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 1za2_1_D DATA FIRST_RESID 10 DATA SEQUENCE EAIKRGTVID HIPAQIGFKL LSLFKLTETD QRITIGLNLP SGEMGRKDLI DATA SEQUENCE KIENTFLSED QVDQLALYAP QATVNRIDNY EVVGKSRPSL PERIDNVLVC DATA SEQUENCE PNSNCISHAE PVSSSFAVRK RANDIALKCK YCEKEFSHNV VLAN 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 10 E HA 0.000 nan 4.350 nan 0.000 0.291 10 E C 0.000 176.624 176.600 0.041 0.000 1.382 10 E CA 0.000 56.416 56.400 0.027 0.000 0.976 10 E CB 0.000 29.721 29.700 0.035 0.000 0.812 11 A N 3.028 125.885 122.820 0.062 0.000 2.404 11 A HA 0.393 4.713 4.320 -0.000 0.000 0.273 11 A C 0.268 177.936 177.584 0.141 0.000 1.144 11 A CA -0.553 51.538 52.037 0.089 0.000 0.806 11 A CB 0.008 19.071 19.000 0.105 0.000 1.080 11 A HN 0.644 nan 8.150 nan 0.000 0.509 12 I N 1.719 122.328 120.570 0.066 0.000 2.938 12 I HA 0.124 4.294 4.170 -0.000 0.000 0.285 12 I C 1.169 177.232 176.117 -0.090 0.000 1.182 12 I CA -0.166 61.137 61.300 0.005 0.000 1.388 12 I CB 0.852 38.822 38.000 -0.049 0.000 1.390 12 I HN 0.905 nan 8.210 nan 0.000 0.600 13 K N 5.396 125.630 120.400 -0.277 0.000 2.011 13 K HA -0.018 4.302 4.320 -0.000 0.000 0.216 13 K C -0.223 176.145 176.600 -0.387 0.000 1.026 13 K CA 1.292 57.158 56.287 -0.702 0.000 0.987 13 K CB -0.061 32.101 32.500 -0.564 0.000 0.907 13 K HN 0.715 nan 8.250 nan 0.000 0.448 14 R N -0.652 119.704 120.500 -0.240 0.000 2.494 14 R HA 0.727 5.067 4.340 -0.000 0.000 0.305 14 R C -0.110 176.116 176.300 -0.124 0.000 0.959 14 R CA -0.196 55.841 56.100 -0.104 0.000 0.864 14 R CB 1.492 31.784 30.300 -0.013 0.000 1.159 14 R HN 0.570 nan 8.270 nan 0.000 0.446 15 G N -0.149 108.517 108.800 -0.223 0.000 2.368 15 G HA2 0.270 4.230 3.960 -0.000 0.000 0.269 15 G HA3 0.270 4.230 3.960 -0.000 0.000 0.269 15 G C -1.470 173.076 174.900 -0.590 0.000 1.291 15 G CA -0.256 44.505 45.100 -0.565 0.000 0.903 15 G HN 0.721 nan 8.290 nan 0.000 0.483 16 T N -1.665 112.579 114.554 -0.517 0.000 2.912 16 T HA 0.682 5.031 4.350 -0.000 0.000 0.288 16 T C -1.375 173.221 174.700 -0.173 0.000 1.030 16 T CA -0.056 61.856 62.100 -0.313 0.000 1.020 16 T CB 1.582 70.270 68.868 -0.300 0.000 1.056 16 T HN 1.881 nan 8.240 nan 0.000 0.480 17 V N 6.527 126.378 119.914 -0.104 0.000 2.532 17 V HA 0.521 4.641 4.120 -0.000 0.000 0.294 17 V C -0.845 175.222 176.094 -0.044 0.000 1.036 17 V CA -0.858 61.401 62.300 -0.069 0.000 0.876 17 V CB 1.015 32.806 31.823 -0.053 0.000 1.012 17 V HN 0.927 nan 8.190 nan 0.000 0.432 18 I N 6.267 126.813 120.570 -0.040 0.000 2.363 18 I HA 0.374 4.544 4.170 -0.000 0.000 0.292 18 I C -0.017 176.089 176.117 -0.019 0.000 1.075 18 I CA 0.254 61.541 61.300 -0.021 0.000 1.333 18 I CB 0.726 38.714 38.000 -0.021 0.000 1.415 18 I HN 0.587 nan 8.210 nan 0.000 0.502 19 D N 5.203 125.599 120.400 -0.006 0.000 2.299 19 D HA 0.274 4.914 4.640 -0.000 0.000 0.243 19 D C 0.229 176.544 176.300 0.025 0.000 0.982 19 D CA -0.117 53.846 54.000 -0.062 0.000 0.924 19 D CB 0.782 41.525 40.800 -0.095 0.000 1.238 19 D HN 0.489 nan 8.370 nan 0.000 0.484 20 H N 0.676 119.755 119.070 0.016 0.000 2.880 20 H HA -0.150 4.406 4.556 -0.000 0.000 0.304 20 H C -0.296 175.049 175.328 0.027 0.000 1.259 20 H CA 0.371 56.431 56.048 0.020 0.000 1.153 20 H CB -1.701 28.071 29.762 0.016 0.000 1.395 20 H HN 0.381 nan 8.280 nan 0.000 0.420 21 I N 1.710 122.334 120.570 0.090 0.000 2.441 21 I HA 0.139 4.309 4.170 -0.000 0.000 0.287 21 I C -1.674 174.495 176.117 0.087 0.000 1.049 21 I CA -1.581 59.771 61.300 0.087 0.000 1.381 21 I CB 0.974 39.014 38.000 0.065 0.000 1.409 21 I HN -0.141 nan 8.210 nan 0.000 0.523 22 P HA 0.023 nan 4.420 nan 0.000 0.269 22 P C -0.564 176.780 177.300 0.074 0.000 1.215 22 P CA -0.248 62.902 63.100 0.083 0.000 0.780 22 P CB 0.530 32.281 31.700 0.085 0.000 0.898 23 A N 2.797 125.654 122.820 0.061 0.000 2.531 23 A HA 0.071 4.391 4.320 -0.000 0.000 0.236 23 A C 0.679 178.300 177.584 0.062 0.000 1.062 23 A CA 0.377 52.446 52.037 0.053 0.000 0.760 23 A CB -0.509 18.515 19.000 0.040 0.000 0.995 23 A HN 0.641 nan 8.150 nan 0.000 0.501 24 Q N -0.380 119.460 119.800 0.066 0.000 2.429 24 Q HA -0.163 4.177 4.340 -0.000 0.000 0.232 24 Q C 0.551 176.611 176.000 0.100 0.000 0.724 24 Q CA 1.407 57.258 55.803 0.081 0.000 1.287 24 Q CB -1.597 27.180 28.738 0.065 0.000 1.429 24 Q HN 0.808 nan 8.270 nan 0.000 0.721 25 I N -2.094 118.534 120.570 0.096 0.000 4.139 25 I HA 0.080 4.250 4.170 -0.000 0.000 0.320 25 I C 2.189 178.350 176.117 0.074 0.000 1.290 25 I CA 1.288 62.642 61.300 0.089 0.000 1.253 25 I CB -0.716 37.354 38.000 0.116 0.000 1.122 25 I HN 0.185 nan 8.210 nan 0.000 0.421 26 G N 1.375 110.230 108.800 0.092 0.000 2.459 26 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.217 26 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.217 26 G C 1.610 176.572 174.900 0.104 0.000 1.183 26 G CA 0.642 45.795 45.100 0.088 0.000 0.776 26 G HN 0.293 nan 8.290 nan 0.000 0.552 27 F N 1.550 121.496 119.950 -0.008 0.000 2.171 27 F HA 0.036 4.563 4.527 -0.000 0.000 0.300 27 F C 2.545 178.322 175.800 -0.039 0.000 1.090 27 F CA 1.904 59.893 58.000 -0.018 0.000 1.293 27 F CB -0.204 38.785 39.000 -0.019 0.000 1.013 27 F HN 0.127 nan 8.300 nan 0.000 0.486 28 K N 0.315 120.650 120.400 -0.108 0.000 2.063 28 K HA -0.169 4.151 4.320 -0.000 0.000 0.208 28 K C 2.151 178.560 176.600 -0.317 0.000 1.048 28 K CA 1.813 57.942 56.287 -0.263 0.000 0.928 28 K CB -0.318 32.093 32.500 -0.148 0.000 0.713 28 K HN 0.374 nan 8.250 nan 0.000 0.442 29 L N 0.675 121.808 121.223 -0.150 0.000 2.046 29 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 29 L C 2.329 179.210 176.870 0.019 0.000 1.077 29 L CA 1.019 55.870 54.840 0.018 0.000 0.747 29 L CB -0.462 41.653 42.059 0.093 0.000 0.896 29 L HN 0.241 nan 8.230 nan 0.000 0.432 30 L N -0.905 120.263 121.223 -0.091 0.000 2.127 30 L HA -0.200 4.140 4.340 -0.000 0.000 0.211 30 L C 2.630 179.377 176.870 -0.205 0.000 1.089 30 L CA 1.022 55.800 54.840 -0.104 0.000 0.757 30 L CB -0.447 41.557 42.059 -0.092 0.000 0.899 30 L HN 0.224 nan 8.230 nan 0.000 0.434 31 S N -0.054 115.405 115.700 -0.402 0.000 2.325 31 S HA -0.030 4.440 4.470 -0.000 0.000 0.214 31 S C 1.936 176.330 174.600 -0.343 0.000 1.031 31 S CA 0.720 58.672 58.200 -0.415 0.000 0.972 31 S CB -0.356 62.490 63.200 -0.590 0.000 0.908 31 S HN 0.243 nan 8.310 nan 0.000 0.453 32 L N 0.055 120.998 121.223 -0.468 0.000 2.089 32 L HA -0.141 4.199 4.340 -0.000 0.000 0.213 32 L C 1.314 177.722 176.870 -0.769 0.000 1.079 32 L CA 1.476 55.903 54.840 -0.689 0.000 0.758 32 L CB -0.521 40.906 42.059 -1.053 0.000 0.891 32 L HN 0.288 nan 8.230 nan 0.000 0.433 33 F N -0.329 119.547 119.950 -0.122 0.000 2.639 33 F HA 0.143 4.670 4.527 -0.000 0.000 0.302 33 F C 0.785 176.548 175.800 -0.063 0.000 1.097 33 F CA -0.939 57.020 58.000 -0.068 0.000 1.294 33 F CB -0.261 38.709 39.000 -0.051 0.000 1.027 33 F HN 0.005 nan 8.300 nan 0.000 0.550 34 K N 0.854 121.251 120.400 -0.005 0.000 3.834 34 K HA -0.242 4.078 4.320 -0.000 0.000 0.276 34 K C -0.065 176.551 176.600 0.027 0.000 0.850 34 K CA 0.600 56.879 56.287 -0.014 0.000 0.704 34 K CB -2.071 30.417 32.500 -0.020 0.000 1.644 34 K HN 0.520 nan 8.250 nan 0.000 0.440 35 L N 0.662 121.906 121.223 0.035 0.000 2.558 35 L HA -0.035 4.305 4.340 -0.000 0.000 0.225 35 L C 2.268 179.145 176.870 0.011 0.000 1.128 35 L CA 1.150 56.009 54.840 0.031 0.000 0.868 35 L CB -0.140 41.938 42.059 0.033 0.000 1.006 35 L HN 0.699 nan 8.230 nan 0.000 0.454 36 T N -4.457 110.099 114.554 0.005 0.000 3.086 36 T HA 0.063 4.413 4.350 -0.000 0.000 0.250 36 T C 0.827 175.531 174.700 0.007 0.000 1.074 36 T CA -0.166 61.938 62.100 0.007 0.000 0.988 36 T CB -0.127 68.749 68.868 0.014 0.000 0.988 36 T HN 0.295 nan 8.240 nan 0.000 0.530 37 E N 2.006 122.209 120.200 0.006 0.000 2.354 37 E HA 0.214 4.563 4.350 -0.000 0.000 0.260 37 E C -0.503 176.102 176.600 0.008 0.000 1.405 37 E CA -0.219 56.184 56.400 0.007 0.000 1.728 37 E CB 0.066 29.769 29.700 0.006 0.000 1.471 37 E HN 0.414 nan 8.360 nan 0.000 0.441 38 T N -0.288 114.270 114.554 0.006 0.000 2.901 38 T HA 0.167 4.517 4.350 -0.000 0.000 0.293 38 T C 0.098 174.800 174.700 0.003 0.000 1.084 38 T CA -0.815 61.288 62.100 0.005 0.000 1.008 38 T CB 1.632 70.500 68.868 0.001 0.000 1.170 38 T HN 0.022 nan 8.240 nan 0.000 0.509 39 D N 0.969 121.371 120.400 0.003 0.000 2.342 39 D HA 0.061 4.701 4.640 -0.000 0.000 0.221 39 D C 0.155 176.454 176.300 -0.001 0.000 1.101 39 D CA 0.073 54.075 54.000 0.003 0.000 0.837 39 D CB 0.542 41.345 40.800 0.004 0.000 0.938 39 D HN 0.238 nan 8.370 nan 0.000 0.508 40 Q N 0.854 120.651 119.800 -0.005 0.000 2.235 40 Q HA 0.194 4.534 4.340 -0.000 0.000 0.250 40 Q C 0.369 176.359 176.000 -0.016 0.000 0.909 40 Q CA -0.386 55.409 55.803 -0.013 0.000 0.910 40 Q CB 1.836 30.560 28.738 -0.023 0.000 1.223 40 Q HN 0.110 nan 8.270 nan 0.000 0.432 41 R N 2.722 123.211 120.500 -0.018 0.000 2.458 41 R HA 0.137 4.477 4.340 -0.000 0.000 0.303 41 R C -0.653 175.633 176.300 -0.023 0.000 1.013 41 R CA 0.349 56.439 56.100 -0.016 0.000 1.026 41 R CB -0.132 30.158 30.300 -0.015 0.000 0.948 41 R HN 0.518 nan 8.270 nan 0.000 0.417 42 I N 4.096 124.657 120.570 -0.015 0.000 2.465 42 I HA 0.218 4.387 4.170 -0.000 0.000 0.291 42 I C -0.080 176.031 176.117 -0.009 0.000 1.014 42 I CA -0.865 60.425 61.300 -0.017 0.000 1.093 42 I CB 2.318 40.312 38.000 -0.010 0.000 1.267 42 I HN 0.646 nan 8.210 nan 0.000 0.431 43 T N 4.512 119.059 114.554 -0.012 0.000 2.829 43 T HA 0.805 5.155 4.350 -0.000 0.000 0.280 43 T C -0.640 174.058 174.700 -0.004 0.000 0.999 43 T CA -0.606 61.491 62.100 -0.006 0.000 0.983 43 T CB 1.568 70.431 68.868 -0.007 0.000 0.968 43 T HN 0.360 nan 8.240 nan 0.000 0.446 44 I N 1.758 122.330 120.570 0.004 0.000 2.545 44 I HA 0.664 4.834 4.170 -0.000 0.000 0.292 44 I C 0.344 176.465 176.117 0.006 0.000 1.040 44 I CA -1.162 60.145 61.300 0.010 0.000 1.068 44 I CB 2.500 40.517 38.000 0.030 0.000 1.251 44 I HN 0.949 nan 8.210 nan 0.000 0.424 45 G N 6.483 115.285 108.800 0.003 0.000 2.626 45 G HA2 0.733 4.693 3.960 -0.000 0.000 0.304 45 G HA3 0.733 4.693 3.960 -0.000 0.000 0.304 45 G C -1.162 173.740 174.900 0.004 0.000 1.385 45 G CA -0.383 44.716 45.100 -0.002 0.000 0.957 45 G HN 0.393 nan 8.290 nan 0.000 0.504 46 L N 1.659 122.884 121.223 0.004 0.000 2.341 46 L HA 0.430 4.770 4.340 -0.000 0.000 0.278 46 L C 0.451 177.323 176.870 0.002 0.000 1.005 46 L CA -0.835 54.010 54.840 0.009 0.000 0.818 46 L CB 1.709 43.773 42.059 0.008 0.000 1.259 46 L HN 0.817 nan 8.230 nan 0.000 0.418 47 N N 2.210 120.915 118.700 0.008 0.000 2.756 47 N HA -0.165 4.575 4.740 -0.000 0.000 0.248 47 N C -0.860 174.652 175.510 0.002 0.000 1.062 47 N CA -0.058 52.996 53.050 0.006 0.000 0.696 47 N CB -0.983 37.505 38.487 0.001 0.000 0.946 47 N HN 0.378 nan 8.380 nan 0.000 0.548 48 L N 0.728 121.951 121.223 -0.001 0.000 2.399 48 L HA 0.513 4.853 4.340 -0.000 0.000 0.266 48 L C -1.592 175.278 176.870 -0.001 0.000 1.114 48 L CA -1.773 53.063 54.840 -0.006 0.000 0.804 48 L CB 0.400 42.448 42.059 -0.019 0.000 1.146 48 L HN -0.079 nan 8.230 nan 0.000 0.451 49 P HA 0.103 nan 4.420 nan 0.000 0.275 49 P C -0.773 176.534 177.300 0.013 0.000 1.228 49 P CA -0.058 63.047 63.100 0.009 0.000 0.786 49 P CB 1.908 33.612 31.700 0.007 0.000 0.927 50 S N 0.682 116.401 115.700 0.031 0.000 2.752 50 S HA 0.700 5.170 4.470 -0.000 0.000 0.284 50 S C 0.669 175.307 174.600 0.063 0.000 1.189 50 S CA 0.019 58.254 58.200 0.058 0.000 0.835 50 S CB 0.926 64.181 63.200 0.091 0.000 1.192 50 S HN 0.450 nan 8.310 nan 0.000 0.506 51 G N 0.043 108.894 108.800 0.085 0.000 2.828 51 G HA2 0.199 4.159 3.960 -0.000 0.000 0.201 51 G HA3 0.199 4.159 3.960 -0.000 0.000 0.201 51 G C 0.449 175.376 174.900 0.046 0.000 1.102 51 G CA -0.022 45.112 45.100 0.056 0.000 0.815 51 G HN 0.684 nan 8.290 nan 0.000 0.590 52 E N 0.355 120.584 120.200 0.049 0.000 2.516 52 E HA 0.075 4.425 4.350 -0.000 0.000 0.199 52 E C 1.331 177.945 176.600 0.023 0.000 1.069 52 E CA 0.596 57.000 56.400 0.007 0.000 0.876 52 E CB -0.171 29.487 29.700 -0.070 0.000 0.843 52 E HN 0.705 nan 8.360 nan 0.000 0.530 53 M N -5.215 114.417 119.600 0.052 0.000 3.876 53 M HA 0.273 4.753 4.480 -0.000 0.000 0.546 53 M C 0.969 177.300 176.300 0.050 0.000 1.723 53 M CA 0.273 55.604 55.300 0.052 0.000 0.716 53 M CB 0.399 33.041 32.600 0.070 0.000 1.742 53 M HN 0.049 nan 8.290 nan 0.000 0.629 54 G N 2.637 111.465 108.800 0.047 0.000 5.266 54 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.262 54 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.262 54 G C 0.047 174.969 174.900 0.038 0.000 1.359 54 G CA 0.933 46.056 45.100 0.037 0.000 0.955 54 G HN 0.501 nan 8.290 nan 0.000 0.754 55 R N 1.304 121.827 120.500 0.039 0.000 2.621 55 R HA 0.706 5.046 4.340 -0.000 0.000 0.292 55 R C -0.002 176.323 176.300 0.042 0.000 0.969 55 R CA -0.200 55.920 56.100 0.033 0.000 0.887 55 R CB 1.539 31.854 30.300 0.025 0.000 1.180 55 R HN 0.908 nan 8.270 nan 0.000 0.450 56 K N 0.316 120.735 120.400 0.031 0.000 2.469 56 K HA 0.636 4.956 4.320 -0.000 0.000 0.268 56 K C -1.125 175.483 176.600 0.013 0.000 1.027 56 K CA -1.032 55.274 56.287 0.032 0.000 0.893 56 K CB 1.679 34.200 32.500 0.034 0.000 1.460 56 K HN 0.176 nan 8.250 nan 0.000 0.449 57 D N 0.209 120.620 120.400 0.018 0.000 2.299 57 D HA 0.557 5.197 4.640 -0.000 0.000 0.243 57 D C -1.365 174.930 176.300 -0.008 0.000 0.982 57 D CA -0.458 53.551 54.000 0.015 0.000 0.924 57 D CB 1.797 42.621 40.800 0.041 0.000 1.238 57 D HN 0.401 nan 8.370 nan 0.000 0.484 58 L N 1.357 122.573 121.223 -0.011 0.000 2.470 58 L HA 0.529 4.869 4.340 -0.000 0.000 0.268 58 L C -1.678 175.183 176.870 -0.014 0.000 0.964 58 L CA -0.306 54.517 54.840 -0.029 0.000 0.839 58 L CB 1.410 43.438 42.059 -0.051 0.000 1.276 58 L HN 0.360 nan 8.230 nan 0.000 0.403 59 I N 4.456 125.017 120.570 -0.016 0.000 2.433 59 I HA 0.462 4.632 4.170 -0.000 0.000 0.292 59 I C -0.537 175.560 176.117 -0.034 0.000 1.001 59 I CA -0.736 60.555 61.300 -0.015 0.000 1.119 59 I CB 1.800 39.795 38.000 -0.009 0.000 1.289 59 I HN 0.495 nan 8.210 nan 0.000 0.438 60 K N 7.294 127.673 120.400 -0.036 0.000 2.413 60 K HA 0.654 4.974 4.320 -0.000 0.000 0.257 60 K C -1.156 175.405 176.600 -0.064 0.000 0.946 60 K CA -0.507 55.748 56.287 -0.054 0.000 0.823 60 K CB 2.400 34.874 32.500 -0.043 0.000 1.109 60 K HN 0.494 nan 8.250 nan 0.000 0.427 61 I N 2.428 122.939 120.570 -0.098 0.000 2.448 61 I HA 0.190 4.360 4.170 -0.000 0.000 0.281 61 I C -0.120 175.904 176.117 -0.156 0.000 1.027 61 I CA -0.705 60.531 61.300 -0.106 0.000 1.111 61 I CB 1.682 39.620 38.000 -0.104 0.000 1.236 61 I HN 0.529 nan 8.210 nan 0.000 0.452 62 E N 5.761 125.890 120.200 -0.119 0.000 2.384 62 E HA 0.072 4.422 4.350 -0.000 0.000 0.266 62 E C 0.083 176.604 176.600 -0.132 0.000 1.012 62 E CA 0.117 56.440 56.400 -0.128 0.000 0.901 62 E CB 0.396 30.049 29.700 -0.079 0.000 0.967 62 E HN 0.513 nan 8.360 nan 0.000 0.435 63 N N 1.781 120.392 118.700 -0.148 0.000 2.721 63 N HA -0.172 4.568 4.740 -0.000 0.000 0.249 63 N C -1.230 174.243 175.510 -0.060 0.000 1.072 63 N CA 1.415 54.434 53.050 -0.053 0.000 0.710 63 N CB -1.425 37.069 38.487 0.012 0.000 0.993 63 N HN 0.338 nan 8.380 nan 0.000 0.547 64 T N -0.077 114.281 114.554 -0.326 0.000 2.909 64 T HA 0.756 5.106 4.350 -0.000 0.000 0.299 64 T C -0.554 173.801 174.700 -0.574 0.000 1.073 64 T CA -0.446 61.524 62.100 -0.216 0.000 0.999 64 T CB 1.486 70.275 68.868 -0.132 0.000 1.098 64 T HN 0.059 nan 8.240 nan 0.000 0.477 65 F N 0.873 120.811 119.950 -0.019 0.000 2.613 65 F HA 0.691 5.218 4.527 -0.000 0.000 0.314 65 F C -0.768 175.018 175.800 -0.024 0.000 1.075 65 F CA -1.275 56.712 58.000 -0.022 0.000 0.945 65 F CB 1.494 40.483 39.000 -0.020 0.000 1.310 65 F HN 0.214 nan 8.300 nan 0.000 0.467 66 L N 1.752 123.063 121.223 0.147 0.000 2.333 66 L HA 0.511 4.851 4.340 -0.000 0.000 0.280 66 L C -0.021 176.884 176.870 0.059 0.000 1.004 66 L CA -0.928 53.949 54.840 0.061 0.000 0.820 66 L CB 1.952 44.007 42.059 -0.007 0.000 1.247 66 L HN 0.751 nan 8.230 nan 0.000 0.416 67 S N 0.308 116.031 115.700 0.038 0.000 2.573 67 S HA -0.029 4.440 4.470 -0.000 0.000 0.277 67 S C 0.916 175.523 174.600 0.011 0.000 1.346 67 S CA -0.323 57.892 58.200 0.025 0.000 1.034 67 S CB 1.037 64.247 63.200 0.017 0.000 0.879 67 S HN 0.811 nan 8.310 nan 0.000 0.528 68 E N 0.524 120.729 120.200 0.009 0.000 2.396 68 E HA -0.209 4.141 4.350 -0.000 0.000 0.200 68 E C 0.607 177.204 176.600 -0.004 0.000 1.023 68 E CA 1.380 57.782 56.400 0.003 0.000 0.857 68 E CB -0.070 29.632 29.700 0.003 0.000 0.775 68 E HN 0.707 nan 8.360 nan 0.000 0.525 69 D N -0.157 120.241 120.400 -0.002 0.000 2.240 69 D HA -0.066 4.574 4.640 -0.000 0.000 0.206 69 D C 1.593 177.884 176.300 -0.015 0.000 0.963 69 D CA 0.478 54.477 54.000 -0.002 0.000 0.863 69 D CB 0.013 40.818 40.800 0.008 0.000 0.973 69 D HN 0.333 nan 8.370 nan 0.000 0.501 70 Q N 0.479 120.263 119.800 -0.027 0.000 2.291 70 Q HA -0.039 4.301 4.340 -0.000 0.000 0.205 70 Q C 2.208 178.133 176.000 -0.126 0.000 0.970 70 Q CA 0.561 56.322 55.803 -0.071 0.000 0.876 70 Q CB 0.408 29.112 28.738 -0.055 0.000 0.935 70 Q HN 0.122 nan 8.270 nan 0.000 0.455 71 V N 1.122 120.991 119.914 -0.076 0.000 2.446 71 V HA -0.181 3.939 4.120 -0.000 0.000 0.244 71 V C 1.345 177.401 176.094 -0.063 0.000 1.039 71 V CA 1.638 63.894 62.300 -0.075 0.000 1.045 71 V CB -0.293 31.509 31.823 -0.034 0.000 0.681 71 V HN 0.258 nan 8.190 nan 0.000 0.459 72 D N -0.182 120.195 120.400 -0.038 0.000 2.182 72 D HA -0.165 4.475 4.640 -0.000 0.000 0.201 72 D C 2.184 178.474 176.300 -0.016 0.000 0.986 72 D CA 0.836 54.823 54.000 -0.021 0.000 0.847 72 D CB -0.248 40.547 40.800 -0.009 0.000 0.942 72 D HN 0.337 nan 8.370 nan 0.000 0.467 73 Q N -0.192 119.590 119.800 -0.030 0.000 2.508 73 Q HA -0.003 4.337 4.340 -0.000 0.000 0.214 73 Q C 2.085 178.111 176.000 0.043 0.000 0.979 73 Q CA 0.309 56.123 55.803 0.018 0.000 0.911 73 Q CB -0.017 28.709 28.738 -0.020 0.000 0.969 73 Q HN 0.441 nan 8.270 nan 0.000 0.504 74 L N -0.909 120.296 121.223 -0.030 0.000 2.446 74 L HA 0.087 4.427 4.340 -0.000 0.000 0.219 74 L C 2.255 179.184 176.870 0.097 0.000 1.116 74 L CA 0.383 55.260 54.840 0.061 0.000 0.844 74 L CB -0.554 41.489 42.059 -0.026 0.000 0.970 74 L HN 0.021 nan 8.230 nan 0.000 0.457 75 A N 1.262 124.092 122.820 0.016 0.000 1.881 75 A HA -0.264 4.056 4.320 -0.000 0.000 0.219 75 A C 2.170 179.699 177.584 -0.092 0.000 1.215 75 A CA 1.958 53.977 52.037 -0.031 0.000 0.648 75 A CB -0.961 18.009 19.000 -0.050 0.000 0.832 75 A HN 0.401 nan 8.150 nan 0.000 0.455 76 L N -2.262 118.827 121.223 -0.224 0.000 2.450 76 L HA -0.177 4.163 4.340 -0.000 0.000 0.224 76 L C 2.120 178.724 176.870 -0.443 0.000 1.149 76 L CA 1.022 55.621 54.840 -0.402 0.000 0.816 76 L CB -0.380 41.320 42.059 -0.598 0.000 0.932 76 L HN 0.596 nan 8.230 nan 0.000 0.449 77 Y N -1.006 119.343 120.300 0.082 0.000 2.609 77 Y HA 0.357 4.907 4.550 -0.000 0.000 0.281 77 Y C 1.267 177.207 175.900 0.068 0.000 1.132 77 Y CA -0.040 58.112 58.100 0.087 0.000 1.264 77 Y CB 0.180 38.715 38.460 0.125 0.000 1.325 77 Y HN -0.069 nan 8.280 nan 0.000 0.514 78 A N 1.451 124.387 122.820 0.194 0.000 3.082 78 A HA 0.393 4.713 4.320 -0.000 0.000 0.328 78 A C -2.088 175.536 177.584 0.067 0.000 1.089 78 A CA -1.109 51.001 52.037 0.122 0.000 0.802 78 A CB 0.175 19.248 19.000 0.123 0.000 1.138 78 A HN 0.024 nan 8.150 nan 0.000 0.474 79 P HA -0.135 nan 4.420 nan 0.000 0.219 79 P C 0.457 177.763 177.300 0.010 0.000 1.150 79 P CA 1.273 64.379 63.100 0.009 0.000 0.814 79 P CB 0.381 32.076 31.700 -0.009 0.000 0.787 80 Q N -0.377 119.435 119.800 0.020 0.000 2.237 80 Q HA 0.435 4.775 4.340 -0.000 0.000 0.252 80 Q C 0.308 176.326 176.000 0.029 0.000 0.877 80 Q CA -0.354 55.453 55.803 0.007 0.000 1.011 80 Q CB 0.091 28.825 28.738 -0.007 0.000 1.118 80 Q HN 0.187 nan 8.270 nan 0.000 0.458 81 A N -0.162 122.690 122.820 0.053 0.000 2.252 81 A HA 0.772 5.092 4.320 -0.000 0.000 0.305 81 A C -0.160 177.470 177.584 0.076 0.000 1.097 81 A CA -0.327 51.765 52.037 0.091 0.000 0.849 81 A CB 0.873 19.919 19.000 0.077 0.000 1.142 81 A HN 0.164 nan 8.150 nan 0.000 0.499 82 T N 0.757 115.375 114.554 0.107 0.000 2.890 82 T HA 0.467 4.816 4.350 -0.000 0.000 0.295 82 T C -0.700 174.033 174.700 0.056 0.000 0.993 82 T CA -0.301 61.849 62.100 0.084 0.000 0.979 82 T CB 1.051 69.998 68.868 0.132 0.000 0.967 82 T HN 0.451 nan 8.240 nan 0.000 0.441 83 V N 4.753 124.685 119.914 0.031 0.000 2.509 83 V HA 0.449 4.569 4.120 -0.000 0.000 0.284 83 V C 0.111 176.217 176.094 0.021 0.000 1.047 83 V CA -0.792 61.516 62.300 0.014 0.000 0.952 83 V CB 1.127 32.951 31.823 0.002 0.000 0.988 83 V HN 0.778 nan 8.190 nan 0.000 0.469 84 N N 3.552 122.258 118.700 0.010 0.000 2.269 84 N HA 0.429 5.169 4.740 -0.000 0.000 0.304 84 N C 0.310 175.830 175.510 0.018 0.000 1.072 84 N CA -0.795 52.267 53.050 0.019 0.000 0.802 84 N CB 2.476 40.972 38.487 0.014 0.000 1.348 84 N HN 0.417 nan 8.380 nan 0.000 0.484 85 R N 0.718 121.255 120.500 0.063 0.000 2.300 85 R HA 0.132 4.472 4.340 -0.000 0.000 0.199 85 R C 0.249 176.625 176.300 0.127 0.000 0.920 85 R CA -0.288 55.896 56.100 0.141 0.000 1.046 85 R CB -0.540 29.878 30.300 0.196 0.000 0.984 85 R HN 0.734 nan 8.270 nan 0.000 0.493 86 I N 1.046 121.649 120.570 0.055 0.000 2.818 86 I HA -0.276 3.894 4.170 -0.000 0.000 0.164 86 I C -0.424 175.719 176.117 0.043 0.000 0.901 86 I CA 0.565 61.886 61.300 0.035 0.000 2.707 86 I CB -0.206 37.792 38.000 -0.004 0.000 0.628 86 I HN -0.083 nan 8.210 nan 0.000 0.354 87 D N 4.973 125.404 120.400 0.051 0.000 2.879 87 D HA 0.285 4.925 4.640 -0.000 0.000 0.236 87 D C -0.173 176.124 176.300 -0.006 0.000 1.171 87 D CA -0.634 53.391 54.000 0.042 0.000 0.868 87 D CB 1.259 42.117 40.800 0.096 0.000 1.598 87 D HN 0.717 nan 8.370 nan 0.000 0.497 88 N N 2.450 121.101 118.700 -0.081 0.000 2.727 88 N HA -0.267 4.473 4.740 -0.000 0.000 0.249 88 N C -0.444 175.089 175.510 0.037 0.000 1.048 88 N CA 1.025 54.035 53.050 -0.067 0.000 0.714 88 N CB -1.609 36.895 38.487 0.028 0.000 0.959 88 N HN 0.511 nan 8.380 nan 0.000 0.544 89 Y N -3.349 116.965 120.300 0.024 0.000 4.798 89 Y HA -0.323 4.227 4.550 -0.000 0.000 0.237 89 Y C 0.112 176.022 175.900 0.017 0.000 1.017 89 Y CA 1.210 59.319 58.100 0.016 0.000 2.010 89 Y CB -1.888 36.580 38.460 0.012 0.000 1.582 89 Y HN 0.427 nan 8.280 nan 0.000 0.621 90 E N -0.559 119.712 120.200 0.119 0.000 2.210 90 E HA 0.541 4.891 4.350 -0.000 0.000 0.266 90 E C -0.396 176.242 176.600 0.063 0.000 0.883 90 E CA -1.027 55.426 56.400 0.088 0.000 0.761 90 E CB 2.176 31.921 29.700 0.075 0.000 1.156 90 E HN -0.065 nan 8.360 nan 0.000 0.412 91 V N 4.637 124.585 119.914 0.057 0.000 2.357 91 V HA -0.093 4.027 4.120 -0.000 0.000 0.239 91 V C 1.420 177.542 176.094 0.048 0.000 1.168 91 V CA 0.376 62.705 62.300 0.048 0.000 1.262 91 V CB -0.817 31.032 31.823 0.043 0.000 1.314 91 V HN 0.648 nan 8.190 nan 0.000 0.486 92 V N 4.071 124.018 119.914 0.055 0.000 2.250 92 V HA -0.113 4.007 4.120 -0.000 0.000 0.240 92 V C 1.451 177.572 176.094 0.045 0.000 1.025 92 V CA 2.140 64.471 62.300 0.053 0.000 0.999 92 V CB -0.586 31.279 31.823 0.071 0.000 0.646 92 V HN 0.843 nan 8.190 nan 0.000 0.470 93 G N 0.032 108.864 108.800 0.053 0.000 2.730 93 G HA2 0.529 4.489 3.960 -0.000 0.000 0.291 93 G HA3 0.529 4.489 3.960 -0.000 0.000 0.291 93 G C -0.843 174.084 174.900 0.044 0.000 1.456 93 G CA -0.588 44.538 45.100 0.042 0.000 0.996 93 G HN 0.322 nan 8.290 nan 0.000 0.528 94 K N 0.765 121.187 120.400 0.036 0.000 2.168 94 K HA 0.649 4.969 4.320 -0.000 0.000 0.258 94 K C 0.121 176.738 176.600 0.028 0.000 1.010 94 K CA -0.341 55.967 56.287 0.034 0.000 0.929 94 K CB 1.188 33.708 32.500 0.034 0.000 0.998 94 K HN 0.634 nan 8.250 nan 0.000 0.479 95 S N 0.765 116.481 115.700 0.026 0.000 2.535 95 S HA 0.423 4.893 4.470 -0.000 0.000 0.272 95 S C -1.032 173.577 174.600 0.015 0.000 1.149 95 S CA -1.265 56.946 58.200 0.018 0.000 0.888 95 S CB 1.712 64.922 63.200 0.018 0.000 1.110 95 S HN 0.378 nan 8.310 nan 0.000 0.463 96 R N 1.099 121.604 120.500 0.008 0.000 2.407 96 R HA 0.557 4.897 4.340 -0.000 0.000 0.303 96 R C -2.951 173.349 176.300 -0.001 0.000 0.981 96 R CA -2.189 53.914 56.100 0.005 0.000 0.905 96 R CB 0.846 31.145 30.300 -0.001 0.000 1.099 96 R HN 0.498 nan 8.270 nan 0.000 0.459 97 P HA 0.042 nan 4.420 nan 0.000 0.270 97 P C -0.603 176.689 177.300 -0.013 0.000 1.242 97 P CA 0.137 63.232 63.100 -0.008 0.000 0.768 97 P CB 0.655 32.353 31.700 -0.003 0.000 0.820 98 S N 3.352 119.043 115.700 -0.014 0.000 2.549 98 S HA 0.434 4.904 4.470 -0.000 0.000 0.297 98 S C -0.162 174.426 174.600 -0.021 0.000 1.115 98 S CA -1.000 57.189 58.200 -0.017 0.000 1.059 98 S CB 0.702 63.895 63.200 -0.013 0.000 1.046 98 S HN 0.193 nan 8.310 nan 0.000 0.506 99 L N 4.194 125.400 121.223 -0.029 0.000 2.615 99 L HA 0.260 4.600 4.340 -0.000 0.000 0.271 99 L C -1.664 175.195 176.870 -0.018 0.000 1.183 99 L CA -0.715 54.104 54.840 -0.035 0.000 0.933 99 L CB -0.301 41.730 42.059 -0.048 0.000 1.199 99 L HN 0.618 nan 8.230 nan 0.000 0.487 100 P HA 0.129 nan 4.420 nan 0.000 0.277 100 P C -0.498 176.809 177.300 0.011 0.000 1.271 100 P CA -0.423 62.681 63.100 0.007 0.000 0.795 100 P CB 0.572 32.285 31.700 0.022 0.000 1.101 101 E N -0.359 119.852 120.200 0.018 0.000 2.481 101 E HA 0.164 4.514 4.350 -0.000 0.000 0.198 101 E C 0.101 176.724 176.600 0.039 0.000 1.027 101 E CA -0.201 56.212 56.400 0.022 0.000 0.900 101 E CB 0.368 30.076 29.700 0.013 0.000 0.993 101 E HN 0.321 nan 8.360 nan 0.000 0.482 102 R N 0.672 121.203 120.500 0.052 0.000 2.561 102 R HA 0.490 4.830 4.340 -0.000 0.000 0.266 102 R C -1.374 174.988 176.300 0.104 0.000 1.091 102 R CA -0.549 55.597 56.100 0.077 0.000 0.927 102 R CB 1.907 32.238 30.300 0.052 0.000 1.240 102 R HN 0.030 nan 8.270 nan 0.000 0.449 103 I N 2.434 123.098 120.570 0.157 0.000 2.447 103 I HA 0.336 4.506 4.170 -0.000 0.000 0.287 103 I C -0.782 175.476 176.117 0.235 0.000 1.023 103 I CA -0.701 60.712 61.300 0.188 0.000 1.083 103 I CB 1.987 40.091 38.000 0.173 0.000 1.245 103 I HN 0.398 nan 8.210 nan 0.000 0.434 104 D N 4.596 125.113 120.400 0.194 0.000 2.467 104 D HA 0.446 5.086 4.640 -0.000 0.000 0.245 104 D C 0.554 176.951 176.300 0.163 0.000 1.038 104 D CA -0.375 53.728 54.000 0.171 0.000 1.038 104 D CB 1.047 41.915 40.800 0.114 0.000 1.278 104 D HN 0.519 nan 8.370 nan 0.000 0.564 105 N N -1.055 117.725 118.700 0.133 0.000 1.978 105 N HA -0.268 4.472 4.740 -0.000 0.000 0.217 105 N C 1.639 177.187 175.510 0.063 0.000 0.677 105 N CA 2.316 55.420 53.050 0.090 0.000 4.021 105 N CB -1.284 37.245 38.487 0.069 0.000 0.740 105 N HN 0.389 nan 8.380 nan 0.000 0.276 106 V N -0.376 119.566 119.914 0.047 0.000 2.379 106 V HA 0.086 4.205 4.120 -0.000 0.000 0.245 106 V C 1.639 177.754 176.094 0.034 0.000 1.044 106 V CA 1.205 63.484 62.300 -0.035 0.000 1.036 106 V CB -0.570 31.170 31.823 -0.138 0.000 0.664 106 V HN 0.266 nan 8.190 nan 0.000 0.453 107 L N 0.581 121.878 121.223 0.123 0.000 2.466 107 L HA 0.489 4.828 4.340 -0.000 0.000 0.257 107 L C -0.303 176.689 176.870 0.204 0.000 1.189 107 L CA -0.352 54.545 54.840 0.095 0.000 0.813 107 L CB 1.164 43.177 42.059 -0.078 0.000 1.118 107 L HN 0.033 nan 8.230 nan 0.000 0.471 108 V N 0.282 120.271 119.914 0.125 0.000 2.588 108 V HA 0.173 4.293 4.120 -0.000 0.000 0.304 108 V C -0.305 175.932 176.094 0.239 0.000 1.042 108 V CA -0.779 61.639 62.300 0.197 0.000 0.877 108 V CB 1.904 33.778 31.823 0.086 0.000 0.996 108 V HN 0.903 nan 8.190 nan 0.000 0.425 109 C N 7.525 127.069 119.300 0.405 0.000 2.629 109 C HA 0.312 4.772 4.460 -0.000 0.000 0.410 109 C C -0.586 174.468 174.990 0.107 0.000 1.339 109 C CA -0.918 58.278 59.018 0.297 0.000 1.810 109 C CB 0.560 28.395 27.740 0.158 0.000 2.549 109 C HN 0.830 nan 8.230 nan 0.000 0.589 110 P HA -0.069 nan 4.420 nan 0.000 0.221 110 P C 0.023 177.300 177.300 -0.038 0.000 1.150 110 P CA 0.924 63.846 63.100 -0.296 0.000 0.800 110 P CB -0.157 31.150 31.700 -0.655 0.000 0.787 111 N N 0.062 118.792 118.700 0.050 0.000 2.416 111 N HA -0.029 4.711 4.740 -0.000 0.000 0.271 111 N C 1.056 176.753 175.510 0.311 0.000 1.245 111 N CA 0.339 53.548 53.050 0.264 0.000 0.940 111 N CB 0.022 38.725 38.487 0.360 0.000 1.175 111 N HN -0.064 nan 8.380 nan 0.000 0.483 112 S N 2.766 118.605 115.700 0.232 0.000 2.419 112 S HA -0.171 4.299 4.470 -0.000 0.000 0.233 112 S C 1.357 176.105 174.600 0.247 0.000 1.016 112 S CA 0.898 59.228 58.200 0.217 0.000 0.974 112 S CB -0.263 62.981 63.200 0.073 0.000 0.786 112 S HN 0.646 nan 8.310 nan 0.000 0.492 113 N N 0.563 119.363 118.700 0.167 0.000 2.383 113 N HA 0.107 4.847 4.740 -0.000 0.000 0.192 113 N C -0.028 175.524 175.510 0.070 0.000 1.141 113 N CA -0.151 52.966 53.050 0.111 0.000 0.851 113 N CB -0.191 38.344 38.487 0.080 0.000 0.976 113 N HN 0.558 nan 8.380 nan 0.000 0.465 114 C N 0.147 119.470 119.300 0.039 0.000 2.637 114 C HA 0.208 4.668 4.460 -0.000 0.000 0.418 114 C C 2.170 177.037 174.990 -0.205 0.000 1.319 114 C CA -0.806 58.148 59.018 -0.106 0.000 1.949 114 C CB -1.090 26.520 27.740 -0.216 0.000 2.639 114 C HN 0.503 nan 8.230 nan 0.000 0.594 115 I N 4.789 125.262 120.570 -0.161 0.000 2.567 115 I HA -0.122 4.048 4.170 -0.000 0.000 0.257 115 I C 2.528 178.454 176.117 -0.319 0.000 1.184 115 I CA 2.290 63.472 61.300 -0.196 0.000 1.451 115 I CB -0.093 37.797 38.000 -0.185 0.000 1.089 115 I HN 0.927 nan 8.210 nan 0.000 0.441 116 S N -0.843 114.588 115.700 -0.448 0.000 2.400 116 S HA -0.284 4.186 4.470 -0.000 0.000 0.232 116 S C 1.940 176.400 174.600 -0.234 0.000 1.025 116 S CA 1.627 59.555 58.200 -0.454 0.000 0.993 116 S CB -1.143 61.854 63.200 -0.339 0.000 0.808 116 S HN 0.674 nan 8.310 nan 0.000 0.478 117 H N 1.641 120.662 119.070 -0.082 0.000 2.326 117 H HA 0.235 4.791 4.556 -0.000 0.000 0.301 117 H C 2.452 177.746 175.328 -0.056 0.000 1.081 117 H CA 1.039 57.057 56.048 -0.050 0.000 1.334 117 H CB -0.235 29.510 29.762 -0.028 0.000 1.385 117 H HN 0.596 nan 8.280 nan 0.000 0.504 118 A N 0.523 123.376 122.820 0.056 0.000 2.218 118 A HA 0.019 4.339 4.320 -0.000 0.000 0.209 118 A C 0.509 178.074 177.584 -0.030 0.000 1.168 118 A CA 0.277 52.321 52.037 0.011 0.000 0.804 118 A CB 0.317 19.321 19.000 0.007 0.000 0.834 118 A HN 0.207 nan 8.150 nan 0.000 0.482 119 E N 0.269 120.425 120.200 -0.073 0.000 2.221 119 E HA 0.314 4.664 4.350 -0.000 0.000 0.268 119 E C -2.605 173.943 176.600 -0.086 0.000 0.933 119 E CA -2.232 54.111 56.400 -0.094 0.000 0.809 119 E CB 1.058 30.668 29.700 -0.151 0.000 1.190 119 E HN 0.023 nan 8.360 nan 0.000 0.406 120 P HA 0.056 nan 4.420 nan 0.000 0.226 120 P C -0.334 176.937 177.300 -0.047 0.000 1.783 120 P CA 0.038 63.112 63.100 -0.043 0.000 0.980 120 P CB -0.371 31.313 31.700 -0.027 0.000 1.967 121 V N -1.758 118.112 119.914 -0.073 0.000 2.876 121 V HA 0.626 4.746 4.120 -0.000 0.000 0.312 121 V C 0.047 176.143 176.094 0.004 0.000 1.085 121 V CA -1.216 61.053 62.300 -0.051 0.000 0.945 121 V CB 1.734 33.450 31.823 -0.178 0.000 1.017 121 V HN 0.205 nan 8.190 nan 0.000 0.428 122 S N 2.932 118.675 115.700 0.071 0.000 2.548 122 S HA 0.452 4.922 4.470 -0.000 0.000 0.277 122 S C 0.560 175.247 174.600 0.145 0.000 1.315 122 S CA 0.214 58.467 58.200 0.088 0.000 1.050 122 S CB 0.553 63.801 63.200 0.080 0.000 0.918 122 S HN 1.972 nan 8.310 nan 0.000 0.497 123 S N 3.583 119.359 115.700 0.126 0.000 2.589 123 S HA 0.512 4.982 4.470 -0.000 0.000 0.265 123 S C -0.001 174.641 174.600 0.070 0.000 1.342 123 S CA -0.371 57.905 58.200 0.128 0.000 1.005 123 S CB 0.937 64.260 63.200 0.205 0.000 0.909 123 S HN 1.112 nan 8.310 nan 0.000 0.555 124 S N 0.785 116.391 115.700 -0.157 0.000 2.582 124 S HA 0.599 5.069 4.470 -0.000 0.000 0.287 124 S C -1.856 172.469 174.600 -0.458 0.000 1.146 124 S CA -0.827 57.278 58.200 -0.157 0.000 0.941 124 S CB -0.014 63.095 63.200 -0.151 0.000 1.115 124 S HN 0.594 nan 8.310 nan 0.000 0.458 125 F N 2.141 122.105 119.950 0.023 0.000 2.577 125 F HA 0.828 5.355 4.527 -0.000 0.000 0.318 125 F C 0.493 176.305 175.800 0.019 0.000 1.065 125 F CA -0.670 57.349 58.000 0.031 0.000 0.929 125 F CB 2.014 41.050 39.000 0.061 0.000 1.237 125 F HN 0.734 nan 8.300 nan 0.000 0.468 126 A N 1.605 124.543 122.820 0.195 0.000 2.301 126 A HA 0.725 5.045 4.320 -0.000 0.000 0.298 126 A C -0.888 176.772 177.584 0.127 0.000 1.185 126 A CA -0.579 51.524 52.037 0.110 0.000 0.830 126 A CB 0.489 19.525 19.000 0.061 0.000 1.112 126 A HN 0.543 nan 8.150 nan 0.000 0.508 127 V N 2.724 122.687 119.914 0.081 0.000 2.539 127 V HA 0.657 4.777 4.120 -0.000 0.000 0.292 127 V C 0.413 176.523 176.094 0.027 0.000 1.045 127 V CA -0.495 61.836 62.300 0.050 0.000 0.945 127 V CB 1.288 33.125 31.823 0.023 0.000 0.993 127 V HN 0.935 nan 8.190 nan 0.000 0.464 128 R N 2.971 123.480 120.500 0.015 0.000 2.508 128 R HA 0.335 4.675 4.340 -0.000 0.000 0.283 128 R C -0.948 175.346 176.300 -0.010 0.000 1.120 128 R CA -0.722 55.382 56.100 0.006 0.000 0.958 128 R CB 1.580 31.891 30.300 0.019 0.000 1.215 128 R HN 0.800 nan 8.270 nan 0.000 0.427 129 K N 3.283 123.669 120.400 -0.023 0.000 2.249 129 K HA 0.238 4.558 4.320 -0.000 0.000 0.280 129 K C 0.083 176.673 176.600 -0.017 0.000 1.033 129 K CA -0.102 56.164 56.287 -0.035 0.000 0.946 129 K CB 0.797 33.272 32.500 -0.042 0.000 1.005 129 K HN 0.590 nan 8.250 nan 0.000 0.469 130 R N 2.726 123.219 120.500 -0.011 0.000 2.572 130 R HA 0.220 4.560 4.340 -0.000 0.000 0.370 130 R C -0.857 175.446 176.300 0.004 0.000 1.005 130 R CA 0.148 56.249 56.100 0.002 0.000 1.146 130 R CB 1.016 31.325 30.300 0.015 0.000 1.390 130 R HN 0.805 nan 8.270 nan 0.000 0.553 131 A N 1.758 124.576 122.820 -0.003 0.000 2.348 131 A HA -0.239 4.081 4.320 -0.000 0.000 0.653 131 A C 0.227 177.820 177.584 0.016 0.000 0.215 131 A CA 0.657 52.695 52.037 0.002 0.000 0.165 131 A CB -1.239 17.762 19.000 0.002 0.000 3.786 131 A HN 0.745 nan 8.150 nan 0.000 0.522 132 N N -1.263 117.450 118.700 0.022 0.000 2.780 132 N HA -0.198 4.542 4.740 -0.000 0.000 0.196 132 N C -0.184 175.381 175.510 0.092 0.000 1.276 132 N CA 3.167 56.243 53.050 0.044 0.000 1.807 132 N CB -0.924 37.586 38.487 0.038 0.000 0.922 132 N HN 1.898 nan 8.380 nan 0.000 0.521 133 D N -0.318 120.138 120.400 0.094 0.000 2.759 133 D HA 0.549 5.189 4.640 -0.000 0.000 0.321 133 D C -1.128 175.188 176.300 0.027 0.000 1.267 133 D CA -0.514 53.606 54.000 0.200 0.000 0.933 133 D CB 0.673 41.631 40.800 0.263 0.000 1.431 133 D HN 0.132 nan 8.370 nan 0.000 0.504 134 I N 0.248 120.821 120.570 0.005 0.000 2.436 134 I HA 0.587 4.757 4.170 -0.000 0.000 0.289 134 I C -0.207 175.955 176.117 0.076 0.000 1.010 134 I CA -1.131 60.113 61.300 -0.093 0.000 1.098 134 I CB 1.879 39.663 38.000 -0.360 0.000 1.266 134 I HN 0.592 nan 8.210 nan 0.000 0.434 135 A N 7.826 130.678 122.820 0.053 0.000 2.328 135 A HA 0.776 5.096 4.320 -0.000 0.000 0.284 135 A C -0.661 176.984 177.584 0.101 0.000 1.160 135 A CA -0.293 51.795 52.037 0.086 0.000 0.818 135 A CB 0.362 19.398 19.000 0.059 0.000 1.087 135 A HN 0.694 nan 8.150 nan 0.000 0.504 136 L N 2.607 123.925 121.223 0.157 0.000 2.349 136 L HA 0.479 4.819 4.340 -0.000 0.000 0.278 136 L C 0.098 177.213 176.870 0.409 0.000 0.996 136 L CA -0.394 54.579 54.840 0.221 0.000 0.825 136 L CB 1.736 43.814 42.059 0.033 0.000 1.243 136 L HN 0.739 nan 8.230 nan 0.000 0.412 137 K N 2.890 123.512 120.400 0.369 0.000 2.265 137 K HA 0.330 4.650 4.320 -0.000 0.000 0.267 137 K C -0.709 176.031 176.600 0.233 0.000 0.994 137 K CA -0.536 55.928 56.287 0.295 0.000 0.860 137 K CB 1.554 34.128 32.500 0.124 0.000 1.099 137 K HN 0.694 nan 8.250 nan 0.000 0.448 138 C N 5.378 124.782 119.300 0.173 0.000 2.629 138 C HA 0.088 4.548 4.460 -0.000 0.000 0.410 138 C C 1.852 176.689 174.990 -0.254 0.000 1.339 138 C CA -0.071 58.754 59.018 -0.322 0.000 1.810 138 C CB -0.326 27.310 27.740 -0.172 0.000 2.549 138 C HN 1.118 nan 8.230 nan 0.000 0.589 139 K N 3.348 123.495 120.400 -0.422 0.000 2.074 139 K HA -0.175 4.145 4.320 -0.000 0.000 0.209 139 K C 1.043 177.363 176.600 -0.467 0.000 1.048 139 K CA 2.239 58.255 56.287 -0.452 0.000 0.926 139 K CB -0.189 31.929 32.500 -0.636 0.000 0.713 139 K HN 0.898 nan 8.250 nan 0.000 0.444 140 Y N 0.086 120.298 120.300 -0.147 0.000 2.176 140 Y HA -0.155 4.395 4.550 -0.000 0.000 0.291 140 Y C 2.765 178.624 175.900 -0.068 0.000 1.122 140 Y CA 0.635 58.673 58.100 -0.103 0.000 1.128 140 Y CB -0.967 37.417 38.460 -0.127 0.000 1.005 140 Y HN 0.136 nan 8.280 nan 0.000 0.509 141 C N -0.097 119.253 119.300 0.083 0.000 2.386 141 C HA -0.232 4.228 4.460 -0.000 0.000 0.279 141 C C 1.625 176.645 174.990 0.051 0.000 1.208 141 C CA 2.151 61.221 59.018 0.085 0.000 1.747 141 C CB -0.890 26.942 27.740 0.154 0.000 2.046 141 C HN 0.742 nan 8.230 nan 0.000 0.453 142 E N -2.138 118.078 120.200 0.027 0.000 4.217 142 E HA -0.147 4.203 4.350 -0.000 0.000 0.365 142 E C -0.377 176.232 176.600 0.015 0.000 0.647 142 E CA 0.497 56.901 56.400 0.006 0.000 1.399 142 E CB -1.062 28.634 29.700 -0.006 0.000 1.766 142 E HN 0.572 nan 8.360 nan 0.000 0.394 143 K N 1.538 121.970 120.400 0.054 0.000 2.218 143 K HA 0.329 4.649 4.320 -0.000 0.000 0.276 143 K C 0.027 176.569 176.600 -0.097 0.000 1.022 143 K CA 0.056 56.299 56.287 -0.073 0.000 0.946 143 K CB 1.192 33.662 32.500 -0.051 0.000 1.000 143 K HN 0.152 nan 8.250 nan 0.000 0.468 144 E N 2.168 122.166 120.200 -0.338 0.000 2.171 144 E HA 0.432 4.782 4.350 -0.000 0.000 0.271 144 E C -1.286 175.058 176.600 -0.426 0.000 0.916 144 E CA -0.544 55.758 56.400 -0.162 0.000 0.774 144 E CB 0.708 30.371 29.700 -0.061 0.000 1.128 144 E HN 0.245 nan 8.360 nan 0.000 0.403 145 F N 1.059 121.064 119.950 0.092 0.000 2.603 145 F HA 0.348 4.875 4.527 -0.000 0.000 0.317 145 F C 0.388 176.208 175.800 0.032 0.000 1.066 145 F CA -1.055 56.977 58.000 0.053 0.000 0.941 145 F CB 1.767 40.796 39.000 0.049 0.000 1.291 145 F HN 0.246 nan 8.300 nan 0.000 0.472 146 S N 0.977 116.802 115.700 0.208 0.000 2.564 146 S HA 0.054 4.524 4.470 -0.000 0.000 0.278 146 S C 1.423 176.072 174.600 0.083 0.000 1.333 146 S CA -0.449 57.831 58.200 0.133 0.000 1.048 146 S CB 0.170 63.407 63.200 0.061 0.000 0.900 146 S HN 0.804 nan 8.310 nan 0.000 0.505 147 H N 4.458 123.520 119.070 -0.013 0.000 2.489 147 H HA -0.058 4.498 4.556 -0.000 0.000 0.295 147 H C 1.215 176.507 175.328 -0.060 0.000 1.082 147 H CA 1.591 57.595 56.048 -0.073 0.000 1.295 147 H CB -0.526 29.179 29.762 -0.094 0.000 1.380 147 H HN 0.581 nan 8.280 nan 0.000 0.548 148 N N 0.741 119.039 118.700 -0.671 0.000 2.381 148 N HA -0.067 4.672 4.740 -0.000 0.000 0.182 148 N C 1.912 177.302 175.510 -0.200 0.000 1.025 148 N CA 1.066 53.828 53.050 -0.479 0.000 0.888 148 N CB 0.238 38.502 38.487 -0.372 0.000 0.965 148 N HN 0.298 nan 8.380 nan 0.000 0.438 149 V N 0.041 119.886 119.914 -0.116 0.000 2.575 149 V HA -0.032 4.088 4.120 -0.000 0.000 0.242 149 V C 2.349 178.384 176.094 -0.098 0.000 1.045 149 V CA 0.614 62.882 62.300 -0.053 0.000 1.065 149 V CB -0.109 31.745 31.823 0.052 0.000 0.717 149 V HN -0.029 nan 8.190 nan 0.000 0.467 150 V N 0.001 119.833 119.914 -0.136 0.000 2.307 150 V HA -0.164 3.955 4.120 -0.000 0.000 0.245 150 V C 2.365 178.369 176.094 -0.150 0.000 1.045 150 V CA 1.513 63.683 62.300 -0.218 0.000 1.024 150 V CB -0.486 31.125 31.823 -0.353 0.000 0.651 150 V HN 0.338 nan 8.190 nan 0.000 0.449 151 L N 0.146 121.302 121.223 -0.111 0.000 2.095 151 L HA 0.140 4.480 4.340 -0.000 0.000 0.204 151 L C 1.949 178.801 176.870 -0.030 0.000 1.080 151 L CA 1.755 56.572 54.840 -0.039 0.000 0.759 151 L CB -1.478 40.576 42.059 -0.009 0.000 0.914 151 L HN 0.383 nan 8.230 nan 0.000 0.439 152 A N 1.427 124.210 122.820 -0.060 0.000 3.046 152 A HA 0.098 4.418 4.320 -0.000 0.000 0.259 152 A C 0.530 178.091 177.584 -0.039 0.000 1.843 152 A CA 0.003 52.013 52.037 -0.044 0.000 1.451 152 A CB -1.055 17.909 19.000 -0.060 0.000 1.025 152 A HN 0.353 nan 8.150 nan 0.000 0.625 153 N N 0.000 118.680 118.700 -0.033 0.000 1.763 153 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 153 N CA 0.000 53.030 53.050 -0.034 0.000 0.885 153 N CB 0.000 38.461 38.487 -0.043 0.000 1.341 153 N HN 0.000 nan 8.380 nan 0.000 0.667