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 1tjl_1_H DATA FIRST_RESID 7 DATA SEQUENCE RKTSSLSILA IAGVEPYQEK PGEEYMNEAQ LAHFRRILEA WRNQLRDEVD DATA SEQUENCE RTVTHMQDEA ANFPDPVDRA AQEEEFSLEL RNRDRERKLI KKIEKTLKKV DATA SEQUENCE EDEDFGYCES CGVEIGIRRL EARPTADLCI DCKTLAEIRE KQMAG 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 7 R HA 0.000 nan 4.340 nan 0.000 0.208 7 R C 0.000 176.285 176.300 -0.025 0.000 0.893 7 R CA 0.000 56.085 56.100 -0.025 0.000 0.921 7 R CB 0.000 30.282 30.300 -0.031 0.000 0.687 8 K N 1.890 122.279 120.400 -0.018 0.000 2.086 8 K HA 0.093 4.413 4.320 0.001 0.000 0.215 8 K C -0.396 176.194 176.600 -0.017 0.000 1.207 8 K CA 0.531 56.808 56.287 -0.016 0.000 1.206 8 K CB 0.084 32.578 32.500 -0.011 0.000 1.253 8 K HN 0.363 nan 8.250 nan 0.000 0.234 9 T N -0.709 113.832 114.554 -0.021 0.000 2.863 9 T HA 0.104 4.455 4.350 0.001 0.000 0.285 9 T C 1.298 175.987 174.700 -0.018 0.000 1.009 9 T CA -0.760 61.328 62.100 -0.020 0.000 0.989 9 T CB 1.759 70.612 68.868 -0.025 0.000 1.004 9 T HN 0.399 nan 8.240 nan 0.000 0.455 10 S N 1.841 117.533 115.700 -0.013 0.000 2.359 10 S HA -0.104 4.366 4.470 0.001 0.000 0.224 10 S C 1.281 175.875 174.600 -0.010 0.000 1.035 10 S CA 0.868 59.062 58.200 -0.009 0.000 1.018 10 S CB -0.588 62.608 63.200 -0.005 0.000 0.876 10 S HN 0.821 nan 8.310 nan 0.000 0.448 11 S N 3.366 119.060 115.700 -0.009 0.000 2.448 11 S HA 0.429 4.900 4.470 0.001 0.000 0.279 11 S C 0.215 174.798 174.600 -0.027 0.000 1.195 11 S CA -0.963 57.233 58.200 -0.007 0.000 1.051 11 S CB -0.017 63.186 63.200 0.005 0.000 0.948 11 S HN 0.378 nan 8.310 nan 0.000 0.493 12 L N 3.741 124.941 121.223 -0.038 0.000 3.184 12 L HA -0.151 4.190 4.340 0.001 0.000 0.355 12 L C 1.544 178.352 176.870 -0.104 0.000 1.167 12 L CA 0.790 55.582 54.840 -0.080 0.000 0.816 12 L CB -1.000 40.994 42.059 -0.107 0.000 1.165 12 L HN 1.023 nan 8.230 nan 0.000 0.603 13 S N 4.079 119.712 115.700 -0.113 0.000 2.528 13 S HA -0.140 4.330 4.470 0.001 0.000 0.244 13 S C 1.791 176.287 174.600 -0.173 0.000 0.982 13 S CA 0.761 58.894 58.200 -0.112 0.000 0.953 13 S CB -0.006 63.138 63.200 -0.093 0.000 0.754 13 S HN 0.592 nan 8.310 nan 0.000 0.529 14 I N 0.948 121.360 120.570 -0.263 0.000 2.202 14 I HA -0.136 4.034 4.170 0.001 0.000 0.242 14 I C 2.155 178.144 176.117 -0.214 0.000 1.091 14 I CA 1.223 62.291 61.300 -0.387 0.000 1.368 14 I CB -0.417 37.242 38.000 -0.569 0.000 1.058 14 I HN 0.284 nan 8.210 nan 0.000 0.410 15 L N 0.609 121.751 121.223 -0.135 0.000 2.201 15 L HA -0.132 4.208 4.340 0.001 0.000 0.212 15 L C 2.768 179.595 176.870 -0.072 0.000 1.105 15 L CA 0.886 55.675 54.840 -0.084 0.000 0.775 15 L CB -0.418 41.624 42.059 -0.028 0.000 0.913 15 L HN 0.239 nan 8.230 nan 0.000 0.440 16 A N 0.198 122.972 122.820 -0.076 0.000 1.897 16 A HA -0.130 4.191 4.320 0.001 0.000 0.215 16 A C 2.147 179.699 177.584 -0.054 0.000 1.181 16 A CA 0.948 52.952 52.037 -0.055 0.000 0.620 16 A CB -0.454 18.514 19.000 -0.052 0.000 0.821 16 A HN 0.282 nan 8.150 nan 0.000 0.443 17 I N 0.064 120.589 120.570 -0.075 0.000 2.151 17 I HA -0.246 3.924 4.170 0.001 0.000 0.243 17 I C 1.708 177.810 176.117 -0.025 0.000 1.080 17 I CA 0.838 62.110 61.300 -0.046 0.000 1.339 17 I CB -0.373 37.587 38.000 -0.066 0.000 1.039 17 I HN 0.367 nan 8.210 nan 0.000 0.409 18 A N 0.165 122.958 122.820 -0.045 0.000 2.271 18 A HA 0.504 4.825 4.320 0.001 0.000 0.288 18 A C 1.021 178.579 177.584 -0.043 0.000 1.094 18 A CA 0.080 52.092 52.037 -0.042 0.000 0.828 18 A CB 0.422 19.378 19.000 -0.074 0.000 1.091 18 A HN 0.373 nan 8.150 nan 0.000 0.493 19 G N 0.125 108.904 108.800 -0.036 0.000 3.374 19 G HA2 0.409 4.370 3.960 0.001 0.000 0.252 19 G HA3 0.409 4.370 3.960 0.001 0.000 0.252 19 G C 0.047 174.931 174.900 -0.027 0.000 1.326 19 G CA 0.070 45.154 45.100 -0.026 0.000 1.133 19 G HN 0.504 nan 8.290 nan 0.000 0.528 20 V N 0.137 120.023 119.914 -0.046 0.000 2.644 20 V HA 0.394 4.515 4.120 0.001 0.000 0.295 20 V C -0.277 175.829 176.094 0.021 0.000 1.053 20 V CA -0.739 61.542 62.300 -0.033 0.000 0.987 20 V CB 1.735 33.457 31.823 -0.169 0.000 1.006 20 V HN 0.187 nan 8.190 nan 0.000 0.472 21 E N 3.848 124.100 120.200 0.085 0.000 2.207 21 E HA 0.483 4.833 4.350 0.001 0.000 0.270 21 E C -2.659 174.020 176.600 0.133 0.000 0.927 21 E CA -2.387 54.055 56.400 0.070 0.000 0.799 21 E CB 0.951 30.668 29.700 0.028 0.000 1.172 21 E HN 0.409 nan 8.360 nan 0.000 0.404 22 P HA -0.138 nan 4.420 nan 0.000 0.260 22 P C -0.802 176.489 177.300 -0.016 0.000 1.172 22 P CA 0.281 63.430 63.100 0.082 0.000 0.760 22 P CB -0.040 31.687 31.700 0.044 0.000 0.773 23 Y N 3.724 123.848 120.300 -0.294 0.000 2.810 23 Y HA -0.083 4.467 4.550 0.001 0.000 0.332 23 Y C 0.829 176.597 175.900 -0.219 0.000 1.243 23 Y CA 0.085 57.880 58.100 -0.508 0.000 1.537 23 Y CB 0.350 38.351 38.460 -0.766 0.000 1.265 23 Y HN 0.370 nan 8.280 nan 0.000 0.572 24 Q N 4.329 123.560 119.800 -0.949 0.000 2.566 24 Q HA 0.188 4.529 4.340 0.001 0.000 0.221 24 Q C -0.776 174.787 176.000 -0.728 0.000 1.195 24 Q CA -0.372 55.058 55.803 -0.621 0.000 0.967 24 Q CB -0.209 28.270 28.738 -0.431 0.000 1.337 24 Q HN 0.646 nan 8.270 nan 0.000 0.553 25 E N 2.491 122.512 120.200 -0.298 0.000 2.415 25 E HA 0.077 4.427 4.350 0.001 0.000 0.260 25 E C -0.495 176.094 176.600 -0.017 0.000 1.016 25 E CA -0.389 56.031 56.400 0.033 0.000 0.924 25 E CB 0.607 30.419 29.700 0.186 0.000 0.961 25 E HN 0.266 nan 8.360 nan 0.000 0.459 26 K N 3.986 124.395 120.400 0.015 0.000 2.126 26 K HA 0.150 4.470 4.320 0.001 0.000 0.257 26 K C -1.638 174.983 176.600 0.035 0.000 1.007 26 K CA -2.017 54.273 56.287 0.004 0.000 0.928 26 K CB 0.523 33.028 32.500 0.008 0.000 1.013 26 K HN 0.322 nan 8.250 nan 0.000 0.473 27 P HA -0.211 nan 4.420 nan 0.000 0.210 27 P C 0.805 178.129 177.300 0.039 0.000 1.151 27 P CA 1.628 64.743 63.100 0.026 0.000 0.949 27 P CB 0.067 31.777 31.700 0.016 0.000 0.786 28 G N -0.876 107.948 108.800 0.039 0.000 3.518 28 G HA2 0.050 4.011 3.960 0.001 0.000 0.273 28 G HA3 0.050 4.011 3.960 0.001 0.000 0.273 28 G C -0.269 174.667 174.900 0.060 0.000 1.199 28 G CA -0.212 44.915 45.100 0.046 0.000 0.899 28 G HN 0.337 nan 8.290 nan 0.000 0.533 29 E N 1.519 121.765 120.200 0.076 0.000 2.384 29 E HA 0.194 4.544 4.350 0.001 0.000 0.266 29 E C 0.007 176.668 176.600 0.102 0.000 1.012 29 E CA -0.243 56.212 56.400 0.091 0.000 0.901 29 E CB 0.713 30.486 29.700 0.122 0.000 0.967 29 E HN 0.643 nan 8.360 nan 0.000 0.435 30 E N 2.118 122.376 120.200 0.095 0.000 2.409 30 E HA -0.107 4.244 4.350 0.001 0.000 0.257 30 E C 0.074 176.768 176.600 0.156 0.000 1.150 30 E CA -0.596 55.875 56.400 0.119 0.000 0.942 30 E CB 0.372 30.133 29.700 0.102 0.000 0.979 30 E HN 0.569 nan 8.360 nan 0.000 0.447 31 Y N 1.770 122.097 120.300 0.046 0.000 2.229 31 Y HA -0.150 4.400 4.550 0.001 0.000 0.203 31 Y C 1.238 177.148 175.900 0.017 0.000 0.940 31 Y CA 1.243 59.354 58.100 0.017 0.000 0.928 31 Y CB -0.002 38.457 38.460 -0.001 0.000 0.947 31 Y HN 0.428 nan 8.280 nan 0.000 0.549 32 M N 3.039 122.370 119.600 -0.448 0.000 3.042 32 M HA 0.073 4.553 4.480 0.001 0.000 0.283 32 M C -0.795 175.452 176.300 -0.088 0.000 1.473 32 M CA 0.198 55.246 55.300 -0.420 0.000 1.583 32 M CB -1.975 30.417 32.600 -0.347 0.000 1.221 32 M HN 0.485 nan 8.290 nan 0.000 0.518 33 N N 0.281 118.931 118.700 -0.082 0.000 2.447 33 N HA 0.265 5.006 4.740 0.001 0.000 0.271 33 N C 0.541 176.041 175.510 -0.017 0.000 1.226 33 N CA -0.589 52.452 53.050 -0.015 0.000 0.980 33 N CB 0.559 39.050 38.487 0.007 0.000 1.206 33 N HN 0.252 nan 8.380 nan 0.000 0.558 34 E N -0.092 120.113 120.200 0.008 0.000 2.086 34 E HA -0.263 4.088 4.350 0.001 0.000 0.200 34 E C 1.734 178.332 176.600 -0.003 0.000 1.012 34 E CA 2.070 58.477 56.400 0.012 0.000 0.812 34 E CB -0.754 28.958 29.700 0.021 0.000 0.743 34 E HN 0.667 nan 8.360 nan 0.000 0.453 35 A N 0.903 123.719 122.820 -0.007 0.000 1.930 35 A HA -0.235 4.086 4.320 0.001 0.000 0.217 35 A C 2.157 179.646 177.584 -0.157 0.000 1.175 35 A CA 1.614 53.649 52.037 -0.003 0.000 0.627 35 A CB -0.405 18.656 19.000 0.101 0.000 0.815 35 A HN 0.268 nan 8.150 nan 0.000 0.443 36 Q N -0.704 118.921 119.800 -0.290 0.000 2.049 36 Q HA -0.109 4.232 4.340 0.001 0.000 0.198 36 Q C 2.088 178.059 176.000 -0.048 0.000 0.971 36 Q CA 1.493 57.034 55.803 -0.438 0.000 0.833 36 Q CB -0.418 28.095 28.738 -0.375 0.000 0.896 36 Q HN 0.754 nan 8.270 nan 0.000 0.434 37 L N -1.194 120.065 121.223 0.060 0.000 2.291 37 L HA 0.153 4.494 4.340 0.001 0.000 0.214 37 L C 2.059 178.953 176.870 0.040 0.000 1.120 37 L CA 1.756 56.689 54.840 0.155 0.000 0.799 37 L CB -0.711 41.423 42.059 0.126 0.000 0.925 37 L HN -0.016 nan 8.230 nan 0.000 0.446 38 A N -0.946 121.876 122.820 0.003 0.000 1.968 38 A HA -0.188 4.133 4.320 0.001 0.000 0.217 38 A C 2.385 179.952 177.584 -0.030 0.000 1.169 38 A CA 1.328 53.358 52.037 -0.011 0.000 0.638 38 A CB -1.122 17.881 19.000 0.005 0.000 0.812 38 A HN 0.745 nan 8.150 nan 0.000 0.446 39 H N -1.439 117.515 119.070 -0.192 0.000 2.326 39 H HA -0.099 4.458 4.556 0.001 0.000 0.301 39 H C 1.722 176.830 175.328 -0.365 0.000 1.081 39 H CA 1.973 57.832 56.048 -0.315 0.000 1.334 39 H CB -0.162 29.282 29.762 -0.529 0.000 1.385 39 H HN 0.536 nan 8.280 nan 0.000 0.504 40 F N 0.633 120.557 119.950 -0.043 0.000 2.325 40 F HA -0.031 4.496 4.527 0.001 0.000 0.299 40 F C 2.990 178.643 175.800 -0.245 0.000 1.090 40 F CA 0.726 58.642 58.000 -0.140 0.000 1.392 40 F CB -0.111 38.837 39.000 -0.086 0.000 1.053 40 F HN 0.079 nan 8.300 nan 0.000 0.521 41 R N 0.584 121.030 120.500 -0.090 0.000 2.075 41 R HA -0.135 4.205 4.340 0.001 0.000 0.232 41 R C 2.576 178.828 176.300 -0.080 0.000 1.126 41 R CA 0.945 56.976 56.100 -0.114 0.000 0.963 41 R CB -0.188 30.057 30.300 -0.092 0.000 0.858 41 R HN 0.009 nan 8.270 nan 0.000 0.435 42 R N 1.210 121.650 120.500 -0.101 0.000 2.073 42 R HA -0.105 4.236 4.340 0.001 0.000 0.234 42 R C 2.112 178.361 176.300 -0.085 0.000 1.134 42 R CA 1.791 57.832 56.100 -0.097 0.000 0.952 42 R CB -0.551 29.670 30.300 -0.132 0.000 0.850 42 R HN 0.352 nan 8.270 nan 0.000 0.433 43 I N 0.837 121.332 120.570 -0.126 0.000 2.179 43 I HA -0.308 3.862 4.170 0.001 0.000 0.242 43 I C 2.449 178.625 176.117 0.099 0.000 1.088 43 I CA 1.125 62.394 61.300 -0.052 0.000 1.357 43 I CB -0.364 37.600 38.000 -0.060 0.000 1.051 43 I HN 0.098 nan 8.210 nan 0.000 0.409 44 L N 0.361 121.649 121.223 0.109 0.000 2.046 44 L HA -0.200 4.141 4.340 0.001 0.000 0.208 44 L C 2.647 179.582 176.870 0.107 0.000 1.077 44 L CA 1.493 56.432 54.840 0.165 0.000 0.747 44 L CB -0.573 41.513 42.059 0.046 0.000 0.896 44 L HN 0.284 nan 8.230 nan 0.000 0.432 45 E N 0.028 120.250 120.200 0.038 0.000 2.072 45 E HA -0.210 4.140 4.350 0.001 0.000 0.191 45 E C 2.292 178.920 176.600 0.046 0.000 0.985 45 E CA 1.162 57.573 56.400 0.017 0.000 0.801 45 E CB -0.138 29.557 29.700 -0.009 0.000 0.750 45 E HN 0.501 nan 8.360 nan 0.000 0.452 46 A N 1.197 124.055 122.820 0.063 0.000 1.902 46 A HA -0.185 4.136 4.320 0.001 0.000 0.217 46 A C 1.859 179.539 177.584 0.160 0.000 1.181 46 A CA 1.148 53.229 52.037 0.074 0.000 0.623 46 A CB -0.837 18.187 19.000 0.039 0.000 0.818 46 A HN 0.444 nan 8.150 nan 0.000 0.443 47 W N 1.219 122.503 121.300 -0.027 0.000 2.355 47 W HA -0.144 4.516 4.660 0.001 0.000 0.309 47 W C 2.422 178.932 176.519 -0.016 0.000 1.206 47 W CA 1.628 58.963 57.345 -0.016 0.000 1.284 47 W CB -0.525 28.930 29.460 -0.007 0.000 1.145 47 W HN 0.389 nan 8.180 nan 0.000 0.502 48 R N 0.565 121.092 120.500 0.045 0.000 2.083 48 R HA -0.212 4.129 4.340 0.001 0.000 0.237 48 R C 1.698 177.975 176.300 -0.039 0.000 1.137 48 R CA 2.122 58.162 56.100 -0.100 0.000 0.951 48 R CB -0.937 29.310 30.300 -0.088 0.000 0.851 48 R HN 0.120 nan 8.270 nan 0.000 0.434 49 N N 0.909 119.614 118.700 0.009 0.000 2.223 49 N HA -0.187 4.554 4.740 0.001 0.000 0.185 49 N C 1.687 177.211 175.510 0.023 0.000 1.016 49 N CA 1.103 54.159 53.050 0.010 0.000 0.863 49 N CB -0.324 38.172 38.487 0.015 0.000 0.983 49 N HN 0.356 nan 8.380 nan 0.000 0.429 50 Q N 0.802 120.639 119.800 0.062 0.000 2.046 50 Q HA -0.034 4.306 4.340 0.001 0.000 0.200 50 Q C 1.933 177.966 176.000 0.054 0.000 0.975 50 Q CA 0.913 56.761 55.803 0.075 0.000 0.836 50 Q CB -0.229 28.591 28.738 0.137 0.000 0.896 50 Q HN 0.395 nan 8.270 nan 0.000 0.428 51 L N 0.305 121.551 121.223 0.038 0.000 2.046 51 L HA -0.186 4.155 4.340 0.001 0.000 0.208 51 L C 2.768 179.621 176.870 -0.027 0.000 1.077 51 L CA 1.359 56.192 54.840 -0.011 0.000 0.747 51 L CB -0.342 41.650 42.059 -0.111 0.000 0.896 51 L HN 0.194 nan 8.230 nan 0.000 0.432 52 R N -0.110 120.371 120.500 -0.033 0.000 2.096 52 R HA -0.160 4.180 4.340 0.001 0.000 0.235 52 R C 1.844 178.135 176.300 -0.016 0.000 1.127 52 R CA 1.555 57.637 56.100 -0.031 0.000 0.968 52 R CB -0.384 29.898 30.300 -0.030 0.000 0.861 52 R HN 0.342 nan 8.270 nan 0.000 0.440 53 D N 0.385 120.782 120.400 -0.005 0.000 2.178 53 D HA -0.127 4.514 4.640 0.001 0.000 0.202 53 D C 1.588 177.887 176.300 -0.001 0.000 0.974 53 D CA 1.040 55.039 54.000 -0.001 0.000 0.841 53 D CB -0.062 40.742 40.800 0.006 0.000 0.953 53 D HN 0.314 nan 8.370 nan 0.000 0.478 54 E N -0.009 120.191 120.200 0.001 0.000 2.072 54 E HA -0.090 4.260 4.350 0.001 0.000 0.191 54 E C 2.141 178.735 176.600 -0.010 0.000 0.985 54 E CA 0.401 56.801 56.400 -0.000 0.000 0.801 54 E CB 0.248 29.954 29.700 0.009 0.000 0.750 54 E HN 0.027 nan 8.360 nan 0.000 0.452 55 V N 1.923 121.827 119.914 -0.017 0.000 2.427 55 V HA -0.240 3.881 4.120 0.001 0.000 0.248 55 V C 1.495 177.576 176.094 -0.020 0.000 1.051 55 V CA 1.877 64.162 62.300 -0.025 0.000 1.048 55 V CB -0.414 31.389 31.823 -0.033 0.000 0.666 55 V HN 0.237 nan 8.190 nan 0.000 0.456 56 D N 0.066 120.458 120.400 -0.014 0.000 2.117 56 D HA -0.118 4.523 4.640 0.001 0.000 0.198 56 D C 2.367 178.667 176.300 -0.001 0.000 0.982 56 D CA 1.074 55.069 54.000 -0.009 0.000 0.828 56 D CB -0.319 40.476 40.800 -0.007 0.000 0.967 56 D HN 0.387 nan 8.370 nan 0.000 0.464 57 R N 0.284 120.785 120.500 0.001 0.000 2.096 57 R HA -0.052 4.289 4.340 0.001 0.000 0.235 57 R C 2.284 178.600 176.300 0.027 0.000 1.127 57 R CA 1.370 57.476 56.100 0.010 0.000 0.968 57 R CB -0.571 29.728 30.300 -0.002 0.000 0.861 57 R HN 0.157 nan 8.270 nan 0.000 0.440 58 T N 0.893 115.453 114.554 0.010 0.000 2.674 58 T HA -0.106 4.245 4.350 0.001 0.000 0.265 58 T C 2.043 176.744 174.700 0.002 0.000 1.039 58 T CA 1.392 63.500 62.100 0.013 0.000 1.150 58 T CB -0.231 68.623 68.868 -0.024 0.000 0.864 58 T HN -0.012 nan 8.240 nan 0.000 0.427 59 V N 1.598 121.499 119.914 -0.021 0.000 2.332 59 V HA -0.207 3.914 4.120 0.001 0.000 0.248 59 V C 2.782 178.871 176.094 -0.009 0.000 1.055 59 V CA 2.073 64.353 62.300 -0.034 0.000 1.038 59 V CB -1.112 30.695 31.823 -0.027 0.000 0.651 59 V HN 0.558 nan 8.190 nan 0.000 0.450 60 T N -1.329 113.235 114.554 0.017 0.000 2.746 60 T HA -0.234 4.117 4.350 0.001 0.000 0.267 60 T C 1.882 176.616 174.700 0.057 0.000 1.039 60 T CA 1.961 64.079 62.100 0.030 0.000 1.142 60 T CB -0.342 68.547 68.868 0.035 0.000 0.866 60 T HN 0.680 nan 8.240 nan 0.000 0.444 61 H N 1.055 120.113 119.070 -0.020 0.000 2.357 61 H HA 0.128 4.684 4.556 0.001 0.000 0.301 61 H C 2.132 177.463 175.328 0.006 0.000 1.082 61 H CA 1.510 57.551 56.048 -0.011 0.000 1.342 61 H CB -0.397 29.352 29.762 -0.021 0.000 1.389 61 H HN 0.261 nan 8.280 nan 0.000 0.511 62 M N -0.036 119.486 119.600 -0.130 0.000 2.149 62 M HA -0.217 4.264 4.480 0.001 0.000 0.261 62 M C 2.194 178.517 176.300 0.039 0.000 1.064 62 M CA 1.930 57.143 55.300 -0.145 0.000 1.102 62 M CB -0.155 32.282 32.600 -0.272 0.000 1.369 62 M HN 0.453 nan 8.290 nan 0.000 0.408 63 Q N -0.206 119.594 119.800 0.000 0.000 2.172 63 Q HA -0.133 4.208 4.340 0.001 0.000 0.200 63 Q C 1.459 177.434 176.000 -0.041 0.000 0.964 63 Q CA 0.860 56.667 55.803 0.007 0.000 0.855 63 Q CB -0.067 28.672 28.738 0.002 0.000 0.918 63 Q HN 0.482 nan 8.270 nan 0.000 0.444 64 D N 0.999 121.361 120.400 -0.063 0.000 2.183 64 D HA -0.119 4.521 4.640 0.001 0.000 0.203 64 D C 1.539 177.760 176.300 -0.131 0.000 0.969 64 D CA 0.921 54.876 54.000 -0.077 0.000 0.842 64 D CB 0.137 40.924 40.800 -0.021 0.000 0.957 64 D HN 0.341 nan 8.370 nan 0.000 0.484 65 E N 0.736 120.834 120.200 -0.170 0.000 2.072 65 E HA -0.094 4.257 4.350 0.001 0.000 0.191 65 E C 2.076 178.572 176.600 -0.174 0.000 0.985 65 E CA 0.802 57.110 56.400 -0.153 0.000 0.801 65 E CB 0.004 29.653 29.700 -0.085 0.000 0.750 65 E HN 0.139 nan 8.360 nan 0.000 0.452 66 A N 1.194 123.933 122.820 -0.134 0.000 2.019 66 A HA -0.042 4.279 4.320 0.001 0.000 0.219 66 A C 2.244 179.617 177.584 -0.352 0.000 1.164 66 A CA 1.550 53.456 52.037 -0.219 0.000 0.644 66 A CB -0.292 18.646 19.000 -0.103 0.000 0.805 66 A HN 0.281 nan 8.150 nan 0.000 0.449 67 A N -0.381 122.242 122.820 -0.330 0.000 1.911 67 A HA 0.093 4.414 4.320 0.001 0.000 0.212 67 A C 0.888 178.070 177.584 -0.669 0.000 1.189 67 A CA 0.068 51.842 52.037 -0.439 0.000 0.639 67 A CB -0.140 18.733 19.000 -0.210 0.000 0.839 67 A HN 0.463 nan 8.150 nan 0.000 0.449 68 N N 0.911 119.365 118.700 -0.410 0.000 2.401 68 N HA 0.292 5.033 4.740 0.001 0.000 0.255 68 N C -1.505 173.820 175.510 -0.308 0.000 1.110 68 N CA 0.140 53.020 53.050 -0.284 0.000 0.949 68 N CB 0.387 38.811 38.487 -0.104 0.000 1.110 68 N HN 0.216 nan 8.380 nan 0.000 0.490 69 F N 3.629 123.568 119.950 -0.019 0.000 2.444 69 F HA 0.247 4.775 4.527 0.001 0.000 0.360 69 F C -0.962 174.829 175.800 -0.015 0.000 1.106 69 F CA -1.546 56.439 58.000 -0.024 0.000 1.170 69 F CB -0.022 38.964 39.000 -0.023 0.000 1.113 69 F HN 0.275 nan 8.300 nan 0.000 0.521 70 P HA 0.127 nan 4.420 nan 0.000 0.276 70 P C -0.748 176.599 177.300 0.077 0.000 1.252 70 P CA -0.523 62.623 63.100 0.076 0.000 0.802 70 P CB 0.988 32.713 31.700 0.041 0.000 1.035 71 D N 1.343 121.774 120.400 0.052 0.000 2.341 71 D HA 0.075 4.716 4.640 0.001 0.000 0.245 71 D C -1.466 174.852 176.300 0.030 0.000 1.106 71 D CA -1.308 52.715 54.000 0.038 0.000 0.905 71 D CB 0.148 40.966 40.800 0.029 0.000 1.202 71 D HN 0.170 nan 8.370 nan 0.000 0.426 72 P HA -0.202 nan 4.420 nan 0.000 0.218 72 P C 1.420 178.729 177.300 0.015 0.000 1.150 72 P CA 0.894 64.004 63.100 0.016 0.000 0.841 72 P CB 0.277 31.982 31.700 0.008 0.000 0.784 73 V N 0.104 120.028 119.914 0.016 0.000 2.427 73 V HA -0.171 3.950 4.120 0.001 0.000 0.248 73 V C 1.339 177.443 176.094 0.018 0.000 1.051 73 V CA 2.018 64.327 62.300 0.015 0.000 1.048 73 V CB -1.140 30.692 31.823 0.015 0.000 0.666 73 V HN 0.190 nan 8.190 nan 0.000 0.456 74 D N -0.603 119.810 120.400 0.022 0.000 2.342 74 D HA 0.053 4.694 4.640 0.001 0.000 0.221 74 D C 1.860 178.175 176.300 0.024 0.000 1.101 74 D CA -0.050 53.965 54.000 0.025 0.000 0.837 74 D CB 0.144 40.962 40.800 0.029 0.000 0.938 74 D HN 0.342 nan 8.370 nan 0.000 0.508 75 R N 1.254 121.766 120.500 0.020 0.000 2.062 75 R HA -0.048 4.292 4.340 0.001 0.000 0.231 75 R C 2.121 178.428 176.300 0.011 0.000 1.136 75 R CA 1.300 57.408 56.100 0.013 0.000 0.948 75 R CB -0.094 30.212 30.300 0.011 0.000 0.845 75 R HN 0.096 nan 8.270 nan 0.000 0.430 76 A N 0.541 123.369 122.820 0.013 0.000 2.032 76 A HA -0.161 4.159 4.320 0.001 0.000 0.221 76 A C 2.197 179.796 177.584 0.025 0.000 1.165 76 A CA 1.833 53.879 52.037 0.016 0.000 0.645 76 A CB -0.561 18.449 19.000 0.016 0.000 0.807 76 A HN 0.551 nan 8.150 nan 0.000 0.453 77 A N -1.122 121.715 122.820 0.028 0.000 1.970 77 A HA -0.080 4.241 4.320 0.001 0.000 0.216 77 A C 2.126 179.741 177.584 0.052 0.000 1.170 77 A CA 1.522 53.582 52.037 0.038 0.000 0.645 77 A CB -0.392 18.629 19.000 0.036 0.000 0.816 77 A HN 0.640 nan 8.150 nan 0.000 0.447 78 Q N -0.096 119.730 119.800 0.043 0.000 2.083 78 Q HA -0.161 4.180 4.340 0.001 0.000 0.198 78 Q C 1.806 177.852 176.000 0.077 0.000 0.969 78 Q CA 1.554 57.389 55.803 0.053 0.000 0.838 78 Q CB -0.124 28.622 28.738 0.014 0.000 0.900 78 Q HN 0.756 nan 8.270 nan 0.000 0.436 79 E N 0.548 120.770 120.200 0.037 0.000 2.077 79 E HA -0.232 4.119 4.350 0.001 0.000 0.193 79 E C 1.960 178.628 176.600 0.112 0.000 0.989 79 E CA 1.188 57.614 56.400 0.043 0.000 0.800 79 E CB -0.144 29.556 29.700 -0.001 0.000 0.746 79 E HN 0.463 nan 8.360 nan 0.000 0.452 80 E N 1.928 122.177 120.200 0.082 0.000 2.051 80 E HA -0.272 4.078 4.350 0.001 0.000 0.192 80 E C 1.864 178.522 176.600 0.096 0.000 0.991 80 E CA 1.424 57.871 56.400 0.078 0.000 0.799 80 E CB -0.104 29.628 29.700 0.054 0.000 0.748 80 E HN 0.320 nan 8.360 nan 0.000 0.449 81 E N -0.773 119.493 120.200 0.109 0.000 2.208 81 E HA -0.129 4.221 4.350 0.001 0.000 0.193 81 E C 2.006 178.686 176.600 0.133 0.000 0.988 81 E CA 0.531 56.997 56.400 0.111 0.000 0.828 81 E CB -0.277 29.495 29.700 0.121 0.000 0.763 81 E HN 0.317 nan 8.360 nan 0.000 0.478 82 F N 1.101 121.056 119.950 0.007 0.000 2.186 82 F HA -0.179 4.349 4.527 0.001 0.000 0.299 82 F C 2.487 178.286 175.800 -0.001 0.000 1.090 82 F CA 1.689 59.682 58.000 -0.012 0.000 1.307 82 F CB -0.209 38.770 39.000 -0.035 0.000 1.019 82 F HN 0.087 nan 8.300 nan 0.000 0.489 83 S N 0.637 116.461 115.700 0.208 0.000 2.383 83 S HA -0.182 4.288 4.470 0.001 0.000 0.227 83 S C 2.050 176.657 174.600 0.011 0.000 1.026 83 S CA 1.389 59.655 58.200 0.110 0.000 0.981 83 S CB -1.149 62.120 63.200 0.114 0.000 0.818 83 S HN 0.476 nan 8.310 nan 0.000 0.472 84 L N 1.022 122.255 121.223 0.017 0.000 2.017 84 L HA -0.093 4.247 4.340 0.001 0.000 0.208 84 L C 2.976 179.822 176.870 -0.040 0.000 1.073 84 L CA 1.863 56.703 54.840 -0.001 0.000 0.745 84 L CB -0.814 41.255 42.059 0.018 0.000 0.894 84 L HN 0.302 nan 8.230 nan 0.000 0.432 85 E N 0.312 120.466 120.200 -0.077 0.000 2.058 85 E HA -0.272 4.079 4.350 0.001 0.000 0.194 85 E C 2.023 178.524 176.600 -0.164 0.000 0.997 85 E CA 1.520 57.847 56.400 -0.121 0.000 0.801 85 E CB -0.229 29.362 29.700 -0.182 0.000 0.746 85 E HN 0.273 nan 8.360 nan 0.000 0.450 86 L N 1.207 122.285 121.223 -0.241 0.000 1.970 86 L HA -0.242 4.099 4.340 0.001 0.000 0.212 86 L C 2.046 178.860 176.870 -0.094 0.000 1.071 86 L CA 1.885 56.608 54.840 -0.196 0.000 0.751 86 L CB -0.339 41.613 42.059 -0.177 0.000 0.889 86 L HN 0.004 nan 8.230 nan 0.000 0.432 87 R N -0.249 120.216 120.500 -0.058 0.000 2.080 87 R HA -0.228 4.113 4.340 0.001 0.000 0.236 87 R C 2.222 178.503 176.300 -0.032 0.000 1.137 87 R CA 1.791 57.872 56.100 -0.031 0.000 0.943 87 R CB -1.346 28.947 30.300 -0.013 0.000 0.846 87 R HN 0.543 nan 8.270 nan 0.000 0.431 88 N N 1.183 119.862 118.700 -0.035 0.000 2.043 88 N HA -0.226 4.515 4.740 0.001 0.000 0.193 88 N C 1.877 177.366 175.510 -0.035 0.000 1.037 88 N CA 1.765 54.799 53.050 -0.027 0.000 0.851 88 N CB -0.231 38.242 38.487 -0.024 0.000 1.027 88 N HN 0.152 nan 8.380 nan 0.000 0.422 89 R N 0.271 120.739 120.500 -0.053 0.000 2.113 89 R HA -0.172 4.169 4.340 0.001 0.000 0.244 89 R C 0.915 177.186 176.300 -0.048 0.000 1.142 89 R CA 2.138 58.204 56.100 -0.056 0.000 0.953 89 R CB -0.497 29.755 30.300 -0.080 0.000 0.860 89 R HN 0.367 nan 8.270 nan 0.000 0.438 90 D N -0.076 120.296 120.400 -0.046 0.000 2.218 90 D HA -0.130 4.510 4.640 0.001 0.000 0.204 90 D C 2.055 178.335 176.300 -0.034 0.000 0.976 90 D CA 1.010 54.987 54.000 -0.037 0.000 0.853 90 D CB -0.121 40.661 40.800 -0.030 0.000 0.939 90 D HN 0.376 nan 8.370 nan 0.000 0.481 91 R N 0.729 121.211 120.500 -0.030 0.000 2.073 91 R HA -0.044 4.297 4.340 0.001 0.000 0.229 91 R C 2.217 178.494 176.300 -0.038 0.000 1.120 91 R CA 0.810 56.894 56.100 -0.026 0.000 0.967 91 R CB -0.048 30.243 30.300 -0.015 0.000 0.862 91 R HN 0.284 nan 8.270 nan 0.000 0.436 92 E N 0.278 120.454 120.200 -0.040 0.000 2.110 92 E HA -0.160 4.191 4.350 0.001 0.000 0.193 92 E C 2.027 178.581 176.600 -0.077 0.000 0.988 92 E CA 0.754 57.120 56.400 -0.056 0.000 0.804 92 E CB 0.013 29.687 29.700 -0.044 0.000 0.745 92 E HN 0.225 nan 8.360 nan 0.000 0.458 93 R N 1.185 121.647 120.500 -0.062 0.000 2.096 93 R HA -0.089 4.252 4.340 0.001 0.000 0.235 93 R C 2.051 178.308 176.300 -0.071 0.000 1.127 93 R CA 0.965 57.027 56.100 -0.064 0.000 0.968 93 R CB -0.308 29.963 30.300 -0.049 0.000 0.861 93 R HN 0.186 nan 8.270 nan 0.000 0.440 94 K N 0.676 121.038 120.400 -0.064 0.000 2.057 94 K HA -0.025 4.296 4.320 0.001 0.000 0.206 94 K C 2.273 178.819 176.600 -0.090 0.000 1.050 94 K CA 0.731 56.980 56.287 -0.062 0.000 0.935 94 K CB -0.169 32.304 32.500 -0.044 0.000 0.715 94 K HN 0.074 nan 8.250 nan 0.000 0.439 95 L N 1.092 122.248 121.223 -0.113 0.000 2.017 95 L HA -0.200 4.140 4.340 0.001 0.000 0.208 95 L C 2.295 179.013 176.870 -0.252 0.000 1.073 95 L CA 1.216 55.946 54.840 -0.184 0.000 0.745 95 L CB -0.175 41.764 42.059 -0.201 0.000 0.894 95 L HN 0.211 nan 8.230 nan 0.000 0.432 96 I N -0.375 120.066 120.570 -0.215 0.000 2.208 96 I HA -0.317 3.853 4.170 0.001 0.000 0.245 96 I C 2.363 178.386 176.117 -0.157 0.000 1.097 96 I CA 1.074 62.249 61.300 -0.208 0.000 1.363 96 I CB -0.235 37.677 38.000 -0.147 0.000 1.051 96 I HN 0.220 nan 8.210 nan 0.000 0.413 97 K N 0.574 120.904 120.400 -0.116 0.000 2.148 97 K HA -0.186 4.134 4.320 0.001 0.000 0.204 97 K C 1.973 178.522 176.600 -0.085 0.000 1.050 97 K CA 1.061 57.298 56.287 -0.085 0.000 0.942 97 K CB -0.352 32.111 32.500 -0.062 0.000 0.724 97 K HN 0.142 nan 8.250 nan 0.000 0.446 98 K N 1.687 122.022 120.400 -0.107 0.000 2.062 98 K HA 0.049 4.369 4.320 0.001 0.000 0.205 98 K C 1.973 178.510 176.600 -0.105 0.000 1.051 98 K CA 0.905 57.138 56.287 -0.091 0.000 0.941 98 K CB -0.291 32.151 32.500 -0.097 0.000 0.719 98 K HN 0.051 nan 8.250 nan 0.000 0.440 99 I N 0.562 121.022 120.570 -0.184 0.000 2.226 99 I HA -0.245 3.926 4.170 0.001 0.000 0.245 99 I C 2.089 178.144 176.117 -0.103 0.000 1.100 99 I CA 1.446 62.636 61.300 -0.182 0.000 1.374 99 I CB -0.308 37.501 38.000 -0.319 0.000 1.057 99 I HN 0.293 nan 8.210 nan 0.000 0.413 100 E N 0.907 121.047 120.200 -0.099 0.000 2.085 100 E HA -0.288 4.062 4.350 0.001 0.000 0.194 100 E C 2.177 178.751 176.600 -0.043 0.000 0.994 100 E CA 1.425 57.785 56.400 -0.066 0.000 0.801 100 E CB -0.039 29.624 29.700 -0.062 0.000 0.743 100 E HN 0.310 nan 8.360 nan 0.000 0.453 101 K N -0.050 120.328 120.400 -0.038 0.000 2.057 101 K HA -0.128 4.193 4.320 0.001 0.000 0.207 101 K C 1.922 178.525 176.600 0.005 0.000 1.049 101 K CA 1.696 57.974 56.287 -0.014 0.000 0.931 101 K CB -0.001 32.492 32.500 -0.011 0.000 0.714 101 K HN 0.031 nan 8.250 nan 0.000 0.440 102 T N 1.593 116.150 114.554 0.005 0.000 2.867 102 T HA -0.043 4.308 4.350 0.001 0.000 0.268 102 T C 1.666 176.361 174.700 -0.008 0.000 1.057 102 T CA 0.906 63.031 62.100 0.041 0.000 1.136 102 T CB -0.027 68.880 68.868 0.066 0.000 0.874 102 T HN 0.169 nan 8.240 nan 0.000 0.466 103 L N 0.243 121.440 121.223 -0.043 0.000 2.275 103 L HA -0.020 4.321 4.340 0.001 0.000 0.215 103 L C 2.434 179.277 176.870 -0.044 0.000 1.119 103 L CA 1.158 55.956 54.840 -0.070 0.000 0.790 103 L CB -0.269 41.753 42.059 -0.061 0.000 0.919 103 L HN 0.204 nan 8.230 nan 0.000 0.443 104 K N -0.282 120.109 120.400 -0.016 0.000 2.243 104 K HA -0.063 4.258 4.320 0.001 0.000 0.201 104 K C 1.987 178.601 176.600 0.024 0.000 1.051 104 K CA 0.603 56.889 56.287 -0.000 0.000 0.970 104 K CB 0.169 32.670 32.500 0.002 0.000 0.755 104 K HN 0.217 nan 8.250 nan 0.000 0.465 105 K N 0.461 120.891 120.400 0.049 0.000 2.097 105 K HA -0.066 4.255 4.320 0.001 0.000 0.205 105 K C 1.956 178.633 176.600 0.129 0.000 1.050 105 K CA 0.969 57.322 56.287 0.110 0.000 0.938 105 K CB 0.019 32.628 32.500 0.181 0.000 0.718 105 K HN -0.069 nan 8.250 nan 0.000 0.442 106 V N 1.814 121.752 119.914 0.039 0.000 2.270 106 V HA -0.235 3.885 4.120 0.001 0.000 0.245 106 V C 2.390 178.492 176.094 0.013 0.000 1.043 106 V CA 1.842 64.126 62.300 -0.028 0.000 1.014 106 V CB -0.417 31.263 31.823 -0.238 0.000 0.645 106 V HN 0.403 nan 8.190 nan 0.000 0.447 107 E N 0.299 120.497 120.200 -0.004 0.000 2.118 107 E HA -0.289 4.061 4.350 0.001 0.000 0.195 107 E C 1.427 178.042 176.600 0.024 0.000 0.992 107 E CA 1.775 58.177 56.400 0.004 0.000 0.804 107 E CB -0.097 29.601 29.700 -0.004 0.000 0.741 107 E HN 0.623 nan 8.360 nan 0.000 0.458 108 D N 0.307 120.729 120.400 0.037 0.000 2.349 108 D HA -0.020 4.620 4.640 0.001 0.000 0.224 108 D C -0.274 176.062 176.300 0.061 0.000 1.029 108 D CA 0.414 54.440 54.000 0.042 0.000 0.879 108 D CB 0.045 40.870 40.800 0.040 0.000 0.906 108 D HN 0.272 nan 8.370 nan 0.000 0.528 109 E N -0.147 120.105 120.200 0.087 0.000 2.637 109 E HA -0.240 4.110 4.350 0.001 0.000 0.265 109 E C -0.319 176.367 176.600 0.143 0.000 1.073 109 E CA 0.600 57.072 56.400 0.120 0.000 0.778 109 E CB -1.213 28.536 29.700 0.081 0.000 1.362 109 E HN 0.191 nan 8.360 nan 0.000 0.413 110 D N -0.277 120.222 120.400 0.165 0.000 2.670 110 D HA 0.153 4.793 4.640 0.001 0.000 0.255 110 D C -0.845 175.612 176.300 0.261 0.000 1.286 110 D CA -0.407 53.684 54.000 0.152 0.000 0.830 110 D CB 0.248 41.099 40.800 0.085 0.000 1.065 110 D HN 0.163 nan 8.370 nan 0.000 0.486 111 F N -0.225 119.816 119.950 0.152 0.000 2.422 111 F HA 0.557 5.085 4.527 0.001 0.000 0.333 111 F C 1.377 177.243 175.800 0.110 0.000 1.095 111 F CA 0.503 58.566 58.000 0.104 0.000 1.038 111 F CB 1.658 40.673 39.000 0.026 0.000 1.156 111 F HN 0.070 nan 8.300 nan 0.000 0.483 112 G N 2.908 111.063 108.800 -1.075 0.000 2.179 112 G HA2 -0.233 3.727 3.960 0.001 0.000 0.220 112 G HA3 -0.233 3.727 3.960 0.001 0.000 0.220 112 G C -0.796 173.719 174.900 -0.641 0.000 0.990 112 G CA -0.001 44.470 45.100 -1.048 0.000 0.646 112 G HN 0.695 nan 8.290 nan 0.000 0.517 113 Y N -0.416 119.783 120.300 -0.168 0.000 2.562 113 Y HA 0.672 5.222 4.550 0.001 0.000 0.343 113 Y C 1.065 176.910 175.900 -0.091 0.000 1.025 113 Y CA -1.255 56.791 58.100 -0.089 0.000 1.082 113 Y CB 0.997 39.433 38.460 -0.039 0.000 1.264 113 Y HN 0.385 nan 8.280 nan 0.000 0.478 114 C N 1.971 121.313 119.300 0.069 0.000 2.653 114 C HA 0.085 4.546 4.460 0.001 0.000 0.421 114 C C 1.772 176.786 174.990 0.041 0.000 1.334 114 C CA 0.026 59.058 59.018 0.024 0.000 1.885 114 C CB -0.229 27.513 27.740 0.004 0.000 2.645 114 C HN 1.048 nan 8.230 nan 0.000 0.601 115 E N 2.104 122.319 120.200 0.026 0.000 2.285 115 E HA -0.034 4.317 4.350 0.001 0.000 0.194 115 E C 2.168 178.776 176.600 0.013 0.000 0.997 115 E CA 1.340 57.754 56.400 0.024 0.000 0.845 115 E CB 0.167 29.880 29.700 0.022 0.000 0.782 115 E HN 0.827 nan 8.360 nan 0.000 0.491 116 S N -1.119 114.587 115.700 0.009 0.000 2.341 116 S HA -0.007 4.464 4.470 0.001 0.000 0.216 116 S C 0.905 175.506 174.600 0.002 0.000 1.034 116 S CA 0.587 58.790 58.200 0.004 0.000 0.964 116 S CB -0.242 62.959 63.200 0.002 0.000 0.882 116 S HN 0.487 nan 8.310 nan 0.000 0.469 117 C N 0.652 119.954 119.300 0.003 0.000 2.454 117 C HA 0.886 5.347 4.460 0.001 0.000 0.336 117 C C 1.952 176.947 174.990 0.010 0.000 1.189 117 C CA -0.340 58.678 59.018 0.000 0.000 1.877 117 C CB 0.525 28.263 27.740 -0.004 0.000 2.348 117 C HN 0.504 nan 8.230 nan 0.000 0.508 118 G N 1.585 110.388 108.800 0.005 0.000 2.535 118 G HA2 0.072 4.033 3.960 0.001 0.000 0.218 118 G HA3 0.072 4.033 3.960 0.001 0.000 0.218 118 G C 0.657 175.603 174.900 0.077 0.000 1.122 118 G CA 0.513 45.623 45.100 0.017 0.000 0.769 118 G HN 0.895 nan 8.290 nan 0.000 0.549 119 V N 1.019 120.956 119.914 0.039 0.000 2.975 119 V HA -0.077 4.043 4.120 0.001 0.000 0.300 119 V C 0.556 176.660 176.094 0.016 0.000 1.186 119 V CA 0.500 62.809 62.300 0.014 0.000 1.311 119 V CB 0.563 32.367 31.823 -0.031 0.000 0.917 119 V HN 0.504 nan 8.190 nan 0.000 0.512 120 E N 4.221 124.339 120.200 -0.136 0.000 2.331 120 E HA 0.418 4.768 4.350 0.001 0.000 0.272 120 E C -0.548 175.849 176.600 -0.339 0.000 1.036 120 E CA -0.409 55.725 56.400 -0.443 0.000 0.864 120 E CB 1.191 30.256 29.700 -1.058 0.000 1.035 120 E HN 0.477 nan 8.360 nan 0.000 0.408 121 I N 1.754 122.147 120.570 -0.295 0.000 2.472 121 I HA 0.166 4.337 4.170 0.001 0.000 0.290 121 I C 1.111 177.136 176.117 -0.153 0.000 1.016 121 I CA -0.562 60.621 61.300 -0.193 0.000 1.348 121 I CB 0.993 38.876 38.000 -0.196 0.000 1.417 121 I HN 0.574 nan 8.210 nan 0.000 0.521 122 G N 4.550 113.292 108.800 -0.096 0.000 2.464 122 G HA2 0.074 4.035 3.960 0.001 0.000 0.231 122 G HA3 0.074 4.035 3.960 0.001 0.000 0.231 122 G C 0.887 175.803 174.900 0.027 0.000 1.267 122 G CA -0.217 44.867 45.100 -0.026 0.000 0.863 122 G HN 0.700 nan 8.290 nan 0.000 0.559 123 I N 0.998 121.648 120.570 0.134 0.000 2.202 123 I HA -0.129 4.042 4.170 0.001 0.000 0.242 123 I C 2.936 179.218 176.117 0.275 0.000 1.091 123 I CA 0.945 62.386 61.300 0.235 0.000 1.368 123 I CB -0.112 38.064 38.000 0.293 0.000 1.058 123 I HN 0.509 nan 8.210 nan 0.000 0.410 124 R N 0.226 120.837 120.500 0.184 0.000 2.148 124 R HA -0.154 4.187 4.340 0.001 0.000 0.227 124 R C 2.314 178.685 176.300 0.118 0.000 1.103 124 R CA 0.881 57.076 56.100 0.159 0.000 0.983 124 R CB -0.350 30.012 30.300 0.103 0.000 0.874 124 R HN 0.365 nan 8.270 nan 0.000 0.451 125 R N 1.021 121.563 120.500 0.069 0.000 2.090 125 R HA -0.028 4.313 4.340 0.001 0.000 0.228 125 R C 2.094 178.410 176.300 0.027 0.000 1.110 125 R CA 0.930 57.048 56.100 0.029 0.000 0.973 125 R CB -0.147 30.148 30.300 -0.009 0.000 0.869 125 R HN 0.139 nan 8.270 nan 0.000 0.440 126 L N 0.546 121.766 121.223 -0.005 0.000 2.217 126 L HA -0.070 4.271 4.340 0.001 0.000 0.211 126 L C 1.960 178.945 176.870 0.192 0.000 1.107 126 L CA 1.168 55.968 54.840 -0.067 0.000 0.783 126 L CB -0.240 41.501 42.059 -0.531 0.000 0.919 126 L HN 0.319 nan 8.230 nan 0.000 0.442 127 E N 0.019 120.431 120.200 0.354 0.000 2.274 127 E HA -0.130 4.220 4.350 0.001 0.000 0.194 127 E C 2.198 178.878 176.600 0.132 0.000 0.996 127 E CA 0.854 57.480 56.400 0.378 0.000 0.840 127 E CB 0.057 29.960 29.700 0.338 0.000 0.772 127 E HN 0.498 nan 8.360 nan 0.000 0.491 128 A N 1.202 124.069 122.820 0.078 0.000 1.855 128 A HA 0.021 4.342 4.320 0.001 0.000 0.213 128 A C 1.329 178.881 177.584 -0.054 0.000 1.195 128 A CA 0.697 52.732 52.037 -0.003 0.000 0.610 128 A CB 0.343 19.349 19.000 0.008 0.000 0.837 128 A HN -0.059 nan 8.150 nan 0.000 0.444 129 R N -0.399 120.103 120.500 0.004 0.000 2.629 129 R HA 0.222 4.562 4.340 0.001 0.000 0.275 129 R C -2.558 173.818 176.300 0.126 0.000 1.719 129 R CA -1.576 54.545 56.100 0.035 0.000 1.472 129 R CB 1.053 31.394 30.300 0.069 0.000 1.237 129 R HN 0.328 nan 8.270 nan 0.000 0.589 130 P HA -0.089 nan 4.420 nan 0.000 0.226 130 P C 0.495 178.007 177.300 0.353 0.000 1.146 130 P CA 1.076 64.352 63.100 0.293 0.000 0.773 130 P CB 0.306 32.226 31.700 0.366 0.000 0.772 131 T N -0.774 113.994 114.554 0.357 0.000 3.107 131 T HA 0.296 4.647 4.350 0.001 0.000 0.249 131 T C 1.013 175.816 174.700 0.172 0.000 1.096 131 T CA -0.089 62.175 62.100 0.274 0.000 1.012 131 T CB -0.241 68.789 68.868 0.270 0.000 0.977 131 T HN 0.134 nan 8.240 nan 0.000 0.527 132 A N 1.511 124.409 122.820 0.129 0.000 2.567 132 A HA 0.150 4.471 4.320 0.001 0.000 0.240 132 A C 0.691 178.292 177.584 0.028 0.000 1.053 132 A CA 0.025 52.095 52.037 0.056 0.000 0.755 132 A CB 0.030 19.035 19.000 0.008 0.000 0.978 132 A HN 0.263 nan 8.150 nan 0.000 0.507 133 D N 0.755 121.171 120.400 0.028 0.000 2.380 133 D HA 0.237 4.877 4.640 0.001 0.000 0.212 133 D C 0.152 176.456 176.300 0.006 0.000 1.021 133 D CA 0.568 54.581 54.000 0.022 0.000 0.884 133 D CB 0.124 40.942 40.800 0.029 0.000 1.001 133 D HN 0.550 nan 8.370 nan 0.000 0.506 134 L N 0.589 121.812 121.223 0.000 0.000 2.319 134 L HA 0.510 4.851 4.340 0.001 0.000 0.267 134 L C 0.118 176.976 176.870 -0.020 0.000 1.011 134 L CA -1.398 53.439 54.840 -0.006 0.000 0.818 134 L CB 1.740 43.800 42.059 0.001 0.000 1.316 134 L HN 0.051 nan 8.230 nan 0.000 0.432 135 C N -0.525 118.761 119.300 -0.024 0.000 2.500 135 C HA 0.425 4.885 4.460 0.001 0.000 0.367 135 C C 1.868 176.843 174.990 -0.025 0.000 1.283 135 C CA -0.644 58.352 59.018 -0.037 0.000 2.456 135 C CB 0.225 27.940 27.740 -0.042 0.000 2.457 135 C HN 0.776 nan 8.230 nan 0.000 0.632 136 I N 1.441 121.994 120.570 -0.028 0.000 2.248 136 I HA -0.171 3.999 4.170 0.001 0.000 0.248 136 I C 2.144 178.252 176.117 -0.015 0.000 1.107 136 I CA 1.755 63.044 61.300 -0.018 0.000 1.373 136 I CB -0.902 37.087 38.000 -0.019 0.000 1.055 136 I HN 0.678 nan 8.210 nan 0.000 0.418 137 D N 0.382 120.772 120.400 -0.018 0.000 2.084 137 D HA -0.150 4.491 4.640 0.001 0.000 0.194 137 D C 2.324 178.618 176.300 -0.010 0.000 0.990 137 D CA 1.772 55.763 54.000 -0.014 0.000 0.826 137 D CB -0.475 40.315 40.800 -0.017 0.000 0.971 137 D HN 0.395 nan 8.370 nan 0.000 0.453 138 C N 1.220 120.514 119.300 -0.010 0.000 2.425 138 C HA -0.071 4.390 4.460 0.001 0.000 0.277 138 C C 2.580 177.568 174.990 -0.004 0.000 1.280 138 C CA 0.137 59.151 59.018 -0.006 0.000 1.744 138 C CB -0.616 27.120 27.740 -0.006 0.000 1.989 138 C HN 0.352 nan 8.230 nan 0.000 0.491 139 K N 0.688 121.086 120.400 -0.004 0.000 2.026 139 K HA -0.163 4.158 4.320 0.001 0.000 0.208 139 K C 1.900 178.500 176.600 0.000 0.000 1.048 139 K CA 1.965 58.252 56.287 -0.000 0.000 0.929 139 K CB -0.316 32.183 32.500 -0.000 0.000 0.713 139 K HN 0.461 nan 8.250 nan 0.000 0.439 140 T N 2.318 116.870 114.554 -0.002 0.000 2.777 140 T HA -0.156 4.195 4.350 0.001 0.000 0.266 140 T C 1.759 176.458 174.700 -0.001 0.000 1.040 140 T CA 1.272 63.371 62.100 -0.001 0.000 1.141 140 T CB -0.259 68.607 68.868 -0.003 0.000 0.868 140 T HN 0.246 nan 8.240 nan 0.000 0.444 141 L N 1.781 123.003 121.223 -0.002 0.000 2.042 141 L HA 0.025 4.365 4.340 0.001 0.000 0.210 141 L C 2.557 179.427 176.870 -0.000 0.000 1.076 141 L CA 2.007 56.846 54.840 -0.002 0.000 0.749 141 L CB -1.030 41.027 42.059 -0.003 0.000 0.893 141 L HN 0.202 nan 8.230 nan 0.000 0.432 142 A N -0.477 122.343 122.820 0.000 0.000 1.902 142 A HA -0.214 4.107 4.320 0.001 0.000 0.217 142 A C 2.149 179.735 177.584 0.003 0.000 1.181 142 A CA 1.834 53.872 52.037 0.002 0.000 0.623 142 A CB -0.684 18.318 19.000 0.003 0.000 0.818 142 A HN 0.674 nan 8.150 nan 0.000 0.443 143 E N -0.299 119.903 120.200 0.003 0.000 2.106 143 E HA -0.142 4.209 4.350 0.001 0.000 0.192 143 E C 1.838 178.439 176.600 0.003 0.000 0.984 143 E CA 0.994 57.396 56.400 0.004 0.000 0.806 143 E CB -0.223 29.479 29.700 0.004 0.000 0.750 143 E HN 0.558 nan 8.360 nan 0.000 0.458 144 I N 1.155 121.726 120.570 0.002 0.000 2.202 144 I HA -0.201 3.969 4.170 0.001 0.000 0.242 144 I C 2.335 178.453 176.117 0.001 0.000 1.091 144 I CA 1.260 62.561 61.300 0.001 0.000 1.368 144 I CB -1.074 36.926 38.000 0.000 0.000 1.058 144 I HN 0.087 nan 8.210 nan 0.000 0.410 145 R N 0.538 121.039 120.500 0.001 0.000 2.103 145 R HA -0.185 4.156 4.340 0.001 0.000 0.242 145 R C 2.140 178.441 176.300 0.002 0.000 1.142 145 R CA 1.109 57.210 56.100 0.001 0.000 0.960 145 R CB -0.301 30.000 30.300 0.001 0.000 0.858 145 R HN 0.462 nan 8.270 nan 0.000 0.439 146 E N 1.220 121.422 120.200 0.002 0.000 2.021 146 E HA -0.226 4.124 4.350 0.001 0.000 0.200 146 E C 1.910 178.512 176.600 0.003 0.000 1.015 146 E CA 1.605 58.007 56.400 0.003 0.000 0.824 146 E CB -0.064 29.638 29.700 0.004 0.000 0.762 146 E HN 0.288 nan 8.360 nan 0.000 0.454 147 K N 0.209 120.611 120.400 0.003 0.000 2.160 147 K HA -0.218 4.102 4.320 0.001 0.000 0.206 147 K C 2.289 178.890 176.600 0.002 0.000 1.047 147 K CA 1.454 57.742 56.287 0.003 0.000 0.930 147 K CB -0.073 32.428 32.500 0.002 0.000 0.720 147 K HN 0.053 nan 8.250 nan 0.000 0.450 148 Q N -0.349 119.452 119.800 0.002 0.000 2.165 148 Q HA 0.132 4.473 4.340 0.001 0.000 0.197 148 Q C 1.842 177.842 176.000 0.002 0.000 0.952 148 Q CA 0.867 56.670 55.803 0.001 0.000 0.848 148 Q CB 0.316 29.055 28.738 0.001 0.000 0.931 148 Q HN 0.230 nan 8.270 nan 0.000 0.470 149 M N -0.632 118.969 119.600 0.002 0.000 2.394 149 M HA 0.007 4.487 4.480 0.001 0.000 0.264 149 M C 1.739 178.040 176.300 0.002 0.000 1.073 149 M CA 0.932 56.233 55.300 0.002 0.000 1.111 149 M CB -0.005 32.596 32.600 0.002 0.000 1.401 149 M HN 0.228 nan 8.290 nan 0.000 0.448 150 A N 0.679 123.500 122.820 0.002 0.000 1.908 150 A HA 0.348 4.668 4.320 0.001 0.000 0.217 150 A C 1.528 179.113 177.584 0.002 0.000 1.378 150 A CA 0.825 52.863 52.037 0.003 0.000 0.613 150 A CB -1.312 17.690 19.000 0.003 0.000 1.053 150 A HN 0.408 nan 8.150 nan 0.000 0.484 151 G N 0.000 108.801 108.800 0.002 0.000 5.446 151 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 151 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 151 G CA 0.000 45.101 45.100 0.002 0.000 0.502 151 G HN 0.000 nan 8.290 nan 0.000 0.925