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 2z3f_1_A DATA FIRST_RESID 2 DATA SEQUENCE SIVNILSVNV LNNPAKFSDP YKFEITFECL EPLKSDLEWK LTYVGSATSQ DATA SEQUENCE SYDQILDTLL VGPIPIGINK FVFEADPPNI DLLPQLSDVL GVTVILLSCA DATA SEQUENCE YEDNEFVRVG YYVNNEMEGL NLQEMDDAEI KKVKVDISKV WRSILAEKPR DATA SEQUENCE VTRFNIQWDN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.427 174.600 -0.288 0.000 1.055 2 S CA 0.000 58.159 58.200 -0.068 0.000 1.107 2 S CB 0.000 63.183 63.200 -0.028 0.000 0.593 3 I N 1.534 121.693 120.570 -0.685 0.000 2.676 3 I HA 0.180 4.350 4.170 0.000 0.000 0.259 3 I C 0.651 176.325 176.117 -0.739 0.000 1.194 3 I CA 1.035 61.782 61.300 -0.921 0.000 1.473 3 I CB -0.379 36.561 38.000 -1.766 0.000 1.096 3 I HN 0.255 nan 8.210 nan 0.000 0.443 4 V N 2.204 121.722 119.914 -0.660 0.000 2.588 4 V HA 0.434 4.554 4.120 0.000 0.000 0.304 4 V C -0.426 175.708 176.094 0.067 0.000 1.042 4 V CA -0.872 61.297 62.300 -0.219 0.000 0.877 4 V CB 2.390 34.070 31.823 -0.237 0.000 0.996 4 V HN 0.189 nan 8.190 nan 0.000 0.425 5 N N 3.686 122.498 118.700 0.186 0.000 2.258 5 N HA 0.601 5.341 4.740 0.000 0.000 0.299 5 N C -1.034 174.669 175.510 0.322 0.000 1.047 5 N CA -0.461 52.721 53.050 0.221 0.000 0.814 5 N CB 2.894 41.456 38.487 0.125 0.000 1.413 5 N HN 0.523 nan 8.380 nan 0.000 0.478 6 I N 2.509 123.267 120.570 0.314 0.000 2.325 6 I HA 0.180 4.350 4.170 0.000 0.000 0.291 6 I C 1.352 177.601 176.117 0.221 0.000 1.019 6 I CA -0.291 61.214 61.300 0.341 0.000 1.302 6 I CB 1.106 39.315 38.000 0.348 0.000 1.401 6 I HN 0.376 nan 8.210 nan 0.000 0.485 7 L N 4.509 125.849 121.223 0.195 0.000 2.316 7 L HA 0.170 4.510 4.340 0.000 0.000 0.207 7 L C 0.606 177.539 176.870 0.107 0.000 1.070 7 L CA 0.380 55.293 54.840 0.122 0.000 0.820 7 L CB -0.040 42.072 42.059 0.089 0.000 0.992 7 L HN 0.721 nan 8.230 nan 0.000 0.466 8 S N -0.590 115.179 115.700 0.116 0.000 2.533 8 S HA 0.566 5.036 4.470 0.000 0.000 0.271 8 S C -1.029 173.632 174.600 0.102 0.000 1.143 8 S CA -0.731 57.529 58.200 0.099 0.000 0.891 8 S CB 2.342 65.582 63.200 0.066 0.000 1.105 8 S HN -0.068 nan 8.310 nan 0.000 0.468 9 V N 1.543 121.534 119.914 0.127 0.000 2.588 9 V HA 0.865 4.985 4.120 0.000 0.000 0.304 9 V C -1.456 174.711 176.094 0.122 0.000 1.042 9 V CA -0.529 61.844 62.300 0.123 0.000 0.877 9 V CB 1.627 33.550 31.823 0.165 0.000 0.996 9 V HN 1.119 nan 8.190 nan 0.000 0.425 10 N N 4.688 123.433 118.700 0.075 0.000 2.399 10 N HA 0.511 5.251 4.740 0.000 0.000 0.284 10 N C -1.282 174.208 175.510 -0.034 0.000 1.025 10 N CA -0.446 52.618 53.050 0.023 0.000 0.885 10 N CB 2.249 40.739 38.487 0.005 0.000 1.339 10 N HN 0.590 nan 8.380 nan 0.000 0.487 11 V N 5.569 125.421 119.914 -0.102 0.000 2.427 11 V HA 0.132 4.252 4.120 0.000 0.000 0.268 11 V C 1.649 177.633 176.094 -0.185 0.000 1.046 11 V CA -0.283 61.859 62.300 -0.264 0.000 0.970 11 V CB 0.502 32.142 31.823 -0.303 0.000 1.001 11 V HN 0.737 nan 8.190 nan 0.000 0.476 12 L N 3.841 124.947 121.223 -0.195 0.000 2.072 12 L HA 0.013 4.354 4.340 0.000 0.000 0.205 12 L C 1.131 177.936 176.870 -0.107 0.000 1.079 12 L CA 0.835 55.602 54.840 -0.122 0.000 0.752 12 L CB -0.167 41.828 42.059 -0.107 0.000 0.906 12 L HN 0.857 nan 8.230 nan 0.000 0.436 13 N N 0.407 119.022 118.700 -0.142 0.000 2.699 13 N HA 0.154 4.894 4.740 0.000 0.000 0.232 13 N C -1.191 174.263 175.510 -0.093 0.000 1.027 13 N CA -0.150 52.836 53.050 -0.106 0.000 0.920 13 N CB 0.836 39.244 38.487 -0.131 0.000 1.148 13 N HN 0.040 nan 8.380 nan 0.000 0.509 14 N N 2.005 120.683 118.700 -0.036 0.000 2.397 14 N HA 0.457 5.197 4.740 0.000 0.000 0.291 14 N C -2.528 173.014 175.510 0.053 0.000 1.065 14 N CA -0.897 52.154 53.050 0.001 0.000 0.884 14 N CB 2.092 40.562 38.487 -0.029 0.000 1.551 14 N HN 0.345 nan 8.380 nan 0.000 0.487 15 P HA 0.665 nan 4.420 nan 0.000 0.279 15 P C -1.445 176.039 177.300 0.305 0.000 1.282 15 P CA -0.618 62.612 63.100 0.217 0.000 0.788 15 P CB 0.944 32.821 31.700 0.295 0.000 1.139 16 A N -0.622 122.350 122.820 0.252 0.000 2.604 16 A HA 0.433 4.753 4.320 0.000 0.000 0.295 16 A C -0.732 176.435 177.584 -0.695 0.000 1.067 16 A CA -0.886 51.026 52.037 -0.208 0.000 0.683 16 A CB 0.953 19.792 19.000 -0.267 0.000 1.281 16 A HN 0.450 nan 8.150 nan 0.000 0.407 17 K N 0.516 120.141 120.400 -1.293 0.000 2.485 17 K HA 0.064 4.384 4.320 0.000 0.000 0.277 17 K C 0.739 177.016 176.600 -0.538 0.000 0.990 17 K CA 0.181 55.775 56.287 -1.155 0.000 0.994 17 K CB 0.139 32.112 32.500 -0.878 0.000 0.906 17 K HN 0.657 nan 8.250 nan 0.000 0.488 18 F N 2.597 122.276 119.950 -0.452 0.000 2.111 18 F HA -0.326 4.201 4.527 0.000 0.000 0.300 18 F C 1.969 177.583 175.800 -0.309 0.000 1.088 18 F CA 2.303 60.137 58.000 -0.276 0.000 1.243 18 F CB -0.013 38.886 39.000 -0.169 0.000 0.996 18 F HN 0.573 nan 8.300 nan 0.000 0.483 19 S N -1.524 114.089 115.700 -0.144 0.000 2.577 19 S HA 0.133 4.603 4.470 0.000 0.000 0.219 19 S C 0.029 174.461 174.600 -0.281 0.000 0.962 19 S CA -0.540 57.555 58.200 -0.175 0.000 0.921 19 S CB -0.508 62.682 63.200 -0.017 0.000 0.789 19 S HN 0.165 nan 8.310 nan 0.000 0.497 20 D N 3.805 123.972 120.400 -0.389 0.000 2.304 20 D HA 0.408 5.048 4.640 0.000 0.000 0.247 20 D C -2.499 173.534 176.300 -0.445 0.000 1.089 20 D CA -1.574 52.206 54.000 -0.367 0.000 0.910 20 D CB 0.801 41.365 40.800 -0.393 0.000 1.199 20 D HN 0.161 nan 8.370 nan 0.000 0.426 21 P HA 0.053 nan 4.420 nan 0.000 0.270 21 P C -0.727 176.336 177.300 -0.395 0.000 1.223 21 P CA 0.039 62.959 63.100 -0.300 0.000 0.785 21 P CB 0.216 31.834 31.700 -0.137 0.000 0.923 22 Y N 0.502 120.665 120.300 -0.230 0.000 2.313 22 Y HA 0.310 4.860 4.550 0.000 0.000 0.332 22 Y C 1.064 176.766 175.900 -0.330 0.000 1.071 22 Y CA 0.232 58.136 58.100 -0.328 0.000 1.169 22 Y CB 0.980 39.295 38.460 -0.243 0.000 1.192 22 Y HN 0.048 nan 8.280 nan 0.000 0.487 23 K N 4.755 124.973 120.400 -0.303 0.000 2.483 23 K HA 0.409 4.729 4.320 0.000 0.000 0.256 23 K C -1.682 174.701 176.600 -0.362 0.000 0.961 23 K CA -0.469 55.688 56.287 -0.216 0.000 0.873 23 K CB 1.064 33.473 32.500 -0.152 0.000 1.107 23 K HN 0.425 nan 8.250 nan 0.000 0.432 24 F N 1.370 121.258 119.950 -0.102 0.000 2.458 24 F HA 0.241 4.768 4.527 0.000 0.000 0.336 24 F C 0.531 176.217 175.800 -0.190 0.000 1.114 24 F CA -0.748 57.165 58.000 -0.145 0.000 0.987 24 F CB 1.675 40.575 39.000 -0.167 0.000 1.130 24 F HN 0.399 nan 8.300 nan 0.000 0.458 25 E N 4.675 124.854 120.200 -0.035 0.000 2.055 25 E HA 0.461 4.811 4.350 0.000 0.000 0.274 25 E C -1.087 175.408 176.600 -0.175 0.000 0.949 25 E CA -0.287 56.034 56.400 -0.131 0.000 0.775 25 E CB 0.683 30.338 29.700 -0.075 0.000 1.097 25 E HN 0.550 nan 8.360 nan 0.000 0.404 26 I N 3.248 123.564 120.570 -0.423 0.000 2.412 26 I HA 0.277 4.447 4.170 0.000 0.000 0.296 26 I C -0.185 175.838 176.117 -0.156 0.000 0.987 26 I CA -0.487 60.587 61.300 -0.376 0.000 1.180 26 I CB 2.183 39.690 38.000 -0.821 0.000 1.340 26 I HN 0.357 nan 8.210 nan 0.000 0.455 27 T N 6.509 121.094 114.554 0.052 0.000 2.841 27 T HA 0.649 4.999 4.350 0.000 0.000 0.285 27 T C -0.744 174.109 174.700 0.256 0.000 0.991 27 T CA -0.428 61.733 62.100 0.102 0.000 0.966 27 T CB 0.941 69.824 68.868 0.025 0.000 0.962 27 T HN 0.408 nan 8.240 nan 0.000 0.438 28 F N 0.339 120.394 119.950 0.175 0.000 2.629 28 F HA 0.869 5.396 4.527 0.000 0.000 0.316 28 F C -0.665 175.219 175.800 0.139 0.000 1.081 28 F CA -1.285 56.840 58.000 0.208 0.000 0.954 28 F CB 1.616 40.829 39.000 0.355 0.000 1.337 28 F HN 0.470 nan 8.300 nan 0.000 0.474 29 E N 1.049 121.390 120.200 0.234 0.000 2.266 29 E HA 0.607 4.957 4.350 0.000 0.000 0.268 29 E C -2.082 174.614 176.600 0.159 0.000 0.879 29 E CA -0.767 55.683 56.400 0.083 0.000 0.762 29 E CB 2.256 31.978 29.700 0.038 0.000 1.199 29 E HN 0.995 nan 8.360 nan 0.000 0.422 30 C N 5.333 124.678 119.300 0.074 0.000 2.701 30 C HA 0.425 4.885 4.460 0.000 0.000 0.336 30 C C 0.339 175.298 174.990 -0.051 0.000 1.123 30 C CA -0.480 58.541 59.018 0.006 0.000 1.326 30 C CB 0.246 28.048 27.740 0.104 0.000 1.833 30 C HN 0.987 nan 8.230 nan 0.000 0.473 31 L N 3.391 124.547 121.223 -0.112 0.000 2.585 31 L HA 0.253 4.593 4.340 0.000 0.000 0.226 31 L C 0.994 177.811 176.870 -0.089 0.000 1.113 31 L CA 0.444 55.230 54.840 -0.091 0.000 0.876 31 L CB -0.157 41.846 42.059 -0.092 0.000 1.072 31 L HN 0.757 nan 8.230 nan 0.000 0.468 32 E N 0.372 120.501 120.200 -0.117 0.000 2.263 32 E HA 0.393 4.743 4.350 0.000 0.000 0.264 32 E C -2.612 173.957 176.600 -0.052 0.000 0.923 32 E CA -2.594 53.754 56.400 -0.087 0.000 0.802 32 E CB 1.297 30.931 29.700 -0.110 0.000 1.228 32 E HN -0.214 nan 8.360 nan 0.000 0.417 33 P HA 0.198 nan 4.420 nan 0.000 0.262 33 P C -0.300 177.022 177.300 0.037 0.000 1.620 33 P CA -0.288 62.822 63.100 0.016 0.000 1.089 33 P CB 0.166 31.878 31.700 0.020 0.000 1.601 34 L N 3.127 124.381 121.223 0.051 0.000 2.506 34 L HA 0.041 4.381 4.340 0.000 0.000 0.281 34 L C 1.989 178.963 176.870 0.173 0.000 1.228 34 L CA 0.106 55.015 54.840 0.116 0.000 0.850 34 L CB 0.166 42.302 42.059 0.128 0.000 1.110 34 L HN 0.268 nan 8.230 nan 0.000 0.496 35 K N 0.695 121.225 120.400 0.217 0.000 2.097 35 K HA -0.020 4.300 4.320 0.000 0.000 0.205 35 K C 0.451 177.125 176.600 0.124 0.000 1.050 35 K CA 0.819 57.194 56.287 0.147 0.000 0.938 35 K CB 0.043 32.613 32.500 0.117 0.000 0.718 35 K HN 0.575 nan 8.250 nan 0.000 0.442 36 S N 0.424 116.233 115.700 0.182 0.000 2.704 36 S HA 0.208 4.678 4.470 0.000 0.000 0.305 36 S C -0.595 174.083 174.600 0.130 0.000 1.107 36 S CA -0.989 57.217 58.200 0.010 0.000 0.993 36 S CB 1.435 64.418 63.200 -0.362 0.000 1.110 36 S HN 0.034 nan 8.310 nan 0.000 0.534 37 D N 1.154 121.563 120.400 0.016 0.000 2.368 37 D HA 0.246 4.886 4.640 0.000 0.000 0.240 37 D C -0.228 176.129 176.300 0.095 0.000 1.169 37 D CA 0.088 54.116 54.000 0.047 0.000 0.906 37 D CB 0.365 41.157 40.800 -0.013 0.000 1.187 37 D HN 0.268 nan 8.370 nan 0.000 0.435 38 L N 1.450 122.730 121.223 0.096 0.000 2.305 38 L HA 0.208 4.548 4.340 0.000 0.000 0.281 38 L C 0.515 177.335 176.870 -0.082 0.000 1.085 38 L CA -0.209 54.657 54.840 0.044 0.000 0.813 38 L CB 0.550 42.600 42.059 -0.015 0.000 1.157 38 L HN 0.164 nan 8.230 nan 0.000 0.436 39 E N 2.887 122.987 120.200 -0.166 0.000 2.035 39 E HA 0.208 4.558 4.350 0.000 0.000 0.271 39 E C -1.377 175.072 176.600 -0.253 0.000 0.953 39 E CA -0.298 56.009 56.400 -0.156 0.000 0.777 39 E CB 0.737 30.363 29.700 -0.123 0.000 1.104 39 E HN 0.302 nan 8.360 nan 0.000 0.408 40 W N 2.557 123.758 121.300 -0.165 0.000 2.448 40 W HA 0.480 5.140 4.660 0.000 0.000 0.339 40 W C 0.230 176.717 176.519 -0.054 0.000 1.124 40 W CA -0.549 56.711 57.345 -0.143 0.000 1.262 40 W CB 1.164 30.479 29.460 -0.241 0.000 1.251 40 W HN 0.192 nan 8.180 nan 0.000 0.597 41 K N 1.762 122.403 120.400 0.401 0.000 2.523 41 K HA 0.630 4.950 4.320 0.000 0.000 0.257 41 K C -2.257 174.566 176.600 0.373 0.000 0.932 41 K CA -0.931 55.562 56.287 0.342 0.000 0.812 41 K CB 1.825 34.402 32.500 0.128 0.000 1.326 41 K HN 0.457 nan 8.250 nan 0.000 0.433 42 L N 2.175 123.545 121.223 0.245 0.000 2.409 42 L HA 0.550 4.890 4.340 0.000 0.000 0.272 42 L C -1.498 175.370 176.870 -0.003 0.000 0.980 42 L CA 0.111 54.956 54.840 0.008 0.000 0.826 42 L CB 2.351 44.263 42.059 -0.245 0.000 1.268 42 L HN 0.641 nan 8.230 nan 0.000 0.407 43 T N 3.915 118.458 114.554 -0.018 0.000 2.841 43 T HA 0.307 4.657 4.350 0.000 0.000 0.285 43 T C -1.375 173.347 174.700 0.037 0.000 0.991 43 T CA -0.179 61.936 62.100 0.025 0.000 0.966 43 T CB 0.731 69.611 68.868 0.021 0.000 0.962 43 T HN 0.372 nan 8.240 nan 0.000 0.438 44 Y N 3.753 124.031 120.300 -0.037 0.000 2.327 44 Y HA 0.508 5.058 4.550 0.000 0.000 0.336 44 Y C -0.404 175.521 175.900 0.041 0.000 1.035 44 Y CA -0.685 57.410 58.100 -0.008 0.000 1.165 44 Y CB 0.673 39.148 38.460 0.025 0.000 1.181 44 Y HN 0.367 nan 8.280 nan 0.000 0.494 45 V N 8.107 127.780 119.914 -0.401 0.000 2.339 45 V HA 0.180 4.300 4.120 0.000 0.000 0.261 45 V C 1.008 176.904 176.094 -0.329 0.000 1.058 45 V CA 0.648 62.804 62.300 -0.240 0.000 0.897 45 V CB 0.534 32.263 31.823 -0.157 0.000 1.052 45 V HN 1.137 nan 8.190 nan 0.000 0.480 46 G N 3.399 112.194 108.800 -0.008 0.000 2.430 46 G HA2 -0.043 3.917 3.960 0.000 0.000 0.216 46 G HA3 -0.043 3.917 3.960 0.000 0.000 0.216 46 G C 0.739 175.671 174.900 0.052 0.000 1.146 46 G CA 0.742 45.935 45.100 0.155 0.000 0.793 46 G HN 0.651 nan 8.290 nan 0.000 0.537 47 S N -0.710 115.037 115.700 0.078 0.000 2.707 47 S HA 0.593 5.063 4.470 0.000 0.000 0.303 47 S C 1.065 175.690 174.600 0.042 0.000 1.132 47 S CA 0.244 58.467 58.200 0.039 0.000 1.046 47 S CB 1.500 64.760 63.200 0.100 0.000 1.004 47 S HN 0.426 nan 8.310 nan 0.000 0.483 48 A N 3.836 126.665 122.820 0.015 0.000 1.978 48 A HA -0.046 4.274 4.320 0.000 0.000 0.220 48 A C 2.230 179.834 177.584 0.033 0.000 1.170 48 A CA 2.392 54.441 52.037 0.020 0.000 0.636 48 A CB -1.388 17.629 19.000 0.028 0.000 0.810 48 A HN 1.062 nan 8.150 nan 0.000 0.448 49 T N -3.005 111.573 114.554 0.041 0.000 2.706 49 T HA 0.047 4.397 4.350 0.000 0.000 0.255 49 T C 1.195 175.931 174.700 0.060 0.000 1.048 49 T CA 1.250 63.377 62.100 0.046 0.000 1.153 49 T CB -0.602 68.292 68.868 0.043 0.000 0.865 49 T HN 0.411 nan 8.240 nan 0.000 0.414 50 S N 0.498 116.255 115.700 0.096 0.000 2.462 50 S HA 0.317 4.787 4.470 0.000 0.000 0.294 50 S C 0.604 175.279 174.600 0.125 0.000 1.144 50 S CA -0.699 57.570 58.200 0.115 0.000 1.088 50 S CB 1.522 64.820 63.200 0.162 0.000 1.009 50 S HN 0.553 nan 8.310 nan 0.000 0.484 51 Q N 3.125 122.964 119.800 0.064 0.000 2.482 51 Q HA 0.046 4.386 4.340 0.000 0.000 0.209 51 Q C 1.021 177.033 176.000 0.020 0.000 0.961 51 Q CA 0.619 56.447 55.803 0.043 0.000 0.945 51 Q CB -0.037 28.709 28.738 0.013 0.000 1.012 51 Q HN 0.802 nan 8.270 nan 0.000 0.515 52 S N -0.575 115.112 115.700 -0.022 0.000 2.489 52 S HA -0.043 4.427 4.470 0.000 0.000 0.228 52 S C 0.439 174.868 174.600 -0.285 0.000 0.995 52 S CA 0.454 58.545 58.200 -0.182 0.000 0.934 52 S CB 0.035 63.043 63.200 -0.320 0.000 0.771 52 S HN 0.491 nan 8.310 nan 0.000 0.522 53 Y N 1.389 121.716 120.300 0.044 0.000 2.485 53 Y HA 0.258 4.808 4.550 0.000 0.000 0.260 53 Y C -0.013 175.943 175.900 0.093 0.000 1.173 53 Y CA -0.982 57.160 58.100 0.070 0.000 1.252 53 Y CB -0.010 38.496 38.460 0.077 0.000 1.123 53 Y HN 0.055 nan 8.280 nan 0.000 0.524 54 D N 1.686 122.190 120.400 0.173 0.000 2.455 54 D HA 0.024 4.664 4.640 0.000 0.000 0.241 54 D C -0.251 176.134 176.300 0.142 0.000 1.138 54 D CA 0.663 54.745 54.000 0.136 0.000 0.877 54 D CB 0.563 41.404 40.800 0.069 0.000 1.187 54 D HN 0.312 nan 8.370 nan 0.000 0.451 55 Q N 1.515 121.423 119.800 0.181 0.000 2.327 55 Q HA 0.426 4.766 4.340 0.000 0.000 0.270 55 Q C -0.328 175.742 176.000 0.117 0.000 1.022 55 Q CA -0.534 55.360 55.803 0.151 0.000 0.773 55 Q CB 1.940 30.784 28.738 0.178 0.000 1.251 55 Q HN 0.403 nan 8.270 nan 0.000 0.457 56 I N 4.502 125.121 120.570 0.081 0.000 2.372 56 I HA -0.061 4.109 4.170 0.000 0.000 0.298 56 I C 1.145 177.309 176.117 0.078 0.000 1.137 56 I CA 0.146 61.489 61.300 0.073 0.000 1.314 56 I CB 0.299 38.336 38.000 0.060 0.000 1.444 56 I HN 0.647 nan 8.210 nan 0.000 0.541 57 L N 4.383 125.649 121.223 0.073 0.000 2.083 57 L HA -0.039 4.301 4.340 0.000 0.000 0.209 57 L C 0.502 177.425 176.870 0.089 0.000 1.083 57 L CA 1.325 56.204 54.840 0.065 0.000 0.752 57 L CB -0.297 41.782 42.059 0.033 0.000 0.899 57 L HN 0.635 nan 8.230 nan 0.000 0.433 58 D N -2.023 118.457 120.400 0.134 0.000 2.742 58 D HA 0.281 4.921 4.640 0.000 0.000 0.262 58 D C -1.129 175.389 176.300 0.364 0.000 1.240 58 D CA -0.042 54.094 54.000 0.227 0.000 0.752 58 D CB 1.938 42.896 40.800 0.265 0.000 1.290 58 D HN -0.033 nan 8.370 nan 0.000 0.420 59 T N -1.332 113.417 114.554 0.324 0.000 2.903 59 T HA 0.756 5.106 4.350 0.000 0.000 0.299 59 T C -1.337 173.419 174.700 0.093 0.000 1.093 59 T CA -0.796 61.440 62.100 0.227 0.000 1.002 59 T CB 1.933 70.869 68.868 0.113 0.000 1.127 59 T HN 0.289 nan 8.240 nan 0.000 0.488 60 L N 1.842 123.003 121.223 -0.103 0.000 2.562 60 L HA 0.580 4.920 4.340 0.000 0.000 0.266 60 L C -1.720 175.069 176.870 -0.134 0.000 0.949 60 L CA -0.698 54.026 54.840 -0.194 0.000 0.879 60 L CB 1.620 43.367 42.059 -0.520 0.000 1.278 60 L HN 0.856 nan 8.230 nan 0.000 0.404 61 L N 5.291 126.464 121.223 -0.084 0.000 2.349 61 L HA 0.629 4.969 4.340 0.000 0.000 0.275 61 L C -0.548 176.254 176.870 -0.114 0.000 1.115 61 L CA -0.693 54.107 54.840 -0.067 0.000 0.820 61 L CB 1.498 43.528 42.059 -0.047 0.000 1.135 61 L HN 0.382 nan 8.230 nan 0.000 0.445 62 V N 2.404 122.250 119.914 -0.112 0.000 2.443 62 V HA 0.891 5.011 4.120 0.000 0.000 0.293 62 V C 0.252 176.320 176.094 -0.044 0.000 1.021 62 V CA -0.257 61.930 62.300 -0.188 0.000 0.848 62 V CB 1.341 32.872 31.823 -0.486 0.000 0.998 62 V HN 0.980 nan 8.190 nan 0.000 0.424 63 G N 5.188 113.982 108.800 -0.009 0.000 2.441 63 G HA2 0.664 4.624 3.960 0.000 0.000 0.294 63 G HA3 0.664 4.624 3.960 0.000 0.000 0.294 63 G C -3.250 171.676 174.900 0.043 0.000 1.393 63 G CA -0.614 44.513 45.100 0.046 0.000 0.796 63 G HN 0.559 nan 8.290 nan 0.000 0.494 64 P HA 0.562 nan 4.420 nan 0.000 0.276 64 P C -0.685 176.679 177.300 0.108 0.000 1.244 64 P CA -0.514 62.632 63.100 0.076 0.000 0.801 64 P CB 1.139 32.876 31.700 0.061 0.000 1.006 65 I N 3.331 123.982 120.570 0.134 0.000 2.297 65 I HA 0.255 4.425 4.170 0.000 0.000 0.291 65 I C -1.946 174.245 176.117 0.124 0.000 1.033 65 I CA -2.599 58.808 61.300 0.179 0.000 1.253 65 I CB 0.394 38.518 38.000 0.207 0.000 1.396 65 I HN 0.267 nan 8.210 nan 0.000 0.476 66 P HA 0.444 nan 4.420 nan 0.000 0.283 66 P C -0.183 177.143 177.300 0.043 0.000 1.278 66 P CA -0.740 62.394 63.100 0.057 0.000 0.834 66 P CB 1.455 33.179 31.700 0.039 0.000 1.150 67 I N 0.216 120.794 120.570 0.013 0.000 2.556 67 I HA 0.446 4.616 4.170 0.000 0.000 0.284 67 I C 1.292 177.397 176.117 -0.019 0.000 1.114 67 I CA 1.126 62.422 61.300 -0.008 0.000 1.418 67 I CB -0.448 37.542 38.000 -0.017 0.000 1.394 67 I HN 0.711 nan 8.210 nan 0.000 0.552 68 G N 6.161 114.941 108.800 -0.034 0.000 2.315 68 G HA2 0.042 4.002 3.960 0.000 0.000 0.296 68 G HA3 0.042 4.002 3.960 0.000 0.000 0.296 68 G C -1.189 173.651 174.900 -0.100 0.000 1.289 68 G CA -1.004 44.063 45.100 -0.055 0.000 0.996 68 G HN 0.454 nan 8.290 nan 0.000 0.487 69 I N 2.329 122.827 120.570 -0.121 0.000 2.330 69 I HA 0.387 4.557 4.170 0.000 0.000 0.289 69 I C -0.346 175.625 176.117 -0.244 0.000 1.001 69 I CA -0.806 60.385 61.300 -0.182 0.000 1.193 69 I CB 1.411 39.346 38.000 -0.108 0.000 1.345 69 I HN 0.383 nan 8.210 nan 0.000 0.461 70 N N 6.643 125.053 118.700 -0.483 0.000 2.577 70 N HA 0.624 5.364 4.740 0.000 0.000 0.285 70 N C -1.238 174.027 175.510 -0.409 0.000 1.309 70 N CA -0.856 51.947 53.050 -0.411 0.000 0.798 70 N CB 2.778 41.031 38.487 -0.389 0.000 1.463 70 N HN 0.516 nan 8.380 nan 0.000 0.518 71 K N -0.885 119.470 120.400 -0.075 0.000 2.548 71 K HA 0.702 5.022 4.320 0.000 0.000 0.282 71 K C -1.572 175.221 176.600 0.322 0.000 1.006 71 K CA -0.802 55.551 56.287 0.110 0.000 0.892 71 K CB 2.071 34.574 32.500 0.004 0.000 1.499 71 K HN 0.518 nan 8.250 nan 0.000 0.433 72 F N -2.243 117.744 119.950 0.062 0.000 2.773 72 F HA 0.617 5.144 4.527 0.000 0.000 0.314 72 F C -1.895 173.918 175.800 0.021 0.000 1.160 72 F CA -1.337 56.687 58.000 0.039 0.000 0.920 72 F CB 1.157 40.180 39.000 0.038 0.000 1.323 72 F HN 0.156 nan 8.300 nan 0.000 0.457 73 V N 2.630 122.591 119.914 0.078 0.000 2.435 73 V HA 0.398 4.518 4.120 0.000 0.000 0.290 73 V C -1.146 175.079 176.094 0.217 0.000 1.030 73 V CA -0.504 61.804 62.300 0.014 0.000 0.881 73 V CB 1.486 33.349 31.823 0.068 0.000 0.983 73 V HN 0.637 nan 8.190 nan 0.000 0.445 74 F N 4.985 124.916 119.950 -0.031 0.000 2.347 74 F HA 0.488 5.015 4.527 0.000 0.000 0.366 74 F C 0.062 175.945 175.800 0.139 0.000 1.107 74 F CA -1.633 56.438 58.000 0.117 0.000 1.058 74 F CB 1.157 40.196 39.000 0.065 0.000 1.236 74 F HN 0.647 nan 8.300 nan 0.000 0.456 75 E N 4.845 125.302 120.200 0.429 0.000 2.081 75 E HA 0.643 4.993 4.350 0.000 0.000 0.276 75 E C -1.342 175.337 176.600 0.132 0.000 0.950 75 E CA -0.456 56.046 56.400 0.171 0.000 0.776 75 E CB 0.887 30.663 29.700 0.127 0.000 1.094 75 E HN 0.696 nan 8.360 nan 0.000 0.402 76 A N 4.546 127.344 122.820 -0.036 0.000 2.337 76 A HA 0.404 4.724 4.320 0.000 0.000 0.331 76 A C -0.597 177.028 177.584 0.069 0.000 1.137 76 A CA -0.899 51.118 52.037 -0.033 0.000 0.807 76 A CB 1.015 19.841 19.000 -0.289 0.000 1.250 76 A HN 0.706 nan 8.150 nan 0.000 0.468 77 D N 2.172 122.615 120.400 0.072 0.000 2.362 77 D HA 0.340 4.980 4.640 0.000 0.000 0.242 77 D C -2.054 174.277 176.300 0.052 0.000 1.132 77 D CA -0.547 53.475 54.000 0.036 0.000 0.907 77 D CB 0.738 41.557 40.800 0.032 0.000 1.195 77 D HN 0.316 nan 8.370 nan 0.000 0.429 78 P HA 0.228 nan 4.420 nan 0.000 0.275 78 P C -2.659 174.558 177.300 -0.138 0.000 1.266 78 P CA -1.172 61.815 63.100 -0.188 0.000 0.793 78 P CB -0.424 31.077 31.700 -0.331 0.000 1.074 79 P HA 0.132 nan 4.420 nan 0.000 0.272 79 P C -0.160 177.090 177.300 -0.084 0.000 1.230 79 P CA -0.031 62.886 63.100 -0.304 0.000 0.788 79 P CB 0.162 31.361 31.700 -0.835 0.000 0.949 80 N N 1.952 120.635 118.700 -0.028 0.000 2.426 80 N HA 0.094 4.834 4.740 0.000 0.000 0.257 80 N C 0.912 176.459 175.510 0.063 0.000 1.002 80 N CA -0.335 52.737 53.050 0.037 0.000 0.942 80 N CB 0.245 38.755 38.487 0.038 0.000 1.112 80 N HN 0.452 nan 8.380 nan 0.000 0.499 81 I N 1.328 121.942 120.570 0.072 0.000 2.761 81 I HA -0.041 4.129 4.170 0.000 0.000 0.261 81 I C 0.357 176.493 176.117 0.032 0.000 1.198 81 I CA 1.061 62.383 61.300 0.037 0.000 1.482 81 I CB 0.213 38.195 38.000 -0.030 0.000 1.100 81 I HN 0.248 nan 8.210 nan 0.000 0.445 82 D N 1.495 121.920 120.400 0.041 0.000 2.269 82 D HA -0.034 4.606 4.640 0.000 0.000 0.208 82 D C 2.138 178.483 176.300 0.076 0.000 0.963 82 D CA 1.134 55.160 54.000 0.044 0.000 0.864 82 D CB 0.082 40.905 40.800 0.039 0.000 0.936 82 D HN 0.467 nan 8.370 nan 0.000 0.505 83 L N 0.153 121.436 121.223 0.101 0.000 2.558 83 L HA 0.123 4.463 4.340 0.000 0.000 0.225 83 L C 0.775 177.790 176.870 0.242 0.000 1.128 83 L CA -0.037 54.900 54.840 0.163 0.000 0.868 83 L CB 0.069 42.217 42.059 0.148 0.000 1.006 83 L HN -0.137 nan 8.230 nan 0.000 0.454 84 L N 0.417 121.733 121.223 0.154 0.000 2.417 84 L HA 0.126 4.466 4.340 0.000 0.000 0.268 84 L C -0.989 175.862 176.870 -0.031 0.000 1.158 84 L CA -1.511 53.382 54.840 0.088 0.000 0.819 84 L CB 0.153 42.254 42.059 0.071 0.000 1.112 84 L HN -0.169 nan 8.230 nan 0.000 0.458 85 P HA -0.131 nan 4.420 nan 0.000 0.213 85 P C -0.424 176.799 177.300 -0.129 0.000 1.170 85 P CA 1.355 64.236 63.100 -0.365 0.000 0.898 85 P CB 0.244 31.546 31.700 -0.664 0.000 0.787 86 Q N -2.227 117.505 119.800 -0.113 0.000 2.413 86 Q HA 0.341 4.681 4.340 0.000 0.000 0.276 86 Q C 0.339 176.311 176.000 -0.047 0.000 1.099 86 Q CA -0.866 54.903 55.803 -0.058 0.000 0.814 86 Q CB 1.657 30.365 28.738 -0.051 0.000 1.379 86 Q HN -0.182 nan 8.270 nan 0.000 0.436 87 L N 1.510 122.707 121.223 -0.043 0.000 2.141 87 L HA -0.131 4.209 4.340 0.000 0.000 0.209 87 L C 1.967 178.798 176.870 -0.065 0.000 1.094 87 L CA 2.408 57.211 54.840 -0.061 0.000 0.763 87 L CB -0.431 41.591 42.059 -0.062 0.000 0.908 87 L HN 0.832 nan 8.230 nan 0.000 0.437 88 S N -1.878 113.796 115.700 -0.044 0.000 2.555 88 S HA -0.112 4.358 4.470 0.000 0.000 0.230 88 S C 1.485 176.077 174.600 -0.013 0.000 0.978 88 S CA 0.766 58.946 58.200 -0.032 0.000 0.934 88 S CB -0.649 62.538 63.200 -0.022 0.000 0.766 88 S HN 0.495 nan 8.310 nan 0.000 0.533 89 D N 1.940 122.335 120.400 -0.009 0.000 2.264 89 D HA -0.064 4.576 4.640 0.000 0.000 0.208 89 D C 2.182 178.533 176.300 0.084 0.000 0.966 89 D CA 1.297 55.311 54.000 0.024 0.000 0.864 89 D CB -0.411 40.395 40.800 0.010 0.000 0.933 89 D HN 0.551 nan 8.370 nan 0.000 0.499 90 V N -1.101 118.849 119.914 0.060 0.000 2.568 90 V HA -0.115 4.005 4.120 0.000 0.000 0.253 90 V C 1.133 177.304 176.094 0.128 0.000 1.072 90 V CA 0.735 63.103 62.300 0.113 0.000 1.084 90 V CB -0.865 30.831 31.823 -0.210 0.000 0.676 90 V HN 0.001 nan 8.190 nan 0.000 0.469 91 L N 1.301 122.562 121.223 0.063 0.000 2.418 91 L HA 0.704 5.044 4.340 0.000 0.000 0.265 91 L C 1.122 178.040 176.870 0.081 0.000 1.143 91 L CA 0.654 55.535 54.840 0.068 0.000 0.809 91 L CB 0.447 42.525 42.059 0.032 0.000 1.124 91 L HN 0.561 nan 8.230 nan 0.000 0.456 92 G N 1.378 110.228 108.800 0.084 0.000 2.593 92 G HA2 -0.203 3.757 3.960 0.000 0.000 0.237 92 G HA3 -0.203 3.757 3.960 0.000 0.000 0.237 92 G C -0.683 174.276 174.900 0.099 0.000 1.312 92 G CA -0.621 44.523 45.100 0.073 0.000 0.896 92 G HN 0.479 nan 8.290 nan 0.000 0.574 93 V N 2.116 122.080 119.914 0.083 0.000 2.432 93 V HA 0.611 4.731 4.120 0.000 0.000 0.271 93 V C 1.156 177.330 176.094 0.132 0.000 1.046 93 V CA 0.745 63.113 62.300 0.113 0.000 0.945 93 V CB 0.442 32.305 31.823 0.066 0.000 0.992 93 V HN 1.442 nan 8.190 nan 0.000 0.471 94 T N 2.398 117.045 114.554 0.155 0.000 2.807 94 T HA 0.825 5.175 4.350 0.000 0.000 0.277 94 T C -0.658 174.092 174.700 0.084 0.000 1.006 94 T CA -0.800 61.347 62.100 0.079 0.000 1.006 94 T CB 1.959 70.835 68.868 0.013 0.000 1.274 94 T HN 0.264 nan 8.240 nan 0.000 0.569 95 V N 1.260 121.135 119.914 -0.065 0.000 2.823 95 V HA 0.681 4.801 4.120 0.000 0.000 0.312 95 V C -0.317 175.696 176.094 -0.134 0.000 1.072 95 V CA -1.042 61.207 62.300 -0.084 0.000 0.937 95 V CB 1.513 33.262 31.823 -0.124 0.000 1.013 95 V HN 1.015 nan 8.190 nan 0.000 0.430 96 I N 1.803 122.343 120.570 -0.050 0.000 2.689 96 I HA 0.749 4.919 4.170 0.000 0.000 0.299 96 I C -1.353 174.749 176.117 -0.026 0.000 1.059 96 I CA -0.961 60.309 61.300 -0.050 0.000 1.055 96 I CB 2.213 40.180 38.000 -0.056 0.000 1.243 96 I HN 0.374 nan 8.210 nan 0.000 0.425 97 L N 5.282 126.477 121.223 -0.047 0.000 2.349 97 L HA 0.531 4.871 4.340 0.000 0.000 0.278 97 L C -0.898 175.954 176.870 -0.029 0.000 0.996 97 L CA -0.694 54.123 54.840 -0.038 0.000 0.825 97 L CB 1.948 43.982 42.059 -0.042 0.000 1.243 97 L HN 0.523 nan 8.230 nan 0.000 0.412 98 L N 3.970 125.188 121.223 -0.009 0.000 2.262 98 L HA 0.610 4.950 4.340 0.000 0.000 0.288 98 L C 0.087 177.003 176.870 0.077 0.000 1.035 98 L CA 0.334 55.188 54.840 0.022 0.000 0.820 98 L CB 1.235 43.272 42.059 -0.038 0.000 1.204 98 L HN 0.733 nan 8.230 nan 0.000 0.424 99 S N 3.976 119.728 115.700 0.086 0.000 2.599 99 S HA 0.747 5.217 4.470 0.000 0.000 0.294 99 S C -0.879 173.566 174.600 -0.259 0.000 1.094 99 S CA -0.802 57.354 58.200 -0.074 0.000 0.931 99 S CB 1.626 64.768 63.200 -0.097 0.000 1.093 99 S HN 0.760 nan 8.310 nan 0.000 0.488 100 C N 1.796 120.671 119.300 -0.708 0.000 2.482 100 C HA 0.901 5.361 4.460 0.000 0.000 0.317 100 C C 0.232 174.658 174.990 -0.940 0.000 1.197 100 C CA 0.128 58.462 59.018 -1.140 0.000 1.432 100 C CB 0.241 26.725 27.740 -2.094 0.000 2.062 100 C HN 1.250 nan 8.230 nan 0.000 0.471 101 A N 3.880 126.415 122.820 -0.474 0.000 2.322 101 A HA 0.828 5.149 4.320 0.000 0.000 0.327 101 A C -1.786 175.862 177.584 0.108 0.000 1.134 101 A CA -0.399 51.549 52.037 -0.148 0.000 0.831 101 A CB 1.047 19.957 19.000 -0.150 0.000 1.288 101 A HN 1.041 nan 8.150 nan 0.000 0.472 102 Y N 0.317 120.601 120.300 -0.027 0.000 2.338 102 Y HA 0.427 4.977 4.550 0.000 0.000 0.333 102 Y C 0.016 175.814 175.900 -0.169 0.000 0.968 102 Y CA -0.243 57.783 58.100 -0.124 0.000 1.123 102 Y CB 1.062 39.320 38.460 -0.337 0.000 1.165 102 Y HN 0.977 nan 8.280 nan 0.000 0.452 103 E N 4.731 124.623 120.200 -0.513 0.000 2.230 103 E HA -0.325 4.025 4.350 0.000 0.000 0.206 103 E C -0.250 176.218 176.600 -0.221 0.000 1.309 103 E CA 1.019 57.183 56.400 -0.394 0.000 0.697 103 E CB -0.679 28.749 29.700 -0.453 0.000 1.146 103 E HN 0.829 nan 8.360 nan 0.000 0.363 104 D N -0.304 119.990 120.400 -0.176 0.000 2.882 104 D HA -0.210 4.430 4.640 0.000 0.000 0.229 104 D C -0.945 175.275 176.300 -0.134 0.000 1.167 104 D CA 1.536 55.455 54.000 -0.136 0.000 0.759 104 D CB -1.241 39.488 40.800 -0.118 0.000 1.088 104 D HN 0.614 nan 8.370 nan 0.000 0.425 105 N N 0.943 119.563 118.700 -0.133 0.000 2.483 105 N HA 0.194 4.934 4.740 0.000 0.000 0.267 105 N C -0.639 174.809 175.510 -0.104 0.000 0.998 105 N CA -0.601 52.369 53.050 -0.134 0.000 0.918 105 N CB 1.500 39.899 38.487 -0.147 0.000 1.215 105 N HN 0.112 nan 8.380 nan 0.000 0.500 106 E N 2.206 122.314 120.200 -0.154 0.000 2.417 106 E HA -0.056 4.294 4.350 0.000 0.000 0.261 106 E C -0.204 176.411 176.600 0.024 0.000 1.000 106 E CA 0.213 56.522 56.400 -0.151 0.000 0.919 106 E CB 0.379 29.934 29.700 -0.242 0.000 0.955 106 E HN 0.633 nan 8.360 nan 0.000 0.455 107 F N 3.499 123.448 119.950 -0.001 0.000 2.752 107 F HA 0.381 4.908 4.527 0.000 0.000 0.310 107 F C -0.344 175.550 175.800 0.156 0.000 1.097 107 F CA -0.486 57.574 58.000 0.099 0.000 1.238 107 F CB 0.682 39.663 39.000 -0.033 0.000 1.061 107 F HN 0.199 nan 8.300 nan 0.000 0.591 108 V N 1.429 121.140 119.914 -0.339 0.000 2.969 108 V HA 0.561 4.681 4.120 0.000 0.000 0.304 108 V C -1.609 174.375 176.094 -0.183 0.000 1.192 108 V CA -0.762 61.407 62.300 -0.219 0.000 0.962 108 V CB 2.263 33.944 31.823 -0.238 0.000 1.045 108 V HN 0.349 nan 8.190 nan 0.000 0.428 109 R N 4.331 124.780 120.500 -0.085 0.000 2.532 109 R HA 0.754 5.094 4.340 0.000 0.000 0.297 109 R C -2.125 174.121 176.300 -0.090 0.000 0.984 109 R CA -0.444 55.627 56.100 -0.047 0.000 0.884 109 R CB 2.196 32.532 30.300 0.061 0.000 1.182 109 R HN 0.594 nan 8.270 nan 0.000 0.442 110 V N 3.836 123.698 119.914 -0.087 0.000 2.293 110 V HA 0.438 4.558 4.120 0.000 0.000 0.275 110 V C 0.644 176.575 176.094 -0.272 0.000 1.021 110 V CA -0.718 61.467 62.300 -0.193 0.000 0.815 110 V CB 1.270 33.022 31.823 -0.118 0.000 1.025 110 V HN 0.892 nan 8.190 nan 0.000 0.448 111 G N 3.328 111.927 108.800 -0.334 0.000 2.420 111 G HA2 0.560 4.520 3.960 0.000 0.000 0.284 111 G HA3 0.560 4.520 3.960 0.000 0.000 0.284 111 G C -1.457 173.149 174.900 -0.489 0.000 1.177 111 G CA -0.161 44.751 45.100 -0.314 0.000 0.841 111 G HN 0.489 nan 8.290 nan 0.000 0.527 112 Y N -0.414 119.765 120.300 -0.202 0.000 2.457 112 Y HA 0.355 4.905 4.550 0.000 0.000 0.343 112 Y C -0.417 175.370 175.900 -0.189 0.000 0.994 112 Y CA -0.747 57.271 58.100 -0.138 0.000 1.031 112 Y CB 1.879 40.343 38.460 0.006 0.000 1.246 112 Y HN 0.559 nan 8.280 nan 0.000 0.449 113 Y N 1.762 122.175 120.300 0.189 0.000 2.336 113 Y HA 0.524 5.074 4.550 0.000 0.000 0.331 113 Y C -0.108 175.882 175.900 0.150 0.000 1.211 113 Y CA -0.382 57.794 58.100 0.127 0.000 1.346 113 Y CB 0.934 39.449 38.460 0.091 0.000 1.271 113 Y HN 0.214 nan 8.280 nan 0.000 0.538 114 V N 3.158 123.256 119.914 0.306 0.000 2.760 114 V HA 0.264 4.384 4.120 0.000 0.000 0.309 114 V C -0.776 175.445 176.094 0.211 0.000 1.077 114 V CA -1.216 61.225 62.300 0.234 0.000 0.910 114 V CB 1.938 33.899 31.823 0.229 0.000 1.008 114 V HN 0.689 nan 8.190 nan 0.000 0.424 115 N N 3.641 122.448 118.700 0.179 0.000 2.408 115 N HA 0.423 5.163 4.740 0.000 0.000 0.280 115 N C -1.151 174.458 175.510 0.165 0.000 1.002 115 N CA -0.302 52.837 53.050 0.149 0.000 0.907 115 N CB 1.376 39.931 38.487 0.113 0.000 1.161 115 N HN 0.725 nan 8.380 nan 0.000 0.488 116 N N 2.306 121.105 118.700 0.164 0.000 2.399 116 N HA 0.274 5.014 4.740 0.000 0.000 0.280 116 N C -1.022 174.574 175.510 0.144 0.000 1.008 116 N CA -0.410 52.752 53.050 0.188 0.000 0.894 116 N CB 2.057 40.684 38.487 0.233 0.000 1.273 116 N HN 0.456 nan 8.380 nan 0.000 0.486 117 E N 1.507 121.801 120.200 0.157 0.000 2.312 117 E HA 0.395 4.745 4.350 0.000 0.000 0.267 117 E C -0.716 175.967 176.600 0.139 0.000 0.894 117 E CA -0.594 55.877 56.400 0.119 0.000 0.773 117 E CB 3.097 32.856 29.700 0.099 0.000 1.241 117 E HN 0.469 nan 8.360 nan 0.000 0.432 118 M N 1.195 120.851 119.600 0.093 0.000 2.456 118 M HA 0.242 4.722 4.480 0.000 0.000 0.324 118 M C -0.187 176.154 176.300 0.068 0.000 1.124 118 M CA -0.616 54.739 55.300 0.091 0.000 0.959 118 M CB 1.843 34.473 32.600 0.049 0.000 1.692 118 M HN 0.424 nan 8.290 nan 0.000 0.444 119 E N 2.274 122.521 120.200 0.079 0.000 2.465 119 E HA 0.218 4.568 4.350 0.000 0.000 0.260 119 E C 0.790 177.402 176.600 0.020 0.000 0.980 119 E CA 1.391 57.813 56.400 0.036 0.000 0.927 119 E CB 0.260 29.987 29.700 0.045 0.000 0.934 119 E HN 0.925 nan 8.360 nan 0.000 0.459 120 G N 3.289 112.091 108.800 0.003 0.000 2.179 120 G HA2 -0.289 3.671 3.960 0.000 0.000 0.260 120 G HA3 -0.289 3.671 3.960 0.000 0.000 0.260 120 G C -0.208 174.693 174.900 0.002 0.000 0.977 120 G CA 0.385 45.485 45.100 0.000 0.000 0.641 120 G HN 0.524 nan 8.290 nan 0.000 0.533 121 L N 0.727 121.954 121.223 0.007 0.000 2.341 121 L HA 0.777 5.117 4.340 0.000 0.000 0.278 121 L C -0.399 176.476 176.870 0.008 0.000 1.005 121 L CA -1.249 53.596 54.840 0.008 0.000 0.818 121 L CB 1.699 43.766 42.059 0.013 0.000 1.259 121 L HN 0.075 nan 8.230 nan 0.000 0.418 122 N N 4.990 123.693 118.700 0.005 0.000 2.678 122 N HA 0.191 4.931 4.740 0.000 0.000 0.231 122 N C 0.594 176.108 175.510 0.006 0.000 1.038 122 N CA -0.071 52.982 53.050 0.004 0.000 0.932 122 N CB 0.470 38.957 38.487 0.000 0.000 1.176 122 N HN 0.857 nan 8.380 nan 0.000 0.511 123 L N 1.827 123.056 121.223 0.011 0.000 2.275 123 L HA -0.131 4.209 4.340 0.000 0.000 0.215 123 L C 1.451 178.326 176.870 0.008 0.000 1.119 123 L CA 0.928 55.776 54.840 0.012 0.000 0.790 123 L CB 0.150 42.221 42.059 0.020 0.000 0.919 123 L HN 0.489 nan 8.230 nan 0.000 0.443 124 Q N -0.041 119.763 119.800 0.006 0.000 2.123 124 Q HA -0.199 4.141 4.340 0.000 0.000 0.199 124 Q C 1.807 177.808 176.000 0.001 0.000 0.966 124 Q CA 1.354 57.159 55.803 0.003 0.000 0.845 124 Q CB -0.030 28.709 28.738 0.002 0.000 0.907 124 Q HN 0.586 nan 8.270 nan 0.000 0.439 125 E N -0.958 119.242 120.200 0.001 0.000 2.502 125 E HA 0.021 4.371 4.350 0.000 0.000 0.194 125 E C 0.040 176.640 176.600 0.000 0.000 1.062 125 E CA 0.029 56.429 56.400 -0.000 0.000 0.867 125 E CB 0.135 29.835 29.700 -0.001 0.000 0.888 125 E HN 0.225 nan 8.360 nan 0.000 0.510 126 M N 2.138 121.739 119.600 0.001 0.000 2.478 126 M HA 0.257 4.737 4.480 0.000 0.000 0.327 126 M C -0.879 175.422 176.300 0.001 0.000 1.187 126 M CA -0.966 54.335 55.300 0.001 0.000 1.022 126 M CB 1.507 34.108 32.600 0.002 0.000 1.629 126 M HN 0.028 nan 8.290 nan 0.000 0.461 127 D N -0.951 119.449 120.400 0.001 0.000 2.340 127 D HA 0.239 4.879 4.640 0.000 0.000 0.243 127 D C 0.001 176.301 176.300 0.001 0.000 0.988 127 D CA -0.659 53.342 54.000 0.000 0.000 0.959 127 D CB 0.766 41.566 40.800 -0.000 0.000 1.226 127 D HN 0.501 nan 8.370 nan 0.000 0.509 128 D N 0.345 120.745 120.400 0.001 0.000 2.191 128 D HA -0.304 4.336 4.640 0.000 0.000 0.195 128 D C 1.872 178.171 176.300 -0.001 0.000 1.003 128 D CA 2.001 56.001 54.000 0.001 0.000 0.867 128 D CB -0.120 40.680 40.800 0.001 0.000 0.926 128 D HN 0.567 nan 8.370 nan 0.000 0.450 129 A N 1.371 124.190 122.820 -0.001 0.000 1.877 129 A HA -0.219 4.101 4.320 0.000 0.000 0.216 129 A C 2.081 179.664 177.584 -0.002 0.000 1.186 129 A CA 1.503 53.539 52.037 -0.001 0.000 0.620 129 A CB -0.516 18.484 19.000 -0.001 0.000 0.822 129 A HN 0.227 nan 8.150 nan 0.000 0.443 130 E N -0.352 119.847 120.200 -0.001 0.000 2.150 130 E HA -0.088 4.262 4.350 0.000 0.000 0.193 130 E C 1.793 178.392 176.600 -0.002 0.000 0.985 130 E CA 0.959 57.358 56.400 -0.001 0.000 0.814 130 E CB -0.264 29.436 29.700 -0.001 0.000 0.752 130 E HN 0.703 nan 8.360 nan 0.000 0.466 131 I N 1.282 121.851 120.570 -0.001 0.000 2.252 131 I HA -0.248 3.922 4.170 0.000 0.000 0.245 131 I C 2.229 178.343 176.117 -0.005 0.000 1.102 131 I CA 0.938 62.237 61.300 -0.001 0.000 1.385 131 I CB -0.144 37.857 38.000 0.002 0.000 1.064 131 I HN -0.009 nan 8.210 nan 0.000 0.414 132 K N 1.104 121.501 120.400 -0.006 0.000 2.147 132 K HA -0.165 4.155 4.320 0.000 0.000 0.205 132 K C 1.952 178.546 176.600 -0.010 0.000 1.049 132 K CA 1.194 57.475 56.287 -0.009 0.000 0.936 132 K CB -0.281 32.214 32.500 -0.008 0.000 0.722 132 K HN 0.387 nan 8.250 nan 0.000 0.446 133 K N 0.951 121.346 120.400 -0.007 0.000 2.283 133 K HA -0.011 4.309 4.320 0.000 0.000 0.202 133 K C 0.526 177.121 176.600 -0.008 0.000 1.048 133 K CA 0.152 56.434 56.287 -0.007 0.000 0.948 133 K CB -0.002 32.495 32.500 -0.005 0.000 0.742 133 K HN -0.107 nan 8.250 nan 0.000 0.458 134 V N 3.129 123.038 119.914 -0.009 0.000 2.539 134 V HA -0.100 4.020 4.120 0.000 0.000 0.300 134 V C 0.543 176.628 176.094 -0.015 0.000 1.019 134 V CA 0.514 62.808 62.300 -0.010 0.000 1.160 134 V CB 0.193 32.011 31.823 -0.009 0.000 0.901 134 V HN 0.159 nan 8.190 nan 0.000 0.481 135 K N 5.345 125.737 120.400 -0.014 0.000 2.278 135 K HA 0.245 4.565 4.320 0.000 0.000 0.289 135 K C -0.557 176.029 176.600 -0.023 0.000 1.080 135 K CA -0.410 55.867 56.287 -0.018 0.000 0.934 135 K CB 0.465 32.957 32.500 -0.013 0.000 1.093 135 K HN 0.552 nan 8.250 nan 0.000 0.459 136 V N 4.345 124.238 119.914 -0.035 0.000 2.479 136 V HA -0.033 4.087 4.120 0.000 0.000 0.281 136 V C 0.252 176.314 176.094 -0.052 0.000 1.031 136 V CA -0.118 62.152 62.300 -0.050 0.000 1.038 136 V CB 0.873 32.648 31.823 -0.080 0.000 0.981 136 V HN 0.703 nan 8.190 nan 0.000 0.478 137 D N 4.256 124.632 120.400 -0.040 0.000 2.428 137 D HA 0.186 4.826 4.640 0.000 0.000 0.221 137 D C 0.646 176.914 176.300 -0.053 0.000 1.123 137 D CA -0.415 53.562 54.000 -0.037 0.000 0.869 137 D CB 1.378 42.171 40.800 -0.012 0.000 1.032 137 D HN 0.413 nan 8.370 nan 0.000 0.506 138 I N 3.278 123.793 120.570 -0.091 0.000 2.493 138 I HA -0.199 3.971 4.170 0.000 0.000 0.254 138 I C 2.065 178.132 176.117 -0.083 0.000 1.160 138 I CA 1.199 62.408 61.300 -0.152 0.000 1.445 138 I CB -0.038 37.830 38.000 -0.221 0.000 1.086 138 I HN 0.420 nan 8.210 nan 0.000 0.433 139 S N -0.519 115.155 115.700 -0.043 0.000 2.547 139 S HA -0.036 4.434 4.470 0.000 0.000 0.235 139 S C 1.506 176.126 174.600 0.032 0.000 0.980 139 S CA 0.467 58.655 58.200 -0.020 0.000 0.941 139 S CB -0.354 62.841 63.200 -0.008 0.000 0.763 139 S HN 0.318 nan 8.310 nan 0.000 0.532 140 K N 1.135 121.569 120.400 0.057 0.000 2.399 140 K HA 0.383 4.703 4.320 0.000 0.000 0.204 140 K C -0.509 176.215 176.600 0.208 0.000 1.023 140 K CA -0.039 56.334 56.287 0.144 0.000 1.127 140 K CB 0.879 33.433 32.500 0.090 0.000 0.856 140 K HN 0.288 nan 8.250 nan 0.000 0.514 141 V N 1.596 121.588 119.914 0.129 0.000 2.370 141 V HA 0.294 4.414 4.120 0.000 0.000 0.283 141 V C -0.776 175.429 176.094 0.186 0.000 1.023 141 V CA -0.822 61.570 62.300 0.153 0.000 0.857 141 V CB 0.858 32.688 31.823 0.012 0.000 0.985 141 V HN 0.132 nan 8.190 nan 0.000 0.443 142 W N 4.760 126.103 121.300 0.072 0.000 2.639 142 W HA 0.755 5.415 4.660 0.000 0.000 0.347 142 W C 0.347 176.920 176.519 0.089 0.000 1.067 142 W CA -0.736 56.650 57.345 0.067 0.000 1.218 142 W CB 1.494 30.971 29.460 0.030 0.000 1.393 142 W HN 0.534 nan 8.180 nan 0.000 0.557 143 R N 0.688 121.345 120.500 0.261 0.000 2.832 143 R HA 0.876 5.216 4.340 0.000 0.000 0.271 143 R C -0.887 175.522 176.300 0.181 0.000 0.996 143 R CA -1.010 55.209 56.100 0.198 0.000 0.977 143 R CB 1.932 32.303 30.300 0.118 0.000 1.168 143 R HN 0.275 nan 8.270 nan 0.000 0.482 144 S N 1.890 117.681 115.700 0.152 0.000 2.677 144 S HA 0.425 4.895 4.470 0.000 0.000 0.283 144 S C -0.618 174.051 174.600 0.116 0.000 1.159 144 S CA -0.859 57.410 58.200 0.116 0.000 1.001 144 S CB 0.694 63.958 63.200 0.106 0.000 1.032 144 S HN 0.578 nan 8.310 nan 0.000 0.487 145 I N 4.813 125.433 120.570 0.084 0.000 2.395 145 I HA 0.283 4.453 4.170 0.000 0.000 0.289 145 I C -0.193 175.985 176.117 0.103 0.000 1.023 145 I CA -0.601 60.754 61.300 0.092 0.000 1.350 145 I CB 1.144 39.144 38.000 -0.000 0.000 1.409 145 I HN 0.528 nan 8.210 nan 0.000 0.507 146 L N 6.734 128.067 121.223 0.183 0.000 2.399 146 L HA 0.253 4.593 4.340 0.000 0.000 0.257 146 L C 1.405 178.440 176.870 0.275 0.000 1.236 146 L CA -0.131 54.831 54.840 0.202 0.000 1.144 146 L CB 0.395 42.594 42.059 0.233 0.000 1.379 146 L HN 0.781 nan 8.230 nan 0.000 0.414 147 A N 0.906 123.830 122.820 0.173 0.000 2.168 147 A HA -0.065 4.255 4.320 0.000 0.000 0.215 147 A C 1.922 179.675 177.584 0.282 0.000 1.152 147 A CA 0.782 52.938 52.037 0.198 0.000 0.716 147 A CB -0.044 18.971 19.000 0.025 0.000 0.794 147 A HN 0.606 nan 8.150 nan 0.000 0.465 148 E N 0.025 120.344 120.200 0.197 0.000 2.299 148 E HA 0.042 4.392 4.350 0.000 0.000 0.193 148 E C 0.446 177.133 176.600 0.146 0.000 0.998 148 E CA 0.795 57.284 56.400 0.148 0.000 0.851 148 E CB 0.119 29.881 29.700 0.103 0.000 0.795 148 E HN 0.439 nan 8.360 nan 0.000 0.492 149 K N 1.451 121.958 120.400 0.178 0.000 2.800 149 K HA 0.213 4.533 4.320 0.000 0.000 0.185 149 K C -2.539 174.109 176.600 0.081 0.000 1.082 149 K CA -1.420 54.946 56.287 0.132 0.000 0.978 149 K CB 1.264 33.857 32.500 0.155 0.000 1.364 149 K HN 0.029 nan 8.250 nan 0.000 0.592 150 P HA 0.117 nan 4.420 nan 0.000 0.280 150 P C -0.979 176.172 177.300 -0.247 0.000 1.244 150 P CA -0.544 62.350 63.100 -0.342 0.000 0.784 150 P CB 0.701 32.174 31.700 -0.378 0.000 0.913 151 R N 1.562 121.883 120.500 -0.298 0.000 2.198 151 R HA 0.527 4.867 4.340 0.000 0.000 0.339 151 R C -0.671 175.507 176.300 -0.203 0.000 1.020 151 R CA -0.871 55.114 56.100 -0.192 0.000 0.864 151 R CB 0.227 30.433 30.300 -0.158 0.000 1.105 151 R HN 0.086 nan 8.270 nan 0.000 0.463 152 V N 3.440 123.264 119.914 -0.149 0.000 2.439 152 V HA 0.361 4.481 4.120 0.000 0.000 0.282 152 V C 0.005 176.010 176.094 -0.149 0.000 1.039 152 V CA -0.390 61.829 62.300 -0.136 0.000 0.913 152 V CB 1.755 33.528 31.823 -0.085 0.000 0.983 152 V HN 0.875 nan 8.190 nan 0.000 0.460 153 T N 5.724 120.160 114.554 -0.196 0.000 2.824 153 T HA 0.596 4.946 4.350 0.000 0.000 0.282 153 T C -0.306 174.109 174.700 -0.476 0.000 0.993 153 T CA -0.653 61.248 62.100 -0.332 0.000 0.967 153 T CB 1.424 70.084 68.868 -0.346 0.000 0.960 153 T HN 0.573 nan 8.240 nan 0.000 0.441 154 R N 1.323 121.491 120.500 -0.554 0.000 2.778 154 R HA 0.740 5.080 4.340 0.000 0.000 0.277 154 R C -1.382 174.513 176.300 -0.675 0.000 0.977 154 R CA -0.718 55.127 56.100 -0.424 0.000 0.950 154 R CB 1.397 31.618 30.300 -0.132 0.000 1.165 154 R HN 0.441 nan 8.270 nan 0.000 0.474 155 F N 0.136 120.134 119.950 0.080 0.000 2.556 155 F HA 0.346 4.873 4.527 0.000 0.000 0.314 155 F C 0.076 175.922 175.800 0.078 0.000 1.106 155 F CA -0.880 57.151 58.000 0.052 0.000 0.911 155 F CB 1.760 40.768 39.000 0.014 0.000 1.190 155 F HN 0.373 nan 8.300 nan 0.000 0.448 156 N N 3.491 122.330 118.700 0.232 0.000 2.497 156 N HA 0.622 5.362 4.740 0.000 0.000 0.271 156 N C -0.896 174.658 175.510 0.074 0.000 1.142 156 N CA -0.259 52.881 53.050 0.150 0.000 0.965 156 N CB 0.998 39.551 38.487 0.110 0.000 1.077 156 N HN 0.571 nan 8.380 nan 0.000 0.462 157 I N -2.055 118.502 120.570 -0.021 0.000 3.074 157 I HA 0.399 4.570 4.170 0.000 0.000 0.310 157 I C -0.922 175.056 176.117 -0.231 0.000 1.153 157 I CA -1.261 59.919 61.300 -0.199 0.000 0.993 157 I CB 1.780 39.531 38.000 -0.414 0.000 1.237 157 I HN 0.172 nan 8.210 nan 0.000 0.443 158 Q N 2.107 121.792 119.800 -0.191 0.000 2.286 158 Q HA 0.216 4.556 4.340 0.000 0.000 0.257 158 Q C -1.103 174.795 176.000 -0.170 0.000 0.941 158 Q CA 0.216 55.968 55.803 -0.084 0.000 0.912 158 Q CB 1.421 30.144 28.738 -0.025 0.000 1.192 158 Q HN 0.747 nan 8.270 nan 0.000 0.410 159 W N 1.439 122.739 121.300 0.000 0.000 2.569 159 W HA 0.114 4.774 4.660 0.000 0.000 0.644 159 W C 1.248 177.832 176.519 0.108 0.000 1.960 159 W CA -0.147 57.183 57.345 -0.025 0.000 0.956 159 W CB -0.031 29.287 29.460 -0.236 0.000 3.306 159 W HN 0.482 nan 8.180 nan 0.000 0.694 160 D N 0.154 120.754 120.400 0.333 0.000 2.349 160 D HA 0.014 4.654 4.640 0.000 0.000 0.224 160 D C 0.088 176.468 176.300 0.133 0.000 1.029 160 D CA 0.455 54.585 54.000 0.217 0.000 0.879 160 D CB -0.381 40.520 40.800 0.169 0.000 0.906 160 D HN 0.054 nan 8.370 nan 0.000 0.528 161 N N 0.000 118.781 118.700 0.135 0.000 1.763 161 N HA 0.000 4.740 4.740 0.000 0.000 0.220 161 N CA 0.000 53.102 53.050 0.087 0.000 0.885 161 N CB 0.000 38.539 38.487 0.087 0.000 1.341 161 N HN 0.000 nan 8.380 nan 0.000 0.667