.840 0.112 0.000 0.839 42 L CB 0.607 42.715 42.059 0.082 0.000 1.221 42 L HN -0.330 nan 8.230 nan 0.000 0.431 43 V N 5.108 125.139 119.914 0.195 0.000 2.535 43 V HA 0.037 4.157 4.120 0.000 0.000 0.246 43 V C 0.064 176.330 176.094 0.287 0.000 1.045 43 V CA 0.729 63.184 62.300 0.259 0.000 1.058 43 V CB -0.774 31.191 31.823 0.237 0.000 0.689 43 V HN 0.759 nan 8.190 nan 0.000 0.461 44 Y N 0.247 120.602 120.300 0.092 0.000 2.544 44 Y HA 0.688 5.238 4.550 0.000 0.000 0.342 44 Y C -0.631 175.314 175.900 0.076 0.000 1.062 44 Y CA -1.635 56.513 58.100 0.079 0.000 1.023 44 Y CB 1.452 39.949 38.460 0.061 0.000 1.308 44 Y HN 0.036 nan 8.280 nan 0.000 0.457 45 R N 3.130 123.237 120.500 -0.654 0.000 2.673 45 R HA 0.319 4.659 4.340 0.000 0.000 0.281 45 R C -1.055 174.757 176.300 -0.812 0.000 0.991 45 R CA -0.437 55.316 56.100 -0.578 0.000 0.896 45 R CB 1.258 31.425 30.300 -0.222 0.000 1.201 45 R HN 0.961 nan 8.270 nan 0.000 0.457 46 H N 1.964 120.659 119.070 -0.625 0.000 2.430 46 H HA 0.278 4.834 4.556 0.000 0.000 0.297 46 H C -0.785 174.448 175.328 -0.158 0.000 1.016 46 H CA 1.228 57.063 56.048 -0.355 0.000 1.294 46 H CB 0.430 30.098 29.762 -0.157 0.000 1.465 46 H HN 0.759 nan 8.280 nan 0.000 0.547 47 E N -0.110 119.988 120.200 -0.170 0.000 6.621 47 E HA -0.185 4.165 4.350 0.000 0.000 0.289 47 E C -0.072 176.364 176.600 -0.274 0.000 1.257 47 E CA 0.397 56.688 56.400 -0.181 0.000 1.311 47 E CB -0.572 29.040 29.700 -0.146 0.000 0.936 47 E HN 0.500 nan 8.360 nan 0.000 0.298 48 L N 4.192 125.310 121.223 -0.176 0.000 2.194 48 L HA 0.234 4.574 4.340 0.000 0.000 0.197 48 L C 1.394 178.205 176.870 -0.097 0.000 1.106 48 L CA 0.200 54.949 54.840 -0.153 0.000 0.785 48 L CB 0.026 42.047 42.059 -0.063 0.000 0.960 48 L HN 0.526 nan 8.230 nan 0.000 0.465 49 I N 1.352 121.887 120.570 -0.059 0.000 2.349 49 I HA 0.002 4.172 4.170 0.000 0.000 0.302 49 I C -0.025 176.067 176.117 -0.043 0.000 1.180 49 I CA -0.112 61.163 61.300 -0.040 0.000 1.405 49 I CB -0.046 37.941 38.000 -0.020 0.000 1.474 49 I HN 0.239 nan 8.210 nan 0.000 0.632 50 T N 4.435 118.957 114.554 -0.053 0.000 2.828 50 T HA 0.148 4.498 4.350 0.000 0.000 0.290 50 T C 0.787 175.472 174.700 -0.025 0.000 1.019 50 T CA -0.161 61.910 62.100 -0.049 0.000 1.031 50 T CB 0.916 69.747 68.868 -0.063 0.000 1.001 50 T HN 0.499 nan 8.240 nan 0.000 0.531 51 N N -0.272 118.419 118.700 -0.016 0.000 2.081 51 N HA 0.201 4.941 4.740 0.000 0.000 0.230 51 N C -0.380 175.136 175.510 0.010 0.000 1.351 51 N CA -0.226 52.830 53.050 0.010 0.000 0.840 51 N CB 0.323 38.825 38.487 0.025 0.000 1.189 51 N HN 0.682 nan 8.380 nan 0.000 0.503 52 I N -1.961 118.600 120.570 -0.015 0.000 2.312 52 I HA 0.722 4.892 4.170 0.000 0.000 0.291 52 I C 0.942 177.035 176.117 -0.040 0.000 1.031 52 I CA -0.048 61.240 61.300 -0.020 0.000 1.293 52 I CB 0.715 38.697 38.000 -0.030 0.000 1.403 52 I HN 0.117 nan 8.210 nan 0.000 0.484 53 G N 3.782 112.556 108.800 -0.042 0.000 2.260 53 G HA2 -0.213 3.747 3.960 0.000 0.000 0.179 53 G HA3 -0.213 3.747 3.960 0.000 0.000 0.179 53 G C 0.609 175.430 174.900 -0.131 0.000 1.002 53 G CA 0.115 45.165 45.100 -0.083 0.000 0.677 53 G HN 0.697 nan 8.290 nan 0.000 0.486 54 E N 0.038 120.188 120.200 -0.083 0.000 2.284 54 E HA -0.077 4.273 4.350 0.000 0.000 0.200 54 E C 0.499 176.921 176.600 -0.297 0.000 1.008 54 E CA 1.444 57.755 56.400 -0.148 0.000 0.829 54 E CB -0.081 29.716 29.700 0.162 0.000 0.744 54 E HN 0.403 nan 8.360 nan 0.000 0.491 55 T N 0.165 114.660 114.554 -0.099 0.000 3.816 55 T HA 0.375 4.725 4.350 0.000 0.000 0.232 55 T C -0.584 174.091 174.700 -0.041 0.000 1.125 55 T CA -0.306 61.772 62.100 -0.037 0.000 1.609 55 T CB 0.896 69.916 68.868 0.253 0.000 0.805 55 T HN 0.150 nan 8.240 nan 0.000 0.647 56 A N 0.794 123.527 122.820 -0.145 0.000 2.386 56 A HA 0.698 5.018 4.320 0.000 0.000 0.248 56 A C 1.216 178.760 177.584 -0.067 0.000 1.082 56 A CA 0.278 52.255 52.037 -0.099 0.000 0.789 56 A CB -0.409 18.513 19.000 -0.130 0.000 1.025 56 A HN 1.248 nan 8.150 nan 0.000 0.490 57 G N -0.267 108.514 108.800 -0.032 0.000 2.580 57 G HA2 0.048 4.008 3.960 0.000 0.000 0.289 57 G HA3 0.048 4.008 3.960 0.000 0.000 0.289 57 G C -0.106 174.810 174.900 0.027 0.000 0.118 57 G CA 0.381 45.477 45.100 -0.007 0.000 1.158 57 G HN 1.522 nan 8.290 nan 0.000 0.544 58 V N 4.915 124.864 119.914 0.059 0.000 2.572 58 V HA 0.141 4.261 4.120 0.000 0.000 0.274 58 V C 0.959 177.098 176.094 0.074 0.000 1.075 58 V CA -0.525 61.836 62.300 0.101 0.000 1.237 58 V CB 0.594 32.505 31.823 0.146 0.000 1.517 58 V HN 0.727 nan 8.190 nan 0.000 0.616 59 V N 0.946 120.892 119.914 0.053 0.000 3.098 59 V HA -0.155 3.965 4.120 0.000 0.000 0.298 59 V C 1.710 177.833 176.094 0.048 0.000 1.200 59 V CA 0.391 62.716 62.300 0.042 0.000 1.321 59 V CB 0.252 32.093 31.823 0.031 0.000 0.947 59 V HN 0.824 nan 8.190 nan 0.000 0.513 60 Q N 0.994 120.819 119.800 0.041 0.000 2.557 60 Q HA -0.094 4.246 4.340 0.000 0.000 0.217 60 Q C 0.924 176.946 176.000 0.038 0.000 0.978 60 Q CA 1.244 57.072 55.803 0.042 0.000 0.950 60 Q CB -0.120 28.640 28.738 0.036 0.000 0.991 60 Q HN 0.833 nan 8.270 nan 0.000 0.533 61 D N -0.688 119.733 120.400 0.036 0.000 2.407 61 D HA 0.011 4.651 4.640 0.000 0.000 0.208 61 D C 1.156 177.477 176.300 0.035 0.000 1.083 61 D CA -0.066 53.953 54.000 0.031 0.000 0.844 61 D CB 0.175 40.989 40.800 0.025 0.000 0.967 61 D HN 0.370 nan 8.370 nan 0.000 0.506 62 I N 1.266 121.864 120.570 0.045 0.000 3.102 62 I HA -0.139 4.031 4.170 0.000 0.000 0.278 62 I C 1.609 177.750 176.117 0.040 0.000 1.316 62 I CA 0.789 62.121 61.300 0.052 0.000 1.425 62 I CB 0.117 38.164 38.000 0.079 0.000 1.073 62 I HN -0.087 nan 8.210 nan 0.000 0.503 63 G N -0.447 108.375 108.800 0.037 0.000 2.656 63 G HA2 -0.124 3.836 3.960 0.000 0.000 0.211 63 G HA3 -0.124 3.836 3.960 0.000 0.000 0.211 63 G C 1.458 176.376 174.900 0.029 0.000 1.137 63 G CA 0.514 45.636 45.100 0.035 0.000 0.802 63 G HN 0.519 nan 8.290 nan 0.000 0.527 64 S N 0.078 115.794 115.700 0.026 0.000 2.607 64 S HA 0.042 4.512 4.470 0.000 0.000 0.224 64 S C 0.501 175.111 174.600 0.017 0.000 0.969 64 S CA -0.007 58.206 58.200 0.021 0.000 0.927 64 S CB 0.073 63.284 63.200 0.019 0.000 0.772 64 S HN 0.258 nan 8.310 nan 0.000 0.533 65 D N 3.142 123.552 120.400 0.017 0.000 2.339 65 D HA 0.181 4.821 4.640 0.000 0.000 0.241 65 D C -1.200 175.104 176.300 0.006 0.000 1.183 65 D CA -1.849 52.158 54.000 0.011 0.000 0.859 65 D CB 1.784 42.592 40.800 0.014 0.000 1.067 65 D HN 0.105 nan 8.370 nan 0.000 0.484 66 P HA -0.155 nan 4.420 nan 0.000 0.217 66 P C 1.345 178.640 177.300 -0.009 0.000 1.151 66 P CA 1.219 64.320 63.100 0.001 0.000 0.828 66 P CB -0.152 31.549 31.700 0.001 0.000 0.788 67 T N -2.142 112.403 114.554 -0.015 0.000 2.869 67 T HA -0.092 4.258 4.350 0.000 0.000 0.270 67 T C 1.111 175.782 174.700 -0.049 0.000 1.082 67 T CA 0.560 62.642 62.100 -0.029 0.000 1.123 67 T CB -1.063 67.787 68.868 -0.030 0.000 0.856 67 T HN -0.006 nan 8.240 nan 0.000 0.499 68 L N 2.584 123.780 121.223 -0.045 0.000 2.418 68 L HA 0.415 4.755 4.340 0.000 0.000 0.265 68 L C -1.803 175.013 176.870 -0.090 0.000 1.143 68 L CA -2.409 52.380 54.840 -0.085 0.000 0.809 68 L CB 0.473 42.498 42.059 -0.056 0.000 1.124 68 L HN 0.094 nan 8.230 nan 0.000 0.456 69 P HA 0.329 nan 4.420 nan 0.000 0.284 69 P C -1.365 176.047 177.300 0.188 0.000 1.258 69 P CA -0.686 62.354 63.100 -0.101 0.000 0.824 69 P CB 1.326 32.752 31.700 -0.456 0.000 1.038 70 R N 0.737 121.418 120.500 0.302 0.000 2.711 70 R HA 0.642 4.982 4.340 0.000 0.000 0.284 70 R C 0.036 176.491 176.300 0.259 0.000 0.968 70 R CA -0.648 55.623 56.100 0.284 0.000 0.924 70 R CB 1.799 32.188 30.300 0.148 0.000 1.162 70 R HN 0.680 nan 8.270 nan 0.000 0.465 71 S N -0.949 114.832 115.700 0.136 0.000 2.599 71 S HA 0.331 4.801 4.470 0.000 0.000 0.287 71 S C -0.108 174.533 174.600 0.069 0.000 1.105 71 S CA -0.840 57.376 58.200 0.027 0.000 0.899 71 S CB 2.103 65.227 63.200 -0.127 0.000 1.100 71 S HN 0.635 nan 8.310 nan 0.000 0.482 72 D N -0.095 120.332 120.400 0.044 0.000 2.525 72 D HA 0.147 4.787 4.640 0.000 0.000 0.229 72 D C 0.295 176.612 176.300 0.028 0.000 1.202 72 D CA -0.488 53.538 54.000 0.042 0.000 0.828 72 D CB 0.087 40.906 40.800 0.031 0.000 1.008 72 D HN 0.390 nan 8.370 nan 0.000 0.493 73 R N 0.902 121.418 120.500 0.028 0.000 2.668 73 R HA 0.331 4.671 4.340 0.000 0.000 0.268 73 R C 0.500 176.791 176.300 -0.015 0.000 1.232 73 R CA -0.361 55.734 56.100 -0.009 0.000 1.166 73 R CB 0.430 30.694 30.300 -0.061 0.000 1.179 73 R HN 0.278 nan 8.270 nan 0.000 0.606 74 E N -0.124 120.024 120.200 -0.086 0.000 2.199 74 E HA 0.284 4.634 4.350 0.000 0.000 0.265 74 E C -0.515 175.812 176.600 -0.455 0.000 0.882 74 E CA -1.014 55.297 56.400 -0.149 0.000 0.759 74 E CB 1.077 30.773 29.700 -0.007 0.000 1.148 74 E HN 0.621 nan 8.360 nan 0.000 0.412 75 C N 2.218 121.121 119.300 -0.663 0.000 2.741 75 C HA 0.119 4.579 4.460 0.000 0.000 0.403 75 C C -1.084 173.411 174.990 -0.826 0.000 1.282 75 C CA -1.043 57.277 59.018 -1.163 0.000 2.053 75 C CB -0.176 27.136 27.740 -0.713 0.000 2.731 75 C HN 0.716 nan 8.230 nan 0.000 0.680 76 P HA -0.096 nan 4.420 nan 0.000 0.218 76 P C 1.041 178.013 177.300 -0.547 0.000 1.148 76 P CA 1.904 64.718 63.100 -0.477 0.000 0.822 76 P CB 0.099 31.637 31.700 -0.271 0.000 0.784 77 K N -1.723 118.351 120.400 -0.543 0.000 2.448 77 K HA 0.070 4.390 4.320 0.000 0.000 0.220 77 K C 2.131 178.489 176.600 -0.402 0.000 1.259 77 K CA 0.753 56.770 56.287 -0.450 0.000 0.810 77 K CB -1.196 31.099 32.500 -0.341 0.000 1.540 77 K HN 0.083 nan 8.250 nan 0.000 0.434 78 c N 2.481 120.908 118.600 -0.288 0.000 2.389 78 c HA -0.144 4.426 4.570 0.000 0.000 0.294 78 c C 1.013 175.053 174.090 -0.084 0.000 1.318 78 c CA 0.726 56.966 56.329 -0.148 0.000 1.822 78 c CB -1.636 40.815 42.510 -0.099 0.000 1.938 78 c HN 0.552 nan 8.230 nan 0.000 0.531 79 H N 0.466 119.447 119.070 -0.149 0.000 3.012 79 H HA -0.158 4.398 4.556 0.000 0.000 0.292 79 H C 1.014 176.285 175.328 -0.095 0.000 1.074 79 H CA 1.322 57.291 56.048 -0.131 0.000 1.187 79 H CB -1.659 28.042 29.762 -0.101 0.000 1.329 79 H HN 0.706 nan 8.280 nan 0.000 0.343 80 S N -0.479 115.225 115.700 0.005 0.000 2.617 80 S HA 0.349 4.819 4.470 0.000 0.000 0.259 80 S C 1.374 175.984 174.600 0.017 0.000 1.301 80 S CA -0.374 57.837 58.200 0.018 0.000 0.984 80 S CB 1.066 64.279 63.200 0.022 0.000 0.954 80 S HN 0.360 nan 8.310 nan 0.000 0.572 81 R N 0.440 120.960 120.500 0.033 0.000 2.727 81 R HA 0.251 4.591 4.340 0.000 0.000 0.410 81 R C -0.823 175.515 176.300 0.064 0.000 1.101 81 R CA 0.019 56.144 56.100 0.042 0.000 1.045 81 R CB 0.507 30.824 30.300 0.029 0.000 1.380 81 R HN 0.534 nan 8.270 nan 0.000 0.587 82 E N 1.414 121.664 120.200 0.082 0.000 2.331 82 E HA 0.264 4.614 4.350 0.000 0.000 0.243 82 E C -1.029 175.655 176.600 0.141 0.000 0.925 82 E CA -0.523 55.934 56.400 0.096 0.000 0.760 82 E CB 1.175 30.919 29.700 0.074 0.000 1.254 82 E HN 0.153 nan 8.360 nan 0.000 0.419 83 N N 1.483 120.286 118.700 0.172 0.000 2.272 83 N HA 0.362 5.102 4.740 0.000 0.000 0.305 83 N C -1.332 174.298 175.510 0.200 0.000 1.103 83 N CA -0.576 52.611 53.050 0.228 0.000 0.791 83 N CB 2.825 41.526 38.487 0.357 0.000 1.356 83 N HN 0.167 nan 8.380 nan 0.000 0.486 84 V N 3.609 123.614 119.914 0.151 0.000 2.385 84 V HA 0.490 4.610 4.120 0.000 0.000 0.277 84 V C -0.933 175.133 176.094 -0.048 0.000 1.012 84 V CA -0.679 61.688 62.300 0.111 0.000 0.832 84 V CB -0.485 31.353 31.823 0.025 0.000 1.028 84 V HN 0.608 nan 8.190 nan 0.000 0.436 85 F N 6.194 125.886 119.950 -0.430 0.000 2.403 85 F HA 0.994 5.522 4.527 0.000 0.000 0.326 85 F C -0.342 175.179 175.800 -0.466 0.000 1.099 85 F CA -0.728 56.844 58.000 -0.713 0.000 1.036 85 F CB 1.087 39.497 39.000 -0.984 0.000 1.336 85 F HN 0.489 nan 8.300 nan 0.000 0.497 86 F N -1.828 117.984 119.950 -0.231 0.000 3.630 86 F HA 0.602 5.129 4.527 0.000 0.000 0.329 86 F C -1.627 174.047 175.800 -0.210 0.000 1.149 86 F CA -1.841 55.977 58.000 -0.303 0.000 0.876 86 F CB 0.441 39.290 39.000 -0.252 0.000 1.619 86 F HN 0.543 nan 8.300 nan 0.000 0.515 87 Q N -0.273 119.592 119.800 0.109 0.000 2.528 87 Q HA 0.515 4.855 4.340 0.000 0.000 0.289 87 Q C -0.939 174.806 176.000 -0.425 0.000 1.091 87 Q CA -1.362 54.385 55.803 -0.093 0.000 0.797 87 Q CB 2.376 31.064 28.738 -0.084 0.000 1.466 87 Q HN 0.781 nan 8.270 nan 0.000 0.436 88 S N 0.878 116.311 115.700 -0.445 0.000 2.673 88 S HA -0.089 4.381 4.470 0.000 0.000 0.308 88 S C 0.672 175.022 174.600 -0.417 0.000 1.246 88 S CA 0.164 58.052 58.200 -0.521 0.000 1.077 88 S CB 0.336 63.381 63.200 -0.258 0.000 0.814 88 S HN 0.455 nan 8.310 nan 0.000 0.503 89 Q N 2.772 122.284 119.800 -0.480 0.000 2.482 89 Q HA 0.012 4.352 4.340 0.000 0.000 0.209 89 Q C 0.600 176.457 176.000 -0.238 0.000 0.961 89 Q CA 0.415 55.993 55.803 -0.376 0.000 0.945 89 Q CB -0.092 28.399 28.738 -0.411 0.000 1.012 89 Q HN 0.777 nan 8.270 nan 0.000 0.515 90 Q N 1.831 121.509 119.800 -0.203 0.000 2.348 90 Q HA 0.029 4.369 4.340 0.000 0.000 0.251 90 Q C -0.444 175.486 176.000 -0.117 0.000 1.113 90 Q CA -0.296 55.427 55.803 -0.134 0.000 0.902 90 Q CB 0.423 29.098 28.738 -0.104 0.000 1.333 90 Q HN -0.103 nan 8.270 nan 0.000 0.457 91 R N 3.721 124.157 120.500 -0.107 0.000 3.572 91 R HA 0.056 4.396 4.340 0.000 0.000 0.186 91 R C -0.171 176.089 176.300 -0.066 0.000 1.727 91 R CA 0.311 56.358 56.100 -0.089 0.000 1.267 91 R CB -0.901 29.350 30.300 -0.082 0.000 1.318 91 R HN 0.506 nan 8.270 nan 0.000 0.718 92 R N 0.362 120.825 120.500 -0.062 0.000 2.873 92 R HA 0.247 4.587 4.340 0.000 0.000 0.264 92 R C 0.682 176.960 176.300 -0.038 0.000 1.026 92 R CA -0.657 55.416 56.100 -0.045 0.000 1.002 92 R CB 1.455 31.730 30.300 -0.042 0.000 1.174 92 R HN 0.123 nan 8.270 nan 0.000 0.488 93 K N 0.735 121.119 120.400 -0.028 0.000 2.005 93 K HA -0.087 4.233 4.320 0.000 0.000 0.206 93 K C 1.035 177.625 176.600 -0.016 0.000 1.044 93 K CA 1.660 57.934 56.287 -0.022 0.000 0.942 93 K CB -0.017 32.473 32.500 -0.017 0.000 0.727 93 K HN 0.688 nan 8.250 nan 0.000 0.439 94 D N 1.228 121.620 120.400 -0.013 0.000 2.311 94 D HA -0.095 4.545 4.640 0.000 0.000 0.212 94 D C 0.230 176.527 176.300 -0.004 0.000 0.972 94 D CA 0.627 54.623 54.000 -0.007 0.000 0.887 94 D CB -0.696 40.101 40.800 -0.006 0.000 0.915 94 D HN 0.024 nan 8.370 nan 0.000 0.497 95 T N 1.386 115.933 114.554 -0.011 0.000 2.906 95 T HA 0.104 4.454 4.350 0.000 0.000 0.329 95 T C 0.801 175.505 174.700 0.007 0.000 1.091 95 T CA 0.216 62.312 62.100 -0.007 0.000 1.127 95 T CB 0.920 69.772 68.868 -0.028 0.000 1.035 95 T HN 0.325 nan 8.240 nan 0.000 0.547 96 S N 1.579 117.296 115.700 0.028 0.000 2.693 96 S HA 0.492 4.962 4.470 0.000 0.000 0.276 96 S C 0.321 174.955 174.600 0.056 0.000 1.192 96 S CA -1.051 57.176 58.200 0.045 0.000 0.994 96 S CB 0.800 64.038 63.200 0.064 0.000 1.012 96 S HN 0.635 nan 8.310 nan 0.000 0.550 97 M N 1.852 121.490 119.600 0.064 0.000 2.989 97 M HA 0.264 4.744 4.480 0.000 0.000 0.307 97 M C -1.037 175.333 176.300 0.118 0.000 1.224 97 M CA -0.318 55.026 55.300 0.073 0.000 0.984 97 M CB 0.228 32.860 32.600 0.052 0.000 1.264 97 M HN 0.399 nan 8.290 nan 0.000 0.525 98 V N 1.198 121.215 119.914 0.172 0.000 2.785 98 V HA 0.412 4.532 4.120 0.000 0.000 0.300 98 V C 0.241 176.534 176.094 0.332 0.000 1.062 98 V CA -0.801 61.627 62.300 0.215 0.000 1.029 98 V CB 1.481 33.419 31.823 0.192 0.000 1.024 98 V HN 0.385 nan 8.190 nan 0.000 0.477 99 L N 2.464 123.856 121.223 0.281 0.000 2.322 99 L HA 0.586 4.926 4.340 0.000 0.000 0.279 99 L C -1.079 175.972 176.870 0.303 0.000 1.036 99 L CA -0.323 54.662 54.840 0.241 0.000 0.807 99 L CB 0.897 42.883 42.059 -0.123 0.000 1.226 99 L HN 0.390 nan 8.230 nan 0.000 0.433 100 F N 1.914 121.774 119.950 -0.151 0.000 2.402 100 F HA 0.553 5.081 4.527 0.000 0.000 0.355 100 F C -0.140 175.362 175.800 -0.497 0.000 1.123 100 F CA -0.879 57.047 58.000 -0.124 0.000 1.021 100 F CB 1.022 40.108 39.000 0.143 0.000 1.160 100 F HN 0.126 nan 8.300 nan 0.000 0.451 101 F N 1.739 121.367 119.950 -0.537 0.000 2.450 101 F HA 0.781 5.308 4.527 0.000 0.000 0.328 101 F C -0.105 175.438 175.800 -0.430 0.000 1.068 101 F CA -1.551 56.055 58.000 -0.658 0.000 1.007 101 F CB 1.191 39.439 39.000 -1.254 0.000 1.251 101 F HN -0.007 nan 8.300 nan 0.000 0.492 102 V N 0.981 120.915 119.914 0.034 0.000 2.623 102 V HA 0.223 4.343 4.120 0.000 0.000 0.304 102 V C -0.796 175.444 176.094 0.244 0.000 1.054 102 V CA -1.125 61.255 62.300 0.133 0.000 0.882 102 V CB 1.877 33.709 31.823 0.015 0.000 1.002 102 V HN 1.001 nan 8.190 nan 0.000 0.424 103 c N 5.812 124.585 118.600 0.288 0.000 2.576 103 c HA 0.337 4.907 4.570 0.000 0.000 0.401 103 c C 1.784 175.952 174.090 0.131 0.000 1.314 103 c CA -0.259 56.193 56.329 0.206 0.000 1.855 103 c CB -0.823 41.775 42.510 0.147 0.000 2.537 103 c HN 0.908 nan 8.230 nan 0.000 0.578 104 L N 4.409 125.695 121.223 0.105 0.000 2.552 104 L HA 0.080 4.420 4.340 0.000 0.000 0.227 104 L C 1.350 178.257 176.870 0.061 0.000 1.146 104 L CA 0.701 55.587 54.840 0.077 0.000 0.858 104 L CB -0.415 41.685 42.059 0.068 0.000 0.969 104 L HN 0.713 nan 8.230 nan 0.000 0.451 105 S N -0.516 115.220 115.700 0.059 0.000 2.312 105 S HA 0.280 4.750 4.470 0.000 0.000 0.211 105 S C 0.403 175.024 174.600 0.036 0.000 1.315 105 S CA -0.093 58.131 58.200 0.041 0.000 1.267 105 S CB 0.382 63.600 63.200 0.031 0.000 1.072 105 S HN 0.603 nan 8.310 nan 0.000 0.490 106 C N -1.959 117.370 119.300 0.048 0.000 6.170 106 C HA 0.065 4.525 4.460 0.000 0.000 0.216 106 C C 0.362 175.398 174.990 0.077 0.000 0.605 106 C CA 0.211 59.257 59.018 0.046 0.000 2.348 106 C CB -0.988 26.767 27.740 0.025 0.000 1.326 106 C HN 0.652 nan 8.230 nan 0.000 0.329 107 S N 0.935 116.699 115.700 0.107 0.000 3.931 107 S HA -0.088 4.382 4.470 0.000 0.000 0.318 107 S C -0.455 174.252 174.600 0.177 0.000 1.098 107 S CA 1.092 59.366 58.200 0.123 0.000 0.900 107 S CB -2.086 61.168 63.200 0.090 0.000 0.886 107 S HN 1.381 nan 8.310 nan 0.000 0.513 108 H N 0.529 119.658 119.070 0.099 0.000 2.483 108 H HA 0.693 5.249 4.556 0.000 0.000 0.338 108 H C 0.230 175.685 175.328 0.212 0.000 1.152 108 H CA -0.575 55.545 56.048 0.121 0.000 1.264 108 H CB 0.568 30.374 29.762 0.073 0.000 1.510 108 H HN 0.347 nan 8.280 nan 0.000 0.530 109 I N 6.474 126.769 120.570 -0.458 0.000 2.578 109 I HA 0.144 4.314 4.170 0.000 0.000 0.284 109 I C -0.639 175.347 176.117 -0.217 0.000 1.156 109 I CA -0.449 60.731 61.300 -0.199 0.000 1.165 109 I CB -0.573 37.382 38.000 -0.076 0.000 1.567 109 I HN 0.330 nan 8.210 nan 0.000 0.546 110 F N 1.397 121.212 119.950 -0.225 0.000 2.384 110 F HA 0.686 5.213 4.527 0.000 0.000 0.338 110 F C 0.411 176.181 175.800 -0.050 0.000 1.103 110 F CA -0.454 57.462 58.000 -0.140 0.000 1.157 110 F CB 0.513 39.470 39.000 -0.072 0.000 1.167 110 F HN -0.002 nan 8.300 nan 0.000 0.529 111 T N 0.881 115.348 114.554 -0.145 0.000 2.910 111 T HA 0.215 4.565 4.350 0.000 0.000 0.279 111 T C 0.275 174.946 174.700 -0.048 0.000 0.989 111 T CA -0.651 61.334 62.100 -0.192 0.000 0.968 111 T CB 1.519 70.125 68.868 -0.436 0.000 1.135 111 T HN 0.711 nan 8.240 nan 0.000 0.562 112 S N 0.221 115.985 115.700 0.106 0.000 2.588 112 S HA 0.110 4.580 4.470 0.000 0.000 0.245 112 S C -0.205 174.427 174.600 0.054 0.000 1.021 112 S CA -0.520 57.746 58.200 0.110 0.000 1.006 112 S CB -0.483 62.909 63.200 0.321 0.000 0.830 112 S HN 0.472 nan 8.310 nan 0.000 0.468 113 D N 2.673 123.072 120.400 -0.001 0.000 2.482 113 D HA 0.012 4.652 4.640 0.000 0.000 0.244 113 D C 0.994 177.297 176.300 0.004 0.000 1.242 113 D CA 0.269 54.269 54.000 -0.001 0.000 1.097 113 D CB 0.458 41.239 40.800 -0.033 0.000 1.109 113 D HN 0.570 nan 8.370 nan 0.000 0.510 114 Q N 0.573 120.384 119.800 0.017 0.000 2.515 114 Q HA -0.148 4.192 4.340 0.000 0.000 0.215 114 Q C 1.411 177.415 176.000 0.007 0.000 0.983 114 Q CA 0.905 56.714 55.803 0.011 0.000 0.905 114 Q CB 0.248 28.997 28.738 0.018 0.000 0.961 114 Q HN 0.311 nan 8.270 nan 0.000 0.503 115 K N -0.166 120.239 120.400 0.008 0.000 2.323 115 K HA 0.044 4.364 4.320 0.000 0.000 0.197 115 K C 0.157 176.757 176.600 0.001 0.000 1.043 115 K CA 0.093 56.384 56.287 0.006 0.000 0.997 115 K CB 0.524 33.030 32.500 0.010 0.000 0.807 115 K HN 0.123 nan 8.250 nan 0.000 0.497 116 N N 1.648 120.347 118.700 -0.003 0.000 2.776 116 N HA -0.154 4.586 4.740 0.000 0.000 0.249 116 N C -0.767 174.739 175.510 -0.006 0.000 1.111 116 N CA 0.961 54.007 53.050 -0.007 0.000 0.711 116 N CB -1.041 37.442 38.487 -0.006 0.000 1.065 116 N HN 0.288 nan 8.380 nan 0.000 0.556 117 K N 0.000 120.397 120.400 -0.004 0.000 2.780 117 K HA 0.000 4.320 4.320 0.000 0.000 0.191 117 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 117 K CB 0.000 32.503 32.500 0.005 0.000 1.064 117 K HN 0.000 nan 8.250 nan 0.000 0.543