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 3ila_1_F DATA FIRST_RESID 12 DATA SEQUENCE QFLRTDDEVV LQCSATVLXE QLKLCLAAEG XXXRLCFLEP TSXXXXXPPD DATA SEQUENCE LAICCFTLEQ SLSVRALQEM LANXXXXXXX XXQGGGHRTL LYGHAILLRH DATA SEQUENCE AHSRMYLSCL TTSXXXXXKL AFDVGLQEDA TGEACWWTMH PXXXXXXEGE DATA SEQUENCE KVRVGDDLIL VSVSSERYLH LSTAXXXLQV DASFMQTLWN MNPI 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 12 Q HA 0.000 nan 4.340 nan 0.000 0.214 12 Q C 0.000 175.722 176.000 -0.464 0.000 1.003 12 Q CA 0.000 55.528 55.803 -0.458 0.000 1.022 12 Q CB 0.000 28.624 28.738 -0.190 0.000 1.108 13 F N 1.005 120.959 119.950 0.007 0.000 2.432 13 F HA 0.536 5.062 4.527 -0.000 0.000 0.329 13 F C 0.753 176.547 175.800 -0.009 0.000 1.076 13 F CA -0.885 57.113 58.000 -0.004 0.000 1.018 13 F CB 0.778 39.772 39.000 -0.010 0.000 1.201 13 F HN 0.325 nan 8.300 nan 0.000 0.489 14 L N 2.510 123.834 121.223 0.167 0.000 2.367 14 L HA 0.631 4.971 4.340 0.000 0.000 0.275 14 L C 0.472 177.380 176.870 0.063 0.000 1.129 14 L CA -0.029 54.855 54.840 0.075 0.000 0.839 14 L CB 0.365 42.438 42.059 0.023 0.000 1.133 14 L HN 0.875 nan 8.230 nan 0.000 0.453 15 R N 1.174 121.707 120.500 0.055 0.000 2.867 15 R HA 0.692 5.032 4.340 0.000 0.000 0.268 15 R C -0.146 176.161 176.300 0.012 0.000 1.014 15 R CA -0.215 55.913 56.100 0.047 0.000 0.946 15 R CB 0.898 31.256 30.300 0.098 0.000 1.208 15 R HN 0.681 nan 8.270 nan 0.000 0.477 16 T N -0.670 113.878 114.554 -0.010 0.000 2.860 16 T HA 0.365 4.715 4.350 0.000 0.000 0.299 16 T C -0.233 174.372 174.700 -0.159 0.000 1.045 16 T CA 0.666 62.735 62.100 -0.052 0.000 1.071 16 T CB 0.698 69.546 68.868 -0.033 0.000 0.985 16 T HN 0.802 nan 8.240 nan 0.000 0.537 17 D N -1.065 119.238 120.400 -0.161 0.000 2.946 17 D HA -0.117 4.523 4.640 0.000 0.000 0.202 17 D C -0.613 175.620 176.300 -0.112 0.000 1.068 17 D CA 1.264 55.134 54.000 -0.216 0.000 1.011 17 D CB -1.303 39.168 40.800 -0.550 0.000 1.105 17 D HN 0.706 nan 8.370 nan 0.000 0.425 18 D N 0.976 121.344 120.400 -0.053 0.000 2.302 18 D HA 0.261 4.901 4.640 0.000 0.000 0.248 18 D C 0.447 176.743 176.300 -0.005 0.000 1.094 18 D CA 0.235 54.232 54.000 -0.005 0.000 0.897 18 D CB 0.577 41.386 40.800 0.014 0.000 1.200 18 D HN 0.107 nan 8.370 nan 0.000 0.429 19 E N 0.872 121.072 120.200 -0.001 0.000 2.115 19 E HA 0.374 4.724 4.350 0.000 0.000 0.282 19 E C -0.300 176.305 176.600 0.009 0.000 0.987 19 E CA -0.664 55.733 56.400 -0.005 0.000 0.797 19 E CB 1.263 30.949 29.700 -0.023 0.000 1.086 19 E HN 0.241 nan 8.360 nan 0.000 0.397 20 V N 0.345 120.278 119.914 0.030 0.000 3.113 20 V HA 0.749 4.869 4.120 0.000 0.000 0.316 20 V C -0.175 175.963 176.094 0.074 0.000 1.125 20 V CA -1.009 61.314 62.300 0.039 0.000 1.026 20 V CB 1.663 33.502 31.823 0.026 0.000 1.080 20 V HN 0.360 nan 8.190 nan 0.000 0.444 21 V N 0.110 120.060 119.914 0.061 0.000 2.715 21 V HA 0.776 4.896 4.120 0.000 0.000 0.310 21 V C -0.679 175.449 176.094 0.057 0.000 1.054 21 V CA -0.836 61.516 62.300 0.087 0.000 0.928 21 V CB 1.418 33.277 31.823 0.059 0.000 1.007 21 V HN 0.802 nan 8.190 nan 0.000 0.437 22 L N 3.684 124.931 121.223 0.040 0.000 2.262 22 L HA 0.732 5.072 4.340 0.000 0.000 0.288 22 L C 0.523 177.524 176.870 0.219 0.000 1.035 22 L CA 0.540 55.398 54.840 0.031 0.000 0.820 22 L CB 1.104 42.995 42.059 -0.280 0.000 1.204 22 L HN 1.085 nan 8.230 nan 0.000 0.424 23 Q N 1.889 121.845 119.800 0.259 0.000 2.348 23 Q HA 0.811 5.151 4.340 0.000 0.000 0.271 23 Q C -0.572 175.501 176.000 0.121 0.000 1.067 23 Q CA -0.583 55.337 55.803 0.195 0.000 0.839 23 Q CB 2.145 30.933 28.738 0.083 0.000 1.354 23 Q HN 0.868 nan 8.270 nan 0.000 0.447 24 C N -1.360 117.878 119.300 -0.102 0.000 2.783 24 C HA 1.014 5.474 4.460 0.000 0.000 0.312 24 C C 0.484 175.338 174.990 -0.227 0.000 1.182 24 C CA -0.370 58.440 59.018 -0.346 0.000 1.432 24 C CB 1.249 28.428 27.740 -0.935 0.000 1.933 24 C HN 1.413 nan 8.230 nan 0.000 0.473 25 S N 1.201 116.785 115.700 -0.193 0.000 2.452 25 S HA 0.857 5.327 4.470 0.000 0.000 0.284 25 S C -0.088 174.429 174.600 -0.138 0.000 1.171 25 S CA 0.145 58.268 58.200 -0.128 0.000 1.064 25 S CB 0.384 63.531 63.200 -0.088 0.000 0.967 25 S HN 2.247 nan 8.310 nan 0.000 0.484 26 A N 2.346 125.101 122.820 -0.110 0.000 2.515 26 A HA 0.867 5.187 4.320 0.000 0.000 0.298 26 A C 0.008 177.555 177.584 -0.062 0.000 1.059 26 A CA -0.343 51.636 52.037 -0.098 0.000 0.698 26 A CB 0.827 19.755 19.000 -0.120 0.000 1.289 26 A HN 1.253 nan 8.150 nan 0.000 0.404 27 T N -1.170 113.355 114.554 -0.049 0.000 2.771 27 T HA 0.685 5.035 4.350 0.000 0.000 0.291 27 T C -0.221 174.464 174.700 -0.026 0.000 0.954 27 T CA 0.092 62.173 62.100 -0.032 0.000 1.045 27 T CB 0.535 69.388 68.868 -0.025 0.000 0.917 27 T HN 2.060 nan 8.240 nan 0.000 0.484 28 V N 1.996 121.899 119.914 -0.019 0.000 2.668 28 V HA 0.850 4.970 4.120 0.000 0.000 0.304 28 V C 0.577 176.668 176.094 -0.006 0.000 1.071 28 V CA -0.833 61.460 62.300 -0.012 0.000 0.894 28 V CB 0.521 32.337 31.823 -0.011 0.000 1.008 28 V HN 2.244 nan 8.190 nan 0.000 0.425 32 Q N 2.667 122.456 119.800 -0.017 0.000 2.288 32 Q HA 0.582 4.922 4.340 0.000 0.000 0.258 32 Q C -0.771 175.215 176.000 -0.023 0.000 0.957 32 Q CA -0.133 55.656 55.803 -0.024 0.000 0.919 32 Q CB 0.615 29.338 28.738 -0.025 0.000 1.185 32 Q HN 0.449 nan 8.270 nan 0.000 0.408 33 L N 1.213 122.419 121.223 -0.029 0.000 2.370 33 L HA 0.793 5.134 4.340 0.000 0.000 0.266 33 L C 0.514 177.363 176.870 -0.035 0.000 1.002 33 L CA -1.263 53.562 54.840 -0.025 0.000 0.818 33 L CB 2.320 44.368 42.059 -0.018 0.000 1.325 33 L HN 0.717 nan 8.230 nan 0.000 0.418 34 K N 3.924 124.309 120.400 -0.025 0.000 2.250 34 K HA 0.600 4.920 4.320 0.000 0.000 0.280 34 K C -0.834 175.757 176.600 -0.016 0.000 1.098 34 K CA -0.180 56.092 56.287 -0.026 0.000 0.916 34 K CB -0.146 32.346 32.500 -0.014 0.000 1.209 34 K HN 0.514 nan 8.250 nan 0.000 0.461 35 L N 2.794 123.999 121.223 -0.031 0.000 2.264 35 L HA 0.433 4.773 4.340 0.000 0.000 0.289 35 L C 0.414 177.305 176.870 0.035 0.000 1.044 35 L CA -0.991 53.844 54.840 -0.007 0.000 0.807 35 L CB 1.156 43.198 42.059 -0.028 0.000 1.192 35 L HN 0.887 nan 8.230 nan 0.000 0.425 36 C N 2.262 121.591 119.300 0.049 0.000 2.411 36 C HA 0.671 5.131 4.460 0.000 0.000 0.330 36 C C 0.023 175.043 174.990 0.050 0.000 1.224 36 C CA -1.394 57.674 59.018 0.084 0.000 1.770 36 C CB 0.962 28.734 27.740 0.054 0.000 2.297 36 C HN 0.707 nan 8.230 nan 0.000 0.507 37 L N 3.072 124.345 121.223 0.084 0.000 2.416 37 L HA 0.561 4.901 4.340 0.000 0.000 0.272 37 L C 0.401 177.252 176.870 -0.032 0.000 1.161 37 L CA 0.960 55.801 54.840 0.001 0.000 0.845 37 L CB 0.558 42.562 42.059 -0.092 0.000 1.119 37 L HN 1.153 nan 8.230 nan 0.000 0.464 38 A N 3.956 126.606 122.820 -0.283 0.000 2.539 38 A HA 0.981 5.301 4.320 0.000 0.000 0.296 38 A C -1.411 175.880 177.584 -0.488 0.000 1.073 38 A CA -0.049 51.720 52.037 -0.447 0.000 0.700 38 A CB 1.626 20.135 19.000 -0.818 0.000 1.296 38 A HN 1.190 nan 8.150 nan 0.000 0.405 39 A N -0.181 122.542 122.820 -0.160 0.000 2.574 39 A HA 0.873 5.193 4.320 0.000 0.000 0.297 39 A C -0.486 177.097 177.584 -0.001 0.000 1.062 39 A CA 0.359 52.361 52.037 -0.058 0.000 0.686 39 A CB 0.997 19.812 19.000 -0.309 0.000 1.285 39 A HN 2.038 nan 8.150 nan 0.000 0.403 40 E N 0.394 120.662 120.200 0.113 0.000 2.202 40 E HA 0.664 5.014 4.350 0.000 0.000 0.272 40 E C 0.544 177.154 176.600 0.018 0.000 0.951 40 E CA -0.425 56.028 56.400 0.089 0.000 0.813 40 E CB 1.453 31.212 29.700 0.099 0.000 1.151 40 E HN 1.981 nan 8.360 nan 0.000 0.398 46 L N 0.755 122.025 121.223 0.079 0.000 2.456 46 L HA 0.468 4.808 4.340 0.000 0.000 0.272 46 L C 0.420 177.393 176.870 0.171 0.000 1.189 46 L CA -0.054 54.851 54.840 0.109 0.000 0.846 46 L CB 1.073 43.190 42.059 0.096 0.000 1.111 46 L HN 0.713 nan 8.230 nan 0.000 0.475 47 C N 4.104 123.499 119.300 0.159 0.000 2.435 47 C HA 0.528 4.988 4.460 0.000 0.000 0.375 47 C C 0.176 175.306 174.990 0.232 0.000 1.281 47 C CA -0.798 58.319 59.018 0.165 0.000 1.963 47 C CB -1.207 26.572 27.740 0.064 0.000 2.490 47 C HN 0.617 nan 8.230 nan 0.000 0.557 48 F N 1.467 121.447 119.950 0.050 0.000 2.556 48 F HA 0.882 5.409 4.527 -0.000 0.000 0.327 48 F C -0.887 174.957 175.800 0.075 0.000 1.059 48 F CA -1.403 56.630 58.000 0.055 0.000 0.953 48 F CB 0.575 39.597 39.000 0.037 0.000 1.227 48 F HN 0.250 nan 8.300 nan 0.000 0.478 49 L N 1.553 122.837 121.223 0.103 0.000 2.334 49 L HA 0.504 4.844 4.340 0.000 0.000 0.275 49 L C -0.592 176.318 176.870 0.065 0.000 1.036 49 L CA -0.581 54.272 54.840 0.021 0.000 0.807 49 L CB 1.794 43.900 42.059 0.079 0.000 1.231 49 L HN 0.707 nan 8.230 nan 0.000 0.438 50 E N 2.809 123.013 120.200 0.007 0.000 2.234 50 E HA 0.379 4.729 4.350 0.000 0.000 0.266 50 E C -2.481 174.141 176.600 0.036 0.000 0.877 50 E CA -1.955 54.476 56.400 0.052 0.000 0.758 50 E CB 2.202 31.917 29.700 0.026 0.000 1.170 50 E HN 0.260 nan 8.360 nan 0.000 0.415 51 P HA 0.050 nan 4.420 nan 0.000 0.274 51 P C -0.710 176.601 177.300 0.019 0.000 1.231 51 P CA -0.355 62.759 63.100 0.024 0.000 0.790 51 P CB 0.619 32.334 31.700 0.025 0.000 0.951 52 T N -1.529 113.032 114.554 0.011 0.000 2.779 52 T HA 0.472 4.822 4.350 0.000 0.000 0.280 52 T C 0.242 174.946 174.700 0.006 0.000 0.987 52 T CA -0.636 61.469 62.100 0.008 0.000 0.966 52 T CB 0.740 69.612 68.868 0.006 0.000 0.933 52 T HN 0.244 nan 8.240 nan 0.000 0.442 60 P HA -0.005 nan 4.420 nan 0.000 0.216 60 P C -0.511 176.789 177.300 -0.001 0.000 1.153 60 P CA 1.386 64.491 63.100 0.009 0.000 0.844 60 P CB 0.120 31.834 31.700 0.023 0.000 0.787 61 D N -1.066 119.330 120.400 -0.005 0.000 2.476 61 D HA 0.327 4.967 4.640 0.000 0.000 0.251 61 D C 0.897 177.170 176.300 -0.045 0.000 1.291 61 D CA -0.589 53.395 54.000 -0.026 0.000 0.939 61 D CB 0.191 40.973 40.800 -0.030 0.000 1.221 61 D HN 0.017 nan 8.370 nan 0.000 0.567 62 L N 1.428 122.622 121.223 -0.049 0.000 2.313 62 L HA 0.395 4.735 4.340 0.000 0.000 0.214 62 L C 2.343 179.151 176.870 -0.103 0.000 1.119 62 L CA 1.615 56.419 54.840 -0.061 0.000 0.809 62 L CB -1.277 40.756 42.059 -0.044 0.000 0.933 62 L HN 0.671 nan 8.230 nan 0.000 0.449 63 A N 0.112 122.866 122.820 -0.110 0.000 1.940 63 A HA 0.062 4.382 4.320 0.000 0.000 0.219 63 A C 2.399 179.840 177.584 -0.239 0.000 1.176 63 A CA 2.701 54.650 52.037 -0.145 0.000 0.631 63 A CB -0.832 18.096 19.000 -0.120 0.000 0.814 63 A HN 1.426 nan 8.150 nan 0.000 0.446 64 I N -2.717 117.722 120.570 -0.218 0.000 3.578 64 I HA 0.099 4.269 4.170 0.000 0.000 0.295 64 I C 2.034 178.083 176.117 -0.112 0.000 1.280 64 I CA 1.253 62.460 61.300 -0.154 0.000 1.347 64 I CB -1.584 36.376 38.000 -0.068 0.000 1.051 64 I HN 0.488 nan 8.210 nan 0.000 0.460 65 C N -0.566 118.631 119.300 -0.171 0.000 2.926 65 C HA 0.343 4.803 4.460 0.000 0.000 0.272 65 C C 1.446 176.333 174.990 -0.172 0.000 1.249 65 C CA -0.888 58.061 59.018 -0.115 0.000 1.691 65 C CB -1.283 26.428 27.740 -0.048 0.000 1.983 65 C HN 0.779 nan 8.230 nan 0.000 0.615 66 C N 2.477 121.575 119.300 -0.338 0.000 2.566 66 C HA 0.529 4.989 4.460 0.000 0.000 0.393 66 C C -0.572 174.110 174.990 -0.513 0.000 1.309 66 C CA 0.033 58.871 59.018 -0.299 0.000 1.801 66 C CB -1.959 25.629 27.740 -0.253 0.000 2.493 66 C HN 0.482 nan 8.230 nan 0.000 0.575 67 F N 3.735 123.594 119.950 -0.152 0.000 2.495 67 F HA 0.479 5.006 4.527 0.000 0.000 0.327 67 F C 0.813 176.546 175.800 -0.112 0.000 1.103 67 F CA -0.313 57.606 58.000 -0.135 0.000 0.949 67 F CB 2.044 40.974 39.000 -0.118 0.000 1.142 67 F HN 0.605 nan 8.300 nan 0.000 0.457 68 T N 2.097 116.689 114.554 0.063 0.000 2.767 68 T HA 0.542 4.892 4.350 0.000 0.000 0.284 68 T C -0.423 174.297 174.700 0.034 0.000 0.973 68 T CA -0.786 61.323 62.100 0.015 0.000 0.996 68 T CB 0.487 69.332 68.868 -0.037 0.000 0.927 68 T HN 0.480 nan 8.240 nan 0.000 0.456 69 L N 3.935 125.167 121.223 0.015 0.000 2.536 69 L HA 0.226 4.566 4.340 0.000 0.000 0.282 69 L C 1.767 178.639 176.870 0.002 0.000 1.174 69 L CA -0.269 54.575 54.840 0.007 0.000 0.989 69 L CB -0.191 41.866 42.059 -0.003 0.000 1.311 69 L HN 0.862 nan 8.230 nan 0.000 0.455 70 E N 2.452 122.666 120.200 0.022 0.000 2.028 70 E HA -0.078 4.272 4.350 0.000 0.000 0.190 70 E C 0.865 177.489 176.600 0.040 0.000 0.984 70 E CA 1.418 57.838 56.400 0.034 0.000 0.800 70 E CB 0.361 30.119 29.700 0.095 0.000 0.758 70 E HN 0.654 nan 8.360 nan 0.000 0.448 71 Q N -0.487 119.348 119.800 0.059 0.000 2.379 71 Q HA 0.554 4.894 4.340 0.000 0.000 0.278 71 Q C -1.144 174.973 176.000 0.195 0.000 1.068 71 Q CA -0.358 55.522 55.803 0.129 0.000 0.816 71 Q CB 1.986 30.847 28.738 0.205 0.000 1.387 71 Q HN 0.069 nan 8.270 nan 0.000 0.413 72 S N 1.103 116.925 115.700 0.202 0.000 2.659 72 S HA 0.850 5.320 4.470 0.000 0.000 0.312 72 S C -1.208 173.549 174.600 0.262 0.000 1.114 72 S CA -0.275 58.070 58.200 0.242 0.000 1.063 72 S CB -0.081 63.205 63.200 0.144 0.000 0.996 72 S HN 0.644 nan 8.310 nan 0.000 0.478 73 L N 3.338 124.706 121.223 0.242 0.000 2.371 73 L HA 0.597 4.937 4.340 0.000 0.000 0.262 73 L C 0.424 177.171 176.870 -0.204 0.000 1.006 73 L CA -0.921 53.942 54.840 0.039 0.000 0.818 73 L CB 2.511 44.510 42.059 -0.100 0.000 1.354 73 L HN 0.741 nan 8.230 nan 0.000 0.415 74 S N 0.168 115.569 115.700 -0.498 0.000 2.608 74 S HA 0.236 4.706 4.470 0.000 0.000 0.261 74 S C 1.129 175.514 174.600 -0.359 0.000 1.314 74 S CA -0.809 56.977 58.200 -0.690 0.000 0.992 74 S CB 1.315 64.125 63.200 -0.650 0.000 0.935 74 S HN 0.333 nan 8.310 nan 0.000 0.564 75 V N 1.289 121.037 119.914 -0.276 0.000 2.287 75 V HA -0.179 3.941 4.120 0.000 0.000 0.248 75 V C 2.874 178.848 176.094 -0.199 0.000 1.053 75 V CA 2.315 64.494 62.300 -0.202 0.000 1.027 75 V CB -1.167 30.580 31.823 -0.127 0.000 0.646 75 V HN 0.941 nan 8.190 nan 0.000 0.447 76 R N 0.224 120.622 120.500 -0.170 0.000 2.092 76 R HA -0.113 4.227 4.340 0.000 0.000 0.231 76 R C 2.278 178.485 176.300 -0.155 0.000 1.119 76 R CA 1.471 57.487 56.100 -0.140 0.000 0.970 76 R CB -0.390 29.847 30.300 -0.106 0.000 0.864 76 R HN 0.499 nan 8.270 nan 0.000 0.440 77 A N 0.974 123.687 122.820 -0.178 0.000 1.969 77 A HA -0.143 4.177 4.320 0.000 0.000 0.218 77 A C 1.973 179.422 177.584 -0.224 0.000 1.169 77 A CA 1.019 52.954 52.037 -0.170 0.000 0.635 77 A CB -0.407 18.500 19.000 -0.156 0.000 0.810 77 A HN 0.381 nan 8.150 nan 0.000 0.445 78 L N -0.669 120.366 121.223 -0.312 0.000 2.044 78 L HA -0.042 4.298 4.340 0.000 0.000 0.205 78 L C 2.818 179.484 176.870 -0.340 0.000 1.075 78 L CA 2.790 57.358 54.840 -0.454 0.000 0.747 78 L CB -1.088 40.587 42.059 -0.641 0.000 0.903 78 L HN 0.456 nan 8.230 nan 0.000 0.435 79 Q N -0.555 119.092 119.800 -0.255 0.000 2.170 79 Q HA -0.224 4.116 4.340 0.000 0.000 0.203 79 Q C 2.220 178.132 176.000 -0.146 0.000 0.976 79 Q CA 1.704 57.395 55.803 -0.188 0.000 0.858 79 Q CB -1.027 27.622 28.738 -0.149 0.000 0.907 79 Q HN 0.687 nan 8.270 nan 0.000 0.433 80 E N -0.617 119.501 120.200 -0.137 0.000 2.208 80 E HA -0.112 4.238 4.350 0.000 0.000 0.193 80 E C 2.195 178.736 176.600 -0.099 0.000 0.988 80 E CA 1.611 57.949 56.400 -0.103 0.000 0.828 80 E CB -0.138 29.508 29.700 -0.090 0.000 0.763 80 E HN 0.709 nan 8.360 nan 0.000 0.478 81 M N 0.129 119.653 119.600 -0.127 0.000 2.200 81 M HA 0.028 4.508 4.480 0.000 0.000 0.265 81 M C 2.455 178.696 176.300 -0.098 0.000 1.066 81 M CA 1.085 56.319 55.300 -0.109 0.000 1.127 81 M CB -1.220 31.299 32.600 -0.136 0.000 1.379 81 M HN 0.105 nan 8.290 nan 0.000 0.420 82 L N 0.357 121.504 121.223 -0.127 0.000 2.109 82 L HA 0.001 4.341 4.340 0.000 0.000 0.207 82 L C 3.044 179.869 176.870 -0.075 0.000 1.086 82 L CA 1.033 55.812 54.840 -0.102 0.000 0.760 82 L CB -0.792 41.188 42.059 -0.131 0.000 0.910 82 L HN 0.539 nan 8.230 nan 0.000 0.437 83 A N 0.144 122.917 122.820 -0.077 0.000 2.119 83 A HA -0.005 4.315 4.320 0.000 0.000 0.217 83 A C 1.339 178.895 177.584 -0.047 0.000 1.153 83 A CA 1.182 53.183 52.037 -0.059 0.000 0.692 83 A CB -1.211 17.753 19.000 -0.061 0.000 0.799 83 A HN 0.505 nan 8.150 nan 0.000 0.458 95 G N -0.185 108.644 108.800 0.048 0.000 2.394 95 G HA2 0.377 4.337 3.960 0.000 0.000 0.214 95 G HA3 0.377 4.337 3.960 0.000 0.000 0.214 95 G C 1.443 176.368 174.900 0.043 0.000 1.176 95 G CA 2.403 47.530 45.100 0.046 0.000 0.786 95 G HN 1.848 nan 8.290 nan 0.000 0.533 96 G N -2.171 106.656 108.800 0.045 0.000 3.382 96 G HA2 0.454 4.414 3.960 0.000 0.000 0.214 96 G HA3 0.454 4.414 3.960 0.000 0.000 0.214 96 G C 0.687 175.626 174.900 0.065 0.000 1.025 96 G CA 0.752 45.883 45.100 0.052 0.000 0.869 96 G HN 2.009 nan 8.290 nan 0.000 0.458 97 G N -0.282 108.547 108.800 0.049 0.000 2.675 97 G HA2 0.392 4.352 3.960 0.000 0.000 0.686 97 G HA3 0.392 4.352 3.960 0.000 0.000 0.686 97 G C 0.019 174.969 174.900 0.084 0.000 1.215 97 G CA 0.183 45.286 45.100 0.006 0.000 0.777 97 G HN 1.840 nan 8.290 nan 0.000 0.638 98 H N -2.930 116.157 119.070 0.028 0.000 2.748 98 H HA -0.077 4.478 4.556 -0.000 0.000 0.322 98 H C 1.099 176.441 175.328 0.024 0.000 1.208 98 H CA 2.329 58.393 56.048 0.026 0.000 1.151 98 H CB -1.793 27.983 29.762 0.023 0.000 1.505 98 H HN 1.808 nan 8.280 nan 0.000 0.429 99 R N 0.698 121.242 120.500 0.073 0.000 2.514 99 R HA 0.502 4.842 4.340 0.000 0.000 0.301 99 R C 0.451 176.760 176.300 0.015 0.000 0.962 99 R CA -0.115 56.012 56.100 0.045 0.000 0.882 99 R CB 0.449 30.770 30.300 0.034 0.000 1.143 99 R HN 0.215 nan 8.270 nan 0.000 0.452 100 T N 3.731 118.278 114.554 -0.011 0.000 2.853 100 T HA 0.242 4.592 4.350 0.000 0.000 0.298 100 T C 0.374 174.999 174.700 -0.125 0.000 0.978 100 T CA -0.101 61.969 62.100 -0.051 0.000 1.152 100 T CB 0.093 68.899 68.868 -0.103 0.000 0.914 100 T HN 0.376 nan 8.240 nan 0.000 0.539 101 L N 4.051 125.203 121.223 -0.118 0.000 2.456 101 L HA 0.367 4.707 4.340 0.000 0.000 0.272 101 L C 0.136 176.820 176.870 -0.310 0.000 1.189 101 L CA 0.514 55.243 54.840 -0.185 0.000 0.846 101 L CB 0.087 42.065 42.059 -0.135 0.000 1.111 101 L HN 0.519 nan 8.230 nan 0.000 0.475 102 L N 2.667 123.639 121.223 -0.418 0.000 2.388 102 L HA 0.428 4.769 4.340 0.000 0.000 0.264 102 L C -1.028 175.675 176.870 -0.279 0.000 0.998 102 L CA -1.012 53.578 54.840 -0.418 0.000 0.817 102 L CB 1.546 43.264 42.059 -0.567 0.000 1.338 102 L HN 0.293 nan 8.230 nan 0.000 0.414 103 Y N 1.043 121.310 120.300 -0.054 0.000 2.465 103 Y HA 0.356 4.907 4.550 0.000 0.000 0.331 103 Y C 1.287 177.181 175.900 -0.009 0.000 1.102 103 Y CA 1.455 59.536 58.100 -0.032 0.000 1.358 103 Y CB 0.793 39.243 38.460 -0.016 0.000 1.213 103 Y HN 0.842 nan 8.280 nan 0.000 0.525 104 G N 1.122 109.943 108.800 0.035 0.000 2.284 104 G HA2 -0.254 3.706 3.960 0.000 0.000 0.216 104 G HA3 -0.254 3.706 3.960 0.000 0.000 0.216 104 G C -0.071 174.857 174.900 0.048 0.000 1.009 104 G CA -0.403 44.692 45.100 -0.009 0.000 0.625 104 G HN 0.656 nan 8.290 nan 0.000 0.501 105 H N 1.373 120.413 119.070 -0.050 0.000 2.679 105 H HA 0.645 5.201 4.556 -0.000 0.000 0.369 105 H C 0.816 176.162 175.328 0.030 0.000 1.178 105 H CA 0.968 57.006 56.048 -0.016 0.000 1.419 105 H CB 1.161 30.914 29.762 -0.016 0.000 1.458 105 H HN 0.682 nan 8.280 nan 0.000 0.605 106 A N 2.676 125.594 122.820 0.165 0.000 2.312 106 A HA 0.576 4.896 4.320 0.000 0.000 0.326 106 A C -0.264 177.585 177.584 0.442 0.000 1.172 106 A CA -0.711 51.494 52.037 0.281 0.000 0.821 106 A CB 0.057 19.195 19.000 0.230 0.000 1.166 106 A HN 0.705 nan 8.150 nan 0.000 0.493 107 I N -0.184 120.628 120.570 0.403 0.000 2.603 107 I HA 0.708 4.878 4.170 0.000 0.000 0.300 107 I C -0.897 175.240 176.117 0.033 0.000 1.017 107 I CA -1.057 60.393 61.300 0.250 0.000 1.098 107 I CB 1.672 39.742 38.000 0.116 0.000 1.279 107 I HN 0.447 nan 8.210 nan 0.000 0.437 108 L N 6.033 127.115 121.223 -0.236 0.000 2.272 108 L HA 0.540 4.880 4.340 0.000 0.000 0.289 108 L C -0.994 175.822 176.870 -0.090 0.000 1.032 108 L CA -0.220 54.332 54.840 -0.480 0.000 0.810 108 L CB 1.173 42.773 42.059 -0.766 0.000 1.205 108 L HN 0.593 nan 8.230 nan 0.000 0.422 109 L N 5.753 126.984 121.223 0.012 0.000 2.276 109 L HA 0.530 4.870 4.340 0.000 0.000 0.286 109 L C -0.037 176.971 176.870 0.229 0.000 1.024 109 L CA -0.349 54.538 54.840 0.079 0.000 0.826 109 L CB 1.138 43.121 42.059 -0.126 0.000 1.211 109 L HN 0.562 nan 8.230 nan 0.000 0.422 110 R N 2.867 123.457 120.500 0.151 0.000 2.229 110 R HA 0.190 4.530 4.340 0.000 0.000 0.332 110 R C -0.250 176.019 176.300 -0.052 0.000 0.989 110 R CA -0.665 55.370 56.100 -0.107 0.000 0.842 110 R CB 0.574 30.702 30.300 -0.288 0.000 1.119 110 R HN 0.564 nan 8.270 nan 0.000 0.456 111 H N 3.815 122.746 119.070 -0.232 0.000 3.082 111 H HA 0.008 4.564 4.556 0.000 0.000 0.275 111 H C 0.530 175.639 175.328 -0.365 0.000 1.032 111 H CA 0.660 56.379 56.048 -0.549 0.000 1.477 111 H CB 1.312 30.801 29.762 -0.454 0.000 1.520 111 H HN 0.844 nan 8.280 nan 0.000 0.521 112 A N 5.292 127.740 122.820 -0.620 0.000 1.933 112 A HA -0.192 4.128 4.320 0.000 0.000 0.218 112 A C 2.259 179.681 177.584 -0.270 0.000 1.175 112 A CA 1.362 53.181 52.037 -0.363 0.000 0.628 112 A CB -0.622 18.197 19.000 -0.302 0.000 0.814 112 A HN 0.943 nan 8.150 nan 0.000 0.444 113 H N 0.316 119.111 119.070 -0.459 0.000 2.423 113 H HA -0.072 4.484 4.556 0.000 0.000 0.297 113 H C 2.009 177.317 175.328 -0.034 0.000 1.075 113 H CA 1.867 57.796 56.048 -0.198 0.000 1.342 113 H CB 0.234 29.906 29.762 -0.150 0.000 1.395 113 H HN 0.599 nan 8.280 nan 0.000 0.530 114 S N -1.071 114.695 115.700 0.110 0.000 2.523 114 S HA 0.194 4.664 4.470 0.000 0.000 0.217 114 S C 1.499 176.068 174.600 -0.052 0.000 0.996 114 S CA 0.707 58.929 58.200 0.036 0.000 0.921 114 S CB 0.437 63.711 63.200 0.122 0.000 0.829 114 S HN 0.700 nan 8.310 nan 0.000 0.495 115 R N 0.189 120.628 120.500 -0.102 0.000 3.863 115 R HA -0.177 4.163 4.340 0.000 0.000 0.313 115 R C 0.109 176.248 176.300 -0.267 0.000 1.202 115 R CA 1.736 57.726 56.100 -0.183 0.000 0.852 115 R CB -2.987 27.235 30.300 -0.132 0.000 1.292 115 R HN 0.685 nan 8.270 nan 0.000 0.519 116 M N -1.312 118.161 119.600 -0.212 0.000 2.706 116 M HA 0.782 5.262 4.480 0.000 0.000 0.304 116 M C -0.263 175.861 176.300 -0.293 0.000 1.217 116 M CA -1.096 54.088 55.300 -0.193 0.000 0.922 116 M CB 1.807 34.390 32.600 -0.028 0.000 1.637 116 M HN 0.256 nan 8.290 nan 0.000 0.492 117 Y N 0.553 120.891 120.300 0.064 0.000 2.377 117 Y HA 0.422 4.971 4.550 -0.000 0.000 0.339 117 Y C -0.408 175.562 175.900 0.117 0.000 1.011 117 Y CA -0.879 57.265 58.100 0.074 0.000 1.093 117 Y CB 1.135 39.587 38.460 -0.012 0.000 1.201 117 Y HN 0.431 nan 8.280 nan 0.000 0.455 118 L N 4.383 125.791 121.223 0.309 0.000 2.530 118 L HA 0.274 4.614 4.340 0.000 0.000 0.273 118 L C -0.087 177.024 176.870 0.403 0.000 1.141 118 L CA 0.493 55.488 54.840 0.259 0.000 0.905 118 L CB -0.483 41.584 42.059 0.012 0.000 1.202 118 L HN 0.683 nan 8.230 nan 0.000 0.473 119 S N 3.595 119.492 115.700 0.328 0.000 2.542 119 S HA 0.400 4.870 4.470 0.000 0.000 0.293 119 S C -0.491 174.255 174.600 0.244 0.000 1.089 119 S CA -0.970 57.375 58.200 0.242 0.000 0.961 119 S CB 1.258 64.524 63.200 0.110 0.000 1.062 119 S HN 0.736 nan 8.310 nan 0.000 0.483 120 C N 5.174 124.503 119.300 0.048 0.000 2.442 120 C HA 0.505 4.965 4.460 0.000 0.000 0.362 120 C C 0.342 175.331 174.990 -0.002 0.000 1.242 120 C CA -0.683 58.344 59.018 0.015 0.000 1.741 120 C CB -2.280 25.284 27.740 -0.292 0.000 2.378 120 C HN 0.800 nan 8.230 nan 0.000 0.549 121 L N 5.342 126.626 121.223 0.101 0.000 2.475 121 L HA 0.393 4.733 4.340 0.000 0.000 0.253 121 L C 1.816 178.791 176.870 0.175 0.000 1.198 121 L CA 0.523 55.431 54.840 0.112 0.000 0.814 121 L CB 0.322 42.463 42.059 0.136 0.000 1.134 121 L HN 0.834 nan 8.230 nan 0.000 0.478 122 T N -1.619 113.044 114.554 0.182 0.000 3.081 122 T HA 0.059 4.409 4.350 0.000 0.000 0.250 122 T C 0.806 175.737 174.700 0.386 0.000 1.100 122 T CA 0.506 62.786 62.100 0.300 0.000 1.038 122 T CB -0.363 68.596 68.868 0.151 0.000 0.962 122 T HN 0.669 nan 8.240 nan 0.000 0.516 123 T N 0.168 114.861 114.554 0.232 0.000 2.889 123 T HA 0.604 4.954 4.350 0.000 0.000 0.291 123 T C 0.229 174.934 174.700 0.008 0.000 0.995 123 T CA -0.608 61.549 62.100 0.096 0.000 1.092 123 T CB 1.386 70.295 68.868 0.069 0.000 0.954 123 T HN 0.066 nan 8.240 nan 0.000 0.506 131 L N -0.431 120.784 121.223 -0.012 0.000 2.928 131 L HA 0.873 5.213 4.340 0.000 0.000 0.246 131 L C 0.400 177.299 176.870 0.048 0.000 1.239 131 L CA -0.436 54.481 54.840 0.128 0.000 1.035 131 L CB 0.562 42.811 42.059 0.316 0.000 1.360 131 L HN 0.698 nan 8.230 nan 0.000 0.529 132 A N -0.601 122.141 122.820 -0.131 0.000 2.572 132 A HA 0.873 5.193 4.320 0.000 0.000 0.295 132 A C -1.556 175.854 177.584 -0.289 0.000 1.072 132 A CA -0.322 51.674 52.037 -0.068 0.000 0.691 132 A CB 1.349 20.362 19.000 0.022 0.000 1.291 132 A HN 0.062 nan 8.150 nan 0.000 0.404 133 F N 0.634 120.602 119.950 0.030 0.000 2.576 133 F HA 0.409 4.936 4.527 0.000 0.000 0.313 133 F C -0.034 175.811 175.800 0.075 0.000 1.078 133 F CA -0.421 57.602 58.000 0.037 0.000 0.921 133 F CB 2.053 41.057 39.000 0.007 0.000 1.232 133 F HN 0.510 nan 8.300 nan 0.000 0.459 134 D N 1.383 121.934 120.400 0.250 0.000 2.339 134 D HA 0.388 5.028 4.640 0.000 0.000 0.245 134 D C -0.702 175.725 176.300 0.212 0.000 1.115 134 D CA 0.233 54.346 54.000 0.189 0.000 0.917 134 D CB 1.893 42.776 40.800 0.137 0.000 1.192 134 D HN 0.074 nan 8.370 nan 0.000 0.428 135 V N 1.033 121.060 119.914 0.188 0.000 2.531 135 V HA 0.716 4.836 4.120 0.000 0.000 0.301 135 V C 0.759 176.940 176.094 0.145 0.000 1.034 135 V CA -0.421 61.997 62.300 0.197 0.000 0.865 135 V CB 1.546 33.482 31.823 0.189 0.000 0.995 135 V HN 0.735 nan 8.190 nan 0.000 0.424 136 G N 3.864 112.751 108.800 0.145 0.000 3.039 136 G HA2 0.733 4.693 3.960 0.000 0.000 0.202 136 G HA3 0.733 4.693 3.960 0.000 0.000 0.202 136 G C -1.492 173.474 174.900 0.109 0.000 1.151 136 G CA -0.684 44.482 45.100 0.110 0.000 0.836 136 G HN 0.506 nan 8.290 nan 0.000 0.598 137 L N 0.276 121.548 121.223 0.081 0.000 2.354 137 L HA 0.648 4.988 4.340 0.000 0.000 0.269 137 L C -0.417 176.508 176.870 0.092 0.000 1.005 137 L CA -0.646 54.242 54.840 0.080 0.000 0.819 137 L CB 2.351 44.415 42.059 0.008 0.000 1.311 137 L HN 0.510 nan 8.230 nan 0.000 0.423 138 Q N 0.244 120.121 119.800 0.128 0.000 2.356 138 Q HA 0.335 4.675 4.340 0.000 0.000 0.270 138 Q C 0.520 176.617 176.000 0.161 0.000 1.058 138 Q CA 0.152 56.031 55.803 0.128 0.000 0.802 138 Q CB 2.322 31.135 28.738 0.125 0.000 1.303 138 Q HN 0.755 nan 8.270 nan 0.000 0.444 139 E N 2.777 123.046 120.200 0.116 0.000 2.077 139 E HA -0.155 4.195 4.350 0.000 0.000 0.193 139 E C -0.226 176.483 176.600 0.180 0.000 0.989 139 E CA 2.077 58.546 56.400 0.114 0.000 0.800 139 E CB -0.387 29.354 29.700 0.070 0.000 0.746 139 E HN 0.785 nan 8.360 nan 0.000 0.452 140 D N -2.982 117.505 120.400 0.146 0.000 2.419 140 D HA 0.590 5.230 4.640 0.000 0.000 0.234 140 D C -0.507 175.759 176.300 -0.058 0.000 1.014 140 D CA -0.293 53.765 54.000 0.098 0.000 0.919 140 D CB 1.877 42.701 40.800 0.040 0.000 1.366 140 D HN 0.206 nan 8.370 nan 0.000 0.490 141 A N 0.717 123.325 122.820 -0.353 0.000 3.168 141 A HA 0.579 4.899 4.320 0.000 0.000 0.260 141 A C 0.414 177.869 177.584 -0.216 0.000 1.598 141 A CA 0.008 51.670 52.037 -0.624 0.000 1.285 141 A CB -1.464 16.773 19.000 -1.272 0.000 1.149 141 A HN 0.815 nan 8.150 nan 0.000 0.630 142 T N -0.639 113.861 114.554 -0.090 0.000 2.829 142 T HA 0.744 5.094 4.350 0.000 0.000 0.280 142 T C 0.557 175.272 174.700 0.024 0.000 0.999 142 T CA 0.088 62.185 62.100 -0.004 0.000 0.983 142 T CB 0.992 69.856 68.868 -0.007 0.000 0.968 142 T HN 2.011 nan 8.240 nan 0.000 0.446 143 G N 1.403 110.237 108.800 0.058 0.000 2.472 143 G HA2 -0.072 3.888 3.960 0.000 0.000 0.205 143 G HA3 -0.072 3.888 3.960 0.000 0.000 0.205 143 G C 0.330 175.292 174.900 0.102 0.000 1.270 143 G CA 0.366 45.489 45.100 0.039 0.000 0.974 143 G HN 0.726 nan 8.290 nan 0.000 0.542 144 E N -0.170 120.049 120.200 0.033 0.000 2.340 144 E HA 0.342 4.692 4.350 0.000 0.000 0.198 144 E C 2.723 179.313 176.600 -0.016 0.000 0.961 144 E CA 0.694 57.110 56.400 0.027 0.000 0.905 144 E CB 0.210 29.857 29.700 -0.088 0.000 0.884 144 E HN 0.760 nan 8.360 nan 0.000 0.491 145 A N 1.354 124.122 122.820 -0.088 0.000 1.948 145 A HA -0.220 4.100 4.320 0.000 0.000 0.220 145 A C 2.299 179.724 177.584 -0.266 0.000 1.177 145 A CA 1.571 53.490 52.037 -0.196 0.000 0.636 145 A CB -1.006 17.924 19.000 -0.115 0.000 0.815 145 A HN 0.552 nan 8.150 nan 0.000 0.449 146 C N -4.206 115.001 119.300 -0.155 0.000 2.578 146 C HA 0.460 4.920 4.460 0.000 0.000 0.285 146 C C 0.164 174.911 174.990 -0.405 0.000 1.297 146 C CA -1.560 57.339 59.018 -0.199 0.000 1.690 146 C CB -2.366 25.243 27.740 -0.218 0.000 1.773 146 C HN 0.464 nan 8.230 nan 0.000 0.594 147 W N 0.320 121.423 121.300 -0.327 0.000 2.532 147 W HA 0.570 5.230 4.660 -0.000 0.000 0.321 147 W C -0.876 175.382 176.519 -0.434 0.000 1.037 147 W CA -0.568 56.639 57.345 -0.229 0.000 1.220 147 W CB 0.714 30.076 29.460 -0.163 0.000 1.361 147 W HN 0.202 nan 8.180 nan 0.000 0.468 148 W N 2.088 123.493 121.300 0.174 0.000 2.739 148 W HA 0.531 5.191 4.660 -0.000 0.000 0.331 148 W C -0.148 176.454 176.519 0.138 0.000 1.049 148 W CA -1.045 56.361 57.345 0.101 0.000 1.234 148 W CB 1.586 31.044 29.460 -0.003 0.000 1.404 148 W HN 0.132 nan 8.180 nan 0.000 0.477 149 T N 0.234 114.998 114.554 0.350 0.000 2.837 149 T HA 0.685 5.035 4.350 0.000 0.000 0.285 149 T C -0.221 174.639 174.700 0.266 0.000 0.984 149 T CA -0.843 61.412 62.100 0.258 0.000 1.049 149 T CB 0.944 69.954 68.868 0.237 0.000 0.947 149 T HN 0.351 nan 8.240 nan 0.000 0.472 150 M N 3.175 122.835 119.600 0.101 0.000 2.180 150 M HA 0.392 4.872 4.480 0.000 0.000 0.358 150 M C -0.613 175.704 176.300 0.027 0.000 1.233 150 M CA -0.245 55.130 55.300 0.125 0.000 1.114 150 M CB 0.498 33.113 32.600 0.025 0.000 1.594 150 M HN 0.753 nan 8.290 nan 0.000 0.467 151 H N 1.689 120.980 119.070 0.369 0.000 2.851 151 H HA 0.497 5.053 4.556 0.000 0.000 0.372 151 H C -2.432 173.037 175.328 0.234 0.000 1.158 151 H CA -1.408 54.832 56.048 0.320 0.000 1.159 151 H CB 1.461 31.361 29.762 0.231 0.000 1.757 151 H HN 0.380 nan 8.280 nan 0.000 0.546 160 G N 3.265 112.153 108.800 0.148 0.000 2.254 160 G HA2 -0.284 3.676 3.960 0.000 0.000 0.225 160 G HA3 -0.284 3.676 3.960 0.000 0.000 0.225 160 G C 0.348 175.286 174.900 0.064 0.000 1.003 160 G CA 0.054 45.211 45.100 0.096 0.000 0.622 160 G HN 0.525 nan 8.290 nan 0.000 0.507 161 E N 1.570 121.848 120.200 0.129 0.000 2.408 161 E HA 0.448 4.798 4.350 0.000 0.000 0.259 161 E C 0.960 177.636 176.600 0.127 0.000 1.110 161 E CA 0.204 56.678 56.400 0.124 0.000 0.929 161 E CB 0.486 30.277 29.700 0.152 0.000 0.971 161 E HN 0.423 nan 8.360 nan 0.000 0.438 162 K N 0.747 121.132 120.400 -0.026 0.000 2.295 162 K HA 0.205 4.525 4.320 0.000 0.000 0.270 162 K C -0.437 176.147 176.600 -0.026 0.000 1.011 162 K CA -0.681 55.505 56.287 -0.168 0.000 0.953 162 K CB 0.928 33.128 32.500 -0.501 0.000 0.956 162 K HN 0.302 nan 8.250 nan 0.000 0.477 163 V N 3.560 123.359 119.914 -0.190 0.000 2.389 163 V HA 0.279 4.399 4.120 0.000 0.000 0.264 163 V C 0.648 176.820 176.094 0.131 0.000 1.049 163 V CA -0.587 61.602 62.300 -0.184 0.000 0.932 163 V CB -0.186 31.378 31.823 -0.431 0.000 1.011 163 V HN 0.741 nan 8.190 nan 0.000 0.475 164 R N 2.944 123.594 120.500 0.250 0.000 2.531 164 R HA 0.485 4.825 4.340 0.000 0.000 0.273 164 R C -0.583 175.789 176.300 0.119 0.000 1.070 164 R CA -0.732 55.517 56.100 0.248 0.000 1.112 164 R CB 1.179 31.611 30.300 0.220 0.000 1.049 164 R HN 0.507 nan 8.270 nan 0.000 0.508 165 V N 2.376 122.320 119.914 0.051 0.000 2.421 165 V HA 0.228 4.348 4.120 0.000 0.000 0.271 165 V C 1.225 177.335 176.094 0.028 0.000 1.031 165 V CA 1.476 63.792 62.300 0.026 0.000 1.032 165 V CB 0.489 32.306 31.823 -0.010 0.000 1.009 165 V HN 1.149 nan 8.190 nan 0.000 0.477 166 G N 4.000 112.828 108.800 0.046 0.000 2.192 166 G HA2 -0.146 3.814 3.960 0.000 0.000 0.193 166 G HA3 -0.146 3.814 3.960 0.000 0.000 0.193 166 G C -0.231 174.710 174.900 0.068 0.000 0.999 166 G CA -0.361 44.766 45.100 0.045 0.000 0.659 166 G HN 0.631 nan 8.290 nan 0.000 0.503 167 D N 1.793 122.255 120.400 0.102 0.000 2.304 167 D HA 0.451 5.091 4.640 0.000 0.000 0.250 167 D C -0.110 176.273 176.300 0.138 0.000 1.107 167 D CA -0.152 53.933 54.000 0.141 0.000 0.885 167 D CB 0.969 41.910 40.800 0.235 0.000 1.192 167 D HN 0.118 nan 8.370 nan 0.000 0.436 168 D N 1.791 122.263 120.400 0.119 0.000 2.351 168 D HA 0.206 4.846 4.640 0.000 0.000 0.251 168 D C 0.095 176.498 176.300 0.173 0.000 1.137 168 D CA 0.048 54.116 54.000 0.113 0.000 0.879 168 D CB 0.985 41.821 40.800 0.060 0.000 1.181 168 D HN 0.198 nan 8.370 nan 0.000 0.448 169 L N 2.229 123.578 121.223 0.210 0.000 2.333 169 L HA 0.497 4.837 4.340 0.000 0.000 0.269 169 L C -0.307 176.742 176.870 0.298 0.000 1.010 169 L CA -1.076 53.931 54.840 0.277 0.000 0.818 169 L CB 2.070 44.282 42.059 0.256 0.000 1.306 169 L HN 0.109 nan 8.230 nan 0.000 0.430 170 I N 3.398 124.164 120.570 0.327 0.000 2.382 170 I HA 0.329 4.499 4.170 0.000 0.000 0.285 170 I C -0.494 175.884 176.117 0.435 0.000 1.007 170 I CA -0.479 61.032 61.300 0.351 0.000 1.142 170 I CB 1.589 39.744 38.000 0.258 0.000 1.289 170 I HN 0.349 nan 8.210 nan 0.000 0.453 171 L N 7.339 128.814 121.223 0.420 0.000 2.264 171 L HA 0.463 4.803 4.340 0.000 0.000 0.289 171 L C -0.041 177.137 176.870 0.513 0.000 1.044 171 L CA -0.319 54.749 54.840 0.380 0.000 0.807 171 L CB 1.550 43.654 42.059 0.076 0.000 1.192 171 L HN 0.225 nan 8.230 nan 0.000 0.425 172 V N 2.101 122.314 119.914 0.499 0.000 2.417 172 V HA 0.394 4.514 4.120 0.000 0.000 0.291 172 V C 0.289 176.519 176.094 0.226 0.000 1.024 172 V CA -0.727 61.759 62.300 0.310 0.000 0.861 172 V CB 1.720 33.634 31.823 0.151 0.000 0.985 172 V HN 0.750 nan 8.190 nan 0.000 0.436 173 S N 3.120 118.816 115.700 -0.007 0.000 2.531 173 S HA 0.173 4.643 4.470 0.000 0.000 0.279 173 S C 1.111 175.535 174.600 -0.293 0.000 1.305 173 S CA -0.493 57.423 58.200 -0.474 0.000 1.058 173 S CB 1.191 63.934 63.200 -0.762 0.000 0.899 173 S HN 0.496 nan 8.310 nan 0.000 0.493 174 V N 5.154 124.909 119.914 -0.266 0.000 2.515 174 V HA -0.080 4.040 4.120 0.000 0.000 0.250 174 V C 2.587 178.563 176.094 -0.196 0.000 1.058 174 V CA 2.058 64.262 62.300 -0.159 0.000 1.064 174 V CB -0.908 30.856 31.823 -0.097 0.000 0.675 174 V HN 0.933 nan 8.190 nan 0.000 0.461 175 S N 0.681 116.221 115.700 -0.267 0.000 2.357 175 S HA -0.143 4.327 4.470 0.000 0.000 0.221 175 S C 2.066 176.500 174.600 -0.277 0.000 1.031 175 S CA 2.036 60.083 58.200 -0.255 0.000 0.982 175 S CB -0.133 62.896 63.200 -0.285 0.000 0.853 175 S HN 0.767 nan 8.310 nan 0.000 0.458 176 S N -0.709 114.785 115.700 -0.343 0.000 2.526 176 S HA 0.355 4.825 4.470 0.000 0.000 0.220 176 S C 0.242 174.667 174.600 -0.292 0.000 1.017 176 S CA 0.215 58.191 58.200 -0.373 0.000 0.930 176 S CB -0.223 62.637 63.200 -0.567 0.000 0.856 176 S HN 0.564 nan 8.310 nan 0.000 0.497 177 E N 0.668 120.711 120.200 -0.262 0.000 2.389 177 E HA -0.173 4.177 4.350 0.000 0.000 0.243 177 E C -0.604 175.780 176.600 -0.360 0.000 1.154 177 E CA 0.281 56.531 56.400 -0.250 0.000 0.723 177 E CB -1.035 28.559 29.700 -0.178 0.000 1.261 177 E HN 0.608 nan 8.360 nan 0.000 0.390 178 R N -0.010 120.281 120.500 -0.349 0.000 2.740 178 R HA 0.436 4.776 4.340 0.000 0.000 0.282 178 R C -0.793 175.401 176.300 -0.177 0.000 0.969 178 R CA -0.816 55.058 56.100 -0.377 0.000 0.918 178 R CB 1.042 31.180 30.300 -0.270 0.000 1.175 178 R HN -0.016 nan 8.270 nan 0.000 0.464 179 Y N 1.459 121.825 120.300 0.110 0.000 2.346 179 Y HA 0.125 4.675 4.550 -0.000 0.000 0.330 179 Y C 0.504 176.597 175.900 0.322 0.000 1.178 179 Y CA -0.622 57.613 58.100 0.225 0.000 1.331 179 Y CB 0.365 38.941 38.460 0.194 0.000 1.253 179 Y HN 0.342 nan 8.280 nan 0.000 0.529 180 L N 4.740 126.274 121.223 0.518 0.000 2.530 180 L HA 0.103 4.443 4.340 0.000 0.000 0.273 180 L C -0.665 176.587 176.870 0.636 0.000 1.141 180 L CA 0.483 55.545 54.840 0.371 0.000 0.905 180 L CB -0.751 41.210 42.059 -0.163 0.000 1.202 180 L HN 0.675 nan 8.230 nan 0.000 0.473 181 H N 3.886 123.196 119.070 0.400 0.000 2.529 181 H HA 0.449 5.005 4.556 0.000 0.000 0.348 181 H C -0.959 174.529 175.328 0.267 0.000 1.079 181 H CA -0.942 55.297 56.048 0.317 0.000 1.198 181 H CB 1.403 31.310 29.762 0.242 0.000 1.521 181 H HN 0.669 nan 8.280 nan 0.000 0.514 182 L N 4.602 125.565 121.223 -0.434 0.000 2.455 182 L HA 0.346 4.686 4.340 0.000 0.000 0.272 182 L C -0.770 175.767 176.870 -0.555 0.000 1.174 182 L CA 0.539 55.140 54.840 -0.398 0.000 0.869 182 L CB 0.393 42.215 42.059 -0.393 0.000 1.130 182 L HN 0.732 nan 8.230 nan 0.000 0.474 183 S N 1.887 117.482 115.700 -0.175 0.000 2.672 183 S HA 0.648 5.118 4.470 0.000 0.000 0.291 183 S C -0.420 174.183 174.600 0.005 0.000 1.145 183 S CA -0.246 57.925 58.200 -0.049 0.000 1.013 183 S CB 1.191 64.433 63.200 0.071 0.000 1.017 183 S HN 0.849 nan 8.310 nan 0.000 0.487 184 T N 0.512 115.072 114.554 0.009 0.000 2.779 184 T HA 0.888 5.238 4.350 0.000 0.000 0.280 184 T C -0.042 174.678 174.700 0.034 0.000 0.987 184 T CA -0.517 61.596 62.100 0.022 0.000 0.966 184 T CB 1.214 70.087 68.868 0.009 0.000 0.933 184 T HN 1.414 nan 8.240 nan 0.000 0.442 190 Q N -0.624 119.238 119.800 0.104 0.000 2.385 190 Q HA 0.966 5.306 4.340 0.000 0.000 0.262 190 Q C -0.302 175.767 176.000 0.116 0.000 1.050 190 Q CA -0.239 55.643 55.803 0.132 0.000 0.903 190 Q CB 2.352 31.164 28.738 0.122 0.000 1.325 190 Q HN 1.894 nan 8.270 nan 0.000 0.485 191 V N 0.717 120.711 119.914 0.134 0.000 2.769 191 V HA 0.763 4.883 4.120 0.000 0.000 0.312 191 V C -1.752 174.440 176.094 0.163 0.000 1.061 191 V CA 0.198 62.588 62.300 0.150 0.000 0.931 191 V CB 2.009 33.914 31.823 0.137 0.000 1.010 191 V HN 1.229 nan 8.190 nan 0.000 0.433 192 D N 4.160 124.688 120.400 0.214 0.000 2.664 192 D HA 0.695 5.335 4.640 0.000 0.000 0.292 192 D C -0.892 175.595 176.300 0.311 0.000 1.214 192 D CA -0.414 53.733 54.000 0.246 0.000 0.932 192 D CB 1.865 42.800 40.800 0.225 0.000 1.420 192 D HN 0.786 nan 8.370 nan 0.000 0.471 193 A N -0.126 122.874 122.820 0.300 0.000 2.273 193 A HA 0.703 5.023 4.320 0.000 0.000 0.315 193 A C -0.235 177.453 177.584 0.174 0.000 1.256 193 A CA -0.120 52.083 52.037 0.277 0.000 0.851 193 A CB 0.194 19.343 19.000 0.249 0.000 1.172 193 A HN 0.955 nan 8.150 nan 0.000 0.508 194 S N 0.951 116.711 115.700 0.099 0.000 2.776 194 S HA 0.688 5.158 4.470 0.000 0.000 0.292 194 S C 0.005 174.528 174.600 -0.128 0.000 1.187 194 S CA -0.516 57.642 58.200 -0.071 0.000 0.834 194 S CB 0.193 63.403 63.200 0.016 0.000 1.199 194 S HN 0.330 nan 8.310 nan 0.000 0.514 195 F N 0.836 120.844 119.950 0.098 0.000 2.367 195 F HA 0.308 4.835 4.527 0.000 0.000 0.298 195 F C 1.241 177.167 175.800 0.211 0.000 1.094 195 F CA 0.215 58.306 58.000 0.152 0.000 1.409 195 F CB -0.141 38.910 39.000 0.083 0.000 1.064 195 F HN 0.192 nan 8.300 nan 0.000 0.528 196 M N 2.075 121.754 119.600 0.132 0.000 2.217 196 M HA 0.181 4.661 4.480 0.000 0.000 0.354 196 M C 0.099 176.355 176.300 -0.073 0.000 1.225 196 M CA -0.018 55.216 55.300 -0.109 0.000 1.137 196 M CB 0.520 32.844 32.600 -0.459 0.000 1.576 196 M HN 0.246 nan 8.290 nan 0.000 0.461 197 Q N 0.990 120.754 119.800 -0.060 0.000 2.248 197 Q HA 0.758 5.098 4.340 0.000 0.000 0.263 197 Q C -1.263 174.808 176.000 0.119 0.000 1.007 197 Q CA -0.808 54.960 55.803 -0.059 0.000 0.877 197 Q CB 1.662 30.029 28.738 -0.618 0.000 1.315 197 Q HN 0.598 nan 8.270 nan 0.000 0.454 198 T N 1.760 116.389 114.554 0.125 0.000 2.881 198 T HA 0.386 4.736 4.350 0.000 0.000 0.290 198 T C -0.839 173.730 174.700 -0.217 0.000 1.000 198 T CA -0.666 61.374 62.100 -0.099 0.000 0.978 198 T CB 0.915 69.636 68.868 -0.245 0.000 0.997 198 T HN 0.395 nan 8.240 nan 0.000 0.443 199 L N 3.129 124.188 121.223 -0.273 0.000 2.360 199 L HA 0.434 4.774 4.340 0.000 0.000 0.276 199 L C -0.675 176.003 176.870 -0.320 0.000 1.121 199 L CA 0.149 54.889 54.840 -0.166 0.000 0.845 199 L CB 0.010 42.009 42.059 -0.099 0.000 1.143 199 L HN 0.620 nan 8.230 nan 0.000 0.452 200 W N 2.600 123.904 121.300 0.006 0.000 2.639 200 W HA 0.505 5.165 4.660 0.000 0.000 0.347 200 W C -0.311 176.206 176.519 -0.004 0.000 1.067 200 W CA -0.552 56.782 57.345 -0.018 0.000 1.218 200 W CB 1.194 30.625 29.460 -0.050 0.000 1.393 200 W HN 0.363 nan 8.180 nan 0.000 0.557 201 N N 2.064 120.911 118.700 0.245 0.000 2.399 201 N HA 0.418 5.158 4.740 0.000 0.000 0.280 201 N C -0.935 174.648 175.510 0.122 0.000 1.008 201 N CA -0.625 52.511 53.050 0.144 0.000 0.894 201 N CB 1.219 39.757 38.487 0.085 0.000 1.273 201 N HN 0.200 nan 8.380 nan 0.000 0.486 202 M N 1.126 120.774 119.600 0.081 0.000 2.365 202 M HA 0.286 4.766 4.480 0.000 0.000 0.350 202 M C 0.299 176.620 176.300 0.035 0.000 1.274 202 M CA -0.384 54.938 55.300 0.036 0.000 1.252 202 M CB -0.229 32.371 32.600 0.001 0.000 1.297 202 M HN 0.638 nan 8.290 nan 0.000 0.438 203 N N 4.885 123.607 118.700 0.037 0.000 2.422 203 N HA 0.545 5.285 4.740 0.000 0.000 0.266 203 N C -2.773 172.750 175.510 0.022 0.000 1.007 203 N CA -1.681 51.386 53.050 0.028 0.000 0.941 203 N CB 0.339 38.842 38.487 0.028 0.000 1.115 203 N HN 0.280 nan 8.380 nan 0.000 0.492 204 P HA 0.527 nan 4.420 nan 0.000 0.272 204 P C 1.243 178.548 177.300 0.009 0.000 1.240 204 P CA 1.102 64.210 63.100 0.014 0.000 0.791 204 P CB 0.183 31.891 31.700 0.013 0.000 0.978 205 I N 0.000 120.573 120.570 0.005 0.000 2.984 205 I HA 0.000 4.170 4.170 0.000 0.000 0.288 205 I CA 0.000 61.299 61.300 -0.001 0.000 1.566 205 I CB 0.000 37.999 38.000 -0.001 0.000 1.214 205 I HN 0.000 nan 8.210 nan 0.000 0.494