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 1egz_1_C DATA FIRST_RESID 1 DATA SEQUENCE SVEPLSVNGN KIYAGEKAKS FAGNSLFWSN NGWGGEKFYT ADTVASLKKD DATA SEQUENCE WKSSIVRAAM GVQESGGYLQ DPAGNKAKVE RVVDAAIAND MYAIIGWHSH DATA SEQUENCE SAENNRSEAI RFFQEMARKY GNKPNVIYEI YNEPLQVSWS NTIKPYAEAV DATA SEQUENCE ISAIRAIDPD NLIIVGTPSW SQNVDEASRD PINAKNIAYT LHFYAGTHGE DATA SEQUENCE SLRNKARQAL NNGIALFVTE WGTVNADGNG GVNQTETDAW VTFMRDNNIS DATA SEQUENCE NANWALNDKN EGASTYYPDS KNLTESGKKV KSIIQSWPYK A 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.553 174.600 -0.078 0.000 1.055 1 S CA 0.000 58.178 58.200 -0.037 0.000 1.107 1 S CB 0.000 63.186 63.200 -0.024 0.000 0.593 2 V N 1.877 121.726 119.914 -0.107 0.000 3.457 2 V HA -0.090 4.030 4.120 0.000 0.000 0.472 2 V C -0.391 175.681 176.094 -0.036 0.000 0.682 2 V CA 0.940 63.117 62.300 -0.205 0.000 1.992 2 V CB -1.538 30.040 31.823 -0.410 0.000 2.437 2 V HN 0.699 nan 8.190 nan 0.000 0.499 3 E N 7.028 127.283 120.200 0.092 0.000 2.343 3 E HA 0.395 4.745 4.350 0.000 0.000 0.269 3 E C -1.844 174.888 176.600 0.218 0.000 1.047 3 E CA -1.524 54.966 56.400 0.149 0.000 0.874 3 E CB 0.940 30.746 29.700 0.177 0.000 1.033 3 E HN 0.569 nan 8.360 nan 0.000 0.409 4 P HA 0.002 nan 4.420 nan 0.000 0.269 4 P C -0.690 176.719 177.300 0.181 0.000 1.215 4 P CA 0.288 63.488 63.100 0.166 0.000 0.780 4 P CB 0.717 32.483 31.700 0.110 0.000 0.898 5 L N 1.777 123.097 121.223 0.161 0.000 2.322 5 L HA 0.491 4.831 4.340 0.000 0.000 0.279 5 L C 0.678 177.621 176.870 0.122 0.000 1.036 5 L CA -0.339 54.583 54.840 0.137 0.000 0.807 5 L CB 1.628 43.734 42.059 0.078 0.000 1.226 5 L HN 0.532 nan 8.230 nan 0.000 0.433 6 S N 0.953 116.737 115.700 0.139 0.000 2.579 6 S HA 0.705 5.175 4.470 0.000 0.000 0.272 6 S C -0.963 173.715 174.600 0.131 0.000 1.141 6 S CA -0.857 57.402 58.200 0.098 0.000 0.843 6 S CB 2.061 65.283 63.200 0.038 0.000 1.122 6 S HN 0.173 nan 8.310 nan 0.000 0.468 7 V N 2.302 122.267 119.914 0.086 0.000 2.357 7 V HA 0.554 4.674 4.120 0.000 0.000 0.284 7 V C -0.544 175.571 176.094 0.035 0.000 1.018 7 V CA -0.579 61.790 62.300 0.115 0.000 0.841 7 V CB 0.958 32.851 31.823 0.116 0.000 0.991 7 V HN 0.927 nan 8.190 nan 0.000 0.437 8 N N 4.138 122.863 118.700 0.041 0.000 2.706 8 N HA 0.573 5.313 4.740 0.000 0.000 0.240 8 N C 0.507 176.072 175.510 0.091 0.000 1.039 8 N CA 1.045 54.050 53.050 -0.075 0.000 0.888 8 N CB 1.141 39.322 38.487 -0.510 0.000 1.128 8 N HN 0.948 nan 8.380 nan 0.000 0.512 9 G N 3.707 112.547 108.800 0.066 0.000 2.559 9 G HA2 -0.361 3.599 3.960 0.000 0.000 0.282 9 G HA3 -0.361 3.599 3.960 0.000 0.000 0.282 9 G C 0.392 175.349 174.900 0.096 0.000 1.177 9 G CA 0.411 45.556 45.100 0.075 0.000 0.960 9 G HN 0.734 nan 8.290 nan 0.000 0.540 10 N N 1.448 120.203 118.700 0.091 0.000 2.251 10 N HA 0.249 4.989 4.740 0.000 0.000 0.217 10 N C 0.274 175.835 175.510 0.086 0.000 1.124 10 N CA 0.513 53.610 53.050 0.079 0.000 0.843 10 N CB 0.472 38.982 38.487 0.039 0.000 1.024 10 N HN 0.750 nan 8.380 nan 0.000 0.501 11 K N 0.212 120.697 120.400 0.142 0.000 2.328 11 K HA 0.478 4.798 4.320 0.000 0.000 0.246 11 K C -0.784 175.949 176.600 0.222 0.000 0.955 11 K CA -0.798 55.560 56.287 0.117 0.000 0.817 11 K CB 2.193 34.720 32.500 0.046 0.000 1.208 11 K HN -0.083 nan 8.250 nan 0.000 0.432 12 I N 2.904 123.532 120.570 0.096 0.000 2.354 12 I HA 0.268 4.438 4.170 0.000 0.000 0.292 12 I C -0.831 175.341 176.117 0.091 0.000 0.989 12 I CA -0.608 60.786 61.300 0.158 0.000 1.188 12 I CB 0.569 38.615 38.000 0.076 0.000 1.342 12 I HN 0.483 nan 8.210 nan 0.000 0.457 13 Y N 3.618 123.922 120.300 0.006 0.000 2.409 13 Y HA 0.599 5.149 4.550 0.000 0.000 0.339 13 Y C 0.503 176.426 175.900 0.039 0.000 1.033 13 Y CA -1.262 56.834 58.100 -0.006 0.000 1.094 13 Y CB 1.915 40.375 38.460 -0.000 0.000 1.210 13 Y HN 0.605 nan 8.280 nan 0.000 0.456 14 A N 2.178 125.101 122.820 0.171 0.000 2.412 14 A HA 0.600 4.920 4.320 0.000 0.000 0.334 14 A C 1.047 178.740 177.584 0.182 0.000 1.419 14 A CA 0.234 52.403 52.037 0.219 0.000 0.930 14 A CB -0.670 18.526 19.000 0.327 0.000 1.149 14 A HN 1.277 nan 8.150 nan 0.000 0.515 15 G N 1.762 110.664 108.800 0.171 0.000 5.452 15 G HA2 -0.303 3.657 3.960 0.000 0.000 0.310 15 G HA3 -0.303 3.657 3.960 0.000 0.000 0.310 15 G C 0.850 175.821 174.900 0.118 0.000 1.392 15 G CA 0.818 45.995 45.100 0.128 0.000 0.942 15 G HN 0.604 nan 8.290 nan 0.000 0.776 16 E N 0.233 120.509 120.200 0.127 0.000 2.564 16 E HA 0.167 4.517 4.350 0.000 0.000 0.203 16 E C 1.164 177.898 176.600 0.223 0.000 0.867 16 E CA 0.223 56.702 56.400 0.133 0.000 1.250 16 E CB 0.560 30.310 29.700 0.083 0.000 1.215 16 E HN 0.508 nan 8.360 nan 0.000 0.566 17 K N 0.988 121.459 120.400 0.119 0.000 2.087 17 K HA 0.512 4.832 4.320 0.000 0.000 0.255 17 K C -0.679 175.805 176.600 -0.193 0.000 0.988 17 K CA -0.243 56.045 56.287 0.002 0.000 0.915 17 K CB 1.435 33.883 32.500 -0.086 0.000 1.043 17 K HN -0.039 nan 8.250 nan 0.000 0.457 18 A N 3.333 125.825 122.820 -0.546 0.000 2.309 18 A HA 0.328 4.648 4.320 0.000 0.000 0.290 18 A C -0.923 176.311 177.584 -0.584 0.000 1.206 18 A CA -0.183 51.387 52.037 -0.778 0.000 0.850 18 A CB 0.160 18.544 19.000 -1.025 0.000 1.118 18 A HN 0.732 nan 8.150 nan 0.000 0.523 19 K N 0.908 120.971 120.400 -0.563 0.000 2.480 19 K HA 0.654 4.974 4.320 0.000 0.000 0.258 19 K C -0.683 175.553 176.600 -0.607 0.000 0.990 19 K CA -0.628 55.151 56.287 -0.847 0.000 0.857 19 K CB 2.344 34.163 32.500 -1.135 0.000 1.384 19 K HN 0.770 nan 8.250 nan 0.000 0.446 20 S N 0.425 115.888 115.700 -0.395 0.000 2.566 20 S HA 0.784 5.254 4.470 0.000 0.000 0.298 20 S C -1.022 173.450 174.600 -0.215 0.000 1.083 20 S CA -0.769 57.318 58.200 -0.188 0.000 0.978 20 S CB 0.670 64.001 63.200 0.220 0.000 1.073 20 S HN 0.371 nan 8.310 nan 0.000 0.491 21 F N 0.053 120.103 119.950 0.167 0.000 2.588 21 F HA 0.777 5.304 4.527 0.000 0.000 0.310 21 F C 0.250 175.716 175.800 -0.556 0.000 1.082 21 F CA -0.866 57.111 58.000 -0.037 0.000 0.929 21 F CB 2.121 41.160 39.000 0.065 0.000 1.254 21 F HN 0.940 nan 8.300 nan 0.000 0.455 22 A N 1.118 123.549 122.820 -0.648 0.000 2.305 22 A HA 0.917 5.237 4.320 0.000 0.000 0.322 22 A C -0.057 177.450 177.584 -0.129 0.000 1.187 22 A CA 0.032 51.694 52.037 -0.625 0.000 0.825 22 A CB 0.822 19.329 19.000 -0.821 0.000 1.164 22 A HN 1.045 nan 8.150 nan 0.000 0.498 23 G N 0.716 109.490 108.800 -0.042 0.000 2.870 23 G HA2 0.574 4.534 3.960 0.000 0.000 0.299 23 G HA3 0.574 4.534 3.960 0.000 0.000 0.299 23 G C -1.419 173.444 174.900 -0.063 0.000 1.324 23 G CA -0.712 44.382 45.100 -0.011 0.000 0.808 23 G HN 0.677 nan 8.290 nan 0.000 0.535 24 N N -0.206 118.405 118.700 -0.147 0.000 2.238 24 N HA 0.500 5.240 4.740 0.000 0.000 0.302 24 N C -1.337 174.034 175.510 -0.232 0.000 1.072 24 N CA -0.421 52.466 53.050 -0.272 0.000 0.792 24 N CB 2.211 40.419 38.487 -0.464 0.000 1.425 24 N HN 0.410 nan 8.380 nan 0.000 0.478 25 S N 2.096 117.642 115.700 -0.256 0.000 2.433 25 S HA 0.374 4.844 4.470 0.000 0.000 0.310 25 S C -0.228 174.181 174.600 -0.317 0.000 1.097 25 S CA -0.692 57.398 58.200 -0.183 0.000 1.103 25 S CB 0.141 63.335 63.200 -0.011 0.000 0.992 25 S HN 0.301 nan 8.310 nan 0.000 0.469 26 L N 4.446 125.494 121.223 -0.291 0.000 2.476 26 L HA 0.417 4.757 4.340 0.000 0.000 0.264 26 L C 0.430 177.147 176.870 -0.256 0.000 1.224 26 L CA 0.150 54.812 54.840 -0.297 0.000 0.821 26 L CB -0.191 41.609 42.059 -0.432 0.000 1.101 26 L HN 0.747 nan 8.230 nan 0.000 0.488 27 F N 0.220 119.990 119.950 -0.300 0.000 2.373 27 F HA 0.222 4.749 4.527 0.000 0.000 0.302 27 F C -0.246 175.612 175.800 0.096 0.000 1.247 27 F CA -0.566 57.250 58.000 -0.306 0.000 1.169 27 F CB 0.388 39.331 39.000 -0.094 0.000 1.309 27 F HN 0.297 nan 8.300 nan 0.000 0.537 28 W N 1.803 122.787 121.300 -0.527 0.000 2.314 28 W HA 0.091 4.751 4.660 0.000 0.000 0.339 28 W C 1.655 178.088 176.519 -0.143 0.000 1.293 28 W CA 0.650 57.771 57.345 -0.374 0.000 1.288 28 W CB -0.084 29.088 29.460 -0.481 0.000 1.186 28 W HN 0.516 nan 8.180 nan 0.000 0.566 29 S N 1.271 116.912 115.700 -0.097 0.000 2.436 29 S HA -0.115 4.355 4.470 0.000 0.000 0.228 29 S C 0.447 174.854 174.600 -0.321 0.000 1.014 29 S CA 0.167 58.070 58.200 -0.496 0.000 0.950 29 S CB -0.570 62.255 63.200 -0.625 0.000 0.784 29 S HN 0.584 nan 8.310 nan 0.000 0.504 30 N N 3.685 122.188 118.700 -0.329 0.000 1.903 30 N HA -0.074 4.666 4.740 0.000 0.000 0.309 30 N C -0.645 174.724 175.510 -0.235 0.000 1.241 30 N CA 0.575 53.330 53.050 -0.490 0.000 0.802 30 N CB -0.272 37.393 38.487 -1.371 0.000 1.026 30 N HN 0.372 nan 8.380 nan 0.000 0.492 31 N N 1.387 119.999 118.700 -0.147 0.000 2.447 31 N HA 0.205 4.945 4.740 0.000 0.000 0.263 31 N C 1.353 176.953 175.510 0.150 0.000 1.226 31 N CA 1.069 54.114 53.050 -0.009 0.000 0.906 31 N CB 0.296 38.774 38.487 -0.015 0.000 1.060 31 N HN 0.744 nan 8.380 nan 0.000 0.468 32 G N 1.149 110.046 108.800 0.163 0.000 2.143 32 G HA2 -0.247 3.713 3.960 0.000 0.000 0.248 32 G HA3 -0.247 3.713 3.960 0.000 0.000 0.248 32 G C 0.190 175.284 174.900 0.323 0.000 0.991 32 G CA -0.133 45.089 45.100 0.204 0.000 0.689 32 G HN 0.642 nan 8.290 nan 0.000 0.522 33 W N 0.299 121.621 121.300 0.037 0.000 3.239 33 W HA 0.477 5.137 4.660 0.000 0.000 0.368 33 W C 1.860 178.453 176.519 0.124 0.000 1.154 33 W CA 0.126 57.530 57.345 0.098 0.000 1.860 33 W CB 0.033 29.588 29.460 0.158 0.000 1.094 33 W HN 1.080 nan 8.180 nan 0.000 0.643 34 G N 0.512 109.461 108.800 0.248 0.000 2.779 34 G HA2 -0.406 3.554 3.960 0.000 0.000 0.230 34 G HA3 -0.406 3.554 3.960 0.000 0.000 0.230 34 G C 1.519 176.541 174.900 0.203 0.000 1.243 34 G CA 0.592 45.776 45.100 0.141 0.000 0.769 34 G HN 0.469 nan 8.290 nan 0.000 0.516 35 G N 1.527 110.528 108.800 0.335 0.000 2.462 35 G HA2 -0.008 3.952 3.960 0.000 0.000 0.220 35 G HA3 -0.008 3.952 3.960 0.000 0.000 0.220 35 G C 1.406 176.603 174.900 0.494 0.000 1.121 35 G CA 1.907 47.301 45.100 0.491 0.000 0.758 35 G HN 1.099 nan 8.290 nan 0.000 0.559 36 E N 1.324 121.677 120.200 0.254 0.000 2.267 36 E HA -0.216 4.134 4.350 0.000 0.000 0.197 36 E C 2.088 178.779 176.600 0.151 0.000 0.998 36 E CA 1.317 57.754 56.400 0.062 0.000 0.830 36 E CB -0.364 29.282 29.700 -0.091 0.000 0.751 36 E HN 0.640 nan 8.360 nan 0.000 0.491 37 K N 0.266 120.707 120.400 0.070 0.000 2.442 37 K HA -0.097 4.223 4.320 0.000 0.000 0.198 37 K C 0.854 177.317 176.600 -0.229 0.000 1.042 37 K CA 0.981 57.187 56.287 -0.135 0.000 0.958 37 K CB -0.160 32.159 32.500 -0.301 0.000 0.766 37 K HN 0.139 nan 8.250 nan 0.000 0.474 38 F N -0.112 119.944 119.950 0.177 0.000 2.727 38 F HA 0.191 4.718 4.527 0.000 0.000 0.302 38 F C 0.022 175.886 175.800 0.106 0.000 1.097 38 F CA -0.589 57.482 58.000 0.118 0.000 1.330 38 F CB 0.223 39.264 39.000 0.068 0.000 1.084 38 F HN -0.097 nan 8.300 nan 0.000 0.578 39 Y N 1.345 121.717 120.300 0.120 0.000 2.930 39 Y HA 0.219 4.769 4.550 0.000 0.000 0.386 39 Y C 0.886 176.812 175.900 0.043 0.000 1.185 39 Y CA -0.948 57.196 58.100 0.074 0.000 1.922 39 Y CB -0.968 37.529 38.460 0.062 0.000 2.006 39 Y HN -0.098 nan 8.280 nan 0.000 0.431 40 T N -4.028 110.592 114.554 0.110 0.000 2.893 40 T HA 0.662 5.012 4.350 0.000 0.000 0.291 40 T C 1.123 175.843 174.700 0.033 0.000 1.028 40 T CA -0.464 61.675 62.100 0.066 0.000 0.995 40 T CB 1.868 70.761 68.868 0.042 0.000 1.051 40 T HN 0.191 nan 8.240 nan 0.000 0.470 41 A N 1.307 124.144 122.820 0.028 0.000 1.978 41 A HA -0.088 4.232 4.320 0.000 0.000 0.220 41 A C 1.864 179.457 177.584 0.015 0.000 1.170 41 A CA 2.241 54.287 52.037 0.015 0.000 0.636 41 A CB -1.237 17.774 19.000 0.019 0.000 0.810 41 A HN 1.032 nan 8.150 nan 0.000 0.448 42 D N -1.302 119.111 120.400 0.022 0.000 2.117 42 D HA -0.109 4.531 4.640 0.000 0.000 0.197 42 D C 1.948 178.272 176.300 0.040 0.000 0.987 42 D CA 1.868 55.884 54.000 0.027 0.000 0.829 42 D CB -0.012 40.801 40.800 0.021 0.000 0.961 42 D HN 0.365 nan 8.370 nan 0.000 0.460 43 T N -0.661 113.923 114.554 0.049 0.000 2.746 43 T HA -0.126 4.224 4.350 0.000 0.000 0.267 43 T C 2.052 176.757 174.700 0.008 0.000 1.039 43 T CA 1.107 63.250 62.100 0.072 0.000 1.142 43 T CB -0.344 68.602 68.868 0.130 0.000 0.866 43 T HN -0.006 nan 8.240 nan 0.000 0.444 44 V N 1.838 121.739 119.914 -0.021 0.000 2.295 44 V HA -0.178 3.942 4.120 0.000 0.000 0.246 44 V C 2.933 179.013 176.094 -0.023 0.000 1.049 44 V CA 1.740 64.008 62.300 -0.053 0.000 1.024 44 V CB -1.277 30.509 31.823 -0.062 0.000 0.648 44 V HN 0.533 nan 8.190 nan 0.000 0.447 45 A N -0.546 122.275 122.820 0.003 0.000 1.940 45 A HA -0.263 4.057 4.320 0.000 0.000 0.219 45 A C 2.562 180.177 177.584 0.053 0.000 1.176 45 A CA 2.320 54.370 52.037 0.022 0.000 0.631 45 A CB -0.779 18.236 19.000 0.025 0.000 0.814 45 A HN 0.515 nan 8.150 nan 0.000 0.446 46 S N -0.259 115.483 115.700 0.070 0.000 2.348 46 S HA -0.138 4.332 4.470 0.000 0.000 0.221 46 S C 1.970 176.681 174.600 0.185 0.000 1.033 46 S CA 1.534 59.816 58.200 0.136 0.000 1.010 46 S CB -0.556 62.738 63.200 0.156 0.000 0.891 46 S HN 0.505 nan 8.310 nan 0.000 0.442 47 L N 0.915 122.169 121.223 0.052 0.000 2.043 47 L HA -0.164 4.177 4.340 0.000 0.000 0.212 47 L C 2.752 179.689 176.870 0.112 0.000 1.075 47 L CA 1.884 56.699 54.840 -0.041 0.000 0.752 47 L CB -0.638 41.284 42.059 -0.229 0.000 0.891 47 L HN 0.331 nan 8.230 nan 0.000 0.432 48 K N 0.820 121.260 120.400 0.067 0.000 2.026 48 K HA -0.167 4.153 4.320 0.000 0.000 0.208 48 K C 1.993 178.659 176.600 0.111 0.000 1.048 48 K CA 1.667 57.998 56.287 0.072 0.000 0.929 48 K CB -0.005 32.513 32.500 0.030 0.000 0.713 48 K HN 0.185 nan 8.250 nan 0.000 0.439 49 K N -0.402 120.067 120.400 0.116 0.000 2.067 49 K HA 0.001 4.321 4.320 0.000 0.000 0.203 49 K C 1.878 178.558 176.600 0.134 0.000 1.048 49 K CA 1.560 57.913 56.287 0.110 0.000 0.954 49 K CB -0.122 32.430 32.500 0.086 0.000 0.737 49 K HN 0.112 nan 8.250 nan 0.000 0.444 50 D N -0.256 120.261 120.400 0.194 0.000 2.110 50 D HA -0.089 4.551 4.640 0.000 0.000 0.202 50 D C 1.520 177.906 176.300 0.143 0.000 0.975 50 D CA 0.995 55.093 54.000 0.164 0.000 0.839 50 D CB 0.024 40.956 40.800 0.219 0.000 0.996 50 D HN 0.202 nan 8.370 nan 0.000 0.464 51 W N 0.778 122.104 121.300 0.042 0.000 2.576 51 W HA 0.201 4.861 4.660 0.000 0.000 0.270 51 W C 0.470 177.020 176.519 0.051 0.000 1.255 51 W CA 0.260 57.628 57.345 0.038 0.000 1.314 51 W CB -0.009 29.461 29.460 0.017 0.000 1.101 51 W HN -0.155 nan 8.180 nan 0.000 0.595 52 K N -0.109 120.460 120.400 0.281 0.000 3.192 52 K HA -0.205 4.115 4.320 0.000 0.000 0.278 52 K C 0.368 177.087 176.600 0.198 0.000 1.164 52 K CA 0.501 56.905 56.287 0.195 0.000 0.816 52 K CB -1.818 30.782 32.500 0.167 0.000 1.256 52 K HN 0.031 nan 8.250 nan 0.000 0.497 53 S N -0.157 115.659 115.700 0.194 0.000 2.568 53 S HA 0.203 4.673 4.470 0.000 0.000 0.282 53 S C 1.128 175.779 174.600 0.085 0.000 1.338 53 S CA 0.105 58.379 58.200 0.122 0.000 1.045 53 S CB 1.036 64.248 63.200 0.019 0.000 0.873 53 S HN 0.301 nan 8.310 nan 0.000 0.516 54 S N 3.079 118.835 115.700 0.094 0.000 2.497 54 S HA 0.365 4.835 4.470 0.000 0.000 0.218 54 S C 0.116 174.761 174.600 0.074 0.000 1.023 54 S CA -0.135 58.117 58.200 0.087 0.000 0.913 54 S CB -0.000 63.314 63.200 0.189 0.000 0.800 54 S HN 0.679 nan 8.310 nan 0.000 0.505 55 I N 0.809 121.421 120.570 0.069 0.000 2.647 55 I HA 0.549 4.719 4.170 0.000 0.000 0.295 55 I C -1.229 174.880 176.117 -0.013 0.000 1.078 55 I CA -0.875 60.471 61.300 0.077 0.000 1.048 55 I CB 2.406 40.494 38.000 0.147 0.000 1.239 55 I HN -0.160 nan 8.210 nan 0.000 0.421 56 V N 6.072 125.963 119.914 -0.039 0.000 2.577 56 V HA 0.541 4.661 4.120 0.000 0.000 0.303 56 V C -0.924 175.115 176.094 -0.091 0.000 1.042 56 V CA -0.444 61.790 62.300 -0.110 0.000 0.872 56 V CB 2.107 33.839 31.823 -0.152 0.000 0.998 56 V HN 0.819 nan 8.190 nan 0.000 0.423 57 R N 5.596 126.036 120.500 -0.101 0.000 2.343 57 R HA 0.779 5.119 4.340 0.000 0.000 0.320 57 R C -0.434 175.809 176.300 -0.095 0.000 0.956 57 R CA -0.206 55.860 56.100 -0.056 0.000 0.836 57 R CB 1.612 31.916 30.300 0.006 0.000 1.151 57 R HN 0.860 nan 8.270 nan 0.000 0.450 58 A N 3.691 126.481 122.820 -0.051 0.000 2.316 58 A HA 0.460 4.780 4.320 0.000 0.000 0.311 58 A C 0.138 177.786 177.584 0.107 0.000 1.339 58 A CA -0.383 51.649 52.037 -0.008 0.000 0.960 58 A CB 0.645 19.687 19.000 0.071 0.000 1.152 58 A HN 0.806 nan 8.150 nan 0.000 0.547 59 A N 4.068 126.946 122.820 0.097 0.000 3.056 59 A HA 0.416 4.736 4.320 0.000 0.000 0.274 59 A C 0.443 177.946 177.584 -0.134 0.000 1.661 59 A CA -0.273 51.736 52.037 -0.047 0.000 1.363 59 A CB -0.664 18.132 19.000 -0.341 0.000 1.139 59 A HN 0.922 nan 8.150 nan 0.000 0.598 60 M N 2.968 122.540 119.600 -0.046 0.000 2.350 60 M HA 0.236 4.716 4.480 0.000 0.000 0.338 60 M C 0.844 176.985 176.300 -0.265 0.000 1.559 60 M CA 0.084 55.290 55.300 -0.157 0.000 1.217 60 M CB -0.085 32.391 32.600 -0.207 0.000 1.808 60 M HN 0.609 nan 8.290 nan 0.000 0.458 61 G N 3.503 112.191 108.800 -0.186 0.000 2.554 61 G HA2 0.330 4.290 3.960 0.000 0.000 0.238 61 G HA3 0.330 4.290 3.960 0.000 0.000 0.238 61 G C 0.319 175.060 174.900 -0.265 0.000 1.259 61 G CA -0.805 44.271 45.100 -0.041 0.000 0.843 61 G HN 0.686 nan 8.290 nan 0.000 0.582 62 V N 1.042 120.784 119.914 -0.287 0.000 2.870 62 V HA 0.030 4.150 4.120 0.000 0.000 0.232 62 V C 2.247 178.216 176.094 -0.209 0.000 1.161 62 V CA 1.116 63.153 62.300 -0.438 0.000 1.204 62 V CB 0.057 31.341 31.823 -0.898 0.000 1.003 62 V HN 0.754 nan 8.190 nan 0.000 0.499 63 Q N 0.283 120.010 119.800 -0.123 0.000 2.319 63 Q HA 0.164 4.504 4.340 0.000 0.000 0.202 63 Q C 0.210 176.195 176.000 -0.025 0.000 0.896 63 Q CA 0.148 55.919 55.803 -0.053 0.000 0.942 63 Q CB 0.436 29.163 28.738 -0.018 0.000 1.083 63 Q HN 0.534 nan 8.270 nan 0.000 0.510 64 E N 1.673 121.847 120.200 -0.044 0.000 2.322 64 E HA 0.266 4.616 4.350 0.000 0.000 0.257 64 E C -0.584 175.985 176.600 -0.052 0.000 1.155 64 E CA -0.314 56.073 56.400 -0.022 0.000 0.936 64 E CB 0.738 30.395 29.700 -0.071 0.000 1.130 64 E HN 0.007 nan 8.360 nan 0.000 0.465 65 S N 0.535 116.282 115.700 0.079 0.000 2.552 65 S HA 0.320 4.790 4.470 0.000 0.000 0.289 65 S C 1.114 175.706 174.600 -0.013 0.000 1.304 65 S CA 0.708 58.962 58.200 0.089 0.000 1.063 65 S CB 0.185 63.507 63.200 0.203 0.000 0.848 65 S HN 0.813 nan 8.310 nan 0.000 0.499 66 G N 2.261 111.029 108.800 -0.054 0.000 2.184 66 G HA2 -0.197 3.763 3.960 0.000 0.000 0.264 66 G HA3 -0.197 3.763 3.960 0.000 0.000 0.264 66 G C 0.432 175.199 174.900 -0.222 0.000 0.975 66 G CA -0.005 45.022 45.100 -0.122 0.000 0.642 66 G HN 1.095 nan 8.290 nan 0.000 0.536 67 G N -1.564 107.099 108.800 -0.227 0.000 2.563 67 G HA2 0.458 4.419 3.960 0.000 0.000 0.283 67 G HA3 0.458 4.419 3.960 0.000 0.000 0.283 67 G C 0.659 175.480 174.900 -0.132 0.000 1.309 67 G CA 0.297 45.267 45.100 -0.216 0.000 1.022 67 G HN 0.434 nan 8.290 nan 0.000 0.501 68 Y N -0.146 119.979 120.300 -0.290 0.000 2.102 68 Y HA -0.215 4.335 4.550 0.000 0.000 0.280 68 Y C 2.698 178.502 175.900 -0.160 0.000 1.178 68 Y CA 1.989 59.932 58.100 -0.261 0.000 1.146 68 Y CB -0.256 37.943 38.460 -0.434 0.000 0.968 68 Y HN 0.233 nan 8.280 nan 0.000 0.504 69 L N -0.111 121.039 121.223 -0.121 0.000 2.079 69 L HA -0.281 4.059 4.340 0.000 0.000 0.210 69 L C 2.649 179.420 176.870 -0.164 0.000 1.081 69 L CA 2.025 56.777 54.840 -0.146 0.000 0.752 69 L CB -0.648 41.386 42.059 -0.042 0.000 0.896 69 L HN 0.369 nan 8.230 nan 0.000 0.433 70 Q N -0.497 119.223 119.800 -0.132 0.000 2.096 70 Q HA -0.158 4.182 4.340 0.000 0.000 0.197 70 Q C 0.167 176.094 176.000 -0.123 0.000 0.964 70 Q CA 1.181 56.922 55.803 -0.104 0.000 0.838 70 Q CB 0.473 29.167 28.738 -0.074 0.000 0.906 70 Q HN 0.226 nan 8.270 nan 0.000 0.444 71 D N -0.815 119.493 120.400 -0.154 0.000 2.468 71 D HA 0.227 4.867 4.640 0.000 0.000 0.272 71 D C -2.278 173.902 176.300 -0.201 0.000 1.221 71 D CA -2.102 51.813 54.000 -0.141 0.000 0.860 71 D CB 1.416 42.162 40.800 -0.089 0.000 1.190 71 D HN -0.046 nan 8.370 nan 0.000 0.509 72 P HA -0.148 nan 4.420 nan 0.000 0.213 72 P C 1.257 178.489 177.300 -0.113 0.000 1.170 72 P CA 1.916 64.682 63.100 -0.557 0.000 0.902 72 P CB 0.308 31.670 31.700 -0.562 0.000 0.789 73 A N -0.346 122.437 122.820 -0.060 0.000 1.883 73 A HA -0.143 4.177 4.320 0.000 0.000 0.217 73 A C 2.519 180.127 177.584 0.041 0.000 1.186 73 A CA 2.357 54.407 52.037 0.022 0.000 0.624 73 A CB -1.959 17.042 19.000 0.002 0.000 0.822 73 A HN 0.290 nan 8.150 nan 0.000 0.444 74 G N -0.453 108.349 108.800 0.003 0.000 2.421 74 G HA2 -0.287 3.673 3.960 0.000 0.000 0.216 74 G HA3 -0.287 3.673 3.960 0.000 0.000 0.216 74 G C 1.453 176.363 174.900 0.017 0.000 1.171 74 G CA 1.254 46.356 45.100 0.003 0.000 0.775 74 G HN 0.652 nan 8.290 nan 0.000 0.543 75 N N -0.107 118.606 118.700 0.022 0.000 2.142 75 N HA -0.032 4.708 4.740 0.000 0.000 0.186 75 N C 2.039 177.625 175.510 0.127 0.000 1.023 75 N CA 1.059 54.127 53.050 0.030 0.000 0.852 75 N CB -0.129 38.377 38.487 0.032 0.000 0.998 75 N HN 0.252 nan 8.380 nan 0.000 0.424 76 K N 0.772 121.319 120.400 0.244 0.000 2.103 76 K HA -0.092 4.229 4.320 0.000 0.000 0.207 76 K C 1.865 178.609 176.600 0.239 0.000 1.048 76 K CA 1.262 57.757 56.287 0.346 0.000 0.930 76 K CB -0.102 32.653 32.500 0.425 0.000 0.716 76 K HN 0.172 nan 8.250 nan 0.000 0.444 77 A N 1.287 124.205 122.820 0.163 0.000 1.930 77 A HA -0.147 4.173 4.320 0.000 0.000 0.217 77 A C 1.874 179.540 177.584 0.138 0.000 1.175 77 A CA 1.458 53.572 52.037 0.130 0.000 0.627 77 A CB -0.244 18.808 19.000 0.086 0.000 0.815 77 A HN 0.292 nan 8.150 nan 0.000 0.443 78 K N -0.459 120.015 120.400 0.124 0.000 2.148 78 K HA -0.020 4.300 4.320 0.000 0.000 0.204 78 K C 1.834 178.621 176.600 0.311 0.000 1.050 78 K CA 1.180 57.566 56.287 0.166 0.000 0.942 78 K CB -0.232 32.261 32.500 -0.012 0.000 0.724 78 K HN 0.312 nan 8.250 nan 0.000 0.446 79 V N 1.883 121.959 119.914 0.270 0.000 2.295 79 V HA -0.246 3.874 4.120 0.000 0.000 0.246 79 V C 1.951 178.162 176.094 0.195 0.000 1.049 79 V CA 1.804 64.269 62.300 0.277 0.000 1.024 79 V CB -0.409 31.594 31.823 0.299 0.000 0.648 79 V HN 0.335 nan 8.190 nan 0.000 0.447 80 E N -0.159 120.167 120.200 0.211 0.000 2.077 80 E HA -0.260 4.090 4.350 0.000 0.000 0.193 80 E C 2.428 179.116 176.600 0.145 0.000 0.989 80 E CA 1.204 57.732 56.400 0.214 0.000 0.800 80 E CB -0.240 29.604 29.700 0.240 0.000 0.746 80 E HN 0.426 nan 8.360 nan 0.000 0.452 81 R N 0.731 121.312 120.500 0.135 0.000 2.103 81 R HA -0.170 4.170 4.340 0.000 0.000 0.242 81 R C 2.286 178.621 176.300 0.058 0.000 1.142 81 R CA 1.379 57.539 56.100 0.100 0.000 0.960 81 R CB -0.155 30.215 30.300 0.116 0.000 0.858 81 R HN 0.053 nan 8.270 nan 0.000 0.439 82 V N -0.117 119.825 119.914 0.048 0.000 2.379 82 V HA -0.184 3.936 4.120 0.000 0.000 0.245 82 V C 2.283 178.329 176.094 -0.079 0.000 1.044 82 V CA 1.401 63.678 62.300 -0.039 0.000 1.036 82 V CB -0.060 31.695 31.823 -0.114 0.000 0.664 82 V HN 0.175 nan 8.190 nan 0.000 0.453 83 V N 0.247 120.101 119.914 -0.099 0.000 2.358 83 V HA -0.231 3.889 4.120 0.000 0.000 0.246 83 V C 2.282 178.269 176.094 -0.179 0.000 1.047 83 V CA 2.105 64.262 62.300 -0.238 0.000 1.035 83 V CB -0.711 30.794 31.823 -0.531 0.000 0.658 83 V HN 0.542 nan 8.190 nan 0.000 0.452 84 D N 0.670 121.040 120.400 -0.049 0.000 2.117 84 D HA -0.135 4.505 4.640 0.000 0.000 0.197 84 D C 2.233 178.525 176.300 -0.013 0.000 0.987 84 D CA 1.685 55.698 54.000 0.022 0.000 0.829 84 D CB -0.371 40.479 40.800 0.084 0.000 0.961 84 D HN 0.446 nan 8.370 nan 0.000 0.460 85 A N 1.101 123.908 122.820 -0.022 0.000 1.902 85 A HA -0.047 4.273 4.320 0.000 0.000 0.217 85 A C 2.331 179.881 177.584 -0.056 0.000 1.181 85 A CA 2.216 54.235 52.037 -0.029 0.000 0.623 85 A CB -0.696 18.288 19.000 -0.026 0.000 0.818 85 A HN 0.240 nan 8.150 nan 0.000 0.443 86 A N 0.078 122.845 122.820 -0.088 0.000 1.877 86 A HA -0.094 4.226 4.320 0.000 0.000 0.216 86 A C 2.131 179.643 177.584 -0.120 0.000 1.186 86 A CA 1.549 53.518 52.037 -0.113 0.000 0.620 86 A CB -0.638 18.278 19.000 -0.141 0.000 0.822 86 A HN 0.501 nan 8.150 nan 0.000 0.443 87 I N -0.164 120.340 120.570 -0.110 0.000 2.127 87 I HA -0.306 3.864 4.170 0.000 0.000 0.241 87 I C 2.980 179.058 176.117 -0.065 0.000 1.075 87 I CA 1.239 62.484 61.300 -0.091 0.000 1.334 87 I CB -0.456 37.517 38.000 -0.045 0.000 1.040 87 I HN 0.351 nan 8.210 nan 0.000 0.405 88 A N 0.409 123.205 122.820 -0.040 0.000 1.978 88 A HA -0.193 4.127 4.320 0.000 0.000 0.220 88 A C 1.884 179.448 177.584 -0.033 0.000 1.170 88 A CA 1.761 53.783 52.037 -0.025 0.000 0.636 88 A CB -0.634 18.361 19.000 -0.009 0.000 0.810 88 A HN 0.516 nan 8.150 nan 0.000 0.448 89 N N 0.050 118.722 118.700 -0.048 0.000 2.270 89 N HA 0.029 4.769 4.740 0.000 0.000 0.198 89 N C -0.994 174.474 175.510 -0.070 0.000 1.117 89 N CA 0.354 53.377 53.050 -0.045 0.000 0.845 89 N CB 0.245 38.709 38.487 -0.038 0.000 0.980 89 N HN 0.288 nan 8.380 nan 0.000 0.486 90 D N 1.126 121.464 120.400 -0.104 0.000 2.990 90 D HA -0.157 4.483 4.640 0.000 0.000 0.245 90 D C -0.293 175.873 176.300 -0.223 0.000 1.120 90 D CA 0.961 54.867 54.000 -0.157 0.000 0.838 90 D CB -0.845 39.891 40.800 -0.107 0.000 1.000 90 D HN 0.365 nan 8.370 nan 0.000 0.420 91 M N -0.222 119.212 119.600 -0.277 0.000 2.569 91 M HA 0.337 4.817 4.480 0.000 0.000 0.279 91 M C -0.766 175.307 176.300 -0.378 0.000 1.253 91 M CA -0.812 54.310 55.300 -0.295 0.000 0.867 91 M CB 2.164 34.677 32.600 -0.145 0.000 1.727 91 M HN -0.071 nan 8.290 nan 0.000 0.467 92 Y N 0.455 120.663 120.300 -0.153 0.000 2.307 92 Y HA 0.652 5.202 4.550 0.000 0.000 0.324 92 Y C 0.271 176.096 175.900 -0.125 0.000 1.238 92 Y CA -0.471 57.546 58.100 -0.138 0.000 1.280 92 Y CB 1.170 39.556 38.460 -0.122 0.000 1.248 92 Y HN 0.618 nan 8.280 nan 0.000 0.508 93 A N 3.593 126.418 122.820 0.009 0.000 2.353 93 A HA 0.655 4.975 4.320 0.000 0.000 0.299 93 A C -1.108 176.427 177.584 -0.081 0.000 1.089 93 A CA -0.639 51.355 52.037 -0.071 0.000 0.736 93 A CB 0.305 19.209 19.000 -0.159 0.000 1.195 93 A HN 0.731 nan 8.150 nan 0.000 0.447 94 I N 3.566 124.103 120.570 -0.055 0.000 2.304 94 I HA 0.239 4.409 4.170 0.000 0.000 0.291 94 I C -0.381 175.740 176.117 0.007 0.000 1.018 94 I CA -0.172 61.094 61.300 -0.057 0.000 1.260 94 I CB 1.101 39.066 38.000 -0.057 0.000 1.390 94 I HN 0.517 nan 8.210 nan 0.000 0.475 95 I N 6.354 126.957 120.570 0.055 0.000 2.294 95 I HA 0.210 4.380 4.170 0.000 0.000 0.295 95 I C 0.918 177.231 176.117 0.328 0.000 1.098 95 I CA -0.004 61.417 61.300 0.201 0.000 1.277 95 I CB 0.562 38.734 38.000 0.286 0.000 1.434 95 I HN 0.608 nan 8.210 nan 0.000 0.498 96 G N 6.399 115.356 108.800 0.261 0.000 2.332 96 G HA2 0.128 4.088 3.960 0.000 0.000 0.310 96 G HA3 0.128 4.088 3.960 0.000 0.000 0.310 96 G C -0.933 174.161 174.900 0.322 0.000 1.123 96 G CA -0.444 44.833 45.100 0.296 0.000 0.873 96 G HN 0.720 nan 8.290 nan 0.000 0.460 97 W N 4.777 126.190 121.300 0.189 0.000 2.226 97 W HA 0.224 4.884 4.660 0.000 0.000 0.379 97 W C -0.544 175.964 176.519 -0.019 0.000 0.923 97 W CA -0.794 56.592 57.345 0.068 0.000 1.524 97 W CB 0.252 29.887 29.460 0.291 0.000 1.552 97 W HN 0.639 nan 8.180 nan 0.000 0.337 98 H N 3.282 122.177 119.070 -0.291 0.000 3.680 98 H HA 0.039 4.595 4.556 0.000 0.000 0.204 98 H C 0.118 175.157 175.328 -0.481 0.000 1.738 98 H CA 0.945 56.730 56.048 -0.438 0.000 1.409 98 H CB -0.027 29.335 29.762 -0.666 0.000 1.730 98 H HN 0.076 nan 8.280 nan 0.000 0.684 99 S N 0.408 115.882 115.700 -0.376 0.000 2.568 99 S HA 0.221 4.691 4.470 0.000 0.000 0.302 99 S C 0.327 174.808 174.600 -0.198 0.000 1.082 99 S CA -0.748 57.280 58.200 -0.287 0.000 1.009 99 S CB 0.871 63.886 63.200 -0.307 0.000 1.069 99 S HN 0.666 nan 8.310 nan 0.000 0.500 100 H N 1.595 120.705 119.070 0.068 0.000 2.672 100 H HA 0.324 4.880 4.556 0.000 0.000 0.277 100 H C 0.367 175.747 175.328 0.086 0.000 1.074 100 H CA 0.492 56.595 56.048 0.093 0.000 1.173 100 H CB 0.447 30.242 29.762 0.056 0.000 1.558 100 H HN 0.591 nan 8.280 nan 0.000 0.539 101 S N -1.343 114.407 115.700 0.083 0.000 2.865 101 S HA 0.324 4.794 4.470 0.000 0.000 0.240 101 S C 1.413 175.856 174.600 -0.262 0.000 0.795 101 S CA 0.065 58.258 58.200 -0.011 0.000 1.073 101 S CB -0.058 63.154 63.200 0.019 0.000 1.393 101 S HN 0.194 nan 8.310 nan 0.000 0.491 102 A N 2.124 124.503 122.820 -0.735 0.000 2.042 102 A HA -0.185 4.135 4.320 0.000 0.000 0.222 102 A C 1.896 178.937 177.584 -0.905 0.000 1.167 102 A CA 2.081 53.577 52.037 -0.902 0.000 0.649 102 A CB -0.709 17.345 19.000 -1.576 0.000 0.809 102 A HN 0.752 nan 8.150 nan 0.000 0.457 103 E N 0.792 120.531 120.200 -0.769 0.000 2.204 103 E HA -0.160 4.190 4.350 0.000 0.000 0.195 103 E C 1.374 177.882 176.600 -0.153 0.000 0.990 103 E CA 1.212 57.367 56.400 -0.408 0.000 0.821 103 E CB -0.379 29.243 29.700 -0.129 0.000 0.750 103 E HN 0.617 nan 8.360 nan 0.000 0.477 104 N N 0.747 119.373 118.700 -0.123 0.000 2.459 104 N HA -0.043 4.697 4.740 0.000 0.000 0.181 104 N C 0.067 175.582 175.510 0.007 0.000 1.046 104 N CA 0.599 53.628 53.050 -0.035 0.000 0.904 104 N CB 0.022 38.496 38.487 -0.021 0.000 0.964 104 N HN 0.178 nan 8.380 nan 0.000 0.444 105 N N 0.455 119.166 118.700 0.018 0.000 2.696 105 N HA 0.101 4.841 4.740 0.000 0.000 0.308 105 N C 0.850 176.453 175.510 0.156 0.000 1.915 105 N CA -0.074 53.045 53.050 0.115 0.000 0.906 105 N CB 1.397 40.000 38.487 0.193 0.000 1.284 105 N HN 0.212 nan 8.380 nan 0.000 0.488 106 R N 0.421 120.998 120.500 0.129 0.000 2.062 106 R HA -0.038 4.302 4.340 0.000 0.000 0.231 106 R C 1.542 177.907 176.300 0.110 0.000 1.136 106 R CA 1.774 57.988 56.100 0.190 0.000 0.948 106 R CB 0.114 30.526 30.300 0.188 0.000 0.845 106 R HN 0.050 nan 8.270 nan 0.000 0.430 107 S N 0.855 116.608 115.700 0.088 0.000 2.380 107 S HA -0.202 4.268 4.470 0.000 0.000 0.229 107 S C 1.673 176.329 174.600 0.094 0.000 1.043 107 S CA 1.948 60.190 58.200 0.070 0.000 1.038 107 S CB -0.320 62.920 63.200 0.067 0.000 0.872 107 S HN 0.438 nan 8.310 nan 0.000 0.456 108 E N 1.675 121.967 120.200 0.155 0.000 2.047 108 E HA 0.040 4.390 4.350 0.000 0.000 0.191 108 E C 2.370 179.055 176.600 0.143 0.000 0.987 108 E CA 1.054 57.605 56.400 0.253 0.000 0.799 108 E CB -0.580 29.363 29.700 0.405 0.000 0.752 108 E HN 0.490 nan 8.360 nan 0.000 0.449 109 A N 0.834 123.609 122.820 -0.074 0.000 1.908 109 A HA -0.219 4.101 4.320 0.000 0.000 0.218 109 A C 2.264 179.758 177.584 -0.151 0.000 1.181 109 A CA 1.520 53.183 52.037 -0.623 0.000 0.627 109 A CB -0.820 17.867 19.000 -0.521 0.000 0.818 109 A HN 0.209 nan 8.150 nan 0.000 0.445 110 I N -1.278 119.262 120.570 -0.051 0.000 2.142 110 I HA -0.266 3.904 4.170 0.000 0.000 0.240 110 I C 2.723 178.848 176.117 0.012 0.000 1.078 110 I CA 1.827 63.112 61.300 -0.024 0.000 1.343 110 I CB -0.381 37.595 38.000 -0.041 0.000 1.046 110 I HN 0.356 nan 8.210 nan 0.000 0.405 111 R N 0.564 121.090 120.500 0.043 0.000 2.083 111 R HA -0.243 4.097 4.340 0.000 0.000 0.237 111 R C 2.432 178.771 176.300 0.065 0.000 1.137 111 R CA 1.982 58.123 56.100 0.068 0.000 0.951 111 R CB -0.435 29.939 30.300 0.123 0.000 0.851 111 R HN 0.241 nan 8.270 nan 0.000 0.434 112 F N 0.551 120.453 119.950 -0.078 0.000 2.026 112 F HA -0.216 4.311 4.527 0.000 0.000 0.296 112 F C 1.712 177.354 175.800 -0.264 0.000 1.133 112 F CA 1.711 59.594 58.000 -0.195 0.000 1.188 112 F CB -0.729 38.008 39.000 -0.439 0.000 0.968 112 F HN -0.044 nan 8.300 nan 0.000 0.476 113 F N 1.054 120.878 119.950 -0.210 0.000 2.192 113 F HA -0.255 4.272 4.527 0.000 0.000 0.301 113 F C 2.571 178.204 175.800 -0.278 0.000 1.079 113 F CA 1.866 59.693 58.000 -0.289 0.000 1.303 113 F CB -1.150 37.701 39.000 -0.248 0.000 1.024 113 F HN 0.158 nan 8.300 nan 0.000 0.494 114 Q N -0.111 119.646 119.800 -0.073 0.000 2.084 114 Q HA -0.210 4.130 4.340 0.000 0.000 0.202 114 Q C 2.161 178.097 176.000 -0.106 0.000 0.978 114 Q CA 1.635 57.389 55.803 -0.082 0.000 0.844 114 Q CB -0.326 28.377 28.738 -0.058 0.000 0.898 114 Q HN 0.525 nan 8.270 nan 0.000 0.426 115 E N 0.002 120.109 120.200 -0.154 0.000 2.058 115 E HA -0.186 4.164 4.350 0.000 0.000 0.194 115 E C 2.043 178.535 176.600 -0.181 0.000 0.997 115 E CA 1.024 57.329 56.400 -0.158 0.000 0.801 115 E CB 0.028 29.628 29.700 -0.168 0.000 0.746 115 E HN 0.307 nan 8.360 nan 0.000 0.450 116 M N 0.170 119.613 119.600 -0.262 0.000 2.117 116 M HA -0.109 4.372 4.480 0.000 0.000 0.262 116 M C 2.465 178.836 176.300 0.119 0.000 1.065 116 M CA 1.230 56.484 55.300 -0.076 0.000 1.114 116 M CB -1.105 31.420 32.600 -0.125 0.000 1.361 116 M HN 0.101 nan 8.290 nan 0.000 0.408 117 A N 0.381 123.258 122.820 0.094 0.000 1.902 117 A HA -0.181 4.139 4.320 0.000 0.000 0.217 117 A C 2.351 179.965 177.584 0.049 0.000 1.181 117 A CA 1.676 53.786 52.037 0.122 0.000 0.623 117 A CB -0.619 18.360 19.000 -0.036 0.000 0.818 117 A HN 0.467 nan 8.150 nan 0.000 0.443 118 R N -0.671 119.813 120.500 -0.027 0.000 2.081 118 R HA -0.100 4.240 4.340 0.000 0.000 0.235 118 R C 2.381 178.624 176.300 -0.096 0.000 1.131 118 R CA 1.637 57.705 56.100 -0.053 0.000 0.960 118 R CB -0.239 30.021 30.300 -0.068 0.000 0.856 118 R HN 0.543 nan 8.270 nan 0.000 0.436 119 K N -0.440 119.849 120.400 -0.185 0.000 2.116 119 K HA -0.103 4.217 4.320 0.000 0.000 0.203 119 K C 0.796 177.105 176.600 -0.485 0.000 1.052 119 K CA 1.224 57.271 56.287 -0.400 0.000 0.952 119 K CB 0.265 32.388 32.500 -0.628 0.000 0.729 119 K HN 0.166 nan 8.250 nan 0.000 0.446 120 Y N -1.286 119.029 120.300 0.025 0.000 2.453 120 Y HA 0.261 4.811 4.550 0.000 0.000 0.247 120 Y C 1.861 177.792 175.900 0.051 0.000 1.124 120 Y CA -0.060 58.056 58.100 0.027 0.000 1.243 120 Y CB 0.105 38.570 38.460 0.009 0.000 1.213 120 Y HN 0.083 nan 8.280 nan 0.000 0.523 121 G N 1.751 110.669 108.800 0.196 0.000 2.503 121 G HA2 -0.367 3.593 3.960 0.000 0.000 0.221 121 G HA3 -0.367 3.593 3.960 0.000 0.000 0.221 121 G C 1.604 176.577 174.900 0.122 0.000 1.131 121 G CA 1.536 46.742 45.100 0.176 0.000 0.756 121 G HN 0.522 nan 8.290 nan 0.000 0.572 122 N N 0.068 118.821 118.700 0.089 0.000 2.453 122 N HA -0.041 4.699 4.740 0.000 0.000 0.183 122 N C 0.333 175.886 175.510 0.071 0.000 1.041 122 N CA 0.632 53.721 53.050 0.065 0.000 0.900 122 N CB 0.010 38.522 38.487 0.042 0.000 0.961 122 N HN 0.086 nan 8.380 nan 0.000 0.443 123 K N 1.795 122.253 120.400 0.097 0.000 2.172 123 K HA 0.229 4.549 4.320 0.000 0.000 0.276 123 K C -1.590 175.042 176.600 0.055 0.000 1.013 123 K CA -2.061 54.271 56.287 0.075 0.000 0.913 123 K CB 1.765 34.327 32.500 0.102 0.000 1.055 123 K HN 0.015 nan 8.250 nan 0.000 0.461 124 P HA 0.018 nan 4.420 nan 0.000 0.249 124 P C -0.122 177.212 177.300 0.057 0.000 1.229 124 P CA 0.581 63.714 63.100 0.056 0.000 0.788 124 P CB 0.457 32.188 31.700 0.051 0.000 1.072 125 N N 0.233 118.916 118.700 -0.028 0.000 2.333 125 N HA -0.022 4.718 4.740 0.000 0.000 0.178 125 N C 0.724 176.232 175.510 -0.003 0.000 1.018 125 N CA 0.406 53.410 53.050 -0.077 0.000 0.882 125 N CB -0.832 37.544 38.487 -0.185 0.000 0.984 125 N HN 0.085 nan 8.380 nan 0.000 0.434 126 V N 0.114 119.971 119.914 -0.095 0.000 2.637 126 V HA 0.343 4.463 4.120 0.000 0.000 0.296 126 V C 0.096 176.012 176.094 -0.296 0.000 1.046 126 V CA -0.511 61.654 62.300 -0.225 0.000 1.066 126 V CB 0.345 31.982 31.823 -0.310 0.000 0.968 126 V HN 0.006 nan 8.190 nan 0.000 0.483 127 I N 4.452 124.807 120.570 -0.359 0.000 2.533 127 I HA 0.476 4.646 4.170 0.000 0.000 0.290 127 I C -1.165 174.714 176.117 -0.396 0.000 1.056 127 I CA -0.590 60.501 61.300 -0.348 0.000 1.057 127 I CB 2.170 40.043 38.000 -0.211 0.000 1.240 127 I HN 0.612 nan 8.210 nan 0.000 0.423 128 Y N 3.515 123.804 120.300 -0.018 0.000 2.320 128 Y HA 0.413 4.963 4.550 0.000 0.000 0.334 128 Y C 0.247 176.105 175.900 -0.069 0.000 1.055 128 Y CA -0.666 57.444 58.100 0.017 0.000 1.143 128 Y CB 1.075 39.483 38.460 -0.087 0.000 1.193 128 Y HN 0.456 nan 8.280 nan 0.000 0.477 129 E N 4.960 125.266 120.200 0.177 0.000 2.255 129 E HA 0.235 4.585 4.350 0.000 0.000 0.245 129 E C 0.291 177.001 176.600 0.183 0.000 0.909 129 E CA -0.234 56.223 56.400 0.095 0.000 0.747 129 E CB 0.439 30.196 29.700 0.095 0.000 1.215 129 E HN 0.885 nan 8.360 nan 0.000 0.424 130 I N 2.145 122.701 120.570 -0.024 0.000 3.291 130 I HA 0.145 4.315 4.170 0.000 0.000 0.279 130 I C -0.479 175.844 176.117 0.344 0.000 1.294 130 I CA 0.329 61.577 61.300 -0.086 0.000 1.428 130 I CB 0.148 37.850 38.000 -0.496 0.000 1.070 130 I HN 0.339 nan 8.210 nan 0.000 0.478 131 Y N 2.033 122.449 120.300 0.194 0.000 2.283 131 Y HA 0.222 4.773 4.550 0.000 0.000 0.329 131 Y C 0.570 176.497 175.900 0.044 0.000 1.181 131 Y CA -1.827 56.389 58.100 0.193 0.000 1.283 131 Y CB 0.002 38.582 38.460 0.200 0.000 1.186 131 Y HN 0.051 nan 8.280 nan 0.000 0.436 132 N N 3.155 122.010 118.700 0.258 0.000 2.020 132 N HA -0.188 4.552 4.740 0.000 0.000 0.199 132 N C -0.426 175.037 175.510 -0.077 0.000 1.059 132 N CA 2.420 55.443 53.050 -0.044 0.000 0.877 132 N CB 0.168 38.364 38.487 -0.485 0.000 1.078 132 N HN 0.711 nan 8.380 nan 0.000 0.452 133 E N -0.308 119.850 120.200 -0.070 0.000 2.460 133 E HA 0.339 4.689 4.350 0.000 0.000 0.249 133 E C -2.576 173.998 176.600 -0.045 0.000 0.962 133 E CA -1.728 54.673 56.400 0.001 0.000 0.787 133 E CB 2.350 32.244 29.700 0.323 0.000 1.341 133 E HN 0.344 nan 8.360 nan 0.000 0.407 134 P HA 0.034 nan 4.420 nan 0.000 0.272 134 P C -0.134 176.933 177.300 -0.388 0.000 1.230 134 P CA -0.312 62.544 63.100 -0.405 0.000 0.788 134 P CB 0.827 32.171 31.700 -0.593 0.000 0.949 135 L N 1.606 122.608 121.223 -0.368 0.000 2.946 135 L HA 0.198 4.538 4.340 0.000 0.000 0.189 135 L C 0.982 177.674 176.870 -0.297 0.000 1.249 135 L CA 0.005 54.523 54.840 -0.536 0.000 1.098 135 L CB -0.456 41.366 42.059 -0.395 0.000 2.064 135 L HN 0.384 nan 8.230 nan 0.000 0.522 136 Q N 0.446 120.129 119.800 -0.195 0.000 3.004 136 Q HA 0.145 4.485 4.340 0.000 0.000 0.256 136 Q C -0.649 175.324 176.000 -0.044 0.000 1.387 136 Q CA -0.053 55.706 55.803 -0.073 0.000 0.962 136 Q CB 0.250 28.978 28.738 -0.016 0.000 1.676 136 Q HN 0.216 nan 8.270 nan 0.000 0.568 137 V N 0.328 120.215 119.914 -0.045 0.000 2.960 137 V HA 0.376 4.496 4.120 0.000 0.000 0.315 137 V C -0.389 175.717 176.094 0.019 0.000 1.087 137 V CA -0.695 61.596 62.300 -0.015 0.000 0.982 137 V CB 2.473 34.282 31.823 -0.022 0.000 1.039 137 V HN 0.475 nan 8.190 nan 0.000 0.437 138 S N 5.388 121.105 115.700 0.029 0.000 2.533 138 S HA 0.041 4.512 4.470 0.000 0.000 0.282 138 S C 0.743 175.390 174.600 0.079 0.000 1.304 138 S CA 0.183 58.419 58.200 0.060 0.000 1.063 138 S CB 0.265 63.486 63.200 0.035 0.000 0.881 138 S HN 0.919 nan 8.310 nan 0.000 0.493 139 W N 4.501 125.795 121.300 -0.010 0.000 2.380 139 W HA -0.135 4.525 4.660 0.000 0.000 0.317 139 W C 1.617 178.148 176.519 0.021 0.000 1.196 139 W CA 1.589 58.934 57.345 -0.001 0.000 1.307 139 W CB -0.982 28.476 29.460 -0.003 0.000 1.157 139 W HN 0.730 nan 8.180 nan 0.000 0.483 140 S N 1.323 116.934 115.700 -0.147 0.000 2.402 140 S HA -0.169 4.301 4.470 0.000 0.000 0.229 140 S C 1.278 175.768 174.600 -0.182 0.000 1.021 140 S CA 1.461 59.526 58.200 -0.224 0.000 0.974 140 S CB -0.354 62.855 63.200 0.015 0.000 0.800 140 S HN 0.316 nan 8.310 nan 0.000 0.484 141 N N 0.431 119.069 118.700 -0.103 0.000 2.392 141 N HA 0.045 4.785 4.740 0.000 0.000 0.177 141 N C 1.577 177.047 175.510 -0.066 0.000 1.066 141 N CA 1.396 54.405 53.050 -0.069 0.000 0.895 141 N CB 0.219 38.690 38.487 -0.025 0.000 0.988 141 N HN 0.655 nan 8.380 nan 0.000 0.457 142 T N -2.691 111.815 114.554 -0.079 0.000 3.176 142 T HA 0.315 4.665 4.350 0.000 0.000 0.259 142 T C 1.947 176.632 174.700 -0.024 0.000 0.978 142 T CA -0.190 61.891 62.100 -0.032 0.000 1.050 142 T CB -0.142 68.726 68.868 0.001 0.000 1.136 142 T HN -0.105 nan 8.240 nan 0.000 0.465 143 I N 1.780 122.289 120.570 -0.101 0.000 2.133 143 I HA -0.028 4.142 4.170 0.000 0.000 0.238 143 I C 2.849 178.798 176.117 -0.281 0.000 1.074 143 I CA 1.448 62.683 61.300 -0.107 0.000 1.342 143 I CB -0.346 37.552 38.000 -0.170 0.000 1.053 143 I HN 0.191 nan 8.210 nan 0.000 0.404 144 K N 1.009 120.975 120.400 -0.724 0.000 2.044 144 K HA -0.191 4.129 4.320 0.000 0.000 0.210 144 K C -0.490 175.932 176.600 -0.297 0.000 1.049 144 K CA 1.898 57.767 56.287 -0.695 0.000 0.927 144 K CB -0.912 31.086 32.500 -0.837 0.000 0.713 144 K HN 0.163 nan 8.250 nan 0.000 0.443 145 P HA -0.163 nan 4.420 nan 0.000 0.216 145 P C 0.974 178.235 177.300 -0.065 0.000 1.153 145 P CA 1.073 64.110 63.100 -0.105 0.000 0.848 145 P CB -0.142 31.520 31.700 -0.064 0.000 0.787 146 Y N 0.984 121.216 120.300 -0.112 0.000 2.089 146 Y HA -0.189 4.361 4.550 0.000 0.000 0.282 146 Y C 2.368 178.206 175.900 -0.103 0.000 1.139 146 Y CA 1.763 59.815 58.100 -0.080 0.000 1.123 146 Y CB -1.253 37.197 38.460 -0.018 0.000 0.980 146 Y HN -0.125 nan 8.280 nan 0.000 0.493 147 A N 0.656 123.298 122.820 -0.296 0.000 1.927 147 A HA -0.291 4.029 4.320 0.000 0.000 0.220 147 A C 2.096 179.463 177.584 -0.362 0.000 1.185 147 A CA 2.289 54.101 52.037 -0.375 0.000 0.639 147 A CB -0.925 17.995 19.000 -0.133 0.000 0.820 147 A HN 0.718 nan 8.150 nan 0.000 0.451 148 E N -0.580 119.468 120.200 -0.254 0.000 2.110 148 E HA -0.091 4.259 4.350 0.000 0.000 0.193 148 E C 2.319 178.787 176.600 -0.219 0.000 0.988 148 E CA 0.844 57.127 56.400 -0.196 0.000 0.804 148 E CB -0.278 29.341 29.700 -0.135 0.000 0.745 148 E HN 0.655 nan 8.360 nan 0.000 0.458 149 A N 0.886 123.554 122.820 -0.254 0.000 1.898 149 A HA -0.118 4.202 4.320 0.000 0.000 0.216 149 A C 2.465 179.877 177.584 -0.286 0.000 1.181 149 A CA 1.039 52.939 52.037 -0.227 0.000 0.620 149 A CB -0.455 18.432 19.000 -0.189 0.000 0.819 149 A HN 0.099 nan 8.150 nan 0.000 0.442 150 V N 0.120 119.765 119.914 -0.447 0.000 2.283 150 V HA -0.206 3.914 4.120 0.000 0.000 0.243 150 V C 2.406 178.265 176.094 -0.391 0.000 1.039 150 V CA 1.788 63.809 62.300 -0.465 0.000 1.016 150 V CB -0.663 30.731 31.823 -0.715 0.000 0.650 150 V HN 0.559 nan 8.190 nan 0.000 0.449 151 I N 0.230 120.575 120.570 -0.375 0.000 2.194 151 I HA -0.300 3.870 4.170 0.000 0.000 0.246 151 I C 2.731 178.712 176.117 -0.228 0.000 1.093 151 I CA 1.919 63.041 61.300 -0.296 0.000 1.355 151 I CB -0.470 37.394 38.000 -0.228 0.000 1.046 151 I HN 0.336 nan 8.210 nan 0.000 0.413 152 S N 0.384 115.965 115.700 -0.198 0.000 2.370 152 S HA -0.215 4.255 4.470 0.000 0.000 0.226 152 S C 2.164 176.678 174.600 -0.144 0.000 1.033 152 S CA 1.574 59.686 58.200 -0.147 0.000 1.011 152 S CB -0.192 62.931 63.200 -0.128 0.000 0.852 152 S HN 0.501 nan 8.310 nan 0.000 0.457 153 A N 1.031 123.750 122.820 -0.168 0.000 1.929 153 A HA 0.115 4.435 4.320 0.000 0.000 0.216 153 A C 2.111 179.596 177.584 -0.165 0.000 1.176 153 A CA 1.207 53.157 52.037 -0.146 0.000 0.628 153 A CB -0.614 18.304 19.000 -0.138 0.000 0.816 153 A HN 0.619 nan 8.150 nan 0.000 0.444 154 I N -1.018 119.410 120.570 -0.238 0.000 2.202 154 I HA -0.199 3.971 4.170 0.000 0.000 0.242 154 I C 2.559 178.552 176.117 -0.208 0.000 1.091 154 I CA 0.856 61.975 61.300 -0.301 0.000 1.368 154 I CB -0.334 37.348 38.000 -0.530 0.000 1.058 154 I HN 0.175 nan 8.210 nan 0.000 0.410 155 R N 1.095 121.491 120.500 -0.173 0.000 2.159 155 R HA -0.082 4.258 4.340 0.000 0.000 0.237 155 R C 2.181 178.434 176.300 -0.079 0.000 1.131 155 R CA 1.346 57.381 56.100 -0.109 0.000 0.982 155 R CB -0.861 29.382 30.300 -0.096 0.000 0.868 155 R HN 0.377 nan 8.270 nan 0.000 0.453 156 A N 0.115 122.885 122.820 -0.085 0.000 2.172 156 A HA -0.020 4.300 4.320 0.000 0.000 0.216 156 A C 1.902 179.454 177.584 -0.052 0.000 1.154 156 A CA 0.935 52.935 52.037 -0.063 0.000 0.701 156 A CB -0.134 18.827 19.000 -0.064 0.000 0.789 156 A HN 0.238 nan 8.150 nan 0.000 0.465 157 I N -2.419 118.116 120.570 -0.059 0.000 3.739 157 I HA 0.133 4.303 4.170 0.000 0.000 0.272 157 I C -0.054 176.050 176.117 -0.021 0.000 1.167 157 I CA 0.001 61.277 61.300 -0.040 0.000 1.386 157 I CB 0.323 38.294 38.000 -0.047 0.000 1.490 157 I HN 0.082 nan 8.210 nan 0.000 0.452 158 D N 3.203 123.587 120.400 -0.027 0.000 2.472 158 D HA 0.201 4.841 4.640 0.000 0.000 0.234 158 D C -1.822 174.480 176.300 0.004 0.000 1.088 158 D CA -2.396 51.617 54.000 0.021 0.000 0.882 158 D CB 1.448 42.303 40.800 0.091 0.000 1.037 158 D HN 0.025 nan 8.370 nan 0.000 0.520 159 P HA 0.020 nan 4.420 nan 0.000 0.245 159 P C 0.109 177.420 177.300 0.019 0.000 1.212 159 P CA 0.587 63.688 63.100 0.001 0.000 0.774 159 P CB 0.598 32.298 31.700 -0.001 0.000 0.999 160 D N -2.124 118.305 120.400 0.048 0.000 2.403 160 D HA 0.009 4.649 4.640 0.000 0.000 0.280 160 D C 0.179 176.533 176.300 0.090 0.000 1.091 160 D CA -0.137 53.898 54.000 0.058 0.000 0.884 160 D CB -1.143 39.689 40.800 0.053 0.000 1.427 160 D HN -0.051 nan 8.370 nan 0.000 0.504 161 N N 1.484 120.269 118.700 0.141 0.000 2.412 161 N HA 0.116 4.856 4.740 0.000 0.000 0.254 161 N C -0.071 175.545 175.510 0.177 0.000 1.232 161 N CA -0.301 52.850 53.050 0.168 0.000 0.880 161 N CB 0.631 39.252 38.487 0.223 0.000 1.076 161 N HN 0.147 nan 8.380 nan 0.000 0.458 162 L N 2.893 124.178 121.223 0.103 0.000 2.573 162 L HA 0.092 4.432 4.340 0.000 0.000 0.290 162 L C -0.525 176.405 176.870 0.101 0.000 1.247 162 L CA 1.027 55.910 54.840 0.072 0.000 0.876 162 L CB 0.050 42.132 42.059 0.039 0.000 1.123 162 L HN 0.506 nan 8.230 nan 0.000 0.505 163 I N 6.222 126.814 120.570 0.035 0.000 2.500 163 I HA 0.328 4.498 4.170 0.000 0.000 0.286 163 I C -0.698 175.352 176.117 -0.111 0.000 1.063 163 I CA -0.368 60.930 61.300 -0.003 0.000 1.062 163 I CB 1.437 39.397 38.000 -0.068 0.000 1.223 163 I HN 0.450 nan 8.210 nan 0.000 0.435 164 I N 6.630 127.119 120.570 -0.136 0.000 2.353 164 I HA 0.378 4.548 4.170 0.000 0.000 0.293 164 I C -0.329 175.706 176.117 -0.136 0.000 0.992 164 I CA -0.847 60.351 61.300 -0.170 0.000 1.268 164 I CB 1.581 39.444 38.000 -0.229 0.000 1.387 164 I HN 0.166 nan 8.210 nan 0.000 0.478 165 V N 5.075 124.883 119.914 -0.176 0.000 2.459 165 V HA 0.486 4.606 4.120 0.000 0.000 0.295 165 V C 0.763 176.875 176.094 0.031 0.000 1.029 165 V CA -0.696 61.572 62.300 -0.053 0.000 0.874 165 V CB 1.465 33.259 31.823 -0.048 0.000 0.985 165 V HN 0.904 nan 8.190 nan 0.000 0.438 166 G N 2.891 111.720 108.800 0.048 0.000 2.527 166 G HA2 0.501 4.461 3.960 0.000 0.000 0.248 166 G HA3 0.501 4.461 3.960 0.000 0.000 0.248 166 G C 0.175 175.089 174.900 0.025 0.000 1.231 166 G CA 0.200 45.265 45.100 -0.059 0.000 0.838 166 G HN 0.842 nan 8.290 nan 0.000 0.570 167 T N 0.021 114.557 114.554 -0.030 0.000 2.949 167 T HA 0.667 5.017 4.350 0.000 0.000 0.287 167 T C -2.833 171.853 174.700 -0.024 0.000 1.034 167 T CA -1.950 60.163 62.100 0.021 0.000 1.018 167 T CB 2.242 71.066 68.868 -0.072 0.000 1.135 167 T HN 0.230 nan 8.240 nan 0.000 0.532 168 P HA 0.225 nan 4.420 nan 0.000 0.268 168 P C -0.186 177.098 177.300 -0.026 0.000 1.208 168 P CA 0.305 63.400 63.100 -0.008 0.000 0.777 168 P CB 0.167 31.900 31.700 0.055 0.000 0.875 169 S N 0.595 116.251 115.700 -0.073 0.000 3.667 169 S HA -0.148 4.322 4.470 0.000 0.000 0.405 169 S C -0.515 174.184 174.600 0.165 0.000 0.913 169 S CA 0.710 58.909 58.200 -0.001 0.000 1.288 169 S CB -2.289 60.974 63.200 0.106 0.000 0.905 169 S HN 0.612 nan 8.310 nan 0.000 0.550 170 W N -0.779 120.538 121.300 0.029 0.000 5.770 170 W HA -0.261 4.399 4.660 0.000 0.000 0.389 170 W C 0.692 177.226 176.519 0.025 0.000 1.469 170 W CA 0.322 57.707 57.345 0.066 0.000 0.975 170 W CB -2.758 26.765 29.460 0.104 0.000 2.622 170 W HN 0.938 nan 8.180 nan 0.000 1.500 171 S N -1.324 114.410 115.700 0.057 0.000 3.711 171 S HA -0.304 4.166 4.470 0.000 0.000 0.374 171 S C 1.191 175.811 174.600 0.034 0.000 0.969 171 S CA 1.412 59.586 58.200 -0.043 0.000 1.198 171 S CB -1.053 61.968 63.200 -0.299 0.000 0.903 171 S HN 0.755 nan 8.310 nan 0.000 0.493 172 Q N 0.035 119.867 119.800 0.053 0.000 2.477 172 Q HA 0.178 4.518 4.340 0.000 0.000 0.252 172 Q C 0.468 176.474 176.000 0.010 0.000 0.869 172 Q CA -0.033 55.793 55.803 0.038 0.000 0.969 172 Q CB 0.188 28.941 28.738 0.025 0.000 1.144 172 Q HN 0.670 nan 8.270 nan 0.000 0.577 173 N N 2.091 120.787 118.700 -0.006 0.000 3.254 173 N HA -0.003 4.737 4.740 0.000 0.000 0.308 173 N C 1.135 176.579 175.510 -0.110 0.000 1.281 173 N CA -0.259 52.767 53.050 -0.040 0.000 1.212 173 N CB 0.643 39.115 38.487 -0.025 0.000 1.478 173 N HN 0.085 nan 8.380 nan 0.000 0.548 174 V N -1.533 118.323 119.914 -0.096 0.000 2.626 174 V HA -0.229 3.891 4.120 0.000 0.000 0.252 174 V C 2.038 177.985 176.094 -0.244 0.000 1.067 174 V CA 1.468 63.670 62.300 -0.163 0.000 1.081 174 V CB -0.373 31.414 31.823 -0.059 0.000 0.686 174 V HN 0.466 nan 8.190 nan 0.000 0.468 175 D N 1.328 121.631 120.400 -0.162 0.000 2.097 175 D HA -0.282 4.359 4.640 0.000 0.000 0.195 175 D C 1.851 178.023 176.300 -0.214 0.000 0.989 175 D CA 1.967 55.872 54.000 -0.158 0.000 0.827 175 D CB -0.532 40.215 40.800 -0.088 0.000 0.966 175 D HN 0.639 nan 8.370 nan 0.000 0.456 176 E N 0.672 120.749 120.200 -0.206 0.000 2.265 176 E HA -0.044 4.306 4.350 0.000 0.000 0.196 176 E C 2.135 178.451 176.600 -0.472 0.000 0.996 176 E CA 0.864 57.140 56.400 -0.206 0.000 0.832 176 E CB -0.069 29.578 29.700 -0.088 0.000 0.756 176 E HN 0.446 nan 8.360 nan 0.000 0.491 177 A N 1.501 123.859 122.820 -0.770 0.000 1.898 177 A HA -0.121 4.199 4.320 0.000 0.000 0.214 177 A C 2.337 179.376 177.584 -0.908 0.000 1.183 177 A CA 1.308 52.463 52.037 -1.471 0.000 0.622 177 A CB -0.360 17.763 19.000 -1.463 0.000 0.824 177 A HN 0.293 nan 8.150 nan 0.000 0.444 178 S N 0.030 115.361 115.700 -0.615 0.000 2.447 178 S HA -0.126 4.344 4.470 0.000 0.000 0.233 178 S C 1.689 176.143 174.600 -0.243 0.000 1.006 178 S CA 1.085 59.032 58.200 -0.421 0.000 0.957 178 S CB -0.403 62.621 63.200 -0.293 0.000 0.773 178 S HN 0.586 nan 8.310 nan 0.000 0.507 179 R N 0.866 121.244 120.500 -0.204 0.000 2.313 179 R HA 0.208 4.548 4.340 0.000 0.000 0.199 179 R C -0.143 176.155 176.300 -0.004 0.000 0.958 179 R CA 0.787 56.837 56.100 -0.084 0.000 1.047 179 R CB 0.030 30.295 30.300 -0.058 0.000 0.955 179 R HN 0.334 nan 8.270 nan 0.000 0.481 180 D N -0.356 120.060 120.400 0.026 0.000 3.285 180 D HA 0.158 4.798 4.640 0.000 0.000 0.273 180 D C -2.763 173.720 176.300 0.304 0.000 1.295 180 D CA -2.008 52.111 54.000 0.198 0.000 0.762 180 D CB 0.674 41.680 40.800 0.345 0.000 1.379 180 D HN -0.185 nan 8.370 nan 0.000 0.612 181 P HA 0.129 nan 4.420 nan 0.000 0.268 181 P C 0.220 177.704 177.300 0.307 0.000 1.208 181 P CA -0.001 63.204 63.100 0.175 0.000 0.777 181 P CB 0.821 32.557 31.700 0.061 0.000 0.875 182 I N 2.070 122.901 120.570 0.435 0.000 2.474 182 I HA 0.087 4.258 4.170 0.000 0.000 0.287 182 I C 0.967 177.190 176.117 0.176 0.000 1.048 182 I CA -0.107 61.362 61.300 0.282 0.000 1.383 182 I CB 0.461 38.618 38.000 0.263 0.000 1.412 182 I HN 0.308 nan 8.210 nan 0.000 0.531 183 N N 5.530 124.290 118.700 0.099 0.000 2.807 183 N HA 0.471 5.211 4.740 0.000 0.000 0.259 183 N C -0.844 174.688 175.510 0.036 0.000 1.149 183 N CA -0.074 53.015 53.050 0.064 0.000 1.042 183 N CB 0.298 38.810 38.487 0.042 0.000 1.367 183 N HN 0.724 nan 8.380 nan 0.000 0.516 184 A N 1.853 124.698 122.820 0.041 0.000 2.569 184 A HA 0.362 4.682 4.320 0.000 0.000 0.290 184 A C 0.673 178.268 177.584 0.019 0.000 1.136 184 A CA -0.796 51.247 52.037 0.011 0.000 0.710 184 A CB 1.060 20.051 19.000 -0.015 0.000 1.303 184 A HN 0.460 nan 8.150 nan 0.000 0.413 185 K N 0.053 120.456 120.400 0.005 0.000 1.964 185 K HA -0.068 4.252 4.320 0.000 0.000 0.218 185 K C -0.208 176.406 176.600 0.022 0.000 1.043 185 K CA 1.662 57.956 56.287 0.011 0.000 0.966 185 K CB -0.151 32.351 32.500 0.004 0.000 0.739 185 K HN 0.648 nan 8.250 nan 0.000 0.443 186 N N 1.511 120.223 118.700 0.020 0.000 3.044 186 N HA 0.177 4.917 4.740 0.000 0.000 0.254 186 N C -1.155 174.367 175.510 0.020 0.000 1.253 186 N CA -0.084 52.987 53.050 0.036 0.000 0.944 186 N CB 0.765 39.281 38.487 0.048 0.000 1.217 186 N HN 0.156 nan 8.380 nan 0.000 0.498 187 I N 0.900 121.478 120.570 0.013 0.000 2.441 187 I HA 0.585 4.755 4.170 0.000 0.000 0.295 187 I C 0.432 176.515 176.117 -0.057 0.000 0.994 187 I CA -1.061 60.195 61.300 -0.074 0.000 1.144 187 I CB 1.271 39.203 38.000 -0.114 0.000 1.314 187 I HN 0.123 nan 8.210 nan 0.000 0.445 188 A N 5.891 128.621 122.820 -0.150 0.000 2.430 188 A HA 0.858 5.178 4.320 0.000 0.000 0.300 188 A C -1.734 175.698 177.584 -0.253 0.000 1.124 188 A CA -0.429 51.610 52.037 0.004 0.000 0.766 188 A CB 1.388 20.483 19.000 0.159 0.000 1.328 188 A HN 0.520 nan 8.150 nan 0.000 0.424 189 Y N -0.218 120.129 120.300 0.079 0.000 2.446 189 Y HA 0.512 5.062 4.550 0.000 0.000 0.345 189 Y C 0.632 176.564 175.900 0.053 0.000 0.984 189 Y CA -0.561 57.554 58.100 0.027 0.000 1.058 189 Y CB 2.011 40.431 38.460 -0.066 0.000 1.220 189 Y HN 0.589 nan 8.280 nan 0.000 0.455 190 T N 4.051 118.671 114.554 0.110 0.000 2.869 190 T HA 0.418 4.768 4.350 0.000 0.000 0.295 190 T C -0.950 173.769 174.700 0.032 0.000 0.987 190 T CA -0.348 61.775 62.100 0.039 0.000 1.109 190 T CB 0.609 69.381 68.868 -0.159 0.000 0.932 190 T HN 0.375 nan 8.240 nan 0.000 0.518 191 L N 3.621 124.919 121.223 0.124 0.000 2.376 191 L HA 0.438 4.779 4.340 0.000 0.000 0.275 191 L C -1.105 175.943 176.870 0.297 0.000 0.987 191 L CA -0.461 54.488 54.840 0.183 0.000 0.828 191 L CB 1.135 43.355 42.059 0.269 0.000 1.249 191 L HN 0.755 nan 8.230 nan 0.000 0.409 192 H N 5.683 124.830 119.070 0.129 0.000 2.589 192 H HA 0.598 5.154 4.556 0.000 0.000 0.335 192 H C -1.273 174.111 175.328 0.093 0.000 1.019 192 H CA -0.663 55.420 56.048 0.059 0.000 1.213 192 H CB 1.440 31.258 29.762 0.093 0.000 1.472 192 H HN 0.614 nan 8.280 nan 0.000 0.508 193 F N 1.176 121.117 119.950 -0.016 0.000 2.603 193 F HA 0.568 5.095 4.527 0.000 0.000 0.317 193 F C -1.988 173.710 175.800 -0.170 0.000 1.066 193 F CA -1.226 56.742 58.000 -0.054 0.000 0.941 193 F CB 1.303 39.798 39.000 -0.841 0.000 1.291 193 F HN 0.284 nan 8.300 nan 0.000 0.472 194 Y N 1.402 121.850 120.300 0.248 0.000 2.333 194 Y HA 0.554 5.104 4.550 0.000 0.000 0.324 194 Y C 0.864 176.820 175.900 0.094 0.000 1.033 194 Y CA -0.666 57.438 58.100 0.006 0.000 1.224 194 Y CB 2.010 40.371 38.460 -0.165 0.000 1.120 194 Y HN 0.998 nan 8.280 nan 0.000 0.457 195 A N 2.339 125.356 122.820 0.329 0.000 2.104 195 A HA -0.217 4.103 4.320 0.000 0.000 0.223 195 A C 2.119 179.883 177.584 0.300 0.000 1.164 195 A CA 2.265 54.546 52.037 0.407 0.000 0.659 195 A CB -0.708 18.559 19.000 0.445 0.000 0.808 195 A HN 0.990 nan 8.150 nan 0.000 0.465 196 G N -3.136 105.784 108.800 0.200 0.000 3.088 196 G HA2 0.274 4.234 3.960 0.000 0.000 0.217 196 G HA3 0.274 4.234 3.960 0.000 0.000 0.217 196 G C 1.005 175.938 174.900 0.055 0.000 1.159 196 G CA 1.176 46.350 45.100 0.124 0.000 0.760 196 G HN 0.440 nan 8.290 nan 0.000 0.550 197 T N -1.065 113.484 114.554 -0.009 0.000 3.010 197 T HA 0.197 4.547 4.350 0.000 0.000 0.252 197 T C 0.166 174.871 174.700 0.008 0.000 0.963 197 T CA -0.063 61.964 62.100 -0.121 0.000 0.952 197 T CB 0.322 68.943 68.868 -0.411 0.000 1.182 197 T HN 0.388 nan 8.240 nan 0.000 0.495 198 H N 0.100 119.348 119.070 0.297 0.000 2.469 198 H HA 0.678 5.234 4.556 0.000 0.000 0.342 198 H C 0.495 176.142 175.328 0.531 0.000 1.115 198 H CA -0.850 55.423 56.048 0.376 0.000 1.204 198 H CB 1.893 31.900 29.762 0.409 0.000 1.492 198 H HN 0.337 nan 8.280 nan 0.000 0.499 199 G N 1.167 110.228 108.800 0.436 0.000 3.253 199 G HA2 0.036 3.996 3.960 0.000 0.000 0.175 199 G HA3 0.036 3.996 3.960 0.000 0.000 0.175 199 G C 0.543 175.311 174.900 -0.219 0.000 1.098 199 G CA -0.353 44.805 45.100 0.097 0.000 0.790 199 G HN 0.534 nan 8.290 nan 0.000 0.648 200 E N 0.269 120.306 120.200 -0.273 0.000 2.065 200 E HA -0.201 4.149 4.350 0.000 0.000 0.201 200 E C 2.544 179.009 176.600 -0.225 0.000 1.016 200 E CA 2.258 58.470 56.400 -0.314 0.000 0.818 200 E CB -0.552 29.029 29.700 -0.197 0.000 0.749 200 E HN 0.287 nan 8.360 nan 0.000 0.453 201 S N -0.896 114.745 115.700 -0.098 0.000 2.400 201 S HA -0.195 4.275 4.470 0.000 0.000 0.234 201 S C 1.877 176.455 174.600 -0.037 0.000 1.049 201 S CA 1.486 59.660 58.200 -0.045 0.000 1.039 201 S CB -0.381 62.826 63.200 0.012 0.000 0.856 201 S HN 0.406 nan 8.310 nan 0.000 0.465 202 L N 0.310 121.536 121.223 0.005 0.000 2.131 202 L HA 0.049 4.389 4.340 0.000 0.000 0.206 202 L C 2.696 179.538 176.870 -0.046 0.000 1.087 202 L CA 1.004 55.891 54.840 0.078 0.000 0.767 202 L CB -0.275 41.986 42.059 0.336 0.000 0.917 202 L HN 0.298 nan 8.230 nan 0.000 0.441 203 R N -0.317 119.972 120.500 -0.351 0.000 2.120 203 R HA -0.150 4.190 4.340 0.000 0.000 0.234 203 R C 1.887 177.995 176.300 -0.320 0.000 1.123 203 R CA 1.303 56.998 56.100 -0.675 0.000 0.975 203 R CB -0.248 29.352 30.300 -1.167 0.000 0.866 203 R HN 0.442 nan 8.270 nan 0.000 0.446 204 N N 0.886 119.467 118.700 -0.197 0.000 2.142 204 N HA -0.123 4.617 4.740 0.000 0.000 0.186 204 N C 1.399 176.883 175.510 -0.044 0.000 1.023 204 N CA 1.221 54.215 53.050 -0.094 0.000 0.852 204 N CB -0.052 38.388 38.487 -0.079 0.000 0.998 204 N HN 0.238 nan 8.380 nan 0.000 0.424 205 K N 0.748 121.125 120.400 -0.038 0.000 2.097 205 K HA 0.016 4.336 4.320 0.000 0.000 0.206 205 K C 1.995 178.596 176.600 0.002 0.000 1.049 205 K CA 1.122 57.399 56.287 -0.017 0.000 0.933 205 K CB -0.069 32.426 32.500 -0.009 0.000 0.717 205 K HN 0.118 nan 8.250 nan 0.000 0.442 206 A N 1.873 124.710 122.820 0.030 0.000 1.872 206 A HA -0.136 4.184 4.320 0.000 0.000 0.214 206 A C 2.131 179.801 177.584 0.142 0.000 1.187 206 A CA 1.074 53.178 52.037 0.112 0.000 0.614 206 A CB -0.358 18.759 19.000 0.195 0.000 0.826 206 A HN 0.179 nan 8.150 nan 0.000 0.442 207 R N -1.005 119.587 120.500 0.152 0.000 2.083 207 R HA -0.205 4.135 4.340 0.000 0.000 0.237 207 R C 2.511 178.842 176.300 0.051 0.000 1.137 207 R CA 1.739 57.920 56.100 0.136 0.000 0.951 207 R CB -0.343 30.024 30.300 0.112 0.000 0.851 207 R HN 0.615 nan 8.270 nan 0.000 0.434 208 Q N 0.797 120.609 119.800 0.020 0.000 2.077 208 Q HA -0.164 4.176 4.340 0.000 0.000 0.206 208 Q C 1.930 177.914 176.000 -0.027 0.000 0.989 208 Q CA 2.297 58.093 55.803 -0.010 0.000 0.853 208 Q CB -0.354 28.370 28.738 -0.024 0.000 0.907 208 Q HN 0.372 nan 8.270 nan 0.000 0.418 209 A N -0.374 122.427 122.820 -0.032 0.000 1.972 209 A HA -0.110 4.210 4.320 0.000 0.000 0.219 209 A C 1.888 179.442 177.584 -0.051 0.000 1.169 209 A CA 1.279 53.272 52.037 -0.074 0.000 0.635 209 A CB -0.553 18.392 19.000 -0.091 0.000 0.810 209 A HN 0.426 nan 8.150 nan 0.000 0.446 210 L N 0.500 121.722 121.223 -0.001 0.000 2.093 210 L HA -0.104 4.237 4.340 0.000 0.000 0.208 210 L C 2.121 178.986 176.870 -0.008 0.000 1.085 210 L CA 1.473 56.317 54.840 0.006 0.000 0.755 210 L CB -1.404 40.671 42.059 0.025 0.000 0.904 210 L HN 0.463 nan 8.230 nan 0.000 0.435 211 N N -0.082 118.612 118.700 -0.010 0.000 2.309 211 N HA -0.141 4.599 4.740 0.000 0.000 0.182 211 N C 0.916 176.412 175.510 -0.023 0.000 1.018 211 N CA 0.622 53.663 53.050 -0.014 0.000 0.876 211 N CB 0.115 38.594 38.487 -0.013 0.000 0.972 211 N HN 0.359 nan 8.380 nan 0.000 0.434 212 N N 0.218 118.895 118.700 -0.039 0.000 2.449 212 N HA 0.030 4.770 4.740 0.000 0.000 0.191 212 N C 0.797 176.279 175.510 -0.048 0.000 1.161 212 N CA 0.532 53.552 53.050 -0.051 0.000 0.863 212 N CB 0.189 38.628 38.487 -0.080 0.000 0.980 212 N HN 0.301 nan 8.380 nan 0.000 0.458 213 G N 0.289 109.070 108.800 -0.031 0.000 2.132 213 G HA2 -0.256 3.704 3.960 0.000 0.000 0.228 213 G HA3 -0.256 3.704 3.960 0.000 0.000 0.228 213 G C -0.209 174.688 174.900 -0.005 0.000 1.000 213 G CA -0.294 44.800 45.100 -0.010 0.000 0.693 213 G HN 0.237 nan 8.290 nan 0.000 0.515 214 I N 1.373 121.921 120.570 -0.037 0.000 2.412 214 I HA 0.737 4.907 4.170 0.000 0.000 0.296 214 I C 0.642 176.797 176.117 0.064 0.000 0.987 214 I CA -0.782 60.498 61.300 -0.033 0.000 1.180 214 I CB 1.663 39.497 38.000 -0.276 0.000 1.340 214 I HN 0.468 nan 8.210 nan 0.000 0.455 215 A N 7.599 130.524 122.820 0.175 0.000 2.328 215 A HA 0.688 5.008 4.320 0.000 0.000 0.284 215 A C -0.617 177.113 177.584 0.242 0.000 1.160 215 A CA -0.432 51.714 52.037 0.182 0.000 0.818 215 A CB 0.096 19.210 19.000 0.191 0.000 1.087 215 A HN 0.672 nan 8.150 nan 0.000 0.504 216 L N 1.557 122.894 121.223 0.190 0.000 2.334 216 L HA 0.635 4.975 4.340 0.000 0.000 0.275 216 L C -0.904 176.122 176.870 0.259 0.000 1.036 216 L CA -0.490 54.489 54.840 0.230 0.000 0.807 216 L CB 1.545 43.723 42.059 0.199 0.000 1.231 216 L HN 0.719 nan 8.230 nan 0.000 0.438 217 F N 1.612 121.645 119.950 0.138 0.000 2.617 217 F HA 0.368 4.895 4.527 0.000 0.000 0.325 217 F C -0.447 175.447 175.800 0.157 0.000 1.179 217 F CA -0.762 57.314 58.000 0.127 0.000 0.965 217 F CB 1.558 40.613 39.000 0.091 0.000 1.232 217 F HN -0.025 nan 8.300 nan 0.000 0.461 218 V N 5.667 125.847 119.914 0.444 0.000 2.229 218 V HA 0.050 4.170 4.120 0.000 0.000 0.245 218 V C 1.250 177.655 176.094 0.518 0.000 1.243 218 V CA 0.804 63.363 62.300 0.430 0.000 1.176 218 V CB -0.180 31.823 31.823 0.300 0.000 1.323 218 V HN 0.903 nan 8.190 nan 0.000 0.499 219 T N 0.240 115.123 114.554 0.548 0.000 3.113 219 T HA 0.007 4.357 4.350 0.000 0.000 0.263 219 T C 0.472 175.301 174.700 0.215 0.000 1.143 219 T CA 0.622 62.964 62.100 0.404 0.000 1.090 219 T CB 0.152 69.187 68.868 0.278 0.000 0.922 219 T HN 0.696 nan 8.240 nan 0.000 0.521 220 E N 0.191 120.392 120.200 0.003 0.000 2.397 220 E HA 0.423 4.773 4.350 0.000 0.000 0.293 220 E C -1.857 174.438 176.600 -0.508 0.000 0.930 220 E CA -1.131 55.039 56.400 -0.383 0.000 0.793 220 E CB 1.340 30.540 29.700 -0.833 0.000 1.259 220 E HN 0.490 nan 8.360 nan 0.000 0.406 221 W N 2.961 123.831 121.300 -0.716 0.000 3.213 221 W HA 0.779 5.439 4.660 0.000 0.000 0.318 221 W C -1.454 174.491 176.519 -0.956 0.000 1.248 221 W CA -0.854 55.758 57.345 -1.221 0.000 1.187 221 W CB 1.023 29.526 29.460 -1.595 0.000 1.403 221 W HN 0.668 nan 8.180 nan 0.000 0.556 222 G N 0.221 108.355 108.800 -1.110 0.000 2.563 222 G HA2 0.465 4.425 3.960 0.000 0.000 0.302 222 G HA3 0.465 4.425 3.960 0.000 0.000 0.302 222 G C 0.258 175.126 174.900 -0.052 0.000 1.301 222 G CA -0.259 44.475 45.100 -0.611 0.000 0.965 222 G HN 0.665 nan 8.290 nan 0.000 0.480 223 T N -1.757 112.824 114.554 0.045 0.000 3.148 223 T HA 0.199 4.549 4.350 0.000 0.000 0.253 223 T C 0.896 175.718 174.700 0.203 0.000 1.134 223 T CA 0.626 62.872 62.100 0.244 0.000 1.051 223 T CB 0.077 69.066 68.868 0.200 0.000 0.959 223 T HN 0.547 nan 8.240 nan 0.000 0.525 224 V N 0.902 120.936 119.914 0.200 0.000 3.229 224 V HA 0.488 4.608 4.120 0.000 0.000 0.310 224 V C -0.763 175.453 176.094 0.203 0.000 1.206 224 V CA -1.362 61.044 62.300 0.176 0.000 1.051 224 V CB 1.756 33.656 31.823 0.128 0.000 1.183 224 V HN 0.253 nan 8.190 nan 0.000 0.466 225 N N 1.346 120.097 118.700 0.085 0.000 2.307 225 N HA 0.122 4.862 4.740 0.000 0.000 0.230 225 N C 0.935 176.329 175.510 -0.192 0.000 1.297 225 N CA 0.642 53.679 53.050 -0.023 0.000 0.884 225 N CB 0.470 38.926 38.487 -0.052 0.000 1.115 225 N HN 0.837 nan 8.380 nan 0.000 0.436 226 A N 0.741 123.337 122.820 -0.374 0.000 1.978 226 A HA -0.193 4.127 4.320 0.000 0.000 0.220 226 A C 1.368 178.516 177.584 -0.728 0.000 1.170 226 A CA 1.772 53.343 52.037 -0.777 0.000 0.636 226 A CB -0.505 18.181 19.000 -0.523 0.000 0.810 226 A HN 0.813 nan 8.150 nan 0.000 0.448 227 D N -1.405 118.759 120.400 -0.394 0.000 2.378 227 D HA 0.155 4.795 4.640 0.000 0.000 0.227 227 D C 1.211 177.410 176.300 -0.168 0.000 1.012 227 D CA 1.126 54.967 54.000 -0.265 0.000 0.905 227 D CB -0.713 39.993 40.800 -0.158 0.000 0.895 227 D HN 0.820 nan 8.370 nan 0.000 0.532 228 G N 0.139 108.812 108.800 -0.212 0.000 2.205 228 G HA2 -0.310 3.650 3.960 0.000 0.000 0.261 228 G HA3 -0.310 3.650 3.960 0.000 0.000 0.261 228 G C 0.137 175.081 174.900 0.074 0.000 0.980 228 G CA 0.261 45.375 45.100 0.023 0.000 0.632 228 G HN 0.658 nan 8.290 nan 0.000 0.533 229 N N 0.001 118.711 118.700 0.016 0.000 2.240 229 N HA 0.714 5.454 4.740 0.000 0.000 0.302 229 N C 0.271 175.792 175.510 0.019 0.000 1.106 229 N CA 1.383 54.450 53.050 0.029 0.000 0.778 229 N CB 1.771 40.271 38.487 0.022 0.000 1.431 229 N HN 1.442 nan 8.380 nan 0.000 0.479 230 G N -0.464 108.354 108.800 0.031 0.000 2.346 230 G HA2 0.334 4.294 3.960 0.000 0.000 0.294 230 G HA3 0.334 4.294 3.960 0.000 0.000 0.294 230 G C -0.753 174.174 174.900 0.046 0.000 1.294 230 G CA -0.406 44.713 45.100 0.032 0.000 0.962 230 G HN 0.688 nan 8.290 nan 0.000 0.508 231 G N -1.269 107.560 108.800 0.049 0.000 2.420 231 G HA2 0.610 4.570 3.960 0.000 0.000 0.284 231 G HA3 0.610 4.570 3.960 0.000 0.000 0.284 231 G C 0.181 175.125 174.900 0.073 0.000 1.177 231 G CA -0.006 45.128 45.100 0.057 0.000 0.841 231 G HN 1.292 nan 8.290 nan 0.000 0.527 232 V N 1.762 121.721 119.914 0.076 0.000 2.450 232 V HA -0.030 4.090 4.120 0.000 0.000 0.281 232 V C 0.933 177.092 176.094 0.109 0.000 1.019 232 V CA -0.009 62.349 62.300 0.098 0.000 1.062 232 V CB 0.474 32.350 31.823 0.088 0.000 0.979 232 V HN 0.801 nan 8.190 nan 0.000 0.477 233 N N 5.011 123.793 118.700 0.136 0.000 2.739 233 N HA 0.066 4.806 4.740 0.000 0.000 0.266 233 N C 1.354 176.956 175.510 0.154 0.000 1.168 233 N CA -0.385 52.748 53.050 0.138 0.000 1.055 233 N CB 0.322 38.905 38.487 0.161 0.000 1.393 233 N HN 0.620 nan 8.380 nan 0.000 0.514 234 Q N 0.316 120.190 119.800 0.123 0.000 2.029 234 Q HA -0.242 4.098 4.340 0.000 0.000 0.209 234 Q C 2.054 178.125 176.000 0.119 0.000 0.999 234 Q CA 2.482 58.357 55.803 0.119 0.000 0.857 234 Q CB -0.944 27.846 28.738 0.087 0.000 0.926 234 Q HN 0.792 nan 8.270 nan 0.000 0.415 235 T N -1.239 113.370 114.554 0.093 0.000 2.684 235 T HA -0.192 4.158 4.350 0.000 0.000 0.267 235 T C 1.783 176.533 174.700 0.083 0.000 1.036 235 T CA 1.615 63.757 62.100 0.070 0.000 1.148 235 T CB -0.231 68.663 68.868 0.044 0.000 0.863 235 T HN 0.086 nan 8.240 nan 0.000 0.436 236 E N 0.944 121.219 120.200 0.124 0.000 2.150 236 E HA -0.026 4.324 4.350 0.000 0.000 0.193 236 E C 2.376 179.168 176.600 0.319 0.000 0.985 236 E CA 1.251 57.754 56.400 0.171 0.000 0.814 236 E CB -0.830 29.018 29.700 0.248 0.000 0.752 236 E HN 0.635 nan 8.360 nan 0.000 0.466 237 T N 0.739 115.479 114.554 0.311 0.000 2.737 237 T HA -0.116 4.234 4.350 0.000 0.000 0.265 237 T C 1.198 176.046 174.700 0.247 0.000 1.038 237 T CA 1.323 63.636 62.100 0.355 0.000 1.144 237 T CB -0.283 68.781 68.868 0.327 0.000 0.866 237 T HN 0.175 nan 8.240 nan 0.000 0.434 238 D N 1.216 121.714 120.400 0.162 0.000 2.144 238 D HA -0.031 4.609 4.640 0.000 0.000 0.199 238 D C 2.362 178.701 176.300 0.065 0.000 0.984 238 D CA 1.153 55.215 54.000 0.104 0.000 0.834 238 D CB -0.262 40.580 40.800 0.070 0.000 0.955 238 D HN 0.385 nan 8.370 nan 0.000 0.465 239 A N 0.362 123.196 122.820 0.023 0.000 1.877 239 A HA -0.174 4.146 4.320 0.000 0.000 0.216 239 A C 2.155 179.674 177.584 -0.109 0.000 1.186 239 A CA 1.207 53.187 52.037 -0.095 0.000 0.620 239 A CB -1.274 17.593 19.000 -0.222 0.000 0.822 239 A HN 0.294 nan 8.150 nan 0.000 0.443 240 W N -0.392 120.834 121.300 -0.123 0.000 2.363 240 W HA -0.092 4.568 4.660 0.000 0.000 0.296 240 W C 2.258 178.722 176.519 -0.092 0.000 1.212 240 W CA 1.150 58.343 57.345 -0.252 0.000 1.260 240 W CB -0.298 28.857 29.460 -0.509 0.000 1.131 240 W HN 0.140 nan 8.180 nan 0.000 0.530 241 V N -0.146 119.874 119.914 0.176 0.000 2.358 241 V HA -0.290 3.830 4.120 0.000 0.000 0.246 241 V C 2.079 178.246 176.094 0.122 0.000 1.047 241 V CA 2.347 64.733 62.300 0.144 0.000 1.035 241 V CB -1.308 30.596 31.823 0.136 0.000 0.658 241 V HN 0.161 nan 8.190 nan 0.000 0.452 242 T N 0.196 114.792 114.554 0.070 0.000 2.746 242 T HA -0.192 4.158 4.350 0.000 0.000 0.267 242 T C 1.671 176.382 174.700 0.019 0.000 1.039 242 T CA 1.899 64.003 62.100 0.007 0.000 1.142 242 T CB -0.425 68.436 68.868 -0.011 0.000 0.866 242 T HN 0.420 nan 8.240 nan 0.000 0.444 243 F N 1.895 121.799 119.950 -0.076 0.000 2.043 243 F HA -0.165 4.362 4.527 0.000 0.000 0.297 243 F C 2.328 178.121 175.800 -0.013 0.000 1.121 243 F CA 1.579 59.531 58.000 -0.080 0.000 1.199 243 F CB -0.442 38.471 39.000 -0.145 0.000 0.968 243 F HN 0.035 nan 8.300 nan 0.000 0.478 244 M N -0.403 119.275 119.600 0.129 0.000 2.149 244 M HA -0.224 4.256 4.480 0.000 0.000 0.261 244 M C 2.433 178.761 176.300 0.048 0.000 1.064 244 M CA 1.806 57.160 55.300 0.090 0.000 1.102 244 M CB -0.535 32.214 32.600 0.248 0.000 1.369 244 M HN 0.184 nan 8.290 nan 0.000 0.408 245 R N 0.582 121.088 120.500 0.010 0.000 2.062 245 R HA -0.153 4.187 4.340 0.000 0.000 0.231 245 R C 1.530 177.704 176.300 -0.210 0.000 1.136 245 R CA 1.898 57.877 56.100 -0.202 0.000 0.948 245 R CB -0.153 29.903 30.300 -0.407 0.000 0.845 245 R HN 0.266 nan 8.270 nan 0.000 0.430 246 D N 0.414 120.689 120.400 -0.207 0.000 2.144 246 D HA -0.127 4.513 4.640 0.000 0.000 0.199 246 D C 1.076 177.237 176.300 -0.232 0.000 0.984 246 D CA 1.055 54.931 54.000 -0.207 0.000 0.834 246 D CB -0.312 40.375 40.800 -0.188 0.000 0.955 246 D HN 0.286 nan 8.370 nan 0.000 0.465 247 N N 0.823 119.328 118.700 -0.326 0.000 2.383 247 N HA -0.031 4.709 4.740 0.000 0.000 0.192 247 N C -0.223 175.158 175.510 -0.214 0.000 1.141 247 N CA 0.016 52.861 53.050 -0.340 0.000 0.851 247 N CB 0.114 38.224 38.487 -0.629 0.000 0.976 247 N HN 0.202 nan 8.380 nan 0.000 0.465 248 N N 0.870 119.481 118.700 -0.148 0.000 2.727 248 N HA -0.184 4.556 4.740 0.000 0.000 0.249 248 N C -0.906 174.557 175.510 -0.078 0.000 1.048 248 N CA 0.495 53.495 53.050 -0.084 0.000 0.714 248 N CB -1.002 37.409 38.487 -0.127 0.000 0.959 248 N HN 0.351 nan 8.380 nan 0.000 0.544 249 I N 1.083 121.627 120.570 -0.043 0.000 2.315 249 I HA 0.117 4.287 4.170 0.000 0.000 0.291 249 I C 0.734 176.791 176.117 -0.100 0.000 1.006 249 I CA -0.297 60.961 61.300 -0.070 0.000 1.265 249 I CB 1.521 39.529 38.000 0.013 0.000 1.387 249 I HN -0.046 nan 8.210 nan 0.000 0.475 250 S N 5.515 120.994 115.700 -0.368 0.000 2.576 250 S HA 0.271 4.741 4.470 0.000 0.000 0.276 250 S C -0.246 174.104 174.600 -0.417 0.000 1.339 250 S CA -0.574 57.344 58.200 -0.470 0.000 1.039 250 S CB 0.558 63.288 63.200 -0.784 0.000 0.902 250 S HN 0.807 nan 8.310 nan 0.000 0.516 251 N N -0.638 117.924 118.700 -0.230 0.000 2.357 251 N HA 0.738 5.478 4.740 0.000 0.000 0.284 251 N C -1.608 174.016 175.510 0.190 0.000 1.236 251 N CA -1.136 51.927 53.050 0.022 0.000 0.774 251 N CB 1.700 40.116 38.487 -0.118 0.000 1.534 251 N HN 0.576 nan 8.380 nan 0.000 0.478 252 A N 0.741 123.776 122.820 0.359 0.000 2.411 252 A HA 0.369 4.689 4.320 0.000 0.000 0.285 252 A C -1.052 176.478 177.584 -0.090 0.000 1.129 252 A CA -0.836 51.302 52.037 0.169 0.000 0.736 252 A CB 0.395 19.480 19.000 0.142 0.000 1.186 252 A HN 0.785 nan 8.150 nan 0.000 0.445 253 N N 3.704 122.192 118.700 -0.354 0.000 2.468 253 N HA -0.025 4.715 4.740 0.000 0.000 0.265 253 N C -0.339 174.821 175.510 -0.584 0.000 1.199 253 N CA -0.015 52.428 53.050 -1.012 0.000 0.928 253 N CB 0.538 38.511 38.487 -0.857 0.000 1.059 253 N HN 0.791 nan 8.380 nan 0.000 0.467 254 W N 4.332 125.191 121.300 -0.734 0.000 2.368 254 W HA 0.380 5.040 4.660 0.000 0.000 0.316 254 W C -1.152 175.194 176.519 -0.288 0.000 1.375 254 W CA -0.322 56.800 57.345 -0.373 0.000 1.261 254 W CB 0.406 29.709 29.460 -0.262 0.000 1.298 254 W HN 0.521 nan 8.180 nan 0.000 0.539 255 A N 7.071 129.451 122.820 -0.733 0.000 2.612 255 A HA 0.353 4.673 4.320 0.000 0.000 0.293 255 A C -1.618 175.586 177.584 -0.633 0.000 1.075 255 A CA -0.887 50.657 52.037 -0.822 0.000 0.680 255 A CB 1.677 19.869 19.000 -1.346 0.000 1.279 255 A HN 0.546 nan 8.150 nan 0.000 0.411 256 L N 2.792 123.638 121.223 -0.628 0.000 2.404 256 L HA 0.376 4.716 4.340 0.000 0.000 0.277 256 L C -0.435 175.914 176.870 -0.869 0.000 1.184 256 L CA 0.654 55.063 54.840 -0.719 0.000 1.013 256 L CB -1.147 40.502 42.059 -0.683 0.000 1.318 256 L HN 0.874 nan 8.230 nan 0.000 0.435 257 N N 2.221 120.472 118.700 -0.747 0.000 3.157 257 N HA 0.399 5.139 4.740 0.000 0.000 0.291 257 N C -0.490 174.848 175.510 -0.287 0.000 1.515 257 N CA -0.264 52.393 53.050 -0.656 0.000 0.807 257 N CB 1.615 39.826 38.487 -0.460 0.000 1.672 257 N HN 0.439 nan 8.380 nan 0.000 0.592 258 D N -1.079 119.321 120.400 -0.001 0.000 2.620 258 D HA 0.128 4.768 4.640 0.000 0.000 0.260 258 D C -0.280 176.027 176.300 0.011 0.000 1.367 258 D CA -0.220 53.850 54.000 0.116 0.000 0.805 258 D CB -0.161 40.829 40.800 0.317 0.000 1.096 258 D HN 0.404 nan 8.370 nan 0.000 0.488 259 K N 0.604 120.924 120.400 -0.134 0.000 2.319 259 K HA 0.055 4.375 4.320 0.000 0.000 0.265 259 K C 0.147 176.706 176.600 -0.069 0.000 1.000 259 K CA -0.511 55.683 56.287 -0.154 0.000 0.943 259 K CB 0.456 32.757 32.500 -0.333 0.000 0.950 259 K HN -0.158 nan 8.250 nan 0.000 0.485 260 N N 3.426 122.107 118.700 -0.031 0.000 2.671 260 N HA -0.018 4.722 4.740 0.000 0.000 0.274 260 N C -1.648 173.869 175.510 0.011 0.000 1.188 260 N CA 0.043 53.100 53.050 0.013 0.000 1.065 260 N CB -0.233 38.268 38.487 0.023 0.000 1.415 260 N HN 0.613 nan 8.380 nan 0.000 0.511 261 E N -1.153 119.050 120.200 0.005 0.000 2.401 261 E HA 0.346 4.696 4.350 0.000 0.000 0.280 261 E C 0.485 177.088 176.600 0.005 0.000 1.039 261 E CA -1.146 55.266 56.400 0.021 0.000 0.814 261 E CB -0.065 29.663 29.700 0.047 0.000 1.275 261 E HN 0.041 nan 8.360 nan 0.000 0.448 262 G N 1.281 110.095 108.800 0.023 0.000 2.469 262 G HA2 -0.315 3.645 3.960 0.000 0.000 0.220 262 G HA3 -0.315 3.645 3.960 0.000 0.000 0.220 262 G C 1.382 176.275 174.900 -0.011 0.000 1.136 262 G CA 1.307 46.413 45.100 0.009 0.000 0.759 262 G HN 0.661 nan 8.290 nan 0.000 0.562 263 A N 0.364 123.207 122.820 0.038 0.000 1.972 263 A HA 0.181 4.502 4.320 0.000 0.000 0.219 263 A C 1.832 179.349 177.584 -0.111 0.000 1.169 263 A CA 1.168 53.229 52.037 0.040 0.000 0.635 263 A CB -0.408 18.743 19.000 0.251 0.000 0.810 263 A HN 0.304 nan 8.150 nan 0.000 0.446 264 S N 0.373 115.987 115.700 -0.142 0.000 2.549 264 S HA 0.214 4.684 4.470 0.000 0.000 0.286 264 S C 1.587 176.009 174.600 -0.297 0.000 1.314 264 S CA 0.356 58.410 58.200 -0.244 0.000 1.062 264 S CB 1.073 64.157 63.200 -0.194 0.000 0.865 264 S HN 0.679 nan 8.310 nan 0.000 0.498 265 T N 0.142 114.448 114.554 -0.413 0.000 2.951 265 T HA 0.007 4.357 4.350 0.000 0.000 0.268 265 T C 0.111 174.492 174.700 -0.533 0.000 1.073 265 T CA 0.939 62.744 62.100 -0.491 0.000 1.134 265 T CB -0.320 68.147 68.868 -0.669 0.000 0.884 265 T HN 0.529 nan 8.240 nan 0.000 0.479 266 Y N -0.525 119.670 120.300 -0.174 0.000 2.562 266 Y HA 0.622 5.172 4.550 0.000 0.000 0.343 266 Y C -0.234 175.572 175.900 -0.156 0.000 1.025 266 Y CA -2.707 55.322 58.100 -0.119 0.000 1.082 266 Y CB 0.804 39.276 38.460 0.019 0.000 1.264 266 Y HN -0.055 nan 8.280 nan 0.000 0.478 267 Y N 1.234 121.657 120.300 0.205 0.000 2.300 267 Y HA 0.322 4.872 4.550 0.000 0.000 0.328 267 Y C -2.009 173.953 175.900 0.103 0.000 1.270 267 Y CA -2.410 55.754 58.100 0.108 0.000 1.352 267 Y CB 0.083 38.590 38.460 0.079 0.000 1.286 267 Y HN 0.306 nan 8.280 nan 0.000 0.536 268 P HA -0.103 nan 4.420 nan 0.000 0.260 268 P C -0.513 176.855 177.300 0.112 0.000 1.172 268 P CA 0.959 64.141 63.100 0.137 0.000 0.760 268 P CB 0.196 31.951 31.700 0.092 0.000 0.773 269 D N 0.416 120.870 120.400 0.089 0.000 2.837 269 D HA -0.140 4.500 4.640 0.000 0.000 0.230 269 D C -0.044 176.278 176.300 0.036 0.000 1.152 269 D CA 1.565 55.591 54.000 0.043 0.000 0.736 269 D CB -1.479 39.332 40.800 0.018 0.000 1.084 269 D HN 0.532 nan 8.370 nan 0.000 0.429 270 S N -1.802 113.936 115.700 0.062 0.000 2.671 270 S HA 0.641 5.111 4.470 0.000 0.000 0.277 270 S C 0.164 174.719 174.600 -0.074 0.000 1.165 270 S CA -0.906 57.312 58.200 0.031 0.000 0.822 270 S CB 2.736 65.998 63.200 0.102 0.000 1.150 270 S HN -0.150 nan 8.310 nan 0.000 0.479 271 K N 0.526 120.869 120.400 -0.094 0.000 2.440 271 K HA 0.377 4.697 4.320 0.000 0.000 0.206 271 K C -0.640 176.042 176.600 0.136 0.000 1.025 271 K CA -0.217 55.919 56.287 -0.252 0.000 1.135 271 K CB -0.549 31.846 32.500 -0.175 0.000 0.856 271 K HN 0.454 nan 8.250 nan 0.000 0.502 272 N N 1.282 120.124 118.700 0.236 0.000 2.488 272 N HA 0.161 4.901 4.740 0.000 0.000 0.274 272 N C -0.210 175.539 175.510 0.397 0.000 1.111 272 N CA -0.076 53.159 53.050 0.308 0.000 0.974 272 N CB 0.745 39.422 38.487 0.316 0.000 1.089 272 N HN 0.026 nan 8.380 nan 0.000 0.465 273 L N 1.587 122.965 121.223 0.258 0.000 2.380 273 L HA 0.206 4.546 4.340 0.000 0.000 0.273 273 L C 1.486 178.311 176.870 -0.074 0.000 1.138 273 L CA -0.437 54.446 54.840 0.073 0.000 0.832 273 L CB 0.448 42.504 42.059 -0.004 0.000 1.124 273 L HN 0.594 nan 8.230 nan 0.000 0.454 274 T N -1.598 112.743 114.554 -0.354 0.000 2.729 274 T HA 0.052 4.402 4.350 0.000 0.000 0.298 274 T C 0.962 175.563 174.700 -0.165 0.000 1.013 274 T CA -0.447 61.334 62.100 -0.531 0.000 0.957 274 T CB 0.926 69.432 68.868 -0.604 0.000 1.130 274 T HN 0.612 nan 8.240 nan 0.000 0.526 275 E N 0.295 120.443 120.200 -0.087 0.000 2.058 275 E HA -0.143 4.207 4.350 0.000 0.000 0.194 275 E C 2.397 178.986 176.600 -0.018 0.000 0.997 275 E CA 1.982 58.379 56.400 -0.005 0.000 0.801 275 E CB -0.896 28.822 29.700 0.030 0.000 0.746 275 E HN 0.651 nan 8.360 nan 0.000 0.450 276 S N -1.000 114.671 115.700 -0.048 0.000 2.382 276 S HA -0.061 4.409 4.470 0.000 0.000 0.228 276 S C 2.048 176.616 174.600 -0.052 0.000 1.027 276 S CA 1.481 59.658 58.200 -0.038 0.000 0.991 276 S CB -0.812 62.346 63.200 -0.069 0.000 0.823 276 S HN 0.468 nan 8.310 nan 0.000 0.469 277 G N 1.228 109.967 108.800 -0.103 0.000 2.418 277 G HA2 -0.149 3.812 3.960 0.000 0.000 0.217 277 G HA3 -0.149 3.812 3.960 0.000 0.000 0.217 277 G C 1.565 176.411 174.900 -0.090 0.000 1.158 277 G CA 0.630 45.678 45.100 -0.087 0.000 0.771 277 G HN 0.533 nan 8.290 nan 0.000 0.545 278 K N 0.210 120.564 120.400 -0.077 0.000 2.057 278 K HA -0.095 4.225 4.320 0.000 0.000 0.207 278 K C 2.445 179.027 176.600 -0.031 0.000 1.049 278 K CA 1.398 57.643 56.287 -0.070 0.000 0.931 278 K CB -0.111 32.373 32.500 -0.026 0.000 0.714 278 K HN 0.148 nan 8.250 nan 0.000 0.440 279 K N 1.330 121.742 120.400 0.020 0.000 1.985 279 K HA -0.120 4.200 4.320 0.000 0.000 0.210 279 K C 1.895 178.572 176.600 0.128 0.000 1.047 279 K CA 1.392 57.727 56.287 0.081 0.000 0.932 279 K CB -0.549 32.019 32.500 0.113 0.000 0.716 279 K HN -0.098 nan 8.250 nan 0.000 0.439 280 V N 1.605 121.604 119.914 0.141 0.000 2.469 280 V HA -0.244 3.876 4.120 0.000 0.000 0.251 280 V C 2.468 178.694 176.094 0.220 0.000 1.064 280 V CA 2.037 64.471 62.300 0.225 0.000 1.066 280 V CB -0.524 31.376 31.823 0.128 0.000 0.667 280 V HN 0.419 nan 8.190 nan 0.000 0.461 281 K N 0.772 121.204 120.400 0.053 0.000 2.009 281 K HA -0.230 4.090 4.320 0.000 0.000 0.210 281 K C 2.519 179.112 176.600 -0.012 0.000 1.049 281 K CA 2.064 58.258 56.287 -0.155 0.000 0.929 281 K CB -0.299 31.872 32.500 -0.547 0.000 0.714 281 K HN 0.637 nan 8.250 nan 0.000 0.440 282 S N 1.073 116.776 115.700 0.005 0.000 2.359 282 S HA -0.194 4.276 4.470 0.000 0.000 0.224 282 S C 2.116 176.795 174.600 0.133 0.000 1.035 282 S CA 1.488 59.718 58.200 0.049 0.000 1.018 282 S CB -0.817 62.410 63.200 0.046 0.000 0.876 282 S HN 0.353 nan 8.310 nan 0.000 0.448 283 I N 1.788 122.472 120.570 0.191 0.000 2.118 283 I HA -0.220 3.950 4.170 0.000 0.000 0.241 283 I C 2.527 178.855 176.117 0.352 0.000 1.070 283 I CA 1.842 63.313 61.300 0.286 0.000 1.327 283 I CB -0.519 37.686 38.000 0.342 0.000 1.034 283 I HN 0.322 nan 8.210 nan 0.000 0.405 284 I N 0.042 120.791 120.570 0.298 0.000 2.202 284 I HA -0.302 3.868 4.170 0.000 0.000 0.242 284 I C 2.606 178.899 176.117 0.294 0.000 1.091 284 I CA 1.432 62.905 61.300 0.288 0.000 1.368 284 I CB -0.523 37.651 38.000 0.290 0.000 1.058 284 I HN 0.310 nan 8.210 nan 0.000 0.410 285 Q N 0.457 120.385 119.800 0.214 0.000 2.124 285 Q HA -0.173 4.167 4.340 0.000 0.000 0.202 285 Q C 1.990 178.086 176.000 0.161 0.000 0.977 285 Q CA 1.915 57.815 55.803 0.162 0.000 0.850 285 Q CB -0.131 28.655 28.738 0.079 0.000 0.901 285 Q HN 0.571 nan 8.270 nan 0.000 0.429 286 S N -1.011 114.789 115.700 0.166 0.000 2.660 286 S HA 0.014 4.484 4.470 0.000 0.000 0.227 286 S C -0.071 174.595 174.600 0.109 0.000 0.948 286 S CA -0.760 57.503 58.200 0.105 0.000 0.948 286 S CB -0.202 63.035 63.200 0.061 0.000 0.779 286 S HN 0.300 nan 8.310 nan 0.000 0.487 287 W N 2.822 124.132 121.300 0.016 0.000 2.216 287 W HA 0.192 4.852 4.660 0.000 0.000 0.326 287 W C -2.146 174.317 176.519 -0.094 0.000 1.319 287 W CA -1.810 55.525 57.345 -0.017 0.000 1.213 287 W CB 0.927 30.422 29.460 0.059 0.000 1.171 287 W HN 0.204 nan 8.180 nan 0.000 0.557 288 P HA -0.203 nan 4.420 nan 0.000 0.214 288 P C -0.784 176.163 177.300 -0.588 0.000 1.163 288 P CA 1.990 64.603 63.100 -0.812 0.000 0.889 288 P CB 0.006 30.899 31.700 -1.344 0.000 0.790 289 Y N -1.462 118.861 120.300 0.038 0.000 2.446 289 Y HA 0.571 5.121 4.550 0.000 0.000 0.338 289 Y C 0.950 177.135 175.900 0.476 0.000 1.055 289 Y CA -0.714 57.496 58.100 0.183 0.000 1.101 289 Y CB 1.544 39.984 38.460 -0.032 0.000 1.221 289 Y HN -0.298 nan 8.280 nan 0.000 0.460 290 K N 0.770 121.535 120.400 0.608 0.000 2.175 290 K HA 0.861 5.181 4.320 0.000 0.000 0.257 290 K C -0.778 176.061 176.600 0.398 0.000 1.026 290 K CA -0.708 55.886 56.287 0.511 0.000 0.866 290 K CB 2.193 34.882 32.500 0.315 0.000 1.474 290 K HN 0.829 nan 8.250 nan 0.000 0.442 291 A N 0.000 122.937 122.820 0.196 0.000 2.254 291 A HA 0.000 4.320 4.320 0.000 0.000 0.244 291 A CA 0.000 52.077 52.037 0.066 0.000 0.836 291 A CB 0.000 19.061 19.000 0.101 0.000 0.831 291 A HN 0.000 nan 8.150 nan 0.000 0.486