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 1cwb_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVNPTVFFDI AVDGEPLGRV SFELFADKVP KTAENFRALS TGEKGFGYKG DATA SEQUENCE SCFHRIIPGF MCQGGDFTRH NGTGGKSIYG EKFEDENFIL KHTGPGILSM DATA SEQUENCE ANAGPNTNGS QFFICTAKTE WLDGKHVVFG KVKEGMNIVE AMERFGSRNG DATA SEQUENCE KTSKKITIAD CGQLE 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 0.000 176.317 176.300 0.029 0.000 1.140 1 M CA 0.000 55.314 55.300 0.024 0.000 0.988 1 M CB 0.000 32.611 32.600 0.018 0.000 1.302 2 V N 0.992 120.927 119.914 0.034 0.000 2.808 2 V HA 0.534 4.657 4.120 0.004 0.000 0.308 2 V C -0.827 175.296 176.094 0.049 0.000 1.099 2 V CA -0.476 61.847 62.300 0.039 0.000 0.920 2 V CB 2.946 34.788 31.823 0.032 0.000 1.014 2 V HN 0.607 nan 8.190 nan 0.000 0.425 3 N N 7.031 125.768 118.700 0.062 0.000 2.513 3 N HA 0.348 5.091 4.740 0.004 0.000 0.268 3 N C -2.594 172.948 175.510 0.053 0.000 1.180 3 N CA -1.009 52.084 53.050 0.071 0.000 0.948 3 N CB 1.015 39.565 38.487 0.104 0.000 1.083 3 N HN 0.520 nan 8.380 nan 0.000 0.455 4 P HA 0.027 nan 4.420 nan 0.000 0.268 4 P C -0.882 176.450 177.300 0.053 0.000 1.205 4 P CA 0.032 63.165 63.100 0.055 0.000 0.771 4 P CB 0.715 32.453 31.700 0.064 0.000 0.858 5 T N 2.062 116.657 114.554 0.068 0.000 2.779 5 T HA 0.415 4.768 4.350 0.004 0.000 0.280 5 T C -0.048 174.731 174.700 0.131 0.000 0.987 5 T CA -0.397 61.750 62.100 0.079 0.000 0.966 5 T CB 1.014 69.918 68.868 0.061 0.000 0.933 5 T HN 0.082 nan 8.240 nan 0.000 0.442 6 V N 4.085 124.101 119.914 0.170 0.000 2.919 6 V HA 0.818 4.941 4.120 0.004 0.000 0.316 6 V C -0.947 175.294 176.094 0.246 0.000 1.077 6 V CA -0.952 61.468 62.300 0.202 0.000 0.977 6 V CB 1.780 33.739 31.823 0.226 0.000 1.039 6 V HN 0.872 nan 8.190 nan 0.000 0.441 7 F N 1.768 121.813 119.950 0.157 0.000 2.588 7 F HA 0.876 5.405 4.527 0.004 0.000 0.314 7 F C -1.792 174.237 175.800 0.382 0.000 1.069 7 F CA -1.273 56.793 58.000 0.110 0.000 0.931 7 F CB 1.574 40.611 39.000 0.063 0.000 1.260 7 F HN 0.207 nan 8.300 nan 0.000 0.465 8 F N 1.506 121.607 119.950 0.252 0.000 2.507 8 F HA 0.401 4.930 4.527 0.004 0.000 0.325 8 F C -0.566 175.414 175.800 0.299 0.000 1.116 8 F CA -1.530 56.599 58.000 0.217 0.000 0.930 8 F CB 1.702 40.905 39.000 0.339 0.000 1.146 8 F HN 0.460 nan 8.300 nan 0.000 0.447 9 D N 3.893 124.574 120.400 0.467 0.000 2.274 9 D HA 0.329 4.971 4.640 0.004 0.000 0.239 9 D C 0.050 176.493 176.300 0.238 0.000 1.104 9 D CA -0.045 54.148 54.000 0.322 0.000 0.840 9 D CB 1.680 42.648 40.800 0.280 0.000 1.100 9 D HN 0.086 nan 8.370 nan 0.000 0.477 10 I N 1.546 122.231 120.570 0.192 0.000 2.428 10 I HA 0.539 4.712 4.170 0.004 0.000 0.296 10 I C 0.508 176.676 176.117 0.084 0.000 0.985 10 I CA -0.871 60.520 61.300 0.152 0.000 1.260 10 I CB 1.086 39.158 38.000 0.120 0.000 1.389 10 I HN 0.271 nan 8.210 nan 0.000 0.484 11 A N 5.798 128.652 122.820 0.056 0.000 2.423 11 A HA 0.827 5.149 4.320 0.004 0.000 0.304 11 A C -1.171 176.387 177.584 -0.044 0.000 1.104 11 A CA -0.522 51.522 52.037 0.011 0.000 0.757 11 A CB 1.879 20.890 19.000 0.017 0.000 1.313 11 A HN 0.380 nan 8.150 nan 0.000 0.423 12 V N 1.993 121.846 119.914 -0.102 0.000 2.443 12 V HA 0.365 4.488 4.120 0.004 0.000 0.293 12 V C -0.719 175.283 176.094 -0.154 0.000 1.021 12 V CA -0.334 61.829 62.300 -0.229 0.000 0.848 12 V CB 1.192 32.772 31.823 -0.406 0.000 0.998 12 V HN 0.997 nan 8.190 nan 0.000 0.424 13 D N 4.530 124.855 120.400 -0.126 0.000 2.702 13 D HA -0.204 4.439 4.640 0.004 0.000 0.233 13 D C 1.390 177.664 176.300 -0.044 0.000 1.164 13 D CA 1.978 55.934 54.000 -0.073 0.000 0.638 13 D CB -0.999 39.757 40.800 -0.073 0.000 1.041 13 D HN 1.378 nan 8.370 nan 0.000 0.422 14 G N -1.157 107.623 108.800 -0.034 0.000 2.253 14 G HA2 -0.341 3.622 3.960 0.004 0.000 0.251 14 G HA3 -0.341 3.622 3.960 0.004 0.000 0.251 14 G C 0.109 175.003 174.900 -0.011 0.000 0.998 14 G CA 0.301 45.392 45.100 -0.016 0.000 0.621 14 G HN 0.396 nan 8.290 nan 0.000 0.524 15 E N 1.973 122.161 120.200 -0.021 0.000 2.259 15 E HA 0.390 4.743 4.350 0.004 0.000 0.281 15 E C -2.369 174.228 176.600 -0.004 0.000 1.037 15 E CA -1.858 54.536 56.400 -0.011 0.000 0.854 15 E CB 1.119 30.811 29.700 -0.014 0.000 1.051 15 E HN 0.214 nan 8.360 nan 0.000 0.409 16 P HA 0.004 nan 4.420 nan 0.000 0.271 16 P C 0.288 177.603 177.300 0.025 0.000 1.220 16 P CA -0.148 62.966 63.100 0.024 0.000 0.768 16 P CB 0.676 32.393 31.700 0.029 0.000 0.848 17 L N 3.567 124.810 121.223 0.032 0.000 2.262 17 L HA 0.562 4.904 4.340 0.004 0.000 0.197 17 L C 0.884 177.779 176.870 0.041 0.000 1.073 17 L CA 1.805 56.669 54.840 0.039 0.000 0.800 17 L CB -0.641 41.443 42.059 0.040 0.000 0.987 17 L HN 0.610 nan 8.230 nan 0.000 0.470 18 G N -0.955 107.876 108.800 0.051 0.000 2.317 18 G HA2 0.300 4.263 3.960 0.004 0.000 0.293 18 G HA3 0.300 4.263 3.960 0.004 0.000 0.293 18 G C -1.660 173.280 174.900 0.067 0.000 1.287 18 G CA -0.616 44.510 45.100 0.043 0.000 0.850 18 G HN 0.226 nan 8.290 nan 0.000 0.515 19 R N -0.557 119.970 120.500 0.044 0.000 2.460 19 R HA 0.711 5.054 4.340 0.004 0.000 0.303 19 R C -0.947 175.350 176.300 -0.005 0.000 0.968 19 R CA -0.409 55.730 56.100 0.064 0.000 0.889 19 R CB 1.775 32.086 30.300 0.018 0.000 1.123 19 R HN 0.478 nan 8.270 nan 0.000 0.455 20 V N 3.426 123.322 119.914 -0.030 0.000 2.417 20 V HA 0.446 4.569 4.120 0.004 0.000 0.291 20 V C -0.464 175.348 176.094 -0.469 0.000 1.024 20 V CA -0.680 61.453 62.300 -0.278 0.000 0.861 20 V CB 1.810 33.418 31.823 -0.358 0.000 0.985 20 V HN 0.861 nan 8.190 nan 0.000 0.436 21 S N 4.241 119.643 115.700 -0.497 0.000 2.509 21 S HA 0.828 5.300 4.470 0.004 0.000 0.297 21 S C -0.928 173.274 174.600 -0.665 0.000 1.118 21 S CA -0.298 57.657 58.200 -0.409 0.000 1.074 21 S CB 0.984 64.083 63.200 -0.169 0.000 1.038 21 S HN 0.454 nan 8.310 nan 0.000 0.498 22 F N 1.109 120.976 119.950 -0.137 0.000 2.551 22 F HA 0.429 4.959 4.527 0.004 0.000 0.316 22 F C 0.302 175.975 175.800 -0.211 0.000 1.089 22 F CA -0.875 56.983 58.000 -0.236 0.000 0.915 22 F CB 1.408 40.195 39.000 -0.354 0.000 1.186 22 F HN 0.480 nan 8.300 nan 0.000 0.456 23 E N 3.647 123.796 120.200 -0.086 0.000 2.174 23 E HA 0.515 4.867 4.350 0.004 0.000 0.282 23 E C -1.513 174.827 176.600 -0.434 0.000 0.992 23 E CA -0.480 55.819 56.400 -0.169 0.000 0.803 23 E CB 0.950 30.574 29.700 -0.128 0.000 1.090 23 E HN 0.619 nan 8.360 nan 0.000 0.396 24 L N 4.975 126.021 121.223 -0.294 0.000 2.282 24 L HA 0.326 4.669 4.340 0.004 0.000 0.288 24 L C -0.478 176.268 176.870 -0.206 0.000 1.033 24 L CA -0.935 53.704 54.840 -0.335 0.000 0.807 24 L CB 0.715 42.744 42.059 -0.050 0.000 1.209 24 L HN 0.636 nan 8.230 nan 0.000 0.423 25 F N 2.363 122.319 119.950 0.009 0.000 2.662 25 F HA 0.154 4.683 4.527 0.005 0.000 0.365 25 F C 1.492 177.322 175.800 0.050 0.000 1.222 25 F CA -0.514 57.496 58.000 0.017 0.000 1.315 25 F CB -0.661 38.333 39.000 -0.009 0.000 1.711 25 F HN 0.584 nan 8.300 nan 0.000 0.651 26 A N 0.666 123.595 122.820 0.180 0.000 2.070 26 A HA -0.183 4.139 4.320 0.004 0.000 0.220 26 A C 2.175 179.826 177.584 0.111 0.000 1.159 26 A CA 1.597 53.712 52.037 0.129 0.000 0.656 26 A CB -0.477 18.578 19.000 0.093 0.000 0.800 26 A HN 0.558 nan 8.150 nan 0.000 0.453 27 D N -0.496 119.976 120.400 0.121 0.000 2.317 27 D HA -0.095 4.548 4.640 0.004 0.000 0.211 27 D C 1.478 177.819 176.300 0.070 0.000 0.966 27 D CA 1.145 55.193 54.000 0.080 0.000 0.876 27 D CB -0.134 40.705 40.800 0.065 0.000 0.927 27 D HN 0.491 nan 8.370 nan 0.000 0.519 28 K N -0.225 120.236 120.400 0.102 0.000 2.329 28 K HA 0.129 4.452 4.320 0.004 0.000 0.198 28 K C 0.495 177.143 176.600 0.080 0.000 1.085 28 K CA 0.466 56.793 56.287 0.067 0.000 0.961 28 K CB 1.642 34.166 32.500 0.041 0.000 0.971 28 K HN 0.068 nan 8.250 nan 0.000 0.502 29 V N 0.002 119.993 119.914 0.128 0.000 2.384 29 V HA 0.246 4.368 4.120 0.004 0.000 0.257 29 V C -2.258 173.903 176.094 0.111 0.000 0.969 29 V CA -1.592 60.775 62.300 0.113 0.000 0.910 29 V CB 0.702 32.617 31.823 0.154 0.000 1.150 29 V HN -0.064 nan 8.190 nan 0.000 0.481 30 P HA -0.237 nan 4.420 nan 0.000 0.216 30 P C 1.430 178.768 177.300 0.063 0.000 1.153 30 P CA 1.735 64.875 63.100 0.067 0.000 0.858 30 P CB 0.602 32.328 31.700 0.043 0.000 0.789 31 K N -0.740 119.685 120.400 0.041 0.000 2.116 31 K HA -0.038 4.284 4.320 0.004 0.000 0.203 31 K C 1.978 178.612 176.600 0.057 0.000 1.052 31 K CA 1.440 57.736 56.287 0.016 0.000 0.952 31 K CB -0.274 32.155 32.500 -0.119 0.000 0.729 31 K HN 0.026 nan 8.250 nan 0.000 0.446 32 T N 0.731 115.358 114.554 0.121 0.000 2.812 32 T HA -0.053 4.300 4.350 0.004 0.000 0.264 32 T C 1.914 176.577 174.700 -0.062 0.000 1.042 32 T CA 1.138 63.298 62.100 0.101 0.000 1.140 32 T CB -0.252 68.642 68.868 0.044 0.000 0.870 32 T HN 0.346 nan 8.240 nan 0.000 0.445 33 A N 1.717 124.571 122.820 0.058 0.000 1.908 33 A HA -0.164 4.159 4.320 0.004 0.000 0.218 33 A C 2.260 179.915 177.584 0.118 0.000 1.181 33 A CA 1.983 54.106 52.037 0.142 0.000 0.627 33 A CB -0.625 18.468 19.000 0.155 0.000 0.818 33 A HN 0.420 nan 8.150 nan 0.000 0.445 34 E N 0.648 120.890 120.200 0.070 0.000 2.077 34 E HA -0.203 4.149 4.350 0.004 0.000 0.193 34 E C 1.808 178.373 176.600 -0.058 0.000 0.989 34 E CA 1.687 58.102 56.400 0.025 0.000 0.800 34 E CB -0.514 29.216 29.700 0.050 0.000 0.746 34 E HN 0.632 nan 8.360 nan 0.000 0.452 35 N N -0.749 117.889 118.700 -0.103 0.000 2.043 35 N HA -0.192 4.550 4.740 0.004 0.000 0.193 35 N C 1.700 177.169 175.510 -0.068 0.000 1.037 35 N CA 1.683 54.599 53.050 -0.224 0.000 0.851 35 N CB -0.633 37.716 38.487 -0.229 0.000 1.027 35 N HN 0.234 nan 8.380 nan 0.000 0.422 36 F N 1.374 121.277 119.950 -0.078 0.000 2.095 36 F HA -0.056 4.473 4.527 0.004 0.000 0.298 36 F C 2.640 178.463 175.800 0.038 0.000 1.104 36 F CA 1.425 59.462 58.000 0.061 0.000 1.232 36 F CB -0.348 38.723 39.000 0.117 0.000 0.987 36 F HN 0.033 nan 8.300 nan 0.000 0.475 37 R N 0.311 120.904 120.500 0.154 0.000 2.082 37 R HA -0.191 4.152 4.340 0.004 0.000 0.234 37 R C 2.337 178.573 176.300 -0.107 0.000 1.136 37 R CA 1.575 57.702 56.100 0.046 0.000 0.935 37 R CB -0.837 29.498 30.300 0.059 0.000 0.842 37 R HN 0.359 nan 8.270 nan 0.000 0.430 38 A N 0.951 123.673 122.820 -0.163 0.000 1.972 38 A HA -0.104 4.218 4.320 0.004 0.000 0.219 38 A C 2.222 179.583 177.584 -0.373 0.000 1.169 38 A CA 1.107 52.991 52.037 -0.255 0.000 0.635 38 A CB -0.418 18.412 19.000 -0.284 0.000 0.810 38 A HN 0.360 nan 8.150 nan 0.000 0.446 39 L N -0.598 120.355 121.223 -0.450 0.000 2.217 39 L HA -0.085 4.258 4.340 0.004 0.000 0.211 39 L C 2.541 179.019 176.870 -0.653 0.000 1.107 39 L CA 1.115 55.533 54.840 -0.703 0.000 0.783 39 L CB -0.216 41.219 42.059 -1.040 0.000 0.919 39 L HN 0.296 nan 8.230 nan 0.000 0.442 40 S N -0.933 114.531 115.700 -0.394 0.000 2.436 40 S HA -0.107 4.365 4.470 0.004 0.000 0.228 40 S C 2.040 176.521 174.600 -0.198 0.000 1.014 40 S CA 1.492 59.588 58.200 -0.173 0.000 0.950 40 S CB -0.135 63.027 63.200 -0.062 0.000 0.784 40 S HN 0.605 nan 8.310 nan 0.000 0.504 41 T N -1.375 113.054 114.554 -0.209 0.000 3.043 41 T HA 0.311 4.664 4.350 0.004 0.000 0.263 41 T C 1.636 176.202 174.700 -0.223 0.000 1.094 41 T CA 0.926 62.919 62.100 -0.178 0.000 1.127 41 T CB -0.267 68.516 68.868 -0.141 0.000 0.905 41 T HN 0.526 nan 8.240 nan 0.000 0.490 42 G N 2.383 110.990 108.800 -0.320 0.000 2.148 42 G HA2 -0.337 3.625 3.960 0.004 0.000 0.254 42 G HA3 -0.337 3.625 3.960 0.004 0.000 0.254 42 G C 0.635 175.321 174.900 -0.357 0.000 0.981 42 G CA 0.568 45.450 45.100 -0.364 0.000 0.670 42 G HN 0.796 nan 8.290 nan 0.000 0.528 43 E N -0.252 119.751 120.200 -0.329 0.000 2.409 43 E HA -0.013 4.340 4.350 0.004 0.000 0.198 43 E C 1.632 178.029 176.600 -0.339 0.000 1.024 43 E CA 0.787 57.023 56.400 -0.274 0.000 0.861 43 E CB -0.073 29.500 29.700 -0.212 0.000 0.788 43 E HN 0.306 nan 8.360 nan 0.000 0.521 44 K N 0.148 120.221 120.400 -0.544 0.000 2.404 44 K HA 0.115 4.437 4.320 0.004 0.000 0.194 44 K C 1.106 177.339 176.600 -0.612 0.000 1.023 44 K CA 0.657 56.570 56.287 -0.624 0.000 1.094 44 K CB 0.923 32.856 32.500 -0.946 0.000 0.841 44 K HN 0.390 nan 8.250 nan 0.000 0.523 45 G N 1.533 110.042 108.800 -0.485 0.000 2.176 45 G HA2 -0.240 3.722 3.960 0.004 0.000 0.232 45 G HA3 -0.240 3.722 3.960 0.004 0.000 0.232 45 G C -0.038 174.758 174.900 -0.172 0.000 0.986 45 G CA 0.185 45.144 45.100 -0.236 0.000 0.643 45 G HN 0.318 nan 8.290 nan 0.000 0.522 46 F N -1.947 117.843 119.950 -0.267 0.000 2.668 46 F HA 0.872 5.401 4.527 0.004 0.000 0.309 46 F C 0.392 175.768 175.800 -0.707 0.000 1.117 46 F CA -0.703 57.043 58.000 -0.423 0.000 0.951 46 F CB 1.073 39.871 39.000 -0.337 0.000 1.323 46 F HN 1.073 nan 8.300 nan 0.000 0.451 47 G N 0.116 108.398 108.800 -0.862 0.000 2.356 47 G HA2 0.204 4.167 3.960 0.004 0.000 0.281 47 G HA3 0.204 4.167 3.960 0.004 0.000 0.281 47 G C -1.373 173.123 174.900 -0.675 0.000 1.246 47 G CA -0.578 43.940 45.100 -0.970 0.000 0.889 47 G HN 0.571 nan 8.290 nan 0.000 0.486 48 Y N 0.653 120.747 120.300 -0.342 0.000 2.395 48 Y HA 0.271 4.824 4.550 0.004 0.000 0.293 48 Y C 1.939 177.714 175.900 -0.208 0.000 1.123 48 Y CA 0.535 58.503 58.100 -0.220 0.000 1.227 48 Y CB 0.008 38.263 38.460 -0.343 0.000 1.012 48 Y HN 0.335 nan 8.280 nan 0.000 0.552 49 K N 0.386 120.744 120.400 -0.070 0.000 2.491 49 K HA 0.139 4.461 4.320 0.004 0.000 0.279 49 K C 1.185 177.777 176.600 -0.013 0.000 1.026 49 K CA 1.128 57.377 56.287 -0.064 0.000 1.070 49 K CB -0.193 32.260 32.500 -0.078 0.000 0.887 49 K HN 0.543 nan 8.250 nan 0.000 0.481 50 G N 2.249 111.049 108.800 0.001 0.000 2.199 50 G HA2 -0.312 3.650 3.960 0.004 0.000 0.254 50 G HA3 -0.312 3.650 3.960 0.004 0.000 0.254 50 G C 0.036 174.966 174.900 0.050 0.000 0.982 50 G CA 0.473 45.585 45.100 0.020 0.000 0.632 50 G HN 0.844 nan 8.290 nan 0.000 0.529 51 S N -0.439 115.317 115.700 0.092 0.000 2.693 51 S HA 0.757 5.230 4.470 0.004 0.000 0.276 51 S C 0.739 175.391 174.600 0.087 0.000 1.192 51 S CA 0.007 58.311 58.200 0.173 0.000 0.994 51 S CB 1.987 65.353 63.200 0.276 0.000 1.012 51 S HN 1.707 nan 8.310 nan 0.000 0.550 52 C N -0.682 118.686 119.300 0.113 0.000 2.668 52 C HA 0.822 5.285 4.460 0.004 0.000 0.355 52 C C -0.553 174.418 174.990 -0.031 0.000 1.277 52 C CA -1.300 57.774 59.018 0.093 0.000 1.787 52 C CB -0.445 27.370 27.740 0.126 0.000 2.233 52 C HN 0.725 nan 8.230 nan 0.000 0.495 53 F N 2.156 122.144 119.950 0.063 0.000 2.404 53 F HA 0.304 4.834 4.527 0.004 0.000 0.359 53 F C 1.995 177.799 175.800 0.007 0.000 1.134 53 F CA -0.053 57.952 58.000 0.008 0.000 1.160 53 F CB 0.252 39.270 39.000 0.030 0.000 1.186 53 F HN 0.772 nan 8.300 nan 0.000 0.526 54 H N 2.087 121.191 119.070 0.056 0.000 2.544 54 H HA 0.233 4.792 4.556 0.004 0.000 0.269 54 H C 0.338 175.709 175.328 0.071 0.000 0.970 54 H CA 0.089 56.170 56.048 0.057 0.000 1.219 54 H CB 0.450 30.217 29.762 0.009 0.000 1.421 54 H HN 0.462 nan 8.280 nan 0.000 0.555 55 R N 0.879 121.214 120.500 -0.275 0.000 2.531 55 R HA 0.485 4.828 4.340 0.004 0.000 0.293 55 R C -1.773 174.488 176.300 -0.064 0.000 1.124 55 R CA -0.389 55.617 56.100 -0.157 0.000 0.945 55 R CB 1.330 31.463 30.300 -0.278 0.000 1.195 55 R HN 0.098 nan 8.270 nan 0.000 0.433 56 I N 6.023 126.608 120.570 0.025 0.000 2.466 56 I HA 0.426 4.599 4.170 0.004 0.000 0.289 56 I C -0.426 175.730 176.117 0.064 0.000 1.026 56 I CA -0.781 60.547 61.300 0.048 0.000 1.078 56 I CB 2.296 40.346 38.000 0.083 0.000 1.249 56 I HN 0.484 nan 8.210 nan 0.000 0.429 57 I N 7.615 128.229 120.570 0.075 0.000 2.448 57 I HA 0.319 4.491 4.170 0.004 0.000 0.281 57 I C -2.431 173.777 176.117 0.151 0.000 1.027 57 I CA -1.987 59.398 61.300 0.142 0.000 1.111 57 I CB 1.832 39.995 38.000 0.270 0.000 1.236 57 I HN 0.157 nan 8.210 nan 0.000 0.452 58 P HA -0.009 nan 4.420 nan 0.000 0.263 58 P C 0.996 178.374 177.300 0.130 0.000 1.175 58 P CA 0.963 64.117 63.100 0.090 0.000 0.761 58 P CB 0.576 32.306 31.700 0.051 0.000 0.794 59 G N 1.380 110.258 108.800 0.130 0.000 2.212 59 G HA2 -0.349 3.613 3.960 0.004 0.000 0.266 59 G HA3 -0.349 3.613 3.960 0.004 0.000 0.266 59 G C 0.411 175.480 174.900 0.282 0.000 0.978 59 G CA 0.411 45.609 45.100 0.163 0.000 0.632 59 G HN 0.525 nan 8.290 nan 0.000 0.537 60 F N 0.572 120.578 119.950 0.093 0.000 2.199 60 F HA 0.721 5.251 4.527 0.004 0.000 0.244 60 F C 0.529 176.393 175.800 0.108 0.000 1.027 60 F CA 1.532 59.601 58.000 0.115 0.000 1.207 60 F CB 0.158 39.226 39.000 0.112 0.000 1.500 60 F HN 0.514 nan 8.300 nan 0.000 0.622 61 M N -0.282 119.180 119.600 -0.229 0.000 2.895 61 M HA 0.470 4.953 4.480 0.004 0.000 0.271 61 M C -1.916 174.315 176.300 -0.116 0.000 1.174 61 M CA -1.425 53.723 55.300 -0.254 0.000 0.816 61 M CB 1.385 33.654 32.600 -0.552 0.000 1.647 61 M HN -0.047 nan 8.290 nan 0.000 0.506 62 C N 1.325 120.647 119.300 0.038 0.000 2.301 62 C HA 0.761 5.224 4.460 0.004 0.000 0.323 62 C C -0.479 174.664 174.990 0.256 0.000 1.265 62 C CA -0.406 58.702 59.018 0.150 0.000 1.503 62 C CB 0.815 28.642 27.740 0.146 0.000 2.195 62 C HN 0.850 nan 8.230 nan 0.000 0.477 63 Q N 1.790 121.631 119.800 0.069 0.000 2.271 63 Q HA 0.657 4.999 4.340 0.004 0.000 0.258 63 Q C 0.129 175.838 176.000 -0.485 0.000 0.936 63 Q CA 0.028 55.720 55.803 -0.185 0.000 0.909 63 Q CB 1.527 30.056 28.738 -0.348 0.000 1.253 63 Q HN 0.994 nan 8.270 nan 0.000 0.440 64 G N 0.259 108.488 108.800 -0.951 0.000 2.947 64 G HA2 0.565 4.528 3.960 0.004 0.000 0.293 64 G HA3 0.565 4.528 3.960 0.004 0.000 0.293 64 G C 0.161 174.496 174.900 -0.942 0.000 1.243 64 G CA -0.123 44.318 45.100 -1.097 0.000 0.802 64 G HN 1.014 nan 8.290 nan 0.000 0.560 65 G N -0.678 107.788 108.800 -0.555 0.000 2.195 65 G HA2 -0.227 3.736 3.960 0.004 0.000 0.246 65 G HA3 -0.227 3.736 3.960 0.004 0.000 0.246 65 G C 0.272 175.254 174.900 0.138 0.000 0.984 65 G CA 0.777 45.915 45.100 0.064 0.000 0.633 65 G HN 0.960 nan 8.290 nan 0.000 0.525 66 D N 1.095 121.470 120.400 -0.042 0.000 2.508 66 D HA 0.396 5.039 4.640 0.004 0.000 0.224 66 D C 1.570 177.725 176.300 -0.242 0.000 1.171 66 D CA -0.726 53.145 54.000 -0.214 0.000 1.006 66 D CB -0.810 39.794 40.800 -0.327 0.000 1.073 66 D HN 0.382 nan 8.370 nan 0.000 0.513 67 F N 0.899 120.777 119.950 -0.119 0.000 2.780 67 F HA 0.084 4.614 4.527 0.004 0.000 0.299 67 F C 1.804 177.370 175.800 -0.389 0.000 1.146 67 F CA 0.581 58.482 58.000 -0.166 0.000 1.428 67 F CB -0.705 38.311 39.000 0.026 0.000 1.115 67 F HN 0.174 nan 8.300 nan 0.000 0.583 68 T N -1.824 112.410 114.554 -0.535 0.000 2.988 68 T HA 0.184 4.537 4.350 0.004 0.000 0.240 68 T C 1.844 176.301 174.700 -0.404 0.000 1.014 68 T CA 0.287 62.173 62.100 -0.356 0.000 1.155 68 T CB -0.260 68.403 68.868 -0.342 0.000 0.872 68 T HN 0.311 nan 8.240 nan 0.000 0.440 69 R N -0.367 119.881 120.500 -0.420 0.000 2.308 69 R HA 0.296 4.639 4.340 0.004 0.000 0.202 69 R C 0.030 176.210 176.300 -0.200 0.000 0.898 69 R CA 0.149 56.098 56.100 -0.252 0.000 1.046 69 R CB -0.032 30.158 30.300 -0.185 0.000 1.026 69 R HN 0.595 nan 8.270 nan 0.000 0.512 70 H N -0.354 118.648 119.070 -0.113 0.000 2.921 70 H HA -0.158 4.401 4.556 0.004 0.000 0.281 70 H C 0.126 175.370 175.328 -0.141 0.000 1.165 70 H CA 0.993 56.986 56.048 -0.091 0.000 1.151 70 H CB -1.379 28.369 29.762 -0.023 0.000 1.311 70 H HN 0.457 nan 8.280 nan 0.000 0.361 71 N N -1.856 116.712 118.700 -0.220 0.000 2.036 71 N HA 0.231 4.973 4.740 0.004 0.000 0.228 71 N C 1.334 176.560 175.510 -0.474 0.000 1.368 71 N CA 0.631 53.539 53.050 -0.235 0.000 0.846 71 N CB 0.850 39.285 38.487 -0.087 0.000 1.145 71 N HN 0.438 nan 8.380 nan 0.000 0.502 72 G N -0.131 108.218 108.800 -0.751 0.000 2.218 72 G HA2 -0.309 3.654 3.960 0.004 0.000 0.216 72 G HA3 -0.309 3.654 3.960 0.004 0.000 0.216 72 G C 0.893 175.644 174.900 -0.248 0.000 0.994 72 G CA 0.640 45.402 45.100 -0.564 0.000 0.637 72 G HN 0.694 nan 8.290 nan 0.000 0.505 73 T N -1.376 113.049 114.554 -0.215 0.000 3.060 73 T HA 0.566 4.918 4.350 0.004 0.000 0.249 73 T C 1.399 176.000 174.700 -0.164 0.000 1.079 73 T CA 1.311 63.324 62.100 -0.146 0.000 1.013 73 T CB 1.025 69.828 68.868 -0.107 0.000 0.975 73 T HN 1.321 nan 8.240 nan 0.000 0.518 74 G N -0.091 108.571 108.800 -0.229 0.000 3.122 74 G HA2 0.658 4.620 3.960 0.004 0.000 0.180 74 G HA3 0.658 4.620 3.960 0.004 0.000 0.180 74 G C 0.195 174.894 174.900 -0.336 0.000 1.279 74 G CA -0.449 44.490 45.100 -0.269 0.000 0.987 74 G HN 1.058 nan 8.290 nan 0.000 0.589 75 G N -1.212 107.271 108.800 -0.529 0.000 2.699 75 G HA2 0.424 4.386 3.960 0.004 0.000 0.686 75 G HA3 0.424 4.386 3.960 0.004 0.000 0.686 75 G C -0.577 174.024 174.900 -0.497 0.000 1.301 75 G CA 0.167 44.791 45.100 -0.794 0.000 0.816 75 G HN 1.409 nan 8.290 nan 0.000 0.595 76 K N -1.512 118.643 120.400 -0.408 0.000 2.579 76 K HA 0.818 5.141 4.320 0.004 0.000 0.284 76 K C 0.254 176.918 176.600 0.107 0.000 0.990 76 K CA -0.385 55.839 56.287 -0.105 0.000 0.880 76 K CB 1.268 33.670 32.500 -0.163 0.000 1.488 76 K HN 1.522 nan 8.250 nan 0.000 0.425 77 S N -0.047 115.752 115.700 0.165 0.000 2.686 77 S HA 0.280 4.753 4.470 0.004 0.000 0.270 77 S C 1.379 176.030 174.600 0.085 0.000 1.194 77 S CA -0.622 57.685 58.200 0.177 0.000 0.990 77 S CB 0.033 63.426 63.200 0.322 0.000 1.029 77 S HN 0.796 nan 8.310 nan 0.000 0.560 78 I N -2.512 117.935 120.570 -0.205 0.000 3.444 78 I HA 0.156 4.328 4.170 0.004 0.000 0.287 78 I C 0.577 176.522 176.117 -0.287 0.000 1.302 78 I CA 0.534 61.691 61.300 -0.237 0.000 1.368 78 I CB -0.527 37.154 38.000 -0.532 0.000 1.048 78 I HN 0.518 nan 8.210 nan 0.000 0.487 79 Y N 2.182 122.477 120.300 -0.008 0.000 2.458 79 Y HA 0.601 5.154 4.550 0.005 0.000 0.256 79 Y C 1.341 177.259 175.900 0.030 0.000 1.159 79 Y CA -0.170 57.916 58.100 -0.025 0.000 1.261 79 Y CB 0.182 38.579 38.460 -0.105 0.000 1.119 79 Y HN 0.360 nan 8.280 nan 0.000 0.524 80 G N -0.058 108.836 108.800 0.156 0.000 2.315 80 G HA2 -0.135 3.828 3.960 0.004 0.000 0.296 80 G HA3 -0.135 3.828 3.960 0.004 0.000 0.296 80 G C 0.066 175.019 174.900 0.089 0.000 1.289 80 G CA -0.150 45.013 45.100 0.104 0.000 0.996 80 G HN -0.040 nan 8.290 nan 0.000 0.487 81 E N 0.202 120.434 120.200 0.053 0.000 2.051 81 E HA 0.069 4.421 4.350 0.004 0.000 0.192 81 E C 0.909 177.566 176.600 0.096 0.000 0.991 81 E CA 1.952 58.369 56.400 0.029 0.000 0.799 81 E CB -0.076 29.620 29.700 -0.006 0.000 0.748 81 E HN 0.574 nan 8.360 nan 0.000 0.449 82 K N -1.306 119.178 120.400 0.138 0.000 2.480 82 K HA 0.464 4.786 4.320 0.004 0.000 0.258 82 K C -0.997 175.772 176.600 0.283 0.000 0.990 82 K CA -0.869 55.519 56.287 0.168 0.000 0.857 82 K CB 1.972 34.506 32.500 0.057 0.000 1.384 82 K HN 0.051 nan 8.250 nan 0.000 0.446 83 F N -1.575 118.414 119.950 0.065 0.000 2.664 83 F HA 0.512 5.042 4.527 0.004 0.000 0.317 83 F C -0.816 174.984 175.800 0.001 0.000 1.108 83 F CA -1.465 56.553 58.000 0.029 0.000 0.957 83 F CB 0.437 39.464 39.000 0.044 0.000 1.365 83 F HN 0.358 nan 8.300 nan 0.000 0.475 84 E N 0.109 120.295 120.200 -0.024 0.000 2.442 84 E HA 0.132 4.484 4.350 0.004 0.000 0.260 84 E C -1.133 175.329 176.600 -0.230 0.000 1.148 84 E CA -0.155 56.185 56.400 -0.101 0.000 0.976 84 E CB 0.089 29.776 29.700 -0.022 0.000 0.967 84 E HN 0.374 nan 8.360 nan 0.000 0.454 85 D N 1.558 121.846 120.400 -0.188 0.000 2.336 85 D HA -0.013 4.629 4.640 0.004 0.000 0.249 85 D C 0.670 176.808 176.300 -0.270 0.000 1.213 85 D CA 0.098 53.935 54.000 -0.271 0.000 0.870 85 D CB 0.950 41.608 40.800 -0.236 0.000 1.076 85 D HN 0.572 nan 8.370 nan 0.000 0.483 86 E N 2.783 122.851 120.200 -0.220 0.000 2.017 86 E HA -0.213 4.139 4.350 0.004 0.000 0.193 86 E C 0.060 176.527 176.600 -0.221 0.000 0.997 86 E CA 1.187 57.506 56.400 -0.135 0.000 0.804 86 E CB 0.323 30.005 29.700 -0.030 0.000 0.757 86 E HN 0.641 nan 8.360 nan 0.000 0.448 87 N N -3.042 115.436 118.700 -0.369 0.000 3.227 87 N HA 0.117 4.860 4.740 0.004 0.000 0.241 87 N C -1.458 173.698 175.510 -0.590 0.000 1.480 87 N CA -0.662 52.161 53.050 -0.378 0.000 0.886 87 N CB 0.059 38.474 38.487 -0.119 0.000 1.406 87 N HN -0.059 nan 8.380 nan 0.000 0.514 88 F N -0.025 119.955 119.950 0.050 0.000 2.818 88 F HA 0.539 5.067 4.527 0.003 0.000 0.369 88 F C 1.010 176.836 175.800 0.043 0.000 1.327 88 F CA -0.724 57.312 58.000 0.059 0.000 1.211 88 F CB -0.167 38.873 39.000 0.067 0.000 1.036 88 F HN 0.452 nan 8.300 nan 0.000 0.510 89 I N -0.188 120.455 120.570 0.121 0.000 2.286 89 I HA -0.185 3.988 4.170 0.004 0.000 0.248 89 I C 0.791 176.941 176.117 0.055 0.000 1.115 89 I CA 1.222 62.566 61.300 0.073 0.000 1.392 89 I CB -0.006 38.008 38.000 0.023 0.000 1.065 89 I HN 0.028 nan 8.210 nan 0.000 0.418 90 L N 0.986 122.239 121.223 0.049 0.000 2.343 90 L HA 0.349 4.692 4.340 0.004 0.000 0.275 90 L C -0.045 176.836 176.870 0.018 0.000 1.056 90 L CA -0.610 54.228 54.840 -0.003 0.000 0.804 90 L CB 0.928 42.966 42.059 -0.034 0.000 1.203 90 L HN -0.066 nan 8.230 nan 0.000 0.440 91 K N 0.036 120.430 120.400 -0.010 0.000 2.313 91 K HA 0.431 4.753 4.320 0.004 0.000 0.235 91 K C -0.901 175.665 176.600 -0.057 0.000 1.035 91 K CA -0.958 55.349 56.287 0.033 0.000 0.868 91 K CB 1.095 33.642 32.500 0.078 0.000 1.232 91 K HN 0.399 nan 8.250 nan 0.000 0.459 92 H N 0.621 119.696 119.070 0.009 0.000 2.788 92 H HA 0.120 4.678 4.556 0.004 0.000 0.254 92 H C 0.729 176.046 175.328 -0.019 0.000 1.541 92 H CA -0.103 55.933 56.048 -0.019 0.000 1.295 92 H CB -0.111 29.624 29.762 -0.045 0.000 1.592 92 H HN 0.593 nan 8.280 nan 0.000 0.545 93 T N -1.323 113.265 114.554 0.056 0.000 3.081 93 T HA 0.339 4.691 4.350 0.004 0.000 0.255 93 T C 1.111 175.838 174.700 0.045 0.000 1.113 93 T CA 0.349 62.476 62.100 0.045 0.000 1.082 93 T CB 0.435 69.315 68.868 0.020 0.000 0.939 93 T HN 0.589 nan 8.240 nan 0.000 0.506 94 G N 0.888 109.716 108.800 0.046 0.000 2.321 94 G HA2 0.477 4.439 3.960 0.004 0.000 0.296 94 G HA3 0.477 4.439 3.960 0.004 0.000 0.296 94 G C -3.343 171.585 174.900 0.048 0.000 1.287 94 G CA -1.159 43.970 45.100 0.049 0.000 0.846 94 G HN -0.025 nan 8.290 nan 0.000 0.508 95 P HA 0.361 nan 4.420 nan 0.000 0.267 95 P C 1.019 178.335 177.300 0.027 0.000 1.200 95 P CA 2.052 65.179 63.100 0.045 0.000 0.772 95 P CB 0.968 32.693 31.700 0.042 0.000 0.855 96 G N 1.840 110.655 108.800 0.024 0.000 2.217 96 G HA2 -0.202 3.760 3.960 0.004 0.000 0.246 96 G HA3 -0.202 3.760 3.960 0.004 0.000 0.246 96 G C 0.227 175.108 174.900 -0.032 0.000 0.990 96 G CA -0.497 44.606 45.100 0.006 0.000 0.627 96 G HN 0.456 nan 8.290 nan 0.000 0.522 97 I N 1.172 121.708 120.570 -0.056 0.000 2.648 97 I HA 0.354 4.527 4.170 0.004 0.000 0.284 97 I C 0.476 176.419 176.117 -0.289 0.000 1.153 97 I CA -0.410 60.797 61.300 -0.155 0.000 1.426 97 I CB 1.086 39.002 38.000 -0.141 0.000 1.381 97 I HN 0.168 nan 8.210 nan 0.000 0.571 98 L N 6.614 127.538 121.223 -0.497 0.000 2.296 98 L HA 0.476 4.819 4.340 0.004 0.000 0.286 98 L C -0.114 176.198 176.870 -0.930 0.000 1.023 98 L CA 0.446 54.824 54.840 -0.769 0.000 0.812 98 L CB 1.404 42.781 42.059 -1.136 0.000 1.223 98 L HN 0.660 nan 8.230 nan 0.000 0.421 99 S N 4.758 119.987 115.700 -0.785 0.000 2.618 99 S HA 0.699 5.172 4.470 0.004 0.000 0.277 99 S C -0.924 173.669 174.600 -0.010 0.000 1.138 99 S CA -0.845 57.057 58.200 -0.495 0.000 0.844 99 S CB 1.216 63.905 63.200 -0.852 0.000 1.127 99 S HN 0.542 nan 8.310 nan 0.000 0.474 100 M N 3.068 122.896 119.600 0.380 0.000 2.144 100 M HA 0.422 4.905 4.480 0.004 0.000 0.356 100 M C 0.420 177.121 176.300 0.668 0.000 1.217 100 M CA -0.354 55.231 55.300 0.475 0.000 1.087 100 M CB 0.601 33.366 32.600 0.275 0.000 1.609 100 M HN 0.808 nan 8.290 nan 0.000 0.467 101 A N 5.165 128.353 122.820 0.615 0.000 2.332 101 A HA 0.646 4.968 4.320 0.004 0.000 0.258 101 A C 0.134 177.919 177.584 0.335 0.000 1.087 101 A CA -0.413 51.941 52.037 0.529 0.000 0.802 101 A CB 0.517 19.712 19.000 0.326 0.000 1.042 101 A HN 1.031 nan 8.150 nan 0.000 0.489 102 N N -1.636 117.224 118.700 0.267 0.000 3.277 102 N HA 0.519 5.262 4.740 0.004 0.000 0.278 102 N C -0.716 174.846 175.510 0.086 0.000 1.544 102 N CA -0.200 52.918 53.050 0.113 0.000 0.869 102 N CB 1.480 39.983 38.487 0.027 0.000 1.584 102 N HN 0.689 nan 8.380 nan 0.000 0.564 103 A N -0.558 122.283 122.820 0.036 0.000 2.749 103 A HA 0.703 5.025 4.320 0.004 0.000 0.299 103 A C 0.646 178.238 177.584 0.014 0.000 1.105 103 A CA 0.281 52.336 52.037 0.030 0.000 0.987 103 A CB -0.806 18.203 19.000 0.015 0.000 1.180 103 A HN 1.380 nan 8.150 nan 0.000 0.528 104 G N -0.368 108.433 108.800 0.001 0.000 2.343 104 G HA2 0.158 4.120 3.960 0.004 0.000 0.562 104 G HA3 0.158 4.120 3.960 0.004 0.000 0.562 104 G C -3.418 171.471 174.900 -0.017 0.000 1.269 104 G CA -0.865 44.230 45.100 -0.008 0.000 1.011 104 G HN 0.051 nan 8.290 nan 0.000 0.498 105 P HA 0.201 nan 4.420 nan 0.000 0.262 105 P C 0.033 177.330 177.300 -0.004 0.000 1.182 105 P CA 0.630 63.742 63.100 0.019 0.000 0.761 105 P CB 0.135 31.853 31.700 0.030 0.000 0.795 106 N N 0.755 119.440 118.700 -0.024 0.000 2.738 106 N HA -0.132 4.610 4.740 0.004 0.000 0.249 106 N C -0.241 175.221 175.510 -0.080 0.000 1.047 106 N CA 1.558 54.568 53.050 -0.067 0.000 0.707 106 N CB -2.024 36.445 38.487 -0.030 0.000 0.937 106 N HN 0.552 nan 8.380 nan 0.000 0.545 107 T N -4.019 110.472 114.554 -0.104 0.000 3.571 107 T HA 0.171 4.523 4.350 0.004 0.000 0.292 107 T C 0.072 174.705 174.700 -0.111 0.000 0.994 107 T CA -0.670 61.385 62.100 -0.076 0.000 0.996 107 T CB 0.382 69.231 68.868 -0.032 0.000 1.185 107 T HN 0.043 nan 8.240 nan 0.000 0.482 108 N N 1.307 119.837 118.700 -0.283 0.000 2.513 108 N HA 0.452 5.194 4.740 0.004 0.000 0.268 108 N C 0.772 176.232 175.510 -0.082 0.000 1.180 108 N CA 0.348 53.187 53.050 -0.352 0.000 0.948 108 N CB 1.779 39.643 38.487 -1.037 0.000 1.083 108 N HN 0.564 nan 8.380 nan 0.000 0.455 109 G N 0.279 109.146 108.800 0.111 0.000 2.665 109 G HA2 0.065 4.028 3.960 0.004 0.000 0.204 109 G HA3 0.065 4.028 3.960 0.004 0.000 0.204 109 G C 0.507 175.592 174.900 0.309 0.000 1.883 109 G CA 0.051 45.275 45.100 0.207 0.000 0.734 109 G HN 0.537 nan 8.290 nan 0.000 0.811 110 S N -0.896 114.957 115.700 0.255 0.000 2.728 110 S HA 0.307 4.779 4.470 0.004 0.000 0.257 110 S C 0.507 175.441 174.600 0.556 0.000 1.060 110 S CA -0.181 58.282 58.200 0.438 0.000 1.126 110 S CB 0.332 63.781 63.200 0.415 0.000 1.099 110 S HN 0.362 nan 8.310 nan 0.000 0.617 111 Q N 1.237 121.224 119.800 0.312 0.000 2.327 111 Q HA 0.552 4.894 4.340 0.004 0.000 0.254 111 Q C -0.820 175.378 176.000 0.330 0.000 0.952 111 Q CA -0.110 55.814 55.803 0.201 0.000 0.884 111 Q CB 0.668 29.475 28.738 0.114 0.000 1.224 111 Q HN 0.639 nan 8.270 nan 0.000 0.422 112 F N -0.111 120.021 119.950 0.303 0.000 2.692 112 F HA 0.789 5.318 4.527 0.004 0.000 0.320 112 F C -1.289 174.737 175.800 0.377 0.000 1.123 112 F CA -1.692 56.520 58.000 0.352 0.000 0.961 112 F CB 1.054 40.273 39.000 0.364 0.000 1.383 112 F HN 0.400 nan 8.300 nan 0.000 0.483 113 F N -0.446 119.682 119.950 0.297 0.000 2.619 113 F HA 0.807 5.337 4.527 0.004 0.000 0.308 113 F C -1.807 174.113 175.800 0.200 0.000 1.097 113 F CA -2.024 56.072 58.000 0.160 0.000 0.953 113 F CB 1.331 40.303 39.000 -0.047 0.000 1.287 113 F HN 0.464 nan 8.300 nan 0.000 0.446 114 I N 2.866 123.652 120.570 0.360 0.000 2.328 114 I HA 0.312 4.484 4.170 0.004 0.000 0.287 114 I C -0.492 175.726 176.117 0.168 0.000 1.012 114 I CA -0.627 60.783 61.300 0.184 0.000 1.195 114 I CB 1.030 39.200 38.000 0.283 0.000 1.350 114 I HN 0.675 nan 8.210 nan 0.000 0.464 115 C N 4.288 123.652 119.300 0.106 0.000 2.653 115 C HA 0.076 4.539 4.460 0.004 0.000 0.421 115 C C 1.880 176.925 174.990 0.092 0.000 1.334 115 C CA -0.015 59.078 59.018 0.126 0.000 1.885 115 C CB 0.171 27.985 27.740 0.124 0.000 2.645 115 C HN 0.789 nan 8.230 nan 0.000 0.601 116 T N 1.268 115.883 114.554 0.102 0.000 3.040 116 T HA 0.353 4.705 4.350 0.004 0.000 0.250 116 T C 0.536 175.303 174.700 0.113 0.000 1.058 116 T CA 0.801 62.959 62.100 0.096 0.000 0.988 116 T CB 0.107 69.033 68.868 0.097 0.000 0.993 116 T HN 0.924 nan 8.240 nan 0.000 0.519 117 A N 0.829 123.732 122.820 0.140 0.000 2.588 117 A HA 0.689 5.012 4.320 0.004 0.000 0.290 117 A C -1.053 176.601 177.584 0.116 0.000 1.136 117 A CA -0.919 51.200 52.037 0.136 0.000 0.681 117 A CB 1.027 20.139 19.000 0.185 0.000 1.282 117 A HN 0.165 nan 8.150 nan 0.000 0.421 118 K N 0.695 121.155 120.400 0.100 0.000 2.416 118 K HA 0.319 4.642 4.320 0.004 0.000 0.283 118 K C -0.229 176.367 176.600 -0.008 0.000 1.037 118 K CA 0.976 57.304 56.287 0.069 0.000 0.995 118 K CB 0.156 32.706 32.500 0.084 0.000 0.938 118 K HN 0.721 nan 8.250 nan 0.000 0.475 119 T N 1.703 116.145 114.554 -0.187 0.000 3.514 119 T HA 0.075 4.428 4.350 0.004 0.000 0.259 119 T C 0.748 174.990 174.700 -0.764 0.000 1.466 119 T CA -0.791 60.785 62.100 -0.873 0.000 1.562 119 T CB 0.557 69.014 68.868 -0.685 0.000 0.924 119 T HN 0.740 nan 8.240 nan 0.000 0.678 120 E N 1.455 121.508 120.200 -0.245 0.000 2.331 120 E HA -0.203 4.149 4.350 0.004 0.000 0.199 120 E C 1.207 177.814 176.600 0.013 0.000 1.008 120 E CA 0.937 57.324 56.400 -0.022 0.000 0.843 120 E CB -0.654 29.116 29.700 0.117 0.000 0.761 120 E HN 0.978 nan 8.360 nan 0.000 0.507 121 W N 0.719 122.014 121.300 -0.009 0.000 2.825 121 W HA 0.215 4.877 4.660 0.003 0.000 0.243 121 W C 1.474 177.971 176.519 -0.036 0.000 1.293 121 W CA -0.057 57.272 57.345 -0.026 0.000 1.403 121 W CB -0.444 28.988 29.460 -0.046 0.000 1.134 121 W HN -0.120 nan 8.180 nan 0.000 0.666 122 L N 1.025 121.995 121.223 -0.421 0.000 2.592 122 L HA 0.130 4.473 4.340 0.004 0.000 0.227 122 L C 0.232 177.024 176.870 -0.129 0.000 1.127 122 L CA -0.130 54.513 54.840 -0.330 0.000 0.884 122 L CB -0.694 40.904 42.059 -0.768 0.000 1.065 122 L HN -0.209 nan 8.230 nan 0.000 0.457 123 D N 0.793 121.177 120.400 -0.026 0.000 2.414 123 D HA 0.254 4.897 4.640 0.004 0.000 0.242 123 D C 1.323 177.608 176.300 -0.025 0.000 1.129 123 D CA 1.189 55.276 54.000 0.144 0.000 0.885 123 D CB 1.147 42.026 40.800 0.132 0.000 1.198 123 D HN 0.208 nan 8.370 nan 0.000 0.437 124 G N 1.692 110.395 108.800 -0.162 0.000 2.212 124 G HA2 -0.380 3.582 3.960 0.004 0.000 0.266 124 G HA3 -0.380 3.582 3.960 0.004 0.000 0.266 124 G C 1.066 175.280 174.900 -1.143 0.000 0.978 124 G CA 0.627 45.280 45.100 -0.746 0.000 0.632 124 G HN 0.526 nan 8.290 nan 0.000 0.537 125 K N -0.697 119.446 120.400 -0.428 0.000 2.399 125 K HA 0.167 4.489 4.320 0.004 0.000 0.196 125 K C 0.199 176.752 176.600 -0.078 0.000 1.117 125 K CA 0.052 56.190 56.287 -0.248 0.000 0.965 125 K CB 0.607 33.085 32.500 -0.037 0.000 0.983 125 K HN 0.517 nan 8.250 nan 0.000 0.531 126 H N 0.605 119.906 119.070 0.384 0.000 2.589 126 H HA 0.221 4.780 4.556 0.005 0.000 0.351 126 H C -0.880 174.799 175.328 0.584 0.000 1.074 126 H CA -0.702 55.655 56.048 0.514 0.000 1.203 126 H CB 2.329 32.439 29.762 0.580 0.000 1.558 126 H HN -0.243 nan 8.280 nan 0.000 0.522 127 V N 4.461 124.659 119.914 0.474 0.000 2.439 127 V HA -0.001 4.121 4.120 0.004 0.000 0.271 127 V C 0.617 176.875 176.094 0.274 0.000 1.040 127 V CA -0.345 62.120 62.300 0.275 0.000 1.002 127 V CB 0.802 32.654 31.823 0.048 0.000 1.000 127 V HN 0.411 nan 8.190 nan 0.000 0.477 128 V N 7.345 127.341 119.914 0.136 0.000 2.488 128 V HA 0.244 4.366 4.120 0.004 0.000 0.277 128 V C 0.518 176.686 176.094 0.124 0.000 1.046 128 V CA 0.201 62.471 62.300 -0.051 0.000 0.986 128 V CB 0.769 32.465 31.823 -0.211 0.000 0.989 128 V HN 0.936 nan 8.190 nan 0.000 0.475 129 F N 2.255 122.152 119.950 -0.088 0.000 2.915 129 F HA 0.800 5.329 4.527 0.004 0.000 0.347 129 F C 0.474 176.063 175.800 -0.351 0.000 1.104 129 F CA -0.143 57.824 58.000 -0.055 0.000 1.126 129 F CB 0.037 38.984 39.000 -0.089 0.000 1.145 129 F HN 0.516 nan 8.300 nan 0.000 0.541 130 G N 0.994 109.120 108.800 -1.123 0.000 2.606 130 G HA2 0.580 4.543 3.960 0.004 0.000 0.300 130 G HA3 0.580 4.543 3.960 0.004 0.000 0.300 130 G C -2.044 172.294 174.900 -0.937 0.000 1.360 130 G CA -0.884 43.358 45.100 -1.430 0.000 0.783 130 G HN 0.376 nan 8.290 nan 0.000 0.484 131 K N -1.353 118.635 120.400 -0.686 0.000 2.536 131 K HA 0.708 5.031 4.320 0.004 0.000 0.269 131 K C -1.128 175.422 176.600 -0.082 0.000 0.965 131 K CA -0.928 55.214 56.287 -0.241 0.000 0.860 131 K CB 2.151 34.644 32.500 -0.013 0.000 1.423 131 K HN 0.364 nan 8.250 nan 0.000 0.438 132 V N 2.965 122.874 119.914 -0.009 0.000 2.529 132 V HA -0.005 4.118 4.120 0.004 0.000 0.292 132 V C 1.146 177.181 176.094 -0.100 0.000 1.028 132 V CA 0.235 62.488 62.300 -0.078 0.000 1.074 132 V CB 0.806 32.582 31.823 -0.078 0.000 0.958 132 V HN 0.867 nan 8.190 nan 0.000 0.481 133 K N 2.739 123.049 120.400 -0.151 0.000 2.313 133 K HA 0.180 4.502 4.320 0.004 0.000 0.197 133 K C 0.420 176.956 176.600 -0.106 0.000 1.061 133 K CA 0.434 56.663 56.287 -0.098 0.000 0.980 133 K CB 0.566 33.015 32.500 -0.085 0.000 0.888 133 K HN 0.638 nan 8.250 nan 0.000 0.502 134 E N -1.270 118.837 120.200 -0.155 0.000 2.372 134 E HA 0.315 4.668 4.350 0.004 0.000 0.279 134 E C -0.785 175.724 176.600 -0.151 0.000 0.946 134 E CA 0.231 56.559 56.400 -0.121 0.000 0.769 134 E CB 1.937 31.575 29.700 -0.102 0.000 1.230 134 E HN 0.284 nan 8.360 nan 0.000 0.442 135 G N 2.471 111.209 108.800 -0.104 0.000 2.132 135 G HA2 -0.314 3.649 3.960 0.004 0.000 0.228 135 G HA3 -0.314 3.649 3.960 0.004 0.000 0.228 135 G C 0.816 175.665 174.900 -0.085 0.000 1.000 135 G CA 0.603 45.646 45.100 -0.094 0.000 0.693 135 G HN 0.442 nan 8.290 nan 0.000 0.515 136 M N 1.888 121.445 119.600 -0.071 0.000 2.267 136 M HA -0.041 4.441 4.480 0.004 0.000 0.263 136 M C 2.399 178.685 176.300 -0.023 0.000 1.063 136 M CA 2.399 57.673 55.300 -0.044 0.000 1.090 136 M CB -0.456 32.126 32.600 -0.030 0.000 1.392 136 M HN 0.567 nan 8.290 nan 0.000 0.422 137 N N 0.235 118.921 118.700 -0.023 0.000 2.244 137 N HA -0.170 4.573 4.740 0.004 0.000 0.183 137 N C 1.443 176.950 175.510 -0.004 0.000 1.016 137 N CA 1.575 54.619 53.050 -0.011 0.000 0.866 137 N CB -0.698 37.782 38.487 -0.011 0.000 0.980 137 N HN 0.367 nan 8.380 nan 0.000 0.430 138 I N 1.170 121.735 120.570 -0.009 0.000 2.439 138 I HA -0.094 4.079 4.170 0.004 0.000 0.251 138 I C 2.348 178.467 176.117 0.004 0.000 1.139 138 I CA 0.450 61.754 61.300 0.006 0.000 1.438 138 I CB -0.957 37.045 38.000 0.003 0.000 1.085 138 I HN -0.041 nan 8.210 nan 0.000 0.427 139 V N 0.959 120.868 119.914 -0.008 0.000 2.427 139 V HA -0.221 3.902 4.120 0.004 0.000 0.248 139 V C 2.420 178.516 176.094 0.003 0.000 1.051 139 V CA 1.509 63.805 62.300 -0.008 0.000 1.048 139 V CB -0.643 31.188 31.823 0.014 0.000 0.666 139 V HN 0.399 nan 8.190 nan 0.000 0.456 140 E N 0.411 120.615 120.200 0.006 0.000 2.077 140 E HA -0.179 4.174 4.350 0.004 0.000 0.193 140 E C 2.317 178.916 176.600 -0.001 0.000 0.989 140 E CA 1.293 57.696 56.400 0.004 0.000 0.800 140 E CB -0.339 29.361 29.700 0.001 0.000 0.746 140 E HN 0.597 nan 8.360 nan 0.000 0.452 141 A N 0.787 123.617 122.820 0.016 0.000 1.972 141 A HA -0.171 4.151 4.320 0.004 0.000 0.219 141 A C 2.101 179.748 177.584 0.106 0.000 1.169 141 A CA 1.196 53.256 52.037 0.038 0.000 0.635 141 A CB -0.393 18.656 19.000 0.082 0.000 0.810 141 A HN 0.149 nan 8.150 nan 0.000 0.446 142 M N -0.658 119.009 119.600 0.112 0.000 2.175 142 M HA -0.162 4.321 4.480 0.004 0.000 0.264 142 M C 1.904 178.294 176.300 0.151 0.000 1.063 142 M CA 1.578 56.981 55.300 0.172 0.000 1.119 142 M CB -0.456 32.121 32.600 -0.038 0.000 1.377 142 M HN 0.473 nan 8.290 nan 0.000 0.415 143 E N 0.269 120.492 120.200 0.039 0.000 2.209 143 E HA -0.189 4.163 4.350 0.004 0.000 0.196 143 E C 1.873 178.446 176.600 -0.045 0.000 0.993 143 E CA 0.840 57.249 56.400 0.016 0.000 0.819 143 E CB -0.253 29.452 29.700 0.009 0.000 0.745 143 E HN 0.532 nan 8.360 nan 0.000 0.477 144 R N 0.018 120.414 120.500 -0.174 0.000 2.293 144 R HA -0.095 4.248 4.340 0.004 0.000 0.219 144 R C 1.001 177.000 176.300 -0.501 0.000 1.091 144 R CA 0.790 56.671 56.100 -0.366 0.000 1.004 144 R CB -0.115 29.851 30.300 -0.556 0.000 0.865 144 R HN 0.187 nan 8.270 nan 0.000 0.469 145 F N -0.355 119.600 119.950 0.009 0.000 2.664 145 F HA 0.285 4.814 4.527 0.004 0.000 0.303 145 F C 1.486 177.300 175.800 0.023 0.000 1.092 145 F CA -0.445 57.565 58.000 0.016 0.000 1.305 145 F CB 0.385 39.394 39.000 0.015 0.000 1.054 145 F HN -0.083 nan 8.300 nan 0.000 0.565 146 G N -0.172 108.696 108.800 0.114 0.000 2.531 146 G HA2 0.567 4.530 3.960 0.004 0.000 0.313 146 G HA3 0.567 4.530 3.960 0.004 0.000 0.313 146 G C -0.632 174.308 174.900 0.067 0.000 1.238 146 G CA -0.293 44.865 45.100 0.098 0.000 0.994 146 G HN 0.166 nan 8.290 nan 0.000 0.493 147 S N -1.793 113.948 115.700 0.068 0.000 2.638 147 S HA 0.406 4.878 4.470 0.004 0.000 0.274 147 S C 0.993 175.630 174.600 0.062 0.000 1.157 147 S CA -0.680 57.553 58.200 0.056 0.000 0.826 147 S CB 2.054 65.286 63.200 0.053 0.000 1.139 147 S HN 0.709 nan 8.310 nan 0.000 0.474 148 R N 1.163 121.693 120.500 0.051 0.000 2.105 148 R HA -0.171 4.172 4.340 0.004 0.000 0.239 148 R C 1.269 177.603 176.300 0.057 0.000 1.135 148 R CA 2.332 58.463 56.100 0.051 0.000 0.967 148 R CB -0.691 29.626 30.300 0.029 0.000 0.861 148 R HN 0.840 nan 8.270 nan 0.000 0.442 149 N N -0.928 117.803 118.700 0.051 0.000 2.398 149 N HA 0.044 4.787 4.740 0.004 0.000 0.188 149 N C 0.971 176.520 175.510 0.065 0.000 1.122 149 N CA 1.030 54.111 53.050 0.053 0.000 0.866 149 N CB 0.681 39.192 38.487 0.041 0.000 0.970 149 N HN 0.393 nan 8.380 nan 0.000 0.462 150 G N -0.321 108.522 108.800 0.072 0.000 2.284 150 G HA2 -0.277 3.686 3.960 0.004 0.000 0.230 150 G HA3 -0.277 3.686 3.960 0.004 0.000 0.230 150 G C -0.110 174.831 174.900 0.069 0.000 1.021 150 G CA -0.022 45.119 45.100 0.068 0.000 0.619 150 G HN 0.391 nan 8.290 nan 0.000 0.510 151 K N 2.543 122.985 120.400 0.071 0.000 2.451 151 K HA 0.360 4.682 4.320 0.004 0.000 0.280 151 K C 0.802 177.455 176.600 0.088 0.000 1.020 151 K CA 0.919 57.251 56.287 0.077 0.000 1.008 151 K CB 0.592 33.132 32.500 0.067 0.000 0.917 151 K HN 0.542 nan 8.250 nan 0.000 0.478 152 T N -1.304 113.310 114.554 0.100 0.000 2.909 152 T HA 0.118 4.470 4.350 0.004 0.000 0.286 152 T C 1.200 175.974 174.700 0.123 0.000 1.002 152 T CA -0.833 61.343 62.100 0.127 0.000 1.074 152 T CB 1.407 70.355 68.868 0.133 0.000 0.984 152 T HN 0.474 nan 8.240 nan 0.000 0.495 153 S N 0.525 116.326 115.700 0.168 0.000 2.527 153 S HA 0.222 4.695 4.470 0.004 0.000 0.222 153 S C 0.313 174.986 174.600 0.122 0.000 0.985 153 S CA -0.166 58.123 58.200 0.148 0.000 0.921 153 S CB -0.329 62.978 63.200 0.178 0.000 0.772 153 S HN 0.663 nan 8.310 nan 0.000 0.529 154 K N 0.810 121.260 120.400 0.083 0.000 2.477 154 K HA 0.425 4.747 4.320 0.004 0.000 0.255 154 K C -1.124 175.433 176.600 -0.072 0.000 0.952 154 K CA -0.610 55.640 56.287 -0.062 0.000 0.826 154 K CB 1.345 33.652 32.500 -0.322 0.000 1.331 154 K HN -0.193 nan 8.250 nan 0.000 0.437 155 K N 3.000 123.358 120.400 -0.071 0.000 2.349 155 K HA 0.230 4.552 4.320 0.004 0.000 0.289 155 K C -0.549 176.020 176.600 -0.051 0.000 1.064 155 K CA -0.175 56.095 56.287 -0.029 0.000 0.947 155 K CB 0.263 32.750 32.500 -0.021 0.000 1.007 155 K HN 0.483 nan 8.250 nan 0.000 0.478 156 I N 3.680 124.262 120.570 0.019 0.000 2.312 156 I HA 0.181 4.353 4.170 0.004 0.000 0.290 156 I C 0.496 176.724 176.117 0.184 0.000 1.008 156 I CA -0.331 60.997 61.300 0.048 0.000 1.226 156 I CB 1.225 39.262 38.000 0.062 0.000 1.371 156 I HN 0.332 nan 8.210 nan 0.000 0.468 157 T N 6.837 121.475 114.554 0.140 0.000 2.887 157 T HA 0.584 4.936 4.350 0.004 0.000 0.288 157 T C 0.258 175.057 174.700 0.165 0.000 1.021 157 T CA -0.448 61.737 62.100 0.142 0.000 1.000 157 T CB 1.953 70.856 68.868 0.058 0.000 1.034 157 T HN 0.261 nan 8.240 nan 0.000 0.467 158 I N 3.061 123.699 120.570 0.112 0.000 2.294 158 I HA 0.237 4.410 4.170 0.004 0.000 0.295 158 I C 1.385 177.518 176.117 0.026 0.000 1.098 158 I CA -0.371 60.949 61.300 0.033 0.000 1.277 158 I CB 0.838 38.707 38.000 -0.218 0.000 1.434 158 I HN 0.780 nan 8.210 nan 0.000 0.498 159 A N 4.385 127.247 122.820 0.069 0.000 2.016 159 A HA -0.028 4.295 4.320 0.004 0.000 0.217 159 A C 0.660 178.280 177.584 0.060 0.000 1.162 159 A CA 1.175 53.247 52.037 0.059 0.000 0.662 159 A CB -0.033 19.009 19.000 0.070 0.000 0.812 159 A HN 0.679 nan 8.150 nan 0.000 0.450 160 D N -2.993 117.459 120.400 0.088 0.000 2.622 160 D HA 0.526 5.169 4.640 0.004 0.000 0.255 160 D C -1.256 175.060 176.300 0.026 0.000 1.246 160 D CA 0.174 54.226 54.000 0.087 0.000 0.795 160 D CB 1.792 42.709 40.800 0.195 0.000 1.369 160 D HN 0.478 nan 8.370 nan 0.000 0.425 161 C N 0.034 119.225 119.300 -0.181 0.000 3.312 161 C HA 1.109 5.571 4.460 0.004 0.000 0.332 161 C C 0.094 174.653 174.990 -0.718 0.000 1.340 161 C CA -0.091 58.593 59.018 -0.556 0.000 1.265 161 C CB 1.142 28.793 27.740 -0.148 0.000 1.563 161 C HN 0.887 nan 8.230 nan 0.000 0.471 162 G N 0.061 108.277 108.800 -0.973 0.000 2.321 162 G HA2 0.508 4.471 3.960 0.004 0.000 0.296 162 G HA3 0.508 4.471 3.960 0.004 0.000 0.296 162 G C -2.386 172.400 174.900 -0.191 0.000 1.287 162 G CA -0.330 44.529 45.100 -0.401 0.000 0.846 162 G HN 1.133 nan 8.290 nan 0.000 0.508 163 Q N -0.409 119.434 119.800 0.071 0.000 2.293 163 Q HA 0.635 4.977 4.340 0.004 0.000 0.261 163 Q C 0.231 176.380 176.000 0.247 0.000 0.960 163 Q CA -0.744 55.145 55.803 0.144 0.000 0.882 163 Q CB 1.601 30.381 28.738 0.070 0.000 1.275 163 Q HN 0.443 nan 8.270 nan 0.000 0.445 164 L N 1.774 123.150 121.223 0.256 0.000 2.298 164 L HA 0.280 4.622 4.340 0.004 0.000 0.209 164 L C 0.990 177.916 176.870 0.094 0.000 1.084 164 L CA 0.501 55.443 54.840 0.170 0.000 0.816 164 L CB 0.226 42.365 42.059 0.134 0.000 0.967 164 L HN 0.709 nan 8.230 nan 0.000 0.460 165 E N 0.000 120.251 120.200 0.085 0.000 2.725 165 E HA 0.000 4.353 4.350 0.004 0.000 0.291 165 E CA 0.000 56.434 56.400 0.056 0.000 0.976 165 E CB 0.000 29.726 29.700 0.043 0.000 0.812 165 E HN 0.000 nan 8.360 nan 0.000 0.440