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 1bqh_1_I DATA FIRST_RESID 4 DATA SEQUENCE APELRIFPKK MDAELGQKVD LVcEVLGSVS QGCSWLFQNS SSKLPQPTFV DATA SEQUENCE VYMASSHNKI TWDEKLNSSK LFSAMRDTNN KYVLTLNKFS KENEGYYFcS DATA SEQUENCE VISNSVMYFS SVVPVLQKVS SA 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.473 177.584 -0.185 0.000 1.274 4 A CA 0.000 51.981 52.037 -0.093 0.000 0.836 4 A CB 0.000 18.971 19.000 -0.049 0.000 0.831 5 P HA 0.511 nan 4.420 nan 0.000 0.271 5 P C -0.812 176.254 177.300 -0.391 0.000 1.233 5 P CA 0.283 63.128 63.100 -0.426 0.000 0.789 5 P CB 0.651 31.964 31.700 -0.645 0.000 0.951 6 E N -0.071 119.982 120.200 -0.245 0.000 2.363 6 E HA 0.362 4.712 4.350 0.000 0.000 0.281 6 E C -1.195 175.361 176.600 -0.073 0.000 0.953 6 E CA -0.601 55.725 56.400 -0.123 0.000 0.778 6 E CB 1.631 31.296 29.700 -0.058 0.000 1.220 6 E HN 0.311 nan 8.360 nan 0.000 0.431 7 L N 3.442 124.652 121.223 -0.021 0.000 2.324 7 L HA 0.514 4.854 4.340 0.000 0.000 0.274 7 L C 0.070 176.967 176.870 0.045 0.000 1.012 7 L CA -0.608 54.227 54.840 -0.007 0.000 0.859 7 L CB 0.877 42.918 42.059 -0.029 0.000 1.224 7 L HN 0.236 nan 8.230 nan 0.000 0.429 8 R N 3.144 123.678 120.500 0.056 0.000 2.531 8 R HA 0.637 4.977 4.340 0.000 0.000 0.273 8 R C -0.726 175.658 176.300 0.140 0.000 1.070 8 R CA -0.569 55.590 56.100 0.098 0.000 1.112 8 R CB 2.089 32.444 30.300 0.092 0.000 1.049 8 R HN 0.496 nan 8.270 nan 0.000 0.508 9 I N 2.162 122.848 120.570 0.193 0.000 2.569 9 I HA 0.399 4.569 4.170 0.000 0.000 0.290 9 I C -1.673 174.637 176.117 0.322 0.000 1.088 9 I CA -0.846 60.616 61.300 0.271 0.000 1.047 9 I CB 1.400 39.566 38.000 0.277 0.000 1.237 9 I HN 0.550 nan 8.210 nan 0.000 0.421 10 F N 9.471 129.533 119.950 0.187 0.000 2.556 10 F HA 0.771 5.298 4.527 0.000 0.000 0.314 10 F C -2.673 173.199 175.800 0.121 0.000 1.106 10 F CA -2.147 55.931 58.000 0.129 0.000 0.911 10 F CB 1.892 40.948 39.000 0.093 0.000 1.190 10 F HN 0.214 nan 8.300 nan 0.000 0.448 11 P HA 0.285 nan 4.420 nan 0.000 0.277 11 P C -0.371 176.759 177.300 -0.284 0.000 1.276 11 P CA -0.158 62.282 63.100 -1.099 0.000 0.788 11 P CB 0.926 31.959 31.700 -1.112 0.000 1.114 12 K N -0.545 119.746 120.400 -0.182 0.000 2.167 12 K HA -0.016 4.304 4.320 0.000 0.000 0.203 12 K C 0.568 177.161 176.600 -0.012 0.000 1.052 12 K CA 1.250 57.526 56.287 -0.018 0.000 0.956 12 K CB -0.100 32.410 32.500 0.017 0.000 0.735 12 K HN 0.489 nan 8.250 nan 0.000 0.451 13 K N -0.935 119.419 120.400 -0.077 0.000 2.587 13 K HA 0.371 4.691 4.320 0.000 0.000 0.276 13 K C -1.393 175.133 176.600 -0.124 0.000 0.956 13 K CA -0.893 55.365 56.287 -0.048 0.000 0.857 13 K CB 1.267 33.763 32.500 -0.007 0.000 1.431 13 K HN -0.257 nan 8.250 nan 0.000 0.420 14 M N 2.444 121.965 119.600 -0.132 0.000 2.221 14 M HA 0.236 4.716 4.480 0.000 0.000 0.259 14 M C -2.089 174.069 176.300 -0.236 0.000 1.001 14 M CA -0.428 54.747 55.300 -0.208 0.000 1.009 14 M CB 1.488 33.918 32.600 -0.283 0.000 1.939 14 M HN 0.771 nan 8.290 nan 0.000 0.477 15 D N 2.987 123.268 120.400 -0.199 0.000 2.428 15 D HA 0.606 5.246 4.640 0.000 0.000 0.221 15 D C 0.026 176.166 176.300 -0.268 0.000 1.123 15 D CA 0.156 54.044 54.000 -0.187 0.000 0.869 15 D CB 1.110 41.852 40.800 -0.097 0.000 1.032 15 D HN 0.629 nan 8.370 nan 0.000 0.506 16 A N 2.513 125.040 122.820 -0.489 0.000 2.420 16 A HA 0.769 5.089 4.320 0.000 0.000 0.291 16 A C -0.212 177.207 177.584 -0.275 0.000 1.228 16 A CA -0.429 51.271 52.037 -0.562 0.000 0.933 16 A CB 0.982 19.323 19.000 -1.099 0.000 1.428 16 A HN 0.391 nan 8.150 nan 0.000 0.493 17 E N -1.059 119.080 120.200 -0.102 0.000 2.314 17 E HA 0.498 4.848 4.350 0.000 0.000 0.272 17 E C -1.173 175.591 176.600 0.272 0.000 0.884 17 E CA -0.758 55.723 56.400 0.135 0.000 0.753 17 E CB 1.377 31.096 29.700 0.033 0.000 1.213 17 E HN 0.586 nan 8.360 nan 0.000 0.432 18 L N 3.502 124.873 121.223 0.246 0.000 2.742 18 L HA 0.090 4.430 4.340 0.000 0.000 0.297 18 L C 1.394 178.304 176.870 0.067 0.000 1.238 18 L CA 2.626 57.528 54.840 0.103 0.000 0.895 18 L CB -0.052 42.008 42.059 0.002 0.000 1.166 18 L HN 0.830 nan 8.230 nan 0.000 0.494 19 G N 1.915 110.737 108.800 0.037 0.000 2.234 19 G HA2 -0.338 3.622 3.960 0.000 0.000 0.260 19 G HA3 -0.338 3.622 3.960 0.000 0.000 0.260 19 G C 0.240 175.146 174.900 0.011 0.000 0.987 19 G CA 0.525 45.629 45.100 0.006 0.000 0.625 19 G HN 1.054 nan 8.290 nan 0.000 0.532 20 Q N 0.497 120.322 119.800 0.041 0.000 2.340 20 Q HA 0.584 4.924 4.340 0.000 0.000 0.249 20 Q C 0.080 176.058 176.000 -0.036 0.000 0.957 20 Q CA -0.301 55.495 55.803 -0.012 0.000 0.882 20 Q CB 0.965 29.677 28.738 -0.044 0.000 1.235 20 Q HN 0.312 nan 8.270 nan 0.000 0.439 21 K N 2.559 122.919 120.400 -0.068 0.000 2.262 21 K HA 0.294 4.614 4.320 0.000 0.000 0.282 21 K C -1.399 175.124 176.600 -0.128 0.000 1.066 21 K CA -0.540 55.692 56.287 -0.092 0.000 0.901 21 K CB 0.914 33.370 32.500 -0.074 0.000 1.089 21 K HN 0.580 nan 8.250 nan 0.000 0.476 22 V N 3.879 123.688 119.914 -0.175 0.000 2.435 22 V HA 0.180 4.300 4.120 0.000 0.000 0.290 22 V C -0.643 175.332 176.094 -0.199 0.000 1.030 22 V CA -0.781 61.385 62.300 -0.223 0.000 0.881 22 V CB 1.622 33.244 31.823 -0.335 0.000 0.983 22 V HN 0.771 nan 8.190 nan 0.000 0.445 23 D N 3.936 124.247 120.400 -0.147 0.000 2.349 23 D HA 0.567 5.207 4.640 0.000 0.000 0.232 23 D C -0.727 175.521 176.300 -0.086 0.000 1.071 23 D CA -0.077 53.866 54.000 -0.095 0.000 0.832 23 D CB 1.338 42.133 40.800 -0.009 0.000 1.086 23 D HN 0.376 nan 8.370 nan 0.000 0.504 24 L N 3.337 124.468 121.223 -0.153 0.000 2.294 24 L HA 0.492 4.832 4.340 0.000 0.000 0.283 24 L C -0.595 176.335 176.870 0.099 0.000 1.015 24 L CA -0.911 53.866 54.840 -0.105 0.000 0.831 24 L CB 1.460 43.298 42.059 -0.368 0.000 1.217 24 L HN 0.072 nan 8.230 nan 0.000 0.420 25 V N 1.990 122.124 119.914 0.366 0.000 2.612 25 V HA 0.367 4.487 4.120 0.000 0.000 0.301 25 V C -0.276 176.190 176.094 0.619 0.000 1.046 25 V CA -0.590 61.998 62.300 0.481 0.000 0.946 25 V CB 2.028 34.061 31.823 0.350 0.000 1.003 25 V HN 0.875 nan 8.190 nan 0.000 0.459 26 c N 4.220 123.147 118.600 0.546 0.000 2.381 26 c HA 0.539 5.109 4.570 0.000 0.000 0.328 26 c C -0.346 173.870 174.090 0.210 0.000 1.190 26 c CA -0.528 55.958 56.329 0.262 0.000 1.369 26 c CB 0.267 42.706 42.510 -0.120 0.000 2.029 26 c HN 1.033 nan 8.230 nan 0.000 0.448 27 E N 4.322 124.606 120.200 0.140 0.000 2.134 27 E HA 0.498 4.848 4.350 0.000 0.000 0.278 27 E C -0.944 175.694 176.600 0.063 0.000 0.959 27 E CA -0.333 56.132 56.400 0.109 0.000 0.783 27 E CB 1.442 31.188 29.700 0.078 0.000 1.095 27 E HN 0.670 nan 8.360 nan 0.000 0.399 28 V N 6.288 126.250 119.914 0.079 0.000 2.389 28 V HA 0.182 4.302 4.120 0.000 0.000 0.264 28 V C -0.025 176.068 176.094 -0.003 0.000 1.049 28 V CA -0.430 61.881 62.300 0.019 0.000 0.932 28 V CB 0.299 32.148 31.823 0.044 0.000 1.011 28 V HN 0.580 nan 8.190 nan 0.000 0.475 29 L N 4.587 125.788 121.223 -0.037 0.000 2.334 29 L HA 0.945 5.285 4.340 0.000 0.000 0.275 29 L C 0.807 177.629 176.870 -0.080 0.000 1.036 29 L CA 1.069 55.883 54.840 -0.043 0.000 0.807 29 L CB 1.312 43.349 42.059 -0.036 0.000 1.231 29 L HN 0.941 nan 8.230 nan 0.000 0.438 30 G N 1.221 109.983 108.800 -0.064 0.000 2.698 30 G HA2 -0.123 3.837 3.960 0.000 0.000 0.225 30 G HA3 -0.123 3.837 3.960 0.000 0.000 0.225 30 G C -0.434 174.425 174.900 -0.069 0.000 1.345 30 G CA -0.377 44.676 45.100 -0.078 0.000 0.871 30 G HN 0.993 nan 8.290 nan 0.000 0.540 31 S N -1.155 114.504 115.700 -0.069 0.000 2.465 31 S HA 0.650 5.120 4.470 0.000 0.000 0.279 31 S C -0.246 174.317 174.600 -0.061 0.000 1.201 31 S CA -0.006 58.166 58.200 -0.048 0.000 1.053 31 S CB 1.659 64.839 63.200 -0.032 0.000 0.953 31 S HN 1.784 nan 8.310 nan 0.000 0.488 32 V N 3.871 123.761 119.914 -0.040 0.000 2.509 32 V HA 0.313 4.433 4.120 0.000 0.000 0.289 32 V C 0.901 176.993 176.094 -0.003 0.000 1.026 32 V CA -0.624 61.653 62.300 -0.038 0.000 0.872 32 V CB 0.987 32.771 31.823 -0.065 0.000 1.017 32 V HN 0.960 nan 8.190 nan 0.000 0.436 33 S N 2.922 118.627 115.700 0.008 0.000 2.357 33 S HA -0.032 4.438 4.470 0.000 0.000 0.221 33 S C 1.286 175.914 174.600 0.045 0.000 1.031 33 S CA 1.056 59.272 58.200 0.027 0.000 0.982 33 S CB 0.103 63.318 63.200 0.026 0.000 0.853 33 S HN 0.768 nan 8.310 nan 0.000 0.458 34 Q N 0.490 120.315 119.800 0.043 0.000 2.841 34 Q HA 0.294 4.634 4.340 0.000 0.000 0.198 34 Q C 0.824 176.868 176.000 0.075 0.000 1.135 34 Q CA 0.358 56.208 55.803 0.078 0.000 1.167 34 Q CB -0.525 28.247 28.738 0.057 0.000 1.288 34 Q HN 0.439 nan 8.270 nan 0.000 0.670 35 G N -0.985 107.916 108.800 0.167 0.000 2.583 35 G HA2 0.358 4.318 3.960 0.000 0.000 0.280 35 G HA3 0.358 4.318 3.960 0.000 0.000 0.280 35 G C -1.068 173.731 174.900 -0.168 0.000 1.376 35 G CA -0.369 44.703 45.100 -0.046 0.000 1.043 35 G HN 0.628 nan 8.290 nan 0.000 0.538 36 C N -0.041 118.909 119.300 -0.583 0.000 2.351 36 C HA 0.778 5.238 4.460 0.000 0.000 0.326 36 C C 0.157 174.923 174.990 -0.374 0.000 1.272 36 C CA -0.507 58.127 59.018 -0.640 0.000 1.650 36 C CB 0.178 27.124 27.740 -1.324 0.000 2.257 36 C HN 0.537 nan 8.230 nan 0.000 0.505 37 S N 4.027 119.607 115.700 -0.200 0.000 2.472 37 S HA 0.581 5.051 4.470 0.000 0.000 0.303 37 S C -1.347 173.062 174.600 -0.318 0.000 1.099 37 S CA -0.260 57.907 58.200 -0.056 0.000 1.077 37 S CB 0.852 64.165 63.200 0.188 0.000 1.031 37 S HN 0.815 nan 8.310 nan 0.000 0.487 38 W N 3.102 124.218 121.300 -0.307 0.000 2.376 38 W HA 0.650 5.310 4.660 0.000 0.000 0.312 38 W C -0.952 175.329 176.519 -0.397 0.000 1.060 38 W CA -0.477 56.698 57.345 -0.283 0.000 1.221 38 W CB 0.871 30.223 29.460 -0.180 0.000 1.281 38 W HN 0.382 nan 8.180 nan 0.000 0.456 39 L N 4.307 125.464 121.223 -0.110 0.000 2.303 39 L HA 0.725 5.065 4.340 0.000 0.000 0.256 39 L C -0.607 176.273 176.870 0.016 0.000 1.034 39 L CA -1.079 53.640 54.840 -0.201 0.000 0.832 39 L CB 1.440 43.268 42.059 -0.386 0.000 1.403 39 L HN 0.331 nan 8.230 nan 0.000 0.419 40 F N -0.938 118.987 119.950 -0.043 0.000 2.703 40 F HA 0.649 5.176 4.527 0.000 0.000 0.308 40 F C -2.048 173.816 175.800 0.108 0.000 1.126 40 F CA -0.735 57.278 58.000 0.022 0.000 0.959 40 F CB 1.560 40.069 39.000 -0.818 0.000 1.297 40 F HN 0.535 nan 8.300 nan 0.000 0.441 41 Q N 3.201 123.073 119.800 0.121 0.000 2.309 41 Q HA 0.387 4.727 4.340 0.000 0.000 0.270 41 Q C -1.304 174.884 176.000 0.313 0.000 1.023 41 Q CA -1.050 54.736 55.803 -0.028 0.000 0.758 41 Q CB 2.240 31.030 28.738 0.087 0.000 1.247 41 Q HN 0.779 nan 8.270 nan 0.000 0.455 42 N N 1.275 120.111 118.700 0.227 0.000 2.434 42 N HA 0.235 4.975 4.740 0.000 0.000 0.266 42 N C -0.385 175.269 175.510 0.241 0.000 1.223 42 N CA -0.379 52.928 53.050 0.428 0.000 0.972 42 N CB 1.035 39.866 38.487 0.573 0.000 1.207 42 N HN 0.461 nan 8.380 nan 0.000 0.525 43 S N -0.406 115.410 115.700 0.193 0.000 2.602 43 S HA 0.211 4.681 4.470 0.000 0.000 0.257 43 S C 0.580 175.250 174.600 0.118 0.000 1.250 43 S CA 0.149 58.437 58.200 0.146 0.000 0.986 43 S CB -0.180 63.080 63.200 0.100 0.000 1.040 43 S HN 0.749 nan 8.310 nan 0.000 0.562 44 S N -0.641 115.110 115.700 0.086 0.000 2.524 44 S HA -0.166 4.304 4.470 0.000 0.000 0.254 44 S C 0.092 174.726 174.600 0.057 0.000 1.258 44 S CA 1.238 59.478 58.200 0.067 0.000 1.448 44 S CB -1.063 62.181 63.200 0.073 0.000 1.806 44 S HN 0.836 nan 8.310 nan 0.000 0.630 45 S N 0.050 115.787 115.700 0.062 0.000 2.596 45 S HA 0.606 5.076 4.470 0.000 0.000 0.318 45 S C 0.600 175.224 174.600 0.040 0.000 1.097 45 S CA -0.608 57.617 58.200 0.042 0.000 1.080 45 S CB 1.097 64.314 63.200 0.030 0.000 0.991 45 S HN 0.247 nan 8.310 nan 0.000 0.471 46 K N 3.530 123.947 120.400 0.028 0.000 1.991 46 K HA 0.070 4.390 4.320 0.000 0.000 0.212 46 K C 0.285 176.893 176.600 0.015 0.000 1.049 46 K CA 1.360 57.660 56.287 0.023 0.000 0.932 46 K CB -0.346 32.163 32.500 0.015 0.000 0.717 46 K HN 0.615 nan 8.250 nan 0.000 0.441 47 L N 2.752 123.978 121.223 0.006 0.000 2.305 47 L HA 0.227 4.567 4.340 0.000 0.000 0.281 47 L C -2.120 174.744 176.870 -0.010 0.000 1.085 47 L CA -2.270 52.566 54.840 -0.007 0.000 0.813 47 L CB 0.500 42.553 42.059 -0.011 0.000 1.157 47 L HN -0.042 nan 8.230 nan 0.000 0.436 48 P HA -0.038 nan 4.420 nan 0.000 0.254 48 P C -0.725 176.553 177.300 -0.037 0.000 1.467 48 P CA 0.078 63.155 63.100 -0.038 0.000 1.281 48 P CB 0.007 31.661 31.700 -0.077 0.000 1.754 49 Q N 4.994 124.778 119.800 -0.026 0.000 2.398 49 Q HA 0.367 4.707 4.340 0.000 0.000 0.251 49 Q C -2.420 173.556 176.000 -0.039 0.000 0.999 49 Q CA -2.461 53.325 55.803 -0.028 0.000 0.874 49 Q CB 0.715 29.437 28.738 -0.028 0.000 1.215 49 Q HN 0.198 nan 8.270 nan 0.000 0.470 50 P HA 0.195 nan 4.420 nan 0.000 0.272 50 P C -1.144 176.134 177.300 -0.037 0.000 1.230 50 P CA -0.255 62.870 63.100 0.042 0.000 0.788 50 P CB 0.965 32.775 31.700 0.184 0.000 0.949 51 T N -1.302 113.181 114.554 -0.118 0.000 2.921 51 T HA 0.452 4.802 4.350 0.000 0.000 0.297 51 T C -0.622 174.046 174.700 -0.052 0.000 1.013 51 T CA -0.640 61.378 62.100 -0.136 0.000 0.990 51 T CB 0.556 69.213 68.868 -0.351 0.000 1.023 51 T HN 0.194 nan 8.240 nan 0.000 0.447 52 F N 3.369 123.270 119.950 -0.082 0.000 2.484 52 F HA 0.485 5.012 4.527 0.000 0.000 0.360 52 F C 0.513 176.294 175.800 -0.031 0.000 1.101 52 F CA 0.135 58.103 58.000 -0.052 0.000 1.251 52 F CB 0.706 39.683 39.000 -0.040 0.000 1.132 52 F HN 0.458 nan 8.300 nan 0.000 0.570 53 V N 4.576 124.014 119.914 -0.793 0.000 3.264 53 V HA 0.217 4.337 4.120 0.000 0.000 0.217 53 V C -0.282 175.374 176.094 -0.730 0.000 1.236 53 V CA 0.463 62.441 62.300 -0.536 0.000 1.287 53 V CB 0.545 32.138 31.823 -0.384 0.000 1.241 53 V HN 0.544 nan 8.190 nan 0.000 0.518 54 V N -0.581 118.778 119.914 -0.925 0.000 2.925 54 V HA 0.625 4.745 4.120 0.000 0.000 0.311 54 V C -1.469 174.307 176.094 -0.530 0.000 1.104 54 V CA -0.771 60.994 62.300 -0.892 0.000 0.954 54 V CB 2.135 33.354 31.823 -1.007 0.000 1.022 54 V HN 0.384 nan 8.190 nan 0.000 0.427 55 Y N 3.617 123.714 120.300 -0.339 0.000 2.346 55 Y HA 0.799 5.349 4.550 0.000 0.000 0.332 55 Y C -0.848 174.979 175.900 -0.122 0.000 0.985 55 Y CA -1.297 56.765 58.100 -0.064 0.000 1.112 55 Y CB 2.096 40.696 38.460 0.232 0.000 1.170 55 Y HN 0.719 nan 8.280 nan 0.000 0.447 56 M N 6.419 125.505 119.600 -0.856 0.000 2.125 56 M HA 0.616 5.096 4.480 0.000 0.000 0.321 56 M C -0.149 175.639 176.300 -0.854 0.000 0.983 56 M CA -0.898 54.016 55.300 -0.645 0.000 0.934 56 M CB 1.709 34.248 32.600 -0.103 0.000 1.542 56 M HN 0.822 nan 8.290 nan 0.000 0.424 57 A N 1.839 124.205 122.820 -0.757 0.000 2.511 57 A HA 0.273 4.593 4.320 0.000 0.000 0.242 57 A C 1.117 178.613 177.584 -0.146 0.000 1.069 57 A CA 0.140 51.920 52.037 -0.429 0.000 0.763 57 A CB 0.191 18.971 19.000 -0.366 0.000 1.001 57 A HN 0.997 nan 8.150 nan 0.000 0.498 58 S N 1.770 117.463 115.700 -0.013 0.000 2.446 58 S HA -0.124 4.346 4.470 0.000 0.000 0.225 58 S C 1.864 176.510 174.600 0.076 0.000 1.016 58 S CA 0.955 59.217 58.200 0.105 0.000 0.943 58 S CB -0.808 62.456 63.200 0.107 0.000 0.786 58 S HN 1.307 nan 8.310 nan 0.000 0.508 59 S N 3.421 119.183 115.700 0.103 0.000 2.502 59 S HA -0.176 4.294 4.470 0.000 0.000 0.219 59 S C 1.211 175.938 174.600 0.211 0.000 1.064 59 S CA 1.008 59.332 58.200 0.206 0.000 1.173 59 S CB -1.295 62.194 63.200 0.481 0.000 1.118 59 S HN 0.889 nan 8.310 nan 0.000 0.406 60 H N 0.434 119.523 119.070 0.032 0.000 3.513 60 H HA 0.561 5.117 4.556 0.000 0.000 0.278 60 H C -1.082 174.261 175.328 0.024 0.000 1.683 60 H CA -1.190 54.875 56.048 0.028 0.000 1.552 60 H CB -0.333 29.449 29.762 0.033 0.000 1.474 60 H HN 0.298 nan 8.280 nan 0.000 0.870 61 N N 0.739 119.372 118.700 -0.113 0.000 2.546 61 N HA 0.235 4.975 4.740 0.000 0.000 0.238 61 N C -0.976 174.405 175.510 -0.215 0.000 0.984 61 N CA -0.250 52.706 53.050 -0.156 0.000 0.935 61 N CB 1.306 39.783 38.487 -0.017 0.000 1.122 61 N HN 0.475 nan 8.380 nan 0.000 0.510 62 K N 2.762 122.961 120.400 -0.335 0.000 2.619 62 K HA 0.356 4.676 4.320 0.000 0.000 0.251 62 K C -1.270 175.243 176.600 -0.145 0.000 0.987 62 K CA -0.591 55.587 56.287 -0.180 0.000 0.844 62 K CB 0.964 33.361 32.500 -0.172 0.000 1.237 62 K HN 0.502 nan 8.250 nan 0.000 0.447 63 I N 1.145 121.692 120.570 -0.037 0.000 2.382 63 I HA 0.465 4.635 4.170 0.000 0.000 0.285 63 I C -0.956 175.143 176.117 -0.030 0.000 1.007 63 I CA -0.462 60.781 61.300 -0.096 0.000 1.142 63 I CB 1.999 39.984 38.000 -0.025 0.000 1.289 63 I HN 0.313 nan 8.210 nan 0.000 0.453 64 T N 5.093 119.633 114.554 -0.023 0.000 2.756 64 T HA 0.404 4.754 4.350 0.000 0.000 0.290 64 T C -0.861 173.872 174.700 0.055 0.000 0.985 64 T CA -0.084 62.095 62.100 0.131 0.000 0.955 64 T CB 0.355 69.380 68.868 0.261 0.000 0.930 64 T HN 0.535 nan 8.240 nan 0.000 0.451 65 W N 1.762 123.200 121.300 0.228 0.000 2.448 65 W HA 0.354 5.014 4.660 0.000 0.000 0.339 65 W C 0.759 177.427 176.519 0.247 0.000 1.124 65 W CA -0.825 56.630 57.345 0.184 0.000 1.262 65 W CB 0.507 30.026 29.460 0.098 0.000 1.251 65 W HN 0.545 nan 8.180 nan 0.000 0.597 66 D N 1.576 122.269 120.400 0.488 0.000 2.443 66 D HA -0.145 4.495 4.640 0.000 0.000 0.234 66 D C 1.225 177.681 176.300 0.259 0.000 1.172 66 D CA 0.523 54.763 54.000 0.399 0.000 0.878 66 D CB 1.141 42.130 40.800 0.315 0.000 1.204 66 D HN 0.567 nan 8.370 nan 0.000 0.453 67 E N 2.187 122.493 120.200 0.176 0.000 2.086 67 E HA -0.229 4.121 4.350 0.000 0.000 0.200 67 E C 0.544 177.209 176.600 0.107 0.000 1.012 67 E CA 1.630 58.103 56.400 0.121 0.000 0.812 67 E CB 0.053 29.800 29.700 0.078 0.000 0.743 67 E HN 0.135 nan 8.360 nan 0.000 0.453 68 K N -0.145 120.317 120.400 0.103 0.000 3.129 68 K HA 0.206 4.526 4.320 0.000 0.000 0.241 68 K C -0.414 176.243 176.600 0.096 0.000 1.239 68 K CA -0.012 56.326 56.287 0.085 0.000 1.239 68 K CB 0.146 32.690 32.500 0.073 0.000 1.347 68 K HN 0.133 nan 8.250 nan 0.000 0.435 69 L N 0.200 121.487 121.223 0.107 0.000 3.521 69 L HA 0.102 4.442 4.340 0.000 0.000 0.323 69 L C 0.713 177.598 176.870 0.026 0.000 1.268 69 L CA 0.362 55.257 54.840 0.093 0.000 1.064 69 L CB 0.156 42.304 42.059 0.148 0.000 1.455 69 L HN 0.350 nan 8.230 nan 0.000 0.622 70 N N -0.230 118.492 118.700 0.037 0.000 2.216 70 N HA -0.106 4.634 4.740 0.000 0.000 0.183 70 N C 0.774 176.262 175.510 -0.037 0.000 1.017 70 N CA 0.873 53.922 53.050 -0.002 0.000 0.861 70 N CB 0.098 38.607 38.487 0.035 0.000 0.986 70 N HN 0.232 nan 8.380 nan 0.000 0.428 71 S N -1.459 114.234 115.700 -0.012 0.000 2.722 71 S HA 0.420 4.890 4.470 0.000 0.000 0.292 71 S C 0.038 174.628 174.600 -0.017 0.000 1.135 71 S CA -0.521 57.669 58.200 -0.016 0.000 1.003 71 S CB 1.284 64.484 63.200 0.001 0.000 1.067 71 S HN 0.417 nan 8.310 nan 0.000 0.546 72 S N 1.589 117.276 115.700 -0.021 0.000 3.275 72 S HA -0.146 4.324 4.470 0.000 0.000 0.385 72 S C 0.114 174.699 174.600 -0.024 0.000 0.887 72 S CA 0.079 58.267 58.200 -0.019 0.000 1.346 72 S CB -1.392 61.808 63.200 -0.000 0.000 0.955 72 S HN 0.943 nan 8.310 nan 0.000 0.587 73 K N 4.751 125.114 120.400 -0.062 0.000 2.351 73 K HA 0.138 4.458 4.320 0.000 0.000 0.287 73 K C 1.094 177.650 176.600 -0.073 0.000 1.068 73 K CA -0.210 56.021 56.287 -0.093 0.000 0.998 73 K CB -0.153 32.261 32.500 -0.145 0.000 0.968 73 K HN 0.770 nan 8.250 nan 0.000 0.464 74 L N -0.860 120.347 121.223 -0.026 0.000 2.906 74 L HA 0.498 4.838 4.340 0.000 0.000 0.255 74 L C -0.700 175.931 176.870 -0.398 0.000 1.166 74 L CA -0.700 54.035 54.840 -0.174 0.000 0.977 74 L CB -0.030 41.921 42.059 -0.180 0.000 1.313 74 L HN 0.154 nan 8.230 nan 0.000 0.549 75 F N -0.221 119.667 119.950 -0.103 0.000 2.603 75 F HA 0.714 5.241 4.527 0.000 0.000 0.317 75 F C 0.044 175.780 175.800 -0.107 0.000 1.066 75 F CA -0.699 57.280 58.000 -0.035 0.000 0.941 75 F CB 2.385 41.466 39.000 0.135 0.000 1.291 75 F HN -0.242 nan 8.300 nan 0.000 0.472 76 S N 0.946 116.825 115.700 0.298 0.000 2.603 76 S HA 0.791 5.261 4.470 0.000 0.000 0.274 76 S C -1.298 173.552 174.600 0.415 0.000 1.168 76 S CA -0.664 57.698 58.200 0.269 0.000 0.963 76 S CB 1.665 64.922 63.200 0.095 0.000 1.078 76 S HN 0.796 nan 8.310 nan 0.000 0.477 77 A N 3.079 126.241 122.820 0.571 0.000 2.365 77 A HA 0.966 5.286 4.320 0.000 0.000 0.318 77 A C -0.629 177.083 177.584 0.214 0.000 1.091 77 A CA -0.798 51.420 52.037 0.302 0.000 0.763 77 A CB 1.063 20.117 19.000 0.091 0.000 1.248 77 A HN 0.961 nan 8.150 nan 0.000 0.442 78 M N 0.830 120.514 119.600 0.140 0.000 2.414 78 M HA 0.597 5.077 4.480 0.000 0.000 0.287 78 M C -0.930 175.397 176.300 0.044 0.000 1.181 78 M CA -0.358 54.993 55.300 0.086 0.000 0.933 78 M CB 1.698 34.336 32.600 0.063 0.000 1.732 78 M HN 0.559 nan 8.290 nan 0.000 0.486 79 R N 2.269 122.746 120.500 -0.038 0.000 2.205 79 R HA 0.396 4.736 4.340 0.000 0.000 0.342 79 R C -0.735 175.452 176.300 -0.187 0.000 1.058 79 R CA -0.274 55.691 56.100 -0.223 0.000 0.904 79 R CB 0.350 30.447 30.300 -0.338 0.000 1.089 79 R HN 0.920 nan 8.270 nan 0.000 0.471 80 D N 2.085 122.386 120.400 -0.165 0.000 2.393 80 D HA 0.023 4.663 4.640 0.000 0.000 0.246 80 D C -0.373 175.843 176.300 -0.139 0.000 1.275 80 D CA -0.045 53.890 54.000 -0.107 0.000 0.979 80 D CB 0.855 41.620 40.800 -0.059 0.000 1.101 80 D HN 0.537 nan 8.370 nan 0.000 0.505 81 T N 0.731 115.230 114.554 -0.092 0.000 2.916 81 T HA 0.231 4.581 4.350 0.000 0.000 0.303 81 T C -0.216 174.430 174.700 -0.090 0.000 1.025 81 T CA -0.620 61.429 62.100 -0.085 0.000 1.142 81 T CB -0.261 68.573 68.868 -0.056 0.000 0.947 81 T HN 0.544 nan 8.240 nan 0.000 0.544 82 N N 2.755 121.402 118.700 -0.088 0.000 2.472 82 N HA -0.220 4.520 4.740 0.000 0.000 0.294 82 N C 0.195 175.661 175.510 -0.073 0.000 1.496 82 N CA 0.924 53.932 53.050 -0.070 0.000 0.716 82 N CB -1.026 37.434 38.487 -0.045 0.000 0.993 82 N HN 1.041 nan 8.380 nan 0.000 0.470 83 N N -0.374 118.287 118.700 -0.065 0.000 2.759 83 N HA -0.322 4.418 4.740 0.000 0.000 0.277 83 N C -1.166 174.352 175.510 0.014 0.000 0.982 83 N CA 1.009 54.060 53.050 0.002 0.000 0.833 83 N CB -0.567 37.947 38.487 0.045 0.000 0.927 83 N HN 0.657 nan 8.380 nan 0.000 0.573 84 K N 1.271 121.584 120.400 -0.145 0.000 2.615 84 K HA 0.254 4.574 4.320 0.000 0.000 0.249 84 K C -1.630 174.855 176.600 -0.190 0.000 0.977 84 K CA -0.487 55.778 56.287 -0.038 0.000 0.833 84 K CB 1.102 33.587 32.500 -0.026 0.000 1.208 84 K HN 0.146 nan 8.250 nan 0.000 0.443 85 Y N 1.039 121.411 120.300 0.121 0.000 2.328 85 Y HA 0.392 4.942 4.550 0.000 0.000 0.336 85 Y C -0.092 176.055 175.900 0.411 0.000 0.960 85 Y CA -0.965 57.258 58.100 0.205 0.000 1.134 85 Y CB 1.836 40.393 38.460 0.162 0.000 1.166 85 Y HN 0.174 nan 8.280 nan 0.000 0.464 86 V N 5.822 125.954 119.914 0.364 0.000 2.483 86 V HA 0.599 4.719 4.120 0.000 0.000 0.295 86 V C -1.368 174.737 176.094 0.018 0.000 1.035 86 V CA -0.868 61.564 62.300 0.221 0.000 0.896 86 V CB 1.733 33.623 31.823 0.112 0.000 0.986 86 V HN 0.624 nan 8.190 nan 0.000 0.447 87 L N 6.741 127.771 121.223 -0.322 0.000 2.316 87 L HA 0.665 5.005 4.340 0.000 0.000 0.280 87 L C 0.082 176.808 176.870 -0.240 0.000 1.006 87 L CA 0.175 54.767 54.840 -0.414 0.000 0.836 87 L CB 1.691 43.103 42.059 -1.078 0.000 1.221 87 L HN 0.861 nan 8.230 nan 0.000 0.418 88 T N 2.826 117.334 114.554 -0.076 0.000 2.767 88 T HA 0.589 4.939 4.350 0.000 0.000 0.284 88 T C -0.229 174.381 174.700 -0.150 0.000 0.973 88 T CA -0.637 61.399 62.100 -0.106 0.000 0.996 88 T CB 0.833 69.668 68.868 -0.055 0.000 0.927 88 T HN 0.357 nan 8.240 nan 0.000 0.456 89 L N 5.247 126.315 121.223 -0.258 0.000 2.268 89 L HA 0.347 4.687 4.340 0.000 0.000 0.289 89 L C 1.394 178.116 176.870 -0.246 0.000 1.064 89 L CA -0.211 54.397 54.840 -0.388 0.000 0.824 89 L CB 0.004 41.817 42.059 -0.409 0.000 1.202 89 L HN 0.657 nan 8.230 nan 0.000 0.433 90 N N 2.580 121.144 118.700 -0.227 0.000 2.002 90 N HA -0.184 4.557 4.740 0.000 0.000 0.199 90 N C 0.099 175.538 175.510 -0.117 0.000 1.067 90 N CA 1.570 54.534 53.050 -0.144 0.000 0.870 90 N CB -0.160 38.249 38.487 -0.130 0.000 1.073 90 N HN 0.473 nan 8.380 nan 0.000 0.432 91 K N 0.288 120.612 120.400 -0.128 0.000 2.265 91 K HA 0.201 4.521 4.320 0.000 0.000 0.267 91 K C -0.893 175.659 176.600 -0.079 0.000 0.994 91 K CA -0.564 55.672 56.287 -0.084 0.000 0.860 91 K CB 1.153 33.600 32.500 -0.087 0.000 1.099 91 K HN 0.020 nan 8.250 nan 0.000 0.448 92 F N 3.729 123.576 119.950 -0.172 0.000 2.662 92 F HA 0.062 4.589 4.527 0.000 0.000 0.343 92 F C 0.596 176.315 175.800 -0.136 0.000 1.302 92 F CA -0.101 57.790 58.000 -0.182 0.000 1.142 92 F CB -0.481 38.418 39.000 -0.168 0.000 1.524 92 F HN 0.487 nan 8.300 nan 0.000 0.668 93 S N 3.977 119.382 115.700 -0.492 0.000 2.598 93 S HA 0.287 4.757 4.470 0.000 0.000 0.267 93 S C 1.431 175.624 174.600 -0.679 0.000 1.189 93 S CA -0.090 57.832 58.200 -0.464 0.000 1.010 93 S CB 0.809 63.859 63.200 -0.250 0.000 1.084 93 S HN 0.706 nan 8.310 nan 0.000 0.541 94 K N 0.003 120.167 120.400 -0.393 0.000 2.276 94 K HA 0.141 4.461 4.320 0.000 0.000 0.198 94 K C 1.304 177.802 176.600 -0.169 0.000 1.052 94 K CA 0.525 56.624 56.287 -0.314 0.000 0.984 94 K CB -0.395 31.996 32.500 -0.183 0.000 0.836 94 K HN 0.754 nan 8.250 nan 0.000 0.490 95 E N 2.625 122.757 120.200 -0.114 0.000 2.495 95 E HA -0.122 4.228 4.350 0.000 0.000 0.204 95 E C 0.019 176.648 176.600 0.048 0.000 1.163 95 E CA 0.616 57.012 56.400 -0.007 0.000 0.922 95 E CB -0.522 29.183 29.700 0.008 0.000 0.918 95 E HN 0.455 nan 8.360 nan 0.000 0.537 96 N N 0.320 118.995 118.700 -0.042 0.000 2.162 96 N HA -0.046 4.694 4.740 0.000 0.000 0.232 96 N C -0.759 174.718 175.510 -0.055 0.000 1.361 96 N CA -0.309 52.715 53.050 -0.044 0.000 0.786 96 N CB -0.192 38.246 38.487 -0.082 0.000 1.290 96 N HN 0.195 nan 8.380 nan 0.000 0.505 97 E N 0.921 121.102 120.200 -0.032 0.000 1.932 97 E HA 0.485 4.835 4.350 0.000 0.000 0.275 97 E C -0.242 176.418 176.600 0.100 0.000 1.159 97 E CA -0.282 56.143 56.400 0.043 0.000 0.905 97 E CB -0.122 29.558 29.700 -0.034 0.000 1.059 97 E HN 0.453 nan 8.360 nan 0.000 0.400 98 G N 3.081 111.971 108.800 0.151 0.000 2.634 98 G HA2 0.229 4.189 3.960 0.000 0.000 0.309 98 G HA3 0.229 4.189 3.960 0.000 0.000 0.309 98 G C -1.794 173.175 174.900 0.114 0.000 1.299 98 G CA -0.819 44.358 45.100 0.128 0.000 0.798 98 G HN 0.342 nan 8.290 nan 0.000 0.490 99 Y N 0.584 121.162 120.300 0.463 0.000 2.404 99 Y HA 0.554 5.104 4.550 0.000 0.000 0.344 99 Y C -0.376 175.874 175.900 0.583 0.000 0.970 99 Y CA -0.524 57.829 58.100 0.422 0.000 1.180 99 Y CB 0.686 39.265 38.460 0.198 0.000 1.138 99 Y HN 0.320 nan 8.280 nan 0.000 0.510 100 Y N 3.988 124.617 120.300 0.548 0.000 2.354 100 Y HA 0.568 5.118 4.550 0.000 0.000 0.322 100 Y C -0.180 176.237 175.900 0.861 0.000 1.253 100 Y CA -1.424 57.096 58.100 0.700 0.000 1.272 100 Y CB 0.995 39.732 38.460 0.462 0.000 1.255 100 Y HN 0.491 nan 8.280 nan 0.000 0.500 101 F N -0.923 119.423 119.950 0.660 0.000 2.740 101 F HA 0.513 5.040 4.527 0.000 0.000 0.312 101 F C -1.431 174.452 175.800 0.139 0.000 1.121 101 F CA -2.190 56.049 58.000 0.398 0.000 0.977 101 F CB -0.281 38.887 39.000 0.281 0.000 1.265 101 F HN 0.635 nan 8.300 nan 0.000 0.443 102 c N 0.869 119.222 118.600 -0.411 0.000 2.349 102 c HA 0.950 5.521 4.570 0.000 0.000 0.361 102 c C -0.038 173.819 174.090 -0.389 0.000 1.189 102 c CA -0.412 55.447 56.329 -0.783 0.000 2.155 102 c CB 1.056 42.759 42.510 -1.345 0.000 2.336 102 c HN 1.213 nan 8.230 nan 0.000 0.540 103 S N -0.159 115.301 115.700 -0.399 0.000 2.564 103 S HA 0.848 5.318 4.470 0.000 0.000 0.274 103 S C -0.966 173.470 174.600 -0.273 0.000 1.124 103 S CA -0.146 57.863 58.200 -0.318 0.000 0.869 103 S CB 1.579 64.584 63.200 -0.325 0.000 1.105 103 S HN 2.248 nan 8.310 nan 0.000 0.472 104 V N 1.577 121.354 119.914 -0.228 0.000 2.932 104 V HA 0.684 4.805 4.120 0.000 0.000 0.307 104 V C -1.173 174.898 176.094 -0.037 0.000 1.147 104 V CA -0.876 61.349 62.300 -0.125 0.000 0.951 104 V CB 1.578 33.324 31.823 -0.128 0.000 1.031 104 V HN 0.867 nan 8.190 nan 0.000 0.426 105 I N 3.151 123.708 120.570 -0.021 0.000 2.321 105 I HA 0.566 4.736 4.170 0.000 0.000 0.291 105 I C 0.162 176.328 176.117 0.083 0.000 0.998 105 I CA -0.085 61.219 61.300 0.007 0.000 1.227 105 I CB 1.738 39.705 38.000 -0.056 0.000 1.368 105 I HN 0.821 nan 8.210 nan 0.000 0.466 106 S N 5.651 121.475 115.700 0.207 0.000 2.596 106 S HA 0.349 4.819 4.470 0.000 0.000 0.318 106 S C -0.294 174.397 174.600 0.151 0.000 1.097 106 S CA -0.533 57.785 58.200 0.198 0.000 1.080 106 S CB 0.104 63.457 63.200 0.255 0.000 0.991 106 S HN 0.749 nan 8.310 nan 0.000 0.471 107 N N 3.386 122.127 118.700 0.068 0.000 2.614 107 N HA -0.171 4.569 4.740 0.000 0.000 0.276 107 N C 0.314 175.831 175.510 0.013 0.000 1.119 107 N CA 0.895 53.968 53.050 0.037 0.000 0.742 107 N CB -1.105 37.409 38.487 0.046 0.000 0.900 107 N HN 0.701 nan 8.380 nan 0.000 0.549 108 S N -2.773 112.921 115.700 -0.011 0.000 3.319 108 S HA -0.211 4.259 4.470 0.000 0.000 0.319 108 S C 0.100 174.653 174.600 -0.078 0.000 1.236 108 S CA 1.119 59.295 58.200 -0.040 0.000 0.964 108 S CB -0.702 62.480 63.200 -0.031 0.000 1.040 108 S HN 0.464 nan 8.310 nan 0.000 0.620 109 V N 1.997 121.848 119.914 -0.105 0.000 2.409 109 V HA 0.416 4.536 4.120 0.000 0.000 0.291 109 V C 0.270 176.079 176.094 -0.475 0.000 1.020 109 V CA -0.429 61.698 62.300 -0.288 0.000 0.848 109 V CB 1.752 33.368 31.823 -0.344 0.000 0.990 109 V HN 0.382 nan 8.190 nan 0.000 0.430 110 M N 4.969 124.284 119.600 -0.475 0.000 2.211 110 M HA 0.476 4.956 4.480 0.000 0.000 0.356 110 M C -1.326 174.462 176.300 -0.853 0.000 1.216 110 M CA 0.042 55.021 55.300 -0.535 0.000 1.134 110 M CB 0.847 33.233 32.600 -0.357 0.000 1.564 110 M HN 0.560 nan 8.290 nan 0.000 0.463 111 Y N 2.198 122.136 120.300 -0.604 0.000 2.462 111 Y HA 0.627 5.177 4.550 0.000 0.000 0.346 111 Y C -0.856 174.599 175.900 -0.743 0.000 0.976 111 Y CA -0.677 57.135 58.100 -0.479 0.000 1.044 111 Y CB 1.520 39.846 38.460 -0.223 0.000 1.230 111 Y HN 0.457 nan 8.280 nan 0.000 0.455 112 F N -0.519 119.543 119.950 0.186 0.000 2.603 112 F HA 0.653 5.180 4.527 0.000 0.000 0.317 112 F C 0.359 176.255 175.800 0.161 0.000 1.066 112 F CA -1.096 57.014 58.000 0.184 0.000 0.941 112 F CB 1.620 40.788 39.000 0.281 0.000 1.291 112 F HN 0.451 nan 8.300 nan 0.000 0.472 113 S N -0.610 115.295 115.700 0.343 0.000 2.397 113 S HA 0.496 4.966 4.470 0.000 0.000 0.261 113 S C -0.367 174.377 174.600 0.240 0.000 1.187 113 S CA -0.807 57.532 58.200 0.232 0.000 1.023 113 S CB 0.298 63.612 63.200 0.189 0.000 1.103 113 S HN 0.464 nan 8.310 nan 0.000 0.474 114 S N 1.241 117.061 115.700 0.199 0.000 2.475 114 S HA 0.479 4.949 4.470 0.000 0.000 0.298 114 S C -0.210 174.504 174.600 0.190 0.000 1.119 114 S CA -0.844 57.445 58.200 0.149 0.000 1.085 114 S CB 1.203 64.470 63.200 0.112 0.000 1.028 114 S HN 0.712 nan 8.310 nan 0.000 0.489 115 V N 2.759 122.740 119.914 0.111 0.000 2.458 115 V HA 0.323 4.443 4.120 0.000 0.000 0.287 115 V C 0.191 176.423 176.094 0.231 0.000 1.009 115 V CA -0.651 61.742 62.300 0.155 0.000 1.091 115 V CB -0.418 31.353 31.823 -0.087 0.000 0.960 115 V HN 0.577 nan 8.190 nan 0.000 0.476 116 V N 3.630 123.745 119.914 0.334 0.000 2.364 116 V HA 0.576 4.696 4.120 0.000 0.000 0.272 116 V C -2.256 174.028 176.094 0.318 0.000 1.036 116 V CA -2.532 59.928 62.300 0.268 0.000 0.880 116 V CB 0.619 32.562 31.823 0.201 0.000 0.991 116 V HN 0.770 nan 8.190 nan 0.000 0.460 117 P HA 0.223 nan 4.420 nan 0.000 0.267 117 P C -0.440 176.866 177.300 0.010 0.000 1.205 117 P CA 0.105 63.340 63.100 0.225 0.000 0.765 117 P CB 0.977 32.863 31.700 0.310 0.000 0.828 118 V N 5.391 125.259 119.914 -0.076 0.000 2.276 118 V HA 0.283 4.403 4.120 0.000 0.000 0.268 118 V C 0.160 176.242 176.094 -0.020 0.000 1.032 118 V CA -0.150 62.079 62.300 -0.119 0.000 0.810 118 V CB -0.047 31.686 31.823 -0.150 0.000 1.060 118 V HN 0.384 nan 8.190 nan 0.000 0.446 119 L N 2.773 123.970 121.223 -0.044 0.000 2.271 119 L HA 0.666 5.006 4.340 0.000 0.000 0.265 119 L C 0.250 177.189 176.870 0.115 0.000 1.013 119 L CA -0.999 53.895 54.840 0.090 0.000 0.820 119 L CB 1.540 43.612 42.059 0.021 0.000 1.352 119 L HN 0.579 nan 8.230 nan 0.000 0.443 120 Q N 0.166 120.096 119.800 0.217 0.000 2.259 120 Q HA 0.295 4.635 4.340 0.000 0.000 0.246 120 Q C -0.774 175.265 176.000 0.064 0.000 0.920 120 Q CA -0.841 55.088 55.803 0.211 0.000 0.895 120 Q CB 1.427 30.299 28.738 0.223 0.000 1.220 120 Q HN 0.239 nan 8.270 nan 0.000 0.439 121 K N 2.483 122.901 120.400 0.030 0.000 2.110 121 K HA 0.100 4.420 4.320 0.000 0.000 0.260 121 K C -0.660 175.949 176.600 0.014 0.000 1.126 121 K CA 0.172 56.459 56.287 0.001 0.000 1.005 121 K CB -0.786 31.700 32.500 -0.023 0.000 1.336 121 K HN 0.685 nan 8.250 nan 0.000 0.369 122 V N 2.329 122.253 119.914 0.017 0.000 5.849 122 V HA -0.257 3.863 4.120 0.000 0.000 0.215 122 V C -0.042 176.062 176.094 0.016 0.000 0.710 122 V CA 0.590 62.900 62.300 0.016 0.000 0.745 122 V CB -2.647 29.181 31.823 0.009 0.000 0.802 122 V HN 0.749 nan 8.190 nan 0.000 0.412 123 S N 2.901 118.613 115.700 0.020 0.000 2.596 123 S HA 0.383 4.853 4.470 0.000 0.000 0.298 123 S C 1.268 175.873 174.600 0.009 0.000 1.255 123 S CA 0.399 58.607 58.200 0.015 0.000 1.083 123 S CB 0.543 63.750 63.200 0.013 0.000 0.837 123 S HN 2.732 nan 8.310 nan 0.000 0.499 124 S N 1.171 116.875 115.700 0.007 0.000 3.420 124 S HA -0.142 4.328 4.470 0.000 0.000 0.367 124 S C 0.892 175.495 174.600 0.004 0.000 1.063 124 S CA 0.908 59.110 58.200 0.004 0.000 1.073 124 S CB -2.741 60.461 63.200 0.003 0.000 0.905 124 S HN 2.621 nan 8.310 nan 0.000 0.485 125 A N 0.000 122.823 122.820 0.005 0.000 2.254 125 A HA 0.000 4.320 4.320 0.000 0.000 0.244 125 A CA 0.000 52.040 52.037 0.005 0.000 0.836 125 A CB 0.000 19.002 19.000 0.003 0.000 0.831 125 A HN 0.000 nan 8.150 nan 0.000 0.486