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 3kwc_1_A DATA FIRST_RESID 4 DATA SEQUENCE QSYAAPPTPW SRDLAEPEIA PTAYVHSFSN LIGDVRIKDY VHIAPGTSIR DATA SEQUENCE ADEGTPFHIG SRTNIQDGVV IHGLQQGRVI GDDGQEYSVW IGDNVSITHM DATA SEQUENCE ALIHGPAYIG DGCFIGFRST VFNARVGAGC VVMMHVLIQD VEIPPGKYVP DATA SEQUENCE SGMVITTQQQ ADRLPNVEES DIHFAQHVVG INEALLSGYQ cAENIAcIAP DATA SEQUENCE IRNEL 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 4 Q HA 0.000 nan 4.340 nan 0.000 0.214 4 Q C 0.000 175.729 176.000 -0.452 0.000 1.003 4 Q CA 0.000 55.612 55.803 -0.319 0.000 1.022 4 Q CB 0.000 28.683 28.738 -0.092 0.000 1.108 5 S N 0.798 116.142 115.700 -0.593 0.000 2.472 5 S HA 0.774 5.240 4.470 -0.006 0.000 0.303 5 S C -1.477 172.742 174.600 -0.635 0.000 1.099 5 S CA -0.173 57.765 58.200 -0.438 0.000 1.077 5 S CB 0.557 63.608 63.200 -0.248 0.000 1.031 5 S HN 0.351 nan 8.310 nan 0.000 0.487 6 Y N 0.572 120.844 120.300 -0.047 0.000 2.553 6 Y HA 0.639 5.185 4.550 -0.005 0.000 0.347 6 Y C 0.311 176.184 175.900 -0.046 0.000 1.019 6 Y CA -1.100 56.974 58.100 -0.044 0.000 1.032 6 Y CB 1.289 39.725 38.460 -0.041 0.000 1.284 6 Y HN 0.704 nan 8.280 nan 0.000 0.466 7 A N 1.316 124.212 122.820 0.126 0.000 2.386 7 A HA 0.671 4.987 4.320 -0.006 0.000 0.248 7 A C 0.180 177.784 177.584 0.033 0.000 1.082 7 A CA -0.059 52.006 52.037 0.046 0.000 0.789 7 A CB -0.209 18.804 19.000 0.022 0.000 1.025 7 A HN 0.929 nan 8.150 nan 0.000 0.490 8 A N 2.745 125.562 122.820 -0.004 0.000 2.483 8 A HA 0.533 4.849 4.320 -0.006 0.000 0.238 8 A C -1.993 175.569 177.584 -0.036 0.000 1.070 8 A CA -0.850 51.176 52.037 -0.019 0.000 0.770 8 A CB -0.508 18.473 19.000 -0.032 0.000 1.008 8 A HN 0.689 nan 8.150 nan 0.000 0.497 9 P HA 0.325 nan 4.420 nan 0.000 0.281 9 P C -2.814 174.401 177.300 -0.141 0.000 1.249 9 P CA -1.628 61.422 63.100 -0.083 0.000 0.810 9 P CB 0.273 31.926 31.700 -0.078 0.000 1.008 10 P HA 0.147 nan 4.420 nan 0.000 0.276 10 P C -0.356 176.762 177.300 -0.302 0.000 1.235 10 P CA 0.368 63.349 63.100 -0.198 0.000 0.772 10 P CB 0.409 32.027 31.700 -0.138 0.000 0.871 11 T N -0.464 113.810 114.554 -0.467 0.000 2.812 11 T HA 0.460 4.807 4.350 -0.006 0.000 0.294 11 T C -2.329 172.004 174.700 -0.612 0.000 1.159 11 T CA -1.888 59.761 62.100 -0.750 0.000 1.008 11 T CB 0.931 68.821 68.868 -1.630 0.000 1.289 11 T HN -0.045 nan 8.240 nan 0.000 0.514 12 P HA 0.043 nan 4.420 nan 0.000 0.221 12 P C 0.577 177.866 177.300 -0.018 0.000 1.145 12 P CA 0.938 63.943 63.100 -0.158 0.000 0.795 12 P CB -0.137 31.587 31.700 0.038 0.000 0.775 13 W N -3.056 118.243 121.300 -0.001 0.000 3.103 13 W HA 0.548 5.205 4.660 -0.006 0.000 0.325 13 W C -0.010 176.503 176.519 -0.010 0.000 1.170 13 W CA -0.259 57.084 57.345 -0.003 0.000 1.712 13 W CB -0.195 29.266 29.460 0.001 0.000 1.068 13 W HN -0.268 nan 8.180 nan 0.000 0.592 14 S N 0.823 116.346 115.700 -0.294 0.000 2.536 14 S HA 0.548 5.014 4.470 -0.006 0.000 0.271 14 S C -0.087 174.406 174.600 -0.178 0.000 1.134 14 S CA -0.690 57.416 58.200 -0.157 0.000 0.897 14 S CB 1.437 64.570 63.200 -0.111 0.000 1.094 14 S HN 0.214 nan 8.310 nan 0.000 0.473 15 R N 0.905 121.347 120.500 -0.097 0.000 2.519 15 R HA 0.131 4.468 4.340 -0.006 0.000 0.375 15 R C -0.081 176.184 176.300 -0.058 0.000 0.926 15 R CA 0.205 56.253 56.100 -0.086 0.000 1.166 15 R CB 0.381 30.639 30.300 -0.070 0.000 1.626 15 R HN 0.684 nan 8.270 nan 0.000 0.529 16 D N 0.426 120.798 120.400 -0.047 0.000 2.350 16 D HA -0.038 4.598 4.640 -0.006 0.000 0.213 16 D C 0.609 176.889 176.300 -0.034 0.000 1.031 16 D CA 0.031 54.011 54.000 -0.034 0.000 0.861 16 D CB 0.018 40.804 40.800 -0.024 0.000 0.926 16 D HN 0.129 nan 8.370 nan 0.000 0.520 17 L N -0.757 120.440 121.223 -0.043 0.000 3.739 17 L HA -0.214 4.123 4.340 -0.006 0.000 0.442 17 L C 0.431 177.285 176.870 -0.027 0.000 1.241 17 L CA 0.015 54.833 54.840 -0.037 0.000 0.819 17 L CB -2.388 39.651 42.059 -0.033 0.000 1.679 17 L HN 0.204 nan 8.230 nan 0.000 0.889 18 A N 0.545 123.347 122.820 -0.030 0.000 2.407 18 A HA 0.543 4.859 4.320 -0.006 0.000 0.248 18 A C 0.586 178.153 177.584 -0.029 0.000 1.082 18 A CA 0.108 52.127 52.037 -0.029 0.000 0.785 18 A CB 0.413 19.393 19.000 -0.034 0.000 1.020 18 A HN 0.512 nan 8.150 nan 0.000 0.489 19 E N 1.490 121.673 120.200 -0.028 0.000 2.244 19 E HA 0.436 4.782 4.350 -0.006 0.000 0.266 19 E C -2.692 173.885 176.600 -0.039 0.000 0.914 19 E CA -2.105 54.276 56.400 -0.032 0.000 0.794 19 E CB 1.162 30.841 29.700 -0.034 0.000 1.210 19 E HN 0.409 nan 8.360 nan 0.000 0.414 20 P HA -0.056 nan 4.420 nan 0.000 0.265 20 P C -1.053 176.220 177.300 -0.046 0.000 1.187 20 P CA 0.431 63.503 63.100 -0.048 0.000 0.766 20 P CB 0.392 32.057 31.700 -0.058 0.000 0.820 21 E N 2.891 123.070 120.200 -0.036 0.000 2.055 21 E HA 0.320 4.667 4.350 -0.006 0.000 0.274 21 E C -0.334 176.235 176.600 -0.052 0.000 0.949 21 E CA -0.321 56.057 56.400 -0.037 0.000 0.775 21 E CB 0.584 30.274 29.700 -0.017 0.000 1.097 21 E HN 0.381 nan 8.360 nan 0.000 0.404 22 I N 2.472 123.005 120.570 -0.062 0.000 2.339 22 I HA 0.325 4.491 4.170 -0.006 0.000 0.290 22 I C 0.428 176.500 176.117 -0.075 0.000 0.994 22 I CA -0.944 60.311 61.300 -0.074 0.000 1.191 22 I CB 1.522 39.472 38.000 -0.083 0.000 1.343 22 I HN 0.456 nan 8.210 nan 0.000 0.458 23 A N 9.241 132.009 122.820 -0.087 0.000 2.511 23 A HA 0.236 4.553 4.320 -0.006 0.000 0.242 23 A C -1.174 176.352 177.584 -0.096 0.000 1.069 23 A CA -0.874 51.102 52.037 -0.101 0.000 0.763 23 A CB -0.289 18.628 19.000 -0.139 0.000 1.001 23 A HN 0.646 nan 8.150 nan 0.000 0.498 24 P HA -0.157 nan 4.420 nan 0.000 0.221 24 P C 1.187 178.446 177.300 -0.068 0.000 1.145 24 P CA 1.913 64.974 63.100 -0.066 0.000 0.795 24 P CB -0.244 31.423 31.700 -0.055 0.000 0.775 25 T N -3.762 110.707 114.554 -0.142 0.000 3.129 25 T HA 0.372 4.718 4.350 -0.006 0.000 0.251 25 T C 0.991 175.639 174.700 -0.086 0.000 1.117 25 T CA -0.089 61.903 62.100 -0.180 0.000 1.034 25 T CB -0.415 68.118 68.868 -0.558 0.000 0.968 25 T HN 0.067 nan 8.240 nan 0.000 0.526 26 A N 0.854 123.640 122.820 -0.057 0.000 2.304 26 A HA 0.604 4.920 4.320 -0.006 0.000 0.271 26 A C -0.891 176.763 177.584 0.117 0.000 1.091 26 A CA -0.710 51.343 52.037 0.027 0.000 0.812 26 A CB 0.232 19.216 19.000 -0.026 0.000 1.056 26 A HN 0.575 nan 8.150 nan 0.000 0.489 27 Y N 1.146 121.480 120.300 0.058 0.000 2.338 27 Y HA 0.515 5.063 4.550 -0.003 0.000 0.333 27 Y C -0.974 174.959 175.900 0.055 0.000 0.968 27 Y CA -0.603 57.529 58.100 0.053 0.000 1.123 27 Y CB 1.739 40.253 38.460 0.089 0.000 1.165 27 Y HN 0.424 nan 8.280 nan 0.000 0.452 28 V N 6.382 125.919 119.914 -0.630 0.000 2.384 28 V HA 0.249 4.366 4.120 -0.006 0.000 0.287 28 V C -0.052 175.624 176.094 -0.696 0.000 1.020 28 V CA -0.801 61.227 62.300 -0.453 0.000 0.850 28 V CB 0.897 32.554 31.823 -0.277 0.000 0.987 28 V HN 0.758 nan 8.190 nan 0.000 0.436 29 H N 2.427 121.261 119.070 -0.393 0.000 2.848 29 H HA 0.029 4.581 4.556 -0.006 0.000 0.341 29 H C 1.394 176.634 175.328 -0.146 0.000 1.060 29 H CA 0.578 56.493 56.048 -0.222 0.000 1.444 29 H CB 1.367 31.080 29.762 -0.081 0.000 1.446 29 H HN 0.742 nan 8.280 nan 0.000 0.583 30 S N 3.108 118.808 115.700 -0.000 0.000 2.372 30 S HA -0.235 4.231 4.470 -0.006 0.000 0.227 30 S C 0.937 175.606 174.600 0.115 0.000 1.044 30 S CA 1.036 59.257 58.200 0.034 0.000 1.050 30 S CB -0.197 63.045 63.200 0.070 0.000 0.901 30 S HN 0.457 nan 8.310 nan 0.000 0.447 31 F N 3.245 123.205 119.950 0.016 0.000 2.661 31 F HA 0.421 4.940 4.527 -0.013 0.000 0.356 31 F C 0.176 175.971 175.800 -0.007 0.000 1.244 31 F CA -0.000 58.004 58.000 0.007 0.000 1.290 31 F CB -0.397 38.610 39.000 0.012 0.000 1.677 31 F HN 0.174 nan 8.300 nan 0.000 0.649 32 S N 2.306 117.910 115.700 -0.160 0.000 2.611 32 S HA 0.501 4.967 4.470 -0.006 0.000 0.268 32 S C -1.630 172.892 174.600 -0.129 0.000 1.156 32 S CA -1.163 56.937 58.200 -0.166 0.000 0.817 32 S CB 1.695 64.847 63.200 -0.080 0.000 1.122 32 S HN 0.339 nan 8.310 nan 0.000 0.466 33 N N -0.358 118.288 118.700 -0.090 0.000 2.371 33 N HA 0.722 5.458 4.740 -0.006 0.000 0.291 33 N C -2.166 173.354 175.510 0.017 0.000 1.053 33 N CA -0.403 52.641 53.050 -0.010 0.000 0.870 33 N CB 1.355 39.837 38.487 -0.007 0.000 1.503 33 N HN 0.597 nan 8.380 nan 0.000 0.485 34 L N 3.931 125.180 121.223 0.043 0.000 2.356 34 L HA 0.627 4.963 4.340 -0.006 0.000 0.277 34 L C -0.991 175.930 176.870 0.085 0.000 0.996 34 L CA -0.429 54.430 54.840 0.033 0.000 0.822 34 L CB 1.460 43.502 42.059 -0.029 0.000 1.256 34 L HN 0.567 nan 8.230 nan 0.000 0.413 35 I N 2.801 123.412 120.570 0.068 0.000 2.533 35 I HA 0.762 4.928 4.170 -0.006 0.000 0.290 35 I C 0.578 176.680 176.117 -0.025 0.000 1.056 35 I CA -0.428 60.913 61.300 0.068 0.000 1.057 35 I CB 1.828 39.870 38.000 0.070 0.000 1.240 35 I HN 0.707 nan 8.210 nan 0.000 0.423 36 G N 4.959 113.741 108.800 -0.030 0.000 2.587 36 G HA2 -0.219 3.737 3.960 -0.006 0.000 0.212 36 G HA3 -0.219 3.737 3.960 -0.006 0.000 0.212 36 G C -0.485 174.349 174.900 -0.110 0.000 1.327 36 G CA -0.523 44.525 45.100 -0.085 0.000 0.898 36 G HN 0.686 nan 8.290 nan 0.000 0.551 37 D N 0.721 121.035 120.400 -0.142 0.000 2.600 37 D HA 0.392 5.029 4.640 -0.006 0.000 0.226 37 D C 0.513 176.751 176.300 -0.104 0.000 1.119 37 D CA 0.144 54.086 54.000 -0.098 0.000 1.051 37 D CB -0.267 40.491 40.800 -0.070 0.000 1.106 37 D HN 0.517 nan 8.370 nan 0.000 0.491 38 V N 4.199 124.071 119.914 -0.070 0.000 2.328 38 V HA 0.362 4.478 4.120 -0.006 0.000 0.278 38 V C 0.571 176.671 176.094 0.011 0.000 1.021 38 V CA -0.774 61.528 62.300 0.002 0.000 0.838 38 V CB 1.247 33.080 31.823 0.016 0.000 0.999 38 V HN 0.178 nan 8.190 nan 0.000 0.447 39 R N 5.341 125.863 120.500 0.037 0.000 2.233 39 R HA 0.591 4.927 4.340 -0.006 0.000 0.334 39 R C -0.921 175.296 176.300 -0.139 0.000 1.037 39 R CA -0.284 55.810 56.100 -0.009 0.000 0.920 39 R CB 1.137 31.493 30.300 0.093 0.000 1.137 39 R HN 0.617 nan 8.270 nan 0.000 0.492 40 I N 4.042 124.534 120.570 -0.130 0.000 2.330 40 I HA 0.216 4.383 4.170 -0.006 0.000 0.289 40 I C 0.288 176.304 176.117 -0.168 0.000 1.001 40 I CA -0.673 60.526 61.300 -0.169 0.000 1.193 40 I CB 0.902 38.835 38.000 -0.111 0.000 1.345 40 I HN 0.278 nan 8.210 nan 0.000 0.461 41 K N 4.157 124.424 120.400 -0.221 0.000 2.488 41 K HA 0.315 4.632 4.320 -0.006 0.000 0.255 41 K C -0.250 176.267 176.600 -0.138 0.000 1.036 41 K CA -0.712 55.473 56.287 -0.170 0.000 0.990 41 K CB 0.473 32.860 32.500 -0.189 0.000 1.304 41 K HN 0.404 nan 8.250 nan 0.000 0.505 42 D N 0.594 120.910 120.400 -0.140 0.000 2.443 42 D HA -0.032 4.605 4.640 -0.006 0.000 0.239 42 D C -0.164 176.064 176.300 -0.121 0.000 1.136 42 D CA 0.640 54.478 54.000 -0.270 0.000 0.879 42 D CB 0.128 40.712 40.800 -0.361 0.000 1.195 42 D HN 0.362 nan 8.370 nan 0.000 0.443 43 Y N -1.644 118.657 120.300 0.002 0.000 3.589 43 Y HA -0.244 4.303 4.550 -0.005 0.000 0.218 43 Y C 0.016 175.931 175.900 0.026 0.000 1.234 43 Y CA -0.078 58.032 58.100 0.017 0.000 1.576 43 Y CB -2.110 36.354 38.460 0.006 0.000 1.487 43 Y HN 0.082 nan 8.280 nan 0.000 0.616 44 V N 0.834 120.811 119.914 0.104 0.000 2.509 44 V HA 0.219 4.335 4.120 -0.006 0.000 0.284 44 V C 0.537 176.738 176.094 0.178 0.000 1.047 44 V CA -0.614 61.738 62.300 0.088 0.000 0.952 44 V CB 1.569 33.386 31.823 -0.011 0.000 0.988 44 V HN 0.436 nan 8.190 nan 0.000 0.469 45 H N 5.442 124.556 119.070 0.072 0.000 2.551 45 H HA 0.534 5.086 4.556 -0.007 0.000 0.321 45 H C -1.108 174.270 175.328 0.084 0.000 1.028 45 H CA -0.818 55.307 56.048 0.128 0.000 1.215 45 H CB 1.171 31.022 29.762 0.149 0.000 1.414 45 H HN 0.529 nan 8.280 nan 0.000 0.480 46 I N 5.077 125.599 120.570 -0.079 0.000 2.354 46 I HA 0.310 4.476 4.170 -0.006 0.000 0.286 46 I C 0.283 176.283 176.117 -0.195 0.000 1.007 46 I CA -0.499 60.706 61.300 -0.158 0.000 1.167 46 I CB 1.338 39.285 38.000 -0.089 0.000 1.320 46 I HN 0.547 nan 8.210 nan 0.000 0.458 47 A N 8.358 130.975 122.820 -0.337 0.000 2.257 47 A HA 0.729 5.045 4.320 -0.006 0.000 0.289 47 A C -2.516 174.913 177.584 -0.259 0.000 1.095 47 A CA -1.517 50.247 52.037 -0.455 0.000 0.836 47 A CB -0.049 18.700 19.000 -0.419 0.000 1.111 47 A HN 0.389 nan 8.150 nan 0.000 0.497 48 P HA 0.317 nan 4.420 nan 0.000 0.268 48 P C 0.836 178.183 177.300 0.080 0.000 1.205 48 P CA 1.713 64.823 63.100 0.016 0.000 0.771 48 P CB 0.707 32.443 31.700 0.059 0.000 0.858 49 G N 0.965 109.827 108.800 0.103 0.000 2.195 49 G HA2 -0.207 3.749 3.960 -0.006 0.000 0.246 49 G HA3 -0.207 3.749 3.960 -0.006 0.000 0.246 49 G C 0.323 175.174 174.900 -0.082 0.000 0.984 49 G CA -0.023 45.078 45.100 0.001 0.000 0.633 49 G HN 0.611 nan 8.290 nan 0.000 0.525 50 T N 1.055 115.559 114.554 -0.083 0.000 2.907 50 T HA 0.506 4.853 4.350 -0.006 0.000 0.298 50 T C 0.240 174.892 174.700 -0.079 0.000 1.017 50 T CA 1.024 63.079 62.100 -0.076 0.000 1.118 50 T CB 1.542 70.365 68.868 -0.076 0.000 0.948 50 T HN 0.552 nan 8.240 nan 0.000 0.531 51 S N 3.191 118.859 115.700 -0.054 0.000 2.640 51 S HA 0.586 5.052 4.470 -0.006 0.000 0.320 51 S C -0.673 173.940 174.600 0.021 0.000 1.097 51 S CA -0.797 57.386 58.200 -0.029 0.000 1.092 51 S CB -0.044 63.130 63.200 -0.043 0.000 0.988 51 S HN 0.557 nan 8.310 nan 0.000 0.470 52 I N 4.970 125.575 120.570 0.058 0.000 2.382 52 I HA 0.508 4.675 4.170 -0.006 0.000 0.286 52 I C 0.013 176.244 176.117 0.191 0.000 1.002 52 I CA -0.542 60.850 61.300 0.153 0.000 1.135 52 I CB 1.641 39.721 38.000 0.133 0.000 1.288 52 I HN 0.476 nan 8.210 nan 0.000 0.448 53 R N 5.433 126.120 120.500 0.312 0.000 2.521 53 R HA 0.609 4.945 4.340 -0.006 0.000 0.295 53 R C -0.746 175.656 176.300 0.172 0.000 1.183 53 R CA -0.351 55.882 56.100 0.221 0.000 0.957 53 R CB 1.441 31.876 30.300 0.225 0.000 1.171 53 R HN 0.733 nan 8.270 nan 0.000 0.494 54 A N 3.824 126.505 122.820 -0.232 0.000 3.293 54 A HA 0.139 4.456 4.320 -0.006 0.000 0.282 54 A C 0.111 177.566 177.584 -0.214 0.000 1.394 54 A CA -0.476 51.171 52.037 -0.651 0.000 1.118 54 A CB -0.137 18.202 19.000 -1.101 0.000 1.133 54 A HN 0.864 nan 8.150 nan 0.000 0.627 55 D N -1.156 119.243 120.400 -0.001 0.000 2.392 55 D HA -0.014 4.623 4.640 -0.006 0.000 0.206 55 D C 0.990 177.478 176.300 0.313 0.000 1.046 55 D CA 0.640 54.718 54.000 0.130 0.000 0.865 55 D CB 0.168 41.061 40.800 0.154 0.000 0.969 55 D HN 0.571 nan 8.370 nan 0.000 0.509 56 E N 0.619 120.926 120.200 0.178 0.000 2.587 56 E HA 0.280 4.626 4.350 -0.006 0.000 0.260 56 E C 0.855 177.415 176.600 -0.067 0.000 0.928 56 E CA -0.010 56.441 56.400 0.086 0.000 1.084 56 E CB -0.025 29.630 29.700 -0.076 0.000 2.100 56 E HN 0.109 nan 8.360 nan 0.000 0.551 57 G N 0.226 108.944 108.800 -0.137 0.000 2.432 57 G HA2 0.339 4.296 3.960 -0.006 0.000 0.239 57 G HA3 0.339 4.296 3.960 -0.006 0.000 0.239 57 G C -0.478 174.444 174.900 0.036 0.000 1.291 57 G CA 0.588 45.678 45.100 -0.017 0.000 0.863 57 G HN 0.213 nan 8.290 nan 0.000 0.560 58 T N 2.525 117.111 114.554 0.053 0.000 2.893 58 T HA 0.599 4.946 4.350 -0.006 0.000 0.337 58 T C -2.896 171.830 174.700 0.044 0.000 1.587 58 T CA -0.901 61.182 62.100 -0.028 0.000 1.066 58 T CB 2.225 71.037 68.868 -0.092 0.000 1.414 58 T HN 0.427 nan 8.240 nan 0.000 0.488 59 P HA 0.592 nan 4.420 nan 0.000 0.279 59 P C -1.171 176.427 177.300 0.498 0.000 1.276 59 P CA -0.561 62.599 63.100 0.099 0.000 0.801 59 P CB 0.526 32.267 31.700 0.067 0.000 1.127 60 F N -0.663 119.430 119.950 0.239 0.000 2.492 60 F HA 0.428 4.952 4.527 -0.006 0.000 0.327 60 F C 0.626 176.556 175.800 0.217 0.000 1.079 60 F CA -0.926 57.202 58.000 0.215 0.000 0.967 60 F CB 0.621 39.660 39.000 0.065 0.000 1.169 60 F HN 0.439 nan 8.300 nan 0.000 0.472 61 H N 2.305 121.425 119.070 0.083 0.000 2.609 61 H HA 0.713 5.266 4.556 -0.005 0.000 0.344 61 H C -1.617 173.447 175.328 -0.440 0.000 1.040 61 H CA -0.525 55.359 56.048 -0.275 0.000 1.216 61 H CB 1.233 30.532 29.762 -0.772 0.000 1.529 61 H HN 0.518 nan 8.280 nan 0.000 0.519 62 I N 5.166 125.312 120.570 -0.707 0.000 2.410 62 I HA 0.368 4.534 4.170 -0.006 0.000 0.286 62 I C 0.843 176.522 176.117 -0.730 0.000 1.009 62 I CA -0.812 60.149 61.300 -0.566 0.000 1.111 62 I CB 1.730 39.555 38.000 -0.292 0.000 1.262 62 I HN 0.778 nan 8.210 nan 0.000 0.443 63 G N 3.553 112.009 108.800 -0.574 0.000 2.616 63 G HA2 0.312 4.269 3.960 -0.006 0.000 0.268 63 G HA3 0.312 4.269 3.960 -0.006 0.000 0.268 63 G C 0.127 174.910 174.900 -0.194 0.000 1.213 63 G CA -0.409 44.463 45.100 -0.380 0.000 0.926 63 G HN 0.692 nan 8.290 nan 0.000 0.523 64 S N -0.885 114.764 115.700 -0.085 0.000 2.549 64 S HA 0.230 4.697 4.470 -0.006 0.000 0.283 64 S C 0.803 175.428 174.600 0.041 0.000 1.320 64 S CA 0.003 58.205 58.200 0.003 0.000 1.058 64 S CB 0.623 63.860 63.200 0.062 0.000 0.882 64 S HN 0.810 nan 8.310 nan 0.000 0.498 65 R N -0.389 120.168 120.500 0.094 0.000 3.776 65 R HA -0.119 4.217 4.340 -0.006 0.000 0.312 65 R C -0.578 175.742 176.300 0.034 0.000 1.181 65 R CA 1.048 57.197 56.100 0.083 0.000 0.836 65 R CB -2.812 27.519 30.300 0.051 0.000 1.324 65 R HN 0.767 nan 8.270 nan 0.000 0.501 66 T N 1.380 115.938 114.554 0.008 0.000 2.875 66 T HA 0.359 4.705 4.350 -0.006 0.000 0.284 66 T C 0.168 174.869 174.700 0.002 0.000 0.995 66 T CA -0.679 61.407 62.100 -0.023 0.000 1.060 66 T CB 1.153 69.970 68.868 -0.085 0.000 0.967 66 T HN 0.389 nan 8.240 nan 0.000 0.476 67 N N 1.993 120.691 118.700 -0.004 0.000 2.361 67 N HA 0.551 5.287 4.740 -0.006 0.000 0.302 67 N C -1.193 174.279 175.510 -0.064 0.000 1.074 67 N CA -0.868 52.190 53.050 0.012 0.000 0.850 67 N CB 1.013 39.542 38.487 0.069 0.000 1.228 67 N HN 0.253 nan 8.380 nan 0.000 0.491 68 I N 1.161 121.675 120.570 -0.092 0.000 2.411 68 I HA 0.269 4.435 4.170 -0.006 0.000 0.284 68 I C 0.101 176.118 176.117 -0.167 0.000 1.012 68 I CA -0.419 60.806 61.300 -0.126 0.000 1.119 68 I CB 0.751 38.684 38.000 -0.112 0.000 1.261 68 I HN 0.698 nan 8.210 nan 0.000 0.448 69 Q N 3.126 122.820 119.800 -0.176 0.000 2.173 69 Q HA 0.297 4.633 4.340 -0.006 0.000 0.186 69 Q C -0.696 175.230 176.000 -0.124 0.000 1.018 69 Q CA -0.845 54.832 55.803 -0.209 0.000 1.064 69 Q CB 0.867 29.369 28.738 -0.393 0.000 1.130 69 Q HN 0.460 nan 8.270 nan 0.000 0.553 70 D N -0.296 120.094 120.400 -0.018 0.000 2.424 70 D HA 0.288 4.925 4.640 -0.006 0.000 0.244 70 D C 0.659 176.973 176.300 0.023 0.000 1.134 70 D CA 1.036 55.050 54.000 0.023 0.000 0.881 70 D CB 0.357 41.205 40.800 0.080 0.000 1.191 70 D HN 0.773 nan 8.370 nan 0.000 0.445 71 G N 0.755 109.555 108.800 -0.000 0.000 2.155 71 G HA2 -0.278 3.679 3.960 -0.006 0.000 0.257 71 G HA3 -0.278 3.679 3.960 -0.006 0.000 0.257 71 G C 0.387 175.273 174.900 -0.022 0.000 0.983 71 G CA 0.134 45.231 45.100 -0.006 0.000 0.676 71 G HN 0.505 nan 8.290 nan 0.000 0.528 72 V N 0.088 119.980 119.914 -0.036 0.000 2.740 72 V HA 0.426 4.542 4.120 -0.006 0.000 0.303 72 V C 0.893 176.962 176.094 -0.042 0.000 1.054 72 V CA -0.061 62.212 62.300 -0.044 0.000 1.106 72 V CB 1.708 33.491 31.823 -0.066 0.000 0.957 72 V HN 0.260 nan 8.190 nan 0.000 0.486 73 V N 6.100 125.992 119.914 -0.036 0.000 2.604 73 V HA 0.556 4.672 4.120 -0.006 0.000 0.305 73 V C -0.309 175.766 176.094 -0.032 0.000 1.043 73 V CA -0.466 61.819 62.300 -0.025 0.000 0.888 73 V CB 1.883 33.694 31.823 -0.021 0.000 0.995 73 V HN 0.650 nan 8.190 nan 0.000 0.429 74 I N 4.528 125.087 120.570 -0.019 0.000 2.478 74 I HA 0.547 4.713 4.170 -0.006 0.000 0.287 74 I C -0.528 175.604 176.117 0.025 0.000 1.042 74 I CA -0.356 60.886 61.300 -0.098 0.000 1.067 74 I CB 1.679 39.562 38.000 -0.194 0.000 1.233 74 I HN 0.693 nan 8.210 nan 0.000 0.431 75 H N 3.521 122.421 119.070 -0.283 0.000 2.943 75 H HA 0.783 5.335 4.556 -0.007 0.000 0.323 75 H C -1.242 173.780 175.328 -0.509 0.000 1.296 75 H CA -0.729 55.199 56.048 -0.201 0.000 1.155 75 H CB 2.924 32.553 29.762 -0.221 0.000 1.882 75 H HN 0.718 nan 8.280 nan 0.000 0.553 76 G N 1.155 109.519 108.800 -0.727 0.000 2.733 76 G HA2 0.399 4.355 3.960 -0.006 0.000 0.297 76 G HA3 0.399 4.355 3.960 -0.006 0.000 0.297 76 G C -1.270 173.523 174.900 -0.179 0.000 1.422 76 G CA -0.747 44.132 45.100 -0.369 0.000 0.942 76 G HN 0.489 nan 8.290 nan 0.000 0.510 77 L N 1.899 123.218 121.223 0.160 0.000 2.456 77 L HA 0.090 4.426 4.340 -0.006 0.000 0.272 77 L C 2.063 178.902 176.870 -0.052 0.000 1.189 77 L CA -0.549 54.357 54.840 0.111 0.000 0.846 77 L CB 1.131 43.306 42.059 0.193 0.000 1.111 77 L HN 0.601 nan 8.230 nan 0.000 0.475 78 Q N 1.621 121.308 119.800 -0.189 0.000 2.061 78 Q HA -0.139 4.197 4.340 -0.006 0.000 0.204 78 Q C 0.231 176.103 176.000 -0.212 0.000 0.984 78 Q CA 1.513 57.095 55.803 -0.368 0.000 0.846 78 Q CB 0.309 28.615 28.738 -0.721 0.000 0.902 78 Q HN 0.558 nan 8.270 nan 0.000 0.421 79 Q N -0.405 119.316 119.800 -0.132 0.000 2.241 79 Q HA 0.498 4.834 4.340 -0.006 0.000 0.254 79 Q C -0.352 175.640 176.000 -0.013 0.000 0.917 79 Q CA 0.287 56.053 55.803 -0.062 0.000 0.919 79 Q CB 1.622 30.329 28.738 -0.052 0.000 1.237 79 Q HN 0.441 nan 8.270 nan 0.000 0.434 80 G N 2.477 111.277 108.800 0.001 0.000 3.226 80 G HA2 -0.039 3.917 3.960 -0.006 0.000 0.685 80 G HA3 -0.039 3.917 3.960 -0.006 0.000 0.685 80 G C -1.110 173.818 174.900 0.048 0.000 1.207 80 G CA -0.952 44.160 45.100 0.021 0.000 0.877 80 G HN 0.356 nan 8.290 nan 0.000 0.585 81 R N 0.134 120.664 120.500 0.051 0.000 2.774 81 R HA 0.819 5.155 4.340 -0.006 0.000 0.272 81 R C 0.188 176.540 176.300 0.087 0.000 1.000 81 R CA -0.442 55.709 56.100 0.084 0.000 0.906 81 R CB 1.911 32.249 30.300 0.064 0.000 1.227 81 R HN 1.458 nan 8.270 nan 0.000 0.468 82 V N -1.074 118.927 119.914 0.146 0.000 2.881 82 V HA 0.618 4.735 4.120 -0.006 0.000 0.316 82 V C 0.233 176.409 176.094 0.137 0.000 1.070 82 V CA -1.093 61.284 62.300 0.129 0.000 0.976 82 V CB 1.971 33.918 31.823 0.207 0.000 1.038 82 V HN 0.459 nan 8.190 nan 0.000 0.446 83 I N 3.008 123.595 120.570 0.027 0.000 2.325 83 I HA 0.444 4.610 4.170 -0.006 0.000 0.291 83 I C 1.155 177.206 176.117 -0.110 0.000 1.019 83 I CA 0.505 61.796 61.300 -0.015 0.000 1.302 83 I CB 0.532 38.480 38.000 -0.086 0.000 1.401 83 I HN 0.994 nan 8.210 nan 0.000 0.485 84 G N 4.583 113.333 108.800 -0.083 0.000 2.651 84 G HA2 0.091 4.047 3.960 -0.006 0.000 0.260 84 G HA3 0.091 4.047 3.960 -0.006 0.000 0.260 84 G C 0.455 174.893 174.900 -0.770 0.000 1.216 84 G CA -0.323 44.303 45.100 -0.790 0.000 0.913 84 G HN 0.619 nan 8.290 nan 0.000 0.535 85 D N -0.476 119.179 120.400 -1.242 0.000 2.371 85 D HA -0.042 4.594 4.640 -0.006 0.000 0.221 85 D C 1.483 177.676 176.300 -0.179 0.000 0.986 85 D CA 0.981 54.700 54.000 -0.469 0.000 0.899 85 D CB 0.227 40.893 40.800 -0.224 0.000 0.902 85 D HN 0.536 nan 8.370 nan 0.000 0.530 86 D N -1.425 118.900 120.400 -0.124 0.000 2.340 86 D HA 0.156 4.792 4.640 -0.006 0.000 0.217 86 D C 1.590 177.910 176.300 0.034 0.000 1.081 86 D CA 0.437 54.462 54.000 0.042 0.000 0.842 86 D CB 0.005 40.911 40.800 0.176 0.000 0.934 86 D HN 0.130 nan 8.370 nan 0.000 0.511 87 G N -0.077 108.712 108.800 -0.018 0.000 2.225 87 G HA2 -0.315 3.641 3.960 -0.006 0.000 0.254 87 G HA3 -0.315 3.641 3.960 -0.006 0.000 0.254 87 G C 0.203 175.114 174.900 0.019 0.000 0.988 87 G CA 0.174 45.268 45.100 -0.010 0.000 0.625 87 G HN 0.476 nan 8.290 nan 0.000 0.527 88 Q N 0.445 120.294 119.800 0.081 0.000 2.312 88 Q HA 0.529 4.866 4.340 -0.006 0.000 0.236 88 Q C 0.002 176.020 176.000 0.029 0.000 0.965 88 Q CA -0.333 55.488 55.803 0.031 0.000 0.894 88 Q CB 0.941 29.672 28.738 -0.011 0.000 1.225 88 Q HN 0.537 nan 8.270 nan 0.000 0.478 89 E N 0.819 120.962 120.200 -0.096 0.000 2.283 89 E HA 0.240 4.587 4.350 -0.006 0.000 0.278 89 E C -1.350 175.126 176.600 -0.206 0.000 1.027 89 E CA -0.013 56.361 56.400 -0.043 0.000 0.843 89 E CB 0.699 30.378 29.700 -0.035 0.000 1.062 89 E HN 0.339 nan 8.360 nan 0.000 0.401 90 Y N 0.105 120.495 120.300 0.150 0.000 2.545 90 Y HA 0.106 4.651 4.550 -0.007 0.000 0.348 90 Y C 1.047 177.065 175.900 0.198 0.000 1.002 90 Y CA -0.595 57.637 58.100 0.221 0.000 1.039 90 Y CB 1.950 40.612 38.460 0.336 0.000 1.271 90 Y HN 0.521 nan 8.280 nan 0.000 0.467 91 S N 0.620 116.546 115.700 0.377 0.000 2.357 91 S HA 0.058 4.524 4.470 -0.006 0.000 0.221 91 S C 0.124 174.865 174.600 0.234 0.000 1.031 91 S CA 0.871 59.247 58.200 0.293 0.000 0.982 91 S CB -0.011 63.409 63.200 0.366 0.000 0.853 91 S HN 0.326 nan 8.310 nan 0.000 0.458 92 V N 1.888 121.953 119.914 0.251 0.000 2.531 92 V HA 0.444 4.560 4.120 -0.006 0.000 0.301 92 V C -1.104 175.094 176.094 0.173 0.000 1.034 92 V CA -0.804 61.518 62.300 0.037 0.000 0.865 92 V CB 1.687 33.213 31.823 -0.495 0.000 0.995 92 V HN 0.589 nan 8.190 nan 0.000 0.424 93 W N 7.324 128.577 121.300 -0.079 0.000 2.475 93 W HA 0.711 5.368 4.660 -0.004 0.000 0.320 93 W C -1.866 174.481 176.519 -0.287 0.000 1.022 93 W CA -0.888 56.311 57.345 -0.243 0.000 1.240 93 W CB 1.566 30.819 29.460 -0.346 0.000 1.328 93 W HN 0.445 nan 8.180 nan 0.000 0.439 94 I N 5.918 126.158 120.570 -0.550 0.000 2.406 94 I HA 0.414 4.580 4.170 -0.006 0.000 0.290 94 I C 1.030 176.788 176.117 -0.599 0.000 0.999 94 I CA -0.453 60.586 61.300 -0.435 0.000 1.124 94 I CB 1.675 39.503 38.000 -0.287 0.000 1.289 94 I HN 0.462 nan 8.210 nan 0.000 0.441 95 G N 3.994 112.586 108.800 -0.347 0.000 2.494 95 G HA2 0.201 4.158 3.960 -0.006 0.000 0.270 95 G HA3 0.201 4.158 3.960 -0.006 0.000 0.270 95 G C -0.522 174.316 174.900 -0.103 0.000 1.423 95 G CA -0.413 44.594 45.100 -0.156 0.000 1.055 95 G HN 0.499 nan 8.290 nan 0.000 0.536 96 D N 0.204 120.608 120.400 0.006 0.000 2.313 96 D HA 0.178 4.814 4.640 -0.006 0.000 0.247 96 D C 0.327 176.635 176.300 0.013 0.000 1.094 96 D CA -0.061 53.945 54.000 0.010 0.000 0.925 96 D CB 0.612 41.446 40.800 0.056 0.000 1.188 96 D HN 0.350 nan 8.370 nan 0.000 0.430 97 N N -0.496 118.210 118.700 0.009 0.000 2.735 97 N HA -0.150 4.586 4.740 -0.006 0.000 0.248 97 N C -0.936 174.582 175.510 0.013 0.000 1.083 97 N CA 0.344 53.404 53.050 0.016 0.000 0.703 97 N CB -1.263 37.242 38.487 0.031 0.000 1.005 97 N HN 0.118 nan 8.380 nan 0.000 0.550 98 V N 0.333 120.240 119.914 -0.012 0.000 2.532 98 V HA 0.419 4.535 4.120 -0.006 0.000 0.295 98 V C 0.605 176.676 176.094 -0.038 0.000 1.041 98 V CA -0.474 61.813 62.300 -0.021 0.000 0.926 98 V CB 2.167 33.956 31.823 -0.056 0.000 0.992 98 V HN 0.171 nan 8.190 nan 0.000 0.457 99 S N 5.120 120.791 115.700 -0.048 0.000 2.474 99 S HA 0.557 5.023 4.470 -0.006 0.000 0.321 99 S C -0.452 174.019 174.600 -0.214 0.000 1.080 99 S CA -0.394 57.742 58.200 -0.107 0.000 1.106 99 S CB 0.569 63.732 63.200 -0.062 0.000 0.984 99 S HN 0.436 nan 8.310 nan 0.000 0.464 100 I N 4.714 125.175 120.570 -0.181 0.000 2.347 100 I HA 0.208 4.375 4.170 -0.006 0.000 0.283 100 I C 1.206 177.207 176.117 -0.193 0.000 1.058 100 I CA -0.309 60.879 61.300 -0.188 0.000 1.202 100 I CB 0.048 37.964 38.000 -0.140 0.000 1.386 100 I HN 0.580 nan 8.210 nan 0.000 0.475 101 T N 2.871 117.290 114.554 -0.224 0.000 2.810 101 T HA 0.306 4.653 4.350 -0.006 0.000 0.277 101 T C 0.581 175.225 174.700 -0.093 0.000 0.973 101 T CA -0.525 61.465 62.100 -0.183 0.000 0.949 101 T CB 0.499 69.351 68.868 -0.026 0.000 1.075 101 T HN 0.438 nan 8.240 nan 0.000 0.537 102 H N 1.098 120.188 119.070 0.034 0.000 3.195 102 H HA -0.044 4.508 4.556 -0.007 0.000 0.302 102 H C 1.095 176.406 175.328 -0.028 0.000 0.950 102 H CA 1.049 57.049 56.048 -0.080 0.000 1.398 102 H CB -0.347 29.248 29.762 -0.279 0.000 1.377 102 H HN 0.752 nan 8.280 nan 0.000 0.572 103 M N -1.193 118.445 119.600 0.063 0.000 2.908 103 M HA -0.252 4.224 4.480 -0.006 0.000 0.191 103 M C 0.535 176.840 176.300 0.008 0.000 0.619 103 M CA 0.908 56.222 55.300 0.024 0.000 0.709 103 M CB -1.307 31.303 32.600 0.017 0.000 2.554 103 M HN 0.691 nan 8.290 nan 0.000 0.356 104 A N 1.156 123.978 122.820 0.003 0.000 2.466 104 A HA 0.532 4.848 4.320 -0.006 0.000 0.238 104 A C -0.234 177.336 177.584 -0.023 0.000 1.074 104 A CA 0.003 52.031 52.037 -0.015 0.000 0.774 104 A CB 0.385 19.357 19.000 -0.045 0.000 1.015 104 A HN 0.496 nan 8.150 nan 0.000 0.498 105 L N 3.178 124.393 121.223 -0.013 0.000 2.372 105 L HA 0.554 4.890 4.340 -0.006 0.000 0.274 105 L C -1.204 175.674 176.870 0.014 0.000 0.988 105 L CA -0.339 54.500 54.840 -0.003 0.000 0.833 105 L CB 1.318 43.381 42.059 0.006 0.000 1.236 105 L HN 0.501 nan 8.230 nan 0.000 0.410 106 I N 5.098 125.660 120.570 -0.015 0.000 2.339 106 I HA 0.377 4.543 4.170 -0.006 0.000 0.290 106 I C -0.495 175.614 176.117 -0.014 0.000 0.994 106 I CA -0.350 60.942 61.300 -0.014 0.000 1.191 106 I CB 0.975 38.921 38.000 -0.091 0.000 1.343 106 I HN 0.622 nan 8.210 nan 0.000 0.458 107 H N 4.849 123.938 119.070 0.031 0.000 2.727 107 H HA 0.460 5.013 4.556 -0.005 0.000 0.330 107 H C 0.076 175.520 175.328 0.194 0.000 0.986 107 H CA -0.334 55.761 56.048 0.078 0.000 1.251 107 H CB 2.053 31.823 29.762 0.013 0.000 1.493 107 H HN 0.785 nan 8.280 nan 0.000 0.515 108 G N 4.585 113.423 108.800 0.063 0.000 2.554 108 G HA2 0.133 4.089 3.960 -0.006 0.000 0.238 108 G HA3 0.133 4.089 3.960 -0.006 0.000 0.238 108 G C -2.587 172.535 174.900 0.369 0.000 1.259 108 G CA -0.949 44.244 45.100 0.154 0.000 0.843 108 G HN 0.402 nan 8.290 nan 0.000 0.582 109 P HA 0.399 nan 4.420 nan 0.000 0.271 109 P C -0.432 176.942 177.300 0.123 0.000 1.226 109 P CA 0.146 63.325 63.100 0.133 0.000 0.765 109 P CB 1.317 33.062 31.700 0.076 0.000 0.835 110 A N 3.702 126.605 122.820 0.137 0.000 2.547 110 A HA 0.609 4.925 4.320 -0.006 0.000 0.297 110 A C -2.111 175.598 177.584 0.209 0.000 1.056 110 A CA -0.527 51.595 52.037 0.140 0.000 0.688 110 A CB 1.198 20.256 19.000 0.097 0.000 1.282 110 A HN 0.445 nan 8.150 nan 0.000 0.400 111 Y N 2.241 122.597 120.300 0.093 0.000 2.338 111 Y HA 0.720 5.267 4.550 -0.005 0.000 0.333 111 Y C -1.154 174.824 175.900 0.129 0.000 0.968 111 Y CA -0.849 57.336 58.100 0.142 0.000 1.123 111 Y CB 1.280 39.780 38.460 0.066 0.000 1.165 111 Y HN 0.581 nan 8.280 nan 0.000 0.452 112 I N 6.228 126.740 120.570 -0.096 0.000 2.418 112 I HA 0.481 4.647 4.170 -0.006 0.000 0.287 112 I C 0.619 176.664 176.117 -0.120 0.000 1.008 112 I CA -0.827 60.457 61.300 -0.026 0.000 1.104 112 I CB 1.672 39.650 38.000 -0.037 0.000 1.264 112 I HN 0.829 nan 8.210 nan 0.000 0.438 113 G N 3.827 112.671 108.800 0.072 0.000 2.562 113 G HA2 0.184 4.141 3.960 -0.006 0.000 0.275 113 G HA3 0.184 4.141 3.960 -0.006 0.000 0.275 113 G C -0.407 174.555 174.900 0.103 0.000 1.196 113 G CA -0.452 44.739 45.100 0.151 0.000 0.908 113 G HN 0.522 nan 8.290 nan 0.000 0.524 114 D N -0.479 120.002 120.400 0.135 0.000 2.525 114 D HA 0.322 4.958 4.640 -0.006 0.000 0.235 114 D C 1.464 177.817 176.300 0.088 0.000 1.137 114 D CA 1.773 55.835 54.000 0.103 0.000 0.868 114 D CB 0.795 41.666 40.800 0.117 0.000 1.180 114 D HN 0.899 nan 8.370 nan 0.000 0.465 115 G N 1.341 110.182 108.800 0.068 0.000 2.162 115 G HA2 -0.311 3.645 3.960 -0.006 0.000 0.260 115 G HA3 -0.311 3.645 3.960 -0.006 0.000 0.260 115 G C 0.573 175.529 174.900 0.093 0.000 0.976 115 G CA 0.275 45.419 45.100 0.074 0.000 0.655 115 G HN 0.661 nan 8.290 nan 0.000 0.533 116 C N -0.230 119.121 119.300 0.085 0.000 2.657 116 C HA 0.573 5.030 4.460 -0.006 0.000 0.404 116 C C 0.549 175.622 174.990 0.137 0.000 1.291 116 C CA -0.077 59.005 59.018 0.108 0.000 2.218 116 C CB -0.010 27.774 27.740 0.072 0.000 2.687 116 C HN 0.476 nan 8.230 nan 0.000 0.634 117 F N 4.231 124.194 119.950 0.022 0.000 2.449 117 F HA 0.642 5.166 4.527 -0.005 0.000 0.342 117 F C -0.592 175.220 175.800 0.020 0.000 1.127 117 F CA -0.768 57.238 58.000 0.010 0.000 0.975 117 F CB 0.410 39.431 39.000 0.034 0.000 1.146 117 F HN 0.312 nan 8.300 nan 0.000 0.444 118 I N 6.273 126.535 120.570 -0.513 0.000 2.354 118 I HA 0.334 4.501 4.170 -0.006 0.000 0.286 118 I C 0.772 176.547 176.117 -0.570 0.000 1.007 118 I CA -0.410 60.672 61.300 -0.362 0.000 1.167 118 I CB 0.619 38.511 38.000 -0.179 0.000 1.320 118 I HN 0.716 nan 8.210 nan 0.000 0.458 119 G N 5.579 114.170 108.800 -0.348 0.000 2.621 119 G HA2 0.369 4.326 3.960 -0.006 0.000 0.271 119 G HA3 0.369 4.326 3.960 -0.006 0.000 0.271 119 G C -0.206 174.719 174.900 0.041 0.000 1.236 119 G CA -0.633 44.338 45.100 -0.215 0.000 0.958 119 G HN 0.449 nan 8.290 nan 0.000 0.512 120 F N -0.238 119.782 119.950 0.117 0.000 2.578 120 F HA 0.149 4.673 4.527 -0.005 0.000 0.381 120 F C 1.649 177.512 175.800 0.104 0.000 1.069 120 F CA 0.029 58.113 58.000 0.141 0.000 1.231 120 F CB 0.410 39.553 39.000 0.237 0.000 1.086 120 F HN 0.573 nan 8.300 nan 0.000 0.564 121 R N 1.238 121.858 120.500 0.200 0.000 3.770 121 R HA -0.187 4.149 4.340 -0.006 0.000 0.305 121 R C -0.812 175.480 176.300 -0.013 0.000 1.184 121 R CA 0.359 56.463 56.100 0.006 0.000 0.823 121 R CB -1.366 28.807 30.300 -0.212 0.000 1.285 121 R HN 0.598 nan 8.270 nan 0.000 0.499 122 S N -0.593 115.128 115.700 0.035 0.000 2.617 122 S HA 0.500 4.966 4.470 -0.006 0.000 0.283 122 S C -0.085 174.522 174.600 0.012 0.000 1.189 122 S CA -0.394 57.820 58.200 0.024 0.000 1.036 122 S CB 2.120 65.337 63.200 0.029 0.000 1.014 122 S HN 0.203 nan 8.310 nan 0.000 0.522 123 T N 2.035 116.604 114.554 0.025 0.000 2.824 123 T HA 0.516 4.863 4.350 -0.006 0.000 0.282 123 T C -0.915 173.828 174.700 0.072 0.000 0.993 123 T CA -0.467 61.659 62.100 0.044 0.000 0.967 123 T CB 1.158 70.054 68.868 0.046 0.000 0.960 123 T HN 0.322 nan 8.240 nan 0.000 0.441 124 V N 4.766 124.735 119.914 0.090 0.000 2.378 124 V HA 0.642 4.758 4.120 -0.006 0.000 0.288 124 V C -1.049 175.177 176.094 0.221 0.000 1.016 124 V CA -0.842 61.528 62.300 0.116 0.000 0.840 124 V CB 0.917 32.783 31.823 0.072 0.000 0.994 124 V HN 0.815 nan 8.190 nan 0.000 0.431 125 F N 5.084 125.059 119.950 0.042 0.000 2.557 125 F HA 0.587 5.111 4.527 -0.006 0.000 0.316 125 F C 0.213 176.037 175.800 0.040 0.000 1.141 125 F CA -1.297 56.736 58.000 0.055 0.000 0.922 125 F CB 1.492 40.496 39.000 0.006 0.000 1.194 125 F HN 0.613 nan 8.300 nan 0.000 0.443 126 N N 3.424 121.941 118.700 -0.305 0.000 2.714 126 N HA -0.083 4.653 4.740 -0.006 0.000 0.253 126 N C -1.676 173.714 175.510 -0.200 0.000 1.024 126 N CA 1.167 53.967 53.050 -0.418 0.000 0.726 126 N CB -0.926 37.028 38.487 -0.888 0.000 0.908 126 N HN 1.120 nan 8.380 nan 0.000 0.542 127 A N 0.476 123.262 122.820 -0.058 0.000 2.604 127 A HA 0.728 5.044 4.320 -0.006 0.000 0.295 127 A C -0.709 176.908 177.584 0.055 0.000 1.067 127 A CA -0.749 51.282 52.037 -0.010 0.000 0.683 127 A CB 1.429 20.430 19.000 0.003 0.000 1.281 127 A HN 0.358 nan 8.150 nan 0.000 0.407 128 R N 1.000 121.532 120.500 0.054 0.000 2.445 128 R HA 0.667 5.003 4.340 -0.006 0.000 0.308 128 R C -1.742 174.625 176.300 0.112 0.000 0.961 128 R CA -0.350 55.815 56.100 0.108 0.000 0.862 128 R CB 1.489 31.804 30.300 0.025 0.000 1.144 128 R HN 0.515 nan 8.270 nan 0.000 0.447 129 V N 4.151 124.170 119.914 0.175 0.000 2.350 129 V HA 0.386 4.503 4.120 -0.006 0.000 0.285 129 V C 0.820 177.026 176.094 0.187 0.000 1.014 129 V CA -0.797 61.587 62.300 0.140 0.000 0.831 129 V CB 1.326 33.214 31.823 0.108 0.000 1.000 129 V HN 0.983 nan 8.190 nan 0.000 0.433 130 G N 3.313 112.197 108.800 0.140 0.000 2.664 130 G HA2 0.458 4.415 3.960 -0.006 0.000 0.242 130 G HA3 0.458 4.415 3.960 -0.006 0.000 0.242 130 G C 0.473 175.466 174.900 0.155 0.000 1.225 130 G CA 0.147 45.334 45.100 0.146 0.000 0.849 130 G HN 1.168 nan 8.290 nan 0.000 0.581 131 A N -0.539 122.378 122.820 0.162 0.000 2.561 131 A HA 0.501 4.817 4.320 -0.006 0.000 0.234 131 A C 1.694 179.346 177.584 0.113 0.000 1.055 131 A CA 1.253 53.374 52.037 0.140 0.000 0.756 131 A CB -0.429 18.651 19.000 0.133 0.000 0.986 131 A HN 2.665 nan 8.150 nan 0.000 0.505 132 G N 0.582 109.449 108.800 0.111 0.000 2.153 132 G HA2 -0.239 3.717 3.960 -0.006 0.000 0.252 132 G HA3 -0.239 3.717 3.960 -0.006 0.000 0.252 132 G C 0.348 175.321 174.900 0.123 0.000 0.994 132 G CA 0.201 45.366 45.100 0.109 0.000 0.698 132 G HN 1.094 nan 8.290 nan 0.000 0.521 133 C N -0.104 119.271 119.300 0.126 0.000 2.601 133 C HA 0.554 5.011 4.460 -0.006 0.000 0.409 133 C C 1.009 176.102 174.990 0.171 0.000 1.293 133 C CA -0.368 58.730 59.018 0.134 0.000 2.101 133 C CB 1.134 28.941 27.740 0.111 0.000 2.639 133 C HN 0.412 nan 8.230 nan 0.000 0.592 134 V N 4.875 124.904 119.914 0.191 0.000 2.325 134 V HA 0.278 4.394 4.120 -0.006 0.000 0.280 134 V C -0.170 176.003 176.094 0.132 0.000 1.016 134 V CA -0.241 62.212 62.300 0.255 0.000 0.818 134 V CB 1.153 33.148 31.823 0.287 0.000 1.019 134 V HN 0.707 nan 8.190 nan 0.000 0.434 135 V N 6.150 126.175 119.914 0.185 0.000 2.407 135 V HA 0.439 4.556 4.120 -0.006 0.000 0.278 135 V C 0.506 176.675 176.094 0.125 0.000 1.037 135 V CA -0.432 61.896 62.300 0.045 0.000 0.900 135 V CB 1.441 33.282 31.823 0.030 0.000 0.983 135 V HN 0.677 nan 8.190 nan 0.000 0.459 136 M N 3.698 123.275 119.600 -0.038 0.000 2.219 136 M HA 0.532 5.008 4.480 -0.006 0.000 0.203 136 M C -0.082 176.241 176.300 0.039 0.000 1.009 136 M CA -0.449 54.863 55.300 0.020 0.000 1.681 136 M CB 0.011 32.541 32.600 -0.116 0.000 1.077 136 M HN 0.362 nan 8.290 nan 0.000 0.827 137 M N 0.230 119.852 119.600 0.037 0.000 2.318 137 M HA 0.281 4.758 4.480 -0.006 0.000 0.347 137 M C -0.012 176.435 176.300 0.245 0.000 1.175 137 M CA 0.018 55.402 55.300 0.140 0.000 1.075 137 M CB -0.208 32.457 32.600 0.108 0.000 1.614 137 M HN 0.525 nan 8.290 nan 0.000 0.456 138 H N -0.771 118.340 119.070 0.070 0.000 2.770 138 H HA -0.097 4.455 4.556 -0.006 0.000 0.309 138 H C -0.908 174.440 175.328 0.033 0.000 1.206 138 H CA -0.211 55.871 56.048 0.057 0.000 1.147 138 H CB -1.335 28.461 29.762 0.057 0.000 1.422 138 H HN 0.382 nan 8.280 nan 0.000 0.420 139 V N 1.572 121.553 119.914 0.111 0.000 2.539 139 V HA 0.290 4.406 4.120 -0.006 0.000 0.292 139 V C 0.323 176.445 176.094 0.047 0.000 1.045 139 V CA -0.695 61.642 62.300 0.062 0.000 0.945 139 V CB 1.962 33.804 31.823 0.032 0.000 0.993 139 V HN 0.173 nan 8.190 nan 0.000 0.464 140 L N 6.438 127.688 121.223 0.045 0.000 2.305 140 L HA 0.647 4.984 4.340 -0.006 0.000 0.284 140 L C -0.665 176.233 176.870 0.047 0.000 1.013 140 L CA 0.207 55.076 54.840 0.048 0.000 0.819 140 L CB 1.045 43.134 42.059 0.049 0.000 1.227 140 L HN 0.531 nan 8.230 nan 0.000 0.417 141 I N 5.183 125.786 120.570 0.056 0.000 2.389 141 I HA 0.511 4.677 4.170 -0.006 0.000 0.288 141 I C -0.566 175.588 176.117 0.062 0.000 0.999 141 I CA -0.269 61.060 61.300 0.049 0.000 1.129 141 I CB 1.601 39.627 38.000 0.043 0.000 1.288 141 I HN 0.628 nan 8.210 nan 0.000 0.444 142 Q N 5.291 125.109 119.800 0.031 0.000 2.295 142 Q HA 0.227 4.563 4.340 -0.006 0.000 0.268 142 Q C -1.353 174.608 176.000 -0.065 0.000 1.010 142 Q CA -0.550 55.249 55.803 -0.006 0.000 0.856 142 Q CB 1.700 30.476 28.738 0.062 0.000 1.349 142 Q HN 0.659 nan 8.270 nan 0.000 0.412 143 D N 0.347 120.656 120.400 -0.151 0.000 2.870 143 D HA -0.165 4.471 4.640 -0.006 0.000 0.228 143 D C -0.477 175.778 176.300 -0.075 0.000 1.147 143 D CA 1.428 55.345 54.000 -0.138 0.000 0.757 143 D CB -1.797 38.932 40.800 -0.119 0.000 1.091 143 D HN 0.409 nan 8.370 nan 0.000 0.429 144 V N -3.744 116.137 119.914 -0.055 0.000 3.181 144 V HA 0.714 4.831 4.120 -0.006 0.000 0.308 144 V C -0.498 175.586 176.094 -0.018 0.000 1.214 144 V CA -1.069 61.213 62.300 -0.029 0.000 1.053 144 V CB 2.859 34.674 31.823 -0.013 0.000 1.069 144 V HN 0.034 nan 8.190 nan 0.000 0.441 145 E N 1.795 121.988 120.200 -0.011 0.000 2.145 145 E HA 0.514 4.861 4.350 -0.006 0.000 0.270 145 E C -1.220 175.386 176.600 0.011 0.000 0.906 145 E CA -0.855 55.544 56.400 -0.002 0.000 0.761 145 E CB 1.487 31.177 29.700 -0.017 0.000 1.116 145 E HN 0.698 nan 8.360 nan 0.000 0.408 146 I N 6.148 126.735 120.570 0.027 0.000 2.352 146 I HA 0.261 4.427 4.170 -0.006 0.000 0.290 146 I C -2.068 174.073 176.117 0.040 0.000 1.036 146 I CA -2.697 58.625 61.300 0.036 0.000 1.336 146 I CB 0.397 38.425 38.000 0.048 0.000 1.407 146 I HN 0.429 nan 8.210 nan 0.000 0.497 147 P HA 0.138 nan 4.420 nan 0.000 0.268 147 P C -2.447 174.885 177.300 0.053 0.000 1.208 147 P CA -0.848 62.273 63.100 0.035 0.000 0.777 147 P CB -0.330 31.388 31.700 0.030 0.000 0.875 148 P HA 0.032 nan 4.420 nan 0.000 0.266 148 P C 0.717 178.060 177.300 0.070 0.000 1.193 148 P CA 1.114 64.256 63.100 0.069 0.000 0.770 148 P CB 0.044 31.781 31.700 0.061 0.000 0.836 149 G N 0.409 109.259 108.800 0.084 0.000 2.273 149 G HA2 -0.215 3.741 3.960 -0.006 0.000 0.280 149 G HA3 -0.215 3.741 3.960 -0.006 0.000 0.280 149 G C -0.078 174.881 174.900 0.098 0.000 1.047 149 G CA -0.072 45.081 45.100 0.088 0.000 0.869 149 G HN 0.457 nan 8.290 nan 0.000 0.502 150 K N -0.875 119.590 120.400 0.108 0.000 2.156 150 K HA 0.561 4.877 4.320 -0.006 0.000 0.250 150 K C -0.680 176.024 176.600 0.173 0.000 0.955 150 K CA -1.081 55.280 56.287 0.124 0.000 0.855 150 K CB 1.842 34.397 32.500 0.091 0.000 1.101 150 K HN 0.237 nan 8.250 nan 0.000 0.434 151 Y N 0.751 121.081 120.300 0.050 0.000 2.341 151 Y HA 0.352 4.898 4.550 -0.006 0.000 0.337 151 Y C -0.791 175.138 175.900 0.049 0.000 1.014 151 Y CA -0.727 57.404 58.100 0.052 0.000 1.111 151 Y CB 1.205 39.685 38.460 0.033 0.000 1.194 151 Y HN 0.174 nan 8.280 nan 0.000 0.462 152 V N 8.958 128.621 119.914 -0.417 0.000 2.350 152 V HA 0.360 4.476 4.120 -0.006 0.000 0.285 152 V C -2.246 173.541 176.094 -0.513 0.000 1.014 152 V CA -2.169 59.951 62.300 -0.300 0.000 0.831 152 V CB 1.076 32.821 31.823 -0.131 0.000 1.000 152 V HN 0.740 nan 8.190 nan 0.000 0.433 153 P HA 0.106 nan 4.420 nan 0.000 0.269 153 P C 0.088 177.332 177.300 -0.093 0.000 1.217 153 P CA 0.170 63.187 63.100 -0.140 0.000 0.783 153 P CB 0.420 32.151 31.700 0.052 0.000 0.898 154 S N 0.938 116.607 115.700 -0.051 0.000 2.560 154 S HA 0.350 4.816 4.470 -0.006 0.000 0.284 154 S C 1.510 176.114 174.600 0.007 0.000 1.327 154 S CA 1.056 59.245 58.200 -0.019 0.000 1.055 154 S CB -0.401 62.783 63.200 -0.026 0.000 0.868 154 S HN 0.903 nan 8.310 nan 0.000 0.506 155 G N 2.362 111.188 108.800 0.044 0.000 2.199 155 G HA2 -0.236 3.720 3.960 -0.006 0.000 0.254 155 G HA3 -0.236 3.720 3.960 -0.006 0.000 0.254 155 G C 0.146 175.076 174.900 0.049 0.000 0.982 155 G CA -0.147 44.989 45.100 0.061 0.000 0.632 155 G HN 0.579 nan 8.290 nan 0.000 0.529 156 M N 1.033 120.652 119.600 0.032 0.000 2.238 156 M HA 0.350 4.827 4.480 -0.006 0.000 0.350 156 M C 0.258 176.577 176.300 0.032 0.000 1.321 156 M CA 0.446 55.761 55.300 0.025 0.000 1.097 156 M CB 1.243 33.850 32.600 0.011 0.000 1.713 156 M HN -0.051 nan 8.290 nan 0.000 0.455 157 V N 6.565 126.498 119.914 0.031 0.000 2.257 157 V HA 0.327 4.443 4.120 -0.006 0.000 0.269 157 V C 0.010 176.120 176.094 0.027 0.000 1.040 157 V CA -0.318 62.001 62.300 0.032 0.000 0.813 157 V CB 0.214 32.057 31.823 0.033 0.000 1.065 157 V HN 0.659 nan 8.190 nan 0.000 0.457 158 I N 4.886 125.471 120.570 0.026 0.000 2.291 158 I HA 0.258 4.425 4.170 -0.006 0.000 0.290 158 I C 1.163 177.291 176.117 0.019 0.000 1.050 158 I CA 0.099 61.411 61.300 0.020 0.000 1.245 158 I CB 1.356 39.368 38.000 0.019 0.000 1.405 158 I HN 0.679 nan 8.210 nan 0.000 0.478 159 T N -0.523 114.039 114.554 0.014 0.000 3.043 159 T HA 0.140 4.486 4.350 -0.006 0.000 0.272 159 T C 0.496 175.194 174.700 -0.002 0.000 0.990 159 T CA -0.176 61.929 62.100 0.008 0.000 0.897 159 T CB 0.145 69.022 68.868 0.014 0.000 1.111 159 T HN 0.560 nan 8.240 nan 0.000 0.529 160 T N -1.200 113.354 114.554 -0.000 0.000 2.906 160 T HA 0.526 4.872 4.350 -0.006 0.000 0.295 160 T C 0.576 175.274 174.700 -0.003 0.000 1.061 160 T CA -0.648 61.450 62.100 -0.004 0.000 1.000 160 T CB 2.461 71.329 68.868 -0.000 0.000 1.103 160 T HN -0.143 nan 8.240 nan 0.000 0.486 161 Q N 0.533 120.329 119.800 -0.007 0.000 2.230 161 Q HA -0.031 4.306 4.340 -0.006 0.000 0.202 161 Q C 2.098 178.098 176.000 -0.000 0.000 0.963 161 Q CA 1.658 57.458 55.803 -0.005 0.000 0.866 161 Q CB -0.519 28.213 28.738 -0.010 0.000 0.931 161 Q HN 0.809 nan 8.270 nan 0.000 0.452 162 Q N -0.143 119.658 119.800 0.001 0.000 2.077 162 Q HA -0.226 4.110 4.340 -0.006 0.000 0.206 162 Q C 2.072 178.077 176.000 0.008 0.000 0.989 162 Q CA 2.214 58.019 55.803 0.004 0.000 0.853 162 Q CB -0.123 28.617 28.738 0.004 0.000 0.907 162 Q HN 0.518 nan 8.270 nan 0.000 0.418 163 Q N -0.707 119.099 119.800 0.009 0.000 2.083 163 Q HA -0.038 4.298 4.340 -0.006 0.000 0.198 163 Q C 2.142 178.152 176.000 0.016 0.000 0.969 163 Q CA 1.110 56.921 55.803 0.014 0.000 0.838 163 Q CB -0.209 28.538 28.738 0.014 0.000 0.900 163 Q HN 0.446 nan 8.270 nan 0.000 0.436 164 A N 1.399 124.227 122.820 0.013 0.000 1.972 164 A HA -0.197 4.120 4.320 -0.006 0.000 0.219 164 A C 1.332 178.927 177.584 0.018 0.000 1.169 164 A CA 1.665 53.711 52.037 0.016 0.000 0.635 164 A CB -0.285 18.722 19.000 0.011 0.000 0.810 164 A HN 0.222 nan 8.150 nan 0.000 0.446 165 D N -0.788 119.621 120.400 0.014 0.000 2.363 165 D HA 0.003 4.639 4.640 -0.006 0.000 0.220 165 D C 0.725 177.036 176.300 0.019 0.000 0.994 165 D CA 0.460 54.469 54.000 0.014 0.000 0.890 165 D CB 0.060 40.865 40.800 0.009 0.000 0.906 165 D HN 0.169 nan 8.370 nan 0.000 0.530 166 R N 0.470 120.983 120.500 0.022 0.000 2.816 166 R HA 0.322 4.658 4.340 -0.006 0.000 0.382 166 R C -0.249 176.073 176.300 0.036 0.000 1.140 166 R CA -0.266 55.849 56.100 0.026 0.000 1.050 166 R CB 0.323 30.636 30.300 0.021 0.000 1.396 166 R HN 0.128 nan 8.270 nan 0.000 0.583 167 L N 2.255 123.504 121.223 0.043 0.000 2.334 167 L HA 0.507 4.843 4.340 -0.006 0.000 0.275 167 L C -1.824 175.090 176.870 0.072 0.000 1.036 167 L CA -1.965 52.913 54.840 0.063 0.000 0.807 167 L CB 1.520 43.618 42.059 0.064 0.000 1.231 167 L HN -0.085 nan 8.230 nan 0.000 0.438 168 P HA 0.130 nan 4.420 nan 0.000 0.274 168 P C -1.179 176.180 177.300 0.098 0.000 1.237 168 P CA -0.603 62.547 63.100 0.083 0.000 0.793 168 P CB 0.593 32.343 31.700 0.084 0.000 0.977 169 N N 0.109 118.846 118.700 0.062 0.000 2.518 169 N HA 0.121 4.858 4.740 -0.006 0.000 0.266 169 N C 0.077 175.624 175.510 0.061 0.000 1.196 169 N CA -0.278 52.809 53.050 0.062 0.000 0.947 169 N CB 0.157 38.666 38.487 0.036 0.000 1.098 169 N HN 0.236 nan 8.380 nan 0.000 0.450 170 V N -0.528 119.442 119.914 0.094 0.000 3.032 170 V HA 0.141 4.257 4.120 -0.006 0.000 0.307 170 V C 0.626 176.724 176.094 0.007 0.000 1.097 170 V CA -0.177 62.173 62.300 0.084 0.000 1.191 170 V CB 0.452 32.355 31.823 0.134 0.000 0.964 170 V HN 0.433 nan 8.190 nan 0.000 0.494 171 E N 1.892 122.063 120.200 -0.048 0.000 2.232 171 E HA 0.315 4.662 4.350 -0.006 0.000 0.265 171 E C 0.964 177.558 176.600 -0.010 0.000 1.001 171 E CA -0.803 55.565 56.400 -0.054 0.000 0.870 171 E CB 1.181 30.812 29.700 -0.115 0.000 1.175 171 E HN 0.781 nan 8.360 nan 0.000 0.407 172 E N 0.801 120.996 120.200 -0.007 0.000 2.086 172 E HA -0.196 4.150 4.350 -0.006 0.000 0.200 172 E C 1.719 178.346 176.600 0.045 0.000 1.012 172 E CA 1.958 58.366 56.400 0.014 0.000 0.812 172 E CB -0.045 29.650 29.700 -0.008 0.000 0.743 172 E HN 0.517 nan 8.360 nan 0.000 0.453 173 S N 0.640 116.355 115.700 0.025 0.000 2.447 173 S HA -0.123 4.343 4.470 -0.006 0.000 0.233 173 S C 1.452 176.106 174.600 0.091 0.000 1.006 173 S CA 1.018 59.257 58.200 0.065 0.000 0.957 173 S CB -0.040 63.162 63.200 0.003 0.000 0.773 173 S HN 0.103 nan 8.310 nan 0.000 0.507 174 D N 2.069 122.501 120.400 0.053 0.000 2.097 174 D HA -0.016 4.621 4.640 -0.006 0.000 0.197 174 D C 2.020 178.418 176.300 0.163 0.000 0.984 174 D CA 0.923 54.988 54.000 0.108 0.000 0.826 174 D CB -0.261 40.600 40.800 0.102 0.000 0.973 174 D HN 0.327 nan 8.370 nan 0.000 0.460 175 I N 1.021 121.670 120.570 0.131 0.000 2.163 175 I HA -0.254 3.912 4.170 -0.006 0.000 0.243 175 I C 2.392 178.603 176.117 0.157 0.000 1.085 175 I CA 1.332 62.708 61.300 0.127 0.000 1.347 175 I CB -1.548 36.514 38.000 0.104 0.000 1.044 175 I HN 0.106 nan 8.210 nan 0.000 0.408 176 H N 0.744 119.857 119.070 0.071 0.000 2.353 176 H HA -0.229 4.324 4.556 -0.006 0.000 0.300 176 H C 2.062 177.455 175.328 0.109 0.000 1.090 176 H CA 1.650 57.741 56.048 0.071 0.000 1.327 176 H CB -0.527 29.264 29.762 0.049 0.000 1.383 176 H HN 0.219 nan 8.280 nan 0.000 0.508 177 F N 0.933 120.812 119.950 -0.119 0.000 2.095 177 F HA -0.139 4.385 4.527 -0.006 0.000 0.298 177 F C 2.478 178.209 175.800 -0.115 0.000 1.104 177 F CA 1.827 59.718 58.000 -0.182 0.000 1.232 177 F CB -1.067 37.812 39.000 -0.202 0.000 0.987 177 F HN 0.243 nan 8.300 nan 0.000 0.475 178 A N 0.708 123.371 122.820 -0.262 0.000 1.865 178 A HA -0.291 4.026 4.320 -0.006 0.000 0.217 178 A C 2.064 179.574 177.584 -0.124 0.000 1.191 178 A CA 2.163 54.054 52.037 -0.243 0.000 0.623 178 A CB -1.208 17.790 19.000 -0.004 0.000 0.826 178 A HN 0.659 nan 8.150 nan 0.000 0.444 179 Q N -0.811 118.966 119.800 -0.038 0.000 2.124 179 Q HA -0.228 4.109 4.340 -0.006 0.000 0.202 179 Q C 1.885 177.868 176.000 -0.028 0.000 0.977 179 Q CA 2.055 57.856 55.803 -0.003 0.000 0.850 179 Q CB -0.911 27.861 28.738 0.058 0.000 0.901 179 Q HN 0.842 nan 8.270 nan 0.000 0.429 180 H N 0.445 119.408 119.070 -0.177 0.000 2.321 180 H HA -0.088 4.465 4.556 -0.005 0.000 0.300 180 H C 1.752 177.000 175.328 -0.133 0.000 1.087 180 H CA 1.933 57.878 56.048 -0.172 0.000 1.319 180 H CB 0.299 29.916 29.762 -0.242 0.000 1.379 180 H HN 0.253 nan 8.280 nan 0.000 0.501 181 V N 0.759 120.534 119.914 -0.232 0.000 2.343 181 V HA -0.235 3.882 4.120 -0.006 0.000 0.247 181 V C 2.947 178.961 176.094 -0.134 0.000 1.051 181 V CA 1.393 63.574 62.300 -0.199 0.000 1.036 181 V CB -0.657 31.088 31.823 -0.130 0.000 0.654 181 V HN 0.246 nan 8.190 nan 0.000 0.451 182 V N 1.088 120.945 119.914 -0.094 0.000 2.255 182 V HA -0.222 3.895 4.120 -0.006 0.000 0.247 182 V C 2.663 178.710 176.094 -0.077 0.000 1.051 182 V CA 2.407 64.674 62.300 -0.055 0.000 1.018 182 V CB -1.466 30.341 31.823 -0.027 0.000 0.641 182 V HN 0.609 nan 8.190 nan 0.000 0.445 183 G N -0.290 108.446 108.800 -0.107 0.000 2.418 183 G HA2 -0.198 3.758 3.960 -0.006 0.000 0.217 183 G HA3 -0.198 3.758 3.960 -0.006 0.000 0.217 183 G C 1.540 176.352 174.900 -0.147 0.000 1.158 183 G CA 0.756 45.788 45.100 -0.113 0.000 0.771 183 G HN 0.348 nan 8.290 nan 0.000 0.545 184 I N 1.599 122.029 120.570 -0.234 0.000 2.151 184 I HA -0.188 3.978 4.170 -0.006 0.000 0.243 184 I C 2.395 178.443 176.117 -0.116 0.000 1.080 184 I CA 1.300 62.472 61.300 -0.212 0.000 1.339 184 I CB -0.809 37.017 38.000 -0.290 0.000 1.039 184 I HN 0.238 nan 8.210 nan 0.000 0.409 185 N N 0.446 119.102 118.700 -0.075 0.000 2.188 185 N HA -0.170 4.566 4.740 -0.006 0.000 0.184 185 N C 1.627 177.089 175.510 -0.081 0.000 1.018 185 N CA 0.940 53.973 53.050 -0.029 0.000 0.858 185 N CB -0.067 38.478 38.487 0.097 0.000 0.989 185 N HN 0.484 nan 8.380 nan 0.000 0.426 186 E N 1.079 121.245 120.200 -0.057 0.000 2.130 186 E HA -0.172 4.175 4.350 -0.006 0.000 0.196 186 E C 1.926 178.473 176.600 -0.088 0.000 0.998 186 E CA 1.173 57.538 56.400 -0.059 0.000 0.806 186 E CB -0.053 29.591 29.700 -0.093 0.000 0.738 186 E HN 0.353 nan 8.360 nan 0.000 0.459 187 A N 0.809 123.565 122.820 -0.107 0.000 1.929 187 A HA -0.088 4.228 4.320 -0.006 0.000 0.216 187 A C 2.153 179.648 177.584 -0.148 0.000 1.176 187 A CA 0.733 52.702 52.037 -0.113 0.000 0.628 187 A CB -0.410 18.528 19.000 -0.103 0.000 0.816 187 A HN 0.104 nan 8.150 nan 0.000 0.444 188 L N -0.304 120.814 121.223 -0.175 0.000 2.056 188 L HA -0.173 4.164 4.340 -0.006 0.000 0.207 188 L C 2.608 179.346 176.870 -0.220 0.000 1.078 188 L CA 1.402 56.108 54.840 -0.225 0.000 0.749 188 L CB -0.744 41.209 42.059 -0.177 0.000 0.901 188 L HN 0.614 nan 8.230 nan 0.000 0.433 189 L N -1.219 119.855 121.223 -0.247 0.000 2.046 189 L HA -0.125 4.211 4.340 -0.006 0.000 0.208 189 L C 2.513 179.333 176.870 -0.083 0.000 1.077 189 L CA 2.174 56.953 54.840 -0.101 0.000 0.747 189 L CB -1.574 40.517 42.059 0.055 0.000 0.896 189 L HN 0.183 nan 8.230 nan 0.000 0.432 190 S N -0.073 115.585 115.700 -0.070 0.000 2.423 190 S HA 0.027 4.493 4.470 -0.006 0.000 0.231 190 S C 2.038 176.562 174.600 -0.126 0.000 1.014 190 S CA 0.619 58.784 58.200 -0.059 0.000 0.965 190 S CB -1.490 61.688 63.200 -0.036 0.000 0.785 190 S HN 0.627 nan 8.310 nan 0.000 0.495 191 G N 0.576 109.253 108.800 -0.205 0.000 2.404 191 G HA2 -0.106 3.851 3.960 -0.006 0.000 0.215 191 G HA3 -0.106 3.851 3.960 -0.006 0.000 0.215 191 G C 1.148 175.840 174.900 -0.346 0.000 1.174 191 G CA 0.519 45.447 45.100 -0.287 0.000 0.780 191 G HN 0.528 nan 8.290 nan 0.000 0.537 192 Y N 0.903 120.978 120.300 -0.377 0.000 2.293 192 Y HA -0.053 4.494 4.550 -0.004 0.000 0.291 192 Y C 3.129 178.699 175.900 -0.550 0.000 1.137 192 Y CA 1.340 59.080 58.100 -0.600 0.000 1.202 192 Y CB -0.226 37.502 38.460 -1.220 0.000 0.990 192 Y HN 0.253 nan 8.280 nan 0.000 0.537 193 Q N -1.571 118.070 119.800 -0.265 0.000 2.119 193 Q HA -0.202 4.134 4.340 -0.006 0.000 0.201 193 Q C 2.544 178.525 176.000 -0.031 0.000 0.972 193 Q CA 1.454 57.222 55.803 -0.058 0.000 0.847 193 Q CB -0.537 28.214 28.738 0.021 0.000 0.903 193 Q HN 0.575 nan 8.270 nan 0.000 0.433 194 c N 0.464 119.025 118.600 -0.066 0.000 2.429 194 c HA -0.096 4.471 4.570 -0.006 0.000 0.277 194 c C 2.788 176.855 174.090 -0.038 0.000 1.262 194 c CA 1.121 57.420 56.329 -0.050 0.000 1.733 194 c CB -0.953 41.515 42.510 -0.071 0.000 2.010 194 c HN 0.584 nan 8.230 nan 0.000 0.483 195 A N -0.336 122.452 122.820 -0.053 0.000 2.070 195 A HA -0.119 4.197 4.320 -0.006 0.000 0.220 195 A C 2.004 179.599 177.584 0.020 0.000 1.159 195 A CA 1.565 53.590 52.037 -0.019 0.000 0.656 195 A CB -0.578 18.415 19.000 -0.012 0.000 0.800 195 A HN 0.819 nan 8.150 nan 0.000 0.453 196 E N -0.525 119.695 120.200 0.035 0.000 2.489 196 E HA -0.006 4.340 4.350 -0.006 0.000 0.193 196 E C -0.319 176.305 176.600 0.039 0.000 1.057 196 E CA -0.233 56.203 56.400 0.061 0.000 0.866 196 E CB 0.048 29.818 29.700 0.117 0.000 0.916 196 E HN 0.447 nan 8.360 nan 0.000 0.500 197 N N 1.204 119.917 118.700 0.022 0.000 2.442 197 N HA 0.058 4.794 4.740 -0.006 0.000 0.274 197 N C 0.342 175.856 175.510 0.007 0.000 1.002 197 N CA -0.266 52.793 53.050 0.015 0.000 0.910 197 N CB 1.187 39.680 38.487 0.011 0.000 1.244 197 N HN -0.089 nan 8.380 nan 0.000 0.492 198 I N 4.418 124.993 120.570 0.008 0.000 2.151 198 I HA -0.198 3.968 4.170 -0.006 0.000 0.243 198 I C 1.884 178.002 176.117 0.001 0.000 1.080 198 I CA 1.851 63.154 61.300 0.005 0.000 1.339 198 I CB -0.401 37.602 38.000 0.006 0.000 1.039 198 I HN 0.689 nan 8.210 nan 0.000 0.409 199 A N -0.939 121.882 122.820 0.001 0.000 1.978 199 A HA -0.289 4.027 4.320 -0.006 0.000 0.220 199 A C 2.546 180.128 177.584 -0.004 0.000 1.170 199 A CA 1.962 53.998 52.037 -0.001 0.000 0.636 199 A CB -1.531 17.470 19.000 0.000 0.000 0.810 199 A HN 0.674 nan 8.150 nan 0.000 0.448 200 c N -1.757 116.840 118.600 -0.006 0.000 2.564 200 c HA 0.188 4.754 4.570 -0.006 0.000 0.281 200 c C 2.351 176.431 174.090 -0.017 0.000 1.314 200 c CA 0.950 57.272 56.329 -0.012 0.000 1.706 200 c CB -0.889 41.612 42.510 -0.015 0.000 2.109 200 c HN 0.587 nan 8.230 nan 0.000 0.502 201 I N 1.379 121.939 120.570 -0.016 0.000 2.617 201 I HA 0.152 4.318 4.170 -0.006 0.000 0.256 201 I C 2.386 178.495 176.117 -0.014 0.000 1.167 201 I CA 1.420 62.709 61.300 -0.019 0.000 1.469 201 I CB -0.392 37.598 38.000 -0.016 0.000 1.098 201 I HN 0.337 nan 8.210 nan 0.000 0.436 202 A N 1.499 124.314 122.820 -0.009 0.000 1.858 202 A HA -0.077 4.240 4.320 -0.006 0.000 0.216 202 A C 0.070 177.649 177.584 -0.008 0.000 1.190 202 A CA 1.880 53.913 52.037 -0.006 0.000 0.617 202 A CB -2.191 16.806 19.000 -0.003 0.000 0.827 202 A HN 0.348 nan 8.150 nan 0.000 0.443 203 P HA -0.103 nan 4.420 nan 0.000 0.221 203 P C 1.201 178.494 177.300 -0.012 0.000 1.145 203 P CA 0.873 63.967 63.100 -0.010 0.000 0.795 203 P CB -0.101 31.593 31.700 -0.010 0.000 0.775 204 I N -1.082 119.478 120.570 -0.016 0.000 2.277 204 I HA -0.145 4.022 4.170 -0.006 0.000 0.243 204 I C 2.544 178.651 176.117 -0.017 0.000 1.094 204 I CA 1.128 62.416 61.300 -0.020 0.000 1.393 204 I CB -0.388 37.595 38.000 -0.028 0.000 1.078 204 I HN -0.190 nan 8.210 nan 0.000 0.417 205 R N 0.800 121.292 120.500 -0.015 0.000 2.152 205 R HA -0.122 4.214 4.340 -0.006 0.000 0.232 205 R C 1.982 178.277 176.300 -0.009 0.000 1.117 205 R CA 1.090 57.183 56.100 -0.011 0.000 0.981 205 R CB -0.319 29.976 30.300 -0.009 0.000 0.870 205 R HN 0.388 nan 8.270 nan 0.000 0.451 206 N N 0.887 119.583 118.700 -0.008 0.000 2.223 206 N HA -0.158 4.578 4.740 -0.006 0.000 0.185 206 N C 1.252 176.757 175.510 -0.007 0.000 1.016 206 N CA 1.121 54.167 53.050 -0.007 0.000 0.863 206 N CB -0.069 38.414 38.487 -0.006 0.000 0.983 206 N HN 0.349 nan 8.380 nan 0.000 0.429 207 E N -0.045 120.149 120.200 -0.009 0.000 2.274 207 E HA -0.004 4.342 4.350 -0.006 0.000 0.194 207 E C 0.428 177.024 176.600 -0.008 0.000 0.996 207 E CA 0.130 56.525 56.400 -0.009 0.000 0.840 207 E CB 0.183 29.877 29.700 -0.011 0.000 0.772 207 E HN 0.316 nan 8.360 nan 0.000 0.491 208 L N 0.000 121.218 121.223 -0.009 0.000 2.949 208 L HA 0.000 4.336 4.340 -0.006 0.000 0.249 208 L CA 0.000 54.835 54.840 -0.008 0.000 0.813 208 L CB 0.000 42.054 42.059 -0.008 0.000 0.961 208 L HN 0.000 nan 8.230 nan 0.000 0.502