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 2p5r_1_A DATA FIRST_RESID 6 DATA SEQUENCE SKNPESVHDF TVKDAKENDV DLSIFKGKVL LIVNVASKcG MTNSNYAEMN DATA SEQUENCE QLYEKYKDQG LEILAFPCNQ FGEEEPGTND QITDFVcTRF KSEFPIFDKI DATA SEQUENCE DVNGENASPL YRFLKLGKWG IFGDDIQWNF AKFLVNKDGQ VVDRYYPTTS DATA SEQUENCE PLSLERDIKQ LLEI 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 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.551 174.600 -0.081 0.000 1.055 6 S CA 0.000 58.164 58.200 -0.060 0.000 1.107 6 S CB 0.000 63.160 63.200 -0.067 0.000 0.593 7 K N 2.008 122.369 120.400 -0.065 0.000 2.015 7 K HA -0.072 4.241 4.320 -0.012 0.000 0.216 7 K C 0.293 176.838 176.600 -0.092 0.000 1.052 7 K CA 1.552 57.796 56.287 -0.071 0.000 0.937 7 K CB -0.583 31.890 32.500 -0.046 0.000 0.719 7 K HN 0.512 nan 8.250 nan 0.000 0.446 8 N N 2.195 120.851 118.700 -0.072 0.000 2.470 8 N HA 0.109 4.842 4.740 -0.012 0.000 0.268 8 N C -2.528 172.910 175.510 -0.120 0.000 1.136 8 N CA -1.294 51.714 53.050 -0.070 0.000 0.961 8 N CB 0.883 39.355 38.487 -0.027 0.000 1.067 8 N HN 0.180 nan 8.380 nan 0.000 0.468 9 P HA -0.005 nan 4.420 nan 0.000 0.263 9 P C -0.614 176.550 177.300 -0.227 0.000 1.195 9 P CA 0.412 63.278 63.100 -0.389 0.000 0.762 9 P CB 0.805 32.100 31.700 -0.674 0.000 0.799 10 E N 0.994 121.048 120.200 -0.243 0.000 2.389 10 E HA 0.061 4.404 4.350 -0.012 0.000 0.199 10 E C 0.726 177.302 176.600 -0.039 0.000 0.978 10 E CA 0.172 56.540 56.400 -0.053 0.000 0.912 10 E CB 0.441 30.115 29.700 -0.044 0.000 0.907 10 E HN 0.614 nan 8.360 nan 0.000 0.494 11 S N -1.289 114.178 115.700 -0.389 0.000 2.656 11 S HA 0.223 4.686 4.470 -0.012 0.000 0.273 11 S C 0.689 174.964 174.600 -0.541 0.000 1.168 11 S CA -0.768 57.227 58.200 -0.343 0.000 0.817 11 S CB 1.519 64.598 63.200 -0.202 0.000 1.146 11 S HN -0.142 nan 8.310 nan 0.000 0.475 12 V N 1.305 121.089 119.914 -0.216 0.000 2.720 12 V HA -0.134 3.979 4.120 -0.012 0.000 0.256 12 V C 2.146 178.313 176.094 0.121 0.000 1.082 12 V CA 2.157 64.465 62.300 0.014 0.000 1.101 12 V CB -1.451 30.387 31.823 0.024 0.000 0.693 12 V HN 0.943 nan 8.190 nan 0.000 0.479 13 H N -0.811 118.266 119.070 0.011 0.000 2.524 13 H HA -0.059 4.490 4.556 -0.013 0.000 0.282 13 H C 1.181 176.450 175.328 -0.099 0.000 1.016 13 H CA 0.679 56.730 56.048 0.006 0.000 1.270 13 H CB 0.191 29.954 29.762 0.002 0.000 1.394 13 H HN 0.419 nan 8.280 nan 0.000 0.568 14 D N 0.279 120.569 120.400 -0.184 0.000 2.325 14 D HA 0.037 4.670 4.640 -0.012 0.000 0.234 14 D C -0.523 175.370 176.300 -0.677 0.000 1.122 14 D CA 0.435 54.177 54.000 -0.430 0.000 0.850 14 D CB -0.062 40.383 40.800 -0.593 0.000 0.921 14 D HN 0.220 nan 8.370 nan 0.000 0.513 15 F N -0.284 119.609 119.950 -0.095 0.000 2.546 15 F HA 0.337 4.856 4.527 -0.012 0.000 0.320 15 F C 0.633 176.430 175.800 -0.005 0.000 1.076 15 F CA -0.707 57.250 58.000 -0.072 0.000 0.928 15 F CB 2.089 41.025 39.000 -0.106 0.000 1.189 15 F HN -0.455 nan 8.300 nan 0.000 0.465 16 T N 2.840 117.519 114.554 0.207 0.000 2.812 16 T HA 0.604 4.947 4.350 -0.012 0.000 0.282 16 T C -0.878 173.926 174.700 0.173 0.000 0.990 16 T CA -0.642 61.551 62.100 0.156 0.000 0.960 16 T CB 1.290 70.214 68.868 0.094 0.000 0.948 16 T HN 0.508 nan 8.240 nan 0.000 0.438 17 V N 0.868 120.897 119.914 0.192 0.000 2.960 17 V HA 0.751 4.864 4.120 -0.012 0.000 0.315 17 V C -0.688 175.573 176.094 0.278 0.000 1.087 17 V CA -1.235 61.193 62.300 0.212 0.000 0.982 17 V CB 1.930 33.886 31.823 0.221 0.000 1.039 17 V HN 0.531 nan 8.190 nan 0.000 0.437 18 K N 2.391 122.962 120.400 0.285 0.000 2.174 18 K HA 0.382 4.695 4.320 -0.012 0.000 0.275 18 K C -0.556 176.300 176.600 0.427 0.000 1.015 18 K CA -0.211 56.244 56.287 0.281 0.000 0.933 18 K CB 1.421 34.039 32.500 0.196 0.000 1.025 18 K HN 1.068 nan 8.250 nan 0.000 0.463 19 D N -0.021 120.568 120.400 0.315 0.000 2.478 19 D HA 0.215 4.848 4.640 -0.012 0.000 0.263 19 D C 0.931 177.274 176.300 0.073 0.000 1.153 19 D CA -0.610 53.486 54.000 0.160 0.000 1.038 19 D CB 0.342 41.093 40.800 -0.081 0.000 1.120 19 D HN 0.320 nan 8.370 nan 0.000 0.564 20 A N 0.113 122.911 122.820 -0.038 0.000 1.997 20 A HA -0.236 4.077 4.320 -0.012 0.000 0.221 20 A C 1.548 179.144 177.584 0.020 0.000 1.172 20 A CA 1.958 54.003 52.037 0.014 0.000 0.645 20 A CB -0.815 18.174 19.000 -0.018 0.000 0.813 20 A HN 0.627 nan 8.150 nan 0.000 0.454 21 K N -0.482 119.922 120.400 0.007 0.000 2.570 21 K HA 0.229 4.542 4.320 -0.012 0.000 0.210 21 K C -0.529 176.092 176.600 0.034 0.000 1.048 21 K CA 0.365 56.660 56.287 0.014 0.000 1.167 21 K CB -0.220 32.279 32.500 -0.001 0.000 0.892 21 K HN 0.508 nan 8.250 nan 0.000 0.480 22 E N 0.985 121.221 120.200 0.059 0.000 2.360 22 E HA -0.208 4.135 4.350 -0.012 0.000 0.238 22 E C -1.155 175.487 176.600 0.070 0.000 1.186 22 E CA 0.397 56.841 56.400 0.073 0.000 0.719 22 E CB -1.427 28.306 29.700 0.056 0.000 1.236 22 E HN 0.593 nan 8.360 nan 0.000 0.386 23 N N 1.421 120.168 118.700 0.077 0.000 2.417 23 N HA 0.123 4.856 4.740 -0.012 0.000 0.274 23 N C -0.834 174.739 175.510 0.106 0.000 0.987 23 N CA -0.971 52.121 53.050 0.071 0.000 0.912 23 N CB 1.020 39.538 38.487 0.051 0.000 1.177 23 N HN 0.012 nan 8.380 nan 0.000 0.490 24 D N 1.509 121.966 120.400 0.095 0.000 2.488 24 D HA 0.025 4.658 4.640 -0.012 0.000 0.238 24 D C -0.348 176.028 176.300 0.128 0.000 1.138 24 D CA 0.608 54.676 54.000 0.114 0.000 0.873 24 D CB 1.305 42.154 40.800 0.081 0.000 1.183 24 D HN 0.042 nan 8.370 nan 0.000 0.458 25 V N 3.259 123.280 119.914 0.178 0.000 2.482 25 V HA 0.062 4.175 4.120 -0.012 0.000 0.295 25 V C -0.046 176.143 176.094 0.158 0.000 1.026 25 V CA -0.918 61.497 62.300 0.191 0.000 0.856 25 V CB 1.985 34.033 31.823 0.374 0.000 1.001 25 V HN 0.440 nan 8.190 nan 0.000 0.424 26 D N 4.297 124.740 120.400 0.071 0.000 2.317 26 D HA 0.208 4.841 4.640 -0.012 0.000 0.252 26 D C 1.111 177.437 176.300 0.043 0.000 1.174 26 D CA -0.206 53.824 54.000 0.050 0.000 0.866 26 D CB 1.668 42.464 40.800 -0.006 0.000 1.127 26 D HN 0.465 nan 8.370 nan 0.000 0.467 27 L N 2.891 124.210 121.223 0.159 0.000 2.549 27 L HA -0.136 4.197 4.340 -0.012 0.000 0.230 27 L C 2.199 179.153 176.870 0.139 0.000 1.162 27 L CA 0.278 55.298 54.840 0.300 0.000 0.834 27 L CB -0.325 41.968 42.059 0.390 0.000 0.947 27 L HN 0.326 nan 8.230 nan 0.000 0.452 28 S N 0.870 116.554 115.700 -0.028 0.000 2.419 28 S HA -0.129 4.334 4.470 -0.012 0.000 0.233 28 S C 1.834 176.266 174.600 -0.279 0.000 1.016 28 S CA 1.164 59.245 58.200 -0.197 0.000 0.974 28 S CB -0.256 62.872 63.200 -0.119 0.000 0.786 28 S HN 0.602 nan 8.310 nan 0.000 0.492 29 I N -2.171 118.204 120.570 -0.325 0.000 3.241 29 I HA 0.032 4.195 4.170 -0.012 0.000 0.280 29 I C 0.788 176.615 176.117 -0.484 0.000 1.320 29 I CA 1.252 62.300 61.300 -0.420 0.000 1.413 29 I CB -0.527 37.163 38.000 -0.517 0.000 1.060 29 I HN 0.129 nan 8.210 nan 0.000 0.500 30 F N 1.149 121.060 119.950 -0.064 0.000 2.678 30 F HA 0.344 4.864 4.527 -0.011 0.000 0.305 30 F C 1.272 177.024 175.800 -0.081 0.000 1.090 30 F CA -0.660 57.335 58.000 -0.009 0.000 1.272 30 F CB 0.230 39.285 39.000 0.092 0.000 1.060 30 F HN -0.109 nan 8.300 nan 0.000 0.576 31 K N 0.760 121.021 120.400 -0.231 0.000 2.436 31 K HA 0.253 4.566 4.320 -0.012 0.000 0.275 31 K C 1.191 177.801 176.600 0.017 0.000 0.999 31 K CA 1.112 57.234 56.287 -0.275 0.000 0.980 31 K CB 0.426 32.685 32.500 -0.402 0.000 0.919 31 K HN 0.384 nan 8.250 nan 0.000 0.484 32 G N 2.665 111.532 108.800 0.110 0.000 2.157 32 G HA2 -0.249 3.705 3.960 -0.012 0.000 0.248 32 G HA3 -0.249 3.705 3.960 -0.012 0.000 0.248 32 G C -0.338 174.637 174.900 0.125 0.000 0.979 32 G CA 0.274 45.435 45.100 0.102 0.000 0.650 32 G HN 0.566 nan 8.290 nan 0.000 0.529 33 K N -0.374 120.126 120.400 0.167 0.000 2.426 33 K HA 0.631 4.944 4.320 -0.012 0.000 0.251 33 K C -0.202 176.491 176.600 0.155 0.000 0.941 33 K CA -0.900 55.488 56.287 0.168 0.000 0.808 33 K CB 3.011 35.641 32.500 0.218 0.000 1.265 33 K HN 0.019 nan 8.250 nan 0.000 0.432 34 V N 3.678 123.658 119.914 0.110 0.000 2.530 34 V HA 0.218 4.331 4.120 -0.012 0.000 0.282 34 V C -0.521 175.602 176.094 0.048 0.000 1.048 34 V CA -0.553 61.792 62.300 0.076 0.000 0.997 34 V CB 0.775 32.623 31.823 0.042 0.000 0.987 34 V HN 0.466 nan 8.190 nan 0.000 0.477 35 L N 5.584 126.826 121.223 0.032 0.000 2.329 35 L HA 0.541 4.874 4.340 -0.012 0.000 0.279 35 L C -0.490 176.362 176.870 -0.030 0.000 1.014 35 L CA -0.354 54.470 54.840 -0.027 0.000 0.814 35 L CB 1.556 43.592 42.059 -0.038 0.000 1.257 35 L HN 0.512 nan 8.230 nan 0.000 0.424 36 L N 5.279 126.457 121.223 -0.075 0.000 2.295 36 L HA 0.564 4.897 4.340 -0.012 0.000 0.281 36 L C -0.729 176.098 176.870 -0.071 0.000 1.018 36 L CA -0.006 54.788 54.840 -0.077 0.000 0.841 36 L CB 0.442 42.414 42.059 -0.144 0.000 1.218 36 L HN 0.414 nan 8.230 nan 0.000 0.424 37 I N 5.957 126.538 120.570 0.019 0.000 2.304 37 I HA 0.425 4.588 4.170 -0.012 0.000 0.291 37 I C -0.642 175.576 176.117 0.169 0.000 1.018 37 I CA -0.644 60.709 61.300 0.088 0.000 1.260 37 I CB 1.448 39.461 38.000 0.022 0.000 1.390 37 I HN 0.268 nan 8.210 nan 0.000 0.475 38 V N 6.342 126.349 119.914 0.155 0.000 2.588 38 V HA 0.318 4.431 4.120 -0.012 0.000 0.304 38 V C -0.301 175.899 176.094 0.177 0.000 1.042 38 V CA -0.916 61.460 62.300 0.127 0.000 0.877 38 V CB 2.081 33.885 31.823 -0.033 0.000 0.996 38 V HN 0.781 nan 8.190 nan 0.000 0.425 39 N N 4.334 123.108 118.700 0.122 0.000 2.434 39 N HA 0.498 5.232 4.740 -0.012 0.000 0.272 39 N C -0.542 174.784 175.510 -0.306 0.000 1.040 39 N CA -0.329 52.723 53.050 0.002 0.000 0.956 39 N CB 2.294 40.753 38.487 -0.048 0.000 1.108 39 N HN 0.539 nan 8.380 nan 0.000 0.481 40 V N -1.306 118.420 119.914 -0.314 0.000 2.994 40 V HA 0.876 4.989 4.120 -0.012 0.000 0.318 40 V C 0.569 176.394 176.094 -0.449 0.000 1.085 40 V CA -1.344 60.580 62.300 -0.626 0.000 0.998 40 V CB 0.904 32.562 31.823 -0.274 0.000 1.063 40 V HN 0.863 nan 8.190 nan 0.000 0.447 41 A N 1.248 123.789 122.820 -0.464 0.000 2.466 41 A HA 0.431 4.744 4.320 -0.012 0.000 0.238 41 A C 1.410 179.048 177.584 0.089 0.000 1.074 41 A CA 0.629 52.596 52.037 -0.116 0.000 0.774 41 A CB 0.506 19.549 19.000 0.070 0.000 1.015 41 A HN 1.344 nan 8.150 nan 0.000 0.498 42 S N 0.317 116.111 115.700 0.156 0.000 2.446 42 S HA -0.017 4.446 4.470 -0.012 0.000 0.225 42 S C 1.078 175.911 174.600 0.388 0.000 1.016 42 S CA 0.873 59.251 58.200 0.298 0.000 0.943 42 S CB -0.465 62.856 63.200 0.201 0.000 0.786 42 S HN 0.793 nan 8.310 nan 0.000 0.508 43 K N 0.420 120.990 120.400 0.283 0.000 2.187 43 K HA 0.237 4.550 4.320 -0.012 0.000 0.247 43 K C -0.271 176.506 176.600 0.295 0.000 1.019 43 K CA -0.538 55.877 56.287 0.214 0.000 0.893 43 K CB -0.050 32.545 32.500 0.158 0.000 1.025 43 K HN 0.080 nan 8.250 nan 0.000 0.500 44 c N 0.301 118.982 118.600 0.135 0.000 2.534 44 c HA 0.670 5.233 4.570 -0.012 0.000 0.385 44 c C 0.575 174.752 174.090 0.145 0.000 1.264 44 c CA 0.776 57.177 56.329 0.120 0.000 2.342 44 c CB -0.166 42.326 42.510 -0.029 0.000 2.564 44 c HN 0.952 nan 8.230 nan 0.000 0.603 45 G N 3.919 112.793 108.800 0.123 0.000 3.220 45 G HA2 0.005 3.958 3.960 -0.012 0.000 0.636 45 G HA3 0.005 3.958 3.960 -0.012 0.000 0.636 45 G C -0.568 174.285 174.900 -0.078 0.000 1.226 45 G CA -0.779 44.345 45.100 0.040 0.000 1.177 45 G HN 0.542 nan 8.290 nan 0.000 0.527 46 M N 3.291 122.755 119.600 -0.228 0.000 2.853 46 M HA 0.123 4.596 4.480 -0.012 0.000 0.274 46 M C 2.022 178.262 176.300 -0.101 0.000 1.289 46 M CA 0.734 55.706 55.300 -0.548 0.000 1.031 46 M CB -0.656 31.624 32.600 -0.534 0.000 1.352 46 M HN 0.824 nan 8.290 nan 0.000 0.485 47 T N -2.541 112.028 114.554 0.024 0.000 3.014 47 T HA -0.010 4.333 4.350 -0.012 0.000 0.263 47 T C 1.017 175.788 174.700 0.118 0.000 1.078 47 T CA 0.187 62.330 62.100 0.073 0.000 1.135 47 T CB -0.043 68.863 68.868 0.064 0.000 0.895 47 T HN 0.415 nan 8.240 nan 0.000 0.480 48 N N 2.165 120.981 118.700 0.194 0.000 2.412 48 N HA -0.047 4.686 4.740 -0.012 0.000 0.254 48 N C 1.427 176.952 175.510 0.026 0.000 1.232 48 N CA 0.735 53.837 53.050 0.088 0.000 0.880 48 N CB 1.262 39.766 38.487 0.029 0.000 1.076 48 N HN 0.504 nan 8.380 nan 0.000 0.458 49 S N 3.342 119.000 115.700 -0.070 0.000 2.400 49 S HA -0.153 4.310 4.470 -0.012 0.000 0.232 49 S C 1.477 175.999 174.600 -0.131 0.000 1.025 49 S CA 0.708 58.867 58.200 -0.067 0.000 0.993 49 S CB -0.203 62.956 63.200 -0.070 0.000 0.808 49 S HN 0.637 nan 8.310 nan 0.000 0.478 50 N N 1.248 119.740 118.700 -0.347 0.000 2.091 50 N HA -0.151 4.582 4.740 -0.012 0.000 0.193 50 N C 1.511 176.861 175.510 -0.266 0.000 1.021 50 N CA 1.864 54.650 53.050 -0.439 0.000 0.862 50 N CB -0.483 37.438 38.487 -0.943 0.000 1.018 50 N HN 0.579 nan 8.380 nan 0.000 0.429 51 Y N 1.299 121.555 120.300 -0.073 0.000 2.128 51 Y HA -0.208 4.335 4.550 -0.013 0.000 0.284 51 Y C 2.607 178.578 175.900 0.117 0.000 1.154 51 Y CA 1.465 59.629 58.100 0.106 0.000 1.149 51 Y CB -0.521 38.002 38.460 0.104 0.000 0.976 51 Y HN 0.076 nan 8.280 nan 0.000 0.505 52 A N 0.233 123.174 122.820 0.201 0.000 1.902 52 A HA -0.222 4.091 4.320 -0.012 0.000 0.217 52 A C 2.045 179.692 177.584 0.104 0.000 1.181 52 A CA 1.953 54.073 52.037 0.138 0.000 0.623 52 A CB -0.607 18.444 19.000 0.085 0.000 0.818 52 A HN 0.550 nan 8.150 nan 0.000 0.443 53 E N -0.608 119.620 120.200 0.046 0.000 2.072 53 E HA -0.160 4.183 4.350 -0.012 0.000 0.191 53 E C 2.091 178.709 176.600 0.029 0.000 0.985 53 E CA 1.357 57.767 56.400 0.017 0.000 0.801 53 E CB -0.303 29.372 29.700 -0.041 0.000 0.750 53 E HN 0.678 nan 8.360 nan 0.000 0.452 54 M N 0.650 120.257 119.600 0.012 0.000 2.175 54 M HA -0.135 4.338 4.480 -0.012 0.000 0.264 54 M C 1.870 178.270 176.300 0.167 0.000 1.063 54 M CA 1.238 56.513 55.300 -0.042 0.000 1.119 54 M CB -0.399 32.023 32.600 -0.297 0.000 1.377 54 M HN 0.111 nan 8.290 nan 0.000 0.415 55 N N -0.012 118.874 118.700 0.310 0.000 2.069 55 N HA -0.214 4.519 4.740 -0.012 0.000 0.191 55 N C 1.751 177.415 175.510 0.257 0.000 1.031 55 N CA 1.393 54.657 53.050 0.357 0.000 0.852 55 N CB -0.066 38.580 38.487 0.265 0.000 1.018 55 N HN 0.438 nan 8.380 nan 0.000 0.423 56 Q N 0.751 120.653 119.800 0.170 0.000 2.020 56 Q HA -0.126 4.207 4.340 -0.012 0.000 0.202 56 Q C 2.271 178.365 176.000 0.157 0.000 0.982 56 Q CA 1.012 56.891 55.803 0.126 0.000 0.838 56 Q CB -0.272 28.517 28.738 0.084 0.000 0.899 56 Q HN 0.403 nan 8.270 nan 0.000 0.423 57 L N -0.272 121.054 121.223 0.171 0.000 2.021 57 L HA -0.284 4.049 4.340 -0.012 0.000 0.215 57 L C 2.435 179.515 176.870 0.350 0.000 1.074 57 L CA 1.737 56.722 54.840 0.241 0.000 0.760 57 L CB -0.536 41.597 42.059 0.124 0.000 0.889 57 L HN 0.339 nan 8.230 nan 0.000 0.433 58 Y N 0.369 120.755 120.300 0.142 0.000 2.145 58 Y HA -0.353 4.191 4.550 -0.011 0.000 0.286 58 Y C 2.728 178.702 175.900 0.124 0.000 1.145 58 Y CA 1.478 59.671 58.100 0.155 0.000 1.148 58 Y CB 0.181 38.767 38.460 0.210 0.000 0.981 58 Y HN 0.173 nan 8.280 nan 0.000 0.507 59 E N 0.867 121.145 120.200 0.129 0.000 2.160 59 E HA -0.255 4.088 4.350 -0.012 0.000 0.195 59 E C 1.835 178.389 176.600 -0.076 0.000 0.991 59 E CA 1.476 57.866 56.400 -0.017 0.000 0.810 59 E CB -0.117 29.598 29.700 0.025 0.000 0.742 59 E HN 0.312 nan 8.360 nan 0.000 0.466 60 K N -1.681 118.679 120.400 -0.066 0.000 2.393 60 K HA -0.020 4.293 4.320 -0.012 0.000 0.193 60 K C 0.162 176.434 176.600 -0.546 0.000 1.026 60 K CA 0.438 56.551 56.287 -0.289 0.000 1.064 60 K CB 0.282 32.597 32.500 -0.310 0.000 0.833 60 K HN 0.190 nan 8.250 nan 0.000 0.521 61 Y N -0.496 119.810 120.300 0.011 0.000 2.648 61 Y HA 0.078 4.631 4.550 0.005 0.000 0.270 61 Y C 1.294 177.203 175.900 0.014 0.000 1.043 61 Y CA -0.508 57.608 58.100 0.027 0.000 1.238 61 Y CB 0.508 39.006 38.460 0.063 0.000 1.385 61 Y HN -0.048 nan 8.280 nan 0.000 0.569 62 K N 0.032 120.438 120.400 0.011 0.000 2.074 62 K HA -0.144 4.169 4.320 -0.012 0.000 0.209 62 K C -0.228 176.366 176.600 -0.010 0.000 1.048 62 K CA 2.111 58.325 56.287 -0.123 0.000 0.926 62 K CB -0.221 31.822 32.500 -0.762 0.000 0.713 62 K HN 0.067 nan 8.250 nan 0.000 0.444 63 D N 1.214 121.592 120.400 -0.037 0.000 3.110 63 D HA 0.099 4.732 4.640 -0.012 0.000 0.254 63 D C 0.041 176.362 176.300 0.035 0.000 1.283 63 D CA 0.176 54.174 54.000 -0.003 0.000 0.944 63 D CB 1.013 41.791 40.800 -0.037 0.000 1.066 63 D HN 0.404 nan 8.370 nan 0.000 0.496 64 Q N -1.229 118.625 119.800 0.091 0.000 1.719 64 Q HA 0.165 4.498 4.340 -0.012 0.000 0.171 64 Q C 0.906 176.990 176.000 0.139 0.000 0.727 64 Q CA 0.127 56.005 55.803 0.125 0.000 0.786 64 Q CB 1.781 30.636 28.738 0.196 0.000 1.209 64 Q HN 0.379 nan 8.270 nan 0.000 0.383 65 G N 1.337 110.222 108.800 0.141 0.000 2.227 65 G HA2 -0.149 3.804 3.960 -0.012 0.000 0.168 65 G HA3 -0.149 3.804 3.960 -0.012 0.000 0.168 65 G C -0.672 174.314 174.900 0.143 0.000 1.006 65 G CA -0.163 45.017 45.100 0.134 0.000 0.684 65 G HN 0.096 nan 8.290 nan 0.000 0.489 66 L N 1.297 122.626 121.223 0.176 0.000 2.289 66 L HA 0.938 5.271 4.340 -0.012 0.000 0.285 66 L C -0.325 176.689 176.870 0.241 0.000 1.049 66 L CA -1.134 53.806 54.840 0.168 0.000 0.804 66 L CB 1.636 43.801 42.059 0.177 0.000 1.195 66 L HN 0.143 nan 8.230 nan 0.000 0.428 67 E N 4.171 124.443 120.200 0.120 0.000 2.288 67 E HA 0.609 4.952 4.350 -0.012 0.000 0.268 67 E C -1.559 174.961 176.600 -0.133 0.000 0.885 67 E CA -0.357 56.074 56.400 0.051 0.000 0.767 67 E CB 1.536 31.178 29.700 -0.096 0.000 1.220 67 E HN 0.575 nan 8.360 nan 0.000 0.427 68 I N 4.221 124.634 120.570 -0.262 0.000 2.418 68 I HA 0.292 4.455 4.170 -0.012 0.000 0.287 68 I C -1.044 174.941 176.117 -0.220 0.000 1.008 68 I CA -0.994 60.101 61.300 -0.342 0.000 1.104 68 I CB 1.175 38.786 38.000 -0.649 0.000 1.264 68 I HN 0.309 nan 8.210 nan 0.000 0.438 69 L N 6.738 127.862 121.223 -0.165 0.000 2.301 69 L HA 0.562 4.895 4.340 -0.012 0.000 0.278 69 L C 0.313 177.115 176.870 -0.112 0.000 1.022 69 L CA -0.158 54.626 54.840 -0.093 0.000 0.854 69 L CB 1.293 43.233 42.059 -0.198 0.000 1.226 69 L HN 0.606 nan 8.230 nan 0.000 0.429 70 A N 3.659 126.450 122.820 -0.048 0.000 2.274 70 A HA 0.784 5.097 4.320 -0.012 0.000 0.309 70 A C -0.914 176.608 177.584 -0.104 0.000 1.226 70 A CA -0.217 51.822 52.037 0.002 0.000 0.853 70 A CB 0.069 19.177 19.000 0.181 0.000 1.146 70 A HN 0.428 nan 8.150 nan 0.000 0.518 71 F N 3.493 123.515 119.950 0.119 0.000 2.427 71 F HA 0.437 4.957 4.527 -0.012 0.000 0.348 71 F C -2.289 173.513 175.800 0.004 0.000 1.125 71 F CA -2.175 55.883 58.000 0.097 0.000 0.989 71 F CB 2.222 41.240 39.000 0.031 0.000 1.165 71 F HN 0.343 nan 8.300 nan 0.000 0.442 72 P HA 0.215 nan 4.420 nan 0.000 0.275 72 P C -0.991 176.363 177.300 0.090 0.000 1.227 72 P CA -0.298 62.876 63.100 0.123 0.000 0.781 72 P CB 1.018 32.891 31.700 0.287 0.000 0.906 73 C N 3.519 122.833 119.300 0.023 0.000 2.985 73 C HA 0.445 4.898 4.460 -0.012 0.000 0.332 73 C C -0.036 174.922 174.990 -0.053 0.000 1.164 73 C CA -0.498 58.497 59.018 -0.038 0.000 1.347 73 C CB 1.014 28.703 27.740 -0.084 0.000 1.764 73 C HN 0.760 nan 8.230 nan 0.000 0.489 74 N N 3.260 121.893 118.700 -0.113 0.000 2.328 74 N HA 0.074 4.807 4.740 -0.012 0.000 0.247 74 N C 0.424 175.757 175.510 -0.295 0.000 1.165 74 N CA -0.165 52.808 53.050 -0.129 0.000 0.873 74 N CB 0.236 38.691 38.487 -0.053 0.000 1.125 74 N HN 0.880 nan 8.380 nan 0.000 0.513 75 Q N -0.245 119.258 119.800 -0.494 0.000 2.432 75 Q HA 0.173 4.506 4.340 -0.012 0.000 0.205 75 Q C -0.654 174.778 176.000 -0.947 0.000 0.945 75 Q CA 0.649 56.003 55.803 -0.747 0.000 0.924 75 Q CB 0.158 28.333 28.738 -0.939 0.000 1.016 75 Q HN 0.353 nan 8.270 nan 0.000 0.503 76 F N -0.024 119.699 119.950 -0.378 0.000 2.402 76 F HA 0.416 4.937 4.527 -0.010 0.000 0.355 76 F C 1.016 176.474 175.800 -0.570 0.000 1.123 76 F CA -0.779 56.797 58.000 -0.706 0.000 1.021 76 F CB 1.571 39.737 39.000 -1.390 0.000 1.160 76 F HN -0.008 nan 8.300 nan 0.000 0.451 77 G N 2.493 111.242 108.800 -0.085 0.000 2.366 77 G HA2 -0.372 3.581 3.960 -0.012 0.000 0.299 77 G HA3 -0.372 3.581 3.960 -0.012 0.000 0.299 77 G C 0.835 175.791 174.900 0.093 0.000 1.020 77 G CA 0.714 45.907 45.100 0.154 0.000 1.026 77 G HN 0.882 nan 8.290 nan 0.000 0.512 78 E N -0.549 119.678 120.200 0.046 0.000 2.463 78 E HA -0.014 4.329 4.350 -0.012 0.000 0.201 78 E C 1.566 178.272 176.600 0.177 0.000 1.045 78 E CA 1.374 57.839 56.400 0.109 0.000 0.872 78 E CB 0.107 29.815 29.700 0.013 0.000 0.797 78 E HN 0.493 nan 8.360 nan 0.000 0.538 79 E N 0.344 120.629 120.200 0.141 0.000 2.419 79 E HA -0.002 4.341 4.350 -0.012 0.000 0.190 79 E C 0.764 177.439 176.600 0.125 0.000 1.040 79 E CA 0.024 56.504 56.400 0.132 0.000 0.900 79 E CB 0.004 29.772 29.700 0.114 0.000 1.054 79 E HN 0.218 nan 8.360 nan 0.000 0.462 80 E N 0.343 120.625 120.200 0.136 0.000 2.005 80 E HA 0.032 4.375 4.350 -0.012 0.000 0.191 80 E C -1.217 175.440 176.600 0.096 0.000 0.987 80 E CA 0.497 56.974 56.400 0.129 0.000 0.814 80 E CB -1.837 27.954 29.700 0.151 0.000 0.772 80 E HN 0.261 nan 8.360 nan 0.000 0.453 81 P HA -0.023 nan 4.420 nan 0.000 0.261 81 P C 0.969 178.291 177.300 0.036 0.000 1.173 81 P CA 0.762 63.892 63.100 0.050 0.000 0.760 81 P CB 0.561 32.276 31.700 0.024 0.000 0.783 82 G N 2.548 111.366 108.800 0.030 0.000 2.507 82 G HA2 -0.212 3.741 3.960 -0.012 0.000 0.221 82 G HA3 -0.212 3.741 3.960 -0.012 0.000 0.221 82 G C 0.739 175.645 174.900 0.009 0.000 1.119 82 G CA 1.107 46.221 45.100 0.024 0.000 0.751 82 G HN 0.601 nan 8.290 nan 0.000 0.574 83 T N 0.007 114.556 114.554 -0.008 0.000 3.390 83 T HA 0.337 4.680 4.350 -0.012 0.000 0.351 83 T C 1.089 175.745 174.700 -0.074 0.000 1.759 83 T CA -0.036 62.043 62.100 -0.034 0.000 1.561 83 T CB -0.200 68.645 68.868 -0.039 0.000 1.011 83 T HN 0.405 nan 8.240 nan 0.000 0.689 84 N N 1.869 120.528 118.700 -0.067 0.000 2.454 84 N HA -0.024 4.709 4.740 -0.012 0.000 0.177 84 N C 1.488 176.830 175.510 -0.280 0.000 1.049 84 N CA 0.722 53.683 53.050 -0.149 0.000 0.887 84 N CB -0.117 38.377 38.487 0.012 0.000 1.095 84 N HN 0.518 nan 8.380 nan 0.000 0.446 85 D N 0.090 120.439 120.400 -0.084 0.000 2.244 85 D HA -0.280 4.353 4.640 -0.012 0.000 0.197 85 D C 0.210 176.426 176.300 -0.139 0.000 1.006 85 D CA 0.989 54.974 54.000 -0.024 0.000 0.888 85 D CB -0.666 40.142 40.800 0.013 0.000 0.912 85 D HN 0.294 nan 8.370 nan 0.000 0.452 86 Q N 0.587 120.257 119.800 -0.217 0.000 2.264 86 Q HA 0.090 4.423 4.340 -0.012 0.000 0.296 86 Q C -0.163 175.648 176.000 -0.316 0.000 1.103 86 Q CA 0.417 56.092 55.803 -0.213 0.000 0.967 86 Q CB 0.301 28.926 28.738 -0.189 0.000 1.090 86 Q HN 0.429 nan 8.270 nan 0.000 0.379 87 I N 3.649 124.140 120.570 -0.132 0.000 2.306 87 I HA 0.109 4.272 4.170 -0.012 0.000 0.288 87 I C 0.459 176.557 176.117 -0.031 0.000 1.036 87 I CA 0.048 61.326 61.300 -0.036 0.000 1.221 87 I CB 1.029 39.089 38.000 0.100 0.000 1.385 87 I HN 0.507 nan 8.210 nan 0.000 0.472 88 T N 2.051 116.576 114.554 -0.048 0.000 3.130 88 T HA 0.154 4.498 4.350 -0.012 0.000 0.288 88 T C 0.417 175.111 174.700 -0.010 0.000 0.936 88 T CA -0.160 61.920 62.100 -0.033 0.000 0.897 88 T CB 0.377 69.209 68.868 -0.060 0.000 1.178 88 T HN 0.770 nan 8.240 nan 0.000 0.543 89 D N -0.546 119.866 120.400 0.020 0.000 1.089 89 D HA -0.070 4.564 4.640 -0.012 0.000 0.802 89 D C 0.598 177.010 176.300 0.186 0.000 0.714 89 D CA -0.209 53.830 54.000 0.065 0.000 0.979 89 D CB -0.133 40.677 40.800 0.017 0.000 2.669 89 D HN 0.225 nan 8.370 nan 0.000 0.289 90 F N 1.036 120.974 119.950 -0.021 0.000 2.359 90 F HA -0.168 4.352 4.527 -0.012 0.000 0.297 90 F C -1.276 174.521 175.800 -0.006 0.000 0.635 90 F CA 0.119 58.110 58.000 -0.015 0.000 1.791 90 F CB -0.661 38.330 39.000 -0.015 0.000 2.250 90 F HN 0.126 nan 8.300 nan 0.000 0.294 91 V N -0.181 119.816 119.914 0.138 0.000 2.932 91 V HA 0.280 4.393 4.120 -0.012 0.000 0.307 91 V C -0.124 175.931 176.094 -0.066 0.000 1.147 91 V CA -1.218 61.142 62.300 0.102 0.000 0.951 91 V CB 1.697 33.593 31.823 0.122 0.000 1.031 91 V HN 0.153 nan 8.190 nan 0.000 0.426 92 c N 3.844 122.320 118.600 -0.208 0.000 2.592 92 c HA 0.130 4.693 4.570 -0.012 0.000 0.408 92 c C 2.251 176.011 174.090 -0.549 0.000 1.436 92 c CA 0.827 56.850 56.329 -0.510 0.000 1.595 92 c CB -0.187 41.736 42.510 -0.978 0.000 2.487 92 c HN 1.171 nan 8.230 nan 0.000 0.610 93 T N 3.038 117.395 114.554 -0.328 0.000 3.025 93 T HA -0.068 4.275 4.350 -0.012 0.000 0.270 93 T C 0.570 175.116 174.700 -0.257 0.000 1.126 93 T CA 0.833 62.795 62.100 -0.229 0.000 1.105 93 T CB -0.223 68.557 68.868 -0.146 0.000 0.884 93 T HN 0.911 nan 8.240 nan 0.000 0.522 94 R N -0.524 119.742 120.500 -0.390 0.000 2.515 94 R HA 0.506 4.839 4.340 -0.012 0.000 0.278 94 R C -2.031 174.059 176.300 -0.351 0.000 1.107 94 R CA -0.950 54.982 56.100 -0.279 0.000 0.945 94 R CB 0.508 30.712 30.300 -0.159 0.000 1.219 94 R HN 0.239 nan 8.270 nan 0.000 0.434 95 F N 4.531 124.440 119.950 -0.068 0.000 2.676 95 F HA 0.241 4.762 4.527 -0.010 0.000 0.371 95 F C 0.255 175.975 175.800 -0.133 0.000 1.141 95 F CA -1.162 56.782 58.000 -0.093 0.000 1.133 95 F CB 1.670 40.638 39.000 -0.054 0.000 1.376 95 F HN 0.372 nan 8.300 nan 0.000 0.491 96 K N 1.794 122.223 120.400 0.050 0.000 2.419 96 K HA 0.302 4.615 4.320 -0.012 0.000 0.282 96 K C -0.427 176.096 176.600 -0.128 0.000 1.056 96 K CA 0.212 56.473 56.287 -0.043 0.000 1.035 96 K CB 1.441 33.912 32.500 -0.047 0.000 0.921 96 K HN 0.495 nan 8.250 nan 0.000 0.472 97 S N 1.869 117.455 115.700 -0.189 0.000 2.579 97 S HA 0.088 4.551 4.470 -0.012 0.000 0.290 97 S C 0.166 174.569 174.600 -0.329 0.000 1.123 97 S CA -0.684 57.283 58.200 -0.388 0.000 0.894 97 S CB 1.208 63.944 63.200 -0.772 0.000 1.095 97 S HN 0.571 nan 8.310 nan 0.000 0.450 98 E N 1.729 121.798 120.200 -0.218 0.000 2.051 98 E HA 0.001 4.344 4.350 -0.012 0.000 0.192 98 E C 0.574 177.235 176.600 0.102 0.000 0.991 98 E CA 1.183 57.603 56.400 0.034 0.000 0.799 98 E CB -0.179 29.659 29.700 0.230 0.000 0.748 98 E HN 0.647 nan 8.360 nan 0.000 0.449 99 F N 1.862 121.851 119.950 0.065 0.000 2.443 99 F HA 0.333 4.852 4.527 -0.014 0.000 0.353 99 F C -2.156 173.566 175.800 -0.131 0.000 1.101 99 F CA -3.401 54.444 58.000 -0.258 0.000 1.226 99 F CB -0.549 38.038 39.000 -0.688 0.000 1.140 99 F HN -0.223 nan 8.300 nan 0.000 0.557 100 P HA 0.024 nan 4.420 nan 0.000 0.264 100 P C -0.525 176.714 177.300 -0.102 0.000 1.193 100 P CA 0.181 63.218 63.100 -0.105 0.000 0.763 100 P CB 0.866 32.457 31.700 -0.183 0.000 0.810 101 I N 4.304 124.754 120.570 -0.199 0.000 2.378 101 I HA 0.317 4.480 4.170 -0.012 0.000 0.291 101 I C 0.741 176.721 176.117 -0.228 0.000 0.992 101 I CA -0.665 60.588 61.300 -0.080 0.000 1.154 101 I CB 0.318 38.344 38.000 0.043 0.000 1.315 101 I HN 0.236 nan 8.210 nan 0.000 0.448 102 F N 2.873 122.736 119.950 -0.144 0.000 2.364 102 F HA 0.273 4.792 4.527 -0.013 0.000 0.316 102 F C 1.161 177.000 175.800 0.066 0.000 1.133 102 F CA -0.421 57.526 58.000 -0.089 0.000 1.051 102 F CB 0.452 39.267 39.000 -0.308 0.000 1.342 102 F HN 0.391 nan 8.300 nan 0.000 0.507 103 D N 0.955 121.552 120.400 0.327 0.000 2.378 103 D HA -0.015 4.618 4.640 -0.012 0.000 0.238 103 D C -0.284 176.177 176.300 0.268 0.000 1.180 103 D CA -0.125 54.022 54.000 0.244 0.000 0.895 103 D CB 0.578 41.502 40.800 0.208 0.000 1.192 103 D HN 0.331 nan 8.370 nan 0.000 0.438 104 K N 1.703 122.221 120.400 0.196 0.000 2.436 104 K HA 0.233 4.546 4.320 -0.012 0.000 0.275 104 K C -0.112 176.557 176.600 0.117 0.000 0.999 104 K CA -0.015 56.368 56.287 0.159 0.000 0.980 104 K CB 0.137 32.707 32.500 0.116 0.000 0.919 104 K HN 0.536 nan 8.250 nan 0.000 0.484 105 I N -0.760 119.845 120.570 0.058 0.000 3.102 105 I HA 0.393 4.556 4.170 -0.012 0.000 0.310 105 I C -1.378 174.660 176.117 -0.132 0.000 1.246 105 I CA -1.201 60.080 61.300 -0.032 0.000 0.979 105 I CB 2.165 40.124 38.000 -0.069 0.000 1.267 105 I HN 0.341 nan 8.210 nan 0.000 0.451 106 D N 2.328 122.630 120.400 -0.163 0.000 2.210 106 D HA 0.412 5.045 4.640 -0.012 0.000 0.249 106 D C 0.962 177.092 176.300 -0.283 0.000 1.078 106 D CA -0.335 53.540 54.000 -0.208 0.000 0.875 106 D CB 2.451 43.153 40.800 -0.163 0.000 1.175 106 D HN 0.552 nan 8.370 nan 0.000 0.440 107 V N -0.209 119.511 119.914 -0.324 0.000 3.431 107 V HA 0.296 4.409 4.120 -0.012 0.000 0.253 107 V C 0.354 176.367 176.094 -0.135 0.000 1.184 107 V CA 0.310 62.374 62.300 -0.393 0.000 1.104 107 V CB -0.047 31.471 31.823 -0.509 0.000 0.799 107 V HN 0.241 nan 8.190 nan 0.000 0.462 108 N N 0.550 119.177 118.700 -0.122 0.000 2.328 108 N HA 0.714 5.447 4.740 -0.012 0.000 0.299 108 N C 0.199 175.660 175.510 -0.082 0.000 1.179 108 N CA 0.801 53.816 53.050 -0.059 0.000 0.793 108 N CB 1.866 40.334 38.487 -0.031 0.000 1.366 108 N HN 0.658 nan 8.380 nan 0.000 0.493 109 G N 0.723 109.495 108.800 -0.047 0.000 2.660 109 G HA2 -0.222 3.731 3.960 -0.012 0.000 0.247 109 G HA3 -0.222 3.731 3.960 -0.012 0.000 0.247 109 G C 0.545 175.420 174.900 -0.043 0.000 1.328 109 G CA 0.213 45.283 45.100 -0.050 0.000 0.884 109 G HN 0.704 nan 8.290 nan 0.000 0.531 110 E N -0.523 119.652 120.200 -0.041 0.000 2.401 110 E HA -0.053 4.290 4.350 -0.012 0.000 0.199 110 E C 1.283 177.862 176.600 -0.036 0.000 1.023 110 E CA 1.536 57.917 56.400 -0.032 0.000 0.859 110 E CB -0.138 29.545 29.700 -0.028 0.000 0.780 110 E HN 0.461 nan 8.360 nan 0.000 0.523 111 N N 0.345 119.013 118.700 -0.052 0.000 2.235 111 N HA 0.247 4.980 4.740 -0.012 0.000 0.231 111 N C -0.810 174.659 175.510 -0.068 0.000 1.177 111 N CA 0.008 53.026 53.050 -0.053 0.000 0.874 111 N CB 1.303 39.755 38.487 -0.059 0.000 1.097 111 N HN 0.211 nan 8.380 nan 0.000 0.518 112 A N 0.748 123.526 122.820 -0.070 0.000 2.540 112 A HA 0.144 4.457 4.320 -0.012 0.000 0.239 112 A C 0.777 178.312 177.584 -0.081 0.000 1.061 112 A CA 0.052 52.036 52.037 -0.087 0.000 0.758 112 A CB 0.163 19.130 19.000 -0.055 0.000 0.991 112 A HN 0.253 nan 8.150 nan 0.000 0.502 113 S N 3.099 118.727 115.700 -0.120 0.000 2.546 113 S HA 0.145 4.608 4.470 -0.012 0.000 0.290 113 S C -1.311 173.208 174.600 -0.135 0.000 1.290 113 S CA -0.692 57.432 58.200 -0.126 0.000 1.069 113 S CB 0.243 63.325 63.200 -0.196 0.000 0.846 113 S HN 0.487 nan 8.310 nan 0.000 0.495 114 P HA -0.125 nan 4.420 nan 0.000 0.218 114 P C 1.415 178.382 177.300 -0.555 0.000 1.146 114 P CA 0.593 63.616 63.100 -0.128 0.000 0.813 114 P CB 0.070 31.830 31.700 0.099 0.000 0.778 115 L N -2.168 118.581 121.223 -0.789 0.000 2.056 115 L HA -0.123 4.210 4.340 -0.012 0.000 0.207 115 L C 2.050 178.514 176.870 -0.677 0.000 1.078 115 L CA 1.870 56.036 54.840 -1.123 0.000 0.749 115 L CB -1.315 40.256 42.059 -0.813 0.000 0.901 115 L HN -0.080 nan 8.230 nan 0.000 0.433 116 Y N -0.050 119.933 120.300 -0.527 0.000 2.373 116 Y HA -0.055 4.488 4.550 -0.012 0.000 0.293 116 Y C 2.616 178.350 175.900 -0.276 0.000 1.129 116 Y CA 1.081 58.933 58.100 -0.413 0.000 1.226 116 Y CB -0.178 38.085 38.460 -0.328 0.000 1.000 116 Y HN 0.170 nan 8.280 nan 0.000 0.549 117 R N -1.293 119.140 120.500 -0.111 0.000 2.066 117 R HA -0.182 4.151 4.340 -0.012 0.000 0.232 117 R C 2.060 178.315 176.300 -0.074 0.000 1.131 117 R CA 1.784 57.851 56.100 -0.054 0.000 0.955 117 R CB -0.792 29.503 30.300 -0.008 0.000 0.851 117 R HN 0.274 nan 8.270 nan 0.000 0.432 118 F N 1.667 121.470 119.950 -0.246 0.000 2.095 118 F HA -0.162 4.357 4.527 -0.013 0.000 0.298 118 F C 1.899 177.561 175.800 -0.231 0.000 1.104 118 F CA 1.472 59.364 58.000 -0.180 0.000 1.232 118 F CB -0.224 38.700 39.000 -0.126 0.000 0.987 118 F HN -0.097 nan 8.300 nan 0.000 0.475 119 L N -0.003 120.994 121.223 -0.377 0.000 2.131 119 L HA -0.234 4.099 4.340 -0.012 0.000 0.210 119 L C 2.178 178.889 176.870 -0.266 0.000 1.092 119 L CA 1.432 55.951 54.840 -0.535 0.000 0.759 119 L CB -0.712 40.619 42.059 -1.214 0.000 0.903 119 L HN 0.059 nan 8.230 nan 0.000 0.435 120 K N -0.343 119.943 120.400 -0.190 0.000 2.504 120 K HA -0.094 4.219 4.320 -0.012 0.000 0.195 120 K C 1.655 178.223 176.600 -0.053 0.000 1.036 120 K CA 0.460 56.750 56.287 0.004 0.000 0.984 120 K CB 0.102 32.612 32.500 0.017 0.000 0.788 120 K HN 0.118 nan 8.250 nan 0.000 0.488 121 L N 0.186 121.275 121.223 -0.223 0.000 2.416 121 L HA 0.127 4.460 4.340 -0.012 0.000 0.216 121 L C 1.050 177.696 176.870 -0.375 0.000 1.098 121 L CA 0.485 55.137 54.840 -0.314 0.000 0.840 121 L CB -0.547 41.226 42.059 -0.477 0.000 0.981 121 L HN 0.020 nan 8.230 nan 0.000 0.462 122 G N 0.294 108.901 108.800 -0.323 0.000 2.460 122 G HA2 -0.017 3.936 3.960 -0.012 0.000 0.230 122 G HA3 -0.017 3.936 3.960 -0.012 0.000 0.230 122 G C 0.187 174.725 174.900 -0.603 0.000 1.248 122 G CA -0.300 44.599 45.100 -0.334 0.000 0.863 122 G HN 0.238 nan 8.290 nan 0.000 0.549 123 K N 1.347 121.401 120.400 -0.577 0.000 3.257 123 K HA -0.187 4.126 4.320 -0.012 0.000 0.270 123 K C -0.041 176.452 176.600 -0.177 0.000 0.984 123 K CA 1.093 57.113 56.287 -0.445 0.000 0.739 123 K CB -1.419 30.569 32.500 -0.854 0.000 1.351 123 K HN 0.921 nan 8.250 nan 0.000 0.463 124 W N -0.420 120.721 121.300 -0.266 0.000 6.486 124 W HA -0.239 4.414 4.660 -0.013 0.000 0.411 124 W C 1.434 177.850 176.519 -0.171 0.000 1.595 124 W CA 1.901 59.136 57.345 -0.183 0.000 1.075 124 W CB -2.015 27.360 29.460 -0.142 0.000 2.798 124 W HN 0.854 nan 8.180 nan 0.000 1.534 125 G N -1.550 107.184 108.800 -0.110 0.000 2.205 125 G HA2 -0.424 3.529 3.960 -0.012 0.000 0.261 125 G HA3 -0.424 3.529 3.960 -0.012 0.000 0.261 125 G C 0.993 175.867 174.900 -0.044 0.000 0.980 125 G CA 0.306 45.373 45.100 -0.056 0.000 0.632 125 G HN 0.543 nan 8.290 nan 0.000 0.533 126 I N -0.018 120.476 120.570 -0.126 0.000 2.423 126 I HA -0.061 4.102 4.170 -0.012 0.000 0.254 126 I C 1.887 178.067 176.117 0.104 0.000 1.151 126 I CA 1.298 62.545 61.300 -0.087 0.000 1.421 126 I CB -0.259 37.611 38.000 -0.217 0.000 1.079 126 I HN 0.351 nan 8.210 nan 0.000 0.431 127 F N -0.213 119.724 119.950 -0.022 0.000 2.645 127 F HA 0.219 4.739 4.527 -0.011 0.000 0.300 127 F C 2.110 177.913 175.800 0.004 0.000 1.115 127 F CA -0.470 57.520 58.000 -0.016 0.000 1.355 127 F CB 0.044 39.073 39.000 0.048 0.000 1.026 127 F HN 0.010 nan 8.300 nan 0.000 0.536 128 G N -0.328 108.560 108.800 0.146 0.000 2.559 128 G HA2 -0.154 3.799 3.960 -0.012 0.000 0.216 128 G HA3 -0.154 3.799 3.960 -0.012 0.000 0.216 128 G C 0.414 175.366 174.900 0.087 0.000 1.126 128 G CA 0.060 45.212 45.100 0.087 0.000 0.778 128 G HN 0.143 nan 8.290 nan 0.000 0.543 129 D N 1.368 121.822 120.400 0.089 0.000 2.472 129 D HA 0.080 4.713 4.640 -0.012 0.000 0.237 129 D C 0.075 176.424 176.300 0.080 0.000 1.141 129 D CA 0.163 54.204 54.000 0.069 0.000 0.875 129 D CB 0.812 41.633 40.800 0.035 0.000 1.192 129 D HN 0.017 nan 8.370 nan 0.000 0.450 130 D N 0.532 120.985 120.400 0.088 0.000 2.378 130 D HA 0.041 4.674 4.640 -0.012 0.000 0.238 130 D C 0.521 176.900 176.300 0.131 0.000 1.180 130 D CA -0.188 53.882 54.000 0.117 0.000 0.895 130 D CB 0.667 41.538 40.800 0.119 0.000 1.192 130 D HN 0.135 nan 8.370 nan 0.000 0.438 131 I N 2.500 123.187 120.570 0.194 0.000 2.587 131 I HA -0.091 4.072 4.170 -0.012 0.000 0.284 131 I C 1.505 177.729 176.117 0.178 0.000 1.134 131 I CA 0.345 61.751 61.300 0.176 0.000 1.410 131 I CB 0.427 38.586 38.000 0.264 0.000 1.392 131 I HN 0.308 nan 8.210 nan 0.000 0.545 132 Q N 5.343 125.161 119.800 0.030 0.000 2.172 132 Q HA 0.014 4.347 4.340 -0.012 0.000 0.200 132 Q C 0.292 176.360 176.000 0.114 0.000 0.964 132 Q CA 1.511 57.378 55.803 0.108 0.000 0.855 132 Q CB 0.492 29.282 28.738 0.086 0.000 0.918 132 Q HN 0.761 nan 8.270 nan 0.000 0.444 133 W N -1.242 119.629 121.300 -0.717 0.000 2.698 133 W HA 0.197 4.849 4.660 -0.013 0.000 0.445 133 W C -1.402 174.328 176.519 -1.315 0.000 1.013 133 W CA -0.926 55.698 57.345 -1.202 0.000 1.202 133 W CB 0.398 29.632 29.460 -0.377 0.000 1.453 133 W HN -0.191 nan 8.180 nan 0.000 0.610 134 N N 1.172 119.174 118.700 -1.164 0.000 2.492 134 N HA 0.262 4.995 4.740 -0.012 0.000 0.260 134 N C -0.873 174.472 175.510 -0.276 0.000 1.215 134 N CA 0.807 53.386 53.050 -0.785 0.000 0.923 134 N CB -0.034 38.040 38.487 -0.689 0.000 1.092 134 N HN 0.295 nan 8.380 nan 0.000 0.448 135 F N -1.858 117.984 119.950 -0.179 0.000 3.028 135 F HA -0.213 4.308 4.527 -0.011 0.000 0.306 135 F C 0.429 176.166 175.800 -0.105 0.000 0.896 135 F CA -0.074 57.849 58.000 -0.129 0.000 1.184 135 F CB -2.239 36.689 39.000 -0.120 0.000 1.213 135 F HN 0.470 nan 8.300 nan 0.000 0.629 136 A N -0.135 122.675 122.820 -0.016 0.000 2.322 136 A HA 0.784 5.097 4.320 -0.012 0.000 0.269 136 A C 0.328 177.892 177.584 -0.033 0.000 1.094 136 A CA -0.370 51.627 52.037 -0.065 0.000 0.807 136 A CB 0.848 19.780 19.000 -0.114 0.000 1.047 136 A HN 0.235 nan 8.150 nan 0.000 0.487 137 K N -0.104 120.217 120.400 -0.132 0.000 2.375 137 K HA 0.744 5.057 4.320 -0.012 0.000 0.249 137 K C -1.546 174.917 176.600 -0.229 0.000 0.942 137 K CA -0.010 56.242 56.287 -0.059 0.000 0.806 137 K CB 1.701 34.167 32.500 -0.056 0.000 1.227 137 K HN 0.504 nan 8.250 nan 0.000 0.430 138 F N 1.135 121.065 119.950 -0.033 0.000 2.578 138 F HA 0.506 5.026 4.527 -0.012 0.000 0.311 138 F C -0.783 175.002 175.800 -0.025 0.000 1.094 138 F CA -0.858 57.079 58.000 -0.105 0.000 0.923 138 F CB 1.488 40.363 39.000 -0.210 0.000 1.230 138 F HN 0.023 nan 8.300 nan 0.000 0.450 139 L N 3.908 125.253 121.223 0.203 0.000 2.325 139 L HA 0.684 5.017 4.340 -0.012 0.000 0.281 139 L C -1.118 175.826 176.870 0.124 0.000 1.004 139 L CA -0.925 53.999 54.840 0.140 0.000 0.823 139 L CB 1.814 43.970 42.059 0.161 0.000 1.236 139 L HN 0.310 nan 8.230 nan 0.000 0.415 140 V N 2.551 122.514 119.914 0.082 0.000 2.513 140 V HA 0.324 4.437 4.120 -0.012 0.000 0.299 140 V C -0.058 176.079 176.094 0.072 0.000 1.035 140 V CA -0.944 61.399 62.300 0.072 0.000 0.889 140 V CB 1.896 33.743 31.823 0.040 0.000 0.988 140 V HN 0.875 nan 8.190 nan 0.000 0.440 141 N N 3.680 122.424 118.700 0.072 0.000 2.347 141 N HA 0.183 4.916 4.740 -0.012 0.000 0.253 141 N C 0.618 176.192 175.510 0.107 0.000 1.274 141 N CA -0.543 52.555 53.050 0.079 0.000 0.941 141 N CB 0.395 38.925 38.487 0.072 0.000 1.200 141 N HN 0.502 nan 8.380 nan 0.000 0.514 142 K N -1.112 119.360 120.400 0.120 0.000 2.218 142 K HA -0.141 4.173 4.320 -0.012 0.000 0.205 142 K C 0.163 176.903 176.600 0.234 0.000 1.046 142 K CA 1.581 57.967 56.287 0.165 0.000 0.933 142 K CB -0.154 32.420 32.500 0.124 0.000 0.728 142 K HN 0.519 nan 8.250 nan 0.000 0.454 143 D N -0.881 119.611 120.400 0.154 0.000 2.355 143 D HA 0.026 4.659 4.640 -0.012 0.000 0.218 143 D C 1.056 177.313 176.300 -0.071 0.000 1.004 143 D CA 0.888 54.971 54.000 0.138 0.000 0.880 143 D CB 0.649 41.495 40.800 0.076 0.000 0.911 143 D HN 0.400 nan 8.370 nan 0.000 0.528 144 G N 0.496 109.158 108.800 -0.230 0.000 2.141 144 G HA2 -0.221 3.733 3.960 -0.012 0.000 0.231 144 G HA3 -0.221 3.733 3.960 -0.012 0.000 0.231 144 G C 0.142 174.941 174.900 -0.169 0.000 0.984 144 G CA -0.312 44.423 45.100 -0.608 0.000 0.660 144 G HN 0.169 nan 8.290 nan 0.000 0.525 145 Q N 0.104 119.886 119.800 -0.029 0.000 2.235 145 Q HA 0.592 4.925 4.340 -0.012 0.000 0.256 145 Q C 0.476 176.518 176.000 0.069 0.000 0.951 145 Q CA -0.672 55.165 55.803 0.056 0.000 0.890 145 Q CB 2.241 31.003 28.738 0.039 0.000 1.279 145 Q HN 0.366 nan 8.270 nan 0.000 0.444 146 V N 2.065 122.026 119.914 0.079 0.000 2.508 146 V HA 0.103 4.216 4.120 -0.012 0.000 0.281 146 V C 1.249 177.476 176.094 0.221 0.000 1.041 146 V CA -0.136 62.257 62.300 0.156 0.000 1.016 146 V CB 0.507 32.455 31.823 0.208 0.000 0.984 146 V HN 0.741 nan 8.190 nan 0.000 0.478 147 V N -0.598 119.466 119.914 0.250 0.000 3.539 147 V HA 0.471 4.584 4.120 -0.012 0.000 0.262 147 V C 0.249 176.531 176.094 0.313 0.000 1.381 147 V CA 0.295 62.735 62.300 0.233 0.000 1.060 147 V CB 0.338 32.242 31.823 0.134 0.000 0.842 147 V HN 0.797 nan 8.190 nan 0.000 0.445 148 D N 0.482 121.012 120.400 0.217 0.000 2.596 148 D HA 0.568 5.201 4.640 -0.012 0.000 0.234 148 D C -1.239 174.635 176.300 -0.710 0.000 1.181 148 D CA -0.416 53.516 54.000 -0.114 0.000 0.856 148 D CB 3.374 44.116 40.800 -0.097 0.000 1.498 148 D HN 0.214 nan 8.370 nan 0.000 0.446 149 R N 1.108 120.852 120.500 -1.260 0.000 2.651 149 R HA 0.498 4.831 4.340 -0.012 0.000 0.278 149 R C -1.808 173.770 176.300 -1.203 0.000 1.010 149 R CA -0.524 54.716 56.100 -1.433 0.000 0.896 149 R CB 1.425 30.548 30.300 -1.961 0.000 1.211 149 R HN 0.374 nan 8.270 nan 0.000 0.456 150 Y N 1.662 121.609 120.300 -0.588 0.000 2.512 150 Y HA 0.385 4.930 4.550 -0.009 0.000 0.348 150 Y C -0.631 175.068 175.900 -0.335 0.000 0.990 150 Y CA -0.872 57.044 58.100 -0.308 0.000 1.033 150 Y CB 1.184 39.528 38.460 -0.195 0.000 1.259 150 Y HN 0.418 nan 8.280 nan 0.000 0.461 151 Y N 2.650 122.925 120.300 -0.041 0.000 2.379 151 Y HA 0.129 4.671 4.550 -0.013 0.000 0.337 151 Y C -1.306 174.589 175.900 -0.009 0.000 1.238 151 Y CA -1.436 56.636 58.100 -0.047 0.000 1.405 151 Y CB 0.291 38.730 38.460 -0.035 0.000 1.310 151 Y HN 0.452 nan 8.280 nan 0.000 0.569 152 P HA -0.229 nan 4.420 nan 0.000 0.216 152 P C 1.445 178.814 177.300 0.114 0.000 1.154 152 P CA 2.800 65.970 63.100 0.118 0.000 0.865 152 P CB -0.084 31.717 31.700 0.167 0.000 0.789 153 T N -5.278 109.348 114.554 0.120 0.000 2.977 153 T HA -0.062 4.281 4.350 -0.012 0.000 0.271 153 T C 0.797 175.520 174.700 0.038 0.000 1.105 153 T CA 0.917 63.055 62.100 0.063 0.000 1.116 153 T CB -1.462 67.431 68.868 0.041 0.000 0.878 153 T HN -0.006 nan 8.240 nan 0.000 0.509 154 T N 4.026 118.618 114.554 0.065 0.000 2.738 154 T HA 0.389 4.732 4.350 -0.012 0.000 0.293 154 T C 0.502 175.176 174.700 -0.044 0.000 0.913 154 T CA -0.265 61.853 62.100 0.031 0.000 1.103 154 T CB 0.519 69.449 68.868 0.103 0.000 0.880 154 T HN 0.660 nan 8.240 nan 0.000 0.526 155 S N 4.553 120.216 115.700 -0.062 0.000 2.568 155 S HA 0.135 4.598 4.470 -0.012 0.000 0.282 155 S C -1.665 172.853 174.600 -0.137 0.000 1.338 155 S CA -1.105 57.037 58.200 -0.096 0.000 1.045 155 S CB 0.812 63.967 63.200 -0.075 0.000 0.873 155 S HN 0.273 nan 8.310 nan 0.000 0.516 156 P HA -0.147 nan 4.420 nan 0.000 0.215 156 P C 1.514 178.719 177.300 -0.159 0.000 1.163 156 P CA 1.284 64.273 63.100 -0.185 0.000 0.894 156 P CB -0.143 31.464 31.700 -0.155 0.000 0.791 157 L N -1.195 119.971 121.223 -0.095 0.000 2.197 157 L HA -0.194 4.139 4.340 -0.012 0.000 0.215 157 L C 1.965 178.793 176.870 -0.070 0.000 1.095 157 L CA 1.405 56.211 54.840 -0.056 0.000 0.764 157 L CB -1.045 40.999 42.059 -0.026 0.000 0.897 157 L HN -0.011 nan 8.230 nan 0.000 0.436 158 S N -0.446 115.196 115.700 -0.097 0.000 2.607 158 S HA 0.079 4.542 4.470 -0.012 0.000 0.224 158 S C 1.334 175.854 174.600 -0.135 0.000 0.969 158 S CA 0.390 58.539 58.200 -0.084 0.000 0.927 158 S CB 0.041 63.205 63.200 -0.060 0.000 0.772 158 S HN 0.192 nan 8.310 nan 0.000 0.533 159 L N 0.498 121.586 121.223 -0.225 0.000 2.693 159 L HA 0.337 4.670 4.340 -0.012 0.000 0.235 159 L C 1.845 178.601 176.870 -0.191 0.000 1.127 159 L CA 0.347 54.997 54.840 -0.316 0.000 0.914 159 L CB -0.226 41.483 42.059 -0.584 0.000 1.193 159 L HN 0.165 nan 8.230 nan 0.000 0.502 160 E N 0.525 120.647 120.200 -0.129 0.000 2.085 160 E HA -0.277 4.066 4.350 -0.012 0.000 0.194 160 E C 2.269 178.813 176.600 -0.094 0.000 0.994 160 E CA 1.257 57.589 56.400 -0.113 0.000 0.801 160 E CB 0.156 29.853 29.700 -0.006 0.000 0.743 160 E HN 0.362 nan 8.360 nan 0.000 0.453 161 R N 0.452 120.929 120.500 -0.039 0.000 2.083 161 R HA -0.186 4.147 4.340 -0.012 0.000 0.237 161 R C 1.709 178.000 176.300 -0.016 0.000 1.137 161 R CA 2.156 58.250 56.100 -0.010 0.000 0.951 161 R CB -0.119 30.188 30.300 0.013 0.000 0.851 161 R HN 0.191 nan 8.270 nan 0.000 0.434 162 D N 0.401 120.796 120.400 -0.008 0.000 2.178 162 D HA -0.139 4.494 4.640 -0.012 0.000 0.202 162 D C 1.968 178.249 176.300 -0.032 0.000 0.974 162 D CA 0.950 54.961 54.000 0.019 0.000 0.841 162 D CB -0.043 40.820 40.800 0.105 0.000 0.953 162 D HN 0.277 nan 8.370 nan 0.000 0.478 163 I N 1.318 121.818 120.570 -0.117 0.000 2.113 163 I HA -0.232 3.931 4.170 -0.012 0.000 0.238 163 I C 2.218 178.220 176.117 -0.190 0.000 1.070 163 I CA 1.155 62.333 61.300 -0.203 0.000 1.332 163 I CB -0.788 36.966 38.000 -0.410 0.000 1.044 163 I HN 0.007 nan 8.210 nan 0.000 0.402 164 K N 0.420 120.703 120.400 -0.194 0.000 2.103 164 K HA -0.252 4.061 4.320 -0.012 0.000 0.207 164 K C 2.141 178.735 176.600 -0.011 0.000 1.048 164 K CA 1.442 57.688 56.287 -0.070 0.000 0.930 164 K CB -0.246 32.262 32.500 0.013 0.000 0.716 164 K HN 0.372 nan 8.250 nan 0.000 0.444 165 Q N 0.737 120.532 119.800 -0.009 0.000 2.170 165 Q HA -0.115 4.218 4.340 -0.012 0.000 0.203 165 Q C 2.002 178.014 176.000 0.020 0.000 0.976 165 Q CA 1.044 56.856 55.803 0.015 0.000 0.858 165 Q CB 0.129 28.880 28.738 0.022 0.000 0.907 165 Q HN 0.323 nan 8.270 nan 0.000 0.433 166 L N -0.231 120.998 121.223 0.010 0.000 2.102 166 L HA -0.099 4.234 4.340 -0.012 0.000 0.202 166 L C 2.144 179.032 176.870 0.030 0.000 1.076 166 L CA 0.513 55.368 54.840 0.025 0.000 0.761 166 L CB -0.190 41.884 42.059 0.025 0.000 0.921 166 L HN 0.253 nan 8.230 nan 0.000 0.444 167 L N -0.361 120.871 121.223 0.015 0.000 2.362 167 L HA -0.079 4.254 4.340 -0.012 0.000 0.219 167 L C -0.053 176.849 176.870 0.054 0.000 1.134 167 L CA 0.379 55.244 54.840 0.042 0.000 0.807 167 L CB -0.475 41.612 42.059 0.046 0.000 0.927 167 L HN 0.289 nan 8.230 nan 0.000 0.447 168 E N 0.599 120.825 120.200 0.044 0.000 3.375 168 E HA -0.142 4.201 4.350 -0.012 0.000 0.160 168 E C -0.724 175.911 176.600 0.058 0.000 1.617 168 E CA 0.134 56.563 56.400 0.047 0.000 0.787 168 E CB -1.090 28.638 29.700 0.047 0.000 1.087 168 E HN 0.382 nan 8.360 nan 0.000 0.375 169 I N 0.000 120.607 120.570 0.062 0.000 2.984 169 I HA 0.000 4.163 4.170 -0.012 0.000 0.288 169 I CA 0.000 61.347 61.300 0.078 0.000 1.566 169 I CB 0.000 38.077 38.000 0.129 0.000 1.214 169 I HN 0.000 nan 8.210 nan 0.000 0.494