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 2vvh_1_D DATA FIRST_RESID 1 DATA SEQUENCE MSAIKPDMKI NLRMEGNVNG HHFVIDGDGT GKPFEGKQSM DLEVKEGGPL DATA SEQUENCE PFAFDILTTA FXXXNRVFAE YPDHIQDYFK QSFPKGYSWE RSLTFEDGGI DATA SEQUENCE CIARNDITME GDTFYNKVRF HGVNFPANGP VMQKKTLKWE PSTEKMYVRD DATA SEQUENCE GVLTGDITMA LLLEGNAHYR CDSRTTYKAK EKGVKLPGYH LVDHCIEILS DATA SEQUENCE HDKDYNKVKL YEHAVAHSGL PDN 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 0.000 176.338 176.300 0.063 0.000 1.140 1 M CA 0.000 55.325 55.300 0.042 0.000 0.988 1 M CB 0.000 32.617 32.600 0.029 0.000 1.302 2 S N 1.917 117.670 115.700 0.088 0.000 2.436 2 S HA 0.434 4.766 4.470 -0.230 0.000 0.228 2 S C 1.468 176.144 174.600 0.127 0.000 1.014 2 S CA 1.111 59.389 58.200 0.130 0.000 0.950 2 S CB -0.000 63.290 63.200 0.151 0.000 0.784 2 S HN 1.471 nan 8.310 nan 0.000 0.504 3 A N 0.365 123.239 122.820 0.090 0.000 2.899 3 A HA -0.156 4.026 4.320 -0.230 0.000 0.257 3 A C 0.279 177.877 177.584 0.024 0.000 1.335 3 A CA 1.015 53.085 52.037 0.055 0.000 0.924 3 A CB -2.711 16.317 19.000 0.047 0.000 1.105 3 A HN 0.680 nan 8.150 nan 0.000 0.765 4 I N 0.325 120.934 120.570 0.066 0.000 2.396 4 I HA 0.249 4.281 4.170 -0.230 0.000 0.289 4 I C 0.645 176.864 176.117 0.170 0.000 1.056 4 I CA -0.407 60.917 61.300 0.039 0.000 1.365 4 I CB 0.841 38.864 38.000 0.037 0.000 1.407 4 I HN 0.138 nan 8.210 nan 0.000 0.509 5 K N 8.175 128.624 120.400 0.082 0.000 2.154 5 K HA 0.281 4.463 4.320 -0.230 0.000 0.264 5 K C -1.639 175.111 176.600 0.250 0.000 1.008 5 K CA -1.591 54.768 56.287 0.120 0.000 0.937 5 K CB 0.337 32.858 32.500 0.034 0.000 1.002 5 K HN 0.168 nan 8.250 nan 0.000 0.469 6 P HA -0.107 nan 4.420 nan 0.000 0.219 6 P C -0.759 176.678 177.300 0.227 0.000 1.146 6 P CA 1.316 64.570 63.100 0.257 0.000 0.808 6 P CB 0.370 32.123 31.700 0.088 0.000 0.779 7 D N -0.462 120.030 120.400 0.154 0.000 2.492 7 D HA 0.304 4.806 4.640 -0.230 0.000 0.248 7 D C -0.109 176.261 176.300 0.116 0.000 1.101 7 D CA -0.120 53.965 54.000 0.141 0.000 0.840 7 D CB 1.332 42.188 40.800 0.093 0.000 1.209 7 D HN -0.114 nan 8.370 nan 0.000 0.524 8 M N 1.237 120.942 119.600 0.175 0.000 2.535 8 M HA 0.346 4.689 4.480 -0.230 0.000 0.314 8 M C 0.094 176.479 176.300 0.142 0.000 1.153 8 M CA -0.637 54.737 55.300 0.123 0.000 0.924 8 M CB 2.563 35.277 32.600 0.189 0.000 1.710 8 M HN -0.021 nan 8.290 nan 0.000 0.451 9 K N 1.732 122.156 120.400 0.040 0.000 2.087 9 K HA 0.778 4.960 4.320 -0.230 0.000 0.255 9 K C -0.864 175.773 176.600 0.063 0.000 0.988 9 K CA -0.476 55.827 56.287 0.027 0.000 0.915 9 K CB 1.374 33.855 32.500 -0.033 0.000 1.043 9 K HN 0.534 nan 8.250 nan 0.000 0.457 10 I N 1.270 121.864 120.570 0.039 0.000 2.478 10 I HA 0.212 4.245 4.170 -0.230 0.000 0.287 10 I C -0.570 175.532 176.117 -0.025 0.000 1.042 10 I CA -0.692 60.647 61.300 0.064 0.000 1.067 10 I CB 1.753 39.810 38.000 0.095 0.000 1.233 10 I HN 0.524 nan 8.210 nan 0.000 0.431 11 N N 7.330 125.971 118.700 -0.098 0.000 2.362 11 N HA 0.699 5.301 4.740 -0.230 0.000 0.298 11 N C -1.869 173.686 175.510 0.075 0.000 1.048 11 N CA -0.438 52.584 53.050 -0.047 0.000 0.858 11 N CB 2.605 41.009 38.487 -0.138 0.000 1.218 11 N HN 0.625 nan 8.380 nan 0.000 0.488 12 L N 2.508 123.802 121.223 0.118 0.000 2.455 12 L HA 0.538 4.740 4.340 -0.230 0.000 0.264 12 L C -1.342 175.632 176.870 0.173 0.000 0.968 12 L CA -0.730 54.211 54.840 0.168 0.000 0.827 12 L CB 2.051 44.232 42.059 0.203 0.000 1.317 12 L HN 0.577 nan 8.230 nan 0.000 0.407 13 R N 5.498 126.105 120.500 0.178 0.000 2.502 13 R HA 0.547 4.749 4.340 -0.230 0.000 0.300 13 R C -1.580 174.819 176.300 0.165 0.000 0.984 13 R CA -0.606 55.593 56.100 0.165 0.000 0.882 13 R CB 1.716 32.094 30.300 0.129 0.000 1.180 13 R HN 0.789 nan 8.270 nan 0.000 0.444 14 M N 3.886 123.614 119.600 0.212 0.000 2.294 14 M HA 0.401 4.743 4.480 -0.230 0.000 0.335 14 M C -1.275 175.084 176.300 0.098 0.000 1.079 14 M CA -0.250 55.156 55.300 0.177 0.000 0.982 14 M CB 1.665 34.429 32.600 0.273 0.000 1.651 14 M HN 0.629 nan 8.290 nan 0.000 0.437 15 E N 2.696 122.881 120.200 -0.024 0.000 2.288 15 E HA 0.810 5.022 4.350 -0.230 0.000 0.268 15 E C -0.666 175.670 176.600 -0.440 0.000 0.885 15 E CA -0.879 55.397 56.400 -0.206 0.000 0.767 15 E CB 2.565 32.227 29.700 -0.063 0.000 1.220 15 E HN 0.941 nan 8.360 nan 0.000 0.427 16 G N 1.470 109.667 108.800 -1.006 0.000 2.488 16 G HA2 0.318 4.140 3.960 -0.230 0.000 0.301 16 G HA3 0.318 4.140 3.960 -0.230 0.000 0.301 16 G C -1.683 172.492 174.900 -1.208 0.000 1.339 16 G CA -0.552 43.846 45.100 -1.170 0.000 0.803 16 G HN 0.351 nan 8.290 nan 0.000 0.482 17 N N -0.584 117.759 118.700 -0.595 0.000 2.542 17 N HA 0.475 5.077 4.740 -0.230 0.000 0.288 17 N C -1.786 173.864 175.510 0.234 0.000 1.115 17 N CA -0.219 52.824 53.050 -0.012 0.000 0.924 17 N CB 2.186 40.779 38.487 0.178 0.000 1.526 17 N HN 0.419 nan 8.380 nan 0.000 0.515 18 V N 4.045 124.165 119.914 0.343 0.000 2.444 18 V HA 0.393 4.375 4.120 -0.230 0.000 0.294 18 V C 0.791 176.981 176.094 0.161 0.000 1.022 18 V CA -0.611 61.764 62.300 0.125 0.000 0.850 18 V CB 1.158 32.672 31.823 -0.514 0.000 0.992 18 V HN 0.922 nan 8.190 nan 0.000 0.426 19 N N 3.560 122.369 118.700 0.183 0.000 2.741 19 N HA -0.205 4.397 4.740 -0.230 0.000 0.251 19 N C 0.984 176.608 175.510 0.190 0.000 1.112 19 N CA 1.956 55.114 53.050 0.181 0.000 0.750 19 N CB -0.965 37.620 38.487 0.163 0.000 1.119 19 N HN 1.641 nan 8.380 nan 0.000 0.561 20 G N -1.700 107.221 108.800 0.203 0.000 2.175 20 G HA2 -0.337 3.485 3.960 -0.230 0.000 0.244 20 G HA3 -0.337 3.485 3.960 -0.230 0.000 0.244 20 G C -0.154 174.890 174.900 0.240 0.000 0.982 20 G CA 0.449 45.662 45.100 0.188 0.000 0.641 20 G HN 0.896 nan 8.290 nan 0.000 0.527 21 H N 0.229 119.434 119.070 0.226 0.000 2.640 21 H HA 0.606 5.024 4.556 -0.230 0.000 0.297 21 H C 0.370 175.926 175.328 0.379 0.000 1.073 21 H CA -0.464 55.759 56.048 0.292 0.000 1.305 21 H CB 0.297 30.257 29.762 0.331 0.000 1.404 21 H HN 0.436 nan 8.280 nan 0.000 0.459 22 H N 4.982 124.031 119.070 -0.036 0.000 2.562 22 H HA 0.348 4.766 4.556 -0.230 0.000 0.352 22 H C -1.020 174.368 175.328 0.100 0.000 1.125 22 H CA -0.102 55.924 56.048 -0.038 0.000 1.379 22 H CB 0.250 29.959 29.762 -0.089 0.000 1.464 22 H HN 0.527 nan 8.280 nan 0.000 0.563 23 F N 1.331 120.926 119.950 -0.592 0.000 2.668 23 F HA 0.627 5.016 4.527 -0.231 0.000 0.309 23 F C -2.064 173.514 175.800 -0.370 0.000 1.117 23 F CA -1.192 56.637 58.000 -0.286 0.000 0.951 23 F CB 0.685 39.709 39.000 0.039 0.000 1.323 23 F HN 0.294 nan 8.300 nan 0.000 0.451 24 V N 2.889 122.854 119.914 0.086 0.000 2.638 24 V HA 0.593 4.575 4.120 -0.230 0.000 0.306 24 V C -0.637 175.594 176.094 0.228 0.000 1.052 24 V CA -0.684 61.677 62.300 0.101 0.000 0.885 24 V CB 1.919 33.791 31.823 0.081 0.000 0.999 24 V HN 0.747 nan 8.190 nan 0.000 0.424 25 I N 3.378 124.107 120.570 0.265 0.000 2.499 25 I HA 0.472 4.504 4.170 -0.230 0.000 0.288 25 I C -1.181 175.069 176.117 0.222 0.000 1.048 25 I CA -0.499 60.966 61.300 0.274 0.000 1.062 25 I CB 2.260 40.507 38.000 0.411 0.000 1.238 25 I HN 0.483 nan 8.210 nan 0.000 0.426 26 D N 4.415 124.901 120.400 0.143 0.000 2.175 26 D HA 0.623 5.125 4.640 -0.230 0.000 0.248 26 D C 0.005 176.338 176.300 0.055 0.000 1.047 26 D CA -0.043 54.022 54.000 0.109 0.000 0.883 26 D CB 2.304 43.155 40.800 0.085 0.000 1.180 26 D HN 0.693 nan 8.370 nan 0.000 0.438 27 G N 0.211 109.045 108.800 0.056 0.000 2.617 27 G HA2 0.475 4.297 3.960 -0.230 0.000 0.306 27 G HA3 0.475 4.297 3.960 -0.230 0.000 0.306 27 G C -1.477 173.434 174.900 0.017 0.000 1.360 27 G CA -0.583 44.517 45.100 0.000 0.000 0.983 27 G HN 0.323 nan 8.290 nan 0.000 0.496 28 D N 0.344 120.740 120.400 -0.008 0.000 2.788 28 D HA 0.670 5.172 4.640 -0.230 0.000 0.247 28 D C 0.283 176.573 176.300 -0.018 0.000 1.236 28 D CA -0.027 53.971 54.000 -0.005 0.000 0.898 28 D CB 1.594 42.395 40.800 0.001 0.000 1.401 28 D HN 0.718 nan 8.370 nan 0.000 0.549 29 G N 0.979 109.769 108.800 -0.018 0.000 2.749 29 G HA2 0.713 4.535 3.960 -0.230 0.000 0.300 29 G HA3 0.713 4.535 3.960 -0.230 0.000 0.300 29 G C -1.167 173.720 174.900 -0.021 0.000 1.352 29 G CA -0.552 44.531 45.100 -0.028 0.000 0.789 29 G HN 0.615 nan 8.290 nan 0.000 0.509 30 T N -2.994 111.540 114.554 -0.035 0.000 2.900 30 T HA 0.831 5.043 4.350 -0.230 0.000 0.303 30 T C -0.151 174.513 174.700 -0.060 0.000 1.142 30 T CA -0.113 61.984 62.100 -0.004 0.000 1.007 30 T CB 1.999 70.881 68.868 0.023 0.000 1.156 30 T HN 1.810 nan 8.240 nan 0.000 0.490 31 G N 0.509 109.326 108.800 0.028 0.000 2.695 31 G HA2 0.648 4.470 3.960 -0.230 0.000 0.290 31 G HA3 0.648 4.470 3.960 -0.230 0.000 0.290 31 G C -1.731 173.372 174.900 0.338 0.000 1.410 31 G CA -1.147 43.963 45.100 0.017 0.000 0.844 31 G HN 0.734 nan 8.290 nan 0.000 0.478 32 K N 1.760 122.370 120.400 0.349 0.000 2.478 32 K HA 0.281 4.463 4.320 -0.230 0.000 0.236 32 K C -1.967 174.849 176.600 0.360 0.000 1.021 32 K CA -1.645 54.839 56.287 0.329 0.000 1.010 32 K CB 2.816 35.444 32.500 0.214 0.000 1.331 32 K HN 0.096 nan 8.250 nan 0.000 0.470 33 P HA -0.152 nan 4.420 nan 0.000 0.216 33 P C 0.474 177.633 177.300 -0.235 0.000 1.150 33 P CA 1.263 64.234 63.100 -0.215 0.000 0.837 33 P CB 0.133 31.497 31.700 -0.560 0.000 0.786 34 F N -0.573 119.428 119.950 0.085 0.000 2.710 34 F HA 0.040 4.429 4.527 -0.230 0.000 0.298 34 F C 1.984 177.843 175.800 0.099 0.000 1.137 34 F CA 0.812 58.861 58.000 0.082 0.000 1.444 34 F CB -0.596 38.441 39.000 0.062 0.000 1.111 34 F HN -0.030 nan 8.300 nan 0.000 0.580 35 E N -0.321 120.025 120.200 0.244 0.000 2.452 35 E HA 0.144 4.356 4.350 -0.230 0.000 0.197 35 E C 1.586 178.297 176.600 0.186 0.000 1.022 35 E CA 0.464 56.975 56.400 0.185 0.000 0.890 35 E CB 0.111 29.896 29.700 0.142 0.000 0.918 35 E HN 0.330 nan 8.360 nan 0.000 0.496 36 G N 2.523 111.435 108.800 0.187 0.000 2.221 36 G HA2 -0.304 3.518 3.960 -0.230 0.000 0.265 36 G HA3 -0.304 3.518 3.960 -0.230 0.000 0.265 36 G C -0.167 174.861 174.900 0.213 0.000 1.041 36 G CA 0.627 45.848 45.100 0.202 0.000 0.807 36 G HN 0.128 nan 8.290 nan 0.000 0.502 37 K N -0.233 120.259 120.400 0.154 0.000 2.371 37 K HA 0.672 4.854 4.320 -0.230 0.000 0.251 37 K C 0.046 176.575 176.600 -0.118 0.000 0.934 37 K CA -0.759 55.503 56.287 -0.042 0.000 0.798 37 K CB 1.822 34.300 32.500 -0.036 0.000 1.204 37 K HN 0.557 nan 8.250 nan 0.000 0.427 38 Q N -0.421 119.167 119.800 -0.354 0.000 2.472 38 Q HA 0.569 4.771 4.340 -0.230 0.000 0.281 38 Q C -1.484 174.361 176.000 -0.257 0.000 0.997 38 Q CA -1.067 54.480 55.803 -0.426 0.000 0.828 38 Q CB 2.003 30.216 28.738 -0.876 0.000 1.443 38 Q HN 0.589 nan 8.270 nan 0.000 0.390 39 S N 1.697 117.325 115.700 -0.121 0.000 2.569 39 S HA 0.873 5.205 4.470 -0.230 0.000 0.280 39 S C -0.739 173.838 174.600 -0.039 0.000 1.111 39 S CA -0.781 57.428 58.200 0.015 0.000 0.887 39 S CB 2.070 65.344 63.200 0.124 0.000 1.095 39 S HN 0.848 nan 8.310 nan 0.000 0.476 40 M N 1.905 121.496 119.600 -0.015 0.000 2.413 40 M HA 0.432 4.775 4.480 -0.230 0.000 0.287 40 M C -2.379 173.893 176.300 -0.047 0.000 1.186 40 M CA -0.322 54.954 55.300 -0.040 0.000 0.927 40 M CB 2.030 34.598 32.600 -0.055 0.000 1.715 40 M HN 0.740 nan 8.290 nan 0.000 0.478 41 D N 5.247 125.614 120.400 -0.054 0.000 2.280 41 D HA 0.505 5.008 4.640 -0.230 0.000 0.236 41 D C -1.046 175.199 176.300 -0.092 0.000 1.082 41 D CA -0.022 53.938 54.000 -0.067 0.000 0.834 41 D CB 1.612 42.383 40.800 -0.048 0.000 1.100 41 D HN 0.520 nan 8.370 nan 0.000 0.486 42 L N 1.618 122.764 121.223 -0.127 0.000 2.334 42 L HA 0.446 4.648 4.340 -0.230 0.000 0.276 42 L C 0.252 177.079 176.870 -0.071 0.000 1.014 42 L CA -0.622 54.131 54.840 -0.145 0.000 0.815 42 L CB 1.957 43.856 42.059 -0.267 0.000 1.268 42 L HN 0.251 nan 8.230 nan 0.000 0.428 43 E N 1.667 121.859 120.200 -0.014 0.000 2.241 43 E HA 0.356 4.568 4.350 -0.230 0.000 0.263 43 E C -1.478 175.170 176.600 0.080 0.000 0.882 43 E CA -0.732 55.680 56.400 0.020 0.000 0.769 43 E CB 2.212 31.920 29.700 0.013 0.000 1.185 43 E HN 0.306 nan 8.360 nan 0.000 0.415 44 V N 6.302 126.276 119.914 0.100 0.000 2.421 44 V HA 0.031 4.013 4.120 -0.230 0.000 0.271 44 V C 1.052 177.212 176.094 0.109 0.000 1.031 44 V CA 0.111 62.494 62.300 0.138 0.000 1.032 44 V CB 0.681 32.584 31.823 0.134 0.000 1.009 44 V HN 0.665 nan 8.190 nan 0.000 0.477 45 K N 3.066 123.540 120.400 0.122 0.000 2.284 45 K HA 0.247 4.429 4.320 -0.230 0.000 0.198 45 K C 0.471 177.134 176.600 0.105 0.000 1.048 45 K CA 0.565 56.912 56.287 0.100 0.000 0.987 45 K CB 0.643 33.200 32.500 0.095 0.000 0.800 45 K HN 0.696 nan 8.250 nan 0.000 0.486 46 E N -1.146 119.133 120.200 0.132 0.000 2.356 46 E HA 0.408 4.620 4.350 -0.230 0.000 0.275 46 E C -0.284 176.424 176.600 0.180 0.000 0.904 46 E CA -0.249 56.234 56.400 0.137 0.000 0.757 46 E CB 2.126 31.910 29.700 0.140 0.000 1.232 46 E HN 0.175 nan 8.360 nan 0.000 0.442 47 G N 1.577 110.484 108.800 0.177 0.000 2.157 47 G HA2 -0.231 3.591 3.960 -0.230 0.000 0.248 47 G HA3 -0.231 3.591 3.960 -0.230 0.000 0.248 47 G C 0.440 175.549 174.900 0.349 0.000 0.979 47 G CA -0.197 45.068 45.100 0.275 0.000 0.650 47 G HN 0.731 nan 8.290 nan 0.000 0.529 48 G N 0.628 109.539 108.800 0.185 0.000 2.444 48 G HA2 0.632 4.454 3.960 -0.230 0.000 0.268 48 G HA3 0.632 4.454 3.960 -0.230 0.000 0.268 48 G C -1.306 173.648 174.900 0.090 0.000 1.203 48 G CA -0.331 44.831 45.100 0.105 0.000 0.835 48 G HN 0.321 nan 8.290 nan 0.000 0.543 49 P HA 0.260 nan 4.420 nan 0.000 0.279 49 P C -0.012 177.218 177.300 -0.116 0.000 1.239 49 P CA -0.509 62.578 63.100 -0.023 0.000 0.789 49 P CB 1.274 32.956 31.700 -0.029 0.000 0.933 50 L N 5.138 126.218 121.223 -0.238 0.000 2.499 50 L HA 0.080 4.282 4.340 -0.230 0.000 0.273 50 L C -0.967 175.558 176.870 -0.574 0.000 1.195 50 L CA -1.209 53.291 54.840 -0.567 0.000 0.882 50 L CB 0.208 41.698 42.059 -0.949 0.000 1.133 50 L HN 0.323 nan 8.230 nan 0.000 0.483 51 P HA 0.003 nan 4.420 nan 0.000 0.249 51 P C -0.477 176.699 177.300 -0.206 0.000 1.229 51 P CA 0.455 63.366 63.100 -0.315 0.000 0.788 51 P CB -0.075 31.472 31.700 -0.255 0.000 1.072 52 F N -1.861 117.899 119.950 -0.316 0.000 2.611 52 F HA 0.823 5.212 4.527 -0.230 0.000 0.324 52 F C -0.370 175.204 175.800 -0.377 0.000 1.061 52 F CA -2.404 55.386 58.000 -0.350 0.000 0.954 52 F CB 0.420 39.184 39.000 -0.392 0.000 1.301 52 F HN -0.233 nan 8.300 nan 0.000 0.482 53 A N 1.817 124.527 122.820 -0.184 0.000 2.522 53 A HA 0.154 4.336 4.320 -0.230 0.000 0.256 53 A C 0.604 178.049 177.584 -0.233 0.000 1.086 53 A CA -0.231 51.629 52.037 -0.295 0.000 0.763 53 A CB -0.826 18.005 19.000 -0.280 0.000 1.024 53 A HN 0.936 nan 8.150 nan 0.000 0.502 54 F N 1.968 121.579 119.950 -0.565 0.000 2.161 54 F HA -0.212 4.177 4.527 -0.230 0.000 0.300 54 F C 1.677 177.395 175.800 -0.137 0.000 1.089 54 F CA 2.399 60.158 58.000 -0.402 0.000 1.282 54 F CB 0.116 38.815 39.000 -0.503 0.000 1.010 54 F HN 0.718 nan 8.300 nan 0.000 0.485 55 D N 0.740 121.148 120.400 0.014 0.000 2.203 55 D HA -0.257 4.245 4.640 -0.230 0.000 0.199 55 D C 2.287 178.729 176.300 0.236 0.000 0.997 55 D CA 1.961 56.005 54.000 0.075 0.000 0.863 55 D CB -0.649 40.019 40.800 -0.219 0.000 0.928 55 D HN 0.585 nan 8.370 nan 0.000 0.458 56 I N -1.913 118.726 120.570 0.114 0.000 2.567 56 I HA -0.189 3.843 4.170 -0.230 0.000 0.257 56 I C 1.928 178.181 176.117 0.227 0.000 1.184 56 I CA 1.104 62.607 61.300 0.339 0.000 1.451 56 I CB -0.332 37.749 38.000 0.134 0.000 1.089 56 I HN -0.076 nan 8.210 nan 0.000 0.441 57 L N 1.275 122.389 121.223 -0.181 0.000 2.375 57 L HA -0.018 4.185 4.340 -0.230 0.000 0.215 57 L C 2.823 179.519 176.870 -0.289 0.000 1.108 57 L CA 1.193 55.673 54.840 -0.601 0.000 0.830 57 L CB -0.872 40.635 42.059 -0.919 0.000 0.959 57 L HN 0.421 nan 8.230 nan 0.000 0.457 58 T N -3.487 111.156 114.554 0.149 0.000 2.833 58 T HA -0.194 4.018 4.350 -0.230 0.000 0.269 58 T C 1.902 176.734 174.700 0.220 0.000 1.054 58 T CA 1.648 63.978 62.100 0.383 0.000 1.135 58 T CB -0.846 68.340 68.868 0.530 0.000 0.869 58 T HN 0.435 nan 8.240 nan 0.000 0.466 59 T N -0.292 114.287 114.554 0.042 0.000 3.007 59 T HA 0.314 4.526 4.350 -0.230 0.000 0.270 59 T C 2.101 176.789 174.700 -0.020 0.000 1.107 59 T CA 0.692 62.727 62.100 -0.109 0.000 1.118 59 T CB -0.547 68.095 68.868 -0.377 0.000 0.889 59 T HN 0.517 nan 8.240 nan 0.000 0.506 60 A N 0.150 122.994 122.820 0.041 0.000 2.072 60 A HA 0.416 4.598 4.320 -0.230 0.000 0.216 60 A C 0.741 178.420 177.584 0.158 0.000 1.156 60 A CA -0.221 51.944 52.037 0.213 0.000 0.701 60 A CB -0.519 18.635 19.000 0.256 0.000 0.816 60 A HN 0.540 nan 8.150 nan 0.000 0.458 66 R N 2.076 122.493 120.500 -0.138 0.000 2.339 66 R HA 0.215 4.417 4.340 -0.230 0.000 0.199 66 R C 1.185 177.203 176.300 -0.471 0.000 1.018 66 R CA 0.603 56.347 56.100 -0.594 0.000 1.036 66 R CB -0.363 28.957 30.300 -1.634 0.000 0.899 66 R HN 0.479 nan 8.270 nan 0.000 0.473 67 V N 0.060 119.813 119.914 -0.269 0.000 2.380 67 V HA -0.215 3.767 4.120 -0.230 0.000 0.251 67 V C 0.656 176.454 176.094 -0.493 0.000 1.063 67 V CA 1.435 63.516 62.300 -0.364 0.000 1.055 67 V CB -0.452 30.965 31.823 -0.675 0.000 0.657 67 V HN 0.192 nan 8.190 nan 0.000 0.455 68 F N 0.816 120.673 119.950 -0.155 0.000 2.659 68 F HA 0.553 4.941 4.527 -0.231 0.000 0.360 68 F C 0.414 176.171 175.800 -0.072 0.000 1.218 68 F CA 0.332 58.271 58.000 -0.102 0.000 1.317 68 F CB -0.290 38.659 39.000 -0.085 0.000 1.697 68 F HN 0.065 nan 8.300 nan 0.000 0.637 69 A N 1.110 123.953 122.820 0.039 0.000 2.459 69 A HA 0.379 4.561 4.320 -0.230 0.000 0.296 69 A C -0.674 176.952 177.584 0.069 0.000 1.039 69 A CA -0.788 51.263 52.037 0.024 0.000 0.698 69 A CB 0.961 19.949 19.000 -0.021 0.000 1.261 69 A HN 0.369 nan 8.150 nan 0.000 0.405 70 E N 2.073 122.289 120.200 0.026 0.000 2.104 70 E HA 0.253 4.465 4.350 -0.230 0.000 0.278 70 E C -1.436 175.147 176.600 -0.028 0.000 1.127 70 E CA 0.138 56.575 56.400 0.062 0.000 0.897 70 E CB 0.232 29.985 29.700 0.088 0.000 1.043 70 E HN 0.529 nan 8.360 nan 0.000 0.410 71 Y N 5.647 125.941 120.300 -0.011 0.000 2.328 71 Y HA 0.267 4.679 4.550 -0.231 0.000 0.337 71 Y C -1.610 174.268 175.900 -0.037 0.000 1.008 71 Y CA -1.960 56.107 58.100 -0.055 0.000 1.129 71 Y CB 1.060 39.472 38.460 -0.080 0.000 1.185 71 Y HN 0.528 nan 8.280 nan 0.000 0.476 72 P HA 0.091 nan 4.420 nan 0.000 0.276 72 P C -0.170 177.124 177.300 -0.010 0.000 1.252 72 P CA -0.246 62.858 63.100 0.006 0.000 0.802 72 P CB 1.331 33.003 31.700 -0.047 0.000 1.035 73 D N -0.067 120.379 120.400 0.076 0.000 2.182 73 D HA -0.185 4.317 4.640 -0.230 0.000 0.201 73 D C 1.602 177.944 176.300 0.069 0.000 0.986 73 D CA 1.786 55.835 54.000 0.082 0.000 0.847 73 D CB -0.704 40.160 40.800 0.108 0.000 0.942 73 D HN 0.701 nan 8.370 nan 0.000 0.467 74 H N -0.946 118.151 119.070 0.045 0.000 2.555 74 H HA 0.249 4.662 4.556 -0.237 0.000 0.269 74 H C 0.487 175.832 175.328 0.028 0.000 0.988 74 H CA 0.039 56.108 56.048 0.035 0.000 1.178 74 H CB -0.166 29.617 29.762 0.035 0.000 1.373 74 H HN 0.049 nan 8.280 nan 0.000 0.588 75 I N 1.881 122.277 120.570 -0.289 0.000 2.378 75 I HA 0.108 4.140 4.170 -0.230 0.000 0.291 75 I C -0.338 175.713 176.117 -0.109 0.000 0.992 75 I CA -1.413 59.762 61.300 -0.208 0.000 1.154 75 I CB 1.730 39.535 38.000 -0.325 0.000 1.315 75 I HN 0.126 nan 8.210 nan 0.000 0.448 76 Q N 5.026 124.752 119.800 -0.125 0.000 2.263 76 Q HA -0.053 4.149 4.340 -0.230 0.000 0.289 76 Q C -0.487 175.311 176.000 -0.338 0.000 1.061 76 Q CA 0.544 56.253 55.803 -0.156 0.000 0.927 76 Q CB 0.503 29.181 28.738 -0.100 0.000 1.154 76 Q HN 0.431 nan 8.270 nan 0.000 0.378 77 D N 4.025 124.168 120.400 -0.428 0.000 2.500 77 D HA 0.004 4.506 4.640 -0.230 0.000 0.219 77 D C -0.092 175.885 176.300 -0.539 0.000 1.137 77 D CA -0.290 53.226 54.000 -0.807 0.000 0.946 77 D CB -0.086 40.339 40.800 -0.626 0.000 1.022 77 D HN 0.772 nan 8.370 nan 0.000 0.518 78 Y N 3.091 122.940 120.300 -0.752 0.000 2.193 78 Y HA -0.248 4.167 4.550 -0.226 0.000 0.285 78 Y C 1.116 176.528 175.900 -0.814 0.000 1.166 78 Y CA 1.782 59.410 58.100 -0.787 0.000 1.181 78 Y CB -0.136 37.710 38.460 -1.024 0.000 0.976 78 Y HN 0.338 nan 8.280 nan 0.000 0.520 79 F N -0.326 119.371 119.950 -0.421 0.000 2.149 79 F HA -0.051 4.335 4.527 -0.235 0.000 0.294 79 F C 2.259 177.958 175.800 -0.167 0.000 1.095 79 F CA 1.234 58.960 58.000 -0.456 0.000 1.276 79 F CB -0.494 38.244 39.000 -0.436 0.000 1.023 79 F HN -0.237 nan 8.300 nan 0.000 0.480 80 K N -0.040 120.347 120.400 -0.022 0.000 2.148 80 K HA -0.131 4.051 4.320 -0.230 0.000 0.204 80 K C 1.868 178.495 176.600 0.045 0.000 1.050 80 K CA 0.857 57.165 56.287 0.035 0.000 0.942 80 K CB -0.224 32.215 32.500 -0.100 0.000 0.724 80 K HN 0.220 nan 8.250 nan 0.000 0.446 81 Q N 0.219 119.944 119.800 -0.125 0.000 2.436 81 Q HA -0.049 4.153 4.340 -0.230 0.000 0.209 81 Q C 1.888 177.755 176.000 -0.221 0.000 0.965 81 Q CA 1.051 56.759 55.803 -0.159 0.000 0.910 81 Q CB 0.228 28.831 28.738 -0.225 0.000 0.980 81 Q HN 0.310 nan 8.270 nan 0.000 0.491 82 S N -1.079 114.445 115.700 -0.293 0.000 2.558 82 S HA 0.086 4.418 4.470 -0.230 0.000 0.217 82 S C 0.441 174.827 174.600 -0.357 0.000 0.975 82 S CA -0.315 57.643 58.200 -0.403 0.000 0.912 82 S CB -0.026 62.844 63.200 -0.551 0.000 0.776 82 S HN 0.041 nan 8.310 nan 0.000 0.526 83 F N 2.103 122.054 119.950 0.002 0.000 2.440 83 F HA 0.485 4.873 4.527 -0.231 0.000 0.328 83 F C -1.246 174.572 175.800 0.030 0.000 1.070 83 F CA -2.324 55.717 58.000 0.069 0.000 1.011 83 F CB 1.161 40.248 39.000 0.145 0.000 1.226 83 F HN -0.137 nan 8.300 nan 0.000 0.491 84 P HA -0.096 nan 4.420 nan 0.000 0.225 84 P C 0.833 178.271 177.300 0.230 0.000 1.156 84 P CA 1.359 64.639 63.100 0.300 0.000 0.787 84 P CB 0.200 31.998 31.700 0.163 0.000 0.802 85 K N -0.389 120.037 120.400 0.043 0.000 2.147 85 K HA 0.093 4.275 4.320 -0.230 0.000 0.205 85 K C 1.308 177.831 176.600 -0.128 0.000 1.049 85 K CA 1.035 57.306 56.287 -0.026 0.000 0.936 85 K CB -0.451 32.017 32.500 -0.053 0.000 0.722 85 K HN 0.264 nan 8.250 nan 0.000 0.446 86 G N -0.061 108.456 108.800 -0.470 0.000 2.549 86 G HA2 -0.180 3.642 3.960 -0.230 0.000 0.404 86 G HA3 -0.180 3.642 3.960 -0.230 0.000 0.404 86 G C -1.157 173.515 174.900 -0.381 0.000 1.292 86 G CA -0.305 44.303 45.100 -0.819 0.000 0.935 86 G HN 0.284 nan 8.290 nan 0.000 0.512 87 Y N -2.002 118.092 120.300 -0.343 0.000 2.725 87 Y HA 0.862 5.275 4.550 -0.228 0.000 0.333 87 Y C -0.116 175.809 175.900 0.041 0.000 1.242 87 Y CA -0.388 57.653 58.100 -0.097 0.000 1.059 87 Y CB 0.975 39.422 38.460 -0.020 0.000 1.306 87 Y HN 1.954 nan 8.280 nan 0.000 0.454 88 S N 0.936 116.687 115.700 0.085 0.000 2.595 88 S HA 0.820 5.152 4.470 -0.230 0.000 0.281 88 S C -1.565 173.191 174.600 0.260 0.000 1.117 88 S CA -0.673 57.488 58.200 -0.065 0.000 0.873 88 S CB 2.060 65.213 63.200 -0.079 0.000 1.108 88 S HN 1.431 nan 8.310 nan 0.000 0.477 89 W N 0.168 121.519 121.300 0.085 0.000 2.950 89 W HA 0.758 5.283 4.660 -0.225 0.000 0.340 89 W C -1.360 175.135 176.519 -0.040 0.000 1.139 89 W CA -0.757 56.624 57.345 0.059 0.000 1.188 89 W CB 0.943 30.451 29.460 0.080 0.000 1.426 89 W HN 0.706 nan 8.180 nan 0.000 0.531 90 E N 1.747 122.151 120.200 0.339 0.000 2.256 90 E HA 0.550 4.762 4.350 -0.230 0.000 0.267 90 E C -1.221 175.511 176.600 0.220 0.000 0.892 90 E CA -1.145 55.400 56.400 0.240 0.000 0.775 90 E CB 3.533 33.273 29.700 0.068 0.000 1.207 90 E HN 0.381 nan 8.360 nan 0.000 0.420 91 R N 1.000 121.618 120.500 0.196 0.000 2.651 91 R HA 0.351 4.553 4.340 -0.230 0.000 0.278 91 R C -1.401 174.876 176.300 -0.038 0.000 1.010 91 R CA -0.439 55.668 56.100 0.012 0.000 0.896 91 R CB 1.637 31.912 30.300 -0.042 0.000 1.211 91 R HN 0.640 nan 8.270 nan 0.000 0.456 92 S N 4.296 119.940 115.700 -0.093 0.000 2.501 92 S HA 0.586 4.918 4.470 -0.230 0.000 0.301 92 S C -0.559 173.959 174.600 -0.136 0.000 1.096 92 S CA -0.833 57.307 58.200 -0.101 0.000 1.063 92 S CB 1.348 64.496 63.200 -0.086 0.000 1.042 92 S HN 0.480 nan 8.310 nan 0.000 0.494 93 L N 2.673 123.820 121.223 -0.127 0.000 2.342 93 L HA 0.451 4.653 4.340 -0.230 0.000 0.276 93 L C -0.568 176.181 176.870 -0.202 0.000 0.997 93 L CA -0.462 54.257 54.840 -0.202 0.000 0.838 93 L CB 2.046 44.045 42.059 -0.100 0.000 1.224 93 L HN 0.738 nan 8.230 nan 0.000 0.416 94 T N 3.104 117.490 114.554 -0.281 0.000 2.821 94 T HA 0.505 4.717 4.350 -0.230 0.000 0.307 94 T C -0.273 174.274 174.700 -0.255 0.000 1.034 94 T CA -0.264 61.731 62.100 -0.174 0.000 0.953 94 T CB 0.220 69.019 68.868 -0.115 0.000 0.968 94 T HN 0.053 nan 8.240 nan 0.000 0.462 95 F N 1.844 121.755 119.950 -0.064 0.000 2.370 95 F HA 0.270 4.661 4.527 -0.226 0.000 0.324 95 F C 1.935 177.677 175.800 -0.096 0.000 1.116 95 F CA -1.036 56.891 58.000 -0.122 0.000 1.123 95 F CB 0.929 39.918 39.000 -0.019 0.000 1.238 95 F HN 0.623 nan 8.300 nan 0.000 0.536 96 E N -0.394 119.838 120.200 0.053 0.000 2.347 96 E HA -0.165 4.047 4.350 -0.230 0.000 0.196 96 E C 0.367 177.062 176.600 0.158 0.000 1.008 96 E CA 1.269 57.719 56.400 0.083 0.000 0.852 96 E CB -0.380 29.362 29.700 0.071 0.000 0.783 96 E HN 0.653 nan 8.360 nan 0.000 0.505 97 D N -0.283 120.278 120.400 0.267 0.000 2.388 97 D HA 0.142 4.644 4.640 -0.230 0.000 0.221 97 D C 1.217 177.587 176.300 0.117 0.000 1.133 97 D CA 0.220 54.347 54.000 0.212 0.000 0.831 97 D CB 0.468 41.431 40.800 0.272 0.000 0.962 97 D HN 0.305 nan 8.370 nan 0.000 0.502 98 G N -0.621 108.226 108.800 0.078 0.000 2.195 98 G HA2 -0.183 3.639 3.960 -0.230 0.000 0.246 98 G HA3 -0.183 3.639 3.960 -0.230 0.000 0.246 98 G C 0.714 175.543 174.900 -0.119 0.000 0.984 98 G CA -0.134 44.962 45.100 -0.007 0.000 0.633 98 G HN 0.789 nan 8.290 nan 0.000 0.525 99 G N 0.073 108.742 108.800 -0.218 0.000 2.340 99 G HA2 0.474 4.296 3.960 -0.230 0.000 0.245 99 G HA3 0.474 4.296 3.960 -0.230 0.000 0.245 99 G C -0.103 174.555 174.900 -0.403 0.000 1.294 99 G CA 0.190 44.770 45.100 -0.868 0.000 0.896 99 G HN 0.762 nan 8.290 nan 0.000 0.522 100 I N 1.336 121.662 120.570 -0.406 0.000 2.533 100 I HA 0.272 4.305 4.170 -0.230 0.000 0.290 100 I C -0.416 175.685 176.117 -0.027 0.000 1.056 100 I CA -0.664 60.584 61.300 -0.087 0.000 1.057 100 I CB 2.276 40.227 38.000 -0.082 0.000 1.240 100 I HN 0.353 nan 8.210 nan 0.000 0.423 101 C N 6.090 125.433 119.300 0.071 0.000 2.561 101 C HA 0.748 5.070 4.460 -0.230 0.000 0.319 101 C C -0.181 174.707 174.990 -0.170 0.000 1.198 101 C CA -0.592 58.389 59.018 -0.060 0.000 1.665 101 C CB 1.255 28.956 27.740 -0.065 0.000 2.258 101 C HN 0.628 nan 8.230 nan 0.000 0.493 102 I N 0.564 120.991 120.570 -0.238 0.000 2.603 102 I HA 0.991 5.023 4.170 -0.230 0.000 0.300 102 I C -0.216 175.740 176.117 -0.269 0.000 1.017 102 I CA -0.647 60.544 61.300 -0.182 0.000 1.098 102 I CB 1.535 39.486 38.000 -0.081 0.000 1.279 102 I HN 0.786 nan 8.210 nan 0.000 0.437 103 A N 4.628 127.395 122.820 -0.088 0.000 2.539 103 A HA 0.936 5.118 4.320 -0.230 0.000 0.296 103 A C -0.777 176.869 177.584 0.103 0.000 1.073 103 A CA -0.888 51.169 52.037 0.034 0.000 0.700 103 A CB 1.638 20.770 19.000 0.219 0.000 1.296 103 A HN 0.786 nan 8.150 nan 0.000 0.405 104 R N 0.458 120.884 120.500 -0.123 0.000 2.771 104 R HA 0.628 4.830 4.340 -0.230 0.000 0.274 104 R C -1.544 174.268 176.300 -0.812 0.000 0.987 104 R CA -0.913 54.943 56.100 -0.407 0.000 0.908 104 R CB 2.223 32.401 30.300 -0.204 0.000 1.213 104 R HN 0.699 nan 8.270 nan 0.000 0.468 105 N N 0.884 118.848 118.700 -1.227 0.000 2.425 105 N HA 0.166 4.768 4.740 -0.230 0.000 0.289 105 N C -1.925 173.181 175.510 -0.674 0.000 1.074 105 N CA -0.495 51.961 53.050 -0.991 0.000 0.905 105 N CB 1.656 39.347 38.487 -1.327 0.000 1.586 105 N HN 0.442 nan 8.380 nan 0.000 0.490 106 D N 3.503 123.690 120.400 -0.355 0.000 2.373 106 D HA 0.362 4.864 4.640 -0.230 0.000 0.227 106 D C 0.048 176.258 176.300 -0.151 0.000 1.091 106 D CA -0.011 53.851 54.000 -0.229 0.000 0.840 106 D CB 1.300 42.025 40.800 -0.125 0.000 1.060 106 D HN 0.470 nan 8.370 nan 0.000 0.502 107 I N 2.067 122.520 120.570 -0.196 0.000 2.339 107 I HA 0.210 4.242 4.170 -0.230 0.000 0.290 107 I C 0.820 177.039 176.117 0.170 0.000 0.994 107 I CA -0.325 60.964 61.300 -0.018 0.000 1.191 107 I CB 1.480 39.396 38.000 -0.140 0.000 1.343 107 I HN 0.230 nan 8.210 nan 0.000 0.458 108 T N 3.117 117.881 114.554 0.351 0.000 2.888 108 T HA 0.718 4.930 4.350 -0.230 0.000 0.288 108 T C -0.550 174.528 174.700 0.631 0.000 1.063 108 T CA -0.950 61.408 62.100 0.430 0.000 1.010 108 T CB 2.372 71.387 68.868 0.245 0.000 1.214 108 T HN 0.509 nan 8.240 nan 0.000 0.533 109 M N 0.960 120.872 119.600 0.520 0.000 2.326 109 M HA 0.459 4.802 4.480 -0.230 0.000 0.292 109 M C -1.949 174.493 176.300 0.237 0.000 1.081 109 M CA -0.374 55.119 55.300 0.322 0.000 0.919 109 M CB 2.203 34.891 32.600 0.146 0.000 1.634 109 M HN 0.868 nan 8.290 nan 0.000 0.451 110 E N 3.066 123.414 120.200 0.246 0.000 2.279 110 E HA 0.549 4.761 4.350 -0.230 0.000 0.252 110 E C 0.276 176.940 176.600 0.106 0.000 0.894 110 E CA -0.034 56.476 56.400 0.183 0.000 0.785 110 E CB 1.763 31.590 29.700 0.213 0.000 1.237 110 E HN 0.996 nan 8.360 nan 0.000 0.418 111 G N 4.107 112.928 108.800 0.034 0.000 2.596 111 G HA2 -0.380 3.442 3.960 -0.230 0.000 0.304 111 G HA3 -0.380 3.442 3.960 -0.230 0.000 0.304 111 G C 0.451 175.301 174.900 -0.083 0.000 1.189 111 G CA 0.533 45.629 45.100 -0.007 0.000 0.986 111 G HN 0.727 nan 8.290 nan 0.000 0.548 112 D N 0.897 121.246 120.400 -0.085 0.000 2.427 112 D HA 0.315 4.818 4.640 -0.230 0.000 0.224 112 D C 0.507 176.681 176.300 -0.211 0.000 1.157 112 D CA 0.852 54.764 54.000 -0.148 0.000 0.828 112 D CB -0.118 40.638 40.800 -0.073 0.000 0.974 112 D HN 0.423 nan 8.370 nan 0.000 0.498 113 T N 0.669 115.085 114.554 -0.230 0.000 2.812 113 T HA 0.377 4.589 4.350 -0.230 0.000 0.282 113 T C -0.548 173.918 174.700 -0.391 0.000 0.990 113 T CA -0.554 61.362 62.100 -0.307 0.000 0.960 113 T CB 0.873 69.540 68.868 -0.335 0.000 0.948 113 T HN -0.121 nan 8.240 nan 0.000 0.438 114 F N 2.481 122.325 119.950 -0.176 0.000 2.396 114 F HA 0.469 4.859 4.527 -0.228 0.000 0.343 114 F C -0.009 175.647 175.800 -0.240 0.000 1.104 114 F CA -0.747 57.206 58.000 -0.079 0.000 1.161 114 F CB 0.520 39.544 39.000 0.040 0.000 1.146 114 F HN 0.491 nan 8.300 nan 0.000 0.522 115 Y N 1.906 122.392 120.300 0.309 0.000 2.377 115 Y HA 0.389 4.801 4.550 -0.230 0.000 0.339 115 Y C 0.035 176.038 175.900 0.173 0.000 1.011 115 Y CA -0.911 57.309 58.100 0.199 0.000 1.093 115 Y CB 1.282 39.824 38.460 0.136 0.000 1.201 115 Y HN 0.451 nan 8.280 nan 0.000 0.455 116 N N 3.348 122.202 118.700 0.257 0.000 2.531 116 N HA 0.136 4.738 4.740 -0.230 0.000 0.268 116 N C -1.278 174.299 175.510 0.112 0.000 1.023 116 N CA -0.722 52.418 53.050 0.150 0.000 0.896 116 N CB 2.081 40.661 38.487 0.155 0.000 1.233 116 N HN 0.529 nan 8.380 nan 0.000 0.512 117 K N 2.966 123.391 120.400 0.042 0.000 2.268 117 K HA 0.308 4.491 4.320 -0.230 0.000 0.276 117 K C -0.982 175.583 176.600 -0.058 0.000 1.080 117 K CA -0.345 55.950 56.287 0.014 0.000 0.910 117 K CB 0.548 33.048 32.500 0.001 0.000 1.163 117 K HN 0.200 nan 8.250 nan 0.000 0.465 118 V N 5.040 124.943 119.914 -0.018 0.000 2.513 118 V HA 0.511 4.493 4.120 -0.230 0.000 0.299 118 V C -0.164 175.917 176.094 -0.021 0.000 1.035 118 V CA -0.990 61.276 62.300 -0.058 0.000 0.889 118 V CB 1.581 33.414 31.823 0.016 0.000 0.988 118 V HN 0.683 nan 8.190 nan 0.000 0.440 119 R N 2.979 123.456 120.500 -0.039 0.000 2.670 119 R HA 0.629 4.831 4.340 -0.230 0.000 0.289 119 R C -1.596 174.745 176.300 0.068 0.000 0.965 119 R CA -0.654 55.446 56.100 -0.000 0.000 0.899 119 R CB 2.364 32.685 30.300 0.036 0.000 1.173 119 R HN 0.660 nan 8.270 nan 0.000 0.456 120 F N 2.659 122.484 119.950 -0.208 0.000 2.607 120 F HA 0.385 4.773 4.527 -0.231 0.000 0.322 120 F C -0.978 174.619 175.800 -0.339 0.000 1.176 120 F CA -0.428 57.499 58.000 -0.120 0.000 0.977 120 F CB 1.201 40.203 39.000 0.004 0.000 1.242 120 F HN 0.415 nan 8.300 nan 0.000 0.465 121 H N 3.574 122.566 119.070 -0.131 0.000 2.589 121 H HA 0.655 5.073 4.556 -0.230 0.000 0.351 121 H C -0.360 174.929 175.328 -0.066 0.000 1.074 121 H CA -0.972 55.069 56.048 -0.010 0.000 1.203 121 H CB 2.096 31.837 29.762 -0.035 0.000 1.558 121 H HN 0.837 nan 8.280 nan 0.000 0.522 122 G N 1.504 110.436 108.800 0.221 0.000 2.617 122 G HA2 0.533 4.355 3.960 -0.230 0.000 0.306 122 G HA3 0.533 4.355 3.960 -0.230 0.000 0.306 122 G C -0.586 174.436 174.900 0.202 0.000 1.360 122 G CA -0.567 44.686 45.100 0.255 0.000 0.983 122 G HN 0.493 nan 8.290 nan 0.000 0.496 123 V N -0.345 119.602 119.914 0.055 0.000 3.102 123 V HA 0.728 4.710 4.120 -0.230 0.000 0.312 123 V C 0.262 176.255 176.094 -0.169 0.000 1.135 123 V CA -1.188 61.113 62.300 0.002 0.000 1.022 123 V CB 1.854 33.672 31.823 -0.008 0.000 1.056 123 V HN 0.751 nan 8.190 nan 0.000 0.436 124 N N -0.714 117.939 118.700 -0.077 0.000 2.741 124 N HA -0.186 4.416 4.740 -0.230 0.000 0.250 124 N C -0.739 174.674 175.510 -0.163 0.000 1.115 124 N CA 1.116 54.102 53.050 -0.107 0.000 0.724 124 N CB -1.693 36.721 38.487 -0.122 0.000 1.090 124 N HN 0.745 nan 8.380 nan 0.000 0.558 125 F N 1.371 121.322 119.950 0.003 0.000 2.472 125 F HA 0.290 4.679 4.527 -0.231 0.000 0.364 125 F C -1.259 174.532 175.800 -0.015 0.000 1.090 125 F CA -1.731 56.257 58.000 -0.021 0.000 1.188 125 F CB 0.305 39.260 39.000 -0.074 0.000 1.105 125 F HN -0.132 nan 8.300 nan 0.000 0.536 126 P HA 0.080 nan 4.420 nan 0.000 0.268 126 P C 0.235 177.574 177.300 0.065 0.000 1.205 126 P CA -0.004 63.147 63.100 0.084 0.000 0.771 126 P CB 0.911 32.648 31.700 0.062 0.000 0.858 127 A N 3.375 126.221 122.820 0.042 0.000 1.948 127 A HA -0.202 3.980 4.320 -0.230 0.000 0.220 127 A C 1.466 179.047 177.584 -0.005 0.000 1.177 127 A CA 1.619 53.669 52.037 0.022 0.000 0.636 127 A CB -0.735 18.277 19.000 0.020 0.000 0.815 127 A HN 0.592 nan 8.150 nan 0.000 0.449 128 N N -0.244 118.451 118.700 -0.009 0.000 2.214 128 N HA 0.124 4.726 4.740 -0.230 0.000 0.214 128 N C 0.689 176.165 175.510 -0.056 0.000 1.132 128 N CA 0.577 53.608 53.050 -0.031 0.000 0.856 128 N CB 0.493 38.967 38.487 -0.021 0.000 1.020 128 N HN 0.410 nan 8.380 nan 0.000 0.509 129 G N 1.720 110.485 108.800 -0.059 0.000 2.599 129 G HA2 0.153 3.975 3.960 -0.230 0.000 0.264 129 G HA3 0.153 3.975 3.960 -0.230 0.000 0.264 129 G C -1.254 173.510 174.900 -0.227 0.000 1.200 129 G CA -0.765 44.261 45.100 -0.124 0.000 0.896 129 G HN -0.049 nan 8.290 nan 0.000 0.536 130 P HA -0.067 nan 4.420 nan 0.000 0.223 130 P C 1.790 178.854 177.300 -0.394 0.000 1.151 130 P CA 0.403 63.252 63.100 -0.419 0.000 0.787 130 P CB 0.191 31.529 31.700 -0.605 0.000 0.788 131 V N -0.020 119.635 119.914 -0.432 0.000 2.273 131 V HA -0.169 3.813 4.120 -0.230 0.000 0.242 131 V C 2.587 178.497 176.094 -0.307 0.000 1.035 131 V CA 1.662 63.701 62.300 -0.435 0.000 1.013 131 V CB -1.056 30.311 31.823 -0.760 0.000 0.652 131 V HN 0.013 nan 8.190 nan 0.000 0.452 132 M N -0.458 119.005 119.600 -0.229 0.000 2.296 132 M HA -0.054 4.288 4.480 -0.230 0.000 0.265 132 M C 1.902 178.128 176.300 -0.124 0.000 1.064 132 M CA 1.253 56.475 55.300 -0.130 0.000 1.109 132 M CB -1.047 31.518 32.600 -0.058 0.000 1.396 132 M HN 0.329 nan 8.290 nan 0.000 0.430 133 Q N 0.586 120.299 119.800 -0.145 0.000 2.360 133 Q HA 0.094 4.296 4.340 -0.230 0.000 0.202 133 Q C -0.040 175.873 176.000 -0.146 0.000 0.915 133 Q CA 0.060 55.786 55.803 -0.127 0.000 0.943 133 Q CB 0.110 28.779 28.738 -0.116 0.000 1.064 133 Q HN 0.468 nan 8.270 nan 0.000 0.511 134 K N 0.864 121.152 120.400 -0.187 0.000 3.257 134 K HA -0.164 4.018 4.320 -0.230 0.000 0.270 134 K C 0.249 176.742 176.600 -0.178 0.000 0.984 134 K CA 0.272 56.435 56.287 -0.208 0.000 0.739 134 K CB -0.504 31.876 32.500 -0.200 0.000 1.351 134 K HN -0.011 nan 8.250 nan 0.000 0.463 135 K N 0.108 120.393 120.400 -0.191 0.000 2.372 135 K HA 0.019 4.201 4.320 -0.230 0.000 0.200 135 K C 0.711 177.210 176.600 -0.168 0.000 1.022 135 K CA 0.481 56.671 56.287 -0.161 0.000 1.125 135 K CB 0.678 33.083 32.500 -0.159 0.000 0.855 135 K HN 0.556 nan 8.250 nan 0.000 0.524 136 T N -1.988 112.448 114.554 -0.197 0.000 2.910 136 T HA 0.402 4.614 4.350 -0.230 0.000 0.293 136 T C 1.311 175.922 174.700 -0.149 0.000 1.015 136 T CA -0.534 61.450 62.100 -0.194 0.000 1.094 136 T CB 1.241 69.961 68.868 -0.247 0.000 0.968 136 T HN -0.037 nan 8.240 nan 0.000 0.521 137 L N 0.697 121.845 121.223 -0.126 0.000 2.586 137 L HA 0.425 4.627 4.340 -0.230 0.000 0.204 137 L C 0.771 177.623 176.870 -0.029 0.000 1.053 137 L CA -0.076 54.728 54.840 -0.060 0.000 0.856 137 L CB 0.068 42.098 42.059 -0.047 0.000 1.192 137 L HN 0.865 nan 8.230 nan 0.000 0.484 138 K N -1.545 118.821 120.400 -0.057 0.000 2.625 138 K HA 0.195 4.377 4.320 -0.230 0.000 0.284 138 K C -2.096 174.491 176.600 -0.022 0.000 0.984 138 K CA -0.807 55.486 56.287 0.009 0.000 0.865 138 K CB 0.428 32.992 32.500 0.106 0.000 1.468 138 K HN -0.191 nan 8.250 nan 0.000 0.407 139 W N 2.282 123.664 121.300 0.136 0.000 2.216 139 W HA 0.173 4.696 4.660 -0.228 0.000 0.326 139 W C 0.445 177.044 176.519 0.134 0.000 1.319 139 W CA -0.112 57.314 57.345 0.136 0.000 1.213 139 W CB 0.699 30.227 29.460 0.113 0.000 1.171 139 W HN 0.322 nan 8.180 nan 0.000 0.557 140 E N 4.234 124.680 120.200 0.410 0.000 2.392 140 E HA 0.119 4.331 4.350 -0.230 0.000 0.259 140 E C -1.857 174.889 176.600 0.243 0.000 1.108 140 E CA -1.564 55.008 56.400 0.287 0.000 0.916 140 E CB -0.258 29.590 29.700 0.247 0.000 0.989 140 E HN 0.080 nan 8.360 nan 0.000 0.432 141 P HA -0.057 nan 4.420 nan 0.000 0.265 141 P C -0.419 176.948 177.300 0.112 0.000 1.187 141 P CA 0.303 63.485 63.100 0.136 0.000 0.766 141 P CB 0.552 32.314 31.700 0.104 0.000 0.820 142 S N 0.778 116.539 115.700 0.102 0.000 2.697 142 S HA 0.752 5.084 4.470 -0.230 0.000 0.289 142 S C -0.881 173.774 174.600 0.092 0.000 1.149 142 S CA -0.621 57.626 58.200 0.079 0.000 0.850 142 S CB 1.529 64.746 63.200 0.029 0.000 1.151 142 S HN 0.320 nan 8.310 nan 0.000 0.491 143 T N 1.193 115.791 114.554 0.072 0.000 2.949 143 T HA 0.420 4.632 4.350 -0.230 0.000 0.300 143 T C -1.155 173.566 174.700 0.035 0.000 0.988 143 T CA -0.462 61.675 62.100 0.061 0.000 0.993 143 T CB 1.292 70.196 68.868 0.061 0.000 0.984 143 T HN 0.736 nan 8.240 nan 0.000 0.442 144 E N 2.572 122.801 120.200 0.049 0.000 2.229 144 E HA 0.293 4.505 4.350 -0.230 0.000 0.283 144 E C -0.685 175.849 176.600 -0.109 0.000 1.030 144 E CA -0.751 55.652 56.400 0.006 0.000 0.836 144 E CB 0.496 30.262 29.700 0.109 0.000 1.068 144 E HN 0.161 nan 8.360 nan 0.000 0.401 145 K N 4.367 124.715 120.400 -0.088 0.000 2.262 145 K HA 0.260 4.442 4.320 -0.230 0.000 0.282 145 K C -0.505 176.010 176.600 -0.143 0.000 1.066 145 K CA -0.060 56.131 56.287 -0.161 0.000 0.901 145 K CB 0.809 33.305 32.500 -0.007 0.000 1.089 145 K HN 0.465 nan 8.250 nan 0.000 0.476 146 M N 4.895 124.223 119.600 -0.454 0.000 2.129 146 M HA 0.335 4.677 4.480 -0.230 0.000 0.348 146 M C -0.805 175.331 176.300 -0.274 0.000 1.116 146 M CA -0.737 54.307 55.300 -0.428 0.000 1.022 146 M CB 0.509 32.581 32.600 -0.880 0.000 1.599 146 M HN 0.627 nan 8.290 nan 0.000 0.449 147 Y N 0.081 120.266 120.300 -0.191 0.000 2.638 147 Y HA 0.769 5.190 4.550 -0.216 0.000 0.335 147 Y C -1.341 174.538 175.900 -0.035 0.000 1.155 147 Y CA -1.468 56.606 58.100 -0.044 0.000 1.046 147 Y CB 0.732 39.244 38.460 0.087 0.000 1.303 147 Y HN 0.223 nan 8.280 nan 0.000 0.460 148 V N 2.848 122.790 119.914 0.046 0.000 2.465 148 V HA 0.623 4.605 4.120 -0.230 0.000 0.279 148 V C -0.434 175.685 176.094 0.041 0.000 1.045 148 V CA -0.331 61.935 62.300 -0.057 0.000 0.938 148 V CB 0.975 32.784 31.823 -0.022 0.000 0.986 148 V HN 0.724 nan 8.190 nan 0.000 0.467 149 R N 3.633 124.096 120.500 -0.063 0.000 2.502 149 R HA 0.411 4.613 4.340 -0.230 0.000 0.300 149 R C -0.346 175.947 176.300 -0.012 0.000 0.984 149 R CA -0.442 55.674 56.100 0.027 0.000 0.882 149 R CB 0.602 30.943 30.300 0.069 0.000 1.180 149 R HN 0.701 nan 8.270 nan 0.000 0.444 150 D N 3.625 124.031 120.400 0.010 0.000 2.697 150 D HA -0.170 4.332 4.640 -0.230 0.000 0.235 150 D C 0.643 176.935 176.300 -0.013 0.000 1.167 150 D CA 2.359 56.359 54.000 0.000 0.000 0.656 150 D CB -0.996 39.804 40.800 0.000 0.000 1.025 150 D HN 1.056 nan 8.370 nan 0.000 0.419 151 G N -1.702 107.088 108.800 -0.018 0.000 2.155 151 G HA2 -0.245 3.577 3.960 -0.230 0.000 0.257 151 G HA3 -0.245 3.577 3.960 -0.230 0.000 0.257 151 G C 0.313 175.183 174.900 -0.050 0.000 0.983 151 G CA 0.436 45.521 45.100 -0.025 0.000 0.676 151 G HN 0.916 nan 8.290 nan 0.000 0.528 152 V N 0.724 120.591 119.914 -0.078 0.000 2.588 152 V HA 0.634 4.616 4.120 -0.230 0.000 0.304 152 V C 0.265 176.244 176.094 -0.191 0.000 1.042 152 V CA -1.029 61.206 62.300 -0.108 0.000 0.877 152 V CB 1.837 33.623 31.823 -0.062 0.000 0.996 152 V HN 0.428 nan 8.190 nan 0.000 0.425 153 L N 4.936 125.993 121.223 -0.276 0.000 2.462 153 L HA 0.471 4.673 4.340 -0.230 0.000 0.272 153 L C 0.205 176.991 176.870 -0.141 0.000 1.166 153 L CA 1.345 56.000 54.840 -0.308 0.000 0.880 153 L CB 0.632 42.343 42.059 -0.580 0.000 1.142 153 L HN 0.830 nan 8.230 nan 0.000 0.473 154 T N 4.139 118.507 114.554 -0.311 0.000 2.848 154 T HA 0.710 4.922 4.350 -0.230 0.000 0.285 154 T C -0.103 174.397 174.700 -0.335 0.000 0.995 154 T CA -0.377 61.487 62.100 -0.393 0.000 0.970 154 T CB 1.570 70.001 68.868 -0.730 0.000 0.976 154 T HN 0.832 nan 8.240 nan 0.000 0.441 155 G N 1.815 110.565 108.800 -0.083 0.000 2.487 155 G HA2 0.591 4.413 3.960 -0.230 0.000 0.314 155 G HA3 0.591 4.413 3.960 -0.230 0.000 0.314 155 G C -1.310 173.582 174.900 -0.013 0.000 1.267 155 G CA -0.588 44.523 45.100 0.020 0.000 0.937 155 G HN 0.540 nan 8.290 nan 0.000 0.481 156 D N 1.413 121.855 120.400 0.069 0.000 2.256 156 D HA 0.561 5.063 4.640 -0.230 0.000 0.246 156 D C 0.005 176.297 176.300 -0.013 0.000 1.042 156 D CA 0.056 54.081 54.000 0.042 0.000 0.841 156 D CB 2.350 43.231 40.800 0.134 0.000 1.223 156 D HN 0.304 nan 8.370 nan 0.000 0.470 157 I N 0.410 120.939 120.570 -0.067 0.000 2.569 157 I HA 0.189 4.221 4.170 -0.230 0.000 0.290 157 I C -0.092 175.974 176.117 -0.085 0.000 1.088 157 I CA -0.795 60.456 61.300 -0.082 0.000 1.047 157 I CB 2.253 40.167 38.000 -0.143 0.000 1.237 157 I HN -0.025 nan 8.210 nan 0.000 0.421 158 T N 7.129 121.652 114.554 -0.050 0.000 2.855 158 T HA 0.437 4.649 4.350 -0.230 0.000 0.290 158 T C 0.087 174.774 174.700 -0.021 0.000 0.941 158 T CA -0.088 61.989 62.100 -0.037 0.000 1.030 158 T CB -0.173 68.685 68.868 -0.017 0.000 0.935 158 T HN 0.364 nan 8.240 nan 0.000 0.564 159 M N 2.396 121.981 119.600 -0.024 0.000 2.528 159 M HA 0.744 5.086 4.480 -0.230 0.000 0.318 159 M C -0.119 176.308 176.300 0.212 0.000 1.195 159 M CA -0.956 54.385 55.300 0.068 0.000 1.000 159 M CB 1.876 34.435 32.600 -0.067 0.000 1.615 159 M HN 0.525 nan 8.290 nan 0.000 0.469 160 A N 2.429 125.473 122.820 0.373 0.000 2.437 160 A HA 0.699 4.881 4.320 -0.230 0.000 0.293 160 A C -1.384 176.441 177.584 0.402 0.000 1.038 160 A CA -0.671 51.572 52.037 0.344 0.000 0.708 160 A CB 1.101 20.234 19.000 0.222 0.000 1.251 160 A HN 0.828 nan 8.150 nan 0.000 0.409 161 L N 2.628 123.963 121.223 0.186 0.000 2.281 161 L HA 0.336 4.538 4.340 -0.230 0.000 0.285 161 L C 0.014 176.910 176.870 0.043 0.000 1.074 161 L CA -0.749 54.053 54.840 -0.064 0.000 0.817 161 L CB 1.259 43.152 42.059 -0.276 0.000 1.168 161 L HN 0.758 nan 8.230 nan 0.000 0.434 162 L N 5.275 126.478 121.223 -0.034 0.000 2.453 162 L HA 0.245 4.447 4.340 -0.230 0.000 0.272 162 L C -0.493 176.246 176.870 -0.219 0.000 1.182 162 L CA 0.784 55.453 54.840 -0.285 0.000 0.858 162 L CB 0.249 42.226 42.059 -0.136 0.000 1.120 162 L HN 0.396 nan 8.230 nan 0.000 0.474 163 L N 3.284 124.353 121.223 -0.258 0.000 2.303 163 L HA 0.475 4.677 4.340 -0.230 0.000 0.266 163 L C 0.164 176.954 176.870 -0.133 0.000 1.011 163 L CA -1.065 53.677 54.840 -0.163 0.000 0.818 163 L CB 1.443 43.423 42.059 -0.132 0.000 1.326 163 L HN 0.607 nan 8.230 nan 0.000 0.435 164 E N 0.538 120.677 120.200 -0.101 0.000 2.708 164 E HA 0.008 4.220 4.350 -0.230 0.000 0.260 164 E C 0.917 177.479 176.600 -0.064 0.000 0.937 164 E CA 1.153 57.510 56.400 -0.072 0.000 0.953 164 E CB 0.241 29.902 29.700 -0.064 0.000 0.915 164 E HN 0.792 nan 8.360 nan 0.000 0.487 165 G N 4.509 113.282 108.800 -0.046 0.000 2.159 165 G HA2 -0.351 3.471 3.960 -0.230 0.000 0.256 165 G HA3 -0.351 3.471 3.960 -0.230 0.000 0.256 165 G C 0.282 175.164 174.900 -0.031 0.000 0.977 165 G CA 0.181 45.263 45.100 -0.031 0.000 0.652 165 G HN 0.770 nan 8.290 nan 0.000 0.531 166 N N -1.651 117.011 118.700 -0.062 0.000 2.747 166 N HA -0.162 4.440 4.740 -0.230 0.000 0.249 166 N C 0.731 176.195 175.510 -0.077 0.000 1.107 166 N CA 1.645 54.648 53.050 -0.079 0.000 0.707 166 N CB -1.506 36.982 38.487 0.001 0.000 1.054 166 N HN 1.909 nan 8.380 nan 0.000 0.555 167 A N -0.510 122.250 122.820 -0.100 0.000 2.272 167 A HA 0.623 4.805 4.320 -0.230 0.000 0.275 167 A C 0.093 177.559 177.584 -0.197 0.000 1.096 167 A CA 0.086 52.099 52.037 -0.039 0.000 0.822 167 A CB 0.517 19.512 19.000 -0.008 0.000 1.088 167 A HN 0.406 nan 8.150 nan 0.000 0.495 168 H N -1.964 117.155 119.070 0.082 0.000 2.747 168 H HA 0.543 4.962 4.556 -0.227 0.000 0.371 168 H C -1.742 173.701 175.328 0.192 0.000 1.161 168 H CA -0.032 56.086 56.048 0.116 0.000 1.167 168 H CB 1.675 31.496 29.762 0.099 0.000 1.732 168 H HN 0.614 nan 8.280 nan 0.000 0.544 169 Y N 2.160 122.558 120.300 0.163 0.000 2.326 169 Y HA 0.406 4.820 4.550 -0.227 0.000 0.329 169 Y C -0.959 175.070 175.900 0.215 0.000 0.973 169 Y CA -0.994 57.196 58.100 0.150 0.000 1.162 169 Y CB 0.698 39.211 38.460 0.088 0.000 1.147 169 Y HN 0.502 nan 8.280 nan 0.000 0.456 170 R N 4.243 124.724 120.500 -0.033 0.000 2.410 170 R HA 0.500 4.702 4.340 -0.230 0.000 0.288 170 R C -1.108 175.069 176.300 -0.205 0.000 1.051 170 R CA -0.296 55.772 56.100 -0.053 0.000 1.021 170 R CB 1.200 31.499 30.300 -0.002 0.000 1.032 170 R HN 0.792 nan 8.270 nan 0.000 0.481 171 C N 2.607 121.820 119.300 -0.145 0.000 2.608 171 C HA 0.368 4.690 4.460 -0.230 0.000 0.325 171 C C -1.358 173.482 174.990 -0.250 0.000 1.147 171 C CA -0.705 58.093 59.018 -0.368 0.000 1.359 171 C CB 1.272 28.689 27.740 -0.538 0.000 1.912 171 C HN 0.687 nan 8.230 nan 0.000 0.466 172 D N 3.138 123.378 120.400 -0.268 0.000 2.233 172 D HA 0.394 4.896 4.640 -0.230 0.000 0.240 172 D C -0.462 175.702 176.300 -0.225 0.000 1.074 172 D CA 0.474 54.360 54.000 -0.191 0.000 0.838 172 D CB 2.066 42.788 40.800 -0.128 0.000 1.124 172 D HN 0.574 nan 8.370 nan 0.000 0.475 173 S N 2.631 118.204 115.700 -0.211 0.000 2.451 173 S HA 0.521 4.853 4.470 -0.230 0.000 0.301 173 S C -0.373 174.126 174.600 -0.168 0.000 1.116 173 S CA -0.843 57.221 58.200 -0.226 0.000 1.093 173 S CB 0.868 63.893 63.200 -0.292 0.000 1.017 173 S HN 0.428 nan 8.310 nan 0.000 0.482 174 R N 3.086 123.489 120.500 -0.161 0.000 2.476 174 R HA 0.532 4.734 4.340 -0.230 0.000 0.305 174 R C -1.360 174.820 176.300 -0.200 0.000 0.965 174 R CA -0.341 55.675 56.100 -0.140 0.000 0.867 174 R CB 1.413 31.661 30.300 -0.087 0.000 1.176 174 R HN 0.638 nan 8.270 nan 0.000 0.447 175 T N 2.913 117.302 114.554 -0.276 0.000 2.829 175 T HA 0.332 4.544 4.350 -0.230 0.000 0.280 175 T C -0.564 173.844 174.700 -0.486 0.000 0.999 175 T CA -0.669 61.157 62.100 -0.457 0.000 0.983 175 T CB 1.663 70.060 68.868 -0.785 0.000 0.968 175 T HN 0.657 nan 8.240 nan 0.000 0.446 176 T N 0.849 115.181 114.554 -0.371 0.000 2.771 176 T HA 0.652 4.864 4.350 -0.230 0.000 0.281 176 T C -1.092 173.505 174.700 -0.172 0.000 0.982 176 T CA -0.752 61.205 62.100 -0.239 0.000 0.978 176 T CB 0.369 69.179 68.868 -0.097 0.000 0.930 176 T HN 0.446 nan 8.240 nan 0.000 0.447 177 Y N 1.337 121.725 120.300 0.148 0.000 2.352 177 Y HA 0.593 5.003 4.550 -0.233 0.000 0.339 177 Y C 0.474 176.531 175.900 0.261 0.000 0.992 177 Y CA -1.077 57.223 58.100 0.335 0.000 1.100 177 Y CB 2.028 40.724 38.460 0.392 0.000 1.192 177 Y HN 0.536 nan 8.280 nan 0.000 0.458 178 K N 2.296 123.007 120.400 0.518 0.000 2.578 178 K HA 0.699 4.881 4.320 -0.230 0.000 0.250 178 K C -0.801 176.005 176.600 0.343 0.000 0.955 178 K CA -0.817 55.690 56.287 0.366 0.000 0.825 178 K CB 2.071 34.694 32.500 0.205 0.000 1.151 178 K HN 0.767 nan 8.250 nan 0.000 0.432 179 A N 2.159 125.122 122.820 0.238 0.000 2.483 179 A HA 0.018 4.200 4.320 -0.230 0.000 0.238 179 A C 1.237 178.826 177.584 0.008 0.000 1.070 179 A CA 0.096 52.117 52.037 -0.026 0.000 0.770 179 A CB 0.458 19.260 19.000 -0.330 0.000 1.008 179 A HN 0.842 nan 8.150 nan 0.000 0.497 180 K N 1.335 121.713 120.400 -0.037 0.000 2.062 180 K HA -0.080 4.102 4.320 -0.230 0.000 0.205 180 K C 0.806 177.382 176.600 -0.040 0.000 1.051 180 K CA 1.761 58.028 56.287 -0.033 0.000 0.941 180 K CB -0.041 32.426 32.500 -0.054 0.000 0.719 180 K HN 0.776 nan 8.250 nan 0.000 0.440 181 E N 1.396 121.553 120.200 -0.071 0.000 2.338 181 E HA 0.036 4.248 4.350 -0.230 0.000 0.272 181 E C -0.908 175.664 176.600 -0.047 0.000 1.029 181 E CA -0.328 56.036 56.400 -0.060 0.000 0.872 181 E CB 0.622 30.275 29.700 -0.077 0.000 1.015 181 E HN 0.116 nan 8.360 nan 0.000 0.417 182 K N 1.878 122.262 120.400 -0.026 0.000 2.355 182 K HA 0.173 4.355 4.320 -0.230 0.000 0.270 182 K C 0.688 177.276 176.600 -0.019 0.000 1.003 182 K CA 0.731 57.010 56.287 -0.013 0.000 0.957 182 K CB 0.583 33.079 32.500 -0.007 0.000 0.939 182 K HN 0.850 nan 8.250 nan 0.000 0.482 183 G N 0.565 109.361 108.800 -0.006 0.000 2.143 183 G HA2 -0.236 3.586 3.960 -0.230 0.000 0.248 183 G HA3 -0.236 3.586 3.960 -0.230 0.000 0.248 183 G C 0.074 174.964 174.900 -0.017 0.000 0.991 183 G CA -0.091 45.006 45.100 -0.006 0.000 0.689 183 G HN 0.392 nan 8.290 nan 0.000 0.522 184 V N 1.134 121.027 119.914 -0.035 0.000 2.521 184 V HA 0.207 4.189 4.120 -0.230 0.000 0.286 184 V C 1.235 177.347 176.094 0.031 0.000 1.034 184 V CA 0.274 62.524 62.300 -0.084 0.000 1.045 184 V CB 1.338 32.986 31.823 -0.291 0.000 0.974 184 V HN 0.467 nan 8.190 nan 0.000 0.480 185 K N 5.110 125.515 120.400 0.008 0.000 2.451 185 K HA 0.216 4.398 4.320 -0.230 0.000 0.280 185 K C -0.470 176.199 176.600 0.115 0.000 1.020 185 K CA -0.322 55.990 56.287 0.042 0.000 1.008 185 K CB 0.262 32.764 32.500 0.002 0.000 0.917 185 K HN 0.560 nan 8.250 nan 0.000 0.478 186 L N 7.406 128.665 121.223 0.060 0.000 2.349 186 L HA 0.295 4.497 4.340 -0.230 0.000 0.275 186 L C -1.621 175.228 176.870 -0.036 0.000 1.115 186 L CA -1.924 52.893 54.840 -0.039 0.000 0.820 186 L CB 0.714 42.715 42.059 -0.097 0.000 1.135 186 L HN 0.688 nan 8.230 nan 0.000 0.445 187 P HA 0.168 nan 4.420 nan 0.000 0.276 187 P C -0.139 177.195 177.300 0.057 0.000 1.252 187 P CA -0.385 62.710 63.100 -0.008 0.000 0.802 187 P CB 0.768 32.471 31.700 0.005 0.000 1.035 188 G N -0.316 108.544 108.800 0.101 0.000 2.621 188 G HA2 0.165 3.987 3.960 -0.230 0.000 0.271 188 G HA3 0.165 3.987 3.960 -0.230 0.000 0.271 188 G C -0.961 174.098 174.900 0.265 0.000 1.236 188 G CA -0.585 44.610 45.100 0.159 0.000 0.958 188 G HN 0.523 nan 8.290 nan 0.000 0.512 189 Y N 2.170 122.550 120.300 0.133 0.000 2.810 189 Y HA 0.234 4.774 4.550 -0.016 0.000 0.332 189 Y C 0.917 176.918 175.900 0.167 0.000 1.243 189 Y CA 0.709 58.878 58.100 0.115 0.000 1.537 189 Y CB 0.062 38.561 38.460 0.065 0.000 1.265 189 Y HN 0.729 nan 8.280 nan 0.000 0.572 190 H N 4.889 123.660 119.070 -0.500 0.000 2.933 190 H HA 0.525 4.941 4.556 -0.233 0.000 0.310 190 H C -1.947 173.034 175.328 -0.578 0.000 1.351 190 H CA -1.275 54.541 56.048 -0.386 0.000 1.137 190 H CB 0.765 30.421 29.762 -0.178 0.000 1.853 190 H HN 0.668 nan 8.280 nan 0.000 0.539 191 L N 1.016 121.977 121.223 -0.437 0.000 2.342 191 L HA 0.585 4.787 4.340 -0.230 0.000 0.271 191 L C -0.579 176.035 176.870 -0.426 0.000 1.008 191 L CA -1.385 53.139 54.840 -0.527 0.000 0.818 191 L CB 2.288 43.941 42.059 -0.676 0.000 1.296 191 L HN 0.317 nan 8.230 nan 0.000 0.427 192 V N 0.906 120.631 119.914 -0.314 0.000 2.409 192 V HA 0.236 4.218 4.120 -0.230 0.000 0.290 192 V C -0.774 175.143 176.094 -0.296 0.000 1.017 192 V CA -0.828 61.283 62.300 -0.315 0.000 0.841 192 V CB 1.559 33.166 31.823 -0.360 0.000 1.003 192 V HN 0.602 nan 8.190 nan 0.000 0.426 193 D N 3.562 123.858 120.400 -0.173 0.000 2.389 193 D HA 0.322 4.824 4.640 -0.230 0.000 0.247 193 D C -0.087 176.009 176.300 -0.339 0.000 1.128 193 D CA 0.456 54.375 54.000 -0.135 0.000 0.884 193 D CB 0.444 41.198 40.800 -0.077 0.000 1.194 193 D HN 0.496 nan 8.370 nan 0.000 0.441 194 H N 0.279 119.304 119.070 -0.074 0.000 2.717 194 H HA 0.454 4.871 4.556 -0.232 0.000 0.366 194 H C -0.879 174.430 175.328 -0.030 0.000 1.132 194 H CA -0.631 55.370 56.048 -0.078 0.000 1.180 194 H CB 2.070 31.778 29.762 -0.089 0.000 1.678 194 H HN 0.326 nan 8.280 nan 0.000 0.537 195 C N 4.874 124.255 119.300 0.135 0.000 2.551 195 C HA 0.604 4.926 4.460 -0.230 0.000 0.332 195 C C -0.547 174.551 174.990 0.180 0.000 1.139 195 C CA -0.483 58.632 59.018 0.162 0.000 1.328 195 C CB -0.324 27.519 27.740 0.172 0.000 1.903 195 C HN 0.800 nan 8.230 nan 0.000 0.459 196 I N 4.651 125.341 120.570 0.200 0.000 2.569 196 I HA 0.650 4.682 4.170 -0.230 0.000 0.296 196 I C -0.795 175.494 176.117 0.287 0.000 1.028 196 I CA 0.010 61.439 61.300 0.215 0.000 1.082 196 I CB 1.571 39.666 38.000 0.160 0.000 1.264 196 I HN 0.846 nan 8.210 nan 0.000 0.429 197 E N 7.229 127.609 120.200 0.300 0.000 2.304 197 E HA 0.369 4.581 4.350 -0.230 0.000 0.277 197 E C -1.533 175.217 176.600 0.251 0.000 0.898 197 E CA -0.675 55.891 56.400 0.275 0.000 0.764 197 E CB 1.869 31.724 29.700 0.257 0.000 1.216 197 E HN 0.577 nan 8.360 nan 0.000 0.419 198 I N 6.594 127.300 120.570 0.227 0.000 2.347 198 I HA 0.027 4.059 4.170 -0.230 0.000 0.294 198 I C 1.287 177.486 176.117 0.136 0.000 1.090 198 I CA 0.043 61.456 61.300 0.188 0.000 1.314 198 I CB 0.510 38.639 38.000 0.214 0.000 1.423 198 I HN 0.660 nan 8.210 nan 0.000 0.503 199 L N 4.935 126.212 121.223 0.090 0.000 2.109 199 L HA -0.048 4.154 4.340 -0.230 0.000 0.207 199 L C 0.887 177.747 176.870 -0.018 0.000 1.086 199 L CA 0.748 55.604 54.840 0.027 0.000 0.760 199 L CB -0.414 41.642 42.059 -0.004 0.000 0.910 199 L HN 0.763 nan 8.230 nan 0.000 0.437 200 S N -1.419 114.261 115.700 -0.033 0.000 2.567 200 S HA 0.589 4.921 4.470 -0.230 0.000 0.270 200 S C -1.097 173.417 174.600 -0.143 0.000 1.152 200 S CA -0.952 57.167 58.200 -0.136 0.000 0.835 200 S CB 1.972 65.080 63.200 -0.154 0.000 1.115 200 S HN 0.385 nan 8.310 nan 0.000 0.459 201 H N -1.511 117.380 119.070 -0.298 0.000 3.068 201 H HA 0.695 5.113 4.556 -0.230 0.000 0.342 201 H C -1.470 173.606 175.328 -0.420 0.000 1.284 201 H CA -0.790 54.985 56.048 -0.454 0.000 1.181 201 H CB 0.197 29.461 29.762 -0.830 0.000 1.898 201 H HN 0.653 nan 8.280 nan 0.000 0.540 202 D N 0.451 120.687 120.400 -0.273 0.000 2.398 202 D HA 0.083 4.585 4.640 -0.230 0.000 0.247 202 D C 1.191 177.396 176.300 -0.159 0.000 1.227 202 D CA -0.777 53.091 54.000 -0.220 0.000 0.980 202 D CB 1.092 41.803 40.800 -0.149 0.000 1.106 202 D HN 0.727 nan 8.370 nan 0.000 0.493 203 K N -0.780 119.552 120.400 -0.113 0.000 2.044 203 K HA -0.188 3.994 4.320 -0.230 0.000 0.210 203 K C 0.465 177.062 176.600 -0.005 0.000 1.049 203 K CA 1.588 57.845 56.287 -0.049 0.000 0.927 203 K CB -0.037 32.440 32.500 -0.038 0.000 0.713 203 K HN 0.367 nan 8.250 nan 0.000 0.443 204 D N -0.870 119.523 120.400 -0.011 0.000 2.328 204 D HA 0.009 4.511 4.640 -0.230 0.000 0.221 204 D C -0.492 175.874 176.300 0.110 0.000 1.072 204 D CA 0.121 54.150 54.000 0.047 0.000 0.850 204 D CB 0.184 40.988 40.800 0.006 0.000 0.922 204 D HN 0.225 nan 8.370 nan 0.000 0.516 205 Y N -0.096 120.118 120.300 -0.144 0.000 4.177 205 Y HA -0.288 4.124 4.550 -0.230 0.000 0.227 205 Y C 1.348 177.098 175.900 -0.250 0.000 1.154 205 Y CA 0.125 58.045 58.100 -0.300 0.000 1.887 205 Y CB -2.347 35.868 38.460 -0.408 0.000 1.594 205 Y HN 0.133 nan 8.280 nan 0.000 0.668 206 N N 0.469 119.140 118.700 -0.048 0.000 2.354 206 N HA -0.023 4.579 4.740 -0.230 0.000 0.179 206 N C 0.350 175.824 175.510 -0.060 0.000 1.021 206 N CA 1.087 54.124 53.050 -0.021 0.000 0.887 206 N CB 0.148 38.629 38.487 -0.009 0.000 0.974 206 N HN 0.459 nan 8.380 nan 0.000 0.437 207 K N 0.590 120.913 120.400 -0.127 0.000 2.426 207 K HA 0.533 4.715 4.320 -0.230 0.000 0.254 207 K C -1.296 175.169 176.600 -0.225 0.000 0.936 207 K CA -0.404 55.798 56.287 -0.143 0.000 0.801 207 K CB 2.988 35.422 32.500 -0.110 0.000 1.139 207 K HN -0.300 nan 8.250 nan 0.000 0.424 208 V N 2.844 122.615 119.914 -0.238 0.000 2.733 208 V HA 0.329 4.311 4.120 -0.230 0.000 0.306 208 V C -0.889 175.113 176.094 -0.153 0.000 1.084 208 V CA -0.957 61.179 62.300 -0.274 0.000 0.905 208 V CB 2.036 33.517 31.823 -0.570 0.000 1.010 208 V HN 0.627 nan 8.190 nan 0.000 0.424 209 K N 3.903 124.246 120.400 -0.095 0.000 2.293 209 K HA 0.682 4.864 4.320 -0.230 0.000 0.267 209 K C -1.528 175.086 176.600 0.023 0.000 1.010 209 K CA -0.566 55.696 56.287 -0.041 0.000 0.875 209 K CB 1.424 33.900 32.500 -0.040 0.000 1.106 209 K HN 0.521 nan 8.250 nan 0.000 0.450 210 L N 5.004 126.257 121.223 0.050 0.000 2.342 210 L HA 0.507 4.709 4.340 -0.230 0.000 0.271 210 L C -1.656 175.321 176.870 0.178 0.000 1.008 210 L CA -0.634 54.283 54.840 0.129 0.000 0.818 210 L CB 1.376 43.514 42.059 0.131 0.000 1.296 210 L HN 0.655 nan 8.230 nan 0.000 0.427 211 Y N 3.034 123.374 120.300 0.067 0.000 2.492 211 Y HA 0.606 5.018 4.550 -0.230 0.000 0.346 211 Y C -1.171 174.781 175.900 0.087 0.000 0.997 211 Y CA -0.542 57.589 58.100 0.051 0.000 1.025 211 Y CB 1.549 40.034 38.460 0.042 0.000 1.263 211 Y HN 0.718 nan 8.280 nan 0.000 0.454 212 E N 4.453 124.299 120.200 -0.591 0.000 2.314 212 E HA 0.244 4.456 4.350 -0.230 0.000 0.272 212 E C -2.054 174.219 176.600 -0.545 0.000 0.884 212 E CA -0.797 55.374 56.400 -0.381 0.000 0.753 212 E CB 1.744 31.372 29.700 -0.119 0.000 1.213 212 E HN 0.929 nan 8.360 nan 0.000 0.432 213 H N 1.645 120.537 119.070 -0.297 0.000 2.589 213 H HA 0.726 5.146 4.556 -0.227 0.000 0.351 213 H C -1.789 173.507 175.328 -0.053 0.000 1.074 213 H CA -0.666 55.296 56.048 -0.143 0.000 1.203 213 H CB 1.685 31.458 29.762 0.019 0.000 1.558 213 H HN 0.520 nan 8.280 nan 0.000 0.522 214 A N 4.629 127.431 122.820 -0.029 0.000 2.455 214 A HA 0.570 4.752 4.320 -0.230 0.000 0.300 214 A C -1.589 175.854 177.584 -0.235 0.000 1.040 214 A CA -0.533 51.357 52.037 -0.245 0.000 0.697 214 A CB 1.753 20.608 19.000 -0.242 0.000 1.265 214 A HN 0.407 nan 8.150 nan 0.000 0.407 215 V N 1.390 121.116 119.914 -0.314 0.000 2.623 215 V HA 0.701 4.683 4.120 -0.230 0.000 0.304 215 V C 0.417 176.374 176.094 -0.228 0.000 1.054 215 V CA -0.351 61.817 62.300 -0.220 0.000 0.882 215 V CB 1.587 33.306 31.823 -0.173 0.000 1.002 215 V HN 1.419 nan 8.190 nan 0.000 0.424 216 A N 3.991 126.591 122.820 -0.367 0.000 2.316 216 A HA 0.897 5.079 4.320 -0.230 0.000 0.284 216 A C -0.351 177.138 177.584 -0.159 0.000 1.115 216 A CA 0.025 51.796 52.037 -0.443 0.000 0.812 216 A CB 0.328 18.621 19.000 -1.178 0.000 1.064 216 A HN 1.422 nan 8.150 nan 0.000 0.489 217 H N -2.318 116.652 119.070 -0.165 0.000 2.948 217 H HA 0.581 5.001 4.556 -0.227 0.000 0.315 217 H C -0.168 175.187 175.328 0.045 0.000 1.360 217 H CA -0.119 55.900 56.048 -0.050 0.000 1.125 217 H CB 0.842 30.590 29.762 -0.023 0.000 1.844 217 H HN 0.183 nan 8.280 nan 0.000 0.529 218 S N -0.052 115.767 115.700 0.198 0.000 2.556 218 S HA 0.431 4.763 4.470 -0.230 0.000 0.216 218 S C 0.950 175.664 174.600 0.190 0.000 0.970 218 S CA 0.222 58.536 58.200 0.190 0.000 0.912 218 S CB -0.290 63.085 63.200 0.292 0.000 0.790 218 S HN 1.135 nan 8.310 nan 0.000 0.504 219 G N 1.554 110.535 108.800 0.302 0.000 2.796 219 G HA2 -0.226 3.596 3.960 -0.230 0.000 0.226 219 G HA3 -0.226 3.596 3.960 -0.230 0.000 0.226 219 G C -0.467 174.557 174.900 0.205 0.000 1.381 219 G CA -0.829 44.451 45.100 0.299 0.000 0.867 219 G HN 0.347 nan 8.290 nan 0.000 0.552 220 L N 1.443 122.748 121.223 0.138 0.000 2.467 220 L HA 0.255 4.457 4.340 -0.230 0.000 0.270 220 L C -0.101 176.809 176.870 0.067 0.000 1.205 220 L CA -0.698 54.192 54.840 0.082 0.000 0.828 220 L CB 0.578 42.671 42.059 0.056 0.000 1.101 220 L HN 0.633 nan 8.230 nan 0.000 0.479 221 P HA 0.032 nan 4.420 nan 0.000 0.255 221 P C 0.259 177.580 177.300 0.034 0.000 1.248 221 P CA 0.250 63.370 63.100 0.034 0.000 0.807 221 P CB 0.363 32.075 31.700 0.019 0.000 1.150 222 D N 0.596 121.026 120.400 0.049 0.000 2.103 222 D HA -0.077 4.425 4.640 -0.230 0.000 0.199 222 D C 1.076 177.408 176.300 0.054 0.000 0.978 222 D CA 0.774 54.798 54.000 0.040 0.000 0.829 222 D CB -0.730 40.092 40.800 0.038 0.000 0.981 222 D HN 0.311 nan 8.370 nan 0.000 0.464 223 N N 0.000 118.758 118.700 0.097 0.000 1.763 223 N HA 0.000 4.602 4.740 -0.230 0.000 0.220 223 N CA 0.000 53.092 53.050 0.069 0.000 0.885 223 N CB 0.000 38.530 38.487 0.071 0.000 1.341 223 N HN 0.000 nan 8.380 nan 0.000 0.667