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 1hle_1_A DATA FIRST_RESID 23 DATA SEQUENCE MEQLSTANTH FAVDLFRALN ESDPTGNIFI SPLSISSALA MIFLGTRGNT DATA SEQUENCE AAQVSKALYF DTVXXXXEDI HSRFQSLNAD INKPGAPYIL KLANRLYGEK DATA SEQUENCE TYNFLADFLA STQKMYGAEL ASVDFQAPED ARKEINEWVK GQTEGKIPEL DATA SEQUENCE LVKGMVMTKL VLVNAIYFKG NWQQKFMKEA TRDAPFRLNK KDTKTVKMMY DATA SEQUENCE QKKKFPYNYI EDLKCRVLEL PYQKELSMII LLPDDGXLEK IEKQLTLDKL DATA SEQUENCE REWTENLYLA EVNVHLPRFK LEESYDLTSH LARLGVQDLF NGKADLSGMS DATA SEQUENCE GARDLFVSKI IHKSFVDLNE EGTEAAAATA GTILLA 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 23 M HA 0.000 nan 4.480 nan 0.000 0.227 23 M C 0.000 176.272 176.300 -0.047 0.000 1.140 23 M CA 0.000 55.271 55.300 -0.049 0.000 0.988 23 M CB 0.000 32.572 32.600 -0.046 0.000 1.302 24 E N 1.817 121.998 120.200 -0.032 0.000 2.164 24 E HA -0.398 nan 4.350 nan 0.000 0.233 24 E C 1.682 178.267 176.600 -0.025 0.000 1.073 24 E CA 2.947 59.331 56.400 -0.026 0.000 0.941 24 E CB -1.648 28.041 29.700 -0.018 0.000 0.820 24 E HN 0.516 8.861 8.360 -0.027 0.000 0.486 25 Q N -2.378 117.411 119.800 -0.018 0.000 2.083 25 Q HA -0.189 nan 4.340 nan 0.000 0.198 25 Q C 2.399 178.397 176.000 -0.004 0.000 0.969 25 Q CA 2.405 58.207 55.803 -0.002 0.000 0.838 25 Q CB -0.355 28.389 28.738 0.010 0.000 0.900 25 Q HN 0.140 8.398 8.270 -0.019 0.000 0.436 26 L N -0.573 120.628 121.223 -0.037 0.000 2.093 26 L HA -0.282 nan 4.340 nan 0.000 0.208 26 L C 1.451 178.281 176.870 -0.068 0.000 1.085 26 L CA 2.631 57.428 54.840 -0.072 0.000 0.755 26 L CB -0.192 41.759 42.059 -0.181 0.000 0.904 26 L HN -0.172 8.030 8.230 -0.047 0.000 0.435 27 S N -1.325 114.335 115.700 -0.067 0.000 2.406 27 S HA -0.253 nan 4.470 nan 0.000 0.228 27 S C 2.176 176.758 174.600 -0.030 0.000 1.020 27 S CA 3.827 61.995 58.200 -0.054 0.000 0.965 27 S CB -0.319 62.848 63.200 -0.055 0.000 0.798 27 S HN 0.198 8.470 8.310 -0.064 0.000 0.488 28 T N 5.359 119.896 114.554 -0.029 0.000 2.708 28 T HA -0.353 nan 4.350 nan 0.000 0.266 28 T C 1.754 176.448 174.700 -0.010 0.000 1.037 28 T CA 4.776 66.855 62.100 -0.035 0.000 1.146 28 T CB -0.721 68.129 68.868 -0.031 0.000 0.865 28 T HN -0.634 7.588 8.240 -0.030 0.000 0.435 29 A N 1.429 124.273 122.820 0.040 0.000 1.865 29 A HA -0.362 nan 4.320 nan 0.000 0.217 29 A C 1.839 179.514 177.584 0.152 0.000 1.191 29 A CA 3.353 55.457 52.037 0.112 0.000 0.623 29 A CB -0.759 18.361 19.000 0.199 0.000 0.826 29 A HN -0.171 8.001 8.150 0.037 0.000 0.444 30 N N -2.766 116.019 118.700 0.142 0.000 2.149 30 N HA -0.281 nan 4.740 nan 0.000 0.188 30 N C 2.691 178.303 175.510 0.171 0.000 1.019 30 N CA 2.998 56.164 53.050 0.193 0.000 0.857 30 N CB -0.290 38.265 38.487 0.114 0.000 0.997 30 N HN 0.165 8.598 8.380 0.089 0.000 0.426 31 T N 2.964 117.556 114.554 0.064 0.000 2.896 31 T HA -0.138 nan 4.350 nan 0.000 0.263 31 T C 1.408 176.100 174.700 -0.013 0.000 1.050 31 T CA 4.816 66.916 62.100 0.002 0.000 1.140 31 T CB -0.342 68.491 68.868 -0.059 0.000 0.877 31 T HN 0.139 8.301 8.240 0.036 0.100 0.457 32 H N 3.728 122.686 119.070 -0.188 0.000 2.353 32 H HA -0.374 nan 4.556 nan 0.000 0.300 32 H C 1.531 176.750 175.328 -0.181 0.000 1.090 32 H CA 3.248 59.073 56.048 -0.371 0.000 1.327 32 H CB 0.391 29.623 29.762 -0.884 0.000 1.383 32 H HN -0.127 8.156 8.280 0.005 0.000 0.508 33 F N 0.020 120.004 119.950 0.057 0.000 2.134 33 F HA -0.450 nan 4.527 nan 0.000 0.299 33 F C 0.840 176.694 175.800 0.090 0.000 1.097 33 F CA 3.120 61.221 58.000 0.168 0.000 1.264 33 F CB -0.148 38.938 39.000 0.143 0.000 1.001 33 F HN 0.074 8.550 8.300 0.292 0.000 0.479 34 A N -0.111 122.684 122.820 -0.041 0.000 1.917 34 A HA -0.427 nan 4.320 nan 0.000 0.219 34 A C 2.181 179.674 177.584 -0.151 0.000 1.182 34 A CA 3.340 55.289 52.037 -0.147 0.000 0.633 34 A CB -1.064 17.915 19.000 -0.035 0.000 0.819 34 A HN 0.056 8.302 8.150 0.160 0.000 0.448 35 V N -1.455 118.407 119.914 -0.088 0.000 2.358 35 V HA -0.502 nan 4.120 nan 0.000 0.246 35 V C 2.036 178.131 176.094 0.001 0.000 1.047 35 V CA 4.652 66.927 62.300 -0.042 0.000 1.035 35 V CB -0.933 30.845 31.823 -0.075 0.000 0.658 35 V HN 0.022 8.169 8.190 -0.063 0.005 0.452 36 D N 0.136 120.522 120.400 -0.022 0.000 2.117 36 D HA -0.255 nan 4.640 nan 0.000 0.197 36 D C 2.393 178.608 176.300 -0.142 0.000 0.987 36 D CA 3.354 57.340 54.000 -0.023 0.000 0.829 36 D CB -0.476 40.357 40.800 0.056 0.000 0.961 36 D HN -0.277 8.095 8.370 0.003 0.000 0.460 37 L N -0.545 120.455 121.223 -0.372 0.000 2.156 37 L HA -0.215 nan 4.340 nan 0.000 0.208 37 L C 1.187 177.933 176.870 -0.206 0.000 1.095 37 L CA 2.791 57.399 54.840 -0.387 0.000 0.770 37 L CB -0.135 41.508 42.059 -0.693 0.000 0.914 37 L HN 0.097 8.010 8.230 -0.528 0.000 0.439 38 F N 0.137 119.932 119.950 -0.259 0.000 2.146 38 F HA -0.444 nan 4.527 nan 0.000 0.298 38 F C 1.256 176.984 175.800 -0.120 0.000 1.096 38 F CA 3.912 61.806 58.000 -0.178 0.000 1.275 38 F CB 0.114 39.039 39.000 -0.125 0.000 1.008 38 F HN -0.036 8.262 8.300 -0.003 0.000 0.480 39 R N -0.316 120.212 120.500 0.047 0.000 2.083 39 R HA -0.526 nan 4.340 nan 0.000 0.237 39 R C 1.964 178.205 176.300 -0.098 0.000 1.137 39 R CA 3.633 59.724 56.100 -0.016 0.000 0.951 39 R CB -0.212 30.118 30.300 0.049 0.000 0.851 39 R HN 0.204 8.548 8.270 0.124 0.000 0.434 40 A N -1.198 121.569 122.820 -0.089 0.000 1.908 40 A HA -0.233 nan 4.320 nan 0.000 0.218 40 A C 2.796 180.304 177.584 -0.127 0.000 1.181 40 A CA 2.911 54.914 52.037 -0.057 0.000 0.627 40 A CB -0.851 18.143 19.000 -0.009 0.000 0.818 40 A HN -0.273 7.829 8.150 -0.080 0.000 0.445 41 L N -2.343 118.702 121.223 -0.297 0.000 2.141 41 L HA -0.454 nan 4.340 nan 0.000 0.209 41 L C 2.087 178.774 176.870 -0.304 0.000 1.094 41 L CA 2.625 57.233 54.840 -0.387 0.000 0.763 41 L CB -0.495 41.284 42.059 -0.467 0.000 0.908 41 L HN -0.134 7.912 8.230 -0.307 0.000 0.437 42 N N -0.677 117.793 118.700 -0.384 0.000 2.270 42 N HA -0.221 nan 4.740 nan 0.000 0.181 42 N C 1.746 177.167 175.510 -0.148 0.000 1.016 42 N CA 2.590 55.446 53.050 -0.323 0.000 0.870 42 N CB -0.089 38.162 38.487 -0.392 0.000 0.979 42 N HN -0.142 7.954 8.380 -0.448 0.016 0.431 43 E N -1.296 118.844 120.200 -0.101 0.000 2.110 43 E HA -0.258 nan 4.350 nan 0.000 0.193 43 E C 1.348 177.943 176.600 -0.008 0.000 0.988 43 E CA 2.264 58.644 56.400 -0.034 0.000 0.804 43 E CB 0.208 29.904 29.700 -0.006 0.000 0.745 43 E HN -0.086 8.113 8.360 -0.122 0.087 0.458 44 S N -2.316 113.387 115.700 0.005 0.000 2.470 44 S HA -0.052 nan 4.470 nan 0.000 0.225 44 S C -0.022 174.586 174.600 0.013 0.000 1.006 44 S CA 1.527 59.755 58.200 0.047 0.000 0.934 44 S CB 0.880 64.174 63.200 0.156 0.000 0.778 44 S HN -0.638 7.573 8.310 -0.020 0.087 0.517 45 D N 0.853 121.236 120.400 -0.028 0.000 2.328 45 D HA 0.298 nan 4.640 nan 0.000 0.243 45 D C -1.520 174.749 176.300 -0.052 0.000 1.324 45 D CA -2.016 51.968 54.000 -0.025 0.000 0.966 45 D CB 1.444 42.239 40.800 -0.009 0.000 1.324 45 D HN -0.607 7.620 8.370 -0.064 0.104 0.549 46 P HA 0.110 nan 4.420 nan 0.000 0.245 46 P C -0.714 176.575 177.300 -0.019 0.000 1.212 46 P CA 0.735 63.811 63.100 -0.039 0.000 0.774 46 P CB 0.647 32.334 31.700 -0.022 0.000 0.999 47 T N -8.447 106.102 114.554 -0.009 0.000 2.993 47 T HA 0.237 nan 4.350 nan 0.000 0.260 47 T C 0.937 175.644 174.700 0.012 0.000 0.939 47 T CA -0.296 61.808 62.100 0.007 0.000 0.886 47 T CB 1.199 70.073 68.868 0.011 0.000 1.209 47 T HN -0.581 7.808 8.240 -0.013 -0.157 0.518 48 G N 2.491 111.294 108.800 0.006 0.000 2.616 48 G HA2 0.056 nan 3.960 nan 0.000 0.268 48 G HA3 0.056 nan 3.960 nan 0.000 0.268 48 G C -1.144 173.769 174.900 0.023 0.000 1.213 48 G CA -0.865 44.242 45.100 0.011 0.000 0.926 48 G HN -0.567 7.977 8.290 -0.002 -0.256 0.523 49 N N -1.208 117.506 118.700 0.023 0.000 2.492 49 N HA -0.118 nan 4.740 nan 0.000 0.260 49 N C -0.887 174.696 175.510 0.122 0.000 1.215 49 N CA 0.869 53.947 53.050 0.047 0.000 0.923 49 N CB 0.684 39.179 38.487 0.013 0.000 1.092 49 N HN 0.069 8.454 8.380 0.008 0.000 0.448 50 I N 0.626 121.310 120.570 0.190 0.000 2.498 50 I HA 0.333 nan 4.170 nan 0.000 0.290 50 I C -1.224 175.146 176.117 0.421 0.000 1.032 50 I CA -0.595 60.869 61.300 0.272 0.000 1.073 50 I CB 3.004 41.079 38.000 0.126 0.000 1.251 50 I HN -0.041 8.281 8.210 0.186 0.000 0.426 51 F N 9.567 129.690 119.950 0.287 0.000 2.653 51 F HA 0.358 nan 4.527 nan 0.000 0.327 51 F C -2.674 173.298 175.800 0.287 0.000 1.195 51 F CA -0.413 57.738 58.000 0.251 0.000 0.993 51 F CB 3.009 42.138 39.000 0.214 0.000 1.259 51 F HN 0.139 8.800 8.300 0.601 0.000 0.478 52 I N 0.712 121.027 120.570 -0.426 0.000 3.042 52 I HA 0.555 nan 4.170 nan 0.000 0.310 52 I C -2.033 173.908 176.117 -0.294 0.000 1.117 52 I CA -2.460 58.715 61.300 -0.207 0.000 1.003 52 I CB 3.567 41.436 38.000 -0.219 0.000 1.228 52 I HN 0.022 7.967 8.210 -0.442 0.000 0.443 53 S N 2.136 117.913 115.700 0.128 0.000 2.434 53 S HA 0.532 nan 4.470 nan 0.000 0.318 53 S C -0.551 174.065 174.600 0.027 0.000 1.062 53 S CA -3.802 54.427 58.200 0.048 0.000 1.116 53 S CB 1.385 64.692 63.200 0.178 0.000 0.977 53 S HN 0.325 9.178 8.310 0.905 0.000 0.480 54 P HA -0.197 nan 4.420 nan 0.000 0.215 54 P C 0.618 178.035 177.300 0.194 0.000 1.153 54 P CA 2.263 65.413 63.100 0.084 0.000 0.853 54 P CB 0.059 31.799 31.700 0.068 0.000 0.788 55 L N -3.232 118.095 121.223 0.172 0.000 2.046 55 L HA -0.291 nan 4.340 nan 0.000 0.208 55 L C 1.834 178.860 176.870 0.261 0.000 1.077 55 L CA 3.057 58.038 54.840 0.236 0.000 0.747 55 L CB -0.684 41.487 42.059 0.187 0.000 0.896 55 L HN -0.169 8.133 8.230 0.119 0.000 0.432 56 S N -0.421 115.414 115.700 0.225 0.000 2.359 56 S HA -0.351 nan 4.470 nan 0.000 0.224 56 S C 2.125 176.846 174.600 0.202 0.000 1.035 56 S CA 3.834 62.179 58.200 0.242 0.000 1.018 56 S CB -0.282 63.112 63.200 0.322 0.000 0.876 56 S HN -0.574 7.857 8.310 0.202 0.000 0.448 57 I N 0.892 121.550 120.570 0.146 0.000 2.202 57 I HA -0.511 nan 4.170 nan 0.000 0.242 57 I C 1.668 177.849 176.117 0.107 0.000 1.091 57 I CA 4.187 65.555 61.300 0.113 0.000 1.368 57 I CB -0.210 37.848 38.000 0.097 0.000 1.058 57 I HN -0.513 7.692 8.210 0.116 0.075 0.410 58 S N 0.562 116.356 115.700 0.156 0.000 2.400 58 S HA -0.367 nan 4.470 nan 0.000 0.232 58 S C 2.570 177.282 174.600 0.186 0.000 1.025 58 S CA 4.284 62.582 58.200 0.164 0.000 0.993 58 S CB -0.503 62.921 63.200 0.373 0.000 0.808 58 S HN 0.332 8.788 8.310 0.244 0.000 0.478 59 S N 2.230 117.997 115.700 0.112 0.000 2.355 59 S HA -0.235 nan 4.470 nan 0.000 0.222 59 S C 1.408 175.886 174.600 -0.204 0.000 1.031 59 S CA 3.824 61.923 58.200 -0.168 0.000 0.993 59 S CB -0.391 62.823 63.200 0.023 0.000 0.859 59 S HN -0.186 8.130 8.310 0.199 0.113 0.453 60 A N 1.927 124.725 122.820 -0.036 0.000 1.902 60 A HA -0.176 nan 4.320 nan 0.000 0.217 60 A C 1.966 179.528 177.584 -0.037 0.000 1.181 60 A CA 3.107 55.128 52.037 -0.026 0.000 0.623 60 A CB -0.711 18.332 19.000 0.071 0.000 0.818 60 A HN -0.274 7.903 8.150 0.045 0.000 0.443 61 L N -2.572 118.656 121.223 0.009 0.000 2.156 61 L HA -0.190 nan 4.340 nan 0.000 0.208 61 L C 2.347 179.322 176.870 0.176 0.000 1.095 61 L CA 2.090 56.969 54.840 0.065 0.000 0.770 61 L CB -1.408 40.645 42.059 -0.010 0.000 0.914 61 L HN 0.012 8.253 8.230 0.019 0.000 0.439 62 A N 0.273 123.118 122.820 0.042 0.000 1.930 62 A HA -0.326 nan 4.320 nan 0.000 0.217 62 A C 2.255 179.689 177.584 -0.250 0.000 1.175 62 A CA 3.153 55.084 52.037 -0.178 0.000 0.627 62 A CB -0.750 17.874 19.000 -0.627 0.000 0.815 62 A HN 0.183 8.230 8.150 -0.028 0.086 0.443 63 M N -1.657 117.634 119.600 -0.515 0.000 2.132 63 M HA -0.405 nan 4.480 nan 0.000 0.263 63 M C 2.438 178.721 176.300 -0.027 0.000 1.065 63 M CA 3.994 59.027 55.300 -0.445 0.000 1.122 63 M CB 0.145 32.477 32.600 -0.447 0.000 1.365 63 M HN -0.587 7.386 8.290 -0.528 0.000 0.411 64 I N -0.757 119.833 120.570 0.033 0.000 2.226 64 I HA -0.525 nan 4.170 nan 0.000 0.245 64 I C 2.065 178.279 176.117 0.161 0.000 1.100 64 I CA 3.669 65.026 61.300 0.095 0.000 1.374 64 I CB -0.072 37.960 38.000 0.053 0.000 1.057 64 I HN -0.252 7.946 8.210 -0.020 0.000 0.413 65 F N 0.831 120.817 119.950 0.059 0.000 2.202 65 F HA -0.356 nan 4.527 nan 0.000 0.301 65 F C 1.538 177.411 175.800 0.120 0.000 1.082 65 F CA 2.955 61.026 58.000 0.118 0.000 1.313 65 F CB -0.233 38.913 39.000 0.244 0.000 1.024 65 F HN -0.006 8.393 8.300 0.342 0.106 0.495 66 L N -1.931 119.276 121.223 -0.027 0.000 2.081 66 L HA -0.404 nan 4.340 nan 0.000 0.212 66 L C 1.945 178.804 176.870 -0.017 0.000 1.080 66 L CA 2.698 57.452 54.840 -0.144 0.000 0.754 66 L CB -0.499 41.509 42.059 -0.084 0.000 0.893 66 L HN -0.401 7.878 8.230 0.104 0.014 0.433 67 G N -4.927 103.874 108.800 0.003 0.000 3.126 67 G HA2 0.124 nan 3.960 nan 0.000 0.224 67 G HA3 0.124 nan 3.960 nan 0.000 0.224 67 G C -1.809 172.979 174.900 -0.186 0.000 1.142 67 G CA -0.478 44.472 45.100 -0.250 0.000 0.759 67 G HN -0.116 8.093 8.290 0.077 0.127 0.550 68 T N -2.689 111.803 114.554 -0.103 0.000 2.922 68 T HA 0.534 nan 4.350 nan 0.000 0.285 68 T C -0.814 173.857 174.700 -0.048 0.000 1.005 68 T CA -1.309 60.764 62.100 -0.045 0.000 1.061 68 T CB 0.957 69.863 68.868 0.063 0.000 1.007 68 T HN -0.614 7.393 8.240 -0.098 0.174 0.502 69 R N 1.177 121.665 120.500 -0.021 0.000 2.869 69 R HA 0.421 nan 4.340 nan 0.000 0.263 69 R C 0.525 176.834 176.300 0.014 0.000 1.066 69 R CA -2.122 53.971 56.100 -0.010 0.000 0.960 69 R CB 2.913 33.199 30.300 -0.023 0.000 1.221 69 R HN 0.439 8.698 8.270 -0.018 0.000 0.474 70 G N 1.082 109.893 108.800 0.019 0.000 2.527 70 G HA2 -0.428 nan 3.960 nan 0.000 0.268 70 G HA3 -0.428 nan 3.960 nan 0.000 0.268 70 G C 0.164 175.081 174.900 0.030 0.000 1.175 70 G CA 1.002 46.113 45.100 0.019 0.000 0.962 70 G HN 0.294 8.594 8.290 0.017 0.000 0.560 71 N N 2.242 120.953 118.700 0.018 0.000 2.416 71 N HA 0.024 nan 4.740 nan 0.000 0.177 71 N C 1.996 177.514 175.510 0.014 0.000 1.036 71 N CA 1.602 54.662 53.050 0.016 0.000 0.901 71 N CB 0.060 38.550 38.487 0.006 0.000 0.976 71 N HN 0.422 8.809 8.380 0.011 0.000 0.444 72 T N 3.479 118.039 114.554 0.011 0.000 2.635 72 T HA -0.354 nan 4.350 nan 0.000 0.267 72 T C 1.249 175.977 174.700 0.047 0.000 1.040 72 T CA 4.566 66.667 62.100 0.003 0.000 1.156 72 T CB -0.641 68.222 68.868 -0.007 0.000 0.863 72 T HN -0.093 8.152 8.240 0.009 0.000 0.430 73 A N 0.029 122.913 122.820 0.105 0.000 1.933 73 A HA -0.229 nan 4.320 nan 0.000 0.218 73 A C 1.430 179.151 177.584 0.228 0.000 1.175 73 A CA 2.978 55.172 52.037 0.262 0.000 0.628 73 A CB -0.811 18.334 19.000 0.242 0.000 0.814 73 A HN -0.426 7.669 8.150 0.074 0.100 0.444 74 A N -2.421 120.468 122.820 0.114 0.000 1.969 74 A HA -0.295 nan 4.320 nan 0.000 0.218 74 A C 2.435 180.008 177.584 -0.019 0.000 1.169 74 A CA 2.838 54.910 52.037 0.058 0.000 0.635 74 A CB -0.820 18.201 19.000 0.036 0.000 0.810 74 A HN -0.435 7.669 8.150 0.089 0.100 0.445 75 Q N -1.007 118.777 119.800 -0.027 0.000 2.046 75 Q HA -0.310 nan 4.340 nan 0.000 0.200 75 Q C 2.414 178.329 176.000 -0.142 0.000 0.975 75 Q CA 3.280 59.039 55.803 -0.073 0.000 0.836 75 Q CB 0.142 28.850 28.738 -0.050 0.000 0.896 75 Q HN -0.309 7.861 8.270 0.001 0.100 0.428 76 V N 0.025 119.861 119.914 -0.130 0.000 2.287 76 V HA -0.479 nan 4.120 nan 0.000 0.248 76 V C 1.811 177.619 176.094 -0.477 0.000 1.053 76 V CA 4.686 66.843 62.300 -0.239 0.000 1.027 76 V CB -0.796 30.974 31.823 -0.089 0.000 0.646 76 V HN -0.090 8.068 8.190 -0.054 0.000 0.447 77 S N -2.217 113.208 115.700 -0.457 0.000 2.423 77 S HA -0.357 nan 4.470 nan 0.000 0.231 77 S C 2.173 176.502 174.600 -0.452 0.000 1.014 77 S CA 3.175 61.036 58.200 -0.564 0.000 0.965 77 S CB -0.249 62.736 63.200 -0.357 0.000 0.785 77 S HN 0.231 8.395 8.310 -0.244 0.000 0.495 78 K N 2.761 122.947 120.400 -0.356 0.000 2.031 78 K HA -0.187 nan 4.320 nan 0.000 0.205 78 K C 2.571 178.788 176.600 -0.637 0.000 1.049 78 K CA 2.458 58.513 56.287 -0.387 0.000 0.939 78 K CB -0.018 32.339 32.500 -0.239 0.000 0.717 78 K HN -0.594 7.477 8.250 -0.272 0.015 0.438 79 A N 0.075 122.585 122.820 -0.516 0.000 1.929 79 A HA -0.136 nan 4.320 nan 0.000 0.216 79 A C 1.686 178.936 177.584 -0.557 0.000 1.176 79 A CA 2.586 54.343 52.037 -0.467 0.000 0.628 79 A CB -0.198 18.674 19.000 -0.212 0.000 0.816 79 A HN -0.219 7.689 8.150 -0.403 0.000 0.444 80 L N -5.688 115.068 121.223 -0.778 0.000 2.591 80 L HA 0.050 nan 4.340 nan 0.000 0.228 80 L C -0.567 175.889 176.870 -0.689 0.000 1.133 80 L CA 0.295 54.518 54.840 -1.027 0.000 0.880 80 L CB -0.245 40.628 42.059 -1.976 0.000 1.033 80 L HN -0.316 7.441 8.230 -0.788 0.000 0.450 81 Y N -6.962 113.066 120.300 -0.453 0.000 4.798 81 Y HA -0.437 nan 4.550 nan 0.000 0.237 81 Y C 0.961 176.823 175.900 -0.063 0.000 1.017 81 Y CA 1.607 59.574 58.100 -0.222 0.000 2.010 81 Y CB -3.193 35.184 38.460 -0.139 0.000 1.582 81 Y HN -0.586 6.909 8.280 -0.995 0.187 0.621 82 F N -0.055 119.805 119.950 -0.151 0.000 2.333 82 F HA -0.329 nan 4.527 nan 0.000 0.300 82 F C 1.813 177.561 175.800 -0.087 0.000 1.083 82 F CA 0.537 58.444 58.000 -0.154 0.000 1.395 82 F CB -1.401 37.349 39.000 -0.417 0.000 1.056 82 F HN -0.444 7.446 8.300 -0.582 0.061 0.529 83 D N -2.322 118.122 120.400 0.073 0.000 2.363 83 D HA -0.119 nan 4.640 nan 0.000 0.226 83 D C 1.073 177.423 176.300 0.084 0.000 1.020 83 D CA 1.519 55.562 54.000 0.073 0.000 0.892 83 D CB -0.854 39.955 40.800 0.014 0.000 0.900 83 D HN -0.390 7.913 8.370 -0.040 0.043 0.531 84 T N -6.139 108.482 114.554 0.112 0.000 3.069 84 T HA 0.117 nan 4.350 nan 0.000 0.252 84 T C -0.026 174.730 174.700 0.093 0.000 1.053 84 T CA -0.076 62.090 62.100 0.109 0.000 0.964 84 T CB 0.609 69.565 68.868 0.147 0.000 1.005 84 T HN -0.071 8.062 8.240 0.138 0.190 0.532 91 D N 0.615 121.030 120.400 0.024 0.000 2.716 91 D HA -0.275 nan 4.640 nan 0.000 0.239 91 D C 0.252 176.549 176.300 -0.006 0.000 1.125 91 D CA 0.944 54.957 54.000 0.021 0.000 0.681 91 D CB -1.086 39.726 40.800 0.021 0.000 1.070 91 D HN 0.524 8.916 8.370 0.036 0.000 0.432 92 I N 0.719 121.255 120.570 -0.057 0.000 2.145 92 I HA -0.507 nan 4.170 nan 0.000 0.244 92 I C 0.339 176.400 176.117 -0.093 0.000 1.075 92 I CA 3.296 64.521 61.300 -0.125 0.000 1.332 92 I CB 0.113 37.960 38.000 -0.256 0.000 1.033 92 I HN 0.084 8.272 8.210 -0.037 0.000 0.410 93 H N -3.372 115.757 119.070 0.098 0.000 2.470 93 H HA -0.019 nan 4.556 nan 0.000 0.289 93 H C 3.164 178.468 175.328 -0.041 0.000 1.033 93 H CA 3.097 59.182 56.048 0.061 0.000 1.331 93 H CB -0.785 29.009 29.762 0.053 0.000 1.414 93 H HN 0.213 8.398 8.280 -0.122 0.022 0.545 94 S N 0.445 116.188 115.700 0.073 0.000 2.387 94 S HA -0.166 nan 4.470 nan 0.000 0.226 94 S C 2.082 176.683 174.600 0.002 0.000 1.026 94 S CA 3.791 62.001 58.200 0.017 0.000 0.972 94 S CB -0.299 62.911 63.200 0.017 0.000 0.814 94 S HN -0.301 7.936 8.310 0.076 0.119 0.477 95 R N 1.004 121.506 120.500 0.003 0.000 2.092 95 R HA -0.207 nan 4.340 nan 0.000 0.231 95 R C 2.430 178.707 176.300 -0.039 0.000 1.119 95 R CA 2.212 58.293 56.100 -0.032 0.000 0.970 95 R CB -0.679 29.586 30.300 -0.058 0.000 0.864 95 R HN -0.189 8.087 8.270 0.009 0.000 0.440 96 F N 0.907 120.809 119.950 -0.080 0.000 2.186 96 F HA -0.249 nan 4.527 nan 0.000 0.299 96 F C 1.793 177.504 175.800 -0.149 0.000 1.090 96 F CA 3.912 61.862 58.000 -0.083 0.000 1.307 96 F CB -0.110 38.851 39.000 -0.066 0.000 1.019 96 F HN -0.023 8.286 8.300 0.147 0.079 0.489 97 Q N -0.255 119.534 119.800 -0.017 0.000 2.061 97 Q HA -0.450 nan 4.340 nan 0.000 0.204 97 Q C 2.518 178.509 176.000 -0.015 0.000 0.984 97 Q CA 3.682 59.437 55.803 -0.080 0.000 0.846 97 Q CB -0.197 28.477 28.738 -0.106 0.000 0.902 97 Q HN -0.173 8.076 8.270 -0.035 0.000 0.421 98 S N 0.296 115.990 115.700 -0.010 0.000 2.368 98 S HA -0.282 nan 4.470 nan 0.000 0.225 98 S C 2.245 176.849 174.600 0.005 0.000 1.030 98 S CA 3.431 61.627 58.200 -0.005 0.000 0.999 98 S CB -0.325 62.866 63.200 -0.014 0.000 0.844 98 S HN -0.459 7.842 8.310 -0.015 0.000 0.459 99 L N 2.047 123.269 121.223 -0.003 0.000 2.042 99 L HA -0.357 nan 4.340 nan 0.000 0.210 99 L C 1.119 178.029 176.870 0.067 0.000 1.076 99 L CA 3.143 57.985 54.840 0.003 0.000 0.749 99 L CB -0.246 41.765 42.059 -0.080 0.000 0.893 99 L HN 0.136 8.354 8.230 -0.019 0.000 0.432 100 N N -1.104 117.662 118.700 0.110 0.000 2.166 100 N HA -0.358 nan 4.740 nan 0.000 0.186 100 N C 2.272 177.832 175.510 0.084 0.000 1.019 100 N CA 3.092 56.217 53.050 0.125 0.000 0.856 100 N CB -0.758 37.804 38.487 0.127 0.000 0.993 100 N HN 0.281 8.730 8.380 0.115 0.000 0.426 101 A N -0.438 122.415 122.820 0.054 0.000 1.902 101 A HA -0.226 nan 4.320 nan 0.000 0.217 101 A C 1.644 179.258 177.584 0.049 0.000 1.181 101 A CA 2.755 54.816 52.037 0.042 0.000 0.623 101 A CB -0.510 18.503 19.000 0.022 0.000 0.818 101 A HN -0.413 7.659 8.150 0.044 0.104 0.443 102 D N -1.084 119.345 120.400 0.049 0.000 2.103 102 D HA -0.124 nan 4.640 nan 0.000 0.199 102 D C 2.392 178.740 176.300 0.081 0.000 0.978 102 D CA 2.260 56.293 54.000 0.054 0.000 0.829 102 D CB 0.331 41.155 40.800 0.040 0.000 0.981 102 D HN -0.625 7.770 8.370 0.042 0.000 0.464 103 I N 0.383 121.006 120.570 0.088 0.000 2.208 103 I HA -0.449 nan 4.170 nan 0.000 0.245 103 I C 1.667 177.866 176.117 0.137 0.000 1.097 103 I CA 3.407 64.776 61.300 0.115 0.000 1.363 103 I CB -0.040 38.025 38.000 0.109 0.000 1.051 103 I HN 0.036 8.292 8.210 0.077 0.000 0.413 104 N N -2.088 116.679 118.700 0.112 0.000 2.370 104 N HA 0.002 nan 4.740 nan 0.000 0.198 104 N C -0.925 174.629 175.510 0.073 0.000 1.156 104 N CA 0.083 53.194 53.050 0.102 0.000 0.839 104 N CB 0.226 38.769 38.487 0.093 0.000 0.989 104 N HN -0.424 8.016 8.380 0.100 0.000 0.468 105 K N 2.389 122.829 120.400 0.067 0.000 2.489 105 K HA 0.023 nan 4.320 nan 0.000 0.278 105 K C -1.107 175.500 176.600 0.012 0.000 1.000 105 K CA -0.959 55.351 56.287 0.037 0.000 1.012 105 K CB -0.739 31.783 32.500 0.037 0.000 0.903 105 K HN -0.429 7.690 8.250 0.084 0.181 0.485 106 P HA -0.054 nan 4.420 nan 0.000 0.276 106 P C 0.034 177.310 177.300 -0.041 0.000 1.244 106 P CA 0.128 63.218 63.100 -0.017 0.000 0.801 106 P CB 0.109 31.805 31.700 -0.006 0.000 1.006 107 G N -0.540 108.224 108.800 -0.060 0.000 2.136 107 G HA2 -0.367 nan 3.960 nan 0.000 0.242 107 G HA3 -0.367 nan 3.960 nan 0.000 0.242 107 G C -0.636 174.192 174.900 -0.120 0.000 0.989 107 G CA -0.454 44.604 45.100 -0.070 0.000 0.682 107 G HN 0.468 8.723 8.290 -0.058 0.000 0.522 108 A N -0.008 122.682 122.820 -0.217 0.000 2.322 108 A HA 0.227 nan 4.320 nan 0.000 0.269 108 A C -1.613 175.722 177.584 -0.415 0.000 1.094 108 A CA -1.744 50.037 52.037 -0.426 0.000 0.807 108 A CB 0.015 18.514 19.000 -0.834 0.000 1.047 108 A HN -0.114 7.918 8.150 -0.197 0.000 0.487 109 P HA 0.029 nan 4.420 nan 0.000 0.255 109 P C -2.467 174.802 177.300 -0.051 0.000 1.357 109 P CA 0.489 63.509 63.100 -0.134 0.000 0.839 109 P CB 0.185 31.891 31.700 0.009 0.000 1.356 110 Y N -5.303 115.022 120.300 0.043 0.000 2.655 110 Y HA 0.537 nan 4.550 nan 0.000 0.336 110 Y C -2.024 173.886 175.900 0.017 0.000 1.154 110 Y CA -3.600 54.507 58.100 0.011 0.000 1.055 110 Y CB 1.944 40.457 38.460 0.089 0.000 1.295 110 Y HN -0.995 6.705 8.280 -0.791 0.105 0.465 111 I N 2.392 123.070 120.570 0.180 0.000 2.321 111 I HA 0.260 nan 4.170 nan 0.000 0.291 111 I C -1.714 174.588 176.117 0.308 0.000 0.998 111 I CA -1.182 60.222 61.300 0.172 0.000 1.227 111 I CB -0.115 37.977 38.000 0.152 0.000 1.368 111 I HN 0.380 8.626 8.210 0.061 0.000 0.466 112 L N 7.969 129.407 121.223 0.358 0.000 2.516 112 L HA 0.443 nan 4.340 nan 0.000 0.267 112 L C -2.026 174.999 176.870 0.257 0.000 0.957 112 L CA -0.736 54.321 54.840 0.362 0.000 0.860 112 L CB 2.982 45.310 42.059 0.449 0.000 1.265 112 L HN 0.200 8.594 8.230 0.274 0.000 0.403 113 K N 6.552 127.099 120.400 0.245 0.000 2.443 113 K HA 0.493 nan 4.320 nan 0.000 0.252 113 K C -2.395 174.313 176.600 0.180 0.000 0.933 113 K CA -1.442 54.959 56.287 0.190 0.000 0.792 113 K CB 3.513 36.113 32.500 0.167 0.000 1.185 113 K HN 0.748 9.161 8.250 0.271 0.000 0.425 114 L N 4.084 125.406 121.223 0.164 0.000 2.406 114 L HA 0.568 nan 4.340 nan 0.000 0.270 114 L C -2.087 174.895 176.870 0.186 0.000 0.982 114 L CA -0.710 54.237 54.840 0.178 0.000 0.843 114 L CB 2.053 44.224 42.059 0.187 0.000 1.225 114 L HN 0.331 9.002 8.230 0.153 -0.350 0.412 115 A N 7.370 130.315 122.820 0.209 0.000 2.401 115 A HA 0.482 nan 4.320 nan 0.000 0.310 115 A C -2.486 175.335 177.584 0.396 0.000 1.075 115 A CA -1.374 50.836 52.037 0.287 0.000 0.746 115 A CB 3.609 22.786 19.000 0.294 0.000 1.277 115 A HN 0.947 9.215 8.150 0.198 0.000 0.425 116 N N 0.168 119.068 118.700 0.334 0.000 2.265 116 N HA 0.848 nan 4.740 nan 0.000 0.300 116 N C -2.026 173.492 175.510 0.013 0.000 1.148 116 N CA -0.280 52.894 53.050 0.206 0.000 0.772 116 N CB 4.187 42.745 38.487 0.118 0.000 1.434 116 N HN 0.322 8.872 8.380 0.283 0.000 0.481 117 R N -0.455 119.940 120.500 -0.175 0.000 2.663 117 R HA 0.550 nan 4.340 nan 0.000 0.267 117 R C -2.761 173.320 176.300 -0.365 0.000 1.038 117 R CA -0.217 55.590 56.100 -0.488 0.000 0.886 117 R CB 4.194 33.797 30.300 -1.162 0.000 1.249 117 R HN 0.613 8.846 8.270 -0.061 0.000 0.463 118 L N 2.691 123.639 121.223 -0.458 0.000 2.341 118 L HA 0.666 nan 4.340 nan 0.000 0.278 118 L C -2.008 174.603 176.870 -0.432 0.000 1.005 118 L CA -0.813 53.840 54.840 -0.312 0.000 0.818 118 L CB 3.159 45.032 42.059 -0.310 0.000 1.259 118 L HN 0.427 8.320 8.230 -0.563 0.000 0.418 119 Y N 3.071 123.313 120.300 -0.097 0.000 2.328 119 Y HA 0.541 nan 4.550 nan 0.000 0.336 119 Y C -0.746 175.222 175.900 0.114 0.000 0.960 119 Y CA -1.529 56.543 58.100 -0.047 0.000 1.134 119 Y CB 2.712 41.173 38.460 0.003 0.000 1.166 119 Y HN 0.744 9.126 8.280 0.170 0.000 0.464 120 G N 2.246 111.148 108.800 0.171 0.000 2.482 120 G HA2 0.503 nan 3.960 nan 0.000 0.317 120 G HA3 0.503 nan 3.960 nan 0.000 0.317 120 G C -2.421 172.696 174.900 0.362 0.000 1.241 120 G CA -1.847 43.455 45.100 0.338 0.000 0.967 120 G HN 0.921 9.241 8.290 0.051 0.000 0.482 121 E N 2.962 123.490 120.200 0.547 0.000 2.417 121 E HA -0.137 nan 4.350 nan 0.000 0.261 121 E C 1.446 178.225 176.600 0.298 0.000 1.000 121 E CA -1.336 55.302 56.400 0.396 0.000 0.919 121 E CB 0.298 30.234 29.700 0.394 0.000 0.955 121 E HN 0.122 8.782 8.360 0.651 0.091 0.455 122 K N 8.470 128.963 120.400 0.155 0.000 2.077 122 K HA -0.362 nan 4.320 nan 0.000 0.213 122 K C 1.071 177.754 176.600 0.137 0.000 1.051 122 K CA 3.053 59.410 56.287 0.117 0.000 0.929 122 K CB -0.121 32.416 32.500 0.062 0.000 0.715 122 K HN 0.489 8.792 8.250 0.088 0.000 0.451 123 T N -6.567 108.074 114.554 0.145 0.000 3.107 123 T HA 0.001 nan 4.350 nan 0.000 0.249 123 T C 0.184 174.944 174.700 0.102 0.000 1.096 123 T CA -0.359 61.804 62.100 0.105 0.000 1.012 123 T CB 0.116 69.037 68.868 0.088 0.000 0.977 123 T HN -0.585 7.977 8.240 0.164 -0.223 0.527 124 Y N 2.649 122.952 120.300 0.005 0.000 2.376 124 Y HA 0.041 nan 4.550 nan 0.000 0.325 124 Y C -1.312 174.455 175.900 -0.222 0.000 1.199 124 Y CA -0.246 57.764 58.100 -0.149 0.000 1.206 124 Y CB 2.120 40.446 38.460 -0.223 0.000 1.229 124 Y HN -0.517 7.759 8.280 0.291 0.178 0.480 125 N N 3.371 121.504 118.700 -0.945 0.000 2.424 125 N HA 0.115 nan 4.740 nan 0.000 0.271 125 N C -1.474 173.648 175.510 -0.647 0.000 0.985 125 N CA -0.487 52.238 53.050 -0.542 0.000 0.921 125 N CB 1.989 40.220 38.487 -0.426 0.000 1.149 125 N HN -0.010 7.318 8.380 -1.752 0.000 0.492 126 F N 0.069 120.012 119.950 -0.011 0.000 2.507 126 F HA 0.136 nan 4.527 nan 0.000 0.327 126 F C -0.043 175.794 175.800 0.062 0.000 1.068 126 F CA -1.162 56.893 58.000 0.092 0.000 0.965 126 F CB 2.731 41.857 39.000 0.211 0.000 1.192 126 F HN 0.055 8.473 8.300 0.197 0.000 0.476 127 L N 1.404 122.787 121.223 0.266 0.000 2.453 127 L HA -0.001 nan 4.340 nan 0.000 0.272 127 L C 1.470 178.458 176.870 0.196 0.000 1.182 127 L CA -0.063 54.882 54.840 0.174 0.000 0.858 127 L CB 0.379 42.520 42.059 0.136 0.000 1.120 127 L HN 0.417 8.698 8.230 0.282 0.118 0.474 128 A N 4.643 127.528 122.820 0.110 0.000 1.908 128 A HA -0.430 nan 4.320 nan 0.000 0.218 128 A C 1.897 179.512 177.584 0.052 0.000 1.181 128 A CA 3.477 55.555 52.037 0.068 0.000 0.627 128 A CB -0.721 18.300 19.000 0.035 0.000 0.818 128 A HN 0.666 8.865 8.150 0.082 0.000 0.445 129 D N -2.230 118.207 120.400 0.063 0.000 2.178 129 D HA -0.180 nan 4.640 nan 0.000 0.202 129 D C 1.596 177.924 176.300 0.046 0.000 0.974 129 D CA 2.547 56.570 54.000 0.038 0.000 0.841 129 D CB -0.242 40.581 40.800 0.038 0.000 0.953 129 D HN 0.277 8.688 8.370 0.069 0.000 0.478 130 F N 0.781 120.715 119.950 -0.026 0.000 2.084 130 F HA -0.230 nan 4.527 nan 0.000 0.296 130 F C 1.140 176.903 175.800 -0.061 0.000 1.111 130 F CA 2.740 60.714 58.000 -0.043 0.000 1.224 130 F CB 0.139 39.141 39.000 0.002 0.000 0.991 130 F HN -0.957 7.476 8.300 0.250 0.016 0.471 131 L N -1.915 119.176 121.223 -0.220 0.000 2.046 131 L HA -0.517 nan 4.340 nan 0.000 0.208 131 L C 2.153 178.862 176.870 -0.268 0.000 1.077 131 L CA 3.079 57.719 54.840 -0.333 0.000 0.747 131 L CB -0.635 41.342 42.059 -0.136 0.000 0.896 131 L HN -0.414 7.862 8.230 0.076 0.000 0.432 132 A N -1.338 121.388 122.820 -0.157 0.000 1.902 132 A HA -0.367 nan 4.320 nan 0.000 0.217 132 A C 2.045 179.543 177.584 -0.145 0.000 1.181 132 A CA 3.366 55.329 52.037 -0.122 0.000 0.623 132 A CB -0.943 18.014 19.000 -0.072 0.000 0.818 132 A HN 0.309 8.396 8.150 -0.104 0.000 0.443 133 S N -1.923 113.675 115.700 -0.170 0.000 2.368 133 S HA -0.338 nan 4.470 nan 0.000 0.224 133 S C 2.336 176.831 174.600 -0.175 0.000 1.029 133 S CA 4.641 62.741 58.200 -0.167 0.000 0.988 133 S CB -0.085 63.011 63.200 -0.173 0.000 0.838 133 S HN -0.142 8.068 8.310 -0.167 0.000 0.462 134 T N 0.472 114.844 114.554 -0.303 0.000 2.867 134 T HA -0.243 nan 4.350 nan 0.000 0.268 134 T C 2.131 176.764 174.700 -0.112 0.000 1.057 134 T CA 3.834 65.802 62.100 -0.221 0.000 1.136 134 T CB -0.650 67.905 68.868 -0.522 0.000 0.874 134 T HN -0.210 7.755 8.240 -0.458 0.000 0.466 135 Q N 2.416 122.115 119.800 -0.168 0.000 2.049 135 Q HA -0.219 nan 4.340 nan 0.000 0.198 135 Q C 2.326 178.274 176.000 -0.086 0.000 0.971 135 Q CA 3.147 58.877 55.803 -0.121 0.000 0.833 135 Q CB -0.166 28.491 28.738 -0.134 0.000 0.896 135 Q HN -0.230 7.895 8.270 -0.225 0.009 0.434 136 K N -1.107 119.237 120.400 -0.094 0.000 2.097 136 K HA -0.244 nan 4.320 nan 0.000 0.205 136 K C 2.169 178.701 176.600 -0.113 0.000 1.050 136 K CA 2.722 58.958 56.287 -0.086 0.000 0.938 136 K CB 0.145 32.598 32.500 -0.078 0.000 0.718 136 K HN 0.065 8.250 8.250 -0.108 0.000 0.442 137 M N -4.833 114.672 119.600 -0.159 0.000 2.486 137 M HA -0.084 nan 4.480 nan 0.000 0.264 137 M C 0.810 176.749 176.300 -0.602 0.000 1.125 137 M CA 1.477 56.571 55.300 -0.343 0.000 1.144 137 M CB 1.205 33.582 32.600 -0.372 0.000 1.353 137 M HN -0.192 8.027 8.290 -0.120 0.000 0.466 138 Y N -6.802 113.456 120.300 -0.070 0.000 2.527 138 Y HA 0.013 nan 4.550 nan 0.000 0.247 138 Y C -0.287 175.590 175.900 -0.040 0.000 1.138 138 Y CA -0.457 57.605 58.100 -0.063 0.000 1.228 138 Y CB 2.169 40.552 38.460 -0.129 0.000 1.252 138 Y HN -0.581 7.669 8.280 -0.050 0.000 0.531 139 G N -1.884 106.931 108.800 0.024 0.000 2.179 139 G HA2 -0.458 nan 3.960 nan 0.000 0.257 139 G HA3 -0.458 nan 3.960 nan 0.000 0.257 139 G C -0.993 173.911 174.900 0.006 0.000 1.010 139 G CA 0.261 45.370 45.100 0.016 0.000 0.736 139 G HN -0.554 7.721 8.290 -0.025 0.000 0.513 140 A N 1.197 124.003 122.820 -0.022 0.000 2.302 140 A HA 0.199 nan 4.320 nan 0.000 0.295 140 A C -1.062 176.419 177.584 -0.173 0.000 1.235 140 A CA -0.835 51.141 52.037 -0.102 0.000 0.876 140 A CB 0.509 19.430 19.000 -0.131 0.000 1.133 140 A HN -0.612 7.514 8.150 -0.005 0.022 0.533 141 E N 3.288 123.365 120.200 -0.205 0.000 2.318 141 E HA 0.075 nan 4.350 nan 0.000 0.265 141 E C -1.581 174.820 176.600 -0.332 0.000 1.069 141 E CA -1.221 55.041 56.400 -0.230 0.000 0.893 141 E CB 1.958 31.547 29.700 -0.185 0.000 1.076 141 E HN 0.076 8.316 8.360 -0.199 0.000 0.414 142 L N 1.481 122.527 121.223 -0.294 0.000 2.265 142 L HA 0.378 nan 4.340 nan 0.000 0.288 142 L C -1.118 175.554 176.870 -0.330 0.000 1.058 142 L CA -0.548 54.095 54.840 -0.328 0.000 0.809 142 L CB 0.973 42.877 42.059 -0.258 0.000 1.179 142 L HN 0.160 8.250 8.230 -0.233 0.000 0.429 143 A N 8.518 131.057 122.820 -0.467 0.000 2.292 143 A HA 0.442 nan 4.320 nan 0.000 0.319 143 A C -1.780 175.683 177.584 -0.202 0.000 1.206 143 A CA -1.334 50.468 52.037 -0.392 0.000 0.835 143 A CB 2.088 20.673 19.000 -0.692 0.000 1.164 143 A HN 1.010 8.686 8.150 -0.615 0.105 0.505 144 S N 2.875 118.514 115.700 -0.102 0.000 2.438 144 S HA 0.621 nan 4.470 nan 0.000 0.293 144 S C -0.561 174.006 174.600 -0.055 0.000 1.141 144 S CA -0.605 57.572 58.200 -0.037 0.000 1.080 144 S CB 0.366 63.559 63.200 -0.011 0.000 0.978 144 S HN 0.064 8.312 8.310 -0.103 0.000 0.479 145 V N 0.337 120.177 119.914 -0.124 0.000 3.126 145 V HA 0.473 nan 4.120 nan 0.000 0.314 145 V C -2.269 173.665 176.094 -0.267 0.000 1.138 145 V CA -2.884 59.267 62.300 -0.249 0.000 1.034 145 V CB 4.041 35.576 31.823 -0.480 0.000 1.075 145 V HN 0.767 8.891 8.190 -0.110 0.000 0.442 146 D N 0.369 120.638 120.400 -0.219 0.000 2.564 146 D HA 0.278 nan 4.640 nan 0.000 0.226 146 D C 0.444 176.714 176.300 -0.050 0.000 1.149 146 D CA -1.536 52.409 54.000 -0.092 0.000 0.994 146 D CB -0.833 39.946 40.800 -0.035 0.000 1.029 146 D HN 0.162 8.407 8.370 -0.208 0.000 0.517 147 F N 3.295 123.268 119.950 0.038 0.000 2.186 147 F HA -0.258 nan 4.527 nan 0.000 0.299 147 F C 0.916 176.726 175.800 0.017 0.000 1.090 147 F CA 2.393 60.404 58.000 0.020 0.000 1.307 147 F CB 0.146 39.155 39.000 0.015 0.000 1.019 147 F HN -0.208 8.140 8.300 -0.037 -0.071 0.489 148 Q N -2.089 117.839 119.800 0.214 0.000 2.515 148 Q HA -0.232 nan 4.340 nan 0.000 0.212 148 Q C 0.598 176.651 176.000 0.090 0.000 0.970 148 Q CA 0.074 55.956 55.803 0.131 0.000 0.941 148 Q CB -0.361 28.445 28.738 0.113 0.000 0.998 148 Q HN -0.616 8.014 8.270 0.208 -0.235 0.518 149 A N 1.625 124.475 122.820 0.050 0.000 3.492 149 A HA -0.066 nan 4.320 nan 0.000 0.275 149 A C -0.911 176.705 177.584 0.053 0.000 2.189 149 A CA -0.343 51.715 52.037 0.036 0.000 1.502 149 A CB -1.183 17.824 19.000 0.012 0.000 0.762 149 A HN -0.150 8.037 8.150 0.062 0.000 0.564 150 P HA -0.146 nan 4.420 nan 0.000 0.222 150 P C 1.206 178.569 177.300 0.105 0.000 1.147 150 P CA 1.904 65.102 63.100 0.164 0.000 0.790 150 P CB -0.034 31.761 31.700 0.159 0.000 0.780 151 E N -1.536 118.698 120.200 0.057 0.000 2.072 151 E HA -0.234 nan 4.350 nan 0.000 0.190 151 E C 2.416 179.025 176.600 0.016 0.000 0.982 151 E CA 3.260 59.681 56.400 0.035 0.000 0.803 151 E CB -1.015 28.699 29.700 0.024 0.000 0.755 151 E HN 0.584 8.944 8.360 0.051 0.030 0.453 152 D N -0.129 120.274 120.400 0.005 0.000 2.117 152 D HA -0.231 nan 4.640 nan 0.000 0.197 152 D C 2.088 178.361 176.300 -0.046 0.000 0.987 152 D CA 3.029 57.019 54.000 -0.016 0.000 0.829 152 D CB -0.671 40.117 40.800 -0.019 0.000 0.961 152 D HN -0.674 7.703 8.370 0.011 0.000 0.460 153 A N -0.289 122.491 122.820 -0.067 0.000 1.902 153 A HA -0.296 nan 4.320 nan 0.000 0.217 153 A C 1.902 179.423 177.584 -0.105 0.000 1.181 153 A CA 3.110 55.049 52.037 -0.164 0.000 0.623 153 A CB -0.597 18.217 19.000 -0.310 0.000 0.818 153 A HN -0.154 7.973 8.150 -0.038 0.000 0.443 154 R N -1.712 118.790 120.500 0.004 0.000 2.073 154 R HA -0.351 nan 4.340 nan 0.000 0.234 154 R C 2.283 178.562 176.300 -0.036 0.000 1.134 154 R CA 3.611 59.715 56.100 0.007 0.000 0.952 154 R CB -0.071 30.250 30.300 0.035 0.000 0.850 154 R HN 0.033 8.145 8.270 0.038 0.180 0.433 155 K N -1.845 118.539 120.400 -0.026 0.000 2.148 155 K HA -0.308 nan 4.320 nan 0.000 0.204 155 K C 2.082 178.668 176.600 -0.024 0.000 1.050 155 K CA 3.391 59.668 56.287 -0.018 0.000 0.942 155 K CB -0.289 32.207 32.500 -0.007 0.000 0.724 155 K HN -0.174 8.066 8.250 -0.018 0.000 0.446 156 E N 0.660 120.827 120.200 -0.055 0.000 2.051 156 E HA -0.279 nan 4.350 nan 0.000 0.192 156 E C 2.383 178.934 176.600 -0.082 0.000 0.991 156 E CA 3.105 59.480 56.400 -0.042 0.000 0.799 156 E CB -0.113 29.555 29.700 -0.054 0.000 0.748 156 E HN -0.268 8.050 8.360 -0.070 0.000 0.449 157 I N -0.314 120.068 120.570 -0.313 0.000 2.163 157 I HA -0.593 nan 4.170 nan 0.000 0.243 157 I C 2.071 178.196 176.117 0.014 0.000 1.085 157 I CA 4.177 65.238 61.300 -0.398 0.000 1.347 157 I CB -0.309 37.403 38.000 -0.480 0.000 1.044 157 I HN -0.091 7.923 8.210 -0.327 0.000 0.408 158 N N -0.836 117.866 118.700 0.004 0.000 2.166 158 N HA -0.290 nan 4.740 nan 0.000 0.186 158 N C 2.591 178.137 175.510 0.059 0.000 1.019 158 N CA 3.074 56.150 53.050 0.043 0.000 0.856 158 N CB -0.772 37.725 38.487 0.016 0.000 0.993 158 N HN -0.048 8.306 8.380 -0.043 0.000 0.426 159 E N 0.721 120.959 120.200 0.064 0.000 2.110 159 E HA -0.278 nan 4.350 nan 0.000 0.193 159 E C 2.150 178.816 176.600 0.109 0.000 0.988 159 E CA 3.337 59.775 56.400 0.064 0.000 0.804 159 E CB -0.256 29.482 29.700 0.064 0.000 0.745 159 E HN -0.078 8.311 8.360 0.048 0.000 0.458 160 W N 0.945 122.261 121.300 0.027 0.000 2.355 160 W HA -0.324 nan 4.660 nan 0.000 0.309 160 W C 2.060 178.606 176.519 0.045 0.000 1.206 160 W CA 4.785 62.170 57.345 0.066 0.000 1.284 160 W CB 0.068 29.635 29.460 0.178 0.000 1.145 160 W HN -0.333 7.963 8.180 0.329 0.082 0.502 161 V N -0.525 119.448 119.914 0.097 0.000 2.343 161 V HA -0.616 nan 4.120 nan 0.000 0.247 161 V C 2.268 178.257 176.094 -0.176 0.000 1.051 161 V CA 4.636 66.878 62.300 -0.096 0.000 1.036 161 V CB -0.949 30.934 31.823 0.100 0.000 0.654 161 V HN -0.200 8.179 8.190 0.315 0.000 0.451 162 K N -0.141 120.196 120.400 -0.104 0.000 2.032 162 K HA -0.375 nan 4.320 nan 0.000 0.209 162 K C 2.072 178.553 176.600 -0.199 0.000 1.048 162 K CA 3.651 59.862 56.287 -0.125 0.000 0.927 162 K CB -0.333 32.121 32.500 -0.075 0.000 0.712 162 K HN 0.163 8.392 8.250 -0.035 0.000 0.441 163 G N -2.573 106.095 108.800 -0.219 0.000 2.418 163 G HA2 -0.276 nan 3.960 nan 0.000 0.217 163 G HA3 -0.276 nan 3.960 nan 0.000 0.217 163 G C 2.349 177.027 174.900 -0.369 0.000 1.158 163 G CA 1.884 46.827 45.100 -0.261 0.000 0.771 163 G HN 0.015 8.201 8.290 -0.174 0.000 0.545 164 Q N 0.139 119.629 119.800 -0.517 0.000 2.226 164 Q HA -0.174 nan 4.340 nan 0.000 0.204 164 Q C 2.561 178.327 176.000 -0.390 0.000 0.975 164 Q CA 2.242 57.741 55.803 -0.508 0.000 0.866 164 Q CB -0.193 28.110 28.738 -0.725 0.000 0.915 164 Q HN 0.060 7.952 8.270 -0.630 0.000 0.440 165 T N -7.622 106.728 114.554 -0.341 0.000 3.186 165 T HA 0.199 nan 4.350 nan 0.000 0.257 165 T C -0.289 174.130 174.700 -0.468 0.000 1.029 165 T CA -1.472 60.469 62.100 -0.265 0.000 0.916 165 T CB -0.398 68.429 68.868 -0.069 0.000 1.041 165 T HN -0.404 7.513 8.240 -0.321 0.130 0.562 166 E N -0.447 119.398 120.200 -0.591 0.000 2.403 166 E HA -0.547 nan 4.350 nan 0.000 0.241 166 E C 0.289 176.715 176.600 -0.291 0.000 1.201 166 E CA 0.458 56.573 56.400 -0.475 0.000 0.721 166 E CB -2.656 26.651 29.700 -0.655 0.000 1.245 166 E HN -0.312 7.637 8.360 -0.552 0.080 0.392 167 G N -5.391 103.260 108.800 -0.249 0.000 2.176 167 G HA2 -0.434 nan 3.960 nan 0.000 0.253 167 G HA3 -0.434 nan 3.960 nan 0.000 0.253 167 G C 0.169 174.928 174.900 -0.235 0.000 0.979 167 G CA 0.693 45.674 45.100 -0.199 0.000 0.641 167 G HN 0.284 8.386 8.290 -0.262 0.031 0.530 168 K N -0.654 119.572 120.400 -0.290 0.000 2.296 168 K HA 0.010 nan 4.320 nan 0.000 0.200 168 K C -0.127 176.319 176.600 -0.256 0.000 1.048 168 K CA 0.232 56.243 56.287 -0.460 0.000 0.966 168 K CB 0.628 32.734 32.500 -0.657 0.000 0.754 168 K HN -0.040 7.866 8.250 -0.255 0.191 0.466 169 I N 0.646 121.142 120.570 -0.124 0.000 2.621 169 I HA 0.370 nan 4.170 nan 0.000 0.276 169 I C -1.363 174.725 176.117 -0.048 0.000 1.118 169 I CA -3.885 57.389 61.300 -0.044 0.000 1.159 169 I CB -0.221 37.782 38.000 0.005 0.000 1.357 169 I HN -0.513 7.618 8.210 -0.132 0.000 0.513 170 P HA -0.005 nan 4.420 nan 0.000 0.231 170 P C -0.795 176.496 177.300 -0.015 0.000 1.168 170 P CA 0.779 63.852 63.100 -0.044 0.000 0.779 170 P CB 0.475 32.143 31.700 -0.052 0.000 0.844 171 E N -0.276 119.923 120.200 -0.001 0.000 3.074 171 E HA 0.117 nan 4.350 nan 0.000 0.287 171 E C -0.320 176.294 176.600 0.025 0.000 1.194 171 E CA -0.922 55.484 56.400 0.011 0.000 0.836 171 E CB -0.113 29.592 29.700 0.008 0.000 1.468 171 E HN -0.295 8.033 8.360 -0.001 0.032 0.383 172 L N 3.301 124.546 121.223 0.037 0.000 2.042 172 L HA -0.135 nan 4.340 nan 0.000 0.210 172 L C -0.937 175.964 176.870 0.052 0.000 1.076 172 L CA 2.119 56.991 54.840 0.054 0.000 0.749 172 L CB 0.531 42.639 42.059 0.081 0.000 0.893 172 L HN 0.216 8.518 8.230 0.037 -0.049 0.432 173 L N -2.505 118.743 121.223 0.042 0.000 2.319 173 L HA 0.222 nan 4.340 nan 0.000 0.281 173 L C -1.421 175.465 176.870 0.025 0.000 1.005 173 L CA -1.234 53.627 54.840 0.036 0.000 0.828 173 L CB 0.734 42.812 42.059 0.032 0.000 1.227 173 L HN -0.374 8.227 8.230 0.037 -0.348 0.415 174 V N -1.301 118.627 119.914 0.023 0.000 3.036 174 V HA 0.230 nan 4.120 nan 0.000 0.308 174 V C -0.197 175.907 176.094 0.016 0.000 1.070 174 V CA -3.474 58.837 62.300 0.018 0.000 1.056 174 V CB 0.901 32.733 31.823 0.016 0.000 1.084 174 V HN 0.335 8.540 8.190 0.026 0.000 0.471 175 K N 2.436 122.845 120.400 0.014 0.000 2.543 175 K HA -0.478 nan 4.320 nan 0.000 0.279 175 K C 1.012 177.619 176.600 0.013 0.000 1.001 175 K CA 2.416 58.712 56.287 0.014 0.000 1.088 175 K CB -0.282 32.226 32.500 0.013 0.000 0.863 175 K HN 0.588 8.846 8.250 0.013 0.000 0.488 176 G N 4.758 113.565 108.800 0.012 0.000 2.234 176 G HA2 -0.335 nan 3.960 nan 0.000 0.235 176 G HA3 -0.335 nan 3.960 nan 0.000 0.235 176 G C 0.400 175.300 174.900 0.001 0.000 0.997 176 G CA 0.149 45.253 45.100 0.008 0.000 0.623 176 G HN 0.813 9.113 8.290 0.015 0.000 0.514 177 M N 0.559 120.160 119.600 0.002 0.000 2.254 177 M HA -0.053 nan 4.480 nan 0.000 0.265 177 M C -0.349 175.928 176.300 -0.038 0.000 1.066 177 M CA 0.894 56.189 55.300 -0.008 0.000 1.123 177 M CB 0.623 33.227 32.600 0.007 0.000 1.388 177 M HN -0.164 8.052 8.290 0.009 0.078 0.425 178 V N -8.121 111.775 119.914 -0.031 0.000 2.864 178 V HA 0.450 nan 4.120 nan 0.000 0.314 178 V C 0.399 176.472 176.094 -0.035 0.000 1.073 178 V CA -1.912 60.340 62.300 -0.080 0.000 0.956 178 V CB 2.480 34.282 31.823 -0.036 0.000 1.023 178 V HN -0.613 7.576 8.190 -0.003 0.000 0.435 179 M N -1.844 117.744 119.600 -0.021 0.000 2.731 179 M HA -0.503 nan 4.480 nan 0.000 0.140 179 M C -0.304 175.910 176.300 -0.142 0.000 0.698 179 M CA 1.348 56.622 55.300 -0.045 0.000 0.486 179 M CB -1.308 31.283 32.600 -0.016 0.000 1.804 179 M HN 0.454 8.728 8.290 -0.027 0.000 0.378 180 T N 0.337 114.739 114.554 -0.254 0.000 2.870 180 T HA -0.093 nan 4.350 nan 0.000 0.300 180 T C -0.097 174.315 174.700 -0.479 0.000 0.989 180 T CA 0.553 62.339 62.100 -0.524 0.000 1.139 180 T CB 0.148 68.423 68.868 -0.989 0.000 0.920 180 T HN -0.176 7.942 8.240 -0.204 0.000 0.537 181 K N 3.132 123.291 120.400 -0.402 0.000 2.387 181 K HA 0.437 nan 4.320 nan 0.000 0.197 181 K C -1.489 175.149 176.600 0.063 0.000 1.127 181 K CA -0.307 55.828 56.287 -0.254 0.000 0.950 181 K CB 2.445 34.525 32.500 -0.700 0.000 1.017 181 K HN 0.594 8.598 8.250 -0.410 0.000 0.519 182 L N -2.263 118.939 121.223 -0.035 0.000 2.482 182 L HA 0.481 nan 4.340 nan 0.000 0.263 182 L C -2.784 174.110 176.870 0.039 0.000 0.957 182 L CA -0.195 54.737 54.840 0.154 0.000 0.836 182 L CB 3.682 45.861 42.059 0.200 0.000 1.324 182 L HN -0.604 7.490 8.230 -0.226 0.000 0.406 183 V N 5.962 125.987 119.914 0.185 0.000 2.444 183 V HA 0.613 nan 4.120 nan 0.000 0.294 183 V C -1.487 174.705 176.094 0.163 0.000 1.022 183 V CA -1.325 61.060 62.300 0.141 0.000 0.850 183 V CB 2.126 34.070 31.823 0.200 0.000 0.992 183 V HN 0.822 9.211 8.190 0.332 0.000 0.426 184 L N 7.983 129.266 121.223 0.100 0.000 2.275 184 L HA 0.676 nan 4.340 nan 0.000 0.288 184 L C -1.414 175.519 176.870 0.105 0.000 1.046 184 L CA -0.333 54.551 54.840 0.073 0.000 0.805 184 L CB 0.999 43.084 42.059 0.043 0.000 1.193 184 L HN 0.362 8.637 8.230 0.076 0.000 0.426 185 V N 3.623 123.607 119.914 0.117 0.000 2.588 185 V HA 0.493 nan 4.120 nan 0.000 0.304 185 V C -2.041 174.198 176.094 0.242 0.000 1.042 185 V CA -1.861 60.566 62.300 0.212 0.000 0.877 185 V CB 1.975 33.997 31.823 0.332 0.000 0.996 185 V HN 0.964 9.187 8.190 0.055 0.000 0.425 186 N N 5.292 124.146 118.700 0.257 0.000 2.362 186 N HA 0.665 nan 4.740 nan 0.000 0.298 186 N C -2.568 173.118 175.510 0.294 0.000 1.048 186 N CA -1.319 51.895 53.050 0.274 0.000 0.858 186 N CB 4.154 42.760 38.487 0.199 0.000 1.218 186 N HN 0.340 8.860 8.380 0.233 0.000 0.488 187 A N 4.798 127.781 122.820 0.272 0.000 2.365 187 A HA 0.873 nan 4.320 nan 0.000 0.318 187 A C -2.981 174.694 177.584 0.152 0.000 1.091 187 A CA -2.051 50.076 52.037 0.150 0.000 0.763 187 A CB 3.636 22.615 19.000 -0.035 0.000 1.248 187 A HN 0.944 9.285 8.150 0.318 0.000 0.442 188 I N 1.327 121.999 120.570 0.169 0.000 2.545 188 I HA 0.942 nan 4.170 nan 0.000 0.292 188 I C -2.963 173.301 176.117 0.245 0.000 1.040 188 I CA -2.039 59.377 61.300 0.193 0.000 1.068 188 I CB 3.624 41.735 38.000 0.185 0.000 1.251 188 I HN 0.494 8.804 8.210 0.167 0.000 0.424 189 Y N 8.102 128.468 120.300 0.110 0.000 2.457 189 Y HA 0.778 nan 4.550 nan 0.000 0.343 189 Y C -3.009 173.008 175.900 0.195 0.000 0.994 189 Y CA -1.992 56.177 58.100 0.114 0.000 1.031 189 Y CB 4.501 42.979 38.460 0.030 0.000 1.246 189 Y HN 0.719 9.160 8.280 0.269 0.000 0.449 190 F N 8.373 127.870 119.950 -0.754 0.000 2.574 190 F HA 0.689 nan 4.527 nan 0.000 0.313 190 F C -3.113 172.228 175.800 -0.766 0.000 1.130 190 F CA -1.705 55.946 58.000 -0.582 0.000 0.936 190 F CB 4.281 43.065 39.000 -0.361 0.000 1.219 190 F HN 0.832 8.660 8.300 -0.787 0.000 0.445 191 K N 7.733 127.314 120.400 -1.364 0.000 2.601 191 K HA 0.646 nan 4.320 nan 0.000 0.249 191 K C -2.268 173.639 176.600 -1.154 0.000 0.966 191 K CA -0.650 54.918 56.287 -1.198 0.000 0.827 191 K CB 3.684 35.881 32.500 -0.505 0.000 1.178 191 K HN 0.850 8.577 8.250 -0.871 0.000 0.437 192 G N 4.024 112.018 108.800 -1.343 0.000 2.620 192 G HA2 0.481 nan 3.960 nan 0.000 0.301 192 G HA3 0.481 nan 3.960 nan 0.000 0.301 192 G C -2.580 172.149 174.900 -0.285 0.000 1.347 192 G CA -1.188 43.544 45.100 -0.614 0.000 0.971 192 G HN 0.428 7.843 8.290 -1.458 0.000 0.488 193 N N 1.275 119.954 118.700 -0.036 0.000 2.530 193 N HA 0.327 nan 4.740 nan 0.000 0.277 193 N C -0.073 175.531 175.510 0.156 0.000 1.168 193 N CA -1.025 52.032 53.050 0.011 0.000 0.979 193 N CB 1.719 40.251 38.487 0.075 0.000 1.141 193 N HN 0.224 8.624 8.380 0.033 0.000 0.459 194 W N 0.921 122.346 121.300 0.209 0.000 2.170 194 W HA -0.271 nan 4.660 nan 0.000 0.342 194 W C 0.187 176.750 176.519 0.073 0.000 1.294 194 W CA 0.561 57.950 57.345 0.072 0.000 1.246 194 W CB 0.020 29.482 29.460 0.003 0.000 1.156 194 W HN 0.432 8.485 8.180 -0.018 0.116 0.572 195 Q N 2.713 122.709 119.800 0.326 0.000 2.061 195 Q HA -0.303 nan 4.340 nan 0.000 0.204 195 Q C 0.943 177.038 176.000 0.158 0.000 0.984 195 Q CA 2.449 58.378 55.803 0.210 0.000 0.846 195 Q CB 0.558 29.404 28.738 0.179 0.000 0.902 195 Q HN 0.119 8.486 8.270 0.333 0.103 0.421 196 Q N -1.403 118.488 119.800 0.152 0.000 2.425 196 Q HA 0.145 nan 4.340 nan 0.000 0.254 196 Q C -1.161 174.810 176.000 -0.048 0.000 1.032 196 Q CA -1.400 54.418 55.803 0.025 0.000 0.798 196 Q CB 0.066 28.795 28.738 -0.016 0.000 1.210 196 Q HN 0.061 8.454 8.270 0.204 0.000 0.491 197 K N 2.050 122.479 120.400 0.048 0.000 2.258 197 K HA -0.009 nan 4.320 nan 0.000 0.264 197 K C -0.203 176.347 176.600 -0.084 0.000 1.007 197 K CA 0.175 56.532 56.287 0.116 0.000 0.941 197 K CB 0.902 33.528 32.500 0.210 0.000 0.966 197 K HN 0.272 8.565 8.250 0.072 0.000 0.480 198 F N -0.373 119.589 119.950 0.021 0.000 2.375 198 F HA 0.060 nan 4.527 nan 0.000 0.333 198 F C 0.321 176.136 175.800 0.026 0.000 1.104 198 F CA 0.414 58.398 58.000 -0.026 0.000 1.149 198 F CB 0.979 39.952 39.000 -0.046 0.000 1.190 198 F HN -0.237 8.348 8.300 0.475 0.000 0.533 199 M N 0.914 120.630 119.600 0.193 0.000 2.146 199 M HA 0.090 nan 4.480 nan 0.000 0.357 199 M C 0.946 177.330 176.300 0.141 0.000 1.261 199 M CA -1.132 54.249 55.300 0.135 0.000 1.106 199 M CB -0.382 32.274 32.600 0.093 0.000 1.612 199 M HN 0.661 9.059 8.290 0.180 0.000 0.470 200 K N 4.604 125.072 120.400 0.114 0.000 2.152 200 K HA -0.379 nan 4.320 nan 0.000 0.206 200 K C 1.533 178.179 176.600 0.077 0.000 1.048 200 K CA 3.711 60.052 56.287 0.089 0.000 0.933 200 K CB -0.465 32.077 32.500 0.070 0.000 0.721 200 K HN 0.763 9.077 8.250 0.106 0.000 0.447 201 E N -1.342 118.903 120.200 0.075 0.000 2.347 201 E HA -0.174 nan 4.350 nan 0.000 0.196 201 E C 0.429 177.074 176.600 0.075 0.000 1.008 201 E CA 1.870 58.309 56.400 0.064 0.000 0.852 201 E CB -1.267 28.466 29.700 0.055 0.000 0.783 201 E HN 0.239 8.603 8.360 0.079 0.043 0.505 202 A N -0.924 121.959 122.820 0.105 0.000 2.251 202 A HA 0.096 nan 4.320 nan 0.000 0.209 202 A C -0.546 177.115 177.584 0.127 0.000 1.187 202 A CA -0.047 52.071 52.037 0.135 0.000 0.823 202 A CB 0.541 19.673 19.000 0.220 0.000 0.846 202 A HN -0.425 7.647 8.150 0.114 0.147 0.486 203 T N 1.873 116.483 114.554 0.093 0.000 2.761 203 T HA 0.043 nan 4.350 nan 0.000 0.296 203 T C -0.625 174.108 174.700 0.054 0.000 0.934 203 T CA 1.067 63.208 62.100 0.068 0.000 1.091 203 T CB -0.291 68.600 68.868 0.039 0.000 0.896 203 T HN -0.557 7.552 8.240 0.085 0.182 0.515 204 R N 6.153 126.687 120.500 0.056 0.000 2.807 204 R HA 0.377 nan 4.340 nan 0.000 0.276 204 R C -1.286 175.041 176.300 0.045 0.000 0.979 204 R CA -1.756 54.370 56.100 0.044 0.000 0.928 204 R CB 3.937 34.259 30.300 0.037 0.000 1.191 204 R HN 0.484 8.796 8.270 0.069 0.000 0.471 205 D N 1.516 121.938 120.400 0.036 0.000 2.455 205 D HA 0.099 nan 4.640 nan 0.000 0.241 205 D C -0.823 175.503 176.300 0.043 0.000 1.138 205 D CA 1.728 55.751 54.000 0.038 0.000 0.877 205 D CB 0.236 41.053 40.800 0.029 0.000 1.187 205 D HN 0.107 8.495 8.370 0.030 0.000 0.451 206 A N 3.491 126.345 122.820 0.056 0.000 2.606 206 A HA 0.478 nan 4.320 nan 0.000 0.293 206 A C -3.183 174.444 177.584 0.072 0.000 1.082 206 A CA -2.090 49.980 52.037 0.055 0.000 0.685 206 A CB 2.286 21.326 19.000 0.066 0.000 1.284 206 A HN 0.551 8.739 8.150 0.063 0.000 0.408 207 P HA 0.611 nan 4.420 nan 0.000 0.286 207 P C -1.947 175.400 177.300 0.079 0.000 1.269 207 P CA -0.567 62.570 63.100 0.061 0.000 0.787 207 P CB 0.285 31.995 31.700 0.018 0.000 0.920 208 F N 5.259 125.200 119.950 -0.014 0.000 2.411 208 F HA 0.210 nan 4.527 nan 0.000 0.352 208 F C -1.813 173.974 175.800 -0.023 0.000 1.123 208 F CA -1.818 56.169 58.000 -0.020 0.000 1.044 208 F CB 3.439 42.425 39.000 -0.023 0.000 1.135 208 F HN 0.957 9.274 8.300 0.206 0.107 0.461 209 R N 7.494 127.760 120.500 -0.391 0.000 2.196 209 R HA 0.139 nan 4.340 nan 0.000 0.340 209 R C -0.305 175.882 176.300 -0.188 0.000 1.043 209 R CA -0.140 55.829 56.100 -0.218 0.000 0.883 209 R CB -0.137 30.029 30.300 -0.224 0.000 1.078 209 R HN 0.580 8.468 8.270 -0.637 0.000 0.462 210 L N 3.354 124.599 121.223 0.036 0.000 2.156 210 L HA -0.276 nan 4.340 nan 0.000 0.208 210 L C -0.370 176.515 176.870 0.026 0.000 1.095 210 L CA 1.581 56.484 54.840 0.106 0.000 0.770 210 L CB -0.075 42.053 42.059 0.115 0.000 0.914 210 L HN 0.019 8.284 8.230 0.058 0.000 0.439 211 N N -6.258 112.436 118.700 -0.011 0.000 3.449 211 N HA 0.118 nan 4.740 nan 0.000 0.312 211 N C -0.930 174.560 175.510 -0.033 0.000 1.557 211 N CA -0.847 52.191 53.050 -0.019 0.000 0.864 211 N CB 1.083 39.569 38.487 -0.002 0.000 1.799 211 N HN -0.960 7.373 8.380 -0.019 0.035 0.554 212 K N -0.955 119.429 120.400 -0.027 0.000 2.360 212 K HA -0.184 nan 4.320 nan 0.000 0.201 212 K C 1.016 177.601 176.600 -0.025 0.000 1.046 212 K CA 2.165 58.435 56.287 -0.029 0.000 0.945 212 K CB 0.252 32.739 32.500 -0.022 0.000 0.750 212 K HN 0.505 8.743 8.250 -0.020 0.000 0.464 213 K N -3.209 117.181 120.400 -0.017 0.000 2.585 213 K HA 0.159 nan 4.320 nan 0.000 0.210 213 K C -1.442 175.155 176.600 -0.005 0.000 1.294 213 K CA -0.390 55.890 56.287 -0.012 0.000 1.025 213 K CB 1.661 34.156 32.500 -0.009 0.000 1.076 213 K HN -0.332 8.171 8.250 -0.013 -0.260 0.613 214 D N 1.024 121.424 120.400 0.001 0.000 2.193 214 D HA 0.161 nan 4.640 nan 0.000 0.249 214 D C -1.175 175.137 176.300 0.020 0.000 1.034 214 D CA -0.159 53.849 54.000 0.013 0.000 0.902 214 D CB 2.127 42.940 40.800 0.022 0.000 1.182 214 D HN -0.055 8.665 8.370 -0.001 -0.351 0.436 215 T N 0.436 115.008 114.554 0.030 0.000 2.912 215 T HA 0.416 nan 4.350 nan 0.000 0.299 215 T C -1.998 172.740 174.700 0.064 0.000 1.052 215 T CA -0.635 61.491 62.100 0.043 0.000 0.996 215 T CB 2.692 71.571 68.868 0.019 0.000 1.070 215 T HN -0.002 8.254 8.240 0.027 0.000 0.465 216 K N 3.812 124.275 120.400 0.104 0.000 2.502 216 K HA 0.449 nan 4.320 nan 0.000 0.257 216 K C -1.700 174.962 176.600 0.103 0.000 0.938 216 K CA -1.001 55.337 56.287 0.086 0.000 0.819 216 K CB 3.619 36.163 32.500 0.074 0.000 1.333 216 K HN 0.596 8.936 8.250 0.149 0.000 0.434 217 T N 5.637 120.230 114.554 0.065 0.000 2.817 217 T HA 0.420 nan 4.350 nan 0.000 0.293 217 T C -0.594 174.139 174.700 0.056 0.000 0.964 217 T CA 0.290 62.428 62.100 0.063 0.000 1.085 217 T CB 0.116 69.008 68.868 0.040 0.000 0.921 217 T HN -0.127 8.141 8.240 0.046 0.000 0.502 218 V N 0.899 120.859 119.914 0.077 0.000 2.960 218 V HA 0.552 nan 4.120 nan 0.000 0.315 218 V C -1.534 174.591 176.094 0.052 0.000 1.087 218 V CA -3.359 58.971 62.300 0.050 0.000 0.982 218 V CB 3.621 35.477 31.823 0.057 0.000 1.039 218 V HN 1.062 9.315 8.190 0.105 0.000 0.437 219 K N 0.651 121.071 120.400 0.033 0.000 2.292 219 K HA 0.264 nan 4.320 nan 0.000 0.290 219 K C -1.206 175.415 176.600 0.035 0.000 1.083 219 K CA -1.291 55.014 56.287 0.030 0.000 0.918 219 K CB -1.209 31.299 32.500 0.012 0.000 1.089 219 K HN 0.518 8.781 8.250 0.021 0.000 0.473 220 M N 6.375 126.010 119.600 0.058 0.000 2.084 220 M HA 0.342 nan 4.480 nan 0.000 0.351 220 M C -1.815 174.514 176.300 0.047 0.000 1.240 220 M CA -1.302 54.044 55.300 0.076 0.000 1.083 220 M CB 1.420 34.102 32.600 0.136 0.000 1.593 220 M HN 0.575 8.903 8.290 0.064 0.000 0.463 221 M N 6.581 126.143 119.600 -0.062 0.000 2.255 221 M HA 0.173 nan 4.480 nan 0.000 0.336 221 M C -1.624 174.696 176.300 0.034 0.000 1.135 221 M CA 0.030 55.238 55.300 -0.153 0.000 1.145 221 M CB 1.174 33.343 32.600 -0.719 0.000 1.473 221 M HN 0.499 8.724 8.290 -0.109 0.000 0.462 222 Y N 2.040 122.386 120.300 0.077 0.000 2.470 222 Y HA 0.439 nan 4.550 nan 0.000 0.341 222 Y C -3.116 172.904 175.900 0.200 0.000 1.021 222 Y CA -1.211 56.931 58.100 0.070 0.000 1.025 222 Y CB 3.528 41.938 38.460 -0.083 0.000 1.266 222 Y HN 0.246 8.686 8.280 0.266 0.000 0.448 223 Q N 3.543 122.804 119.800 -0.898 0.000 2.578 223 Q HA 0.443 nan 4.340 nan 0.000 0.284 223 Q C -3.169 172.312 176.000 -0.865 0.000 0.960 223 Q CA -1.083 54.215 55.803 -0.841 0.000 0.809 223 Q CB 4.338 32.767 28.738 -0.516 0.000 1.462 223 Q HN 0.410 8.174 8.270 -0.844 0.000 0.392 224 K N 1.393 121.466 120.400 -0.545 0.000 2.413 224 K HA 0.636 nan 4.320 nan 0.000 0.257 224 K C -1.678 174.769 176.600 -0.254 0.000 0.946 224 K CA -0.939 55.171 56.287 -0.296 0.000 0.823 224 K CB 1.683 34.094 32.500 -0.149 0.000 1.109 224 K HN 0.153 8.134 8.250 -0.448 0.000 0.427 225 K N 5.169 125.395 120.400 -0.291 0.000 2.548 225 K HA 0.229 nan 4.320 nan 0.000 0.282 225 K C -2.220 174.001 176.600 -0.632 0.000 1.006 225 K CA -1.795 54.171 56.287 -0.535 0.000 0.892 225 K CB 4.666 36.656 32.500 -0.850 0.000 1.499 225 K HN 0.378 8.518 8.250 -0.182 0.000 0.433 226 K N 1.431 121.459 120.400 -0.621 0.000 2.312 226 K HA 0.497 nan 4.320 nan 0.000 0.287 226 K C -0.514 175.701 176.600 -0.641 0.000 1.062 226 K CA 0.935 56.959 56.287 -0.438 0.000 0.934 226 K CB 0.426 32.774 32.500 -0.254 0.000 1.027 226 K HN 0.186 8.102 8.250 -0.556 0.000 0.478 227 F N 3.748 123.646 119.950 -0.086 0.000 2.599 227 F HA 0.357 nan 4.527 nan 0.000 0.311 227 F C -2.393 173.383 175.800 -0.039 0.000 1.076 227 F CA -2.615 55.342 58.000 -0.072 0.000 0.937 227 F CB 3.003 41.948 39.000 -0.092 0.000 1.282 227 F HN 0.559 8.827 8.300 -0.052 0.000 0.460 228 P HA 0.033 nan 4.420 nan 0.000 0.265 228 P C -2.259 175.071 177.300 0.051 0.000 1.193 228 P CA 0.186 63.329 63.100 0.072 0.000 0.765 228 P CB -0.032 31.704 31.700 0.060 0.000 0.823 229 Y N 4.279 124.413 120.300 -0.275 0.000 2.592 229 Y HA 0.363 nan 4.550 nan 0.000 0.334 229 Y C -3.189 172.372 175.900 -0.564 0.000 1.136 229 Y CA -0.806 57.069 58.100 -0.373 0.000 1.042 229 Y CB 4.506 42.725 38.460 -0.402 0.000 1.325 229 Y HN 0.337 8.495 8.280 -0.193 0.005 0.457 230 N N 2.277 120.256 118.700 -1.201 0.000 2.636 230 N HA 0.185 nan 4.740 nan 0.000 0.261 230 N C -2.713 172.357 175.510 -0.733 0.000 1.195 230 N CA -0.255 52.347 53.050 -0.746 0.000 0.902 230 N CB 4.304 42.662 38.487 -0.215 0.000 1.627 230 N HN 0.159 7.733 8.380 -1.344 0.000 0.491 231 Y N 2.760 122.864 120.300 -0.327 0.000 2.335 231 Y HA 0.418 nan 4.550 nan 0.000 0.339 231 Y C -0.181 175.662 175.900 -0.094 0.000 0.987 231 Y CA -1.264 56.737 58.100 -0.165 0.000 1.140 231 Y CB 1.150 39.639 38.460 0.048 0.000 1.173 231 Y HN 0.237 8.618 8.280 0.169 0.000 0.486 232 I N 10.054 130.307 120.570 -0.529 0.000 2.270 232 I HA -0.139 nan 4.170 nan 0.000 0.300 232 I C 0.413 176.286 176.117 -0.407 0.000 1.186 232 I CA -1.463 59.608 61.300 -0.382 0.000 1.431 232 I CB -3.204 34.494 38.000 -0.502 0.000 1.485 232 I HN 1.010 8.743 8.210 -0.650 0.087 0.650 233 E N 6.638 126.796 120.200 -0.070 0.000 2.170 233 E HA -0.482 nan 4.350 nan 0.000 0.229 233 E C 1.271 177.887 176.600 0.026 0.000 1.074 233 E CA 3.645 60.123 56.400 0.129 0.000 0.930 233 E CB -0.998 28.788 29.700 0.143 0.000 0.806 233 E HN -0.220 8.115 8.360 0.057 0.059 0.478 234 D N -2.845 117.547 120.400 -0.013 0.000 2.347 234 D HA -0.174 nan 4.640 nan 0.000 0.215 234 D C 0.313 176.580 176.300 -0.055 0.000 0.976 234 D CA 1.617 55.613 54.000 -0.007 0.000 0.884 234 D CB -0.655 40.159 40.800 0.024 0.000 0.915 234 D HN 0.152 8.517 8.370 -0.009 0.000 0.526 235 L N -2.054 119.075 121.223 -0.157 0.000 2.693 235 L HA 0.157 nan 4.340 nan 0.000 0.235 235 L C -1.137 175.579 176.870 -0.257 0.000 1.127 235 L CA -0.302 54.409 54.840 -0.216 0.000 0.914 235 L CB 1.168 43.007 42.059 -0.367 0.000 1.193 235 L HN -0.683 7.251 8.230 -0.211 0.169 0.502 236 K N -2.572 117.663 120.400 -0.276 0.000 3.689 236 K HA -0.427 nan 4.320 nan 0.000 0.276 236 K C -1.814 174.535 176.600 -0.420 0.000 0.932 236 K CA 0.831 56.956 56.287 -0.271 0.000 0.758 236 K CB -2.756 29.737 32.500 -0.012 0.000 1.500 236 K HN -0.515 7.431 8.250 -0.224 0.169 0.448 237 C N -2.079 116.762 119.300 -0.765 0.000 2.783 237 C HA 0.629 nan 4.460 nan 0.000 0.312 237 C C -1.519 173.091 174.990 -0.634 0.000 1.182 237 C CA -1.864 56.817 59.018 -0.561 0.000 1.432 237 C CB 3.524 30.928 27.740 -0.559 0.000 1.933 237 C HN -0.368 7.186 8.230 -1.126 0.000 0.473 238 R N 4.354 124.655 120.500 -0.333 0.000 2.540 238 R HA 0.783 nan 4.340 nan 0.000 0.287 238 R C -1.615 174.520 176.300 -0.275 0.000 0.980 238 R CA -1.290 54.659 56.100 -0.251 0.000 0.966 238 R CB 2.695 33.006 30.300 0.019 0.000 1.106 238 R HN 0.848 8.880 8.270 -0.228 0.102 0.480 239 V N 2.193 121.890 119.914 -0.361 0.000 2.540 239 V HA 0.827 nan 4.120 nan 0.000 0.302 239 V C -1.906 174.049 176.094 -0.232 0.000 1.035 239 V CA -1.123 61.023 62.300 -0.257 0.000 0.873 239 V CB 2.058 33.745 31.823 -0.226 0.000 0.992 239 V HN 0.766 8.629 8.190 -0.545 0.000 0.428 240 L N 6.560 127.716 121.223 -0.111 0.000 2.401 240 L HA 0.789 nan 4.340 nan 0.000 0.266 240 L C -2.753 174.069 176.870 -0.080 0.000 0.991 240 L CA -1.258 53.543 54.840 -0.065 0.000 0.818 240 L CB 4.516 46.547 42.059 -0.047 0.000 1.321 240 L HN 0.606 8.781 8.230 -0.093 0.000 0.413 241 E N 6.280 126.438 120.200 -0.071 0.000 2.176 241 E HA 0.607 nan 4.350 nan 0.000 0.267 241 E C -1.614 174.900 176.600 -0.142 0.000 0.893 241 E CA -1.768 54.596 56.400 -0.061 0.000 0.761 241 E CB 2.693 32.393 29.700 -0.000 0.000 1.133 241 E HN 0.035 8.375 8.360 -0.034 0.000 0.409 242 L N 6.785 127.894 121.223 -0.189 0.000 2.301 242 L HA 0.528 nan 4.340 nan 0.000 0.278 242 L C -2.256 174.557 176.870 -0.095 0.000 1.022 242 L CA -3.110 51.541 54.840 -0.316 0.000 0.854 242 L CB 1.444 43.152 42.059 -0.584 0.000 1.226 242 L HN 0.753 8.918 8.230 -0.109 0.000 0.429 243 P HA 0.146 nan 4.420 nan 0.000 0.271 243 P C -1.054 176.277 177.300 0.051 0.000 1.218 243 P CA -0.401 62.741 63.100 0.069 0.000 0.780 243 P CB 0.326 32.103 31.700 0.128 0.000 0.901 244 Y N 0.941 121.379 120.300 0.230 0.000 2.392 244 Y HA 0.148 nan 4.550 nan 0.000 0.323 244 Y C 0.707 176.719 175.900 0.187 0.000 1.291 244 Y CA -0.756 57.469 58.100 0.209 0.000 1.345 244 Y CB 1.568 40.115 38.460 0.146 0.000 1.320 244 Y HN 0.308 8.746 8.280 0.264 0.000 0.518 245 Q N 1.003 121.025 119.800 0.370 0.000 2.667 245 Q HA -0.267 nan 4.340 nan 0.000 0.185 245 Q C 0.187 176.374 176.000 0.313 0.000 1.117 245 Q CA 1.438 57.408 55.803 0.278 0.000 0.937 245 Q CB -1.443 27.435 28.738 0.234 0.000 1.710 245 Q HN 0.324 8.841 8.270 0.412 0.000 0.447 246 K N 1.511 122.030 120.400 0.199 0.000 2.440 246 K HA 0.235 nan 4.320 nan 0.000 0.206 246 K C 0.547 177.219 176.600 0.121 0.000 1.025 246 K CA -0.037 56.340 56.287 0.149 0.000 1.135 246 K CB -0.145 32.424 32.500 0.115 0.000 0.856 246 K HN -0.159 8.125 8.250 0.232 0.105 0.502 247 E N -1.509 118.773 120.200 0.137 0.000 2.371 247 E HA -0.095 nan 4.350 nan 0.000 0.194 247 E C -0.573 175.999 176.600 -0.047 0.000 1.012 247 E CA 1.169 57.616 56.400 0.078 0.000 0.860 247 E CB 0.186 30.001 29.700 0.191 0.000 0.811 247 E HN 0.268 8.752 8.360 0.206 0.000 0.502 248 L N -1.188 119.983 121.223 -0.086 0.000 2.388 248 L HA 0.288 nan 4.340 nan 0.000 0.264 248 L C -1.445 175.530 176.870 0.174 0.000 0.998 248 L CA -0.669 54.110 54.840 -0.103 0.000 0.817 248 L CB 3.464 45.249 42.059 -0.458 0.000 1.338 248 L HN -0.876 7.337 8.230 -0.028 0.000 0.414 249 S N 0.429 116.225 115.700 0.160 0.000 2.570 249 S HA 0.673 nan 4.470 nan 0.000 0.286 249 S C -1.757 172.977 174.600 0.223 0.000 1.099 249 S CA -0.840 57.466 58.200 0.177 0.000 0.913 249 S CB 2.624 65.871 63.200 0.080 0.000 1.085 249 S HN -0.051 8.292 8.310 0.056 0.000 0.480 250 M N 4.609 124.327 119.600 0.196 0.000 2.209 250 M HA 0.282 nan 4.480 nan 0.000 0.355 250 M C -2.090 174.269 176.300 0.098 0.000 1.171 250 M CA -0.609 54.827 55.300 0.226 0.000 1.069 250 M CB 2.155 34.975 32.600 0.367 0.000 1.622 250 M HN 0.469 8.793 8.290 0.056 0.000 0.459 251 I N 4.757 125.376 120.570 0.082 0.000 2.404 251 I HA 0.584 nan 4.170 nan 0.000 0.293 251 I C -0.782 175.357 176.117 0.036 0.000 0.992 251 I CA -1.734 59.586 61.300 0.032 0.000 1.149 251 I CB 0.770 38.784 38.000 0.023 0.000 1.315 251 I HN 0.311 8.584 8.210 0.105 0.000 0.446 252 I N 7.118 127.690 120.570 0.004 0.000 2.498 252 I HA 0.285 nan 4.170 nan 0.000 0.290 252 I C -1.741 174.353 176.117 -0.037 0.000 1.032 252 I CA -0.912 60.392 61.300 0.007 0.000 1.073 252 I CB 3.504 41.516 38.000 0.020 0.000 1.251 252 I HN 0.757 8.953 8.210 -0.023 0.000 0.426 253 L N 6.219 127.413 121.223 -0.048 0.000 2.298 253 L HA 0.661 nan 4.340 nan 0.000 0.284 253 L C -1.284 175.525 176.870 -0.101 0.000 1.013 253 L CA -0.776 53.996 54.840 -0.113 0.000 0.824 253 L CB 1.230 43.208 42.059 -0.135 0.000 1.221 253 L HN 0.199 8.415 8.230 -0.022 0.000 0.418 254 L N 6.445 127.596 121.223 -0.120 0.000 2.372 254 L HA 0.631 nan 4.340 nan 0.000 0.273 254 L C -2.693 174.105 176.870 -0.119 0.000 0.989 254 L CA -3.309 51.482 54.840 -0.082 0.000 0.841 254 L CB 3.978 46.019 42.059 -0.030 0.000 1.225 254 L HN 0.618 8.753 8.230 -0.158 0.000 0.414 255 P HA -0.075 nan 4.420 nan 0.000 0.267 255 P C -1.297 175.963 177.300 -0.066 0.000 1.201 255 P CA 0.274 63.302 63.100 -0.120 0.000 0.775 255 P CB 0.627 32.270 31.700 -0.096 0.000 0.854 256 D N 1.570 121.950 120.400 -0.035 0.000 2.144 256 D HA -0.263 nan 4.640 nan 0.000 0.199 256 D C -0.197 176.106 176.300 0.005 0.000 0.984 256 D CA 2.471 56.501 54.000 0.050 0.000 0.834 256 D CB 0.650 41.534 40.800 0.141 0.000 0.955 256 D HN 0.449 8.779 8.370 -0.067 0.000 0.465 257 D N -2.273 118.113 120.400 -0.023 0.000 2.411 257 D HA 0.235 nan 4.640 nan 0.000 0.239 257 D C -1.316 174.951 176.300 -0.054 0.000 1.307 257 D CA 0.300 54.273 54.000 -0.044 0.000 0.930 257 D CB 0.956 41.737 40.800 -0.032 0.000 1.395 257 D HN -0.252 8.102 8.370 -0.026 0.000 0.536 261 E N 1.759 121.966 120.200 0.013 0.000 2.085 261 E HA -0.459 nan 4.350 nan 0.000 0.194 261 E C 1.293 177.908 176.600 0.024 0.000 0.994 261 E CA 3.370 59.783 56.400 0.022 0.000 0.801 261 E CB -0.183 29.525 29.700 0.012 0.000 0.743 261 E HN -0.111 8.409 8.360 0.003 -0.158 0.453 262 K N -0.793 119.610 120.400 0.005 0.000 2.097 262 K HA -0.219 nan 4.320 nan 0.000 0.205 262 K C 2.404 179.017 176.600 0.022 0.000 1.050 262 K CA 3.227 59.518 56.287 0.006 0.000 0.938 262 K CB -0.238 32.251 32.500 -0.020 0.000 0.718 262 K HN -0.087 8.157 8.250 -0.010 0.000 0.442 263 I N -1.203 119.359 120.570 -0.013 0.000 2.142 263 I HA -0.483 nan 4.170 nan 0.000 0.240 263 I C 2.460 178.656 176.117 0.132 0.000 1.078 263 I CA 3.340 64.634 61.300 -0.010 0.000 1.343 263 I CB -0.078 37.847 38.000 -0.126 0.000 1.046 263 I HN -0.708 7.479 8.210 -0.038 0.000 0.405 264 E N -1.476 118.798 120.200 0.124 0.000 2.153 264 E HA -0.402 nan 4.350 nan 0.000 0.194 264 E C 1.872 178.559 176.600 0.145 0.000 0.988 264 E CA 2.931 59.441 56.400 0.183 0.000 0.811 264 E CB -0.433 29.378 29.700 0.184 0.000 0.746 264 E HN -0.026 8.385 8.360 0.086 0.000 0.466 265 K N -0.917 119.545 120.400 0.104 0.000 2.057 265 K HA -0.299 nan 4.320 nan 0.000 0.207 265 K C 2.287 178.944 176.600 0.095 0.000 1.049 265 K CA 2.731 59.067 56.287 0.082 0.000 0.931 265 K CB 0.230 32.766 32.500 0.059 0.000 0.714 265 K HN -0.319 7.892 8.250 0.088 0.092 0.440 266 Q N -4.445 115.438 119.800 0.137 0.000 2.201 266 Q HA 0.118 nan 4.340 nan 0.000 0.236 266 Q C -0.465 175.635 176.000 0.166 0.000 0.857 266 Q CA -2.060 53.830 55.803 0.145 0.000 1.025 266 Q CB -0.028 28.813 28.738 0.172 0.000 1.124 266 Q HN -0.518 7.755 8.270 0.155 0.089 0.473 267 L N 3.867 125.188 121.223 0.163 0.000 2.456 267 L HA 0.089 nan 4.340 nan 0.000 0.277 267 L C -1.622 175.207 176.870 -0.068 0.000 1.124 267 L CA 0.612 55.499 54.840 0.078 0.000 0.880 267 L CB 0.413 42.552 42.059 0.133 0.000 1.192 267 L HN -0.763 7.392 8.230 0.164 0.173 0.463 268 T N 1.469 115.885 114.554 -0.229 0.000 2.901 268 T HA 0.294 nan 4.350 nan 0.000 0.293 268 T C 0.061 174.549 174.700 -0.353 0.000 1.084 268 T CA -1.945 60.003 62.100 -0.254 0.000 1.008 268 T CB 3.176 71.896 68.868 -0.246 0.000 1.170 268 T HN -0.485 7.528 8.240 -0.378 0.000 0.509 269 L N 0.252 121.233 121.223 -0.404 0.000 2.043 269 L HA -0.372 nan 4.340 nan 0.000 0.212 269 L C 0.766 177.410 176.870 -0.378 0.000 1.075 269 L CA 3.287 57.877 54.840 -0.416 0.000 0.752 269 L CB -0.342 41.352 42.059 -0.609 0.000 0.891 269 L HN 0.551 8.507 8.230 -0.457 0.000 0.432 270 D N -3.167 117.007 120.400 -0.377 0.000 2.117 270 D HA -0.292 nan 4.640 nan 0.000 0.198 270 D C 2.731 178.770 176.300 -0.435 0.000 0.982 270 D CA 4.065 57.867 54.000 -0.330 0.000 0.828 270 D CB -0.679 39.963 40.800 -0.262 0.000 0.967 270 D HN 0.232 8.352 8.370 -0.386 0.019 0.464 271 K N -0.037 120.003 120.400 -0.600 0.000 2.062 271 K HA -0.164 nan 4.320 nan 0.000 0.205 271 K C 2.455 178.180 176.600 -1.458 0.000 1.051 271 K CA 2.655 58.298 56.287 -1.073 0.000 0.941 271 K CB 0.147 31.930 32.500 -1.196 0.000 0.719 271 K HN -0.323 7.531 8.250 -0.523 0.082 0.440 272 L N -0.342 120.293 121.223 -0.981 0.000 2.043 272 L HA -0.382 nan 4.340 nan 0.000 0.212 272 L C 1.958 178.643 176.870 -0.309 0.000 1.075 272 L CA 3.241 57.773 54.840 -0.513 0.000 0.752 272 L CB -0.371 41.513 42.059 -0.290 0.000 0.891 272 L HN 0.346 8.106 8.230 -0.782 0.000 0.432 273 R N -1.483 118.824 120.500 -0.323 0.000 2.066 273 R HA -0.353 nan 4.340 nan 0.000 0.232 273 R C 2.210 178.409 176.300 -0.169 0.000 1.131 273 R CA 3.198 59.177 56.100 -0.201 0.000 0.955 273 R CB -0.552 29.633 30.300 -0.192 0.000 0.851 273 R HN -0.232 7.796 8.270 -0.388 0.010 0.432 274 E N -1.011 119.034 120.200 -0.258 0.000 2.150 274 E HA -0.241 nan 4.350 nan 0.000 0.193 274 E C 1.609 178.206 176.600 -0.005 0.000 0.985 274 E CA 2.278 58.585 56.400 -0.155 0.000 0.814 274 E CB -0.332 29.247 29.700 -0.201 0.000 0.752 274 E HN -0.556 7.501 8.360 -0.385 0.072 0.466 275 W N -3.432 117.825 121.300 -0.073 0.000 2.436 275 W HA -0.054 nan 4.660 nan 0.000 0.284 275 W C 1.091 177.559 176.519 -0.085 0.000 1.225 275 W CA 0.196 57.489 57.345 -0.086 0.000 1.271 275 W CB 0.219 29.618 29.460 -0.103 0.000 1.114 275 W HN -0.173 7.811 8.180 -0.297 0.018 0.559 276 T N -6.496 108.137 114.554 0.133 0.000 3.444 276 T HA 0.238 nan 4.350 nan 0.000 0.265 276 T C 0.420 175.133 174.700 0.023 0.000 1.537 276 T CA -0.987 61.151 62.100 0.063 0.000 1.530 276 T CB -0.759 68.141 68.868 0.054 0.000 0.958 276 T HN -0.666 7.587 8.240 0.076 0.032 0.684 277 E N 2.641 122.862 120.200 0.035 0.000 3.634 277 E HA -0.506 nan 4.350 nan 0.000 0.226 277 E C 1.579 178.215 176.600 0.060 0.000 0.722 277 E CA 2.391 58.816 56.400 0.042 0.000 0.880 277 E CB -1.101 28.616 29.700 0.027 0.000 1.467 277 E HN 0.508 8.882 8.360 0.024 0.000 0.423 278 N N -2.885 115.851 118.700 0.060 0.000 2.236 278 N HA 0.102 nan 4.740 nan 0.000 0.196 278 N C -1.461 174.110 175.510 0.103 0.000 1.114 278 N CA -0.305 52.794 53.050 0.081 0.000 0.859 278 N CB 0.473 39.001 38.487 0.068 0.000 0.982 278 N HN 0.244 8.651 8.380 0.045 0.000 0.493 279 L N 0.015 121.290 121.223 0.086 0.000 2.331 279 L HA 0.172 nan 4.340 nan 0.000 0.275 279 L C -1.302 175.657 176.870 0.149 0.000 1.022 279 L CA -0.861 54.012 54.840 0.055 0.000 0.812 279 L CB 1.927 43.985 42.059 -0.001 0.000 1.257 279 L HN -0.672 7.426 8.230 0.075 0.178 0.435 280 Y N -1.619 118.739 120.300 0.097 0.000 2.499 280 Y HA 0.301 nan 4.550 nan 0.000 0.347 280 Y C -1.754 174.225 175.900 0.132 0.000 0.987 280 Y CA -2.640 55.521 58.100 0.102 0.000 1.044 280 Y CB 2.024 40.545 38.460 0.101 0.000 1.245 280 Y HN 0.645 8.674 8.280 -0.245 0.104 0.461 281 L N 3.068 124.414 121.223 0.205 0.000 2.462 281 L HA -0.062 nan 4.340 nan 0.000 0.272 281 L C -0.645 176.318 176.870 0.155 0.000 1.166 281 L CA 0.204 55.113 54.840 0.115 0.000 0.880 281 L CB -0.231 41.875 42.059 0.078 0.000 1.142 281 L HN 0.322 8.686 8.230 0.222 0.000 0.473 282 A N 6.636 129.482 122.820 0.043 0.000 2.498 282 A HA 0.376 nan 4.320 nan 0.000 0.298 282 A C -3.004 174.529 177.584 -0.085 0.000 1.075 282 A CA -1.379 50.663 52.037 0.008 0.000 0.714 282 A CB 3.584 22.520 19.000 -0.107 0.000 1.299 282 A HN 0.524 8.683 8.150 0.015 0.000 0.407 283 E N 1.815 121.959 120.200 -0.094 0.000 2.129 283 E HA 0.320 nan 4.350 nan 0.000 0.283 283 E C -1.181 175.341 176.600 -0.129 0.000 1.080 283 E CA -0.355 55.974 56.400 -0.118 0.000 0.867 283 E CB 0.408 30.054 29.700 -0.089 0.000 1.056 283 E HN 0.148 8.472 8.360 -0.059 0.000 0.404 284 V N 7.769 127.625 119.914 -0.097 0.000 2.540 284 V HA 0.227 nan 4.120 nan 0.000 0.302 284 V C -0.969 175.120 176.094 -0.007 0.000 1.035 284 V CA -1.707 60.556 62.300 -0.060 0.000 0.873 284 V CB 2.589 34.429 31.823 0.027 0.000 0.992 284 V HN 0.845 8.867 8.190 -0.100 0.108 0.428 285 N N 5.432 124.148 118.700 0.026 0.000 2.406 285 N HA 0.283 nan 4.740 nan 0.000 0.251 285 N C -0.825 174.747 175.510 0.104 0.000 1.069 285 N CA 0.491 53.585 53.050 0.073 0.000 0.947 285 N CB 0.434 39.080 38.487 0.266 0.000 1.111 285 N HN 0.305 8.698 8.380 0.022 0.000 0.497 286 V N 5.686 125.562 119.914 -0.064 0.000 2.347 286 V HA 0.235 nan 4.120 nan 0.000 0.280 286 V C -1.165 174.957 176.094 0.046 0.000 1.021 286 V CA -1.296 61.028 62.300 0.040 0.000 0.847 286 V CB 0.993 32.799 31.823 -0.029 0.000 0.990 286 V HN 0.855 8.896 8.190 -0.249 0.000 0.444 287 H N 7.614 126.794 119.070 0.183 0.000 2.511 287 H HA 0.604 nan 4.556 nan 0.000 0.328 287 H C -1.663 173.720 175.328 0.091 0.000 1.044 287 H CA -0.844 55.315 56.048 0.186 0.000 1.212 287 H CB 1.533 31.399 29.762 0.173 0.000 1.428 287 H HN 0.304 8.837 8.280 0.422 0.000 0.483 288 L N 5.249 126.533 121.223 0.102 0.000 2.470 288 L HA 0.497 nan 4.340 nan 0.000 0.268 288 L C -2.803 174.069 176.870 0.003 0.000 0.964 288 L CA -3.490 51.372 54.840 0.037 0.000 0.839 288 L CB 4.008 46.018 42.059 -0.082 0.000 1.276 288 L HN 0.330 8.579 8.230 0.032 0.000 0.403 289 P HA 0.134 nan 4.420 nan 0.000 0.271 289 P C -1.796 175.574 177.300 0.116 0.000 1.216 289 P CA -0.718 62.453 63.100 0.119 0.000 0.776 289 P CB 0.468 32.237 31.700 0.114 0.000 0.881 290 R N 4.298 124.807 120.500 0.015 0.000 2.401 290 R HA 0.041 nan 4.340 nan 0.000 0.299 290 R C -0.924 175.400 176.300 0.040 0.000 1.064 290 R CA 0.966 57.037 56.100 -0.048 0.000 1.000 290 R CB 0.640 30.907 30.300 -0.055 0.000 0.973 290 R HN 0.386 8.656 8.270 0.001 0.000 0.438 291 F N 1.736 121.618 119.950 -0.114 0.000 2.686 291 F HA 0.435 nan 4.527 nan 0.000 0.311 291 F C -2.817 172.867 175.800 -0.193 0.000 1.128 291 F CA -2.018 55.889 58.000 -0.155 0.000 0.946 291 F CB 3.285 42.171 39.000 -0.191 0.000 1.336 291 F HN 0.077 8.094 8.300 -0.472 0.000 0.457 292 K N 1.751 122.156 120.400 0.008 0.000 2.535 292 K HA 0.605 nan 4.320 nan 0.000 0.250 292 K C -1.783 174.751 176.600 -0.110 0.000 0.948 292 K CA -0.684 55.489 56.287 -0.191 0.000 0.796 292 K CB 2.950 35.343 32.500 -0.180 0.000 1.216 292 K HN 0.045 8.366 8.250 0.119 0.000 0.432 293 L N 5.684 126.761 121.223 -0.242 0.000 2.362 293 L HA 0.436 nan 4.340 nan 0.000 0.271 293 L C -1.405 175.388 176.870 -0.127 0.000 1.002 293 L CA -0.728 54.033 54.840 -0.130 0.000 0.818 293 L CB 3.384 45.389 42.059 -0.089 0.000 1.298 293 L HN 0.758 8.703 8.230 -0.475 0.000 0.420 294 E N 1.514 121.737 120.200 0.038 0.000 2.260 294 E HA 0.237 nan 4.350 nan 0.000 0.266 294 E C -1.644 175.027 176.600 0.117 0.000 0.887 294 E CA -0.757 55.735 56.400 0.154 0.000 0.777 294 E CB 2.476 32.291 29.700 0.192 0.000 1.205 294 E HN 0.295 8.675 8.360 0.033 0.000 0.414 295 E N 3.684 123.976 120.200 0.154 0.000 2.336 295 E HA 0.450 nan 4.350 nan 0.000 0.267 295 E C -1.633 174.920 176.600 -0.079 0.000 0.906 295 E CA -2.454 53.954 56.400 0.014 0.000 0.781 295 E CB 3.692 33.482 29.700 0.150 0.000 1.261 295 E HN 0.122 8.626 8.360 0.239 0.000 0.436 296 S N -0.273 115.208 115.700 -0.365 0.000 2.571 296 S HA 0.745 nan 4.470 nan 0.000 0.284 296 S C -1.487 172.796 174.600 -0.529 0.000 1.128 296 S CA -0.359 57.690 58.200 -0.251 0.000 0.970 296 S CB 2.078 65.210 63.200 -0.113 0.000 1.039 296 S HN 0.274 8.269 8.310 -0.525 0.000 0.485 297 Y N 2.732 123.102 120.300 0.117 0.000 2.492 297 Y HA 0.080 nan 4.550 nan 0.000 0.346 297 Y C -1.945 174.033 175.900 0.130 0.000 0.997 297 Y CA -0.935 57.237 58.100 0.119 0.000 1.025 297 Y CB 3.948 42.481 38.460 0.123 0.000 1.263 297 Y HN 0.851 9.256 8.280 0.209 0.000 0.454 298 D N 3.146 123.704 120.400 0.263 0.000 2.396 298 D HA 0.289 nan 4.640 nan 0.000 0.225 298 D C -0.246 176.203 176.300 0.249 0.000 1.121 298 D CA -1.213 52.899 54.000 0.187 0.000 0.853 298 D CB -0.118 40.739 40.800 0.095 0.000 1.043 298 D HN 0.258 8.780 8.370 0.253 0.000 0.500 299 L N 3.160 124.517 121.223 0.224 0.000 2.554 299 L HA -0.050 nan 4.340 nan 0.000 0.226 299 L C 1.641 178.545 176.870 0.057 0.000 1.137 299 L CA 0.740 55.719 54.840 0.232 0.000 0.863 299 L CB -0.270 41.895 42.059 0.177 0.000 0.985 299 L HN 0.354 8.705 8.230 0.202 0.000 0.451 300 T N 1.496 115.973 114.554 -0.128 0.000 2.624 300 T HA -0.486 nan 4.350 nan 0.000 0.268 300 T C 1.818 176.205 174.700 -0.522 0.000 1.041 300 T CA 5.407 67.176 62.100 -0.552 0.000 1.159 300 T CB -0.889 67.650 68.868 -0.548 0.000 0.863 300 T HN -0.114 8.267 8.240 -0.055 -0.173 0.434 301 S N -0.030 115.451 115.700 -0.364 0.000 2.406 301 S HA -0.317 nan 4.470 nan 0.000 0.228 301 S C 2.049 176.459 174.600 -0.316 0.000 1.020 301 S CA 3.555 61.548 58.200 -0.345 0.000 0.965 301 S CB -0.222 62.762 63.200 -0.359 0.000 0.798 301 S HN 0.259 8.386 8.310 -0.305 0.000 0.488 302 H N 3.022 122.060 119.070 -0.054 0.000 2.357 302 H HA -0.171 nan 4.556 nan 0.000 0.301 302 H C 2.478 177.814 175.328 0.013 0.000 1.082 302 H CA 3.129 59.164 56.048 -0.021 0.000 1.342 302 H CB -0.087 29.659 29.762 -0.026 0.000 1.389 302 H HN -0.779 7.270 8.280 -0.385 0.000 0.511 303 L N -1.206 120.097 121.223 0.132 0.000 2.093 303 L HA -0.339 nan 4.340 nan 0.000 0.208 303 L C 1.955 178.946 176.870 0.202 0.000 1.085 303 L CA 2.817 57.782 54.840 0.207 0.000 0.755 303 L CB -0.536 41.720 42.059 0.328 0.000 0.904 303 L HN 0.297 8.580 8.230 0.087 0.000 0.435 304 A N -0.907 121.992 122.820 0.132 0.000 1.902 304 A HA -0.316 nan 4.320 nan 0.000 0.217 304 A C 2.512 180.137 177.584 0.068 0.000 1.181 304 A CA 3.103 55.221 52.037 0.136 0.000 0.623 304 A CB -0.922 18.106 19.000 0.047 0.000 0.818 304 A HN 0.205 8.351 8.150 -0.006 0.000 0.443 305 R N -2.164 118.353 120.500 0.027 0.000 2.120 305 R HA -0.251 nan 4.340 nan 0.000 0.234 305 R C 1.661 177.985 176.300 0.041 0.000 1.123 305 R CA 2.468 58.582 56.100 0.022 0.000 0.975 305 R CB -0.098 30.208 30.300 0.009 0.000 0.866 305 R HN -0.171 8.005 8.270 0.002 0.095 0.446 306 L N -4.048 117.213 121.223 0.063 0.000 2.478 306 L HA -0.112 nan 4.340 nan 0.000 0.223 306 L C 0.047 176.936 176.870 0.032 0.000 1.140 306 L CA 0.630 55.504 54.840 0.058 0.000 0.842 306 L CB 0.210 42.326 42.059 0.095 0.000 0.953 306 L HN -0.469 7.690 8.230 0.082 0.120 0.452 307 G N -4.377 104.448 108.800 0.041 0.000 2.227 307 G HA2 -0.242 nan 3.960 nan 0.000 0.168 307 G HA3 -0.242 nan 3.960 nan 0.000 0.168 307 G C -0.566 174.346 174.900 0.021 0.000 1.006 307 G CA -0.408 44.700 45.100 0.014 0.000 0.684 307 G HN -0.529 7.631 8.290 0.067 0.170 0.489 308 V N 2.711 122.669 119.914 0.073 0.000 2.267 308 V HA -0.008 nan 4.120 nan 0.000 0.254 308 V C -0.853 175.338 176.094 0.161 0.000 1.144 308 V CA 0.450 62.793 62.300 0.071 0.000 0.992 308 V CB -2.400 29.485 31.823 0.102 0.000 1.199 308 V HN -0.230 8.025 8.190 0.109 0.000 0.493 309 Q N 5.732 125.580 119.800 0.079 0.000 2.514 309 Q HA 0.121 nan 4.340 nan 0.000 0.208 309 Q C 1.753 177.798 176.000 0.076 0.000 0.938 309 Q CA 2.294 58.169 55.803 0.120 0.000 0.892 309 Q CB 1.407 30.187 28.738 0.071 0.000 1.050 309 Q HN -0.075 8.435 8.270 0.024 -0.226 0.595 310 D N 1.460 121.865 120.400 0.008 0.000 2.182 310 D HA -0.244 nan 4.640 nan 0.000 0.201 310 D C 2.592 178.871 176.300 -0.036 0.000 0.986 310 D CA 3.060 57.057 54.000 -0.005 0.000 0.847 310 D CB -0.450 40.341 40.800 -0.014 0.000 0.942 310 D HN 0.173 8.935 8.370 -0.001 -0.393 0.467 311 L N -0.171 120.956 121.223 -0.159 0.000 2.081 311 L HA -0.352 nan 4.340 nan 0.000 0.212 311 L C 0.685 177.404 176.870 -0.252 0.000 1.080 311 L CA 3.288 57.944 54.840 -0.307 0.000 0.754 311 L CB -0.009 41.684 42.059 -0.609 0.000 0.893 311 L HN -0.262 7.852 8.230 -0.164 0.018 0.433 312 F N -6.765 113.257 119.950 0.120 0.000 2.776 312 F HA 0.079 nan 4.527 nan 0.000 0.300 312 F C 0.466 176.392 175.800 0.209 0.000 1.116 312 F CA 0.116 58.225 58.000 0.183 0.000 1.375 312 F CB -0.409 38.656 39.000 0.107 0.000 1.109 312 F HN -0.648 7.551 8.300 -0.125 0.026 0.585 313 N N -0.644 118.183 118.700 0.211 0.000 2.514 313 N HA 0.040 nan 4.740 nan 0.000 0.299 313 N C 1.520 176.972 175.510 -0.098 0.000 1.292 313 N CA -0.903 52.175 53.050 0.046 0.000 0.963 313 N CB 1.331 39.836 38.487 0.030 0.000 1.124 313 N HN -0.435 7.835 8.380 0.147 0.198 0.580 314 G N -0.992 107.699 108.800 -0.182 0.000 5.311 314 G HA2 -0.427 nan 3.960 nan 0.000 0.234 314 G HA3 -0.427 nan 3.960 nan 0.000 0.234 314 G C 0.833 175.699 174.900 -0.056 0.000 1.065 314 G CA 2.400 47.439 45.100 -0.102 0.000 0.584 314 G HN 0.482 8.666 8.290 -0.178 0.000 0.915 315 K N -1.109 119.265 120.400 -0.043 0.000 2.370 315 K HA 0.158 nan 4.320 nan 0.000 0.194 315 K C -0.483 176.112 176.600 -0.007 0.000 1.070 315 K CA -0.569 55.706 56.287 -0.020 0.000 0.998 315 K CB 1.303 33.795 32.500 -0.013 0.000 0.911 315 K HN -0.551 7.671 8.250 -0.055 -0.005 0.533 316 A N 0.638 123.462 122.820 0.007 0.000 2.548 316 A HA -0.167 nan 4.320 nan 0.000 0.247 316 A C -0.835 176.757 177.584 0.012 0.000 1.067 316 A CA 0.808 52.858 52.037 0.021 0.000 0.757 316 A CB 0.095 19.148 19.000 0.089 0.000 0.996 316 A HN -0.355 7.797 8.150 0.003 0.000 0.504 317 D N 5.092 125.490 120.400 -0.004 0.000 2.473 317 D HA 0.197 nan 4.640 nan 0.000 0.226 317 D C -1.493 174.790 176.300 -0.028 0.000 1.089 317 D CA -0.938 53.055 54.000 -0.011 0.000 0.883 317 D CB 0.610 41.405 40.800 -0.009 0.000 1.029 317 D HN 0.314 8.677 8.370 -0.011 0.000 0.517 318 L N 4.786 125.986 121.223 -0.037 0.000 3.154 318 L HA 0.317 nan 4.340 nan 0.000 0.266 318 L C 0.147 176.958 176.870 -0.098 0.000 1.300 318 L CA -1.285 53.505 54.840 -0.083 0.000 1.028 318 L CB -0.413 41.593 42.059 -0.089 0.000 1.412 318 L HN 0.081 8.300 8.230 -0.018 0.000 0.564 319 S N 1.593 117.253 115.700 -0.067 0.000 2.561 319 S HA -0.124 nan 4.470 nan 0.000 0.225 319 S C 2.291 176.847 174.600 -0.075 0.000 0.977 319 S CA 2.789 60.955 58.200 -0.056 0.000 0.926 319 S CB -0.552 62.628 63.200 -0.034 0.000 0.769 319 S HN -0.063 8.389 8.310 -0.053 -0.174 0.533 320 G N 1.469 110.203 108.800 -0.110 0.000 2.509 320 G HA2 -0.149 nan 3.960 nan 0.000 0.218 320 G HA3 -0.149 nan 3.960 nan 0.000 0.218 320 G C 0.338 175.114 174.900 -0.206 0.000 1.124 320 G CA 1.342 46.372 45.100 -0.118 0.000 0.776 320 G HN -0.168 8.009 8.290 -0.114 0.045 0.547 321 M N -1.048 118.347 119.600 -0.342 0.000 2.486 321 M HA 0.080 nan 4.480 nan 0.000 0.264 321 M C 0.409 176.707 176.300 -0.003 0.000 1.125 321 M CA 2.722 57.748 55.300 -0.456 0.000 1.144 321 M CB 1.638 33.881 32.600 -0.594 0.000 1.353 321 M HN -0.412 7.556 8.290 -0.277 0.156 0.466 322 S N -5.184 110.504 115.700 -0.020 0.000 2.904 322 S HA 0.111 nan 4.470 nan 0.000 0.260 322 S C 0.819 175.390 174.600 -0.049 0.000 1.000 322 S CA 0.077 58.263 58.200 -0.023 0.000 1.274 322 S CB 1.432 64.623 63.200 -0.016 0.000 1.196 322 S HN -0.525 7.748 8.310 -0.062 0.000 0.678 323 G N 1.746 110.525 108.800 -0.035 0.000 2.205 323 G HA2 -0.426 nan 3.960 nan 0.000 0.261 323 G HA3 -0.426 nan 3.960 nan 0.000 0.261 323 G C -1.367 173.514 174.900 -0.030 0.000 0.980 323 G CA 0.100 45.180 45.100 -0.032 0.000 0.632 323 G HN 0.305 8.481 8.290 -0.037 0.092 0.533 324 A N -0.641 122.163 122.820 -0.027 0.000 2.423 324 A HA 0.280 nan 4.320 nan 0.000 0.304 324 A C -1.096 176.485 177.584 -0.005 0.000 1.104 324 A CA -1.404 50.624 52.037 -0.016 0.000 0.757 324 A CB 1.687 20.678 19.000 -0.014 0.000 1.313 324 A HN -0.684 7.364 8.150 -0.026 0.086 0.423 325 R N 1.518 122.018 120.500 -0.001 0.000 4.609 325 R HA -0.004 nan 4.340 nan 0.000 0.235 325 R C -1.067 175.247 176.300 0.025 0.000 1.836 325 R CA 0.616 56.720 56.100 0.007 0.000 1.564 325 R CB -1.593 28.707 30.300 0.000 0.000 1.382 325 R HN 0.414 8.681 8.270 -0.004 0.000 0.776 326 D N -2.294 118.130 120.400 0.040 0.000 2.369 326 D HA -0.002 nan 4.640 nan 0.000 0.211 326 D C -1.105 175.251 176.300 0.094 0.000 1.077 326 D CA -0.072 53.966 54.000 0.064 0.000 0.842 326 D CB 0.939 41.782 40.800 0.072 0.000 0.947 326 D HN -0.245 8.067 8.370 0.036 0.079 0.509 327 L N -1.741 119.532 121.223 0.083 0.000 2.333 327 L HA 0.863 nan 4.340 nan 0.000 0.269 327 L C -1.918 175.056 176.870 0.172 0.000 1.010 327 L CA -0.684 54.200 54.840 0.073 0.000 0.818 327 L CB 3.381 45.420 42.059 -0.033 0.000 1.306 327 L HN -0.734 7.480 8.230 0.061 0.053 0.430 328 F N -3.130 116.787 119.950 -0.055 0.000 2.685 328 F HA 0.660 nan 4.527 nan 0.000 0.315 328 F C -2.689 173.093 175.800 -0.030 0.000 1.126 328 F CA -2.346 55.626 58.000 -0.046 0.000 0.950 328 F CB 2.287 41.274 39.000 -0.021 0.000 1.360 328 F HN 0.511 8.767 8.300 -0.073 0.000 0.469 329 V N 1.518 121.296 119.914 -0.228 0.000 2.385 329 V HA 0.258 nan 4.120 nan 0.000 0.269 329 V C -0.148 175.899 176.094 -0.078 0.000 1.043 329 V CA -0.419 61.758 62.300 -0.207 0.000 0.906 329 V CB -1.209 30.570 31.823 -0.072 0.000 0.995 329 V HN -0.146 8.054 8.190 0.017 0.000 0.467 330 S N 7.764 123.288 115.700 -0.293 0.000 2.377 330 S HA -0.115 nan 4.470 nan 0.000 0.223 330 S C 0.238 174.902 174.600 0.108 0.000 1.030 330 S CA 2.021 60.209 58.200 -0.021 0.000 0.970 330 S CB 1.414 64.544 63.200 -0.117 0.000 0.830 330 S HN 0.540 8.589 8.310 -0.435 0.000 0.473 331 K N -0.754 119.689 120.400 0.073 0.000 2.527 331 K HA 0.377 nan 4.320 nan 0.000 0.260 331 K C -2.553 174.124 176.600 0.128 0.000 0.937 331 K CA -0.402 55.923 56.287 0.062 0.000 0.826 331 K CB 4.356 36.870 32.500 0.023 0.000 1.359 331 K HN -0.834 7.428 8.250 0.020 0.000 0.434 332 I N 2.564 123.215 120.570 0.134 0.000 2.382 332 I HA 0.658 nan 4.170 nan 0.000 0.285 332 I C -1.530 174.678 176.117 0.152 0.000 1.007 332 I CA -0.992 60.410 61.300 0.171 0.000 1.142 332 I CB 1.812 39.961 38.000 0.247 0.000 1.289 332 I HN 0.120 8.357 8.210 0.045 0.000 0.453 333 I N 3.968 124.636 120.570 0.162 0.000 2.562 333 I HA 0.808 nan 4.170 nan 0.000 0.301 333 I C -2.582 173.700 176.117 0.276 0.000 1.003 333 I CA -2.586 58.831 61.300 0.194 0.000 1.127 333 I CB 3.275 41.357 38.000 0.137 0.000 1.304 333 I HN 0.527 8.828 8.210 0.151 0.000 0.446 334 H N 7.125 126.313 119.070 0.196 0.000 2.609 334 H HA 0.657 nan 4.556 nan 0.000 0.344 334 H C -1.912 173.570 175.328 0.258 0.000 1.040 334 H CA -1.542 54.637 56.048 0.218 0.000 1.216 334 H CB 3.222 33.110 29.762 0.211 0.000 1.529 334 H HN 0.646 9.153 8.280 0.379 0.000 0.519 335 K N 5.807 126.139 120.400 -0.114 0.000 2.318 335 K HA 0.757 nan 4.320 nan 0.000 0.249 335 K C -1.788 174.720 176.600 -0.154 0.000 0.942 335 K CA -1.712 54.545 56.287 -0.050 0.000 0.808 335 K CB 3.918 36.433 32.500 0.025 0.000 1.189 335 K HN 0.592 8.727 8.250 -0.190 0.000 0.428 336 S N -0.221 115.526 115.700 0.078 0.000 2.651 336 S HA 0.981 nan 4.470 nan 0.000 0.279 336 S C -1.815 173.061 174.600 0.461 0.000 1.148 336 S CA -1.363 56.983 58.200 0.243 0.000 0.837 336 S CB 3.656 67.020 63.200 0.273 0.000 1.138 336 S HN 0.684 9.081 8.310 0.145 0.000 0.478 337 F N 0.079 120.273 119.950 0.406 0.000 2.654 337 F HA 0.524 nan 4.527 nan 0.000 0.314 337 F C -3.337 172.547 175.800 0.141 0.000 1.116 337 F CA 0.164 58.293 58.000 0.215 0.000 1.017 337 F CB 3.659 42.737 39.000 0.131 0.000 1.285 337 F HN 0.071 8.817 8.300 0.744 0.000 0.448 338 V N 6.307 125.650 119.914 -0.952 0.000 2.851 338 V HA 0.656 nan 4.120 nan 0.000 0.307 338 V C -3.359 172.117 176.094 -1.031 0.000 1.129 338 V CA -1.382 60.391 62.300 -0.878 0.000 0.932 338 V CB 4.403 35.581 31.823 -1.074 0.000 1.024 338 V HN 0.712 8.242 8.190 -1.101 0.000 0.426 339 D N 8.771 128.752 120.400 -0.698 0.000 2.505 339 D HA 0.677 nan 4.640 nan 0.000 0.250 339 D C -2.706 173.353 176.300 -0.402 0.000 1.164 339 D CA -0.998 52.703 54.000 -0.499 0.000 0.870 339 D CB 2.713 43.392 40.800 -0.201 0.000 1.160 339 D HN 0.407 8.504 8.370 -0.455 0.000 0.549 340 L N 5.959 126.849 121.223 -0.555 0.000 2.313 340 L HA 0.836 nan 4.340 nan 0.000 0.283 340 L C -2.719 173.998 176.870 -0.255 0.000 1.013 340 L CA -1.183 53.397 54.840 -0.433 0.000 0.816 340 L CB 2.492 44.091 42.059 -0.766 0.000 1.236 340 L HN 0.698 8.505 8.230 -0.705 0.000 0.419 341 N N 5.896 124.576 118.700 -0.034 0.000 3.506 341 N HA 0.213 nan 4.740 nan 0.000 0.331 341 N C -0.264 175.385 175.510 0.231 0.000 1.631 341 N CA -0.236 52.827 53.050 0.022 0.000 0.786 341 N CB 0.472 38.955 38.487 -0.007 0.000 2.023 341 N HN 0.500 8.898 8.380 0.030 0.000 0.621 342 E N -1.079 119.234 120.200 0.188 0.000 2.106 342 E HA -0.300 nan 4.350 nan 0.000 0.192 342 E C 2.237 179.157 176.600 0.535 0.000 0.984 342 E CA 4.307 60.913 56.400 0.343 0.000 0.806 342 E CB -0.273 29.559 29.700 0.219 0.000 0.750 342 E HN 0.479 8.901 8.360 0.103 0.000 0.458 343 E N -2.794 117.601 120.200 0.325 0.000 2.112 343 E HA -0.105 nan 4.350 nan 0.000 0.190 343 E C 0.883 177.541 176.600 0.097 0.000 0.979 343 E CA 1.411 57.951 56.400 0.232 0.000 0.814 343 E CB 1.074 30.825 29.700 0.085 0.000 0.762 343 E HN -0.506 8.151 8.360 0.212 -0.170 0.460 344 G N -3.264 105.422 108.800 -0.189 0.000 2.512 344 G HA2 0.093 nan 3.960 nan 0.000 0.181 344 G HA3 0.093 nan 3.960 nan 0.000 0.181 344 G C -2.690 171.853 174.900 -0.596 0.000 1.173 344 G CA 0.519 45.079 45.100 -0.899 0.000 0.988 344 G HN -0.616 7.908 8.290 0.043 -0.208 0.485 345 T N 2.098 116.351 114.554 -0.501 0.000 3.032 345 T HA 0.539 nan 4.350 nan 0.000 0.312 345 T C -2.818 171.619 174.700 -0.437 0.000 1.078 345 T CA 0.472 62.365 62.100 -0.346 0.000 1.028 345 T CB 3.297 72.068 68.868 -0.162 0.000 1.091 345 T HN -0.108 7.809 8.240 -0.539 0.000 0.457 346 E N 5.612 125.646 120.200 -0.277 0.000 2.129 346 E HA 0.747 nan 4.350 nan 0.000 0.268 346 E C -2.608 173.968 176.600 -0.039 0.000 0.900 346 E CA -2.169 54.087 56.400 -0.240 0.000 0.755 346 E CB 2.786 32.462 29.700 -0.040 0.000 1.117 346 E HN 0.342 8.576 8.360 -0.211 0.000 0.410 347 A N 5.761 128.563 122.820 -0.031 0.000 2.371 347 A HA 1.031 nan 4.320 nan 0.000 0.311 347 A C -2.796 174.929 177.584 0.235 0.000 1.068 347 A CA -1.718 50.448 52.037 0.216 0.000 0.744 347 A CB 3.984 23.177 19.000 0.322 0.000 1.239 347 A HN 1.053 8.943 8.150 -0.253 0.108 0.435 348 A N 1.191 124.266 122.820 0.426 0.000 2.539 348 A HA 1.107 nan 4.320 nan 0.000 0.296 348 A C -2.933 174.838 177.584 0.312 0.000 1.073 348 A CA -1.334 50.918 52.037 0.359 0.000 0.700 348 A CB 3.600 22.828 19.000 0.380 0.000 1.296 348 A HN 0.921 9.305 8.150 0.562 0.104 0.405 349 A N -0.842 122.099 122.820 0.201 0.000 2.610 349 A HA 0.999 nan 4.320 nan 0.000 0.291 349 A C -2.913 174.719 177.584 0.080 0.000 1.086 349 A CA -0.711 51.372 52.037 0.077 0.000 0.677 349 A CB 3.682 22.711 19.000 0.049 0.000 1.278 349 A HN 0.543 8.817 8.150 0.207 0.000 0.414 350 A N -1.653 121.171 122.820 0.005 0.000 2.566 350 A HA 0.800 nan 4.320 nan 0.000 0.297 350 A C -2.552 175.137 177.584 0.175 0.000 1.059 350 A CA -0.114 51.995 52.037 0.120 0.000 0.691 350 A CB 3.186 22.254 19.000 0.112 0.000 1.282 350 A HN 0.392 8.433 8.150 -0.181 0.000 0.401 351 T N 2.142 116.860 114.554 0.274 0.000 2.841 351 T HA 0.817 nan 4.350 nan 0.000 0.285 351 T C -2.217 172.617 174.700 0.223 0.000 0.991 351 T CA -0.768 61.519 62.100 0.312 0.000 0.966 351 T CB 2.327 71.392 68.868 0.328 0.000 0.962 351 T HN 0.550 8.944 8.240 0.257 0.000 0.438 352 A N 5.391 128.325 122.820 0.191 0.000 2.343 352 A HA 0.960 nan 4.320 nan 0.000 0.316 352 A C -2.065 175.595 177.584 0.127 0.000 1.104 352 A CA -2.107 50.021 52.037 0.151 0.000 0.768 352 A CB 2.966 22.044 19.000 0.130 0.000 1.213 352 A HN 0.798 9.068 8.150 0.199 0.000 0.456 353 G N 1.437 110.298 108.800 0.102 0.000 2.437 353 G HA2 0.568 nan 3.960 nan 0.000 0.315 353 G HA3 0.568 nan 3.960 nan 0.000 0.315 353 G C -1.993 172.923 174.900 0.028 0.000 1.210 353 G CA -1.191 43.958 45.100 0.081 0.000 0.943 353 G HN 0.317 8.668 8.290 0.101 0.000 0.471 354 T N 3.095 117.642 114.554 -0.011 0.000 2.767 354 T HA 0.799 nan 4.350 nan 0.000 0.288 354 T C -0.695 173.890 174.700 -0.192 0.000 0.963 354 T CA -2.166 59.872 62.100 -0.102 0.000 1.019 354 T CB 0.753 69.551 68.868 -0.117 0.000 0.923 354 T HN 0.611 8.862 8.240 0.019 0.000 0.468 355 I N 5.293 125.720 120.570 -0.238 0.000 2.362 355 I HA 0.861 nan 4.170 nan 0.000 0.289 355 I C -1.433 174.450 176.117 -0.390 0.000 0.994 355 I CA -1.505 59.611 61.300 -0.307 0.000 1.158 355 I CB 0.081 37.971 38.000 -0.184 0.000 1.315 355 I HN 0.810 8.887 8.210 -0.223 0.000 0.451 356 L N 4.245 125.137 121.223 -0.553 0.000 2.303 356 L HA 0.804 nan 4.340 nan 0.000 0.266 356 L C -0.879 175.862 176.870 -0.215 0.000 1.011 356 L CA -2.325 52.270 54.840 -0.408 0.000 0.818 356 L CB 2.727 44.554 42.059 -0.385 0.000 1.326 356 L HN 0.821 8.558 8.230 -0.821 0.000 0.435 357 L N 0.354 121.544 121.223 -0.055 0.000 2.513 357 L HA -0.192 nan 4.340 nan 0.000 0.272 357 L C -0.650 176.411 176.870 0.318 0.000 1.187 357 L CA 0.644 55.535 54.840 0.085 0.000 0.895 357 L CB -0.395 41.691 42.059 0.045 0.000 1.147 357 L HN -0.457 7.713 8.230 -0.100 0.000 0.483 358 A N 0.000 123.015 122.820 0.325 0.000 2.254 358 A HA 0.000 nan 4.320 nan 0.000 0.244 358 A CA 0.000 52.132 52.037 0.159 0.000 0.836 358 A CB 0.000 19.052 19.000 0.087 0.000 0.831 358 A HN 0.000 8.174 8.150 0.236 0.117 0.486