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 1lye_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVIVK 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 0.000 175.753 176.300 -0.912 0.000 1.140 1 M CA 0.000 54.774 55.300 -0.876 0.000 0.988 1 M CB 0.000 31.711 32.600 -1.481 0.000 1.302 2 N N 1.658 119.902 118.700 -0.760 0.000 2.934 2 N HA 0.471 5.210 4.740 -0.001 0.000 0.253 2 N C -0.127 175.215 175.510 -0.280 0.000 1.466 2 N CA -0.674 52.157 53.050 -0.366 0.000 0.858 2 N CB 0.311 38.751 38.487 -0.078 0.000 1.459 2 N HN 0.620 nan 8.380 nan 0.000 0.532 3 I N -0.186 120.341 120.570 -0.072 0.000 2.194 3 I HA -0.092 4.078 4.170 -0.001 0.000 0.246 3 I C 1.235 177.208 176.117 -0.239 0.000 1.093 3 I CA 1.525 62.733 61.300 -0.154 0.000 1.355 3 I CB -0.507 37.376 38.000 -0.195 0.000 1.046 3 I HN 0.608 nan 8.210 nan 0.000 0.413 4 F N 0.986 120.860 119.950 -0.128 0.000 2.069 4 F HA -0.213 4.314 4.527 -0.001 0.000 0.298 4 F C 2.527 178.367 175.800 0.066 0.000 1.113 4 F CA 2.065 60.040 58.000 -0.042 0.000 1.214 4 F CB -0.826 38.131 39.000 -0.072 0.000 0.978 4 F HN 0.126 nan 8.300 nan 0.000 0.474 5 E N -0.245 120.019 120.200 0.108 0.000 2.150 5 E HA -0.242 4.107 4.350 -0.001 0.000 0.193 5 E C 2.179 178.716 176.600 -0.105 0.000 0.985 5 E CA 1.191 57.582 56.400 -0.016 0.000 0.814 5 E CB -0.282 29.338 29.700 -0.132 0.000 0.752 5 E HN 0.444 nan 8.360 nan 0.000 0.466 6 M N 0.714 120.172 119.600 -0.237 0.000 2.067 6 M HA -0.178 4.301 4.480 -0.001 0.000 0.260 6 M C 2.115 178.323 176.300 -0.153 0.000 1.069 6 M CA 1.551 56.624 55.300 -0.378 0.000 1.117 6 M CB -0.005 32.320 32.600 -0.457 0.000 1.334 6 M HN 0.127 nan 8.290 nan 0.000 0.407 7 L N -0.159 121.003 121.223 -0.101 0.000 2.131 7 L HA -0.194 4.145 4.340 -0.001 0.000 0.210 7 L C 2.605 179.431 176.870 -0.074 0.000 1.092 7 L CA 1.164 55.949 54.840 -0.093 0.000 0.759 7 L CB -0.593 41.342 42.059 -0.206 0.000 0.903 7 L HN 0.357 nan 8.230 nan 0.000 0.435 8 R N 0.666 121.152 120.500 -0.024 0.000 2.152 8 R HA -0.131 4.208 4.340 -0.001 0.000 0.232 8 R C 1.981 178.253 176.300 -0.047 0.000 1.117 8 R CA 1.464 57.497 56.100 -0.112 0.000 0.981 8 R CB -0.354 29.916 30.300 -0.049 0.000 0.870 8 R HN 0.296 nan 8.270 nan 0.000 0.451 9 I N 0.199 120.780 120.570 0.018 0.000 2.333 9 I HA -0.179 3.990 4.170 -0.001 0.000 0.246 9 I C 1.344 177.514 176.117 0.088 0.000 1.106 9 I CA 1.255 62.599 61.300 0.074 0.000 1.411 9 I CB -0.184 37.922 38.000 0.177 0.000 1.082 9 I HN 0.166 nan 8.210 nan 0.000 0.420 10 D N 0.446 120.921 120.400 0.125 0.000 2.183 10 D HA -0.122 4.517 4.640 -0.001 0.000 0.203 10 D C 2.021 178.370 176.300 0.082 0.000 0.969 10 D CA 1.047 55.123 54.000 0.126 0.000 0.842 10 D CB 0.004 40.914 40.800 0.184 0.000 0.957 10 D HN 0.335 nan 8.370 nan 0.000 0.484 11 E N -0.035 120.189 120.200 0.040 0.000 2.307 11 E HA 0.226 4.575 4.350 -0.001 0.000 0.195 11 E C 1.387 177.991 176.600 0.006 0.000 0.975 11 E CA 0.487 56.922 56.400 0.058 0.000 0.878 11 E CB 0.777 30.516 29.700 0.066 0.000 0.845 11 E HN 0.180 nan 8.360 nan 0.000 0.488 12 G N 1.626 110.398 108.800 -0.047 0.000 2.741 12 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.222 12 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.222 12 G C -0.938 173.900 174.900 -0.104 0.000 1.364 12 G CA -0.124 44.930 45.100 -0.078 0.000 0.866 12 G HN 0.204 nan 8.290 nan 0.000 0.555 13 L N -0.492 120.665 121.223 -0.110 0.000 2.464 13 L HA 0.901 5.240 4.340 -0.001 0.000 0.266 13 L C -0.303 176.509 176.870 -0.097 0.000 0.965 13 L CA -0.668 54.119 54.840 -0.088 0.000 0.833 13 L CB 1.917 43.929 42.059 -0.077 0.000 1.296 13 L HN 0.874 nan 8.230 nan 0.000 0.405 14 R N 5.283 125.749 120.500 -0.057 0.000 2.574 14 R HA 0.485 4.824 4.340 -0.001 0.000 0.288 14 R C -0.157 176.182 176.300 0.065 0.000 1.004 14 R CA -0.712 55.352 56.100 -0.060 0.000 0.895 14 R CB 1.935 32.069 30.300 -0.277 0.000 1.191 14 R HN 0.739 nan 8.270 nan 0.000 0.444 15 L N 1.271 122.523 121.223 0.047 0.000 2.592 15 L HA 0.180 4.519 4.340 -0.001 0.000 0.227 15 L C 0.444 177.364 176.870 0.084 0.000 1.127 15 L CA 0.458 55.336 54.840 0.062 0.000 0.884 15 L CB -0.084 41.994 42.059 0.033 0.000 1.065 15 L HN 0.348 nan 8.230 nan 0.000 0.457 16 K N 0.670 121.139 120.400 0.115 0.000 2.318 16 K HA 0.444 4.764 4.320 -0.001 0.000 0.249 16 K C -0.326 176.402 176.600 0.213 0.000 0.942 16 K CA -0.587 55.773 56.287 0.123 0.000 0.808 16 K CB 1.526 34.077 32.500 0.086 0.000 1.189 16 K HN -0.124 nan 8.250 nan 0.000 0.428 17 I N 5.127 125.789 120.570 0.154 0.000 2.845 17 I HA -0.029 4.140 4.170 -0.001 0.000 0.296 17 I C -0.169 176.106 176.117 0.264 0.000 1.216 17 I CA 0.536 61.928 61.300 0.155 0.000 1.438 17 I CB -0.232 37.789 38.000 0.035 0.000 1.342 17 I HN 0.658 nan 8.210 nan 0.000 0.577 18 Y N 4.424 124.826 120.300 0.169 0.000 2.677 18 Y HA 0.649 5.198 4.550 -0.001 0.000 0.334 18 Y C -1.140 174.869 175.900 0.182 0.000 1.154 18 Y CA -1.628 56.565 58.100 0.155 0.000 1.070 18 Y CB 0.941 39.455 38.460 0.091 0.000 1.294 18 Y HN 0.259 nan 8.280 nan 0.000 0.475 19 K N 2.076 122.566 120.400 0.149 0.000 2.159 19 K HA 0.221 4.540 4.320 -0.001 0.000 0.266 19 K C -0.885 175.744 176.600 0.048 0.000 0.975 19 K CA -0.838 55.421 56.287 -0.046 0.000 0.865 19 K CB 1.253 33.694 32.500 -0.098 0.000 1.087 19 K HN 0.865 nan 8.250 nan 0.000 0.446 20 D N 0.618 120.978 120.400 -0.066 0.000 2.356 20 D HA -0.087 4.552 4.640 -0.001 0.000 0.258 20 D C 1.192 177.506 176.300 0.024 0.000 1.279 20 D CA -0.071 53.966 54.000 0.062 0.000 1.016 20 D CB 0.046 40.880 40.800 0.057 0.000 1.107 20 D HN 0.569 nan 8.370 nan 0.000 0.544 21 T N -2.994 111.586 114.554 0.044 0.000 2.881 21 T HA -0.138 4.212 4.350 -0.001 0.000 0.270 21 T C 1.108 175.758 174.700 -0.082 0.000 1.068 21 T CA 0.938 63.039 62.100 0.000 0.000 1.131 21 T CB -0.247 68.638 68.868 0.029 0.000 0.871 21 T HN 0.389 nan 8.240 nan 0.000 0.479 22 E N 0.909 121.009 120.200 -0.167 0.000 2.474 22 E HA 0.236 4.585 4.350 -0.001 0.000 0.194 22 E C 1.611 177.854 176.600 -0.596 0.000 1.041 22 E CA 0.596 56.779 56.400 -0.362 0.000 0.874 22 E CB 0.104 29.536 29.700 -0.446 0.000 0.914 22 E HN 0.761 nan 8.360 nan 0.000 0.498 23 G N 1.097 109.629 108.800 -0.447 0.000 2.131 23 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.223 23 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.223 23 G C -0.328 174.293 174.900 -0.465 0.000 0.990 23 G CA -0.113 44.744 45.100 -0.406 0.000 0.671 23 G HN 0.123 nan 8.290 nan 0.000 0.521 24 Y N -0.508 119.671 120.300 -0.202 0.000 2.352 24 Y HA 0.642 5.192 4.550 -0.001 0.000 0.326 24 Y C 0.678 176.410 175.900 -0.280 0.000 1.166 24 Y CA -2.040 55.905 58.100 -0.258 0.000 1.182 24 Y CB 0.504 38.881 38.460 -0.139 0.000 1.216 24 Y HN 0.143 nan 8.280 nan 0.000 0.474 25 Y N 1.464 121.807 120.300 0.073 0.000 2.677 25 Y HA 0.206 4.755 4.550 -0.001 0.000 0.335 25 Y C 0.591 176.403 175.900 -0.147 0.000 1.162 25 Y CA 0.054 58.117 58.100 -0.061 0.000 1.483 25 Y CB -0.235 38.212 38.460 -0.022 0.000 1.209 25 Y HN 0.509 nan 8.280 nan 0.000 0.528 26 T N 4.685 119.131 114.554 -0.179 0.000 2.901 26 T HA 0.739 5.088 4.350 -0.001 0.000 0.293 26 T C -1.065 173.445 174.700 -0.317 0.000 1.084 26 T CA -0.729 61.174 62.100 -0.328 0.000 1.008 26 T CB 2.140 70.623 68.868 -0.642 0.000 1.170 26 T HN 0.493 nan 8.240 nan 0.000 0.509 27 I N -0.539 120.031 120.570 -0.000 0.000 3.102 27 I HA 0.573 4.742 4.170 -0.001 0.000 0.310 27 I C 0.653 176.966 176.117 0.326 0.000 1.246 27 I CA 0.231 61.666 61.300 0.225 0.000 0.979 27 I CB 1.643 39.742 38.000 0.165 0.000 1.267 27 I HN 0.887 nan 8.210 nan 0.000 0.451 28 G N 4.330 113.304 108.800 0.289 0.000 2.561 28 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.289 28 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.289 28 G C -0.049 174.951 174.900 0.166 0.000 1.169 28 G CA 0.444 45.655 45.100 0.185 0.000 0.980 28 G HN 0.713 nan 8.290 nan 0.000 0.550 29 I N 2.657 123.287 120.570 0.099 0.000 2.325 29 I HA 0.484 4.653 4.170 -0.001 0.000 0.285 29 I C 1.412 177.668 176.117 0.232 0.000 1.128 29 I CA 0.848 62.125 61.300 -0.038 0.000 1.261 29 I CB 0.231 37.872 38.000 -0.598 0.000 1.529 29 I HN 1.771 nan 8.210 nan 0.000 0.557 30 G N 2.364 111.362 108.800 0.331 0.000 2.160 30 G HA2 -0.353 3.606 3.960 -0.001 0.000 0.251 30 G HA3 -0.353 3.606 3.960 -0.001 0.000 0.251 30 G C 0.236 175.301 174.900 0.274 0.000 1.008 30 G CA 0.000 45.336 45.100 0.392 0.000 0.724 30 G HN 0.713 nan 8.290 nan 0.000 0.514 31 H N -0.130 119.044 119.070 0.173 0.000 3.089 31 H HA 0.486 5.041 4.556 -0.001 0.000 0.262 31 H C 0.812 176.142 175.328 0.003 0.000 1.160 31 H CA -0.642 55.446 56.048 0.068 0.000 1.482 31 H CB 0.223 30.044 29.762 0.098 0.000 1.511 31 H HN 0.403 nan 8.280 nan 0.000 0.483 32 L N 5.494 126.453 121.223 -0.440 0.000 2.513 32 L HA 0.024 4.363 4.340 -0.001 0.000 0.272 32 L C -0.118 176.542 176.870 -0.350 0.000 1.187 32 L CA 0.542 55.194 54.840 -0.313 0.000 0.895 32 L CB 0.252 42.166 42.059 -0.243 0.000 1.147 32 L HN 0.853 nan 8.230 nan 0.000 0.483 33 L N 3.100 124.248 121.223 -0.124 0.000 2.200 33 L HA 0.256 4.595 4.340 -0.001 0.000 0.200 33 L C 0.835 177.679 176.870 -0.043 0.000 1.072 33 L CA 0.767 55.588 54.840 -0.031 0.000 0.787 33 L CB -0.036 42.057 42.059 0.058 0.000 0.957 33 L HN 0.803 nan 8.230 nan 0.000 0.459 34 T N -1.874 112.661 114.554 -0.031 0.000 2.886 34 T HA 0.209 4.559 4.350 -0.001 0.000 0.330 34 T C -0.388 174.233 174.700 -0.133 0.000 1.488 34 T CA -0.644 61.422 62.100 -0.057 0.000 1.054 34 T CB 1.540 70.425 68.868 0.027 0.000 1.348 34 T HN -0.016 nan 8.240 nan 0.000 0.489 35 K N 1.122 121.363 120.400 -0.266 0.000 2.404 35 K HA 0.183 4.502 4.320 -0.001 0.000 0.194 35 K C 0.929 177.469 176.600 -0.099 0.000 1.023 35 K CA -0.059 55.931 56.287 -0.494 0.000 1.094 35 K CB 0.366 32.434 32.500 -0.720 0.000 0.841 35 K HN 0.504 nan 8.250 nan 0.000 0.523 36 S N 1.745 117.447 115.700 0.003 0.000 2.564 36 S HA 0.123 4.592 4.470 -0.001 0.000 0.278 36 S C -1.831 172.878 174.600 0.181 0.000 1.333 36 S CA -1.316 56.932 58.200 0.080 0.000 1.048 36 S CB 0.872 64.109 63.200 0.062 0.000 0.900 36 S HN -0.105 nan 8.310 nan 0.000 0.505 37 P HA 0.067 nan 4.420 nan 0.000 0.233 37 P C 0.197 177.688 177.300 0.318 0.000 1.167 37 P CA 0.369 63.577 63.100 0.179 0.000 0.770 37 P CB -0.030 31.730 31.700 0.101 0.000 0.837 38 S N 0.163 116.009 115.700 0.242 0.000 2.474 38 S HA 0.161 4.630 4.470 -0.001 0.000 0.276 38 S C 1.050 175.679 174.600 0.048 0.000 1.227 38 S CA -0.678 57.617 58.200 0.157 0.000 1.050 38 S CB 0.044 63.286 63.200 0.070 0.000 0.939 38 S HN -0.116 nan 8.310 nan 0.000 0.490 39 L N 5.908 127.079 121.223 -0.087 0.000 2.265 39 L HA 0.030 4.369 4.340 -0.001 0.000 0.215 39 L C 1.764 178.469 176.870 -0.275 0.000 1.117 39 L CA 1.706 56.275 54.840 -0.452 0.000 0.782 39 L CB -0.485 41.387 42.059 -0.311 0.000 0.914 39 L HN 0.659 nan 8.230 nan 0.000 0.441 40 N N -0.154 118.471 118.700 -0.125 0.000 2.250 40 N HA -0.014 4.725 4.740 -0.001 0.000 0.181 40 N C 1.843 177.311 175.510 -0.070 0.000 1.017 40 N CA 1.227 54.227 53.050 -0.083 0.000 0.866 40 N CB -0.216 38.247 38.487 -0.041 0.000 0.985 40 N HN 0.470 nan 8.380 nan 0.000 0.429 41 A N 1.190 123.981 122.820 -0.048 0.000 1.933 41 A HA 0.010 4.329 4.320 -0.001 0.000 0.218 41 A C 2.350 179.908 177.584 -0.043 0.000 1.175 41 A CA 1.808 53.830 52.037 -0.024 0.000 0.628 41 A CB -0.608 18.397 19.000 0.009 0.000 0.814 41 A HN 0.307 nan 8.150 nan 0.000 0.444 42 A N -0.144 122.612 122.820 -0.107 0.000 1.898 42 A HA -0.132 4.187 4.320 -0.001 0.000 0.216 42 A C 2.106 179.624 177.584 -0.109 0.000 1.181 42 A CA 1.743 53.698 52.037 -0.137 0.000 0.620 42 A CB -0.396 18.360 19.000 -0.407 0.000 0.819 42 A HN 0.528 nan 8.150 nan 0.000 0.442 43 K N -0.425 119.897 120.400 -0.130 0.000 2.097 43 K HA -0.085 4.235 4.320 -0.001 0.000 0.205 43 K C 2.421 178.995 176.600 -0.042 0.000 1.050 43 K CA 1.240 57.479 56.287 -0.079 0.000 0.938 43 K CB -0.190 32.264 32.500 -0.078 0.000 0.718 43 K HN 0.433 nan 8.250 nan 0.000 0.442 44 S N 0.966 116.642 115.700 -0.039 0.000 2.356 44 S HA -0.158 4.311 4.470 -0.001 0.000 0.223 44 S C 1.831 176.426 174.600 -0.009 0.000 1.032 44 S CA 1.209 59.397 58.200 -0.021 0.000 1.005 44 S CB -0.074 63.114 63.200 -0.019 0.000 0.867 44 S HN 0.197 nan 8.310 nan 0.000 0.449 45 E N 0.856 121.053 120.200 -0.005 0.000 2.058 45 E HA -0.135 4.214 4.350 -0.001 0.000 0.194 45 E C 2.113 178.730 176.600 0.027 0.000 0.997 45 E CA 0.952 57.361 56.400 0.015 0.000 0.801 45 E CB -0.713 29.000 29.700 0.021 0.000 0.746 45 E HN 0.453 nan 8.360 nan 0.000 0.450 46 L N 2.028 123.263 121.223 0.020 0.000 2.013 46 L HA -0.210 4.130 4.340 -0.001 0.000 0.212 46 L C 1.610 178.484 176.870 0.008 0.000 1.073 46 L CA 2.019 56.873 54.840 0.023 0.000 0.753 46 L CB -0.584 41.483 42.059 0.012 0.000 0.890 46 L HN -0.053 nan 8.230 nan 0.000 0.432 47 D N -0.611 119.789 120.400 -0.000 0.000 2.144 47 D HA -0.215 4.424 4.640 -0.001 0.000 0.199 47 D C 2.149 178.448 176.300 -0.001 0.000 0.984 47 D CA 1.328 55.327 54.000 -0.002 0.000 0.834 47 D CB -0.049 40.748 40.800 -0.006 0.000 0.955 47 D HN 0.427 nan 8.370 nan 0.000 0.465 48 K N 0.736 121.137 120.400 0.003 0.000 2.026 48 K HA -0.071 4.248 4.320 -0.001 0.000 0.208 48 K C 1.990 178.594 176.600 0.006 0.000 1.048 48 K CA 1.326 57.616 56.287 0.005 0.000 0.929 48 K CB -0.050 32.456 32.500 0.009 0.000 0.713 48 K HN 0.009 nan 8.250 nan 0.000 0.439 49 A N 0.995 123.821 122.820 0.009 0.000 1.933 49 A HA -0.094 4.225 4.320 -0.001 0.000 0.218 49 A C 1.954 179.521 177.584 -0.027 0.000 1.175 49 A CA 1.292 53.325 52.037 -0.006 0.000 0.628 49 A CB -0.353 18.642 19.000 -0.009 0.000 0.814 49 A HN 0.338 nan 8.150 nan 0.000 0.444 50 I N -1.596 118.962 120.570 -0.020 0.000 3.228 50 I HA 0.116 4.285 4.170 -0.001 0.000 0.279 50 I C 1.759 177.870 176.117 -0.009 0.000 1.221 50 I CA 1.287 62.577 61.300 -0.017 0.000 1.458 50 I CB -1.372 36.621 38.000 -0.013 0.000 1.105 50 I HN 0.509 nan 8.210 nan 0.000 0.445 51 G N 3.039 111.835 108.800 -0.006 0.000 2.160 51 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.244 51 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.244 51 G C 0.343 175.242 174.900 -0.003 0.000 1.022 51 G CA 0.552 45.650 45.100 -0.003 0.000 0.741 51 G HN 0.622 nan 8.290 nan 0.000 0.508 52 R N -2.119 118.379 120.500 -0.003 0.000 2.733 52 R HA 0.505 4.844 4.340 -0.001 0.000 0.272 52 R C -1.085 175.213 176.300 -0.003 0.000 1.029 52 R CA -0.927 55.172 56.100 -0.002 0.000 0.888 52 R CB 0.232 30.531 30.300 -0.001 0.000 1.251 52 R HN 0.015 nan 8.270 nan 0.000 0.464 53 N N 0.563 119.262 118.700 -0.003 0.000 2.415 53 N HA 0.058 4.798 4.740 -0.001 0.000 0.250 53 N C 0.450 175.958 175.510 -0.003 0.000 1.127 53 N CA 0.235 53.283 53.050 -0.004 0.000 0.945 53 N CB 1.246 39.731 38.487 -0.004 0.000 1.196 53 N HN 0.673 nan 8.380 nan 0.000 0.499 54 T N -0.204 114.348 114.554 -0.003 0.000 3.037 54 T HA 0.068 4.418 4.350 -0.001 0.000 0.251 54 T C 0.842 175.541 174.700 -0.001 0.000 1.079 54 T CA -0.199 61.901 62.100 -0.000 0.000 1.067 54 T CB -0.070 68.799 68.868 0.002 0.000 0.948 54 T HN 0.467 nan 8.240 nan 0.000 0.496 55 N N 1.241 119.937 118.700 -0.007 0.000 2.721 55 N HA -0.175 4.564 4.740 -0.001 0.000 0.249 55 N C 0.991 176.496 175.510 -0.008 0.000 1.072 55 N CA 1.370 54.415 53.050 -0.009 0.000 0.710 55 N CB -1.633 36.852 38.487 -0.005 0.000 0.993 55 N HN 1.119 nan 8.380 nan 0.000 0.547 56 G N -2.973 105.821 108.800 -0.010 0.000 2.162 56 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.260 56 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.260 56 G C -0.058 174.853 174.900 0.019 0.000 0.976 56 G CA 0.506 45.602 45.100 -0.005 0.000 0.655 56 G HN 0.820 nan 8.290 nan 0.000 0.533 57 V N 1.490 121.415 119.914 0.019 0.000 2.789 57 V HA 0.802 4.921 4.120 -0.001 0.000 0.311 57 V C 0.419 176.528 176.094 0.025 0.000 1.073 57 V CA -0.392 61.925 62.300 0.028 0.000 0.921 57 V CB 1.992 33.828 31.823 0.022 0.000 1.009 57 V HN 0.733 nan 8.190 nan 0.000 0.426 58 I N 2.373 122.962 120.570 0.032 0.000 3.108 58 I HA 0.933 5.103 4.170 -0.001 0.000 0.312 58 I C -0.279 175.852 176.117 0.024 0.000 1.095 58 I CA -1.148 60.167 61.300 0.026 0.000 1.000 58 I CB 2.262 40.280 38.000 0.029 0.000 1.229 58 I HN 0.461 nan 8.210 nan 0.000 0.454 59 V N 0.285 120.210 119.914 0.019 0.000 2.973 59 V HA 0.452 4.571 4.120 -0.001 0.000 0.314 59 V C 1.266 177.372 176.094 0.020 0.000 1.066 59 V CA -0.516 61.794 62.300 0.016 0.000 1.021 59 V CB 1.412 33.242 31.823 0.012 0.000 1.076 59 V HN 0.998 nan 8.190 nan 0.000 0.462 60 K N 0.291 120.701 120.400 0.017 0.000 2.044 60 K HA -0.240 4.080 4.320 -0.001 0.000 0.210 60 K C 1.595 178.212 176.600 0.029 0.000 1.049 60 K CA 2.690 58.989 56.287 0.020 0.000 0.927 60 K CB -0.282 32.225 32.500 0.012 0.000 0.713 60 K HN 0.954 nan 8.250 nan 0.000 0.443 61 D N 0.382 120.796 120.400 0.023 0.000 2.133 61 D HA -0.156 4.484 4.640 -0.001 0.000 0.195 61 D C 1.699 178.019 176.300 0.033 0.000 0.997 61 D CA 1.353 55.368 54.000 0.025 0.000 0.840 61 D CB 0.025 40.834 40.800 0.015 0.000 0.947 61 D HN 0.358 nan 8.370 nan 0.000 0.452 62 E N -0.124 120.092 120.200 0.027 0.000 2.072 62 E HA -0.098 4.252 4.350 -0.001 0.000 0.191 62 E C 2.077 178.698 176.600 0.035 0.000 0.985 62 E CA 0.898 57.312 56.400 0.023 0.000 0.801 62 E CB -0.056 29.652 29.700 0.014 0.000 0.750 62 E HN 0.231 nan 8.360 nan 0.000 0.452 63 A N 1.231 124.080 122.820 0.049 0.000 1.933 63 A HA -0.229 4.090 4.320 -0.001 0.000 0.218 63 A C 1.891 179.552 177.584 0.128 0.000 1.175 63 A CA 1.451 53.531 52.037 0.072 0.000 0.628 63 A CB -0.341 18.693 19.000 0.056 0.000 0.814 63 A HN 0.144 nan 8.150 nan 0.000 0.444 64 E N -0.649 119.627 120.200 0.127 0.000 2.152 64 E HA -0.157 4.192 4.350 -0.001 0.000 0.192 64 E C 2.047 178.771 176.600 0.206 0.000 0.983 64 E CA 1.229 57.752 56.400 0.206 0.000 0.818 64 E CB -0.060 29.723 29.700 0.138 0.000 0.758 64 E HN 0.654 nan 8.360 nan 0.000 0.467 65 K N 0.873 121.344 120.400 0.118 0.000 2.026 65 K HA -0.131 4.188 4.320 -0.001 0.000 0.208 65 K C 2.023 178.686 176.600 0.105 0.000 1.048 65 K CA 0.897 57.236 56.287 0.088 0.000 0.929 65 K CB -0.016 32.508 32.500 0.042 0.000 0.713 65 K HN 0.054 nan 8.250 nan 0.000 0.439 66 L N 0.143 121.416 121.223 0.084 0.000 2.042 66 L HA -0.190 4.149 4.340 -0.001 0.000 0.210 66 L C 2.441 179.459 176.870 0.245 0.000 1.076 66 L CA 1.082 55.945 54.840 0.037 0.000 0.749 66 L CB -0.558 41.404 42.059 -0.162 0.000 0.893 66 L HN 0.224 nan 8.230 nan 0.000 0.432 67 F N 1.519 121.563 119.950 0.157 0.000 2.102 67 F HA -0.210 4.317 4.527 -0.001 0.000 0.298 67 F C 2.449 178.428 175.800 0.298 0.000 1.105 67 F CA 1.438 59.599 58.000 0.269 0.000 1.239 67 F CB -0.610 38.537 39.000 0.245 0.000 0.991 67 F HN 0.116 nan 8.300 nan 0.000 0.474 68 N N 0.601 119.446 118.700 0.241 0.000 2.069 68 N HA -0.217 4.523 4.740 -0.001 0.000 0.191 68 N C 1.854 177.436 175.510 0.120 0.000 1.031 68 N CA 1.768 54.917 53.050 0.164 0.000 0.852 68 N CB -0.645 37.906 38.487 0.107 0.000 1.018 68 N HN 0.519 nan 8.380 nan 0.000 0.423 69 Q N 0.311 120.182 119.800 0.118 0.000 2.084 69 Q HA -0.109 4.230 4.340 -0.001 0.000 0.202 69 Q C 1.165 177.226 176.000 0.102 0.000 0.978 69 Q CA 1.130 56.987 55.803 0.090 0.000 0.844 69 Q CB -0.030 28.753 28.738 0.074 0.000 0.898 69 Q HN 0.347 nan 8.270 nan 0.000 0.426 70 D N -0.063 120.441 120.400 0.173 0.000 2.144 70 D HA -0.116 4.523 4.640 -0.001 0.000 0.199 70 D C 1.964 178.371 176.300 0.179 0.000 0.984 70 D CA 0.883 54.995 54.000 0.188 0.000 0.834 70 D CB -0.091 40.888 40.800 0.299 0.000 0.955 70 D HN 0.054 nan 8.370 nan 0.000 0.465 71 V N 0.938 120.908 119.914 0.093 0.000 2.358 71 V HA -0.222 3.897 4.120 -0.001 0.000 0.246 71 V C 2.113 178.177 176.094 -0.051 0.000 1.047 71 V CA 1.722 63.971 62.300 -0.085 0.000 1.035 71 V CB -0.451 31.000 31.823 -0.620 0.000 0.658 71 V HN 0.073 nan 8.190 nan 0.000 0.452 72 D N 0.385 120.779 120.400 -0.011 0.000 2.104 72 D HA -0.186 4.454 4.640 -0.001 0.000 0.194 72 D C 2.128 178.426 176.300 -0.003 0.000 0.994 72 D CA 1.724 55.728 54.000 0.008 0.000 0.830 72 D CB -0.180 40.641 40.800 0.036 0.000 0.959 72 D HN 0.371 nan 8.370 nan 0.000 0.452 73 A N 0.296 123.122 122.820 0.009 0.000 1.933 73 A HA 0.035 4.354 4.320 -0.001 0.000 0.218 73 A C 2.332 179.902 177.584 -0.022 0.000 1.175 73 A CA 2.161 54.194 52.037 -0.006 0.000 0.628 73 A CB -1.013 17.988 19.000 0.001 0.000 0.814 73 A HN 0.323 nan 8.150 nan 0.000 0.444 74 A N -0.358 122.461 122.820 -0.003 0.000 1.865 74 A HA -0.051 4.269 4.320 -0.001 0.000 0.217 74 A C 2.238 179.786 177.584 -0.060 0.000 1.191 74 A CA 1.948 53.983 52.037 -0.003 0.000 0.623 74 A CB -1.142 17.910 19.000 0.087 0.000 0.826 74 A HN 0.431 nan 8.150 nan 0.000 0.444 75 V N -0.041 119.827 119.914 -0.076 0.000 2.252 75 V HA -0.327 3.792 4.120 -0.001 0.000 0.249 75 V C 2.666 178.654 176.094 -0.177 0.000 1.056 75 V CA 2.483 64.691 62.300 -0.153 0.000 1.022 75 V CB -0.883 30.878 31.823 -0.102 0.000 0.641 75 V HN 0.532 nan 8.190 nan 0.000 0.445 76 R N -0.025 120.414 120.500 -0.102 0.000 2.081 76 R HA -0.116 4.223 4.340 -0.001 0.000 0.235 76 R C 2.493 178.741 176.300 -0.087 0.000 1.131 76 R CA 1.475 57.525 56.100 -0.083 0.000 0.960 76 R CB -0.881 29.391 30.300 -0.046 0.000 0.856 76 R HN 0.619 nan 8.270 nan 0.000 0.436 77 G N 1.007 109.760 108.800 -0.079 0.000 2.440 77 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.218 77 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.218 77 G C 1.425 176.270 174.900 -0.092 0.000 1.154 77 G CA 0.703 45.760 45.100 -0.072 0.000 0.767 77 G HN 0.185 nan 8.290 nan 0.000 0.552 78 I N 0.409 120.895 120.570 -0.139 0.000 2.179 78 I HA -0.141 4.028 4.170 -0.001 0.000 0.242 78 I C 2.593 178.601 176.117 -0.180 0.000 1.088 78 I CA 0.826 62.018 61.300 -0.180 0.000 1.357 78 I CB -0.155 37.645 38.000 -0.333 0.000 1.051 78 I HN 0.126 nan 8.210 nan 0.000 0.409 79 L N -0.171 120.927 121.223 -0.208 0.000 2.275 79 L HA -0.115 4.224 4.340 -0.001 0.000 0.215 79 L C 2.364 179.190 176.870 -0.073 0.000 1.119 79 L CA 0.981 55.734 54.840 -0.143 0.000 0.790 79 L CB -0.489 41.490 42.059 -0.133 0.000 0.919 79 L HN 0.151 nan 8.230 nan 0.000 0.443 80 R N -0.521 119.939 120.500 -0.067 0.000 2.300 80 R HA 0.071 4.410 4.340 -0.001 0.000 0.199 80 R C 0.612 176.892 176.300 -0.032 0.000 0.920 80 R CA -0.129 55.947 56.100 -0.041 0.000 1.046 80 R CB 0.077 30.354 30.300 -0.038 0.000 0.984 80 R HN 0.231 nan 8.270 nan 0.000 0.493 81 N N 0.612 119.288 118.700 -0.039 0.000 2.434 81 N HA 0.084 4.823 4.740 -0.001 0.000 0.272 81 N C 0.435 175.938 175.510 -0.012 0.000 1.040 81 N CA 0.088 53.123 53.050 -0.025 0.000 0.956 81 N CB 1.761 40.230 38.487 -0.030 0.000 1.108 81 N HN 0.014 nan 8.380 nan 0.000 0.481 82 A N 4.289 127.106 122.820 -0.005 0.000 2.019 82 A HA -0.132 4.187 4.320 -0.001 0.000 0.219 82 A C 1.840 179.429 177.584 0.008 0.000 1.164 82 A CA 1.466 53.505 52.037 0.002 0.000 0.644 82 A CB 0.008 19.009 19.000 0.002 0.000 0.805 82 A HN 0.710 nan 8.150 nan 0.000 0.449 83 K N -0.759 119.646 120.400 0.008 0.000 2.284 83 K HA 0.301 4.620 4.320 -0.001 0.000 0.198 83 K C 1.604 178.218 176.600 0.023 0.000 1.048 83 K CA 0.472 56.768 56.287 0.015 0.000 0.987 83 K CB -0.064 32.444 32.500 0.015 0.000 0.800 83 K HN 0.453 nan 8.250 nan 0.000 0.486 84 L N 0.294 121.527 121.223 0.017 0.000 2.202 84 L HA 0.054 4.393 4.340 -0.001 0.000 0.205 84 L C 2.310 179.218 176.870 0.064 0.000 1.083 84 L CA 0.654 55.513 54.840 0.032 0.000 0.790 84 L CB -0.262 41.799 42.059 0.003 0.000 0.942 84 L HN 0.084 nan 8.230 nan 0.000 0.452 85 K N 0.781 121.203 120.400 0.038 0.000 2.059 85 K HA -0.202 4.117 4.320 -0.001 0.000 0.212 85 K C -0.572 176.098 176.600 0.117 0.000 1.050 85 K CA 1.921 58.245 56.287 0.062 0.000 0.927 85 K CB -0.773 31.741 32.500 0.023 0.000 0.714 85 K HN 0.179 nan 8.250 nan 0.000 0.447 86 P HA -0.105 nan 4.420 nan 0.000 0.217 86 P C 1.465 178.819 177.300 0.090 0.000 1.150 86 P CA 0.940 64.085 63.100 0.073 0.000 0.832 86 P CB 0.006 31.733 31.700 0.044 0.000 0.787 87 V N -0.959 119.016 119.914 0.101 0.000 2.261 87 V HA -0.275 3.844 4.120 -0.001 0.000 0.246 87 V C 2.433 178.622 176.094 0.157 0.000 1.047 87 V CA 1.809 64.176 62.300 0.110 0.000 1.015 87 V CB -1.625 30.255 31.823 0.095 0.000 0.642 87 V HN -0.014 nan 8.190 nan 0.000 0.446 88 Y N 1.487 121.820 120.300 0.055 0.000 2.114 88 Y HA -0.302 4.246 4.550 -0.003 0.000 0.282 88 Y C 2.449 178.381 175.900 0.054 0.000 1.165 88 Y CA 2.231 60.366 58.100 0.059 0.000 1.148 88 Y CB -0.394 38.090 38.460 0.040 0.000 0.972 88 Y HN 0.307 nan 8.280 nan 0.000 0.504 89 D N -0.867 119.653 120.400 0.201 0.000 2.182 89 D HA -0.177 4.463 4.640 -0.001 0.000 0.201 89 D C 2.397 178.719 176.300 0.035 0.000 0.986 89 D CA 1.672 55.735 54.000 0.104 0.000 0.847 89 D CB -0.489 40.377 40.800 0.110 0.000 0.942 89 D HN 0.491 nan 8.370 nan 0.000 0.467 90 S N -0.594 115.136 115.700 0.049 0.000 2.489 90 S HA -0.002 4.467 4.470 -0.001 0.000 0.228 90 S C 1.052 175.685 174.600 0.055 0.000 0.995 90 S CA -0.066 58.162 58.200 0.048 0.000 0.934 90 S CB -0.173 63.061 63.200 0.056 0.000 0.771 90 S HN 0.098 nan 8.310 nan 0.000 0.522 91 L N 2.949 124.181 121.223 0.014 0.000 2.421 91 L HA 0.352 4.691 4.340 -0.001 0.000 0.263 91 L C 0.651 177.482 176.870 -0.064 0.000 1.122 91 L CA -0.878 53.972 54.840 0.017 0.000 0.804 91 L CB 0.469 42.520 42.059 -0.012 0.000 1.150 91 L HN 0.397 nan 8.230 nan 0.000 0.457 92 D N 1.087 121.453 120.400 -0.058 0.000 2.398 92 D HA 0.090 4.729 4.640 -0.001 0.000 0.247 92 D C 0.775 176.978 176.300 -0.162 0.000 1.227 92 D CA -0.103 53.837 54.000 -0.100 0.000 0.980 92 D CB 1.314 42.050 40.800 -0.106 0.000 1.106 92 D HN 0.565 nan 8.370 nan 0.000 0.493 93 A N 0.650 123.389 122.820 -0.135 0.000 1.883 93 A HA -0.135 4.185 4.320 -0.001 0.000 0.217 93 A C 2.418 179.896 177.584 -0.177 0.000 1.186 93 A CA 1.857 53.821 52.037 -0.122 0.000 0.624 93 A CB -1.004 17.975 19.000 -0.035 0.000 0.822 93 A HN 0.449 nan 8.150 nan 0.000 0.444 94 V N 0.074 119.812 119.914 -0.293 0.000 2.261 94 V HA -0.294 3.826 4.120 -0.001 0.000 0.246 94 V C 2.614 178.374 176.094 -0.556 0.000 1.047 94 V CA 2.313 64.253 62.300 -0.600 0.000 1.015 94 V CB -0.906 30.411 31.823 -0.842 0.000 0.642 94 V HN 0.540 nan 8.190 nan 0.000 0.446 95 R N -0.227 120.018 120.500 -0.425 0.000 2.096 95 R HA -0.136 4.203 4.340 -0.001 0.000 0.235 95 R C 2.515 178.681 176.300 -0.224 0.000 1.127 95 R CA 1.374 57.272 56.100 -0.337 0.000 0.968 95 R CB -0.390 29.804 30.300 -0.177 0.000 0.861 95 R HN 0.493 nan 8.270 nan 0.000 0.440 96 R N 0.436 120.806 120.500 -0.217 0.000 2.091 96 R HA -0.107 4.233 4.340 -0.001 0.000 0.238 96 R C 2.373 178.638 176.300 -0.058 0.000 1.136 96 R CA 1.422 57.399 56.100 -0.205 0.000 0.959 96 R CB -0.405 29.620 30.300 -0.458 0.000 0.856 96 R HN 0.220 nan 8.270 nan 0.000 0.437 97 A N 1.247 124.000 122.820 -0.113 0.000 1.940 97 A HA -0.151 4.168 4.320 -0.001 0.000 0.219 97 A C 2.375 179.880 177.584 -0.131 0.000 1.176 97 A CA 1.744 53.754 52.037 -0.045 0.000 0.631 97 A CB -0.648 18.415 19.000 0.106 0.000 0.814 97 A HN 0.414 nan 8.150 nan 0.000 0.446 98 A N -0.699 121.912 122.820 -0.349 0.000 1.933 98 A HA -0.041 4.278 4.320 -0.001 0.000 0.218 98 A C 2.134 179.533 177.584 -0.309 0.000 1.175 98 A CA 1.739 53.436 52.037 -0.567 0.000 0.628 98 A CB -0.540 17.599 19.000 -1.434 0.000 0.814 98 A HN 0.653 nan 8.150 nan 0.000 0.444 99 L N -0.270 120.926 121.223 -0.044 0.000 2.109 99 L HA -0.001 4.338 4.340 -0.001 0.000 0.207 99 L C 2.178 179.118 176.870 0.116 0.000 1.086 99 L CA 1.432 56.410 54.840 0.231 0.000 0.760 99 L CB -0.322 41.947 42.059 0.349 0.000 0.910 99 L HN 0.421 nan 8.230 nan 0.000 0.437 100 I N -0.274 120.357 120.570 0.102 0.000 2.226 100 I HA -0.297 3.873 4.170 -0.001 0.000 0.245 100 I C 2.352 178.507 176.117 0.062 0.000 1.100 100 I CA 1.290 62.636 61.300 0.076 0.000 1.374 100 I CB -0.564 37.469 38.000 0.055 0.000 1.057 100 I HN 0.438 nan 8.210 nan 0.000 0.413 101 N N 1.385 120.101 118.700 0.027 0.000 2.084 101 N HA -0.192 4.547 4.740 -0.001 0.000 0.190 101 N C 1.974 177.551 175.510 0.112 0.000 1.030 101 N CA 1.745 54.827 53.050 0.053 0.000 0.849 101 N CB -0.105 38.406 38.487 0.039 0.000 1.012 101 N HN 0.271 nan 8.380 nan 0.000 0.423 102 M N 0.038 119.660 119.600 0.037 0.000 2.108 102 M HA -0.147 4.333 4.480 -0.001 0.000 0.261 102 M C 2.213 178.464 176.300 -0.081 0.000 1.066 102 M CA 1.136 56.370 55.300 -0.110 0.000 1.107 102 M CB -0.163 32.251 32.600 -0.310 0.000 1.356 102 M HN -0.040 nan 8.290 nan 0.000 0.406 103 V N -0.201 119.703 119.914 -0.017 0.000 2.343 103 V HA -0.274 3.845 4.120 -0.001 0.000 0.247 103 V C 2.097 178.229 176.094 0.062 0.000 1.051 103 V CA 1.893 64.189 62.300 -0.008 0.000 1.036 103 V CB -0.778 31.041 31.823 -0.007 0.000 0.654 103 V HN 0.391 nan 8.190 nan 0.000 0.451 104 F N 0.637 120.573 119.950 -0.023 0.000 2.171 104 F HA -0.239 4.287 4.527 -0.002 0.000 0.300 104 F C 2.539 178.360 175.800 0.034 0.000 1.090 104 F CA 2.365 60.374 58.000 0.014 0.000 1.293 104 F CB -0.130 38.897 39.000 0.044 0.000 1.013 104 F HN 0.155 nan 8.300 nan 0.000 0.486 105 Q N 0.000 119.981 119.800 0.301 0.000 2.163 105 Q HA -0.127 4.212 4.340 -0.001 0.000 0.198 105 Q C 1.929 177.983 176.000 0.091 0.000 0.954 105 Q CA 1.635 57.579 55.803 0.235 0.000 0.851 105 Q CB -0.029 28.880 28.738 0.284 0.000 0.928 105 Q HN 0.631 nan 8.270 nan 0.000 0.459 106 M N -2.281 117.328 119.600 0.016 0.000 2.306 106 M HA 0.394 4.873 4.480 -0.001 0.000 0.292 106 M C 0.310 176.585 176.300 -0.042 0.000 1.018 106 M CA 0.514 55.803 55.300 -0.020 0.000 1.007 106 M CB 1.432 33.992 32.600 -0.066 0.000 1.510 106 M HN 0.091 nan 8.290 nan 0.000 0.537 107 G N 2.097 110.863 108.800 -0.057 0.000 2.731 107 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.686 107 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.686 107 G C -0.058 174.806 174.900 -0.059 0.000 1.395 107 G CA 0.142 45.205 45.100 -0.061 0.000 0.870 107 G HN 0.620 nan 8.290 nan 0.000 0.591 108 E N -0.257 119.912 120.200 -0.052 0.000 2.085 108 E HA -0.171 4.178 4.350 -0.001 0.000 0.194 108 E C 2.563 179.145 176.600 -0.031 0.000 0.994 108 E CA 2.130 58.503 56.400 -0.046 0.000 0.801 108 E CB -0.191 29.483 29.700 -0.043 0.000 0.743 108 E HN 0.659 nan 8.360 nan 0.000 0.453 109 T N -0.218 114.323 114.554 -0.021 0.000 2.652 109 T HA -0.138 4.211 4.350 -0.001 0.000 0.267 109 T C 1.742 176.455 174.700 0.022 0.000 1.039 109 T CA 1.303 63.402 62.100 -0.001 0.000 1.153 109 T CB -0.720 68.147 68.868 -0.002 0.000 0.863 109 T HN 0.411 nan 8.240 nan 0.000 0.428 110 G N 1.006 109.818 108.800 0.020 0.000 2.446 110 G HA2 -0.178 3.781 3.960 -0.001 0.000 0.217 110 G HA3 -0.178 3.781 3.960 -0.001 0.000 0.217 110 G C 1.719 176.664 174.900 0.076 0.000 1.168 110 G CA 0.953 46.093 45.100 0.066 0.000 0.771 110 G HN 0.440 nan 8.290 nan 0.000 0.551 111 V N 1.594 121.456 119.914 -0.087 0.000 2.358 111 V HA -0.095 4.024 4.120 -0.001 0.000 0.246 111 V C 3.325 179.408 176.094 -0.018 0.000 1.047 111 V CA 1.850 64.011 62.300 -0.231 0.000 1.035 111 V CB -0.877 30.784 31.823 -0.271 0.000 0.658 111 V HN 0.467 nan 8.190 nan 0.000 0.452 112 A N 0.644 123.470 122.820 0.011 0.000 2.024 112 A HA -0.129 4.190 4.320 -0.001 0.000 0.220 112 A C 2.269 179.909 177.584 0.093 0.000 1.164 112 A CA 1.805 53.866 52.037 0.040 0.000 0.643 112 A CB -0.978 18.033 19.000 0.017 0.000 0.806 112 A HN 0.573 nan 8.150 nan 0.000 0.451 113 G N -2.068 106.822 108.800 0.150 0.000 2.744 113 G HA2 0.094 4.053 3.960 -0.001 0.000 0.211 113 G HA3 0.094 4.053 3.960 -0.001 0.000 0.211 113 G C 0.387 175.397 174.900 0.183 0.000 1.143 113 G CA -0.014 45.174 45.100 0.147 0.000 0.788 113 G HN 0.363 nan 8.290 nan 0.000 0.534 114 F N 2.390 122.318 119.950 -0.036 0.000 2.783 114 F HA 0.211 4.736 4.527 -0.003 0.000 0.338 114 F C 2.053 177.831 175.800 -0.038 0.000 1.178 114 F CA -0.606 57.372 58.000 -0.038 0.000 1.343 114 F CB -0.833 38.128 39.000 -0.065 0.000 1.496 114 F HN -0.063 nan 8.300 nan 0.000 0.583 115 T N -0.260 114.344 114.554 0.083 0.000 2.594 115 T HA -0.308 4.041 4.350 -0.001 0.000 0.266 115 T C 2.021 176.734 174.700 0.021 0.000 1.070 115 T CA 2.101 64.224 62.100 0.039 0.000 1.166 115 T CB -0.121 68.753 68.868 0.011 0.000 0.862 115 T HN 0.360 nan 8.240 nan 0.000 0.436 116 N N 1.072 119.773 118.700 0.001 0.000 2.120 116 N HA -0.046 4.693 4.740 -0.001 0.000 0.188 116 N C 2.210 177.718 175.510 -0.003 0.000 1.024 116 N CA 1.312 54.355 53.050 -0.011 0.000 0.852 116 N CB -0.647 37.824 38.487 -0.027 0.000 1.003 116 N HN 0.341 nan 8.380 nan 0.000 0.424 117 S N 1.553 117.270 115.700 0.028 0.000 2.368 117 S HA 0.032 4.501 4.470 -0.001 0.000 0.225 117 S C 2.201 176.787 174.600 -0.024 0.000 1.030 117 S CA 0.559 58.773 58.200 0.024 0.000 0.999 117 S CB -0.335 62.932 63.200 0.113 0.000 0.844 117 S HN 0.233 nan 8.310 nan 0.000 0.459 118 L N 1.140 122.366 121.223 0.004 0.000 2.042 118 L HA -0.138 4.201 4.340 -0.001 0.000 0.210 118 L C 2.799 179.653 176.870 -0.027 0.000 1.076 118 L CA 1.438 56.267 54.840 -0.018 0.000 0.749 118 L CB -0.467 41.601 42.059 0.015 0.000 0.893 118 L HN 0.282 nan 8.230 nan 0.000 0.432 119 R N 0.284 120.769 120.500 -0.024 0.000 2.092 119 R HA -0.137 4.202 4.340 -0.001 0.000 0.231 119 R C 2.292 178.552 176.300 -0.067 0.000 1.119 119 R CA 1.283 57.361 56.100 -0.037 0.000 0.970 119 R CB -0.092 30.190 30.300 -0.030 0.000 0.864 119 R HN 0.294 nan 8.270 nan 0.000 0.440 120 M N 0.393 119.950 119.600 -0.071 0.000 2.132 120 M HA -0.127 4.353 4.480 -0.001 0.000 0.263 120 M C 2.202 178.409 176.300 -0.155 0.000 1.065 120 M CA 1.448 56.684 55.300 -0.107 0.000 1.122 120 M CB -0.171 32.381 32.600 -0.080 0.000 1.365 120 M HN 0.150 nan 8.290 nan 0.000 0.411 121 L N -0.161 121.000 121.223 -0.103 0.000 2.017 121 L HA -0.252 4.087 4.340 -0.001 0.000 0.208 121 L C 2.699 179.520 176.870 -0.082 0.000 1.073 121 L CA 1.551 56.366 54.840 -0.042 0.000 0.745 121 L CB -0.713 41.317 42.059 -0.048 0.000 0.894 121 L HN 0.402 nan 8.230 nan 0.000 0.432 122 Q N -0.026 119.738 119.800 -0.061 0.000 2.181 122 Q HA -0.254 4.085 4.340 -0.001 0.000 0.205 122 Q C 2.013 177.941 176.000 -0.119 0.000 0.980 122 Q CA 1.537 57.311 55.803 -0.048 0.000 0.862 122 Q CB 0.077 28.802 28.738 -0.022 0.000 0.905 122 Q HN 0.547 nan 8.270 nan 0.000 0.429 123 Q N -0.227 119.465 119.800 -0.179 0.000 2.444 123 Q HA 0.009 4.349 4.340 -0.001 0.000 0.206 123 Q C -0.341 175.426 176.000 -0.388 0.000 0.948 123 Q CA 0.320 55.992 55.803 -0.218 0.000 0.946 123 Q CB 0.427 29.057 28.738 -0.179 0.000 1.027 123 Q HN 0.218 nan 8.270 nan 0.000 0.513 124 K N 0.228 120.221 120.400 -0.678 0.000 3.192 124 K HA -0.188 4.132 4.320 -0.001 0.000 0.278 124 K C -0.660 175.131 176.600 -1.349 0.000 1.164 124 K CA 0.505 55.937 56.287 -1.426 0.000 0.816 124 K CB -1.337 30.663 32.500 -0.833 0.000 1.256 124 K HN 0.244 nan 8.250 nan 0.000 0.497 125 R N 0.420 120.430 120.500 -0.817 0.000 3.171 125 R HA 0.110 4.449 4.340 -0.001 0.000 0.241 125 R C 0.754 176.895 176.300 -0.266 0.000 1.421 125 R CA -0.352 55.474 56.100 -0.457 0.000 1.444 125 R CB -0.154 29.996 30.300 -0.249 0.000 1.247 125 R HN 0.265 nan 8.270 nan 0.000 0.636 126 W N 0.893 122.192 121.300 -0.001 0.000 2.333 126 W HA -0.197 4.463 4.660 -0.000 0.000 0.316 126 W C 1.239 177.769 176.519 0.018 0.000 1.215 126 W CA 0.506 57.860 57.345 0.014 0.000 1.278 126 W CB -0.116 29.364 29.460 0.032 0.000 1.154 126 W HN 0.379 nan 8.180 nan 0.000 0.486 127 D N 0.309 120.838 120.400 0.216 0.000 2.117 127 D HA -0.164 4.475 4.640 -0.001 0.000 0.197 127 D C 1.849 178.196 176.300 0.078 0.000 0.987 127 D CA 1.724 55.801 54.000 0.129 0.000 0.829 127 D CB -0.566 40.287 40.800 0.088 0.000 0.961 127 D HN 0.329 nan 8.370 nan 0.000 0.460 128 E N 0.670 120.894 120.200 0.040 0.000 2.072 128 E HA -0.082 4.267 4.350 -0.001 0.000 0.191 128 E C 2.130 178.742 176.600 0.020 0.000 0.985 128 E CA 0.974 57.381 56.400 0.011 0.000 0.801 128 E CB -0.132 29.554 29.700 -0.023 0.000 0.750 128 E HN 0.212 nan 8.360 nan 0.000 0.452 129 A N 1.824 124.664 122.820 0.034 0.000 1.908 129 A HA -0.137 4.182 4.320 -0.001 0.000 0.218 129 A C 2.451 180.079 177.584 0.073 0.000 1.181 129 A CA 1.746 53.804 52.037 0.035 0.000 0.627 129 A CB -0.709 18.315 19.000 0.041 0.000 0.818 129 A HN 0.295 nan 8.150 nan 0.000 0.445 130 A N -0.643 122.245 122.820 0.114 0.000 1.902 130 A HA 0.004 4.324 4.320 -0.001 0.000 0.217 130 A C 2.246 179.865 177.584 0.059 0.000 1.181 130 A CA 1.782 53.896 52.037 0.128 0.000 0.623 130 A CB -0.910 18.175 19.000 0.142 0.000 0.818 130 A HN 0.376 nan 8.150 nan 0.000 0.443 131 V N 1.145 121.077 119.914 0.029 0.000 2.261 131 V HA -0.273 3.846 4.120 -0.001 0.000 0.246 131 V C 2.543 178.621 176.094 -0.027 0.000 1.047 131 V CA 2.186 64.476 62.300 -0.016 0.000 1.015 131 V CB -0.904 30.913 31.823 -0.011 0.000 0.642 131 V HN 0.765 nan 8.190 nan 0.000 0.446 132 N N 0.137 118.838 118.700 0.002 0.000 2.166 132 N HA -0.140 4.600 4.740 -0.001 0.000 0.186 132 N C 1.884 177.423 175.510 0.048 0.000 1.019 132 N CA 1.403 54.455 53.050 0.004 0.000 0.856 132 N CB -0.087 38.403 38.487 0.005 0.000 0.993 132 N HN 0.438 nan 8.380 nan 0.000 0.426 133 L N 0.747 122.043 121.223 0.120 0.000 2.131 133 L HA -0.096 4.244 4.340 -0.001 0.000 0.210 133 L C 2.479 179.512 176.870 0.272 0.000 1.092 133 L CA 1.055 56.081 54.840 0.309 0.000 0.759 133 L CB -0.326 41.978 42.059 0.410 0.000 0.903 133 L HN 0.174 nan 8.230 nan 0.000 0.435 134 A N -0.536 122.259 122.820 -0.042 0.000 2.119 134 A HA -0.102 4.217 4.320 -0.001 0.000 0.217 134 A C 1.306 178.713 177.584 -0.297 0.000 1.153 134 A CA 0.748 52.481 52.037 -0.506 0.000 0.692 134 A CB -0.223 18.256 19.000 -0.868 0.000 0.799 134 A HN 0.255 nan 8.150 nan 0.000 0.458 135 K N 1.834 122.180 120.400 -0.090 0.000 2.307 135 K HA 0.244 4.563 4.320 -0.001 0.000 0.240 135 K C -0.675 175.936 176.600 0.018 0.000 1.214 135 K CA 0.195 56.463 56.287 -0.031 0.000 1.149 135 K CB -0.132 32.341 32.500 -0.044 0.000 1.668 135 K HN 0.503 nan 8.250 nan 0.000 0.314 136 S N -1.038 114.736 115.700 0.122 0.000 2.550 136 S HA 0.286 4.755 4.470 -0.001 0.000 0.270 136 S C 0.552 175.303 174.600 0.252 0.000 1.145 136 S CA -1.167 57.132 58.200 0.165 0.000 0.852 136 S CB 2.087 65.489 63.200 0.336 0.000 1.119 136 S HN 0.485 nan 8.310 nan 0.000 0.465 137 R N -0.079 120.549 120.500 0.213 0.000 2.091 137 R HA -0.142 4.197 4.340 -0.001 0.000 0.238 137 R C 1.875 178.357 176.300 0.302 0.000 1.136 137 R CA 2.169 58.395 56.100 0.210 0.000 0.959 137 R CB -0.497 29.908 30.300 0.175 0.000 0.856 137 R HN 0.802 nan 8.270 nan 0.000 0.437 138 W N 0.657 122.089 121.300 0.219 0.000 2.302 138 W HA -0.335 4.325 4.660 0.000 0.000 0.320 138 W C 1.928 178.581 176.519 0.224 0.000 1.241 138 W CA 2.138 59.629 57.345 0.244 0.000 1.264 138 W CB -1.000 28.680 29.460 0.367 0.000 1.154 138 W HN 0.242 nan 8.180 nan 0.000 0.483 139 Y N 1.380 121.704 120.300 0.039 0.000 2.242 139 Y HA -0.175 4.375 4.550 -0.001 0.000 0.291 139 Y C 2.167 177.986 175.900 -0.134 0.000 1.137 139 Y CA 2.629 60.572 58.100 -0.261 0.000 1.181 139 Y CB -0.936 37.472 38.460 -0.087 0.000 0.989 139 Y HN 0.017 nan 8.280 nan 0.000 0.527 140 N N -0.513 118.244 118.700 0.095 0.000 2.244 140 N HA -0.171 4.568 4.740 -0.001 0.000 0.183 140 N C 1.646 177.108 175.510 -0.080 0.000 1.016 140 N CA 1.392 54.441 53.050 -0.001 0.000 0.866 140 N CB -0.046 38.498 38.487 0.095 0.000 0.980 140 N HN 0.373 nan 8.380 nan 0.000 0.430 141 Q N -0.543 119.234 119.800 -0.039 0.000 2.123 141 Q HA 0.050 4.389 4.340 -0.001 0.000 0.196 141 Q C 0.509 176.454 176.000 -0.091 0.000 0.958 141 Q CA 1.104 56.887 55.803 -0.034 0.000 0.841 141 Q CB -0.041 28.722 28.738 0.041 0.000 0.915 141 Q HN 0.428 nan 8.270 nan 0.000 0.455 142 T N -1.622 112.830 114.554 -0.169 0.000 3.504 142 T HA 0.282 4.631 4.350 -0.001 0.000 0.286 142 T C -2.278 172.195 174.700 -0.377 0.000 1.530 142 T CA -1.543 60.437 62.100 -0.199 0.000 1.652 142 T CB 1.263 70.073 68.868 -0.097 0.000 0.895 142 T HN -0.100 nan 8.240 nan 0.000 0.674 143 P HA -0.112 nan 4.420 nan 0.000 0.216 143 P C 1.201 178.235 177.300 -0.443 0.000 1.150 143 P CA 1.135 63.844 63.100 -0.653 0.000 0.837 143 P CB 0.214 31.546 31.700 -0.613 0.000 0.786 144 N N -0.056 118.481 118.700 -0.273 0.000 2.142 144 N HA -0.134 4.605 4.740 -0.001 0.000 0.186 144 N C 2.031 177.439 175.510 -0.170 0.000 1.023 144 N CA 1.005 53.942 53.050 -0.189 0.000 0.852 144 N CB -0.760 37.648 38.487 -0.132 0.000 0.998 144 N HN 0.223 nan 8.380 nan 0.000 0.424 145 R N 0.999 121.410 120.500 -0.150 0.000 2.075 145 R HA 0.027 4.367 4.340 -0.001 0.000 0.232 145 R C 2.076 178.314 176.300 -0.103 0.000 1.126 145 R CA 1.325 57.383 56.100 -0.071 0.000 0.963 145 R CB -0.242 30.068 30.300 0.017 0.000 0.858 145 R HN 0.137 nan 8.270 nan 0.000 0.435 146 A N 1.430 124.029 122.820 -0.369 0.000 1.883 146 A HA -0.217 4.103 4.320 -0.001 0.000 0.217 146 A C 2.048 179.516 177.584 -0.194 0.000 1.186 146 A CA 1.890 53.509 52.037 -0.696 0.000 0.624 146 A CB -0.480 17.749 19.000 -1.284 0.000 0.822 146 A HN 0.400 nan 8.150 nan 0.000 0.444 147 K N -0.783 119.551 120.400 -0.110 0.000 2.063 147 K HA -0.156 4.163 4.320 -0.001 0.000 0.208 147 K C 2.363 178.970 176.600 0.012 0.000 1.048 147 K CA 1.613 57.915 56.287 0.025 0.000 0.928 147 K CB -0.199 32.296 32.500 -0.009 0.000 0.713 147 K HN 0.412 nan 8.250 nan 0.000 0.442 148 R N 0.281 120.745 120.500 -0.060 0.000 2.073 148 R HA -0.105 4.234 4.340 -0.001 0.000 0.234 148 R C 2.310 178.656 176.300 0.076 0.000 1.134 148 R CA 1.349 57.374 56.100 -0.124 0.000 0.952 148 R CB -0.430 29.628 30.300 -0.402 0.000 0.850 148 R HN 0.031 nan 8.270 nan 0.000 0.433 149 V N 1.369 121.400 119.914 0.195 0.000 2.358 149 V HA -0.223 3.896 4.120 -0.001 0.000 0.246 149 V C 2.269 178.512 176.094 0.249 0.000 1.047 149 V CA 1.640 64.097 62.300 0.262 0.000 1.035 149 V CB -0.358 31.744 31.823 0.465 0.000 0.658 149 V HN 0.274 nan 8.190 nan 0.000 0.452 150 I N -0.045 120.736 120.570 0.351 0.000 2.286 150 I HA -0.234 3.935 4.170 -0.001 0.000 0.248 150 I C 2.503 178.767 176.117 0.245 0.000 1.115 150 I CA 1.776 63.311 61.300 0.393 0.000 1.392 150 I CB -0.521 37.670 38.000 0.318 0.000 1.065 150 I HN 0.310 nan 8.210 nan 0.000 0.418 151 T N -0.172 114.466 114.554 0.140 0.000 2.821 151 T HA -0.141 4.208 4.350 -0.001 0.000 0.267 151 T C 1.878 176.595 174.700 0.027 0.000 1.046 151 T CA 1.825 63.969 62.100 0.075 0.000 1.139 151 T CB -0.258 68.631 68.868 0.035 0.000 0.871 151 T HN 0.366 nan 8.240 nan 0.000 0.454 152 T N 1.652 116.208 114.554 0.005 0.000 2.788 152 T HA -0.038 4.311 4.350 -0.001 0.000 0.268 152 T C 1.512 176.081 174.700 -0.217 0.000 1.044 152 T CA 0.980 62.993 62.100 -0.145 0.000 1.139 152 T CB -0.418 68.338 68.868 -0.185 0.000 0.867 152 T HN 0.265 nan 8.240 nan 0.000 0.454 153 F N 1.194 121.092 119.950 -0.086 0.000 2.146 153 F HA 0.124 4.651 4.527 -0.001 0.000 0.298 153 F C 2.572 178.244 175.800 -0.213 0.000 1.096 153 F CA 0.580 58.501 58.000 -0.132 0.000 1.275 153 F CB -0.399 38.630 39.000 0.048 0.000 1.008 153 F HN -0.032 nan 8.300 nan 0.000 0.480 154 R N -0.164 120.407 120.500 0.119 0.000 2.066 154 R HA -0.146 4.193 4.340 -0.001 0.000 0.232 154 R C 2.271 178.511 176.300 -0.100 0.000 1.131 154 R CA 2.086 58.237 56.100 0.084 0.000 0.955 154 R CB -0.420 29.948 30.300 0.114 0.000 0.851 154 R HN 0.422 nan 8.270 nan 0.000 0.432 155 T N -4.273 110.196 114.554 -0.141 0.000 3.031 155 T HA 0.143 4.492 4.350 -0.001 0.000 0.254 155 T C 1.358 175.882 174.700 -0.292 0.000 1.060 155 T CA 0.752 62.748 62.100 -0.174 0.000 1.135 155 T CB 0.407 69.218 68.868 -0.095 0.000 0.896 155 T HN 0.401 nan 8.240 nan 0.000 0.472 156 G N 1.640 110.207 108.800 -0.388 0.000 2.153 156 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.252 156 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.252 156 G C 0.260 174.923 174.900 -0.394 0.000 0.994 156 G CA 0.893 45.727 45.100 -0.443 0.000 0.698 156 G HN 1.291 nan 8.290 nan 0.000 0.521 157 T N -4.553 109.796 114.554 -0.343 0.000 2.888 157 T HA 0.589 4.939 4.350 -0.001 0.000 0.288 157 T C 0.287 174.809 174.700 -0.297 0.000 1.063 157 T CA -0.514 61.410 62.100 -0.294 0.000 1.010 157 T CB 1.325 70.133 68.868 -0.099 0.000 1.214 157 T HN 0.328 nan 8.240 nan 0.000 0.533 158 W N 0.471 121.773 121.300 0.004 0.000 3.305 158 W HA 0.258 4.918 4.660 -0.001 0.000 0.392 158 W C 0.807 177.388 176.519 0.103 0.000 1.121 158 W CA -0.618 56.765 57.345 0.064 0.000 1.909 158 W CB 0.055 29.533 29.460 0.029 0.000 1.065 158 W HN 0.726 nan 8.180 nan 0.000 0.714 159 D N 0.946 121.475 120.400 0.215 0.000 2.133 159 D HA -0.227 4.413 4.640 -0.001 0.000 0.195 159 D C 2.218 178.589 176.300 0.119 0.000 0.997 159 D CA 1.767 55.853 54.000 0.144 0.000 0.840 159 D CB -0.603 40.237 40.800 0.068 0.000 0.947 159 D HN 0.213 nan 8.370 nan 0.000 0.452 160 A N -0.478 122.400 122.820 0.096 0.000 2.172 160 A HA -0.138 4.181 4.320 -0.001 0.000 0.216 160 A C 1.198 178.663 177.584 -0.199 0.000 1.154 160 A CA 0.770 52.760 52.037 -0.078 0.000 0.701 160 A CB -0.568 18.334 19.000 -0.163 0.000 0.789 160 A HN 0.279 nan 8.150 nan 0.000 0.465 161 Y N -0.322 120.046 120.300 0.112 0.000 2.467 161 Y HA 0.259 4.808 4.550 -0.001 0.000 0.250 161 Y C 0.793 176.724 175.900 0.052 0.000 1.155 161 Y CA -0.073 58.081 58.100 0.090 0.000 1.249 161 Y CB 0.296 38.831 38.460 0.125 0.000 1.146 161 Y HN 0.157 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.495 120.400 0.158 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.345 56.287 0.097 0.000 0.838 162 K CB 0.000 32.557 32.500 0.095 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543