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 1y89_1_A DATA FIRST_RESID 2 DATA SEQUENCE INHKIFPTAD AVVKSLADDX LAYSQQGQPV HISLSGGSTP KXLFKLLASQ DATA SEQUENCE PYANDIQWKN LHFWWGDERC VAPDDAESNY GEANALLFSK INXPAQNIHR DATA SEQUENCE ILGENEPQAE AERFAQAXAH VIPTENGTPV FDWILLGVGA DGHTASLFPG DATA SEQUENCE QTDYADANLS VVASHPESGQ LRVSKTAKVL QAAKRISYLV LGAGKAEIVE DATA SEQUENCE QIHTTPAEQL PYPAAKIHST SGVTEWYLDS DAAAKIA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.228 176.117 0.185 0.000 1.063 2 I CA 0.000 61.394 61.300 0.156 0.000 1.566 2 I CB 0.000 38.110 38.000 0.183 0.000 1.214 3 N N 4.916 123.715 118.700 0.166 0.000 2.442 3 N HA 0.522 5.264 4.740 0.004 0.000 0.274 3 N C -1.756 173.854 175.510 0.167 0.000 1.002 3 N CA -0.400 52.754 53.050 0.172 0.000 0.910 3 N CB 0.916 39.476 38.487 0.122 0.000 1.244 3 N HN 0.532 nan 8.380 nan 0.000 0.492 4 H N 1.452 120.605 119.070 0.138 0.000 2.459 4 H HA 0.472 5.030 4.556 0.004 0.000 0.332 4 H C -0.404 174.913 175.328 -0.018 0.000 1.094 4 H CA -0.352 55.783 56.048 0.146 0.000 1.224 4 H CB 1.188 31.024 29.762 0.124 0.000 1.449 4 H HN 0.229 nan 8.280 nan 0.000 0.484 5 K N 3.444 123.855 120.400 0.018 0.000 2.376 5 K HA 0.501 4.823 4.320 0.004 0.000 0.257 5 K C -0.806 175.689 176.600 -0.175 0.000 0.939 5 K CA -0.496 55.639 56.287 -0.253 0.000 0.809 5 K CB 2.280 34.447 32.500 -0.554 0.000 1.121 5 K HN 0.471 nan 8.250 nan 0.000 0.425 6 I N 3.768 124.180 120.570 -0.263 0.000 2.382 6 I HA 0.348 4.521 4.170 0.004 0.000 0.286 6 I C -0.775 175.203 176.117 -0.231 0.000 1.002 6 I CA -0.732 60.502 61.300 -0.110 0.000 1.135 6 I CB 0.641 38.608 38.000 -0.056 0.000 1.288 6 I HN 0.371 nan 8.210 nan 0.000 0.448 7 F N 7.016 126.978 119.950 0.021 0.000 2.470 7 F HA 0.446 4.976 4.527 0.004 0.000 0.329 7 F C -1.329 174.487 175.800 0.027 0.000 1.072 7 F CA -1.816 56.200 58.000 0.026 0.000 0.989 7 F CB 0.885 39.915 39.000 0.050 0.000 1.193 7 F HN 0.318 nan 8.300 nan 0.000 0.481 8 P HA 0.005 nan 4.420 nan 0.000 0.227 8 P C -0.052 177.318 177.300 0.116 0.000 1.161 8 P CA 0.943 64.118 63.100 0.124 0.000 0.788 8 P CB 0.297 32.053 31.700 0.094 0.000 0.822 9 T N -5.869 108.768 114.554 0.139 0.000 2.868 9 T HA 0.663 5.015 4.350 0.004 0.000 0.306 9 T C 0.945 175.681 174.700 0.059 0.000 1.224 9 T CA -0.196 61.953 62.100 0.082 0.000 1.012 9 T CB 1.491 70.394 68.868 0.059 0.000 1.221 9 T HN -0.109 nan 8.240 nan 0.000 0.499 10 A N 0.810 123.644 122.820 0.023 0.000 1.933 10 A HA -0.015 4.307 4.320 0.004 0.000 0.218 10 A C 1.872 179.421 177.584 -0.058 0.000 1.175 10 A CA 1.779 53.804 52.037 -0.019 0.000 0.628 10 A CB -1.058 17.930 19.000 -0.021 0.000 0.814 10 A HN 0.893 nan 8.150 nan 0.000 0.444 11 D N 0.201 120.583 120.400 -0.029 0.000 2.123 11 D HA -0.120 4.523 4.640 0.004 0.000 0.196 11 D C 2.212 178.478 176.300 -0.057 0.000 0.992 11 D CA 1.627 55.608 54.000 -0.033 0.000 0.833 11 D CB -0.359 40.443 40.800 0.003 0.000 0.954 11 D HN 0.436 nan 8.370 nan 0.000 0.455 12 A N 0.435 123.231 122.820 -0.040 0.000 1.930 12 A HA -0.104 4.219 4.320 0.004 0.000 0.217 12 A C 2.553 179.896 177.584 -0.403 0.000 1.175 12 A CA 1.025 53.035 52.037 -0.044 0.000 0.627 12 A CB -0.638 18.463 19.000 0.168 0.000 0.815 12 A HN 0.136 nan 8.150 nan 0.000 0.443 13 V N -0.433 119.128 119.914 -0.589 0.000 2.255 13 V HA -0.253 3.869 4.120 0.004 0.000 0.247 13 V C 2.532 178.370 176.094 -0.427 0.000 1.051 13 V CA 2.201 63.977 62.300 -0.873 0.000 1.018 13 V CB -0.855 30.746 31.823 -0.370 0.000 0.641 13 V HN 0.359 nan 8.190 nan 0.000 0.445 14 V N -0.162 119.599 119.914 -0.255 0.000 2.515 14 V HA -0.204 3.918 4.120 0.004 0.000 0.250 14 V C 2.448 178.450 176.094 -0.154 0.000 1.058 14 V CA 1.996 64.181 62.300 -0.192 0.000 1.064 14 V CB -0.609 31.109 31.823 -0.175 0.000 0.675 14 V HN 0.540 nan 8.190 nan 0.000 0.461 15 K N 0.760 121.090 120.400 -0.116 0.000 2.032 15 K HA -0.183 4.139 4.320 0.004 0.000 0.209 15 K C 2.447 179.054 176.600 0.011 0.000 1.048 15 K CA 2.127 58.393 56.287 -0.034 0.000 0.927 15 K CB -0.870 31.650 32.500 0.033 0.000 0.712 15 K HN 0.343 nan 8.250 nan 0.000 0.441 16 S N -0.249 115.451 115.700 0.001 0.000 2.370 16 S HA -0.078 4.395 4.470 0.004 0.000 0.226 16 S C 1.856 176.562 174.600 0.176 0.000 1.033 16 S CA 1.394 59.677 58.200 0.139 0.000 1.011 16 S CB -0.319 63.022 63.200 0.236 0.000 0.852 16 S HN 0.376 nan 8.310 nan 0.000 0.457 17 L N 0.911 122.207 121.223 0.123 0.000 2.056 17 L HA -0.036 4.306 4.340 0.004 0.000 0.207 17 L C 2.947 179.938 176.870 0.202 0.000 1.078 17 L CA 1.234 56.212 54.840 0.229 0.000 0.749 17 L CB -0.673 41.400 42.059 0.023 0.000 0.901 17 L HN 0.403 nan 8.230 nan 0.000 0.433 18 A N -0.272 122.535 122.820 -0.022 0.000 1.930 18 A HA -0.195 4.127 4.320 0.004 0.000 0.217 18 A C 1.912 179.499 177.584 0.005 0.000 1.175 18 A CA 1.702 53.614 52.037 -0.208 0.000 0.627 18 A CB -0.427 18.085 19.000 -0.815 0.000 0.815 18 A HN 0.332 nan 8.150 nan 0.000 0.443 19 D N 0.674 121.146 120.400 0.120 0.000 2.144 19 D HA -0.063 4.579 4.640 0.004 0.000 0.199 19 D C 0.336 176.711 176.300 0.126 0.000 0.984 19 D CA 0.847 54.973 54.000 0.209 0.000 0.834 19 D CB -0.384 40.519 40.800 0.173 0.000 0.955 19 D HN 0.358 nan 8.370 nan 0.000 0.465 23 A N -0.268 122.556 122.820 0.007 0.000 1.902 23 A HA -0.167 4.155 4.320 0.004 0.000 0.217 23 A C 1.953 179.502 177.584 -0.058 0.000 1.181 23 A CA 2.215 54.209 52.037 -0.071 0.000 0.623 23 A CB -0.978 17.921 19.000 -0.167 0.000 0.818 23 A HN 0.575 nan 8.150 nan 0.000 0.443 24 Y N 1.297 121.586 120.300 -0.017 0.000 2.151 24 Y HA -0.244 4.307 4.550 0.003 0.000 0.284 24 Y C 3.162 179.046 175.900 -0.027 0.000 1.166 24 Y CA 1.654 59.746 58.100 -0.014 0.000 1.163 24 Y CB -0.630 37.852 38.460 0.037 0.000 0.974 24 Y HN 0.495 nan 8.280 nan 0.000 0.511 25 S N -0.551 115.219 115.700 0.117 0.000 2.474 25 S HA -0.180 4.292 4.470 0.004 0.000 0.235 25 S C 1.408 176.000 174.600 -0.013 0.000 0.997 25 S CA 1.027 59.227 58.200 -0.000 0.000 0.949 25 S CB -0.386 62.739 63.200 -0.125 0.000 0.766 25 S HN 0.597 nan 8.310 nan 0.000 0.517 26 Q N 0.296 120.094 119.800 -0.003 0.000 2.280 26 Q HA 0.218 4.560 4.340 0.004 0.000 0.202 26 Q C 1.172 177.170 176.000 -0.003 0.000 0.903 26 Q CA 0.035 55.829 55.803 -0.014 0.000 0.948 26 Q CB 0.096 28.819 28.738 -0.024 0.000 1.058 26 Q HN 0.725 nan 8.270 nan 0.000 0.493 27 Q N -0.621 119.188 119.800 0.014 0.000 2.320 27 Q HA 0.128 4.470 4.340 0.004 0.000 0.201 27 Q C 0.743 176.752 176.000 0.014 0.000 0.910 27 Q CA 0.297 56.110 55.803 0.017 0.000 0.946 27 Q CB 0.648 29.409 28.738 0.038 0.000 1.062 27 Q HN 0.467 nan 8.270 nan 0.000 0.503 28 G N 2.222 111.029 108.800 0.010 0.000 2.225 28 G HA2 -0.318 3.644 3.960 0.004 0.000 0.267 28 G HA3 -0.318 3.644 3.960 0.004 0.000 0.267 28 G C -0.111 174.797 174.900 0.014 0.000 1.024 28 G CA 0.978 46.084 45.100 0.010 0.000 0.784 28 G HN 0.488 nan 8.290 nan 0.000 0.507 29 Q N -2.117 117.694 119.800 0.018 0.000 2.522 29 Q HA 0.638 4.980 4.340 0.004 0.000 0.285 29 Q C -3.374 172.632 176.000 0.011 0.000 0.982 29 Q CA -2.280 53.533 55.803 0.016 0.000 0.805 29 Q CB 1.299 30.045 28.738 0.013 0.000 1.457 29 Q HN 0.080 nan 8.270 nan 0.000 0.394 30 P HA 0.131 nan 4.420 nan 0.000 0.268 30 P C -1.056 176.163 177.300 -0.134 0.000 1.204 30 P CA -0.111 62.947 63.100 -0.071 0.000 0.768 30 P CB 0.704 32.297 31.700 -0.179 0.000 0.842 31 V N 4.560 124.371 119.914 -0.171 0.000 2.483 31 V HA 0.229 4.351 4.120 0.004 0.000 0.297 31 V C -0.140 175.798 176.094 -0.260 0.000 1.027 31 V CA -0.595 61.605 62.300 -0.168 0.000 0.855 31 V CB 1.212 32.973 31.823 -0.103 0.000 0.995 31 V HN 0.569 nan 8.190 nan 0.000 0.424 32 H N 5.536 124.592 119.070 -0.023 0.000 2.594 32 H HA 0.566 5.124 4.556 0.004 0.000 0.304 32 H C -0.630 174.836 175.328 0.231 0.000 1.068 32 H CA -0.121 55.961 56.048 0.057 0.000 1.308 32 H CB 1.729 31.276 29.762 -0.358 0.000 1.409 32 H HN 0.481 nan 8.280 nan 0.000 0.460 33 I N 1.893 122.755 120.570 0.487 0.000 2.465 33 I HA 0.096 4.268 4.170 0.004 0.000 0.291 33 I C 0.311 176.733 176.117 0.508 0.000 1.014 33 I CA -0.496 61.062 61.300 0.430 0.000 1.093 33 I CB 1.960 40.144 38.000 0.306 0.000 1.267 33 I HN 0.338 nan 8.210 nan 0.000 0.431 34 S N 7.074 122.884 115.700 0.184 0.000 2.442 34 S HA 0.656 5.129 4.470 0.004 0.000 0.297 34 S C -0.677 173.783 174.600 -0.234 0.000 1.131 34 S CA -0.570 57.578 58.200 -0.087 0.000 1.092 34 S CB 0.465 63.344 63.200 -0.536 0.000 0.998 34 S HN 0.433 nan 8.310 nan 0.000 0.478 35 L N 4.393 125.404 121.223 -0.353 0.000 2.309 35 L HA 0.525 4.867 4.340 0.004 0.000 0.282 35 L C 0.543 177.268 176.870 -0.240 0.000 1.036 35 L CA -0.699 53.899 54.840 -0.403 0.000 0.806 35 L CB 2.013 43.697 42.059 -0.625 0.000 1.220 35 L HN 0.754 nan 8.230 nan 0.000 0.429 36 S N 0.911 116.524 115.700 -0.147 0.000 2.713 36 S HA 0.790 5.262 4.470 0.004 0.000 0.283 36 S C 0.049 174.695 174.600 0.078 0.000 1.161 36 S CA -0.515 57.670 58.200 -0.024 0.000 0.999 36 S CB 1.917 65.051 63.200 -0.110 0.000 1.039 36 S HN 0.686 nan 8.310 nan 0.000 0.548 37 G N -1.414 107.459 108.800 0.123 0.000 2.705 37 G HA2 0.776 4.738 3.960 0.004 0.000 0.299 37 G HA3 0.776 4.738 3.960 0.004 0.000 0.299 37 G C 0.224 175.140 174.900 0.026 0.000 1.315 37 G CA -0.604 44.575 45.100 0.132 0.000 1.045 37 G HN 1.765 nan 8.290 nan 0.000 0.517 38 G N -1.569 107.241 108.800 0.017 0.000 2.434 38 G HA2 0.114 4.076 3.960 0.004 0.000 0.671 38 G HA3 0.114 4.076 3.960 0.004 0.000 0.671 38 G C 0.909 175.764 174.900 -0.075 0.000 1.280 38 G CA 0.444 45.533 45.100 -0.019 0.000 0.975 38 G HN 1.140 nan 8.290 nan 0.000 0.510 39 S N -0.706 114.954 115.700 -0.067 0.000 2.368 39 S HA -0.085 4.387 4.470 0.004 0.000 0.225 39 S C 2.567 177.084 174.600 -0.138 0.000 1.030 39 S CA 2.509 60.660 58.200 -0.081 0.000 0.999 39 S CB -0.431 62.740 63.200 -0.049 0.000 0.844 39 S HN 0.874 nan 8.310 nan 0.000 0.459 40 T N 2.550 117.012 114.554 -0.154 0.000 2.732 40 T HA -0.008 4.344 4.350 0.004 0.000 0.261 40 T C -0.680 173.810 174.700 -0.351 0.000 1.040 40 T CA 1.079 63.056 62.100 -0.204 0.000 1.145 40 T CB -1.405 67.366 68.868 -0.162 0.000 0.866 40 T HN 0.289 nan 8.240 nan 0.000 0.427 41 P HA -0.101 nan 4.420 nan 0.000 0.216 41 P C 0.854 177.451 177.300 -1.171 0.000 1.154 41 P CA 1.127 63.723 63.100 -0.840 0.000 0.865 41 P CB -0.036 31.273 31.700 -0.652 0.000 0.789 45 F N 1.654 121.503 119.950 -0.169 0.000 2.126 45 F HA -0.072 4.459 4.527 0.006 0.000 0.299 45 F C 2.298 178.019 175.800 -0.130 0.000 1.096 45 F CA 1.892 59.777 58.000 -0.190 0.000 1.255 45 F CB -0.985 37.852 39.000 -0.272 0.000 0.997 45 F HN 0.115 nan 8.300 nan 0.000 0.479 46 K N -0.202 120.237 120.400 0.063 0.000 2.057 46 K HA -0.178 4.144 4.320 0.004 0.000 0.207 46 K C 2.056 178.682 176.600 0.042 0.000 1.049 46 K CA 1.305 57.610 56.287 0.030 0.000 0.931 46 K CB -0.676 31.825 32.500 0.001 0.000 0.714 46 K HN 0.167 nan 8.250 nan 0.000 0.440 47 L N 1.514 122.742 121.223 0.010 0.000 2.056 47 L HA -0.108 4.235 4.340 0.004 0.000 0.207 47 L C 1.879 178.792 176.870 0.071 0.000 1.078 47 L CA 1.462 56.311 54.840 0.015 0.000 0.749 47 L CB -0.368 41.636 42.059 -0.091 0.000 0.901 47 L HN 0.109 nan 8.230 nan 0.000 0.433 48 L N -0.385 120.876 121.223 0.064 0.000 2.187 48 L HA -0.167 4.176 4.340 0.004 0.000 0.213 48 L C 2.424 179.509 176.870 0.358 0.000 1.100 48 L CA 1.063 56.052 54.840 0.248 0.000 0.765 48 L CB -0.857 41.419 42.059 0.361 0.000 0.904 48 L HN 0.399 nan 8.230 nan 0.000 0.437 49 A N -0.625 122.314 122.820 0.197 0.000 2.208 49 A HA 0.040 4.362 4.320 0.004 0.000 0.209 49 A C 1.354 179.035 177.584 0.160 0.000 1.161 49 A CA 0.514 52.634 52.037 0.139 0.000 0.782 49 A CB -0.257 18.760 19.000 0.028 0.000 0.816 49 A HN 0.437 nan 8.150 nan 0.000 0.477 50 S N -0.304 115.516 115.700 0.201 0.000 2.672 50 S HA 0.458 4.930 4.470 0.004 0.000 0.276 50 S C -0.170 174.558 174.600 0.213 0.000 1.207 50 S CA -0.760 57.547 58.200 0.178 0.000 1.002 50 S CB 0.603 63.907 63.200 0.174 0.000 0.998 50 S HN 0.276 nan 8.310 nan 0.000 0.542 51 Q N 1.548 121.427 119.800 0.132 0.000 2.364 51 Q HA 0.256 4.598 4.340 0.004 0.000 0.267 51 Q C -1.517 174.500 176.000 0.029 0.000 0.999 51 Q CA -1.727 54.122 55.803 0.076 0.000 0.886 51 Q CB 0.316 29.079 28.738 0.042 0.000 1.243 51 Q HN 0.633 nan 8.270 nan 0.000 0.415 52 P HA 0.017 nan 4.420 nan 0.000 0.261 52 P C 0.392 177.609 177.300 -0.138 0.000 1.268 52 P CA 0.450 63.451 63.100 -0.165 0.000 0.833 52 P CB 0.247 31.793 31.700 -0.257 0.000 1.231 53 Y N 1.680 122.047 120.300 0.111 0.000 2.165 53 Y HA -0.148 4.403 4.550 0.003 0.000 0.286 53 Y C 2.864 178.923 175.900 0.266 0.000 1.155 53 Y CA 1.520 59.708 58.100 0.145 0.000 1.164 53 Y CB -1.705 36.862 38.460 0.180 0.000 0.978 53 Y HN -0.026 nan 8.280 nan 0.000 0.513 54 A N 0.303 123.394 122.820 0.452 0.000 1.917 54 A HA -0.280 4.043 4.320 0.004 0.000 0.219 54 A C 1.882 179.760 177.584 0.490 0.000 1.182 54 A CA 2.474 54.813 52.037 0.504 0.000 0.633 54 A CB -0.897 18.268 19.000 0.275 0.000 0.819 54 A HN 0.610 nan 8.150 nan 0.000 0.448 55 N N -1.066 117.793 118.700 0.266 0.000 2.432 55 N HA 0.013 4.755 4.740 0.004 0.000 0.174 55 N C 0.812 176.384 175.510 0.103 0.000 1.037 55 N CA 0.791 53.952 53.050 0.184 0.000 0.892 55 N CB 0.080 38.630 38.487 0.106 0.000 1.049 55 N HN 0.328 nan 8.380 nan 0.000 0.442 56 D N 0.485 120.909 120.400 0.040 0.000 2.249 56 D HA 0.078 4.720 4.640 0.004 0.000 0.205 56 D C 0.310 176.547 176.300 -0.104 0.000 0.962 56 D CA 0.323 54.301 54.000 -0.035 0.000 0.860 56 D CB 0.247 41.000 40.800 -0.078 0.000 0.955 56 D HN 0.222 nan 8.370 nan 0.000 0.505 57 I N 2.163 122.615 120.570 -0.197 0.000 2.618 57 I HA -0.059 4.114 4.170 0.004 0.000 0.284 57 I C 0.430 176.176 176.117 -0.618 0.000 1.146 57 I CA -0.023 60.966 61.300 -0.519 0.000 1.425 57 I CB 0.551 37.935 38.000 -1.026 0.000 1.383 57 I HN -0.237 nan 8.210 nan 0.000 0.562 58 Q N 6.516 126.088 119.800 -0.380 0.000 2.678 58 Q HA 0.016 4.358 4.340 0.004 0.000 0.222 58 Q C 0.323 176.211 176.000 -0.186 0.000 1.281 58 Q CA 0.059 55.740 55.803 -0.203 0.000 0.994 58 Q CB 0.027 28.709 28.738 -0.092 0.000 1.452 58 Q HN 0.656 nan 8.270 nan 0.000 0.570 59 W N 1.878 123.200 121.300 0.036 0.000 2.364 59 W HA -0.247 4.413 4.660 -0.000 0.000 0.281 59 W C 2.039 178.506 176.519 -0.087 0.000 1.219 59 W CA 1.056 58.402 57.345 0.001 0.000 1.220 59 W CB -0.019 29.466 29.460 0.042 0.000 1.127 59 W HN 0.485 nan 8.180 nan 0.000 0.556 60 K N 0.019 120.490 120.400 0.120 0.000 2.280 60 K HA -0.147 4.175 4.320 0.004 0.000 0.202 60 K C 1.191 177.771 176.600 -0.033 0.000 1.047 60 K CA 1.622 57.922 56.287 0.022 0.000 0.942 60 K CB -0.492 32.029 32.500 0.035 0.000 0.739 60 K HN 0.126 nan 8.250 nan 0.000 0.457 61 N N 0.618 119.302 118.700 -0.027 0.000 2.373 61 N HA 0.123 4.865 4.740 0.004 0.000 0.181 61 N C 0.033 175.517 175.510 -0.044 0.000 1.082 61 N CA 0.339 53.380 53.050 -0.015 0.000 0.885 61 N CB 0.247 38.729 38.487 -0.008 0.000 0.977 61 N HN 0.186 nan 8.380 nan 0.000 0.462 62 L N 0.976 122.113 121.223 -0.144 0.000 2.309 62 L HA 0.318 4.660 4.340 0.004 0.000 0.282 62 L C -0.083 176.498 176.870 -0.482 0.000 1.036 62 L CA -0.443 54.231 54.840 -0.277 0.000 0.806 62 L CB 1.247 43.096 42.059 -0.350 0.000 1.220 62 L HN 0.044 nan 8.230 nan 0.000 0.429 63 H N 3.140 121.974 119.070 -0.395 0.000 2.547 63 H HA 0.381 4.939 4.556 0.004 0.000 0.342 63 H C -1.198 174.048 175.328 -0.135 0.000 1.048 63 H CA -0.480 55.460 56.048 -0.180 0.000 1.204 63 H CB 1.944 31.740 29.762 0.056 0.000 1.493 63 H HN 0.281 nan 8.280 nan 0.000 0.511 64 F N 2.374 122.408 119.950 0.140 0.000 2.436 64 F HA 0.272 4.801 4.527 0.003 0.000 0.340 64 F C -0.350 175.416 175.800 -0.057 0.000 1.113 64 F CA -0.650 57.367 58.000 0.029 0.000 1.022 64 F CB 0.916 39.822 39.000 -0.157 0.000 1.128 64 F HN 0.452 nan 8.300 nan 0.000 0.466 65 W N 1.832 123.279 121.300 0.245 0.000 2.967 65 W HA 0.537 5.202 4.660 0.007 0.000 0.342 65 W C -1.182 175.279 176.519 -0.097 0.000 1.162 65 W CA -1.021 56.541 57.345 0.363 0.000 1.085 65 W CB 1.017 30.841 29.460 0.606 0.000 1.460 65 W HN 0.269 nan 8.180 nan 0.000 0.584 66 W N 1.030 122.593 121.300 0.437 0.000 2.587 66 W HA 0.347 5.008 4.660 0.001 0.000 0.324 66 W C 0.962 177.553 176.519 0.120 0.000 1.040 66 W CA -0.532 56.925 57.345 0.188 0.000 1.222 66 W CB 1.927 31.432 29.460 0.075 0.000 1.381 66 W HN 0.692 nan 8.180 nan 0.000 0.483 67 G N 1.321 110.199 108.800 0.129 0.000 2.443 67 G HA2 -0.160 3.802 3.960 0.004 0.000 0.219 67 G HA3 -0.160 3.802 3.960 0.004 0.000 0.219 67 G C 0.120 175.101 174.900 0.134 0.000 1.131 67 G CA 1.058 46.194 45.100 0.060 0.000 0.775 67 G HN 0.559 nan 8.290 nan 0.000 0.547 68 D N -1.810 118.695 120.400 0.174 0.000 2.622 68 D HA 0.504 5.146 4.640 0.004 0.000 0.255 68 D C -1.537 174.847 176.300 0.140 0.000 1.246 68 D CA -0.704 53.374 54.000 0.130 0.000 0.795 68 D CB 1.920 42.787 40.800 0.112 0.000 1.369 68 D HN -0.051 nan 8.370 nan 0.000 0.425 69 E N -0.268 119.959 120.200 0.045 0.000 2.343 69 E HA 0.491 4.843 4.350 0.004 0.000 0.278 69 E C -1.528 175.073 176.600 0.001 0.000 0.910 69 E CA -0.543 55.846 56.400 -0.019 0.000 0.757 69 E CB 1.667 31.279 29.700 -0.146 0.000 1.218 69 E HN 0.303 nan 8.360 nan 0.000 0.435 70 R N 1.844 122.345 120.500 0.002 0.000 2.438 70 R HA 0.316 4.658 4.340 0.004 0.000 0.287 70 R C -0.285 176.004 176.300 -0.018 0.000 1.077 70 R CA -0.203 55.905 56.100 0.014 0.000 1.034 70 R CB 0.459 30.769 30.300 0.017 0.000 0.993 70 R HN 0.507 nan 8.270 nan 0.000 0.459 71 C N 4.687 123.983 119.300 -0.006 0.000 3.183 71 C HA 0.261 4.724 4.460 0.004 0.000 0.545 71 C C 0.297 175.272 174.990 -0.025 0.000 1.044 71 C CA -0.533 58.473 59.018 -0.019 0.000 1.117 71 C CB -2.116 25.622 27.740 -0.004 0.000 1.393 71 C HN 0.510 nan 8.230 nan 0.000 0.611 72 V N -1.007 118.885 119.914 -0.036 0.000 3.102 72 V HA 0.950 5.072 4.120 0.004 0.000 0.312 72 V C 0.246 176.312 176.094 -0.046 0.000 1.135 72 V CA -1.068 61.211 62.300 -0.035 0.000 1.022 72 V CB 1.119 32.925 31.823 -0.029 0.000 1.056 72 V HN 0.459 nan 8.190 nan 0.000 0.436 73 A N 2.592 125.388 122.820 -0.039 0.000 2.520 73 A HA 0.464 4.786 4.320 0.004 0.000 0.235 73 A C -0.946 176.617 177.584 -0.035 0.000 1.065 73 A CA -0.277 51.735 52.037 -0.042 0.000 0.764 73 A CB -0.419 18.562 19.000 -0.032 0.000 1.002 73 A HN 0.891 nan 8.150 nan 0.000 0.502 74 P HA -0.115 nan 4.420 nan 0.000 0.228 74 P C 0.181 177.516 177.300 0.058 0.000 1.151 74 P CA 1.414 64.535 63.100 0.035 0.000 0.770 74 P CB 0.032 31.741 31.700 0.014 0.000 0.786 75 D N -1.887 118.520 120.400 0.012 0.000 2.368 75 D HA 0.010 4.653 4.640 0.004 0.000 0.218 75 D C 0.237 176.524 176.300 -0.021 0.000 1.112 75 D CA -0.343 53.653 54.000 -0.007 0.000 0.834 75 D CB -0.673 40.122 40.800 -0.008 0.000 0.953 75 D HN 0.051 nan 8.370 nan 0.000 0.505 76 D N 0.471 120.858 120.400 -0.022 0.000 2.372 76 D HA 0.173 4.815 4.640 0.004 0.000 0.243 76 D C 1.229 177.512 176.300 -0.030 0.000 1.121 76 D CA 0.024 54.009 54.000 -0.026 0.000 0.898 76 D CB 1.820 42.604 40.800 -0.026 0.000 1.202 76 D HN 0.056 nan 8.370 nan 0.000 0.428 77 A N 4.031 126.834 122.820 -0.028 0.000 2.032 77 A HA -0.176 4.146 4.320 0.004 0.000 0.221 77 A C 1.635 179.205 177.584 -0.024 0.000 1.165 77 A CA 1.263 53.283 52.037 -0.028 0.000 0.645 77 A CB -0.135 18.850 19.000 -0.025 0.000 0.807 77 A HN 0.631 nan 8.150 nan 0.000 0.453 78 E N 0.167 120.354 120.200 -0.022 0.000 2.489 78 E HA 0.057 4.409 4.350 0.004 0.000 0.193 78 E C 0.211 176.803 176.600 -0.014 0.000 1.057 78 E CA 0.045 56.436 56.400 -0.015 0.000 0.866 78 E CB -0.009 29.681 29.700 -0.018 0.000 0.916 78 E HN 0.384 nan 8.360 nan 0.000 0.500 79 S N 1.492 117.176 115.700 -0.028 0.000 2.505 79 S HA 0.090 4.562 4.470 0.004 0.000 0.276 79 S C 1.117 175.689 174.600 -0.047 0.000 1.274 79 S CA -0.578 57.597 58.200 -0.043 0.000 1.053 79 S CB 0.446 63.624 63.200 -0.037 0.000 0.919 79 S HN 0.041 nan 8.310 nan 0.000 0.490 80 N N 3.644 122.313 118.700 -0.050 0.000 2.058 80 N HA -0.144 4.598 4.740 0.004 0.000 0.191 80 N C 1.386 176.847 175.510 -0.082 0.000 1.037 80 N CA 1.640 54.696 53.050 0.010 0.000 0.848 80 N CB -0.825 37.735 38.487 0.122 0.000 1.021 80 N HN 0.863 nan 8.380 nan 0.000 0.422 81 Y N 1.481 121.470 120.300 -0.519 0.000 2.114 81 Y HA -0.168 4.383 4.550 0.002 0.000 0.282 81 Y C 2.342 178.090 175.900 -0.254 0.000 1.165 81 Y CA 2.092 59.836 58.100 -0.593 0.000 1.148 81 Y CB -0.810 37.143 38.460 -0.844 0.000 0.972 81 Y HN 0.040 nan 8.280 nan 0.000 0.504 82 G N -0.354 108.292 108.800 -0.257 0.000 2.469 82 G HA2 -0.373 3.589 3.960 0.004 0.000 0.219 82 G HA3 -0.373 3.589 3.960 0.004 0.000 0.219 82 G C 1.542 176.248 174.900 -0.323 0.000 1.150 82 G CA 1.104 46.043 45.100 -0.269 0.000 0.763 82 G HN 0.564 nan 8.290 nan 0.000 0.561 83 E N 0.321 120.383 120.200 -0.230 0.000 2.072 83 E HA 0.075 4.427 4.350 0.004 0.000 0.190 83 E C 2.771 179.159 176.600 -0.353 0.000 0.982 83 E CA 0.978 57.265 56.400 -0.188 0.000 0.803 83 E CB -0.285 29.390 29.700 -0.043 0.000 0.755 83 E HN 0.321 nan 8.360 nan 0.000 0.453 84 A N 1.001 123.486 122.820 -0.558 0.000 1.908 84 A HA -0.272 4.050 4.320 0.004 0.000 0.218 84 A C 2.029 178.764 177.584 -1.415 0.000 1.181 84 A CA 1.952 53.200 52.037 -1.316 0.000 0.627 84 A CB -0.902 17.377 19.000 -1.201 0.000 0.818 84 A HN 0.370 nan 8.150 nan 0.000 0.445 85 N N 0.027 118.106 118.700 -1.034 0.000 2.106 85 N HA -0.040 4.702 4.740 0.004 0.000 0.188 85 N C 1.754 176.987 175.510 -0.461 0.000 1.029 85 N CA 1.907 54.529 53.050 -0.714 0.000 0.848 85 N CB -0.391 37.681 38.487 -0.692 0.000 1.007 85 N HN 0.334 nan 8.380 nan 0.000 0.423 86 A N 0.290 122.883 122.820 -0.378 0.000 1.902 86 A HA -0.050 4.273 4.320 0.004 0.000 0.217 86 A C 2.228 179.675 177.584 -0.228 0.000 1.181 86 A CA 1.168 53.062 52.037 -0.237 0.000 0.623 86 A CB -0.678 18.217 19.000 -0.175 0.000 0.818 86 A HN 0.378 nan 8.150 nan 0.000 0.443 87 L N -2.130 118.921 121.223 -0.288 0.000 2.249 87 L HA 0.098 4.440 4.340 0.004 0.000 0.207 87 L C 2.183 178.908 176.870 -0.242 0.000 1.090 87 L CA 0.560 55.282 54.840 -0.198 0.000 0.802 87 L CB -0.012 41.999 42.059 -0.080 0.000 0.947 87 L HN 0.469 nan 8.230 nan 0.000 0.453 88 L N -2.141 118.799 121.223 -0.471 0.000 2.920 88 L HA 0.236 4.579 4.340 0.004 0.000 0.168 88 L C 1.874 178.507 176.870 -0.395 0.000 1.141 88 L CA 0.917 55.474 54.840 -0.472 0.000 0.859 88 L CB -0.587 41.057 42.059 -0.691 0.000 1.398 88 L HN -0.127 nan 8.230 nan 0.000 0.517 89 F N 1.131 120.854 119.950 -0.378 0.000 2.161 89 F HA -0.122 4.407 4.527 0.005 0.000 0.300 89 F C 2.803 178.453 175.800 -0.250 0.000 1.089 89 F CA 1.279 59.083 58.000 -0.328 0.000 1.282 89 F CB -1.910 36.935 39.000 -0.259 0.000 1.010 89 F HN 0.354 nan 8.300 nan 0.000 0.485 90 S N -0.611 115.049 115.700 -0.067 0.000 2.547 90 S HA -0.072 4.401 4.470 0.004 0.000 0.235 90 S C 1.360 175.914 174.600 -0.076 0.000 0.980 90 S CA 0.550 58.711 58.200 -0.066 0.000 0.941 90 S CB -0.364 62.784 63.200 -0.085 0.000 0.763 90 S HN 0.282 nan 8.310 nan 0.000 0.532 91 K N 1.028 121.366 120.400 -0.103 0.000 2.374 91 K HA 0.438 4.761 4.320 0.004 0.000 0.202 91 K C 0.510 177.060 176.600 -0.082 0.000 1.040 91 K CA -0.019 56.221 56.287 -0.079 0.000 1.085 91 K CB 0.261 32.717 32.500 -0.072 0.000 0.873 91 K HN 0.716 nan 8.250 nan 0.000 0.539 92 I N -3.116 117.369 120.570 -0.142 0.000 3.174 92 I HA 0.498 4.670 4.170 0.004 0.000 0.313 92 I C -0.655 175.356 176.117 -0.176 0.000 1.155 92 I CA -1.153 60.022 61.300 -0.207 0.000 0.977 92 I CB 1.897 39.549 38.000 -0.579 0.000 1.248 92 I HN -0.317 nan 8.210 nan 0.000 0.453 96 A N 1.452 124.192 122.820 -0.133 0.000 1.940 96 A HA -0.224 4.099 4.320 0.004 0.000 0.219 96 A C 1.732 179.181 177.584 -0.226 0.000 1.176 96 A CA 2.095 54.036 52.037 -0.161 0.000 0.631 96 A CB -0.566 18.368 19.000 -0.111 0.000 0.814 96 A HN 0.757 nan 8.150 nan 0.000 0.446 97 Q N -0.891 118.793 119.800 -0.194 0.000 2.364 97 Q HA -0.125 4.217 4.340 0.004 0.000 0.207 97 Q C 0.698 176.464 176.000 -0.389 0.000 0.970 97 Q CA 1.538 57.209 55.803 -0.220 0.000 0.888 97 Q CB -0.402 28.288 28.738 -0.080 0.000 0.951 97 Q HN 0.533 nan 8.270 nan 0.000 0.469 98 N N 0.394 118.851 118.700 -0.406 0.000 2.336 98 N HA 0.234 4.976 4.740 0.004 0.000 0.189 98 N C -0.496 174.696 175.510 -0.530 0.000 1.113 98 N CA 0.323 53.045 53.050 -0.546 0.000 0.858 98 N CB 0.528 38.672 38.487 -0.572 0.000 0.970 98 N HN 0.288 nan 8.380 nan 0.000 0.471 99 I N 1.100 121.345 120.570 -0.541 0.000 2.328 99 I HA 0.135 4.307 4.170 0.004 0.000 0.287 99 I C -0.299 175.582 176.117 -0.393 0.000 1.012 99 I CA -0.483 60.611 61.300 -0.342 0.000 1.195 99 I CB 0.849 38.638 38.000 -0.352 0.000 1.350 99 I HN 0.043 nan 8.210 nan 0.000 0.464 100 H N 7.174 126.148 119.070 -0.160 0.000 2.410 100 H HA 0.232 4.791 4.556 0.006 0.000 0.232 100 H C 0.008 175.365 175.328 0.049 0.000 1.535 100 H CA -0.582 55.280 56.048 -0.311 0.000 1.310 100 H CB 0.280 29.306 29.762 -1.225 0.000 1.518 100 H HN 0.606 nan 8.280 nan 0.000 0.545 101 R N 1.126 121.618 120.500 -0.013 0.000 2.679 101 R HA 0.316 4.658 4.340 0.004 0.000 0.269 101 R C -0.292 175.912 176.300 -0.160 0.000 1.076 101 R CA -0.467 55.496 56.100 -0.228 0.000 1.160 101 R CB 0.839 30.631 30.300 -0.846 0.000 1.054 101 R HN 0.174 nan 8.270 nan 0.000 0.507 102 I N 2.542 122.962 120.570 -0.250 0.000 2.496 102 I HA 0.023 4.195 4.170 0.004 0.000 0.285 102 I C 0.320 176.289 176.117 -0.246 0.000 1.080 102 I CA -0.454 60.690 61.300 -0.260 0.000 1.404 102 I CB 0.917 38.691 38.000 -0.376 0.000 1.403 102 I HN 0.435 nan 8.210 nan 0.000 0.539 103 L N 6.903 128.032 121.223 -0.156 0.000 2.404 103 L HA 0.172 4.514 4.340 0.004 0.000 0.277 103 L C 1.588 178.391 176.870 -0.113 0.000 1.184 103 L CA -0.178 54.577 54.840 -0.142 0.000 1.013 103 L CB -0.077 41.931 42.059 -0.086 0.000 1.318 103 L HN 0.854 nan 8.230 nan 0.000 0.435 104 G N 1.470 110.188 108.800 -0.135 0.000 2.509 104 G HA2 -0.183 3.779 3.960 0.004 0.000 0.218 104 G HA3 -0.183 3.779 3.960 0.004 0.000 0.218 104 G C 1.349 176.210 174.900 -0.065 0.000 1.124 104 G CA 0.193 45.237 45.100 -0.094 0.000 0.776 104 G HN 0.744 nan 8.290 nan 0.000 0.547 105 E N 0.637 120.796 120.200 -0.070 0.000 2.481 105 E HA 0.022 4.374 4.350 0.004 0.000 0.195 105 E C 0.101 176.679 176.600 -0.037 0.000 1.047 105 E CA -0.017 56.353 56.400 -0.050 0.000 0.867 105 E CB -0.056 29.612 29.700 -0.054 0.000 0.858 105 E HN 0.217 nan 8.360 nan 0.000 0.513 106 N N 1.545 120.223 118.700 -0.036 0.000 2.485 106 N HA 0.053 4.795 4.740 0.004 0.000 0.280 106 N C -0.324 175.180 175.510 -0.010 0.000 1.205 106 N CA -0.586 52.451 53.050 -0.021 0.000 0.959 106 N CB 0.658 39.134 38.487 -0.019 0.000 1.206 106 N HN 0.024 nan 8.380 nan 0.000 0.545 107 E N 1.475 121.674 120.200 -0.002 0.000 2.493 107 E HA -0.014 4.338 4.350 0.004 0.000 0.255 107 E C -1.676 174.932 176.600 0.014 0.000 0.999 107 E CA -0.957 55.446 56.400 0.005 0.000 0.934 107 E CB 0.587 30.292 29.700 0.007 0.000 0.940 107 E HN 0.296 nan 8.360 nan 0.000 0.473 108 P HA -0.147 nan 4.420 nan 0.000 0.216 108 P C 1.123 178.450 177.300 0.045 0.000 1.153 108 P CA 1.064 64.180 63.100 0.028 0.000 0.848 108 P CB 0.293 32.010 31.700 0.027 0.000 0.787 109 Q N 0.269 120.093 119.800 0.039 0.000 2.046 109 Q HA -0.088 4.254 4.340 0.004 0.000 0.200 109 Q C 2.084 178.115 176.000 0.052 0.000 0.975 109 Q CA 2.161 57.992 55.803 0.046 0.000 0.836 109 Q CB -1.418 27.340 28.738 0.034 0.000 0.896 109 Q HN 0.105 nan 8.270 nan 0.000 0.428 110 A N -0.045 122.800 122.820 0.042 0.000 2.015 110 A HA -0.161 4.161 4.320 0.004 0.000 0.219 110 A C 1.985 179.607 177.584 0.064 0.000 1.163 110 A CA 1.725 53.789 52.037 0.045 0.000 0.646 110 A CB -0.639 18.379 19.000 0.031 0.000 0.806 110 A HN 0.470 nan 8.150 nan 0.000 0.448 111 E N 0.582 120.821 120.200 0.065 0.000 2.047 111 E HA -0.030 4.322 4.350 0.004 0.000 0.191 111 E C 2.008 178.705 176.600 0.161 0.000 0.987 111 E CA 1.587 58.040 56.400 0.088 0.000 0.799 111 E CB -0.573 29.155 29.700 0.047 0.000 0.752 111 E HN 0.418 nan 8.360 nan 0.000 0.449 112 A N 0.871 123.786 122.820 0.158 0.000 1.917 112 A HA -0.284 4.038 4.320 0.004 0.000 0.219 112 A C 2.096 179.801 177.584 0.203 0.000 1.182 112 A CA 2.066 54.243 52.037 0.234 0.000 0.633 112 A CB -0.742 18.357 19.000 0.165 0.000 0.819 112 A HN 0.436 nan 8.150 nan 0.000 0.448 113 E N -1.010 119.264 120.200 0.123 0.000 2.072 113 E HA -0.188 4.164 4.350 0.004 0.000 0.191 113 E C 2.351 179.010 176.600 0.098 0.000 0.985 113 E CA 0.968 57.418 56.400 0.083 0.000 0.801 113 E CB -0.225 29.507 29.700 0.054 0.000 0.750 113 E HN 0.561 nan 8.360 nan 0.000 0.452 114 R N 0.453 121.029 120.500 0.125 0.000 2.083 114 R HA -0.194 4.148 4.340 0.004 0.000 0.237 114 R C 2.330 178.769 176.300 0.231 0.000 1.137 114 R CA 1.524 57.710 56.100 0.143 0.000 0.951 114 R CB -0.394 29.984 30.300 0.130 0.000 0.851 114 R HN 0.190 nan 8.270 nan 0.000 0.434 115 F N 1.270 121.293 119.950 0.122 0.000 2.095 115 F HA -0.175 4.354 4.527 0.003 0.000 0.298 115 F C 2.096 177.995 175.800 0.164 0.000 1.104 115 F CA 1.432 59.546 58.000 0.191 0.000 1.232 115 F CB -0.879 38.229 39.000 0.181 0.000 0.987 115 F HN 0.108 nan 8.300 nan 0.000 0.475 116 A N 0.320 123.074 122.820 -0.110 0.000 1.883 116 A HA -0.219 4.103 4.320 0.004 0.000 0.217 116 A C 2.145 179.652 177.584 -0.128 0.000 1.186 116 A CA 1.805 53.696 52.037 -0.245 0.000 0.624 116 A CB -0.812 18.115 19.000 -0.121 0.000 0.822 116 A HN 0.542 nan 8.150 nan 0.000 0.444 117 Q N -0.065 119.726 119.800 -0.016 0.000 2.119 117 Q HA 0.084 4.426 4.340 0.004 0.000 0.201 117 Q C 1.557 177.592 176.000 0.058 0.000 0.972 117 Q CA 0.908 56.717 55.803 0.011 0.000 0.847 117 Q CB -1.026 27.727 28.738 0.025 0.000 0.903 117 Q HN 0.643 nan 8.270 nan 0.000 0.433 121 H N 0.999 120.005 119.070 -0.107 0.000 2.326 121 H HA -0.001 4.556 4.556 0.002 0.000 0.301 121 H C 1.838 177.119 175.328 -0.077 0.000 1.081 121 H CA 3.291 59.305 56.048 -0.057 0.000 1.334 121 H CB 0.354 30.120 29.762 0.007 0.000 1.385 121 H HN 0.640 nan 8.280 nan 0.000 0.504 122 V N -1.778 118.043 119.914 -0.156 0.000 3.635 122 V HA 0.301 4.423 4.120 0.004 0.000 0.266 122 V C 0.782 176.663 176.094 -0.355 0.000 1.316 122 V CA -0.068 62.102 62.300 -0.217 0.000 1.060 122 V CB 0.080 31.911 31.823 0.014 0.000 0.820 122 V HN 0.117 nan 8.190 nan 0.000 0.447 123 I N 2.806 123.046 120.570 -0.550 0.000 2.342 123 I HA 0.426 4.598 4.170 0.004 0.000 0.291 123 I C -2.276 173.570 176.117 -0.451 0.000 1.010 123 I CA -2.042 58.790 61.300 -0.780 0.000 1.308 123 I CB 1.162 38.459 38.000 -1.171 0.000 1.400 123 I HN 0.066 nan 8.210 nan 0.000 0.488 124 P HA 0.007 nan 4.420 nan 0.000 0.264 124 P C -0.338 176.836 177.300 -0.210 0.000 1.183 124 P CA 0.069 63.044 63.100 -0.208 0.000 0.763 124 P CB 0.352 31.969 31.700 -0.139 0.000 0.807 125 T N -0.675 113.783 114.554 -0.160 0.000 2.950 125 T HA 0.579 4.931 4.350 0.004 0.000 0.288 125 T C -0.721 173.924 174.700 -0.092 0.000 1.035 125 T CA -0.883 61.135 62.100 -0.137 0.000 1.028 125 T CB 1.732 70.525 68.868 -0.125 0.000 1.109 125 T HN 0.389 nan 8.240 nan 0.000 0.514 126 E N 0.658 120.813 120.200 -0.074 0.000 2.265 126 E HA 0.252 4.604 4.350 0.004 0.000 0.262 126 E C -0.628 175.947 176.600 -0.042 0.000 0.889 126 E CA -0.717 55.654 56.400 -0.049 0.000 0.789 126 E CB 0.534 30.212 29.700 -0.037 0.000 1.221 126 E HN 0.752 nan 8.360 nan 0.000 0.414 127 N N 3.149 121.828 118.700 -0.035 0.000 2.721 127 N HA -0.256 4.486 4.740 0.004 0.000 0.249 127 N C 0.627 176.115 175.510 -0.036 0.000 1.072 127 N CA 1.465 54.498 53.050 -0.029 0.000 0.710 127 N CB -1.123 37.352 38.487 -0.020 0.000 0.993 127 N HN 0.992 nan 8.380 nan 0.000 0.547 128 G N -2.296 106.476 108.800 -0.047 0.000 2.225 128 G HA2 -0.320 3.643 3.960 0.004 0.000 0.254 128 G HA3 -0.320 3.643 3.960 0.004 0.000 0.254 128 G C 0.194 175.050 174.900 -0.073 0.000 0.988 128 G CA 0.747 45.814 45.100 -0.055 0.000 0.625 128 G HN 0.488 nan 8.290 nan 0.000 0.527 129 T N 4.252 118.762 114.554 -0.073 0.000 2.767 129 T HA 0.565 4.918 4.350 0.004 0.000 0.288 129 T C -2.296 172.333 174.700 -0.118 0.000 0.963 129 T CA -0.912 61.137 62.100 -0.084 0.000 1.019 129 T CB 2.403 71.238 68.868 -0.055 0.000 0.923 129 T HN 0.162 nan 8.240 nan 0.000 0.468 130 P HA 0.098 nan 4.420 nan 0.000 0.264 130 P C -0.687 176.497 177.300 -0.192 0.000 1.193 130 P CA -0.205 62.732 63.100 -0.272 0.000 0.763 130 P CB 0.444 31.901 31.700 -0.406 0.000 0.810 131 V N 5.540 125.315 119.914 -0.231 0.000 2.304 131 V HA 0.189 4.312 4.120 0.004 0.000 0.269 131 V C 0.427 176.420 176.094 -0.168 0.000 1.036 131 V CA -0.388 61.843 62.300 -0.115 0.000 0.840 131 V CB -0.711 31.063 31.823 -0.081 0.000 1.036 131 V HN 0.341 nan 8.190 nan 0.000 0.466 132 F N 2.867 122.743 119.950 -0.124 0.000 2.518 132 F HA 0.155 4.684 4.527 0.004 0.000 0.359 132 F C 1.704 177.502 175.800 -0.004 0.000 1.118 132 F CA 0.113 58.068 58.000 -0.076 0.000 1.287 132 F CB 0.607 39.561 39.000 -0.077 0.000 1.132 132 F HN 0.542 nan 8.300 nan 0.000 0.587 133 D N 1.359 121.846 120.400 0.144 0.000 2.183 133 D HA -0.160 4.483 4.640 0.004 0.000 0.203 133 D C -0.225 176.184 176.300 0.183 0.000 0.969 133 D CA 1.504 55.557 54.000 0.090 0.000 0.842 133 D CB 0.229 40.997 40.800 -0.053 0.000 0.957 133 D HN 0.384 nan 8.370 nan 0.000 0.484 134 W N 0.821 122.131 121.300 0.017 0.000 3.827 134 W HA 0.392 5.053 4.660 0.002 0.000 0.307 134 W C -2.018 174.499 176.519 -0.002 0.000 1.204 134 W CA -1.120 56.212 57.345 -0.023 0.000 1.250 134 W CB 0.339 29.710 29.460 -0.148 0.000 1.281 134 W HN -0.337 nan 8.180 nan 0.000 0.494 135 I N 7.106 127.720 120.570 0.075 0.000 2.418 135 I HA 0.321 4.493 4.170 0.004 0.000 0.287 135 I C -0.189 175.667 176.117 -0.435 0.000 1.008 135 I CA -1.046 60.105 61.300 -0.249 0.000 1.104 135 I CB 1.432 39.271 38.000 -0.269 0.000 1.264 135 I HN 0.127 nan 8.210 nan 0.000 0.438 136 L N 7.128 128.007 121.223 -0.573 0.000 2.276 136 L HA 0.565 4.907 4.340 0.004 0.000 0.286 136 L C -0.529 176.091 176.870 -0.417 0.000 1.061 136 L CA -0.441 54.048 54.840 -0.586 0.000 0.807 136 L CB 1.109 42.779 42.059 -0.648 0.000 1.177 136 L HN 0.429 nan 8.230 nan 0.000 0.429 137 L N 1.987 122.966 121.223 -0.407 0.000 2.354 137 L HA 0.713 5.056 4.340 0.004 0.000 0.264 137 L C 0.386 177.148 176.870 -0.179 0.000 1.008 137 L CA -0.608 54.042 54.840 -0.316 0.000 0.819 137 L CB 2.191 43.943 42.059 -0.511 0.000 1.339 137 L HN 0.607 nan 8.230 nan 0.000 0.420 138 G N 0.508 109.243 108.800 -0.108 0.000 2.491 138 G HA2 0.632 4.594 3.960 0.004 0.000 0.327 138 G HA3 0.632 4.594 3.960 0.004 0.000 0.327 138 G C -1.212 173.653 174.900 -0.057 0.000 1.189 138 G CA -0.420 44.631 45.100 -0.080 0.000 0.956 138 G HN 0.277 nan 8.290 nan 0.000 0.491 139 V N 0.561 120.425 119.914 -0.084 0.000 2.482 139 V HA 0.601 4.723 4.120 0.004 0.000 0.295 139 V C 0.905 176.885 176.094 -0.189 0.000 1.026 139 V CA -0.455 61.761 62.300 -0.139 0.000 0.856 139 V CB 1.066 32.869 31.823 -0.032 0.000 1.001 139 V HN 1.035 nan 8.190 nan 0.000 0.424 140 G N 2.714 111.300 108.800 -0.358 0.000 2.651 140 G HA2 0.452 4.414 3.960 0.004 0.000 0.260 140 G HA3 0.452 4.414 3.960 0.004 0.000 0.260 140 G C 1.097 175.981 174.900 -0.027 0.000 1.216 140 G CA 0.146 45.160 45.100 -0.144 0.000 0.913 140 G HN 1.016 nan 8.290 nan 0.000 0.535 141 A N -0.281 122.574 122.820 0.058 0.000 2.070 141 A HA -0.026 4.296 4.320 0.004 0.000 0.220 141 A C 1.780 179.365 177.584 0.002 0.000 1.159 141 A CA 2.000 54.050 52.037 0.022 0.000 0.656 141 A CB -0.209 18.826 19.000 0.059 0.000 0.800 141 A HN 0.639 nan 8.150 nan 0.000 0.453 142 D N -2.346 118.111 120.400 0.096 0.000 2.328 142 D HA 0.263 4.906 4.640 0.004 0.000 0.221 142 D C 1.129 177.476 176.300 0.079 0.000 1.072 142 D CA 0.769 54.853 54.000 0.141 0.000 0.850 142 D CB -0.554 40.397 40.800 0.252 0.000 0.922 142 D HN 0.694 nan 8.370 nan 0.000 0.516 143 G N 1.183 109.900 108.800 -0.139 0.000 2.179 143 G HA2 -0.294 3.668 3.960 0.004 0.000 0.260 143 G HA3 -0.294 3.668 3.960 0.004 0.000 0.260 143 G C 0.343 175.265 174.900 0.036 0.000 0.977 143 G CA 0.366 45.346 45.100 -0.200 0.000 0.641 143 G HN 0.837 nan 8.290 nan 0.000 0.533 144 H N -0.080 118.987 119.070 -0.005 0.000 2.679 144 H HA 0.718 5.276 4.556 0.003 0.000 0.369 144 H C -0.263 174.996 175.328 -0.114 0.000 1.178 144 H CA 0.778 56.760 56.048 -0.110 0.000 1.419 144 H CB 1.555 31.078 29.762 -0.399 0.000 1.458 144 H HN 0.241 nan 8.280 nan 0.000 0.605 145 T N 0.000 114.469 114.554 -0.142 0.000 2.883 145 T HA 0.520 4.872 4.350 0.004 0.000 0.301 145 T C 0.113 174.764 174.700 -0.081 0.000 1.158 145 T CA 0.738 62.761 62.100 -0.129 0.000 1.007 145 T CB 0.975 69.904 68.868 0.101 0.000 1.186 145 T HN 1.189 nan 8.240 nan 0.000 0.499 146 A N 2.324 125.106 122.820 -0.064 0.000 5.476 146 A HA -0.172 4.150 4.320 0.004 0.000 0.327 146 A C 1.045 178.608 177.584 -0.035 0.000 1.778 146 A CA 1.670 53.691 52.037 -0.027 0.000 0.721 146 A CB -1.930 17.057 19.000 -0.021 0.000 1.388 146 A HN 1.284 nan 8.150 nan 0.000 0.397 147 S N -0.214 115.450 115.700 -0.061 0.000 2.581 147 S HA 0.521 4.994 4.470 0.004 0.000 0.245 147 S C -0.374 174.090 174.600 -0.227 0.000 1.115 147 S CA -0.175 57.924 58.200 -0.169 0.000 1.093 147 S CB -0.350 62.933 63.200 0.139 0.000 0.853 147 S HN 0.464 nan 8.310 nan 0.000 0.479 148 L N 2.203 123.254 121.223 -0.287 0.000 2.259 148 L HA 0.528 4.870 4.340 0.004 0.000 0.288 148 L C -0.866 175.859 176.870 -0.241 0.000 1.051 148 L CA -0.319 54.419 54.840 -0.169 0.000 0.824 148 L CB 0.274 42.272 42.059 -0.102 0.000 1.206 148 L HN 0.226 nan 8.230 nan 0.000 0.429 149 F N 3.879 123.831 119.950 0.004 0.000 2.432 149 F HA 0.490 5.019 4.527 0.004 0.000 0.329 149 F C -1.770 174.056 175.800 0.043 0.000 1.076 149 F CA -2.540 55.463 58.000 0.004 0.000 1.018 149 F CB 0.936 39.856 39.000 -0.133 0.000 1.201 149 F HN 0.288 nan 8.300 nan 0.000 0.489 150 P HA 0.101 nan 4.420 nan 0.000 0.265 150 P C 0.688 178.088 177.300 0.168 0.000 1.193 150 P CA 0.861 64.102 63.100 0.235 0.000 0.765 150 P CB 0.631 32.488 31.700 0.263 0.000 0.823 151 G N 3.141 112.027 108.800 0.143 0.000 2.284 151 G HA2 -0.312 3.650 3.960 0.004 0.000 0.261 151 G HA3 -0.312 3.650 3.960 0.004 0.000 0.261 151 G C 0.632 175.575 174.900 0.071 0.000 0.997 151 G CA 0.700 45.859 45.100 0.098 0.000 0.621 151 G HN 0.682 nan 8.290 nan 0.000 0.534 152 Q N -0.598 119.245 119.800 0.073 0.000 2.149 152 Q HA 0.380 4.722 4.340 0.004 0.000 0.221 152 Q C 0.069 176.068 176.000 -0.000 0.000 0.807 152 Q CA 0.366 56.195 55.803 0.043 0.000 1.000 152 Q CB 0.495 29.264 28.738 0.052 0.000 1.157 152 Q HN 0.306 nan 8.270 nan 0.000 0.487 153 T N 2.023 116.535 114.554 -0.070 0.000 2.771 153 T HA 0.158 4.510 4.350 0.004 0.000 0.291 153 T C -1.014 173.477 174.700 -0.348 0.000 0.954 153 T CA -0.353 61.584 62.100 -0.273 0.000 1.045 153 T CB 1.216 69.769 68.868 -0.524 0.000 0.917 153 T HN 0.124 nan 8.240 nan 0.000 0.484 154 D N 2.110 122.356 120.400 -0.257 0.000 2.428 154 D HA 0.164 4.807 4.640 0.004 0.000 0.221 154 D C 0.141 176.338 176.300 -0.173 0.000 1.123 154 D CA -0.613 53.303 54.000 -0.140 0.000 0.869 154 D CB 0.304 41.075 40.800 -0.049 0.000 1.032 154 D HN 0.489 nan 8.370 nan 0.000 0.506 155 Y N 2.060 122.376 120.300 0.025 0.000 2.571 155 Y HA 0.084 4.636 4.550 0.004 0.000 0.294 155 Y C 2.062 177.967 175.900 0.008 0.000 1.141 155 Y CA 0.689 58.799 58.100 0.017 0.000 1.308 155 Y CB 0.182 38.653 38.460 0.018 0.000 1.002 155 Y HN 0.539 nan 8.280 nan 0.000 0.551 156 A N -0.885 122.007 122.820 0.121 0.000 2.423 156 A HA 0.070 4.392 4.320 0.004 0.000 0.246 156 A C 0.113 177.718 177.584 0.036 0.000 1.278 156 A CA -0.249 51.833 52.037 0.074 0.000 0.903 156 A CB -0.220 18.821 19.000 0.068 0.000 0.997 156 A HN 0.104 nan 8.150 nan 0.000 0.510 157 D N 0.753 121.163 120.400 0.017 0.000 2.417 157 D HA 0.324 4.966 4.640 0.004 0.000 0.250 157 D C 1.114 177.415 176.300 0.002 0.000 1.166 157 D CA 0.692 54.693 54.000 0.002 0.000 0.881 157 D CB 1.258 42.049 40.800 -0.014 0.000 1.164 157 D HN 0.163 nan 8.370 nan 0.000 0.467 158 A N 4.297 127.117 122.820 0.001 0.000 2.169 158 A HA -0.011 4.312 4.320 0.004 0.000 0.212 158 A C 0.985 178.561 177.584 -0.015 0.000 1.153 158 A CA 0.127 52.161 52.037 -0.005 0.000 0.756 158 A CB -0.361 18.638 19.000 -0.003 0.000 0.813 158 A HN 0.697 nan 8.150 nan 0.000 0.471 159 N N -0.619 118.073 118.700 -0.014 0.000 2.399 159 N HA 0.343 5.086 4.740 0.004 0.000 0.250 159 N C 0.517 176.004 175.510 -0.037 0.000 1.272 159 N CA -0.263 52.774 53.050 -0.022 0.000 0.928 159 N CB 0.540 39.023 38.487 -0.008 0.000 1.158 159 N HN 0.172 nan 8.380 nan 0.000 0.463 160 L N -0.265 120.919 121.223 -0.065 0.000 2.477 160 L HA 0.131 4.474 4.340 0.004 0.000 0.220 160 L C 0.482 177.290 176.870 -0.104 0.000 1.106 160 L CA 0.166 54.941 54.840 -0.109 0.000 0.851 160 L CB -0.333 41.617 42.059 -0.181 0.000 0.994 160 L HN 0.551 nan 8.230 nan 0.000 0.462 161 S N -1.567 114.112 115.700 -0.036 0.000 2.638 161 S HA 0.736 5.209 4.470 0.004 0.000 0.274 161 S C -0.960 173.693 174.600 0.089 0.000 1.157 161 S CA -0.733 57.514 58.200 0.078 0.000 0.826 161 S CB 2.814 66.127 63.200 0.189 0.000 1.139 161 S HN -0.164 nan 8.310 nan 0.000 0.474 162 V N 0.549 120.539 119.914 0.126 0.000 3.048 162 V HA 0.611 4.733 4.120 0.004 0.000 0.303 162 V C -1.459 174.697 176.094 0.103 0.000 1.214 162 V CA -0.646 61.707 62.300 0.088 0.000 0.984 162 V CB 2.136 33.990 31.823 0.052 0.000 1.054 162 V HN 1.025 nan 8.190 nan 0.000 0.430 163 V N 5.176 125.138 119.914 0.081 0.000 2.461 163 V HA 0.820 4.942 4.120 0.004 0.000 0.275 163 V C 0.570 176.708 176.094 0.074 0.000 1.047 163 V CA 0.482 62.828 62.300 0.076 0.000 0.955 163 V CB 1.020 32.878 31.823 0.059 0.000 0.988 163 V HN 1.183 nan 8.190 nan 0.000 0.471 164 A N 4.046 126.923 122.820 0.093 0.000 2.413 164 A HA 0.888 5.210 4.320 0.004 0.000 0.307 164 A C -0.144 177.495 177.584 0.092 0.000 1.087 164 A CA -0.482 51.622 52.037 0.113 0.000 0.750 164 A CB 1.930 21.045 19.000 0.193 0.000 1.296 164 A HN 0.982 nan 8.150 nan 0.000 0.423 165 S N 1.116 116.837 115.700 0.037 0.000 2.482 165 S HA 0.459 4.931 4.470 0.004 0.000 0.303 165 S C -0.251 174.249 174.600 -0.168 0.000 1.091 165 S CA -0.601 57.589 58.200 -0.017 0.000 1.057 165 S CB 0.787 63.972 63.200 -0.025 0.000 1.031 165 S HN 0.812 nan 8.310 nan 0.000 0.485 166 H N 3.834 122.744 119.070 -0.265 0.000 3.034 166 H HA 0.125 4.683 4.556 0.003 0.000 0.324 166 H C -1.786 173.229 175.328 -0.522 0.000 1.015 166 H CA -0.771 54.932 56.048 -0.576 0.000 1.429 166 H CB 1.131 30.708 29.762 -0.308 0.000 1.429 166 H HN 0.479 nan 8.280 nan 0.000 0.585 167 P HA -0.089 nan 4.420 nan 0.000 0.223 167 P C 1.090 178.301 177.300 -0.150 0.000 1.151 167 P CA 0.968 63.805 63.100 -0.438 0.000 0.787 167 P CB 0.475 31.881 31.700 -0.491 0.000 0.788 168 E N 0.072 120.314 120.200 0.070 0.000 2.075 168 E HA -0.060 4.292 4.350 0.004 0.000 0.190 168 E C 1.915 178.545 176.600 0.050 0.000 0.969 168 E CA 1.361 57.826 56.400 0.109 0.000 0.815 168 E CB -0.344 29.460 29.700 0.173 0.000 0.776 168 E HN 0.161 nan 8.360 nan 0.000 0.457 169 S N -1.908 113.821 115.700 0.049 0.000 2.502 169 S HA 0.298 4.770 4.470 0.004 0.000 0.215 169 S C 1.677 176.259 174.600 -0.031 0.000 1.009 169 S CA 0.408 58.576 58.200 -0.053 0.000 0.908 169 S CB 0.672 63.773 63.200 -0.165 0.000 0.801 169 S HN 0.477 nan 8.310 nan 0.000 0.505 170 G N 1.357 110.152 108.800 -0.008 0.000 2.179 170 G HA2 -0.331 3.631 3.960 0.004 0.000 0.260 170 G HA3 -0.331 3.631 3.960 0.004 0.000 0.260 170 G C -0.082 174.813 174.900 -0.007 0.000 0.977 170 G CA 0.324 45.413 45.100 -0.018 0.000 0.641 170 G HN 0.795 nan 8.290 nan 0.000 0.533 171 Q N 0.385 120.183 119.800 -0.003 0.000 2.286 171 Q HA 0.392 4.734 4.340 0.004 0.000 0.290 171 Q C 0.554 176.576 176.000 0.036 0.000 1.049 171 Q CA -0.146 55.658 55.803 0.002 0.000 0.923 171 Q CB 0.188 28.912 28.738 -0.022 0.000 1.183 171 Q HN 0.504 nan 8.270 nan 0.000 0.383 172 L N 4.346 125.585 121.223 0.028 0.000 2.397 172 L HA 0.356 4.698 4.340 0.004 0.000 0.271 172 L C 0.020 176.925 176.870 0.059 0.000 1.148 172 L CA -0.062 54.802 54.840 0.041 0.000 0.825 172 L CB 0.806 42.880 42.059 0.025 0.000 1.117 172 L HN 0.657 nan 8.230 nan 0.000 0.456 173 R N 1.313 121.864 120.500 0.085 0.000 2.795 173 R HA 0.629 4.972 4.340 0.004 0.000 0.275 173 R C -1.374 174.974 176.300 0.080 0.000 0.981 173 R CA -0.684 55.471 56.100 0.091 0.000 0.917 173 R CB 2.359 32.751 30.300 0.153 0.000 1.202 173 R HN 0.247 nan 8.270 nan 0.000 0.469 174 V N 1.123 121.070 119.914 0.055 0.000 2.394 174 V HA 0.556 4.679 4.120 0.004 0.000 0.282 174 V C -0.352 175.797 176.094 0.091 0.000 1.031 174 V CA -0.316 62.026 62.300 0.071 0.000 0.881 174 V CB 1.553 33.389 31.823 0.022 0.000 0.982 174 V HN 0.712 nan 8.190 nan 0.000 0.451 175 S N 4.073 119.870 115.700 0.163 0.000 2.542 175 S HA 0.538 5.010 4.470 0.004 0.000 0.293 175 S C -0.393 174.374 174.600 0.279 0.000 1.089 175 S CA -0.880 57.426 58.200 0.177 0.000 0.961 175 S CB 1.315 64.581 63.200 0.109 0.000 1.062 175 S HN 0.699 nan 8.310 nan 0.000 0.483 176 K N 1.995 122.565 120.400 0.284 0.000 2.469 176 K HA 0.133 4.456 4.320 0.004 0.000 0.274 176 K C 0.645 177.282 176.600 0.062 0.000 0.983 176 K CA 0.216 56.603 56.287 0.166 0.000 0.974 176 K CB 0.220 32.749 32.500 0.050 0.000 0.913 176 K HN 0.773 nan 8.250 nan 0.000 0.493 177 T N -1.386 113.177 114.554 0.015 0.000 2.847 177 T HA 0.279 4.631 4.350 0.004 0.000 0.279 177 T C 1.375 176.063 174.700 -0.020 0.000 0.984 177 T CA -0.393 61.701 62.100 -0.011 0.000 0.988 177 T CB 1.449 70.306 68.868 -0.018 0.000 1.040 177 T HN 0.541 nan 8.240 nan 0.000 0.528 178 A N 0.611 123.419 122.820 -0.021 0.000 1.940 178 A HA -0.128 4.194 4.320 0.004 0.000 0.219 178 A C 2.315 179.908 177.584 0.014 0.000 1.176 178 A CA 2.138 54.188 52.037 0.022 0.000 0.631 178 A CB -1.034 18.022 19.000 0.092 0.000 0.814 178 A HN 1.003 nan 8.150 nan 0.000 0.446 179 K N -0.248 120.154 120.400 0.004 0.000 2.074 179 K HA -0.140 4.182 4.320 0.004 0.000 0.209 179 K C 1.748 178.337 176.600 -0.018 0.000 1.048 179 K CA 1.874 58.158 56.287 -0.005 0.000 0.926 179 K CB -0.305 32.189 32.500 -0.010 0.000 0.713 179 K HN 0.255 nan 8.250 nan 0.000 0.444 180 V N 1.273 121.168 119.914 -0.033 0.000 2.358 180 V HA -0.230 3.892 4.120 0.004 0.000 0.246 180 V C 2.283 178.352 176.094 -0.041 0.000 1.047 180 V CA 1.252 63.530 62.300 -0.037 0.000 1.035 180 V CB -0.412 31.368 31.823 -0.071 0.000 0.658 180 V HN 0.234 nan 8.190 nan 0.000 0.452 181 L N -0.173 121.012 121.223 -0.063 0.000 2.042 181 L HA -0.225 4.117 4.340 0.004 0.000 0.210 181 L C 2.538 179.389 176.870 -0.031 0.000 1.076 181 L CA 1.858 56.655 54.840 -0.071 0.000 0.749 181 L CB -1.085 40.934 42.059 -0.067 0.000 0.893 181 L HN 0.372 nan 8.230 nan 0.000 0.432 182 Q N -1.253 118.535 119.800 -0.020 0.000 2.167 182 Q HA -0.091 4.251 4.340 0.004 0.000 0.202 182 Q C 2.153 178.155 176.000 0.003 0.000 0.970 182 Q CA 1.315 57.105 55.803 -0.022 0.000 0.855 182 Q CB -0.265 28.447 28.738 -0.043 0.000 0.911 182 Q HN 0.562 nan 8.270 nan 0.000 0.438 183 A N 0.687 123.511 122.820 0.007 0.000 2.169 183 A HA 0.299 4.621 4.320 0.004 0.000 0.212 183 A C 1.035 178.642 177.584 0.038 0.000 1.153 183 A CA 0.377 52.424 52.037 0.016 0.000 0.756 183 A CB -0.153 18.848 19.000 0.003 0.000 0.813 183 A HN 0.309 nan 8.150 nan 0.000 0.471 184 A N -0.071 122.783 122.820 0.056 0.000 2.386 184 A HA 0.388 4.710 4.320 0.004 0.000 0.248 184 A C 1.015 178.650 177.584 0.085 0.000 1.082 184 A CA 0.014 52.109 52.037 0.097 0.000 0.789 184 A CB 0.239 19.300 19.000 0.103 0.000 1.025 184 A HN 0.406 nan 8.150 nan 0.000 0.490 185 K N -0.271 120.187 120.400 0.098 0.000 2.211 185 K HA -0.041 4.281 4.320 0.004 0.000 0.203 185 K C 0.810 177.466 176.600 0.093 0.000 1.050 185 K CA 1.241 57.578 56.287 0.083 0.000 0.945 185 K CB 0.084 32.631 32.500 0.079 0.000 0.732 185 K HN 0.629 nan 8.250 nan 0.000 0.451 186 R N 0.898 121.474 120.500 0.126 0.000 2.522 186 R HA 0.243 4.585 4.340 0.004 0.000 0.273 186 R C -1.797 174.626 176.300 0.206 0.000 1.133 186 R CA -0.424 55.762 56.100 0.144 0.000 0.969 186 R CB 0.916 31.271 30.300 0.092 0.000 1.235 186 R HN 0.116 nan 8.270 nan 0.000 0.433 187 I N 0.139 120.770 120.570 0.102 0.000 2.608 187 I HA 0.660 4.832 4.170 0.004 0.000 0.295 187 I C -1.174 174.874 176.117 -0.115 0.000 1.049 187 I CA -0.684 60.587 61.300 -0.049 0.000 1.063 187 I CB 2.757 40.616 38.000 -0.235 0.000 1.248 187 I HN 0.428 nan 8.210 nan 0.000 0.424 188 S N 4.519 120.078 115.700 -0.236 0.000 2.779 188 S HA 0.469 4.941 4.470 0.004 0.000 0.293 188 S C -1.122 173.230 174.600 -0.413 0.000 1.150 188 S CA -0.389 57.708 58.200 -0.172 0.000 1.057 188 S CB 0.659 63.888 63.200 0.049 0.000 1.021 188 S HN 0.505 nan 8.310 nan 0.000 0.485 189 Y N 2.754 122.831 120.300 -0.373 0.000 2.436 189 Y HA 0.354 4.907 4.550 0.004 0.000 0.343 189 Y C 0.255 176.047 175.900 -0.180 0.000 1.008 189 Y CA -0.607 57.222 58.100 -0.452 0.000 1.241 189 Y CB 0.301 38.132 38.460 -1.048 0.000 1.153 189 Y HN 0.472 nan 8.280 nan 0.000 0.521 190 L N 5.396 126.613 121.223 -0.010 0.000 2.277 190 L HA 0.505 4.848 4.340 0.004 0.000 0.284 190 L C -0.883 176.028 176.870 0.068 0.000 1.028 190 L CA -0.749 54.101 54.840 0.017 0.000 0.835 190 L CB 0.585 42.562 42.059 -0.136 0.000 1.215 190 L HN 0.320 nan 8.230 nan 0.000 0.425 191 V N 5.230 125.242 119.914 0.164 0.000 2.385 191 V HA 0.403 4.525 4.120 0.004 0.000 0.277 191 V C -0.362 175.814 176.094 0.138 0.000 1.012 191 V CA -0.311 62.083 62.300 0.157 0.000 0.832 191 V CB 1.741 33.720 31.823 0.259 0.000 1.028 191 V HN 0.435 nan 8.190 nan 0.000 0.436 192 L N 3.325 124.596 121.223 0.079 0.000 2.362 192 L HA 1.039 5.381 4.340 0.004 0.000 0.271 192 L C 0.489 177.386 176.870 0.044 0.000 1.002 192 L CA 0.390 55.269 54.840 0.065 0.000 0.818 192 L CB 1.793 43.874 42.059 0.037 0.000 1.298 192 L HN 0.871 nan 8.230 nan 0.000 0.420 193 G N 1.104 109.931 108.800 0.044 0.000 2.629 193 G HA2 0.225 4.187 3.960 0.004 0.000 0.686 193 G HA3 0.225 4.187 3.960 0.004 0.000 0.686 193 G C 0.454 175.372 174.900 0.029 0.000 1.232 193 G CA -0.099 45.019 45.100 0.031 0.000 0.803 193 G HN 0.999 nan 8.290 nan 0.000 0.638 194 A N 0.093 122.926 122.820 0.023 0.000 2.019 194 A HA 0.263 4.585 4.320 0.004 0.000 0.219 194 A C 2.810 180.405 177.584 0.018 0.000 1.164 194 A CA 2.574 54.623 52.037 0.019 0.000 0.644 194 A CB -0.735 18.275 19.000 0.016 0.000 0.805 194 A HN 2.426 nan 8.150 nan 0.000 0.449 195 G N -0.726 108.085 108.800 0.019 0.000 2.470 195 G HA2 -0.166 3.796 3.960 0.004 0.000 0.220 195 G HA3 -0.166 3.796 3.960 0.004 0.000 0.220 195 G C 1.415 176.325 174.900 0.017 0.000 1.121 195 G CA 0.887 45.999 45.100 0.019 0.000 0.766 195 G HN 0.415 nan 8.290 nan 0.000 0.553 196 K N 0.378 120.790 120.400 0.020 0.000 2.358 196 K HA 0.367 4.689 4.320 0.004 0.000 0.197 196 K C 2.452 179.060 176.600 0.012 0.000 1.025 196 K CA 0.567 56.865 56.287 0.018 0.000 1.104 196 K CB 0.358 32.880 32.500 0.036 0.000 0.855 196 K HN 0.216 nan 8.250 nan 0.000 0.531 197 A N 1.609 124.437 122.820 0.012 0.000 1.940 197 A HA -0.222 4.100 4.320 0.004 0.000 0.219 197 A C 2.192 179.775 177.584 -0.003 0.000 1.176 197 A CA 1.867 53.906 52.037 0.004 0.000 0.631 197 A CB -0.280 18.722 19.000 0.004 0.000 0.814 197 A HN 0.437 nan 8.150 nan 0.000 0.446 198 E N -0.565 119.636 120.200 0.002 0.000 2.047 198 E HA -0.125 4.227 4.350 0.004 0.000 0.191 198 E C 1.888 178.490 176.600 0.003 0.000 0.987 198 E CA 1.161 57.566 56.400 0.008 0.000 0.799 198 E CB -0.191 29.519 29.700 0.016 0.000 0.752 198 E HN 0.622 nan 8.360 nan 0.000 0.449 199 I N 0.102 120.657 120.570 -0.025 0.000 2.500 199 I HA -0.171 4.001 4.170 0.004 0.000 0.252 199 I C 1.939 178.020 176.117 -0.060 0.000 1.142 199 I CA 0.351 61.606 61.300 -0.075 0.000 1.451 199 I CB 0.193 38.073 38.000 -0.200 0.000 1.093 199 I HN 0.053 nan 8.210 nan 0.000 0.430 200 V N 1.125 121.016 119.914 -0.039 0.000 2.282 200 V HA -0.322 3.800 4.120 0.004 0.000 0.249 200 V C 2.586 178.654 176.094 -0.043 0.000 1.057 200 V CA 2.306 64.573 62.300 -0.056 0.000 1.032 200 V CB -0.780 31.025 31.823 -0.029 0.000 0.645 200 V HN 0.520 nan 8.190 nan 0.000 0.447 201 E N -0.143 120.047 120.200 -0.016 0.000 2.077 201 E HA -0.254 4.098 4.350 0.004 0.000 0.193 201 E C 2.253 178.882 176.600 0.049 0.000 0.989 201 E CA 1.711 58.118 56.400 0.013 0.000 0.800 201 E CB -0.071 29.633 29.700 0.007 0.000 0.746 201 E HN 0.729 nan 8.360 nan 0.000 0.452 202 Q N 0.058 119.893 119.800 0.057 0.000 2.020 202 Q HA -0.111 4.231 4.340 0.004 0.000 0.202 202 Q C 2.495 178.554 176.000 0.099 0.000 0.982 202 Q CA 1.643 57.510 55.803 0.106 0.000 0.838 202 Q CB -0.121 28.743 28.738 0.210 0.000 0.899 202 Q HN 0.348 nan 8.270 nan 0.000 0.423 203 I N -0.206 120.410 120.570 0.076 0.000 2.226 203 I HA -0.287 3.885 4.170 0.004 0.000 0.245 203 I C 2.284 178.350 176.117 -0.084 0.000 1.100 203 I CA 1.305 62.604 61.300 -0.001 0.000 1.374 203 I CB -0.327 37.594 38.000 -0.131 0.000 1.057 203 I HN 0.270 nan 8.210 nan 0.000 0.413 204 H N 0.906 119.869 119.070 -0.178 0.000 2.422 204 H HA -0.153 4.405 4.556 0.004 0.000 0.298 204 H C 2.146 177.412 175.328 -0.103 0.000 1.098 204 H CA 2.128 58.076 56.048 -0.167 0.000 1.315 204 H CB 0.099 29.771 29.762 -0.150 0.000 1.382 204 H HN 0.411 nan 8.280 nan 0.000 0.523 205 T N -4.273 110.259 114.554 -0.036 0.000 3.010 205 T HA 0.195 4.547 4.350 0.004 0.000 0.257 205 T C 0.321 174.989 174.700 -0.053 0.000 1.020 205 T CA -0.007 62.063 62.100 -0.051 0.000 0.938 205 T CB 0.333 69.210 68.868 0.013 0.000 1.049 205 T HN 0.072 nan 8.240 nan 0.000 0.522 206 T N 3.924 118.452 114.554 -0.045 0.000 2.824 206 T HA 0.567 4.919 4.350 0.004 0.000 0.282 206 T C -2.945 171.727 174.700 -0.047 0.000 0.993 206 T CA -1.383 60.695 62.100 -0.037 0.000 0.967 206 T CB 1.677 70.534 68.868 -0.018 0.000 0.960 206 T HN -0.040 nan 8.240 nan 0.000 0.441 207 P HA 0.164 nan 4.420 nan 0.000 0.264 207 P C 0.618 177.895 177.300 -0.038 0.000 1.183 207 P CA -0.143 62.931 63.100 -0.044 0.000 0.763 207 P CB 0.397 32.073 31.700 -0.040 0.000 0.807 208 A N 3.740 126.546 122.820 -0.023 0.000 1.978 208 A HA -0.235 4.087 4.320 0.004 0.000 0.220 208 A C 1.675 179.232 177.584 -0.045 0.000 1.170 208 A CA 1.695 53.724 52.037 -0.012 0.000 0.636 208 A CB -0.887 18.130 19.000 0.029 0.000 0.810 208 A HN 0.595 nan 8.150 nan 0.000 0.448 209 E N 0.153 120.326 120.200 -0.046 0.000 2.268 209 E HA -0.147 4.205 4.350 0.004 0.000 0.195 209 E C 1.727 178.288 176.600 -0.063 0.000 0.995 209 E CA 1.200 57.566 56.400 -0.056 0.000 0.836 209 E CB -0.222 29.454 29.700 -0.041 0.000 0.763 209 E HN 0.785 nan 8.360 nan 0.000 0.491 210 Q N -0.086 119.674 119.800 -0.067 0.000 2.360 210 Q HA 0.207 4.549 4.340 0.004 0.000 0.202 210 Q C -0.163 175.761 176.000 -0.126 0.000 0.915 210 Q CA 0.090 55.847 55.803 -0.077 0.000 0.943 210 Q CB 0.464 29.166 28.738 -0.060 0.000 1.064 210 Q HN 0.243 nan 8.270 nan 0.000 0.511 211 L N 1.668 122.793 121.223 -0.163 0.000 2.346 211 L HA 0.330 4.672 4.340 0.004 0.000 0.276 211 L C -1.811 174.872 176.870 -0.313 0.000 1.006 211 L CA -1.976 52.664 54.840 -0.334 0.000 0.817 211 L CB 1.816 43.677 42.059 -0.330 0.000 1.272 211 L HN -0.142 nan 8.230 nan 0.000 0.421 212 P HA -0.011 nan 4.420 nan 0.000 0.253 212 P C -0.604 176.714 177.300 0.030 0.000 1.260 212 P CA 0.228 63.236 63.100 -0.154 0.000 0.800 212 P CB 0.004 31.644 31.700 -0.100 0.000 1.162 213 Y N 0.621 120.980 120.300 0.099 0.000 2.436 213 Y HA 0.238 4.790 4.550 0.004 0.000 0.343 213 Y C -1.121 174.870 175.900 0.151 0.000 1.008 213 Y CA -3.241 54.929 58.100 0.117 0.000 1.241 213 Y CB -0.566 37.944 38.460 0.082 0.000 1.153 213 Y HN -0.048 nan 8.280 nan 0.000 0.521 214 P HA -0.274 nan 4.420 nan 0.000 0.216 214 P C 1.330 178.792 177.300 0.270 0.000 1.154 214 P CA 2.670 65.992 63.100 0.370 0.000 0.865 214 P CB 0.288 32.147 31.700 0.265 0.000 0.789 215 A N -0.360 122.562 122.820 0.170 0.000 2.019 215 A HA -0.090 4.233 4.320 0.004 0.000 0.219 215 A C 2.273 179.901 177.584 0.073 0.000 1.164 215 A CA 1.899 53.916 52.037 -0.034 0.000 0.644 215 A CB -1.492 17.357 19.000 -0.253 0.000 0.805 215 A HN 0.212 nan 8.150 nan 0.000 0.449 216 A N -0.398 122.556 122.820 0.224 0.000 2.015 216 A HA -0.074 4.248 4.320 0.004 0.000 0.219 216 A C 2.051 179.758 177.584 0.205 0.000 1.163 216 A CA 1.587 53.761 52.037 0.229 0.000 0.646 216 A CB -0.236 18.896 19.000 0.220 0.000 0.806 216 A HN 0.534 nan 8.150 nan 0.000 0.448 217 K N -1.082 119.419 120.400 0.169 0.000 2.323 217 K HA 0.290 4.612 4.320 0.004 0.000 0.197 217 K C -0.313 176.364 176.600 0.128 0.000 1.043 217 K CA 0.194 56.527 56.287 0.077 0.000 0.997 217 K CB 0.311 32.707 32.500 -0.175 0.000 0.807 217 K HN 0.397 nan 8.250 nan 0.000 0.497 218 I N 3.206 123.911 120.570 0.225 0.000 2.312 218 I HA 0.112 4.284 4.170 0.004 0.000 0.290 218 I C -0.154 176.118 176.117 0.257 0.000 1.008 218 I CA -0.621 60.787 61.300 0.181 0.000 1.226 218 I CB 0.721 38.872 38.000 0.251 0.000 1.371 218 I HN 0.178 nan 8.210 nan 0.000 0.468 219 H N 2.848 122.027 119.070 0.182 0.000 2.928 219 H HA 0.348 4.907 4.556 0.004 0.000 0.371 219 H C -0.810 174.580 175.328 0.104 0.000 1.186 219 H CA -1.030 55.121 56.048 0.171 0.000 1.134 219 H CB 1.446 31.315 29.762 0.179 0.000 1.824 219 H HN 0.384 nan 8.280 nan 0.000 0.554 220 S N 0.775 116.594 115.700 0.199 0.000 2.544 220 S HA -0.017 4.455 4.470 0.004 0.000 0.290 220 S C 0.822 175.542 174.600 0.199 0.000 1.276 220 S CA 0.280 58.559 58.200 0.132 0.000 1.075 220 S CB 0.121 63.391 63.200 0.117 0.000 0.849 220 S HN 0.644 nan 8.310 nan 0.000 0.494 221 T N 4.579 119.200 114.554 0.112 0.000 2.674 221 T HA -0.073 4.279 4.350 0.004 0.000 0.265 221 T C 1.468 176.244 174.700 0.128 0.000 1.039 221 T CA 1.827 64.006 62.100 0.131 0.000 1.150 221 T CB -0.194 68.709 68.868 0.058 0.000 0.864 221 T HN 0.629 nan 8.240 nan 0.000 0.427 222 S N -0.195 115.558 115.700 0.089 0.000 2.603 222 S HA 0.454 4.926 4.470 0.004 0.000 0.232 222 S C 0.915 175.556 174.600 0.068 0.000 1.016 222 S CA -0.287 57.956 58.200 0.071 0.000 0.976 222 S CB 0.947 64.175 63.200 0.048 0.000 0.921 222 S HN 0.583 nan 8.310 nan 0.000 0.516 223 G N 0.938 109.786 108.800 0.081 0.000 3.135 223 G HA2 0.600 4.562 3.960 0.004 0.000 0.159 223 G HA3 0.600 4.562 3.960 0.004 0.000 0.159 223 G C -0.923 174.030 174.900 0.089 0.000 1.244 223 G CA -0.423 44.722 45.100 0.075 0.000 0.965 223 G HN 0.129 nan 8.290 nan 0.000 0.599 224 V N 0.688 120.654 119.914 0.087 0.000 2.439 224 V HA 0.514 4.636 4.120 0.004 0.000 0.282 224 V C -0.090 176.072 176.094 0.112 0.000 1.039 224 V CA -0.306 62.051 62.300 0.095 0.000 0.913 224 V CB 1.248 33.119 31.823 0.079 0.000 0.983 224 V HN 0.606 nan 8.190 nan 0.000 0.460 225 T N 5.257 119.891 114.554 0.134 0.000 2.797 225 T HA 0.530 4.882 4.350 0.004 0.000 0.279 225 T C -0.490 174.293 174.700 0.138 0.000 0.991 225 T CA -0.560 61.621 62.100 0.134 0.000 0.979 225 T CB 1.110 70.117 68.868 0.231 0.000 0.943 225 T HN 0.748 nan 8.240 nan 0.000 0.444 226 E N 1.436 121.687 120.200 0.085 0.000 2.256 226 E HA 0.435 4.787 4.350 0.004 0.000 0.267 226 E C -1.361 175.269 176.600 0.049 0.000 0.892 226 E CA -0.856 55.649 56.400 0.176 0.000 0.775 226 E CB 2.039 31.969 29.700 0.384 0.000 1.207 226 E HN 0.514 nan 8.360 nan 0.000 0.420 227 W N 1.647 123.056 121.300 0.182 0.000 2.475 227 W HA 0.329 4.992 4.660 0.005 0.000 0.320 227 W C -1.077 175.623 176.519 0.300 0.000 1.022 227 W CA -0.483 57.007 57.345 0.240 0.000 1.240 227 W CB 0.824 30.317 29.460 0.055 0.000 1.328 227 W HN 0.435 nan 8.180 nan 0.000 0.439 228 Y N 4.424 124.923 120.300 0.333 0.000 2.369 228 Y HA 0.556 5.108 4.550 0.004 0.000 0.337 228 Y C 0.165 176.260 175.900 0.326 0.000 0.961 228 Y CA -0.874 57.442 58.100 0.360 0.000 1.186 228 Y CB 0.641 39.264 38.460 0.271 0.000 1.139 228 Y HN 0.105 nan 8.280 nan 0.000 0.494 229 L N 3.613 125.086 121.223 0.417 0.000 2.323 229 L HA 0.551 4.893 4.340 0.004 0.000 0.265 229 L C -0.551 176.500 176.870 0.302 0.000 1.012 229 L CA -1.307 53.714 54.840 0.302 0.000 0.820 229 L CB 1.986 44.172 42.059 0.211 0.000 1.334 229 L HN 0.502 nan 8.230 nan 0.000 0.427 230 D N -0.740 119.784 120.400 0.206 0.000 2.440 230 D HA 0.221 4.863 4.640 0.004 0.000 0.258 230 D C 0.621 176.988 176.300 0.111 0.000 1.092 230 D CA -0.678 53.428 54.000 0.175 0.000 1.016 230 D CB 1.273 42.149 40.800 0.127 0.000 1.141 230 D HN 0.321 nan 8.370 nan 0.000 0.552 231 S N -0.346 115.406 115.700 0.087 0.000 2.374 231 S HA -0.172 4.300 4.470 0.004 0.000 0.227 231 S C 1.129 175.751 174.600 0.035 0.000 1.037 231 S CA 1.488 59.717 58.200 0.048 0.000 1.024 231 S CB -0.354 62.870 63.200 0.040 0.000 0.861 231 S HN 0.514 nan 8.310 nan 0.000 0.456 232 D N 1.554 121.978 120.400 0.041 0.000 2.097 232 D HA -0.027 4.615 4.640 0.004 0.000 0.195 232 D C 2.133 178.450 176.300 0.029 0.000 0.989 232 D CA 1.360 55.378 54.000 0.031 0.000 0.827 232 D CB -0.516 40.302 40.800 0.031 0.000 0.966 232 D HN 0.399 nan 8.370 nan 0.000 0.456 233 A N 0.518 123.365 122.820 0.045 0.000 2.015 233 A HA 0.059 4.381 4.320 0.004 0.000 0.219 233 A C 2.104 179.702 177.584 0.023 0.000 1.163 233 A CA 1.713 53.777 52.037 0.045 0.000 0.646 233 A CB -0.350 18.698 19.000 0.079 0.000 0.806 233 A HN 0.220 nan 8.150 nan 0.000 0.448 234 A N -0.730 122.100 122.820 0.016 0.000 2.251 234 A HA 0.505 4.827 4.320 0.004 0.000 0.209 234 A C 2.104 179.662 177.584 -0.044 0.000 1.187 234 A CA 1.036 53.056 52.037 -0.029 0.000 0.823 234 A CB -0.609 18.376 19.000 -0.025 0.000 0.846 234 A HN 0.857 nan 8.150 nan 0.000 0.486 235 A N 0.745 123.553 122.820 -0.020 0.000 1.978 235 A HA -0.181 4.141 4.320 0.004 0.000 0.220 235 A C 1.957 179.524 177.584 -0.028 0.000 1.170 235 A CA 1.802 53.828 52.037 -0.018 0.000 0.636 235 A CB -0.313 18.684 19.000 -0.005 0.000 0.810 235 A HN 0.515 nan 8.150 nan 0.000 0.448 236 K N -0.781 119.599 120.400 -0.034 0.000 2.426 236 K HA 0.188 4.510 4.320 0.004 0.000 0.193 236 K C 1.261 177.828 176.600 -0.055 0.000 1.028 236 K CA 1.017 57.284 56.287 -0.033 0.000 1.047 236 K CB -0.004 32.484 32.500 -0.020 0.000 0.821 236 K HN 0.834 nan 8.250 nan 0.000 0.513 237 I N -4.861 115.650 120.570 -0.099 0.000 4.403 237 I HA 0.351 4.523 4.170 0.004 0.000 0.331 237 I C 0.427 176.457 176.117 -0.145 0.000 1.327 237 I CA -0.566 60.640 61.300 -0.157 0.000 1.175 237 I CB 0.863 38.642 38.000 -0.368 0.000 1.165 237 I HN -0.178 nan 8.210 nan 0.000 0.413 238 A N 0.000 122.755 122.820 -0.108 0.000 2.254 238 A HA 0.000 4.322 4.320 0.004 0.000 0.244 238 A CA 0.000 51.988 52.037 -0.082 0.000 0.836 238 A CB 0.000 18.946 19.000 -0.091 0.000 0.831 238 A HN 0.000 nan 8.150 nan 0.000 0.486