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 1xiq_1_E DATA FIRST_RESID 1 DATA SEQUENCE MEKSFIMIKP DGVQRGLVGT IIKRFEKKGY KLIAIKMLNP TEEILKEHYK DATA SEQUENCE ELSDQPFFKN LVAYISKGPV VAMVWEGVDM VKQGRKLIGE TNPLTSNTGT DATA SEQUENCE IRGDFCLEVS KNVIHGSDSV ASANKEINIW FKAEELTQWK HHMKEWICS 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 0.000 176.319 176.300 0.031 0.000 1.140 1 M CA 0.000 55.311 55.300 0.019 0.000 0.988 1 M CB 0.000 32.619 32.600 0.032 0.000 1.302 2 E N 2.015 122.246 120.200 0.051 0.000 2.366 2 E HA 0.146 4.494 4.350 -0.003 0.000 0.266 2 E C -1.412 175.218 176.600 0.051 0.000 1.015 2 E CA 0.478 56.910 56.400 0.053 0.000 0.906 2 E CB 0.770 30.509 29.700 0.065 0.000 0.979 2 E HN 0.265 nan 8.360 nan 0.000 0.443 3 K N 1.833 122.261 120.400 0.046 0.000 2.203 3 K HA 0.404 4.723 4.320 -0.003 0.000 0.251 3 K C -1.045 175.599 176.600 0.073 0.000 0.944 3 K CA -0.524 55.792 56.287 0.049 0.000 0.829 3 K CB 2.202 34.723 32.500 0.035 0.000 1.125 3 K HN 0.273 nan 8.250 nan 0.000 0.430 4 S N 1.519 117.273 115.700 0.089 0.000 2.570 4 S HA 0.575 5.043 4.470 -0.003 0.000 0.286 4 S C -1.735 172.990 174.600 0.208 0.000 1.099 4 S CA -0.748 57.532 58.200 0.134 0.000 0.913 4 S CB 0.438 63.684 63.200 0.077 0.000 1.085 4 S HN 0.439 nan 8.310 nan 0.000 0.480 5 F N 4.228 124.247 119.950 0.115 0.000 2.385 5 F HA 0.714 5.240 4.527 -0.002 0.000 0.360 5 F C -1.115 174.764 175.800 0.131 0.000 1.122 5 F CA -0.651 57.429 58.000 0.133 0.000 1.090 5 F CB 0.423 39.539 39.000 0.192 0.000 1.150 5 F HN 0.405 nan 8.300 nan 0.000 0.472 6 I N 7.545 127.765 120.570 -0.583 0.000 2.406 6 I HA 0.411 4.580 4.170 -0.003 0.000 0.290 6 I C -0.647 174.973 176.117 -0.828 0.000 0.999 6 I CA -0.379 60.601 61.300 -0.533 0.000 1.124 6 I CB 1.857 39.609 38.000 -0.413 0.000 1.289 6 I HN 0.685 nan 8.210 nan 0.000 0.441 7 M N 7.263 126.486 119.600 -0.627 0.000 2.142 7 M HA 0.543 5.021 4.480 -0.003 0.000 0.299 7 M C -1.306 174.851 176.300 -0.239 0.000 0.960 7 M CA -0.507 54.453 55.300 -0.567 0.000 0.920 7 M CB 1.174 33.395 32.600 -0.632 0.000 1.541 7 M HN 0.353 nan 8.290 nan 0.000 0.429 8 I N 4.987 125.437 120.570 -0.200 0.000 2.494 8 I HA 0.070 4.238 4.170 -0.003 0.000 0.289 8 I C 0.338 176.404 176.117 -0.085 0.000 1.106 8 I CA -0.074 61.163 61.300 -0.104 0.000 1.369 8 I CB 0.136 38.080 38.000 -0.093 0.000 1.410 8 I HN 0.732 nan 8.210 nan 0.000 0.523 9 K N 8.180 128.569 120.400 -0.019 0.000 2.230 9 K HA 0.075 4.393 4.320 -0.003 0.000 0.253 9 K C -1.397 175.190 176.600 -0.023 0.000 1.008 9 K CA -0.768 55.523 56.287 0.006 0.000 0.910 9 K CB 0.246 32.818 32.500 0.120 0.000 0.994 9 K HN 0.235 nan 8.250 nan 0.000 0.495 10 P HA -0.258 nan 4.420 nan 0.000 0.216 10 P C 0.417 177.717 177.300 0.000 0.000 1.154 10 P CA 1.606 64.651 63.100 -0.092 0.000 0.865 10 P CB 0.044 31.591 31.700 -0.255 0.000 0.789 11 D N -1.216 119.237 120.400 0.088 0.000 2.219 11 D HA -0.094 4.544 4.640 -0.003 0.000 0.205 11 D C 2.152 178.475 176.300 0.037 0.000 0.970 11 D CA 1.574 55.631 54.000 0.096 0.000 0.851 11 D CB -1.432 39.460 40.800 0.154 0.000 0.943 11 D HN 0.157 nan 8.370 nan 0.000 0.488 12 G N 1.036 109.849 108.800 0.020 0.000 2.421 12 G HA2 -0.203 3.755 3.960 -0.003 0.000 0.216 12 G HA3 -0.203 3.755 3.960 -0.003 0.000 0.216 12 G C 1.888 176.759 174.900 -0.047 0.000 1.171 12 G CA 1.163 46.248 45.100 -0.025 0.000 0.775 12 G HN 0.307 nan 8.290 nan 0.000 0.543 13 V N 0.364 120.254 119.914 -0.039 0.000 2.453 13 V HA -0.131 3.987 4.120 -0.003 0.000 0.247 13 V C 2.952 179.025 176.094 -0.035 0.000 1.048 13 V CA 1.593 63.866 62.300 -0.044 0.000 1.049 13 V CB -0.208 31.586 31.823 -0.048 0.000 0.672 13 V HN 0.291 nan 8.190 nan 0.000 0.457 14 Q N 0.162 119.949 119.800 -0.021 0.000 2.119 14 Q HA -0.109 4.230 4.340 -0.003 0.000 0.201 14 Q C 2.234 178.225 176.000 -0.015 0.000 0.972 14 Q CA 1.296 57.093 55.803 -0.010 0.000 0.847 14 Q CB -0.264 28.481 28.738 0.010 0.000 0.903 14 Q HN 0.575 nan 8.270 nan 0.000 0.433 15 R N -0.382 120.104 120.500 -0.024 0.000 2.310 15 R HA 0.119 4.457 4.340 -0.003 0.000 0.202 15 R C 0.590 176.850 176.300 -0.067 0.000 0.933 15 R CA 0.467 56.546 56.100 -0.036 0.000 1.054 15 R CB 0.187 30.465 30.300 -0.037 0.000 0.985 15 R HN 0.295 nan 8.270 nan 0.000 0.489 16 G N 1.628 110.389 108.800 -0.065 0.000 2.333 16 G HA2 -0.236 3.722 3.960 -0.003 0.000 0.296 16 G HA3 -0.236 3.722 3.960 -0.003 0.000 0.296 16 G C 0.244 175.072 174.900 -0.120 0.000 1.059 16 G CA -0.070 44.986 45.100 -0.072 0.000 1.050 16 G HN 0.330 nan 8.290 nan 0.000 0.508 17 L N -0.548 120.584 121.223 -0.151 0.000 2.808 17 L HA 0.144 4.483 4.340 -0.003 0.000 0.246 17 L C 2.378 179.166 176.870 -0.136 0.000 1.153 17 L CA -0.205 54.496 54.840 -0.233 0.000 0.956 17 L CB 0.279 42.112 42.059 -0.376 0.000 1.270 17 L HN 0.231 nan 8.230 nan 0.000 0.528 18 V N 0.628 120.492 119.914 -0.082 0.000 2.233 18 V HA -0.216 3.902 4.120 -0.003 0.000 0.247 18 V C 2.653 178.740 176.094 -0.012 0.000 1.050 18 V CA 2.373 64.647 62.300 -0.044 0.000 1.010 18 V CB -1.326 30.474 31.823 -0.037 0.000 0.637 18 V HN 0.550 nan 8.190 nan 0.000 0.444 19 G N -0.375 108.418 108.800 -0.011 0.000 2.514 19 G HA2 -0.302 3.656 3.960 -0.003 0.000 0.217 19 G HA3 -0.302 3.656 3.960 -0.003 0.000 0.217 19 G C 1.687 176.608 174.900 0.034 0.000 1.198 19 G CA 1.816 46.926 45.100 0.017 0.000 0.780 19 G HN 0.451 nan 8.290 nan 0.000 0.565 20 T N 1.144 115.698 114.554 -0.001 0.000 2.665 20 T HA -0.146 4.203 4.350 -0.003 0.000 0.268 20 T C 2.395 177.139 174.700 0.072 0.000 1.035 20 T CA 1.369 63.482 62.100 0.022 0.000 1.151 20 T CB -0.221 68.609 68.868 -0.063 0.000 0.862 20 T HN 0.236 nan 8.240 nan 0.000 0.438 21 I N 0.151 120.750 120.570 0.047 0.000 2.179 21 I HA -0.133 4.036 4.170 -0.003 0.000 0.242 21 I C 2.151 178.391 176.117 0.205 0.000 1.088 21 I CA 1.222 62.599 61.300 0.129 0.000 1.357 21 I CB -0.280 37.762 38.000 0.070 0.000 1.051 21 I HN 0.232 nan 8.210 nan 0.000 0.409 22 I N 0.537 121.208 120.570 0.167 0.000 2.179 22 I HA -0.337 3.831 4.170 -0.003 0.000 0.242 22 I C 2.544 178.820 176.117 0.264 0.000 1.088 22 I CA 1.419 62.884 61.300 0.274 0.000 1.357 22 I CB -0.405 37.760 38.000 0.275 0.000 1.051 22 I HN 0.145 nan 8.210 nan 0.000 0.409 23 K N 1.336 121.847 120.400 0.184 0.000 2.089 23 K HA -0.258 4.060 4.320 -0.003 0.000 0.210 23 K C 2.249 178.926 176.600 0.128 0.000 1.048 23 K CA 1.720 58.097 56.287 0.150 0.000 0.926 23 K CB -0.248 32.316 32.500 0.108 0.000 0.714 23 K HN 0.068 nan 8.250 nan 0.000 0.448 24 R N -1.163 119.408 120.500 0.120 0.000 2.091 24 R HA -0.107 4.231 4.340 -0.003 0.000 0.238 24 R C 1.990 178.246 176.300 -0.073 0.000 1.136 24 R CA 1.905 58.023 56.100 0.031 0.000 0.959 24 R CB -0.278 30.041 30.300 0.032 0.000 0.856 24 R HN 0.238 nan 8.270 nan 0.000 0.437 25 F N 0.618 120.437 119.950 -0.219 0.000 2.234 25 F HA -0.036 4.489 4.527 -0.004 0.000 0.296 25 F C 2.232 177.901 175.800 -0.218 0.000 1.089 25 F CA 1.141 58.861 58.000 -0.466 0.000 1.343 25 F CB -0.097 38.062 39.000 -1.401 0.000 1.040 25 F HN 0.060 nan 8.300 nan 0.000 0.498 26 E N 0.059 120.369 120.200 0.184 0.000 2.051 26 E HA -0.237 4.111 4.350 -0.003 0.000 0.192 26 E C 2.012 178.738 176.600 0.209 0.000 0.991 26 E CA 1.217 57.817 56.400 0.333 0.000 0.799 26 E CB -0.154 29.747 29.700 0.335 0.000 0.748 26 E HN 0.145 nan 8.360 nan 0.000 0.449 27 K N 1.039 121.509 120.400 0.117 0.000 2.209 27 K HA -0.142 4.176 4.320 -0.003 0.000 0.204 27 K C 1.815 178.423 176.600 0.013 0.000 1.048 27 K CA 0.808 57.133 56.287 0.064 0.000 0.940 27 K CB -0.022 32.500 32.500 0.036 0.000 0.729 27 K HN -0.164 nan 8.250 nan 0.000 0.451 28 K N -0.437 119.943 120.400 -0.032 0.000 2.362 28 K HA -0.032 4.287 4.320 -0.003 0.000 0.200 28 K C 0.651 177.142 176.600 -0.182 0.000 1.046 28 K CA 1.113 57.321 56.287 -0.133 0.000 0.952 28 K CB -0.109 32.282 32.500 -0.180 0.000 0.753 28 K HN 0.258 nan 8.250 nan 0.000 0.466 29 G N -1.258 107.527 108.800 -0.025 0.000 2.131 29 G HA2 -0.251 3.707 3.960 -0.003 0.000 0.223 29 G HA3 -0.251 3.707 3.960 -0.003 0.000 0.223 29 G C -0.398 174.560 174.900 0.096 0.000 0.990 29 G CA 0.055 45.175 45.100 0.033 0.000 0.671 29 G HN 0.177 nan 8.290 nan 0.000 0.521 30 Y N 0.022 120.486 120.300 0.274 0.000 2.326 30 Y HA 0.621 5.169 4.550 -0.003 0.000 0.324 30 Y C 0.835 177.070 175.900 0.557 0.000 1.291 30 Y CA -0.909 57.413 58.100 0.370 0.000 1.348 30 Y CB 1.051 39.702 38.460 0.318 0.000 1.294 30 Y HN 0.112 nan 8.280 nan 0.000 0.525 31 K N 2.575 123.408 120.400 0.722 0.000 2.367 31 K HA 0.388 4.706 4.320 -0.003 0.000 0.263 31 K C -1.577 175.157 176.600 0.224 0.000 1.000 31 K CA -0.809 55.693 56.287 0.359 0.000 0.891 31 K CB 0.528 33.021 32.500 -0.013 0.000 1.117 31 K HN 0.545 nan 8.250 nan 0.000 0.443 32 L N 7.194 128.378 121.223 -0.065 0.000 2.418 32 L HA 0.197 4.535 4.340 -0.003 0.000 0.274 32 L C 0.392 177.191 176.870 -0.117 0.000 1.135 32 L CA 0.580 54.971 54.840 -0.747 0.000 0.870 32 L CB 0.469 41.918 42.059 -1.016 0.000 1.154 32 L HN 0.809 nan 8.230 nan 0.000 0.462 33 I N 2.037 122.465 120.570 -0.235 0.000 4.456 33 I HA 0.661 4.829 4.170 -0.003 0.000 0.329 33 I C 0.410 176.413 176.117 -0.190 0.000 1.313 33 I CA 0.017 61.294 61.300 -0.037 0.000 1.205 33 I CB 0.341 38.289 38.000 -0.087 0.000 1.179 33 I HN 0.570 nan 8.210 nan 0.000 0.419 34 A N 1.642 124.233 122.820 -0.381 0.000 2.517 34 A HA 0.832 5.150 4.320 -0.003 0.000 0.297 34 A C -1.435 175.981 177.584 -0.281 0.000 1.050 34 A CA -0.388 51.391 52.037 -0.430 0.000 0.694 34 A CB 1.889 20.274 19.000 -1.025 0.000 1.277 34 A HN 0.323 nan 8.150 nan 0.000 0.400 35 I N 1.729 122.308 120.570 0.015 0.000 2.680 35 I HA 0.682 4.850 4.170 -0.003 0.000 0.291 35 I C -1.323 174.901 176.117 0.177 0.000 1.244 35 I CA -0.411 60.947 61.300 0.096 0.000 1.042 35 I CB 2.016 39.967 38.000 -0.081 0.000 1.277 35 I HN 0.869 nan 8.210 nan 0.000 0.423 36 K N 6.762 127.243 120.400 0.134 0.000 2.546 36 K HA 0.534 4.852 4.320 -0.003 0.000 0.264 36 K C -1.964 174.616 176.600 -0.034 0.000 0.937 36 K CA -0.903 55.401 56.287 0.028 0.000 0.833 36 K CB 2.125 34.614 32.500 -0.018 0.000 1.378 36 K HN 0.613 nan 8.250 nan 0.000 0.432 37 M N 5.165 124.744 119.600 -0.035 0.000 2.268 37 M HA 0.544 5.022 4.480 -0.003 0.000 0.344 37 M C -1.631 174.647 176.300 -0.037 0.000 1.106 37 M CA -0.945 54.328 55.300 -0.044 0.000 1.010 37 M CB 1.068 33.645 32.600 -0.039 0.000 1.649 37 M HN 0.822 nan 8.290 nan 0.000 0.443 38 L N 2.440 123.644 121.223 -0.032 0.000 2.518 38 L HA 0.601 4.939 4.340 -0.003 0.000 0.257 38 L C -1.571 175.296 176.870 -0.005 0.000 0.980 38 L CA -0.995 53.838 54.840 -0.012 0.000 0.837 38 L CB 2.198 44.265 42.059 0.014 0.000 1.410 38 L HN 0.595 nan 8.230 nan 0.000 0.410 39 N N 3.216 121.909 118.700 -0.012 0.000 2.469 39 N HA 0.329 5.067 4.740 -0.003 0.000 0.239 39 N C -2.465 173.041 175.510 -0.006 0.000 1.053 39 N CA -1.098 51.941 53.050 -0.018 0.000 0.937 39 N CB 1.076 39.544 38.487 -0.032 0.000 1.163 39 N HN 0.537 nan 8.380 nan 0.000 0.509 40 P HA 0.053 nan 4.420 nan 0.000 0.271 40 P C -0.079 177.191 177.300 -0.050 0.000 1.216 40 P CA -0.067 63.049 63.100 0.026 0.000 0.771 40 P CB 0.577 32.385 31.700 0.180 0.000 0.864 41 T N 1.421 115.911 114.554 -0.106 0.000 2.932 41 T HA -0.014 4.334 4.350 -0.003 0.000 0.312 41 T C 1.346 175.989 174.700 -0.095 0.000 1.071 41 T CA -0.150 61.891 62.100 -0.099 0.000 1.128 41 T CB 0.505 69.302 68.868 -0.119 0.000 0.984 41 T HN 0.481 nan 8.240 nan 0.000 0.549 42 E N 0.440 120.603 120.200 -0.062 0.000 2.463 42 E HA -0.136 4.212 4.350 -0.003 0.000 0.201 42 E C 1.447 178.021 176.600 -0.043 0.000 1.045 42 E CA 0.645 57.019 56.400 -0.044 0.000 0.872 42 E CB 0.218 29.902 29.700 -0.027 0.000 0.797 42 E HN 0.495 nan 8.360 nan 0.000 0.538 43 E N -0.444 119.711 120.200 -0.074 0.000 2.340 43 E HA 0.017 4.365 4.350 -0.003 0.000 0.198 43 E C 1.965 178.479 176.600 -0.144 0.000 0.961 43 E CA 0.137 56.490 56.400 -0.079 0.000 0.905 43 E CB 0.228 29.886 29.700 -0.071 0.000 0.884 43 E HN 0.367 nan 8.360 nan 0.000 0.491 44 I N 0.791 121.222 120.570 -0.231 0.000 2.353 44 I HA -0.204 3.964 4.170 -0.003 0.000 0.248 44 I C 1.915 177.773 176.117 -0.431 0.000 1.119 44 I CA 0.578 61.625 61.300 -0.423 0.000 1.417 44 I CB -0.004 37.624 38.000 -0.620 0.000 1.078 44 I HN 0.058 nan 8.210 nan 0.000 0.421 45 L N 0.617 121.693 121.223 -0.245 0.000 2.217 45 L HA -0.100 4.239 4.340 -0.003 0.000 0.211 45 L C 2.339 179.247 176.870 0.064 0.000 1.107 45 L CA 1.522 56.325 54.840 -0.062 0.000 0.783 45 L CB -1.113 40.966 42.059 0.033 0.000 0.919 45 L HN 0.159 nan 8.230 nan 0.000 0.442 46 K N -0.278 120.147 120.400 0.041 0.000 2.103 46 K HA -0.180 4.138 4.320 -0.003 0.000 0.207 46 K C 1.829 178.496 176.600 0.111 0.000 1.048 46 K CA 1.201 57.571 56.287 0.138 0.000 0.930 46 K CB 0.250 32.801 32.500 0.085 0.000 0.716 46 K HN 0.363 nan 8.250 nan 0.000 0.444 47 E N -0.948 119.247 120.200 -0.008 0.000 2.140 47 E HA -0.133 4.216 4.350 -0.003 0.000 0.191 47 E C 1.900 178.468 176.600 -0.054 0.000 0.973 47 E CA 0.492 56.865 56.400 -0.045 0.000 0.829 47 E CB -0.034 29.596 29.700 -0.116 0.000 0.781 47 E HN 0.405 nan 8.360 nan 0.000 0.466 48 H N -0.320 118.623 119.070 -0.212 0.000 2.321 48 H HA -0.149 4.405 4.556 -0.003 0.000 0.300 48 H C 0.274 175.492 175.328 -0.183 0.000 1.087 48 H CA 1.526 57.421 56.048 -0.256 0.000 1.319 48 H CB -0.050 29.526 29.762 -0.311 0.000 1.379 48 H HN 0.020 nan 8.280 nan 0.000 0.501 49 Y N 1.121 121.457 120.300 0.060 0.000 2.928 49 Y HA 0.236 4.785 4.550 -0.003 0.000 0.390 49 Y C 1.464 177.467 175.900 0.172 0.000 1.101 49 Y CA -0.502 57.652 58.100 0.090 0.000 1.777 49 Y CB 0.113 38.701 38.460 0.213 0.000 1.720 49 Y HN 0.177 nan 8.280 nan 0.000 0.484 50 K N 0.693 121.194 120.400 0.168 0.000 2.116 50 K HA -0.131 4.187 4.320 -0.003 0.000 0.203 50 K C 2.023 178.674 176.600 0.085 0.000 1.052 50 K CA 1.027 57.377 56.287 0.105 0.000 0.952 50 K CB 0.266 32.788 32.500 0.038 0.000 0.729 50 K HN 0.676 nan 8.250 nan 0.000 0.446 51 E N 0.584 120.842 120.200 0.097 0.000 2.110 51 E HA -0.195 4.153 4.350 -0.003 0.000 0.193 51 E C 1.435 178.101 176.600 0.111 0.000 0.988 51 E CA 1.120 57.574 56.400 0.090 0.000 0.804 51 E CB -0.128 29.630 29.700 0.095 0.000 0.745 51 E HN 0.176 nan 8.360 nan 0.000 0.458 52 L N 1.312 122.652 121.223 0.194 0.000 2.653 52 L HA 0.117 4.455 4.340 -0.003 0.000 0.231 52 L C 2.083 179.066 176.870 0.188 0.000 1.153 52 L CA -0.003 54.955 54.840 0.196 0.000 0.933 52 L CB 0.357 42.542 42.059 0.211 0.000 1.175 52 L HN 0.090 nan 8.230 nan 0.000 0.473 53 S N -0.486 115.230 115.700 0.027 0.000 2.500 53 S HA -0.121 4.347 4.470 -0.003 0.000 0.239 53 S C 1.009 175.398 174.600 -0.351 0.000 0.989 53 S CA 0.863 58.779 58.200 -0.472 0.000 0.951 53 S CB -0.188 62.796 63.200 -0.360 0.000 0.759 53 S HN 0.356 nan 8.310 nan 0.000 0.523 54 D N 1.837 122.170 120.400 -0.112 0.000 3.139 54 D HA 0.231 4.870 4.640 -0.003 0.000 0.268 54 D C -0.292 176.010 176.300 0.003 0.000 1.322 54 D CA 0.143 54.108 54.000 -0.059 0.000 0.940 54 D CB 0.286 41.071 40.800 -0.025 0.000 1.050 54 D HN 0.439 nan 8.370 nan 0.000 0.503 55 Q N 0.642 120.458 119.800 0.026 0.000 2.345 55 Q HA 0.220 4.558 4.340 -0.003 0.000 0.275 55 Q C -1.770 174.310 176.000 0.132 0.000 1.063 55 Q CA -1.525 54.336 55.803 0.097 0.000 0.819 55 Q CB 3.122 31.951 28.738 0.152 0.000 1.356 55 Q HN -0.020 nan 8.270 nan 0.000 0.418 56 P HA -0.113 nan 4.420 nan 0.000 0.215 56 P C 0.252 177.725 177.300 0.288 0.000 1.157 56 P CA 1.097 64.285 63.100 0.146 0.000 0.868 56 P CB 0.151 31.902 31.700 0.085 0.000 0.788 57 F N -0.119 119.877 119.950 0.077 0.000 2.351 57 F HA 0.287 4.812 4.527 -0.003 0.000 0.362 57 F C 0.931 176.805 175.800 0.124 0.000 1.131 57 F CA -1.691 56.354 58.000 0.076 0.000 1.187 57 F CB -0.320 38.695 39.000 0.025 0.000 1.434 57 F HN -0.223 nan 8.300 nan 0.000 0.553 58 F N 2.237 122.193 119.950 0.010 0.000 2.581 58 F HA 0.216 4.741 4.527 -0.003 0.000 0.278 58 F C 1.955 177.687 175.800 -0.114 0.000 1.000 58 F CA 0.408 58.373 58.000 -0.059 0.000 1.230 58 F CB 0.070 39.073 39.000 0.005 0.000 1.008 58 F HN 0.100 nan 8.300 nan 0.000 0.695 59 K N 1.004 121.447 120.400 0.071 0.000 2.360 59 K HA -0.162 4.157 4.320 -0.003 0.000 0.201 59 K C 1.639 178.114 176.600 -0.210 0.000 1.046 59 K CA 1.283 57.560 56.287 -0.016 0.000 0.945 59 K CB -0.376 32.170 32.500 0.076 0.000 0.750 59 K HN 0.465 nan 8.250 nan 0.000 0.464 60 N N 0.470 118.884 118.700 -0.476 0.000 2.402 60 N HA -0.112 4.626 4.740 -0.003 0.000 0.174 60 N C 1.747 177.033 175.510 -0.372 0.000 1.027 60 N CA 0.265 52.986 53.050 -0.548 0.000 0.891 60 N CB -0.021 37.779 38.487 -1.145 0.000 1.016 60 N HN 0.063 nan 8.380 nan 0.000 0.439 61 L N 1.764 122.742 121.223 -0.408 0.000 2.005 61 L HA -0.030 4.308 4.340 -0.003 0.000 0.207 61 L C 2.351 179.135 176.870 -0.142 0.000 1.072 61 L CA 1.102 55.783 54.840 -0.264 0.000 0.744 61 L CB -0.811 41.021 42.059 -0.377 0.000 0.895 61 L HN 0.004 nan 8.230 nan 0.000 0.433 62 V N 0.351 120.088 119.914 -0.296 0.000 2.295 62 V HA -0.227 3.892 4.120 -0.003 0.000 0.246 62 V C 2.925 178.977 176.094 -0.071 0.000 1.049 62 V CA 1.568 63.758 62.300 -0.183 0.000 1.024 62 V CB -1.583 30.078 31.823 -0.271 0.000 0.648 62 V HN 0.497 nan 8.190 nan 0.000 0.447 63 A N -0.508 122.270 122.820 -0.071 0.000 1.940 63 A HA -0.259 4.059 4.320 -0.003 0.000 0.219 63 A C 2.175 179.765 177.584 0.011 0.000 1.176 63 A CA 2.185 54.205 52.037 -0.028 0.000 0.631 63 A CB -0.786 18.198 19.000 -0.027 0.000 0.814 63 A HN 0.683 nan 8.150 nan 0.000 0.446 64 Y N 0.546 120.794 120.300 -0.087 0.000 2.036 64 Y HA -0.215 4.333 4.550 -0.003 0.000 0.273 64 Y C 1.995 177.882 175.900 -0.022 0.000 1.135 64 Y CA 1.920 59.985 58.100 -0.058 0.000 1.106 64 Y CB -0.623 37.791 38.460 -0.077 0.000 0.976 64 Y HN 0.227 nan 8.280 nan 0.000 0.483 65 I N 0.191 120.558 120.570 -0.338 0.000 2.361 65 I HA -0.300 3.868 4.170 -0.003 0.000 0.251 65 I C 2.763 178.759 176.117 -0.201 0.000 1.133 65 I CA 1.658 62.727 61.300 -0.384 0.000 1.413 65 I CB -0.616 37.354 38.000 -0.050 0.000 1.073 65 I HN 0.426 nan 8.210 nan 0.000 0.424 66 S N 0.661 116.297 115.700 -0.108 0.000 2.419 66 S HA -0.223 4.245 4.470 -0.003 0.000 0.233 66 S C 2.042 176.593 174.600 -0.083 0.000 1.016 66 S CA 1.270 59.430 58.200 -0.067 0.000 0.974 66 S CB -0.087 63.085 63.200 -0.046 0.000 0.786 66 S HN 0.382 nan 8.310 nan 0.000 0.492 67 K N 0.679 121.011 120.400 -0.113 0.000 1.992 67 K HA 0.130 4.448 4.320 -0.003 0.000 0.210 67 K C 1.349 177.884 176.600 -0.109 0.000 1.036 67 K CA 0.834 57.068 56.287 -0.090 0.000 0.946 67 K CB -1.034 31.428 32.500 -0.063 0.000 0.742 67 K HN 0.435 nan 8.250 nan 0.000 0.442 68 G N 2.316 111.011 108.800 -0.175 0.000 2.699 68 G HA2 0.074 4.032 3.960 -0.003 0.000 0.246 68 G HA3 0.074 4.032 3.960 -0.003 0.000 0.246 68 G C -2.452 172.371 174.900 -0.128 0.000 1.219 68 G CA -0.863 44.145 45.100 -0.153 0.000 0.866 68 G HN 0.236 nan 8.290 nan 0.000 0.572 69 P HA 0.345 nan 4.420 nan 0.000 0.274 69 P C -0.804 176.441 177.300 -0.091 0.000 1.231 69 P CA -0.308 62.746 63.100 -0.076 0.000 0.790 69 P CB 1.715 33.380 31.700 -0.058 0.000 0.951 70 V N 2.355 122.219 119.914 -0.084 0.000 2.760 70 V HA 0.202 4.320 4.120 -0.003 0.000 0.309 70 V C -0.196 175.827 176.094 -0.119 0.000 1.077 70 V CA -0.743 61.489 62.300 -0.112 0.000 0.910 70 V CB 2.601 34.355 31.823 -0.116 0.000 1.008 70 V HN 0.221 nan 8.190 nan 0.000 0.424 71 V N 4.521 124.350 119.914 -0.141 0.000 2.294 71 V HA 0.655 4.773 4.120 -0.003 0.000 0.272 71 V C 0.542 176.512 176.094 -0.207 0.000 1.027 71 V CA -0.486 61.734 62.300 -0.134 0.000 0.823 71 V CB 1.283 33.050 31.823 -0.093 0.000 1.030 71 V HN 0.963 nan 8.190 nan 0.000 0.457 72 A N 6.928 129.625 122.820 -0.205 0.000 2.327 72 A HA 0.910 5.228 4.320 -0.003 0.000 0.283 72 A C -0.286 177.301 177.584 0.004 0.000 1.127 72 A CA -0.234 51.651 52.037 -0.252 0.000 0.810 72 A CB 0.605 19.460 19.000 -0.241 0.000 1.066 72 A HN 0.802 nan 8.150 nan 0.000 0.492 73 M N 1.535 121.055 119.600 -0.133 0.000 2.531 73 M HA 0.466 4.944 4.480 -0.003 0.000 0.286 73 M C -1.395 174.831 176.300 -0.123 0.000 1.232 73 M CA -0.589 54.658 55.300 -0.089 0.000 0.877 73 M CB 2.655 35.138 32.600 -0.194 0.000 1.726 73 M HN 0.331 nan 8.290 nan 0.000 0.463 74 V N 0.809 120.530 119.914 -0.321 0.000 2.540 74 V HA 0.523 4.642 4.120 -0.003 0.000 0.302 74 V C -1.649 174.238 176.094 -0.345 0.000 1.035 74 V CA -0.529 61.633 62.300 -0.230 0.000 0.873 74 V CB 1.636 33.273 31.823 -0.310 0.000 0.992 74 V HN 0.801 nan 8.190 nan 0.000 0.428 75 W N 1.820 123.030 121.300 -0.150 0.000 2.666 75 W HA 0.674 5.331 4.660 -0.005 0.000 0.334 75 W C 0.071 176.528 176.519 -0.104 0.000 1.051 75 W CA -0.363 56.913 57.345 -0.114 0.000 1.224 75 W CB 1.527 30.896 29.460 -0.151 0.000 1.405 75 W HN 0.492 nan 8.180 nan 0.000 0.513 76 E N 1.253 121.567 120.200 0.190 0.000 2.256 76 E HA 0.722 5.071 4.350 -0.003 0.000 0.267 76 E C -0.157 176.599 176.600 0.260 0.000 0.892 76 E CA -0.644 55.827 56.400 0.119 0.000 0.775 76 E CB 2.015 31.727 29.700 0.020 0.000 1.207 76 E HN 0.686 nan 8.360 nan 0.000 0.420 77 G N 0.754 109.702 108.800 0.247 0.000 2.350 77 G HA2 0.023 3.981 3.960 -0.003 0.000 0.304 77 G HA3 0.023 3.981 3.960 -0.003 0.000 0.304 77 G C -1.340 173.784 174.900 0.374 0.000 1.421 77 G CA -0.547 44.810 45.100 0.428 0.000 0.934 77 G HN 0.476 nan 8.290 nan 0.000 0.632 78 V N 0.708 120.794 119.914 0.287 0.000 2.599 78 V HA 0.397 4.516 4.120 -0.003 0.000 0.300 78 V C 1.189 177.426 176.094 0.238 0.000 1.034 78 V CA 1.899 64.307 62.300 0.181 0.000 1.115 78 V CB 0.890 32.765 31.823 0.086 0.000 0.934 78 V HN 1.574 nan 8.190 nan 0.000 0.485 79 D N 5.045 125.538 120.400 0.154 0.000 2.704 79 D HA -0.224 4.414 4.640 -0.003 0.000 0.232 79 D C 0.849 177.254 176.300 0.175 0.000 1.183 79 D CA 0.903 54.985 54.000 0.136 0.000 0.647 79 D CB -0.349 40.514 40.800 0.105 0.000 1.013 79 D HN 0.502 nan 8.370 nan 0.000 0.415 80 M N -0.063 119.607 119.600 0.117 0.000 2.086 80 M HA -0.094 4.384 4.480 -0.003 0.000 0.261 80 M C 2.097 178.363 176.300 -0.056 0.000 1.067 80 M CA 1.253 56.507 55.300 -0.078 0.000 1.116 80 M CB -0.726 31.811 32.600 -0.106 0.000 1.348 80 M HN 0.262 nan 8.290 nan 0.000 0.407 81 V N -0.113 119.810 119.914 0.015 0.000 2.261 81 V HA -0.292 3.826 4.120 -0.003 0.000 0.246 81 V C 2.415 178.527 176.094 0.029 0.000 1.047 81 V CA 1.916 64.235 62.300 0.031 0.000 1.015 81 V CB -0.850 31.003 31.823 0.051 0.000 0.642 81 V HN 0.461 nan 8.190 nan 0.000 0.446 82 K N -0.568 119.855 120.400 0.039 0.000 2.026 82 K HA -0.201 4.117 4.320 -0.003 0.000 0.208 82 K C 2.343 178.961 176.600 0.029 0.000 1.048 82 K CA 1.371 57.679 56.287 0.035 0.000 0.929 82 K CB -0.093 32.430 32.500 0.039 0.000 0.713 82 K HN 0.377 nan 8.250 nan 0.000 0.439 83 Q N -0.516 119.316 119.800 0.053 0.000 2.167 83 Q HA -0.075 4.263 4.340 -0.003 0.000 0.202 83 Q C 2.097 178.085 176.000 -0.021 0.000 0.970 83 Q CA 1.471 57.309 55.803 0.058 0.000 0.855 83 Q CB -0.284 28.579 28.738 0.209 0.000 0.911 83 Q HN 0.500 nan 8.270 nan 0.000 0.438 84 G N 0.731 109.513 108.800 -0.030 0.000 2.418 84 G HA2 -0.272 3.686 3.960 -0.003 0.000 0.217 84 G HA3 -0.272 3.686 3.960 -0.003 0.000 0.217 84 G C 1.638 176.543 174.900 0.010 0.000 1.158 84 G CA 0.558 45.656 45.100 -0.004 0.000 0.771 84 G HN 0.259 nan 8.290 nan 0.000 0.545 85 R N -0.137 120.368 120.500 0.008 0.000 2.096 85 R HA 0.019 4.358 4.340 -0.003 0.000 0.235 85 R C 2.609 178.904 176.300 -0.008 0.000 1.127 85 R CA 1.088 57.191 56.100 0.005 0.000 0.968 85 R CB -0.108 30.198 30.300 0.009 0.000 0.861 85 R HN 0.118 nan 8.270 nan 0.000 0.440 86 K N 0.708 121.095 120.400 -0.022 0.000 2.026 86 K HA -0.128 4.190 4.320 -0.003 0.000 0.208 86 K C 2.033 178.595 176.600 -0.063 0.000 1.048 86 K CA 1.296 57.563 56.287 -0.034 0.000 0.929 86 K CB -0.229 32.252 32.500 -0.031 0.000 0.713 86 K HN 0.184 nan 8.250 nan 0.000 0.439 87 L N 0.448 121.598 121.223 -0.120 0.000 2.131 87 L HA -0.169 4.169 4.340 -0.003 0.000 0.210 87 L C 2.368 179.187 176.870 -0.085 0.000 1.092 87 L CA 0.918 55.645 54.840 -0.189 0.000 0.759 87 L CB -0.172 41.596 42.059 -0.486 0.000 0.903 87 L HN 0.140 nan 8.230 nan 0.000 0.435 88 I N -1.450 119.107 120.570 -0.021 0.000 2.235 88 I HA 0.029 4.198 4.170 -0.003 0.000 0.241 88 I C 1.242 177.377 176.117 0.031 0.000 1.085 88 I CA 0.843 62.170 61.300 0.044 0.000 1.378 88 I CB -0.152 37.887 38.000 0.065 0.000 1.076 88 I HN 0.384 nan 8.210 nan 0.000 0.415 89 G N 0.477 109.284 108.800 0.012 0.000 2.498 89 G HA2 -0.119 3.839 3.960 -0.003 0.000 0.651 89 G HA3 -0.119 3.839 3.960 -0.003 0.000 0.651 89 G C -0.617 174.295 174.900 0.020 0.000 1.284 89 G CA -0.825 44.281 45.100 0.011 0.000 0.950 89 G HN 0.192 nan 8.290 nan 0.000 0.511 90 E N -0.486 119.725 120.200 0.019 0.000 2.428 90 E HA 0.265 4.613 4.350 -0.003 0.000 0.257 90 E C 1.715 178.337 176.600 0.038 0.000 1.197 90 E CA 0.388 56.804 56.400 0.026 0.000 0.974 90 E CB 0.241 29.953 29.700 0.021 0.000 0.976 90 E HN 0.555 nan 8.360 nan 0.000 0.463 91 T N 0.336 114.915 114.554 0.043 0.000 2.674 91 T HA -0.184 4.165 4.350 -0.003 0.000 0.265 91 T C 0.930 175.661 174.700 0.051 0.000 1.039 91 T CA 1.245 63.378 62.100 0.055 0.000 1.150 91 T CB -0.199 68.704 68.868 0.058 0.000 0.864 91 T HN 0.338 nan 8.240 nan 0.000 0.427 92 N N 2.542 121.266 118.700 0.040 0.000 2.411 92 N HA 0.165 4.903 4.740 -0.003 0.000 0.259 92 N C -2.315 173.212 175.510 0.030 0.000 1.103 92 N CA -2.307 50.763 53.050 0.034 0.000 0.954 92 N CB 1.475 39.978 38.487 0.026 0.000 1.085 92 N HN -0.052 nan 8.380 nan 0.000 0.485 93 P HA -0.026 nan 4.420 nan 0.000 0.230 93 P C 0.817 178.128 177.300 0.017 0.000 1.158 93 P CA 0.848 63.967 63.100 0.030 0.000 0.769 93 P CB 0.265 31.990 31.700 0.042 0.000 0.807 94 L N -1.243 119.990 121.223 0.015 0.000 2.209 94 L HA -0.019 4.319 4.340 -0.003 0.000 0.207 94 L C 2.017 178.889 176.870 0.004 0.000 1.094 94 L CA 1.733 56.578 54.840 0.008 0.000 0.790 94 L CB -1.435 40.629 42.059 0.009 0.000 0.932 94 L HN 0.052 nan 8.230 nan 0.000 0.447 95 T N -4.696 109.862 114.554 0.007 0.000 3.081 95 T HA 0.075 4.424 4.350 -0.003 0.000 0.250 95 T C 0.976 175.678 174.700 0.003 0.000 1.100 95 T CA -0.162 61.941 62.100 0.005 0.000 1.038 95 T CB 0.131 69.004 68.868 0.008 0.000 0.962 95 T HN 0.008 nan 8.240 nan 0.000 0.516 96 S N 3.083 118.785 115.700 0.004 0.000 2.531 96 S HA 0.299 4.767 4.470 -0.003 0.000 0.279 96 S C 0.219 174.812 174.600 -0.011 0.000 1.305 96 S CA -0.872 57.328 58.200 0.001 0.000 1.058 96 S CB -0.122 63.083 63.200 0.008 0.000 0.899 96 S HN 0.675 nan 8.310 nan 0.000 0.493 97 N N 2.068 120.758 118.700 -0.016 0.000 2.482 97 N HA 0.171 4.909 4.740 -0.003 0.000 0.260 97 N C -0.017 175.468 175.510 -0.040 0.000 1.236 97 N CA -0.531 52.503 53.050 -0.026 0.000 0.938 97 N CB -0.253 38.219 38.487 -0.024 0.000 1.128 97 N HN 0.503 nan 8.380 nan 0.000 0.448 98 T N -2.860 111.665 114.554 -0.048 0.000 2.930 98 T HA 0.422 4.771 4.350 -0.003 0.000 0.306 98 T C 1.334 175.990 174.700 -0.072 0.000 1.045 98 T CA -0.020 62.038 62.100 -0.069 0.000 1.134 98 T CB 0.655 69.485 68.868 -0.064 0.000 0.961 98 T HN 1.009 nan 8.240 nan 0.000 0.545 99 G N 1.852 110.594 108.800 -0.097 0.000 2.313 99 G HA2 -0.225 3.733 3.960 -0.003 0.000 0.215 99 G HA3 -0.225 3.733 3.960 -0.003 0.000 0.215 99 G C 0.395 175.244 174.900 -0.085 0.000 1.023 99 G CA 0.160 45.208 45.100 -0.088 0.000 0.626 99 G HN 1.455 nan 8.290 nan 0.000 0.503 100 T N -0.240 114.271 114.554 -0.073 0.000 2.868 100 T HA 0.648 4.996 4.350 -0.003 0.000 0.292 100 T C 1.733 176.416 174.700 -0.029 0.000 1.028 100 T CA 0.130 62.203 62.100 -0.046 0.000 1.059 100 T CB 1.574 70.427 68.868 -0.026 0.000 0.991 100 T HN 0.276 nan 8.240 nan 0.000 0.531 101 I N 0.895 121.498 120.570 0.056 0.000 2.127 101 I HA -0.164 4.004 4.170 -0.003 0.000 0.241 101 I C 3.063 179.298 176.117 0.198 0.000 1.075 101 I CA 1.470 62.895 61.300 0.208 0.000 1.334 101 I CB -0.274 37.868 38.000 0.235 0.000 1.040 101 I HN 0.676 nan 8.210 nan 0.000 0.405 102 R N 0.272 120.842 120.500 0.118 0.000 2.115 102 R HA -0.073 4.265 4.340 -0.003 0.000 0.230 102 R C 2.212 178.538 176.300 0.043 0.000 1.111 102 R CA 1.366 57.525 56.100 0.097 0.000 0.976 102 R CB -0.636 29.708 30.300 0.074 0.000 0.870 102 R HN 0.471 nan 8.270 nan 0.000 0.445 103 G N 0.356 109.151 108.800 -0.008 0.000 2.712 103 G HA2 -0.133 3.825 3.960 -0.003 0.000 0.212 103 G HA3 -0.133 3.825 3.960 -0.003 0.000 0.212 103 G C 0.577 175.405 174.900 -0.120 0.000 1.142 103 G CA 0.238 45.310 45.100 -0.047 0.000 0.789 103 G HN 0.184 nan 8.290 nan 0.000 0.535 104 D N -0.357 119.903 120.400 -0.232 0.000 2.324 104 D HA 0.130 4.768 4.640 -0.003 0.000 0.212 104 D C 1.213 177.180 176.300 -0.556 0.000 0.984 104 D CA 0.328 54.021 54.000 -0.511 0.000 0.885 104 D CB 0.106 40.367 40.800 -0.899 0.000 0.996 104 D HN 0.365 nan 8.370 nan 0.000 0.505 105 F N -0.149 119.811 119.950 0.016 0.000 2.789 105 F HA 0.249 4.774 4.527 -0.004 0.000 0.320 105 F C 0.642 176.456 175.800 0.023 0.000 1.079 105 F CA -0.516 57.496 58.000 0.020 0.000 1.205 105 F CB 0.331 39.346 39.000 0.025 0.000 1.046 105 F HN -0.150 nan 8.300 nan 0.000 0.586 106 C N 0.473 119.873 119.300 0.166 0.000 2.486 106 C HA 0.610 5.068 4.460 -0.003 0.000 0.348 106 C C 1.120 176.150 174.990 0.067 0.000 1.203 106 C CA -0.428 58.659 59.018 0.115 0.000 1.911 106 C CB 1.823 29.629 27.740 0.110 0.000 2.340 106 C HN 0.228 nan 8.230 nan 0.000 0.511 107 L N 0.345 121.602 121.223 0.057 0.000 2.713 107 L HA 0.377 4.715 4.340 -0.003 0.000 0.223 107 L C 0.565 177.454 176.870 0.032 0.000 1.040 107 L CA 1.103 55.966 54.840 0.038 0.000 0.894 107 L CB -0.275 41.805 42.059 0.035 0.000 1.361 107 L HN 0.782 nan 8.230 nan 0.000 0.490 108 E N -0.986 119.235 120.200 0.034 0.000 2.212 108 E HA 0.197 4.545 4.350 -0.003 0.000 0.268 108 E C 0.355 176.974 176.600 0.032 0.000 0.902 108 E CA -0.220 56.196 56.400 0.026 0.000 0.779 108 E CB 2.824 32.533 29.700 0.016 0.000 1.172 108 E HN -0.124 nan 8.360 nan 0.000 0.409 109 V N 3.317 123.250 119.914 0.031 0.000 2.594 109 V HA -0.214 3.905 4.120 -0.003 0.000 0.253 109 V C 1.734 177.846 176.094 0.031 0.000 1.069 109 V CA 2.670 64.994 62.300 0.039 0.000 1.082 109 V CB -0.307 31.540 31.823 0.040 0.000 0.680 109 V HN 0.787 nan 8.190 nan 0.000 0.469 110 S N -0.879 114.824 115.700 0.005 0.000 2.428 110 S HA -0.034 4.434 4.470 -0.003 0.000 0.230 110 S C 1.178 175.737 174.600 -0.069 0.000 1.014 110 S CA 0.572 58.742 58.200 -0.050 0.000 0.957 110 S CB -0.141 63.012 63.200 -0.078 0.000 0.784 110 S HN 0.547 nan 8.310 nan 0.000 0.499 111 K N 2.772 123.166 120.400 -0.009 0.000 2.679 111 K HA 0.305 4.623 4.320 -0.003 0.000 0.188 111 K C -0.139 176.506 176.600 0.075 0.000 1.055 111 K CA -0.169 56.139 56.287 0.036 0.000 1.006 111 K CB 0.489 33.002 32.500 0.022 0.000 1.317 111 K HN 0.449 nan 8.250 nan 0.000 0.584 112 N N 1.654 120.413 118.700 0.099 0.000 2.273 112 N HA -0.031 4.708 4.740 -0.003 0.000 0.231 112 N C 1.003 176.585 175.510 0.119 0.000 1.134 112 N CA 0.544 53.657 53.050 0.106 0.000 0.856 112 N CB 0.441 38.989 38.487 0.103 0.000 1.068 112 N HN 0.187 nan 8.380 nan 0.000 0.510 113 V N -1.947 118.037 119.914 0.116 0.000 0.739 113 V HA -0.338 3.780 4.120 -0.003 0.000 0.060 113 V C 0.261 176.403 176.094 0.080 0.000 2.496 113 V CA 2.048 64.402 62.300 0.090 0.000 3.534 113 V CB -1.845 30.014 31.823 0.060 0.000 1.205 113 V HN 0.430 nan 8.190 nan 0.000 1.061 114 I N -0.477 120.155 120.570 0.104 0.000 2.865 114 I HA 0.787 4.956 4.170 -0.003 0.000 0.302 114 I C -0.552 175.657 176.117 0.154 0.000 1.140 114 I CA -0.792 60.562 61.300 0.089 0.000 1.021 114 I CB 2.124 40.166 38.000 0.070 0.000 1.233 114 I HN 0.566 nan 8.210 nan 0.000 0.427 115 H N 4.479 123.576 119.070 0.045 0.000 2.492 115 H HA 0.797 5.351 4.556 -0.003 0.000 0.345 115 H C -0.780 174.589 175.328 0.069 0.000 1.136 115 H CA -0.344 55.778 56.048 0.124 0.000 1.202 115 H CB 1.895 31.787 29.762 0.217 0.000 1.524 115 H HN 0.675 nan 8.280 nan 0.000 0.506 116 G N 2.228 110.681 108.800 -0.579 0.000 2.571 116 G HA2 0.372 4.331 3.960 -0.003 0.000 0.304 116 G HA3 0.372 4.331 3.960 -0.003 0.000 0.304 116 G C -1.007 173.612 174.900 -0.467 0.000 1.314 116 G CA -0.844 44.032 45.100 -0.374 0.000 0.975 116 G HN 0.674 nan 8.290 nan 0.000 0.485 117 S N 0.537 116.192 115.700 -0.076 0.000 2.549 117 S HA 0.082 4.551 4.470 -0.003 0.000 0.286 117 S C 1.240 175.870 174.600 0.049 0.000 1.314 117 S CA -0.087 58.176 58.200 0.105 0.000 1.062 117 S CB 0.885 64.208 63.200 0.205 0.000 0.865 117 S HN 0.743 nan 8.310 nan 0.000 0.498 118 D N 1.340 121.788 120.400 0.080 0.000 2.213 118 D HA -0.018 4.620 4.640 -0.003 0.000 0.205 118 D C 0.679 177.017 176.300 0.063 0.000 0.961 118 D CA 0.397 54.436 54.000 0.065 0.000 0.853 118 D CB -0.033 40.818 40.800 0.085 0.000 0.967 118 D HN 0.478 nan 8.370 nan 0.000 0.496 119 S N -0.300 115.445 115.700 0.074 0.000 2.651 119 S HA 0.363 4.831 4.470 -0.003 0.000 0.279 119 S C 0.945 175.588 174.600 0.072 0.000 1.148 119 S CA -0.302 57.936 58.200 0.064 0.000 0.837 119 S CB 1.936 65.170 63.200 0.056 0.000 1.138 119 S HN 0.015 nan 8.310 nan 0.000 0.478 120 V N -0.798 119.152 119.914 0.061 0.000 2.490 120 V HA 0.041 4.160 4.120 -0.003 0.000 0.250 120 V C 2.330 178.462 176.094 0.063 0.000 1.061 120 V CA 2.062 64.399 62.300 0.062 0.000 1.064 120 V CB -1.667 30.187 31.823 0.051 0.000 0.670 120 V HN 1.100 nan 8.190 nan 0.000 0.461 121 A N 0.018 122.871 122.820 0.055 0.000 1.898 121 A HA -0.122 4.196 4.320 -0.003 0.000 0.216 121 A C 2.484 180.103 177.584 0.059 0.000 1.181 121 A CA 2.150 54.217 52.037 0.050 0.000 0.620 121 A CB -1.016 18.009 19.000 0.041 0.000 0.819 121 A HN 0.566 nan 8.150 nan 0.000 0.442 122 S N -0.588 115.155 115.700 0.071 0.000 2.382 122 S HA -0.004 4.465 4.470 -0.003 0.000 0.228 122 S C 2.256 176.927 174.600 0.118 0.000 1.027 122 S CA 1.134 59.386 58.200 0.087 0.000 0.991 122 S CB -0.365 62.898 63.200 0.104 0.000 0.823 122 S HN 0.762 nan 8.310 nan 0.000 0.469 123 A N 2.639 125.537 122.820 0.131 0.000 1.858 123 A HA -0.137 4.181 4.320 -0.003 0.000 0.216 123 A C 1.906 179.574 177.584 0.140 0.000 1.190 123 A CA 1.609 53.748 52.037 0.169 0.000 0.617 123 A CB -0.821 18.269 19.000 0.150 0.000 0.827 123 A HN 0.494 nan 8.150 nan 0.000 0.443 124 N N -0.114 118.645 118.700 0.098 0.000 2.149 124 N HA -0.172 4.566 4.740 -0.003 0.000 0.188 124 N C 1.633 177.182 175.510 0.066 0.000 1.019 124 N CA 1.706 54.802 53.050 0.077 0.000 0.857 124 N CB -0.315 38.205 38.487 0.056 0.000 0.997 124 N HN 0.420 nan 8.380 nan 0.000 0.426 125 K N 1.536 121.970 120.400 0.057 0.000 2.025 125 K HA -0.031 4.288 4.320 -0.003 0.000 0.207 125 K C 1.806 178.425 176.600 0.032 0.000 1.049 125 K CA 1.206 57.513 56.287 0.034 0.000 0.933 125 K CB -0.190 32.324 32.500 0.022 0.000 0.714 125 K HN 0.241 nan 8.250 nan 0.000 0.438 126 E N -0.253 119.982 120.200 0.059 0.000 2.077 126 E HA -0.159 4.189 4.350 -0.003 0.000 0.193 126 E C 2.031 178.642 176.600 0.019 0.000 0.989 126 E CA 1.451 57.877 56.400 0.044 0.000 0.800 126 E CB -0.157 29.596 29.700 0.088 0.000 0.746 126 E HN 0.264 nan 8.360 nan 0.000 0.452 127 I N 1.249 121.885 120.570 0.109 0.000 2.208 127 I HA -0.300 3.868 4.170 -0.003 0.000 0.245 127 I C 1.823 178.063 176.117 0.206 0.000 1.097 127 I CA 1.280 62.711 61.300 0.217 0.000 1.363 127 I CB -0.251 37.858 38.000 0.182 0.000 1.051 127 I HN 0.086 nan 8.210 nan 0.000 0.413 128 N N 0.269 119.033 118.700 0.105 0.000 2.244 128 N HA -0.136 4.602 4.740 -0.003 0.000 0.183 128 N C 1.715 177.235 175.510 0.016 0.000 1.016 128 N CA 0.905 53.995 53.050 0.068 0.000 0.866 128 N CB -0.007 38.501 38.487 0.034 0.000 0.980 128 N HN 0.178 nan 8.380 nan 0.000 0.430 129 I N -1.131 119.410 120.570 -0.048 0.000 2.406 129 I HA -0.088 4.081 4.170 -0.003 0.000 0.249 129 I C 1.053 176.980 176.117 -0.316 0.000 1.122 129 I CA 0.939 62.113 61.300 -0.209 0.000 1.431 129 I CB -0.005 37.822 38.000 -0.288 0.000 1.087 129 I HN 0.248 nan 8.210 nan 0.000 0.424 130 W N -1.429 119.756 121.300 -0.192 0.000 2.630 130 W HA 0.171 4.830 4.660 -0.002 0.000 0.271 130 W C 0.536 176.859 176.519 -0.327 0.000 1.244 130 W CA -0.022 57.150 57.345 -0.289 0.000 1.353 130 W CB 0.126 29.350 29.460 -0.392 0.000 1.080 130 W HN -0.229 nan 8.180 nan 0.000 0.594 131 F N 0.512 120.553 119.950 0.153 0.000 2.561 131 F HA 0.380 4.905 4.527 -0.003 0.000 0.321 131 F C 0.350 176.179 175.800 0.047 0.000 1.065 131 F CA -1.404 56.660 58.000 0.108 0.000 0.934 131 F CB 1.277 40.349 39.000 0.119 0.000 1.215 131 F HN -0.559 nan 8.300 nan 0.000 0.471 132 K N 0.774 121.321 120.400 0.245 0.000 2.154 132 K HA 0.505 4.823 4.320 -0.003 0.000 0.264 132 K C 0.709 177.397 176.600 0.147 0.000 1.008 132 K CA -0.092 56.280 56.287 0.141 0.000 0.937 132 K CB 1.198 33.755 32.500 0.095 0.000 1.002 132 K HN 0.742 nan 8.250 nan 0.000 0.469 133 A N 1.738 124.611 122.820 0.088 0.000 1.940 133 A HA -0.219 4.099 4.320 -0.003 0.000 0.219 133 A C 1.999 179.616 177.584 0.055 0.000 1.176 133 A CA 1.834 53.908 52.037 0.062 0.000 0.631 133 A CB -0.504 18.520 19.000 0.040 0.000 0.814 133 A HN 0.958 nan 8.150 nan 0.000 0.446 134 E N 0.106 120.341 120.200 0.059 0.000 2.160 134 E HA -0.271 4.077 4.350 -0.003 0.000 0.195 134 E C 1.713 178.352 176.600 0.064 0.000 0.991 134 E CA 1.656 58.087 56.400 0.051 0.000 0.810 134 E CB -0.182 29.545 29.700 0.044 0.000 0.742 134 E HN 0.728 nan 8.360 nan 0.000 0.466 135 E N 0.047 120.311 120.200 0.107 0.000 2.072 135 E HA -0.041 4.307 4.350 -0.003 0.000 0.191 135 E C 0.276 176.904 176.600 0.047 0.000 0.985 135 E CA 0.251 56.740 56.400 0.148 0.000 0.801 135 E CB 0.048 29.976 29.700 0.380 0.000 0.750 135 E HN 0.136 nan 8.360 nan 0.000 0.452 136 L N 1.873 123.087 121.223 -0.015 0.000 2.597 136 L HA 0.002 4.340 4.340 -0.003 0.000 0.271 136 L C 0.363 177.220 176.870 -0.021 0.000 1.157 136 L CA 0.484 55.268 54.840 -0.094 0.000 0.928 136 L CB 0.378 42.385 42.059 -0.086 0.000 1.216 136 L HN 0.005 nan 8.230 nan 0.000 0.481 137 T N 2.571 117.128 114.554 0.004 0.000 2.837 137 T HA 0.395 4.744 4.350 -0.003 0.000 0.285 137 T C -0.258 174.526 174.700 0.140 0.000 0.984 137 T CA -0.983 61.163 62.100 0.078 0.000 1.049 137 T CB 1.152 70.073 68.868 0.087 0.000 0.947 137 T HN 0.583 nan 8.240 nan 0.000 0.472 138 Q N 4.968 124.837 119.800 0.115 0.000 2.278 138 Q HA 0.443 4.781 4.340 -0.003 0.000 0.257 138 Q C -0.941 175.185 176.000 0.210 0.000 0.928 138 Q CA -0.917 54.938 55.803 0.086 0.000 0.932 138 Q CB 0.993 29.749 28.738 0.029 0.000 1.221 138 Q HN 0.908 nan 8.270 nan 0.000 0.434 139 W N 1.292 122.586 121.300 -0.010 0.000 3.127 139 W HA 0.506 5.164 4.660 -0.003 0.000 0.330 139 W C -1.278 175.266 176.519 0.042 0.000 1.187 139 W CA -1.043 56.307 57.345 0.009 0.000 1.198 139 W CB 0.813 30.267 29.460 -0.010 0.000 1.408 139 W HN 0.327 nan 8.180 nan 0.000 0.529 140 K N 2.950 123.489 120.400 0.231 0.000 2.316 140 K HA 0.089 4.407 4.320 -0.003 0.000 0.289 140 K C -0.344 176.438 176.600 0.303 0.000 1.070 140 K CA -0.423 55.943 56.287 0.131 0.000 0.928 140 K CB 0.567 33.153 32.500 0.144 0.000 1.039 140 K HN 0.602 nan 8.250 nan 0.000 0.480 141 H N 2.210 121.226 119.070 -0.091 0.000 2.944 141 H HA -0.018 4.535 4.556 -0.004 0.000 0.278 141 H C 1.024 176.467 175.328 0.192 0.000 1.083 141 H CA -0.085 56.017 56.048 0.092 0.000 1.479 141 H CB 0.460 30.109 29.762 -0.188 0.000 1.486 141 H HN 0.594 nan 8.280 nan 0.000 0.493 142 H N 3.505 122.791 119.070 0.361 0.000 2.387 142 H HA -0.134 4.420 4.556 -0.003 0.000 0.299 142 H C 1.690 177.054 175.328 0.061 0.000 1.090 142 H CA 1.615 57.772 56.048 0.182 0.000 1.332 142 H CB 0.379 30.273 29.762 0.219 0.000 1.386 142 H HN 0.641 nan 8.280 nan 0.000 0.516 143 M N -0.070 119.530 119.600 0.001 0.000 2.562 143 M HA -0.037 4.441 4.480 -0.003 0.000 0.257 143 M C 1.920 178.092 176.300 -0.214 0.000 1.099 143 M CA 0.870 56.109 55.300 -0.102 0.000 1.099 143 M CB -0.316 32.147 32.600 -0.228 0.000 1.427 143 M HN 0.041 nan 8.290 nan 0.000 0.489 144 K N 0.779 120.973 120.400 -0.343 0.000 2.211 144 K HA -0.142 4.176 4.320 -0.003 0.000 0.204 144 K C 1.647 178.132 176.600 -0.192 0.000 1.047 144 K CA 1.144 57.300 56.287 -0.218 0.000 0.935 144 K CB 0.064 32.484 32.500 -0.134 0.000 0.728 144 K HN 0.396 nan 8.250 nan 0.000 0.452 145 E N -1.014 119.017 120.200 -0.282 0.000 2.118 145 E HA -0.218 4.130 4.350 -0.003 0.000 0.195 145 E C 1.231 177.504 176.600 -0.545 0.000 0.992 145 E CA 1.367 57.464 56.400 -0.506 0.000 0.804 145 E CB -0.244 28.984 29.700 -0.786 0.000 0.741 145 E HN 0.552 nan 8.360 nan 0.000 0.458 146 W N -0.013 121.237 121.300 -0.084 0.000 3.239 146 W HA 0.342 5.004 4.660 0.004 0.000 0.348 146 W C 1.674 178.152 176.519 -0.068 0.000 1.183 146 W CA -0.449 56.858 57.345 -0.064 0.000 1.819 146 W CB 0.269 29.699 29.460 -0.049 0.000 1.091 146 W HN -0.049 nan 8.180 nan 0.000 0.629 147 I N -2.107 118.496 120.570 0.055 0.000 3.971 147 I HA 0.077 4.246 4.170 -0.003 0.000 0.303 147 I C 1.027 177.125 176.117 -0.030 0.000 1.233 147 I CA 0.340 61.643 61.300 0.005 0.000 1.346 147 I CB 0.173 38.156 38.000 -0.030 0.000 1.273 147 I HN -0.192 nan 8.210 nan 0.000 0.448 148 C N -0.283 118.981 119.300 -0.059 0.000 2.857 148 C HA 0.652 5.110 4.460 -0.003 0.000 0.397 148 C C 0.812 175.750 174.990 -0.086 0.000 1.558 148 C CA -0.477 58.502 59.018 -0.065 0.000 1.694 148 C CB 1.654 29.355 27.740 -0.065 0.000 2.120 148 C HN 0.438 nan 8.230 nan 0.000 0.475 149 S N 0.000 115.653 115.700 -0.078 0.000 2.498 149 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 149 S CA 0.000 58.146 58.200 -0.089 0.000 1.107 149 S CB 0.000 63.164 63.200 -0.060 0.000 0.593 149 S HN 0.000 nan 8.310 nan 0.000 0.517