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 3m3y_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 0.000 174.707 174.700 0.011 0.000 1.109 2 T CA 0.000 62.125 62.100 0.042 0.000 1.349 2 T CB 0.000 68.943 68.868 0.125 0.000 0.612 3 T N 2.657 117.172 114.554 -0.065 0.000 0.547 3 T HA -0.013 4.337 4.350 0.000 0.000 0.773 3 T C -1.128 173.497 174.700 -0.124 0.000 0.992 3 T CA 1.029 63.016 62.100 -0.187 0.000 4.073 3 T CB -0.766 68.015 68.868 -0.145 0.000 2.301 3 T HN 0.712 nan 8.240 nan 0.000 0.397 4 F N 1.788 121.627 119.950 -0.186 0.000 2.629 4 F HA 0.888 5.415 4.527 0.000 0.000 0.316 4 F C -0.144 175.378 175.800 -0.462 0.000 1.081 4 F CA -1.535 56.242 58.000 -0.371 0.000 0.954 4 F CB 1.359 40.146 39.000 -0.356 0.000 1.337 4 F HN 0.492 nan 8.300 nan 0.000 0.474 5 R N 0.421 120.711 120.500 -0.351 0.000 2.923 5 R HA 0.736 5.076 4.340 0.000 0.000 0.252 5 R C -1.832 174.143 176.300 -0.541 0.000 1.130 5 R CA -0.991 54.905 56.100 -0.341 0.000 1.043 5 R CB 1.890 32.038 30.300 -0.254 0.000 1.205 5 R HN 0.654 nan 8.270 nan 0.000 0.495 6 F N -0.795 119.128 119.950 -0.046 0.000 2.577 6 F HA 0.325 4.852 4.527 0.000 0.000 0.318 6 F C 0.187 175.941 175.800 -0.077 0.000 1.065 6 F CA -0.840 57.130 58.000 -0.048 0.000 0.929 6 F CB 1.347 40.317 39.000 -0.050 0.000 1.237 6 F HN 0.382 nan 8.300 nan 0.000 0.468 7 C N 3.275 122.629 119.300 0.091 0.000 2.634 7 C HA 0.422 4.882 4.460 0.000 0.000 0.418 7 C C 0.530 175.370 174.990 -0.249 0.000 1.373 7 C CA -0.707 58.196 59.018 -0.192 0.000 1.756 7 C CB -0.981 26.707 27.740 -0.086 0.000 2.589 7 C HN 0.860 nan 8.230 nan 0.000 0.602 8 R N 4.183 124.387 120.500 -0.493 0.000 2.490 8 R HA 0.601 4.941 4.340 0.000 0.000 0.278 8 R C 0.338 176.450 176.300 -0.313 0.000 1.069 8 R CA -0.116 55.801 56.100 -0.305 0.000 1.080 8 R CB 0.409 30.564 30.300 -0.242 0.000 1.030 8 R HN 0.779 nan 8.270 nan 0.000 0.491 9 D N -0.140 120.164 120.400 -0.161 0.000 2.700 9 D HA -0.179 4.462 4.640 0.000 0.000 0.230 9 D C 0.654 176.916 176.300 -0.064 0.000 1.098 9 D CA 1.704 55.644 54.000 -0.100 0.000 1.871 9 D CB -1.501 39.241 40.800 -0.098 0.000 1.339 9 D HN 0.589 nan 8.370 nan 0.000 0.612 10 C N -0.132 119.127 119.300 -0.068 0.000 2.689 10 C HA 0.314 4.774 4.460 0.000 0.000 0.336 10 C C 1.289 176.269 174.990 -0.018 0.000 1.304 10 C CA 0.469 59.475 59.018 -0.020 0.000 1.860 10 C CB -0.591 27.157 27.740 0.015 0.000 2.405 10 C HN 0.638 nan 8.230 nan 0.000 0.557 11 N N 1.730 120.412 118.700 -0.030 0.000 2.741 11 N HA -0.173 4.567 4.740 0.000 0.000 0.251 11 N C -0.353 175.202 175.510 0.076 0.000 1.112 11 N CA 0.609 53.647 53.050 -0.020 0.000 0.750 11 N CB -1.867 36.564 38.487 -0.094 0.000 1.119 11 N HN 0.703 nan 8.380 nan 0.000 0.561 12 N N -0.456 118.317 118.700 0.122 0.000 2.405 12 N HA 0.296 5.036 4.740 0.000 0.000 0.269 12 N C 0.131 175.782 175.510 0.236 0.000 1.249 12 N CA -0.515 52.642 53.050 0.177 0.000 0.974 12 N CB 0.530 39.082 38.487 0.109 0.000 1.204 12 N HN 0.149 nan 8.380 nan 0.000 0.565 13 M N 1.847 121.478 119.600 0.053 0.000 2.277 13 M HA 0.318 4.798 4.480 0.000 0.000 0.350 13 M C -1.593 174.367 176.300 -0.568 0.000 1.180 13 M CA -0.670 54.455 55.300 -0.292 0.000 1.103 13 M CB 0.694 33.089 32.600 -0.342 0.000 1.577 13 M HN 0.334 nan 8.290 nan 0.000 0.459 14 L N 3.567 124.454 121.223 -0.560 0.000 2.329 14 L HA 0.586 4.926 4.340 0.000 0.000 0.279 14 L C -1.540 175.143 176.870 -0.312 0.000 1.014 14 L CA -0.614 53.993 54.840 -0.387 0.000 0.814 14 L CB 0.669 42.724 42.059 -0.007 0.000 1.257 14 L HN 0.481 nan 8.230 nan 0.000 0.424 15 Y N 1.138 121.532 120.300 0.156 0.000 2.420 15 Y HA 0.692 5.242 4.550 0.000 0.000 0.334 15 Y C -2.219 173.729 175.900 0.080 0.000 1.094 15 Y CA -2.679 55.497 58.100 0.126 0.000 1.126 15 Y CB 0.952 39.424 38.460 0.020 0.000 1.217 15 Y HN 0.453 nan 8.280 nan 0.000 0.462 16 P HA 0.183 nan 4.420 nan 0.000 0.271 16 P C -0.795 176.437 177.300 -0.113 0.000 1.218 16 P CA -0.252 62.695 63.100 -0.255 0.000 0.780 16 P CB 1.334 32.840 31.700 -0.323 0.000 0.901 17 R N 1.461 121.870 120.500 -0.153 0.000 2.566 17 R HA 0.202 4.542 4.340 0.000 0.000 0.271 17 R C -0.817 175.416 176.300 -0.112 0.000 1.071 17 R CA -0.575 55.469 56.100 -0.093 0.000 0.915 17 R CB 2.046 32.318 30.300 -0.048 0.000 1.228 17 R HN 0.543 nan 8.270 nan 0.000 0.449 18 E N 2.239 122.388 120.200 -0.086 0.000 2.313 18 E HA -0.005 4.345 4.350 0.000 0.000 0.276 18 E C -0.964 175.602 176.600 -0.058 0.000 1.031 18 E CA -0.327 56.027 56.400 -0.076 0.000 0.857 18 E CB 0.961 30.625 29.700 -0.060 0.000 1.040 18 E HN 0.368 nan 8.360 nan 0.000 0.408 19 D N 4.821 125.188 120.400 -0.054 0.000 2.422 19 D HA 0.015 4.655 4.640 0.000 0.000 0.227 19 D C 0.736 177.017 176.300 -0.032 0.000 1.190 19 D CA -0.085 53.891 54.000 -0.039 0.000 0.905 19 D CB 0.538 41.317 40.800 -0.035 0.000 1.034 19 D HN 0.358 nan 8.370 nan 0.000 0.507 20 K N 3.071 123.454 120.400 -0.029 0.000 2.044 20 K HA -0.227 4.093 4.320 0.000 0.000 0.210 20 K C 1.468 178.057 176.600 -0.020 0.000 1.049 20 K CA 1.575 57.847 56.287 -0.024 0.000 0.927 20 K CB -0.005 32.482 32.500 -0.022 0.000 0.713 20 K HN 0.637 nan 8.250 nan 0.000 0.443 21 E N 0.424 120.613 120.200 -0.018 0.000 2.122 21 E HA -0.065 4.285 4.350 0.000 0.000 0.190 21 E C 1.428 178.020 176.600 -0.013 0.000 0.977 21 E CA 0.899 57.291 56.400 -0.014 0.000 0.820 21 E CB -0.263 29.429 29.700 -0.012 0.000 0.770 21 E HN 0.281 nan 8.360 nan 0.000 0.462 22 N N 0.220 118.911 118.700 -0.015 0.000 2.412 22 N HA 0.023 4.763 4.740 0.000 0.000 0.184 22 N C -0.641 174.861 175.510 -0.013 0.000 1.101 22 N CA 0.128 53.171 53.050 -0.013 0.000 0.881 22 N CB 0.306 38.786 38.487 -0.012 0.000 0.969 22 N HN 0.019 nan 8.380 nan 0.000 0.459 23 N N 0.645 119.335 118.700 -0.017 0.000 2.771 23 N HA -0.164 4.576 4.740 0.000 0.000 0.249 23 N C -1.233 174.265 175.510 -0.020 0.000 1.069 23 N CA 0.689 53.729 53.050 -0.018 0.000 0.688 23 N CB -0.991 37.489 38.487 -0.012 0.000 0.928 23 N HN 0.507 nan 8.380 nan 0.000 0.551 24 R N -1.734 118.749 120.500 -0.027 0.000 2.799 24 R HA 0.711 5.051 4.340 0.000 0.000 0.270 24 R C -1.101 175.167 176.300 -0.053 0.000 1.010 24 R CA -1.146 54.936 56.100 -0.030 0.000 0.916 24 R CB 1.188 31.476 30.300 -0.019 0.000 1.228 24 R HN 0.009 nan 8.270 nan 0.000 0.469 25 L N 1.800 122.984 121.223 -0.064 0.000 2.275 25 L HA 0.484 4.824 4.340 0.000 0.000 0.288 25 L C -1.283 175.506 176.870 -0.134 0.000 1.046 25 L CA -0.434 54.329 54.840 -0.129 0.000 0.805 25 L CB 1.118 43.084 42.059 -0.154 0.000 1.193 25 L HN 0.571 nan 8.230 nan 0.000 0.426 26 L N 5.826 126.939 121.223 -0.184 0.000 2.406 26 L HA 0.433 4.773 4.340 0.000 0.000 0.272 26 L C -0.928 175.839 176.870 -0.173 0.000 0.980 26 L CA -0.469 54.302 54.840 -0.114 0.000 0.831 26 L CB 1.519 43.538 42.059 -0.067 0.000 1.253 26 L HN 0.438 nan 8.230 nan 0.000 0.406 27 F N 2.096 122.039 119.950 -0.011 0.000 2.427 27 F HA 0.295 4.822 4.527 0.000 0.000 0.352 27 F C 0.441 176.241 175.800 -0.000 0.000 1.100 27 F CA -0.178 57.822 58.000 0.001 0.000 1.191 27 F CB 1.154 40.155 39.000 0.001 0.000 1.128 27 F HN 0.459 nan 8.300 nan 0.000 0.533 28 E N 1.951 122.281 120.200 0.217 0.000 2.278 28 E HA 0.404 4.754 4.350 0.000 0.000 0.272 28 E C -1.257 175.475 176.600 0.220 0.000 0.890 28 E CA -1.054 55.444 56.400 0.163 0.000 0.770 28 E CB 0.948 30.703 29.700 0.093 0.000 1.212 28 E HN 0.604 nan 8.360 nan 0.000 0.415 29 C N 4.311 123.747 119.300 0.227 0.000 2.605 29 C HA 0.498 4.958 4.460 0.000 0.000 0.404 29 C C 0.722 175.844 174.990 0.220 0.000 1.284 29 C CA -0.504 58.646 59.018 0.220 0.000 2.199 29 C CB 0.016 27.878 27.740 0.205 0.000 2.647 29 C HN 0.927 nan 8.230 nan 0.000 0.604 30 R N 3.638 124.290 120.500 0.253 0.000 2.865 30 R HA 0.236 4.576 4.340 0.000 0.000 0.370 30 R C 0.321 176.699 176.300 0.130 0.000 1.168 30 R CA -0.165 56.033 56.100 0.163 0.000 1.058 30 R CB -1.196 29.170 30.300 0.110 0.000 1.419 30 R HN 0.817 nan 8.270 nan 0.000 0.580 31 T N -0.738 113.892 114.554 0.127 0.000 3.056 31 T HA 0.104 4.454 4.350 0.000 0.000 0.241 31 T C 1.124 175.873 174.700 0.081 0.000 1.006 31 T CA 0.837 62.993 62.100 0.093 0.000 1.115 31 T CB 0.094 69.015 68.868 0.088 0.000 0.939 31 T HN 0.663 nan 8.240 nan 0.000 0.462 32 C N 0.527 119.885 119.300 0.098 0.000 3.119 32 C HA 0.792 5.252 4.460 0.000 0.000 0.359 32 C C 2.053 177.116 174.990 0.121 0.000 1.486 32 C CA -0.492 58.584 59.018 0.097 0.000 1.556 32 C CB 1.055 28.852 27.740 0.096 0.000 2.063 32 C HN 0.284 nan 8.230 nan 0.000 0.454 33 S N -0.712 115.058 115.700 0.115 0.000 2.335 33 S HA -0.074 4.396 4.470 0.000 0.000 0.216 33 S C 0.435 175.121 174.600 0.142 0.000 1.032 33 S CA 1.003 59.265 58.200 0.104 0.000 1.000 33 S CB -1.004 62.241 63.200 0.075 0.000 0.928 33 S HN 1.036 nan 8.310 nan 0.000 0.434 34 Y N 2.128 122.455 120.300 0.045 0.000 2.963 34 Y HA -0.161 4.389 4.550 0.000 0.000 0.398 34 Y C -0.902 175.034 175.900 0.059 0.000 1.012 34 Y CA 0.066 58.195 58.100 0.049 0.000 1.488 34 Y CB -0.133 38.357 38.460 0.051 0.000 0.976 34 Y HN 0.077 nan 8.280 nan 0.000 0.532 35 V N 6.939 126.447 119.914 -0.676 0.000 2.655 35 V HA 0.322 4.442 4.120 0.000 0.000 0.301 35 V C -0.512 175.248 176.094 -0.557 0.000 1.082 35 V CA -0.510 61.533 62.300 -0.429 0.000 0.899 35 V CB 1.773 33.486 31.823 -0.183 0.000 1.014 35 V HN 0.685 nan 8.190 nan 0.000 0.429 36 E N 3.701 123.696 120.200 -0.342 0.000 2.249 36 E HA 0.657 5.007 4.350 0.000 0.000 0.263 36 E C -0.466 176.150 176.600 0.026 0.000 0.950 36 E CA -0.918 55.398 56.400 -0.140 0.000 0.827 36 E CB 2.175 31.873 29.700 -0.002 0.000 1.220 36 E HN 0.760 nan 8.360 nan 0.000 0.411 37 E N 1.084 121.309 120.200 0.042 0.000 2.349 37 E HA 0.429 4.779 4.350 0.000 0.000 0.265 37 E C -0.644 176.054 176.600 0.164 0.000 1.064 37 E CA -0.967 55.476 56.400 0.072 0.000 0.886 37 E CB 1.050 30.773 29.700 0.038 0.000 1.036 37 E HN 0.578 nan 8.360 nan 0.000 0.413 38 A N 2.288 125.220 122.820 0.186 0.000 2.388 38 A HA 0.384 4.704 4.320 0.000 0.000 0.257 38 A C 1.047 178.753 177.584 0.204 0.000 1.095 38 A CA 0.143 52.378 52.037 0.329 0.000 0.791 38 A CB 0.748 19.882 19.000 0.223 0.000 1.029 38 A HN 0.842 nan 8.150 nan 0.000 0.489 39 G N 0.741 109.660 108.800 0.198 0.000 2.424 39 G HA2 0.229 4.189 3.960 0.000 0.000 0.214 39 G HA3 0.229 4.189 3.960 0.000 0.000 0.214 39 G C 0.789 175.746 174.900 0.096 0.000 1.202 39 G CA 1.284 46.447 45.100 0.106 0.000 0.793 39 G HN 1.579 nan 8.290 nan 0.000 0.534 40 S N -0.416 115.355 115.700 0.119 0.000 2.569 40 S HA 0.574 5.044 4.470 0.000 0.000 0.280 40 S C -1.979 172.690 174.600 0.115 0.000 1.111 40 S CA -0.950 57.306 58.200 0.094 0.000 0.887 40 S CB 2.472 65.712 63.200 0.067 0.000 1.095 40 S HN 0.012 nan 8.310 nan 0.000 0.476 41 P HA 0.069 nan 4.420 nan 0.000 0.231 41 P C 0.317 177.669 177.300 0.086 0.000 1.158 41 P CA 0.039 63.181 63.100 0.069 0.000 0.763 41 P CB -0.140 31.587 31.700 0.044 0.000 0.805 42 L N 0.768 122.053 121.223 0.102 0.000 2.500 42 L HA 0.003 4.343 4.340 0.000 0.000 0.272 42 L C 1.395 178.368 176.870 0.171 0.000 1.149 42 L CA 0.401 55.308 54.840 0.113 0.000 0.897 42 L CB 0.341 42.453 42.059 0.089 0.000 1.178 42 L HN -0.263 nan 8.230 nan 0.000 0.473 43 V N 6.109 126.128 119.914 0.175 0.000 2.672 43 V HA 0.059 4.179 4.120 0.000 0.000 0.242 43 V C -0.166 176.096 176.094 0.280 0.000 1.059 43 V CA 0.468 62.906 62.300 0.229 0.000 1.081 43 V CB -0.107 31.811 31.823 0.158 0.000 0.752 43 V HN 0.781 nan 8.190 nan 0.000 0.472 44 Y N 0.293 120.648 120.300 0.092 0.000 2.562 44 Y HA 0.705 5.255 4.550 0.000 0.000 0.345 44 Y C -0.561 175.383 175.900 0.074 0.000 1.045 44 Y CA -1.624 56.522 58.100 0.076 0.000 1.028 44 Y CB 1.439 39.930 38.460 0.051 0.000 1.297 44 Y HN 0.054 nan 8.280 nan 0.000 0.463 45 R N 3.855 123.787 120.500 -0.946 0.000 2.515 45 R HA 0.232 4.572 4.340 0.000 0.000 0.278 45 R C -1.025 174.814 176.300 -0.769 0.000 1.107 45 R CA -0.404 55.294 56.100 -0.671 0.000 0.945 45 R CB 0.985 31.139 30.300 -0.243 0.000 1.219 45 R HN 0.969 nan 8.270 nan 0.000 0.434 46 H N 2.758 121.520 119.070 -0.513 0.000 2.355 46 H HA 0.180 4.736 4.556 0.000 0.000 0.312 46 H C -0.650 174.620 175.328 -0.097 0.000 1.051 46 H CA 1.589 57.505 56.048 -0.220 0.000 1.389 46 H CB 0.506 30.274 29.762 0.009 0.000 1.455 46 H HN 0.798 nan 8.280 nan 0.000 0.575 47 E N -0.248 120.032 120.200 0.133 0.000 6.456 47 E HA -0.176 4.174 4.350 0.000 0.000 0.224 47 E C -0.086 176.562 176.600 0.079 0.000 1.370 47 E CA 0.326 56.769 56.400 0.071 0.000 1.397 47 E CB -0.716 29.009 29.700 0.042 0.000 0.962 47 E HN 0.415 nan 8.360 nan 0.000 0.301 48 L N 4.213 125.430 121.223 -0.010 0.000 2.470 48 L HA 0.312 4.652 4.340 0.000 0.000 0.219 48 L C 0.886 177.753 176.870 -0.005 0.000 1.071 48 L CA 0.389 55.204 54.840 -0.042 0.000 0.850 48 L CB 0.336 42.329 42.059 -0.111 0.000 1.040 48 L HN 0.441 nan 8.230 nan 0.000 0.475 49 I N 0.337 120.908 120.570 0.002 0.000 2.359 49 I HA 0.229 4.399 4.170 0.000 0.000 0.284 49 I C -0.506 175.623 176.117 0.020 0.000 1.018 49 I CA -0.133 61.174 61.300 0.012 0.000 1.173 49 I CB 1.226 39.231 38.000 0.009 0.000 1.326 49 I HN -0.002 nan 8.210 nan 0.000 0.462 50 T N 2.012 116.581 114.554 0.024 0.000 2.912 50 T HA 0.405 4.755 4.350 0.000 0.000 0.288 50 T C 0.587 175.302 174.700 0.026 0.000 1.030 50 T CA -0.876 61.238 62.100 0.024 0.000 1.020 50 T CB 2.118 70.999 68.868 0.022 0.000 1.056 50 T HN 0.343 nan 8.240 nan 0.000 0.480 51 N N 0.433 119.147 118.700 0.023 0.000 2.428 51 N HA 0.065 4.805 4.740 0.000 0.000 0.181 51 N C 0.865 176.373 175.510 -0.003 0.000 1.028 51 N CA -0.044 53.021 53.050 0.025 0.000 0.877 51 N CB -0.219 38.292 38.487 0.041 0.000 1.064 51 N HN 0.684 nan 8.380 nan 0.000 0.434 52 I N 1.643 122.208 120.570 -0.008 0.000 3.148 52 I HA -0.020 4.150 4.170 0.000 0.000 0.317 52 I C 1.098 177.192 176.117 -0.038 0.000 1.237 52 I CA 1.131 62.416 61.300 -0.025 0.000 1.423 52 I CB -0.358 37.631 38.000 -0.019 0.000 1.352 52 I HN 0.526 nan 8.210 nan 0.000 0.526 53 G N 3.985 112.747 108.800 -0.064 0.000 2.192 53 G HA2 -0.203 3.757 3.960 0.000 0.000 0.193 53 G HA3 -0.203 3.757 3.960 0.000 0.000 0.193 53 G C 0.650 175.473 174.900 -0.127 0.000 0.999 53 G CA 0.254 45.304 45.100 -0.084 0.000 0.659 53 G HN 0.641 nan 8.290 nan 0.000 0.503 54 E N 0.140 120.249 120.200 -0.152 0.000 1.994 54 E HA 0.037 4.387 4.350 0.000 0.000 0.197 54 E C 1.041 177.398 176.600 -0.404 0.000 0.982 54 E CA 0.965 57.201 56.400 -0.273 0.000 0.855 54 E CB -0.220 29.304 29.700 -0.293 0.000 0.806 54 E HN 0.170 nan 8.360 nan 0.000 0.495 55 T N 0.427 114.710 114.554 -0.450 0.000 2.738 55 T HA 0.205 4.555 4.350 0.000 0.000 0.277 55 T C -0.967 173.615 174.700 -0.197 0.000 0.981 55 T CA 0.206 62.148 62.100 -0.263 0.000 1.211 55 T CB -0.255 68.526 68.868 -0.146 0.000 0.932 55 T HN 0.328 nan 8.240 nan 0.000 0.522 56 A N 3.913 126.590 122.820 -0.239 0.000 2.485 56 A HA 0.637 4.957 4.320 0.000 0.000 0.285 56 A C 0.719 178.164 177.584 -0.232 0.000 1.045 56 A CA -0.100 51.815 52.037 -0.203 0.000 0.792 56 A CB 0.725 19.610 19.000 -0.192 0.000 1.307 56 A HN 1.595 nan 8.150 nan 0.000 0.406 57 G N 1.002 109.711 108.800 -0.151 0.000 2.248 57 G HA2 -0.002 3.958 3.960 0.000 0.000 0.263 57 G HA3 -0.002 3.958 3.960 0.000 0.000 0.263 57 G C 0.023 174.853 174.900 -0.116 0.000 1.082 57 G CA 0.089 45.108 45.100 -0.135 0.000 0.863 57 G HN 1.616 nan 8.290 nan 0.000 0.495 58 V N 0.365 120.242 119.914 -0.060 0.000 2.405 58 V HA 0.506 4.626 4.120 0.000 0.000 0.264 58 V C 0.571 176.671 176.094 0.010 0.000 1.048 58 V CA -0.329 61.982 62.300 0.018 0.000 0.966 58 V CB 1.385 33.247 31.823 0.066 0.000 1.015 58 V HN 0.332 nan 8.190 nan 0.000 0.477 59 V N 4.430 124.352 119.914 0.014 0.000 2.709 59 V HA 0.240 4.360 4.120 0.000 0.000 0.308 59 V C 0.731 176.838 176.094 0.021 0.000 1.062 59 V CA -0.536 61.767 62.300 0.005 0.000 0.901 59 V CB 2.090 33.905 31.823 -0.014 0.000 1.003 59 V HN 0.783 nan 8.190 nan 0.000 0.425 60 Q N 1.854 121.667 119.800 0.020 0.000 2.449 60 Q HA -0.191 4.149 4.340 0.000 0.000 0.214 60 Q C 0.886 176.902 176.000 0.026 0.000 0.986 60 Q CA 2.116 57.936 55.803 0.028 0.000 0.893 60 Q CB -0.066 28.686 28.738 0.024 0.000 0.940 60 Q HN 0.886 nan 8.270 nan 0.000 0.477 61 D N -1.329 119.081 120.400 0.018 0.000 2.379 61 D HA 0.067 4.707 4.640 0.000 0.000 0.208 61 D C 1.227 177.538 176.300 0.019 0.000 1.065 61 D CA -0.047 53.962 54.000 0.015 0.000 0.848 61 D CB -0.021 40.782 40.800 0.005 0.000 0.949 61 D HN 0.252 nan 8.370 nan 0.000 0.509 62 I N 1.372 121.957 120.570 0.026 0.000 2.229 62 I HA -0.297 3.873 4.170 0.000 0.000 0.250 62 I C 2.191 178.334 176.117 0.044 0.000 1.096 62 I CA 1.486 62.808 61.300 0.036 0.000 1.358 62 I CB -0.078 37.963 38.000 0.067 0.000 1.047 62 I HN 0.146 nan 8.210 nan 0.000 0.422 63 G N -0.090 108.739 108.800 0.049 0.000 2.529 63 G HA2 -0.357 3.603 3.960 0.000 0.000 0.219 63 G HA3 -0.357 3.603 3.960 0.000 0.000 0.219 63 G C 1.416 176.335 174.900 0.032 0.000 1.177 63 G CA 1.095 46.224 45.100 0.048 0.000 0.773 63 G HN 0.576 nan 8.290 nan 0.000 0.573 64 S N 0.099 115.813 115.700 0.023 0.000 2.710 64 S HA 0.156 4.626 4.470 0.000 0.000 0.224 64 S C 0.204 174.808 174.600 0.005 0.000 0.948 64 S CA -0.078 58.130 58.200 0.014 0.000 0.949 64 S CB 0.216 63.423 63.200 0.012 0.000 0.778 64 S HN 0.284 nan 8.310 nan 0.000 0.498 65 D N 2.797 123.199 120.400 0.004 0.000 2.316 65 D HA 0.284 4.925 4.640 0.000 0.000 0.245 65 D C -1.994 174.299 176.300 -0.011 0.000 1.171 65 D CA -2.112 51.884 54.000 -0.008 0.000 0.856 65 D CB 1.691 42.483 40.800 -0.014 0.000 1.090 65 D HN 0.073 nan 8.370 nan 0.000 0.476 66 P HA 0.059 nan 4.420 nan 0.000 0.257 66 P C 1.080 178.365 177.300 -0.025 0.000 1.241 66 P CA 0.372 63.464 63.100 -0.014 0.000 0.816 66 P CB 0.286 31.980 31.700 -0.009 0.000 1.150 67 T N -2.772 111.763 114.554 -0.032 0.000 2.985 67 T HA 0.049 4.399 4.350 0.000 0.000 0.266 67 T C 0.817 175.476 174.700 -0.069 0.000 1.076 67 T CA 0.377 62.451 62.100 -0.044 0.000 1.135 67 T CB -0.805 68.038 68.868 -0.042 0.000 0.890 67 T HN -0.026 nan 8.240 nan 0.000 0.480 68 L N 3.387 124.565 121.223 -0.075 0.000 2.380 68 L HA 0.369 4.709 4.340 0.000 0.000 0.273 68 L C -1.766 174.991 176.870 -0.189 0.000 1.138 68 L CA -2.299 52.463 54.840 -0.130 0.000 0.832 68 L CB 0.421 42.435 42.059 -0.074 0.000 1.124 68 L HN 0.112 nan 8.230 nan 0.000 0.454 69 P HA 0.254 nan 4.420 nan 0.000 0.275 69 P C -1.266 175.874 177.300 -0.267 0.000 1.266 69 P CA -0.493 62.393 63.100 -0.358 0.000 0.793 69 P CB 0.694 32.022 31.700 -0.620 0.000 1.074 70 R N -0.307 120.209 120.500 0.027 0.000 2.621 70 R HA 0.510 4.851 4.340 0.000 0.000 0.284 70 R C -0.003 176.533 176.300 0.393 0.000 0.998 70 R CA -0.720 55.516 56.100 0.227 0.000 0.895 70 R CB 1.771 32.156 30.300 0.141 0.000 1.195 70 R HN 0.606 nan 8.270 nan 0.000 0.450 71 S N -0.124 115.873 115.700 0.495 0.000 2.738 71 S HA 0.174 4.644 4.470 0.000 0.000 0.284 71 S C 0.314 175.022 174.600 0.181 0.000 1.146 71 S CA -0.639 57.760 58.200 0.332 0.000 0.997 71 S CB 1.174 64.552 63.200 0.297 0.000 1.081 71 S HN 0.720 nan 8.310 nan 0.000 0.553 72 D N -0.425 120.036 120.400 0.101 0.000 2.722 72 D HA 0.171 4.811 4.640 0.000 0.000 0.239 72 D C -0.073 176.231 176.300 0.006 0.000 1.249 72 D CA -0.398 53.634 54.000 0.054 0.000 0.830 72 D CB -0.324 40.501 40.800 0.042 0.000 1.025 72 D HN 0.357 nan 8.370 nan 0.000 0.486 73 R N 0.579 121.070 120.500 -0.015 0.000 2.407 73 R HA 0.255 4.595 4.340 0.000 0.000 0.303 73 R C 0.173 176.422 176.300 -0.086 0.000 0.981 73 R CA -0.709 55.334 56.100 -0.094 0.000 0.905 73 R CB 1.767 31.920 30.300 -0.245 0.000 1.099 73 R HN 0.198 nan 8.270 nan 0.000 0.459 74 E N 1.529 121.656 120.200 -0.123 0.000 2.465 74 E HA -0.091 4.259 4.350 0.000 0.000 0.260 74 E C -0.273 176.087 176.600 -0.399 0.000 0.980 74 E CA 0.293 56.596 56.400 -0.162 0.000 0.927 74 E CB 0.714 30.346 29.700 -0.113 0.000 0.934 74 E HN 0.474 nan 8.360 nan 0.000 0.459 75 C N 7.319 126.356 119.300 -0.437 0.000 2.576 75 C HA 0.218 4.678 4.460 0.000 0.000 0.401 75 C C -1.089 173.479 174.990 -0.702 0.000 1.314 75 C CA -1.860 56.667 59.018 -0.818 0.000 1.855 75 C CB -0.026 27.498 27.740 -0.360 0.000 2.537 75 C HN 0.603 nan 8.230 nan 0.000 0.578 76 P HA -0.186 nan 4.420 nan 0.000 0.218 76 P C 1.192 178.132 177.300 -0.599 0.000 1.147 76 P CA 1.694 64.491 63.100 -0.504 0.000 0.827 76 P CB 0.029 31.553 31.700 -0.293 0.000 0.778 77 K N -1.800 118.231 120.400 -0.616 0.000 2.362 77 K HA 0.093 4.413 4.320 0.000 0.000 0.203 77 K C 1.823 178.176 176.600 -0.411 0.000 1.198 77 K CA 0.441 56.412 56.287 -0.527 0.000 0.908 77 K CB -0.166 31.912 32.500 -0.703 0.000 1.236 77 K HN 0.062 nan 8.250 nan 0.000 0.487 78 c N 0.512 118.911 118.600 -0.336 0.000 2.492 78 c HA 0.144 4.714 4.570 0.000 0.000 0.279 78 c C 0.645 174.680 174.090 -0.091 0.000 1.335 78 c CA 0.244 56.482 56.329 -0.152 0.000 1.734 78 c CB -0.721 41.746 42.510 -0.072 0.000 2.027 78 c HN 0.629 nan 8.230 nan 0.000 0.496 79 H N -0.567 118.437 119.070 -0.110 0.000 3.109 79 H HA -0.155 4.401 4.556 0.000 0.000 0.245 79 H C 0.599 175.887 175.328 -0.067 0.000 1.187 79 H CA 0.995 56.983 56.048 -0.100 0.000 1.136 79 H CB -1.798 27.915 29.762 -0.081 0.000 1.243 79 H HN 0.527 nan 8.280 nan 0.000 0.328 80 S N 0.132 115.833 115.700 0.002 0.000 2.584 80 S HA 0.343 4.813 4.470 0.000 0.000 0.273 80 S C 1.237 175.849 174.600 0.021 0.000 1.311 80 S CA -0.562 57.654 58.200 0.026 0.000 1.034 80 S CB 0.864 64.088 63.200 0.039 0.000 0.939 80 S HN 0.382 nan 8.310 nan 0.000 0.513 81 R N 2.121 122.644 120.500 0.039 0.000 2.586 81 R HA 0.219 4.559 4.340 0.000 0.000 0.306 81 R C -0.577 175.773 176.300 0.083 0.000 1.079 81 R CA -0.194 55.935 56.100 0.048 0.000 1.083 81 R CB 0.171 30.492 30.300 0.036 0.000 1.306 81 R HN 0.546 nan 8.270 nan 0.000 0.567 82 E N 2.459 122.718 120.200 0.098 0.000 2.151 82 E HA 0.274 4.625 4.350 0.000 0.000 0.275 82 E C -0.225 176.476 176.600 0.169 0.000 0.936 82 E CA -0.341 56.130 56.400 0.118 0.000 0.777 82 E CB 1.582 31.338 29.700 0.093 0.000 1.108 82 E HN 0.332 nan 8.360 nan 0.000 0.401 83 N N -0.228 118.591 118.700 0.197 0.000 3.227 83 N HA 0.484 5.224 4.740 0.000 0.000 0.241 83 N C -1.500 174.155 175.510 0.240 0.000 1.480 83 N CA -0.709 52.491 53.050 0.250 0.000 0.886 83 N CB 1.707 40.413 38.487 0.366 0.000 1.406 83 N HN 0.220 nan 8.380 nan 0.000 0.514 84 V N 0.337 120.382 119.914 0.219 0.000 3.087 84 V HA 0.848 4.968 4.120 0.000 0.000 0.306 84 V C -1.810 174.322 176.094 0.063 0.000 1.187 84 V CA -0.580 61.792 62.300 0.121 0.000 0.999 84 V CB 1.999 33.868 31.823 0.077 0.000 1.049 84 V HN 0.809 nan 8.190 nan 0.000 0.431 85 F N 3.614 123.439 119.950 -0.209 0.000 2.745 85 F HA 0.989 5.516 4.527 0.000 0.000 0.316 85 F C -1.559 174.027 175.800 -0.356 0.000 1.155 85 F CA -1.361 56.261 58.000 -0.629 0.000 0.937 85 F CB 1.722 40.118 39.000 -1.007 0.000 1.361 85 F HN 0.608 nan 8.300 nan 0.000 0.472 86 F N -1.577 118.396 119.950 0.037 0.000 2.799 86 F HA 0.541 5.068 4.527 0.000 0.000 0.316 86 F C -1.417 174.456 175.800 0.122 0.000 1.155 86 F CA -1.349 56.652 58.000 0.003 0.000 0.916 86 F CB 0.864 39.823 39.000 -0.067 0.000 1.294 86 F HN 0.766 nan 8.300 nan 0.000 0.447 87 Q N 0.253 120.297 119.800 0.406 0.000 2.249 87 Q HA 0.427 4.768 4.340 0.000 0.000 0.226 87 Q C -0.069 176.177 176.000 0.410 0.000 0.983 87 Q CA -0.985 55.026 55.803 0.347 0.000 0.930 87 Q CB 1.480 30.331 28.738 0.187 0.000 1.193 87 Q HN 0.803 nan 8.270 nan 0.000 0.508 88 S N 1.002 116.950 115.700 0.413 0.000 3.074 88 S HA -0.124 4.346 4.470 0.000 0.000 0.359 88 S C 0.839 175.476 174.600 0.061 0.000 1.207 88 S CA 0.146 58.498 58.200 0.253 0.000 1.061 88 S CB 0.203 63.554 63.200 0.250 0.000 0.769 88 S HN 0.478 nan 8.310 nan 0.000 0.512 89 Q N 3.003 122.756 119.800 -0.079 0.000 2.432 89 Q HA 0.021 4.361 4.340 0.000 0.000 0.205 89 Q C 0.502 176.441 176.000 -0.101 0.000 0.945 89 Q CA 0.402 56.118 55.803 -0.146 0.000 0.924 89 Q CB 0.042 28.606 28.738 -0.290 0.000 1.016 89 Q HN 0.750 nan 8.270 nan 0.000 0.503 90 Q N 1.921 121.678 119.800 -0.071 0.000 2.546 90 Q HA -0.007 4.333 4.340 0.000 0.000 0.237 90 Q C -0.411 175.581 176.000 -0.014 0.000 1.333 90 Q CA 0.089 55.870 55.803 -0.037 0.000 0.877 90 Q CB 0.129 28.857 28.738 -0.017 0.000 1.629 90 Q HN 0.005 nan 8.270 nan 0.000 0.549 91 R N 3.316 123.802 120.500 -0.024 0.000 2.605 91 R HA 0.071 4.411 4.340 0.000 0.000 0.271 91 R C 0.248 176.547 176.300 -0.003 0.000 1.418 91 R CA 0.308 56.401 56.100 -0.012 0.000 1.102 91 R CB -0.266 30.019 30.300 -0.024 0.000 1.131 91 R HN 0.485 nan 8.270 nan 0.000 0.554 92 R N 0.842 121.346 120.500 0.007 0.000 2.947 92 R HA 0.279 4.619 4.340 0.000 0.000 0.253 92 R C 0.142 176.451 176.300 0.016 0.000 1.208 92 R CA -0.759 55.348 56.100 0.011 0.000 1.012 92 R CB 1.204 31.512 30.300 0.014 0.000 1.267 92 R HN 0.143 nan 8.270 nan 0.000 0.473 93 K N -0.341 120.068 120.400 0.015 0.000 2.314 93 K HA 0.034 4.354 4.320 0.000 0.000 0.198 93 K C -0.127 176.483 176.600 0.017 0.000 1.045 93 K CA 1.102 57.398 56.287 0.015 0.000 0.988 93 K CB 0.354 32.861 32.500 0.012 0.000 0.783 93 K HN 0.521 nan 8.250 nan 0.000 0.484 94 D N 0.651 121.063 120.400 0.020 0.000 2.772 94 D HA 0.026 4.666 4.640 0.000 0.000 0.272 94 D C -0.735 175.581 176.300 0.027 0.000 1.314 94 D CA -0.195 53.817 54.000 0.020 0.000 0.835 94 D CB 0.481 41.291 40.800 0.017 0.000 1.080 94 D HN -0.200 nan 8.370 nan 0.000 0.482 95 T N 0.906 115.480 114.554 0.034 0.000 2.743 95 T HA 0.255 4.605 4.350 0.000 0.000 0.292 95 T C 0.575 175.305 174.700 0.051 0.000 0.972 95 T CA -0.694 61.434 62.100 0.048 0.000 0.967 95 T CB 1.232 70.136 68.868 0.060 0.000 0.926 95 T HN 0.238 nan 8.240 nan 0.000 0.459 96 S N 3.854 119.583 115.700 0.048 0.000 3.074 96 S HA -0.131 4.339 4.470 0.000 0.000 0.359 96 S C 0.821 175.444 174.600 0.039 0.000 1.207 96 S CA -0.391 57.830 58.200 0.034 0.000 1.061 96 S CB -0.348 62.868 63.200 0.027 0.000 0.769 96 S HN 0.796 nan 8.310 nan 0.000 0.512 97 M N 4.060 123.673 119.600 0.022 0.000 2.979 97 M HA 0.085 4.565 4.480 0.000 0.000 0.192 97 M C -0.426 175.869 176.300 -0.009 0.000 1.179 97 M CA 0.050 55.363 55.300 0.023 0.000 1.165 97 M CB -0.700 31.909 32.600 0.014 0.000 1.756 97 M HN 0.645 nan 8.290 nan 0.000 0.447 98 V N 1.223 121.115 119.914 -0.038 0.000 2.775 98 V HA 0.179 4.299 4.120 0.000 0.000 0.299 98 V C 0.346 176.271 176.094 -0.281 0.000 1.062 98 V CA -0.450 61.737 62.300 -0.188 0.000 1.063 98 V CB 1.362 33.010 31.823 -0.293 0.000 0.994 98 V HN 0.315 nan 8.190 nan 0.000 0.483 99 L N 4.145 125.128 121.223 -0.400 0.000 2.325 99 L HA 0.565 4.905 4.340 0.000 0.000 0.279 99 L C -0.946 175.440 176.870 -0.806 0.000 1.054 99 L CA -0.190 54.337 54.840 -0.521 0.000 0.804 99 L CB 1.199 42.852 42.059 -0.676 0.000 1.200 99 L HN 0.456 nan 8.230 nan 0.000 0.436 100 F N 1.547 121.092 119.950 -0.675 0.000 2.520 100 F HA 0.546 5.073 4.527 0.000 0.000 0.322 100 F C -0.392 174.762 175.800 -1.076 0.000 1.103 100 F CA -0.469 57.144 58.000 -0.645 0.000 0.926 100 F CB 1.622 40.359 39.000 -0.437 0.000 1.154 100 F HN 0.093 nan 8.300 nan 0.000 0.453 101 F N 1.760 121.293 119.950 -0.695 0.000 2.495 101 F HA 0.645 5.172 4.527 0.000 0.000 0.327 101 F C -0.463 174.998 175.800 -0.565 0.000 1.103 101 F CA -1.299 56.208 58.000 -0.821 0.000 0.949 101 F CB 1.736 39.796 39.000 -1.567 0.000 1.142 101 F HN -0.005 nan 8.300 nan 0.000 0.457 102 V N 2.682 122.537 119.914 -0.099 0.000 2.328 102 V HA 0.167 4.287 4.120 0.000 0.000 0.278 102 V C 0.078 176.276 176.094 0.174 0.000 1.021 102 V CA -1.084 61.253 62.300 0.062 0.000 0.838 102 V CB 1.107 32.996 31.823 0.110 0.000 0.999 102 V HN 1.004 nan 8.190 nan 0.000 0.447 103 C N 6.278 125.755 119.300 0.295 0.000 2.642 103 C HA 0.234 4.694 4.460 0.000 0.000 0.420 103 C C 1.572 176.683 174.990 0.203 0.000 1.349 103 C CA -0.208 59.008 59.018 0.329 0.000 1.821 103 C CB -0.701 27.250 27.740 0.350 0.000 2.637 103 C HN 0.922 nan 8.230 nan 0.000 0.605 104 L N 4.922 126.244 121.223 0.166 0.000 2.627 104 L HA 0.091 4.431 4.340 0.000 0.000 0.232 104 L C 1.787 178.715 176.870 0.097 0.000 1.150 104 L CA 0.333 55.245 54.840 0.120 0.000 0.917 104 L CB -0.330 41.792 42.059 0.105 0.000 1.104 104 L HN 0.912 nan 8.230 nan 0.000 0.445 105 S N -1.424 114.336 115.700 0.101 0.000 2.931 105 S HA -0.034 4.436 4.470 0.000 0.000 0.251 105 S C 1.571 176.215 174.600 0.073 0.000 1.078 105 S CA 0.091 58.336 58.200 0.074 0.000 0.835 105 S CB 0.294 63.529 63.200 0.059 0.000 0.798 105 S HN 0.576 nan 8.310 nan 0.000 0.495 106 c N 1.822 120.478 118.600 0.093 0.000 2.626 106 c HA 0.439 5.009 4.570 0.000 0.000 0.266 106 c C 1.329 175.496 174.090 0.129 0.000 1.317 106 c CA -0.641 55.743 56.329 0.092 0.000 1.716 106 c CB -1.347 41.204 42.510 0.069 0.000 1.819 106 c HN 0.406 nan 8.230 nan 0.000 0.578 107 S N 0.821 116.604 115.700 0.137 0.000 3.462 107 S HA -0.265 4.205 4.470 0.000 0.000 0.370 107 S C 0.120 174.832 174.600 0.188 0.000 1.028 107 S CA 0.983 59.269 58.200 0.144 0.000 1.119 107 S CB -1.673 61.587 63.200 0.100 0.000 0.906 107 S HN 0.976 nan 8.310 nan 0.000 0.471 108 H N 0.005 119.156 119.070 0.136 0.000 2.580 108 H HA 0.559 5.115 4.556 0.000 0.000 0.322 108 H C -0.127 175.357 175.328 0.261 0.000 1.082 108 H CA -0.283 55.862 56.048 0.162 0.000 1.383 108 H CB 0.344 30.179 29.762 0.122 0.000 1.450 108 H HN 0.242 nan 8.280 nan 0.000 0.505 109 I N 7.749 128.147 120.570 -0.286 0.000 2.315 109 I HA 0.196 4.366 4.170 0.000 0.000 0.291 109 I C -0.626 175.340 176.117 -0.251 0.000 1.006 109 I CA -0.135 61.063 61.300 -0.170 0.000 1.265 109 I CB 0.031 38.020 38.000 -0.019 0.000 1.387 109 I HN 0.518 nan 8.210 nan 0.000 0.475 110 F N 2.456 122.305 119.950 -0.168 0.000 2.650 110 F HA 0.891 5.418 4.527 0.000 0.000 0.320 110 F C -0.461 175.425 175.800 0.143 0.000 1.091 110 F CA -0.728 57.237 58.000 -0.058 0.000 0.962 110 F CB 1.566 40.526 39.000 -0.068 0.000 1.363 110 F HN 0.158 nan 8.300 nan 0.000 0.482 111 T N 0.007 114.675 114.554 0.191 0.000 2.906 111 T HA 0.301 4.651 4.350 0.000 0.000 0.295 111 T C 0.438 175.180 174.700 0.070 0.000 1.061 111 T CA -0.126 61.960 62.100 -0.023 0.000 1.000 111 T CB 1.747 70.519 68.868 -0.160 0.000 1.103 111 T HN 0.845 nan 8.240 nan 0.000 0.486 112 S N 0.420 116.111 115.700 -0.016 0.000 2.527 112 S HA 0.022 4.492 4.470 0.000 0.000 0.222 112 S C 0.550 175.121 174.600 -0.047 0.000 0.985 112 S CA -0.003 58.213 58.200 0.027 0.000 0.921 112 S CB -0.172 63.009 63.200 -0.031 0.000 0.772 112 S HN 0.682 nan 8.310 nan 0.000 0.529 113 D N 1.762 122.101 120.400 -0.102 0.000 2.382 113 D HA 0.167 4.807 4.640 0.000 0.000 0.259 113 D C 0.822 177.098 176.300 -0.039 0.000 1.224 113 D CA 0.238 54.185 54.000 -0.088 0.000 0.894 113 D CB 0.990 41.713 40.800 -0.129 0.000 1.127 113 D HN 0.367 nan 8.370 nan 0.000 0.487 114 Q N 3.070 122.852 119.800 -0.030 0.000 2.084 114 Q HA -0.017 4.323 4.340 0.000 0.000 0.194 114 Q C 1.769 177.763 176.000 -0.011 0.000 0.969 114 Q CA 0.600 56.394 55.803 -0.016 0.000 0.829 114 Q CB 0.189 28.918 28.738 -0.015 0.000 0.904 114 Q HN 0.418 nan 8.270 nan 0.000 0.464 115 K N 1.054 121.447 120.400 -0.012 0.000 1.971 115 K HA -0.124 4.196 4.320 0.000 0.000 0.221 115 K C 0.381 176.981 176.600 -0.000 0.000 1.050 115 K CA 1.408 57.692 56.287 -0.005 0.000 0.967 115 K CB -0.236 32.261 32.500 -0.004 0.000 0.733 115 K HN 0.298 nan 8.250 nan 0.000 0.445 116 N N 2.238 120.938 118.700 0.000 0.000 2.525 116 N HA 0.009 4.749 4.740 0.000 0.000 0.271 116 N C -0.403 175.115 175.510 0.013 0.000 1.194 116 N CA -0.046 53.009 53.050 0.009 0.000 0.964 116 N CB 0.896 39.392 38.487 0.015 0.000 1.126 116 N HN 0.181 nan 8.380 nan 0.000 0.452 117 K N 0.612 121.025 120.400 0.022 0.000 2.520 117 K HA 0.564 4.884 4.320 0.000 0.000 0.256 117 K C -0.138 176.489 176.600 0.044 0.000 1.033 117 K CA -0.704 55.601 56.287 0.030 0.000 1.007 117 K CB 0.969 33.486 32.500 0.028 0.000 1.330 117 K HN 0.379 nan 8.250 nan 0.000 0.507 118 R N -1.542 118.990 120.500 0.055 0.000 2.795 118 R HA 0.407 4.747 4.340 0.000 0.000 0.268 118 R C -0.554 175.789 176.300 0.073 0.000 1.041 118 R CA -0.631 55.513 56.100 0.074 0.000 0.927 118 R CB 1.537 31.893 30.300 0.092 0.000 1.235 118 R HN 0.982 nan 8.270 nan 0.000 0.463 119 T N -1.229 113.373 114.554 0.080 0.000 3.555 119 T HA 0.143 4.493 4.350 0.000 0.000 0.290 119 T C -0.567 174.178 174.700 0.075 0.000 0.893 119 T CA -0.184 61.960 62.100 0.074 0.000 1.029 119 T CB 0.661 69.563 68.868 0.056 0.000 1.188 119 T HN 0.315 nan 8.240 nan 0.000 0.526 120 Q N 0.000 119.843 119.800 0.071 0.000 2.315 120 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 120 Q CA 0.000 55.840 55.803 0.061 0.000 1.022 120 Q CB 0.000 28.768 28.738 0.050 0.000 1.108 120 Q HN 0.000 nan 8.270 nan 0.000 0.481