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 1pkq_1_J DATA FIRST_RESID 1 DATA SEQUENCE GQFRVIGPGH PIRALVGDEA ELPcRISPGK NATGMEVGWY RSPFSRVVHL DATA SEQUENCE YRNGKDQDAE QAPEYRGRTE LLKESIGEGK VALRIQNVRF SDEGGYTcFF DATA SEQUENCE RDHSYQEEAA VELKVEDP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.760 174.900 -0.234 0.000 0.946 1 G CA 0.000 45.034 45.100 -0.110 0.000 0.502 2 Q N 1.478 120.974 119.800 -0.507 0.000 2.520 2 Q HA 0.287 4.627 4.340 -0.000 0.000 0.320 2 Q C -0.743 175.014 176.000 -0.406 0.000 1.104 2 Q CA 0.609 55.873 55.803 -0.898 0.000 1.062 2 Q CB -0.241 28.183 28.738 -0.523 0.000 1.005 2 Q HN 0.496 nan 8.270 nan 0.000 0.390 3 F N -0.249 119.579 119.950 -0.204 0.000 2.546 3 F HA 0.620 5.147 4.527 0.000 0.000 0.320 3 F C -0.439 175.443 175.800 0.136 0.000 1.076 3 F CA -1.712 56.288 58.000 -0.001 0.000 0.928 3 F CB 1.055 40.043 39.000 -0.021 0.000 1.189 3 F HN 0.245 nan 8.300 nan 0.000 0.465 4 R N 2.039 122.705 120.500 0.275 0.000 2.404 4 R HA 0.712 5.052 4.340 -0.000 0.000 0.291 4 R C -1.714 174.711 176.300 0.208 0.000 1.025 4 R CA -0.608 55.602 56.100 0.183 0.000 0.991 4 R CB 1.491 31.848 30.300 0.095 0.000 1.053 4 R HN 0.765 nan 8.270 nan 0.000 0.479 5 V N 6.436 126.443 119.914 0.154 0.000 2.439 5 V HA 0.370 4.490 4.120 -0.000 0.000 0.282 5 V C 0.086 176.200 176.094 0.034 0.000 1.039 5 V CA -0.445 61.900 62.300 0.075 0.000 0.913 5 V CB 1.428 33.323 31.823 0.121 0.000 0.983 5 V HN 0.665 nan 8.190 nan 0.000 0.460 6 I N 3.734 124.301 120.570 -0.006 0.000 2.509 6 I HA 0.736 4.906 4.170 -0.000 0.000 0.293 6 I C 0.604 176.734 176.117 0.020 0.000 1.020 6 I CA -0.295 61.010 61.300 0.009 0.000 1.088 6 I CB 2.056 40.056 38.000 0.001 0.000 1.267 6 I HN 0.708 nan 8.210 nan 0.000 0.430 7 G N 4.071 112.888 108.800 0.027 0.000 3.108 7 G HA2 0.535 4.495 3.960 -0.000 0.000 0.268 7 G HA3 0.535 4.495 3.960 -0.000 0.000 0.268 7 G C -2.142 172.750 174.900 -0.013 0.000 1.361 7 G CA -1.164 43.959 45.100 0.038 0.000 1.047 7 G HN 0.372 nan 8.290 nan 0.000 0.540 8 P HA -0.124 nan 4.420 nan 0.000 0.221 8 P C 1.479 178.589 177.300 -0.316 0.000 1.160 8 P CA 3.177 66.125 63.100 -0.253 0.000 0.933 8 P CB 0.088 31.592 31.700 -0.326 0.000 0.793 9 G N -2.587 106.098 108.800 -0.191 0.000 2.213 9 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.236 9 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.236 9 G C -0.008 174.896 174.900 0.007 0.000 0.991 9 G CA 0.240 45.307 45.100 -0.054 0.000 0.629 9 G HN 0.825 nan 8.290 nan 0.000 0.517 10 H N -1.909 117.190 119.070 0.047 0.000 3.064 10 H HA 0.689 5.245 4.556 -0.000 0.000 0.352 10 H C -3.174 172.183 175.328 0.048 0.000 1.260 10 H CA -1.834 54.240 56.048 0.042 0.000 1.160 10 H CB 0.132 29.913 29.762 0.032 0.000 1.879 10 H HN 0.133 nan 8.280 nan 0.000 0.544 11 P HA 0.082 nan 4.420 nan 0.000 0.267 11 P C -0.304 177.092 177.300 0.161 0.000 1.201 11 P CA 0.028 63.203 63.100 0.125 0.000 0.775 11 P CB 0.673 32.446 31.700 0.121 0.000 0.854 12 I N 2.846 123.463 120.570 0.079 0.000 2.359 12 I HA 0.268 4.438 4.170 -0.000 0.000 0.294 12 I C 0.251 176.397 176.117 0.048 0.000 0.987 12 I CA -0.932 60.406 61.300 0.063 0.000 1.225 12 I CB 1.346 39.342 38.000 -0.006 0.000 1.366 12 I HN 0.288 nan 8.210 nan 0.000 0.466 13 R N 5.847 126.376 120.500 0.048 0.000 2.393 13 R HA 0.861 5.201 4.340 -0.000 0.000 0.310 13 R C -1.053 175.252 176.300 0.009 0.000 0.968 13 R CA -0.940 55.178 56.100 0.029 0.000 0.867 13 R CB 1.189 31.506 30.300 0.029 0.000 1.124 13 R HN 0.589 nan 8.270 nan 0.000 0.450 14 A N 3.274 126.096 122.820 0.004 0.000 2.520 14 A HA 0.621 4.941 4.320 -0.000 0.000 0.298 14 A C -1.178 176.405 177.584 -0.002 0.000 1.051 14 A CA -1.007 51.027 52.037 -0.004 0.000 0.690 14 A CB 1.203 20.195 19.000 -0.013 0.000 1.281 14 A HN 0.499 nan 8.150 nan 0.000 0.402 15 L N 1.700 122.919 121.223 -0.006 0.000 2.395 15 L HA 0.447 4.787 4.340 -0.000 0.000 0.269 15 L C 0.829 177.697 176.870 -0.002 0.000 1.133 15 L CA -0.435 54.399 54.840 -0.009 0.000 0.812 15 L CB -0.022 42.031 42.059 -0.011 0.000 1.125 15 L HN 0.464 nan 8.230 nan 0.000 0.452 16 V N 1.673 121.585 119.914 -0.003 0.000 3.230 16 V HA 0.097 4.217 4.120 -0.000 0.000 0.302 16 V C 1.630 177.732 176.094 0.013 0.000 1.158 16 V CA 1.246 63.553 62.300 0.012 0.000 1.279 16 V CB 0.111 31.938 31.823 0.007 0.000 0.983 16 V HN 1.165 nan 8.190 nan 0.000 0.506 17 G N 1.371 110.185 108.800 0.023 0.000 2.269 17 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.277 17 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.277 17 G C 0.130 175.034 174.900 0.008 0.000 1.008 17 G CA 0.784 45.894 45.100 0.017 0.000 0.774 17 G HN 0.825 nan 8.290 nan 0.000 0.511 18 D N -0.753 119.650 120.400 0.005 0.000 2.589 18 D HA 0.539 5.179 4.640 -0.000 0.000 0.268 18 D C 0.141 176.433 176.300 -0.013 0.000 1.182 18 D CA -0.555 53.441 54.000 -0.006 0.000 1.087 18 D CB 1.063 41.857 40.800 -0.009 0.000 1.186 18 D HN 0.074 nan 8.370 nan 0.000 0.620 19 E N -0.729 119.456 120.200 -0.025 0.000 2.191 19 E HA 0.612 4.962 4.350 -0.000 0.000 0.278 19 E C -1.185 175.381 176.600 -0.057 0.000 0.972 19 E CA -0.566 55.809 56.400 -0.042 0.000 0.804 19 E CB 1.650 31.324 29.700 -0.043 0.000 1.110 19 E HN 0.375 nan 8.360 nan 0.000 0.394 20 A N 3.529 126.297 122.820 -0.087 0.000 2.401 20 A HA 0.671 4.991 4.320 -0.000 0.000 0.310 20 A C -0.918 176.566 177.584 -0.166 0.000 1.075 20 A CA -0.606 51.360 52.037 -0.118 0.000 0.746 20 A CB 1.269 20.184 19.000 -0.141 0.000 1.277 20 A HN 0.619 nan 8.150 nan 0.000 0.425 21 E N 1.252 121.354 120.200 -0.163 0.000 2.241 21 E HA 0.493 4.843 4.350 -0.000 0.000 0.263 21 E C -1.606 174.880 176.600 -0.190 0.000 0.882 21 E CA -0.349 55.941 56.400 -0.183 0.000 0.769 21 E CB 1.810 31.440 29.700 -0.116 0.000 1.185 21 E HN 0.600 nan 8.360 nan 0.000 0.415 22 L N 4.992 126.044 121.223 -0.285 0.000 2.305 22 L HA 0.529 4.869 4.340 -0.000 0.000 0.284 22 L C -2.481 174.384 176.870 -0.008 0.000 1.013 22 L CA -2.110 52.605 54.840 -0.207 0.000 0.819 22 L CB 1.290 43.051 42.059 -0.497 0.000 1.227 22 L HN 0.235 nan 8.230 nan 0.000 0.417 23 P HA 0.428 nan 4.420 nan 0.000 0.290 23 P C -1.061 176.396 177.300 0.261 0.000 1.275 23 P CA -0.560 62.632 63.100 0.153 0.000 0.841 23 P CB 1.703 33.444 31.700 0.069 0.000 1.042 24 c N 3.184 121.948 118.600 0.273 0.000 2.891 24 c HA 0.760 5.330 4.570 -0.000 0.000 0.342 24 c C -1.077 173.130 174.090 0.195 0.000 1.126 24 c CA -0.234 56.240 56.329 0.242 0.000 1.322 24 c CB 1.340 44.014 42.510 0.274 0.000 1.763 24 c HN 0.767 nan 8.230 nan 0.000 0.491 25 R N 3.762 124.258 120.500 -0.006 0.000 2.734 25 R HA 0.707 5.047 4.340 -0.000 0.000 0.271 25 R C -1.547 174.496 176.300 -0.429 0.000 1.021 25 R CA -0.604 55.370 56.100 -0.210 0.000 0.893 25 R CB 0.953 31.198 30.300 -0.091 0.000 1.244 25 R HN 0.852 nan 8.270 nan 0.000 0.464 26 I N -0.617 119.601 120.570 -0.587 0.000 2.525 26 I HA 0.635 4.805 4.170 -0.000 0.000 0.301 26 I C -0.485 175.486 176.117 -0.243 0.000 0.992 26 I CA -0.724 60.272 61.300 -0.508 0.000 1.162 26 I CB 2.206 39.578 38.000 -1.046 0.000 1.332 26 I HN 0.751 nan 8.210 nan 0.000 0.458 27 S N 3.774 119.435 115.700 -0.066 0.000 2.672 27 S HA 0.623 5.093 4.470 -0.000 0.000 0.291 27 S C -2.784 171.849 174.600 0.054 0.000 1.145 27 S CA -1.270 56.919 58.200 -0.019 0.000 1.013 27 S CB 1.372 64.566 63.200 -0.009 0.000 1.017 27 S HN 0.546 nan 8.310 nan 0.000 0.487 28 P HA 0.262 nan 4.420 nan 0.000 0.266 28 P C 0.579 177.833 177.300 -0.076 0.000 1.195 28 P CA 0.226 63.316 63.100 -0.017 0.000 0.768 28 P CB 0.250 31.947 31.700 -0.006 0.000 0.838 29 G N 2.306 111.053 108.800 -0.088 0.000 2.527 29 G HA2 0.501 4.461 3.960 -0.000 0.000 0.248 29 G HA3 0.501 4.461 3.960 -0.000 0.000 0.248 29 G C -0.607 174.225 174.900 -0.113 0.000 1.231 29 G CA -0.331 44.692 45.100 -0.129 0.000 0.838 29 G HN 0.642 nan 8.290 nan 0.000 0.570 30 K N -0.369 119.948 120.400 -0.138 0.000 2.615 30 K HA 0.248 4.568 4.320 -0.000 0.000 0.291 30 K C -1.021 175.541 176.600 -0.063 0.000 1.017 30 K CA -1.100 55.134 56.287 -0.089 0.000 0.882 30 K CB 0.760 33.208 32.500 -0.087 0.000 1.522 30 K HN 0.260 nan 8.250 nan 0.000 0.412 31 N N 0.770 119.459 118.700 -0.018 0.000 2.380 31 N HA 0.063 4.803 4.740 -0.000 0.000 0.292 31 N C -0.276 175.264 175.510 0.050 0.000 1.302 31 N CA 0.285 53.347 53.050 0.020 0.000 1.007 31 N CB 0.376 38.882 38.487 0.031 0.000 1.408 31 N HN 0.662 nan 8.380 nan 0.000 0.487 32 A N 2.856 125.721 122.820 0.076 0.000 2.648 32 A HA 0.108 4.428 4.320 -0.000 0.000 0.269 32 A C 1.511 179.221 177.584 0.210 0.000 1.392 32 A CA -0.228 51.902 52.037 0.156 0.000 1.019 32 A CB -0.360 18.794 19.000 0.256 0.000 1.009 32 A HN 0.612 nan 8.150 nan 0.000 0.565 33 T N -0.640 114.016 114.554 0.170 0.000 2.809 33 T HA -0.021 4.329 4.350 -0.000 0.000 0.260 33 T C 2.036 176.834 174.700 0.163 0.000 1.039 33 T CA 1.614 63.842 62.100 0.215 0.000 1.141 33 T CB -0.097 68.858 68.868 0.145 0.000 0.869 33 T HN 0.557 nan 8.240 nan 0.000 0.437 34 G N 1.110 109.971 108.800 0.101 0.000 2.464 34 G HA2 0.114 4.074 3.960 -0.000 0.000 0.217 34 G HA3 0.114 4.074 3.960 -0.000 0.000 0.217 34 G C 0.717 175.629 174.900 0.019 0.000 1.138 34 G CA -0.022 45.102 45.100 0.040 0.000 0.793 34 G HN 0.360 nan 8.290 nan 0.000 0.539 35 M N 0.220 119.880 119.600 0.100 0.000 2.150 35 M HA 0.135 4.615 4.480 -0.000 0.000 0.278 35 M C 0.360 176.661 176.300 0.001 0.000 1.213 35 M CA 0.516 55.895 55.300 0.131 0.000 1.147 35 M CB 0.389 33.130 32.600 0.235 0.000 1.371 35 M HN 0.063 nan 8.290 nan 0.000 0.444 36 E N 1.084 121.311 120.200 0.045 0.000 2.151 36 E HA 0.501 4.851 4.350 -0.000 0.000 0.275 36 E C -1.876 174.622 176.600 -0.169 0.000 0.936 36 E CA -0.566 55.807 56.400 -0.045 0.000 0.777 36 E CB 1.197 30.951 29.700 0.090 0.000 1.108 36 E HN 0.442 nan 8.360 nan 0.000 0.401 37 V N 2.508 122.224 119.914 -0.330 0.000 2.769 37 V HA 0.895 5.015 4.120 -0.000 0.000 0.312 37 V C 0.371 175.988 176.094 -0.795 0.000 1.061 37 V CA -0.465 61.377 62.300 -0.763 0.000 0.931 37 V CB 1.782 33.200 31.823 -0.676 0.000 1.010 37 V HN 0.828 nan 8.190 nan 0.000 0.433 38 G N 1.087 109.122 108.800 -1.276 0.000 2.576 38 G HA2 0.596 4.556 3.960 -0.000 0.000 0.290 38 G HA3 0.596 4.556 3.960 -0.000 0.000 0.290 38 G C -2.702 171.743 174.900 -0.757 0.000 1.442 38 G CA -0.612 44.020 45.100 -0.780 0.000 0.792 38 G HN 0.533 nan 8.290 nan 0.000 0.491 39 W N -0.550 120.557 121.300 -0.322 0.000 2.819 39 W HA 0.735 5.395 4.660 0.000 0.000 0.337 39 W C -1.150 175.232 176.519 -0.228 0.000 1.077 39 W CA -0.778 56.481 57.345 -0.144 0.000 1.226 39 W CB 1.816 31.251 29.460 -0.041 0.000 1.419 39 W HN 0.484 nan 8.180 nan 0.000 0.502 40 Y N 1.325 121.807 120.300 0.304 0.000 2.485 40 Y HA 0.507 5.057 4.550 0.000 0.000 0.345 40 Y C 0.550 176.491 175.900 0.068 0.000 0.998 40 Y CA -1.425 56.776 58.100 0.168 0.000 1.059 40 Y CB 1.549 40.085 38.460 0.127 0.000 1.234 40 Y HN 0.016 nan 8.280 nan 0.000 0.461 41 R N 1.692 122.275 120.500 0.139 0.000 2.296 41 R HA 0.143 4.483 4.340 -0.000 0.000 0.327 41 R C 1.142 177.419 176.300 -0.038 0.000 1.137 41 R CA 0.183 56.200 56.100 -0.139 0.000 1.020 41 R CB 0.459 30.741 30.300 -0.030 0.000 1.110 41 R HN 0.996 nan 8.270 nan 0.000 0.499 42 S N 5.014 120.677 115.700 -0.062 0.000 2.545 42 S HA -0.251 4.219 4.470 -0.000 0.000 0.311 42 S C -0.878 173.688 174.600 -0.056 0.000 1.239 42 S CA 2.349 60.536 58.200 -0.022 0.000 1.200 42 S CB -0.563 62.630 63.200 -0.011 0.000 1.217 42 S HN 0.588 nan 8.310 nan 0.000 0.441 43 P HA -0.096 nan 4.420 nan 0.000 0.205 43 P C 0.628 177.707 177.300 -0.368 0.000 1.164 43 P CA 1.391 64.370 63.100 -0.203 0.000 0.938 43 P CB -0.140 31.526 31.700 -0.056 0.000 0.777 44 F N -1.517 118.430 119.950 -0.005 0.000 2.730 44 F HA 0.300 4.827 4.527 0.000 0.000 0.295 44 F C 0.754 176.556 175.800 0.003 0.000 1.143 44 F CA -0.169 57.828 58.000 -0.004 0.000 1.367 44 F CB -0.832 38.172 39.000 0.007 0.000 0.970 44 F HN -0.209 nan 8.300 nan 0.000 0.514 45 S N 0.921 116.674 115.700 0.090 0.000 3.549 45 S HA -0.220 4.250 4.470 -0.000 0.000 0.366 45 S C 0.602 175.366 174.600 0.275 0.000 1.012 45 S CA 0.146 58.388 58.200 0.070 0.000 1.141 45 S CB -1.100 61.994 63.200 -0.177 0.000 0.910 45 S HN 0.394 nan 8.310 nan 0.000 0.471 46 R N 0.166 120.840 120.500 0.291 0.000 2.594 46 R HA 0.266 4.606 4.340 -0.000 0.000 0.272 46 R C 0.243 176.736 176.300 0.321 0.000 1.074 46 R CA -0.389 55.885 56.100 0.290 0.000 1.105 46 R CB 0.389 30.850 30.300 0.269 0.000 1.008 46 R HN 0.143 nan 8.270 nan 0.000 0.472 47 V N 3.655 123.715 119.914 0.244 0.000 2.427 47 V HA -0.019 4.101 4.120 -0.000 0.000 0.268 47 V C 1.367 177.480 176.094 0.032 0.000 1.046 47 V CA 0.081 62.436 62.300 0.092 0.000 0.970 47 V CB 1.316 33.175 31.823 0.060 0.000 1.001 47 V HN 0.644 nan 8.190 nan 0.000 0.476 48 V N 4.258 124.116 119.914 -0.093 0.000 2.446 48 V HA 0.063 4.183 4.120 -0.000 0.000 0.244 48 V C 0.537 176.581 176.094 -0.083 0.000 1.039 48 V CA 1.166 63.251 62.300 -0.358 0.000 1.045 48 V CB -0.376 31.209 31.823 -0.398 0.000 0.681 48 V HN 1.001 nan 8.190 nan 0.000 0.459 49 H N -1.273 117.751 119.070 -0.077 0.000 3.123 49 H HA 0.549 5.105 4.556 -0.000 0.000 0.346 49 H C -1.801 173.520 175.328 -0.010 0.000 1.138 49 H CA -0.613 55.418 56.048 -0.028 0.000 1.273 49 H CB 1.341 31.072 29.762 -0.051 0.000 1.926 49 H HN -0.003 nan 8.280 nan 0.000 0.524 50 L N 5.686 126.647 121.223 -0.435 0.000 2.404 50 L HA 0.347 4.687 4.340 -0.000 0.000 0.272 50 L C -1.808 174.967 176.870 -0.159 0.000 0.980 50 L CA -0.678 54.036 54.840 -0.211 0.000 0.836 50 L CB 1.055 43.032 42.059 -0.137 0.000 1.238 50 L HN 0.790 nan 8.230 nan 0.000 0.408 51 Y N 6.167 126.382 120.300 -0.142 0.000 2.335 51 Y HA 0.675 5.225 4.550 -0.000 0.000 0.338 51 Y C -0.748 175.106 175.900 -0.076 0.000 0.977 51 Y CA -0.653 57.402 58.100 -0.075 0.000 1.114 51 Y CB 0.975 39.432 38.460 -0.005 0.000 1.182 51 Y HN 0.719 nan 8.280 nan 0.000 0.463 52 R N 4.934 125.165 120.500 -0.449 0.000 2.566 52 R HA 0.291 4.631 4.340 -0.000 0.000 0.271 52 R C -0.624 175.454 176.300 -0.370 0.000 1.071 52 R CA -0.299 55.554 56.100 -0.411 0.000 0.915 52 R CB 0.848 31.045 30.300 -0.173 0.000 1.228 52 R HN 1.026 nan 8.270 nan 0.000 0.449 53 N N 2.138 120.638 118.700 -0.333 0.000 2.741 53 N HA -0.246 4.494 4.740 -0.000 0.000 0.251 53 N C 0.464 175.860 175.510 -0.189 0.000 1.112 53 N CA 0.807 53.736 53.050 -0.202 0.000 0.750 53 N CB -0.534 37.882 38.487 -0.120 0.000 1.119 53 N HN 1.038 nan 8.380 nan 0.000 0.561 54 G N 0.106 108.691 108.800 -0.359 0.000 2.234 54 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.235 54 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.235 54 G C -0.076 174.945 174.900 0.202 0.000 0.997 54 G CA 0.857 45.924 45.100 -0.056 0.000 0.623 54 G HN 0.691 nan 8.290 nan 0.000 0.514 55 K N 0.388 120.809 120.400 0.034 0.000 2.340 55 K HA 0.682 5.002 4.320 -0.000 0.000 0.244 55 K C -1.605 175.105 176.600 0.183 0.000 0.973 55 K CA -0.972 55.409 56.287 0.157 0.000 0.828 55 K CB 1.815 34.351 32.500 0.061 0.000 1.226 55 K HN -0.099 nan 8.250 nan 0.000 0.437 56 D N 2.524 123.041 120.400 0.196 0.000 2.343 56 D HA 0.040 4.680 4.640 -0.000 0.000 0.255 56 D C -0.483 175.807 176.300 -0.017 0.000 1.187 56 D CA 0.124 54.186 54.000 0.104 0.000 0.875 56 D CB 0.846 41.713 40.800 0.112 0.000 1.136 56 D HN 0.273 nan 8.370 nan 0.000 0.469 57 Q N 2.512 122.260 119.800 -0.086 0.000 2.472 57 Q HA 0.094 4.434 4.340 -0.000 0.000 0.227 57 Q C -0.042 175.898 176.000 -0.099 0.000 1.156 57 Q CA -0.055 55.703 55.803 -0.076 0.000 0.924 57 Q CB 0.871 29.565 28.738 -0.073 0.000 1.354 57 Q HN 0.337 nan 8.270 nan 0.000 0.525 58 D N 1.580 121.946 120.400 -0.057 0.000 2.194 58 D HA -0.040 4.600 4.640 -0.000 0.000 0.204 58 D C 1.243 177.533 176.300 -0.016 0.000 0.964 58 D CA 0.894 54.871 54.000 -0.039 0.000 0.846 58 D CB 0.307 41.103 40.800 -0.006 0.000 0.962 58 D HN 0.567 nan 8.370 nan 0.000 0.490 59 A N 0.005 122.818 122.820 -0.012 0.000 2.252 59 A HA 0.009 4.329 4.320 -0.000 0.000 0.207 59 A C 1.481 179.066 177.584 0.003 0.000 1.194 59 A CA 0.705 52.742 52.037 -0.000 0.000 0.809 59 A CB -0.131 18.869 19.000 0.000 0.000 0.814 59 A HN 0.019 nan 8.150 nan 0.000 0.482 60 E N -0.515 119.681 120.200 -0.006 0.000 2.630 60 E HA 0.070 4.420 4.350 -0.000 0.000 0.218 60 E C 0.375 176.985 176.600 0.016 0.000 0.977 60 E CA -0.132 56.272 56.400 0.006 0.000 1.038 60 E CB 0.317 30.016 29.700 -0.002 0.000 1.051 60 E HN 0.844 nan 8.360 nan 0.000 0.487 61 Q N -0.272 119.537 119.800 0.016 0.000 2.222 61 Q HA 0.660 5.000 4.340 -0.000 0.000 0.252 61 Q C -0.288 175.774 176.000 0.104 0.000 0.926 61 Q CA -0.895 54.939 55.803 0.051 0.000 0.899 61 Q CB 1.547 30.309 28.738 0.040 0.000 1.250 61 Q HN 0.003 nan 8.270 nan 0.000 0.441 62 A N 3.281 126.202 122.820 0.168 0.000 2.546 62 A HA 0.140 4.460 4.320 -0.000 0.000 0.243 62 A C -1.628 176.043 177.584 0.145 0.000 1.063 62 A CA -1.005 51.137 52.037 0.174 0.000 0.757 62 A CB -0.310 18.848 19.000 0.263 0.000 0.991 62 A HN 0.774 nan 8.150 nan 0.000 0.503 63 P HA -0.213 nan 4.420 nan 0.000 0.217 63 P C 0.726 178.026 177.300 0.001 0.000 1.148 63 P CA 1.846 64.965 63.100 0.033 0.000 0.834 63 P CB 0.094 31.799 31.700 0.008 0.000 0.783 64 E N -2.435 117.734 120.200 -0.051 0.000 2.333 64 E HA -0.166 4.184 4.350 -0.000 0.000 0.198 64 E C 1.018 177.433 176.600 -0.308 0.000 1.007 64 E CA 1.019 57.293 56.400 -0.210 0.000 0.845 64 E CB -0.724 28.771 29.700 -0.341 0.000 0.766 64 E HN 0.469 nan 8.360 nan 0.000 0.507 65 Y N 0.617 120.941 120.300 0.040 0.000 2.444 65 Y HA 0.167 4.716 4.550 -0.000 0.000 0.249 65 Y C 0.190 176.116 175.900 0.043 0.000 1.134 65 Y CA -0.580 57.550 58.100 0.050 0.000 1.261 65 Y CB 0.130 38.634 38.460 0.074 0.000 1.143 65 Y HN -0.101 nan 8.280 nan 0.000 0.523 66 R N 0.483 121.069 120.500 0.143 0.000 2.504 66 R HA 0.214 4.554 4.340 -0.000 0.000 0.291 66 R C 1.144 177.490 176.300 0.077 0.000 0.974 66 R CA 0.910 57.068 56.100 0.096 0.000 1.077 66 R CB -0.388 29.946 30.300 0.056 0.000 0.926 66 R HN 0.367 nan 8.270 nan 0.000 0.407 67 G N 2.551 111.398 108.800 0.077 0.000 2.198 67 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.260 67 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.260 67 G C 0.599 175.533 174.900 0.057 0.000 1.025 67 G CA 0.639 45.773 45.100 0.056 0.000 0.769 67 G HN 0.763 nan 8.290 nan 0.000 0.507 68 R N -0.951 119.603 120.500 0.090 0.000 2.517 68 R HA 0.226 4.566 4.340 -0.000 0.000 0.265 68 R C 1.503 177.845 176.300 0.071 0.000 0.921 68 R CA 0.912 57.066 56.100 0.090 0.000 1.054 68 R CB 0.626 31.013 30.300 0.145 0.000 1.340 68 R HN 0.555 nan 8.270 nan 0.000 0.551 69 T N -2.090 112.505 114.554 0.068 0.000 2.804 69 T HA 0.593 4.943 4.350 -0.000 0.000 0.272 69 T C -0.489 174.153 174.700 -0.097 0.000 0.986 69 T CA -0.655 61.426 62.100 -0.031 0.000 0.999 69 T CB 2.553 71.425 68.868 0.007 0.000 1.307 69 T HN -0.055 nan 8.240 nan 0.000 0.586 70 E N -0.935 119.085 120.200 -0.301 0.000 2.405 70 E HA 0.361 4.711 4.350 -0.000 0.000 0.283 70 E C -2.273 173.994 176.600 -0.554 0.000 1.140 70 E CA -0.734 55.467 56.400 -0.332 0.000 0.904 70 E CB 1.924 31.511 29.700 -0.188 0.000 1.209 70 E HN 0.504 nan 8.360 nan 0.000 0.428 71 L N 3.543 124.465 121.223 -0.502 0.000 2.356 71 L HA 0.335 4.675 4.340 -0.000 0.000 0.264 71 L C -1.375 175.339 176.870 -0.260 0.000 1.029 71 L CA -0.653 53.932 54.840 -0.425 0.000 0.897 71 L CB 0.686 42.509 42.059 -0.393 0.000 1.256 71 L HN 0.419 nan 8.230 nan 0.000 0.444 72 L N 5.067 126.167 121.223 -0.206 0.000 2.791 72 L HA -0.035 4.305 4.340 -0.000 0.000 0.276 72 L C 1.301 178.090 176.870 -0.135 0.000 1.136 72 L CA 0.893 55.647 54.840 -0.143 0.000 1.008 72 L CB -0.387 41.605 42.059 -0.112 0.000 1.348 72 L HN 0.564 nan 8.230 nan 0.000 0.476 73 K N 1.631 121.938 120.400 -0.154 0.000 2.417 73 K HA 0.018 4.338 4.320 -0.000 0.000 0.196 73 K C 1.066 177.612 176.600 -0.090 0.000 1.023 73 K CA -0.228 55.961 56.287 -0.164 0.000 1.122 73 K CB 0.459 32.815 32.500 -0.240 0.000 0.850 73 K HN 0.379 nan 8.250 nan 0.000 0.521 74 E N 1.661 121.821 120.200 -0.067 0.000 2.194 74 E HA -0.240 4.110 4.350 -0.000 0.000 0.246 74 E C 0.629 177.213 176.600 -0.027 0.000 0.974 74 E CA 2.162 58.537 56.400 -0.041 0.000 0.949 74 E CB -0.383 29.297 29.700 -0.034 0.000 0.896 74 E HN 0.327 nan 8.360 nan 0.000 0.550 75 S N -0.054 115.636 115.700 -0.017 0.000 3.700 75 S HA 0.288 4.758 4.470 -0.000 0.000 0.192 75 S C 1.012 175.616 174.600 0.006 0.000 1.430 75 S CA -0.350 57.846 58.200 -0.005 0.000 0.999 75 S CB -0.045 63.153 63.200 -0.004 0.000 1.411 75 S HN 0.364 nan 8.310 nan 0.000 0.491 76 I N 1.653 122.227 120.570 0.007 0.000 2.716 76 I HA 0.106 4.276 4.170 -0.000 0.000 0.259 76 I C 2.050 178.196 176.117 0.048 0.000 1.172 76 I CA 0.619 61.941 61.300 0.037 0.000 1.478 76 I CB -0.337 37.673 38.000 0.017 0.000 1.104 76 I HN 0.663 nan 8.210 nan 0.000 0.439 77 G N 0.106 108.924 108.800 0.029 0.000 2.708 77 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.210 77 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.210 77 G C 1.256 176.157 174.900 0.002 0.000 1.141 77 G CA 0.567 45.681 45.100 0.023 0.000 0.788 77 G HN 0.401 nan 8.290 nan 0.000 0.531 78 E N -0.390 119.808 120.200 -0.003 0.000 2.498 78 E HA 0.288 4.638 4.350 -0.000 0.000 0.203 78 E C 1.596 178.165 176.600 -0.051 0.000 1.013 78 E CA 0.587 56.973 56.400 -0.024 0.000 0.927 78 E CB -0.107 29.584 29.700 -0.016 0.000 1.012 78 E HN 0.309 nan 8.360 nan 0.000 0.482 79 G N 1.126 109.906 108.800 -0.034 0.000 2.132 79 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.234 79 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.234 79 G C -0.108 174.770 174.900 -0.037 0.000 0.989 79 G CA 0.369 45.415 45.100 -0.090 0.000 0.676 79 G HN 0.211 nan 8.290 nan 0.000 0.522 80 K N -0.098 120.325 120.400 0.039 0.000 2.221 80 K HA 0.758 5.078 4.320 -0.000 0.000 0.258 80 K C 0.098 176.761 176.600 0.105 0.000 0.944 80 K CA -0.379 55.949 56.287 0.068 0.000 0.823 80 K CB 2.901 35.415 32.500 0.023 0.000 1.113 80 K HN 0.778 nan 8.250 nan 0.000 0.431 81 V N -1.991 118.012 119.914 0.148 0.000 3.258 81 V HA 0.934 5.054 4.120 -0.000 0.000 0.299 81 V C -1.743 174.425 176.094 0.123 0.000 1.376 81 V CA -1.115 61.245 62.300 0.101 0.000 1.063 81 V CB 1.808 33.690 31.823 0.099 0.000 1.103 81 V HN 0.837 nan 8.190 nan 0.000 0.451 82 A N 1.676 124.520 122.820 0.040 0.000 2.488 82 A HA 0.835 5.155 4.320 -0.000 0.000 0.298 82 A C -1.463 176.005 177.584 -0.193 0.000 1.044 82 A CA -0.569 51.463 52.037 -0.009 0.000 0.693 82 A CB 1.733 20.702 19.000 -0.052 0.000 1.272 82 A HN 1.929 nan 8.150 nan 0.000 0.402 83 L N 2.009 122.968 121.223 -0.440 0.000 2.260 83 L HA 0.676 5.016 4.340 -0.000 0.000 0.289 83 L C 0.303 176.842 176.870 -0.551 0.000 1.057 83 L CA 0.009 54.383 54.840 -0.778 0.000 0.811 83 L CB 0.585 41.627 42.059 -1.694 0.000 1.184 83 L HN 0.739 nan 8.230 nan 0.000 0.429 84 R N 5.583 125.837 120.500 -0.410 0.000 2.460 84 R HA 0.755 5.095 4.340 -0.000 0.000 0.303 84 R C -1.431 174.725 176.300 -0.240 0.000 0.968 84 R CA -0.490 55.442 56.100 -0.280 0.000 0.889 84 R CB 0.955 31.135 30.300 -0.200 0.000 1.123 84 R HN 0.764 nan 8.270 nan 0.000 0.455 85 I N 3.455 123.917 120.570 -0.181 0.000 2.545 85 I HA 0.289 4.459 4.170 -0.000 0.000 0.292 85 I C -0.684 175.405 176.117 -0.047 0.000 1.040 85 I CA -1.282 59.960 61.300 -0.096 0.000 1.068 85 I CB 2.202 40.153 38.000 -0.081 0.000 1.251 85 I HN 0.534 nan 8.210 nan 0.000 0.424 86 Q N 4.415 124.209 119.800 -0.011 0.000 2.205 86 Q HA 0.278 4.618 4.340 -0.000 0.000 0.249 86 Q C 0.325 176.334 176.000 0.014 0.000 0.948 86 Q CA -0.380 55.420 55.803 -0.004 0.000 0.895 86 Q CB 0.677 29.415 28.738 -0.001 0.000 1.249 86 Q HN 0.696 nan 8.270 nan 0.000 0.458 87 N N -0.666 118.039 118.700 0.009 0.000 2.686 87 N HA -0.213 4.527 4.740 -0.000 0.000 0.261 87 N C -1.101 174.426 175.510 0.027 0.000 1.001 87 N CA 0.112 53.170 53.050 0.015 0.000 0.764 87 N CB -1.443 37.051 38.487 0.012 0.000 0.898 87 N HN 0.307 nan 8.380 nan 0.000 0.544 88 V N 0.727 120.659 119.914 0.029 0.000 3.061 88 V HA 0.021 4.141 4.120 -0.000 0.000 0.306 88 V C 1.329 177.463 176.094 0.067 0.000 1.118 88 V CA 0.701 63.031 62.300 0.050 0.000 1.231 88 V CB 0.176 32.023 31.823 0.039 0.000 0.956 88 V HN 0.550 nan 8.190 nan 0.000 0.499 89 R N 2.187 122.748 120.500 0.101 0.000 2.774 89 R HA 0.328 4.668 4.340 -0.000 0.000 0.272 89 R C 0.599 177.029 176.300 0.217 0.000 1.000 89 R CA -0.823 55.354 56.100 0.129 0.000 0.906 89 R CB 1.225 31.579 30.300 0.090 0.000 1.227 89 R HN 0.633 nan 8.270 nan 0.000 0.468 90 F N 1.337 121.311 119.950 0.040 0.000 2.192 90 F HA -0.254 4.273 4.527 -0.000 0.000 0.301 90 F C 1.965 177.805 175.800 0.066 0.000 1.079 90 F CA 1.570 59.599 58.000 0.050 0.000 1.303 90 F CB 0.268 39.290 39.000 0.037 0.000 1.024 90 F HN 0.620 nan 8.300 nan 0.000 0.494 91 S N -0.740 115.005 115.700 0.075 0.000 2.653 91 S HA -0.129 4.341 4.470 -0.000 0.000 0.233 91 S C 0.782 175.430 174.600 0.079 0.000 0.970 91 S CA 1.087 59.263 58.200 -0.039 0.000 0.947 91 S CB -0.497 62.675 63.200 -0.046 0.000 0.771 91 S HN 0.458 nan 8.310 nan 0.000 0.538 92 D N 0.728 121.242 120.400 0.190 0.000 2.433 92 D HA 0.131 4.771 4.640 -0.000 0.000 0.211 92 D C 0.302 176.820 176.300 0.364 0.000 1.114 92 D CA -0.021 54.171 54.000 0.319 0.000 0.837 92 D CB 0.198 41.169 40.800 0.285 0.000 0.984 92 D HN 0.769 nan 8.370 nan 0.000 0.505 93 E N 0.960 121.343 120.200 0.304 0.000 2.344 93 E HA 0.395 4.745 4.350 -0.000 0.000 0.270 93 E C 0.544 177.306 176.600 0.269 0.000 1.021 93 E CA 0.051 56.643 56.400 0.321 0.000 0.887 93 E CB 0.540 30.521 29.700 0.469 0.000 0.997 93 E HN 0.113 nan 8.360 nan 0.000 0.429 94 G N 2.156 111.125 108.800 0.282 0.000 2.315 94 G HA2 0.259 4.219 3.960 -0.000 0.000 0.296 94 G HA3 0.259 4.219 3.960 -0.000 0.000 0.296 94 G C -0.151 174.932 174.900 0.304 0.000 1.289 94 G CA -0.595 44.641 45.100 0.227 0.000 0.996 94 G HN 0.827 nan 8.290 nan 0.000 0.487 95 G N -1.249 107.671 108.800 0.199 0.000 2.476 95 G HA2 0.652 4.612 3.960 -0.000 0.000 0.269 95 G HA3 0.652 4.612 3.960 -0.000 0.000 0.269 95 G C -1.103 173.923 174.900 0.211 0.000 1.195 95 G CA -0.132 45.112 45.100 0.241 0.000 0.843 95 G HN 0.687 nan 8.290 nan 0.000 0.545 96 Y N -1.070 119.342 120.300 0.186 0.000 2.634 96 Y HA 0.637 5.187 4.550 -0.000 0.000 0.340 96 Y C 0.357 176.417 175.900 0.267 0.000 1.058 96 Y CA -0.867 57.391 58.100 0.263 0.000 1.081 96 Y CB 2.627 41.291 38.460 0.341 0.000 1.295 96 Y HN 0.506 nan 8.280 nan 0.000 0.487 97 T N 1.177 115.995 114.554 0.440 0.000 2.949 97 T HA 0.431 4.781 4.350 -0.000 0.000 0.300 97 T C -0.956 173.786 174.700 0.070 0.000 0.988 97 T CA -0.676 61.581 62.100 0.262 0.000 0.993 97 T CB 0.273 69.303 68.868 0.270 0.000 0.984 97 T HN 0.828 nan 8.240 nan 0.000 0.442 98 c N 4.363 122.766 118.600 -0.328 0.000 2.358 98 c HA 1.021 5.591 4.570 -0.000 0.000 0.354 98 c C -0.797 173.140 174.090 -0.254 0.000 1.183 98 c CA -0.947 54.803 56.329 -0.965 0.000 2.150 98 c CB -0.300 41.081 42.510 -1.881 0.000 2.361 98 c HN 0.916 nan 8.230 nan 0.000 0.535 99 F N 0.669 120.407 119.950 -0.354 0.000 2.678 99 F HA 0.836 5.363 4.527 0.000 0.000 0.308 99 F C -2.164 173.640 175.800 0.008 0.000 1.118 99 F CA -1.769 56.226 58.000 -0.009 0.000 0.959 99 F CB 0.762 39.776 39.000 0.023 0.000 1.305 99 F HN 0.528 nan 8.300 nan 0.000 0.443 100 F N 1.982 122.097 119.950 0.276 0.000 2.540 100 F HA 0.738 5.265 4.527 0.000 0.000 0.317 100 F C -0.329 175.759 175.800 0.481 0.000 1.104 100 F CA -0.831 57.323 58.000 0.257 0.000 0.913 100 F CB 2.323 41.462 39.000 0.232 0.000 1.170 100 F HN 0.701 nan 8.300 nan 0.000 0.450 101 R N 1.781 122.615 120.500 0.556 0.000 2.451 101 R HA 0.413 4.753 4.340 -0.000 0.000 0.307 101 R C -1.824 174.729 176.300 0.422 0.000 0.965 101 R CA -0.406 55.958 56.100 0.439 0.000 0.865 101 R CB 1.034 31.542 30.300 0.346 0.000 1.174 101 R HN 0.501 nan 8.270 nan 0.000 0.455 102 D N 4.040 124.733 120.400 0.488 0.000 2.473 102 D HA 0.257 4.897 4.640 -0.000 0.000 0.226 102 D C 0.162 176.722 176.300 0.434 0.000 1.089 102 D CA 0.395 54.674 54.000 0.465 0.000 0.883 102 D CB -0.009 41.101 40.800 0.515 0.000 1.029 102 D HN 0.827 nan 8.370 nan 0.000 0.517 103 H N 1.138 120.309 119.070 0.168 0.000 1.456 103 H HA -0.299 4.257 4.556 -0.000 0.000 0.090 103 H C 0.670 176.062 175.328 0.106 0.000 0.600 103 H CA 1.368 57.485 56.048 0.115 0.000 1.901 103 H CB -1.234 28.588 29.762 0.100 0.000 2.256 103 H HN 0.424 nan 8.280 nan 0.000 0.961 104 S N 0.331 116.199 115.700 0.281 0.000 2.539 104 S HA 0.108 4.578 4.470 -0.000 0.000 0.221 104 S C -0.354 174.339 174.600 0.155 0.000 0.987 104 S CA -0.291 58.008 58.200 0.165 0.000 0.929 104 S CB 0.160 63.437 63.200 0.129 0.000 0.832 104 S HN 0.328 nan 8.310 nan 0.000 0.492 105 Y N 2.865 123.199 120.300 0.058 0.000 2.320 105 Y HA 0.613 5.163 4.550 -0.000 0.000 0.334 105 Y C -0.258 175.651 175.900 0.016 0.000 1.055 105 Y CA -0.460 57.628 58.100 -0.021 0.000 1.143 105 Y CB 0.833 39.232 38.460 -0.100 0.000 1.193 105 Y HN 0.139 nan 8.280 nan 0.000 0.477 106 Q N 5.488 124.888 119.800 -0.668 0.000 2.309 106 Q HA 0.284 4.624 4.340 -0.000 0.000 0.254 106 Q C -1.634 174.052 176.000 -0.524 0.000 0.938 106 Q CA -0.668 54.897 55.803 -0.397 0.000 0.789 106 Q CB 1.450 30.098 28.738 -0.150 0.000 1.313 106 Q HN 0.690 nan 8.270 nan 0.000 0.438 107 E N 2.063 122.054 120.200 -0.347 0.000 2.249 107 E HA 0.520 4.870 4.350 -0.000 0.000 0.263 107 E C -0.945 175.715 176.600 0.100 0.000 0.950 107 E CA -0.320 55.969 56.400 -0.184 0.000 0.827 107 E CB 1.755 31.354 29.700 -0.170 0.000 1.220 107 E HN 0.656 nan 8.360 nan 0.000 0.411 108 E N -0.373 119.872 120.200 0.075 0.000 2.446 108 E HA 0.790 5.140 4.350 -0.000 0.000 0.276 108 E C -1.306 175.344 176.600 0.084 0.000 0.969 108 E CA -1.235 55.245 56.400 0.132 0.000 0.800 108 E CB 2.035 31.796 29.700 0.102 0.000 1.341 108 E HN 0.392 nan 8.360 nan 0.000 0.460 109 A N 0.503 123.366 122.820 0.071 0.000 2.486 109 A HA 0.756 5.076 4.320 -0.000 0.000 0.300 109 A C -1.223 176.393 177.584 0.052 0.000 1.048 109 A CA -0.515 51.551 52.037 0.049 0.000 0.696 109 A CB 1.683 20.708 19.000 0.041 0.000 1.278 109 A HN 0.600 nan 8.150 nan 0.000 0.405 110 A N 1.019 123.879 122.820 0.066 0.000 2.309 110 A HA 0.691 5.011 4.320 -0.000 0.000 0.298 110 A C -0.447 177.213 177.584 0.126 0.000 1.165 110 A CA -0.328 51.768 52.037 0.098 0.000 0.821 110 A CB 0.493 19.541 19.000 0.079 0.000 1.102 110 A HN 1.342 nan 8.150 nan 0.000 0.500 111 V N 1.903 121.939 119.914 0.204 0.000 2.876 111 V HA 0.540 4.660 4.120 -0.000 0.000 0.312 111 V C -0.202 176.044 176.094 0.254 0.000 1.085 111 V CA -0.617 61.819 62.300 0.227 0.000 0.945 111 V CB 1.923 33.962 31.823 0.360 0.000 1.017 111 V HN 1.022 nan 8.190 nan 0.000 0.428 112 E N 2.268 122.574 120.200 0.178 0.000 2.288 112 E HA 0.644 4.994 4.350 -0.000 0.000 0.268 112 E C -2.056 174.624 176.600 0.134 0.000 0.885 112 E CA -0.800 55.720 56.400 0.199 0.000 0.767 112 E CB 2.558 32.349 29.700 0.152 0.000 1.220 112 E HN 0.487 nan 8.360 nan 0.000 0.427 113 L N 3.169 124.493 121.223 0.168 0.000 2.346 113 L HA 0.517 4.857 4.340 -0.000 0.000 0.276 113 L C -1.279 175.665 176.870 0.123 0.000 1.006 113 L CA -0.557 54.332 54.840 0.082 0.000 0.817 113 L CB 1.436 43.491 42.059 -0.006 0.000 1.272 113 L HN 0.328 nan 8.230 nan 0.000 0.421 114 K N 3.481 123.931 120.400 0.083 0.000 2.389 114 K HA 0.573 4.893 4.320 -0.000 0.000 0.261 114 K C -1.631 175.007 176.600 0.064 0.000 1.014 114 K CA -0.366 55.971 56.287 0.083 0.000 0.920 114 K CB 1.094 33.632 32.500 0.064 0.000 1.149 114 K HN 0.432 nan 8.250 nan 0.000 0.444 115 V N 4.408 124.373 119.914 0.085 0.000 2.348 115 V HA 0.345 4.465 4.120 -0.000 0.000 0.270 115 V C -0.089 175.986 176.094 -0.032 0.000 1.037 115 V CA -0.549 61.784 62.300 0.054 0.000 0.872 115 V CB 0.964 32.869 31.823 0.137 0.000 1.002 115 V HN 0.737 nan 8.190 nan 0.000 0.464 116 E N 3.213 123.392 120.200 -0.035 0.000 2.238 116 E HA 0.547 4.897 4.350 -0.000 0.000 0.267 116 E C -1.430 175.136 176.600 -0.057 0.000 0.887 116 E CA -0.727 55.634 56.400 -0.064 0.000 0.769 116 E CB 2.131 31.806 29.700 -0.041 0.000 1.187 116 E HN 0.892 nan 8.360 nan 0.000 0.416 117 D N 3.461 123.816 120.400 -0.074 0.000 2.649 117 D HA 0.466 5.106 4.640 -0.000 0.000 0.249 117 D C -2.365 173.908 176.300 -0.045 0.000 1.112 117 D CA -1.267 52.700 54.000 -0.054 0.000 0.850 117 D CB 1.457 42.221 40.800 -0.060 0.000 1.399 117 D HN 0.147 nan 8.370 nan 0.000 0.503 118 P HA 0.000 nan 4.420 nan 0.000 0.216 118 P CA 0.000 63.084 63.100 -0.026 0.000 0.800 118 P CB 0.000 31.688 31.700 -0.019 0.000 0.726