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 3c99_1_A DATA FIRST_RESID 11 DATA SEQUENCE SFDDAVEERV INEEYKIWKK NTPFLYDLVM THALEWPSLT AQWLPDVTKQ DATA SEQUENCE DGKDYSVHRL ILGTHTSDEQ NHLLIASVQL PSEDXXXXXX XXXXXXXXXX DATA SEQUENCE XFGSVCGKIE IEIKINHEGE VNRARYMPQN ACVIATKTPS SDVLVFDYTK DATA SEQUENCE HPXXXXXXXX CQPDLRLRGH QKEGYGLSWN PNLNGYLLSA SDDHTICLWD DATA SEQUENCE INATPKEHRV IDAKNIFTGH TAVVEDVAWH LLHESLFGSV ADDQKLMIWD DATA SEQUENCE TRNNNTSKPS HTVDAHTAEV NCLSFNPYSE FILATGSADK TVALWDLRNL DATA SEQUENCE KLKLHSFESH KDEIFQVQWS PHNETILASS GTDRRLHVWD LSKIGEEQST DATA SEQUENCE EDAEDGPPEL LFIHGGHTAK ISDFSWNPNE PWIICSVSED NIMQVWQMAE DATA SEQUENCE NVYND 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 11 S HA 0.000 nan 4.470 nan 0.000 0.327 11 S C 0.000 174.672 174.600 0.120 0.000 1.055 11 S CA 0.000 58.250 58.200 0.083 0.000 1.107 11 S CB 0.000 63.243 63.200 0.072 0.000 0.593 12 F N 2.014 121.964 119.950 0.001 0.000 2.069 12 F HA -0.024 4.502 4.527 -0.001 0.000 0.298 12 F C 1.862 177.663 175.800 0.001 0.000 1.113 12 F CA 2.554 60.554 58.000 0.001 0.000 1.214 12 F CB -0.568 38.432 39.000 0.001 0.000 0.978 12 F HN 0.734 nan 8.300 nan 0.000 0.474 13 D N 0.206 120.589 120.400 -0.029 0.000 2.144 13 D HA -0.177 4.463 4.640 -0.001 0.000 0.199 13 D C 1.934 178.153 176.300 -0.135 0.000 0.984 13 D CA 1.521 55.434 54.000 -0.143 0.000 0.834 13 D CB -0.540 40.253 40.800 -0.013 0.000 0.955 13 D HN 0.383 nan 8.370 nan 0.000 0.465 14 D N 0.775 121.136 120.400 -0.065 0.000 2.097 14 D HA -0.113 4.527 4.640 -0.001 0.000 0.195 14 D C 2.076 178.325 176.300 -0.084 0.000 0.989 14 D CA 1.251 55.218 54.000 -0.055 0.000 0.827 14 D CB -0.224 40.564 40.800 -0.021 0.000 0.966 14 D HN 0.124 nan 8.370 nan 0.000 0.456 15 A N 0.984 123.747 122.820 -0.096 0.000 1.865 15 A HA -0.163 4.157 4.320 -0.001 0.000 0.217 15 A C 2.622 180.105 177.584 -0.168 0.000 1.191 15 A CA 1.561 53.536 52.037 -0.104 0.000 0.623 15 A CB -0.943 18.018 19.000 -0.064 0.000 0.826 15 A HN 0.138 nan 8.150 nan 0.000 0.444 16 V N 0.175 119.901 119.914 -0.313 0.000 2.287 16 V HA -0.322 3.798 4.120 -0.001 0.000 0.248 16 V C 2.563 178.549 176.094 -0.181 0.000 1.053 16 V CA 2.551 64.660 62.300 -0.319 0.000 1.027 16 V CB -0.822 30.699 31.823 -0.504 0.000 0.646 16 V HN 0.818 nan 8.190 nan 0.000 0.447 17 E N 0.368 120.476 120.200 -0.154 0.000 2.023 17 E HA -0.321 4.029 4.350 -0.001 0.000 0.196 17 E C 2.312 178.867 176.600 -0.075 0.000 1.003 17 E CA 1.882 58.225 56.400 -0.095 0.000 0.809 17 E CB -0.340 29.316 29.700 -0.074 0.000 0.755 17 E HN 0.691 nan 8.360 nan 0.000 0.449 18 E N -0.043 120.113 120.200 -0.073 0.000 2.171 18 E HA -0.279 4.070 4.350 -0.001 0.000 0.197 18 E C 2.285 178.852 176.600 -0.055 0.000 0.997 18 E CA 0.901 57.264 56.400 -0.060 0.000 0.810 18 E CB 0.030 29.697 29.700 -0.056 0.000 0.738 18 E HN 0.084 nan 8.360 nan 0.000 0.467 19 R N 0.205 120.666 120.500 -0.064 0.000 2.066 19 R HA -0.076 4.264 4.340 -0.001 0.000 0.232 19 R C 2.377 178.654 176.300 -0.038 0.000 1.131 19 R CA 1.125 57.194 56.100 -0.051 0.000 0.955 19 R CB -0.600 29.662 30.300 -0.064 0.000 0.851 19 R HN 0.181 nan 8.270 nan 0.000 0.432 20 V N 1.447 121.333 119.914 -0.047 0.000 2.427 20 V HA -0.220 3.900 4.120 -0.001 0.000 0.248 20 V C 2.450 178.534 176.094 -0.017 0.000 1.051 20 V CA 1.482 63.763 62.300 -0.032 0.000 1.048 20 V CB -0.437 31.363 31.823 -0.039 0.000 0.666 20 V HN 0.230 nan 8.190 nan 0.000 0.456 21 I N 0.644 121.200 120.570 -0.024 0.000 2.163 21 I HA -0.262 3.908 4.170 -0.001 0.000 0.243 21 I C 2.444 178.573 176.117 0.019 0.000 1.085 21 I CA 1.638 62.929 61.300 -0.016 0.000 1.347 21 I CB -0.552 37.424 38.000 -0.039 0.000 1.044 21 I HN 0.406 nan 8.210 nan 0.000 0.408 22 N N 0.569 119.274 118.700 0.008 0.000 2.080 22 N HA -0.160 4.580 4.740 -0.001 0.000 0.189 22 N C 1.783 177.346 175.510 0.088 0.000 1.036 22 N CA 1.157 54.232 53.050 0.042 0.000 0.846 22 N CB -0.402 38.087 38.487 0.005 0.000 1.015 22 N HN 0.286 nan 8.380 nan 0.000 0.423 23 E N 1.448 121.673 120.200 0.041 0.000 2.130 23 E HA -0.159 4.191 4.350 -0.001 0.000 0.196 23 E C 1.772 178.397 176.600 0.041 0.000 0.998 23 E CA 0.891 57.310 56.400 0.033 0.000 0.806 23 E CB -0.147 29.558 29.700 0.007 0.000 0.738 23 E HN 0.541 nan 8.360 nan 0.000 0.459 24 E N -0.536 119.690 120.200 0.044 0.000 2.072 24 E HA -0.163 4.187 4.350 -0.001 0.000 0.190 24 E C 2.020 178.668 176.600 0.080 0.000 0.982 24 E CA 0.597 57.020 56.400 0.038 0.000 0.803 24 E CB -0.261 29.446 29.700 0.012 0.000 0.755 24 E HN 0.269 nan 8.360 nan 0.000 0.453 25 Y N 2.198 122.497 120.300 -0.002 0.000 2.165 25 Y HA -0.264 4.286 4.550 -0.001 0.000 0.286 25 Y C 2.271 178.239 175.900 0.114 0.000 1.155 25 Y CA 1.771 59.895 58.100 0.041 0.000 1.164 25 Y CB 0.016 38.463 38.460 -0.023 0.000 0.978 25 Y HN -0.161 nan 8.280 nan 0.000 0.513 26 K N -0.060 120.421 120.400 0.134 0.000 2.001 26 K HA -0.219 4.101 4.320 -0.001 0.000 0.214 26 K C 1.832 178.395 176.600 -0.061 0.000 1.050 26 K CA 2.172 58.487 56.287 0.045 0.000 0.934 26 K CB -0.312 32.222 32.500 0.057 0.000 0.718 26 K HN 0.309 nan 8.250 nan 0.000 0.443 27 I N -0.195 120.352 120.570 -0.037 0.000 2.163 27 I HA -0.282 3.887 4.170 -0.001 0.000 0.243 27 I C 2.239 178.291 176.117 -0.107 0.000 1.085 27 I CA 1.253 62.511 61.300 -0.071 0.000 1.347 27 I CB -1.663 36.310 38.000 -0.044 0.000 1.044 27 I HN 0.452 nan 8.210 nan 0.000 0.408 28 W N 2.620 123.759 121.300 -0.269 0.000 2.311 28 W HA -0.298 4.361 4.660 -0.001 0.000 0.326 28 W C 2.859 179.175 176.519 -0.339 0.000 1.239 28 W CA 2.617 59.776 57.345 -0.311 0.000 1.258 28 W CB -0.504 28.715 29.460 -0.402 0.000 1.165 28 W HN 0.049 nan 8.180 nan 0.000 0.466 29 K N 0.413 120.536 120.400 -0.463 0.000 2.127 29 K HA -0.269 4.051 4.320 -0.001 0.000 0.208 29 K C 2.080 178.409 176.600 -0.452 0.000 1.047 29 K CA 2.083 58.013 56.287 -0.595 0.000 0.927 29 K CB -0.315 31.948 32.500 -0.395 0.000 0.716 29 K HN 0.169 nan 8.250 nan 0.000 0.450 30 K N -0.081 120.127 120.400 -0.321 0.000 2.148 30 K HA -0.053 4.267 4.320 -0.001 0.000 0.204 30 K C 1.452 177.879 176.600 -0.288 0.000 1.050 30 K CA 0.912 57.050 56.287 -0.248 0.000 0.942 30 K CB -0.002 32.379 32.500 -0.198 0.000 0.724 30 K HN 0.223 nan 8.250 nan 0.000 0.446 31 N N 0.365 118.851 118.700 -0.358 0.000 2.336 31 N HA -0.015 4.725 4.740 -0.001 0.000 0.189 31 N C 1.151 176.542 175.510 -0.198 0.000 1.113 31 N CA 0.390 53.250 53.050 -0.318 0.000 0.858 31 N CB 0.372 38.682 38.487 -0.295 0.000 0.970 31 N HN 0.071 nan 8.380 nan 0.000 0.471 32 T N 2.247 116.554 114.554 -0.412 0.000 2.592 32 T HA -0.126 4.223 4.350 -0.001 0.000 0.267 32 T C -0.858 173.836 174.700 -0.009 0.000 1.060 32 T CA 1.569 63.421 62.100 -0.413 0.000 1.167 32 T CB -0.920 67.576 68.868 -0.620 0.000 0.863 32 T HN 0.352 nan 8.240 nan 0.000 0.431 33 P HA -0.079 nan 4.420 nan 0.000 0.221 33 P C 0.965 178.331 177.300 0.110 0.000 1.145 33 P CA 1.214 64.371 63.100 0.094 0.000 0.795 33 P CB -0.223 31.529 31.700 0.087 0.000 0.775 34 F N -0.480 119.444 119.950 -0.044 0.000 2.219 34 F HA 0.089 4.615 4.527 -0.001 0.000 0.294 34 F C 2.528 178.320 175.800 -0.014 0.000 1.086 34 F CA 0.851 58.828 58.000 -0.038 0.000 1.330 34 F CB -1.197 37.767 39.000 -0.060 0.000 1.047 34 F HN -0.248 nan 8.300 nan 0.000 0.495 35 L N -2.067 119.299 121.223 0.238 0.000 2.341 35 L HA -0.023 4.317 4.340 -0.001 0.000 0.214 35 L C -0.260 176.591 176.870 -0.033 0.000 1.115 35 L CA 0.481 55.401 54.840 0.133 0.000 0.820 35 L CB -0.234 41.917 42.059 0.153 0.000 0.944 35 L HN 0.020 nan 8.230 nan 0.000 0.452 36 Y N -1.832 118.510 120.300 0.070 0.000 2.659 36 Y HA 0.299 4.848 4.550 -0.001 0.000 0.333 36 Y C 0.513 176.425 175.900 0.020 0.000 1.064 36 Y CA -1.256 56.889 58.100 0.075 0.000 1.141 36 Y CB 0.744 39.285 38.460 0.134 0.000 1.316 36 Y HN -0.237 nan 8.280 nan 0.000 0.509 37 D N -0.245 120.283 120.400 0.214 0.000 2.479 37 D HA 0.174 4.813 4.640 -0.001 0.000 0.221 37 D C -0.923 175.463 176.300 0.142 0.000 1.104 37 D CA 0.675 54.743 54.000 0.112 0.000 0.849 37 D CB 1.201 42.039 40.800 0.063 0.000 1.072 37 D HN 0.101 nan 8.370 nan 0.000 0.502 38 L N 1.087 122.449 121.223 0.232 0.000 2.565 38 L HA 0.427 4.766 4.340 -0.001 0.000 0.261 38 L C -1.938 175.100 176.870 0.281 0.000 0.932 38 L CA -0.601 54.361 54.840 0.204 0.000 0.878 38 L CB 2.063 44.228 42.059 0.176 0.000 1.333 38 L HN -0.344 nan 8.230 nan 0.000 0.409 39 V N 5.678 125.698 119.914 0.177 0.000 2.697 39 V HA 0.520 4.640 4.120 -0.001 0.000 0.300 39 V C -0.516 175.663 176.094 0.142 0.000 1.115 39 V CA -0.380 62.015 62.300 0.158 0.000 0.912 39 V CB 2.097 33.870 31.823 -0.083 0.000 1.024 39 V HN 0.781 nan 8.190 nan 0.000 0.431 40 M N 3.497 123.218 119.600 0.201 0.000 2.204 40 M HA 0.550 5.029 4.480 -0.001 0.000 0.293 40 M C -0.622 175.794 176.300 0.194 0.000 0.994 40 M CA -0.238 55.162 55.300 0.167 0.000 0.925 40 M CB 2.570 35.263 32.600 0.155 0.000 1.577 40 M HN 0.574 nan 8.290 nan 0.000 0.439 41 T N 0.784 115.440 114.554 0.169 0.000 2.888 41 T HA 0.585 4.935 4.350 -0.001 0.000 0.284 41 T C -1.357 173.458 174.700 0.192 0.000 1.017 41 T CA -0.503 61.699 62.100 0.170 0.000 1.022 41 T CB 1.158 70.114 68.868 0.146 0.000 1.013 41 T HN 0.667 nan 8.240 nan 0.000 0.465 42 H N 0.344 119.454 119.070 0.067 0.000 3.026 42 H HA 0.572 5.128 4.556 -0.001 0.000 0.352 42 H C -1.326 174.021 175.328 0.031 0.000 1.090 42 H CA -0.487 55.586 56.048 0.043 0.000 1.268 42 H CB 0.982 30.770 29.762 0.043 0.000 1.816 42 H HN 0.807 nan 8.280 nan 0.000 0.518 43 A N 6.093 128.590 122.820 -0.537 0.000 2.253 43 A HA 0.478 4.798 4.320 -0.001 0.000 0.316 43 A C -0.501 176.865 177.584 -0.363 0.000 1.327 43 A CA -0.646 51.199 52.037 -0.320 0.000 0.917 43 A CB -0.088 18.772 19.000 -0.233 0.000 1.162 43 A HN 0.672 nan 8.150 nan 0.000 0.535 44 L N 1.481 122.645 121.223 -0.098 0.000 2.472 44 L HA 0.152 4.492 4.340 -0.001 0.000 0.260 44 L C 1.873 178.680 176.870 -0.106 0.000 1.209 44 L CA 0.011 54.849 54.840 -0.003 0.000 0.817 44 L CB 0.636 42.756 42.059 0.102 0.000 1.106 44 L HN 0.968 nan 8.230 nan 0.000 0.479 45 E N -0.367 119.749 120.200 -0.140 0.000 2.358 45 E HA -0.069 4.281 4.350 -0.001 0.000 0.195 45 E C -0.526 175.695 176.600 -0.633 0.000 1.010 45 E CA 0.487 56.644 56.400 -0.404 0.000 0.856 45 E CB 0.174 29.609 29.700 -0.443 0.000 0.795 45 E HN 0.461 nan 8.360 nan 0.000 0.504 46 W N -0.076 121.231 121.300 0.012 0.000 3.127 46 W HA 0.404 5.064 4.660 -0.000 0.000 0.330 46 W C -2.640 173.892 176.519 0.023 0.000 1.187 46 W CA -3.095 54.260 57.345 0.017 0.000 1.198 46 W CB 1.413 30.902 29.460 0.048 0.000 1.408 46 W HN -0.271 nan 8.180 nan 0.000 0.529 47 P HA 0.075 nan 4.420 nan 0.000 0.271 47 P C -0.513 176.902 177.300 0.192 0.000 1.218 47 P CA 0.064 63.278 63.100 0.190 0.000 0.780 47 P CB 1.113 32.899 31.700 0.142 0.000 0.901 48 S N 1.668 117.445 115.700 0.129 0.000 2.454 48 S HA 0.359 4.829 4.470 -0.001 0.000 0.306 48 S C 0.807 175.445 174.600 0.063 0.000 1.100 48 S CA -0.638 57.614 58.200 0.086 0.000 1.087 48 S CB 0.008 63.242 63.200 0.056 0.000 1.019 48 S HN 0.294 nan 8.310 nan 0.000 0.480 49 L N 3.135 124.379 121.223 0.035 0.000 2.477 49 L HA 0.222 4.562 4.340 -0.001 0.000 0.220 49 L C 1.373 178.255 176.870 0.020 0.000 1.106 49 L CA 0.357 55.216 54.840 0.031 0.000 0.851 49 L CB 0.218 42.283 42.059 0.009 0.000 0.994 49 L HN 0.586 nan 8.230 nan 0.000 0.462 50 T N -0.565 113.985 114.554 -0.007 0.000 2.926 50 T HA 0.811 5.161 4.350 -0.001 0.000 0.289 50 T C -1.508 173.177 174.700 -0.024 0.000 1.054 50 T CA -0.223 61.870 62.100 -0.012 0.000 1.015 50 T CB 1.974 70.822 68.868 -0.033 0.000 1.167 50 T HN 0.077 nan 8.240 nan 0.000 0.526 51 A N 2.401 125.202 122.820 -0.031 0.000 2.549 51 A HA 0.591 4.911 4.320 -0.001 0.000 0.306 51 A C -1.206 176.338 177.584 -0.067 0.000 1.053 51 A CA -0.551 51.443 52.037 -0.072 0.000 0.892 51 A CB 0.918 19.871 19.000 -0.079 0.000 1.329 51 A HN 0.790 nan 8.150 nan 0.000 0.388 52 Q N 1.921 121.682 119.800 -0.065 0.000 2.284 52 Q HA 0.498 4.838 4.340 -0.001 0.000 0.269 52 Q C -1.667 174.379 176.000 0.076 0.000 1.026 52 Q CA -0.522 55.310 55.803 0.048 0.000 0.831 52 Q CB 1.448 30.281 28.738 0.158 0.000 1.322 52 Q HN 0.743 nan 8.270 nan 0.000 0.419 53 W N 3.084 124.496 121.300 0.186 0.000 2.202 53 W HA 0.360 5.020 4.660 -0.001 0.000 0.332 53 W C -0.053 176.572 176.519 0.176 0.000 1.263 53 W CA -0.292 57.154 57.345 0.167 0.000 1.223 53 W CB 0.515 30.082 29.460 0.177 0.000 1.128 53 W HN 0.467 nan 8.180 nan 0.000 0.573 54 L N 4.219 125.641 121.223 0.332 0.000 2.379 54 L HA 0.221 4.561 4.340 -0.001 0.000 0.269 54 L C -1.190 175.704 176.870 0.041 0.000 1.084 54 L CA -1.745 53.097 54.840 0.004 0.000 0.802 54 L CB 1.153 43.178 42.059 -0.057 0.000 1.175 54 L HN 0.256 nan 8.230 nan 0.000 0.448 55 P HA -0.124 nan 4.420 nan 0.000 0.215 55 P C -0.459 176.807 177.300 -0.057 0.000 1.153 55 P CA 0.879 63.958 63.100 -0.035 0.000 0.853 55 P CB -0.126 31.533 31.700 -0.068 0.000 0.788 56 D N -0.091 120.259 120.400 -0.083 0.000 2.368 56 D HA 0.103 4.743 4.640 -0.001 0.000 0.240 56 D C -0.229 175.974 176.300 -0.162 0.000 1.169 56 D CA 0.042 53.985 54.000 -0.095 0.000 0.906 56 D CB 1.060 41.819 40.800 -0.068 0.000 1.187 56 D HN -0.092 nan 8.370 nan 0.000 0.435 57 V N 0.633 120.429 119.914 -0.197 0.000 2.686 57 V HA 0.317 4.436 4.120 -0.001 0.000 0.306 57 V C -0.108 175.886 176.094 -0.167 0.000 1.065 57 V CA -0.760 61.343 62.300 -0.329 0.000 0.894 57 V CB 2.133 33.705 31.823 -0.418 0.000 1.004 57 V HN 0.694 nan 8.190 nan 0.000 0.424 58 T N 4.660 119.143 114.554 -0.119 0.000 2.855 58 T HA 0.665 5.015 4.350 -0.001 0.000 0.281 58 T C -0.524 174.140 174.700 -0.060 0.000 1.007 58 T CA -0.735 61.330 62.100 -0.060 0.000 1.009 58 T CB 1.517 70.374 68.868 -0.019 0.000 0.983 58 T HN 0.637 nan 8.240 nan 0.000 0.455 59 K N 1.675 122.032 120.400 -0.071 0.000 2.480 59 K HA 0.624 4.944 4.320 -0.001 0.000 0.258 59 K C -0.919 175.618 176.600 -0.105 0.000 0.990 59 K CA -0.991 55.235 56.287 -0.101 0.000 0.857 59 K CB 2.401 34.851 32.500 -0.083 0.000 1.384 59 K HN 0.436 nan 8.250 nan 0.000 0.446 60 Q N 0.809 120.521 119.800 -0.147 0.000 2.345 60 Q HA 0.218 4.557 4.340 -0.001 0.000 0.275 60 Q C -1.536 174.396 176.000 -0.114 0.000 1.063 60 Q CA -0.864 54.867 55.803 -0.120 0.000 0.819 60 Q CB 2.302 30.958 28.738 -0.138 0.000 1.356 60 Q HN 0.515 nan 8.270 nan 0.000 0.418 61 D N 0.343 120.699 120.400 -0.073 0.000 2.382 61 D HA 0.228 4.868 4.640 -0.001 0.000 0.245 61 D C 1.027 177.293 176.300 -0.057 0.000 1.120 61 D CA 1.413 55.378 54.000 -0.058 0.000 0.890 61 D CB 1.404 42.181 40.800 -0.038 0.000 1.201 61 D HN 0.881 nan 8.370 nan 0.000 0.433 62 G N 1.810 110.581 108.800 -0.049 0.000 2.268 62 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.240 62 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.240 62 G C 0.311 175.188 174.900 -0.038 0.000 1.010 62 G CA -0.091 44.989 45.100 -0.033 0.000 0.618 62 G HN 0.416 nan 8.290 nan 0.000 0.516 63 K N 1.817 122.156 120.400 -0.102 0.000 2.249 63 K HA 0.331 4.651 4.320 -0.001 0.000 0.280 63 K C 0.604 177.133 176.600 -0.118 0.000 1.033 63 K CA 0.083 56.273 56.287 -0.162 0.000 0.946 63 K CB 1.200 33.390 32.500 -0.515 0.000 1.005 63 K HN 0.527 nan 8.250 nan 0.000 0.469 64 D N 1.431 121.866 120.400 0.059 0.000 2.325 64 D HA -0.039 4.601 4.640 -0.001 0.000 0.234 64 D C 0.088 176.499 176.300 0.185 0.000 1.122 64 D CA 0.040 54.105 54.000 0.108 0.000 0.850 64 D CB -0.428 40.455 40.800 0.139 0.000 0.921 64 D HN 0.524 nan 8.370 nan 0.000 0.513 65 Y N -1.244 119.075 120.300 0.031 0.000 2.625 65 Y HA 0.591 5.140 4.550 -0.001 0.000 0.338 65 Y C -0.753 175.183 175.900 0.061 0.000 1.123 65 Y CA -1.459 56.668 58.100 0.045 0.000 1.046 65 Y CB 0.935 39.422 38.460 0.045 0.000 1.299 65 Y HN -0.105 nan 8.280 nan 0.000 0.464 66 S N 0.500 116.298 115.700 0.164 0.000 2.607 66 S HA 0.844 5.314 4.470 -0.001 0.000 0.303 66 S C -1.370 173.434 174.600 0.341 0.000 1.086 66 S CA -0.825 57.451 58.200 0.128 0.000 0.995 66 S CB 1.856 65.160 63.200 0.174 0.000 1.084 66 S HN 0.712 nan 8.310 nan 0.000 0.507 67 V N 2.624 122.685 119.914 0.245 0.000 2.435 67 V HA 0.498 4.618 4.120 -0.001 0.000 0.290 67 V C -0.228 176.019 176.094 0.256 0.000 1.030 67 V CA -0.499 61.984 62.300 0.306 0.000 0.881 67 V CB 0.994 32.940 31.823 0.205 0.000 0.983 67 V HN 0.932 nan 8.190 nan 0.000 0.445 68 H N 3.830 122.995 119.070 0.158 0.000 2.771 68 H HA 0.705 5.260 4.556 -0.001 0.000 0.367 68 H C -0.773 174.714 175.328 0.264 0.000 1.172 68 H CA -1.040 55.126 56.048 0.197 0.000 1.186 68 H CB 2.620 32.495 29.762 0.188 0.000 1.790 68 H HN 0.489 nan 8.280 nan 0.000 0.556 69 R N 1.007 121.748 120.500 0.401 0.000 2.744 69 R HA 0.532 4.872 4.340 -0.001 0.000 0.279 69 R C -1.176 175.255 176.300 0.217 0.000 0.977 69 R CA -0.833 55.409 56.100 0.237 0.000 0.906 69 R CB 2.292 32.646 30.300 0.090 0.000 1.197 69 R HN 0.310 nan 8.270 nan 0.000 0.463 70 L N 2.459 123.679 121.223 -0.005 0.000 2.341 70 L HA 0.594 4.934 4.340 -0.001 0.000 0.267 70 L C -0.502 176.304 176.870 -0.106 0.000 1.009 70 L CA -0.922 53.826 54.840 -0.154 0.000 0.819 70 L CB 2.188 44.014 42.059 -0.388 0.000 1.323 70 L HN 0.454 nan 8.230 nan 0.000 0.425 71 I N 3.439 123.964 120.570 -0.074 0.000 2.306 71 I HA 0.348 4.518 4.170 -0.001 0.000 0.288 71 I C -0.316 175.756 176.117 -0.075 0.000 1.036 71 I CA -0.106 61.160 61.300 -0.057 0.000 1.221 71 I CB 0.772 38.791 38.000 0.032 0.000 1.385 71 I HN 0.336 nan 8.210 nan 0.000 0.472 72 L N 5.016 126.186 121.223 -0.089 0.000 2.299 72 L HA 0.900 5.240 4.340 -0.001 0.000 0.268 72 L C 0.495 177.318 176.870 -0.079 0.000 1.012 72 L CA -0.735 54.061 54.840 -0.072 0.000 0.816 72 L CB 1.858 43.885 42.059 -0.054 0.000 1.355 72 L HN 0.593 nan 8.230 nan 0.000 0.457 73 G N -0.923 107.843 108.800 -0.057 0.000 2.695 73 G HA2 0.624 4.584 3.960 -0.001 0.000 0.290 73 G HA3 0.624 4.584 3.960 -0.001 0.000 0.290 73 G C -1.319 173.580 174.900 -0.002 0.000 1.410 73 G CA -0.320 44.728 45.100 -0.085 0.000 0.844 73 G HN 0.532 nan 8.290 nan 0.000 0.478 74 T N -2.547 112.005 114.554 -0.004 0.000 2.885 74 T HA 0.625 4.975 4.350 -0.001 0.000 0.285 74 T C -0.824 173.892 174.700 0.026 0.000 1.019 74 T CA -0.670 61.481 62.100 0.084 0.000 1.010 74 T CB 1.888 70.835 68.868 0.130 0.000 1.022 74 T HN 0.694 nan 8.240 nan 0.000 0.466 75 H N 1.151 120.185 119.070 -0.061 0.000 2.736 75 H HA 0.432 4.988 4.556 -0.001 0.000 0.271 75 H C -1.056 174.116 175.328 -0.260 0.000 1.184 75 H CA -0.720 55.257 56.048 -0.119 0.000 1.378 75 H CB 0.404 30.149 29.762 -0.029 0.000 1.428 75 H HN 0.699 nan 8.280 nan 0.000 0.500 76 T N 3.061 117.450 114.554 -0.276 0.000 2.809 76 T HA 0.038 4.387 4.350 -0.001 0.000 0.296 76 T C 0.810 175.342 174.700 -0.279 0.000 1.015 76 T CA -0.772 60.931 62.100 -0.662 0.000 0.954 76 T CB 1.131 69.298 68.868 -1.168 0.000 0.950 76 T HN 0.637 nan 8.240 nan 0.000 0.450 77 S N 2.136 117.722 115.700 -0.189 0.000 2.859 77 S HA 0.155 4.625 4.470 -0.001 0.000 0.245 77 S C 0.232 174.776 174.600 -0.094 0.000 1.008 77 S CA -0.263 57.894 58.200 -0.072 0.000 1.089 77 S CB -0.127 63.050 63.200 -0.038 0.000 0.798 77 S HN 0.717 nan 8.310 nan 0.000 0.477 78 D N 0.607 120.911 120.400 -0.160 0.000 2.467 78 D HA 0.069 4.709 4.640 -0.001 0.000 0.111 78 D C 0.183 176.404 176.300 -0.131 0.000 1.441 78 D CA -0.360 53.574 54.000 -0.110 0.000 1.444 78 D CB -0.351 40.413 40.800 -0.061 0.000 2.206 78 D HN 0.307 nan 8.370 nan 0.000 0.202 79 E N 0.967 121.073 120.200 -0.155 0.000 2.901 79 E HA 0.053 4.403 4.350 -0.001 0.000 0.284 79 E C 0.235 176.724 176.600 -0.184 0.000 1.473 79 E CA 0.207 56.541 56.400 -0.109 0.000 1.292 79 E CB 0.263 29.970 29.700 0.012 0.000 1.013 79 E HN 0.051 nan 8.360 nan 0.000 0.654 80 Q N 0.845 120.566 119.800 -0.132 0.000 2.314 80 Q HA 0.091 4.431 4.340 -0.001 0.000 0.258 80 Q C -1.207 174.544 176.000 -0.415 0.000 0.954 80 Q CA 0.554 56.220 55.803 -0.228 0.000 0.890 80 Q CB 0.547 29.181 28.738 -0.173 0.000 1.210 80 Q HN 0.302 nan 8.270 nan 0.000 0.410 81 N N 1.976 120.410 118.700 -0.444 0.000 2.466 81 N HA 0.462 5.202 4.740 -0.001 0.000 0.294 81 N C -1.353 173.836 175.510 -0.536 0.000 1.129 81 N CA -0.679 52.136 53.050 -0.392 0.000 0.931 81 N CB 0.766 39.153 38.487 -0.168 0.000 1.193 81 N HN 0.598 nan 8.380 nan 0.000 0.500 82 H N -0.195 118.853 119.070 -0.036 0.000 2.946 82 H HA 0.380 4.936 4.556 -0.001 0.000 0.365 82 H C -1.063 174.182 175.328 -0.139 0.000 1.197 82 H CA -0.706 55.315 56.048 -0.045 0.000 1.131 82 H CB 1.288 31.040 29.762 -0.017 0.000 1.849 82 H HN 0.186 nan 8.280 nan 0.000 0.555 83 L N 2.685 123.872 121.223 -0.060 0.000 2.272 83 L HA 0.445 4.785 4.340 -0.001 0.000 0.289 83 L C -1.218 175.578 176.870 -0.124 0.000 1.032 83 L CA -0.589 54.127 54.840 -0.206 0.000 0.810 83 L CB 0.281 42.111 42.059 -0.381 0.000 1.205 83 L HN 0.411 nan 8.230 nan 0.000 0.422 84 L N 5.377 126.534 121.223 -0.111 0.000 2.330 84 L HA 0.567 4.907 4.340 -0.001 0.000 0.271 84 L C -0.644 176.143 176.870 -0.137 0.000 1.013 84 L CA -0.850 53.929 54.840 -0.101 0.000 0.816 84 L CB 2.258 44.283 42.059 -0.057 0.000 1.287 84 L HN 0.425 nan 8.230 nan 0.000 0.435 85 I N 2.028 122.507 120.570 -0.152 0.000 2.439 85 I HA 0.476 4.646 4.170 -0.001 0.000 0.283 85 I C -0.143 175.901 176.117 -0.121 0.000 1.023 85 I CA -0.327 60.865 61.300 -0.180 0.000 1.100 85 I CB 1.590 39.412 38.000 -0.296 0.000 1.238 85 I HN 0.645 nan 8.210 nan 0.000 0.445 86 A N 5.147 127.907 122.820 -0.100 0.000 2.304 86 A HA 0.734 5.053 4.320 -0.001 0.000 0.323 86 A C 0.138 177.700 177.584 -0.036 0.000 1.195 86 A CA -0.469 51.520 52.037 -0.080 0.000 0.826 86 A CB 0.934 19.870 19.000 -0.107 0.000 1.184 86 A HN 0.712 nan 8.150 nan 0.000 0.496 87 S N 1.246 116.938 115.700 -0.013 0.000 2.508 87 S HA 0.679 5.149 4.470 -0.001 0.000 0.284 87 S C -0.477 174.161 174.600 0.064 0.000 1.192 87 S CA -0.564 57.668 58.200 0.053 0.000 1.070 87 S CB 1.206 64.438 63.200 0.052 0.000 1.004 87 S HN 0.742 nan 8.310 nan 0.000 0.493 88 V N 3.331 123.341 119.914 0.159 0.000 2.588 88 V HA 0.394 4.514 4.120 -0.001 0.000 0.304 88 V C -0.323 175.887 176.094 0.192 0.000 1.042 88 V CA -0.754 61.638 62.300 0.153 0.000 0.877 88 V CB 1.674 33.639 31.823 0.235 0.000 0.996 88 V HN 0.954 nan 8.190 nan 0.000 0.425 89 Q N 4.245 124.111 119.800 0.110 0.000 2.279 89 Q HA 0.645 4.985 4.340 -0.001 0.000 0.256 89 Q C -1.171 174.892 176.000 0.106 0.000 0.937 89 Q CA -0.157 55.726 55.803 0.134 0.000 0.933 89 Q CB 1.630 30.281 28.738 -0.144 0.000 1.189 89 Q HN 0.567 nan 8.270 nan 0.000 0.417 90 L N 4.466 125.787 121.223 0.163 0.000 2.365 90 L HA 0.521 4.861 4.340 -0.001 0.000 0.273 90 L C -2.324 174.626 176.870 0.133 0.000 1.000 90 L CA -2.604 52.270 54.840 0.058 0.000 0.819 90 L CB 1.835 43.794 42.059 -0.166 0.000 1.284 90 L HN 0.365 nan 8.230 nan 0.000 0.418 91 P HA 0.048 nan 4.420 nan 0.000 0.266 91 P C -0.644 176.713 177.300 0.095 0.000 1.193 91 P CA 0.315 63.479 63.100 0.107 0.000 0.770 91 P CB 0.713 32.454 31.700 0.068 0.000 0.836 92 S N 1.050 116.806 115.700 0.093 0.000 2.713 92 S HA 0.137 4.606 4.470 -0.001 0.000 0.296 92 S C 1.184 175.811 174.600 0.045 0.000 1.114 92 S CA -0.554 57.683 58.200 0.063 0.000 0.997 92 S CB 0.188 63.416 63.200 0.047 0.000 1.249 92 S HN 0.364 nan 8.310 nan 0.000 0.534 93 E N 1.414 121.633 120.200 0.032 0.000 2.236 93 E HA -0.165 4.185 4.350 -0.001 0.000 0.205 93 E C 0.139 176.754 176.600 0.025 0.000 1.028 93 E CA 1.525 57.940 56.400 0.025 0.000 0.827 93 E CB -0.244 29.466 29.700 0.017 0.000 0.735 93 E HN 0.417 nan 8.360 nan 0.000 0.470 113 G N 2.269 110.491 108.800 -0.963 0.000 2.153 113 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.252 113 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.252 113 G C -0.112 174.612 174.900 -0.292 0.000 0.994 113 G CA 0.494 45.177 45.100 -0.695 0.000 0.698 113 G HN 0.877 nan 8.290 nan 0.000 0.521 114 S N -1.483 114.104 115.700 -0.188 0.000 2.713 114 S HA 0.633 5.102 4.470 -0.001 0.000 0.277 114 S C 0.816 175.368 174.600 -0.080 0.000 1.168 114 S CA -0.476 57.670 58.200 -0.089 0.000 0.994 114 S CB 1.824 65.003 63.200 -0.036 0.000 1.054 114 S HN 0.586 nan 8.310 nan 0.000 0.555 115 V N 1.478 121.364 119.914 -0.046 0.000 2.655 115 V HA 0.027 4.147 4.120 -0.001 0.000 0.300 115 V C 0.573 176.646 176.094 -0.035 0.000 1.044 115 V CA -0.427 61.851 62.300 -0.037 0.000 1.095 115 V CB -0.346 31.460 31.823 -0.028 0.000 0.952 115 V HN 0.974 nan 8.190 nan 0.000 0.485 116 C N 4.312 123.593 119.300 -0.032 0.000 2.705 116 C HA 0.450 4.910 4.460 -0.001 0.000 0.365 116 C C 1.377 176.347 174.990 -0.034 0.000 1.353 116 C CA -0.293 58.713 59.018 -0.020 0.000 2.339 116 C CB -0.196 27.540 27.740 -0.007 0.000 2.576 116 C HN 1.076 nan 8.230 nan 0.000 0.716 117 G N 0.312 109.103 108.800 -0.016 0.000 2.634 117 G HA2 0.235 4.195 3.960 -0.001 0.000 0.255 117 G HA3 0.235 4.195 3.960 -0.001 0.000 0.255 117 G C 0.476 175.345 174.900 -0.052 0.000 1.205 117 G CA -0.482 44.607 45.100 -0.019 0.000 0.884 117 G HN 0.857 nan 8.290 nan 0.000 0.549 118 K N -0.825 119.540 120.400 -0.059 0.000 2.504 118 K HA 0.128 4.447 4.320 -0.001 0.000 0.195 118 K C 0.212 176.778 176.600 -0.058 0.000 1.036 118 K CA 0.701 56.939 56.287 -0.081 0.000 0.984 118 K CB 0.006 32.465 32.500 -0.068 0.000 0.788 118 K HN 0.306 nan 8.250 nan 0.000 0.488 119 I N 1.120 121.641 120.570 -0.082 0.000 2.512 119 I HA 0.183 4.352 4.170 -0.001 0.000 0.287 119 I C -0.785 175.237 176.117 -0.158 0.000 1.069 119 I CA -0.531 60.666 61.300 -0.171 0.000 1.056 119 I CB 2.162 39.922 38.000 -0.400 0.000 1.229 119 I HN -0.024 nan 8.210 nan 0.000 0.429 120 E N 5.395 125.532 120.200 -0.105 0.000 2.433 120 E HA 0.556 4.906 4.350 -0.001 0.000 0.273 120 E C -1.421 175.145 176.600 -0.057 0.000 0.950 120 E CA -1.017 55.350 56.400 -0.055 0.000 0.796 120 E CB 3.172 32.863 29.700 -0.014 0.000 1.330 120 E HN 0.264 nan 8.360 nan 0.000 0.455 121 I N 2.170 122.720 120.570 -0.035 0.000 2.347 121 I HA 0.091 4.261 4.170 -0.001 0.000 0.283 121 I C 1.055 177.148 176.117 -0.039 0.000 1.058 121 I CA 0.282 61.556 61.300 -0.044 0.000 1.202 121 I CB 0.682 38.658 38.000 -0.040 0.000 1.386 121 I HN 0.505 nan 8.210 nan 0.000 0.475 122 E N 4.515 124.688 120.200 -0.044 0.000 2.047 122 E HA -0.002 4.348 4.350 -0.001 0.000 0.191 122 E C 0.358 176.931 176.600 -0.044 0.000 0.987 122 E CA 1.201 57.581 56.400 -0.034 0.000 0.799 122 E CB 0.323 30.003 29.700 -0.033 0.000 0.752 122 E HN 0.470 nan 8.360 nan 0.000 0.449 123 I N 0.046 120.565 120.570 -0.085 0.000 2.740 123 I HA 0.327 4.497 4.170 -0.001 0.000 0.303 123 I C -0.352 175.714 176.117 -0.086 0.000 1.044 123 I CA -0.783 60.466 61.300 -0.084 0.000 1.064 123 I CB 2.158 40.066 38.000 -0.154 0.000 1.249 123 I HN -0.207 nan 8.210 nan 0.000 0.433 124 K N 5.098 125.467 120.400 -0.052 0.000 2.498 124 K HA 0.704 5.023 4.320 -0.001 0.000 0.254 124 K C -1.807 174.796 176.600 0.005 0.000 0.933 124 K CA -0.501 55.759 56.287 -0.045 0.000 0.806 124 K CB 2.347 34.796 32.500 -0.085 0.000 1.301 124 K HN 0.507 nan 8.250 nan 0.000 0.432 125 I N 3.313 123.895 120.570 0.020 0.000 2.534 125 I HA 0.181 4.351 4.170 -0.001 0.000 0.286 125 I C -0.589 175.549 176.117 0.037 0.000 1.094 125 I CA -0.986 60.302 61.300 -0.021 0.000 1.055 125 I CB 1.920 39.788 38.000 -0.220 0.000 1.225 125 I HN 0.570 nan 8.210 nan 0.000 0.435 126 N N 5.463 124.211 118.700 0.079 0.000 2.359 126 N HA -0.033 4.707 4.740 -0.001 0.000 0.261 126 N C -0.565 174.950 175.510 0.009 0.000 1.267 126 N CA 0.758 53.811 53.050 0.006 0.000 0.864 126 N CB 0.466 38.968 38.487 0.024 0.000 1.063 126 N HN 0.516 nan 8.380 nan 0.000 0.474 127 H N 1.657 120.630 119.070 -0.161 0.000 2.609 127 H HA 0.084 4.639 4.556 -0.000 0.000 0.344 127 H C -0.550 174.715 175.328 -0.105 0.000 1.040 127 H CA -0.624 55.362 56.048 -0.104 0.000 1.216 127 H CB 1.156 30.819 29.762 -0.165 0.000 1.529 127 H HN 0.557 nan 8.280 nan 0.000 0.519 128 E N 4.096 124.068 120.200 -0.381 0.000 2.081 128 E HA 0.416 4.765 4.350 -0.001 0.000 0.270 128 E C 0.365 176.846 176.600 -0.200 0.000 1.180 128 E CA -0.182 56.070 56.400 -0.245 0.000 0.926 128 E CB 0.185 29.759 29.700 -0.210 0.000 1.035 128 E HN 0.853 nan 8.360 nan 0.000 0.418 129 G N 2.903 111.667 108.800 -0.061 0.000 2.707 129 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.686 129 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.686 129 G C -0.678 174.273 174.900 0.086 0.000 1.315 129 G CA -0.660 44.432 45.100 -0.014 0.000 0.832 129 G HN 0.615 nan 8.290 nan 0.000 0.573 130 E N -1.502 118.673 120.200 -0.041 0.000 2.442 130 E HA 0.344 4.694 4.350 -0.001 0.000 0.260 130 E C 0.420 176.919 176.600 -0.168 0.000 1.148 130 E CA 0.114 56.430 56.400 -0.141 0.000 0.976 130 E CB 0.677 30.173 29.700 -0.339 0.000 0.967 130 E HN 0.625 nan 8.360 nan 0.000 0.454 131 V N 3.183 122.921 119.914 -0.294 0.000 2.294 131 V HA 0.063 4.183 4.120 -0.001 0.000 0.272 131 V C 0.520 176.435 176.094 -0.298 0.000 1.027 131 V CA -0.637 61.422 62.300 -0.402 0.000 0.823 131 V CB 0.830 32.368 31.823 -0.475 0.000 1.030 131 V HN 0.568 nan 8.190 nan 0.000 0.457 132 N N 3.160 121.651 118.700 -0.348 0.000 2.109 132 N HA 0.041 4.781 4.740 -0.001 0.000 0.188 132 N C 0.818 176.189 175.510 -0.232 0.000 1.034 132 N CA 1.047 53.810 53.050 -0.478 0.000 0.846 132 N CB 0.129 37.984 38.487 -1.054 0.000 1.010 132 N HN 0.436 nan 8.380 nan 0.000 0.425 133 R N -0.661 119.727 120.500 -0.187 0.000 2.836 133 R HA 0.732 5.072 4.340 -0.001 0.000 0.269 133 R C -1.329 174.935 176.300 -0.059 0.000 1.010 133 R CA -0.868 55.194 56.100 -0.064 0.000 0.930 133 R CB 1.927 32.219 30.300 -0.012 0.000 1.218 133 R HN 0.081 nan 8.270 nan 0.000 0.473 134 A N 2.003 124.822 122.820 -0.003 0.000 2.513 134 A HA 0.624 4.943 4.320 -0.001 0.000 0.285 134 A C -1.132 176.523 177.584 0.117 0.000 1.047 134 A CA -0.792 51.267 52.037 0.036 0.000 0.864 134 A CB 1.210 20.189 19.000 -0.034 0.000 1.373 134 A HN 0.396 nan 8.150 nan 0.000 0.403 135 R N 1.346 121.975 120.500 0.215 0.000 2.686 135 R HA 0.501 4.840 4.340 -0.001 0.000 0.283 135 R C -1.087 175.475 176.300 0.436 0.000 0.978 135 R CA -0.512 55.756 56.100 0.279 0.000 0.897 135 R CB 1.406 31.868 30.300 0.271 0.000 1.192 135 R HN 0.835 nan 8.270 nan 0.000 0.457 136 Y N -0.379 120.067 120.300 0.243 0.000 2.307 136 Y HA 0.500 5.050 4.550 -0.001 0.000 0.324 136 Y C 0.464 176.164 175.900 -0.333 0.000 1.238 136 Y CA -1.101 57.027 58.100 0.046 0.000 1.280 136 Y CB 0.792 39.283 38.460 0.053 0.000 1.248 136 Y HN 0.540 nan 8.280 nan 0.000 0.508 137 M N 5.852 125.044 119.600 -0.679 0.000 2.194 137 M HA 0.206 4.686 4.480 -0.001 0.000 0.347 137 M C -1.869 174.226 176.300 -0.342 0.000 1.439 137 M CA -1.815 52.751 55.300 -1.224 0.000 1.131 137 M CB 1.130 32.842 32.600 -1.480 0.000 1.733 137 M HN 0.563 nan 8.290 nan 0.000 0.467 138 P HA -0.236 nan 4.420 nan 0.000 0.218 138 P C 0.464 177.764 177.300 0.000 0.000 1.154 138 P CA 1.738 64.833 63.100 -0.008 0.000 0.872 138 P CB 0.152 31.821 31.700 -0.053 0.000 0.790 139 Q N -1.995 117.749 119.800 -0.093 0.000 2.224 139 Q HA -0.014 4.326 4.340 -0.001 0.000 0.203 139 Q C 0.775 176.726 176.000 -0.082 0.000 0.970 139 Q CA 0.892 56.647 55.803 -0.080 0.000 0.865 139 Q CB -0.225 28.460 28.738 -0.088 0.000 0.922 139 Q HN 0.227 nan 8.270 nan 0.000 0.445 140 N N -0.904 117.729 118.700 -0.112 0.000 2.827 140 N HA 0.200 4.940 4.740 -0.001 0.000 0.240 140 N C -0.959 174.485 175.510 -0.111 0.000 1.352 140 N CA 0.096 53.079 53.050 -0.112 0.000 0.760 140 N CB 0.848 39.260 38.487 -0.125 0.000 1.426 140 N HN 0.101 nan 8.380 nan 0.000 0.561 141 A N 1.363 124.143 122.820 -0.068 0.000 2.276 141 A HA -0.033 4.287 4.320 -0.001 0.000 0.205 141 A C 1.732 179.258 177.584 -0.097 0.000 1.234 141 A CA 0.374 52.378 52.037 -0.056 0.000 0.797 141 A CB -0.749 18.042 19.000 -0.348 0.000 0.769 141 A HN 0.736 nan 8.150 nan 0.000 0.491 142 C N -1.411 117.758 119.300 -0.219 0.000 2.495 142 C HA 0.127 4.587 4.460 -0.001 0.000 0.275 142 C C 1.108 175.977 174.990 -0.202 0.000 1.392 142 C CA -0.052 58.687 59.018 -0.464 0.000 1.766 142 C CB -0.826 26.684 27.740 -0.383 0.000 1.933 142 C HN 0.390 nan 8.230 nan 0.000 0.519 143 V N 3.705 123.567 119.914 -0.086 0.000 2.432 143 V HA 0.341 4.460 4.120 -0.001 0.000 0.271 143 V C -0.134 176.031 176.094 0.118 0.000 1.046 143 V CA 0.381 62.679 62.300 -0.003 0.000 0.945 143 V CB 0.639 32.366 31.823 -0.160 0.000 0.992 143 V HN 0.207 nan 8.190 nan 0.000 0.471 144 I N 4.224 124.969 120.570 0.291 0.000 2.436 144 I HA 0.645 4.815 4.170 -0.001 0.000 0.289 144 I C 0.352 176.762 176.117 0.488 0.000 1.010 144 I CA -0.493 61.033 61.300 0.377 0.000 1.098 144 I CB 1.587 39.766 38.000 0.299 0.000 1.266 144 I HN 0.658 nan 8.210 nan 0.000 0.434 145 A N 4.839 128.013 122.820 0.591 0.000 2.295 145 A HA 0.858 5.177 4.320 -0.001 0.000 0.318 145 A C -0.011 177.725 177.584 0.253 0.000 1.134 145 A CA -0.271 52.023 52.037 0.428 0.000 0.827 145 A CB 0.983 20.138 19.000 0.259 0.000 1.136 145 A HN 0.694 nan 8.150 nan 0.000 0.493 146 T N 1.470 116.139 114.554 0.193 0.000 2.906 146 T HA 0.480 4.830 4.350 -0.001 0.000 0.295 146 T C -0.921 173.818 174.700 0.064 0.000 1.061 146 T CA -0.657 61.526 62.100 0.139 0.000 1.000 146 T CB 1.294 70.329 68.868 0.278 0.000 1.103 146 T HN 0.463 nan 8.240 nan 0.000 0.486 147 K N 2.686 123.081 120.400 -0.009 0.000 2.449 147 K HA 0.439 4.759 4.320 -0.001 0.000 0.257 147 K C -0.380 176.162 176.600 -0.098 0.000 0.989 147 K CA -0.398 55.841 56.287 -0.081 0.000 0.916 147 K CB 1.546 33.945 32.500 -0.168 0.000 1.136 147 K HN 0.598 nan 8.250 nan 0.000 0.439 148 T N 3.670 118.205 114.554 -0.031 0.000 2.913 148 T HA 0.195 4.545 4.350 -0.001 0.000 0.287 148 T C -1.470 173.168 174.700 -0.103 0.000 1.008 148 T CA -1.336 60.760 62.100 -0.007 0.000 1.067 148 T CB 1.146 70.005 68.868 -0.014 0.000 0.996 148 T HN 0.298 nan 8.240 nan 0.000 0.513 149 P HA 0.003 nan 4.420 nan 0.000 0.242 149 P C 0.646 177.902 177.300 -0.074 0.000 1.197 149 P CA 0.283 63.317 63.100 -0.111 0.000 0.765 149 P CB 0.093 31.734 31.700 -0.098 0.000 0.936 150 S N 0.495 116.155 115.700 -0.067 0.000 2.337 150 S HA 0.258 4.727 4.470 -0.001 0.000 0.258 150 S C 1.380 175.949 174.600 -0.052 0.000 1.178 150 S CA 0.382 58.552 58.200 -0.050 0.000 1.023 150 S CB -0.102 63.069 63.200 -0.048 0.000 1.136 150 S HN 0.102 nan 8.310 nan 0.000 0.458 151 S N -0.782 114.901 115.700 -0.029 0.000 2.578 151 S HA 0.325 4.794 4.470 -0.001 0.000 0.228 151 S C -0.324 174.304 174.600 0.047 0.000 1.022 151 S CA -0.536 57.654 58.200 -0.017 0.000 0.967 151 S CB -0.319 62.892 63.200 0.018 0.000 0.914 151 S HN 0.588 nan 8.310 nan 0.000 0.515 152 D N 1.803 122.212 120.400 0.016 0.000 2.313 152 D HA 0.430 5.069 4.640 -0.001 0.000 0.247 152 D C -0.767 175.517 176.300 -0.027 0.000 1.094 152 D CA -0.025 53.979 54.000 0.006 0.000 0.925 152 D CB 2.077 42.851 40.800 -0.043 0.000 1.188 152 D HN 0.008 nan 8.370 nan 0.000 0.430 153 V N 3.013 122.867 119.914 -0.101 0.000 2.378 153 V HA 0.276 4.395 4.120 -0.001 0.000 0.288 153 V C 0.296 176.263 176.094 -0.212 0.000 1.016 153 V CA -0.663 61.548 62.300 -0.148 0.000 0.840 153 V CB 1.317 33.001 31.823 -0.232 0.000 0.994 153 V HN 0.285 nan 8.190 nan 0.000 0.431 154 L N 5.170 126.354 121.223 -0.065 0.000 2.379 154 L HA 0.739 5.079 4.340 -0.001 0.000 0.269 154 L C -0.584 176.308 176.870 0.036 0.000 1.084 154 L CA -0.797 54.009 54.840 -0.056 0.000 0.802 154 L CB 1.765 43.884 42.059 0.101 0.000 1.175 154 L HN 0.313 nan 8.230 nan 0.000 0.448 155 V N 1.677 121.515 119.914 -0.128 0.000 2.623 155 V HA 0.515 4.635 4.120 -0.001 0.000 0.304 155 V C -0.862 175.189 176.094 -0.072 0.000 1.054 155 V CA -0.482 61.863 62.300 0.075 0.000 0.882 155 V CB 1.757 33.600 31.823 0.034 0.000 1.002 155 V HN 0.405 nan 8.190 nan 0.000 0.424 156 F N 1.564 121.598 119.950 0.140 0.000 2.593 156 F HA 0.646 5.173 4.527 -0.000 0.000 0.320 156 F C -0.148 175.751 175.800 0.166 0.000 1.060 156 F CA -1.119 56.983 58.000 0.171 0.000 0.940 156 F CB 1.721 40.803 39.000 0.137 0.000 1.268 156 F HN 0.416 nan 8.300 nan 0.000 0.475 157 D N 0.925 121.554 120.400 0.382 0.000 2.462 157 D HA 0.125 4.765 4.640 -0.001 0.000 0.245 157 D C -0.348 176.115 176.300 0.271 0.000 1.122 157 D CA -0.486 53.626 54.000 0.187 0.000 0.864 157 D CB 0.804 41.644 40.800 0.067 0.000 1.098 157 D HN 0.533 nan 8.370 nan 0.000 0.541 158 Y N 1.786 122.194 120.300 0.181 0.000 2.544 158 Y HA 0.259 4.809 4.550 -0.001 0.000 0.356 158 Y C 0.564 176.533 175.900 0.116 0.000 1.173 158 Y CA -0.146 58.050 58.100 0.160 0.000 1.318 158 Y CB -0.076 38.434 38.460 0.082 0.000 1.207 158 Y HN 0.082 nan 8.280 nan 0.000 0.490 159 T N -1.616 112.973 114.554 0.059 0.000 2.975 159 T HA 0.110 4.459 4.350 -0.001 0.000 0.261 159 T C 1.607 176.326 174.700 0.031 0.000 0.984 159 T CA -0.096 62.005 62.100 0.002 0.000 0.911 159 T CB 0.211 69.016 68.868 -0.104 0.000 1.127 159 T HN 0.149 nan 8.240 nan 0.000 0.514 160 K N 0.763 121.195 120.400 0.054 0.000 2.202 160 K HA 0.164 4.484 4.320 -0.001 0.000 0.201 160 K C 1.609 178.140 176.600 -0.115 0.000 1.051 160 K CA 0.813 57.068 56.287 -0.054 0.000 0.977 160 K CB 0.013 32.444 32.500 -0.115 0.000 0.792 160 K HN 0.443 nan 8.250 nan 0.000 0.469 161 H N 0.332 119.471 119.070 0.115 0.000 2.544 161 H HA 0.136 4.692 4.556 -0.001 0.000 0.269 161 H C -1.126 174.262 175.328 0.101 0.000 0.970 161 H CA -0.384 55.736 56.048 0.120 0.000 1.219 161 H CB -0.761 29.102 29.762 0.169 0.000 1.421 161 H HN 0.129 nan 8.280 nan 0.000 0.555 172 Q N 0.542 120.437 119.800 0.159 0.000 2.541 172 Q HA -0.109 4.231 4.340 -0.001 0.000 0.257 172 Q C -2.210 173.797 176.000 0.011 0.000 1.359 172 Q CA 0.887 56.721 55.803 0.050 0.000 0.725 172 Q CB -0.913 27.836 28.738 0.019 0.000 0.833 172 Q HN 0.499 nan 8.270 nan 0.000 0.310 173 P HA -0.088 nan 4.420 nan 0.000 0.267 173 P C -0.257 176.814 177.300 -0.383 0.000 1.195 173 P CA 0.133 62.799 63.100 -0.723 0.000 0.773 173 P CB 0.655 31.869 31.700 -0.810 0.000 0.837 174 D N 0.274 120.455 120.400 -0.365 0.000 2.323 174 D HA 0.138 4.778 4.640 -0.001 0.000 0.209 174 D C 0.377 176.559 176.300 -0.196 0.000 0.973 174 D CA 1.084 54.971 54.000 -0.189 0.000 0.874 174 D CB 0.019 40.766 40.800 -0.088 0.000 0.930 174 D HN 0.272 nan 8.370 nan 0.000 0.521 175 L N -0.074 120.994 121.223 -0.258 0.000 2.513 175 L HA 0.446 4.786 4.340 -0.001 0.000 0.261 175 L C -0.602 176.110 176.870 -0.264 0.000 0.945 175 L CA -0.760 53.950 54.840 -0.217 0.000 0.848 175 L CB 2.830 44.792 42.059 -0.161 0.000 1.334 175 L HN -0.367 nan 8.230 nan 0.000 0.407 176 R N 3.229 123.591 120.500 -0.231 0.000 2.393 176 R HA 0.634 4.973 4.340 -0.001 0.000 0.315 176 R C -1.217 174.932 176.300 -0.252 0.000 0.952 176 R CA -0.679 55.287 56.100 -0.224 0.000 0.842 176 R CB 1.767 31.971 30.300 -0.159 0.000 1.163 176 R HN 0.469 nan 8.270 nan 0.000 0.450 177 L N 4.769 125.744 121.223 -0.414 0.000 2.255 177 L HA 0.373 4.712 4.340 -0.001 0.000 0.289 177 L C 1.374 178.101 176.870 -0.240 0.000 1.046 177 L CA -0.812 53.598 54.840 -0.718 0.000 0.816 177 L CB 0.900 41.795 42.059 -1.939 0.000 1.197 177 L HN 0.478 nan 8.230 nan 0.000 0.427 178 R N 2.755 123.370 120.500 0.192 0.000 2.277 178 R HA -0.045 4.294 4.340 -0.001 0.000 0.199 178 R C 1.675 178.285 176.300 0.516 0.000 1.020 178 R CA 1.273 57.552 56.100 0.298 0.000 0.911 178 R CB -0.944 29.489 30.300 0.222 0.000 0.725 178 R HN 0.945 nan 8.270 nan 0.000 0.483 179 G N 1.348 110.371 108.800 0.371 0.000 5.260 179 G HA2 -0.347 3.613 3.960 -0.001 0.000 0.276 179 G HA3 -0.347 3.613 3.960 -0.001 0.000 0.276 179 G C 0.310 175.185 174.900 -0.041 0.000 1.357 179 G CA 1.239 46.308 45.100 -0.052 0.000 1.008 179 G HN 0.790 nan 8.290 nan 0.000 0.777 180 H N -1.548 117.594 119.070 0.120 0.000 2.931 180 H HA 0.760 5.315 4.556 -0.001 0.000 0.331 180 H C 0.826 176.186 175.328 0.054 0.000 1.273 180 H CA -0.541 55.542 56.048 0.059 0.000 1.171 180 H CB 1.088 30.877 29.762 0.045 0.000 1.898 180 H HN 0.151 nan 8.280 nan 0.000 0.562 181 Q N -0.045 119.854 119.800 0.165 0.000 2.354 181 Q HA 0.169 4.509 4.340 -0.001 0.000 0.203 181 Q C -0.061 175.948 176.000 0.014 0.000 0.933 181 Q CA 0.828 56.671 55.803 0.066 0.000 0.901 181 Q CB 0.474 29.238 28.738 0.042 0.000 1.007 181 Q HN 0.305 nan 8.270 nan 0.000 0.495 182 K N 0.188 120.571 120.400 -0.028 0.000 2.280 182 K HA 0.289 4.609 4.320 -0.001 0.000 0.234 182 K C -0.301 176.223 176.600 -0.128 0.000 1.028 182 K CA -0.636 55.618 56.287 -0.056 0.000 0.882 182 K CB 1.046 33.535 32.500 -0.018 0.000 1.194 182 K HN 0.029 nan 8.250 nan 0.000 0.458 183 E N -0.216 119.939 120.200 -0.074 0.000 2.392 183 E HA 0.411 4.761 4.350 -0.001 0.000 0.256 183 E C -0.322 176.239 176.600 -0.066 0.000 1.145 183 E CA -0.275 56.076 56.400 -0.082 0.000 0.929 183 E CB 0.782 30.461 29.700 -0.035 0.000 0.998 183 E HN 0.656 nan 8.360 nan 0.000 0.442 184 G N 0.477 109.230 108.800 -0.077 0.000 2.550 184 G HA2 0.321 4.281 3.960 -0.001 0.000 0.293 184 G HA3 0.321 4.281 3.960 -0.001 0.000 0.293 184 G C -1.392 173.502 174.900 -0.009 0.000 1.402 184 G CA -0.396 44.731 45.100 0.045 0.000 0.784 184 G HN 0.552 nan 8.290 nan 0.000 0.482 185 Y N -0.209 120.074 120.300 -0.030 0.000 2.640 185 Y HA 0.347 4.896 4.550 -0.000 0.000 0.274 185 Y C 2.074 177.968 175.900 -0.009 0.000 1.164 185 Y CA -0.058 58.029 58.100 -0.021 0.000 1.189 185 Y CB 0.156 38.609 38.460 -0.013 0.000 1.333 185 Y HN 0.771 nan 8.280 nan 0.000 0.494 186 G N 2.229 111.126 108.800 0.162 0.000 2.225 186 G HA2 0.289 4.248 3.960 -0.001 0.000 0.245 186 G HA3 0.289 4.248 3.960 -0.001 0.000 0.245 186 G C -1.006 173.918 174.900 0.040 0.000 1.249 186 G CA 0.361 45.510 45.100 0.081 0.000 0.919 186 G HN 0.105 nan 8.290 nan 0.000 0.486 187 L N 1.926 123.162 121.223 0.021 0.000 2.562 187 L HA 0.662 5.002 4.340 -0.001 0.000 0.266 187 L C -0.502 176.356 176.870 -0.019 0.000 0.949 187 L CA -0.443 54.381 54.840 -0.026 0.000 0.879 187 L CB 2.421 44.463 42.059 -0.028 0.000 1.278 187 L HN 0.508 nan 8.230 nan 0.000 0.404 188 S N 4.012 119.684 115.700 -0.047 0.000 2.736 188 S HA 0.568 5.038 4.470 -0.001 0.000 0.285 188 S C -1.652 173.122 174.600 0.290 0.000 1.163 188 S CA -0.400 57.873 58.200 0.122 0.000 1.025 188 S CB 0.481 63.759 63.200 0.129 0.000 1.030 188 S HN 0.507 nan 8.310 nan 0.000 0.486 189 W N 3.625 125.091 121.300 0.277 0.000 2.272 189 W HA 0.393 5.053 4.660 -0.001 0.000 0.318 189 W C 0.888 177.399 176.519 -0.013 0.000 1.255 189 W CA -0.361 57.077 57.345 0.155 0.000 1.200 189 W CB 0.603 30.075 29.460 0.020 0.000 1.170 189 W HN 0.656 nan 8.180 nan 0.000 0.549 190 N N 3.781 122.379 118.700 -0.169 0.000 2.434 190 N HA 0.299 5.039 4.740 -0.001 0.000 0.272 190 N C -2.278 173.043 175.510 -0.314 0.000 1.040 190 N CA -1.418 51.122 53.050 -0.849 0.000 0.956 190 N CB 1.324 38.708 38.487 -1.838 0.000 1.108 190 N HN -0.015 nan 8.380 nan 0.000 0.481 191 P HA 0.237 nan 4.420 nan 0.000 0.307 191 P C -0.181 177.005 177.300 -0.189 0.000 1.306 191 P CA -0.160 62.862 63.100 -0.131 0.000 0.742 191 P CB 0.533 32.180 31.700 -0.088 0.000 1.349 192 N N -2.623 115.991 118.700 -0.143 0.000 2.880 192 N HA -0.216 4.524 4.740 -0.001 0.000 0.226 192 N C -0.429 174.969 175.510 -0.186 0.000 0.813 192 N CA 1.485 54.442 53.050 -0.154 0.000 1.196 192 N CB -1.388 37.001 38.487 -0.163 0.000 0.976 192 N HN 0.341 nan 8.380 nan 0.000 0.621 193 L N 1.341 122.424 121.223 -0.232 0.000 2.514 193 L HA 0.238 4.578 4.340 -0.001 0.000 0.257 193 L C 0.108 176.979 176.870 0.001 0.000 1.101 193 L CA -0.479 54.226 54.840 -0.225 0.000 0.911 193 L CB 1.509 43.203 42.059 -0.609 0.000 1.162 193 L HN 0.068 nan 8.230 nan 0.000 0.477 194 N N 1.825 120.552 118.700 0.045 0.000 2.294 194 N HA -0.052 4.688 4.740 -0.001 0.000 0.263 194 N C 1.150 176.793 175.510 0.222 0.000 1.281 194 N CA 2.066 55.168 53.050 0.087 0.000 0.846 194 N CB 1.126 39.636 38.487 0.038 0.000 1.061 194 N HN 0.864 nan 8.380 nan 0.000 0.478 195 G N 3.306 112.254 108.800 0.245 0.000 2.299 195 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.237 195 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.237 195 G C -0.222 174.908 174.900 0.382 0.000 1.027 195 G CA 0.108 45.408 45.100 0.333 0.000 0.619 195 G HN 0.636 nan 8.290 nan 0.000 0.513 196 Y N 0.761 121.172 120.300 0.185 0.000 2.650 196 Y HA 0.515 5.065 4.550 -0.000 0.000 0.342 196 Y C 0.653 176.691 175.900 0.231 0.000 1.110 196 Y CA -0.018 58.171 58.100 0.148 0.000 1.438 196 Y CB 0.629 39.029 38.460 -0.100 0.000 1.181 196 Y HN 0.409 nan 8.280 nan 0.000 0.526 197 L N 5.100 126.510 121.223 0.312 0.000 2.346 197 L HA 0.680 5.020 4.340 -0.001 0.000 0.274 197 L C -1.385 175.649 176.870 0.274 0.000 1.007 197 L CA -0.708 54.194 54.840 0.103 0.000 0.818 197 L CB 1.260 43.045 42.059 -0.457 0.000 1.284 197 L HN 0.509 nan 8.230 nan 0.000 0.424 198 L N 3.521 124.813 121.223 0.116 0.000 2.342 198 L HA 0.809 5.149 4.340 -0.001 0.000 0.271 198 L C -0.490 176.322 176.870 -0.095 0.000 1.008 198 L CA -0.497 54.233 54.840 -0.184 0.000 0.818 198 L CB 2.183 43.806 42.059 -0.728 0.000 1.296 198 L HN 0.825 nan 8.230 nan 0.000 0.427 199 S N 1.137 116.799 115.700 -0.063 0.000 2.541 199 S HA 0.883 5.352 4.470 -0.001 0.000 0.271 199 S C -0.948 173.703 174.600 0.086 0.000 1.133 199 S CA -0.673 57.573 58.200 0.077 0.000 0.876 199 S CB 2.077 65.459 63.200 0.303 0.000 1.105 199 S HN 0.753 nan 8.310 nan 0.000 0.470 200 A N 1.251 124.121 122.820 0.084 0.000 2.311 200 A HA 0.944 5.263 4.320 -0.001 0.000 0.334 200 A C 0.008 177.637 177.584 0.074 0.000 1.139 200 A CA -0.733 51.345 52.037 0.069 0.000 0.830 200 A CB 1.563 20.577 19.000 0.024 0.000 1.234 200 A HN 1.396 nan 8.150 nan 0.000 0.483 201 S N -0.941 114.792 115.700 0.055 0.000 2.579 201 S HA 0.433 4.903 4.470 -0.001 0.000 0.272 201 S C -0.689 173.936 174.600 0.042 0.000 1.141 201 S CA -0.511 57.670 58.200 -0.032 0.000 0.843 201 S CB 1.394 64.458 63.200 -0.227 0.000 1.122 201 S HN 0.568 nan 8.310 nan 0.000 0.468 202 D N 1.469 121.892 120.400 0.039 0.000 2.378 202 D HA 0.050 4.690 4.640 -0.001 0.000 0.227 202 D C 0.419 176.829 176.300 0.183 0.000 1.012 202 D CA 0.680 54.739 54.000 0.100 0.000 0.905 202 D CB -0.125 40.721 40.800 0.077 0.000 0.895 202 D HN 0.666 nan 8.370 nan 0.000 0.532 203 D N -1.521 118.969 120.400 0.150 0.000 2.561 203 D HA 0.004 4.644 4.640 -0.001 0.000 0.232 203 D C -0.082 176.366 176.300 0.248 0.000 1.198 203 D CA -0.588 53.493 54.000 0.135 0.000 0.826 203 D CB -0.388 40.458 40.800 0.076 0.000 0.992 203 D HN -0.065 nan 8.370 nan 0.000 0.490 204 H N -1.435 117.674 119.070 0.065 0.000 3.010 204 H HA -0.189 4.366 4.556 -0.000 0.000 0.272 204 H C 0.170 175.573 175.328 0.125 0.000 1.151 204 H CA 1.021 57.125 56.048 0.093 0.000 1.159 204 H CB -2.555 27.270 29.762 0.105 0.000 1.295 204 H HN 0.600 nan 8.280 nan 0.000 0.344 205 T N -2.650 112.041 114.554 0.229 0.000 2.864 205 T HA 0.790 5.139 4.350 -0.001 0.000 0.289 205 T C 0.087 174.871 174.700 0.140 0.000 1.082 205 T CA -0.993 61.213 62.100 0.177 0.000 1.009 205 T CB 2.735 71.681 68.868 0.129 0.000 1.234 205 T HN 0.158 nan 8.240 nan 0.000 0.526 206 I N 0.336 120.932 120.570 0.043 0.000 2.498 206 I HA 0.514 4.684 4.170 -0.001 0.000 0.290 206 I C -0.521 175.493 176.117 -0.171 0.000 1.032 206 I CA -0.833 60.429 61.300 -0.063 0.000 1.073 206 I CB 1.967 39.850 38.000 -0.196 0.000 1.251 206 I HN 0.700 nan 8.210 nan 0.000 0.426 207 C N 5.447 124.532 119.300 -0.357 0.000 2.454 207 C HA 0.771 5.231 4.460 -0.001 0.000 0.336 207 C C -0.449 174.124 174.990 -0.695 0.000 1.189 207 C CA -0.537 58.060 59.018 -0.701 0.000 1.877 207 C CB 1.636 28.613 27.740 -1.272 0.000 2.348 207 C HN 0.596 nan 8.230 nan 0.000 0.508 208 L N 2.796 123.543 121.223 -0.794 0.000 2.438 208 L HA 0.833 5.173 4.340 -0.001 0.000 0.270 208 L C -1.718 174.815 176.870 -0.562 0.000 0.972 208 L CA -0.098 54.463 54.840 -0.465 0.000 0.831 208 L CB 0.747 42.816 42.059 0.017 0.000 1.273 208 L HN 0.863 nan 8.230 nan 0.000 0.405 209 W N 2.197 123.461 121.300 -0.060 0.000 2.962 209 W HA 0.603 5.263 4.660 -0.001 0.000 0.341 209 W C -0.814 175.570 176.519 -0.225 0.000 1.155 209 W CA -0.955 56.319 57.345 -0.119 0.000 1.165 209 W CB 0.634 30.030 29.460 -0.106 0.000 1.435 209 W HN 0.500 nan 8.180 nan 0.000 0.546 210 D N 1.472 121.851 120.400 -0.035 0.000 2.392 210 D HA 0.156 4.796 4.640 -0.001 0.000 0.228 210 D C 0.545 176.823 176.300 -0.036 0.000 1.074 210 D CA -0.412 53.420 54.000 -0.281 0.000 0.838 210 D CB 1.458 42.041 40.800 -0.362 0.000 1.067 210 D HN 0.346 nan 8.370 nan 0.000 0.511 211 I N 4.042 124.640 120.570 0.046 0.000 2.335 211 I HA -0.215 3.955 4.170 -0.001 0.000 0.251 211 I C 1.752 177.897 176.117 0.046 0.000 1.129 211 I CA 0.938 62.293 61.300 0.092 0.000 1.402 211 I CB -0.173 37.982 38.000 0.258 0.000 1.069 211 I HN 0.438 nan 8.210 nan 0.000 0.424 212 N N 1.449 120.166 118.700 0.029 0.000 2.512 212 N HA 0.025 4.765 4.740 -0.001 0.000 0.183 212 N C 0.852 176.366 175.510 0.007 0.000 1.073 212 N CA 0.742 53.803 53.050 0.019 0.000 0.911 212 N CB -0.367 38.137 38.487 0.028 0.000 0.964 212 N HN 0.329 nan 8.380 nan 0.000 0.447 213 A N 1.810 124.629 122.820 -0.001 0.000 2.422 213 A HA -0.153 4.167 4.320 -0.001 0.000 0.299 213 A C 0.900 178.488 177.584 0.008 0.000 0.872 213 A CA 0.779 52.818 52.037 0.003 0.000 1.207 213 A CB -0.706 18.305 19.000 0.019 0.000 0.708 213 A HN 0.283 nan 8.150 nan 0.000 0.356 214 T N 4.234 118.794 114.554 0.010 0.000 2.923 214 T HA 0.333 4.683 4.350 -0.001 0.000 0.320 214 T C -1.493 173.213 174.700 0.009 0.000 1.074 214 T CA 0.654 62.760 62.100 0.011 0.000 1.131 214 T CB -0.656 68.220 68.868 0.013 0.000 1.058 214 T HN 0.873 nan 8.240 nan 0.000 0.535 215 P HA -0.181 nan 4.420 nan 0.000 0.299 215 P C -0.208 177.095 177.300 0.005 0.000 1.970 215 P CA 0.647 63.751 63.100 0.006 0.000 1.766 215 P CB -0.007 31.699 31.700 0.010 0.000 0.236 216 K N -0.947 119.456 120.400 0.006 0.000 2.612 216 K HA 0.062 4.382 4.320 -0.001 0.000 0.199 216 K C -0.356 176.254 176.600 0.017 0.000 1.520 216 K CA 0.255 56.542 56.287 0.001 0.000 1.039 216 K CB 0.331 32.818 32.500 -0.023 0.000 1.286 216 K HN 0.685 nan 8.250 nan 0.000 0.622 217 E N 1.947 122.166 120.200 0.032 0.000 2.106 217 E HA -0.311 4.038 4.350 -0.001 0.000 0.175 217 E C -0.643 176.036 176.600 0.131 0.000 1.448 217 E CA 1.214 57.650 56.400 0.060 0.000 0.672 217 E CB -1.865 27.863 29.700 0.046 0.000 1.057 217 E HN 0.486 nan 8.360 nan 0.000 0.321 218 H N -0.067 118.990 119.070 -0.022 0.000 3.099 218 H HA -0.160 4.396 4.556 -0.000 0.000 0.322 218 H C 0.241 175.545 175.328 -0.040 0.000 1.339 218 H CA 0.832 56.863 56.048 -0.028 0.000 1.225 218 H CB -1.428 28.320 29.762 -0.024 0.000 1.417 218 H HN 0.641 nan 8.280 nan 0.000 0.444 219 R N -2.045 118.368 120.500 -0.145 0.000 4.016 219 R HA -0.185 4.154 4.340 -0.001 0.000 0.385 219 R C -0.471 175.749 176.300 -0.133 0.000 1.158 219 R CA 1.266 57.260 56.100 -0.176 0.000 1.117 219 R CB -1.725 28.406 30.300 -0.281 0.000 1.635 219 R HN 0.154 nan 8.270 nan 0.000 0.560 220 V N 2.020 121.896 119.914 -0.063 0.000 2.398 220 V HA 0.445 4.565 4.120 -0.001 0.000 0.286 220 V C 0.414 176.506 176.094 -0.004 0.000 1.026 220 V CA -0.392 61.888 62.300 -0.033 0.000 0.868 220 V CB 1.778 33.614 31.823 0.022 0.000 0.982 220 V HN 0.097 nan 8.190 nan 0.000 0.443 221 I N 3.918 124.482 120.570 -0.009 0.000 2.406 221 I HA 0.346 4.515 4.170 -0.001 0.000 0.290 221 I C 0.776 176.993 176.117 0.167 0.000 0.999 221 I CA -0.500 60.833 61.300 0.055 0.000 1.124 221 I CB 1.851 39.872 38.000 0.035 0.000 1.289 221 I HN 0.593 nan 8.210 nan 0.000 0.441 222 D N 5.105 125.606 120.400 0.168 0.000 2.098 222 D HA 0.045 4.684 4.640 -0.001 0.000 0.207 222 D C 0.458 176.925 176.300 0.278 0.000 0.979 222 D CA 1.264 55.380 54.000 0.192 0.000 0.878 222 D CB 0.248 41.096 40.800 0.080 0.000 1.028 222 D HN 0.606 nan 8.370 nan 0.000 0.452 223 A N -0.476 122.393 122.820 0.082 0.000 2.246 223 A HA 0.149 4.468 4.320 -0.001 0.000 0.302 223 A C 0.397 177.866 177.584 -0.192 0.000 0.999 223 A CA -0.356 51.547 52.037 -0.223 0.000 0.998 223 A CB 0.392 19.114 19.000 -0.462 0.000 1.183 223 A HN 0.072 nan 8.150 nan 0.000 0.351 224 K N 1.132 121.427 120.400 -0.174 0.000 2.148 224 K HA -0.023 4.297 4.320 -0.001 0.000 0.204 224 K C 0.233 176.741 176.600 -0.153 0.000 1.050 224 K CA 1.560 57.782 56.287 -0.107 0.000 0.942 224 K CB -0.041 32.430 32.500 -0.048 0.000 0.724 224 K HN 0.723 nan 8.250 nan 0.000 0.446 225 N N -0.278 118.269 118.700 -0.254 0.000 2.636 225 N HA 0.185 4.925 4.740 -0.001 0.000 0.261 225 N C -1.722 173.527 175.510 -0.434 0.000 1.195 225 N CA -0.562 52.276 53.050 -0.352 0.000 0.902 225 N CB 1.686 39.941 38.487 -0.386 0.000 1.627 225 N HN -0.127 nan 8.380 nan 0.000 0.491 226 I N 2.007 122.281 120.570 -0.493 0.000 2.439 226 I HA 0.392 4.562 4.170 -0.001 0.000 0.283 226 I C -0.842 175.038 176.117 -0.395 0.000 1.023 226 I CA -0.387 60.697 61.300 -0.360 0.000 1.100 226 I CB 0.332 38.172 38.000 -0.268 0.000 1.238 226 I HN 0.339 nan 8.210 nan 0.000 0.445 227 F N 4.302 124.075 119.950 -0.296 0.000 2.404 227 F HA 0.347 4.874 4.527 -0.000 0.000 0.358 227 F C 1.568 177.252 175.800 -0.194 0.000 1.120 227 F CA -0.303 57.479 58.000 -0.364 0.000 1.144 227 F CB 1.364 39.838 39.000 -0.877 0.000 1.133 227 F HN 0.535 nan 8.300 nan 0.000 0.495 228 T N 1.852 116.477 114.554 0.117 0.000 3.139 228 T HA 0.204 4.554 4.350 -0.001 0.000 0.226 228 T C 2.030 176.950 174.700 0.365 0.000 1.010 228 T CA 1.053 63.274 62.100 0.202 0.000 1.487 228 T CB -0.900 68.055 68.868 0.146 0.000 1.204 228 T HN 0.900 nan 8.240 nan 0.000 0.437 229 G N 1.705 110.726 108.800 0.368 0.000 2.302 229 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.292 229 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.292 229 G C 0.296 175.295 174.900 0.164 0.000 1.005 229 G CA 1.212 46.508 45.100 0.326 0.000 0.708 229 G HN 0.845 nan 8.290 nan 0.000 0.527 230 H N -0.733 118.482 119.070 0.241 0.000 2.589 230 H HA 0.336 4.892 4.556 -0.001 0.000 0.335 230 H C 1.278 176.666 175.328 0.099 0.000 1.019 230 H CA 0.170 56.311 56.048 0.155 0.000 1.213 230 H CB 1.578 31.429 29.762 0.149 0.000 1.472 230 H HN 0.072 nan 8.280 nan 0.000 0.508 231 T N 2.179 116.835 114.554 0.171 0.000 2.929 231 T HA 0.016 4.365 4.350 -0.001 0.000 0.271 231 T C 1.009 175.682 174.700 -0.046 0.000 1.085 231 T CA 1.357 63.527 62.100 0.117 0.000 1.125 231 T CB 0.250 69.163 68.868 0.074 0.000 0.874 231 T HN 0.662 nan 8.240 nan 0.000 0.494 232 A N -0.033 122.597 122.820 -0.316 0.000 2.681 232 A HA 0.706 5.026 4.320 -0.001 0.000 0.278 232 A C -0.595 176.431 177.584 -0.931 0.000 1.272 232 A CA -0.649 50.840 52.037 -0.914 0.000 0.750 232 A CB 0.462 19.272 19.000 -0.316 0.000 1.351 232 A HN 0.007 nan 8.150 nan 0.000 0.514 233 V N 0.869 120.470 119.914 -0.522 0.000 2.599 233 V HA 0.192 4.311 4.120 -0.001 0.000 0.300 233 V C -0.094 175.892 176.094 -0.180 0.000 1.034 233 V CA 0.210 62.409 62.300 -0.168 0.000 1.115 233 V CB 0.975 32.774 31.823 -0.039 0.000 0.934 233 V HN 0.481 nan 8.190 nan 0.000 0.485 234 V N 6.207 126.039 119.914 -0.136 0.000 2.364 234 V HA 0.243 4.363 4.120 -0.001 0.000 0.272 234 V C 0.998 177.035 176.094 -0.094 0.000 1.036 234 V CA -0.383 61.785 62.300 -0.218 0.000 0.880 234 V CB 1.164 32.870 31.823 -0.195 0.000 0.991 234 V HN 0.932 nan 8.190 nan 0.000 0.460 235 E N 2.582 122.724 120.200 -0.097 0.000 2.016 235 E HA -0.005 4.345 4.350 -0.001 0.000 0.190 235 E C 0.239 176.842 176.600 0.005 0.000 0.985 235 E CA 1.049 57.428 56.400 -0.036 0.000 0.802 235 E CB 0.313 29.979 29.700 -0.056 0.000 0.762 235 E HN 0.811 nan 8.360 nan 0.000 0.448 236 D N -1.192 119.206 120.400 -0.004 0.000 2.559 236 D HA 0.423 5.063 4.640 -0.001 0.000 0.250 236 D C -1.628 174.689 176.300 0.028 0.000 1.135 236 D CA -0.809 53.207 54.000 0.027 0.000 0.955 236 D CB 2.442 43.265 40.800 0.037 0.000 1.442 236 D HN -0.139 nan 8.370 nan 0.000 0.471 237 V N 0.189 120.119 119.914 0.026 0.000 3.049 237 V HA 0.935 5.055 4.120 -0.001 0.000 0.309 237 V C -1.753 174.358 176.094 0.029 0.000 1.148 237 V CA -0.116 62.185 62.300 0.002 0.000 0.990 237 V CB 1.679 33.414 31.823 -0.146 0.000 1.039 237 V HN 0.907 nan 8.190 nan 0.000 0.430 238 A N 4.390 127.263 122.820 0.088 0.000 2.532 238 A HA 0.660 4.979 4.320 -0.001 0.000 0.296 238 A C -1.639 176.151 177.584 0.343 0.000 1.058 238 A CA -0.577 51.595 52.037 0.224 0.000 0.729 238 A CB 0.699 19.904 19.000 0.343 0.000 1.285 238 A HN 0.866 nan 8.150 nan 0.000 0.396 239 W N 2.282 123.751 121.300 0.281 0.000 2.150 239 W HA 0.363 5.023 4.660 -0.001 0.000 0.341 239 W C 1.176 177.676 176.519 -0.033 0.000 1.276 239 W CA 0.637 58.104 57.345 0.203 0.000 1.238 239 W CB 0.447 29.971 29.460 0.107 0.000 1.128 239 W HN 0.734 nan 8.180 nan 0.000 0.581 240 H N 2.381 121.424 119.070 -0.045 0.000 2.679 240 H HA 0.056 4.611 4.556 -0.001 0.000 0.369 240 H C 0.802 175.941 175.328 -0.316 0.000 1.178 240 H CA 0.584 56.192 56.048 -0.734 0.000 1.419 240 H CB 0.998 30.532 29.762 -0.381 0.000 1.458 240 H HN 0.504 nan 8.280 nan 0.000 0.605 241 L N 3.592 124.491 121.223 -0.540 0.000 2.446 241 L HA -0.020 4.319 4.340 -0.001 0.000 0.219 241 L C 1.721 178.535 176.870 -0.094 0.000 1.116 241 L CA 0.407 55.120 54.840 -0.211 0.000 0.844 241 L CB 0.152 42.055 42.059 -0.259 0.000 0.970 241 L HN 0.546 nan 8.230 nan 0.000 0.457 242 L N -2.573 118.698 121.223 0.080 0.000 2.600 242 L HA 0.187 4.526 4.340 -0.001 0.000 0.213 242 L C 0.457 177.160 176.870 -0.278 0.000 1.045 242 L CA -0.194 54.545 54.840 -0.169 0.000 0.863 242 L CB 0.082 41.938 42.059 -0.339 0.000 1.189 242 L HN 0.139 nan 8.230 nan 0.000 0.484 243 H N 2.283 121.317 119.070 -0.060 0.000 2.705 243 H HA 0.086 4.642 4.556 -0.001 0.000 0.291 243 H C 0.485 175.800 175.328 -0.022 0.000 1.085 243 H CA -0.127 55.833 56.048 -0.148 0.000 1.357 243 H CB 0.951 30.510 29.762 -0.337 0.000 1.419 243 H HN 0.359 nan 8.280 nan 0.000 0.462 244 E N 1.140 121.373 120.200 0.056 0.000 2.331 244 E HA -0.135 4.215 4.350 -0.001 0.000 0.199 244 E C 0.604 177.279 176.600 0.125 0.000 1.008 244 E CA 1.229 57.622 56.400 -0.013 0.000 0.843 244 E CB 0.114 29.728 29.700 -0.144 0.000 0.761 244 E HN 0.371 nan 8.360 nan 0.000 0.507 245 S N 0.225 116.035 115.700 0.184 0.000 2.540 245 S HA 0.267 4.737 4.470 -0.001 0.000 0.218 245 S C 0.559 175.353 174.600 0.322 0.000 0.977 245 S CA -0.422 57.934 58.200 0.260 0.000 0.918 245 S CB 0.058 63.343 63.200 0.142 0.000 0.806 245 S HN 0.093 nan 8.310 nan 0.000 0.496 246 L N 1.939 123.361 121.223 0.331 0.000 2.330 246 L HA 0.805 5.145 4.340 -0.001 0.000 0.271 246 L C -0.682 176.439 176.870 0.417 0.000 1.013 246 L CA -1.209 53.782 54.840 0.252 0.000 0.816 246 L CB 1.739 43.865 42.059 0.112 0.000 1.287 246 L HN 0.401 nan 8.230 nan 0.000 0.435 247 F N -0.350 119.689 119.950 0.148 0.000 2.744 247 F HA 0.774 5.301 4.527 -0.001 0.000 0.311 247 F C -0.737 175.198 175.800 0.225 0.000 1.144 247 F CA -0.877 57.157 58.000 0.056 0.000 0.938 247 F CB 1.092 39.776 39.000 -0.528 0.000 1.292 247 F HN 0.405 nan 8.300 nan 0.000 0.444 248 G N 0.723 109.869 108.800 0.576 0.000 2.448 248 G HA2 0.645 4.605 3.960 -0.001 0.000 0.324 248 G HA3 0.645 4.605 3.960 -0.001 0.000 0.324 248 G C -1.512 173.651 174.900 0.439 0.000 1.203 248 G CA -0.540 44.813 45.100 0.421 0.000 0.954 248 G HN 1.206 nan 8.290 nan 0.000 0.480 249 S N -0.969 114.985 115.700 0.423 0.000 2.638 249 S HA 0.849 5.319 4.470 -0.001 0.000 0.302 249 S C -1.102 173.672 174.600 0.290 0.000 1.096 249 S CA -0.890 57.546 58.200 0.394 0.000 0.953 249 S CB 2.296 65.873 63.200 0.629 0.000 1.107 249 S HN 0.896 nan 8.310 nan 0.000 0.503 250 V N 0.329 120.334 119.914 0.150 0.000 2.891 250 V HA 0.870 4.990 4.120 -0.001 0.000 0.304 250 V C -0.389 175.648 176.094 -0.095 0.000 1.171 250 V CA 0.165 62.513 62.300 0.079 0.000 0.943 250 V CB 1.673 33.525 31.823 0.048 0.000 1.037 250 V HN 1.527 nan 8.190 nan 0.000 0.427 251 A N 2.771 125.547 122.820 -0.072 0.000 2.568 251 A HA 0.628 4.948 4.320 -0.001 0.000 0.291 251 A C 0.168 177.716 177.584 -0.060 0.000 1.159 251 A CA -0.288 51.639 52.037 -0.183 0.000 0.679 251 A CB 1.201 19.887 19.000 -0.523 0.000 1.285 251 A HN 0.666 nan 8.150 nan 0.000 0.428 252 D N 0.600 120.949 120.400 -0.085 0.000 2.350 252 D HA -0.097 4.542 4.640 -0.001 0.000 0.216 252 D C 0.324 176.615 176.300 -0.014 0.000 0.968 252 D CA 1.478 55.446 54.000 -0.054 0.000 0.894 252 D CB -0.025 40.734 40.800 -0.069 0.000 0.909 252 D HN 0.640 nan 8.370 nan 0.000 0.520 253 D N 0.300 120.714 120.400 0.023 0.000 2.332 253 D HA -0.100 4.540 4.640 -0.001 0.000 0.244 253 D C 0.295 176.633 176.300 0.064 0.000 1.136 253 D CA 0.062 54.094 54.000 0.055 0.000 0.884 253 D CB -0.448 40.416 40.800 0.106 0.000 0.906 253 D HN 0.061 nan 8.370 nan 0.000 0.520 254 Q N -1.385 118.451 119.800 0.060 0.000 2.468 254 Q HA -0.237 4.103 4.340 -0.001 0.000 0.256 254 Q C -0.613 175.443 176.000 0.093 0.000 0.984 254 Q CA 1.019 56.869 55.803 0.079 0.000 1.110 254 Q CB -1.377 27.403 28.738 0.068 0.000 1.527 254 Q HN 0.483 nan 8.270 nan 0.000 0.535 255 K N 0.093 120.556 120.400 0.104 0.000 2.400 255 K HA 0.717 5.037 4.320 -0.001 0.000 0.246 255 K C -1.148 175.503 176.600 0.084 0.000 0.995 255 K CA -1.093 55.231 56.287 0.062 0.000 0.840 255 K CB 1.710 34.214 32.500 0.006 0.000 1.293 255 K HN -0.001 nan 8.250 nan 0.000 0.445 256 L N 1.769 122.959 121.223 -0.054 0.000 2.333 256 L HA 0.546 4.886 4.340 -0.001 0.000 0.280 256 L C -1.391 175.397 176.870 -0.137 0.000 1.004 256 L CA -0.196 54.590 54.840 -0.090 0.000 0.820 256 L CB 1.352 43.223 42.059 -0.315 0.000 1.247 256 L HN 0.624 nan 8.230 nan 0.000 0.416 257 M N 5.376 124.945 119.600 -0.053 0.000 2.393 257 M HA 0.481 4.961 4.480 -0.001 0.000 0.316 257 M C -1.265 174.878 176.300 -0.263 0.000 1.087 257 M CA -0.558 54.590 55.300 -0.253 0.000 0.937 257 M CB 2.118 34.503 32.600 -0.358 0.000 1.668 257 M HN 0.434 nan 8.290 nan 0.000 0.438 258 I N 2.299 122.640 120.570 -0.381 0.000 2.377 258 I HA 0.412 4.582 4.170 -0.001 0.000 0.293 258 I C -1.228 174.572 176.117 -0.529 0.000 0.987 258 I CA -0.036 61.119 61.300 -0.242 0.000 1.185 258 I CB 1.028 39.018 38.000 -0.017 0.000 1.341 258 I HN 0.535 nan 8.210 nan 0.000 0.455 259 W N 4.310 125.268 121.300 -0.570 0.000 2.706 259 W HA 0.519 5.179 4.660 -0.000 0.000 0.346 259 W C -0.349 175.907 176.519 -0.439 0.000 1.071 259 W CA -0.580 56.370 57.345 -0.657 0.000 1.206 259 W CB 0.924 29.578 29.460 -1.343 0.000 1.413 259 W HN 0.264 nan 8.180 nan 0.000 0.542 260 D N 0.643 121.082 120.400 0.064 0.000 2.471 260 D HA 0.175 4.815 4.640 -0.001 0.000 0.245 260 D C 0.779 177.224 176.300 0.242 0.000 1.116 260 D CA -0.174 53.891 54.000 0.109 0.000 0.853 260 D CB 1.880 42.712 40.800 0.052 0.000 1.123 260 D HN 0.313 nan 8.370 nan 0.000 0.540 261 T N 2.987 117.727 114.554 0.311 0.000 2.778 261 T HA -0.169 4.181 4.350 -0.001 0.000 0.269 261 T C 1.794 176.660 174.700 0.277 0.000 1.050 261 T CA 1.266 63.608 62.100 0.404 0.000 1.137 261 T CB 0.129 69.252 68.868 0.425 0.000 0.860 261 T HN 0.417 nan 8.240 nan 0.000 0.468 262 R N 0.999 121.610 120.500 0.185 0.000 2.148 262 R HA 0.045 4.385 4.340 -0.001 0.000 0.227 262 R C 0.803 177.167 176.300 0.106 0.000 1.103 262 R CA 0.326 56.499 56.100 0.121 0.000 0.983 262 R CB -0.171 30.175 30.300 0.076 0.000 0.874 262 R HN 0.352 nan 8.270 nan 0.000 0.451 263 N N 1.209 119.982 118.700 0.122 0.000 2.344 263 N HA -0.066 4.674 4.740 -0.001 0.000 0.236 263 N C 0.456 176.023 175.510 0.094 0.000 1.279 263 N CA 0.364 53.471 53.050 0.096 0.000 0.882 263 N CB 0.326 38.881 38.487 0.113 0.000 1.110 263 N HN 0.165 nan 8.380 nan 0.000 0.436 264 N N 0.544 119.277 118.700 0.056 0.000 2.387 264 N HA -0.080 4.660 4.740 -0.001 0.000 0.176 264 N C 0.053 175.577 175.510 0.023 0.000 1.022 264 N CA 0.279 53.348 53.050 0.032 0.000 0.883 264 N CB 0.050 38.547 38.487 0.016 0.000 1.019 264 N HN 0.576 nan 8.380 nan 0.000 0.435 265 N N 1.064 119.789 118.700 0.042 0.000 2.401 265 N HA 0.018 4.758 4.740 -0.001 0.000 0.255 265 N C 0.369 175.937 175.510 0.098 0.000 1.110 265 N CA 0.056 53.133 53.050 0.045 0.000 0.949 265 N CB 0.799 39.311 38.487 0.041 0.000 1.110 265 N HN -0.160 nan 8.380 nan 0.000 0.490 266 T N 1.540 116.097 114.554 0.004 0.000 3.400 266 T HA 0.048 4.398 4.350 -0.001 0.000 0.254 266 T C 0.546 175.334 174.700 0.147 0.000 1.153 266 T CA 0.615 62.662 62.100 -0.088 0.000 1.012 266 T CB -0.053 68.609 68.868 -0.343 0.000 0.994 266 T HN 0.462 nan 8.240 nan 0.000 0.555 267 S N -0.184 115.663 115.700 0.244 0.000 2.728 267 S HA 0.268 4.738 4.470 -0.001 0.000 0.257 267 S C 0.327 175.068 174.600 0.236 0.000 1.060 267 S CA -0.436 57.936 58.200 0.286 0.000 1.126 267 S CB 0.650 63.929 63.200 0.132 0.000 1.099 267 S HN 0.311 nan 8.310 nan 0.000 0.617 268 K N 3.798 124.313 120.400 0.192 0.000 2.231 268 K HA 0.245 4.565 4.320 -0.001 0.000 0.255 268 K C -2.812 173.659 176.600 -0.213 0.000 1.108 268 K CA -1.852 54.425 56.287 -0.017 0.000 0.997 268 K CB 0.627 33.118 32.500 -0.014 0.000 1.549 268 K HN 0.188 nan 8.250 nan 0.000 0.419 269 P HA -0.041 nan 4.420 nan 0.000 0.271 269 P C 0.571 177.476 177.300 -0.658 0.000 1.216 269 P CA -0.023 62.281 63.100 -1.326 0.000 0.771 269 P CB 1.486 32.132 31.700 -1.757 0.000 0.864 270 S N 1.682 117.073 115.700 -0.515 0.000 2.537 270 S HA -0.087 4.383 4.470 -0.001 0.000 0.240 270 S C 0.524 174.708 174.600 -0.693 0.000 0.981 270 S CA 0.666 58.590 58.200 -0.460 0.000 0.948 270 S CB -0.700 62.305 63.200 -0.325 0.000 0.759 270 S HN 0.584 nan 8.310 nan 0.000 0.531 271 H N -0.927 117.923 119.070 -0.368 0.000 3.094 271 H HA 0.418 4.973 4.556 -0.001 0.000 0.346 271 H C -1.312 173.799 175.328 -0.362 0.000 1.238 271 H CA -0.443 55.428 56.048 -0.295 0.000 1.209 271 H CB 1.619 31.248 29.762 -0.222 0.000 1.911 271 H HN 0.110 nan 8.280 nan 0.000 0.540 272 T N 2.229 116.699 114.554 -0.141 0.000 2.921 272 T HA 0.442 4.791 4.350 -0.001 0.000 0.297 272 T C -0.496 174.099 174.700 -0.175 0.000 1.013 272 T CA -0.615 61.361 62.100 -0.206 0.000 0.990 272 T CB 1.787 70.529 68.868 -0.210 0.000 1.023 272 T HN 0.226 nan 8.240 nan 0.000 0.447 273 V N 2.439 122.219 119.914 -0.223 0.000 2.588 273 V HA 0.376 4.496 4.120 -0.001 0.000 0.304 273 V C -0.448 175.530 176.094 -0.194 0.000 1.042 273 V CA -1.041 61.100 62.300 -0.265 0.000 0.877 273 V CB 2.038 33.536 31.823 -0.542 0.000 0.996 273 V HN 0.841 nan 8.190 nan 0.000 0.425 274 D N 3.824 124.159 120.400 -0.108 0.000 2.508 274 D HA 0.294 4.934 4.640 -0.001 0.000 0.224 274 D C 1.011 177.316 176.300 0.007 0.000 1.171 274 D CA 0.249 54.230 54.000 -0.032 0.000 1.006 274 D CB 1.637 42.434 40.800 -0.005 0.000 1.073 274 D HN 0.710 nan 8.370 nan 0.000 0.513 275 A N 2.505 125.318 122.820 -0.012 0.000 1.930 275 A HA -0.052 4.268 4.320 -0.001 0.000 0.215 275 A C 0.871 178.408 177.584 -0.078 0.000 1.176 275 A CA 1.025 53.118 52.037 0.094 0.000 0.632 275 A CB 0.233 19.280 19.000 0.078 0.000 0.819 275 A HN 0.504 nan 8.150 nan 0.000 0.445 276 H N -3.585 115.572 119.070 0.145 0.000 2.977 276 H HA 0.242 4.797 4.556 -0.001 0.000 0.350 276 H C 0.441 175.800 175.328 0.052 0.000 1.238 276 H CA 0.008 56.115 56.048 0.099 0.000 1.124 276 H CB 1.179 30.989 29.762 0.079 0.000 1.866 276 H HN 0.081 nan 8.280 nan 0.000 0.550 277 T N 0.711 115.367 114.554 0.170 0.000 2.770 277 T HA 0.038 4.387 4.350 -0.001 0.000 0.263 277 T C 1.091 175.835 174.700 0.075 0.000 1.039 277 T CA 1.435 63.590 62.100 0.091 0.000 1.142 277 T CB 0.020 68.928 68.868 0.067 0.000 0.868 277 T HN 0.614 nan 8.240 nan 0.000 0.435 278 A N 1.794 124.657 122.820 0.071 0.000 2.717 278 A HA 0.530 4.850 4.320 -0.001 0.000 0.262 278 A C 0.065 177.655 177.584 0.010 0.000 1.483 278 A CA -0.722 51.326 52.037 0.019 0.000 0.889 278 A CB 0.353 19.340 19.000 -0.021 0.000 1.604 278 A HN 0.402 nan 8.150 nan 0.000 0.523 279 E N 0.438 120.612 120.200 -0.044 0.000 2.354 279 E HA 0.348 4.698 4.350 -0.001 0.000 0.269 279 E C -1.030 175.492 176.600 -0.130 0.000 1.036 279 E CA -0.409 55.954 56.400 -0.062 0.000 0.876 279 E CB 0.667 30.322 29.700 -0.076 0.000 1.009 279 E HN 0.158 nan 8.360 nan 0.000 0.416 280 V N 3.467 123.325 119.914 -0.093 0.000 2.432 280 V HA 0.031 4.151 4.120 -0.001 0.000 0.271 280 V C 0.997 176.999 176.094 -0.154 0.000 1.046 280 V CA -0.579 61.631 62.300 -0.150 0.000 0.945 280 V CB 0.650 32.473 31.823 0.000 0.000 0.992 280 V HN 0.637 nan 8.190 nan 0.000 0.471 281 N N 2.661 121.225 118.700 -0.228 0.000 2.325 281 N HA 0.127 4.866 4.740 -0.001 0.000 0.182 281 N C 0.192 175.652 175.510 -0.084 0.000 1.088 281 N CA 0.685 53.618 53.050 -0.196 0.000 0.879 281 N CB 0.701 38.941 38.487 -0.411 0.000 0.983 281 N HN 0.871 nan 8.380 nan 0.000 0.471 282 C N -0.586 118.676 119.300 -0.063 0.000 3.231 282 C HA 0.719 5.179 4.460 -0.001 0.000 0.343 282 C C -2.003 173.004 174.990 0.027 0.000 1.349 282 C CA -1.416 57.602 59.018 -0.000 0.000 1.209 282 C CB 1.017 28.768 27.740 0.017 0.000 1.475 282 C HN 0.078 nan 8.230 nan 0.000 0.460 283 L N -0.409 120.840 121.223 0.043 0.000 2.506 283 L HA 0.942 5.282 4.340 -0.001 0.000 0.257 283 L C -0.692 176.202 176.870 0.039 0.000 0.964 283 L CA -0.638 54.222 54.840 0.034 0.000 0.836 283 L CB 0.714 42.763 42.059 -0.017 0.000 1.384 283 L HN 1.209 nan 8.230 nan 0.000 0.410 284 S N 1.419 117.158 115.700 0.066 0.000 2.546 284 S HA 0.815 5.284 4.470 -0.001 0.000 0.272 284 S C -1.408 173.344 174.600 0.253 0.000 1.140 284 S CA -0.298 58.027 58.200 0.208 0.000 0.920 284 S CB 0.796 64.188 63.200 0.321 0.000 1.083 284 S HN 0.435 nan 8.310 nan 0.000 0.476 285 F N 3.196 123.296 119.950 0.250 0.000 2.396 285 F HA 0.373 4.899 4.527 -0.001 0.000 0.343 285 F C 1.016 176.626 175.800 -0.317 0.000 1.104 285 F CA -0.473 57.540 58.000 0.021 0.000 1.161 285 F CB 0.774 39.709 39.000 -0.109 0.000 1.146 285 F HN 0.647 nan 8.300 nan 0.000 0.522 286 N N 4.340 122.682 118.700 -0.598 0.000 2.452 286 N HA 0.086 4.826 4.740 -0.001 0.000 0.266 286 N C -1.908 173.331 175.510 -0.452 0.000 1.209 286 N CA -1.048 51.306 53.050 -1.160 0.000 0.929 286 N CB 0.880 38.606 38.487 -1.267 0.000 1.063 286 N HN 0.209 nan 8.380 nan 0.000 0.472 287 P HA -0.132 nan 4.420 nan 0.000 0.219 287 P C -0.409 176.651 177.300 -0.399 0.000 1.146 287 P CA 1.307 64.237 63.100 -0.283 0.000 0.808 287 P CB 0.074 31.618 31.700 -0.260 0.000 0.779 288 Y N -1.568 118.580 120.300 -0.253 0.000 2.658 288 Y HA 0.429 4.978 4.550 -0.001 0.000 0.276 288 Y C 0.973 176.761 175.900 -0.186 0.000 1.167 288 Y CA -0.212 57.774 58.100 -0.190 0.000 1.230 288 Y CB 0.136 38.502 38.460 -0.157 0.000 1.144 288 Y HN -0.148 nan 8.280 nan 0.000 0.529 289 S N 0.228 115.851 115.700 -0.129 0.000 2.607 289 S HA 0.356 4.826 4.470 -0.001 0.000 0.273 289 S C 0.070 174.525 174.600 -0.242 0.000 1.148 289 S CA -0.623 57.491 58.200 -0.143 0.000 0.833 289 S CB 1.244 64.383 63.200 -0.102 0.000 1.130 289 S HN 0.446 nan 8.310 nan 0.000 0.470 290 E N 0.826 120.799 120.200 -0.378 0.000 2.562 290 E HA 0.290 4.640 4.350 -0.001 0.000 0.214 290 E C -0.088 176.235 176.600 -0.462 0.000 0.979 290 E CA -0.075 56.051 56.400 -0.458 0.000 1.002 290 E CB 0.059 29.392 29.700 -0.612 0.000 1.048 290 E HN 0.615 nan 8.360 nan 0.000 0.488 291 F N 0.107 120.159 119.950 0.169 0.000 2.658 291 F HA 0.304 4.831 4.527 -0.001 0.000 0.293 291 F C 0.553 176.470 175.800 0.195 0.000 0.986 291 F CA -0.928 57.194 58.000 0.203 0.000 1.182 291 F CB 0.541 39.627 39.000 0.144 0.000 0.965 291 F HN -0.106 nan 8.300 nan 0.000 0.659 292 I N 2.657 123.389 120.570 0.269 0.000 2.588 292 I HA 0.162 4.332 4.170 -0.001 0.000 0.283 292 I C -0.095 176.133 176.117 0.184 0.000 1.119 292 I CA -0.261 61.156 61.300 0.195 0.000 1.419 292 I CB 0.415 38.440 38.000 0.043 0.000 1.394 292 I HN 0.048 nan 8.210 nan 0.000 0.562 293 L N 4.734 126.138 121.223 0.301 0.000 2.409 293 L HA 0.916 5.255 4.340 -0.001 0.000 0.255 293 L C -1.216 175.962 176.870 0.514 0.000 1.027 293 L CA -0.743 54.259 54.840 0.269 0.000 0.834 293 L CB 2.186 44.311 42.059 0.110 0.000 1.426 293 L HN 0.670 nan 8.230 nan 0.000 0.411 294 A N 0.507 123.603 122.820 0.462 0.000 2.515 294 A HA 0.821 5.140 4.320 -0.001 0.000 0.298 294 A C -0.911 176.849 177.584 0.293 0.000 1.059 294 A CA -0.262 52.000 52.037 0.374 0.000 0.698 294 A CB 2.030 21.115 19.000 0.142 0.000 1.289 294 A HN 0.631 nan 8.150 nan 0.000 0.404 295 T N -1.108 113.644 114.554 0.330 0.000 2.909 295 T HA 0.776 5.125 4.350 -0.001 0.000 0.299 295 T C -0.102 174.689 174.700 0.151 0.000 1.073 295 T CA -0.104 62.173 62.100 0.294 0.000 0.999 295 T CB 1.740 70.935 68.868 0.544 0.000 1.098 295 T HN 1.684 nan 8.240 nan 0.000 0.477 296 G N 0.351 109.136 108.800 -0.026 0.000 2.470 296 G HA2 0.596 4.555 3.960 -0.001 0.000 0.320 296 G HA3 0.596 4.555 3.960 -0.001 0.000 0.320 296 G C -0.843 173.832 174.900 -0.374 0.000 1.245 296 G CA -0.641 44.365 45.100 -0.157 0.000 0.935 296 G HN 0.896 nan 8.290 nan 0.000 0.476 297 S N 0.340 115.746 115.700 -0.490 0.000 2.671 297 S HA 0.647 5.117 4.470 -0.001 0.000 0.299 297 S C 1.297 175.689 174.600 -0.345 0.000 1.116 297 S CA 0.226 58.112 58.200 -0.525 0.000 0.912 297 S CB 1.685 64.397 63.200 -0.813 0.000 1.130 297 S HN 1.211 nan 8.310 nan 0.000 0.501 298 A N 1.073 123.715 122.820 -0.296 0.000 2.168 298 A HA 0.052 4.372 4.320 -0.001 0.000 0.215 298 A C 1.099 178.615 177.584 -0.113 0.000 1.152 298 A CA 1.449 53.348 52.037 -0.229 0.000 0.716 298 A CB -0.817 18.070 19.000 -0.188 0.000 0.794 298 A HN 0.886 nan 8.150 nan 0.000 0.465 299 D N -0.643 119.711 120.400 -0.077 0.000 2.332 299 D HA -0.012 4.627 4.640 -0.001 0.000 0.244 299 D C 0.332 176.643 176.300 0.018 0.000 1.136 299 D CA 0.188 54.189 54.000 0.002 0.000 0.884 299 D CB -0.770 40.073 40.800 0.073 0.000 0.906 299 D HN 0.425 nan 8.370 nan 0.000 0.520 300 K N -1.817 118.573 120.400 -0.016 0.000 3.129 300 K HA -0.159 4.161 4.320 -0.001 0.000 0.273 300 K C -0.424 176.231 176.600 0.090 0.000 1.123 300 K CA 0.886 57.194 56.287 0.035 0.000 0.800 300 K CB -2.302 30.239 32.500 0.068 0.000 1.238 300 K HN 0.282 nan 8.250 nan 0.000 0.492 301 T N -0.219 114.371 114.554 0.060 0.000 2.896 301 T HA 0.552 4.902 4.350 -0.001 0.000 0.297 301 T C -1.030 173.738 174.700 0.112 0.000 1.108 301 T CA -0.657 61.511 62.100 0.113 0.000 1.004 301 T CB 2.306 71.261 68.868 0.145 0.000 1.159 301 T HN -0.024 nan 8.240 nan 0.000 0.499 302 V N 2.283 122.269 119.914 0.120 0.000 2.407 302 V HA 0.756 4.876 4.120 -0.001 0.000 0.291 302 V C 0.011 176.219 176.094 0.189 0.000 1.018 302 V CA -0.835 61.528 62.300 0.106 0.000 0.842 302 V CB 1.235 32.984 31.823 -0.123 0.000 0.996 302 V HN 1.062 nan 8.190 nan 0.000 0.426 303 A N 5.076 128.015 122.820 0.200 0.000 2.305 303 A HA 0.834 5.154 4.320 -0.001 0.000 0.322 303 A C -0.891 176.521 177.584 -0.286 0.000 1.187 303 A CA -0.495 51.444 52.037 -0.162 0.000 0.825 303 A CB 1.073 19.837 19.000 -0.393 0.000 1.164 303 A HN 0.760 nan 8.150 nan 0.000 0.498 304 L N 2.358 123.357 121.223 -0.375 0.000 2.275 304 L HA 0.706 5.045 4.340 -0.001 0.000 0.288 304 L C -1.312 175.324 176.870 -0.391 0.000 1.046 304 L CA -0.231 54.536 54.840 -0.122 0.000 0.805 304 L CB 0.252 42.389 42.059 0.129 0.000 1.193 304 L HN 0.706 nan 8.230 nan 0.000 0.426 305 W N 3.769 125.178 121.300 0.180 0.000 2.736 305 W HA 0.473 5.133 4.660 -0.000 0.000 0.335 305 W C -0.611 175.991 176.519 0.138 0.000 1.059 305 W CA -0.638 56.778 57.345 0.118 0.000 1.226 305 W CB 1.504 31.011 29.460 0.078 0.000 1.416 305 W HN 0.392 nan 8.180 nan 0.000 0.505 306 D N 2.329 122.949 120.400 0.366 0.000 2.492 306 D HA 0.241 4.881 4.640 -0.001 0.000 0.248 306 D C 0.623 177.057 176.300 0.224 0.000 1.101 306 D CA -0.346 53.815 54.000 0.268 0.000 0.840 306 D CB 1.829 42.728 40.800 0.165 0.000 1.209 306 D HN 0.424 nan 8.370 nan 0.000 0.524 307 L N 3.149 124.538 121.223 0.276 0.000 2.261 307 L HA -0.097 4.243 4.340 -0.001 0.000 0.216 307 L C 2.159 179.051 176.870 0.036 0.000 1.114 307 L CA 0.810 55.766 54.840 0.193 0.000 0.777 307 L CB -0.059 42.228 42.059 0.380 0.000 0.910 307 L HN 0.296 nan 8.230 nan 0.000 0.440 308 R N -0.047 120.420 120.500 -0.055 0.000 2.285 308 R HA -0.053 4.287 4.340 -0.001 0.000 0.213 308 R C 0.542 176.782 176.300 -0.101 0.000 1.068 308 R CA 0.576 56.562 56.100 -0.189 0.000 1.004 308 R CB -0.215 29.853 30.300 -0.387 0.000 0.873 308 R HN 0.396 nan 8.270 nan 0.000 0.467 309 N N -0.138 118.535 118.700 -0.044 0.000 3.111 309 N HA 0.023 4.763 4.740 -0.001 0.000 0.200 309 N C -0.226 175.300 175.510 0.026 0.000 1.464 309 N CA -0.171 52.865 53.050 -0.022 0.000 0.758 309 N CB 0.483 38.964 38.487 -0.009 0.000 1.548 309 N HN -0.031 nan 8.380 nan 0.000 0.595 310 L N 1.309 122.513 121.223 -0.032 0.000 2.711 310 L HA 0.057 4.397 4.340 -0.001 0.000 0.242 310 L C 1.842 178.740 176.870 0.047 0.000 1.153 310 L CA 0.349 55.188 54.840 -0.003 0.000 0.898 310 L CB -0.259 41.683 42.059 -0.194 0.000 1.044 310 L HN 0.322 nan 8.230 nan 0.000 0.437 311 K N 0.268 120.700 120.400 0.053 0.000 2.323 311 K HA 0.205 4.525 4.320 -0.001 0.000 0.197 311 K C 0.428 177.087 176.600 0.099 0.000 1.043 311 K CA 0.305 56.627 56.287 0.058 0.000 0.997 311 K CB 0.617 33.131 32.500 0.023 0.000 0.807 311 K HN 0.140 nan 8.250 nan 0.000 0.497 312 L N 2.069 123.361 121.223 0.116 0.000 2.345 312 L HA 0.308 4.648 4.340 -0.001 0.000 0.274 312 L C -0.704 176.220 176.870 0.089 0.000 0.999 312 L CA -0.366 54.523 54.840 0.081 0.000 0.849 312 L CB 1.226 43.306 42.059 0.035 0.000 1.220 312 L HN -0.042 nan 8.230 nan 0.000 0.422 313 K N 4.850 125.257 120.400 0.011 0.000 2.412 313 K HA 0.131 4.450 4.320 -0.001 0.000 0.284 313 K C 0.756 177.205 176.600 -0.251 0.000 1.046 313 K CA -0.377 55.714 56.287 -0.327 0.000 0.999 313 K CB 0.860 33.022 32.500 -0.564 0.000 0.941 313 K HN 0.827 nan 8.250 nan 0.000 0.474 314 L N 2.858 123.943 121.223 -0.229 0.000 2.056 314 L HA -0.064 4.275 4.340 -0.001 0.000 0.207 314 L C 1.309 178.124 176.870 -0.091 0.000 1.078 314 L CA 0.996 55.774 54.840 -0.104 0.000 0.749 314 L CB -0.399 41.647 42.059 -0.023 0.000 0.901 314 L HN 0.756 nan 8.230 nan 0.000 0.433 315 H N -1.642 117.217 119.070 -0.352 0.000 2.987 315 H HA 0.179 4.735 4.556 -0.001 0.000 0.316 315 H C -1.646 173.371 175.328 -0.519 0.000 1.380 315 H CA -0.425 55.367 56.048 -0.426 0.000 1.160 315 H CB 2.041 31.504 29.762 -0.498 0.000 1.865 315 H HN -0.220 nan 8.280 nan 0.000 0.521 316 S N 2.906 118.041 115.700 -0.943 0.000 2.756 316 S HA 0.463 4.933 4.470 -0.001 0.000 0.303 316 S C -1.243 172.993 174.600 -0.607 0.000 1.135 316 S CA -0.576 57.282 58.200 -0.571 0.000 1.066 316 S CB -0.320 62.638 63.200 -0.403 0.000 1.008 316 S HN 0.319 nan 8.310 nan 0.000 0.482 317 F N 3.216 122.991 119.950 -0.292 0.000 2.472 317 F HA 0.416 4.943 4.527 -0.001 0.000 0.364 317 F C 1.027 176.635 175.800 -0.319 0.000 1.090 317 F CA -0.226 57.456 58.000 -0.530 0.000 1.188 317 F CB 0.649 38.697 39.000 -1.587 0.000 1.105 317 F HN 0.477 nan 8.300 nan 0.000 0.536 318 E N 1.272 121.539 120.200 0.112 0.000 2.288 318 E HA 0.684 5.034 4.350 -0.001 0.000 0.268 318 E C -0.230 176.621 176.600 0.418 0.000 0.885 318 E CA -0.554 55.977 56.400 0.219 0.000 0.767 318 E CB 2.120 31.879 29.700 0.098 0.000 1.220 318 E HN 0.635 nan 8.360 nan 0.000 0.427 319 S N -0.440 115.463 115.700 0.338 0.000 2.612 319 S HA -0.073 4.397 4.470 -0.001 0.000 0.096 319 S C -0.262 174.440 174.600 0.171 0.000 0.601 319 S CA -0.414 57.954 58.200 0.280 0.000 1.518 319 S CB -0.311 63.119 63.200 0.384 0.000 0.932 319 S HN 0.573 nan 8.310 nan 0.000 0.265 320 H N 2.471 121.607 119.070 0.111 0.000 3.038 320 H HA 0.167 4.722 4.556 -0.001 0.000 0.338 320 H C 0.681 176.026 175.328 0.028 0.000 1.041 320 H CA 0.925 56.935 56.048 -0.063 0.000 1.394 320 H CB 0.430 30.135 29.762 -0.094 0.000 1.357 320 H HN 0.316 nan 8.280 nan 0.000 0.600 321 K N 1.121 121.622 120.400 0.167 0.000 2.358 321 K HA 0.081 4.401 4.320 -0.001 0.000 0.197 321 K C 0.133 176.780 176.600 0.079 0.000 1.025 321 K CA 0.045 56.396 56.287 0.107 0.000 1.104 321 K CB 0.908 33.460 32.500 0.087 0.000 0.855 321 K HN 0.489 nan 8.250 nan 0.000 0.531 322 D N -0.051 120.393 120.400 0.074 0.000 2.921 322 D HA 0.121 4.761 4.640 -0.001 0.000 0.329 322 D C -0.985 175.312 176.300 -0.006 0.000 1.293 322 D CA -0.552 53.472 54.000 0.040 0.000 0.964 322 D CB 1.136 41.968 40.800 0.053 0.000 1.435 322 D HN -0.134 nan 8.370 nan 0.000 0.548 323 E N 0.265 120.456 120.200 -0.016 0.000 2.437 323 E HA 0.179 4.529 4.350 -0.001 0.000 0.263 323 E C -0.241 176.241 176.600 -0.197 0.000 1.030 323 E CA 0.378 56.691 56.400 -0.144 0.000 0.934 323 E CB 0.783 30.384 29.700 -0.165 0.000 0.943 323 E HN 0.231 nan 8.360 nan 0.000 0.444 324 I N 2.781 123.127 120.570 -0.375 0.000 2.404 324 I HA 0.136 4.306 4.170 -0.001 0.000 0.293 324 I C -0.014 175.846 176.117 -0.428 0.000 0.992 324 I CA -0.280 60.828 61.300 -0.319 0.000 1.149 324 I CB 0.835 38.667 38.000 -0.279 0.000 1.315 324 I HN 0.553 nan 8.210 nan 0.000 0.446 325 F N 2.205 122.102 119.950 -0.089 0.000 2.752 325 F HA 0.263 4.790 4.527 -0.001 0.000 0.310 325 F C 0.748 176.531 175.800 -0.029 0.000 1.097 325 F CA -0.015 57.942 58.000 -0.071 0.000 1.238 325 F CB 0.562 39.510 39.000 -0.086 0.000 1.061 325 F HN 0.336 nan 8.300 nan 0.000 0.591 326 Q N 0.892 120.808 119.800 0.194 0.000 2.347 326 Q HA 0.611 4.951 4.340 -0.001 0.000 0.271 326 Q C -1.245 174.898 176.000 0.239 0.000 1.064 326 Q CA -0.460 55.434 55.803 0.152 0.000 0.800 326 Q CB 3.138 31.933 28.738 0.094 0.000 1.304 326 Q HN -0.144 nan 8.270 nan 0.000 0.438 327 V N 3.169 123.162 119.914 0.132 0.000 2.612 327 V HA 0.466 4.586 4.120 -0.001 0.000 0.301 327 V C -0.904 175.266 176.094 0.127 0.000 1.059 327 V CA -0.742 61.664 62.300 0.177 0.000 0.886 327 V CB 2.133 33.981 31.823 0.043 0.000 1.007 327 V HN 0.589 nan 8.190 nan 0.000 0.426 328 Q N 2.508 122.484 119.800 0.292 0.000 2.331 328 Q HA 0.441 4.781 4.340 -0.001 0.000 0.272 328 Q C -1.357 174.886 176.000 0.406 0.000 1.062 328 Q CA -0.401 55.612 55.803 0.349 0.000 0.806 328 Q CB 2.809 31.802 28.738 0.424 0.000 1.312 328 Q HN 0.718 nan 8.270 nan 0.000 0.431 329 W N 0.815 122.245 121.300 0.217 0.000 2.303 329 W HA 0.356 5.015 4.660 -0.001 0.000 0.334 329 W C 1.118 177.357 176.519 -0.466 0.000 1.197 329 W CA -0.130 57.218 57.345 0.005 0.000 1.262 329 W CB 0.894 30.355 29.460 0.001 0.000 1.153 329 W HN 0.422 nan 8.180 nan 0.000 0.596 330 S N 3.543 118.905 115.700 -0.564 0.000 2.549 330 S HA 0.114 4.584 4.470 -0.001 0.000 0.283 330 S C -1.007 173.239 174.600 -0.590 0.000 1.320 330 S CA -1.116 56.264 58.200 -1.367 0.000 1.058 330 S CB 0.707 63.144 63.200 -1.272 0.000 0.882 330 S HN 0.334 nan 8.310 nan 0.000 0.498 331 P HA 0.044 nan 4.420 nan 0.000 0.245 331 P C 0.310 177.337 177.300 -0.455 0.000 1.212 331 P CA 0.696 63.554 63.100 -0.402 0.000 0.774 331 P CB 0.008 31.453 31.700 -0.425 0.000 0.999 332 H N -1.139 117.795 119.070 -0.226 0.000 3.017 332 H HA 0.270 4.825 4.556 -0.001 0.000 0.255 332 H C 0.079 175.215 175.328 -0.319 0.000 0.990 332 H CA 0.059 55.993 56.048 -0.190 0.000 1.205 332 H CB 0.459 30.014 29.762 -0.345 0.000 1.460 332 H HN 0.213 nan 8.280 nan 0.000 0.478 333 N N 1.973 120.454 118.700 -0.365 0.000 2.410 333 N HA 0.014 4.753 4.740 -0.001 0.000 0.287 333 N C 1.002 176.255 175.510 -0.427 0.000 1.044 333 N CA -0.309 52.479 53.050 -0.435 0.000 0.881 333 N CB 2.148 40.453 38.487 -0.304 0.000 1.405 333 N HN 0.206 nan 8.380 nan 0.000 0.490 334 E N 0.504 120.296 120.200 -0.680 0.000 2.204 334 E HA -0.234 4.116 4.350 -0.001 0.000 0.195 334 E C 1.028 177.606 176.600 -0.036 0.000 0.990 334 E CA 1.379 57.538 56.400 -0.403 0.000 0.821 334 E CB -0.029 29.408 29.700 -0.438 0.000 0.750 334 E HN 0.514 nan 8.360 nan 0.000 0.477 335 T N 0.663 115.214 114.554 -0.005 0.000 3.113 335 T HA 0.108 4.458 4.350 -0.001 0.000 0.256 335 T C 0.976 175.824 174.700 0.246 0.000 1.131 335 T CA 0.103 62.291 62.100 0.146 0.000 1.074 335 T CB -0.481 68.447 68.868 0.100 0.000 0.944 335 T HN 0.363 nan 8.240 nan 0.000 0.516 336 I N 0.283 120.973 120.570 0.199 0.000 2.545 336 I HA 0.727 4.897 4.170 -0.001 0.000 0.292 336 I C -1.347 174.862 176.117 0.153 0.000 1.040 336 I CA -1.536 59.883 61.300 0.199 0.000 1.068 336 I CB 1.983 40.091 38.000 0.180 0.000 1.251 336 I HN -0.081 nan 8.210 nan 0.000 0.424 337 L N 3.545 124.833 121.223 0.108 0.000 2.322 337 L HA 1.088 5.428 4.340 -0.001 0.000 0.252 337 L C -0.495 176.620 176.870 0.408 0.000 1.055 337 L CA -1.518 53.340 54.840 0.031 0.000 0.849 337 L CB 0.697 42.265 42.059 -0.819 0.000 1.446 337 L HN 0.927 nan 8.230 nan 0.000 0.416 338 A N -0.138 123.002 122.820 0.533 0.000 2.515 338 A HA 0.995 5.315 4.320 -0.001 0.000 0.296 338 A C -0.797 177.120 177.584 0.556 0.000 1.094 338 A CA 0.086 52.433 52.037 0.516 0.000 0.718 338 A CB 1.621 20.798 19.000 0.295 0.000 1.307 338 A HN 1.326 nan 8.150 nan 0.000 0.408 339 S N -0.086 115.906 115.700 0.486 0.000 2.546 339 S HA 0.863 5.333 4.470 -0.001 0.000 0.274 339 S C -0.522 174.291 174.600 0.355 0.000 1.121 339 S CA -0.001 58.508 58.200 0.515 0.000 0.887 339 S CB 1.446 64.976 63.200 0.550 0.000 1.094 339 S HN 2.125 nan 8.310 nan 0.000 0.474 340 S N 0.636 116.531 115.700 0.326 0.000 2.595 340 S HA 1.014 5.483 4.470 -0.001 0.000 0.281 340 S C -0.024 174.619 174.600 0.072 0.000 1.117 340 S CA -0.222 58.091 58.200 0.188 0.000 0.873 340 S CB 1.398 64.796 63.200 0.329 0.000 1.108 340 S HN 1.872 nan 8.310 nan 0.000 0.477 341 G N 0.250 109.074 108.800 0.039 0.000 2.588 341 G HA2 0.433 4.393 3.960 -0.001 0.000 0.281 341 G HA3 0.433 4.393 3.960 -0.001 0.000 0.281 341 G C 0.138 175.102 174.900 0.106 0.000 1.223 341 G CA 0.108 45.276 45.100 0.113 0.000 0.871 341 G HN 0.684 nan 8.290 nan 0.000 0.492 342 T N 1.260 115.904 114.554 0.150 0.000 2.995 342 T HA -0.007 4.342 4.350 -0.001 0.000 0.269 342 T C 1.661 176.396 174.700 0.058 0.000 1.091 342 T CA 1.674 63.830 62.100 0.093 0.000 1.128 342 T CB -0.228 68.719 68.868 0.132 0.000 0.891 342 T HN 0.643 nan 8.240 nan 0.000 0.492 343 D N 1.366 121.805 120.400 0.065 0.000 2.358 343 D HA -0.070 4.570 4.640 -0.001 0.000 0.241 343 D C 0.705 177.049 176.300 0.073 0.000 1.094 343 D CA 0.004 54.049 54.000 0.075 0.000 0.907 343 D CB -0.394 40.476 40.800 0.116 0.000 0.893 343 D HN 0.202 nan 8.370 nan 0.000 0.528 344 R N -1.285 119.250 120.500 0.057 0.000 3.953 344 R HA -0.154 4.185 4.340 -0.001 0.000 0.340 344 R C -0.370 175.975 176.300 0.076 0.000 1.195 344 R CA 0.916 57.044 56.100 0.046 0.000 0.929 344 R CB -1.263 29.046 30.300 0.015 0.000 1.402 344 R HN 0.184 nan 8.270 nan 0.000 0.540 345 R N 0.518 121.105 120.500 0.145 0.000 2.670 345 R HA 0.413 4.753 4.340 -0.001 0.000 0.289 345 R C -0.735 175.769 176.300 0.340 0.000 0.965 345 R CA -1.115 55.116 56.100 0.217 0.000 0.899 345 R CB 1.372 31.857 30.300 0.309 0.000 1.173 345 R HN -0.067 nan 8.270 nan 0.000 0.456 346 L N 3.998 125.411 121.223 0.316 0.000 2.280 346 L HA 0.387 4.727 4.340 -0.001 0.000 0.287 346 L C -0.963 176.100 176.870 0.322 0.000 1.023 346 L CA -0.588 54.414 54.840 0.270 0.000 0.819 346 L CB 0.469 42.656 42.059 0.213 0.000 1.212 346 L HN 0.533 nan 8.230 nan 0.000 0.420 347 H N 3.061 122.165 119.070 0.057 0.000 2.463 347 H HA 0.647 5.203 4.556 -0.001 0.000 0.332 347 H C -0.595 174.593 175.328 -0.234 0.000 1.127 347 H CA -0.534 55.363 56.048 -0.252 0.000 1.238 347 H CB 1.976 31.359 29.762 -0.632 0.000 1.478 347 H HN 0.310 nan 8.280 nan 0.000 0.499 348 V N 3.719 123.506 119.914 -0.212 0.000 2.444 348 V HA 0.267 4.387 4.120 -0.001 0.000 0.294 348 V C -0.966 175.043 176.094 -0.141 0.000 1.022 348 V CA -0.854 61.469 62.300 0.038 0.000 0.850 348 V CB 0.652 32.689 31.823 0.356 0.000 0.992 348 V HN 0.668 nan 8.190 nan 0.000 0.426 349 W N 1.803 123.212 121.300 0.182 0.000 2.647 349 W HA 0.698 5.358 4.660 -0.001 0.000 0.353 349 W C -0.260 176.359 176.519 0.166 0.000 1.080 349 W CA -0.691 56.732 57.345 0.130 0.000 1.208 349 W CB 0.929 30.317 29.460 -0.121 0.000 1.396 349 W HN 0.417 nan 8.180 nan 0.000 0.573 350 D N 1.606 122.283 120.400 0.462 0.000 2.421 350 D HA 0.227 4.867 4.640 -0.001 0.000 0.254 350 D C 0.692 177.188 176.300 0.327 0.000 1.238 350 D CA -0.303 53.906 54.000 0.348 0.000 0.919 350 D CB 1.103 42.079 40.800 0.295 0.000 1.152 350 D HN 0.397 nan 8.370 nan 0.000 0.552 351 L N 2.091 123.503 121.223 0.316 0.000 2.081 351 L HA -0.242 4.098 4.340 -0.001 0.000 0.212 351 L C 2.415 179.374 176.870 0.149 0.000 1.080 351 L CA 1.677 56.672 54.840 0.257 0.000 0.754 351 L CB -0.628 41.596 42.059 0.275 0.000 0.893 351 L HN 0.420 nan 8.230 nan 0.000 0.433 352 S N -0.262 115.527 115.700 0.149 0.000 2.419 352 S HA -0.212 4.258 4.470 -0.001 0.000 0.235 352 S C 1.709 176.366 174.600 0.095 0.000 1.019 352 S CA 1.056 59.320 58.200 0.107 0.000 0.982 352 S CB -0.329 62.934 63.200 0.105 0.000 0.789 352 S HN 0.449 nan 8.310 nan 0.000 0.490 353 K N 0.595 121.068 120.400 0.122 0.000 2.458 353 K HA 0.341 4.661 4.320 -0.001 0.000 0.194 353 K C -0.133 176.519 176.600 0.086 0.000 1.024 353 K CA -0.144 56.209 56.287 0.109 0.000 1.108 353 K CB -0.090 32.493 32.500 0.138 0.000 0.846 353 K HN 0.474 nan 8.250 nan 0.000 0.518 354 I N 1.154 121.748 120.570 0.040 0.000 2.618 354 I HA -0.080 4.090 4.170 -0.001 0.000 0.284 354 I C 1.383 177.506 176.117 0.011 0.000 1.146 354 I CA 0.672 61.948 61.300 -0.040 0.000 1.425 354 I CB 0.661 38.517 38.000 -0.239 0.000 1.383 354 I HN 0.474 nan 8.210 nan 0.000 0.562 355 G N 4.458 113.284 108.800 0.043 0.000 2.284 355 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.247 355 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.247 355 G C 0.242 175.168 174.900 0.043 0.000 1.012 355 G CA 0.252 45.379 45.100 0.044 0.000 0.618 355 G HN 0.786 nan 8.290 nan 0.000 0.521 356 E N 1.678 121.906 120.200 0.047 0.000 2.384 356 E HA 0.420 4.769 4.350 -0.001 0.000 0.266 356 E C -0.010 176.616 176.600 0.044 0.000 1.012 356 E CA -0.124 56.302 56.400 0.044 0.000 0.901 356 E CB 0.653 30.383 29.700 0.049 0.000 0.967 356 E HN 0.563 nan 8.360 nan 0.000 0.435 357 E N 2.565 122.786 120.200 0.036 0.000 2.398 357 E HA -0.021 4.329 4.350 -0.001 0.000 0.263 357 E C -0.207 176.413 176.600 0.033 0.000 1.046 357 E CA 0.077 56.496 56.400 0.032 0.000 0.908 357 E CB 0.664 30.379 29.700 0.025 0.000 0.963 357 E HN 0.566 nan 8.360 nan 0.000 0.431 358 Q N -0.111 119.708 119.800 0.032 0.000 2.423 358 Q HA 0.470 4.809 4.340 -0.001 0.000 0.278 358 Q C -1.017 174.996 176.000 0.022 0.000 1.097 358 Q CA -1.123 54.697 55.803 0.030 0.000 0.809 358 Q CB 1.480 30.240 28.738 0.037 0.000 1.391 358 Q HN 0.451 nan 8.270 nan 0.000 0.428 359 S N 0.635 116.346 115.700 0.018 0.000 2.531 359 S HA 0.201 4.670 4.470 -0.001 0.000 0.279 359 S C 0.449 175.056 174.600 0.012 0.000 1.305 359 S CA -0.266 57.942 58.200 0.013 0.000 1.058 359 S CB 0.328 63.534 63.200 0.010 0.000 0.899 359 S HN 0.678 nan 8.310 nan 0.000 0.493 360 T N 0.380 114.940 114.554 0.010 0.000 2.788 360 T HA 0.111 4.461 4.350 -0.001 0.000 0.333 360 T C 0.333 175.036 174.700 0.005 0.000 1.090 360 T CA -0.165 61.941 62.100 0.009 0.000 1.094 360 T CB -0.186 68.686 68.868 0.008 0.000 0.999 360 T HN 0.760 nan 8.240 nan 0.000 0.549 361 E N 0.140 120.342 120.200 0.004 0.000 2.440 361 E HA -0.222 4.128 4.350 -0.001 0.000 0.246 361 E C 0.112 176.710 176.600 -0.003 0.000 1.165 361 E CA 1.454 57.853 56.400 -0.001 0.000 0.726 361 E CB -1.335 28.363 29.700 -0.002 0.000 1.271 361 E HN 1.039 nan 8.360 nan 0.000 0.397 362 D N -3.160 117.241 120.400 0.001 0.000 1.675 362 D HA 0.122 4.761 4.640 -0.001 0.000 0.756 362 D C 0.951 177.256 176.300 0.008 0.000 0.603 362 D CA 0.606 54.607 54.000 0.001 0.000 1.278 362 D CB -0.599 40.203 40.800 0.003 0.000 1.227 362 D HN 0.091 nan 8.370 nan 0.000 0.412 363 A N 0.444 123.272 122.820 0.013 0.000 2.259 363 A HA 0.241 4.561 4.320 -0.001 0.000 0.208 363 A C 0.665 178.262 177.584 0.022 0.000 1.201 363 A CA 0.466 52.516 52.037 0.023 0.000 0.824 363 A CB -0.093 18.920 19.000 0.022 0.000 0.838 363 A HN 0.153 nan 8.150 nan 0.000 0.485 364 E N -0.740 119.467 120.200 0.012 0.000 2.518 364 E HA 0.394 4.744 4.350 -0.001 0.000 0.248 364 E C 0.040 176.640 176.600 0.000 0.000 1.028 364 E CA -0.355 56.050 56.400 0.009 0.000 0.922 364 E CB 0.000 29.701 29.700 0.001 0.000 1.299 364 E HN 0.156 nan 8.360 nan 0.000 0.457 365 D N -1.519 118.875 120.400 -0.010 0.000 2.614 365 D HA -0.178 4.462 4.640 -0.001 0.000 0.182 365 D C 0.508 176.792 176.300 -0.028 0.000 1.067 365 D CA 2.100 56.080 54.000 -0.033 0.000 1.053 365 D CB -1.022 39.747 40.800 -0.051 0.000 1.117 365 D HN 0.738 nan 8.370 nan 0.000 0.438 366 G N -2.028 106.778 108.800 0.011 0.000 2.351 366 G HA2 0.330 4.289 3.960 -0.001 0.000 0.353 366 G HA3 0.330 4.289 3.960 -0.001 0.000 0.353 366 G C -3.097 171.851 174.900 0.080 0.000 1.358 366 G CA -0.557 44.573 45.100 0.050 0.000 0.995 366 G HN 0.124 nan 8.290 nan 0.000 0.611 367 P HA 0.284 nan 4.420 nan 0.000 0.274 367 P C -1.861 175.537 177.300 0.163 0.000 1.256 367 P CA -0.967 62.231 63.100 0.163 0.000 0.795 367 P CB 1.357 33.198 31.700 0.234 0.000 1.038 368 P HA -0.137 nan 4.420 nan 0.000 0.220 368 P C 0.842 178.256 177.300 0.191 0.000 1.148 368 P CA 1.520 64.700 63.100 0.133 0.000 0.803 368 P CB 0.008 31.770 31.700 0.105 0.000 0.782 369 E N -0.140 120.226 120.200 0.277 0.000 2.338 369 E HA -0.021 4.329 4.350 -0.001 0.000 0.197 369 E C 1.107 178.018 176.600 0.518 0.000 1.007 369 E CA 0.165 56.818 56.400 0.422 0.000 0.849 369 E CB -0.636 29.382 29.700 0.529 0.000 0.774 369 E HN 0.269 nan 8.360 nan 0.000 0.506 370 L N 2.282 123.710 121.223 0.341 0.000 2.385 370 L HA 0.090 4.430 4.340 -0.001 0.000 0.285 370 L C 0.831 177.698 176.870 -0.005 0.000 1.125 370 L CA -0.006 54.830 54.840 -0.007 0.000 0.890 370 L CB 0.355 42.321 42.059 -0.154 0.000 1.251 370 L HN 0.290 nan 8.230 nan 0.000 0.445 371 L N 5.434 126.688 121.223 0.052 0.000 2.072 371 L HA 0.027 4.367 4.340 -0.001 0.000 0.205 371 L C -0.030 176.930 176.870 0.151 0.000 1.079 371 L CA 1.273 56.193 54.840 0.133 0.000 0.752 371 L CB 0.291 42.491 42.059 0.236 0.000 0.906 371 L HN 0.464 nan 8.230 nan 0.000 0.436 372 F N -0.906 118.972 119.950 -0.120 0.000 2.654 372 F HA 0.494 5.020 4.527 -0.001 0.000 0.308 372 F C -1.158 174.488 175.800 -0.257 0.000 1.108 372 F CA -1.000 56.920 58.000 -0.134 0.000 0.957 372 F CB 1.457 40.451 39.000 -0.010 0.000 1.309 372 F HN -0.293 nan 8.300 nan 0.000 0.446 373 I N 4.563 124.579 120.570 -0.922 0.000 2.436 373 I HA 0.242 4.412 4.170 -0.001 0.000 0.289 373 I C -1.123 174.519 176.117 -0.792 0.000 1.010 373 I CA -0.684 60.157 61.300 -0.764 0.000 1.098 373 I CB 1.748 39.319 38.000 -0.715 0.000 1.266 373 I HN 0.553 nan 8.210 nan 0.000 0.434 374 H N 5.936 124.766 119.070 -0.399 0.000 2.641 374 H HA 0.336 4.892 4.556 -0.001 0.000 0.295 374 H C 0.194 175.322 175.328 -0.333 0.000 1.070 374 H CA -0.266 55.582 56.048 -0.335 0.000 1.257 374 H CB 1.563 30.994 29.762 -0.552 0.000 1.393 374 H HN 0.826 nan 8.280 nan 0.000 0.464 375 G N 2.896 111.225 108.800 -0.786 0.000 3.707 375 G HA2 0.061 4.021 3.960 -0.001 0.000 0.286 375 G HA3 0.061 4.021 3.960 -0.001 0.000 0.286 375 G C 1.201 175.183 174.900 -1.531 0.000 1.112 375 G CA 0.147 44.754 45.100 -0.823 0.000 0.861 375 G HN 0.685 nan 8.290 nan 0.000 0.534 376 G N -0.430 107.019 108.800 -2.251 0.000 2.712 376 G HA2 0.030 3.990 3.960 -0.001 0.000 0.212 376 G HA3 0.030 3.990 3.960 -0.001 0.000 0.212 376 G C 0.486 174.735 174.900 -1.085 0.000 1.142 376 G CA -0.136 43.414 45.100 -2.582 0.000 0.789 376 G HN 0.436 nan 8.290 nan 0.000 0.535 377 H N -0.245 118.494 119.070 -0.553 0.000 2.502 377 H HA 0.277 4.833 4.556 -0.001 0.000 0.327 377 H C 0.199 175.408 175.328 -0.199 0.000 1.099 377 H CA 0.181 56.094 56.048 -0.224 0.000 1.323 377 H CB 1.876 31.594 29.762 -0.074 0.000 1.450 377 H HN -0.094 nan 8.280 nan 0.000 0.502 378 T N 1.952 116.483 114.554 -0.037 0.000 3.105 378 T HA 0.394 4.744 4.350 -0.001 0.000 0.253 378 T C 0.335 175.006 174.700 -0.049 0.000 1.047 378 T CA 0.139 62.183 62.100 -0.094 0.000 0.944 378 T CB 0.048 68.777 68.868 -0.231 0.000 1.016 378 T HN 0.733 nan 8.240 nan 0.000 0.544 379 A N 0.677 123.496 122.820 -0.002 0.000 2.567 379 A HA 0.682 5.002 4.320 -0.001 0.000 0.289 379 A C -0.867 176.708 177.584 -0.014 0.000 1.177 379 A CA -0.889 51.140 52.037 -0.014 0.000 0.694 379 A CB 0.928 19.919 19.000 -0.016 0.000 1.292 379 A HN 0.185 nan 8.150 nan 0.000 0.425 380 K N 0.518 120.901 120.400 -0.028 0.000 2.451 380 K HA 0.220 4.540 4.320 -0.001 0.000 0.280 380 K C -1.001 175.553 176.600 -0.078 0.000 1.020 380 K CA -0.015 56.248 56.287 -0.040 0.000 1.008 380 K CB -0.108 32.359 32.500 -0.056 0.000 0.917 380 K HN 0.385 nan 8.250 nan 0.000 0.478 381 I N 4.097 124.617 120.570 -0.083 0.000 2.452 381 I HA -0.058 4.112 4.170 -0.001 0.000 0.287 381 I C 1.118 177.197 176.117 -0.063 0.000 1.079 381 I CA 0.676 61.893 61.300 -0.138 0.000 1.387 381 I CB 1.510 39.460 38.000 -0.083 0.000 1.404 381 I HN 0.657 nan 8.210 nan 0.000 0.522 382 S N 2.826 118.487 115.700 -0.065 0.000 2.446 382 S HA 0.036 4.506 4.470 -0.001 0.000 0.225 382 S C 0.271 174.873 174.600 0.003 0.000 1.016 382 S CA 0.511 58.681 58.200 -0.051 0.000 0.943 382 S CB -0.140 63.047 63.200 -0.021 0.000 0.786 382 S HN 0.821 nan 8.310 nan 0.000 0.508 383 D N -1.465 118.970 120.400 0.057 0.000 2.926 383 D HA 0.402 5.042 4.640 -0.001 0.000 0.272 383 D C -1.796 174.608 176.300 0.172 0.000 1.172 383 D CA -0.688 53.355 54.000 0.072 0.000 0.731 383 D CB 0.675 41.483 40.800 0.014 0.000 1.282 383 D HN 0.055 nan 8.370 nan 0.000 0.430 384 F N -0.423 119.549 119.950 0.037 0.000 2.686 384 F HA 0.827 5.354 4.527 -0.000 0.000 0.311 384 F C -1.464 174.362 175.800 0.043 0.000 1.128 384 F CA -0.766 57.250 58.000 0.025 0.000 0.946 384 F CB 1.786 40.809 39.000 0.039 0.000 1.336 384 F HN 0.193 nan 8.300 nan 0.000 0.457 385 S N 0.960 116.804 115.700 0.241 0.000 2.572 385 S HA 0.492 4.962 4.470 -0.001 0.000 0.274 385 S C -2.079 172.845 174.600 0.540 0.000 1.150 385 S CA -0.520 57.843 58.200 0.271 0.000 0.944 385 S CB 0.581 63.869 63.200 0.147 0.000 1.071 385 S HN 0.670 nan 8.310 nan 0.000 0.479 386 W N 3.891 125.453 121.300 0.437 0.000 2.266 386 W HA 0.343 5.003 4.660 -0.001 0.000 0.317 386 W C 1.022 177.669 176.519 0.214 0.000 1.310 386 W CA -0.169 57.356 57.345 0.300 0.000 1.207 386 W CB 0.453 30.012 29.460 0.166 0.000 1.199 386 W HN 0.604 nan 8.180 nan 0.000 0.544 387 N N 4.478 123.218 118.700 0.067 0.000 2.475 387 N HA 0.035 4.775 4.740 -0.001 0.000 0.267 387 N C -1.659 173.781 175.510 -0.118 0.000 1.169 387 N CA -0.945 51.666 53.050 -0.732 0.000 0.947 387 N CB 1.458 39.335 38.487 -1.017 0.000 1.061 387 N HN 0.109 nan 8.380 nan 0.000 0.466 388 P HA 0.066 nan 4.420 nan 0.000 0.233 388 P C 0.248 177.597 177.300 0.082 0.000 1.167 388 P CA 0.797 63.894 63.100 -0.006 0.000 0.770 388 P CB 0.454 32.173 31.700 0.032 0.000 0.837 389 N N -1.162 117.586 118.700 0.080 0.000 2.332 389 N HA 0.036 4.776 4.740 -0.001 0.000 0.190 389 N C 0.115 175.674 175.510 0.082 0.000 1.117 389 N CA 0.404 53.525 53.050 0.118 0.000 0.883 389 N CB 0.501 39.035 38.487 0.080 0.000 1.089 389 N HN 0.069 nan 8.380 nan 0.000 0.480 390 E N 2.485 122.681 120.200 -0.007 0.000 2.267 390 E HA 0.274 4.623 4.350 -0.001 0.000 0.241 390 E C -2.456 174.034 176.600 -0.184 0.000 0.950 390 E CA -2.065 54.270 56.400 -0.110 0.000 0.776 390 E CB 1.351 30.948 29.700 -0.171 0.000 1.207 390 E HN 0.148 nan 8.360 nan 0.000 0.436 391 P HA -0.164 nan 4.420 nan 0.000 0.261 391 P C -0.175 177.024 177.300 -0.168 0.000 1.165 391 P CA 0.625 63.259 63.100 -0.778 0.000 0.759 391 P CB 0.233 31.394 31.700 -0.899 0.000 0.772 392 W N -0.079 121.234 121.300 0.021 0.000 1.440 392 W HA -0.219 4.441 4.660 -0.001 0.000 0.242 392 W C 0.357 176.848 176.519 -0.047 0.000 0.991 392 W CA -0.428 56.956 57.345 0.066 0.000 0.407 392 W CB -2.246 27.162 29.460 -0.087 0.000 1.999 392 W HN 0.208 nan 8.180 nan 0.000 1.219 393 I N 1.097 121.719 120.570 0.087 0.000 2.395 393 I HA 0.338 4.507 4.170 -0.001 0.000 0.289 393 I C 0.463 176.479 176.117 -0.167 0.000 1.023 393 I CA -0.004 61.251 61.300 -0.075 0.000 1.350 393 I CB 0.309 38.239 38.000 -0.117 0.000 1.409 393 I HN -0.173 nan 8.210 nan 0.000 0.507 394 I N 5.839 126.110 120.570 -0.498 0.000 2.689 394 I HA 0.380 4.550 4.170 -0.001 0.000 0.299 394 I C -0.876 175.077 176.117 -0.274 0.000 1.059 394 I CA -0.366 60.617 61.300 -0.527 0.000 1.055 394 I CB 1.987 39.213 38.000 -1.290 0.000 1.243 394 I HN 0.537 nan 8.210 nan 0.000 0.425 395 C N 4.714 124.078 119.300 0.108 0.000 2.379 395 C HA 0.882 5.342 4.460 -0.001 0.000 0.323 395 C C -0.338 174.748 174.990 0.160 0.000 1.262 395 C CA -0.204 58.864 59.018 0.083 0.000 1.581 395 C CB -0.085 27.510 27.740 -0.240 0.000 2.221 395 C HN 0.819 nan 8.230 nan 0.000 0.497 396 S N 4.874 120.761 115.700 0.311 0.000 2.594 396 S HA 0.728 5.198 4.470 -0.001 0.000 0.296 396 S C -1.113 173.650 174.600 0.272 0.000 1.124 396 S CA -0.641 57.770 58.200 0.353 0.000 1.011 396 S CB 1.241 64.749 63.200 0.513 0.000 1.016 396 S HN 0.754 nan 8.310 nan 0.000 0.485 397 V N 2.271 122.249 119.914 0.107 0.000 2.472 397 V HA 0.676 4.796 4.120 -0.001 0.000 0.290 397 V C 0.468 176.524 176.094 -0.063 0.000 1.037 397 V CA -0.466 61.879 62.300 0.075 0.000 0.908 397 V CB 1.612 33.469 31.823 0.057 0.000 0.985 397 V HN 0.982 nan 8.190 nan 0.000 0.454 398 S N 1.788 117.477 115.700 -0.019 0.000 2.722 398 S HA 0.357 4.827 4.470 -0.001 0.000 0.292 398 S C 0.963 175.568 174.600 0.008 0.000 1.135 398 S CA -0.587 57.572 58.200 -0.068 0.000 1.003 398 S CB 1.492 64.744 63.200 0.087 0.000 1.067 398 S HN 0.824 nan 8.310 nan 0.000 0.546 399 E N 0.439 120.635 120.200 -0.007 0.000 2.274 399 E HA -0.116 4.234 4.350 -0.001 0.000 0.194 399 E C 0.436 177.045 176.600 0.016 0.000 0.996 399 E CA 0.990 57.397 56.400 0.011 0.000 0.840 399 E CB -0.117 29.578 29.700 -0.009 0.000 0.772 399 E HN 0.694 nan 8.360 nan 0.000 0.491 400 D N 0.589 120.995 120.400 0.010 0.000 2.352 400 D HA -0.141 4.498 4.640 -0.001 0.000 0.232 400 D C 0.259 176.563 176.300 0.006 0.000 1.055 400 D CA 0.554 54.552 54.000 -0.004 0.000 0.891 400 D CB -1.081 39.703 40.800 -0.027 0.000 0.897 400 D HN 0.418 nan 8.370 nan 0.000 0.529 401 N N -1.213 117.510 118.700 0.038 0.000 2.829 401 N HA -0.228 4.511 4.740 -0.001 0.000 0.250 401 N C -0.923 174.616 175.510 0.049 0.000 1.090 401 N CA -0.048 53.034 53.050 0.054 0.000 0.781 401 N CB -2.022 36.491 38.487 0.043 0.000 1.124 401 N HN 0.307 nan 8.380 nan 0.000 0.559 402 I N 1.158 121.772 120.570 0.073 0.000 2.440 402 I HA 0.360 4.530 4.170 -0.001 0.000 0.294 402 I C 0.366 176.599 176.117 0.193 0.000 0.995 402 I CA -0.655 60.705 61.300 0.098 0.000 1.306 402 I CB 1.524 39.576 38.000 0.087 0.000 1.407 402 I HN 0.293 nan 8.210 nan 0.000 0.501 403 M N 6.438 126.160 119.600 0.204 0.000 2.393 403 M HA 0.440 4.920 4.480 -0.001 0.000 0.316 403 M C -1.748 174.705 176.300 0.255 0.000 1.087 403 M CA -0.371 55.075 55.300 0.242 0.000 0.937 403 M CB 1.681 34.403 32.600 0.203 0.000 1.668 403 M HN 0.513 nan 8.290 nan 0.000 0.438 404 Q N 3.240 123.226 119.800 0.310 0.000 2.323 404 Q HA 0.573 4.913 4.340 -0.001 0.000 0.271 404 Q C -1.627 174.616 176.000 0.404 0.000 1.048 404 Q CA -0.920 55.080 55.803 0.327 0.000 0.792 404 Q CB 3.319 32.215 28.738 0.265 0.000 1.280 404 Q HN 0.608 nan 8.270 nan 0.000 0.441 405 V N 4.033 124.161 119.914 0.356 0.000 2.334 405 V HA 0.552 4.671 4.120 -0.001 0.000 0.281 405 V C -0.669 175.657 176.094 0.386 0.000 1.016 405 V CA -0.530 61.955 62.300 0.307 0.000 0.832 405 V CB 0.397 32.379 31.823 0.266 0.000 0.999 405 V HN 0.672 nan 8.190 nan 0.000 0.439 406 W N 3.964 125.377 121.300 0.188 0.000 3.047 406 W HA 0.790 5.449 4.660 -0.001 0.000 0.341 406 W C -1.263 175.391 176.519 0.225 0.000 1.225 406 W CA -1.131 56.353 57.345 0.232 0.000 1.150 406 W CB 2.110 31.765 29.460 0.325 0.000 1.470 406 W HN 0.541 nan 8.180 nan 0.000 0.578 407 Q N 2.743 122.871 119.800 0.548 0.000 2.280 407 Q HA 0.318 4.658 4.340 -0.001 0.000 0.259 407 Q C -0.312 175.874 176.000 0.311 0.000 0.964 407 Q CA -0.581 55.400 55.803 0.296 0.000 0.844 407 Q CB 2.319 31.179 28.738 0.203 0.000 1.334 407 Q HN 0.555 nan 8.270 nan 0.000 0.423 408 M N 1.533 121.150 119.600 0.029 0.000 2.232 408 M HA 0.529 5.009 4.480 -0.001 0.000 0.321 408 M C -0.032 176.117 176.300 -0.252 0.000 1.101 408 M CA 0.012 55.029 55.300 -0.471 0.000 1.181 408 M CB 0.436 32.324 32.600 -1.186 0.000 1.432 408 M HN 0.622 nan 8.290 nan 0.000 0.457 409 A N 1.621 124.271 122.820 -0.282 0.000 2.511 409 A HA 0.053 4.373 4.320 -0.001 0.000 0.242 409 A C 1.140 178.446 177.584 -0.463 0.000 1.069 409 A CA 0.176 52.073 52.037 -0.234 0.000 0.763 409 A CB -0.110 18.790 19.000 -0.166 0.000 1.001 409 A HN 1.101 nan 8.150 nan 0.000 0.498 410 E N 2.727 122.626 120.200 -0.502 0.000 2.114 410 E HA -0.320 4.030 4.350 -0.001 0.000 0.199 410 E C 1.694 177.682 176.600 -1.020 0.000 1.008 410 E CA 1.945 57.764 56.400 -0.968 0.000 0.810 410 E CB -0.240 29.182 29.700 -0.464 0.000 0.739 410 E HN 0.918 nan 8.360 nan 0.000 0.456 411 N N 0.497 118.879 118.700 -0.530 0.000 2.258 411 N HA -0.177 4.563 4.740 -0.001 0.000 0.187 411 N C 1.824 177.117 175.510 -0.363 0.000 1.012 411 N CA 1.767 54.595 53.050 -0.370 0.000 0.870 411 N CB -0.433 37.922 38.487 -0.221 0.000 0.977 411 N HN 0.172 nan 8.380 nan 0.000 0.434 412 V N 0.542 120.204 119.914 -0.421 0.000 2.515 412 V HA -0.192 3.927 4.120 -0.001 0.000 0.250 412 V C 1.550 177.511 176.094 -0.222 0.000 1.058 412 V CA 1.649 63.797 62.300 -0.254 0.000 1.064 412 V CB -1.048 30.669 31.823 -0.177 0.000 0.675 412 V HN 0.569 nan 8.190 nan 0.000 0.461 413 Y N -2.189 117.928 120.300 -0.304 0.000 2.612 413 Y HA 0.551 5.101 4.550 -0.001 0.000 0.250 413 Y C 0.637 176.452 175.900 -0.142 0.000 1.175 413 Y CA -1.129 56.809 58.100 -0.269 0.000 1.205 413 Y CB -0.617 37.469 38.460 -0.623 0.000 1.201 413 Y HN 0.094 nan 8.280 nan 0.000 0.532 414 N N 0.295 118.861 118.700 -0.223 0.000 3.357 414 N HA 0.294 5.033 4.740 -0.001 0.000 0.359 414 N C -0.997 174.477 175.510 -0.059 0.000 1.477 414 N CA 0.334 53.329 53.050 -0.091 0.000 0.645 414 N CB 0.634 39.000 38.487 -0.202 0.000 1.703 414 N HN 0.192 nan 8.380 nan 0.000 0.597 415 D N 0.000 120.367 120.400 -0.055 0.000 6.856 415 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 415 D CA 0.000 53.978 54.000 -0.037 0.000 0.868 415 D CB 0.000 40.767 40.800 -0.055 0.000 0.688 415 D HN 0.000 nan 8.370 nan 0.000 0.683