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 2nvx_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 0.000 174.735 174.700 0.059 0.000 1.109 2 T CA 0.000 62.144 62.100 0.074 0.000 1.349 2 T CB 0.000 68.936 68.868 0.113 0.000 0.612 3 T N 3.913 118.469 114.554 0.003 0.000 3.287 3 T HA -0.162 4.188 4.350 0.000 0.000 0.428 3 T C -0.158 174.450 174.700 -0.154 0.000 0.770 3 T CA 0.803 62.834 62.100 -0.116 0.000 2.165 3 T CB -2.039 66.773 68.868 -0.094 0.000 1.677 3 T HN 0.577 nan 8.240 nan 0.000 0.633 4 F N -0.244 119.568 119.950 -0.230 0.000 2.429 4 F HA 0.642 5.169 4.527 0.000 0.000 0.348 4 F C 0.738 176.255 175.800 -0.472 0.000 1.109 4 F CA -1.557 56.215 58.000 -0.380 0.000 1.232 4 F CB 0.778 39.539 39.000 -0.398 0.000 1.157 4 F HN 0.134 nan 8.300 nan 0.000 0.564 5 R N 2.310 122.548 120.500 -0.436 0.000 2.574 5 R HA 0.411 4.751 4.340 0.000 0.000 0.266 5 R C -0.360 175.676 176.300 -0.441 0.000 1.157 5 R CA -0.446 55.429 56.100 -0.374 0.000 1.187 5 R CB 0.519 30.708 30.300 -0.184 0.000 1.179 5 R HN 0.844 nan 8.270 nan 0.000 0.600 6 F N -1.185 118.685 119.950 -0.134 0.000 2.322 6 F HA 0.320 4.847 4.527 0.000 0.000 0.223 6 F C 0.209 175.937 175.800 -0.120 0.000 1.054 6 F CA -0.075 57.868 58.000 -0.095 0.000 1.129 6 F CB 0.328 39.259 39.000 -0.116 0.000 1.438 6 F HN 0.315 nan 8.300 nan 0.000 0.597 7 C N 0.616 119.924 119.300 0.014 0.000 3.046 7 C HA 0.340 4.800 4.460 0.000 0.000 0.388 7 C C 0.969 175.725 174.990 -0.391 0.000 1.041 7 C CA -1.018 57.760 59.018 -0.401 0.000 1.241 7 C CB 1.242 28.797 27.740 -0.309 0.000 1.638 7 C HN 0.569 nan 8.230 nan 0.000 0.539 8 R N 1.985 122.121 120.500 -0.607 0.000 2.060 8 R HA 0.060 4.400 4.340 0.000 0.000 0.218 8 R C 0.109 176.285 176.300 -0.206 0.000 1.200 8 R CA 1.179 57.133 56.100 -0.243 0.000 0.935 8 R CB -0.275 30.017 30.300 -0.013 0.000 0.814 8 R HN 0.821 nan 8.270 nan 0.000 0.460 9 D N 0.690 120.989 120.400 -0.170 0.000 2.372 9 D HA 0.020 4.660 4.640 0.000 0.000 0.243 9 D C 0.217 176.445 176.300 -0.119 0.000 1.121 9 D CA 0.492 54.453 54.000 -0.065 0.000 0.898 9 D CB 0.683 41.522 40.800 0.065 0.000 1.202 9 D HN 0.623 nan 8.370 nan 0.000 0.428 10 c N 2.968 121.535 118.600 -0.055 0.000 2.091 10 c HA -0.214 4.356 4.570 0.000 0.000 0.237 10 c C 0.004 174.053 174.090 -0.068 0.000 0.957 10 c CA -0.490 55.817 56.329 -0.037 0.000 2.999 10 c CB -2.367 40.151 42.510 0.012 0.000 1.741 10 c HN 0.758 nan 8.230 nan 0.000 0.308 11 N N 4.113 122.773 118.700 -0.066 0.000 2.514 11 N HA 0.722 5.462 4.740 0.000 0.000 0.277 11 N C -0.028 175.466 175.510 -0.026 0.000 1.126 11 N CA 0.364 53.369 53.050 -0.076 0.000 0.978 11 N CB 0.542 38.963 38.487 -0.109 0.000 1.106 11 N HN 0.949 nan 8.380 nan 0.000 0.461 12 N N 1.834 120.548 118.700 0.024 0.000 3.352 12 N HA 0.080 4.820 4.740 0.000 0.000 0.325 12 N C -1.725 173.945 175.510 0.268 0.000 1.375 12 N CA -0.577 52.534 53.050 0.103 0.000 0.842 12 N CB 0.543 39.102 38.487 0.119 0.000 1.810 12 N HN 0.362 nan 8.380 nan 0.000 0.418 13 M N 1.978 121.748 119.600 0.283 0.000 2.274 13 M HA 0.342 4.822 4.480 0.000 0.000 0.344 13 M C -0.873 175.485 176.300 0.096 0.000 1.161 13 M CA -0.490 54.965 55.300 0.258 0.000 1.126 13 M CB 0.783 33.447 32.600 0.107 0.000 1.522 13 M HN 0.426 nan 8.290 nan 0.000 0.461 14 L N 4.510 125.700 121.223 -0.055 0.000 2.295 14 L HA 0.454 4.794 4.340 0.000 0.000 0.285 14 L C -1.577 175.207 176.870 -0.143 0.000 1.035 14 L CA -0.017 54.831 54.840 0.014 0.000 0.806 14 L CB 1.058 43.108 42.059 -0.015 0.000 1.214 14 L HN 0.494 nan 8.230 nan 0.000 0.426 15 Y N 4.902 125.330 120.300 0.214 0.000 2.468 15 Y HA 0.644 5.195 4.550 0.000 0.000 0.342 15 Y C -2.155 173.893 175.900 0.247 0.000 1.021 15 Y CA -2.291 55.920 58.100 0.184 0.000 1.079 15 Y CB 1.443 39.961 38.460 0.097 0.000 1.226 15 Y HN 0.494 nan 8.280 nan 0.000 0.460 16 P HA 0.498 nan 4.420 nan 0.000 0.281 16 P C -0.985 176.273 177.300 -0.069 0.000 1.264 16 P CA -0.637 62.389 63.100 -0.124 0.000 0.824 16 P CB 2.063 33.610 31.700 -0.256 0.000 1.092 17 R N -0.204 120.197 120.500 -0.164 0.000 2.709 17 R HA 0.247 4.587 4.340 0.000 0.000 0.270 17 R C -1.264 174.965 176.300 -0.117 0.000 1.038 17 R CA -0.603 55.441 56.100 -0.094 0.000 0.872 17 R CB 1.858 32.138 30.300 -0.033 0.000 1.259 17 R HN 0.556 nan 8.270 nan 0.000 0.473 18 E N 1.369 121.522 120.200 -0.079 0.000 2.175 18 E HA 0.069 4.419 4.350 0.000 0.000 0.278 18 E C -1.141 175.429 176.600 -0.050 0.000 0.969 18 E CA -0.483 55.874 56.400 -0.071 0.000 0.796 18 E CB 1.197 30.863 29.700 -0.058 0.000 1.104 18 E HN 0.351 nan 8.360 nan 0.000 0.395 19 D N 4.598 124.970 120.400 -0.047 0.000 2.359 19 D HA 0.009 4.650 4.640 0.000 0.000 0.250 19 D C 0.763 177.047 176.300 -0.026 0.000 1.264 19 D CA 0.266 54.246 54.000 -0.032 0.000 0.911 19 D CB 0.673 41.457 40.800 -0.028 0.000 1.056 19 D HN 0.432 nan 8.370 nan 0.000 0.499 20 K N 2.759 123.146 120.400 -0.023 0.000 1.987 20 K HA -0.196 4.124 4.320 0.000 0.000 0.216 20 K C 1.847 178.438 176.600 -0.016 0.000 1.051 20 K CA 1.383 57.658 56.287 -0.019 0.000 0.942 20 K CB 0.061 32.551 32.500 -0.016 0.000 0.722 20 K HN 0.552 nan 8.250 nan 0.000 0.444 21 E N 0.433 120.625 120.200 -0.014 0.000 2.072 21 E HA -0.167 4.183 4.350 0.000 0.000 0.190 21 E C 1.334 177.928 176.600 -0.011 0.000 0.982 21 E CA 1.109 57.502 56.400 -0.011 0.000 0.803 21 E CB -0.295 29.400 29.700 -0.009 0.000 0.755 21 E HN 0.203 nan 8.360 nan 0.000 0.453 22 N N 0.735 119.428 118.700 -0.012 0.000 2.203 22 N HA 0.013 4.753 4.740 0.000 0.000 0.207 22 N C -0.458 175.045 175.510 -0.012 0.000 1.130 22 N CA -0.024 53.020 53.050 -0.010 0.000 0.861 22 N CB 0.097 38.579 38.487 -0.009 0.000 1.005 22 N HN -0.002 nan 8.380 nan 0.000 0.507 23 N N 0.744 119.434 118.700 -0.015 0.000 2.725 23 N HA -0.216 4.524 4.740 0.000 0.000 0.249 23 N C -0.580 174.918 175.510 -0.019 0.000 1.103 23 N CA 0.902 53.941 53.050 -0.018 0.000 0.707 23 N CB -1.140 37.339 38.487 -0.013 0.000 1.043 23 N HN 0.598 nan 8.380 nan 0.000 0.553 24 R N -1.452 119.035 120.500 -0.022 0.000 2.873 24 R HA 0.748 5.088 4.340 0.000 0.000 0.264 24 R C -0.494 175.781 176.300 -0.041 0.000 1.026 24 R CA -1.064 55.022 56.100 -0.023 0.000 1.002 24 R CB 0.738 31.030 30.300 -0.012 0.000 1.174 24 R HN -0.004 nan 8.270 nan 0.000 0.488 25 L N 1.697 122.890 121.223 -0.050 0.000 2.292 25 L HA 0.494 4.834 4.340 0.000 0.000 0.284 25 L C -1.288 175.521 176.870 -0.102 0.000 1.065 25 L CA -0.558 54.218 54.840 -0.107 0.000 0.806 25 L CB 0.779 42.758 42.059 -0.132 0.000 1.175 25 L HN 0.671 nan 8.230 nan 0.000 0.431 26 L N 6.222 127.355 121.223 -0.150 0.000 2.457 26 L HA 0.373 4.713 4.340 0.000 0.000 0.266 26 L C -0.682 176.138 176.870 -0.084 0.000 0.979 26 L CA -0.422 54.376 54.840 -0.070 0.000 0.857 26 L CB 1.202 43.244 42.059 -0.028 0.000 1.213 26 L HN 0.458 nan 8.230 nan 0.000 0.418 27 F N 2.108 122.083 119.950 0.042 0.000 2.485 27 F HA 0.285 4.812 4.527 0.000 0.000 0.327 27 F C 0.744 176.604 175.800 0.099 0.000 1.203 27 F CA 0.272 58.319 58.000 0.077 0.000 1.295 27 F CB 0.864 39.920 39.000 0.095 0.000 1.191 27 F HN 0.508 nan 8.300 nan 0.000 0.588 28 E N -0.357 120.068 120.200 0.375 0.000 2.407 28 E HA 0.520 4.870 4.350 0.000 0.000 0.279 28 E C -1.627 175.192 176.600 0.365 0.000 1.012 28 E CA -1.195 55.391 56.400 0.309 0.000 0.800 28 E CB 1.095 30.909 29.700 0.189 0.000 1.276 28 E HN 0.686 nan 8.360 nan 0.000 0.452 29 C N 0.963 120.463 119.300 0.334 0.000 2.470 29 C HA 0.810 5.270 4.460 0.000 0.000 0.341 29 C C 0.276 175.397 174.990 0.219 0.000 1.190 29 C CA -0.793 58.425 59.018 0.334 0.000 1.904 29 C CB 1.077 28.982 27.740 0.274 0.000 2.354 29 C HN 0.924 nan 8.230 nan 0.000 0.509 30 R N 1.632 122.239 120.500 0.179 0.000 3.130 30 R HA 0.307 4.647 4.340 0.000 0.000 0.348 30 R C 0.037 176.379 176.300 0.070 0.000 1.241 30 R CA -0.156 55.984 56.100 0.066 0.000 1.141 30 R CB -0.619 29.646 30.300 -0.058 0.000 1.453 30 R HN 0.844 nan 8.270 nan 0.000 0.590 31 T N -1.477 113.132 114.554 0.093 0.000 3.026 31 T HA 0.044 4.394 4.350 0.000 0.000 0.245 31 T C 1.611 176.349 174.700 0.063 0.000 1.004 31 T CA 0.568 62.709 62.100 0.070 0.000 1.069 31 T CB 0.053 68.963 68.868 0.070 0.000 1.005 31 T HN 0.605 nan 8.240 nan 0.000 0.472 32 c N 0.209 118.859 118.600 0.083 0.000 3.152 32 c HA 0.770 5.340 4.570 0.000 0.000 0.080 32 c C 1.321 175.469 174.090 0.096 0.000 2.407 32 c CA 0.138 56.517 56.329 0.083 0.000 1.332 32 c CB 0.610 43.175 42.510 0.092 0.000 2.274 32 c HN 0.276 nan 8.230 nan 0.000 0.474 33 S N -1.659 114.120 115.700 0.132 0.000 2.631 33 S HA 0.179 4.649 4.470 0.000 0.000 0.248 33 S C -0.272 174.425 174.600 0.160 0.000 0.949 33 S CA -0.289 57.984 58.200 0.120 0.000 1.470 33 S CB -0.633 62.614 63.200 0.078 0.000 1.248 33 S HN 0.613 nan 8.310 nan 0.000 0.662 34 Y N 3.455 123.796 120.300 0.069 0.000 3.059 34 Y HA 0.110 4.660 4.550 0.000 0.000 0.343 34 Y C -0.350 175.605 175.900 0.092 0.000 1.273 34 Y CA 0.897 59.042 58.100 0.075 0.000 1.572 34 Y CB 0.302 38.811 38.460 0.081 0.000 1.228 34 Y HN 0.047 nan 8.280 nan 0.000 0.610 35 V N 5.966 125.694 119.914 -0.309 0.000 3.012 35 V HA 0.434 4.554 4.120 0.000 0.000 0.307 35 V C -1.011 174.890 176.094 -0.321 0.000 1.166 35 V CA -0.855 61.348 62.300 -0.161 0.000 0.974 35 V CB 2.151 33.945 31.823 -0.049 0.000 1.040 35 V HN 0.783 nan 8.190 nan 0.000 0.428 36 E N 1.684 121.835 120.200 -0.083 0.000 2.408 36 E HA 0.592 4.942 4.350 0.000 0.000 0.275 36 E C -1.140 175.523 176.600 0.105 0.000 0.935 36 E CA -1.089 55.289 56.400 -0.037 0.000 0.775 36 E CB 2.347 32.038 29.700 -0.015 0.000 1.277 36 E HN 0.750 nan 8.360 nan 0.000 0.455 37 E N 0.885 121.134 120.200 0.081 0.000 2.374 37 E HA 0.465 4.815 4.350 0.000 0.000 0.260 37 E C -0.489 176.236 176.600 0.209 0.000 1.101 37 E CA -0.909 55.557 56.400 0.110 0.000 0.907 37 E CB 0.761 30.495 29.700 0.057 0.000 1.014 37 E HN 0.550 nan 8.360 nan 0.000 0.427 38 A N 1.710 124.662 122.820 0.220 0.000 2.366 38 A HA 0.384 4.704 4.320 0.000 0.000 0.272 38 A C 1.145 178.842 177.584 0.187 0.000 1.135 38 A CA 0.035 52.273 52.037 0.335 0.000 0.804 38 A CB 0.674 19.855 19.000 0.302 0.000 1.064 38 A HN 0.806 nan 8.150 nan 0.000 0.499 39 G N 1.406 110.302 108.800 0.160 0.000 2.422 39 G HA2 0.134 4.094 3.960 0.000 0.000 0.218 39 G HA3 0.134 4.094 3.960 0.000 0.000 0.218 39 G C 0.736 175.689 174.900 0.087 0.000 1.146 39 G CA 1.286 46.440 45.100 0.091 0.000 0.769 39 G HN 1.315 nan 8.290 nan 0.000 0.547 40 S N -1.032 114.739 115.700 0.118 0.000 2.570 40 S HA 0.580 5.050 4.470 0.000 0.000 0.286 40 S C -2.409 172.266 174.600 0.125 0.000 1.099 40 S CA -1.294 56.967 58.200 0.102 0.000 0.913 40 S CB 2.313 65.562 63.200 0.081 0.000 1.085 40 S HN -0.093 nan 8.310 nan 0.000 0.480 41 P HA 0.115 nan 4.420 nan 0.000 0.230 41 P C -0.137 177.209 177.300 0.076 0.000 1.158 41 P CA 0.153 63.291 63.100 0.064 0.000 0.769 41 P CB 0.037 31.759 31.700 0.038 0.000 0.807 42 L N 0.361 121.644 121.223 0.099 0.000 2.584 42 L HA -0.045 4.295 4.340 0.000 0.000 0.272 42 L C 1.558 178.519 176.870 0.152 0.000 1.195 42 L CA 0.829 55.736 54.840 0.112 0.000 0.920 42 L CB 0.474 42.595 42.059 0.104 0.000 1.173 42 L HN -0.061 nan 8.230 nan 0.000 0.489 43 V N 4.674 124.670 119.914 0.138 0.000 3.307 43 V HA 0.078 4.199 4.120 0.000 0.000 0.244 43 V C -0.112 176.085 176.094 0.171 0.000 1.196 43 V CA 0.078 62.469 62.300 0.152 0.000 1.132 43 V CB 0.115 31.992 31.823 0.090 0.000 0.875 43 V HN 0.708 nan 8.190 nan 0.000 0.468 44 Y N 0.991 121.307 120.300 0.027 0.000 2.358 44 Y HA 0.632 5.182 4.550 0.000 0.000 0.324 44 Y C -0.560 175.365 175.900 0.042 0.000 1.123 44 Y CA -0.878 57.233 58.100 0.019 0.000 1.067 44 Y CB 1.166 39.634 38.460 0.013 0.000 1.230 44 Y HN 0.010 nan 8.280 nan 0.000 0.429 45 R N 4.914 125.330 120.500 -0.140 0.000 2.621 45 R HA 0.274 4.614 4.340 0.000 0.000 0.292 45 R C -0.618 175.563 176.300 -0.197 0.000 0.969 45 R CA -0.392 55.699 56.100 -0.014 0.000 0.887 45 R CB 1.276 31.578 30.300 0.004 0.000 1.180 45 R HN 0.941 nan 8.270 nan 0.000 0.450 46 H N 2.569 121.628 119.070 -0.019 0.000 2.368 46 H HA 0.085 4.641 4.556 0.000 0.000 0.311 46 H C -0.602 174.727 175.328 0.001 0.000 1.042 46 H CA 1.133 57.181 56.048 -0.001 0.000 1.377 46 H CB 0.631 30.515 29.762 0.204 0.000 1.473 46 H HN 0.819 nan 8.280 nan 0.000 0.593 47 E N 0.568 120.919 120.200 0.251 0.000 2.937 47 E HA -0.175 4.175 4.350 0.000 0.000 0.152 47 E C 0.300 177.024 176.600 0.207 0.000 1.769 47 E CA 0.169 56.664 56.400 0.159 0.000 0.688 47 E CB -0.827 28.915 29.700 0.071 0.000 1.091 47 E HN 0.445 nan 8.360 nan 0.000 0.362 48 L N 3.388 124.731 121.223 0.199 0.000 2.044 48 L HA 0.063 4.403 4.340 0.000 0.000 0.205 48 L C 1.333 178.261 176.870 0.097 0.000 1.075 48 L CA 1.139 56.077 54.840 0.163 0.000 0.747 48 L CB 0.005 42.104 42.059 0.067 0.000 0.903 48 L HN 0.467 nan 8.230 nan 0.000 0.435 49 I N 0.472 121.084 120.570 0.070 0.000 2.301 49 I HA 0.117 4.288 4.170 0.000 0.000 0.292 49 I C -0.086 176.063 176.117 0.053 0.000 1.046 49 I CA -0.281 61.052 61.300 0.054 0.000 1.282 49 I CB 0.623 38.648 38.000 0.043 0.000 1.409 49 I HN 0.106 nan 8.210 nan 0.000 0.484 50 T N 1.145 115.727 114.554 0.048 0.000 2.902 50 T HA 0.349 4.699 4.350 0.000 0.000 0.283 50 T C 0.453 175.175 174.700 0.035 0.000 1.009 50 T CA -0.819 61.304 62.100 0.038 0.000 1.051 50 T CB 1.982 70.866 68.868 0.028 0.000 0.999 50 T HN 0.382 nan 8.240 nan 0.000 0.474 51 N N 0.055 118.771 118.700 0.028 0.000 2.282 51 N HA 0.203 4.943 4.740 0.000 0.000 0.185 51 N C -0.058 175.449 175.510 -0.005 0.000 1.099 51 N CA -0.260 52.804 53.050 0.025 0.000 0.878 51 N CB 0.036 38.543 38.487 0.033 0.000 0.993 51 N HN 0.689 nan 8.380 nan 0.000 0.481 52 I N 0.398 120.963 120.570 -0.008 0.000 2.363 52 I HA 0.388 4.558 4.170 0.000 0.000 0.292 52 I C 1.019 177.119 176.117 -0.029 0.000 1.075 52 I CA 0.440 61.726 61.300 -0.025 0.000 1.333 52 I CB -0.248 37.739 38.000 -0.021 0.000 1.415 52 I HN 0.315 nan 8.210 nan 0.000 0.502 53 G N 4.560 113.332 108.800 -0.047 0.000 2.227 53 G HA2 -0.189 3.771 3.960 0.000 0.000 0.168 53 G HA3 -0.189 3.771 3.960 0.000 0.000 0.168 53 G C 0.773 175.638 174.900 -0.059 0.000 1.006 53 G CA 0.203 45.278 45.100 -0.043 0.000 0.684 53 G HN 0.554 nan 8.290 nan 0.000 0.489 54 E N 0.324 120.458 120.200 -0.111 0.000 2.007 54 E HA -0.004 4.346 4.350 0.000 0.000 0.194 54 E C 0.608 176.993 176.600 -0.360 0.000 0.999 54 E CA 1.343 57.610 56.400 -0.223 0.000 0.811 54 E CB -0.078 29.434 29.700 -0.313 0.000 0.762 54 E HN 0.338 nan 8.360 nan 0.000 0.450 55 T N 1.248 115.555 114.554 -0.411 0.000 2.729 55 T HA 0.479 4.829 4.350 0.000 0.000 0.296 55 T C -0.577 174.075 174.700 -0.080 0.000 0.928 55 T CA -0.344 61.611 62.100 -0.242 0.000 1.045 55 T CB 1.080 69.790 68.868 -0.263 0.000 0.902 55 T HN 0.173 nan 8.240 nan 0.000 0.500 56 A N 2.155 124.972 122.820 -0.005 0.000 2.414 56 A HA 0.778 5.098 4.320 0.000 0.000 0.306 56 A C 1.083 178.617 177.584 -0.083 0.000 1.054 56 A CA -0.210 51.801 52.037 -0.043 0.000 0.724 56 A CB 1.035 20.009 19.000 -0.043 0.000 1.267 56 A HN 1.203 nan 8.150 nan 0.000 0.418 57 G N 0.362 109.116 108.800 -0.077 0.000 2.196 57 G HA2 -0.181 3.779 3.960 0.000 0.000 0.268 57 G HA3 -0.181 3.779 3.960 0.000 0.000 0.268 57 G C 0.431 175.272 174.900 -0.098 0.000 0.975 57 G CA 0.362 45.405 45.100 -0.095 0.000 0.648 57 G HN 1.636 nan 8.290 nan 0.000 0.538 58 V N 1.090 120.963 119.914 -0.069 0.000 2.416 58 V HA 0.355 4.475 4.120 0.000 0.000 0.267 58 V C 0.687 176.769 176.094 -0.021 0.000 1.007 58 V CA 0.497 62.776 62.300 -0.034 0.000 1.102 58 V CB 0.655 32.506 31.823 0.046 0.000 1.035 58 V HN 0.364 nan 8.190 nan 0.000 0.473 59 V N 3.899 123.794 119.914 -0.032 0.000 2.876 59 V HA 0.265 4.385 4.120 0.000 0.000 0.312 59 V C 0.879 176.966 176.094 -0.011 0.000 1.085 59 V CA -0.645 61.644 62.300 -0.019 0.000 0.945 59 V CB 1.898 33.704 31.823 -0.029 0.000 1.017 59 V HN 0.651 nan 8.190 nan 0.000 0.428 60 Q N 1.715 121.516 119.800 0.002 0.000 2.274 60 Q HA -0.274 4.066 4.340 0.000 0.000 0.217 60 Q C 1.329 177.330 176.000 0.002 0.000 1.008 60 Q CA 2.653 58.462 55.803 0.010 0.000 0.925 60 Q CB -0.155 28.589 28.738 0.011 0.000 0.957 60 Q HN 0.824 nan 8.270 nan 0.000 0.416 61 D N -0.675 119.718 120.400 -0.011 0.000 2.390 61 D HA -0.072 4.568 4.640 0.000 0.000 0.235 61 D C 1.330 177.612 176.300 -0.030 0.000 1.040 61 D CA 0.237 54.225 54.000 -0.019 0.000 0.923 61 D CB -0.183 40.602 40.800 -0.026 0.000 0.886 61 D HN 0.397 nan 8.370 nan 0.000 0.532 62 I N 0.527 121.079 120.570 -0.030 0.000 2.493 62 I HA -0.124 4.046 4.170 0.000 0.000 0.254 62 I C 2.166 178.263 176.117 -0.033 0.000 1.160 62 I CA 0.923 62.194 61.300 -0.049 0.000 1.445 62 I CB 0.150 38.120 38.000 -0.050 0.000 1.086 62 I HN -0.014 nan 8.210 nan 0.000 0.433 63 G N -0.610 108.186 108.800 -0.008 0.000 2.422 63 G HA2 -0.257 3.703 3.960 0.000 0.000 0.218 63 G HA3 -0.257 3.703 3.960 0.000 0.000 0.218 63 G C 1.724 176.618 174.900 -0.010 0.000 1.140 63 G CA 0.803 45.904 45.100 0.002 0.000 0.775 63 G HN 0.522 nan 8.290 nan 0.000 0.545 64 S N -0.156 115.534 115.700 -0.017 0.000 2.489 64 S HA -0.022 4.448 4.470 0.000 0.000 0.228 64 S C 0.865 175.445 174.600 -0.034 0.000 0.995 64 S CA 0.272 58.460 58.200 -0.021 0.000 0.934 64 S CB -0.138 63.051 63.200 -0.018 0.000 0.771 64 S HN 0.276 nan 8.310 nan 0.000 0.522 65 D N 3.254 123.625 120.400 -0.048 0.000 2.401 65 D HA 0.130 4.770 4.640 0.000 0.000 0.254 65 D C -1.763 174.499 176.300 -0.064 0.000 1.192 65 D CA -1.194 52.768 54.000 -0.065 0.000 0.885 65 D CB 1.577 42.321 40.800 -0.093 0.000 1.147 65 D HN 0.201 nan 8.370 nan 0.000 0.478 66 P HA 0.036 nan 4.420 nan 0.000 0.252 66 P C 0.974 178.234 177.300 -0.066 0.000 1.218 66 P CA 0.398 63.466 63.100 -0.053 0.000 0.807 66 P CB 0.196 31.873 31.700 -0.039 0.000 1.072 67 T N -3.148 111.359 114.554 -0.079 0.000 3.129 67 T HA 0.210 4.560 4.350 0.000 0.000 0.251 67 T C 0.473 175.101 174.700 -0.121 0.000 1.117 67 T CA 0.010 62.058 62.100 -0.086 0.000 1.034 67 T CB -0.642 68.179 68.868 -0.078 0.000 0.968 67 T HN -0.052 nan 8.240 nan 0.000 0.526 68 L N 3.047 124.183 121.223 -0.145 0.000 2.296 68 L HA 0.497 4.837 4.340 0.000 0.000 0.286 68 L C -2.177 174.533 176.870 -0.266 0.000 1.023 68 L CA -2.541 52.171 54.840 -0.213 0.000 0.812 68 L CB 1.486 43.427 42.059 -0.197 0.000 1.223 68 L HN -0.002 nan 8.230 nan 0.000 0.421 69 P HA 0.287 nan 4.420 nan 0.000 0.274 69 P C -1.202 175.792 177.300 -0.510 0.000 1.231 69 P CA -0.543 62.287 63.100 -0.449 0.000 0.790 69 P CB 0.869 32.235 31.700 -0.558 0.000 0.951 70 R N 0.574 121.005 120.500 -0.116 0.000 2.534 70 R HA 0.478 4.818 4.340 0.000 0.000 0.301 70 R C 0.612 177.110 176.300 0.330 0.000 0.961 70 R CA -0.596 55.568 56.100 0.107 0.000 0.871 70 R CB 1.789 32.141 30.300 0.086 0.000 1.170 70 R HN 0.601 nan 8.270 nan 0.000 0.446 71 S N 0.325 116.337 115.700 0.520 0.000 2.647 71 S HA 0.166 4.636 4.470 0.000 0.000 0.284 71 S C 0.461 175.222 174.600 0.268 0.000 1.134 71 S CA -0.373 58.085 58.200 0.431 0.000 1.027 71 S CB 0.883 64.366 63.200 0.473 0.000 1.180 71 S HN 0.741 nan 8.310 nan 0.000 0.521 72 D N -1.433 119.083 120.400 0.192 0.000 2.469 72 D HA 0.138 4.778 4.640 0.000 0.000 0.213 72 D C 0.369 176.722 176.300 0.090 0.000 1.135 72 D CA -0.384 53.691 54.000 0.124 0.000 0.834 72 D CB -0.137 40.714 40.800 0.084 0.000 1.009 72 D HN 0.300 nan 8.370 nan 0.000 0.507 73 R N 1.143 121.701 120.500 0.096 0.000 2.784 73 R HA 0.148 4.488 4.340 0.000 0.000 0.266 73 R C 0.539 176.838 176.300 -0.002 0.000 1.044 73 R CA 0.108 56.210 56.100 0.004 0.000 1.151 73 R CB 0.986 31.220 30.300 -0.110 0.000 1.037 73 R HN 0.217 nan 8.270 nan 0.000 0.478 74 E N 0.206 120.342 120.200 -0.106 0.000 2.376 74 E HA 0.072 4.422 4.350 0.000 0.000 0.254 74 E C -0.643 175.700 176.600 -0.428 0.000 1.213 74 E CA -0.342 55.951 56.400 -0.178 0.000 0.945 74 E CB 1.079 30.672 29.700 -0.179 0.000 1.057 74 E HN 0.382 nan 8.360 nan 0.000 0.479 75 C N 2.529 121.545 119.300 -0.473 0.000 2.264 75 C HA 0.288 4.748 4.460 0.000 0.000 0.324 75 C C -1.509 173.052 174.990 -0.716 0.000 1.267 75 C CA -2.245 56.329 59.018 -0.741 0.000 1.618 75 C CB -0.143 27.447 27.740 -0.251 0.000 2.278 75 C HN 0.522 nan 8.230 nan 0.000 0.499 76 P HA -0.222 nan 4.420 nan 0.000 0.222 76 P C 1.153 178.191 177.300 -0.436 0.000 1.157 76 P CA 2.159 64.971 63.100 -0.480 0.000 0.905 76 P CB 0.147 31.719 31.700 -0.213 0.000 0.792 77 K N -1.128 119.046 120.400 -0.377 0.000 2.019 77 K HA -0.038 4.282 4.320 0.000 0.000 0.209 77 K C 2.244 178.787 176.600 -0.095 0.000 1.032 77 K CA 1.774 57.897 56.287 -0.273 0.000 0.947 77 K CB -0.849 31.400 32.500 -0.418 0.000 0.757 77 K HN 0.262 nan 8.250 nan 0.000 0.444 78 c N -0.526 118.031 118.600 -0.071 0.000 2.618 78 c HA 0.259 4.829 4.570 0.000 0.000 0.264 78 c C 0.726 174.884 174.090 0.113 0.000 1.334 78 c CA -0.357 55.996 56.329 0.041 0.000 1.731 78 c CB -1.174 41.362 42.510 0.043 0.000 1.852 78 c HN 0.539 nan 8.230 nan 0.000 0.566 79 H N 0.982 120.016 119.070 -0.059 0.000 3.631 79 H HA -0.182 4.374 4.556 0.000 0.000 0.202 79 H C 0.682 175.996 175.328 -0.024 0.000 1.029 79 H CA 1.354 57.367 56.048 -0.060 0.000 1.208 79 H CB -1.838 27.891 29.762 -0.054 0.000 1.124 79 H HN 0.792 nan 8.280 nan 0.000 0.329 80 S N 0.716 116.462 115.700 0.077 0.000 2.549 80 S HA 0.344 4.814 4.470 0.000 0.000 0.279 80 S C 1.045 175.692 174.600 0.078 0.000 1.321 80 S CA -0.604 57.643 58.200 0.078 0.000 1.054 80 S CB 1.706 64.955 63.200 0.082 0.000 0.899 80 S HN 0.305 nan 8.310 nan 0.000 0.497 81 R N 0.799 121.350 120.500 0.085 0.000 2.363 81 R HA 0.086 4.426 4.340 0.000 0.000 0.236 81 R C -0.339 176.047 176.300 0.143 0.000 0.966 81 R CA 0.065 56.228 56.100 0.105 0.000 1.100 81 R CB -0.002 30.350 30.300 0.086 0.000 1.125 81 R HN 0.664 nan 8.270 nan 0.000 0.514 82 E N 2.556 122.842 120.200 0.144 0.000 1.963 82 E HA 0.082 4.432 4.350 0.000 0.000 0.274 82 E C -0.487 176.240 176.600 0.211 0.000 1.061 82 E CA -0.089 56.402 56.400 0.152 0.000 0.847 82 E CB 0.350 30.119 29.700 0.115 0.000 1.083 82 E HN 0.377 nan 8.360 nan 0.000 0.402 83 N N 0.005 118.860 118.700 0.259 0.000 2.284 83 N HA 0.511 5.251 4.740 0.000 0.000 0.289 83 N C -0.978 174.693 175.510 0.268 0.000 1.179 83 N CA -0.788 52.464 53.050 0.336 0.000 0.774 83 N CB 2.011 40.827 38.487 0.549 0.000 1.548 83 N HN -0.067 nan 8.380 nan 0.000 0.473 84 V N 1.359 121.397 119.914 0.206 0.000 2.588 84 V HA 0.591 4.711 4.120 0.000 0.000 0.304 84 V C -0.956 175.177 176.094 0.064 0.000 1.042 84 V CA -0.710 61.636 62.300 0.077 0.000 0.877 84 V CB 0.985 32.834 31.823 0.043 0.000 0.996 84 V HN 0.727 nan 8.190 nan 0.000 0.425 85 F N 3.881 123.754 119.950 -0.130 0.000 2.593 85 F HA 1.007 5.534 4.527 0.000 0.000 0.320 85 F C -1.108 174.635 175.800 -0.095 0.000 1.060 85 F CA -1.879 55.853 58.000 -0.447 0.000 0.940 85 F CB 1.944 40.190 39.000 -1.257 0.000 1.268 85 F HN 0.472 nan 8.300 nan 0.000 0.475 86 F N -1.049 118.888 119.950 -0.022 0.000 2.690 86 F HA 0.444 4.971 4.527 0.000 0.000 0.311 86 F C -1.191 174.661 175.800 0.087 0.000 1.111 86 F CA -1.257 56.744 58.000 0.003 0.000 1.003 86 F CB 0.917 39.880 39.000 -0.063 0.000 1.283 86 F HN 0.712 nan 8.300 nan 0.000 0.442 87 Q N 0.790 120.699 119.800 0.182 0.000 2.535 87 Q HA 0.174 4.514 4.340 0.000 0.000 0.228 87 Q C 0.169 176.337 176.000 0.280 0.000 1.062 87 Q CA -0.316 55.558 55.803 0.119 0.000 0.967 87 Q CB 1.032 29.823 28.738 0.089 0.000 1.273 87 Q HN 0.800 nan 8.270 nan 0.000 0.554 88 S N 1.154 117.024 115.700 0.283 0.000 2.752 88 S HA -0.091 4.379 4.470 0.000 0.000 0.329 88 S C 1.227 175.963 174.600 0.226 0.000 1.204 88 S CA -0.174 58.250 58.200 0.372 0.000 1.252 88 S CB 0.123 63.519 63.200 0.327 0.000 1.053 88 S HN 0.447 nan 8.310 nan 0.000 0.533 89 Q N 2.808 122.747 119.800 0.231 0.000 2.133 89 Q HA -0.207 4.133 4.340 0.000 0.000 0.208 89 Q C 1.049 177.095 176.000 0.076 0.000 0.991 89 Q CA 1.267 57.158 55.803 0.146 0.000 0.867 89 Q CB -0.253 28.550 28.738 0.109 0.000 0.911 89 Q HN 0.867 nan 8.270 nan 0.000 0.417 90 Q N 1.843 121.680 119.800 0.060 0.000 2.282 90 Q HA -0.064 4.276 4.340 0.000 0.000 0.276 90 Q C -0.741 175.289 176.000 0.050 0.000 1.198 90 Q CA 0.142 55.969 55.803 0.040 0.000 0.943 90 Q CB 0.244 29.002 28.738 0.033 0.000 1.275 90 Q HN 0.001 nan 8.270 nan 0.000 0.424 91 R N 4.350 124.873 120.500 0.038 0.000 2.220 91 R HA 0.311 4.651 4.340 0.000 0.000 0.340 91 R C -0.278 176.040 176.300 0.031 0.000 1.076 91 R CA 0.030 56.153 56.100 0.037 0.000 0.920 91 R CB 0.692 31.009 30.300 0.028 0.000 1.062 91 R HN 0.635 nan 8.270 nan 0.000 0.469 92 R N 1.388 121.908 120.500 0.034 0.000 2.781 92 R HA 0.230 4.570 4.340 0.000 0.000 0.269 92 R C 0.474 176.792 176.300 0.029 0.000 1.025 92 R CA -0.714 55.404 56.100 0.030 0.000 0.914 92 R CB 1.515 31.834 30.300 0.033 0.000 1.236 92 R HN 0.319 nan 8.270 nan 0.000 0.465 93 K N 0.039 120.454 120.400 0.025 0.000 2.103 93 K HA -0.075 4.245 4.320 0.000 0.000 0.204 93 K C 0.219 176.832 176.600 0.022 0.000 1.052 93 K CA 1.625 57.925 56.287 0.022 0.000 0.945 93 K CB 0.169 32.681 32.500 0.019 0.000 0.722 93 K HN 0.499 nan 8.250 nan 0.000 0.443 94 D N 0.426 120.841 120.400 0.025 0.000 2.738 94 D HA 0.024 4.664 4.640 0.000 0.000 0.246 94 D C -0.614 175.703 176.300 0.028 0.000 1.270 94 D CA -0.133 53.882 54.000 0.024 0.000 0.833 94 D CB 0.305 41.119 40.800 0.023 0.000 1.040 94 D HN -0.172 nan 8.370 nan 0.000 0.487 95 T N 0.421 114.994 114.554 0.032 0.000 2.859 95 T HA 0.380 4.730 4.350 0.000 0.000 0.281 95 T C 0.390 175.109 174.700 0.032 0.000 1.005 95 T CA -0.725 61.399 62.100 0.040 0.000 1.025 95 T CB 1.669 70.570 68.868 0.056 0.000 0.977 95 T HN 0.211 nan 8.240 nan 0.000 0.458 96 S N 2.496 118.213 115.700 0.029 0.000 2.562 96 S HA 0.152 4.622 4.470 0.000 0.000 0.281 96 S C 0.464 175.059 174.600 -0.009 0.000 1.333 96 S CA -0.779 57.424 58.200 0.005 0.000 1.052 96 S CB 0.033 63.230 63.200 -0.006 0.000 0.884 96 S HN 0.823 nan 8.310 nan 0.000 0.506 97 M N 3.823 123.409 119.600 -0.024 0.000 3.706 97 M HA 0.270 4.750 4.480 0.000 0.000 0.204 97 M C -1.467 174.779 176.300 -0.090 0.000 1.455 97 M CA -0.222 55.056 55.300 -0.036 0.000 1.659 97 M CB -0.955 31.631 32.600 -0.024 0.000 1.076 97 M HN 0.569 nan 8.290 nan 0.000 0.577 98 V N 2.849 122.673 119.914 -0.151 0.000 2.555 98 V HA 0.427 4.547 4.120 0.000 0.000 0.302 98 V C 0.174 175.982 176.094 -0.475 0.000 1.038 98 V CA -1.014 61.114 62.300 -0.285 0.000 0.887 98 V CB 1.734 33.354 31.823 -0.338 0.000 0.991 98 V HN 0.500 nan 8.190 nan 0.000 0.434 99 L N 3.615 124.572 121.223 -0.442 0.000 2.417 99 L HA 0.461 4.801 4.340 0.000 0.000 0.268 99 L C -0.872 175.524 176.870 -0.790 0.000 1.158 99 L CA 0.166 54.691 54.840 -0.525 0.000 0.819 99 L CB 0.431 42.213 42.059 -0.463 0.000 1.112 99 L HN 0.507 nan 8.230 nan 0.000 0.458 100 F N 1.699 121.301 119.950 -0.579 0.000 2.445 100 F HA 0.397 4.924 4.527 -0.000 0.000 0.348 100 F C -0.316 175.004 175.800 -0.800 0.000 1.125 100 F CA -0.475 57.150 58.000 -0.626 0.000 0.983 100 F CB 1.145 39.667 39.000 -0.796 0.000 1.198 100 F HN 0.130 nan 8.300 nan 0.000 0.436 101 F N 2.949 122.551 119.950 -0.581 0.000 2.404 101 F HA 0.553 5.080 4.527 0.000 0.000 0.345 101 F C -0.036 175.464 175.800 -0.499 0.000 1.110 101 F CA -1.081 56.508 58.000 -0.685 0.000 1.130 101 F CB 1.238 39.293 39.000 -1.575 0.000 1.129 101 F HN -0.009 nan 8.300 nan 0.000 0.500 102 V N 3.668 123.607 119.914 0.042 0.000 2.384 102 V HA 0.222 4.342 4.120 0.000 0.000 0.287 102 V C -0.052 176.180 176.094 0.229 0.000 1.020 102 V CA -1.056 61.335 62.300 0.152 0.000 0.850 102 V CB 1.486 33.437 31.823 0.212 0.000 0.987 102 V HN 1.005 nan 8.190 nan 0.000 0.436 103 C N 5.943 125.421 119.300 0.297 0.000 2.656 103 C HA 0.407 4.867 4.460 0.000 0.000 0.391 103 C C 1.169 176.277 174.990 0.197 0.000 1.300 103 C CA -0.268 58.933 59.018 0.305 0.000 2.302 103 C CB -0.177 27.762 27.740 0.330 0.000 2.655 103 C HN 0.893 nan 8.230 nan 0.000 0.656 104 L N 4.477 125.800 121.223 0.166 0.000 3.062 104 L HA 0.228 4.568 4.340 0.000 0.000 0.255 104 L C 1.119 178.048 176.870 0.099 0.000 1.274 104 L CA 0.175 55.084 54.840 0.116 0.000 1.047 104 L CB -0.184 41.934 42.059 0.098 0.000 1.402 104 L HN 0.879 nan 8.230 nan 0.000 0.550 105 S N -1.210 114.556 115.700 0.109 0.000 3.084 105 S HA -0.013 4.457 4.470 0.000 0.000 0.262 105 S C 1.187 175.837 174.600 0.084 0.000 1.081 105 S CA 0.200 58.452 58.200 0.087 0.000 0.855 105 S CB 0.547 63.797 63.200 0.083 0.000 0.857 105 S HN 0.612 nan 8.310 nan 0.000 0.449 106 c N 0.867 119.532 118.600 0.108 0.000 3.491 106 c HA 0.637 5.207 4.570 0.000 0.000 0.298 106 c C 0.919 175.089 174.090 0.134 0.000 1.424 106 c CA -0.139 56.251 56.329 0.102 0.000 1.772 106 c CB -0.477 42.085 42.510 0.087 0.000 2.447 106 c HN 0.302 nan 8.230 nan 0.000 0.670 107 S N 0.809 116.600 115.700 0.152 0.000 3.635 107 S HA -0.235 4.235 4.470 0.000 0.000 0.328 107 S C -0.088 174.638 174.600 0.210 0.000 1.135 107 S CA 1.144 59.436 58.200 0.153 0.000 0.942 107 S CB -2.086 61.178 63.200 0.106 0.000 0.930 107 S HN 1.000 nan 8.310 nan 0.000 0.512 108 H N 0.398 119.559 119.070 0.150 0.000 2.548 108 H HA 0.582 5.138 4.556 0.000 0.000 0.331 108 H C -0.228 175.263 175.328 0.272 0.000 1.093 108 H CA -0.267 55.887 56.048 0.177 0.000 1.367 108 H CB 0.354 30.205 29.762 0.148 0.000 1.455 108 H HN 0.244 nan 8.280 nan 0.000 0.519 109 I N 7.800 128.207 120.570 -0.271 0.000 2.330 109 I HA 0.199 4.369 4.170 0.000 0.000 0.286 109 I C -0.649 175.319 176.117 -0.248 0.000 1.025 109 I CA -0.378 60.823 61.300 -0.166 0.000 1.197 109 I CB -0.085 37.892 38.000 -0.038 0.000 1.358 109 I HN 0.407 nan 8.210 nan 0.000 0.467 110 F N 2.341 122.139 119.950 -0.253 0.000 2.557 110 F HA 0.941 5.468 4.527 0.000 0.000 0.336 110 F C -0.008 175.830 175.800 0.064 0.000 1.058 110 F CA -0.718 57.199 58.000 -0.138 0.000 0.988 110 F CB 1.111 40.025 39.000 -0.143 0.000 1.275 110 F HN 0.186 nan 8.300 nan 0.000 0.488 111 T N -0.429 114.215 114.554 0.151 0.000 2.924 111 T HA 0.291 4.641 4.350 0.000 0.000 0.291 111 T C 0.515 175.216 174.700 0.003 0.000 1.045 111 T CA -0.258 61.851 62.100 0.015 0.000 1.015 111 T CB 1.604 70.459 68.868 -0.022 0.000 1.103 111 T HN 0.773 nan 8.240 nan 0.000 0.496 112 S N -0.427 115.244 115.700 -0.049 0.000 2.575 112 S HA 0.061 4.531 4.470 0.000 0.000 0.215 112 S C 0.417 174.971 174.600 -0.077 0.000 0.966 112 S CA -0.244 57.924 58.200 -0.053 0.000 0.911 112 S CB -0.182 63.037 63.200 0.032 0.000 0.780 112 S HN 0.663 nan 8.310 nan 0.000 0.514 113 D N 2.141 122.483 120.400 -0.098 0.000 2.450 113 D HA 0.105 4.746 4.640 0.000 0.000 0.247 113 D C 0.644 176.920 176.300 -0.039 0.000 1.162 113 D CA 0.407 54.361 54.000 -0.077 0.000 0.879 113 D CB 0.919 41.671 40.800 -0.080 0.000 1.163 113 D HN 0.443 nan 8.370 nan 0.000 0.472 114 Q N 2.300 122.078 119.800 -0.036 0.000 2.378 114 Q HA 0.076 4.416 4.340 0.000 0.000 0.216 114 Q C 1.354 177.345 176.000 -0.016 0.000 0.892 114 Q CA 0.169 55.957 55.803 -0.025 0.000 0.931 114 Q CB 0.892 29.612 28.738 -0.029 0.000 1.086 114 Q HN 0.346 nan 8.270 nan 0.000 0.528 115 K N 0.091 120.482 120.400 -0.016 0.000 2.214 115 K HA 0.097 4.417 4.320 0.000 0.000 0.201 115 K C 0.196 176.795 176.600 -0.001 0.000 1.049 115 K CA 0.201 56.483 56.287 -0.008 0.000 0.978 115 K CB 0.477 32.971 32.500 -0.010 0.000 0.842 115 K HN 0.075 nan 8.250 nan 0.000 0.474 116 N N 2.145 120.845 118.700 0.000 0.000 2.524 116 N HA 0.093 4.833 4.740 0.000 0.000 0.283 116 N C -0.943 174.581 175.510 0.022 0.000 1.142 116 N CA 0.071 53.129 53.050 0.013 0.000 0.984 116 N CB 1.000 39.497 38.487 0.016 0.000 1.155 116 N HN -0.026 nan 8.380 nan 0.000 0.467 117 K N 2.040 122.457 120.400 0.030 0.000 2.263 117 K HA 0.446 4.766 4.320 0.000 0.000 0.272 117 K C -0.283 176.347 176.600 0.050 0.000 1.033 117 K CA -0.426 55.884 56.287 0.037 0.000 0.884 117 K CB 1.599 34.117 32.500 0.031 0.000 1.107 117 K HN 0.242 nan 8.250 nan 0.000 0.460 118 R N 1.568 122.107 120.500 0.065 0.000 2.532 118 R HA 0.180 4.520 4.340 0.000 0.000 0.297 118 R C 0.286 176.633 176.300 0.078 0.000 0.984 118 R CA -0.432 55.716 56.100 0.079 0.000 0.884 118 R CB 1.706 32.076 30.300 0.117 0.000 1.182 118 R HN 0.600 nan 8.270 nan 0.000 0.442 119 T N 0.887 115.479 114.554 0.063 0.000 2.857 119 T HA -0.014 4.336 4.350 0.000 0.000 0.266 119 T C 0.539 175.275 174.700 0.059 0.000 1.048 119 T CA 0.838 62.975 62.100 0.060 0.000 1.139 119 T CB 0.101 68.997 68.868 0.046 0.000 0.874 119 T HN 0.368 nan 8.240 nan 0.000 0.455 120 Q N 0.000 119.827 119.800 0.046 0.000 2.315 120 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 120 Q CA 0.000 55.815 55.803 0.020 0.000 1.022 120 Q CB 0.000 28.744 28.738 0.010 0.000 1.108 120 Q HN 0.000 nan 8.270 nan 0.000 0.481