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 2dze_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSIVNILSVN VLNNPAKFSD PYKFEITFEC LEPLKSDLEW KLTYVGSATS DATA SEQUENCE QSYDQILDTL LVGPIPIGIN KFVFEADPPN IDLLPQLSDV LGVTVILLSC DATA SEQUENCE AYEDNEFVRV GYYVNNEMEG LNLQEMDDAE IKKVKVDISK VWRSILAEKP DATA SEQUENCE RVTRFNIQWD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.453 176.300 0.255 0.000 1.140 1 M CA 0.000 55.542 55.300 0.403 0.000 0.988 1 M CB 0.000 32.880 32.600 0.466 0.000 1.302 2 S N -0.757 115.012 115.700 0.115 0.000 2.382 2 S HA -0.055 3.867 4.470 -0.913 0.000 0.228 2 S C 1.769 176.081 174.600 -0.481 0.000 1.027 2 S CA 1.794 59.894 58.200 -0.168 0.000 0.991 2 S CB -0.618 62.503 63.200 -0.131 0.000 0.823 2 S HN 0.895 nan 8.310 nan 0.000 0.469 3 I N 1.111 120.996 120.570 -1.142 0.000 2.406 3 I HA 0.076 3.698 4.170 -0.913 0.000 0.249 3 I C 0.051 175.688 176.117 -0.800 0.000 1.122 3 I CA 0.479 61.078 61.300 -1.168 0.000 1.431 3 I CB 0.064 37.048 38.000 -1.693 0.000 1.087 3 I HN 0.178 nan 8.210 nan 0.000 0.424 4 V N 2.370 121.792 119.914 -0.821 0.000 2.448 4 V HA 0.357 3.929 4.120 -0.913 0.000 0.295 4 V C -0.747 175.367 176.094 0.034 0.000 1.025 4 V CA -0.725 61.408 62.300 -0.277 0.000 0.859 4 V CB 1.573 33.225 31.823 -0.285 0.000 0.988 4 V HN 0.215 nan 8.190 nan 0.000 0.431 5 N N 4.525 123.326 118.700 0.169 0.000 2.399 5 N HA 0.525 4.718 4.740 -0.913 0.000 0.284 5 N C -0.707 175.003 175.510 0.334 0.000 1.025 5 N CA -0.441 52.744 53.050 0.225 0.000 0.885 5 N CB 2.643 41.207 38.487 0.129 0.000 1.339 5 N HN 0.545 nan 8.380 nan 0.000 0.487 6 I N 2.634 123.416 120.570 0.352 0.000 2.533 6 I HA 0.017 3.639 4.170 -0.913 0.000 0.284 6 I C 1.386 177.664 176.117 0.269 0.000 1.109 6 I CA 0.011 61.545 61.300 0.390 0.000 1.412 6 I CB 0.840 39.062 38.000 0.370 0.000 1.396 6 I HN 0.410 nan 8.210 nan 0.000 0.543 7 L N 4.283 125.661 121.223 0.258 0.000 2.388 7 L HA 0.173 3.965 4.340 -0.913 0.000 0.209 7 L C 0.808 177.761 176.870 0.138 0.000 1.061 7 L CA 0.552 55.491 54.840 0.165 0.000 0.834 7 L CB 0.144 42.284 42.059 0.135 0.000 1.029 7 L HN 0.624 nan 8.230 nan 0.000 0.473 8 S N -0.832 114.960 115.700 0.153 0.000 2.535 8 S HA 0.640 4.562 4.470 -0.913 0.000 0.272 8 S C -1.424 173.254 174.600 0.130 0.000 1.149 8 S CA -0.522 57.750 58.200 0.120 0.000 0.888 8 S CB 1.916 65.162 63.200 0.077 0.000 1.110 8 S HN -0.199 nan 8.310 nan 0.000 0.463 9 V N 4.831 124.828 119.914 0.138 0.000 2.524 9 V HA 0.579 4.151 4.120 -0.913 0.000 0.297 9 V C -0.964 175.200 176.094 0.117 0.000 1.035 9 V CA -0.875 61.521 62.300 0.161 0.000 0.867 9 V CB 1.856 33.855 31.823 0.294 0.000 1.004 9 V HN 0.853 nan 8.190 nan 0.000 0.426 10 N N 2.520 121.242 118.700 0.036 0.000 2.314 10 N HA 0.532 4.725 4.740 -0.913 0.000 0.294 10 N C -0.701 174.707 175.510 -0.170 0.000 1.029 10 N CA -0.375 52.648 53.050 -0.046 0.000 0.845 10 N CB 2.678 41.138 38.487 -0.046 0.000 1.321 10 N HN 0.398 nan 8.380 nan 0.000 0.481 11 V N 4.033 123.772 119.914 -0.291 0.000 2.408 11 V HA 0.145 3.717 4.120 -0.913 0.000 0.267 11 V C 1.900 177.822 176.094 -0.287 0.000 1.047 11 V CA -0.214 61.795 62.300 -0.485 0.000 0.937 11 V CB 0.596 32.079 31.823 -0.568 0.000 0.999 11 V HN 0.597 nan 8.190 nan 0.000 0.472 12 L N 3.643 124.713 121.223 -0.255 0.000 2.056 12 L HA 0.002 3.795 4.340 -0.913 0.000 0.207 12 L C 0.993 177.786 176.870 -0.128 0.000 1.078 12 L CA 0.967 55.717 54.840 -0.150 0.000 0.749 12 L CB -0.122 41.869 42.059 -0.114 0.000 0.901 12 L HN 0.881 nan 8.230 nan 0.000 0.433 13 N N 0.182 118.790 118.700 -0.153 0.000 2.569 13 N HA 0.224 4.416 4.740 -0.913 0.000 0.254 13 N C -1.287 174.164 175.510 -0.098 0.000 1.004 13 N CA -0.268 52.720 53.050 -0.102 0.000 0.904 13 N CB 1.216 39.645 38.487 -0.097 0.000 1.165 13 N HN -0.018 nan 8.380 nan 0.000 0.513 14 N N 2.068 120.734 118.700 -0.057 0.000 2.648 14 N HA 0.354 4.546 4.740 -0.913 0.000 0.272 14 N C -2.737 172.770 175.510 -0.004 0.000 1.118 14 N CA -0.693 52.333 53.050 -0.040 0.000 0.973 14 N CB 1.921 40.351 38.487 -0.094 0.000 1.565 14 N HN 0.376 nan 8.380 nan 0.000 0.542 15 P HA 0.703 nan 4.420 nan 0.000 0.277 15 P C -1.230 176.190 177.300 0.200 0.000 1.276 15 P CA -0.575 62.592 63.100 0.113 0.000 0.788 15 P CB 1.022 32.795 31.700 0.122 0.000 1.114 16 A N -0.368 122.605 122.820 0.255 0.000 2.602 16 A HA 0.528 4.301 4.320 -0.913 0.000 0.290 16 A C -0.708 176.856 177.584 -0.035 0.000 1.114 16 A CA -0.821 51.291 52.037 0.125 0.000 0.683 16 A CB 1.084 20.031 19.000 -0.089 0.000 1.281 16 A HN 0.391 nan 8.150 nan 0.000 0.416 17 K N 0.318 120.471 120.400 -0.412 0.000 2.355 17 K HA 0.129 3.901 4.320 -0.913 0.000 0.270 17 K C 0.736 177.177 176.600 -0.264 0.000 1.003 17 K CA -0.119 55.831 56.287 -0.561 0.000 0.957 17 K CB 0.204 32.344 32.500 -0.599 0.000 0.939 17 K HN 0.698 nan 8.250 nan 0.000 0.482 18 F N 2.145 121.924 119.950 -0.285 0.000 2.120 18 F HA -0.268 3.727 4.527 -0.886 0.000 0.300 18 F C 1.737 177.391 175.800 -0.243 0.000 1.095 18 F CA 1.877 59.760 58.000 -0.195 0.000 1.249 18 F CB 0.163 39.082 39.000 -0.134 0.000 0.995 18 F HN 0.461 nan 8.300 nan 0.000 0.480 19 S N -0.548 115.126 115.700 -0.044 0.000 2.603 19 S HA -0.024 3.898 4.470 -0.913 0.000 0.220 19 S C -0.046 174.417 174.600 -0.229 0.000 0.967 19 S CA -0.046 58.090 58.200 -0.106 0.000 0.920 19 S CB -0.478 62.710 63.200 -0.019 0.000 0.773 19 S HN 0.250 nan 8.310 nan 0.000 0.529 20 D N 3.105 123.323 120.400 -0.303 0.000 2.389 20 D HA 0.241 4.333 4.640 -0.913 0.000 0.247 20 D C -2.432 173.637 176.300 -0.384 0.000 1.128 20 D CA -1.639 52.185 54.000 -0.293 0.000 0.884 20 D CB 0.450 41.081 40.800 -0.280 0.000 1.194 20 D HN 0.064 nan 8.370 nan 0.000 0.441 21 P HA -0.017 nan 4.420 nan 0.000 0.267 21 P C -0.585 176.565 177.300 -0.250 0.000 1.200 21 P CA 0.216 63.195 63.100 -0.202 0.000 0.772 21 P CB 0.224 31.886 31.700 -0.063 0.000 0.855 22 Y N 1.154 121.402 120.300 -0.087 0.000 2.309 22 Y HA 0.269 4.412 4.550 -0.679 0.000 0.327 22 Y C 1.159 177.018 175.900 -0.069 0.000 1.172 22 Y CA 0.444 58.493 58.100 -0.084 0.000 1.280 22 Y CB 0.855 39.342 38.460 0.045 0.000 1.234 22 Y HN 0.090 nan 8.280 nan 0.000 0.512 23 K N 4.134 124.518 120.400 -0.027 0.000 2.535 23 K HA 0.394 4.166 4.320 -0.913 0.000 0.253 23 K C -1.768 174.707 176.600 -0.209 0.000 0.953 23 K CA -0.471 55.792 56.287 -0.041 0.000 0.863 23 K CB 1.202 33.663 32.500 -0.065 0.000 1.111 23 K HN 0.449 nan 8.250 nan 0.000 0.431 24 F N 1.686 121.569 119.950 -0.112 0.000 2.402 24 F HA 0.211 4.575 4.527 -0.272 0.000 0.355 24 F C 0.478 176.147 175.800 -0.218 0.000 1.123 24 F CA -0.734 57.172 58.000 -0.157 0.000 1.021 24 F CB 1.640 40.533 39.000 -0.178 0.000 1.160 24 F HN 0.440 nan 8.300 nan 0.000 0.451 25 E N 5.018 125.170 120.200 -0.080 0.000 2.167 25 E HA 0.510 4.312 4.350 -0.913 0.000 0.284 25 E C -1.090 175.403 176.600 -0.179 0.000 1.016 25 E CA -0.289 56.013 56.400 -0.164 0.000 0.817 25 E CB 0.744 30.381 29.700 -0.105 0.000 1.080 25 E HN 0.549 nan 8.360 nan 0.000 0.397 26 I N 3.794 124.137 120.570 -0.379 0.000 2.436 26 I HA 0.262 3.884 4.170 -0.913 0.000 0.289 26 I C -0.465 175.597 176.117 -0.091 0.000 1.010 26 I CA -0.636 60.495 61.300 -0.282 0.000 1.098 26 I CB 2.285 39.915 38.000 -0.616 0.000 1.266 26 I HN 0.404 nan 8.210 nan 0.000 0.434 27 T N 6.301 120.898 114.554 0.072 0.000 2.823 27 T HA 0.723 4.525 4.350 -0.913 0.000 0.279 27 T C -0.633 174.239 174.700 0.286 0.000 0.998 27 T CA -0.439 61.719 62.100 0.097 0.000 0.994 27 T CB 1.128 70.020 68.868 0.041 0.000 0.960 27 T HN 0.430 nan 8.240 nan 0.000 0.448 28 F N -0.173 119.900 119.950 0.205 0.000 2.692 28 F HA 0.815 4.793 4.527 -0.915 0.000 0.320 28 F C -0.811 175.086 175.800 0.163 0.000 1.123 28 F CA -1.436 56.704 58.000 0.233 0.000 0.961 28 F CB 1.347 40.581 39.000 0.389 0.000 1.383 28 F HN 0.572 nan 8.300 nan 0.000 0.483 29 E N 0.403 120.826 120.200 0.372 0.000 2.212 29 E HA 0.561 4.364 4.350 -0.913 0.000 0.268 29 E C -1.843 174.931 176.600 0.290 0.000 0.902 29 E CA -0.991 55.523 56.400 0.190 0.000 0.779 29 E CB 1.999 31.757 29.700 0.097 0.000 1.172 29 E HN 0.879 nan 8.360 nan 0.000 0.409 30 C N 5.206 124.608 119.300 0.171 0.000 2.271 30 C HA 0.385 4.297 4.460 -0.913 0.000 0.323 30 C C 1.106 176.077 174.990 -0.031 0.000 1.245 30 C CA -0.569 58.503 59.018 0.090 0.000 1.548 30 C CB -1.039 26.797 27.740 0.161 0.000 2.214 30 C HN 0.972 nan 8.230 nan 0.000 0.477 31 L N 2.941 124.096 121.223 -0.114 0.000 2.270 31 L HA 0.243 4.035 4.340 -0.913 0.000 0.210 31 L C 1.094 177.886 176.870 -0.129 0.000 1.104 31 L CA 1.079 55.849 54.840 -0.118 0.000 0.804 31 L CB -0.138 41.834 42.059 -0.145 0.000 0.937 31 L HN 0.706 nan 8.230 nan 0.000 0.450 32 E N -0.901 119.195 120.200 -0.173 0.000 2.383 32 E HA 0.312 4.115 4.350 -0.913 0.000 0.275 32 E C -2.472 174.048 176.600 -0.133 0.000 0.918 32 E CA -2.141 54.170 56.400 -0.148 0.000 0.764 32 E CB 2.482 32.070 29.700 -0.187 0.000 1.252 32 E HN -0.225 nan 8.360 nan 0.000 0.449 33 P HA -0.010 nan 4.420 nan 0.000 0.265 33 P C -0.870 176.398 177.300 -0.054 0.000 1.187 33 P CA 0.557 63.630 63.100 -0.046 0.000 0.766 33 P CB 0.494 32.182 31.700 -0.020 0.000 0.820 34 L N 2.794 124.012 121.223 -0.008 0.000 2.386 34 L HA 0.328 4.121 4.340 -0.913 0.000 0.271 34 L C 1.657 178.619 176.870 0.153 0.000 0.993 34 L CA -0.771 54.099 54.840 0.049 0.000 0.819 34 L CB 1.947 44.002 42.059 -0.006 0.000 1.294 34 L HN 0.243 nan 8.230 nan 0.000 0.414 35 K N 0.383 120.918 120.400 0.225 0.000 2.097 35 K HA -0.013 3.759 4.320 -0.913 0.000 0.206 35 K C 0.321 177.014 176.600 0.154 0.000 1.049 35 K CA 1.019 57.405 56.287 0.165 0.000 0.933 35 K CB 0.119 32.704 32.500 0.142 0.000 0.717 35 K HN 0.588 nan 8.250 nan 0.000 0.442 36 S N 0.098 115.952 115.700 0.256 0.000 2.751 36 S HA 0.240 4.163 4.470 -0.913 0.000 0.310 36 S C -0.820 173.901 174.600 0.202 0.000 1.128 36 S CA -1.071 57.189 58.200 0.101 0.000 0.931 36 S CB 1.391 64.471 63.200 -0.200 0.000 1.177 36 S HN 0.023 nan 8.310 nan 0.000 0.530 37 D N 1.022 121.467 120.400 0.076 0.000 2.357 37 D HA 0.297 4.389 4.640 -0.913 0.000 0.242 37 D C -0.273 176.110 176.300 0.139 0.000 1.153 37 D CA 0.026 54.082 54.000 0.093 0.000 0.918 37 D CB 0.409 41.223 40.800 0.023 0.000 1.181 37 D HN 0.257 nan 8.370 nan 0.000 0.435 38 L N 0.935 122.233 121.223 0.125 0.000 2.350 38 L HA 0.238 4.031 4.340 -0.913 0.000 0.275 38 L C 0.730 177.556 176.870 -0.073 0.000 1.099 38 L CA -0.287 54.577 54.840 0.041 0.000 0.808 38 L CB 0.751 42.776 42.059 -0.056 0.000 1.149 38 L HN 0.314 nan 8.230 nan 0.000 0.442 39 E N 2.471 122.570 120.200 -0.169 0.000 2.102 39 E HA 0.229 4.031 4.350 -0.913 0.000 0.263 39 E C -1.576 174.873 176.600 -0.253 0.000 0.894 39 E CA -0.639 55.674 56.400 -0.146 0.000 0.746 39 E CB 0.753 30.388 29.700 -0.108 0.000 1.129 39 E HN 0.335 nan 8.360 nan 0.000 0.416 40 W N 3.707 124.918 121.300 -0.148 0.000 2.381 40 W HA 0.415 4.504 4.660 -0.953 0.000 0.329 40 W C 0.237 176.754 176.519 -0.004 0.000 1.157 40 W CA -0.500 56.779 57.345 -0.111 0.000 1.240 40 W CB 1.144 30.455 29.460 -0.248 0.000 1.199 40 W HN 0.321 nan 8.180 nan 0.000 0.579 41 K N 2.224 122.896 120.400 0.454 0.000 2.502 41 K HA 0.666 4.438 4.320 -0.913 0.000 0.257 41 K C -1.850 174.960 176.600 0.349 0.000 0.938 41 K CA -0.733 55.790 56.287 0.394 0.000 0.819 41 K CB 1.484 34.067 32.500 0.138 0.000 1.333 41 K HN 0.548 nan 8.250 nan 0.000 0.434 42 L N 2.197 123.515 121.223 0.158 0.000 2.362 42 L HA 0.480 4.272 4.340 -0.913 0.000 0.275 42 L C -0.898 175.925 176.870 -0.079 0.000 0.998 42 L CA -0.537 54.216 54.840 -0.145 0.000 0.820 42 L CB 2.435 44.190 42.059 -0.506 0.000 1.270 42 L HN 0.661 nan 8.230 nan 0.000 0.415 43 T N 1.687 116.194 114.554 -0.078 0.000 2.809 43 T HA 0.274 4.077 4.350 -0.913 0.000 0.284 43 T C -1.045 173.664 174.700 0.014 0.000 0.992 43 T CA -0.353 61.742 62.100 -0.008 0.000 0.957 43 T CB 0.783 69.648 68.868 -0.006 0.000 0.942 43 T HN 0.281 nan 8.240 nan 0.000 0.439 44 Y N 3.843 124.111 120.300 -0.055 0.000 2.365 44 Y HA 0.509 4.491 4.550 -0.946 0.000 0.340 44 Y C -0.591 175.336 175.900 0.045 0.000 1.016 44 Y CA -0.538 57.556 58.100 -0.012 0.000 1.196 44 Y CB 0.606 39.081 38.460 0.024 0.000 1.167 44 Y HN 0.358 nan 8.280 nan 0.000 0.509 45 V N 7.743 127.413 119.914 -0.407 0.000 2.294 45 V HA 0.242 3.815 4.120 -0.913 0.000 0.272 45 V C 0.875 176.691 176.094 -0.463 0.000 1.027 45 V CA 0.284 62.418 62.300 -0.276 0.000 0.823 45 V CB 0.821 32.560 31.823 -0.140 0.000 1.030 45 V HN 1.120 nan 8.190 nan 0.000 0.457 46 G N 3.134 111.747 108.800 -0.310 0.000 2.464 46 G HA2 -0.008 3.405 3.960 -0.913 0.000 0.217 46 G HA3 -0.008 3.405 3.960 -0.913 0.000 0.217 46 G C 0.704 175.561 174.900 -0.072 0.000 1.138 46 G CA 0.759 45.742 45.100 -0.195 0.000 0.793 46 G HN 0.644 nan 8.290 nan 0.000 0.539 47 S N -1.070 114.642 115.700 0.020 0.000 2.521 47 S HA 0.614 4.536 4.470 -0.913 0.000 0.295 47 S C 0.839 175.464 174.600 0.043 0.000 1.098 47 S CA 0.178 58.401 58.200 0.037 0.000 0.999 47 S CB 1.835 65.118 63.200 0.139 0.000 1.034 47 S HN 0.359 nan 8.310 nan 0.000 0.483 48 A N 3.012 125.854 122.820 0.038 0.000 2.169 48 A HA 0.116 3.888 4.320 -0.913 0.000 0.212 48 A C 1.922 179.535 177.584 0.049 0.000 1.153 48 A CA 1.402 53.468 52.037 0.048 0.000 0.756 48 A CB -0.939 18.098 19.000 0.061 0.000 0.813 48 A HN 1.010 nan 8.150 nan 0.000 0.471 49 T N -2.496 112.091 114.554 0.054 0.000 2.939 49 T HA 0.168 3.970 4.350 -0.913 0.000 0.254 49 T C 1.079 175.812 174.700 0.055 0.000 1.041 49 T CA 1.031 63.162 62.100 0.052 0.000 1.142 49 T CB -0.414 68.486 68.868 0.055 0.000 0.874 49 T HN 0.763 nan 8.240 nan 0.000 0.452 50 S N -0.153 115.592 115.700 0.076 0.000 2.697 50 S HA 0.498 4.421 4.470 -0.913 0.000 0.289 50 S C -0.151 174.488 174.600 0.066 0.000 1.149 50 S CA -0.925 57.312 58.200 0.063 0.000 0.850 50 S CB 2.035 65.273 63.200 0.063 0.000 1.151 50 S HN 0.182 nan 8.310 nan 0.000 0.491 51 Q N 0.460 120.278 119.800 0.030 0.000 2.319 51 Q HA 0.267 4.059 4.340 -0.913 0.000 0.202 51 Q C 1.584 177.578 176.000 -0.009 0.000 0.896 51 Q CA 0.242 56.056 55.803 0.019 0.000 0.942 51 Q CB 0.163 28.901 28.738 -0.000 0.000 1.083 51 Q HN 0.707 nan 8.270 nan 0.000 0.510 52 S N 0.207 115.872 115.700 -0.058 0.000 2.392 52 S HA -0.196 3.726 4.470 -0.913 0.000 0.232 52 S C 0.811 175.234 174.600 -0.293 0.000 1.041 52 S CA 1.360 59.430 58.200 -0.217 0.000 1.026 52 S CB -0.227 62.763 63.200 -0.351 0.000 0.845 52 S HN 0.488 nan 8.310 nan 0.000 0.465 53 Y N 1.219 121.544 120.300 0.041 0.000 2.532 53 Y HA 0.240 4.239 4.550 -0.918 0.000 0.283 53 Y C -0.074 175.877 175.900 0.084 0.000 1.181 53 Y CA -0.807 57.336 58.100 0.071 0.000 1.256 53 Y CB 0.064 38.566 38.460 0.071 0.000 1.112 53 Y HN 0.065 nan 8.280 nan 0.000 0.521 54 D N 1.410 121.896 120.400 0.144 0.000 2.389 54 D HA 0.124 4.217 4.640 -0.913 0.000 0.247 54 D C -0.315 176.076 176.300 0.151 0.000 1.128 54 D CA 0.352 54.423 54.000 0.118 0.000 0.884 54 D CB 0.751 41.582 40.800 0.051 0.000 1.194 54 D HN 0.297 nan 8.370 nan 0.000 0.441 55 Q N 1.380 121.304 119.800 0.206 0.000 2.321 55 Q HA 0.453 4.246 4.340 -0.913 0.000 0.270 55 Q C -0.394 175.682 176.000 0.127 0.000 1.032 55 Q CA -0.647 55.261 55.803 0.174 0.000 0.784 55 Q CB 2.276 31.143 28.738 0.214 0.000 1.264 55 Q HN 0.390 nan 8.270 nan 0.000 0.448 56 I N 3.987 124.607 120.570 0.082 0.000 2.421 56 I HA -0.065 3.557 4.170 -0.913 0.000 0.291 56 I C 1.071 177.231 176.117 0.072 0.000 1.089 56 I CA 0.192 61.532 61.300 0.066 0.000 1.354 56 I CB 0.452 38.483 38.000 0.051 0.000 1.413 56 I HN 0.630 nan 8.210 nan 0.000 0.513 57 L N 4.797 126.056 121.223 0.061 0.000 2.095 57 L HA 0.089 3.881 4.340 -0.913 0.000 0.204 57 L C 0.297 177.223 176.870 0.093 0.000 1.080 57 L CA 1.146 56.020 54.840 0.057 0.000 0.759 57 L CB -0.164 41.895 42.059 -0.000 0.000 0.914 57 L HN 0.637 nan 8.230 nan 0.000 0.439 58 D N -2.368 118.117 120.400 0.141 0.000 2.728 58 D HA 0.279 4.372 4.640 -0.913 0.000 0.249 58 D C -1.261 175.241 176.300 0.336 0.000 1.225 58 D CA -0.203 53.937 54.000 0.233 0.000 0.748 58 D CB 2.252 43.246 40.800 0.324 0.000 1.326 58 D HN -0.296 nan 8.370 nan 0.000 0.426 59 T N 1.147 115.855 114.554 0.257 0.000 2.879 59 T HA 0.532 4.334 4.350 -0.913 0.000 0.290 59 T C -0.940 173.794 174.700 0.056 0.000 0.993 59 T CA -0.429 61.777 62.100 0.177 0.000 0.975 59 T CB 1.199 70.120 68.868 0.088 0.000 0.981 59 T HN 0.200 nan 8.240 nan 0.000 0.439 60 L N 4.551 125.692 121.223 -0.136 0.000 2.333 60 L HA 0.651 4.443 4.340 -0.913 0.000 0.280 60 L C -1.292 175.520 176.870 -0.097 0.000 1.004 60 L CA -0.616 54.093 54.840 -0.218 0.000 0.820 60 L CB 0.902 42.576 42.059 -0.643 0.000 1.247 60 L HN 0.603 nan 8.230 nan 0.000 0.416 61 L N 5.821 127.013 121.223 -0.052 0.000 2.275 61 L HA 0.617 4.410 4.340 -0.913 0.000 0.288 61 L C -0.630 176.222 176.870 -0.031 0.000 1.046 61 L CA -0.654 54.173 54.840 -0.023 0.000 0.805 61 L CB 1.761 43.809 42.059 -0.019 0.000 1.193 61 L HN 0.442 nan 8.230 nan 0.000 0.426 62 V N 3.180 123.090 119.914 -0.006 0.000 2.638 62 V HA 0.988 4.560 4.120 -0.913 0.000 0.306 62 V C -0.181 175.933 176.094 0.034 0.000 1.052 62 V CA 0.112 62.390 62.300 -0.036 0.000 0.885 62 V CB 1.778 33.485 31.823 -0.192 0.000 0.999 62 V HN 0.883 nan 8.190 nan 0.000 0.424 63 G N 5.623 114.443 108.800 0.032 0.000 2.356 63 G HA2 0.563 3.975 3.960 -0.913 0.000 0.294 63 G HA3 0.563 3.975 3.960 -0.913 0.000 0.294 63 G C -3.408 171.519 174.900 0.045 0.000 1.423 63 G CA -0.610 44.528 45.100 0.064 0.000 0.806 63 G HN 0.701 nan 8.290 nan 0.000 0.527 64 P HA 0.584 nan 4.420 nan 0.000 0.281 64 P C -0.420 176.932 177.300 0.088 0.000 1.249 64 P CA -0.745 62.397 63.100 0.070 0.000 0.810 64 P CB 0.869 32.601 31.700 0.054 0.000 1.008 65 I N 3.462 124.100 120.570 0.114 0.000 2.301 65 I HA 0.206 3.829 4.170 -0.913 0.000 0.292 65 I C -1.869 174.307 176.117 0.098 0.000 1.046 65 I CA -2.583 58.809 61.300 0.152 0.000 1.282 65 I CB 0.068 38.197 38.000 0.214 0.000 1.409 65 I HN 0.253 nan 8.210 nan 0.000 0.484 66 P HA 0.246 nan 4.420 nan 0.000 0.274 66 P C -0.168 177.149 177.300 0.030 0.000 1.237 66 P CA -0.532 62.589 63.100 0.036 0.000 0.793 66 P CB 0.966 32.676 31.700 0.017 0.000 0.977 67 I N 0.342 120.917 120.570 0.008 0.000 2.752 67 I HA 0.261 3.883 4.170 -0.913 0.000 0.287 67 I C 1.618 177.727 176.117 -0.013 0.000 1.188 67 I CA 1.035 62.331 61.300 -0.006 0.000 1.427 67 I CB -1.351 36.639 38.000 -0.017 0.000 1.365 67 I HN 0.865 nan 8.210 nan 0.000 0.585 68 G N 6.286 115.077 108.800 -0.015 0.000 2.508 68 G HA2 -0.144 3.268 3.960 -0.913 0.000 0.220 68 G HA3 -0.144 3.268 3.960 -0.913 0.000 0.220 68 G C -0.322 174.546 174.900 -0.052 0.000 1.287 68 G CA -0.799 44.286 45.100 -0.025 0.000 0.916 68 G HN 0.490 nan 8.290 nan 0.000 0.574 69 I N 2.301 122.829 120.570 -0.070 0.000 2.529 69 I HA 0.274 3.896 4.170 -0.913 0.000 0.284 69 I C 0.405 176.392 176.117 -0.216 0.000 1.082 69 I CA 0.048 61.274 61.300 -0.123 0.000 1.406 69 I CB 0.440 38.395 38.000 -0.075 0.000 1.405 69 I HN 0.469 nan 8.210 nan 0.000 0.548 70 N N 5.751 124.185 118.700 -0.443 0.000 2.225 70 N HA 0.388 4.580 4.740 -0.913 0.000 0.298 70 N C -0.923 174.348 175.510 -0.397 0.000 1.076 70 N CA -0.672 52.060 53.050 -0.530 0.000 0.792 70 N CB 3.424 41.242 38.487 -1.115 0.000 1.498 70 N HN 0.498 nan 8.380 nan 0.000 0.474 71 K N 2.161 122.494 120.400 -0.111 0.000 2.468 71 K HA 0.498 4.270 4.320 -0.913 0.000 0.252 71 K C -1.727 174.990 176.600 0.194 0.000 0.932 71 K CA -0.452 55.846 56.287 0.017 0.000 0.794 71 K CB 1.519 34.007 32.500 -0.020 0.000 1.241 71 K HN 0.513 nan 8.250 nan 0.000 0.428 72 F N -0.136 119.800 119.950 -0.024 0.000 2.713 72 F HA 0.534 4.511 4.527 -0.916 0.000 0.311 72 F C -1.998 173.803 175.800 0.001 0.000 1.141 72 F CA -1.079 56.916 58.000 -0.008 0.000 0.939 72 F CB 0.897 39.897 39.000 0.001 0.000 1.325 72 F HN 0.024 nan 8.300 nan 0.000 0.453 73 V N 3.094 123.017 119.914 0.015 0.000 2.347 73 V HA 0.317 3.890 4.120 -0.913 0.000 0.280 73 V C -0.953 175.240 176.094 0.165 0.000 1.021 73 V CA -0.479 61.790 62.300 -0.051 0.000 0.847 73 V CB 1.182 33.023 31.823 0.030 0.000 0.990 73 V HN 0.664 nan 8.190 nan 0.000 0.444 74 F N 5.225 125.098 119.950 -0.128 0.000 2.375 74 F HA 0.436 4.512 4.527 -0.752 0.000 0.362 74 F C 0.305 176.186 175.800 0.136 0.000 1.129 74 F CA -1.235 56.815 58.000 0.084 0.000 1.154 74 F CB 0.585 39.590 39.000 0.008 0.000 1.205 74 F HN 0.632 nan 8.300 nan 0.000 0.513 75 E N 4.530 125.006 120.200 0.460 0.000 2.174 75 E HA 0.634 4.436 4.350 -0.913 0.000 0.282 75 E C -1.384 175.364 176.600 0.246 0.000 0.992 75 E CA -0.516 56.032 56.400 0.246 0.000 0.803 75 E CB 1.034 30.840 29.700 0.177 0.000 1.090 75 E HN 0.725 nan 8.360 nan 0.000 0.396 76 A N 4.475 127.362 122.820 0.112 0.000 2.401 76 A HA 0.407 4.179 4.320 -0.913 0.000 0.310 76 A C -0.853 176.827 177.584 0.159 0.000 1.075 76 A CA -0.915 51.180 52.037 0.097 0.000 0.746 76 A CB 1.248 20.151 19.000 -0.162 0.000 1.277 76 A HN 0.684 nan 8.150 nan 0.000 0.425 77 D N 2.227 122.702 120.400 0.127 0.000 2.368 77 D HA 0.330 4.423 4.640 -0.913 0.000 0.240 77 D C -1.963 174.398 176.300 0.102 0.000 1.169 77 D CA -0.538 53.509 54.000 0.078 0.000 0.906 77 D CB 0.518 41.355 40.800 0.061 0.000 1.187 77 D HN 0.332 nan 8.370 nan 0.000 0.435 78 P HA 0.235 nan 4.420 nan 0.000 0.274 78 P C -2.650 174.575 177.300 -0.126 0.000 1.256 78 P CA -1.156 61.853 63.100 -0.152 0.000 0.795 78 P CB -0.338 31.178 31.700 -0.307 0.000 1.038 79 P HA 0.143 nan 4.420 nan 0.000 0.272 79 P C -0.204 177.076 177.300 -0.034 0.000 1.223 79 P CA 0.040 62.971 63.100 -0.282 0.000 0.784 79 P CB 0.107 31.327 31.700 -0.800 0.000 0.923 80 N N 1.560 120.269 118.700 0.015 0.000 2.472 80 N HA 0.132 4.324 4.740 -0.913 0.000 0.277 80 N C 0.287 175.853 175.510 0.092 0.000 1.081 80 N CA -0.307 52.782 53.050 0.065 0.000 0.973 80 N CB 0.051 38.573 38.487 0.059 0.000 1.105 80 N HN 0.220 nan 8.380 nan 0.000 0.470 81 I N -0.701 119.916 120.570 0.078 0.000 3.956 81 I HA 0.377 3.999 4.170 -0.913 0.000 0.333 81 I C 0.725 176.864 176.117 0.036 0.000 1.302 81 I CA 0.163 61.487 61.300 0.040 0.000 1.122 81 I CB 0.040 38.010 38.000 -0.049 0.000 1.013 81 I HN 0.275 nan 8.210 nan 0.000 0.405 82 D N 1.795 122.222 120.400 0.045 0.000 2.218 82 D HA -0.035 4.058 4.640 -0.913 0.000 0.204 82 D C 1.860 178.191 176.300 0.052 0.000 0.976 82 D CA 1.431 55.454 54.000 0.038 0.000 0.853 82 D CB 0.109 40.931 40.800 0.036 0.000 0.939 82 D HN 0.446 nan 8.370 nan 0.000 0.481 83 L N 0.202 121.473 121.223 0.080 0.000 2.607 83 L HA 0.187 3.980 4.340 -0.913 0.000 0.228 83 L C 0.553 177.512 176.870 0.148 0.000 1.123 83 L CA -0.166 54.736 54.840 0.103 0.000 0.890 83 L CB 0.219 42.343 42.059 0.108 0.000 1.103 83 L HN -0.156 nan 8.230 nan 0.000 0.468 84 L N 1.092 122.389 121.223 0.123 0.000 2.397 84 L HA 0.131 3.923 4.340 -0.913 0.000 0.271 84 L C -0.826 176.090 176.870 0.077 0.000 1.148 84 L CA -1.423 53.485 54.840 0.114 0.000 0.825 84 L CB 0.248 42.331 42.059 0.041 0.000 1.117 84 L HN -0.103 nan 8.230 nan 0.000 0.456 85 P HA -0.117 nan 4.420 nan 0.000 0.218 85 P C -0.407 176.901 177.300 0.013 0.000 1.149 85 P CA 1.177 64.308 63.100 0.051 0.000 0.817 85 P CB 0.154 31.890 31.700 0.059 0.000 0.785 86 Q N -2.232 117.561 119.800 -0.012 0.000 2.435 86 Q HA 0.220 4.013 4.340 -0.913 0.000 0.282 86 Q C 0.186 176.160 176.000 -0.045 0.000 1.020 86 Q CA -0.702 55.087 55.803 -0.024 0.000 0.820 86 Q CB 0.802 29.526 28.738 -0.024 0.000 1.436 86 Q HN -0.058 nan 8.270 nan 0.000 0.395 87 L N 1.269 122.459 121.223 -0.055 0.000 2.201 87 L HA -0.145 3.647 4.340 -0.913 0.000 0.212 87 L C 2.110 178.919 176.870 -0.101 0.000 1.105 87 L CA 1.975 56.760 54.840 -0.092 0.000 0.775 87 L CB -0.239 41.758 42.059 -0.103 0.000 0.913 87 L HN 0.858 nan 8.230 nan 0.000 0.440 88 S N -1.705 113.953 115.700 -0.069 0.000 2.507 88 S HA -0.158 3.764 4.470 -0.913 0.000 0.235 88 S C 1.274 175.846 174.600 -0.047 0.000 0.988 88 S CA 0.845 59.011 58.200 -0.056 0.000 0.944 88 S CB -0.353 62.825 63.200 -0.036 0.000 0.762 88 S HN 0.358 nan 8.310 nan 0.000 0.526 89 D N 2.101 122.466 120.400 -0.058 0.000 2.221 89 D HA -0.098 3.995 4.640 -0.913 0.000 0.204 89 D C 2.091 178.397 176.300 0.009 0.000 0.982 89 D CA 1.369 55.335 54.000 -0.056 0.000 0.857 89 D CB -0.521 40.209 40.800 -0.117 0.000 0.934 89 D HN 0.594 nan 8.370 nan 0.000 0.475 90 V N -1.548 118.364 119.914 -0.002 0.000 2.970 90 V HA -0.003 3.569 4.120 -0.913 0.000 0.260 90 V C 1.060 177.225 176.094 0.119 0.000 1.100 90 V CA 0.399 62.749 62.300 0.084 0.000 1.122 90 V CB -0.695 30.987 31.823 -0.234 0.000 0.721 90 V HN -0.008 nan 8.190 nan 0.000 0.483 91 L N 1.294 122.544 121.223 0.045 0.000 2.439 91 L HA 0.721 4.514 4.340 -0.913 0.000 0.261 91 L C 1.137 178.050 176.870 0.071 0.000 1.153 91 L CA 0.609 55.485 54.840 0.061 0.000 0.808 91 L CB 0.345 42.417 42.059 0.023 0.000 1.126 91 L HN 0.534 nan 8.230 nan 0.000 0.460 92 G N 0.789 109.634 108.800 0.075 0.000 2.584 92 G HA2 -0.195 3.218 3.960 -0.913 0.000 0.229 92 G HA3 -0.195 3.218 3.960 -0.913 0.000 0.229 92 G C -0.776 174.175 174.900 0.085 0.000 1.320 92 G CA -0.654 44.482 45.100 0.059 0.000 0.891 92 G HN 0.471 nan 8.290 nan 0.000 0.573 93 V N 2.053 122.004 119.914 0.061 0.000 2.461 93 V HA 0.639 4.212 4.120 -0.913 0.000 0.275 93 V C 1.129 177.288 176.094 0.107 0.000 1.047 93 V CA 0.764 63.114 62.300 0.083 0.000 0.955 93 V CB 0.548 32.379 31.823 0.013 0.000 0.988 93 V HN 1.461 nan 8.190 nan 0.000 0.471 94 T N 2.313 116.955 114.554 0.146 0.000 2.773 94 T HA 0.829 4.631 4.350 -0.913 0.000 0.278 94 T C -0.700 174.067 174.700 0.112 0.000 1.011 94 T CA -0.808 61.338 62.100 0.077 0.000 1.014 94 T CB 1.945 70.817 68.868 0.006 0.000 1.293 94 T HN 0.277 nan 8.240 nan 0.000 0.554 95 V N 0.985 120.881 119.914 -0.030 0.000 2.876 95 V HA 0.705 4.278 4.120 -0.913 0.000 0.312 95 V C -0.642 175.421 176.094 -0.053 0.000 1.085 95 V CA -1.044 61.245 62.300 -0.018 0.000 0.945 95 V CB 1.622 33.402 31.823 -0.071 0.000 1.017 95 V HN 1.025 nan 8.190 nan 0.000 0.428 96 I N 1.858 122.442 120.570 0.023 0.000 2.608 96 I HA 0.744 4.367 4.170 -0.913 0.000 0.295 96 I C -1.326 174.797 176.117 0.011 0.000 1.049 96 I CA -0.800 60.502 61.300 0.005 0.000 1.063 96 I CB 2.135 40.141 38.000 0.009 0.000 1.248 96 I HN 0.356 nan 8.210 nan 0.000 0.424 97 L N 5.791 126.983 121.223 -0.052 0.000 2.349 97 L HA 0.538 4.331 4.340 -0.913 0.000 0.278 97 L C -0.905 175.915 176.870 -0.083 0.000 0.996 97 L CA -0.745 54.062 54.840 -0.055 0.000 0.825 97 L CB 1.910 43.935 42.059 -0.056 0.000 1.243 97 L HN 0.562 nan 8.230 nan 0.000 0.412 98 L N 3.983 125.165 121.223 -0.069 0.000 2.289 98 L HA 0.712 4.504 4.340 -0.913 0.000 0.285 98 L C 0.051 176.951 176.870 0.049 0.000 1.049 98 L CA 0.446 55.248 54.840 -0.064 0.000 0.804 98 L CB 1.529 43.510 42.059 -0.130 0.000 1.195 98 L HN 0.735 nan 8.230 nan 0.000 0.428 99 S N 4.048 119.809 115.700 0.100 0.000 2.618 99 S HA 0.757 4.680 4.470 -0.913 0.000 0.277 99 S C -1.055 173.442 174.600 -0.171 0.000 1.138 99 S CA -0.827 57.349 58.200 -0.040 0.000 0.844 99 S CB 1.372 64.526 63.200 -0.077 0.000 1.127 99 S HN 0.895 nan 8.310 nan 0.000 0.474 100 C N 1.342 120.284 119.300 -0.597 0.000 2.698 100 C HA 0.933 4.845 4.460 -0.913 0.000 0.309 100 C C -0.094 174.334 174.990 -0.938 0.000 1.186 100 C CA 0.311 58.714 59.018 -1.026 0.000 1.474 100 C CB 0.525 27.152 27.740 -1.855 0.000 2.020 100 C HN 1.362 nan 8.230 nan 0.000 0.474 101 A N 3.506 126.035 122.820 -0.485 0.000 2.423 101 A HA 0.828 4.601 4.320 -0.913 0.000 0.304 101 A C -1.929 175.727 177.584 0.120 0.000 1.104 101 A CA -0.386 51.553 52.037 -0.163 0.000 0.757 101 A CB 1.242 20.141 19.000 -0.169 0.000 1.313 101 A HN 1.098 nan 8.150 nan 0.000 0.423 102 Y N 0.757 121.060 120.300 0.004 0.000 2.338 102 Y HA 0.418 4.418 4.550 -0.917 0.000 0.333 102 Y C 0.182 175.998 175.900 -0.141 0.000 0.968 102 Y CA -0.376 57.669 58.100 -0.092 0.000 1.123 102 Y CB 1.105 39.404 38.460 -0.269 0.000 1.165 102 Y HN 0.971 nan 8.280 nan 0.000 0.452 103 E N 5.164 125.019 120.200 -0.575 0.000 2.228 103 E HA -0.335 3.467 4.350 -0.913 0.000 0.213 103 E C -0.586 175.872 176.600 -0.237 0.000 1.282 103 E CA 0.994 57.132 56.400 -0.436 0.000 0.707 103 E CB -0.964 28.418 29.700 -0.530 0.000 1.150 103 E HN 0.893 nan 8.360 nan 0.000 0.362 104 D N -1.480 118.809 120.400 -0.186 0.000 3.059 104 D HA -0.170 3.923 4.640 -0.913 0.000 0.220 104 D C -0.393 175.820 176.300 -0.144 0.000 1.169 104 D CA 0.946 54.860 54.000 -0.144 0.000 0.902 104 D CB -0.923 39.802 40.800 -0.125 0.000 1.116 104 D HN 0.390 nan 8.370 nan 0.000 0.417 105 N N 1.371 119.985 118.700 -0.144 0.000 2.476 105 N HA 0.168 4.360 4.740 -0.913 0.000 0.257 105 N C -0.167 175.263 175.510 -0.133 0.000 0.970 105 N CA -0.251 52.709 53.050 -0.151 0.000 0.938 105 N CB 1.602 39.995 38.487 -0.155 0.000 1.144 105 N HN 0.252 nan 8.380 nan 0.000 0.500 106 E N 1.936 122.007 120.200 -0.215 0.000 2.415 106 E HA -0.046 3.757 4.350 -0.913 0.000 0.263 106 E C 0.015 176.550 176.600 -0.107 0.000 0.995 106 E CA 0.069 56.311 56.400 -0.265 0.000 0.915 106 E CB 0.333 29.790 29.700 -0.404 0.000 0.951 106 E HN 0.562 nan 8.360 nan 0.000 0.449 107 F N 3.293 123.216 119.950 -0.044 0.000 2.746 107 F HA 0.401 4.393 4.527 -0.891 0.000 0.313 107 F C -0.426 175.513 175.800 0.231 0.000 1.095 107 F CA -0.517 57.543 58.000 0.100 0.000 1.224 107 F CB 0.648 39.577 39.000 -0.118 0.000 1.060 107 F HN 0.209 nan 8.300 nan 0.000 0.584 108 V N 1.315 121.023 119.914 -0.342 0.000 3.048 108 V HA 0.598 4.170 4.120 -0.913 0.000 0.303 108 V C -1.583 174.451 176.094 -0.099 0.000 1.214 108 V CA -0.772 61.428 62.300 -0.167 0.000 0.984 108 V CB 2.386 34.081 31.823 -0.213 0.000 1.054 108 V HN 0.356 nan 8.190 nan 0.000 0.430 109 R N 3.903 124.397 120.500 -0.009 0.000 2.574 109 R HA 0.800 4.593 4.340 -0.913 0.000 0.288 109 R C -2.279 173.988 176.300 -0.054 0.000 1.004 109 R CA -0.438 55.667 56.100 0.008 0.000 0.895 109 R CB 2.307 32.680 30.300 0.122 0.000 1.191 109 R HN 0.572 nan 8.270 nan 0.000 0.444 110 V N 3.282 123.160 119.914 -0.060 0.000 2.407 110 V HA 0.565 4.137 4.120 -0.913 0.000 0.291 110 V C 0.322 176.258 176.094 -0.264 0.000 1.018 110 V CA -0.680 61.526 62.300 -0.156 0.000 0.842 110 V CB 1.568 33.357 31.823 -0.056 0.000 0.996 110 V HN 0.905 nan 8.190 nan 0.000 0.426 111 G N 3.309 111.876 108.800 -0.388 0.000 2.400 111 G HA2 0.693 4.105 3.960 -0.913 0.000 0.333 111 G HA3 0.693 4.105 3.960 -0.913 0.000 0.333 111 G C -1.713 172.841 174.900 -0.577 0.000 1.143 111 G CA -0.380 44.509 45.100 -0.352 0.000 0.914 111 G HN 0.472 nan 8.290 nan 0.000 0.480 112 Y N -0.257 119.962 120.300 -0.135 0.000 2.457 112 Y HA 0.406 4.364 4.550 -0.987 0.000 0.343 112 Y C -0.612 175.198 175.900 -0.149 0.000 0.994 112 Y CA -0.831 57.214 58.100 -0.092 0.000 1.031 112 Y CB 1.906 40.398 38.460 0.053 0.000 1.246 112 Y HN 0.513 nan 8.280 nan 0.000 0.449 113 Y N 1.288 121.698 120.300 0.184 0.000 2.326 113 Y HA 0.480 4.491 4.550 -0.899 0.000 0.333 113 Y C -0.042 175.954 175.900 0.160 0.000 1.240 113 Y CA -0.704 57.475 58.100 0.132 0.000 1.365 113 Y CB 0.714 39.228 38.460 0.091 0.000 1.289 113 Y HN 0.217 nan 8.280 nan 0.000 0.548 114 V N 3.627 123.733 119.914 0.320 0.000 2.623 114 V HA 0.295 3.867 4.120 -0.913 0.000 0.304 114 V C -0.567 175.650 176.094 0.206 0.000 1.054 114 V CA -1.405 61.040 62.300 0.243 0.000 0.882 114 V CB 1.709 33.682 31.823 0.249 0.000 1.002 114 V HN 0.695 nan 8.190 nan 0.000 0.424 115 N N 3.631 122.431 118.700 0.168 0.000 2.524 115 N HA 0.454 4.647 4.740 -0.913 0.000 0.283 115 N C -0.790 174.819 175.510 0.164 0.000 1.142 115 N CA -0.207 52.924 53.050 0.135 0.000 0.984 115 N CB 1.205 39.750 38.487 0.097 0.000 1.155 115 N HN 0.686 nan 8.380 nan 0.000 0.467 116 N N 1.432 120.226 118.700 0.158 0.000 2.397 116 N HA 0.274 4.467 4.740 -0.913 0.000 0.291 116 N C -1.164 174.434 175.510 0.147 0.000 1.065 116 N CA -0.407 52.759 53.050 0.193 0.000 0.884 116 N CB 2.350 40.979 38.487 0.236 0.000 1.551 116 N HN 0.418 nan 8.380 nan 0.000 0.487 117 E N 1.318 121.619 120.200 0.168 0.000 2.369 117 E HA 0.402 4.205 4.350 -0.913 0.000 0.270 117 E C -0.766 175.930 176.600 0.161 0.000 0.909 117 E CA -0.611 55.868 56.400 0.131 0.000 0.775 117 E CB 3.112 32.872 29.700 0.100 0.000 1.270 117 E HN 0.463 nan 8.360 nan 0.000 0.445 118 M N 1.115 120.783 119.600 0.114 0.000 2.383 118 M HA 0.286 4.218 4.480 -0.913 0.000 0.325 118 M C -0.606 175.764 176.300 0.117 0.000 1.092 118 M CA -0.492 54.882 55.300 0.122 0.000 0.961 118 M CB 1.484 34.118 32.600 0.056 0.000 1.672 118 M HN 0.308 nan 8.290 nan 0.000 0.438 119 E N 2.275 122.573 120.200 0.162 0.000 2.465 119 E HA 0.187 3.989 4.350 -0.913 0.000 0.260 119 E C 0.843 177.483 176.600 0.066 0.000 0.980 119 E CA 1.371 57.843 56.400 0.119 0.000 0.927 119 E CB 0.233 30.031 29.700 0.163 0.000 0.934 119 E HN 0.998 nan 8.360 nan 0.000 0.459 120 G N 2.919 111.743 108.800 0.039 0.000 2.176 120 G HA2 -0.280 3.133 3.960 -0.913 0.000 0.253 120 G HA3 -0.280 3.133 3.960 -0.913 0.000 0.253 120 G C 0.035 174.946 174.900 0.019 0.000 0.979 120 G CA -0.104 45.010 45.100 0.024 0.000 0.641 120 G HN 0.394 nan 8.290 nan 0.000 0.530 121 L N 0.353 121.589 121.223 0.023 0.000 2.365 121 L HA 0.557 4.350 4.340 -0.913 0.000 0.273 121 L C -0.523 176.356 176.870 0.014 0.000 1.000 121 L CA -1.149 53.701 54.840 0.016 0.000 0.819 121 L CB 1.975 44.044 42.059 0.017 0.000 1.284 121 L HN 0.088 nan 8.230 nan 0.000 0.418 122 N N 3.067 121.772 118.700 0.008 0.000 2.558 122 N HA 0.313 4.506 4.740 -0.913 0.000 0.242 122 N C 0.502 176.015 175.510 0.005 0.000 0.979 122 N CA -0.320 52.733 53.050 0.006 0.000 0.931 122 N CB 1.296 39.783 38.487 0.001 0.000 1.122 122 N HN 0.621 nan 8.380 nan 0.000 0.508 123 L N 2.101 123.329 121.223 0.008 0.000 2.201 123 L HA -0.125 3.668 4.340 -0.913 0.000 0.212 123 L C 1.594 178.465 176.870 0.002 0.000 1.105 123 L CA 0.901 55.745 54.840 0.006 0.000 0.775 123 L CB -0.049 42.017 42.059 0.011 0.000 0.913 123 L HN 0.461 nan 8.230 nan 0.000 0.440 124 Q N 0.170 119.971 119.800 0.001 0.000 2.291 124 Q HA -0.152 3.640 4.340 -0.913 0.000 0.205 124 Q C 1.480 177.479 176.000 -0.002 0.000 0.970 124 Q CA 1.066 56.867 55.803 -0.002 0.000 0.876 124 Q CB -0.051 28.685 28.738 -0.004 0.000 0.935 124 Q HN 0.496 nan 8.270 nan 0.000 0.455 125 E N -0.979 119.220 120.200 -0.002 0.000 2.474 125 E HA 0.160 3.963 4.350 -0.913 0.000 0.195 125 E C -0.284 176.315 176.600 -0.001 0.000 1.039 125 E CA -0.105 56.294 56.400 -0.002 0.000 0.881 125 E CB 0.362 30.061 29.700 -0.002 0.000 0.970 125 E HN 0.298 nan 8.360 nan 0.000 0.486 126 M N 1.829 121.428 119.600 -0.001 0.000 2.404 126 M HA 0.157 4.090 4.480 -0.913 0.000 0.338 126 M C -0.354 175.944 176.300 -0.002 0.000 1.150 126 M CA -1.042 54.258 55.300 -0.001 0.000 1.016 126 M CB 1.407 34.006 32.600 -0.001 0.000 1.672 126 M HN -0.061 nan 8.290 nan 0.000 0.448 127 D N 0.630 121.029 120.400 -0.002 0.000 2.433 127 D HA 0.103 4.196 4.640 -0.913 0.000 0.255 127 D C 0.086 176.385 176.300 -0.003 0.000 1.226 127 D CA -0.249 53.750 54.000 -0.002 0.000 1.015 127 D CB 0.583 41.382 40.800 -0.002 0.000 1.091 127 D HN 0.433 nan 8.370 nan 0.000 0.527 128 D N -0.823 119.575 120.400 -0.003 0.000 2.149 128 D HA -0.022 4.071 4.640 -0.913 0.000 0.201 128 D C 1.992 178.289 176.300 -0.004 0.000 0.972 128 D CA 1.844 55.842 54.000 -0.004 0.000 0.835 128 D CB -0.575 40.223 40.800 -0.003 0.000 0.966 128 D HN 0.513 nan 8.370 nan 0.000 0.476 129 A N 0.928 123.746 122.820 -0.003 0.000 1.902 129 A HA -0.220 3.552 4.320 -0.913 0.000 0.217 129 A C 2.051 179.632 177.584 -0.004 0.000 1.181 129 A CA 1.546 53.581 52.037 -0.003 0.000 0.623 129 A CB -0.547 18.452 19.000 -0.002 0.000 0.818 129 A HN 0.202 nan 8.150 nan 0.000 0.443 130 E N -0.328 119.870 120.200 -0.004 0.000 2.058 130 E HA -0.174 3.628 4.350 -0.913 0.000 0.194 130 E C 1.906 178.503 176.600 -0.006 0.000 0.997 130 E CA 1.334 57.731 56.400 -0.004 0.000 0.801 130 E CB -0.320 29.378 29.700 -0.003 0.000 0.746 130 E HN 0.697 nan 8.360 nan 0.000 0.450 131 I N 1.171 121.738 120.570 -0.006 0.000 2.264 131 I HA -0.300 3.322 4.170 -0.913 0.000 0.248 131 I C 2.620 178.729 176.117 -0.012 0.000 1.111 131 I CA 1.162 62.457 61.300 -0.008 0.000 1.382 131 I CB -0.254 37.742 38.000 -0.007 0.000 1.060 131 I HN 0.060 nan 8.210 nan 0.000 0.418 132 K N 0.935 121.328 120.400 -0.012 0.000 2.097 132 K HA -0.167 3.605 4.320 -0.913 0.000 0.205 132 K C 1.791 178.382 176.600 -0.014 0.000 1.050 132 K CA 1.233 57.512 56.287 -0.014 0.000 0.938 132 K CB 0.219 32.713 32.500 -0.010 0.000 0.718 132 K HN 0.054 nan 8.250 nan 0.000 0.442 133 K N 0.509 120.903 120.400 -0.011 0.000 2.354 133 K HA 0.098 3.871 4.320 -0.913 0.000 0.194 133 K C 0.162 176.755 176.600 -0.012 0.000 1.038 133 K CA -0.045 56.236 56.287 -0.010 0.000 1.052 133 K CB 0.309 32.805 32.500 -0.007 0.000 0.861 133 K HN 0.034 nan 8.250 nan 0.000 0.535 134 V N 2.673 122.579 119.914 -0.013 0.000 2.763 134 V HA -0.041 3.532 4.120 -0.913 0.000 0.306 134 V C 0.283 176.366 176.094 -0.018 0.000 1.059 134 V CA -0.130 62.162 62.300 -0.013 0.000 1.138 134 V CB 0.377 32.193 31.823 -0.011 0.000 0.940 134 V HN 0.152 nan 8.190 nan 0.000 0.489 135 K N 5.453 125.844 120.400 -0.016 0.000 2.378 135 K HA 0.291 4.063 4.320 -0.913 0.000 0.288 135 K C -0.911 175.672 176.600 -0.027 0.000 1.057 135 K CA -0.364 55.910 56.287 -0.021 0.000 0.971 135 K CB 0.681 33.171 32.500 -0.016 0.000 0.975 135 K HN 0.612 nan 8.250 nan 0.000 0.475 136 V N 4.522 124.411 119.914 -0.041 0.000 2.407 136 V HA 0.053 3.626 4.120 -0.913 0.000 0.278 136 V C -0.120 175.938 176.094 -0.061 0.000 1.037 136 V CA -0.681 61.586 62.300 -0.055 0.000 0.900 136 V CB 1.372 33.145 31.823 -0.084 0.000 0.983 136 V HN 0.755 nan 8.190 nan 0.000 0.459 137 D N 3.921 124.291 120.400 -0.050 0.000 2.359 137 D HA 0.176 4.268 4.640 -0.913 0.000 0.230 137 D C 0.694 176.947 176.300 -0.078 0.000 1.118 137 D CA -0.410 53.558 54.000 -0.053 0.000 0.844 137 D CB 1.510 42.293 40.800 -0.029 0.000 1.059 137 D HN 0.388 nan 8.370 nan 0.000 0.493 138 I N 3.656 124.161 120.570 -0.108 0.000 2.454 138 I HA -0.208 3.415 4.170 -0.913 0.000 0.254 138 I C 2.133 178.179 176.117 -0.119 0.000 1.156 138 I CA 1.389 62.597 61.300 -0.154 0.000 1.433 138 I CB -0.240 37.653 38.000 -0.177 0.000 1.082 138 I HN 0.480 nan 8.210 nan 0.000 0.432 139 S N -0.357 115.284 115.700 -0.098 0.000 2.469 139 S HA -0.144 3.778 4.470 -0.913 0.000 0.238 139 S C 1.744 176.259 174.600 -0.142 0.000 0.998 139 S CA 0.923 59.055 58.200 -0.114 0.000 0.957 139 S CB -0.486 62.668 63.200 -0.077 0.000 0.764 139 S HN 0.553 nan 8.310 nan 0.000 0.514 140 K N 0.630 120.979 120.400 -0.085 0.000 2.373 140 K HA 0.334 4.106 4.320 -0.913 0.000 0.202 140 K C -0.820 175.805 176.600 0.042 0.000 1.025 140 K CA -0.135 56.148 56.287 -0.006 0.000 1.115 140 K CB 1.147 33.681 32.500 0.055 0.000 0.858 140 K HN 0.205 nan 8.250 nan 0.000 0.525 141 V N 1.600 121.475 119.914 -0.064 0.000 2.407 141 V HA 0.230 3.803 4.120 -0.913 0.000 0.278 141 V C -0.863 175.232 176.094 0.003 0.000 1.037 141 V CA -0.656 61.665 62.300 0.035 0.000 0.900 141 V CB 0.409 32.212 31.823 -0.032 0.000 0.983 141 V HN 0.165 nan 8.190 nan 0.000 0.459 142 W N 4.711 126.054 121.300 0.071 0.000 2.606 142 W HA 0.731 4.841 4.660 -0.917 0.000 0.332 142 W C 0.289 176.862 176.519 0.089 0.000 1.052 142 W CA -0.829 56.554 57.345 0.063 0.000 1.223 142 W CB 1.390 30.867 29.460 0.029 0.000 1.383 142 W HN 0.533 nan 8.180 nan 0.000 0.524 143 R N 0.846 121.519 120.500 0.289 0.000 2.598 143 R HA 0.842 4.634 4.340 -0.913 0.000 0.279 143 R C -0.574 175.838 176.300 0.187 0.000 0.984 143 R CA -0.973 55.262 56.100 0.224 0.000 0.999 143 R CB 1.861 32.250 30.300 0.149 0.000 1.114 143 R HN 0.272 nan 8.270 nan 0.000 0.493 144 S N 2.733 118.526 115.700 0.155 0.000 2.789 144 S HA 0.375 4.297 4.470 -0.913 0.000 0.286 144 S C -0.463 174.198 174.600 0.102 0.000 1.153 144 S CA -0.842 57.421 58.200 0.106 0.000 1.084 144 S CB 0.416 63.668 63.200 0.086 0.000 1.036 144 S HN 0.586 nan 8.310 nan 0.000 0.484 145 I N 4.854 125.462 120.570 0.064 0.000 2.496 145 I HA 0.209 3.831 4.170 -0.913 0.000 0.285 145 I C 0.132 176.286 176.117 0.063 0.000 1.080 145 I CA -0.404 60.932 61.300 0.060 0.000 1.404 145 I CB 0.917 38.880 38.000 -0.061 0.000 1.403 145 I HN 0.519 nan 8.210 nan 0.000 0.539 146 L N 7.082 128.401 121.223 0.160 0.000 2.384 146 L HA 0.182 3.975 4.340 -0.913 0.000 0.258 146 L C 1.371 178.387 176.870 0.243 0.000 1.266 146 L CA -0.112 54.839 54.840 0.185 0.000 1.162 146 L CB 0.107 42.307 42.059 0.235 0.000 1.375 146 L HN 0.781 nan 8.230 nan 0.000 0.420 147 A N 0.739 123.632 122.820 0.122 0.000 2.208 147 A HA 0.008 3.780 4.320 -0.913 0.000 0.209 147 A C 1.770 179.492 177.584 0.230 0.000 1.161 147 A CA 0.450 52.554 52.037 0.112 0.000 0.782 147 A CB 0.003 18.932 19.000 -0.118 0.000 0.816 147 A HN 0.541 nan 8.150 nan 0.000 0.477 148 E N 0.402 120.702 120.200 0.167 0.000 2.481 148 E HA 0.022 3.825 4.350 -0.913 0.000 0.195 148 E C -0.111 176.571 176.600 0.138 0.000 1.047 148 E CA 0.522 57.002 56.400 0.134 0.000 0.867 148 E CB 0.179 29.931 29.700 0.087 0.000 0.858 148 E HN 0.332 nan 8.360 nan 0.000 0.513 149 K N 1.661 122.165 120.400 0.173 0.000 2.877 149 K HA 0.268 4.041 4.320 -0.913 0.000 0.176 149 K C -2.518 174.109 176.600 0.045 0.000 1.075 149 K CA -1.595 54.760 56.287 0.114 0.000 0.939 149 K CB 1.496 34.076 32.500 0.132 0.000 1.237 149 K HN 0.011 nan 8.250 nan 0.000 0.607 150 P HA 0.147 nan 4.420 nan 0.000 0.271 150 P C -0.359 176.794 177.300 -0.246 0.000 1.216 150 P CA -0.341 62.548 63.100 -0.352 0.000 0.771 150 P CB 0.935 32.469 31.700 -0.275 0.000 0.864 151 R N 2.361 122.669 120.500 -0.320 0.000 2.221 151 R HA 0.403 4.195 4.340 -0.913 0.000 0.327 151 R C -0.978 175.196 176.300 -0.209 0.000 1.033 151 R CA -0.518 55.454 56.100 -0.213 0.000 0.887 151 R CB 0.407 30.572 30.300 -0.225 0.000 1.057 151 R HN 0.263 nan 8.270 nan 0.000 0.455 152 V N 4.181 124.007 119.914 -0.146 0.000 2.417 152 V HA 0.380 3.952 4.120 -0.913 0.000 0.291 152 V C -0.253 175.752 176.094 -0.148 0.000 1.024 152 V CA -0.548 61.676 62.300 -0.128 0.000 0.861 152 V CB 1.959 33.737 31.823 -0.076 0.000 0.985 152 V HN 0.819 nan 8.190 nan 0.000 0.436 153 T N 5.508 119.943 114.554 -0.197 0.000 2.861 153 T HA 0.625 4.428 4.350 -0.913 0.000 0.287 153 T C -0.414 173.986 174.700 -0.499 0.000 1.003 153 T CA -0.697 61.190 62.100 -0.355 0.000 0.977 153 T CB 1.541 70.176 68.868 -0.388 0.000 0.996 153 T HN 0.576 nan 8.240 nan 0.000 0.448 154 R N 1.451 121.619 120.500 -0.555 0.000 2.599 154 R HA 0.651 4.443 4.340 -0.913 0.000 0.295 154 R C -1.405 174.552 176.300 -0.572 0.000 0.963 154 R CA -0.701 55.151 56.100 -0.414 0.000 0.883 154 R CB 1.543 31.780 30.300 -0.105 0.000 1.171 154 R HN 0.470 nan 8.270 nan 0.000 0.450 155 F N 1.024 121.009 119.950 0.058 0.000 2.493 155 F HA 0.355 4.328 4.527 -0.924 0.000 0.329 155 F C 0.168 176.002 175.800 0.057 0.000 1.126 155 F CA -1.196 56.823 58.000 0.032 0.000 0.937 155 F CB 1.384 40.379 39.000 -0.009 0.000 1.146 155 F HN 0.268 nan 8.300 nan 0.000 0.442 156 N N 3.887 122.703 118.700 0.193 0.000 2.497 156 N HA 0.465 4.658 4.740 -0.913 0.000 0.268 156 N C -0.414 175.133 175.510 0.062 0.000 1.171 156 N CA -0.062 53.068 53.050 0.133 0.000 0.948 156 N CB 0.652 39.198 38.487 0.099 0.000 1.069 156 N HN 0.690 nan 8.380 nan 0.000 0.460 157 I N -1.564 118.973 120.570 -0.053 0.000 3.322 157 I HA 0.428 4.051 4.170 -0.913 0.000 0.313 157 I C 0.550 176.513 176.117 -0.256 0.000 1.129 157 I CA -0.841 60.319 61.300 -0.233 0.000 0.963 157 I CB 1.621 39.352 38.000 -0.448 0.000 1.273 157 I HN 0.025 nan 8.210 nan 0.000 0.473 158 Q N 0.659 120.324 119.800 -0.225 0.000 2.398 158 Q HA 0.120 3.913 4.340 -0.913 0.000 0.204 158 Q C -0.308 175.737 176.000 0.075 0.000 0.932 158 Q CA 0.803 56.578 55.803 -0.047 0.000 0.916 158 Q CB -0.145 28.584 28.738 -0.014 0.000 1.024 158 Q HN 0.801 nan 8.270 nan 0.000 0.504 159 W N 0.463 121.790 121.300 0.045 0.000 2.034 159 W HA -0.333 3.777 4.660 -0.917 0.000 0.277 159 W C 0.344 176.949 176.519 0.144 0.000 1.199 159 W CA 1.049 58.399 57.345 0.009 0.000 1.148 159 W CB -1.422 27.920 29.460 -0.197 0.000 0.887 159 W HN 0.044 nan 8.180 nan 0.000 0.537 160 D N 0.000 120.603 120.400 0.339 0.000 6.856 160 D HA 0.000 4.092 4.640 -0.913 0.000 0.175 160 D CA 0.000 54.131 54.000 0.219 0.000 0.868 160 D CB 0.000 40.907 40.800 0.179 0.000 0.688 160 D HN 0.000 nan 8.370 nan 0.000 0.683