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 1l64_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLA AAAAAAAAAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.741 176.300 -0.932 0.000 1.140 1 M CA 0.000 54.764 55.300 -0.893 0.000 0.988 1 M CB 0.000 31.699 32.600 -1.502 0.000 1.302 2 N N 1.376 119.628 118.700 -0.747 0.000 3.039 2 N HA 0.491 5.230 4.740 -0.001 0.000 0.257 2 N C -0.080 175.260 175.510 -0.282 0.000 1.497 2 N CA -0.590 52.242 53.050 -0.364 0.000 0.861 2 N CB 0.230 38.659 38.487 -0.096 0.000 1.479 2 N HN 0.635 nan 8.380 nan 0.000 0.547 3 I N -0.298 120.212 120.570 -0.099 0.000 2.208 3 I HA -0.010 4.160 4.170 -0.001 0.000 0.245 3 I C 1.205 177.146 176.117 -0.293 0.000 1.097 3 I CA 1.415 62.600 61.300 -0.192 0.000 1.363 3 I CB -0.508 37.345 38.000 -0.244 0.000 1.051 3 I HN 0.590 nan 8.210 nan 0.000 0.413 4 F N 0.956 120.811 119.950 -0.158 0.000 2.102 4 F HA -0.184 4.342 4.527 -0.001 0.000 0.298 4 F C 2.521 178.346 175.800 0.041 0.000 1.105 4 F CA 1.882 59.819 58.000 -0.106 0.000 1.239 4 F CB -0.727 38.170 39.000 -0.173 0.000 0.991 4 F HN 0.111 nan 8.300 nan 0.000 0.474 5 E N -0.175 120.076 120.200 0.085 0.000 2.106 5 E HA -0.247 4.102 4.350 -0.001 0.000 0.192 5 E C 2.209 178.748 176.600 -0.100 0.000 0.984 5 E CA 1.212 57.598 56.400 -0.024 0.000 0.806 5 E CB -0.262 29.345 29.700 -0.154 0.000 0.750 5 E HN 0.429 nan 8.360 nan 0.000 0.458 6 M N 0.625 120.083 119.600 -0.237 0.000 2.099 6 M HA -0.168 4.311 4.480 -0.001 0.000 0.262 6 M C 2.061 178.267 176.300 -0.157 0.000 1.067 6 M CA 1.475 56.540 55.300 -0.392 0.000 1.124 6 M CB 0.036 32.359 32.600 -0.462 0.000 1.353 6 M HN 0.117 nan 8.290 nan 0.000 0.410 7 L N -0.262 120.907 121.223 -0.089 0.000 2.141 7 L HA -0.172 4.167 4.340 -0.001 0.000 0.209 7 L C 2.612 179.443 176.870 -0.064 0.000 1.094 7 L CA 0.970 55.765 54.840 -0.075 0.000 0.763 7 L CB -0.576 41.363 42.059 -0.201 0.000 0.908 7 L HN 0.316 nan 8.230 nan 0.000 0.437 8 R N 0.793 121.295 120.500 0.003 0.000 2.120 8 R HA -0.124 4.216 4.340 -0.001 0.000 0.234 8 R C 1.979 178.262 176.300 -0.028 0.000 1.123 8 R CA 1.567 57.619 56.100 -0.081 0.000 0.975 8 R CB -0.458 29.847 30.300 0.009 0.000 0.866 8 R HN 0.276 nan 8.270 nan 0.000 0.446 9 I N 0.358 120.950 120.570 0.036 0.000 2.286 9 I HA -0.204 3.965 4.170 -0.001 0.000 0.245 9 I C 1.429 177.603 176.117 0.096 0.000 1.104 9 I CA 1.384 62.736 61.300 0.087 0.000 1.397 9 I CB -0.242 37.876 38.000 0.196 0.000 1.072 9 I HN 0.170 nan 8.210 nan 0.000 0.417 10 D N 0.504 120.984 120.400 0.134 0.000 2.144 10 D HA -0.138 4.502 4.640 -0.001 0.000 0.200 10 D C 2.084 178.435 176.300 0.086 0.000 0.978 10 D CA 1.130 55.211 54.000 0.134 0.000 0.833 10 D CB -0.059 40.857 40.800 0.194 0.000 0.961 10 D HN 0.352 nan 8.370 nan 0.000 0.470 11 E N 0.093 120.321 120.200 0.046 0.000 2.216 11 E HA 0.203 4.553 4.350 -0.001 0.000 0.192 11 E C 1.436 178.037 176.600 0.001 0.000 0.973 11 E CA 0.574 57.008 56.400 0.058 0.000 0.851 11 E CB 0.507 30.244 29.700 0.063 0.000 0.804 11 E HN 0.203 nan 8.360 nan 0.000 0.477 12 G N 1.549 110.319 108.800 -0.050 0.000 2.741 12 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.222 12 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.222 12 G C -0.909 173.933 174.900 -0.097 0.000 1.364 12 G CA -0.108 44.947 45.100 -0.075 0.000 0.866 12 G HN 0.211 nan 8.290 nan 0.000 0.555 13 L N -0.225 120.941 121.223 -0.095 0.000 2.406 13 L HA 0.853 5.192 4.340 -0.001 0.000 0.272 13 L C -0.052 176.773 176.870 -0.076 0.000 0.980 13 L CA -0.670 54.127 54.840 -0.072 0.000 0.831 13 L CB 1.689 43.714 42.059 -0.057 0.000 1.253 13 L HN 0.745 nan 8.230 nan 0.000 0.406 14 R N 5.635 126.109 120.500 -0.042 0.000 2.439 14 R HA 0.468 4.807 4.340 -0.001 0.000 0.310 14 R C -0.105 176.246 176.300 0.086 0.000 0.955 14 R CA -0.632 55.446 56.100 -0.037 0.000 0.853 14 R CB 1.784 31.932 30.300 -0.253 0.000 1.171 14 R HN 0.759 nan 8.270 nan 0.000 0.449 15 L N 1.716 122.976 121.223 0.061 0.000 2.628 15 L HA 0.197 4.536 4.340 -0.001 0.000 0.229 15 L C 0.291 177.214 176.870 0.089 0.000 1.137 15 L CA 0.286 55.169 54.840 0.071 0.000 0.909 15 L CB -0.065 42.018 42.059 0.041 0.000 1.137 15 L HN 0.286 nan 8.230 nan 0.000 0.470 16 K N 0.668 121.142 120.400 0.122 0.000 2.371 16 K HA 0.455 4.774 4.320 -0.001 0.000 0.251 16 K C -0.325 176.402 176.600 0.212 0.000 0.934 16 K CA -0.561 55.803 56.287 0.129 0.000 0.798 16 K CB 1.557 34.115 32.500 0.097 0.000 1.204 16 K HN -0.131 nan 8.250 nan 0.000 0.427 17 I N 5.028 125.696 120.570 0.164 0.000 2.993 17 I HA -0.055 4.114 4.170 -0.001 0.000 0.301 17 I C -0.033 176.258 176.117 0.290 0.000 1.229 17 I CA 0.797 62.201 61.300 0.173 0.000 1.435 17 I CB -0.007 38.039 38.000 0.078 0.000 1.328 17 I HN 0.688 nan 8.210 nan 0.000 0.584 18 Y N 3.132 123.538 120.300 0.177 0.000 2.829 18 Y HA 0.645 5.194 4.550 -0.001 0.000 0.322 18 Y C -1.248 174.743 175.900 0.151 0.000 1.357 18 Y CA -1.511 56.678 58.100 0.148 0.000 1.081 18 Y CB 0.965 39.475 38.460 0.083 0.000 1.339 18 Y HN 0.213 nan 8.280 nan 0.000 0.469 19 K N 1.946 122.461 120.400 0.191 0.000 2.244 19 K HA 0.215 4.534 4.320 -0.001 0.000 0.260 19 K C -0.981 175.664 176.600 0.075 0.000 0.951 19 K CA -0.848 55.406 56.287 -0.055 0.000 0.826 19 K CB 1.449 33.869 32.500 -0.132 0.000 1.108 19 K HN 0.822 nan 8.250 nan 0.000 0.433 20 D N 0.733 121.084 120.400 -0.081 0.000 2.274 20 D HA -0.111 4.528 4.640 -0.001 0.000 0.256 20 D C 1.152 177.473 176.300 0.035 0.000 1.274 20 D CA 0.228 54.270 54.000 0.069 0.000 0.998 20 D CB -0.019 40.834 40.800 0.088 0.000 1.139 20 D HN 0.562 nan 8.370 nan 0.000 0.540 21 T N -3.690 110.891 114.554 0.046 0.000 3.023 21 T HA -0.051 4.299 4.350 -0.001 0.000 0.266 21 T C 0.937 175.592 174.700 -0.075 0.000 1.093 21 T CA 0.652 62.756 62.100 0.007 0.000 1.129 21 T CB -0.204 68.685 68.868 0.035 0.000 0.899 21 T HN 0.460 nan 8.240 nan 0.000 0.491 22 E N 0.694 120.801 120.200 -0.156 0.000 2.499 22 E HA 0.339 4.688 4.350 -0.001 0.000 0.199 22 E C 1.417 177.689 176.600 -0.547 0.000 1.016 22 E CA 0.344 56.561 56.400 -0.306 0.000 0.933 22 E CB 0.539 30.010 29.700 -0.382 0.000 1.050 22 E HN 0.675 nan 8.360 nan 0.000 0.462 23 G N 1.113 109.658 108.800 -0.425 0.000 2.234 23 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.235 23 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.235 23 G C 0.118 174.682 174.900 -0.559 0.000 0.997 23 G CA -0.190 44.617 45.100 -0.487 0.000 0.623 23 G HN 0.324 nan 8.290 nan 0.000 0.514 24 Y N 0.008 120.189 120.300 -0.199 0.000 2.336 24 Y HA 0.515 5.064 4.550 -0.001 0.000 0.331 24 Y C 1.019 176.763 175.900 -0.259 0.000 1.211 24 Y CA -1.004 56.962 58.100 -0.222 0.000 1.346 24 Y CB 0.506 38.897 38.460 -0.114 0.000 1.271 24 Y HN 0.171 nan 8.280 nan 0.000 0.538 25 Y N 1.622 121.984 120.300 0.104 0.000 2.465 25 Y HA 0.144 4.693 4.550 -0.001 0.000 0.331 25 Y C 0.392 176.200 175.900 -0.152 0.000 1.102 25 Y CA 0.186 58.253 58.100 -0.055 0.000 1.358 25 Y CB 0.568 39.021 38.460 -0.011 0.000 1.213 25 Y HN 0.539 nan 8.280 nan 0.000 0.525 26 T N 4.913 119.332 114.554 -0.225 0.000 2.883 26 T HA 0.670 5.019 4.350 -0.001 0.000 0.296 26 T C -1.280 173.205 174.700 -0.358 0.000 1.117 26 T CA -0.733 61.136 62.100 -0.385 0.000 1.006 26 T CB 2.173 70.595 68.868 -0.744 0.000 1.191 26 T HN 0.548 nan 8.240 nan 0.000 0.508 27 I N -0.439 120.127 120.570 -0.006 0.000 3.093 27 I HA 0.584 4.753 4.170 -0.001 0.000 0.308 27 I C 0.460 176.764 176.117 0.311 0.000 1.303 27 I CA 0.296 61.731 61.300 0.224 0.000 0.975 27 I CB 1.594 39.690 38.000 0.159 0.000 1.286 27 I HN 0.943 nan 8.210 nan 0.000 0.459 28 G N 4.432 113.401 108.800 0.281 0.000 2.527 28 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.268 28 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.268 28 G C -0.185 174.818 174.900 0.172 0.000 1.175 28 G CA 0.269 45.483 45.100 0.189 0.000 0.962 28 G HN 0.742 nan 8.290 nan 0.000 0.560 29 I N 2.763 123.395 120.570 0.103 0.000 2.325 29 I HA 0.474 4.643 4.170 -0.001 0.000 0.285 29 I C 1.445 177.675 176.117 0.188 0.000 1.128 29 I CA 1.058 62.331 61.300 -0.045 0.000 1.261 29 I CB 0.190 37.844 38.000 -0.577 0.000 1.529 29 I HN 1.845 nan 8.210 nan 0.000 0.557 30 G N 2.423 111.403 108.800 0.301 0.000 2.160 30 G HA2 -0.353 3.607 3.960 -0.001 0.000 0.251 30 G HA3 -0.353 3.607 3.960 -0.001 0.000 0.251 30 G C 0.239 175.286 174.900 0.245 0.000 1.008 30 G CA -0.023 45.299 45.100 0.370 0.000 0.724 30 G HN 0.689 nan 8.290 nan 0.000 0.514 31 H N -0.110 119.046 119.070 0.144 0.000 2.934 31 H HA 0.517 5.072 4.556 -0.001 0.000 0.273 31 H C 0.682 176.002 175.328 -0.012 0.000 1.121 31 H CA -0.775 55.300 56.048 0.045 0.000 1.451 31 H CB 0.336 30.150 29.762 0.086 0.000 1.469 31 H HN 0.341 nan 8.280 nan 0.000 0.476 32 L N 5.760 126.701 121.223 -0.470 0.000 2.462 32 L HA 0.044 4.384 4.340 -0.001 0.000 0.272 32 L C -0.080 176.569 176.870 -0.369 0.000 1.166 32 L CA 0.508 55.150 54.840 -0.329 0.000 0.880 32 L CB 0.179 42.064 42.059 -0.290 0.000 1.142 32 L HN 0.861 nan 8.230 nan 0.000 0.473 33 L N 2.899 124.034 121.223 -0.146 0.000 2.130 33 L HA 0.213 4.552 4.340 -0.001 0.000 0.200 33 L C 0.831 177.662 176.870 -0.066 0.000 1.075 33 L CA 0.833 55.640 54.840 -0.056 0.000 0.768 33 L CB -0.134 41.943 42.059 0.031 0.000 0.933 33 L HN 0.778 nan 8.230 nan 0.000 0.451 34 T N -1.988 112.539 114.554 -0.046 0.000 2.942 34 T HA 0.209 4.559 4.350 -0.001 0.000 0.327 34 T C -0.044 174.586 174.700 -0.117 0.000 1.360 34 T CA -0.650 61.410 62.100 -0.066 0.000 1.055 34 T CB 1.772 70.644 68.868 0.007 0.000 1.261 34 T HN -0.017 nan 8.240 nan 0.000 0.485 35 K N 1.127 121.379 120.400 -0.248 0.000 2.305 35 K HA 0.114 4.433 4.320 -0.001 0.000 0.199 35 K C 1.216 177.818 176.600 0.004 0.000 1.047 35 K CA 0.228 56.267 56.287 -0.412 0.000 0.976 35 K CB 0.034 32.199 32.500 -0.559 0.000 0.765 35 K HN 0.598 nan 8.250 nan 0.000 0.474 36 S N 1.510 117.240 115.700 0.051 0.000 2.559 36 S HA 0.007 4.476 4.470 -0.001 0.000 0.282 36 S C -1.908 172.842 174.600 0.249 0.000 1.336 36 S CA -0.977 57.294 58.200 0.119 0.000 1.037 36 S CB 0.618 63.861 63.200 0.071 0.000 0.853 36 S HN -0.091 nan 8.310 nan 0.000 0.523 37 P HA 0.147 nan 4.420 nan 0.000 0.249 37 P C -0.073 177.434 177.300 0.345 0.000 1.229 37 P CA 0.229 63.495 63.100 0.277 0.000 0.788 37 P CB 0.107 31.897 31.700 0.150 0.000 1.072 38 S N 0.413 116.233 115.700 0.200 0.000 2.439 38 S HA 0.156 4.625 4.470 -0.001 0.000 0.282 38 S C 1.118 175.639 174.600 -0.132 0.000 1.170 38 S CA -0.641 57.599 58.200 0.066 0.000 1.054 38 S CB 0.041 63.255 63.200 0.023 0.000 0.956 38 S HN -0.129 nan 8.310 nan 0.000 0.490 39 L N 6.425 127.503 121.223 -0.241 0.000 2.079 39 L HA 0.036 4.375 4.340 -0.001 0.000 0.210 39 L C 2.344 179.023 176.870 -0.318 0.000 1.081 39 L CA 2.550 57.062 54.840 -0.546 0.000 0.752 39 L CB -1.092 40.797 42.059 -0.285 0.000 0.896 39 L HN 0.842 nan 8.230 nan 0.000 0.433 40 A N -0.757 121.965 122.820 -0.162 0.000 1.968 40 A HA 0.031 4.350 4.320 -0.001 0.000 0.217 40 A C 2.410 179.936 177.584 -0.097 0.000 1.169 40 A CA 1.333 53.305 52.037 -0.108 0.000 0.638 40 A CB -0.957 18.007 19.000 -0.060 0.000 0.812 40 A HN 0.542 nan 8.150 nan 0.000 0.446 41 A N -0.318 122.449 122.820 -0.088 0.000 2.015 41 A HA 0.266 4.585 4.320 -0.001 0.000 0.219 41 A C 2.344 179.882 177.584 -0.076 0.000 1.163 41 A CA 1.677 53.679 52.037 -0.057 0.000 0.646 41 A CB -0.642 18.343 19.000 -0.023 0.000 0.806 41 A HN 0.896 nan 8.150 nan 0.000 0.448 42 A N -0.234 122.493 122.820 -0.156 0.000 1.930 42 A HA 0.320 4.639 4.320 -0.001 0.000 0.215 42 A C 2.425 179.937 177.584 -0.121 0.000 1.176 42 A CA 1.502 53.442 52.037 -0.162 0.000 0.632 42 A CB -0.813 17.977 19.000 -0.350 0.000 0.819 42 A HN 0.924 nan 8.150 nan 0.000 0.445 43 A N -0.024 122.715 122.820 -0.135 0.000 1.972 43 A HA 0.199 4.518 4.320 -0.001 0.000 0.219 43 A C 2.418 179.975 177.584 -0.045 0.000 1.169 43 A CA 1.866 53.855 52.037 -0.080 0.000 0.635 43 A CB -0.802 18.151 19.000 -0.079 0.000 0.810 43 A HN 0.943 nan 8.150 nan 0.000 0.446 44 A N -0.186 122.607 122.820 -0.046 0.000 1.930 44 A HA 0.235 4.554 4.320 -0.001 0.000 0.217 44 A C 2.463 180.040 177.584 -0.012 0.000 1.175 44 A CA 1.799 53.821 52.037 -0.025 0.000 0.627 44 A CB -0.877 18.108 19.000 -0.025 0.000 0.815 44 A HN 0.976 nan 8.150 nan 0.000 0.443 45 A N -0.108 122.704 122.820 -0.012 0.000 1.930 45 A HA 0.216 4.535 4.320 -0.001 0.000 0.217 45 A C 2.470 180.071 177.584 0.028 0.000 1.175 45 A CA 1.858 53.900 52.037 0.009 0.000 0.627 45 A CB -0.917 18.090 19.000 0.010 0.000 0.815 45 A HN 0.975 nan 8.150 nan 0.000 0.443 46 A N 0.042 122.873 122.820 0.020 0.000 1.877 46 A HA 0.135 4.454 4.320 -0.001 0.000 0.216 46 A C 2.509 180.101 177.584 0.014 0.000 1.186 46 A CA 2.135 54.190 52.037 0.030 0.000 0.620 46 A CB -1.045 17.965 19.000 0.018 0.000 0.822 46 A HN 1.057 nan 8.150 nan 0.000 0.443 47 A N -0.231 122.591 122.820 0.004 0.000 1.933 47 A HA 0.161 4.481 4.320 -0.001 0.000 0.218 47 A C 2.482 180.067 177.584 0.002 0.000 1.175 47 A CA 2.068 54.105 52.037 0.001 0.000 0.628 47 A CB -0.952 18.046 19.000 -0.003 0.000 0.814 47 A HN 1.067 nan 8.150 nan 0.000 0.444 48 A N -0.220 122.604 122.820 0.006 0.000 1.933 48 A HA 0.191 4.510 4.320 -0.001 0.000 0.218 48 A C 2.463 180.053 177.584 0.009 0.000 1.175 48 A CA 1.944 53.986 52.037 0.008 0.000 0.628 48 A CB -0.881 18.125 19.000 0.010 0.000 0.814 48 A HN 1.015 nan 8.150 nan 0.000 0.444 49 A N -0.466 122.363 122.820 0.015 0.000 1.930 49 A HA 0.030 4.349 4.320 -0.001 0.000 0.217 49 A C 1.851 179.420 177.584 -0.025 0.000 1.175 49 A CA 1.562 53.598 52.037 -0.000 0.000 0.627 49 A CB -0.307 18.697 19.000 0.006 0.000 0.815 49 A HN 0.388 nan 8.150 nan 0.000 0.443 50 I N -1.355 119.205 120.570 -0.017 0.000 3.228 50 I HA 0.124 4.293 4.170 -0.001 0.000 0.279 50 I C 1.780 177.893 176.117 -0.007 0.000 1.221 50 I CA 1.135 62.427 61.300 -0.014 0.000 1.458 50 I CB -1.402 36.593 38.000 -0.008 0.000 1.105 50 I HN 0.508 nan 8.210 nan 0.000 0.445 51 G N 2.769 111.567 108.800 -0.004 0.000 2.160 51 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.244 51 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.244 51 G C 0.379 175.278 174.900 -0.001 0.000 1.022 51 G CA 0.511 45.610 45.100 -0.002 0.000 0.741 51 G HN 0.625 nan 8.290 nan 0.000 0.508 52 R N -1.866 118.633 120.500 -0.001 0.000 2.690 52 R HA 0.473 4.812 4.340 -0.001 0.000 0.269 52 R C -0.950 175.349 176.300 -0.001 0.000 1.037 52 R CA -0.806 55.294 56.100 -0.000 0.000 0.877 52 R CB 0.201 30.501 30.300 0.000 0.000 1.255 52 R HN 0.027 nan 8.270 nan 0.000 0.467 53 N N 0.716 119.416 118.700 -0.001 0.000 2.427 53 N HA 0.006 4.745 4.740 -0.001 0.000 0.269 53 N C 0.567 176.077 175.510 -0.000 0.000 1.235 53 N CA 0.696 53.745 53.050 -0.002 0.000 0.934 53 N CB 1.155 39.641 38.487 -0.002 0.000 1.121 53 N HN 0.681 nan 8.380 nan 0.000 0.480 54 T N 0.174 114.728 114.554 -0.001 0.000 3.023 54 T HA 0.107 4.457 4.350 -0.001 0.000 0.253 54 T C 0.787 175.489 174.700 0.003 0.000 1.038 54 T CA -0.269 61.833 62.100 0.003 0.000 0.962 54 T CB -0.054 68.818 68.868 0.007 0.000 1.018 54 T HN 0.502 nan 8.240 nan 0.000 0.521 55 N N 1.179 119.878 118.700 -0.002 0.000 2.678 55 N HA -0.191 4.548 4.740 -0.001 0.000 0.249 55 N C 1.018 176.529 175.510 0.002 0.000 1.119 55 N CA 1.556 54.605 53.050 -0.002 0.000 0.718 55 N CB -1.566 36.921 38.487 0.001 0.000 1.060 55 N HN 1.154 nan 8.380 nan 0.000 0.552 56 G N -3.335 105.467 108.800 0.002 0.000 2.159 56 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.256 56 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.256 56 G C -0.135 174.784 174.900 0.033 0.000 0.977 56 G CA 0.361 45.467 45.100 0.011 0.000 0.652 56 G HN 0.722 nan 8.290 nan 0.000 0.531 57 V N 1.548 121.479 119.914 0.029 0.000 2.760 57 V HA 0.785 4.904 4.120 -0.001 0.000 0.309 57 V C 0.356 176.469 176.094 0.032 0.000 1.077 57 V CA -0.417 61.905 62.300 0.037 0.000 0.910 57 V CB 2.043 33.884 31.823 0.030 0.000 1.008 57 V HN 0.748 nan 8.190 nan 0.000 0.424 58 I N 0.755 121.349 120.570 0.039 0.000 3.108 58 I HA 0.880 5.049 4.170 -0.001 0.000 0.312 58 I C 0.272 176.407 176.117 0.030 0.000 1.095 58 I CA -0.611 60.708 61.300 0.032 0.000 1.000 58 I CB 2.481 40.503 38.000 0.036 0.000 1.229 58 I HN 0.667 nan 8.210 nan 0.000 0.454 59 T N -0.949 113.619 114.554 0.024 0.000 2.824 59 T HA 0.291 4.640 4.350 -0.001 0.000 0.277 59 T C 0.769 175.485 174.700 0.026 0.000 0.975 59 T CA -0.471 61.642 62.100 0.021 0.000 0.966 59 T CB 1.650 70.527 68.868 0.015 0.000 1.054 59 T HN 0.891 nan 8.240 nan 0.000 0.533 60 K N -0.043 120.370 120.400 0.022 0.000 2.097 60 K HA -0.147 4.173 4.320 -0.001 0.000 0.206 60 K C 1.437 178.056 176.600 0.032 0.000 1.049 60 K CA 1.596 57.898 56.287 0.025 0.000 0.933 60 K CB -0.282 32.228 32.500 0.018 0.000 0.717 60 K HN 0.583 nan 8.250 nan 0.000 0.442 61 D N 0.880 121.294 120.400 0.024 0.000 2.117 61 D HA -0.151 4.488 4.640 -0.001 0.000 0.197 61 D C 1.634 177.951 176.300 0.029 0.000 0.987 61 D CA 1.234 55.248 54.000 0.023 0.000 0.829 61 D CB -0.042 40.765 40.800 0.013 0.000 0.961 61 D HN 0.378 nan 8.370 nan 0.000 0.460 62 E N 0.421 120.636 120.200 0.025 0.000 2.150 62 E HA -0.063 4.286 4.350 -0.001 0.000 0.193 62 E C 2.069 178.689 176.600 0.033 0.000 0.985 62 E CA 0.826 57.239 56.400 0.021 0.000 0.814 62 E CB 0.010 29.718 29.700 0.013 0.000 0.752 62 E HN 0.186 nan 8.360 nan 0.000 0.466 63 A N 1.297 124.147 122.820 0.051 0.000 1.930 63 A HA -0.217 4.103 4.320 -0.001 0.000 0.217 63 A C 1.873 179.539 177.584 0.135 0.000 1.175 63 A CA 1.332 53.415 52.037 0.077 0.000 0.627 63 A CB -0.290 18.751 19.000 0.069 0.000 0.815 63 A HN 0.141 nan 8.150 nan 0.000 0.443 64 E N -0.642 119.639 120.200 0.134 0.000 2.152 64 E HA -0.151 4.199 4.350 -0.001 0.000 0.192 64 E C 2.012 178.721 176.600 0.182 0.000 0.983 64 E CA 1.152 57.674 56.400 0.203 0.000 0.818 64 E CB -0.050 29.725 29.700 0.125 0.000 0.758 64 E HN 0.674 nan 8.360 nan 0.000 0.467 65 K N 1.117 121.580 120.400 0.105 0.000 2.025 65 K HA -0.107 4.212 4.320 -0.001 0.000 0.207 65 K C 2.057 178.713 176.600 0.093 0.000 1.049 65 K CA 0.797 57.127 56.287 0.073 0.000 0.933 65 K CB -0.004 32.516 32.500 0.032 0.000 0.714 65 K HN 0.036 nan 8.250 nan 0.000 0.438 66 L N 0.280 121.545 121.223 0.070 0.000 2.042 66 L HA -0.179 4.160 4.340 -0.001 0.000 0.210 66 L C 2.414 179.426 176.870 0.236 0.000 1.076 66 L CA 1.501 56.354 54.840 0.022 0.000 0.749 66 L CB -0.518 41.430 42.059 -0.184 0.000 0.893 66 L HN 0.272 nan 8.230 nan 0.000 0.432 67 F N 0.897 120.941 119.950 0.157 0.000 2.095 67 F HA -0.284 4.242 4.527 -0.001 0.000 0.298 67 F C 2.530 178.530 175.800 0.334 0.000 1.104 67 F CA 1.164 59.338 58.000 0.290 0.000 1.232 67 F CB -0.011 39.144 39.000 0.259 0.000 0.987 67 F HN 0.183 nan 8.300 nan 0.000 0.475 68 N N 0.658 119.511 118.700 0.254 0.000 2.069 68 N HA -0.221 4.518 4.740 -0.001 0.000 0.191 68 N C 1.697 177.301 175.510 0.157 0.000 1.031 68 N CA 1.696 54.843 53.050 0.161 0.000 0.852 68 N CB -0.638 37.884 38.487 0.058 0.000 1.018 68 N HN 0.518 nan 8.380 nan 0.000 0.423 69 Q N 0.394 120.279 119.800 0.141 0.000 2.061 69 Q HA -0.130 4.209 4.340 -0.001 0.000 0.204 69 Q C 1.196 177.282 176.000 0.143 0.000 0.984 69 Q CA 1.227 57.099 55.803 0.114 0.000 0.846 69 Q CB -0.075 28.716 28.738 0.087 0.000 0.902 69 Q HN 0.339 nan 8.270 nan 0.000 0.421 70 D N -0.083 120.452 120.400 0.225 0.000 2.144 70 D HA -0.113 4.526 4.640 -0.001 0.000 0.199 70 D C 1.964 178.429 176.300 0.276 0.000 0.984 70 D CA 0.848 54.996 54.000 0.246 0.000 0.834 70 D CB -0.077 40.935 40.800 0.353 0.000 0.955 70 D HN 0.055 nan 8.370 nan 0.000 0.465 71 V N 0.900 120.956 119.914 0.238 0.000 2.358 71 V HA -0.222 3.898 4.120 -0.001 0.000 0.246 71 V C 2.114 178.219 176.094 0.018 0.000 1.047 71 V CA 1.766 64.087 62.300 0.034 0.000 1.035 71 V CB -0.453 31.083 31.823 -0.478 0.000 0.658 71 V HN 0.087 nan 8.190 nan 0.000 0.452 72 D N 0.408 120.840 120.400 0.053 0.000 2.117 72 D HA -0.154 4.485 4.640 -0.001 0.000 0.197 72 D C 2.112 178.429 176.300 0.028 0.000 0.987 72 D CA 1.562 55.586 54.000 0.041 0.000 0.829 72 D CB -0.150 40.685 40.800 0.058 0.000 0.961 72 D HN 0.363 nan 8.370 nan 0.000 0.460 73 A N 0.350 123.197 122.820 0.046 0.000 1.933 73 A HA 0.061 4.380 4.320 -0.001 0.000 0.218 73 A C 2.339 179.930 177.584 0.013 0.000 1.175 73 A CA 2.038 54.090 52.037 0.025 0.000 0.628 73 A CB -0.997 18.021 19.000 0.030 0.000 0.814 73 A HN 0.322 nan 8.150 nan 0.000 0.444 74 A N -0.350 122.496 122.820 0.044 0.000 1.851 74 A HA -0.057 4.262 4.320 -0.001 0.000 0.216 74 A C 2.239 179.814 177.584 -0.016 0.000 1.195 74 A CA 1.962 54.027 52.037 0.047 0.000 0.622 74 A CB -1.170 17.921 19.000 0.152 0.000 0.831 74 A HN 0.419 nan 8.150 nan 0.000 0.444 75 V N -0.000 119.891 119.914 -0.038 0.000 2.252 75 V HA -0.324 3.796 4.120 -0.001 0.000 0.249 75 V C 2.667 178.672 176.094 -0.147 0.000 1.056 75 V CA 2.491 64.720 62.300 -0.118 0.000 1.022 75 V CB -0.868 30.902 31.823 -0.087 0.000 0.641 75 V HN 0.538 nan 8.190 nan 0.000 0.445 76 R N -0.056 120.394 120.500 -0.083 0.000 2.120 76 R HA -0.101 4.238 4.340 -0.001 0.000 0.234 76 R C 2.419 178.677 176.300 -0.069 0.000 1.123 76 R CA 1.302 57.360 56.100 -0.071 0.000 0.975 76 R CB -0.733 29.545 30.300 -0.036 0.000 0.866 76 R HN 0.626 nan 8.270 nan 0.000 0.446 77 G N 0.908 109.674 108.800 -0.057 0.000 2.402 77 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.216 77 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.216 77 G C 1.412 176.274 174.900 -0.063 0.000 1.162 77 G CA 0.456 45.528 45.100 -0.046 0.000 0.777 77 G HN 0.156 nan 8.290 nan 0.000 0.539 78 I N 0.496 121.008 120.570 -0.098 0.000 2.179 78 I HA -0.137 4.033 4.170 -0.001 0.000 0.242 78 I C 2.559 178.588 176.117 -0.147 0.000 1.088 78 I CA 0.832 62.057 61.300 -0.125 0.000 1.357 78 I CB -0.176 37.691 38.000 -0.221 0.000 1.051 78 I HN 0.108 nan 8.210 nan 0.000 0.409 79 L N -0.114 120.992 121.223 -0.195 0.000 2.362 79 L HA -0.122 4.218 4.340 -0.001 0.000 0.219 79 L C 2.431 179.259 176.870 -0.070 0.000 1.134 79 L CA 0.954 55.706 54.840 -0.147 0.000 0.807 79 L CB -0.512 41.457 42.059 -0.149 0.000 0.927 79 L HN 0.164 nan 8.230 nan 0.000 0.447 80 R N -0.465 120.000 120.500 -0.059 0.000 2.280 80 R HA 0.057 4.396 4.340 -0.001 0.000 0.195 80 R C 0.713 176.999 176.300 -0.023 0.000 0.935 80 R CA -0.111 55.968 56.100 -0.034 0.000 1.033 80 R CB 0.105 30.387 30.300 -0.030 0.000 0.964 80 R HN 0.256 nan 8.270 nan 0.000 0.489 81 N N 0.386 119.070 118.700 -0.025 0.000 2.455 81 N HA 0.074 4.813 4.740 -0.001 0.000 0.280 81 N C 0.338 175.848 175.510 -0.001 0.000 1.055 81 N CA 0.149 53.193 53.050 -0.011 0.000 0.961 81 N CB 1.819 40.301 38.487 -0.009 0.000 1.121 81 N HN -0.001 nan 8.380 nan 0.000 0.476 82 A N 4.073 126.895 122.820 0.003 0.000 2.015 82 A HA -0.083 4.236 4.320 -0.001 0.000 0.219 82 A C 1.874 179.467 177.584 0.015 0.000 1.163 82 A CA 1.292 53.334 52.037 0.008 0.000 0.646 82 A CB -0.012 18.991 19.000 0.006 0.000 0.806 82 A HN 0.730 nan 8.150 nan 0.000 0.448 83 K N -0.556 119.854 120.400 0.017 0.000 2.186 83 K HA 0.250 4.569 4.320 -0.001 0.000 0.202 83 K C 1.642 178.263 176.600 0.035 0.000 1.052 83 K CA 0.645 56.946 56.287 0.024 0.000 0.965 83 K CB -0.139 32.376 32.500 0.025 0.000 0.746 83 K HN 0.456 nan 8.250 nan 0.000 0.457 84 L N 0.251 121.495 121.223 0.035 0.000 2.168 84 L HA 0.024 4.363 4.340 -0.001 0.000 0.203 84 L C 2.328 179.245 176.870 0.079 0.000 1.078 84 L CA 0.737 55.609 54.840 0.054 0.000 0.780 84 L CB -0.280 41.801 42.059 0.036 0.000 0.939 84 L HN 0.086 nan 8.230 nan 0.000 0.451 85 K N 0.709 121.137 120.400 0.047 0.000 2.059 85 K HA -0.199 4.121 4.320 -0.001 0.000 0.212 85 K C -0.584 176.085 176.600 0.115 0.000 1.050 85 K CA 1.912 58.237 56.287 0.062 0.000 0.927 85 K CB -0.776 31.738 32.500 0.023 0.000 0.714 85 K HN 0.183 nan 8.250 nan 0.000 0.447 86 P HA -0.100 nan 4.420 nan 0.000 0.218 86 P C 1.333 178.688 177.300 0.091 0.000 1.149 86 P CA 0.847 63.992 63.100 0.075 0.000 0.817 86 P CB 0.082 31.809 31.700 0.045 0.000 0.785 87 V N -1.202 118.773 119.914 0.103 0.000 2.270 87 V HA -0.256 3.863 4.120 -0.001 0.000 0.245 87 V C 2.354 178.541 176.094 0.155 0.000 1.043 87 V CA 1.634 63.998 62.300 0.107 0.000 1.014 87 V CB -1.469 30.409 31.823 0.091 0.000 0.645 87 V HN -0.003 nan 8.190 nan 0.000 0.447 88 Y N 1.482 121.815 120.300 0.054 0.000 2.081 88 Y HA -0.313 4.235 4.550 -0.003 0.000 0.280 88 Y C 2.465 178.397 175.900 0.053 0.000 1.163 88 Y CA 2.249 60.384 58.100 0.058 0.000 1.135 88 Y CB -0.332 38.154 38.460 0.043 0.000 0.970 88 Y HN 0.310 nan 8.280 nan 0.000 0.498 89 D N -0.810 119.736 120.400 0.245 0.000 2.149 89 D HA -0.194 4.445 4.640 -0.001 0.000 0.198 89 D C 2.404 178.737 176.300 0.055 0.000 0.990 89 D CA 1.706 55.792 54.000 0.142 0.000 0.839 89 D CB -0.539 40.335 40.800 0.123 0.000 0.948 89 D HN 0.482 nan 8.370 nan 0.000 0.460 90 S N -0.616 115.119 115.700 0.058 0.000 2.481 90 S HA -0.018 4.451 4.470 -0.001 0.000 0.231 90 S C 1.031 175.665 174.600 0.056 0.000 0.996 90 S CA -0.012 58.219 58.200 0.052 0.000 0.942 90 S CB -0.173 63.060 63.200 0.055 0.000 0.768 90 S HN 0.107 nan 8.310 nan 0.000 0.520 91 L N 2.771 123.999 121.223 0.010 0.000 2.421 91 L HA 0.384 4.723 4.340 -0.001 0.000 0.263 91 L C 0.640 177.462 176.870 -0.079 0.000 1.122 91 L CA -0.967 53.876 54.840 0.005 0.000 0.804 91 L CB 0.520 42.557 42.059 -0.037 0.000 1.150 91 L HN 0.382 nan 8.230 nan 0.000 0.457 92 D N 0.909 121.263 120.400 -0.077 0.000 2.414 92 D HA 0.078 4.717 4.640 -0.001 0.000 0.251 92 D C 0.788 176.987 176.300 -0.170 0.000 1.252 92 D CA -0.109 53.826 54.000 -0.108 0.000 0.999 92 D CB 1.265 41.999 40.800 -0.110 0.000 1.093 92 D HN 0.566 nan 8.370 nan 0.000 0.515 93 A N 0.424 123.161 122.820 -0.138 0.000 1.908 93 A HA -0.112 4.207 4.320 -0.001 0.000 0.218 93 A C 2.391 179.865 177.584 -0.183 0.000 1.181 93 A CA 1.653 53.616 52.037 -0.123 0.000 0.627 93 A CB -0.906 18.073 19.000 -0.035 0.000 0.818 93 A HN 0.437 nan 8.150 nan 0.000 0.445 94 V N 0.021 119.761 119.914 -0.290 0.000 2.244 94 V HA -0.252 3.867 4.120 -0.001 0.000 0.244 94 V C 2.538 178.306 176.094 -0.544 0.000 1.042 94 V CA 2.173 64.129 62.300 -0.573 0.000 1.006 94 V CB -0.868 30.495 31.823 -0.766 0.000 0.641 94 V HN 0.528 nan 8.190 nan 0.000 0.446 95 R N -0.290 119.956 120.500 -0.422 0.000 2.193 95 R HA -0.100 4.240 4.340 -0.001 0.000 0.229 95 R C 2.466 178.626 176.300 -0.233 0.000 1.110 95 R CA 1.020 56.918 56.100 -0.336 0.000 0.988 95 R CB -0.325 29.867 30.300 -0.180 0.000 0.871 95 R HN 0.495 nan 8.270 nan 0.000 0.458 96 R N 0.360 120.707 120.500 -0.255 0.000 2.092 96 R HA -0.048 4.292 4.340 -0.001 0.000 0.231 96 R C 2.350 178.592 176.300 -0.096 0.000 1.119 96 R CA 1.267 57.200 56.100 -0.278 0.000 0.970 96 R CB -0.290 29.684 30.300 -0.543 0.000 0.864 96 R HN 0.187 nan 8.270 nan 0.000 0.440 97 A N 1.306 124.047 122.820 -0.132 0.000 1.908 97 A HA -0.169 4.151 4.320 -0.001 0.000 0.218 97 A C 2.372 179.874 177.584 -0.136 0.000 1.181 97 A CA 1.795 53.793 52.037 -0.065 0.000 0.627 97 A CB -0.696 18.326 19.000 0.038 0.000 0.818 97 A HN 0.408 nan 8.150 nan 0.000 0.445 98 A N -0.634 121.984 122.820 -0.337 0.000 1.908 98 A HA -0.090 4.229 4.320 -0.001 0.000 0.218 98 A C 2.165 179.569 177.584 -0.300 0.000 1.181 98 A CA 1.830 53.548 52.037 -0.531 0.000 0.627 98 A CB -0.601 17.639 19.000 -1.267 0.000 0.818 98 A HN 0.712 nan 8.150 nan 0.000 0.445 99 L N -0.297 120.890 121.223 -0.060 0.000 2.109 99 L HA -0.013 4.326 4.340 -0.001 0.000 0.207 99 L C 2.174 179.115 176.870 0.119 0.000 1.086 99 L CA 1.454 56.410 54.840 0.193 0.000 0.760 99 L CB -0.311 41.943 42.059 0.324 0.000 0.910 99 L HN 0.430 nan 8.230 nan 0.000 0.437 100 I N -0.317 120.318 120.570 0.109 0.000 2.286 100 I HA -0.287 3.882 4.170 -0.001 0.000 0.248 100 I C 2.362 178.526 176.117 0.078 0.000 1.115 100 I CA 1.215 62.571 61.300 0.092 0.000 1.392 100 I CB -0.660 37.378 38.000 0.064 0.000 1.065 100 I HN 0.426 nan 8.210 nan 0.000 0.418 101 N N 1.537 120.255 118.700 0.031 0.000 2.043 101 N HA -0.215 4.525 4.740 -0.001 0.000 0.193 101 N C 1.967 177.555 175.510 0.130 0.000 1.037 101 N CA 1.897 54.983 53.050 0.060 0.000 0.851 101 N CB -0.139 38.369 38.487 0.034 0.000 1.027 101 N HN 0.281 nan 8.380 nan 0.000 0.422 102 M N 0.039 119.667 119.600 0.048 0.000 2.108 102 M HA -0.139 4.341 4.480 -0.001 0.000 0.261 102 M C 2.166 178.455 176.300 -0.018 0.000 1.066 102 M CA 1.128 56.384 55.300 -0.074 0.000 1.107 102 M CB -0.127 32.300 32.600 -0.289 0.000 1.356 102 M HN -0.032 nan 8.290 nan 0.000 0.406 103 V N -0.461 119.479 119.914 0.043 0.000 2.548 103 V HA -0.235 3.885 4.120 -0.001 0.000 0.249 103 V C 2.042 178.208 176.094 0.120 0.000 1.055 103 V CA 1.534 63.868 62.300 0.056 0.000 1.065 103 V CB -0.801 31.051 31.823 0.047 0.000 0.681 103 V HN 0.360 nan 8.190 nan 0.000 0.462 104 F N 0.842 120.804 119.950 0.019 0.000 2.102 104 F HA -0.229 4.297 4.527 -0.002 0.000 0.298 104 F C 2.606 178.446 175.800 0.066 0.000 1.105 104 F CA 2.373 60.404 58.000 0.052 0.000 1.239 104 F CB -0.118 38.930 39.000 0.080 0.000 0.991 104 F HN 0.117 nan 8.300 nan 0.000 0.474 105 Q N 0.172 120.170 119.800 0.330 0.000 2.083 105 Q HA -0.183 4.156 4.340 -0.001 0.000 0.198 105 Q C 1.936 178.004 176.000 0.112 0.000 0.969 105 Q CA 2.002 57.949 55.803 0.240 0.000 0.838 105 Q CB -0.106 28.816 28.738 0.306 0.000 0.900 105 Q HN 0.632 nan 8.270 nan 0.000 0.436 106 M N -2.374 117.264 119.600 0.064 0.000 2.313 106 M HA 0.403 4.882 4.480 -0.001 0.000 0.273 106 M C 0.480 176.793 176.300 0.021 0.000 1.049 106 M CA 0.482 55.810 55.300 0.047 0.000 1.004 106 M CB 1.238 33.873 32.600 0.058 0.000 1.461 106 M HN 0.106 nan 8.290 nan 0.000 0.514 107 G N 2.068 110.867 108.800 -0.001 0.000 2.755 107 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.686 107 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.686 107 G C -0.035 174.866 174.900 0.002 0.000 1.427 107 G CA 0.105 45.196 45.100 -0.016 0.000 0.873 107 G HN 0.587 nan 8.290 nan 0.000 0.580 108 E N -0.512 119.686 120.200 -0.004 0.000 2.118 108 E HA -0.154 4.195 4.350 -0.001 0.000 0.195 108 E C 2.491 179.101 176.600 0.017 0.000 0.992 108 E CA 2.016 58.419 56.400 0.005 0.000 0.804 108 E CB -0.179 29.517 29.700 -0.006 0.000 0.741 108 E HN 0.619 nan 8.360 nan 0.000 0.458 109 T N -0.281 114.280 114.554 0.012 0.000 2.746 109 T HA -0.101 4.248 4.350 -0.001 0.000 0.267 109 T C 1.659 176.381 174.700 0.036 0.000 1.039 109 T CA 1.179 63.289 62.100 0.017 0.000 1.142 109 T CB -0.525 68.346 68.868 0.004 0.000 0.866 109 T HN 0.398 nan 8.240 nan 0.000 0.444 110 G N 1.102 109.931 108.800 0.049 0.000 2.433 110 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.216 110 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.216 110 G C 1.699 176.713 174.900 0.190 0.000 1.186 110 G CA 0.911 46.065 45.100 0.090 0.000 0.779 110 G HN 0.434 nan 8.290 nan 0.000 0.543 111 V N 1.722 121.726 119.914 0.150 0.000 2.407 111 V HA -0.125 3.994 4.120 -0.001 0.000 0.248 111 V C 3.308 179.532 176.094 0.216 0.000 1.055 111 V CA 1.825 64.230 62.300 0.174 0.000 1.049 111 V CB -0.870 30.945 31.823 -0.013 0.000 0.662 111 V HN 0.472 nan 8.190 nan 0.000 0.455 112 A N 0.689 123.579 122.820 0.117 0.000 2.024 112 A HA -0.093 4.227 4.320 -0.001 0.000 0.220 112 A C 2.279 179.913 177.584 0.083 0.000 1.164 112 A CA 1.715 53.802 52.037 0.083 0.000 0.643 112 A CB -0.910 18.116 19.000 0.044 0.000 0.806 112 A HN 0.565 nan 8.150 nan 0.000 0.451 113 G N -2.075 106.774 108.800 0.082 0.000 2.744 113 G HA2 0.104 4.063 3.960 -0.001 0.000 0.211 113 G HA3 0.104 4.063 3.960 -0.001 0.000 0.211 113 G C 0.446 175.317 174.900 -0.048 0.000 1.143 113 G CA -0.056 45.039 45.100 -0.008 0.000 0.788 113 G HN 0.422 nan 8.290 nan 0.000 0.534 114 F N 1.997 121.930 119.950 -0.028 0.000 2.833 114 F HA 0.193 4.719 4.527 -0.003 0.000 0.327 114 F C 2.004 177.789 175.800 -0.026 0.000 1.184 114 F CA -0.241 57.744 58.000 -0.025 0.000 1.328 114 F CB -0.082 38.888 39.000 -0.051 0.000 1.440 114 F HN -0.060 nan 8.300 nan 0.000 0.569 115 T N -0.534 114.063 114.554 0.072 0.000 2.665 115 T HA -0.246 4.103 4.350 -0.001 0.000 0.268 115 T C 2.008 176.729 174.700 0.034 0.000 1.035 115 T CA 1.721 63.846 62.100 0.042 0.000 1.151 115 T CB -0.096 68.778 68.868 0.010 0.000 0.862 115 T HN 0.369 nan 8.240 nan 0.000 0.438 116 N N 0.931 119.650 118.700 0.032 0.000 2.142 116 N HA -0.012 4.727 4.740 -0.001 0.000 0.186 116 N C 2.225 177.750 175.510 0.025 0.000 1.023 116 N CA 1.034 54.097 53.050 0.021 0.000 0.852 116 N CB -0.576 37.920 38.487 0.015 0.000 0.998 116 N HN 0.267 nan 8.380 nan 0.000 0.424 117 S N 1.320 117.060 115.700 0.065 0.000 2.368 117 S HA 0.061 4.530 4.470 -0.001 0.000 0.224 117 S C 2.142 176.722 174.600 -0.034 0.000 1.029 117 S CA 0.491 58.712 58.200 0.035 0.000 0.988 117 S CB -0.229 63.033 63.200 0.104 0.000 0.838 117 S HN 0.232 nan 8.310 nan 0.000 0.462 118 L N 1.117 122.337 121.223 -0.005 0.000 2.079 118 L HA -0.139 4.201 4.340 -0.001 0.000 0.210 118 L C 2.763 179.612 176.870 -0.036 0.000 1.081 118 L CA 1.357 56.180 54.840 -0.028 0.000 0.752 118 L CB -0.462 41.607 42.059 0.017 0.000 0.896 118 L HN 0.286 nan 8.230 nan 0.000 0.433 119 R N 0.383 120.867 120.500 -0.026 0.000 2.092 119 R HA -0.143 4.196 4.340 -0.001 0.000 0.231 119 R C 2.235 178.491 176.300 -0.073 0.000 1.119 119 R CA 1.363 57.439 56.100 -0.040 0.000 0.970 119 R CB -0.099 30.183 30.300 -0.029 0.000 0.864 119 R HN 0.304 nan 8.270 nan 0.000 0.440 120 M N 0.356 119.909 119.600 -0.079 0.000 2.319 120 M HA -0.066 4.413 4.480 -0.001 0.000 0.265 120 M C 2.034 178.226 176.300 -0.180 0.000 1.068 120 M CA 1.128 56.355 55.300 -0.122 0.000 1.118 120 M CB 0.039 32.584 32.600 -0.091 0.000 1.395 120 M HN 0.140 nan 8.290 nan 0.000 0.435 121 L N -0.321 120.823 121.223 -0.132 0.000 2.056 121 L HA -0.192 4.148 4.340 -0.001 0.000 0.207 121 L C 2.633 179.435 176.870 -0.113 0.000 1.078 121 L CA 1.282 56.074 54.840 -0.079 0.000 0.749 121 L CB -0.664 41.344 42.059 -0.085 0.000 0.901 121 L HN 0.361 nan 8.230 nan 0.000 0.433 122 Q N 0.222 119.971 119.800 -0.085 0.000 2.181 122 Q HA -0.250 4.089 4.340 -0.001 0.000 0.205 122 Q C 1.849 177.767 176.000 -0.137 0.000 0.980 122 Q CA 1.515 57.278 55.803 -0.067 0.000 0.862 122 Q CB 0.095 28.813 28.738 -0.034 0.000 0.905 122 Q HN 0.549 nan 8.270 nan 0.000 0.429 123 Q N -0.243 119.430 119.800 -0.211 0.000 2.365 123 Q HA 0.038 4.377 4.340 -0.001 0.000 0.203 123 Q C -0.479 175.252 176.000 -0.449 0.000 0.929 123 Q CA 0.181 55.832 55.803 -0.253 0.000 0.948 123 Q CB 0.459 29.077 28.738 -0.200 0.000 1.043 123 Q HN 0.234 nan 8.270 nan 0.000 0.505 124 K N 0.253 120.201 120.400 -0.753 0.000 3.088 124 K HA -0.212 4.108 4.320 -0.001 0.000 0.273 124 K C -0.568 175.135 176.600 -1.496 0.000 1.111 124 K CA 0.658 56.023 56.287 -1.538 0.000 0.803 124 K CB -1.435 30.550 32.500 -0.858 0.000 1.226 124 K HN 0.247 nan 8.250 nan 0.000 0.485 125 R N 0.457 120.406 120.500 -0.918 0.000 3.171 125 R HA 0.123 4.462 4.340 -0.001 0.000 0.241 125 R C 0.691 176.812 176.300 -0.299 0.000 1.421 125 R CA -0.390 55.400 56.100 -0.517 0.000 1.444 125 R CB -0.129 30.006 30.300 -0.274 0.000 1.247 125 R HN 0.268 nan 8.270 nan 0.000 0.636 126 W N 1.042 122.332 121.300 -0.017 0.000 2.332 126 W HA -0.202 4.458 4.660 0.000 0.000 0.321 126 W C 1.249 177.768 176.519 0.001 0.000 1.219 126 W CA 0.539 57.882 57.345 -0.005 0.000 1.277 126 W CB -0.118 29.352 29.460 0.015 0.000 1.161 126 W HN 0.384 nan 8.180 nan 0.000 0.476 127 D N 0.359 120.891 120.400 0.220 0.000 2.123 127 D HA -0.184 4.455 4.640 -0.001 0.000 0.196 127 D C 1.736 178.078 176.300 0.071 0.000 0.992 127 D CA 1.817 55.890 54.000 0.121 0.000 0.833 127 D CB -0.668 40.183 40.800 0.085 0.000 0.954 127 D HN 0.383 nan 8.370 nan 0.000 0.455 128 E N 0.545 120.766 120.200 0.035 0.000 2.152 128 E HA 0.014 4.363 4.350 -0.001 0.000 0.192 128 E C 2.061 178.672 176.600 0.018 0.000 0.983 128 E CA 0.831 57.238 56.400 0.011 0.000 0.818 128 E CB -0.067 29.620 29.700 -0.022 0.000 0.758 128 E HN 0.236 nan 8.360 nan 0.000 0.467 129 A N 1.864 124.702 122.820 0.030 0.000 1.898 129 A HA -0.028 4.291 4.320 -0.001 0.000 0.216 129 A C 2.463 180.082 177.584 0.057 0.000 1.181 129 A CA 1.432 53.483 52.037 0.023 0.000 0.620 129 A CB -0.639 18.368 19.000 0.012 0.000 0.819 129 A HN 0.281 nan 8.150 nan 0.000 0.442 130 A N -0.569 122.309 122.820 0.096 0.000 1.940 130 A HA -0.055 4.265 4.320 -0.001 0.000 0.219 130 A C 2.236 179.844 177.584 0.040 0.000 1.176 130 A CA 1.905 54.005 52.037 0.106 0.000 0.631 130 A CB -0.900 18.172 19.000 0.120 0.000 0.814 130 A HN 0.383 nan 8.150 nan 0.000 0.446 131 V N 0.759 120.685 119.914 0.020 0.000 2.358 131 V HA -0.231 3.888 4.120 -0.001 0.000 0.246 131 V C 2.463 178.548 176.094 -0.015 0.000 1.047 131 V CA 2.080 64.369 62.300 -0.018 0.000 1.035 131 V CB -0.802 31.016 31.823 -0.008 0.000 0.658 131 V HN 0.739 nan 8.190 nan 0.000 0.452 132 N N 0.164 118.877 118.700 0.022 0.000 2.106 132 N HA -0.110 4.629 4.740 -0.001 0.000 0.188 132 N C 1.913 177.492 175.510 0.115 0.000 1.029 132 N CA 1.316 54.395 53.050 0.049 0.000 0.848 132 N CB -0.059 38.458 38.487 0.050 0.000 1.007 132 N HN 0.398 nan 8.380 nan 0.000 0.423 133 L N 0.945 122.265 121.223 0.162 0.000 2.187 133 L HA -0.137 4.202 4.340 -0.001 0.000 0.213 133 L C 2.442 179.475 176.870 0.272 0.000 1.100 133 L CA 1.057 56.097 54.840 0.334 0.000 0.765 133 L CB -0.399 41.886 42.059 0.377 0.000 0.904 133 L HN 0.197 nan 8.230 nan 0.000 0.437 134 A N -0.275 122.519 122.820 -0.042 0.000 2.172 134 A HA -0.104 4.215 4.320 -0.001 0.000 0.216 134 A C 1.442 178.875 177.584 -0.252 0.000 1.154 134 A CA 0.866 52.596 52.037 -0.511 0.000 0.701 134 A CB -0.227 18.295 19.000 -0.797 0.000 0.789 134 A HN 0.336 nan 8.150 nan 0.000 0.465 135 K N 1.421 121.814 120.400 -0.013 0.000 3.127 135 K HA 0.206 4.525 4.320 -0.001 0.000 0.236 135 K C -0.456 176.227 176.600 0.138 0.000 1.271 135 K CA 0.132 56.450 56.287 0.052 0.000 1.224 135 K CB 0.081 32.603 32.500 0.036 0.000 1.482 135 K HN 0.471 nan 8.250 nan 0.000 0.435 136 S N -0.991 114.861 115.700 0.253 0.000 2.599 136 S HA 0.343 4.812 4.470 -0.001 0.000 0.294 136 S C 0.809 175.590 174.600 0.303 0.000 1.094 136 S CA -1.091 57.285 58.200 0.293 0.000 0.931 136 S CB 2.594 66.136 63.200 0.571 0.000 1.093 136 S HN 0.346 nan 8.310 nan 0.000 0.488 137 R N -0.222 120.417 120.500 0.232 0.000 2.091 137 R HA -0.154 4.185 4.340 -0.001 0.000 0.238 137 R C 1.922 178.402 176.300 0.300 0.000 1.136 137 R CA 2.112 58.338 56.100 0.210 0.000 0.959 137 R CB -0.511 29.879 30.300 0.151 0.000 0.856 137 R HN 0.842 nan 8.270 nan 0.000 0.437 138 W N 0.624 122.060 121.300 0.226 0.000 2.301 138 W HA -0.341 4.319 4.660 0.000 0.000 0.325 138 W C 1.931 178.584 176.519 0.222 0.000 1.250 138 W CA 2.142 59.642 57.345 0.259 0.000 1.261 138 W CB -1.071 28.634 29.460 0.409 0.000 1.157 138 W HN 0.212 nan 8.180 nan 0.000 0.473 139 Y N 1.678 122.016 120.300 0.063 0.000 2.128 139 Y HA -0.296 4.254 4.550 -0.001 0.000 0.284 139 Y C 2.206 178.021 175.900 -0.143 0.000 1.154 139 Y CA 2.804 60.753 58.100 -0.252 0.000 1.149 139 Y CB -1.071 37.352 38.460 -0.061 0.000 0.976 139 Y HN 0.068 nan 8.280 nan 0.000 0.505 140 N N -0.690 118.056 118.700 0.076 0.000 2.244 140 N HA -0.172 4.567 4.740 -0.001 0.000 0.183 140 N C 1.682 177.144 175.510 -0.080 0.000 1.016 140 N CA 1.260 54.308 53.050 -0.005 0.000 0.866 140 N CB -0.078 38.469 38.487 0.101 0.000 0.980 140 N HN 0.351 nan 8.380 nan 0.000 0.430 141 Q N -0.400 119.375 119.800 -0.041 0.000 2.062 141 Q HA 0.039 4.378 4.340 -0.001 0.000 0.196 141 Q C 0.605 176.547 176.000 -0.097 0.000 0.967 141 Q CA 1.178 56.960 55.803 -0.035 0.000 0.832 141 Q CB -0.308 28.457 28.738 0.046 0.000 0.899 141 Q HN 0.437 nan 8.270 nan 0.000 0.442 142 T N -1.490 112.958 114.554 -0.177 0.000 3.427 142 T HA 0.296 4.646 4.350 -0.001 0.000 0.306 142 T C -2.237 172.226 174.700 -0.395 0.000 1.733 142 T CA -1.610 60.365 62.100 -0.207 0.000 1.599 142 T CB 1.196 70.003 68.868 -0.101 0.000 0.964 142 T HN -0.062 nan 8.240 nan 0.000 0.701 143 P HA -0.092 nan 4.420 nan 0.000 0.216 143 P C 1.209 178.224 177.300 -0.475 0.000 1.150 143 P CA 1.049 63.735 63.100 -0.690 0.000 0.837 143 P CB 0.228 31.557 31.700 -0.619 0.000 0.786 144 N N -0.187 118.337 118.700 -0.293 0.000 2.142 144 N HA -0.120 4.619 4.740 -0.001 0.000 0.186 144 N C 2.015 177.412 175.510 -0.188 0.000 1.023 144 N CA 0.894 53.820 53.050 -0.206 0.000 0.852 144 N CB -0.681 37.720 38.487 -0.144 0.000 0.998 144 N HN 0.212 nan 8.380 nan 0.000 0.424 145 R N 0.891 121.287 120.500 -0.172 0.000 2.075 145 R HA 0.040 4.380 4.340 -0.001 0.000 0.232 145 R C 1.977 178.204 176.300 -0.121 0.000 1.126 145 R CA 1.308 57.356 56.100 -0.086 0.000 0.963 145 R CB -0.207 30.098 30.300 0.008 0.000 0.858 145 R HN 0.122 nan 8.270 nan 0.000 0.435 146 A N 1.298 123.892 122.820 -0.376 0.000 1.933 146 A HA -0.161 4.158 4.320 -0.001 0.000 0.218 146 A C 2.000 179.454 177.584 -0.218 0.000 1.175 146 A CA 1.590 53.237 52.037 -0.649 0.000 0.628 146 A CB -0.338 17.851 19.000 -1.352 0.000 0.814 146 A HN 0.367 nan 8.150 nan 0.000 0.444 147 K N -0.658 119.660 120.400 -0.136 0.000 2.147 147 K HA -0.102 4.217 4.320 -0.001 0.000 0.205 147 K C 2.306 178.901 176.600 -0.009 0.000 1.049 147 K CA 1.285 57.580 56.287 0.013 0.000 0.936 147 K CB -0.143 32.349 32.500 -0.012 0.000 0.722 147 K HN 0.427 nan 8.250 nan 0.000 0.446 148 R N 0.222 120.675 120.500 -0.077 0.000 2.066 148 R HA -0.086 4.253 4.340 -0.001 0.000 0.232 148 R C 2.288 178.615 176.300 0.044 0.000 1.131 148 R CA 1.247 57.263 56.100 -0.141 0.000 0.955 148 R CB -0.443 29.598 30.300 -0.433 0.000 0.851 148 R HN 0.004 nan 8.270 nan 0.000 0.432 149 V N 1.574 121.575 119.914 0.146 0.000 2.343 149 V HA -0.230 3.889 4.120 -0.001 0.000 0.247 149 V C 2.309 178.498 176.094 0.158 0.000 1.051 149 V CA 1.670 64.083 62.300 0.188 0.000 1.036 149 V CB -0.396 31.659 31.823 0.386 0.000 0.654 149 V HN 0.275 nan 8.190 nan 0.000 0.451 150 I N 0.081 120.817 120.570 0.278 0.000 2.163 150 I HA -0.260 3.910 4.170 -0.001 0.000 0.243 150 I C 2.523 178.762 176.117 0.203 0.000 1.085 150 I CA 1.983 63.478 61.300 0.324 0.000 1.347 150 I CB -0.679 37.477 38.000 0.260 0.000 1.044 150 I HN 0.321 nan 8.210 nan 0.000 0.408 151 T N -0.134 114.482 114.554 0.102 0.000 2.821 151 T HA -0.142 4.207 4.350 -0.001 0.000 0.267 151 T C 1.866 176.562 174.700 -0.006 0.000 1.046 151 T CA 1.843 63.970 62.100 0.045 0.000 1.139 151 T CB -0.314 68.563 68.868 0.014 0.000 0.871 151 T HN 0.380 nan 8.240 nan 0.000 0.454 152 T N 1.442 115.973 114.554 -0.038 0.000 2.788 152 T HA 0.015 4.364 4.350 -0.001 0.000 0.268 152 T C 1.572 176.126 174.700 -0.243 0.000 1.044 152 T CA 0.993 62.983 62.100 -0.183 0.000 1.139 152 T CB -0.487 68.240 68.868 -0.234 0.000 0.867 152 T HN 0.400 nan 8.240 nan 0.000 0.454 153 F N 0.821 120.694 119.950 -0.129 0.000 2.206 153 F HA 0.050 4.577 4.527 -0.000 0.000 0.298 153 F C 2.830 178.459 175.800 -0.284 0.000 1.090 153 F CA 0.603 58.484 58.000 -0.198 0.000 1.323 153 F CB -0.035 38.956 39.000 -0.014 0.000 1.028 153 F HN -0.058 nan 8.300 nan 0.000 0.492 154 R N 0.067 120.611 120.500 0.073 0.000 2.062 154 R HA -0.143 4.196 4.340 -0.001 0.000 0.231 154 R C 2.342 178.568 176.300 -0.123 0.000 1.136 154 R CA 2.080 58.210 56.100 0.049 0.000 0.948 154 R CB -0.532 29.819 30.300 0.086 0.000 0.845 154 R HN 0.337 nan 8.270 nan 0.000 0.430 155 T N -4.163 110.305 114.554 -0.143 0.000 3.031 155 T HA 0.130 4.479 4.350 -0.001 0.000 0.254 155 T C 1.352 175.880 174.700 -0.287 0.000 1.060 155 T CA 0.810 62.806 62.100 -0.174 0.000 1.135 155 T CB 0.467 69.275 68.868 -0.100 0.000 0.896 155 T HN 0.416 nan 8.240 nan 0.000 0.472 156 G N 1.575 110.150 108.800 -0.376 0.000 2.143 156 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.248 156 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.248 156 G C 0.257 174.931 174.900 -0.376 0.000 0.991 156 G CA 0.812 45.660 45.100 -0.420 0.000 0.689 156 G HN 1.272 nan 8.290 nan 0.000 0.522 157 T N -4.486 109.871 114.554 -0.327 0.000 2.888 157 T HA 0.584 4.933 4.350 -0.001 0.000 0.288 157 T C 0.355 174.882 174.700 -0.289 0.000 1.063 157 T CA -0.501 61.435 62.100 -0.274 0.000 1.010 157 T CB 1.375 70.186 68.868 -0.094 0.000 1.214 157 T HN 0.306 nan 8.240 nan 0.000 0.533 158 W N 0.404 121.703 121.300 -0.001 0.000 3.400 158 W HA 0.241 4.901 4.660 -0.001 0.000 0.347 158 W C 0.935 177.513 176.519 0.097 0.000 1.218 158 W CA -0.606 56.773 57.345 0.057 0.000 1.837 158 W CB 0.025 29.499 29.460 0.024 0.000 1.067 158 W HN 0.748 nan 8.180 nan 0.000 0.701 159 D N 1.021 121.545 120.400 0.207 0.000 2.133 159 D HA -0.249 4.390 4.640 -0.001 0.000 0.192 159 D C 2.229 178.596 176.300 0.112 0.000 1.001 159 D CA 1.961 56.042 54.000 0.134 0.000 0.844 159 D CB -0.613 40.223 40.800 0.059 0.000 0.944 159 D HN 0.193 nan 8.370 nan 0.000 0.447 160 A N -0.707 122.166 122.820 0.089 0.000 2.172 160 A HA -0.140 4.179 4.320 -0.001 0.000 0.216 160 A C 1.233 178.715 177.584 -0.170 0.000 1.154 160 A CA 0.796 52.793 52.037 -0.066 0.000 0.701 160 A CB -0.581 18.339 19.000 -0.133 0.000 0.789 160 A HN 0.320 nan 8.150 nan 0.000 0.465 161 Y N -0.468 119.897 120.300 0.108 0.000 2.507 161 Y HA 0.254 4.803 4.550 -0.001 0.000 0.254 161 Y C 0.809 176.735 175.900 0.044 0.000 1.171 161 Y CA -0.138 58.012 58.100 0.082 0.000 1.238 161 Y CB 0.372 38.900 38.460 0.113 0.000 1.148 161 Y HN 0.141 nan 8.280 nan 0.000 0.525 162 K N 0.000 120.491 120.400 0.152 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.342 56.287 0.092 0.000 0.838 162 K CB 0.000 32.556 32.500 0.093 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543