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_G DATA FIRST_RESID 1 DATA SEQUENCE KPQAPELRIF PKKMDAELGQ KVDLVcEVLG SVSQGCSWLF QNSSSKLPQP DATA SEQUENCE TFVVYMASSH NKITWDEKLN SSKLFSAMRD TNNKYVLTLN KFSKENEGYY DATA SEQUENCE FcSVISNSVM YFSSVVPVLQ KV 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 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.592 176.600 -0.013 0.000 0.988 1 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 1 K CB 0.000 32.502 32.500 0.003 0.000 1.064 2 P HA 0.009 nan 4.420 nan 0.000 0.271 2 P C 0.595 177.878 177.300 -0.029 0.000 1.244 2 P CA -0.016 63.074 63.100 -0.018 0.000 0.793 2 P CB 0.919 32.613 31.700 -0.011 0.000 0.984 3 Q N -0.610 119.172 119.800 -0.030 0.000 2.071 3 Q HA -0.301 4.039 4.340 0.000 0.000 0.192 3 Q C 0.107 176.067 176.000 -0.067 0.000 0.746 3 Q CA 1.603 57.382 55.803 -0.040 0.000 1.489 3 Q CB -1.871 26.850 28.738 -0.029 0.000 2.050 3 Q HN 0.690 nan 8.270 nan 0.000 0.605 4 A N 1.358 124.135 122.820 -0.071 0.000 2.524 4 A HA 0.416 4.736 4.320 0.000 0.000 0.250 4 A C -2.070 175.404 177.584 -0.184 0.000 1.078 4 A CA -0.564 51.403 52.037 -0.117 0.000 0.761 4 A CB 0.045 19.000 19.000 -0.076 0.000 1.012 4 A HN 0.288 nan 8.150 nan 0.000 0.500 5 P HA 0.366 nan 4.420 nan 0.000 0.267 5 P C -0.481 176.594 177.300 -0.375 0.000 1.205 5 P CA 0.330 63.192 63.100 -0.396 0.000 0.765 5 P CB 0.856 32.191 31.700 -0.609 0.000 0.828 6 E N 2.264 122.351 120.200 -0.188 0.000 2.378 6 E HA 0.458 4.808 4.350 0.000 0.000 0.283 6 E C -1.680 174.900 176.600 -0.034 0.000 0.979 6 E CA -0.543 55.807 56.400 -0.084 0.000 0.795 6 E CB 0.805 30.481 29.700 -0.040 0.000 1.221 6 E HN 0.201 nan 8.360 nan 0.000 0.428 7 L N 2.946 124.172 121.223 0.004 0.000 2.344 7 L HA 0.685 5.025 4.340 0.000 0.000 0.272 7 L C 0.335 177.239 176.870 0.057 0.000 1.035 7 L CA -0.872 53.978 54.840 0.018 0.000 0.807 7 L CB 1.536 43.589 42.059 -0.011 0.000 1.237 7 L HN 0.318 nan 8.230 nan 0.000 0.442 8 R N 1.752 122.297 120.500 0.076 0.000 2.514 8 R HA 0.653 4.993 4.340 0.000 0.000 0.301 8 R C -1.295 175.103 176.300 0.163 0.000 0.962 8 R CA -0.877 55.288 56.100 0.110 0.000 0.882 8 R CB 2.408 32.764 30.300 0.095 0.000 1.143 8 R HN 0.364 nan 8.270 nan 0.000 0.452 9 I N 2.868 123.560 120.570 0.203 0.000 2.509 9 I HA 0.483 4.653 4.170 0.000 0.000 0.293 9 I C -1.606 174.715 176.117 0.340 0.000 1.020 9 I CA -0.913 60.554 61.300 0.278 0.000 1.088 9 I CB 1.465 39.628 38.000 0.271 0.000 1.267 9 I HN 0.556 nan 8.210 nan 0.000 0.430 10 F N 8.838 128.894 119.950 0.178 0.000 2.596 10 F HA 0.778 5.305 4.527 0.000 0.000 0.311 10 F C -2.792 173.082 175.800 0.122 0.000 1.116 10 F CA -2.063 56.012 58.000 0.124 0.000 0.957 10 F CB 1.913 40.971 39.000 0.096 0.000 1.250 10 F HN 0.286 nan 8.300 nan 0.000 0.444 11 P HA 0.298 nan 4.420 nan 0.000 0.276 11 P C -0.586 176.599 177.300 -0.191 0.000 1.244 11 P CA -0.345 62.244 63.100 -0.852 0.000 0.801 11 P CB 0.997 32.195 31.700 -0.837 0.000 1.006 12 K N 0.825 121.194 120.400 -0.050 0.000 2.444 12 K HA 0.060 4.380 4.320 0.000 0.000 0.193 12 K C 0.251 176.873 176.600 0.036 0.000 1.024 12 K CA 0.526 56.845 56.287 0.053 0.000 1.077 12 K CB -0.066 32.496 32.500 0.104 0.000 0.833 12 K HN 0.521 nan 8.250 nan 0.000 0.517 13 K N -0.267 120.112 120.400 -0.035 0.000 2.592 13 K HA 0.279 4.599 4.320 0.000 0.000 0.259 13 K C -1.287 175.246 176.600 -0.112 0.000 0.937 13 K CA -0.710 55.555 56.287 -0.036 0.000 0.874 13 K CB 1.013 33.513 32.500 0.000 0.000 1.339 13 K HN -0.240 nan 8.250 nan 0.000 0.425 14 M N 2.952 122.463 119.600 -0.149 0.000 2.124 14 M HA 0.206 4.686 4.480 0.000 0.000 0.280 14 M C -1.281 174.863 176.300 -0.260 0.000 0.954 14 M CA -0.409 54.754 55.300 -0.229 0.000 0.958 14 M CB 1.098 33.514 32.600 -0.307 0.000 1.611 14 M HN 0.771 nan 8.290 nan 0.000 0.449 15 D N 1.838 122.109 120.400 -0.216 0.000 2.460 15 D HA 0.313 4.953 4.640 0.000 0.000 0.229 15 D C 0.661 176.810 176.300 -0.251 0.000 1.170 15 D CA 0.119 54.003 54.000 -0.193 0.000 0.827 15 D CB 0.566 41.299 40.800 -0.112 0.000 0.973 15 D HN 0.623 nan 8.370 nan 0.000 0.496 16 A N 0.618 123.204 122.820 -0.390 0.000 2.401 16 A HA 0.360 4.680 4.320 0.000 0.000 0.259 16 A C 0.503 177.741 177.584 -0.576 0.000 1.103 16 A CA -0.225 51.555 52.037 -0.428 0.000 0.789 16 A CB 0.572 19.302 19.000 -0.450 0.000 1.035 16 A HN 0.012 nan 8.150 nan 0.000 0.491 17 E N 0.553 120.594 120.200 -0.265 0.000 2.267 17 E HA 0.410 4.760 4.350 0.000 0.000 0.258 17 E C -0.010 176.653 176.600 0.105 0.000 1.074 17 E CA -0.770 55.601 56.400 -0.048 0.000 0.915 17 E CB 0.622 30.320 29.700 -0.004 0.000 1.186 17 E HN 0.610 nan 8.360 nan 0.000 0.439 18 L N 1.378 122.743 121.223 0.237 0.000 2.806 18 L HA -0.033 4.307 4.340 0.000 0.000 0.282 18 L C 0.916 177.832 176.870 0.077 0.000 1.166 18 L CA 1.590 56.534 54.840 0.173 0.000 0.969 18 L CB -0.692 41.412 42.059 0.075 0.000 1.304 18 L HN 0.855 nan 8.230 nan 0.000 0.474 19 G N 2.374 111.218 108.800 0.073 0.000 2.699 19 G HA2 -0.180 3.780 3.960 0.000 0.000 0.198 19 G HA3 -0.180 3.780 3.960 0.000 0.000 0.198 19 G C -0.042 174.856 174.900 -0.004 0.000 1.033 19 G CA -0.053 45.056 45.100 0.015 0.000 0.728 19 G HN 0.598 nan 8.290 nan 0.000 0.484 20 Q N 1.987 121.780 119.800 -0.011 0.000 2.352 20 Q HA 0.548 4.888 4.340 0.000 0.000 0.260 20 Q C -0.305 175.658 176.000 -0.062 0.000 0.976 20 Q CA -0.073 55.698 55.803 -0.054 0.000 0.881 20 Q CB 1.028 29.701 28.738 -0.108 0.000 1.235 20 Q HN 0.162 nan 8.270 nan 0.000 0.419 21 K N 1.389 121.745 120.400 -0.073 0.000 2.237 21 K HA 0.346 4.666 4.320 0.000 0.000 0.270 21 K C -0.858 175.678 176.600 -0.107 0.000 1.015 21 K CA -0.409 55.828 56.287 -0.083 0.000 0.949 21 K CB 1.507 33.967 32.500 -0.066 0.000 0.976 21 K HN 0.453 nan 8.250 nan 0.000 0.472 22 V N 3.115 122.954 119.914 -0.126 0.000 2.577 22 V HA 0.115 4.235 4.120 0.000 0.000 0.294 22 V C -1.641 174.363 176.094 -0.150 0.000 1.052 22 V CA -0.789 61.416 62.300 -0.158 0.000 0.891 22 V CB 1.616 33.313 31.823 -0.211 0.000 1.017 22 V HN 0.680 nan 8.190 nan 0.000 0.436 23 D N 6.365 126.695 120.400 -0.117 0.000 2.347 23 D HA 0.492 5.132 4.640 0.000 0.000 0.235 23 D C -0.555 175.697 176.300 -0.081 0.000 1.149 23 D CA 0.038 53.989 54.000 -0.082 0.000 0.850 23 D CB 1.443 42.233 40.800 -0.017 0.000 1.061 23 D HN 0.350 nan 8.370 nan 0.000 0.487 24 L N 3.779 124.928 121.223 -0.123 0.000 2.297 24 L HA 0.262 4.602 4.340 0.000 0.000 0.277 24 L C -0.424 176.527 176.870 0.135 0.000 1.040 24 L CA -0.817 53.996 54.840 -0.045 0.000 0.867 24 L CB 1.055 43.011 42.059 -0.172 0.000 1.244 24 L HN 0.249 nan 8.230 nan 0.000 0.433 25 V N -0.254 119.841 119.914 0.301 0.000 2.546 25 V HA 0.455 4.575 4.120 0.000 0.000 0.284 25 V C -0.000 176.393 176.094 0.498 0.000 1.050 25 V CA -0.713 61.822 62.300 0.393 0.000 0.981 25 V CB 1.372 33.381 31.823 0.310 0.000 0.990 25 V HN 0.811 nan 8.190 nan 0.000 0.474 26 c N 4.812 123.727 118.600 0.524 0.000 2.301 26 c HA 0.515 5.085 4.570 0.000 0.000 0.323 26 c C 0.006 174.258 174.090 0.269 0.000 1.265 26 c CA -0.348 56.185 56.329 0.340 0.000 1.503 26 c CB 0.091 42.684 42.510 0.140 0.000 2.195 26 c HN 1.120 nan 8.230 nan 0.000 0.477 27 E N 4.056 124.366 120.200 0.184 0.000 2.014 27 E HA 0.322 4.672 4.350 0.000 0.000 0.275 27 E C -0.683 175.976 176.600 0.100 0.000 0.997 27 E CA -0.173 56.312 56.400 0.141 0.000 0.804 27 E CB 1.224 30.982 29.700 0.096 0.000 1.090 27 E HN 0.652 nan 8.360 nan 0.000 0.401 28 V N 7.645 127.632 119.914 0.121 0.000 2.356 28 V HA 0.239 4.359 4.120 0.000 0.000 0.258 28 V C -0.589 175.527 176.094 0.036 0.000 1.065 28 V CA -0.194 62.138 62.300 0.053 0.000 0.935 28 V CB 0.082 31.934 31.823 0.049 0.000 1.061 28 V HN 0.638 nan 8.190 nan 0.000 0.484 29 L N 8.014 129.239 121.223 0.004 0.000 2.272 29 L HA 0.888 5.228 4.340 0.000 0.000 0.289 29 L C 0.715 177.559 176.870 -0.043 0.000 1.032 29 L CA 0.475 55.310 54.840 -0.008 0.000 0.810 29 L CB 1.129 43.185 42.059 -0.004 0.000 1.205 29 L HN 0.881 nan 8.230 nan 0.000 0.422 30 G N 1.950 110.726 108.800 -0.041 0.000 2.347 30 G HA2 -0.072 3.888 3.960 0.000 0.000 0.224 30 G HA3 -0.072 3.888 3.960 0.000 0.000 0.224 30 G C -0.964 173.906 174.900 -0.050 0.000 1.318 30 G CA -0.095 44.964 45.100 -0.068 0.000 1.016 30 G HN 0.398 nan 8.290 nan 0.000 0.469 31 S N 0.193 115.854 115.700 -0.066 0.000 2.062 31 S HA 0.546 5.016 4.470 0.000 0.000 0.163 31 S C -0.365 174.215 174.600 -0.033 0.000 1.612 31 S CA -0.246 57.932 58.200 -0.036 0.000 1.251 31 S CB 0.051 63.233 63.200 -0.029 0.000 1.174 31 S HN 1.058 nan 8.310 nan 0.000 0.428 32 V N 3.045 122.944 119.914 -0.026 0.000 2.406 32 V HA 0.322 4.443 4.120 0.000 0.000 0.272 32 V C 1.344 177.450 176.094 0.021 0.000 1.043 32 V CA -0.147 62.145 62.300 -0.013 0.000 0.915 32 V CB 1.236 33.040 31.823 -0.033 0.000 0.988 32 V HN 0.711 nan 8.190 nan 0.000 0.466 33 S N 3.209 118.927 115.700 0.030 0.000 2.446 33 S HA 0.023 4.493 4.470 0.000 0.000 0.225 33 S C 1.158 175.800 174.600 0.071 0.000 1.016 33 S CA 0.457 58.686 58.200 0.047 0.000 0.943 33 S CB 0.095 63.320 63.200 0.041 0.000 0.786 33 S HN 0.788 nan 8.310 nan 0.000 0.508 34 Q N 0.382 120.225 119.800 0.070 0.000 2.225 34 Q HA 0.427 4.767 4.340 0.000 0.000 0.177 34 Q C 0.736 176.802 176.000 0.110 0.000 1.073 34 Q CA -0.070 55.803 55.803 0.116 0.000 1.134 34 Q CB -0.279 28.520 28.738 0.100 0.000 1.210 34 Q HN 0.386 nan 8.270 nan 0.000 0.599 35 G N -0.828 108.091 108.800 0.198 0.000 2.642 35 G HA2 0.386 4.346 3.960 0.000 0.000 0.291 35 G HA3 0.386 4.346 3.960 0.000 0.000 0.291 35 G C -1.145 173.653 174.900 -0.170 0.000 1.345 35 G CA -0.379 44.671 45.100 -0.083 0.000 1.043 35 G HN 0.587 nan 8.290 nan 0.000 0.528 36 C N -0.138 118.817 119.300 -0.576 0.000 2.355 36 C HA 0.782 5.242 4.460 0.000 0.000 0.332 36 C C 0.314 175.135 174.990 -0.281 0.000 1.255 36 C CA -0.421 58.217 59.018 -0.633 0.000 1.792 36 C CB 0.346 27.239 27.740 -1.412 0.000 2.300 36 C HN 0.557 nan 8.230 nan 0.000 0.515 37 S N 3.602 119.182 115.700 -0.200 0.000 2.501 37 S HA 0.597 5.067 4.470 0.000 0.000 0.301 37 S C -1.452 172.934 174.600 -0.356 0.000 1.096 37 S CA -0.257 57.921 58.200 -0.038 0.000 1.063 37 S CB 0.803 64.098 63.200 0.158 0.000 1.042 37 S HN 0.787 nan 8.310 nan 0.000 0.494 38 W N 3.307 124.469 121.300 -0.229 0.000 2.417 38 W HA 0.662 5.323 4.660 0.001 0.000 0.315 38 W C -0.843 175.415 176.519 -0.435 0.000 1.045 38 W CA -0.541 56.633 57.345 -0.284 0.000 1.221 38 W CB 0.752 30.079 29.460 -0.221 0.000 1.309 38 W HN 0.372 nan 8.180 nan 0.000 0.453 39 L N 4.684 125.685 121.223 -0.369 0.000 2.350 39 L HA 0.791 5.131 4.340 0.000 0.000 0.260 39 L C -0.496 176.045 176.870 -0.548 0.000 1.015 39 L CA -1.244 53.262 54.840 -0.556 0.000 0.821 39 L CB 1.445 43.081 42.059 -0.705 0.000 1.370 39 L HN 0.416 nan 8.230 nan 0.000 0.416 40 F N -0.309 119.397 119.950 -0.407 0.000 2.817 40 F HA 0.671 5.198 4.527 0.000 0.000 0.317 40 F C -2.049 173.766 175.800 0.025 0.000 1.168 40 F CA -0.759 57.121 58.000 -0.200 0.000 0.911 40 F CB 1.699 40.125 39.000 -0.957 0.000 1.337 40 F HN 0.593 nan 8.300 nan 0.000 0.464 41 Q N 1.922 121.912 119.800 0.317 0.000 2.268 41 Q HA 0.488 4.828 4.340 0.000 0.000 0.266 41 Q C -1.805 174.472 176.000 0.463 0.000 1.006 41 Q CA -0.858 55.047 55.803 0.171 0.000 0.824 41 Q CB 2.797 31.648 28.738 0.188 0.000 1.306 41 Q HN 0.896 nan 8.270 nan 0.000 0.424 42 N N 1.589 120.516 118.700 0.379 0.000 2.297 42 N HA 0.143 4.883 4.740 0.000 0.000 0.173 42 N C 0.875 176.507 175.510 0.204 0.000 1.566 42 N CA -0.001 53.262 53.050 0.356 0.000 1.092 42 N CB -0.352 38.405 38.487 0.449 0.000 1.459 42 N HN 0.474 nan 8.380 nan 0.000 0.310 43 S N 1.251 117.049 115.700 0.163 0.000 2.563 43 S HA -0.172 4.298 4.470 0.000 0.000 0.225 43 S C 1.083 175.734 174.600 0.085 0.000 1.146 43 S CA 2.174 60.437 58.200 0.104 0.000 1.500 43 S CB -1.171 62.078 63.200 0.082 0.000 1.099 43 S HN 0.695 nan 8.310 nan 0.000 0.393 44 S N 1.428 117.169 115.700 0.068 0.000 3.737 44 S HA 0.195 4.666 4.470 0.000 0.000 0.182 44 S C 0.064 174.691 174.600 0.046 0.000 1.072 44 S CA 0.273 58.502 58.200 0.048 0.000 1.014 44 S CB -1.153 62.069 63.200 0.037 0.000 1.471 44 S HN 0.848 nan 8.310 nan 0.000 0.447 45 S N -0.252 115.485 115.700 0.062 0.000 2.413 45 S HA 0.446 4.916 4.470 0.000 0.000 0.170 45 S C 0.285 174.928 174.600 0.072 0.000 1.294 45 S CA -0.940 57.297 58.200 0.063 0.000 1.201 45 S CB 0.961 64.210 63.200 0.082 0.000 1.328 45 S HN 0.163 nan 8.310 nan 0.000 0.418 46 K N 1.621 122.052 120.400 0.051 0.000 2.242 46 K HA 0.394 4.714 4.320 0.000 0.000 0.200 46 K C 0.562 177.184 176.600 0.037 0.000 1.050 46 K CA 0.611 56.927 56.287 0.048 0.000 0.981 46 K CB -0.153 32.368 32.500 0.036 0.000 0.795 46 K HN 0.623 nan 8.250 nan 0.000 0.477 47 L N 1.936 123.175 121.223 0.027 0.000 2.358 47 L HA 0.318 4.658 4.340 0.000 0.000 0.268 47 L C -2.208 174.669 176.870 0.012 0.000 1.032 47 L CA -2.442 52.405 54.840 0.012 0.000 0.805 47 L CB 0.850 42.912 42.059 0.004 0.000 1.253 47 L HN -0.169 nan 8.230 nan 0.000 0.452 48 P HA -0.023 nan 4.420 nan 0.000 0.257 48 P C -1.165 176.134 177.300 -0.002 0.000 1.227 48 P CA 0.209 63.299 63.100 -0.016 0.000 0.981 48 P CB 0.130 31.795 31.700 -0.059 0.000 1.044 49 Q N 4.221 124.033 119.800 0.019 0.000 2.674 49 Q HA 0.296 4.636 4.340 0.000 0.000 0.249 49 Q C -2.367 173.638 176.000 0.008 0.000 1.011 49 Q CA -1.716 54.093 55.803 0.011 0.000 0.734 49 Q CB 1.949 30.689 28.738 0.003 0.000 1.201 49 Q HN 0.394 nan 8.270 nan 0.000 0.498 50 P HA 0.149 nan 4.420 nan 0.000 0.275 50 P C -0.516 176.759 177.300 -0.042 0.000 1.227 50 P CA -0.044 63.094 63.100 0.064 0.000 0.781 50 P CB 0.962 32.806 31.700 0.239 0.000 0.906 51 T N -0.142 114.297 114.554 -0.192 0.000 2.881 51 T HA 0.364 4.714 4.350 0.000 0.000 0.291 51 T C -0.255 174.334 174.700 -0.184 0.000 0.990 51 T CA -0.805 61.176 62.100 -0.198 0.000 0.976 51 T CB 0.294 68.964 68.868 -0.329 0.000 0.970 51 T HN 0.227 nan 8.240 nan 0.000 0.438 52 F N 4.156 124.010 119.950 -0.161 0.000 2.623 52 F HA 0.286 4.813 4.527 0.000 0.000 0.383 52 F C 0.603 176.332 175.800 -0.118 0.000 1.077 52 F CA 0.255 58.179 58.000 -0.127 0.000 1.268 52 F CB 0.489 39.441 39.000 -0.081 0.000 1.053 52 F HN 0.461 nan 8.300 nan 0.000 0.571 53 V N 5.117 124.443 119.914 -0.980 0.000 2.939 53 V HA 0.203 4.323 4.120 0.000 0.000 0.228 53 V C 0.043 175.523 176.094 -1.024 0.000 1.162 53 V CA 0.705 62.547 62.300 -0.762 0.000 1.222 53 V CB 0.230 31.771 31.823 -0.471 0.000 1.053 53 V HN 0.605 nan 8.190 nan 0.000 0.504 54 V N -0.992 118.276 119.914 -1.078 0.000 3.147 54 V HA 0.568 4.688 4.120 0.000 0.000 0.306 54 V C -1.609 174.295 176.094 -0.317 0.000 1.209 54 V CA -0.811 61.013 62.300 -0.793 0.000 1.023 54 V CB 2.282 33.580 31.823 -0.875 0.000 1.059 54 V HN 0.346 nan 8.190 nan 0.000 0.435 55 Y N 2.567 122.798 120.300 -0.115 0.000 2.373 55 Y HA 0.804 5.354 4.550 -0.000 0.000 0.336 55 Y C -0.782 175.097 175.900 -0.035 0.000 0.979 55 Y CA -1.289 56.858 58.100 0.078 0.000 1.080 55 Y CB 2.168 40.782 38.460 0.258 0.000 1.190 55 Y HN 0.702 nan 8.280 nan 0.000 0.446 56 M N 6.263 125.444 119.600 -0.698 0.000 2.125 56 M HA 0.602 5.082 4.480 0.000 0.000 0.321 56 M C -0.184 175.641 176.300 -0.792 0.000 0.983 56 M CA -0.822 54.163 55.300 -0.526 0.000 0.934 56 M CB 1.504 34.129 32.600 0.040 0.000 1.542 56 M HN 0.875 nan 8.290 nan 0.000 0.424 57 A N 2.025 124.404 122.820 -0.734 0.000 2.483 57 A HA 0.309 4.630 4.320 0.000 0.000 0.238 57 A C 1.021 178.499 177.584 -0.175 0.000 1.070 57 A CA 0.147 51.893 52.037 -0.484 0.000 0.770 57 A CB 0.261 18.948 19.000 -0.521 0.000 1.008 57 A HN 0.980 nan 8.150 nan 0.000 0.497 58 S N 1.224 116.918 115.700 -0.009 0.000 2.387 58 S HA -0.093 4.378 4.470 0.000 0.000 0.221 58 S C 1.857 176.490 174.600 0.053 0.000 1.041 58 S CA 1.116 59.383 58.200 0.112 0.000 0.959 58 S CB -0.679 62.611 63.200 0.150 0.000 0.843 58 S HN 0.703 nan 8.310 nan 0.000 0.488 59 S N 2.533 118.292 115.700 0.099 0.000 2.351 59 S HA -0.056 4.414 4.470 0.000 0.000 0.220 59 S C 1.058 175.773 174.600 0.192 0.000 1.035 59 S CA 1.359 59.661 58.200 0.169 0.000 1.031 59 S CB -0.690 62.678 63.200 0.279 0.000 0.928 59 S HN 0.913 nan 8.310 nan 0.000 0.433 60 H N 0.107 119.191 119.070 0.024 0.000 2.896 60 H HA 0.479 5.035 4.556 0.000 0.000 0.318 60 H C -1.093 174.242 175.328 0.012 0.000 1.409 60 H CA -1.267 54.792 56.048 0.019 0.000 1.328 60 H CB 0.050 29.828 29.762 0.027 0.000 1.940 60 H HN -0.040 nan 8.280 nan 0.000 0.665 61 N N 1.030 119.708 118.700 -0.038 0.000 3.083 61 N HA 0.126 4.866 4.740 0.000 0.000 0.260 61 N C -0.669 174.789 175.510 -0.087 0.000 1.163 61 N CA -0.010 52.986 53.050 -0.089 0.000 1.060 61 N CB 0.490 38.975 38.487 -0.004 0.000 1.345 61 N HN 0.454 nan 8.380 nan 0.000 0.515 62 K N 2.137 122.380 120.400 -0.261 0.000 2.507 62 K HA 0.484 4.804 4.320 0.000 0.000 0.251 62 K C -1.317 175.211 176.600 -0.120 0.000 0.943 62 K CA -0.499 55.730 56.287 -0.095 0.000 0.794 62 K CB 1.391 33.912 32.500 0.035 0.000 1.188 62 K HN 0.155 nan 8.250 nan 0.000 0.428 63 I N 2.910 123.468 120.570 -0.020 0.000 2.466 63 I HA 0.258 4.428 4.170 0.000 0.000 0.289 63 I C -0.697 175.430 176.117 0.017 0.000 1.026 63 I CA -0.798 60.456 61.300 -0.076 0.000 1.078 63 I CB 2.404 40.341 38.000 -0.106 0.000 1.249 63 I HN 0.512 nan 8.210 nan 0.000 0.429 64 T N 4.296 118.871 114.554 0.034 0.000 2.772 64 T HA 0.359 4.709 4.350 0.000 0.000 0.288 64 T C -0.636 174.148 174.700 0.141 0.000 0.994 64 T CA -0.419 61.791 62.100 0.183 0.000 0.951 64 T CB 0.453 69.487 68.868 0.278 0.000 0.933 64 T HN 0.303 nan 8.240 nan 0.000 0.447 65 W N 1.433 122.861 121.300 0.214 0.000 2.116 65 W HA 0.406 5.066 4.660 0.001 0.000 0.374 65 W C 0.773 177.433 176.519 0.234 0.000 1.445 65 W CA -0.644 56.787 57.345 0.143 0.000 1.582 65 W CB 0.315 29.819 29.460 0.074 0.000 1.263 65 W HN 0.545 nan 8.180 nan 0.000 0.683 66 D N 0.429 121.066 120.400 0.396 0.000 2.443 66 D HA -0.107 4.533 4.640 0.000 0.000 0.239 66 D C 1.084 177.546 176.300 0.269 0.000 1.136 66 D CA 0.387 54.589 54.000 0.336 0.000 0.879 66 D CB 0.821 41.720 40.800 0.165 0.000 1.195 66 D HN 0.518 nan 8.370 nan 0.000 0.443 67 E N 1.842 122.175 120.200 0.222 0.000 2.492 67 E HA -0.230 4.120 4.350 0.000 0.000 0.204 67 E C 0.966 177.631 176.600 0.108 0.000 1.073 67 E CA 0.927 57.411 56.400 0.140 0.000 0.887 67 E CB 0.228 29.986 29.700 0.096 0.000 0.813 67 E HN 0.354 nan 8.360 nan 0.000 0.562 68 K N -1.089 119.381 120.400 0.115 0.000 2.826 68 K HA 0.032 4.352 4.320 0.000 0.000 0.195 68 K C 1.463 178.114 176.600 0.085 0.000 1.516 68 K CA -0.258 56.080 56.287 0.085 0.000 1.213 68 K CB 0.095 32.637 32.500 0.071 0.000 1.762 68 K HN 0.064 nan 8.250 nan 0.000 0.583 69 L N 2.998 124.285 121.223 0.107 0.000 2.556 69 L HA -0.156 4.184 4.340 0.000 0.000 0.230 69 L C 1.844 178.744 176.870 0.050 0.000 1.163 69 L CA 1.375 56.277 54.840 0.103 0.000 0.819 69 L CB -1.664 40.476 42.059 0.135 0.000 0.939 69 L HN 0.426 nan 8.230 nan 0.000 0.452 70 N N -0.013 118.730 118.700 0.072 0.000 2.094 70 N HA -0.140 4.600 4.740 0.000 0.000 0.191 70 N C 0.606 176.087 175.510 -0.049 0.000 1.023 70 N CA 1.040 54.102 53.050 0.021 0.000 0.857 70 N CB 0.263 38.798 38.487 0.080 0.000 1.013 70 N HN 0.380 nan 8.380 nan 0.000 0.426 71 S N -0.493 115.199 115.700 -0.014 0.000 2.429 71 S HA 0.349 4.819 4.470 0.000 0.000 0.302 71 S C 0.015 174.598 174.600 -0.028 0.000 1.115 71 S CA -0.579 57.605 58.200 -0.027 0.000 1.095 71 S CB 1.684 64.882 63.200 -0.005 0.000 0.987 71 S HN 0.281 nan 8.310 nan 0.000 0.474 72 S N 1.774 117.443 115.700 -0.051 0.000 4.064 72 S HA -0.145 4.326 4.470 0.000 0.000 0.405 72 S C 0.095 174.665 174.600 -0.049 0.000 0.923 72 S CA 0.314 58.487 58.200 -0.046 0.000 1.172 72 S CB -1.705 61.483 63.200 -0.021 0.000 0.833 72 S HN 1.152 nan 8.310 nan 0.000 0.528 73 K N 1.648 121.985 120.400 -0.106 0.000 2.448 73 K HA 0.388 4.708 4.320 0.000 0.000 0.278 73 K C 1.206 177.757 176.600 -0.082 0.000 1.009 73 K CA 0.156 56.366 56.287 -0.128 0.000 0.995 73 K CB 0.229 32.523 32.500 -0.343 0.000 0.917 73 K HN 0.521 nan 8.250 nan 0.000 0.481 74 L N -1.150 120.065 121.223 -0.012 0.000 2.858 74 L HA 0.449 4.789 4.340 0.000 0.000 0.251 74 L C -0.609 176.049 176.870 -0.355 0.000 1.149 74 L CA -0.752 53.980 54.840 -0.180 0.000 0.955 74 L CB -0.001 41.927 42.059 -0.219 0.000 1.289 74 L HN 0.409 nan 8.230 nan 0.000 0.542 75 F N -0.040 119.857 119.950 -0.087 0.000 2.575 75 F HA 0.771 5.299 4.527 0.001 0.000 0.330 75 F C 0.453 176.230 175.800 -0.039 0.000 1.056 75 F CA -0.634 57.368 58.000 0.002 0.000 0.964 75 F CB 2.111 41.237 39.000 0.210 0.000 1.258 75 F HN -0.204 nan 8.300 nan 0.000 0.484 76 S N -0.042 115.870 115.700 0.353 0.000 2.588 76 S HA 0.934 5.404 4.470 0.000 0.000 0.275 76 S C -1.336 173.527 174.600 0.438 0.000 1.130 76 S CA -0.753 57.643 58.200 0.326 0.000 0.855 76 S CB 2.141 65.408 63.200 0.111 0.000 1.116 76 S HN 0.870 nan 8.310 nan 0.000 0.472 77 A N 1.641 124.704 122.820 0.406 0.000 2.610 77 A HA 0.957 5.277 4.320 0.000 0.000 0.291 77 A C -1.322 176.344 177.584 0.137 0.000 1.086 77 A CA -0.824 51.326 52.037 0.188 0.000 0.677 77 A CB 1.591 20.606 19.000 0.024 0.000 1.278 77 A HN 1.323 nan 8.150 nan 0.000 0.414 78 M N -0.262 119.378 119.600 0.066 0.000 2.860 78 M HA 0.539 5.019 4.480 0.000 0.000 0.270 78 M C -1.487 174.802 176.300 -0.018 0.000 0.988 78 M CA -0.576 54.742 55.300 0.031 0.000 0.807 78 M CB 1.366 33.985 32.600 0.032 0.000 1.708 78 M HN 0.725 nan 8.290 nan 0.000 0.558 79 R N 1.856 122.305 120.500 -0.085 0.000 2.202 79 R HA 0.441 4.781 4.340 0.000 0.000 0.334 79 R C -1.123 175.088 176.300 -0.149 0.000 1.036 79 R CA -0.039 55.933 56.100 -0.214 0.000 0.878 79 R CB 0.814 30.947 30.300 -0.279 0.000 1.067 79 R HN 0.779 nan 8.270 nan 0.000 0.457 80 D N 1.896 122.213 120.400 -0.140 0.000 2.312 80 D HA 0.079 4.720 4.640 0.000 0.000 0.248 80 D C -0.435 175.810 176.300 -0.092 0.000 1.086 80 D CA -0.247 53.707 54.000 -0.077 0.000 0.948 80 D CB 1.093 41.878 40.800 -0.026 0.000 1.162 80 D HN 0.564 nan 8.370 nan 0.000 0.446 81 T N 1.786 116.307 114.554 -0.056 0.000 2.750 81 T HA 0.049 4.400 4.350 0.000 0.000 0.277 81 T C 0.222 174.895 174.700 -0.045 0.000 0.996 81 T CA -0.353 61.718 62.100 -0.048 0.000 1.195 81 T CB -0.352 68.499 68.868 -0.029 0.000 0.963 81 T HN 0.656 nan 8.240 nan 0.000 0.516 82 N N 3.759 122.428 118.700 -0.051 0.000 2.695 82 N HA -0.253 4.487 4.740 0.000 0.000 0.281 82 N C 0.499 175.991 175.510 -0.030 0.000 1.648 82 N CA 1.119 54.148 53.050 -0.035 0.000 1.250 82 N CB -1.193 37.283 38.487 -0.018 0.000 0.876 82 N HN 1.202 nan 8.380 nan 0.000 0.473 83 N N -0.691 117.994 118.700 -0.025 0.000 2.666 83 N HA -0.330 4.410 4.740 0.000 0.000 0.248 83 N C -1.138 174.411 175.510 0.065 0.000 1.118 83 N CA 1.052 54.126 53.050 0.038 0.000 0.722 83 N CB -0.666 37.859 38.487 0.063 0.000 1.050 83 N HN 0.489 nan 8.380 nan 0.000 0.550 84 K N 0.486 120.838 120.400 -0.081 0.000 2.207 84 K HA 0.407 4.727 4.320 0.000 0.000 0.255 84 K C -0.999 175.462 176.600 -0.231 0.000 0.941 84 K CA -0.454 55.822 56.287 -0.018 0.000 0.825 84 K CB 0.995 33.492 32.500 -0.005 0.000 1.119 84 K HN 0.190 nan 8.250 nan 0.000 0.430 85 Y N -0.125 120.267 120.300 0.152 0.000 2.322 85 Y HA 0.249 4.799 4.550 0.000 0.000 0.324 85 Y C -0.478 175.642 175.900 0.366 0.000 1.027 85 Y CA -0.902 57.337 58.100 0.232 0.000 1.179 85 Y CB 2.091 40.695 38.460 0.239 0.000 1.136 85 Y HN 0.217 nan 8.280 nan 0.000 0.449 86 V N 6.418 126.503 119.914 0.285 0.000 2.357 86 V HA 0.538 4.658 4.120 0.000 0.000 0.284 86 V C -1.306 174.725 176.094 -0.104 0.000 1.018 86 V CA -0.753 61.624 62.300 0.129 0.000 0.841 86 V CB 1.214 33.081 31.823 0.072 0.000 0.991 86 V HN 0.602 nan 8.190 nan 0.000 0.437 87 L N 6.954 127.865 121.223 -0.520 0.000 2.283 87 L HA 0.601 4.941 4.340 0.000 0.000 0.281 87 L C 0.053 176.713 176.870 -0.350 0.000 1.033 87 L CA 0.552 54.963 54.840 -0.715 0.000 0.848 87 L CB 1.316 42.316 42.059 -1.764 0.000 1.226 87 L HN 0.762 nan 8.230 nan 0.000 0.429 88 T N 5.396 119.879 114.554 -0.120 0.000 2.749 88 T HA 0.561 4.911 4.350 0.000 0.000 0.287 88 T C -0.236 174.425 174.700 -0.064 0.000 0.970 88 T CA -0.546 61.502 62.100 -0.087 0.000 0.980 88 T CB 0.209 69.046 68.868 -0.050 0.000 0.924 88 T HN 0.395 nan 8.240 nan 0.000 0.456 89 L N 6.059 127.191 121.223 -0.151 0.000 2.371 89 L HA 0.401 4.741 4.340 0.000 0.000 0.272 89 L C 1.762 178.506 176.870 -0.210 0.000 1.124 89 L CA 0.214 54.884 54.840 -0.283 0.000 0.816 89 L CB 0.329 42.180 42.059 -0.348 0.000 1.129 89 L HN 0.743 nan 8.230 nan 0.000 0.448 90 N N 1.641 120.198 118.700 -0.238 0.000 2.105 90 N HA -0.017 4.723 4.740 0.000 0.000 0.190 90 N C -0.063 175.367 175.510 -0.134 0.000 1.066 90 N CA 0.983 53.939 53.050 -0.157 0.000 0.861 90 N CB 0.132 38.528 38.487 -0.153 0.000 1.048 90 N HN 0.461 nan 8.380 nan 0.000 0.442 91 K N 0.830 121.143 120.400 -0.146 0.000 2.244 91 K HA 0.163 4.483 4.320 0.000 0.000 0.260 91 K C -1.074 175.469 176.600 -0.095 0.000 0.951 91 K CA -0.477 55.754 56.287 -0.094 0.000 0.826 91 K CB 1.460 33.907 32.500 -0.087 0.000 1.108 91 K HN 0.101 nan 8.250 nan 0.000 0.433 92 F N 3.297 123.141 119.950 -0.176 0.000 2.625 92 F HA 0.035 4.562 4.527 -0.000 0.000 0.373 92 F C -0.163 175.554 175.800 -0.139 0.000 1.158 92 F CA 0.016 57.907 58.000 -0.182 0.000 1.354 92 F CB -0.560 38.341 39.000 -0.166 0.000 1.692 92 F HN 0.307 nan 8.300 nan 0.000 0.634 93 S N 2.480 117.964 115.700 -0.358 0.000 2.600 93 S HA 0.035 4.505 4.470 0.000 0.000 0.265 93 S C 1.497 175.796 174.600 -0.502 0.000 1.325 93 S CA -0.752 57.255 58.200 -0.322 0.000 1.002 93 S CB 0.881 63.960 63.200 -0.202 0.000 0.921 93 S HN 0.531 nan 8.310 nan 0.000 0.554 94 K N 1.399 121.596 120.400 -0.339 0.000 2.281 94 K HA -0.158 4.162 4.320 0.000 0.000 0.203 94 K C 0.634 177.095 176.600 -0.233 0.000 1.046 94 K CA 1.359 57.463 56.287 -0.306 0.000 0.938 94 K CB -0.558 31.853 32.500 -0.147 0.000 0.737 94 K HN 0.507 nan 8.250 nan 0.000 0.458 95 E N 1.424 121.514 120.200 -0.182 0.000 2.533 95 E HA -0.126 4.224 4.350 0.000 0.000 0.203 95 E C -0.008 176.572 176.600 -0.033 0.000 1.101 95 E CA 0.908 57.270 56.400 -0.064 0.000 0.894 95 E CB -0.371 29.306 29.700 -0.038 0.000 0.843 95 E HN 0.816 nan 8.360 nan 0.000 0.552 96 N N -1.151 117.429 118.700 -0.200 0.000 2.453 96 N HA -0.040 4.700 4.740 0.000 0.000 0.267 96 N C -0.958 174.427 175.510 -0.207 0.000 1.482 96 N CA -0.304 52.636 53.050 -0.184 0.000 0.841 96 N CB 0.048 38.359 38.487 -0.293 0.000 1.408 96 N HN -0.058 nan 8.380 nan 0.000 0.490 97 E N 0.656 120.757 120.200 -0.165 0.000 1.993 97 E HA 0.545 4.895 4.350 0.000 0.000 0.271 97 E C -0.391 176.278 176.600 0.114 0.000 1.008 97 E CA -0.496 55.883 56.400 -0.036 0.000 0.814 97 E CB 0.055 29.697 29.700 -0.097 0.000 1.098 97 E HN 0.539 nan 8.360 nan 0.000 0.407 98 G N 3.135 112.038 108.800 0.172 0.000 2.588 98 G HA2 0.204 4.164 3.960 0.000 0.000 0.281 98 G HA3 0.204 4.164 3.960 0.000 0.000 0.281 98 G C -1.810 173.159 174.900 0.116 0.000 1.223 98 G CA -0.710 44.497 45.100 0.179 0.000 0.871 98 G HN 0.337 nan 8.290 nan 0.000 0.492 99 Y N -0.100 120.526 120.300 0.545 0.000 2.341 99 Y HA 0.709 5.259 4.550 0.000 0.000 0.337 99 Y C -0.683 175.697 175.900 0.800 0.000 1.014 99 Y CA -0.501 57.927 58.100 0.547 0.000 1.111 99 Y CB 1.729 40.398 38.460 0.347 0.000 1.194 99 Y HN 0.381 nan 8.280 nan 0.000 0.462 100 Y N 3.280 123.931 120.300 0.585 0.000 2.549 100 Y HA 0.687 5.237 4.550 0.000 0.000 0.339 100 Y C -0.631 175.707 175.900 0.730 0.000 1.053 100 Y CA -2.166 56.298 58.100 0.607 0.000 1.105 100 Y CB 1.712 40.430 38.460 0.430 0.000 1.258 100 Y HN 0.481 nan 8.280 nan 0.000 0.478 101 F N -0.886 119.358 119.950 0.491 0.000 2.680 101 F HA 0.575 5.101 4.527 -0.000 0.000 0.315 101 F C -1.307 174.502 175.800 0.014 0.000 1.099 101 F CA -1.999 56.158 58.000 0.262 0.000 1.033 101 F CB -0.254 38.877 39.000 0.220 0.000 1.285 101 F HN 0.556 nan 8.300 nan 0.000 0.457 102 c N 0.626 119.041 118.600 -0.308 0.000 2.382 102 c HA 0.909 5.479 4.570 0.000 0.000 0.363 102 c C 0.213 174.139 174.090 -0.273 0.000 1.213 102 c CA -0.651 55.226 56.329 -0.754 0.000 2.363 102 c CB 0.974 42.728 42.510 -1.260 0.000 2.397 102 c HN 1.070 nan 8.230 nan 0.000 0.573 103 S N -0.058 115.449 115.700 -0.323 0.000 2.541 103 S HA 0.819 5.289 4.470 0.000 0.000 0.280 103 S C -0.901 173.559 174.600 -0.233 0.000 1.112 103 S CA -0.429 57.636 58.200 -0.225 0.000 0.925 103 S CB 1.400 64.455 63.200 -0.241 0.000 1.067 103 S HN 1.781 nan 8.310 nan 0.000 0.479 104 V N 2.420 122.226 119.914 -0.178 0.000 2.709 104 V HA 0.691 4.811 4.120 0.000 0.000 0.308 104 V C -0.870 175.217 176.094 -0.012 0.000 1.062 104 V CA -0.807 61.431 62.300 -0.103 0.000 0.901 104 V CB 1.473 33.235 31.823 -0.101 0.000 1.003 104 V HN 0.836 nan 8.190 nan 0.000 0.425 105 I N 3.116 123.682 120.570 -0.007 0.000 2.339 105 I HA 0.538 4.708 4.170 0.000 0.000 0.290 105 I C 0.094 176.268 176.117 0.095 0.000 0.994 105 I CA -0.099 61.211 61.300 0.016 0.000 1.191 105 I CB 1.823 39.782 38.000 -0.069 0.000 1.343 105 I HN 0.767 nan 8.210 nan 0.000 0.458 106 S N 5.321 121.162 115.700 0.236 0.000 2.596 106 S HA 0.364 4.834 4.470 0.000 0.000 0.318 106 S C -0.044 174.663 174.600 0.179 0.000 1.097 106 S CA -0.483 57.837 58.200 0.200 0.000 1.080 106 S CB 0.108 63.411 63.200 0.173 0.000 0.991 106 S HN 0.790 nan 8.310 nan 0.000 0.471 107 N N 2.969 121.717 118.700 0.081 0.000 2.738 107 N HA -0.168 4.572 4.740 0.000 0.000 0.249 107 N C -0.084 175.440 175.510 0.022 0.000 1.047 107 N CA 0.676 53.757 53.050 0.050 0.000 0.707 107 N CB -1.323 37.203 38.487 0.065 0.000 0.937 107 N HN 0.660 nan 8.380 nan 0.000 0.545 108 S N -2.568 113.129 115.700 -0.005 0.000 3.635 108 S HA -0.163 4.307 4.470 0.000 0.000 0.328 108 S C -0.266 174.277 174.600 -0.096 0.000 1.135 108 S CA 0.886 59.058 58.200 -0.047 0.000 0.942 108 S CB -0.822 62.355 63.200 -0.038 0.000 0.930 108 S HN 0.436 nan 8.310 nan 0.000 0.512 109 V N 1.842 121.671 119.914 -0.141 0.000 2.482 109 V HA 0.377 4.497 4.120 0.000 0.000 0.295 109 V C 0.223 175.973 176.094 -0.573 0.000 1.026 109 V CA -0.482 61.591 62.300 -0.377 0.000 0.856 109 V CB 1.769 33.278 31.823 -0.524 0.000 1.001 109 V HN 0.472 nan 8.190 nan 0.000 0.424 110 M N 5.421 124.736 119.600 -0.475 0.000 2.251 110 M HA 0.362 4.842 4.480 0.000 0.000 0.346 110 M C -1.295 174.608 176.300 -0.662 0.000 1.499 110 M CA 0.300 55.292 55.300 -0.513 0.000 1.128 110 M CB 0.122 32.447 32.600 -0.459 0.000 1.809 110 M HN 0.538 nan 8.290 nan 0.000 0.464 111 Y N 3.580 123.662 120.300 -0.363 0.000 2.334 111 Y HA 0.463 5.012 4.550 -0.001 0.000 0.336 111 Y C -0.590 175.129 175.900 -0.301 0.000 0.960 111 Y CA -0.579 57.391 58.100 -0.217 0.000 1.164 111 Y CB 0.657 39.050 38.460 -0.111 0.000 1.155 111 Y HN 0.438 nan 8.280 nan 0.000 0.478 112 F N 0.659 120.691 119.950 0.137 0.000 2.399 112 F HA 0.494 5.021 4.527 0.000 0.000 0.328 112 F C 1.108 176.974 175.800 0.111 0.000 1.084 112 F CA -0.745 57.337 58.000 0.138 0.000 1.053 112 F CB 1.263 40.332 39.000 0.115 0.000 1.209 112 F HN 0.496 nan 8.300 nan 0.000 0.502 113 S N 0.249 116.141 115.700 0.320 0.000 2.154 113 S HA 0.459 4.929 4.470 0.000 0.000 0.201 113 S C -0.153 174.565 174.600 0.198 0.000 1.305 113 S CA -0.487 57.837 58.200 0.207 0.000 1.238 113 S CB -0.040 63.250 63.200 0.149 0.000 0.810 113 S HN 0.455 nan 8.310 nan 0.000 0.411 114 S N 0.258 116.074 115.700 0.193 0.000 2.532 114 S HA 0.490 4.960 4.470 0.000 0.000 0.299 114 S C -0.887 173.831 174.600 0.197 0.000 1.105 114 S CA -0.650 57.634 58.200 0.139 0.000 1.018 114 S CB 1.639 64.911 63.200 0.119 0.000 1.021 114 S HN 0.682 nan 8.310 nan 0.000 0.483 115 V N 5.645 125.617 119.914 0.097 0.000 2.434 115 V HA 0.192 4.312 4.120 0.000 0.000 0.281 115 V C -0.245 176.031 176.094 0.303 0.000 1.005 115 V CA 0.209 62.623 62.300 0.190 0.000 1.089 115 V CB -0.135 31.655 31.823 -0.054 0.000 0.978 115 V HN 0.642 nan 8.190 nan 0.000 0.474 116 V N 6.555 126.722 119.914 0.422 0.000 2.347 116 V HA 0.600 4.720 4.120 0.000 0.000 0.280 116 V C -2.345 173.972 176.094 0.372 0.000 1.021 116 V CA -2.370 60.136 62.300 0.342 0.000 0.847 116 V CB 1.295 33.273 31.823 0.258 0.000 0.990 116 V HN 0.762 nan 8.190 nan 0.000 0.444 117 P HA 0.153 nan 4.420 nan 0.000 0.252 117 P C 0.247 177.482 177.300 -0.108 0.000 1.727 117 P CA -0.012 63.058 63.100 -0.050 0.000 1.134 117 P CB 0.664 32.346 31.700 -0.030 0.000 1.876 118 V N 2.394 122.234 119.914 -0.123 0.000 2.157 118 V HA 0.135 4.255 4.120 0.000 0.000 0.241 118 V C 0.596 176.610 176.094 -0.133 0.000 1.349 118 V CA 0.137 62.313 62.300 -0.207 0.000 1.319 118 V CB -1.278 30.353 31.823 -0.320 0.000 1.421 118 V HN 0.162 nan 8.190 nan 0.000 0.501 119 L N 2.210 123.348 121.223 -0.141 0.000 2.657 119 L HA 0.521 4.861 4.340 0.000 0.000 0.152 119 L C 0.862 177.688 176.870 -0.073 0.000 1.773 119 L CA -0.358 54.467 54.840 -0.024 0.000 3.024 119 L CB 0.240 42.259 42.059 -0.066 0.000 3.023 119 L HN 0.718 nan 8.230 nan 0.000 0.780 120 Q N 0.398 120.186 119.800 -0.020 0.000 2.943 120 Q HA 0.294 4.634 4.340 0.000 0.000 0.328 120 Q C -1.200 174.781 176.000 -0.032 0.000 0.934 120 Q CA -0.622 55.165 55.803 -0.027 0.000 0.782 120 Q CB 1.943 30.729 28.738 0.079 0.000 1.470 120 Q HN 0.613 nan 8.270 nan 0.000 0.503 121 K N -0.820 119.567 120.400 -0.021 0.000 2.608 121 K HA 0.391 4.711 4.320 0.000 0.000 0.214 121 K C 0.288 176.886 176.600 -0.003 0.000 1.469 121 K CA 0.219 56.497 56.287 -0.015 0.000 1.012 121 K CB 0.936 33.417 32.500 -0.031 0.000 1.211 121 K HN 0.321 nan 8.250 nan 0.000 0.627 122 V N 0.000 119.917 119.914 0.004 0.000 2.409 122 V HA 0.000 4.120 4.120 0.000 0.000 0.244 122 V CA 0.000 62.307 62.300 0.012 0.000 1.235 122 V CB 0.000 31.833 31.823 0.017 0.000 1.184 122 V HN 0.000 nan 8.190 nan 0.000 0.556