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 2azn_1_D DATA FIRST_RESID 6 DATA SEQUENCE EKKPYIISNV GXTLDGKLAT INNDSRISCE EDLIRVHKIR ANVDGIXVGI DATA SEQUENCE GTVLKDDPRL TVHKIKSDRN PVRIVVDSKL RVPLNARVLN KDAKTIIATT DATA SEQUENCE EDTNEEKEKK IKILEDXGVE VVKCGRGKVD LKKLXDILYD KGIKSILLEG DATA SEQUENCE GGTLNWGXFK EGLVDEVSVY IAPKIFGGKE APTYVDGEGF KTVDECVKLE DATA SEQUENCE LKNFYRLGEG IVLEFKVKK 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.458 176.600 -0.237 0.000 1.382 6 E CA 0.000 56.322 56.400 -0.129 0.000 0.976 6 E CB 0.000 29.636 29.700 -0.108 0.000 0.812 7 K N 1.748 121.954 120.400 -0.323 0.000 2.339 7 K HA 0.448 4.768 4.320 0.000 0.000 0.264 7 K C -0.846 175.485 176.600 -0.448 0.000 0.986 7 K CA -0.452 55.418 56.287 -0.694 0.000 0.866 7 K CB 2.009 34.051 32.500 -0.763 0.000 1.103 7 K HN -0.037 nan 8.250 nan 0.000 0.441 8 K N 3.592 123.779 120.400 -0.355 0.000 2.557 8 K HA 0.390 4.710 4.320 0.000 0.000 0.261 8 K C -3.050 173.658 176.600 0.181 0.000 0.932 8 K CA -1.616 54.658 56.287 -0.021 0.000 0.829 8 K CB 1.879 34.353 32.500 -0.043 0.000 1.358 8 K HN 0.178 nan 8.250 nan 0.000 0.430 9 P HA 0.094 nan 4.420 nan 0.000 0.274 9 P C -1.420 175.980 177.300 0.166 0.000 1.246 9 P CA -0.311 62.923 63.100 0.224 0.000 0.795 9 P CB 0.219 32.003 31.700 0.140 0.000 1.006 10 Y N 1.352 121.691 120.300 0.066 0.000 2.335 10 Y HA 0.391 4.941 4.550 -0.000 0.000 0.331 10 Y C -0.238 175.676 175.900 0.023 0.000 1.094 10 Y CA 0.082 58.206 58.100 0.041 0.000 1.253 10 Y CB 0.173 38.658 38.460 0.042 0.000 1.203 10 Y HN 0.150 nan 8.280 nan 0.000 0.508 11 I N 8.161 128.498 120.570 -0.388 0.000 2.389 11 I HA 0.320 4.490 4.170 0.000 0.000 0.288 11 I C -0.847 175.099 176.117 -0.286 0.000 0.999 11 I CA -0.573 60.578 61.300 -0.249 0.000 1.129 11 I CB 1.417 39.294 38.000 -0.204 0.000 1.288 11 I HN 0.490 nan 8.210 nan 0.000 0.444 12 I N 4.947 125.463 120.570 -0.090 0.000 2.339 12 I HA 0.242 4.412 4.170 0.000 0.000 0.290 12 I C 0.210 176.331 176.117 0.007 0.000 0.994 12 I CA -0.344 60.952 61.300 -0.007 0.000 1.191 12 I CB 1.824 39.885 38.000 0.100 0.000 1.343 12 I HN 0.480 nan 8.210 nan 0.000 0.458 13 S N 7.247 122.970 115.700 0.038 0.000 2.422 13 S HA 0.335 4.805 4.470 0.000 0.000 0.308 13 S C -0.623 174.065 174.600 0.147 0.000 1.097 13 S CA -0.599 57.656 58.200 0.092 0.000 1.099 13 S CB 0.476 63.758 63.200 0.136 0.000 0.976 13 S HN 0.722 nan 8.310 nan 0.000 0.471 14 N N 3.569 122.333 118.700 0.107 0.000 2.272 14 N HA 0.695 5.435 4.740 0.000 0.000 0.305 14 N C -1.787 173.742 175.510 0.032 0.000 1.103 14 N CA -0.464 52.627 53.050 0.067 0.000 0.791 14 N CB 2.108 40.631 38.487 0.060 0.000 1.356 14 N HN 0.512 nan 8.380 nan 0.000 0.486 15 V N 0.688 120.576 119.914 -0.043 0.000 3.225 15 V HA 0.761 4.881 4.120 0.000 0.000 0.293 15 V C -0.524 175.551 176.094 -0.031 0.000 1.405 15 V CA -0.354 61.906 62.300 -0.067 0.000 1.038 15 V CB 1.751 33.432 31.823 -0.236 0.000 1.123 15 V HN 0.834 nan 8.190 nan 0.000 0.447 19 L N 1.253 122.353 121.223 -0.205 0.000 2.127 19 L HA 0.074 4.414 4.340 0.000 0.000 0.211 19 L C 1.651 178.459 176.870 -0.104 0.000 1.089 19 L CA 2.600 57.356 54.840 -0.140 0.000 0.757 19 L CB -0.788 41.204 42.059 -0.112 0.000 0.899 19 L HN 0.870 nan 8.230 nan 0.000 0.434 20 D N -1.625 118.712 120.400 -0.106 0.000 2.370 20 D HA 0.120 4.760 4.640 0.000 0.000 0.230 20 D C 1.411 177.684 176.300 -0.043 0.000 1.143 20 D CA 0.521 54.485 54.000 -0.059 0.000 0.834 20 D CB -0.573 40.208 40.800 -0.031 0.000 0.944 20 D HN 0.365 nan 8.370 nan 0.000 0.504 21 G N 0.755 109.520 108.800 -0.057 0.000 2.168 21 G HA2 -0.294 3.666 3.960 0.000 0.000 0.257 21 G HA3 -0.294 3.666 3.960 0.000 0.000 0.257 21 G C 0.136 175.043 174.900 0.012 0.000 0.997 21 G CA 0.093 45.187 45.100 -0.011 0.000 0.708 21 G HN 0.320 nan 8.290 nan 0.000 0.520 22 K N -0.121 120.257 120.400 -0.037 0.000 2.144 22 K HA 0.557 4.877 4.320 0.000 0.000 0.270 22 K C 1.433 178.050 176.600 0.029 0.000 1.005 22 K CA -0.839 55.466 56.287 0.031 0.000 0.932 22 K CB 1.190 33.754 32.500 0.106 0.000 1.021 22 K HN 0.149 nan 8.250 nan 0.000 0.462 23 L N 0.423 121.717 121.223 0.119 0.000 2.554 23 L HA 0.243 4.583 4.340 0.000 0.000 0.225 23 L C 0.540 177.534 176.870 0.207 0.000 1.104 23 L CA 0.027 54.947 54.840 0.132 0.000 0.866 23 L CB 0.188 42.330 42.059 0.138 0.000 1.047 23 L HN 0.690 nan 8.230 nan 0.000 0.468 24 A N -0.630 122.373 122.820 0.305 0.000 2.522 24 A HA 0.485 4.805 4.320 0.000 0.000 0.291 24 A C -0.175 177.608 177.584 0.332 0.000 1.039 24 A CA -0.250 51.998 52.037 0.353 0.000 0.643 24 A CB 0.449 19.550 19.000 0.168 0.000 1.310 24 A HN 0.036 nan 8.150 nan 0.000 0.436 25 T N -1.004 113.543 114.554 -0.012 0.000 2.732 25 T HA 0.474 4.824 4.350 0.000 0.000 0.287 25 T C 1.492 176.167 174.700 -0.041 0.000 0.993 25 T CA 0.183 62.170 62.100 -0.188 0.000 0.966 25 T CB -0.054 68.522 68.868 -0.486 0.000 1.047 25 T HN 1.418 nan 8.240 nan 0.000 0.527 26 I N -1.479 119.065 120.570 -0.044 0.000 2.916 26 I HA 0.067 4.237 4.170 0.000 0.000 0.267 26 I C 1.326 177.426 176.117 -0.027 0.000 1.263 26 I CA 0.987 62.278 61.300 -0.015 0.000 1.471 26 I CB -0.807 37.184 38.000 -0.014 0.000 1.089 26 I HN 0.552 nan 8.210 nan 0.000 0.468 27 N N 1.729 120.396 118.700 -0.055 0.000 2.328 27 N HA 0.043 4.783 4.740 0.000 0.000 0.247 27 N C -0.014 175.474 175.510 -0.038 0.000 1.165 27 N CA -0.133 52.890 53.050 -0.046 0.000 0.873 27 N CB 0.121 38.573 38.487 -0.059 0.000 1.125 27 N HN 0.279 nan 8.380 nan 0.000 0.513 28 N N 1.599 120.286 118.700 -0.023 0.000 2.714 28 N HA -0.211 4.529 4.740 0.000 0.000 0.250 28 N C -1.199 174.309 175.510 -0.003 0.000 1.117 28 N CA 0.599 53.651 53.050 0.002 0.000 0.719 28 N CB -0.954 37.540 38.487 0.012 0.000 1.081 28 N HN 0.341 nan 8.380 nan 0.000 0.557 29 D N -0.174 120.195 120.400 -0.052 0.000 2.316 29 D HA 0.311 4.951 4.640 0.000 0.000 0.245 29 D C 0.242 176.552 176.300 0.015 0.000 1.171 29 D CA 0.180 54.149 54.000 -0.052 0.000 0.856 29 D CB 0.415 41.133 40.800 -0.137 0.000 1.090 29 D HN 0.311 nan 8.370 nan 0.000 0.476 30 S N 3.120 118.872 115.700 0.088 0.000 2.624 30 S HA 0.243 4.713 4.470 0.000 0.000 0.246 30 S C 0.479 175.184 174.600 0.175 0.000 1.072 30 S CA -0.792 57.513 58.200 0.176 0.000 1.045 30 S CB -0.068 63.218 63.200 0.144 0.000 0.851 30 S HN 0.352 nan 8.310 nan 0.000 0.480 31 R N 1.163 121.761 120.500 0.164 0.000 3.268 31 R HA 0.402 4.742 4.340 0.000 0.000 0.217 31 R C 0.277 176.695 176.300 0.197 0.000 1.568 31 R CA -0.031 56.154 56.100 0.142 0.000 1.322 31 R CB -0.334 30.026 30.300 0.101 0.000 1.280 31 R HN 0.527 nan 8.270 nan 0.000 0.667 32 I N -0.753 119.927 120.570 0.184 0.000 2.900 32 I HA -0.027 4.143 4.170 0.000 0.000 0.251 32 I C 0.554 176.776 176.117 0.175 0.000 1.102 32 I CA 0.339 61.745 61.300 0.176 0.000 1.457 32 I CB 0.100 38.182 38.000 0.137 0.000 1.285 32 I HN 0.175 nan 8.210 nan 0.000 0.459 33 S N 1.716 117.482 115.700 0.109 0.000 2.564 33 S HA 0.127 4.597 4.470 0.000 0.000 0.278 33 S C 0.183 174.739 174.600 -0.074 0.000 1.333 33 S CA -0.825 57.340 58.200 -0.059 0.000 1.048 33 S CB 0.665 63.773 63.200 -0.154 0.000 0.900 33 S HN 0.451 nan 8.310 nan 0.000 0.505 34 C N 2.241 121.440 119.300 -0.168 0.000 2.590 34 C HA 0.508 4.968 4.460 0.000 0.000 0.354 34 C C 2.059 176.984 174.990 -0.108 0.000 1.622 34 C CA -0.578 58.394 59.018 -0.078 0.000 2.050 34 C CB -0.305 27.416 27.740 -0.031 0.000 1.960 34 C HN 0.915 nan 8.230 nan 0.000 0.550 35 E N 0.467 120.629 120.200 -0.062 0.000 2.072 35 E HA -0.099 4.251 4.350 0.000 0.000 0.191 35 E C 1.890 178.444 176.600 -0.076 0.000 0.985 35 E CA 1.784 58.148 56.400 -0.060 0.000 0.801 35 E CB -0.344 29.335 29.700 -0.033 0.000 0.750 35 E HN 0.750 nan 8.360 nan 0.000 0.452 36 E N 0.373 120.533 120.200 -0.067 0.000 2.085 36 E HA -0.195 4.155 4.350 0.000 0.000 0.194 36 E C 1.705 178.252 176.600 -0.088 0.000 0.994 36 E CA 1.549 57.919 56.400 -0.051 0.000 0.801 36 E CB -0.267 29.428 29.700 -0.008 0.000 0.743 36 E HN 0.339 nan 8.360 nan 0.000 0.453 37 D N -0.237 120.033 120.400 -0.216 0.000 2.144 37 D HA -0.090 4.550 4.640 0.000 0.000 0.200 37 D C 1.697 177.909 176.300 -0.146 0.000 0.978 37 D CA 0.734 54.557 54.000 -0.296 0.000 0.833 37 D CB 0.008 40.317 40.800 -0.817 0.000 0.961 37 D HN 0.108 nan 8.370 nan 0.000 0.470 38 L N -0.203 120.950 121.223 -0.118 0.000 2.083 38 L HA -0.143 4.197 4.340 0.000 0.000 0.209 38 L C 2.204 179.076 176.870 0.003 0.000 1.083 38 L CA 0.404 55.226 54.840 -0.030 0.000 0.752 38 L CB -0.302 41.719 42.059 -0.062 0.000 0.899 38 L HN 0.130 nan 8.230 nan 0.000 0.433 39 I N -0.301 120.241 120.570 -0.046 0.000 2.202 39 I HA -0.261 3.909 4.170 0.000 0.000 0.242 39 I C 2.759 178.896 176.117 0.032 0.000 1.091 39 I CA 1.320 62.603 61.300 -0.027 0.000 1.368 39 I CB -0.516 37.464 38.000 -0.033 0.000 1.058 39 I HN 0.151 nan 8.210 nan 0.000 0.410 40 R N 0.395 120.910 120.500 0.025 0.000 2.083 40 R HA -0.169 4.171 4.340 0.000 0.000 0.237 40 R C 2.238 178.573 176.300 0.057 0.000 1.137 40 R CA 1.867 57.997 56.100 0.049 0.000 0.951 40 R CB -0.328 30.012 30.300 0.068 0.000 0.851 40 R HN 0.210 nan 8.270 nan 0.000 0.434 41 V N 0.568 120.516 119.914 0.056 0.000 2.343 41 V HA -0.248 3.872 4.120 0.000 0.000 0.247 41 V C 2.226 178.324 176.094 0.007 0.000 1.051 41 V CA 1.920 64.243 62.300 0.039 0.000 1.036 41 V CB -0.731 31.114 31.823 0.037 0.000 0.654 41 V HN 0.486 nan 8.190 nan 0.000 0.451 42 H N 0.096 119.125 119.070 -0.068 0.000 2.457 42 H HA -0.084 4.472 4.556 0.000 0.000 0.294 42 H C 2.337 177.636 175.328 -0.049 0.000 1.064 42 H CA 1.282 57.278 56.048 -0.088 0.000 1.330 42 H CB 0.191 29.870 29.762 -0.139 0.000 1.395 42 H HN 0.460 nan 8.280 nan 0.000 0.541 43 K N 0.498 120.941 120.400 0.072 0.000 2.097 43 K HA -0.066 4.254 4.320 0.000 0.000 0.205 43 K C 2.189 178.801 176.600 0.019 0.000 1.050 43 K CA 0.836 57.146 56.287 0.038 0.000 0.938 43 K CB 0.127 32.647 32.500 0.033 0.000 0.718 43 K HN 0.225 nan 8.250 nan 0.000 0.442 44 I N 0.846 121.426 120.570 0.017 0.000 2.252 44 I HA -0.247 3.923 4.170 0.000 0.000 0.245 44 I C 2.350 178.461 176.117 -0.010 0.000 1.102 44 I CA 1.132 62.442 61.300 0.015 0.000 1.385 44 I CB -0.234 37.783 38.000 0.028 0.000 1.064 44 I HN 0.118 nan 8.210 nan 0.000 0.414 45 R N 0.923 121.391 120.500 -0.054 0.000 2.105 45 R HA -0.126 4.214 4.340 0.000 0.000 0.239 45 R C 2.324 178.595 176.300 -0.048 0.000 1.135 45 R CA 1.485 57.535 56.100 -0.084 0.000 0.967 45 R CB -0.456 29.722 30.300 -0.205 0.000 0.861 45 R HN 0.353 nan 8.270 nan 0.000 0.442 46 A N 0.901 123.704 122.820 -0.029 0.000 2.168 46 A HA -0.058 4.262 4.320 0.000 0.000 0.215 46 A C 1.316 178.897 177.584 -0.004 0.000 1.152 46 A CA 0.940 52.972 52.037 -0.009 0.000 0.716 46 A CB -0.065 18.939 19.000 0.006 0.000 0.794 46 A HN 0.245 nan 8.150 nan 0.000 0.465 47 N N -0.242 118.457 118.700 -0.002 0.000 2.187 47 N HA 0.143 4.883 4.740 0.000 0.000 0.212 47 N C -0.022 175.492 175.510 0.006 0.000 1.152 47 N CA 0.676 53.727 53.050 0.002 0.000 0.872 47 N CB 1.156 39.646 38.487 0.006 0.000 1.025 47 N HN 0.424 nan 8.380 nan 0.000 0.514 48 V N -2.389 117.528 119.914 0.006 0.000 3.019 48 V HA 0.489 4.609 4.120 0.000 0.000 0.317 48 V C 0.622 176.719 176.094 0.004 0.000 1.094 48 V CA -0.670 61.639 62.300 0.016 0.000 1.000 48 V CB 1.988 33.826 31.823 0.027 0.000 1.060 48 V HN -0.250 nan 8.190 nan 0.000 0.443 49 D N 1.506 121.910 120.400 0.006 0.000 2.249 49 D HA 0.280 4.920 4.640 0.000 0.000 0.205 49 D C 0.759 177.056 176.300 -0.006 0.000 0.962 49 D CA 1.826 55.823 54.000 -0.006 0.000 0.860 49 D CB 0.461 41.252 40.800 -0.015 0.000 0.955 49 D HN 0.986 nan 8.370 nan 0.000 0.505 50 G N -0.623 108.177 108.800 0.001 0.000 2.704 50 G HA2 0.628 4.588 3.960 0.000 0.000 0.293 50 G HA3 0.628 4.588 3.960 0.000 0.000 0.293 50 G C -0.951 173.947 174.900 -0.003 0.000 1.421 50 G CA -0.611 44.487 45.100 -0.002 0.000 0.870 50 G HN -0.032 nan 8.290 nan 0.000 0.492 54 G N 2.133 110.950 108.800 0.028 0.000 2.476 54 G HA2 0.503 4.463 3.960 0.000 0.000 0.286 54 G HA3 0.503 4.463 3.960 0.000 0.000 0.286 54 G C 0.576 175.493 174.900 0.028 0.000 1.177 54 G CA 0.096 45.213 45.100 0.027 0.000 0.870 54 G HN 1.091 nan 8.290 nan 0.000 0.528 55 I N 1.788 122.373 120.570 0.024 0.000 2.264 55 I HA -0.098 4.072 4.170 0.000 0.000 0.248 55 I C 2.567 178.700 176.117 0.026 0.000 1.111 55 I CA 2.279 63.592 61.300 0.022 0.000 1.382 55 I CB -0.552 37.459 38.000 0.019 0.000 1.060 55 I HN 0.516 nan 8.210 nan 0.000 0.418 56 G N -0.977 107.841 108.800 0.030 0.000 2.469 56 G HA2 -0.299 3.661 3.960 0.000 0.000 0.219 56 G HA3 -0.299 3.661 3.960 0.000 0.000 0.219 56 G C 1.610 176.531 174.900 0.036 0.000 1.150 56 G CA 1.467 46.587 45.100 0.032 0.000 0.763 56 G HN 0.424 nan 8.290 nan 0.000 0.561 57 T N 0.419 114.998 114.554 0.041 0.000 2.821 57 T HA -0.047 4.303 4.350 0.000 0.000 0.267 57 T C 2.564 177.287 174.700 0.039 0.000 1.046 57 T CA 1.019 63.146 62.100 0.045 0.000 1.139 57 T CB -0.134 68.765 68.868 0.052 0.000 0.871 57 T HN 0.071 nan 8.240 nan 0.000 0.454 58 V N 1.524 121.457 119.914 0.033 0.000 2.343 58 V HA -0.102 4.018 4.120 0.000 0.000 0.247 58 V C 2.447 178.556 176.094 0.025 0.000 1.051 58 V CA 1.436 63.753 62.300 0.028 0.000 1.036 58 V CB -0.598 31.239 31.823 0.024 0.000 0.654 58 V HN 0.439 nan 8.190 nan 0.000 0.451 59 L N -0.616 120.622 121.223 0.024 0.000 2.083 59 L HA -0.184 4.156 4.340 0.000 0.000 0.209 59 L C 2.532 179.415 176.870 0.022 0.000 1.083 59 L CA 1.706 56.558 54.840 0.020 0.000 0.752 59 L CB -0.476 41.594 42.059 0.019 0.000 0.899 59 L HN 0.293 nan 8.230 nan 0.000 0.433 60 K N -0.804 119.612 120.400 0.026 0.000 2.186 60 K HA -0.047 4.273 4.320 0.000 0.000 0.202 60 K C 0.890 177.508 176.600 0.030 0.000 1.052 60 K CA 0.875 57.178 56.287 0.028 0.000 0.965 60 K CB 0.195 32.715 32.500 0.033 0.000 0.746 60 K HN 0.220 nan 8.250 nan 0.000 0.457 61 D N -0.140 120.281 120.400 0.035 0.000 2.479 61 D HA -0.051 4.589 4.640 0.000 0.000 0.216 61 D C -0.485 175.835 176.300 0.034 0.000 1.110 61 D CA 0.191 54.214 54.000 0.038 0.000 0.841 61 D CB 0.226 41.055 40.800 0.049 0.000 1.040 61 D HN -0.001 nan 8.370 nan 0.000 0.505 62 D N 1.276 121.694 120.400 0.030 0.000 2.735 62 D HA -0.123 4.517 4.640 0.000 0.000 0.235 62 D C -2.343 173.976 176.300 0.031 0.000 1.175 62 D CA 0.191 54.207 54.000 0.026 0.000 0.683 62 D CB -0.158 40.653 40.800 0.019 0.000 1.008 62 D HN 0.170 nan 8.370 nan 0.000 0.416 63 P HA 0.158 nan 4.420 nan 0.000 0.276 63 P C 0.499 177.829 177.300 0.051 0.000 1.252 63 P CA -0.392 62.741 63.100 0.054 0.000 0.802 63 P CB 0.913 32.649 31.700 0.061 0.000 1.035 64 R N 0.162 120.706 120.500 0.073 0.000 2.156 64 R HA 0.247 4.587 4.340 0.000 0.000 0.207 64 R C 0.595 176.941 176.300 0.076 0.000 1.040 64 R CA -0.036 56.105 56.100 0.069 0.000 1.013 64 R CB -0.383 29.960 30.300 0.071 0.000 0.931 64 R HN 0.420 nan 8.270 nan 0.000 0.465 65 L N 2.468 123.744 121.223 0.088 0.000 3.597 65 L HA -0.219 4.121 4.340 0.000 0.000 0.440 65 L C -0.306 176.578 176.870 0.023 0.000 1.277 65 L CA 0.614 55.475 54.840 0.035 0.000 0.852 65 L CB -2.123 39.947 42.059 0.018 0.000 1.708 65 L HN 0.410 nan 8.230 nan 0.000 0.885 66 T N -4.369 110.231 114.554 0.077 0.000 2.864 66 T HA 0.725 5.075 4.350 0.000 0.000 0.289 66 T C -0.048 174.661 174.700 0.015 0.000 1.082 66 T CA -0.850 61.297 62.100 0.078 0.000 1.009 66 T CB 2.497 71.463 68.868 0.163 0.000 1.234 66 T HN -0.088 nan 8.240 nan 0.000 0.526 67 V N 3.236 123.177 119.914 0.045 0.000 2.368 67 V HA 0.368 4.488 4.120 0.000 0.000 0.266 67 V C 0.749 176.976 176.094 0.221 0.000 1.045 67 V CA -0.304 62.043 62.300 0.079 0.000 0.899 67 V CB -0.343 31.511 31.823 0.052 0.000 1.006 67 V HN 1.153 nan 8.190 nan 0.000 0.470 68 H N 3.023 122.319 119.070 0.375 0.000 3.233 68 H HA 0.337 4.894 4.556 0.000 0.000 0.252 68 H C 0.111 175.381 175.328 -0.096 0.000 1.175 68 H CA -0.552 55.562 56.048 0.110 0.000 1.018 68 H CB 0.446 30.267 29.762 0.099 0.000 2.006 68 H HN 0.469 nan 8.280 nan 0.000 0.714 69 K N 1.329 121.515 120.400 -0.356 0.000 2.402 69 K HA 0.295 4.615 4.320 0.000 0.000 0.204 69 K C 0.814 177.320 176.600 -0.156 0.000 1.056 69 K CA 0.221 56.265 56.287 -0.405 0.000 1.069 69 K CB 1.606 33.578 32.500 -0.880 0.000 0.888 69 K HN 0.521 nan 8.250 nan 0.000 0.546 70 I N -2.873 117.663 120.570 -0.056 0.000 3.352 70 I HA 0.479 4.649 4.170 0.000 0.000 0.316 70 I C -1.331 174.798 176.117 0.020 0.000 1.214 70 I CA -1.282 60.013 61.300 -0.008 0.000 0.934 70 I CB 1.579 39.586 38.000 0.011 0.000 1.310 70 I HN -0.416 nan 8.210 nan 0.000 0.475 71 K N 2.082 122.493 120.400 0.018 0.000 2.156 71 K HA 0.647 4.967 4.320 0.000 0.000 0.271 71 K C -0.609 176.007 176.600 0.026 0.000 0.995 71 K CA -0.391 55.910 56.287 0.024 0.000 0.890 71 K CB 1.478 33.987 32.500 0.015 0.000 1.073 71 K HN 0.904 nan 8.250 nan 0.000 0.454 72 S N -0.753 114.966 115.700 0.030 0.000 2.618 72 S HA 0.348 4.818 4.470 0.000 0.000 0.277 72 S C 0.019 174.632 174.600 0.021 0.000 1.138 72 S CA -0.691 57.524 58.200 0.025 0.000 0.844 72 S CB 1.589 64.807 63.200 0.030 0.000 1.127 72 S HN 0.528 nan 8.310 nan 0.000 0.474 73 D N 0.036 120.445 120.400 0.015 0.000 2.355 73 D HA 0.123 4.763 4.640 0.000 0.000 0.206 73 D C 0.632 176.939 176.300 0.012 0.000 1.010 73 D CA 0.305 54.313 54.000 0.012 0.000 0.875 73 D CB -0.008 40.797 40.800 0.007 0.000 0.966 73 D HN 0.800 nan 8.370 nan 0.000 0.512 74 R N -1.288 119.220 120.500 0.012 0.000 2.764 74 R HA 0.531 4.871 4.340 0.000 0.000 0.270 74 R C -1.349 174.958 176.300 0.012 0.000 1.014 74 R CA -0.887 55.219 56.100 0.010 0.000 0.904 74 R CB 0.917 31.219 30.300 0.004 0.000 1.236 74 R HN -0.255 nan 8.270 nan 0.000 0.466 75 N N 1.250 119.957 118.700 0.012 0.000 2.370 75 N HA 0.496 5.236 4.740 0.000 0.000 0.303 75 N C -2.452 173.059 175.510 0.001 0.000 1.103 75 N CA -1.539 51.517 53.050 0.010 0.000 0.848 75 N CB 1.989 40.489 38.487 0.020 0.000 1.235 75 N HN 0.544 nan 8.380 nan 0.000 0.496 76 P HA 0.191 nan 4.420 nan 0.000 0.279 76 P C -0.306 176.991 177.300 -0.005 0.000 1.252 76 P CA -0.374 62.722 63.100 -0.008 0.000 0.811 76 P CB 0.933 32.625 31.700 -0.013 0.000 1.035 77 V N 2.480 122.391 119.914 -0.005 0.000 2.673 77 V HA 0.041 4.161 4.120 0.000 0.000 0.303 77 V C 1.234 177.327 176.094 -0.002 0.000 1.046 77 V CA 0.228 62.527 62.300 -0.003 0.000 1.126 77 V CB -0.590 31.230 31.823 -0.005 0.000 0.934 77 V HN 0.468 nan 8.190 nan 0.000 0.487 78 R N 4.697 125.198 120.500 0.002 0.000 2.294 78 R HA 0.665 5.005 4.340 0.000 0.000 0.319 78 R C -0.941 175.361 176.300 0.004 0.000 0.984 78 R CA -0.425 55.677 56.100 0.003 0.000 0.861 78 R CB 1.201 31.506 30.300 0.008 0.000 1.104 78 R HN 0.602 nan 8.270 nan 0.000 0.451 79 I N 2.771 123.343 120.570 0.003 0.000 2.436 79 I HA 0.334 4.504 4.170 0.000 0.000 0.289 79 I C -0.616 175.504 176.117 0.005 0.000 1.010 79 I CA -1.060 60.242 61.300 0.003 0.000 1.098 79 I CB 2.121 40.122 38.000 0.000 0.000 1.266 79 I HN 0.195 nan 8.210 nan 0.000 0.434 80 V N 6.741 126.659 119.914 0.006 0.000 2.409 80 V HA 0.319 4.439 4.120 0.000 0.000 0.291 80 V C -0.012 176.086 176.094 0.007 0.000 1.020 80 V CA -0.791 61.514 62.300 0.009 0.000 0.848 80 V CB 1.969 33.799 31.823 0.011 0.000 0.990 80 V HN 0.409 nan 8.190 nan 0.000 0.430 81 V N 3.995 123.913 119.914 0.007 0.000 2.389 81 V HA 0.359 4.479 4.120 0.000 0.000 0.264 81 V C -0.205 175.895 176.094 0.010 0.000 1.049 81 V CA 0.050 62.353 62.300 0.005 0.000 0.932 81 V CB 1.146 32.970 31.823 0.002 0.000 1.011 81 V HN 0.942 nan 8.190 nan 0.000 0.475 82 D N 3.225 123.630 120.400 0.009 0.000 2.346 82 D HA 0.278 4.918 4.640 0.000 0.000 0.255 82 D C 0.996 177.302 176.300 0.010 0.000 1.276 82 D CA -0.216 53.790 54.000 0.011 0.000 0.941 82 D CB 1.724 42.531 40.800 0.011 0.000 1.199 82 D HN 0.303 nan 8.370 nan 0.000 0.537 83 S N 2.288 117.994 115.700 0.011 0.000 2.372 83 S HA -0.187 4.284 4.470 0.000 0.000 0.227 83 S C 1.326 175.931 174.600 0.009 0.000 1.044 83 S CA 1.272 59.478 58.200 0.010 0.000 1.050 83 S CB 0.100 63.307 63.200 0.012 0.000 0.901 83 S HN 0.507 nan 8.310 nan 0.000 0.447 84 K N 0.680 121.085 120.400 0.009 0.000 2.397 84 K HA 0.350 4.670 4.320 0.000 0.000 0.202 84 K C -0.140 176.465 176.600 0.007 0.000 1.022 84 K CA -0.146 56.145 56.287 0.008 0.000 1.141 84 K CB 0.279 32.784 32.500 0.008 0.000 0.857 84 K HN 0.127 nan 8.250 nan 0.000 0.514 85 L N 1.510 122.738 121.223 0.008 0.000 3.601 85 L HA -0.294 4.046 4.340 0.000 0.000 0.469 85 L C 0.182 177.057 176.870 0.008 0.000 1.294 85 L CA 0.367 55.212 54.840 0.008 0.000 0.829 85 L CB -0.724 41.338 42.059 0.006 0.000 1.628 85 L HN 0.343 nan 8.230 nan 0.000 0.868 86 R N -0.395 120.110 120.500 0.009 0.000 2.317 86 R HA 0.137 4.477 4.340 0.000 0.000 0.208 86 R C 0.686 176.992 176.300 0.010 0.000 0.914 86 R CA 0.058 56.163 56.100 0.009 0.000 1.060 86 R CB 0.545 30.851 30.300 0.010 0.000 1.015 86 R HN 0.290 nan 8.270 nan 0.000 0.498 87 V N 3.495 123.415 119.914 0.010 0.000 2.509 87 V HA 0.054 4.174 4.120 0.000 0.000 0.297 87 V C -2.210 173.889 176.094 0.009 0.000 1.014 87 V CA -1.740 60.566 62.300 0.011 0.000 1.127 87 V CB 0.520 32.349 31.823 0.011 0.000 0.925 87 V HN 0.074 nan 8.190 nan 0.000 0.480 88 P HA 0.081 nan 4.420 nan 0.000 0.264 88 P C 0.890 178.195 177.300 0.007 0.000 1.193 88 P CA 0.151 63.256 63.100 0.008 0.000 0.763 88 P CB 0.473 32.178 31.700 0.009 0.000 0.810 89 L N 2.067 123.294 121.223 0.006 0.000 2.261 89 L HA -0.187 4.153 4.340 0.000 0.000 0.216 89 L C 1.509 178.383 176.870 0.005 0.000 1.114 89 L CA 1.365 56.209 54.840 0.006 0.000 0.777 89 L CB -0.665 41.397 42.059 0.005 0.000 0.910 89 L HN 0.514 nan 8.230 nan 0.000 0.440 90 N N -0.216 118.488 118.700 0.006 0.000 2.273 90 N HA 0.123 4.863 4.740 0.000 0.000 0.231 90 N C 0.195 175.709 175.510 0.006 0.000 1.134 90 N CA -0.010 53.043 53.050 0.005 0.000 0.856 90 N CB -0.004 38.485 38.487 0.004 0.000 1.068 90 N HN 0.036 nan 8.380 nan 0.000 0.510 91 A N 0.950 123.774 122.820 0.008 0.000 2.462 91 A HA 0.227 4.547 4.320 0.000 0.000 0.243 91 A C 1.262 178.852 177.584 0.010 0.000 1.076 91 A CA -0.452 51.591 52.037 0.010 0.000 0.773 91 A CB 0.449 19.457 19.000 0.012 0.000 1.010 91 A HN 0.314 nan 8.150 nan 0.000 0.493 92 R N 1.701 122.207 120.500 0.011 0.000 2.152 92 R HA -0.110 4.230 4.340 0.000 0.000 0.232 92 R C 1.628 177.937 176.300 0.015 0.000 1.117 92 R CA 1.262 57.369 56.100 0.010 0.000 0.981 92 R CB -0.359 29.946 30.300 0.009 0.000 0.870 92 R HN 0.595 nan 8.270 nan 0.000 0.451 93 V N 1.332 121.257 119.914 0.018 0.000 3.026 93 V HA -0.120 4.000 4.120 0.000 0.000 0.265 93 V C 1.509 177.612 176.094 0.015 0.000 1.121 93 V CA 1.383 63.695 62.300 0.019 0.000 1.142 93 V CB -0.143 31.692 31.823 0.020 0.000 0.730 93 V HN 0.293 nan 8.190 nan 0.000 0.503 94 L N 0.610 121.841 121.223 0.012 0.000 2.640 94 L HA 0.190 4.531 4.340 0.000 0.000 0.230 94 L C 1.140 178.015 176.870 0.009 0.000 1.123 94 L CA -0.208 54.638 54.840 0.010 0.000 0.900 94 L CB -0.508 41.556 42.059 0.009 0.000 1.146 94 L HN 0.517 nan 8.230 nan 0.000 0.484 95 N N 0.647 119.353 118.700 0.010 0.000 2.255 95 N HA -0.051 4.689 4.740 0.000 0.000 0.253 95 N C 0.446 175.961 175.510 0.009 0.000 1.313 95 N CA 0.096 53.151 53.050 0.008 0.000 0.912 95 N CB 0.358 38.850 38.487 0.007 0.000 1.145 95 N HN -0.077 nan 8.380 nan 0.000 0.511 96 K N -1.305 119.101 120.400 0.009 0.000 2.417 96 K HA 0.072 4.392 4.320 0.000 0.000 0.196 96 K C -0.086 176.521 176.600 0.012 0.000 1.023 96 K CA -0.021 56.272 56.287 0.009 0.000 1.122 96 K CB 0.149 32.653 32.500 0.007 0.000 0.850 96 K HN 0.438 nan 8.250 nan 0.000 0.521 97 D N 1.376 121.786 120.400 0.016 0.000 2.263 97 D HA -0.066 4.574 4.640 0.000 0.000 0.208 97 D C 0.517 176.830 176.300 0.023 0.000 0.971 97 D CA 0.724 54.737 54.000 0.023 0.000 0.867 97 D CB 0.288 41.108 40.800 0.033 0.000 0.929 97 D HN 0.272 nan 8.370 nan 0.000 0.492 98 A N -0.762 122.069 122.820 0.018 0.000 2.564 98 A HA 0.400 4.720 4.320 0.000 0.000 0.291 98 A C -0.815 176.775 177.584 0.010 0.000 1.102 98 A CA -0.755 51.291 52.037 0.015 0.000 0.660 98 A CB 1.296 20.306 19.000 0.017 0.000 1.283 98 A HN -0.257 nan 8.150 nan 0.000 0.430 99 K N 0.812 121.216 120.400 0.007 0.000 2.295 99 K HA 0.602 4.922 4.320 0.000 0.000 0.270 99 K C -0.628 175.975 176.600 0.005 0.000 1.011 99 K CA 0.409 56.699 56.287 0.004 0.000 0.953 99 K CB 0.901 33.401 32.500 0.001 0.000 0.956 99 K HN 0.719 nan 8.250 nan 0.000 0.477 100 T N 2.857 117.414 114.554 0.005 0.000 2.916 100 T HA 0.566 4.916 4.350 0.000 0.000 0.298 100 T C -0.210 174.493 174.700 0.005 0.000 1.031 100 T CA -0.582 61.521 62.100 0.006 0.000 0.993 100 T CB 1.162 70.035 68.868 0.008 0.000 1.045 100 T HN 0.341 nan 8.240 nan 0.000 0.454 101 I N 3.406 123.978 120.570 0.005 0.000 2.466 101 I HA 0.455 4.625 4.170 0.000 0.000 0.289 101 I C -0.879 175.241 176.117 0.005 0.000 1.026 101 I CA -1.027 60.275 61.300 0.004 0.000 1.078 101 I CB 1.765 39.767 38.000 0.004 0.000 1.249 101 I HN 0.363 nan 8.210 nan 0.000 0.429 102 I N 5.326 125.899 120.570 0.005 0.000 2.355 102 I HA 0.417 4.587 4.170 0.000 0.000 0.288 102 I C 0.409 176.529 176.117 0.005 0.000 0.999 102 I CA -0.550 60.754 61.300 0.006 0.000 1.163 102 I CB 1.429 39.433 38.000 0.007 0.000 1.316 102 I HN 0.546 nan 8.210 nan 0.000 0.454 103 A N 5.043 127.866 122.820 0.005 0.000 2.252 103 A HA 0.648 4.968 4.320 0.000 0.000 0.309 103 A C 0.212 177.799 177.584 0.004 0.000 1.285 103 A CA -0.221 51.818 52.037 0.004 0.000 0.900 103 A CB 0.710 19.711 19.000 0.002 0.000 1.157 103 A HN 0.716 nan 8.150 nan 0.000 0.536 104 T N 0.713 115.270 114.554 0.005 0.000 2.858 104 T HA 0.717 5.067 4.350 0.000 0.000 0.285 104 T C 0.572 175.275 174.700 0.005 0.000 1.052 104 T CA 0.271 62.374 62.100 0.005 0.000 1.009 104 T CB 1.156 70.027 68.868 0.006 0.000 1.241 104 T HN 0.964 nan 8.240 nan 0.000 0.542 105 T N -0.262 114.295 114.554 0.005 0.000 2.847 105 T HA 0.421 4.771 4.350 0.000 0.000 0.279 105 T C 0.857 175.560 174.700 0.004 0.000 0.984 105 T CA -0.459 61.644 62.100 0.005 0.000 0.988 105 T CB 0.616 69.487 68.868 0.005 0.000 1.040 105 T HN 0.659 nan 8.240 nan 0.000 0.528 106 E N 0.056 120.258 120.200 0.004 0.000 2.481 106 E HA 0.013 4.363 4.350 0.000 0.000 0.195 106 E C -0.173 176.430 176.600 0.004 0.000 1.047 106 E CA -0.014 56.389 56.400 0.004 0.000 0.867 106 E CB 0.082 29.784 29.700 0.003 0.000 0.858 106 E HN 0.581 nan 8.360 nan 0.000 0.513 107 D N 1.016 121.418 120.400 0.004 0.000 2.423 107 D HA 0.072 4.712 4.640 0.000 0.000 0.238 107 D C 0.087 176.390 176.300 0.004 0.000 1.142 107 D CA 0.815 54.818 54.000 0.004 0.000 0.884 107 D CB 1.440 42.243 40.800 0.005 0.000 1.199 107 D HN -0.149 nan 8.370 nan 0.000 0.438 108 T N 0.927 115.483 114.554 0.004 0.000 2.843 108 T HA 0.515 4.865 4.350 0.000 0.000 0.302 108 T C -1.082 173.620 174.700 0.003 0.000 1.232 108 T CA -0.915 61.188 62.100 0.004 0.000 1.009 108 T CB 1.680 70.550 68.868 0.003 0.000 1.254 108 T HN 0.642 nan 8.240 nan 0.000 0.504 109 N N 0.483 119.184 118.700 0.003 0.000 2.961 109 N HA 0.248 4.988 4.740 0.000 0.000 0.245 109 N C 0.305 175.817 175.510 0.003 0.000 1.404 109 N CA -0.629 52.423 53.050 0.003 0.000 0.880 109 N CB 1.552 40.041 38.487 0.003 0.000 1.461 109 N HN 0.532 nan 8.380 nan 0.000 0.510 110 E N 0.518 120.720 120.200 0.003 0.000 2.097 110 E HA -0.225 4.125 4.350 0.000 0.000 0.196 110 E C 0.974 177.575 176.600 0.003 0.000 1.000 110 E CA 1.980 58.381 56.400 0.003 0.000 0.804 110 E CB 0.086 29.788 29.700 0.002 0.000 0.740 110 E HN 0.581 nan 8.360 nan 0.000 0.454 111 E N 0.213 120.415 120.200 0.003 0.000 2.072 111 E HA -0.192 4.158 4.350 0.000 0.000 0.191 111 E C 2.064 178.666 176.600 0.003 0.000 0.985 111 E CA 0.751 57.153 56.400 0.003 0.000 0.801 111 E CB -0.029 29.673 29.700 0.003 0.000 0.750 111 E HN 0.090 nan 8.360 nan 0.000 0.452 112 K N 0.886 121.288 120.400 0.004 0.000 2.097 112 K HA -0.175 4.145 4.320 0.000 0.000 0.206 112 K C 1.970 178.572 176.600 0.004 0.000 1.049 112 K CA 1.064 57.353 56.287 0.004 0.000 0.933 112 K CB 0.205 32.707 32.500 0.004 0.000 0.717 112 K HN -0.057 nan 8.250 nan 0.000 0.442 113 E N 1.019 121.221 120.200 0.003 0.000 2.110 113 E HA -0.172 4.178 4.350 0.000 0.000 0.193 113 E C 1.846 178.448 176.600 0.003 0.000 0.988 113 E CA 1.218 57.620 56.400 0.003 0.000 0.804 113 E CB 0.025 29.726 29.700 0.003 0.000 0.745 113 E HN 0.344 nan 8.360 nan 0.000 0.458 114 K N 0.703 121.105 120.400 0.003 0.000 2.025 114 K HA -0.120 4.200 4.320 0.000 0.000 0.207 114 K C 2.245 178.846 176.600 0.003 0.000 1.049 114 K CA 1.104 57.393 56.287 0.003 0.000 0.933 114 K CB -0.106 32.396 32.500 0.003 0.000 0.714 114 K HN -0.056 nan 8.250 nan 0.000 0.438 115 K N 1.279 121.681 120.400 0.004 0.000 2.103 115 K HA -0.118 4.202 4.320 0.000 0.000 0.207 115 K C 1.985 178.588 176.600 0.004 0.000 1.048 115 K CA 1.143 57.432 56.287 0.004 0.000 0.930 115 K CB -0.032 32.470 32.500 0.004 0.000 0.716 115 K HN 0.079 nan 8.250 nan 0.000 0.444 116 I N 1.037 121.610 120.570 0.004 0.000 2.286 116 I HA -0.283 3.887 4.170 0.000 0.000 0.248 116 I C 2.161 178.280 176.117 0.004 0.000 1.115 116 I CA 1.012 62.314 61.300 0.004 0.000 1.392 116 I CB -0.188 37.814 38.000 0.004 0.000 1.065 116 I HN 0.121 nan 8.210 nan 0.000 0.418 117 K N 0.903 121.305 120.400 0.003 0.000 2.057 117 K HA -0.106 4.214 4.320 0.000 0.000 0.207 117 K C 2.032 178.634 176.600 0.003 0.000 1.049 117 K CA 1.462 57.751 56.287 0.003 0.000 0.931 117 K CB -0.403 32.099 32.500 0.003 0.000 0.714 117 K HN 0.376 nan 8.250 nan 0.000 0.440 118 I N 1.151 121.723 120.570 0.003 0.000 2.226 118 I HA -0.276 3.894 4.170 0.000 0.000 0.245 118 I C 2.387 178.507 176.117 0.004 0.000 1.100 118 I CA 1.073 62.375 61.300 0.003 0.000 1.374 118 I CB -0.364 37.638 38.000 0.003 0.000 1.057 118 I HN 0.043 nan 8.210 nan 0.000 0.413 119 L N 0.393 121.619 121.223 0.004 0.000 2.046 119 L HA -0.206 4.134 4.340 0.000 0.000 0.208 119 L C 2.515 179.387 176.870 0.004 0.000 1.077 119 L CA 1.521 56.364 54.840 0.004 0.000 0.747 119 L CB -0.576 41.486 42.059 0.005 0.000 0.896 119 L HN 0.267 nan 8.230 nan 0.000 0.432 120 E N -0.173 120.029 120.200 0.004 0.000 2.106 120 E HA -0.163 4.187 4.350 0.000 0.000 0.192 120 E C 0.726 177.328 176.600 0.003 0.000 0.984 120 E CA 0.493 56.895 56.400 0.003 0.000 0.806 120 E CB -0.068 29.634 29.700 0.003 0.000 0.750 120 E HN 0.465 nan 8.360 nan 0.000 0.458 124 V N 1.275 121.192 119.914 0.004 0.000 2.439 124 V HA 0.483 4.603 4.120 0.000 0.000 0.282 124 V C 0.204 176.301 176.094 0.004 0.000 1.039 124 V CA -0.663 61.640 62.300 0.005 0.000 0.913 124 V CB 1.817 33.643 31.823 0.005 0.000 0.983 124 V HN 0.372 nan 8.190 nan 0.000 0.460 125 E N 3.453 123.656 120.200 0.004 0.000 2.249 125 E HA 0.510 4.860 4.350 0.000 0.000 0.280 125 E C -1.463 175.139 176.600 0.004 0.000 1.016 125 E CA -0.469 55.934 56.400 0.004 0.000 0.830 125 E CB 1.726 31.428 29.700 0.003 0.000 1.081 125 E HN 0.479 nan 8.360 nan 0.000 0.395 126 V N 5.301 125.217 119.914 0.004 0.000 2.409 126 V HA 0.259 4.379 4.120 0.000 0.000 0.291 126 V C -0.422 175.675 176.094 0.005 0.000 1.020 126 V CA -0.765 61.538 62.300 0.005 0.000 0.848 126 V CB 1.624 33.450 31.823 0.005 0.000 0.990 126 V HN 0.503 nan 8.190 nan 0.000 0.430 127 V N 5.868 125.785 119.914 0.005 0.000 2.398 127 V HA 0.414 4.534 4.120 0.000 0.000 0.286 127 V C 0.115 176.212 176.094 0.005 0.000 1.026 127 V CA -0.894 61.410 62.300 0.006 0.000 0.868 127 V CB 1.744 33.571 31.823 0.006 0.000 0.982 127 V HN 0.777 nan 8.190 nan 0.000 0.443 128 K N 3.341 123.744 120.400 0.005 0.000 2.211 128 K HA 0.623 4.943 4.320 0.000 0.000 0.275 128 K C -0.775 175.827 176.600 0.004 0.000 1.024 128 K CA -0.284 56.005 56.287 0.004 0.000 0.887 128 K CB 1.396 33.899 32.500 0.004 0.000 1.084 128 K HN 0.679 nan 8.250 nan 0.000 0.463 129 C N 2.822 122.123 119.300 0.003 0.000 2.982 129 C HA 0.624 5.084 4.460 0.000 0.000 0.372 129 C C -0.198 174.792 174.990 0.000 0.000 1.061 129 C CA 0.466 59.485 59.018 0.002 0.000 1.309 129 C CB -0.558 27.183 27.740 0.001 0.000 1.766 129 C HN 1.097 nan 8.230 nan 0.000 0.504 130 G N 4.590 113.390 108.800 0.001 0.000 2.479 130 G HA2 0.299 4.259 3.960 0.000 0.000 0.686 130 G HA3 0.299 4.259 3.960 0.000 0.000 0.686 130 G C -1.647 173.254 174.900 0.003 0.000 1.295 130 G CA -1.029 44.071 45.100 0.001 0.000 0.922 130 G HN 0.832 nan 8.290 nan 0.000 0.582 131 R N -0.361 120.141 120.500 0.004 0.000 2.599 131 R HA 0.749 5.089 4.340 0.000 0.000 0.295 131 R C 1.246 177.550 176.300 0.007 0.000 0.963 131 R CA 1.106 57.209 56.100 0.005 0.000 0.883 131 R CB 1.179 31.482 30.300 0.005 0.000 1.171 131 R HN 2.436 nan 8.270 nan 0.000 0.450 132 G N 2.673 111.478 108.800 0.007 0.000 3.548 132 G HA2 -0.369 3.591 3.960 0.000 0.000 0.224 132 G HA3 -0.369 3.591 3.960 0.000 0.000 0.224 132 G C -0.360 174.547 174.900 0.011 0.000 1.351 132 G CA 1.072 46.178 45.100 0.010 0.000 0.905 132 G HN 0.667 nan 8.290 nan 0.000 0.561 133 K N -0.530 119.877 120.400 0.012 0.000 2.482 133 K HA 0.758 5.078 4.320 0.000 0.000 0.257 133 K C -0.466 176.138 176.600 0.007 0.000 0.969 133 K CA -0.906 55.388 56.287 0.013 0.000 0.842 133 K CB 2.480 34.992 32.500 0.020 0.000 1.359 133 K HN 0.321 nan 8.250 nan 0.000 0.441 134 V N 1.944 121.861 119.914 0.005 0.000 2.585 134 V HA -0.029 4.091 4.120 0.000 0.000 0.296 134 V C 0.064 176.154 176.094 -0.007 0.000 1.035 134 V CA -0.021 62.278 62.300 -0.000 0.000 1.084 134 V CB 0.781 32.603 31.823 -0.002 0.000 0.953 134 V HN 0.820 nan 8.190 nan 0.000 0.483 135 D N 4.542 124.937 120.400 -0.008 0.000 2.435 135 D HA 0.146 4.786 4.640 0.000 0.000 0.230 135 D C 1.085 177.373 176.300 -0.021 0.000 1.215 135 D CA 0.040 54.032 54.000 -0.014 0.000 0.947 135 D CB 0.662 41.456 40.800 -0.010 0.000 1.048 135 D HN 0.479 nan 8.370 nan 0.000 0.512 136 L N 3.021 124.225 121.223 -0.033 0.000 2.043 136 L HA -0.224 4.116 4.340 0.000 0.000 0.212 136 L C 2.385 179.231 176.870 -0.041 0.000 1.075 136 L CA 1.154 55.968 54.840 -0.043 0.000 0.752 136 L CB -0.265 41.753 42.059 -0.068 0.000 0.891 136 L HN 0.320 nan 8.230 nan 0.000 0.432 137 K N 0.245 120.621 120.400 -0.041 0.000 2.026 137 K HA -0.183 4.137 4.320 0.000 0.000 0.208 137 K C 2.198 178.782 176.600 -0.026 0.000 1.048 137 K CA 1.410 57.674 56.287 -0.038 0.000 0.929 137 K CB -0.083 32.394 32.500 -0.037 0.000 0.713 137 K HN 0.232 nan 8.250 nan 0.000 0.439 138 K N 0.615 121.003 120.400 -0.019 0.000 2.097 138 K HA -0.104 4.216 4.320 0.000 0.000 0.206 138 K C 1.153 177.752 176.600 -0.002 0.000 1.049 138 K CA 0.358 56.639 56.287 -0.010 0.000 0.933 138 K CB -0.249 32.247 32.500 -0.007 0.000 0.717 138 K HN -0.003 nan 8.250 nan 0.000 0.442 142 I N 1.425 122.029 120.570 0.057 0.000 2.208 142 I HA -0.200 3.970 4.170 0.000 0.000 0.245 142 I C 2.135 178.290 176.117 0.063 0.000 1.097 142 I CA 1.009 62.341 61.300 0.053 0.000 1.363 142 I CB -0.148 37.870 38.000 0.029 0.000 1.051 142 I HN 0.139 nan 8.210 nan 0.000 0.413 143 L N -0.814 120.447 121.223 0.064 0.000 2.093 143 L HA -0.247 4.093 4.340 0.000 0.000 0.208 143 L C 2.654 179.565 176.870 0.069 0.000 1.085 143 L CA 1.363 56.234 54.840 0.052 0.000 0.755 143 L CB -0.732 41.353 42.059 0.043 0.000 0.904 143 L HN 0.265 nan 8.230 nan 0.000 0.435 144 Y N 1.104 121.405 120.300 0.001 0.000 2.181 144 Y HA -0.274 4.276 4.550 0.000 0.000 0.288 144 Y C 2.276 178.179 175.900 0.005 0.000 1.146 144 Y CA 1.660 59.763 58.100 0.005 0.000 1.164 144 Y CB -0.160 38.304 38.460 0.006 0.000 0.982 144 Y HN 0.179 nan 8.280 nan 0.000 0.515 145 D N 0.120 120.639 120.400 0.198 0.000 2.309 145 D HA -0.132 4.508 4.640 0.000 0.000 0.212 145 D C 1.513 177.813 176.300 -0.001 0.000 0.968 145 D CA 1.135 55.200 54.000 0.108 0.000 0.882 145 D CB -0.109 40.755 40.800 0.107 0.000 0.918 145 D HN 0.424 nan 8.370 nan 0.000 0.503 146 K N -0.780 119.608 120.400 -0.019 0.000 2.444 146 K HA 0.148 4.468 4.320 0.000 0.000 0.193 146 K C 1.136 177.690 176.600 -0.077 0.000 1.024 146 K CA 0.435 56.701 56.287 -0.034 0.000 1.077 146 K CB 0.704 33.194 32.500 -0.017 0.000 0.833 146 K HN 0.114 nan 8.250 nan 0.000 0.517 147 G N 1.495 110.203 108.800 -0.153 0.000 2.176 147 G HA2 -0.236 3.724 3.960 0.000 0.000 0.232 147 G HA3 -0.236 3.724 3.960 0.000 0.000 0.232 147 G C 0.111 174.904 174.900 -0.178 0.000 0.986 147 G CA -0.399 44.587 45.100 -0.191 0.000 0.643 147 G HN 0.220 nan 8.290 nan 0.000 0.522 148 I N 1.761 122.247 120.570 -0.139 0.000 2.294 148 I HA 0.228 4.398 4.170 0.000 0.000 0.295 148 I C 1.501 177.567 176.117 -0.085 0.000 1.098 148 I CA 0.223 61.475 61.300 -0.079 0.000 1.277 148 I CB 0.830 38.812 38.000 -0.030 0.000 1.434 148 I HN 0.346 nan 8.210 nan 0.000 0.498 149 K N 3.201 123.555 120.400 -0.077 0.000 2.353 149 K HA 0.196 4.516 4.320 0.000 0.000 0.195 149 K C 0.211 176.867 176.600 0.093 0.000 1.031 149 K CA -0.146 56.136 56.287 -0.008 0.000 1.079 149 K CB 0.410 32.876 32.500 -0.057 0.000 0.857 149 K HN 0.497 nan 8.250 nan 0.000 0.535 150 S N 0.783 116.525 115.700 0.071 0.000 2.571 150 S HA 0.638 5.108 4.470 0.000 0.000 0.284 150 S C -0.677 173.969 174.600 0.076 0.000 1.128 150 S CA -0.887 57.386 58.200 0.121 0.000 0.970 150 S CB 1.248 64.510 63.200 0.104 0.000 1.039 150 S HN 0.198 nan 8.310 nan 0.000 0.485 151 I N 2.647 123.263 120.570 0.077 0.000 2.619 151 I HA 0.385 4.555 4.170 0.000 0.000 0.292 151 I C -1.424 174.709 176.117 0.027 0.000 1.100 151 I CA -0.982 60.339 61.300 0.034 0.000 1.043 151 I CB 2.183 40.191 38.000 0.012 0.000 1.239 151 I HN 0.624 nan 8.210 nan 0.000 0.420 152 L N 7.215 128.448 121.223 0.017 0.000 2.257 152 L HA 0.469 4.809 4.340 0.000 0.000 0.290 152 L C -0.949 175.921 176.870 0.001 0.000 1.044 152 L CA -0.303 54.545 54.840 0.015 0.000 0.810 152 L CB 1.131 43.194 42.059 0.007 0.000 1.193 152 L HN 0.507 nan 8.230 nan 0.000 0.425 153 L N 5.030 126.250 121.223 -0.005 0.000 2.260 153 L HA 0.386 4.726 4.340 0.000 0.000 0.289 153 L C 0.687 177.573 176.870 0.026 0.000 1.057 153 L CA 0.725 55.559 54.840 -0.011 0.000 0.811 153 L CB 0.657 42.681 42.059 -0.058 0.000 1.184 153 L HN 0.767 nan 8.230 nan 0.000 0.429 154 E N 3.966 124.185 120.200 0.031 0.000 2.481 154 E HA 0.303 4.653 4.350 0.000 0.000 0.198 154 E C 0.900 177.550 176.600 0.084 0.000 1.027 154 E CA 0.355 56.788 56.400 0.055 0.000 0.900 154 E CB 0.379 30.100 29.700 0.035 0.000 0.993 154 E HN 1.019 nan 8.360 nan 0.000 0.482 155 G N 0.902 109.748 108.800 0.076 0.000 2.481 155 G HA2 -0.264 3.696 3.960 0.000 0.000 0.230 155 G HA3 -0.264 3.696 3.960 0.000 0.000 0.230 155 G C 0.424 175.368 174.900 0.072 0.000 1.210 155 G CA -0.597 44.560 45.100 0.094 0.000 0.936 155 G HN 0.401 nan 8.290 nan 0.000 0.583 156 G N -1.086 107.765 108.800 0.085 0.000 2.783 156 G HA2 0.575 4.535 3.960 0.000 0.000 0.182 156 G HA3 0.575 4.535 3.960 0.000 0.000 0.182 156 G C 1.740 176.719 174.900 0.131 0.000 1.516 156 G CA 1.277 46.448 45.100 0.119 0.000 1.079 156 G HN 1.989 nan 8.290 nan 0.000 0.573 157 G N -0.675 108.208 108.800 0.139 0.000 2.606 157 G HA2 -0.288 3.672 3.960 0.000 0.000 0.221 157 G HA3 -0.288 3.672 3.960 0.000 0.000 0.221 157 G C 1.724 176.697 174.900 0.122 0.000 1.152 157 G CA 2.185 47.361 45.100 0.127 0.000 0.765 157 G HN 0.558 nan 8.290 nan 0.000 0.595 158 T N 0.562 115.179 114.554 0.105 0.000 2.812 158 T HA -0.029 4.321 4.350 0.000 0.000 0.264 158 T C 2.222 177.011 174.700 0.148 0.000 1.042 158 T CA 1.079 63.253 62.100 0.123 0.000 1.140 158 T CB -0.176 68.740 68.868 0.079 0.000 0.870 158 T HN 0.148 nan 8.240 nan 0.000 0.445 159 L N 1.970 123.250 121.223 0.095 0.000 2.093 159 L HA 0.049 4.389 4.340 0.000 0.000 0.208 159 L C 1.877 178.764 176.870 0.028 0.000 1.085 159 L CA 1.566 56.437 54.840 0.052 0.000 0.755 159 L CB -0.864 41.212 42.059 0.029 0.000 0.904 159 L HN 0.058 nan 8.230 nan 0.000 0.435 160 N N -0.466 118.275 118.700 0.069 0.000 2.104 160 N HA -0.277 4.463 4.740 0.000 0.000 0.190 160 N C 1.612 177.195 175.510 0.122 0.000 1.024 160 N CA 1.737 54.818 53.050 0.051 0.000 0.853 160 N CB -0.706 37.860 38.487 0.131 0.000 1.008 160 N HN 0.681 nan 8.380 nan 0.000 0.424 161 W N 2.682 123.993 121.300 0.018 0.000 2.335 161 W HA -0.082 4.578 4.660 0.000 0.000 0.311 161 W C 0.986 177.491 176.519 -0.023 0.000 1.213 161 W CA 1.267 58.601 57.345 -0.019 0.000 1.274 161 W CB -0.780 28.624 29.460 -0.094 0.000 1.148 161 W HN -0.095 nan 8.180 nan 0.000 0.498 165 K N 1.115 121.242 120.400 -0.455 0.000 2.063 165 K HA -0.147 4.173 4.320 0.000 0.000 0.208 165 K C 1.018 177.505 176.600 -0.188 0.000 1.048 165 K CA 1.874 57.832 56.287 -0.548 0.000 0.928 165 K CB 0.038 31.855 32.500 -1.139 0.000 0.713 165 K HN 0.110 nan 8.250 nan 0.000 0.442 166 E N -0.385 119.699 120.200 -0.194 0.000 2.476 166 E HA 0.032 4.382 4.350 0.000 0.000 0.191 166 E C 0.551 177.106 176.600 -0.075 0.000 1.064 166 E CA 0.629 56.961 56.400 -0.112 0.000 0.866 166 E CB 0.397 30.025 29.700 -0.121 0.000 0.952 166 E HN 0.559 nan 8.360 nan 0.000 0.492 167 G N 1.903 110.674 108.800 -0.048 0.000 2.323 167 G HA2 -0.281 3.679 3.960 0.000 0.000 0.292 167 G HA3 -0.281 3.679 3.960 0.000 0.000 0.292 167 G C 0.679 175.539 174.900 -0.068 0.000 1.040 167 G CA 0.487 45.574 45.100 -0.022 0.000 0.942 167 G HN 0.364 nan 8.290 nan 0.000 0.506 168 L N -1.037 120.110 121.223 -0.126 0.000 2.607 168 L HA 0.208 4.548 4.340 0.000 0.000 0.228 168 L C 0.951 177.700 176.870 -0.202 0.000 1.123 168 L CA -0.099 54.653 54.840 -0.148 0.000 0.890 168 L CB 0.402 42.370 42.059 -0.151 0.000 1.103 168 L HN 0.170 nan 8.230 nan 0.000 0.468 169 V N 0.424 120.188 119.914 -0.249 0.000 2.432 169 V HA 0.097 4.217 4.120 0.000 0.000 0.275 169 V C 0.551 176.541 176.094 -0.173 0.000 1.043 169 V CA -0.251 61.874 62.300 -0.292 0.000 0.925 169 V CB 1.637 33.138 31.823 -0.538 0.000 0.985 169 V HN 0.157 nan 8.190 nan 0.000 0.466 170 D N 2.848 123.082 120.400 -0.276 0.000 2.259 170 D HA 0.062 4.702 4.640 0.000 0.000 0.216 170 D C 0.694 176.923 176.300 -0.118 0.000 0.961 170 D CA 0.740 54.564 54.000 -0.293 0.000 0.878 170 D CB 0.879 41.197 40.800 -0.803 0.000 1.009 170 D HN 0.856 nan 8.370 nan 0.000 0.490 171 E N -0.269 119.875 120.200 -0.094 0.000 2.429 171 E HA 0.548 4.898 4.350 0.000 0.000 0.276 171 E C -1.449 175.246 176.600 0.158 0.000 0.953 171 E CA -0.877 55.584 56.400 0.102 0.000 0.787 171 E CB 2.483 32.291 29.700 0.181 0.000 1.307 171 E HN -0.272 nan 8.360 nan 0.000 0.458 172 V N 1.183 121.251 119.914 0.257 0.000 2.709 172 V HA 0.577 4.697 4.120 0.000 0.000 0.308 172 V C -0.951 175.329 176.094 0.310 0.000 1.062 172 V CA -0.553 61.927 62.300 0.300 0.000 0.901 172 V CB 1.950 33.990 31.823 0.361 0.000 1.003 172 V HN 0.828 nan 8.190 nan 0.000 0.425 173 S N 3.022 118.855 115.700 0.221 0.000 2.594 173 S HA 0.874 5.344 4.470 0.000 0.000 0.296 173 S C -1.189 173.471 174.600 0.100 0.000 1.124 173 S CA -0.686 57.618 58.200 0.173 0.000 1.011 173 S CB 1.785 65.068 63.200 0.138 0.000 1.016 173 S HN 0.478 nan 8.310 nan 0.000 0.485 174 V N 3.801 123.765 119.914 0.085 0.000 2.588 174 V HA 0.468 4.588 4.120 0.000 0.000 0.304 174 V C -1.378 174.720 176.094 0.006 0.000 1.042 174 V CA -0.801 61.488 62.300 -0.018 0.000 0.877 174 V CB 1.665 33.443 31.823 -0.075 0.000 0.996 174 V HN 0.947 nan 8.190 nan 0.000 0.425 175 Y N 5.739 125.987 120.300 -0.087 0.000 2.335 175 Y HA 0.686 5.236 4.550 0.000 0.000 0.339 175 Y C -0.368 175.483 175.900 -0.082 0.000 0.987 175 Y CA -0.834 57.221 58.100 -0.075 0.000 1.140 175 Y CB 1.111 39.544 38.460 -0.045 0.000 1.173 175 Y HN 0.553 nan 8.280 nan 0.000 0.486 176 I N 6.870 126.977 120.570 -0.772 0.000 2.330 176 I HA 0.500 4.670 4.170 0.000 0.000 0.289 176 I C 0.024 175.673 176.117 -0.780 0.000 1.001 176 I CA -0.854 60.099 61.300 -0.580 0.000 1.193 176 I CB 1.144 38.945 38.000 -0.333 0.000 1.345 176 I HN 0.798 nan 8.210 nan 0.000 0.461 177 A N 9.032 131.554 122.820 -0.495 0.000 2.340 177 A HA 0.495 4.815 4.320 0.000 0.000 0.268 177 A C -2.043 175.431 177.584 -0.184 0.000 1.100 177 A CA -1.346 50.537 52.037 -0.257 0.000 0.803 177 A CB -0.086 18.898 19.000 -0.027 0.000 1.043 177 A HN 0.556 nan 8.150 nan 0.000 0.488 178 P HA 0.136 nan 4.420 nan 0.000 0.225 178 P C -0.907 176.366 177.300 -0.044 0.000 1.768 178 P CA 0.308 63.367 63.100 -0.068 0.000 0.943 178 P CB -0.830 30.854 31.700 -0.027 0.000 1.936 179 K N 0.243 120.592 120.400 -0.084 0.000 2.533 179 K HA 0.665 4.985 4.320 0.000 0.000 0.272 179 K C -1.277 175.254 176.600 -0.116 0.000 0.985 179 K CA -1.202 55.053 56.287 -0.054 0.000 0.876 179 K CB 1.710 34.214 32.500 0.008 0.000 1.452 179 K HN -0.105 nan 8.250 nan 0.000 0.439 180 I N 1.997 122.561 120.570 -0.010 0.000 2.466 180 I HA 0.289 4.459 4.170 0.000 0.000 0.289 180 I C 0.064 176.320 176.117 0.232 0.000 1.026 180 I CA -0.699 60.607 61.300 0.010 0.000 1.078 180 I CB 1.487 39.503 38.000 0.027 0.000 1.249 180 I HN 0.690 nan 8.210 nan 0.000 0.429 181 F N 3.063 123.018 119.950 0.008 0.000 2.383 181 F HA 0.282 4.809 4.527 0.000 0.000 0.287 181 F C 1.660 177.464 175.800 0.007 0.000 1.069 181 F CA 0.442 58.448 58.000 0.011 0.000 1.402 181 F CB 0.355 39.364 39.000 0.016 0.000 1.116 181 F HN 0.684 nan 8.300 nan 0.000 0.549 182 G N 0.411 109.336 108.800 0.209 0.000 2.782 182 G HA2 0.169 4.129 3.960 0.000 0.000 0.228 182 G HA3 0.169 4.129 3.960 0.000 0.000 0.228 182 G C -0.062 174.901 174.900 0.104 0.000 1.372 182 G CA -0.473 44.694 45.100 0.113 0.000 0.862 182 G HN 1.191 nan 8.290 nan 0.000 0.547 183 G N -1.008 107.827 108.800 0.060 0.000 3.383 183 G HA2 0.323 4.283 3.960 0.000 0.000 0.685 183 G HA3 0.323 4.283 3.960 0.000 0.000 0.685 183 G C 0.632 175.553 174.900 0.035 0.000 1.104 183 G CA 0.674 45.800 45.100 0.044 0.000 0.957 183 G HN 2.037 nan 8.290 nan 0.000 0.461 184 K N 0.587 120.997 120.400 0.018 0.000 2.362 184 K HA -0.003 4.317 4.320 0.000 0.000 0.200 184 K C 1.162 177.765 176.600 0.005 0.000 1.046 184 K CA 1.535 57.827 56.287 0.007 0.000 0.952 184 K CB 0.268 32.766 32.500 -0.002 0.000 0.753 184 K HN 0.392 nan 8.250 nan 0.000 0.466 185 E N 0.819 121.025 120.200 0.010 0.000 2.472 185 E HA 0.156 4.506 4.350 0.000 0.000 0.196 185 E C 0.276 176.889 176.600 0.022 0.000 1.033 185 E CA 0.164 56.569 56.400 0.008 0.000 0.886 185 E CB 0.545 30.247 29.700 0.004 0.000 0.944 185 E HN 0.404 nan 8.360 nan 0.000 0.492 186 A N 3.198 126.042 122.820 0.041 0.000 2.462 186 A HA 0.301 4.621 4.320 0.000 0.000 0.243 186 A C -2.246 175.379 177.584 0.068 0.000 1.076 186 A CA -0.986 51.093 52.037 0.069 0.000 0.773 186 A CB -0.235 18.834 19.000 0.115 0.000 1.010 186 A HN -0.140 nan 8.150 nan 0.000 0.493 187 P HA 0.269 nan 4.420 nan 0.000 0.271 187 P C 0.089 177.445 177.300 0.095 0.000 1.216 187 P CA 0.106 63.253 63.100 0.078 0.000 0.771 187 P CB 0.893 32.646 31.700 0.089 0.000 0.864 188 T N -0.835 113.770 114.554 0.084 0.000 2.940 188 T HA 0.256 4.606 4.350 0.000 0.000 0.288 188 T C 0.857 175.659 174.700 0.170 0.000 1.045 188 T CA -0.593 61.569 62.100 0.104 0.000 1.018 188 T CB 0.537 69.442 68.868 0.062 0.000 1.151 188 T HN 0.431 nan 8.240 nan 0.000 0.529 189 Y N 1.061 121.385 120.300 0.039 0.000 2.139 189 Y HA 0.044 4.594 4.550 0.000 0.000 0.282 189 Y C 0.150 176.112 175.900 0.104 0.000 1.179 189 Y CA 0.805 58.944 58.100 0.066 0.000 1.161 189 Y CB 0.128 38.614 38.460 0.042 0.000 0.970 189 Y HN 0.383 nan 8.280 nan 0.000 0.511 190 V N 2.018 121.912 119.914 -0.033 0.000 2.524 190 V HA 0.219 4.339 4.120 0.000 0.000 0.297 190 V C -0.909 175.175 176.094 -0.017 0.000 1.035 190 V CA -0.964 61.295 62.300 -0.068 0.000 0.867 190 V CB 1.610 33.312 31.823 -0.200 0.000 1.004 190 V HN 0.192 nan 8.190 nan 0.000 0.426 191 D N 2.168 122.575 120.400 0.012 0.000 3.318 191 D HA 0.618 5.258 4.640 0.000 0.000 0.210 191 D C 0.979 177.120 176.300 -0.265 0.000 1.157 191 D CA 0.916 54.861 54.000 -0.092 0.000 1.234 191 D CB 0.441 41.213 40.800 -0.046 0.000 1.003 191 D HN 0.871 nan 8.370 nan 0.000 0.316 192 G N 0.746 109.378 108.800 -0.280 0.000 2.601 192 G HA2 -0.282 3.678 3.960 0.000 0.000 0.261 192 G HA3 -0.282 3.678 3.960 0.000 0.000 0.261 192 G C 0.826 175.181 174.900 -0.909 0.000 1.289 192 G CA 0.464 45.212 45.100 -0.587 0.000 0.920 192 G HN 0.349 nan 8.290 nan 0.000 0.571 193 E N 1.197 120.585 120.200 -1.353 0.000 2.031 193 E HA 0.220 4.570 4.350 0.000 0.000 0.193 193 E C 1.628 177.581 176.600 -1.078 0.000 0.994 193 E CA 2.252 58.079 56.400 -0.956 0.000 0.800 193 E CB -0.823 28.529 29.700 -0.580 0.000 0.752 193 E HN 2.217 nan 8.360 nan 0.000 0.447 194 G N -0.063 107.520 108.800 -2.027 0.000 2.692 194 G HA2 -0.214 3.746 3.960 0.000 0.000 0.686 194 G HA3 -0.214 3.746 3.960 0.000 0.000 0.686 194 G C -0.542 174.039 174.900 -0.533 0.000 1.243 194 G CA -0.350 44.040 45.100 -1.184 0.000 0.782 194 G HN 0.103 nan 8.290 nan 0.000 0.625 195 F N 1.140 121.137 119.950 0.079 0.000 2.429 195 F HA 0.400 4.927 4.527 0.000 0.000 0.348 195 F C 1.913 177.731 175.800 0.030 0.000 1.109 195 F CA -0.201 57.889 58.000 0.151 0.000 1.232 195 F CB 1.382 40.472 39.000 0.151 0.000 1.157 195 F HN 0.522 nan 8.300 nan 0.000 0.564 196 K N 0.138 120.676 120.400 0.230 0.000 2.167 196 K HA 0.000 4.320 4.320 0.000 0.000 0.203 196 K C 0.581 177.232 176.600 0.086 0.000 1.052 196 K CA 1.117 57.469 56.287 0.108 0.000 0.956 196 K CB -0.010 32.539 32.500 0.082 0.000 0.735 196 K HN 0.751 nan 8.250 nan 0.000 0.451 197 T N -3.751 110.862 114.554 0.099 0.000 2.901 197 T HA 0.252 4.602 4.350 0.000 0.000 0.293 197 T C 1.026 175.739 174.700 0.022 0.000 1.084 197 T CA -0.984 61.143 62.100 0.045 0.000 1.008 197 T CB 1.796 70.678 68.868 0.023 0.000 1.170 197 T HN -0.240 nan 8.240 nan 0.000 0.509 198 V N 1.189 121.101 119.914 -0.003 0.000 2.515 198 V HA -0.114 4.006 4.120 0.000 0.000 0.250 198 V C 2.291 178.344 176.094 -0.070 0.000 1.058 198 V CA 1.880 64.161 62.300 -0.032 0.000 1.064 198 V CB -0.754 31.053 31.823 -0.026 0.000 0.675 198 V HN 0.887 nan 8.190 nan 0.000 0.461 199 D N 0.861 121.228 120.400 -0.055 0.000 2.149 199 D HA -0.189 4.451 4.640 0.000 0.000 0.198 199 D C 1.947 178.175 176.300 -0.120 0.000 0.990 199 D CA 1.737 55.695 54.000 -0.069 0.000 0.839 199 D CB -0.081 40.694 40.800 -0.041 0.000 0.948 199 D HN 0.759 nan 8.370 nan 0.000 0.460 200 E N 0.688 120.802 120.200 -0.143 0.000 2.474 200 E HA 0.039 4.389 4.350 0.000 0.000 0.195 200 E C 1.117 177.299 176.600 -0.696 0.000 1.039 200 E CA -0.234 56.009 56.400 -0.262 0.000 0.881 200 E CB -0.211 29.428 29.700 -0.102 0.000 0.970 200 E HN 0.240 nan 8.360 nan 0.000 0.486 201 C N 0.186 119.139 119.300 -0.579 0.000 2.563 201 C HA 0.456 4.916 4.460 0.000 0.000 0.358 201 C C 0.892 175.505 174.990 -0.629 0.000 1.336 201 C CA -1.003 57.534 59.018 -0.801 0.000 2.454 201 C CB 0.639 28.252 27.740 -0.211 0.000 2.448 201 C HN 0.108 nan 8.230 nan 0.000 0.670 202 V N 3.209 122.846 119.914 -0.461 0.000 2.555 202 V HA 0.271 4.391 4.120 0.000 0.000 0.286 202 V C 0.301 176.284 176.094 -0.184 0.000 1.044 202 V CA 0.484 62.632 62.300 -0.252 0.000 1.026 202 V CB 0.556 32.271 31.823 -0.180 0.000 0.981 202 V HN 0.871 nan 8.190 nan 0.000 0.480 203 K N 4.810 125.136 120.400 -0.125 0.000 2.159 203 K HA 0.780 5.100 4.320 0.000 0.000 0.266 203 K C -0.794 175.785 176.600 -0.034 0.000 0.975 203 K CA -0.167 56.073 56.287 -0.078 0.000 0.865 203 K CB 1.381 33.849 32.500 -0.055 0.000 1.087 203 K HN 0.509 nan 8.250 nan 0.000 0.446 204 L N 0.445 121.660 121.223 -0.014 0.000 2.303 204 L HA 0.572 4.912 4.340 0.000 0.000 0.256 204 L C -0.648 176.331 176.870 0.183 0.000 1.034 204 L CA -0.963 53.919 54.840 0.070 0.000 0.832 204 L CB 2.075 44.096 42.059 -0.063 0.000 1.403 204 L HN 0.533 nan 8.230 nan 0.000 0.419 205 E N 1.257 121.633 120.200 0.294 0.000 2.244 205 E HA 0.302 4.652 4.350 0.000 0.000 0.260 205 E C -1.400 175.367 176.600 0.278 0.000 0.884 205 E CA -0.610 55.937 56.400 0.245 0.000 0.777 205 E CB 1.931 31.720 29.700 0.148 0.000 1.197 205 E HN 0.524 nan 8.360 nan 0.000 0.416 206 L N 5.806 127.131 121.223 0.170 0.000 2.600 206 L HA 0.078 4.418 4.340 0.000 0.000 0.278 206 L C 0.881 177.709 176.870 -0.071 0.000 1.139 206 L CA 0.109 54.828 54.840 -0.202 0.000 0.933 206 L CB 0.247 42.202 42.059 -0.173 0.000 1.266 206 L HN 0.581 nan 8.230 nan 0.000 0.471 207 K N 2.850 123.199 120.400 -0.084 0.000 2.202 207 K HA 0.143 4.464 4.320 0.000 0.000 0.201 207 K C 0.217 176.815 176.600 -0.005 0.000 1.051 207 K CA 0.447 56.733 56.287 -0.002 0.000 0.977 207 K CB 0.170 32.691 32.500 0.036 0.000 0.792 207 K HN 0.546 nan 8.250 nan 0.000 0.469 208 N N -1.216 117.473 118.700 -0.020 0.000 2.823 208 N HA 0.391 5.131 4.740 0.000 0.000 0.251 208 N C -1.948 173.604 175.510 0.069 0.000 1.392 208 N CA -0.733 52.312 53.050 -0.009 0.000 0.864 208 N CB 1.471 39.982 38.487 0.041 0.000 1.481 208 N HN -0.084 nan 8.380 nan 0.000 0.508 209 F N -0.441 119.503 119.950 -0.010 0.000 2.725 209 F HA 0.693 5.220 4.527 -0.000 0.000 0.309 209 F C -1.985 173.833 175.800 0.031 0.000 1.132 209 F CA -1.028 56.885 58.000 -0.145 0.000 0.957 209 F CB 0.696 39.587 39.000 -0.182 0.000 1.286 209 F HN 0.454 nan 8.300 nan 0.000 0.440 210 Y N -0.381 120.011 120.300 0.153 0.000 2.638 210 Y HA 0.594 5.144 4.550 0.000 0.000 0.334 210 Y C -1.269 174.695 175.900 0.107 0.000 1.182 210 Y CA -2.145 56.001 58.100 0.076 0.000 1.102 210 Y CB 0.883 39.333 38.460 -0.018 0.000 1.343 210 Y HN 0.944 nan 8.280 nan 0.000 0.463 211 R N 2.036 122.683 120.500 0.245 0.000 2.641 211 R HA 0.678 5.018 4.340 0.000 0.000 0.269 211 R C -1.532 174.930 176.300 0.270 0.000 1.074 211 R CA -0.682 55.522 56.100 0.173 0.000 1.133 211 R CB 1.202 31.577 30.300 0.125 0.000 1.029 211 R HN 0.746 nan 8.270 nan 0.000 0.488 212 L N 1.239 122.605 121.223 0.238 0.000 2.482 212 L HA 0.411 4.751 4.340 0.000 0.000 0.269 212 L C 0.283 177.297 176.870 0.239 0.000 0.967 212 L CA 0.923 55.924 54.840 0.268 0.000 0.851 212 L CB 1.604 43.862 42.059 0.333 0.000 1.242 212 L HN 1.066 nan 8.230 nan 0.000 0.404 213 G N 4.111 113.002 108.800 0.153 0.000 2.566 213 G HA2 -0.339 3.621 3.960 0.000 0.000 0.280 213 G HA3 -0.339 3.621 3.960 0.000 0.000 0.280 213 G C 0.511 175.489 174.900 0.131 0.000 1.225 213 G CA 0.590 45.765 45.100 0.124 0.000 0.966 213 G HN 1.039 nan 8.290 nan 0.000 0.560 214 E N 0.754 121.036 120.200 0.137 0.000 2.502 214 E HA 0.383 4.733 4.350 0.000 0.000 0.194 214 E C 1.315 177.965 176.600 0.084 0.000 1.062 214 E CA 0.728 57.188 56.400 0.099 0.000 0.867 214 E CB 0.100 29.851 29.700 0.085 0.000 0.888 214 E HN 0.905 nan 8.360 nan 0.000 0.510 215 G N 1.128 110.012 108.800 0.140 0.000 2.857 215 G HA2 0.622 4.582 3.960 0.000 0.000 0.217 215 G HA3 0.622 4.582 3.960 0.000 0.000 0.217 215 G C -1.001 173.861 174.900 -0.065 0.000 1.357 215 G CA -0.757 44.306 45.100 -0.061 0.000 1.033 215 G HN 0.188 nan 8.290 nan 0.000 0.571 216 I N -1.096 119.314 120.570 -0.266 0.000 2.827 216 I HA 0.553 4.723 4.170 0.000 0.000 0.298 216 I C -1.383 174.588 176.117 -0.243 0.000 1.235 216 I CA -0.859 60.342 61.300 -0.165 0.000 1.021 216 I CB 2.307 40.230 38.000 -0.129 0.000 1.259 216 I HN 0.278 nan 8.210 nan 0.000 0.427 217 V N 7.221 126.963 119.914 -0.287 0.000 2.459 217 V HA 0.505 4.625 4.120 0.000 0.000 0.295 217 V C -0.323 175.571 176.094 -0.335 0.000 1.029 217 V CA -0.513 61.590 62.300 -0.328 0.000 0.874 217 V CB 1.656 33.170 31.823 -0.514 0.000 0.985 217 V HN 0.468 nan 8.190 nan 0.000 0.438 218 L N 4.586 125.718 121.223 -0.152 0.000 2.341 218 L HA 0.640 4.980 4.340 0.000 0.000 0.278 218 L C -0.320 176.504 176.870 -0.077 0.000 1.005 218 L CA -0.493 54.268 54.840 -0.132 0.000 0.818 218 L CB 2.052 44.092 42.059 -0.032 0.000 1.259 218 L HN 0.608 nan 8.230 nan 0.000 0.418 219 E N 3.226 123.314 120.200 -0.188 0.000 2.176 219 E HA 0.584 4.934 4.350 0.000 0.000 0.267 219 E C -1.492 175.016 176.600 -0.154 0.000 0.893 219 E CA -0.402 55.983 56.400 -0.025 0.000 0.761 219 E CB 2.092 31.824 29.700 0.054 0.000 1.133 219 E HN 0.262 nan 8.360 nan 0.000 0.409 220 F N 1.240 121.255 119.950 0.108 0.000 2.593 220 F HA 0.467 4.994 4.527 -0.000 0.000 0.320 220 F C 0.151 176.020 175.800 0.114 0.000 1.060 220 F CA -1.098 56.965 58.000 0.106 0.000 0.940 220 F CB 1.823 40.884 39.000 0.101 0.000 1.268 220 F HN 0.128 nan 8.300 nan 0.000 0.475 221 K N 1.196 121.789 120.400 0.322 0.000 2.270 221 K HA 0.670 4.990 4.320 0.000 0.000 0.255 221 K C -1.592 175.126 176.600 0.195 0.000 0.936 221 K CA -0.603 55.816 56.287 0.219 0.000 0.809 221 K CB 1.838 34.439 32.500 0.169 0.000 1.131 221 K HN 0.503 nan 8.250 nan 0.000 0.427 222 V N 4.723 124.727 119.914 0.149 0.000 2.461 222 V HA 0.153 4.273 4.120 0.000 0.000 0.275 222 V C -0.082 176.060 176.094 0.081 0.000 1.047 222 V CA -0.441 61.928 62.300 0.116 0.000 0.955 222 V CB 1.051 32.947 31.823 0.122 0.000 0.988 222 V HN 0.707 nan 8.190 nan 0.000 0.471 223 K N 4.841 125.277 120.400 0.060 0.000 2.219 223 K HA 0.412 4.732 4.320 0.000 0.000 0.280 223 K C 0.436 177.048 176.600 0.018 0.000 1.104 223 K CA -0.212 56.099 56.287 0.040 0.000 0.925 223 K CB 0.581 33.099 32.500 0.031 0.000 1.261 223 K HN 0.746 nan 8.250 nan 0.000 0.445 224 K N 0.000 120.412 120.400 0.020 0.000 2.780 224 K HA 0.000 4.320 4.320 0.000 0.000 0.191 224 K CA 0.000 56.290 56.287 0.005 0.000 0.838 224 K CB 0.000 32.504 32.500 0.007 0.000 1.064 224 K HN 0.000 nan 8.250 nan 0.000 0.543