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 1yxa_1_B DATA FIRST_RESID 42 DATA SEQUENCE LDSLTLASIN TDFAFSLYKE LVLKNPDTNI VFSPLSISAA LALVSLGAKG DATA SEQUENCE NTLEEILEGL KFNLTETSEA DIHQGFGHLL QRLXXXXDQV QISTGSALFI DATA SEQUENCE EKRQQILTEF QEKAKTLYQA EAFTADFQQP RQAKKLINDY VRKQTQGMIK DATA SEQUENCE ELVSDLDKRT LMVLVNYIYF KAKWKVPFDP LDTFKSEFYC GKRRPVIVPM DATA SEQUENCE MSMEDLTTPY FRDEELSCTV VELKYTGNAS ALFILPDQGR MQQVEASLQP DATA SEQUENCE ETLRKWKNSL KPRMIDELHL PKFSISTDYS LEDVLSKLGI REVFSTQADL DATA SEQUENCE SAITGTKDLR VSQVVHKAVL DVAETGTEAA AATGVKFXXX XXKLYPLTVY DATA SEQUENCE FNRPFLIMIF DTETEIAPFI AKIANPK 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 42 L HA 0.000 nan 4.340 nan 0.000 0.249 42 L C 0.000 176.852 176.870 -0.029 0.000 1.165 42 L CA 0.000 54.826 54.840 -0.023 0.000 0.813 42 L CB 0.000 42.045 42.059 -0.024 0.000 0.961 43 D N 2.365 122.753 120.400 -0.021 0.000 2.377 43 D HA 0.154 4.794 4.640 -0.001 0.000 0.245 43 D C 0.920 177.203 176.300 -0.028 0.000 1.196 43 D CA 0.262 54.248 54.000 -0.023 0.000 0.962 43 D CB 1.672 42.463 40.800 -0.015 0.000 1.127 43 D HN 0.590 nan 8.370 nan 0.000 0.471 44 S N 0.600 116.284 115.700 -0.026 0.000 2.382 44 S HA -0.182 4.288 4.470 -0.001 0.000 0.228 44 S C 2.201 176.788 174.600 -0.022 0.000 1.027 44 S CA 0.641 58.824 58.200 -0.028 0.000 0.991 44 S CB -0.678 62.512 63.200 -0.016 0.000 0.823 44 S HN 0.578 nan 8.310 nan 0.000 0.469 45 L N 1.170 122.385 121.223 -0.014 0.000 2.093 45 L HA -0.066 4.273 4.340 -0.001 0.000 0.208 45 L C 2.989 179.849 176.870 -0.016 0.000 1.085 45 L CA 1.537 56.371 54.840 -0.010 0.000 0.755 45 L CB -1.251 40.804 42.059 -0.008 0.000 0.904 45 L HN 0.356 nan 8.230 nan 0.000 0.435 46 T N 0.271 114.814 114.554 -0.018 0.000 2.737 46 T HA -0.190 4.160 4.350 -0.001 0.000 0.265 46 T C 1.852 176.531 174.700 -0.035 0.000 1.038 46 T CA 1.309 63.398 62.100 -0.018 0.000 1.144 46 T CB -0.285 68.580 68.868 -0.005 0.000 0.866 46 T HN 0.118 nan 8.240 nan 0.000 0.434 47 L N 1.635 122.833 121.223 -0.041 0.000 2.013 47 L HA -0.057 4.282 4.340 -0.001 0.000 0.212 47 L C 2.641 179.453 176.870 -0.097 0.000 1.073 47 L CA 2.089 56.879 54.840 -0.083 0.000 0.753 47 L CB -1.053 40.921 42.059 -0.141 0.000 0.890 47 L HN 0.241 nan 8.230 nan 0.000 0.432 48 A N -1.747 121.043 122.820 -0.050 0.000 1.908 48 A HA -0.257 4.062 4.320 -0.001 0.000 0.218 48 A C 2.522 180.104 177.584 -0.003 0.000 1.181 48 A CA 2.141 54.173 52.037 -0.009 0.000 0.627 48 A CB -1.186 17.825 19.000 0.018 0.000 0.818 48 A HN 0.535 nan 8.150 nan 0.000 0.445 49 S N -0.660 115.029 115.700 -0.017 0.000 2.356 49 S HA -0.113 4.356 4.470 -0.001 0.000 0.223 49 S C 1.867 176.447 174.600 -0.034 0.000 1.032 49 S CA 1.404 59.598 58.200 -0.010 0.000 1.005 49 S CB -0.488 62.702 63.200 -0.017 0.000 0.867 49 S HN 0.492 nan 8.310 nan 0.000 0.449 50 I N 2.026 122.532 120.570 -0.107 0.000 2.163 50 I HA -0.218 3.951 4.170 -0.001 0.000 0.243 50 I C 2.543 178.567 176.117 -0.155 0.000 1.085 50 I CA 1.288 62.456 61.300 -0.219 0.000 1.347 50 I CB -0.447 37.251 38.000 -0.503 0.000 1.044 50 I HN 0.399 nan 8.210 nan 0.000 0.408 51 N N 0.296 118.930 118.700 -0.110 0.000 2.205 51 N HA -0.169 4.571 4.740 -0.001 0.000 0.186 51 N C 1.684 177.250 175.510 0.093 0.000 1.015 51 N CA 1.916 54.980 53.050 0.024 0.000 0.862 51 N CB 0.084 38.595 38.487 0.040 0.000 0.986 51 N HN 0.328 nan 8.380 nan 0.000 0.429 52 T N 0.156 114.738 114.554 0.046 0.000 2.896 52 T HA -0.098 4.251 4.350 -0.001 0.000 0.263 52 T C 1.310 176.051 174.700 0.068 0.000 1.050 52 T CA 0.816 62.925 62.100 0.015 0.000 1.140 52 T CB -0.295 68.632 68.868 0.099 0.000 0.877 52 T HN 0.260 nan 8.240 nan 0.000 0.457 53 D N 0.884 121.353 120.400 0.116 0.000 2.092 53 D HA -0.122 4.518 4.640 -0.001 0.000 0.193 53 D C 1.783 178.170 176.300 0.145 0.000 0.994 53 D CA 0.934 55.021 54.000 0.145 0.000 0.828 53 D CB -0.398 40.447 40.800 0.075 0.000 0.963 53 D HN 0.313 nan 8.370 nan 0.000 0.450 54 F N 1.182 121.119 119.950 -0.022 0.000 2.126 54 F HA -0.166 4.361 4.527 -0.001 0.000 0.299 54 F C 2.143 177.947 175.800 0.008 0.000 1.096 54 F CA 1.984 59.974 58.000 -0.017 0.000 1.255 54 F CB -0.682 38.292 39.000 -0.044 0.000 0.997 54 F HN 0.022 nan 8.300 nan 0.000 0.479 55 A N 0.247 123.018 122.820 -0.082 0.000 1.873 55 A HA -0.227 4.092 4.320 -0.001 0.000 0.218 55 A C 2.076 179.563 177.584 -0.162 0.000 1.193 55 A CA 2.152 54.082 52.037 -0.179 0.000 0.629 55 A CB -1.558 17.245 19.000 -0.330 0.000 0.826 55 A HN 0.430 nan 8.150 nan 0.000 0.447 56 F N 0.499 120.486 119.950 0.062 0.000 2.259 56 F HA -0.033 4.494 4.527 -0.001 0.000 0.298 56 F C 2.768 178.590 175.800 0.036 0.000 1.088 56 F CA 1.027 59.074 58.000 0.079 0.000 1.358 56 F CB -0.708 38.314 39.000 0.038 0.000 1.040 56 F HN 0.118 nan 8.300 nan 0.000 0.505 57 S N 0.465 116.223 115.700 0.097 0.000 2.359 57 S HA -0.186 4.284 4.470 -0.001 0.000 0.224 57 S C 2.041 176.560 174.600 -0.136 0.000 1.035 57 S CA 1.249 59.440 58.200 -0.014 0.000 1.018 57 S CB -0.644 62.528 63.200 -0.046 0.000 0.876 57 S HN 0.258 nan 8.310 nan 0.000 0.448 58 L N 0.614 121.622 121.223 -0.357 0.000 2.056 58 L HA -0.004 4.335 4.340 -0.001 0.000 0.207 58 L C 1.976 178.599 176.870 -0.413 0.000 1.078 58 L CA 1.679 56.191 54.840 -0.546 0.000 0.749 58 L CB -1.060 40.405 42.059 -0.991 0.000 0.901 58 L HN 0.343 nan 8.230 nan 0.000 0.433 59 Y N 0.679 120.832 120.300 -0.245 0.000 2.081 59 Y HA -0.376 4.173 4.550 -0.001 0.000 0.280 59 Y C 2.772 178.666 175.900 -0.010 0.000 1.163 59 Y CA 2.645 60.750 58.100 0.008 0.000 1.135 59 Y CB -0.228 38.414 38.460 0.304 0.000 0.970 59 Y HN 0.247 nan 8.280 nan 0.000 0.498 60 K N -0.108 120.378 120.400 0.144 0.000 2.020 60 K HA -0.251 4.068 4.320 -0.001 0.000 0.212 60 K C 1.937 178.484 176.600 -0.089 0.000 1.050 60 K CA 2.013 58.337 56.287 0.061 0.000 0.929 60 K CB -0.140 32.411 32.500 0.085 0.000 0.714 60 K HN 0.337 nan 8.250 nan 0.000 0.443 61 E N 0.758 120.875 120.200 -0.138 0.000 2.077 61 E HA -0.171 4.178 4.350 -0.001 0.000 0.193 61 E C 2.185 178.659 176.600 -0.210 0.000 0.989 61 E CA 0.964 57.267 56.400 -0.162 0.000 0.800 61 E CB -0.243 29.352 29.700 -0.175 0.000 0.746 61 E HN 0.379 nan 8.360 nan 0.000 0.452 62 L N 0.447 121.481 121.223 -0.316 0.000 2.083 62 L HA -0.143 4.196 4.340 -0.001 0.000 0.209 62 L C 2.471 179.191 176.870 -0.251 0.000 1.083 62 L CA 0.666 55.308 54.840 -0.331 0.000 0.752 62 L CB -0.322 41.444 42.059 -0.488 0.000 0.899 62 L HN -0.020 nan 8.230 nan 0.000 0.433 63 V N -0.262 119.461 119.914 -0.319 0.000 2.548 63 V HA -0.237 3.882 4.120 -0.001 0.000 0.249 63 V C 2.323 178.351 176.094 -0.109 0.000 1.055 63 V CA 1.255 63.420 62.300 -0.224 0.000 1.065 63 V CB -0.307 31.355 31.823 -0.267 0.000 0.681 63 V HN 0.337 nan 8.190 nan 0.000 0.462 64 L N -0.488 120.675 121.223 -0.100 0.000 2.017 64 L HA -0.143 4.197 4.340 -0.001 0.000 0.208 64 L C 2.711 179.550 176.870 -0.052 0.000 1.073 64 L CA 1.504 56.309 54.840 -0.059 0.000 0.745 64 L CB -0.535 41.493 42.059 -0.053 0.000 0.894 64 L HN 0.232 nan 8.230 nan 0.000 0.432 65 K N -0.047 120.312 120.400 -0.069 0.000 2.103 65 K HA -0.001 4.319 4.320 -0.001 0.000 0.204 65 K C 0.379 176.963 176.600 -0.025 0.000 1.052 65 K CA 0.834 57.093 56.287 -0.048 0.000 0.945 65 K CB -0.107 32.357 32.500 -0.060 0.000 0.722 65 K HN 0.372 nan 8.250 nan 0.000 0.443 66 N N 1.617 120.300 118.700 -0.028 0.000 2.813 66 N HA 0.199 4.938 4.740 -0.001 0.000 0.282 66 N C -2.723 172.783 175.510 -0.006 0.000 1.748 66 N CA -0.993 52.058 53.050 0.001 0.000 0.860 66 N CB 1.539 40.051 38.487 0.042 0.000 1.204 66 N HN 0.072 nan 8.380 nan 0.000 0.490 67 P HA 0.135 nan 4.420 nan 0.000 0.274 67 P C 0.158 177.470 177.300 0.021 0.000 1.231 67 P CA 0.216 63.318 63.100 0.004 0.000 0.790 67 P CB 0.848 32.553 31.700 0.008 0.000 0.951 68 D N -1.955 118.466 120.400 0.035 0.000 2.811 68 D HA -0.154 4.485 4.640 -0.001 0.000 0.231 68 D C -0.418 175.909 176.300 0.045 0.000 1.157 68 D CA 1.607 55.636 54.000 0.049 0.000 0.716 68 D CB -1.216 39.612 40.800 0.047 0.000 1.077 68 D HN 0.502 nan 8.370 nan 0.000 0.428 69 T N -1.198 113.380 114.554 0.040 0.000 2.883 69 T HA 0.447 4.797 4.350 -0.001 0.000 0.296 69 T C -0.528 174.194 174.700 0.036 0.000 1.117 69 T CA -0.687 61.432 62.100 0.032 0.000 1.006 69 T CB 0.912 69.796 68.868 0.028 0.000 1.191 69 T HN 0.141 nan 8.240 nan 0.000 0.508 70 N N 1.920 120.628 118.700 0.014 0.000 2.412 70 N HA 0.213 4.952 4.740 -0.001 0.000 0.254 70 N C -0.530 175.041 175.510 0.101 0.000 1.232 70 N CA 0.022 53.080 53.050 0.013 0.000 0.880 70 N CB 0.294 38.762 38.487 -0.031 0.000 1.076 70 N HN 0.356 nan 8.380 nan 0.000 0.458 71 I N 2.682 123.346 120.570 0.157 0.000 2.466 71 I HA 0.360 4.529 4.170 -0.001 0.000 0.289 71 I C -0.560 175.767 176.117 0.351 0.000 1.026 71 I CA -0.641 60.843 61.300 0.306 0.000 1.078 71 I CB 1.389 39.548 38.000 0.264 0.000 1.249 71 I HN 0.171 nan 8.210 nan 0.000 0.429 72 V N 7.716 127.919 119.914 0.481 0.000 2.668 72 V HA 0.607 4.726 4.120 -0.001 0.000 0.304 72 V C -0.700 175.787 176.094 0.655 0.000 1.071 72 V CA -0.562 61.992 62.300 0.423 0.000 0.894 72 V CB 1.993 34.009 31.823 0.322 0.000 1.008 72 V HN 0.686 nan 8.190 nan 0.000 0.425 73 F N 1.627 121.817 119.950 0.400 0.000 2.741 73 F HA 0.828 5.354 4.527 -0.001 0.000 0.313 73 F C -0.649 175.281 175.800 0.217 0.000 1.153 73 F CA -1.033 57.230 58.000 0.438 0.000 0.931 73 F CB 1.939 41.059 39.000 0.200 0.000 1.335 73 F HN 0.289 nan 8.300 nan 0.000 0.460 74 S N 2.262 118.139 115.700 0.295 0.000 2.594 74 S HA 0.468 4.937 4.470 -0.001 0.000 0.322 74 S C -1.935 172.714 174.600 0.081 0.000 1.085 74 S CA -1.718 56.438 58.200 -0.072 0.000 1.116 74 S CB 1.116 64.222 63.200 -0.157 0.000 0.979 74 S HN 0.541 nan 8.310 nan 0.000 0.465 75 P HA -0.091 nan 4.420 nan 0.000 0.220 75 P C 1.643 179.071 177.300 0.213 0.000 1.148 75 P CA 0.464 63.743 63.100 0.299 0.000 0.803 75 P CB 0.129 31.965 31.700 0.227 0.000 0.782 76 L N -0.448 120.822 121.223 0.077 0.000 2.005 76 L HA -0.120 4.219 4.340 -0.001 0.000 0.207 76 L C 2.621 179.538 176.870 0.078 0.000 1.072 76 L CA 1.965 56.863 54.840 0.098 0.000 0.744 76 L CB -0.895 41.172 42.059 0.012 0.000 0.895 76 L HN -0.006 nan 8.230 nan 0.000 0.433 77 S N -0.041 115.657 115.700 -0.002 0.000 2.356 77 S HA -0.169 4.301 4.470 -0.001 0.000 0.223 77 S C 1.907 176.484 174.600 -0.038 0.000 1.032 77 S CA 1.529 59.717 58.200 -0.020 0.000 1.005 77 S CB -0.367 62.857 63.200 0.039 0.000 0.867 77 S HN 0.456 nan 8.310 nan 0.000 0.449 78 I N 0.928 121.465 120.570 -0.055 0.000 2.315 78 I HA -0.123 4.046 4.170 -0.001 0.000 0.248 78 I C 2.499 178.565 176.117 -0.083 0.000 1.117 78 I CA 1.042 62.303 61.300 -0.065 0.000 1.404 78 I CB -0.332 37.651 38.000 -0.028 0.000 1.071 78 I HN 0.261 nan 8.210 nan 0.000 0.419 79 S N 0.693 116.347 115.700 -0.077 0.000 2.383 79 S HA -0.102 4.367 4.470 -0.001 0.000 0.227 79 S C 2.251 176.583 174.600 -0.446 0.000 1.026 79 S CA 1.201 59.288 58.200 -0.189 0.000 0.981 79 S CB -0.285 62.971 63.200 0.094 0.000 0.818 79 S HN 0.531 nan 8.310 nan 0.000 0.472 80 A N 1.494 124.012 122.820 -0.503 0.000 1.930 80 A HA 0.155 4.475 4.320 -0.001 0.000 0.217 80 A C 2.311 179.560 177.584 -0.558 0.000 1.175 80 A CA 1.587 53.152 52.037 -0.786 0.000 0.627 80 A CB -0.915 17.899 19.000 -0.310 0.000 0.815 80 A HN 0.502 nan 8.150 nan 0.000 0.443 81 A N -0.344 122.280 122.820 -0.327 0.000 1.898 81 A HA 0.050 4.369 4.320 -0.001 0.000 0.216 81 A C 2.129 179.554 177.584 -0.266 0.000 1.181 81 A CA 1.359 53.248 52.037 -0.246 0.000 0.620 81 A CB -0.498 18.448 19.000 -0.089 0.000 0.819 81 A HN 0.455 nan 8.150 nan 0.000 0.442 82 L N -0.872 120.206 121.223 -0.241 0.000 2.109 82 L HA -0.098 4.241 4.340 -0.001 0.000 0.207 82 L C 3.017 179.752 176.870 -0.225 0.000 1.086 82 L CA 0.837 55.564 54.840 -0.189 0.000 0.760 82 L CB -0.465 41.509 42.059 -0.142 0.000 0.910 82 L HN 0.410 nan 8.230 nan 0.000 0.437 83 A N 0.176 122.801 122.820 -0.326 0.000 1.972 83 A HA -0.212 4.108 4.320 -0.001 0.000 0.219 83 A C 2.205 179.525 177.584 -0.440 0.000 1.169 83 A CA 1.554 53.430 52.037 -0.269 0.000 0.635 83 A CB -0.560 18.252 19.000 -0.313 0.000 0.810 83 A HN 0.345 nan 8.150 nan 0.000 0.446 84 L N -0.053 120.666 121.223 -0.840 0.000 1.994 84 L HA -0.109 4.231 4.340 -0.001 0.000 0.208 84 L C 2.312 179.026 176.870 -0.260 0.000 1.071 84 L CA 2.144 56.478 54.840 -0.844 0.000 0.745 84 L CB -0.737 40.886 42.059 -0.726 0.000 0.892 84 L HN 0.119 nan 8.230 nan 0.000 0.431 85 V N 0.296 120.107 119.914 -0.172 0.000 2.392 85 V HA -0.289 3.830 4.120 -0.001 0.000 0.249 85 V C 2.879 178.945 176.094 -0.046 0.000 1.059 85 V CA 1.823 64.078 62.300 -0.075 0.000 1.051 85 V CB -1.124 30.631 31.823 -0.113 0.000 0.658 85 V HN 0.806 nan 8.190 nan 0.000 0.455 86 S N -0.004 115.668 115.700 -0.046 0.000 2.419 86 S HA -0.198 4.271 4.470 -0.001 0.000 0.235 86 S C 1.930 176.593 174.600 0.104 0.000 1.019 86 S CA 1.453 59.666 58.200 0.022 0.000 0.982 86 S CB -0.569 62.654 63.200 0.038 0.000 0.789 86 S HN 0.378 nan 8.310 nan 0.000 0.490 87 L N 2.185 123.472 121.223 0.107 0.000 2.127 87 L HA 0.156 4.495 4.340 -0.001 0.000 0.211 87 L C 2.168 179.167 176.870 0.215 0.000 1.089 87 L CA 1.767 56.657 54.840 0.084 0.000 0.757 87 L CB -1.136 40.903 42.059 -0.034 0.000 0.899 87 L HN 0.526 nan 8.230 nan 0.000 0.434 88 G N -1.926 106.979 108.800 0.175 0.000 3.434 88 G HA2 0.458 4.417 3.960 -0.001 0.000 0.258 88 G HA3 0.458 4.417 3.960 -0.001 0.000 0.258 88 G C 0.230 175.067 174.900 -0.104 0.000 1.128 88 G CA 0.374 45.419 45.100 -0.091 0.000 0.792 88 G HN 0.487 nan 8.290 nan 0.000 0.539 89 A N 0.332 123.131 122.820 -0.035 0.000 2.325 89 A HA 0.857 5.176 4.320 -0.001 0.000 0.333 89 A C -0.224 177.347 177.584 -0.022 0.000 1.155 89 A CA -0.597 51.410 52.037 -0.049 0.000 0.814 89 A CB 1.586 20.555 19.000 -0.053 0.000 1.206 89 A HN 0.209 nan 8.150 nan 0.000 0.482 90 K N 0.369 120.749 120.400 -0.033 0.000 2.395 90 K HA 0.684 5.003 4.320 -0.001 0.000 0.247 90 K C 0.661 177.248 176.600 -0.022 0.000 0.973 90 K CA -0.045 56.230 56.287 -0.019 0.000 0.828 90 K CB 2.041 34.529 32.500 -0.021 0.000 1.272 90 K HN 1.529 nan 8.250 nan 0.000 0.439 91 G N 1.749 110.540 108.800 -0.014 0.000 2.583 91 G HA2 -0.411 3.549 3.960 -0.001 0.000 0.292 91 G HA3 -0.411 3.549 3.960 -0.001 0.000 0.292 91 G C 0.619 175.511 174.900 -0.014 0.000 1.203 91 G CA 0.620 45.712 45.100 -0.013 0.000 0.987 91 G HN 0.791 nan 8.290 nan 0.000 0.554 92 N N 0.182 118.873 118.700 -0.015 0.000 2.409 92 N HA -0.076 4.663 4.740 -0.001 0.000 0.179 92 N C 2.223 177.720 175.510 -0.022 0.000 1.032 92 N CA 1.856 54.898 53.050 -0.013 0.000 0.898 92 N CB -0.142 38.340 38.487 -0.008 0.000 0.971 92 N HN 0.589 nan 8.380 nan 0.000 0.441 93 T N 1.636 116.168 114.554 -0.036 0.000 2.708 93 T HA -0.142 4.207 4.350 -0.001 0.000 0.266 93 T C 1.907 176.572 174.700 -0.057 0.000 1.037 93 T CA 0.920 62.984 62.100 -0.060 0.000 1.146 93 T CB -0.265 68.558 68.868 -0.076 0.000 0.865 93 T HN 0.179 nan 8.240 nan 0.000 0.435 94 L N 1.412 122.612 121.223 -0.039 0.000 2.027 94 L HA 0.033 4.372 4.340 -0.001 0.000 0.206 94 L C 2.441 179.301 176.870 -0.017 0.000 1.074 94 L CA 1.996 56.820 54.840 -0.026 0.000 0.745 94 L CB -0.781 41.272 42.059 -0.010 0.000 0.898 94 L HN 0.284 nan 8.230 nan 0.000 0.433 95 E N -0.500 119.694 120.200 -0.010 0.000 2.085 95 E HA -0.269 4.080 4.350 -0.001 0.000 0.194 95 E C 2.002 178.610 176.600 0.012 0.000 0.994 95 E CA 1.588 57.989 56.400 0.002 0.000 0.801 95 E CB -0.167 29.535 29.700 0.003 0.000 0.743 95 E HN 0.686 nan 8.360 nan 0.000 0.453 96 E N 0.146 120.349 120.200 0.004 0.000 2.110 96 E HA -0.178 4.171 4.350 -0.001 0.000 0.193 96 E C 2.203 178.814 176.600 0.018 0.000 0.988 96 E CA 1.113 57.522 56.400 0.014 0.000 0.804 96 E CB -0.058 29.644 29.700 0.004 0.000 0.745 96 E HN 0.408 nan 8.360 nan 0.000 0.458 97 I N 0.943 121.509 120.570 -0.007 0.000 2.163 97 I HA -0.291 3.879 4.170 -0.001 0.000 0.240 97 I C 2.377 178.516 176.117 0.036 0.000 1.081 97 I CA 1.038 62.332 61.300 -0.010 0.000 1.353 97 I CB -0.224 37.745 38.000 -0.051 0.000 1.054 97 I HN 0.103 nan 8.210 nan 0.000 0.407 98 L N 0.194 121.447 121.223 0.050 0.000 2.046 98 L HA -0.197 4.142 4.340 -0.001 0.000 0.208 98 L C 2.480 179.476 176.870 0.209 0.000 1.077 98 L CA 1.532 56.450 54.840 0.131 0.000 0.747 98 L CB -0.648 41.425 42.059 0.025 0.000 0.896 98 L HN 0.309 nan 8.230 nan 0.000 0.432 99 E N 0.014 120.286 120.200 0.119 0.000 2.152 99 E HA -0.122 4.227 4.350 -0.001 0.000 0.192 99 E C 2.229 178.886 176.600 0.094 0.000 0.983 99 E CA 0.852 57.315 56.400 0.105 0.000 0.818 99 E CB -0.220 29.522 29.700 0.070 0.000 0.758 99 E HN 0.537 nan 8.360 nan 0.000 0.467 100 G N 1.389 110.243 108.800 0.090 0.000 2.442 100 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.219 100 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.219 100 G C 1.492 176.467 174.900 0.126 0.000 1.141 100 G CA 0.400 45.566 45.100 0.111 0.000 0.763 100 G HN 0.120 nan 8.290 nan 0.000 0.554 101 L N -0.906 120.330 121.223 0.022 0.000 2.610 101 L HA 0.124 4.464 4.340 -0.001 0.000 0.232 101 L C 0.997 177.742 176.870 -0.208 0.000 1.149 101 L CA 0.247 54.965 54.840 -0.203 0.000 0.872 101 L CB 0.136 42.151 42.059 -0.073 0.000 0.992 101 L HN 0.037 nan 8.230 nan 0.000 0.447 102 K N -2.044 118.313 120.400 -0.072 0.000 3.392 102 K HA -0.129 4.190 4.320 -0.001 0.000 0.288 102 K C -0.343 176.127 176.600 -0.217 0.000 1.373 102 K CA 0.524 56.745 56.287 -0.109 0.000 0.873 102 K CB -2.400 30.051 32.500 -0.082 0.000 1.547 102 K HN 0.087 nan 8.250 nan 0.000 0.491 103 F N 1.681 121.631 119.950 0.001 0.000 2.459 103 F HA 0.242 4.769 4.527 -0.001 0.000 0.346 103 F C 1.453 177.247 175.800 -0.009 0.000 1.128 103 F CA -0.458 57.533 58.000 -0.016 0.000 1.268 103 F CB 0.406 39.386 39.000 -0.033 0.000 1.161 103 F HN -0.107 nan 8.300 nan 0.000 0.583 104 N N 3.633 122.446 118.700 0.189 0.000 2.527 104 N HA 0.178 4.917 4.740 -0.001 0.000 0.236 104 N C 0.484 176.045 175.510 0.086 0.000 0.999 104 N CA -0.034 53.076 53.050 0.101 0.000 0.935 104 N CB 0.568 39.092 38.487 0.061 0.000 1.132 104 N HN 0.670 nan 8.380 nan 0.000 0.511 105 L N 1.777 123.040 121.223 0.066 0.000 2.465 105 L HA -0.083 4.257 4.340 -0.001 0.000 0.224 105 L C 2.027 178.906 176.870 0.016 0.000 1.145 105 L CA 1.001 55.859 54.840 0.031 0.000 0.834 105 L CB -0.346 41.725 42.059 0.021 0.000 0.944 105 L HN 0.569 nan 8.230 nan 0.000 0.451 106 T N -4.324 110.243 114.554 0.021 0.000 2.978 106 T HA -0.076 4.274 4.350 -0.001 0.000 0.262 106 T C 1.552 176.258 174.700 0.011 0.000 1.063 106 T CA 0.583 62.690 62.100 0.012 0.000 1.140 106 T CB 0.028 68.903 68.868 0.012 0.000 0.886 106 T HN 0.330 nan 8.240 nan 0.000 0.470 107 E N 0.553 120.765 120.200 0.019 0.000 2.276 107 E HA 0.135 4.484 4.350 -0.001 0.000 0.193 107 E C 0.521 177.129 176.600 0.013 0.000 0.983 107 E CA 0.397 56.807 56.400 0.017 0.000 0.861 107 E CB 0.504 30.219 29.700 0.025 0.000 0.817 107 E HN 0.385 nan 8.360 nan 0.000 0.485 108 T N 0.162 114.723 114.554 0.013 0.000 2.952 108 T HA 0.259 4.608 4.350 -0.001 0.000 0.305 108 T C -0.607 174.062 174.700 -0.051 0.000 1.064 108 T CA -0.744 61.347 62.100 -0.015 0.000 1.008 108 T CB 1.408 70.276 68.868 0.001 0.000 1.078 108 T HN 0.099 nan 8.240 nan 0.000 0.459 109 S N 3.067 118.725 115.700 -0.070 0.000 2.632 109 S HA 0.365 4.835 4.470 -0.001 0.000 0.267 109 S C 1.259 175.768 174.600 -0.153 0.000 1.276 109 S CA -0.511 57.640 58.200 -0.082 0.000 0.998 109 S CB 1.164 64.332 63.200 -0.053 0.000 0.953 109 S HN 0.891 nan 8.310 nan 0.000 0.547 110 E N 1.083 121.195 120.200 -0.146 0.000 2.049 110 E HA -0.240 4.109 4.350 -0.001 0.000 0.198 110 E C 2.214 178.661 176.600 -0.257 0.000 1.007 110 E CA 1.518 57.777 56.400 -0.236 0.000 0.809 110 E CB -0.607 29.037 29.700 -0.093 0.000 0.749 110 E HN 0.843 nan 8.360 nan 0.000 0.450 111 A N 1.422 124.207 122.820 -0.058 0.000 1.908 111 A HA -0.242 4.077 4.320 -0.001 0.000 0.218 111 A C 1.833 179.391 177.584 -0.043 0.000 1.181 111 A CA 2.006 54.056 52.037 0.021 0.000 0.627 111 A CB -0.592 18.424 19.000 0.025 0.000 0.818 111 A HN 0.301 nan 8.150 nan 0.000 0.445 112 D N 0.076 120.421 120.400 -0.091 0.000 2.104 112 D HA -0.153 4.486 4.640 -0.001 0.000 0.194 112 D C 1.897 178.105 176.300 -0.153 0.000 0.994 112 D CA 1.443 55.384 54.000 -0.099 0.000 0.830 112 D CB -0.404 40.341 40.800 -0.091 0.000 0.959 112 D HN 0.551 nan 8.370 nan 0.000 0.452 113 I N 0.934 121.332 120.570 -0.286 0.000 2.127 113 I HA -0.286 3.884 4.170 -0.001 0.000 0.241 113 I C 2.442 178.455 176.117 -0.174 0.000 1.075 113 I CA 1.167 62.212 61.300 -0.424 0.000 1.334 113 I CB -0.358 37.159 38.000 -0.805 0.000 1.040 113 I HN 0.097 nan 8.210 nan 0.000 0.405 114 H N 0.712 119.769 119.070 -0.021 0.000 2.387 114 H HA -0.148 4.407 4.556 -0.001 0.000 0.299 114 H C 2.323 177.599 175.328 -0.088 0.000 1.099 114 H CA 1.165 57.228 56.048 0.025 0.000 1.315 114 H CB -0.330 29.444 29.762 0.020 0.000 1.380 114 H HN 0.410 nan 8.280 nan 0.000 0.513 115 Q N -0.066 119.753 119.800 0.031 0.000 2.119 115 Q HA -0.047 4.292 4.340 -0.001 0.000 0.201 115 Q C 2.615 178.587 176.000 -0.046 0.000 0.972 115 Q CA 1.044 56.829 55.803 -0.030 0.000 0.847 115 Q CB -0.725 27.995 28.738 -0.030 0.000 0.903 115 Q HN 0.533 nan 8.270 nan 0.000 0.433 116 G N 0.238 109.001 108.800 -0.062 0.000 2.480 116 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.216 116 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.216 116 G C 1.211 176.065 174.900 -0.077 0.000 1.200 116 G CA 0.584 45.625 45.100 -0.097 0.000 0.782 116 G HN 0.229 nan 8.290 nan 0.000 0.554 117 F N 1.957 121.886 119.950 -0.034 0.000 2.091 117 F HA -0.028 4.498 4.527 -0.001 0.000 0.299 117 F C 2.937 178.653 175.800 -0.140 0.000 1.103 117 F CA 1.159 59.146 58.000 -0.021 0.000 1.228 117 F CB -0.827 38.234 39.000 0.102 0.000 0.984 117 F HN 0.181 nan 8.300 nan 0.000 0.477 118 G N -1.684 107.073 108.800 -0.072 0.000 2.440 118 G HA2 -0.350 3.609 3.960 -0.001 0.000 0.218 118 G HA3 -0.350 3.609 3.960 -0.001 0.000 0.218 118 G C 1.600 176.453 174.900 -0.079 0.000 1.154 118 G CA 1.563 46.551 45.100 -0.187 0.000 0.767 118 G HN 0.578 nan 8.290 nan 0.000 0.552 119 H N -0.168 118.873 119.070 -0.048 0.000 2.389 119 H HA 0.216 4.771 4.556 -0.001 0.000 0.299 119 H C 2.446 177.769 175.328 -0.009 0.000 1.081 119 H CA 1.588 57.618 56.048 -0.031 0.000 1.345 119 H CB -0.362 29.381 29.762 -0.031 0.000 1.393 119 H HN 0.328 nan 8.280 nan 0.000 0.520 120 L N 0.563 121.793 121.223 0.011 0.000 1.976 120 L HA -0.073 4.266 4.340 -0.001 0.000 0.209 120 L C 2.509 179.406 176.870 0.045 0.000 1.071 120 L CA 1.898 56.760 54.840 0.035 0.000 0.746 120 L CB -0.658 41.442 42.059 0.067 0.000 0.890 120 L HN 0.510 nan 8.230 nan 0.000 0.432 121 L N -0.733 120.527 121.223 0.061 0.000 2.079 121 L HA -0.250 4.089 4.340 -0.001 0.000 0.210 121 L C 2.705 179.581 176.870 0.010 0.000 1.081 121 L CA 1.761 56.625 54.840 0.039 0.000 0.752 121 L CB -0.746 41.338 42.059 0.040 0.000 0.896 121 L HN 0.517 nan 8.230 nan 0.000 0.433 122 Q N 0.359 120.157 119.800 -0.004 0.000 2.124 122 Q HA -0.234 4.105 4.340 -0.001 0.000 0.202 122 Q C 2.416 178.415 176.000 -0.001 0.000 0.977 122 Q CA 1.352 57.149 55.803 -0.010 0.000 0.850 122 Q CB -0.017 28.707 28.738 -0.023 0.000 0.901 122 Q HN 0.302 nan 8.270 nan 0.000 0.429 123 R N 0.089 120.591 120.500 0.003 0.000 2.189 123 R HA -0.008 4.332 4.340 -0.001 0.000 0.218 123 R C 0.427 176.734 176.300 0.012 0.000 1.074 123 R CA 0.185 56.290 56.100 0.008 0.000 0.991 123 R CB -0.043 30.263 30.300 0.010 0.000 0.883 123 R HN 0.224 nan 8.270 nan 0.000 0.457 130 Q N -1.022 118.802 119.800 0.041 0.000 2.482 130 Q HA 0.291 4.631 4.340 -0.001 0.000 0.209 130 Q C 0.363 176.371 176.000 0.014 0.000 0.961 130 Q CA 0.419 56.242 55.803 0.032 0.000 0.945 130 Q CB -0.207 28.561 28.738 0.049 0.000 1.012 130 Q HN 0.394 nan 8.270 nan 0.000 0.515 131 V N 1.249 121.178 119.914 0.025 0.000 2.384 131 V HA 0.625 4.744 4.120 -0.001 0.000 0.287 131 V C 0.051 176.166 176.094 0.035 0.000 1.020 131 V CA -0.376 61.934 62.300 0.017 0.000 0.850 131 V CB 0.912 32.761 31.823 0.044 0.000 0.987 131 V HN 0.364 nan 8.190 nan 0.000 0.436 132 Q N 5.202 125.023 119.800 0.034 0.000 2.368 132 Q HA 0.706 5.046 4.340 -0.001 0.000 0.263 132 Q C -0.753 175.295 176.000 0.079 0.000 1.009 132 Q CA -0.406 55.420 55.803 0.037 0.000 0.818 132 Q CB 1.370 30.117 28.738 0.015 0.000 1.239 132 Q HN 0.821 nan 8.270 nan 0.000 0.464 133 I N 2.017 122.620 120.570 0.056 0.000 2.304 133 I HA 0.294 4.463 4.170 -0.001 0.000 0.291 133 I C -0.003 176.065 176.117 -0.083 0.000 1.018 133 I CA -0.504 60.820 61.300 0.039 0.000 1.260 133 I CB 1.880 39.883 38.000 0.005 0.000 1.390 133 I HN 0.531 nan 8.210 nan 0.000 0.475 134 S N 4.369 119.923 115.700 -0.243 0.000 2.461 134 S HA 0.425 4.895 4.470 -0.001 0.000 0.322 134 S C -0.095 174.331 174.600 -0.291 0.000 1.063 134 S CA -0.492 57.476 58.200 -0.386 0.000 1.120 134 S CB 1.210 63.829 63.200 -0.968 0.000 0.968 134 S HN 0.678 nan 8.310 nan 0.000 0.467 135 T N 2.237 116.664 114.554 -0.211 0.000 2.907 135 T HA 0.836 5.185 4.350 -0.001 0.000 0.292 135 T C -0.339 174.055 174.700 -0.512 0.000 1.043 135 T CA -0.446 61.419 62.100 -0.392 0.000 1.003 135 T CB 1.521 70.246 68.868 -0.240 0.000 1.084 135 T HN 0.752 nan 8.240 nan 0.000 0.483 136 G N 1.380 109.580 108.800 -1.001 0.000 2.703 136 G HA2 0.582 4.541 3.960 -0.001 0.000 0.294 136 G HA3 0.582 4.541 3.960 -0.001 0.000 0.294 136 G C -1.586 173.130 174.900 -0.306 0.000 1.451 136 G CA -0.550 44.246 45.100 -0.505 0.000 0.869 136 G HN 0.797 nan 8.290 nan 0.000 0.516 137 S N -1.161 114.554 115.700 0.024 0.000 2.549 137 S HA 0.952 5.421 4.470 -0.001 0.000 0.280 137 S C -0.276 174.423 174.600 0.164 0.000 1.109 137 S CA -0.069 58.187 58.200 0.093 0.000 0.905 137 S CB 1.922 65.112 63.200 -0.018 0.000 1.081 137 S HN 1.827 nan 8.310 nan 0.000 0.477 138 A N 1.720 124.637 122.820 0.162 0.000 2.606 138 A HA 0.828 5.148 4.320 -0.001 0.000 0.293 138 A C -1.980 175.577 177.584 -0.045 0.000 1.082 138 A CA -0.652 51.371 52.037 -0.023 0.000 0.685 138 A CB 0.991 19.919 19.000 -0.120 0.000 1.284 138 A HN 0.680 nan 8.150 nan 0.000 0.408 139 L N 0.702 121.774 121.223 -0.252 0.000 2.341 139 L HA 0.640 4.979 4.340 -0.001 0.000 0.278 139 L C -1.499 175.185 176.870 -0.311 0.000 1.005 139 L CA -0.281 54.489 54.840 -0.116 0.000 0.818 139 L CB 1.629 43.656 42.059 -0.054 0.000 1.259 139 L HN 0.662 nan 8.230 nan 0.000 0.418 140 F N 3.805 123.852 119.950 0.162 0.000 2.449 140 F HA 0.562 5.089 4.527 -0.001 0.000 0.342 140 F C -0.034 175.962 175.800 0.327 0.000 1.127 140 F CA -0.366 57.768 58.000 0.224 0.000 0.975 140 F CB 1.525 40.692 39.000 0.279 0.000 1.146 140 F HN 0.176 nan 8.300 nan 0.000 0.444 141 I N 2.795 123.555 120.570 0.318 0.000 2.465 141 I HA 0.275 4.444 4.170 -0.001 0.000 0.291 141 I C -0.455 175.804 176.117 0.238 0.000 1.014 141 I CA -1.113 60.353 61.300 0.276 0.000 1.093 141 I CB 1.967 40.024 38.000 0.095 0.000 1.267 141 I HN 0.570 nan 8.210 nan 0.000 0.431 142 E N 5.581 126.000 120.200 0.365 0.000 2.436 142 E HA -0.049 4.301 4.350 -0.001 0.000 0.262 142 E C 0.663 177.317 176.600 0.089 0.000 1.063 142 E CA -0.372 56.180 56.400 0.254 0.000 0.944 142 E CB 0.473 30.395 29.700 0.370 0.000 0.950 142 E HN 0.664 nan 8.360 nan 0.000 0.444 143 K N 2.197 122.616 120.400 0.032 0.000 2.360 143 K HA -0.148 4.172 4.320 -0.001 0.000 0.201 143 K C 1.438 178.051 176.600 0.022 0.000 1.046 143 K CA 1.114 57.407 56.287 0.010 0.000 0.945 143 K CB -0.049 32.444 32.500 -0.011 0.000 0.750 143 K HN 0.378 nan 8.250 nan 0.000 0.464 144 R N 0.485 121.006 120.500 0.035 0.000 2.276 144 R HA 0.081 4.421 4.340 -0.001 0.000 0.203 144 R C 0.159 176.470 176.300 0.018 0.000 1.017 144 R CA 0.393 56.508 56.100 0.025 0.000 1.010 144 R CB 0.143 30.461 30.300 0.029 0.000 0.900 144 R HN 0.235 nan 8.270 nan 0.000 0.469 145 Q N 1.274 121.087 119.800 0.021 0.000 2.271 145 Q HA 0.173 4.512 4.340 -0.001 0.000 0.258 145 Q C -0.302 175.696 176.000 -0.003 0.000 0.936 145 Q CA -0.323 55.484 55.803 0.005 0.000 0.909 145 Q CB 1.625 30.366 28.738 0.004 0.000 1.253 145 Q HN 0.038 nan 8.270 nan 0.000 0.440 146 Q N 1.547 121.340 119.800 -0.012 0.000 2.421 146 Q HA 0.267 4.606 4.340 -0.001 0.000 0.255 146 Q C -0.120 175.864 176.000 -0.027 0.000 1.013 146 Q CA 0.305 56.099 55.803 -0.014 0.000 0.895 146 Q CB 0.636 29.366 28.738 -0.014 0.000 1.271 146 Q HN 0.518 nan 8.270 nan 0.000 0.460 147 I N 2.437 122.996 120.570 -0.017 0.000 2.390 147 I HA 0.210 4.380 4.170 -0.001 0.000 0.283 147 I C -0.028 176.098 176.117 0.015 0.000 1.016 147 I CA -0.453 60.837 61.300 -0.017 0.000 1.151 147 I CB 0.896 38.892 38.000 -0.007 0.000 1.293 147 I HN 0.278 nan 8.210 nan 0.000 0.458 148 L N 5.381 126.614 121.223 0.016 0.000 2.485 148 L HA 0.053 4.393 4.340 -0.001 0.000 0.275 148 L C 1.653 178.568 176.870 0.074 0.000 1.207 148 L CA 0.305 55.169 54.840 0.039 0.000 0.855 148 L CB 0.558 42.635 42.059 0.030 0.000 1.114 148 L HN 0.664 nan 8.230 nan 0.000 0.485 149 T N 0.516 115.092 114.554 0.037 0.000 2.684 149 T HA -0.224 4.126 4.350 -0.001 0.000 0.267 149 T C 1.710 176.419 174.700 0.016 0.000 1.036 149 T CA 1.818 63.929 62.100 0.019 0.000 1.148 149 T CB -0.058 68.813 68.868 0.005 0.000 0.863 149 T HN 0.684 nan 8.240 nan 0.000 0.436 150 E N -0.299 119.918 120.200 0.030 0.000 2.077 150 E HA -0.146 4.204 4.350 -0.001 0.000 0.193 150 E C 1.959 178.570 176.600 0.019 0.000 0.989 150 E CA 0.933 57.343 56.400 0.016 0.000 0.800 150 E CB -0.222 29.492 29.700 0.023 0.000 0.746 150 E HN 0.503 nan 8.360 nan 0.000 0.452 151 F N 1.784 121.694 119.950 -0.066 0.000 2.069 151 F HA -0.237 4.290 4.527 -0.001 0.000 0.298 151 F C 2.307 178.052 175.800 -0.093 0.000 1.113 151 F CA 1.960 59.910 58.000 -0.083 0.000 1.214 151 F CB -0.315 38.633 39.000 -0.087 0.000 0.978 151 F HN 0.037 nan 8.300 nan 0.000 0.474 152 Q N -0.027 119.718 119.800 -0.091 0.000 2.077 152 Q HA -0.269 4.071 4.340 -0.001 0.000 0.206 152 Q C 2.173 178.030 176.000 -0.238 0.000 0.989 152 Q CA 2.294 57.981 55.803 -0.193 0.000 0.853 152 Q CB -0.375 28.316 28.738 -0.078 0.000 0.907 152 Q HN 0.583 nan 8.270 nan 0.000 0.418 153 E N 0.590 120.694 120.200 -0.161 0.000 2.051 153 E HA -0.179 4.171 4.350 -0.001 0.000 0.192 153 E C 1.972 178.468 176.600 -0.173 0.000 0.991 153 E CA 1.071 57.390 56.400 -0.135 0.000 0.799 153 E CB 0.061 29.710 29.700 -0.085 0.000 0.748 153 E HN 0.212 nan 8.360 nan 0.000 0.449 154 K N 0.502 120.773 120.400 -0.215 0.000 2.057 154 K HA -0.116 4.204 4.320 -0.001 0.000 0.207 154 K C 2.176 178.614 176.600 -0.271 0.000 1.049 154 K CA 1.109 57.259 56.287 -0.228 0.000 0.931 154 K CB -0.159 32.204 32.500 -0.228 0.000 0.714 154 K HN 0.058 nan 8.250 nan 0.000 0.440 155 A N 1.838 124.387 122.820 -0.451 0.000 1.908 155 A HA -0.253 4.066 4.320 -0.001 0.000 0.218 155 A C 2.080 179.549 177.584 -0.192 0.000 1.181 155 A CA 1.797 53.592 52.037 -0.403 0.000 0.627 155 A CB -0.403 18.163 19.000 -0.724 0.000 0.818 155 A HN 0.232 nan 8.150 nan 0.000 0.445 156 K N -1.113 119.169 120.400 -0.197 0.000 1.984 156 K HA -0.121 4.198 4.320 -0.001 0.000 0.209 156 K C 2.133 178.674 176.600 -0.098 0.000 1.046 156 K CA 1.856 58.071 56.287 -0.119 0.000 0.934 156 K CB -0.384 32.051 32.500 -0.107 0.000 0.717 156 K HN 0.459 nan 8.250 nan 0.000 0.438 157 T N 1.854 116.339 114.554 -0.115 0.000 2.652 157 T HA -0.135 4.214 4.350 -0.001 0.000 0.267 157 T C 1.879 176.495 174.700 -0.141 0.000 1.039 157 T CA 1.494 63.529 62.100 -0.108 0.000 1.153 157 T CB -0.135 68.670 68.868 -0.105 0.000 0.863 157 T HN 0.143 nan 8.240 nan 0.000 0.428 158 L N -1.472 119.634 121.223 -0.195 0.000 2.127 158 L HA 0.106 4.446 4.340 -0.001 0.000 0.203 158 L C 1.791 178.355 176.870 -0.511 0.000 1.080 158 L CA 1.130 55.752 54.840 -0.364 0.000 0.768 158 L CB -0.130 41.655 42.059 -0.456 0.000 0.924 158 L HN 0.245 nan 8.230 nan 0.000 0.444 159 Y N -0.979 119.250 120.300 -0.118 0.000 2.481 159 Y HA 0.159 4.709 4.550 -0.001 0.000 0.247 159 Y C 0.561 176.410 175.900 -0.085 0.000 1.151 159 Y CA -0.678 57.358 58.100 -0.107 0.000 1.238 159 Y CB 0.204 38.571 38.460 -0.155 0.000 1.179 159 Y HN 0.089 nan 8.280 nan 0.000 0.524 160 Q N -0.341 119.466 119.800 0.012 0.000 2.457 160 Q HA -0.212 4.127 4.340 -0.001 0.000 0.283 160 Q C -0.133 175.890 176.000 0.039 0.000 1.234 160 Q CA 0.567 56.379 55.803 0.014 0.000 0.877 160 Q CB -1.457 27.294 28.738 0.021 0.000 1.250 160 Q HN 0.428 nan 8.270 nan 0.000 0.481 161 A N 0.191 123.014 122.820 0.004 0.000 2.354 161 A HA 0.755 5.074 4.320 -0.001 0.000 0.321 161 A C -0.401 177.101 177.584 -0.137 0.000 1.125 161 A CA -0.605 51.419 52.037 -0.022 0.000 0.799 161 A CB 1.437 20.413 19.000 -0.041 0.000 1.293 161 A HN 0.230 nan 8.150 nan 0.000 0.452 162 E N -0.325 119.747 120.200 -0.213 0.000 2.277 162 E HA 0.622 4.972 4.350 -0.001 0.000 0.266 162 E C -0.840 175.335 176.600 -0.708 0.000 0.901 162 E CA -0.908 55.186 56.400 -0.511 0.000 0.782 162 E CB 2.386 31.695 29.700 -0.650 0.000 1.228 162 E HN 0.812 nan 8.360 nan 0.000 0.424 163 A N 2.439 124.800 122.820 -0.765 0.000 2.318 163 A HA 0.705 5.025 4.320 -0.001 0.000 0.317 163 A C -1.398 175.685 177.584 -0.836 0.000 1.159 163 A CA -0.435 51.232 52.037 -0.616 0.000 0.799 163 A CB 0.258 19.168 19.000 -0.149 0.000 1.194 163 A HN 0.433 nan 8.150 nan 0.000 0.479 164 F N 0.076 119.774 119.950 -0.420 0.000 2.593 164 F HA 0.563 5.089 4.527 -0.001 0.000 0.320 164 F C 0.769 176.480 175.800 -0.148 0.000 1.060 164 F CA -0.480 57.340 58.000 -0.301 0.000 0.940 164 F CB 2.196 40.950 39.000 -0.408 0.000 1.268 164 F HN 0.427 nan 8.300 nan 0.000 0.475 165 T N 1.819 116.467 114.554 0.157 0.000 2.869 165 T HA 0.666 5.015 4.350 -0.001 0.000 0.295 165 T C -0.403 174.325 174.700 0.046 0.000 0.987 165 T CA -0.321 61.824 62.100 0.076 0.000 1.109 165 T CB 0.798 69.693 68.868 0.045 0.000 0.932 165 T HN 0.707 nan 8.240 nan 0.000 0.518 166 A N 2.311 125.063 122.820 -0.114 0.000 2.393 166 A HA 0.576 4.895 4.320 -0.001 0.000 0.306 166 A C -0.689 176.588 177.584 -0.511 0.000 1.050 166 A CA -0.830 50.980 52.037 -0.379 0.000 0.724 166 A CB 1.257 19.830 19.000 -0.711 0.000 1.248 166 A HN 0.676 nan 8.150 nan 0.000 0.424 167 D N 2.198 122.389 120.400 -0.348 0.000 2.494 167 D HA 0.347 4.986 4.640 -0.001 0.000 0.217 167 D C 0.107 176.281 176.300 -0.210 0.000 1.153 167 D CA -0.333 53.538 54.000 -0.215 0.000 0.954 167 D CB -0.419 40.324 40.800 -0.095 0.000 1.034 167 D HN 0.316 nan 8.370 nan 0.000 0.518 168 F N 1.038 121.006 119.950 0.031 0.000 2.365 168 F HA -0.097 4.430 4.527 -0.001 0.000 0.300 168 F C 2.354 178.161 175.800 0.013 0.000 1.090 168 F CA 0.615 58.627 58.000 0.020 0.000 1.408 168 F CB -0.239 38.778 39.000 0.028 0.000 1.060 168 F HN 0.402 nan 8.300 nan 0.000 0.534 169 Q N 0.120 120.013 119.800 0.156 0.000 2.364 169 Q HA -0.123 4.217 4.340 -0.001 0.000 0.209 169 Q C 0.305 176.340 176.000 0.059 0.000 0.977 169 Q CA 0.919 56.778 55.803 0.093 0.000 0.885 169 Q CB -0.259 28.517 28.738 0.063 0.000 0.941 169 Q HN 0.515 nan 8.270 nan 0.000 0.464 170 Q N 0.309 120.135 119.800 0.044 0.000 2.508 170 Q HA 0.162 4.502 4.340 -0.001 0.000 0.247 170 Q C -1.979 174.038 176.000 0.029 0.000 1.047 170 Q CA -1.679 54.138 55.803 0.023 0.000 0.783 170 Q CB 1.474 30.212 28.738 -0.001 0.000 1.172 170 Q HN 0.019 nan 8.270 nan 0.000 0.515 171 P HA -0.157 nan 4.420 nan 0.000 0.218 171 P C 1.331 178.652 177.300 0.034 0.000 1.152 171 P CA 1.050 64.190 63.100 0.067 0.000 0.826 171 P CB 0.296 32.032 31.700 0.060 0.000 0.790 172 R N 0.787 121.296 120.500 0.014 0.000 2.115 172 R HA -0.134 4.205 4.340 -0.001 0.000 0.230 172 R C 2.183 178.474 176.300 -0.015 0.000 1.111 172 R CA 1.927 58.026 56.100 -0.001 0.000 0.976 172 R CB -2.177 28.120 30.300 -0.004 0.000 0.870 172 R HN 0.346 nan 8.270 nan 0.000 0.445 173 Q N -0.582 119.207 119.800 -0.020 0.000 2.083 173 Q HA 0.004 4.343 4.340 -0.001 0.000 0.198 173 Q C 2.396 178.358 176.000 -0.064 0.000 0.969 173 Q CA 1.401 57.181 55.803 -0.038 0.000 0.838 173 Q CB -0.270 28.445 28.738 -0.037 0.000 0.900 173 Q HN 0.574 nan 8.270 nan 0.000 0.436 174 A N 1.498 124.278 122.820 -0.068 0.000 1.933 174 A HA -0.201 4.118 4.320 -0.001 0.000 0.218 174 A C 2.068 179.592 177.584 -0.099 0.000 1.175 174 A CA 1.612 53.578 52.037 -0.118 0.000 0.628 174 A CB -0.552 18.399 19.000 -0.081 0.000 0.814 174 A HN 0.390 nan 8.150 nan 0.000 0.444 175 K N -0.010 120.365 120.400 -0.040 0.000 2.002 175 K HA -0.206 4.113 4.320 -0.001 0.000 0.209 175 K C 2.207 178.764 176.600 -0.071 0.000 1.048 175 K CA 1.862 58.122 56.287 -0.044 0.000 0.930 175 K CB -0.241 32.250 32.500 -0.014 0.000 0.714 175 K HN 0.433 nan 8.250 nan 0.000 0.438 176 K N 0.697 121.062 120.400 -0.059 0.000 2.057 176 K HA -0.181 4.138 4.320 -0.001 0.000 0.207 176 K C 2.293 178.851 176.600 -0.069 0.000 1.049 176 K CA 1.330 57.584 56.287 -0.055 0.000 0.931 176 K CB -0.217 32.258 32.500 -0.042 0.000 0.714 176 K HN 0.151 nan 8.250 nan 0.000 0.440 177 L N 1.681 122.848 121.223 -0.093 0.000 2.013 177 L HA -0.191 4.148 4.340 -0.001 0.000 0.212 177 L C 1.978 178.765 176.870 -0.138 0.000 1.073 177 L CA 1.732 56.513 54.840 -0.099 0.000 0.753 177 L CB -0.350 41.643 42.059 -0.111 0.000 0.890 177 L HN 0.254 nan 8.230 nan 0.000 0.432 178 I N -0.282 120.093 120.570 -0.324 0.000 2.202 178 I HA -0.264 3.906 4.170 -0.001 0.000 0.242 178 I C 2.079 178.147 176.117 -0.082 0.000 1.091 178 I CA 1.249 62.261 61.300 -0.479 0.000 1.368 178 I CB -0.626 37.005 38.000 -0.616 0.000 1.058 178 I HN 0.373 nan 8.210 nan 0.000 0.410 179 N N 0.873 119.532 118.700 -0.069 0.000 2.188 179 N HA -0.169 4.570 4.740 -0.001 0.000 0.184 179 N C 1.433 176.936 175.510 -0.011 0.000 1.018 179 N CA 1.261 54.296 53.050 -0.026 0.000 0.858 179 N CB -0.458 38.006 38.487 -0.038 0.000 0.989 179 N HN 0.289 nan 8.380 nan 0.000 0.426 180 D N -0.136 120.260 120.400 -0.008 0.000 2.123 180 D HA -0.169 4.470 4.640 -0.001 0.000 0.196 180 D C 1.792 178.115 176.300 0.038 0.000 0.992 180 D CA 0.767 54.767 54.000 0.000 0.000 0.833 180 D CB -0.356 40.442 40.800 -0.004 0.000 0.954 180 D HN 0.330 nan 8.370 nan 0.000 0.455 181 Y N 1.150 121.450 120.300 0.000 0.000 2.145 181 Y HA -0.202 4.348 4.550 -0.001 0.000 0.286 181 Y C 2.154 178.101 175.900 0.080 0.000 1.145 181 Y CA 1.208 59.354 58.100 0.077 0.000 1.148 181 Y CB -0.367 38.259 38.460 0.277 0.000 0.981 181 Y HN -0.176 nan 8.280 nan 0.000 0.507 182 V N 1.124 121.052 119.914 0.023 0.000 2.427 182 V HA -0.256 3.863 4.120 -0.001 0.000 0.248 182 V C 2.553 178.507 176.094 -0.233 0.000 1.051 182 V CA 2.091 64.309 62.300 -0.136 0.000 1.048 182 V CB -0.760 31.056 31.823 -0.012 0.000 0.666 182 V HN 0.336 nan 8.190 nan 0.000 0.456 183 R N 0.746 121.157 120.500 -0.148 0.000 2.091 183 R HA -0.225 4.114 4.340 -0.001 0.000 0.238 183 R C 2.502 178.710 176.300 -0.154 0.000 1.136 183 R CA 2.271 58.285 56.100 -0.143 0.000 0.959 183 R CB -0.261 29.982 30.300 -0.095 0.000 0.856 183 R HN 0.555 nan 8.270 nan 0.000 0.437 184 K N 0.304 120.606 120.400 -0.163 0.000 2.103 184 K HA -0.074 4.245 4.320 -0.001 0.000 0.204 184 K C 1.978 178.474 176.600 -0.174 0.000 1.052 184 K CA 1.059 57.258 56.287 -0.147 0.000 0.945 184 K CB -0.392 32.035 32.500 -0.122 0.000 0.722 184 K HN 0.207 nan 8.250 nan 0.000 0.443 185 Q N 0.169 119.793 119.800 -0.293 0.000 2.083 185 Q HA -0.069 4.270 4.340 -0.001 0.000 0.198 185 Q C 2.171 178.111 176.000 -0.100 0.000 0.969 185 Q CA 2.095 57.759 55.803 -0.231 0.000 0.838 185 Q CB -0.240 28.280 28.738 -0.363 0.000 0.900 185 Q HN 0.808 nan 8.270 nan 0.000 0.436 186 T N -3.034 111.405 114.554 -0.192 0.000 3.169 186 T HA 0.192 4.542 4.350 -0.001 0.000 0.250 186 T C 0.890 175.544 174.700 -0.076 0.000 1.111 186 T CA 0.806 62.850 62.100 -0.094 0.000 1.010 186 T CB -0.243 68.439 68.868 -0.309 0.000 0.984 186 T HN 0.344 nan 8.240 nan 0.000 0.537 187 Q N -0.156 119.602 119.800 -0.070 0.000 2.416 187 Q HA -0.043 4.297 4.340 -0.001 0.000 0.319 187 Q C 1.792 177.734 176.000 -0.096 0.000 1.318 187 Q CA 1.663 57.429 55.803 -0.061 0.000 0.915 187 Q CB -2.826 25.904 28.738 -0.014 0.000 1.184 187 Q HN 2.287 nan 8.270 nan 0.000 0.444 188 G N -1.941 106.781 108.800 -0.130 0.000 2.258 188 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.233 188 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.233 188 G C 1.057 175.845 174.900 -0.187 0.000 1.006 188 G CA 1.104 46.122 45.100 -0.136 0.000 0.620 188 G HN 1.677 nan 8.290 nan 0.000 0.511 189 M N 0.675 120.110 119.600 -0.275 0.000 2.080 189 M HA 0.275 4.755 4.480 -0.001 0.000 0.260 189 M C 1.050 177.146 176.300 -0.341 0.000 1.068 189 M CA 1.764 56.818 55.300 -0.410 0.000 1.109 189 M CB -0.143 31.941 32.600 -0.861 0.000 1.342 189 M HN 0.313 nan 8.290 nan 0.000 0.405 190 I N 0.289 120.671 120.570 -0.313 0.000 2.359 190 I HA 0.282 4.451 4.170 -0.001 0.000 0.284 190 I C 0.955 176.977 176.117 -0.159 0.000 1.018 190 I CA -0.413 60.763 61.300 -0.208 0.000 1.173 190 I CB 1.287 39.172 38.000 -0.192 0.000 1.326 190 I HN 0.138 nan 8.210 nan 0.000 0.462 191 K N 4.687 125.016 120.400 -0.117 0.000 2.284 191 K HA 0.284 4.603 4.320 -0.001 0.000 0.198 191 K C 0.663 177.222 176.600 -0.067 0.000 1.048 191 K CA 0.798 57.030 56.287 -0.093 0.000 0.987 191 K CB 0.176 32.627 32.500 -0.082 0.000 0.800 191 K HN 0.683 nan 8.250 nan 0.000 0.486 192 E N -0.608 119.558 120.200 -0.057 0.000 2.281 192 E HA 0.334 4.684 4.350 -0.001 0.000 0.266 192 E C -0.366 176.220 176.600 -0.024 0.000 0.893 192 E CA -0.405 55.972 56.400 -0.038 0.000 0.798 192 E CB 1.859 31.538 29.700 -0.034 0.000 1.245 192 E HN 0.106 nan 8.360 nan 0.000 0.410 193 L N 3.555 124.775 121.223 -0.005 0.000 2.425 193 L HA 0.323 4.662 4.340 -0.001 0.000 0.215 193 L C -0.325 176.559 176.870 0.024 0.000 1.065 193 L CA 0.772 55.627 54.840 0.025 0.000 0.842 193 L CB 1.305 43.407 42.059 0.071 0.000 1.033 193 L HN 0.300 nan 8.230 nan 0.000 0.474 194 V N -0.781 119.138 119.914 0.008 0.000 2.735 194 V HA 0.509 4.629 4.120 -0.001 0.000 0.310 194 V C 0.066 176.158 176.094 -0.004 0.000 1.061 194 V CA -0.475 61.829 62.300 0.007 0.000 0.913 194 V CB 1.947 33.770 31.823 -0.000 0.000 1.005 194 V HN 0.171 nan 8.190 nan 0.000 0.428 195 S N 1.517 117.217 115.700 -0.000 0.000 2.690 195 S HA 0.365 4.834 4.470 -0.001 0.000 0.285 195 S C -0.524 174.078 174.600 0.004 0.000 1.135 195 S CA -0.608 57.591 58.200 -0.003 0.000 1.020 195 S CB 0.973 64.170 63.200 -0.005 0.000 1.159 195 S HN 0.868 nan 8.310 nan 0.000 0.534 196 D N 1.351 121.754 120.400 0.005 0.000 2.451 196 D HA 0.202 4.842 4.640 -0.001 0.000 0.254 196 D C -0.481 175.830 176.300 0.018 0.000 1.204 196 D CA 0.735 54.745 54.000 0.015 0.000 0.896 196 D CB -0.066 40.740 40.800 0.011 0.000 1.136 196 D HN 0.247 nan 8.370 nan 0.000 0.499 197 L N 2.129 123.375 121.223 0.037 0.000 2.421 197 L HA 0.240 4.580 4.340 -0.001 0.000 0.263 197 L C 0.994 177.873 176.870 0.016 0.000 1.122 197 L CA -0.803 54.048 54.840 0.019 0.000 0.804 197 L CB 0.659 42.736 42.059 0.029 0.000 1.150 197 L HN 0.353 nan 8.230 nan 0.000 0.457 198 D N 1.226 121.612 120.400 -0.024 0.000 2.488 198 D HA -0.067 4.572 4.640 -0.001 0.000 0.238 198 D C 0.733 177.036 176.300 0.005 0.000 1.138 198 D CA 0.290 54.279 54.000 -0.018 0.000 0.873 198 D CB 0.983 41.758 40.800 -0.041 0.000 1.183 198 D HN 0.457 nan 8.370 nan 0.000 0.458 199 K N 2.626 123.046 120.400 0.033 0.000 2.281 199 K HA -0.160 4.159 4.320 -0.001 0.000 0.203 199 K C 1.456 178.094 176.600 0.065 0.000 1.046 199 K CA 0.936 57.264 56.287 0.068 0.000 0.938 199 K CB 0.186 32.717 32.500 0.051 0.000 0.737 199 K HN 0.292 nan 8.250 nan 0.000 0.458 200 R N 0.089 120.599 120.500 0.016 0.000 2.317 200 R HA 0.058 4.397 4.340 -0.001 0.000 0.208 200 R C 0.134 176.408 176.300 -0.044 0.000 0.914 200 R CA 0.076 56.179 56.100 0.005 0.000 1.060 200 R CB 0.276 30.574 30.300 -0.004 0.000 1.015 200 R HN -0.042 nan 8.270 nan 0.000 0.498 201 T N 1.013 115.484 114.554 -0.138 0.000 2.891 201 T HA -0.035 4.314 4.350 -0.001 0.000 0.296 201 T C 1.240 175.742 174.700 -0.329 0.000 1.025 201 T CA 0.511 62.380 62.100 -0.385 0.000 1.149 201 T CB 0.607 68.943 68.868 -0.886 0.000 1.007 201 T HN 0.137 nan 8.240 nan 0.000 0.528 202 L N 1.982 123.068 121.223 -0.229 0.000 2.362 202 L HA 0.433 4.772 4.340 -0.001 0.000 0.204 202 L C 0.904 177.794 176.870 0.034 0.000 1.060 202 L CA 0.453 55.273 54.840 -0.033 0.000 0.827 202 L CB 0.201 42.258 42.059 -0.003 0.000 1.027 202 L HN 0.543 nan 8.230 nan 0.000 0.474 203 M N 0.296 119.846 119.600 -0.083 0.000 2.294 203 M HA 0.376 4.855 4.480 -0.001 0.000 0.280 203 M C -2.147 174.157 176.300 0.006 0.000 1.085 203 M CA -0.362 54.973 55.300 0.058 0.000 0.969 203 M CB 2.315 34.946 32.600 0.052 0.000 1.770 203 M HN -0.313 nan 8.290 nan 0.000 0.485 204 V N 5.082 125.084 119.914 0.147 0.000 2.417 204 V HA 0.458 4.578 4.120 -0.001 0.000 0.291 204 V C -0.708 175.537 176.094 0.252 0.000 1.024 204 V CA -0.793 61.606 62.300 0.166 0.000 0.861 204 V CB 1.616 33.553 31.823 0.190 0.000 0.985 204 V HN 0.752 nan 8.190 nan 0.000 0.436 205 L N 8.021 129.356 121.223 0.186 0.000 2.265 205 L HA 0.689 5.028 4.340 -0.001 0.000 0.288 205 L C -0.139 176.866 176.870 0.224 0.000 1.058 205 L CA 0.141 55.089 54.840 0.179 0.000 0.809 205 L CB 1.401 43.528 42.059 0.113 0.000 1.179 205 L HN 0.580 nan 8.230 nan 0.000 0.429 206 V N 3.243 123.327 119.914 0.282 0.000 2.581 206 V HA 0.702 4.821 4.120 -0.001 0.000 0.303 206 V C -0.698 175.572 176.094 0.294 0.000 1.041 206 V CA -0.620 61.870 62.300 0.316 0.000 0.907 206 V CB 1.643 33.713 31.823 0.412 0.000 0.994 206 V HN 0.977 nan 8.190 nan 0.000 0.442 207 N N 2.570 121.451 118.700 0.303 0.000 2.371 207 N HA 0.460 5.199 4.740 -0.001 0.000 0.280 207 N C -1.962 173.727 175.510 0.300 0.000 1.084 207 N CA -0.314 52.884 53.050 0.246 0.000 0.892 207 N CB 2.942 41.561 38.487 0.221 0.000 1.653 207 N HN 1.013 nan 8.380 nan 0.000 0.480 208 Y N 1.804 122.224 120.300 0.199 0.000 2.581 208 Y HA 0.826 5.375 4.550 -0.001 0.000 0.345 208 Y C -1.418 174.569 175.900 0.145 0.000 1.036 208 Y CA -1.045 57.142 58.100 0.145 0.000 1.042 208 Y CB 1.470 40.037 38.460 0.179 0.000 1.289 208 Y HN 0.412 nan 8.280 nan 0.000 0.471 209 I N 3.331 124.077 120.570 0.293 0.000 2.722 209 I HA 0.540 4.709 4.170 -0.001 0.000 0.292 209 I C -1.986 174.412 176.117 0.469 0.000 1.267 209 I CA -0.867 60.555 61.300 0.203 0.000 1.036 209 I CB 1.988 39.943 38.000 -0.076 0.000 1.281 209 I HN 0.867 nan 8.210 nan 0.000 0.423 210 Y N 5.669 126.207 120.300 0.397 0.000 2.644 210 Y HA 0.855 5.405 4.550 -0.001 0.000 0.338 210 Y C -1.552 174.654 175.900 0.509 0.000 1.119 210 Y CA -1.360 57.017 58.100 0.461 0.000 1.060 210 Y CB 1.309 39.926 38.460 0.261 0.000 1.294 210 Y HN 0.509 nan 8.280 nan 0.000 0.472 211 F N -1.252 118.869 119.950 0.286 0.000 2.686 211 F HA 0.960 5.487 4.527 -0.001 0.000 0.311 211 F C -1.534 174.271 175.800 0.008 0.000 1.128 211 F CA -1.191 56.858 58.000 0.080 0.000 0.946 211 F CB 1.149 40.204 39.000 0.091 0.000 1.336 211 F HN 0.920 nan 8.300 nan 0.000 0.457 212 K N 1.313 121.507 120.400 -0.343 0.000 2.443 212 K HA 1.005 5.324 4.320 -0.001 0.000 0.252 212 K C -1.529 174.791 176.600 -0.466 0.000 0.933 212 K CA -0.358 55.652 56.287 -0.460 0.000 0.792 212 K CB 1.165 33.564 32.500 -0.168 0.000 1.185 212 K HN 2.124 nan 8.250 nan 0.000 0.425 213 A N 1.488 123.939 122.820 -0.615 0.000 2.601 213 A HA 0.823 5.143 4.320 -0.001 0.000 0.291 213 A C -1.466 175.907 177.584 -0.352 0.000 1.075 213 A CA -0.767 50.983 52.037 -0.479 0.000 0.671 213 A CB 1.277 19.774 19.000 -0.840 0.000 1.277 213 A HN 0.535 nan 8.150 nan 0.000 0.417 214 K N 0.398 120.737 120.400 -0.102 0.000 2.270 214 K HA 0.371 4.691 4.320 -0.001 0.000 0.255 214 K C -1.367 175.378 176.600 0.243 0.000 0.936 214 K CA -0.254 56.037 56.287 0.006 0.000 0.809 214 K CB 1.781 34.309 32.500 0.047 0.000 1.131 214 K HN 0.678 nan 8.250 nan 0.000 0.427 215 W N 3.170 124.639 121.300 0.281 0.000 2.223 215 W HA -0.001 4.659 4.660 -0.001 0.000 0.334 215 W C 1.636 178.216 176.519 0.101 0.000 1.334 215 W CA -0.087 57.355 57.345 0.161 0.000 1.246 215 W CB 0.456 29.977 29.460 0.101 0.000 1.184 215 W HN 0.679 nan 8.180 nan 0.000 0.563 216 K N 1.536 122.152 120.400 0.359 0.000 2.059 216 K HA -0.191 4.128 4.320 -0.001 0.000 0.212 216 K C 0.421 177.101 176.600 0.134 0.000 1.050 216 K CA 1.271 57.677 56.287 0.200 0.000 0.927 216 K CB -0.140 32.448 32.500 0.146 0.000 0.714 216 K HN 0.306 nan 8.250 nan 0.000 0.447 217 V N 2.952 122.918 119.914 0.087 0.000 2.357 217 V HA 0.350 4.469 4.120 -0.001 0.000 0.281 217 V C -2.637 173.403 176.094 -0.090 0.000 1.015 217 V CA -2.397 59.884 62.300 -0.033 0.000 0.827 217 V CB 1.451 33.198 31.823 -0.127 0.000 1.018 217 V HN 0.129 nan 8.190 nan 0.000 0.432 218 P HA 0.346 nan 4.420 nan 0.000 0.276 218 P C -0.814 176.450 177.300 -0.060 0.000 1.261 218 P CA -0.245 62.948 63.100 0.155 0.000 0.800 218 P CB 0.845 32.684 31.700 0.232 0.000 1.066 219 F N -0.301 119.688 119.950 0.066 0.000 2.379 219 F HA 0.217 4.743 4.527 -0.001 0.000 0.332 219 F C 1.260 177.090 175.800 0.050 0.000 1.096 219 F CA -0.073 57.942 58.000 0.025 0.000 1.105 219 F CB 0.384 39.392 39.000 0.015 0.000 1.189 219 F HN 0.186 nan 8.300 nan 0.000 0.515 220 D N 4.542 125.066 120.400 0.207 0.000 2.317 220 D HA 0.140 4.780 4.640 -0.001 0.000 0.252 220 D C -1.589 174.796 176.300 0.141 0.000 1.174 220 D CA -2.259 51.823 54.000 0.136 0.000 0.866 220 D CB 1.551 42.403 40.800 0.087 0.000 1.127 220 D HN 0.158 nan 8.370 nan 0.000 0.467 221 P HA -0.090 nan 4.420 nan 0.000 0.225 221 P C 1.554 178.895 177.300 0.069 0.000 1.148 221 P CA 0.600 63.749 63.100 0.081 0.000 0.779 221 P CB 0.356 32.092 31.700 0.059 0.000 0.780 222 L N -0.404 120.858 121.223 0.065 0.000 2.465 222 L HA -0.024 4.316 4.340 -0.001 0.000 0.224 222 L C 1.442 178.350 176.870 0.064 0.000 1.145 222 L CA 0.983 55.855 54.840 0.053 0.000 0.834 222 L CB -0.636 41.446 42.059 0.038 0.000 0.944 222 L HN -0.094 nan 8.230 nan 0.000 0.451 223 D N -1.090 119.364 120.400 0.089 0.000 2.349 223 D HA 0.028 4.667 4.640 -0.001 0.000 0.214 223 D C 0.605 177.019 176.300 0.191 0.000 1.063 223 D CA 0.330 54.396 54.000 0.110 0.000 0.847 223 D CB 0.342 41.215 40.800 0.121 0.000 0.933 223 D HN 0.094 nan 8.370 nan 0.000 0.513 224 T N 1.802 116.444 114.554 0.146 0.000 2.794 224 T HA 0.359 4.708 4.350 -0.001 0.000 0.296 224 T C -0.022 174.776 174.700 0.163 0.000 0.949 224 T CA -0.231 61.931 62.100 0.103 0.000 1.101 224 T CB 0.098 68.975 68.868 0.013 0.000 0.905 224 T HN 0.011 nan 8.240 nan 0.000 0.516 225 F N -0.045 119.856 119.950 -0.080 0.000 2.613 225 F HA 0.657 5.183 4.527 -0.001 0.000 0.310 225 F C -0.578 175.184 175.800 -0.063 0.000 1.085 225 F CA -1.759 56.200 58.000 -0.069 0.000 0.945 225 F CB 1.150 40.099 39.000 -0.084 0.000 1.298 225 F HN 0.162 nan 8.300 nan 0.000 0.455 226 K N 2.040 122.403 120.400 -0.062 0.000 2.412 226 K HA 0.457 4.777 4.320 -0.001 0.000 0.281 226 K C -0.408 176.084 176.600 -0.180 0.000 1.027 226 K CA 0.069 56.276 56.287 -0.133 0.000 0.989 226 K CB 0.888 33.378 32.500 -0.018 0.000 0.935 226 K HN 0.721 nan 8.250 nan 0.000 0.475 227 S N 1.690 117.230 115.700 -0.267 0.000 2.550 227 S HA 0.102 4.571 4.470 -0.001 0.000 0.270 227 S C -1.516 173.011 174.600 -0.121 0.000 1.145 227 S CA -0.902 57.188 58.200 -0.184 0.000 0.852 227 S CB 1.463 64.433 63.200 -0.383 0.000 1.119 227 S HN 0.637 nan 8.310 nan 0.000 0.465 228 E N 1.841 121.964 120.200 -0.128 0.000 2.324 228 E HA 0.273 4.622 4.350 -0.001 0.000 0.271 228 E C -1.317 175.126 176.600 -0.262 0.000 1.028 228 E CA -0.191 56.062 56.400 -0.245 0.000 0.890 228 E CB 0.444 29.877 29.700 -0.445 0.000 1.004 228 E HN 0.440 nan 8.360 nan 0.000 0.431 229 F N 5.032 124.818 119.950 -0.273 0.000 2.415 229 F HA 0.257 4.784 4.527 -0.001 0.000 0.348 229 F C -0.982 174.700 175.800 -0.196 0.000 1.119 229 F CA -0.694 57.218 58.000 -0.147 0.000 1.069 229 F CB 0.588 39.578 39.000 -0.016 0.000 1.124 229 F HN 0.459 nan 8.300 nan 0.000 0.472 230 Y N 6.502 126.624 120.300 -0.296 0.000 2.636 230 Y HA 0.229 4.778 4.550 -0.001 0.000 0.334 230 Y C 1.585 177.461 175.900 -0.040 0.000 1.286 230 Y CA -0.215 57.807 58.100 -0.129 0.000 1.688 230 Y CB -0.182 38.187 38.460 -0.152 0.000 1.662 230 Y HN 0.898 nan 8.280 nan 0.000 0.465 231 C N 0.685 120.150 119.300 0.275 0.000 2.539 231 C HA 0.440 4.900 4.460 -0.001 0.000 0.268 231 C C 2.145 177.249 174.990 0.189 0.000 1.395 231 C CA 0.821 60.031 59.018 0.320 0.000 1.757 231 C CB -0.875 27.054 27.740 0.315 0.000 1.851 231 C HN 0.967 nan 8.230 nan 0.000 0.545 232 G N -0.886 108.010 108.800 0.160 0.000 2.136 232 G HA2 0.314 4.273 3.960 -0.001 0.000 0.242 232 G HA3 0.314 4.273 3.960 -0.001 0.000 0.242 232 G C 0.235 175.189 174.900 0.091 0.000 0.989 232 G CA 1.252 46.422 45.100 0.117 0.000 0.682 232 G HN 1.424 nan 8.290 nan 0.000 0.522 233 K N -0.907 119.548 120.400 0.090 0.000 2.127 233 K HA 0.897 5.216 4.320 -0.001 0.000 0.240 233 K C 1.627 178.261 176.600 0.055 0.000 1.024 233 K CA 1.205 57.531 56.287 0.065 0.000 0.918 233 K CB -0.262 32.273 32.500 0.057 0.000 1.108 233 K HN 1.423 nan 8.250 nan 0.000 0.485 234 R N -0.288 120.237 120.500 0.042 0.000 2.081 234 R HA 0.124 4.464 4.340 -0.001 0.000 0.235 234 R C 1.803 178.123 176.300 0.034 0.000 1.131 234 R CA 2.417 58.539 56.100 0.035 0.000 0.960 234 R CB -1.358 28.958 30.300 0.027 0.000 0.856 234 R HN 1.277 nan 8.270 nan 0.000 0.436 235 R N 1.294 121.813 120.500 0.030 0.000 2.664 235 R HA 0.596 4.935 4.340 -0.001 0.000 0.286 235 R C -2.572 173.743 176.300 0.025 0.000 0.967 235 R CA -1.976 54.139 56.100 0.025 0.000 0.933 235 R CB -0.251 30.059 30.300 0.017 0.000 1.146 235 R HN 0.375 nan 8.270 nan 0.000 0.468 236 P HA 0.087 nan 4.420 nan 0.000 0.264 236 P C -0.840 176.456 177.300 -0.005 0.000 1.179 236 P CA -0.208 62.890 63.100 -0.003 0.000 0.763 236 P CB 0.628 32.320 31.700 -0.014 0.000 0.806 237 V N 5.043 124.952 119.914 -0.009 0.000 2.347 237 V HA 0.297 4.417 4.120 -0.001 0.000 0.280 237 V C 0.227 176.316 176.094 -0.008 0.000 1.021 237 V CA -0.494 61.812 62.300 0.010 0.000 0.847 237 V CB 1.067 32.927 31.823 0.061 0.000 0.990 237 V HN 0.352 nan 8.190 nan 0.000 0.444 238 I N 6.476 127.034 120.570 -0.020 0.000 2.354 238 I HA 0.616 4.786 4.170 -0.001 0.000 0.292 238 I C -0.011 176.083 176.117 -0.039 0.000 0.989 238 I CA -0.478 60.800 61.300 -0.037 0.000 1.188 238 I CB 1.661 39.639 38.000 -0.036 0.000 1.342 238 I HN 0.501 nan 8.210 nan 0.000 0.457 239 V N 4.467 124.349 119.914 -0.055 0.000 3.040 239 V HA 0.701 4.820 4.120 -0.001 0.000 0.312 239 V C -2.722 173.301 176.094 -0.119 0.000 1.115 239 V CA -2.313 59.949 62.300 -0.064 0.000 0.998 239 V CB 2.020 33.820 31.823 -0.039 0.000 1.042 239 V HN 0.539 nan 8.190 nan 0.000 0.433 240 P HA 0.292 nan 4.420 nan 0.000 0.270 240 P C -0.881 176.295 177.300 -0.207 0.000 1.242 240 P CA 0.109 63.119 63.100 -0.151 0.000 0.768 240 P CB 0.877 32.524 31.700 -0.087 0.000 0.820 241 M N 5.415 124.771 119.600 -0.406 0.000 2.114 241 M HA 0.345 4.824 4.480 -0.001 0.000 0.332 241 M C -0.390 175.661 176.300 -0.414 0.000 1.014 241 M CA -0.654 54.362 55.300 -0.473 0.000 0.956 241 M CB 0.756 32.865 32.600 -0.818 0.000 1.551 241 M HN 0.215 nan 8.290 nan 0.000 0.427 242 M N 2.821 122.240 119.600 -0.301 0.000 2.247 242 M HA 0.547 5.026 4.480 -0.001 0.000 0.326 242 M C -0.108 176.166 176.300 -0.044 0.000 1.134 242 M CA -0.294 54.841 55.300 -0.275 0.000 1.136 242 M CB 1.218 33.322 32.600 -0.827 0.000 1.454 242 M HN 0.812 nan 8.290 nan 0.000 0.467 243 S N 2.251 118.111 115.700 0.267 0.000 2.537 243 S HA 0.852 5.321 4.470 -0.001 0.000 0.270 243 S C -0.880 173.965 174.600 0.408 0.000 1.142 243 S CA -1.119 57.309 58.200 0.380 0.000 0.870 243 S CB 1.853 65.148 63.200 0.157 0.000 1.112 243 S HN 0.830 nan 8.310 nan 0.000 0.466 244 M N 0.337 120.109 119.600 0.286 0.000 2.683 244 M HA 0.779 5.258 4.480 -0.001 0.000 0.274 244 M C -1.545 174.792 176.300 0.061 0.000 1.272 244 M CA -0.712 54.620 55.300 0.054 0.000 0.833 244 M CB 1.908 34.358 32.600 -0.249 0.000 1.708 244 M HN 0.626 nan 8.290 nan 0.000 0.463 245 E N -0.305 119.895 120.200 -0.000 0.000 2.392 245 E HA 0.338 4.687 4.350 -0.001 0.000 0.269 245 E C -1.390 175.185 176.600 -0.042 0.000 0.924 245 E CA -0.857 55.543 56.400 0.001 0.000 0.784 245 E CB 1.411 31.121 29.700 0.016 0.000 1.292 245 E HN 0.833 nan 8.360 nan 0.000 0.447 246 D N 1.095 121.470 120.400 -0.042 0.000 2.689 246 D HA -0.193 4.446 4.640 -0.001 0.000 0.237 246 D C -0.776 175.482 176.300 -0.071 0.000 1.148 246 D CA 0.668 54.637 54.000 -0.053 0.000 0.656 246 D CB -1.078 39.698 40.800 -0.041 0.000 1.050 246 D HN 0.121 nan 8.370 nan 0.000 0.426 247 L N 0.391 121.562 121.223 -0.088 0.000 2.276 247 L HA 0.362 4.701 4.340 -0.001 0.000 0.286 247 L C 0.046 176.866 176.870 -0.083 0.000 1.061 247 L CA 0.145 54.920 54.840 -0.108 0.000 0.807 247 L CB 1.527 43.495 42.059 -0.152 0.000 1.177 247 L HN -0.054 nan 8.230 nan 0.000 0.429 248 T N 4.129 118.644 114.554 -0.065 0.000 2.744 248 T HA 0.578 4.927 4.350 -0.001 0.000 0.291 248 T C -0.192 174.492 174.700 -0.026 0.000 0.957 248 T CA -0.212 61.863 62.100 -0.041 0.000 1.002 248 T CB 0.755 69.606 68.868 -0.028 0.000 0.919 248 T HN 0.787 nan 8.240 nan 0.000 0.468 249 T N 3.709 118.262 114.554 -0.001 0.000 2.830 249 T HA 0.455 4.804 4.350 -0.001 0.000 0.322 249 T C -2.949 171.804 174.700 0.088 0.000 1.501 249 T CA -1.417 60.700 62.100 0.028 0.000 1.036 249 T CB 1.545 70.411 68.868 -0.003 0.000 1.379 249 T HN 0.131 nan 8.240 nan 0.000 0.493 250 P HA 0.320 nan 4.420 nan 0.000 0.267 250 P C -1.804 175.631 177.300 0.226 0.000 1.205 250 P CA 0.182 63.371 63.100 0.149 0.000 0.765 250 P CB 0.019 31.792 31.700 0.121 0.000 0.828 251 Y N 4.397 124.754 120.300 0.095 0.000 2.513 251 Y HA 0.678 5.228 4.550 -0.001 0.000 0.340 251 Y C -2.059 173.960 175.900 0.199 0.000 1.055 251 Y CA -1.306 56.858 58.100 0.107 0.000 1.020 251 Y CB 1.412 39.905 38.460 0.055 0.000 1.301 251 Y HN 0.263 nan 8.280 nan 0.000 0.453 252 F N 6.225 125.759 119.950 -0.693 0.000 2.588 252 F HA 0.548 5.075 4.527 -0.001 0.000 0.318 252 F C -1.710 173.671 175.800 -0.698 0.000 1.155 252 F CA -0.902 56.788 58.000 -0.518 0.000 0.967 252 F CB 1.183 40.072 39.000 -0.184 0.000 1.236 252 F HN 0.556 nan 8.300 nan 0.000 0.455 253 R N 4.267 124.085 120.500 -1.136 0.000 2.196 253 R HA 0.280 4.619 4.340 -0.001 0.000 0.340 253 R C -1.241 174.316 176.300 -1.239 0.000 1.043 253 R CA -0.192 55.361 56.100 -0.911 0.000 0.883 253 R CB 0.204 30.265 30.300 -0.397 0.000 1.078 253 R HN 0.571 nan 8.270 nan 0.000 0.462 254 D N 3.581 123.464 120.400 -0.862 0.000 2.411 254 D HA 0.071 4.710 4.640 -0.001 0.000 0.225 254 D C 0.004 176.183 176.300 -0.201 0.000 1.156 254 D CA -0.107 53.611 54.000 -0.470 0.000 0.874 254 D CB 1.013 41.828 40.800 0.026 0.000 1.034 254 D HN 0.512 nan 8.370 nan 0.000 0.502 255 E N 1.916 122.025 120.200 -0.153 0.000 2.158 255 E HA -0.098 4.251 4.350 -0.001 0.000 0.191 255 E C 1.535 178.126 176.600 -0.014 0.000 0.982 255 E CA 0.580 56.935 56.400 -0.075 0.000 0.823 255 E CB 0.281 29.948 29.700 -0.054 0.000 0.766 255 E HN 0.523 nan 8.360 nan 0.000 0.468 256 E N 0.348 120.565 120.200 0.028 0.000 2.107 256 E HA -0.016 4.333 4.350 -0.001 0.000 0.191 256 E C 2.156 178.787 176.600 0.051 0.000 0.982 256 E CA 0.491 56.917 56.400 0.043 0.000 0.809 256 E CB -0.174 29.563 29.700 0.062 0.000 0.756 256 E HN 0.294 nan 8.360 nan 0.000 0.459 257 L N 0.068 121.341 121.223 0.083 0.000 2.640 257 L HA 0.248 4.587 4.340 -0.001 0.000 0.230 257 L C 0.275 177.187 176.870 0.069 0.000 1.123 257 L CA -0.040 54.863 54.840 0.105 0.000 0.900 257 L CB 0.208 42.398 42.059 0.218 0.000 1.146 257 L HN 0.087 nan 8.230 nan 0.000 0.484 258 S N 0.459 116.169 115.700 0.017 0.000 3.711 258 S HA -0.166 4.304 4.470 -0.001 0.000 0.374 258 S C -0.075 174.506 174.600 -0.032 0.000 0.969 258 S CA 0.646 58.834 58.200 -0.020 0.000 1.198 258 S CB -1.806 61.389 63.200 -0.008 0.000 0.903 258 S HN 0.663 nan 8.310 nan 0.000 0.493 259 C N -0.989 118.270 119.300 -0.069 0.000 3.086 259 C HA 0.845 5.305 4.460 -0.001 0.000 0.311 259 C C 0.005 174.850 174.990 -0.243 0.000 1.260 259 C CA -0.696 58.253 59.018 -0.115 0.000 1.426 259 C CB 1.582 29.288 27.740 -0.056 0.000 1.826 259 C HN 0.429 nan 8.230 nan 0.000 0.474 260 T N 2.159 116.558 114.554 -0.258 0.000 2.794 260 T HA 0.633 4.983 4.350 -0.001 0.000 0.280 260 T C -0.349 174.164 174.700 -0.312 0.000 0.987 260 T CA -0.249 61.649 62.100 -0.336 0.000 0.993 260 T CB 1.339 70.055 68.868 -0.253 0.000 0.939 260 T HN 0.751 nan 8.240 nan 0.000 0.449 261 V N 4.141 123.813 119.914 -0.404 0.000 2.448 261 V HA 0.586 4.706 4.120 -0.001 0.000 0.295 261 V C -0.395 175.642 176.094 -0.096 0.000 1.025 261 V CA -0.700 61.438 62.300 -0.270 0.000 0.859 261 V CB 1.735 33.313 31.823 -0.408 0.000 0.988 261 V HN 0.678 nan 8.190 nan 0.000 0.431 262 V N 3.967 123.968 119.914 0.146 0.000 2.577 262 V HA 0.450 4.569 4.120 -0.001 0.000 0.303 262 V C -0.259 176.000 176.094 0.275 0.000 1.042 262 V CA -0.648 61.794 62.300 0.236 0.000 0.872 262 V CB 1.997 34.013 31.823 0.321 0.000 0.998 262 V HN 0.957 nan 8.190 nan 0.000 0.423 263 E N 4.754 125.085 120.200 0.218 0.000 2.134 263 E HA 0.541 4.890 4.350 -0.001 0.000 0.278 263 E C -1.436 175.265 176.600 0.169 0.000 0.959 263 E CA -0.572 55.966 56.400 0.229 0.000 0.783 263 E CB 1.223 31.035 29.700 0.185 0.000 1.095 263 E HN 0.616 nan 8.360 nan 0.000 0.399 264 L N 5.133 126.478 121.223 0.204 0.000 2.280 264 L HA 0.397 4.736 4.340 -0.001 0.000 0.287 264 L C 0.085 177.027 176.870 0.119 0.000 1.023 264 L CA -0.696 54.158 54.840 0.024 0.000 0.819 264 L CB 1.242 43.108 42.059 -0.323 0.000 1.212 264 L HN 0.415 nan 8.230 nan 0.000 0.420 265 K N 2.731 123.189 120.400 0.098 0.000 2.218 265 K HA 0.367 4.686 4.320 -0.001 0.000 0.276 265 K C -1.003 175.701 176.600 0.173 0.000 1.022 265 K CA -0.411 55.959 56.287 0.139 0.000 0.946 265 K CB 0.958 33.542 32.500 0.140 0.000 1.000 265 K HN 0.216 nan 8.250 nan 0.000 0.468 266 Y N -0.179 120.332 120.300 0.351 0.000 2.392 266 Y HA 0.002 4.551 4.550 -0.001 0.000 0.323 266 Y C 2.096 178.106 175.900 0.183 0.000 1.291 266 Y CA -0.433 57.821 58.100 0.257 0.000 1.345 266 Y CB 0.907 39.463 38.460 0.161 0.000 1.320 266 Y HN 0.753 nan 8.280 nan 0.000 0.518 267 T N -2.459 112.288 114.554 0.322 0.000 2.867 267 T HA 0.075 4.425 4.350 -0.001 0.000 0.268 267 T C 1.052 175.853 174.700 0.168 0.000 1.057 267 T CA 0.790 63.011 62.100 0.200 0.000 1.136 267 T CB -0.641 68.318 68.868 0.151 0.000 0.874 267 T HN 0.713 nan 8.240 nan 0.000 0.466 268 G N 1.075 109.981 108.800 0.178 0.000 2.574 268 G HA2 0.341 4.300 3.960 -0.001 0.000 0.248 268 G HA3 0.341 4.300 3.960 -0.001 0.000 0.248 268 G C -0.034 174.964 174.900 0.164 0.000 1.422 268 G CA -0.848 44.334 45.100 0.137 0.000 1.051 268 G HN 0.295 nan 8.290 nan 0.000 0.560 269 N N 1.305 120.085 118.700 0.133 0.000 3.111 269 N HA 0.424 5.163 4.740 -0.001 0.000 0.302 269 N C -0.146 175.467 175.510 0.172 0.000 1.317 269 N CA 0.215 53.347 53.050 0.136 0.000 1.151 269 N CB 0.356 38.901 38.487 0.097 0.000 1.456 269 N HN 0.638 nan 8.380 nan 0.000 0.547 270 A N -0.221 122.752 122.820 0.255 0.000 2.594 270 A HA 0.748 5.068 4.320 -0.001 0.000 0.295 270 A C -0.449 177.440 177.584 0.508 0.000 1.071 270 A CA -0.612 51.630 52.037 0.341 0.000 0.685 270 A CB 1.273 20.436 19.000 0.273 0.000 1.285 270 A HN 0.206 nan 8.150 nan 0.000 0.405 271 S N -0.203 115.776 115.700 0.465 0.000 2.651 271 S HA 0.896 5.366 4.470 -0.001 0.000 0.279 271 S C -0.460 174.364 174.600 0.374 0.000 1.148 271 S CA -0.172 58.252 58.200 0.373 0.000 0.837 271 S CB 1.702 65.071 63.200 0.281 0.000 1.138 271 S HN 2.269 nan 8.310 nan 0.000 0.478 272 A N 0.887 123.869 122.820 0.270 0.000 2.303 272 A HA 0.735 5.055 4.320 -0.001 0.000 0.320 272 A C -1.072 176.603 177.584 0.152 0.000 1.192 272 A CA -0.589 51.552 52.037 0.174 0.000 0.821 272 A CB 0.632 19.760 19.000 0.213 0.000 1.188 272 A HN 0.847 nan 8.150 nan 0.000 0.492 273 L N 3.226 124.517 121.223 0.113 0.000 2.255 273 L HA 0.624 4.963 4.340 -0.001 0.000 0.289 273 L C -1.385 175.515 176.870 0.050 0.000 1.046 273 L CA -0.175 54.795 54.840 0.218 0.000 0.816 273 L CB -0.136 42.197 42.059 0.457 0.000 1.197 273 L HN 0.547 nan 8.230 nan 0.000 0.427 274 F N 5.725 125.777 119.950 0.171 0.000 2.427 274 F HA 0.540 5.066 4.527 -0.001 0.000 0.346 274 F C -0.069 175.874 175.800 0.239 0.000 1.120 274 F CA -0.403 57.719 58.000 0.203 0.000 1.033 274 F CB 1.274 40.241 39.000 -0.056 0.000 1.126 274 F HN 0.210 nan 8.300 nan 0.000 0.462 275 I N 4.766 125.594 120.570 0.430 0.000 2.410 275 I HA 0.284 4.454 4.170 -0.001 0.000 0.286 275 I C -1.149 175.159 176.117 0.319 0.000 1.009 275 I CA -0.459 60.930 61.300 0.148 0.000 1.111 275 I CB 1.670 39.596 38.000 -0.125 0.000 1.262 275 I HN 0.339 nan 8.210 nan 0.000 0.443 276 L N 9.925 131.231 121.223 0.139 0.000 2.301 276 L HA 0.660 4.999 4.340 -0.001 0.000 0.278 276 L C -2.507 174.342 176.870 -0.035 0.000 1.022 276 L CA -1.882 52.975 54.840 0.028 0.000 0.854 276 L CB 0.646 42.427 42.059 -0.464 0.000 1.226 276 L HN 0.257 nan 8.230 nan 0.000 0.429 277 P HA 0.122 nan 4.420 nan 0.000 0.271 277 P C -0.889 176.403 177.300 -0.014 0.000 1.216 277 P CA -0.190 62.928 63.100 0.028 0.000 0.776 277 P CB 0.461 32.214 31.700 0.088 0.000 0.881 278 D N 1.192 121.571 120.400 -0.036 0.000 2.390 278 D HA -0.026 4.613 4.640 -0.001 0.000 0.236 278 D C 0.570 176.850 176.300 -0.033 0.000 1.189 278 D CA 0.313 54.282 54.000 -0.052 0.000 0.887 278 D CB 0.185 40.954 40.800 -0.052 0.000 1.198 278 D HN 0.322 nan 8.370 nan 0.000 0.444 279 Q N 0.025 119.793 119.800 -0.053 0.000 2.269 279 Q HA 0.238 4.578 4.340 -0.001 0.000 0.300 279 Q C 0.980 176.965 176.000 -0.025 0.000 1.070 279 Q CA 1.130 56.902 55.803 -0.051 0.000 0.957 279 Q CB -0.023 28.662 28.738 -0.088 0.000 1.131 279 Q HN 0.674 nan 8.270 nan 0.000 0.377 280 G N 4.102 112.900 108.800 -0.004 0.000 2.176 280 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.253 280 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.253 280 G C 0.490 175.405 174.900 0.026 0.000 0.979 280 G CA 0.316 45.422 45.100 0.010 0.000 0.641 280 G HN 0.567 nan 8.290 nan 0.000 0.530 281 R N -0.708 119.811 120.500 0.031 0.000 2.546 281 R HA 0.431 4.770 4.340 -0.001 0.000 0.320 281 R C 1.892 178.236 176.300 0.073 0.000 1.021 281 R CA 0.356 56.482 56.100 0.044 0.000 1.088 281 R CB -0.390 29.929 30.300 0.031 0.000 1.278 281 R HN 0.507 nan 8.270 nan 0.000 0.557 282 M N 1.161 120.814 119.600 0.088 0.000 2.065 282 M HA -0.156 4.324 4.480 -0.001 0.000 0.259 282 M C 1.779 178.157 176.300 0.130 0.000 1.069 282 M CA 1.987 57.361 55.300 0.124 0.000 1.110 282 M CB -0.160 32.522 32.600 0.136 0.000 1.328 282 M HN 0.075 nan 8.290 nan 0.000 0.405 283 Q N -0.615 119.248 119.800 0.105 0.000 2.135 283 Q HA -0.274 4.066 4.340 -0.001 0.000 0.204 283 Q C 2.227 178.281 176.000 0.091 0.000 0.981 283 Q CA 2.014 57.876 55.803 0.099 0.000 0.856 283 Q CB -0.436 28.346 28.738 0.074 0.000 0.902 283 Q HN 0.749 nan 8.270 nan 0.000 0.425 284 Q N 0.449 120.296 119.800 0.078 0.000 2.061 284 Q HA -0.170 4.169 4.340 -0.001 0.000 0.204 284 Q C 2.070 178.123 176.000 0.089 0.000 0.984 284 Q CA 1.574 57.419 55.803 0.069 0.000 0.846 284 Q CB 0.119 28.891 28.738 0.057 0.000 0.902 284 Q HN 0.236 nan 8.270 nan 0.000 0.421 285 V N 1.031 121.018 119.914 0.121 0.000 2.358 285 V HA -0.228 3.892 4.120 -0.001 0.000 0.246 285 V C 1.989 178.172 176.094 0.148 0.000 1.047 285 V CA 2.093 64.494 62.300 0.169 0.000 1.035 285 V CB -0.552 31.402 31.823 0.219 0.000 0.658 285 V HN 0.393 nan 8.190 nan 0.000 0.452 286 E N 0.382 120.678 120.200 0.158 0.000 2.110 286 E HA -0.197 4.153 4.350 -0.001 0.000 0.193 286 E C 2.280 178.954 176.600 0.122 0.000 0.988 286 E CA 1.238 57.749 56.400 0.184 0.000 0.804 286 E CB -0.339 29.525 29.700 0.272 0.000 0.745 286 E HN 0.595 nan 8.360 nan 0.000 0.458 287 A N 1.070 123.943 122.820 0.087 0.000 2.076 287 A HA -0.147 4.173 4.320 -0.001 0.000 0.220 287 A C 2.045 179.628 177.584 -0.001 0.000 1.160 287 A CA 1.696 53.761 52.037 0.047 0.000 0.653 287 A CB -0.215 18.809 19.000 0.040 0.000 0.801 287 A HN 0.266 nan 8.150 nan 0.000 0.455 288 S N -1.359 114.324 115.700 -0.029 0.000 2.664 288 S HA 0.418 4.887 4.470 -0.001 0.000 0.245 288 S C 0.011 174.459 174.600 -0.254 0.000 1.019 288 S CA -0.481 57.649 58.200 -0.116 0.000 0.996 288 S CB -0.376 62.764 63.200 -0.100 0.000 0.878 288 S HN 0.274 nan 8.310 nan 0.000 0.493 289 L N 3.770 124.850 121.223 -0.237 0.000 2.536 289 L HA 0.322 4.662 4.340 -0.001 0.000 0.282 289 L C 0.266 176.670 176.870 -0.777 0.000 1.147 289 L CA 0.173 54.712 54.840 -0.502 0.000 0.936 289 L CB -0.009 41.886 42.059 -0.272 0.000 1.279 289 L HN 0.619 nan 8.230 nan 0.000 0.461 290 Q N 3.696 122.895 119.800 -1.001 0.000 2.590 290 Q HA 0.362 4.701 4.340 -0.001 0.000 0.295 290 Q C -2.782 172.820 176.000 -0.664 0.000 0.973 290 Q CA -1.732 53.620 55.803 -0.752 0.000 0.768 290 Q CB 1.749 30.298 28.738 -0.315 0.000 1.479 290 Q HN 0.021 nan 8.270 nan 0.000 0.419 291 P HA -0.170 nan 4.420 nan 0.000 0.217 291 P C 1.295 178.514 177.300 -0.136 0.000 1.148 291 P CA 3.007 66.099 63.100 -0.013 0.000 0.828 291 P CB -0.016 31.732 31.700 0.080 0.000 0.783 292 E N -0.642 119.445 120.200 -0.188 0.000 2.072 292 E HA -0.163 4.186 4.350 -0.001 0.000 0.191 292 E C 1.997 178.427 176.600 -0.283 0.000 0.985 292 E CA 1.980 58.268 56.400 -0.187 0.000 0.801 292 E CB -2.073 27.535 29.700 -0.152 0.000 0.750 292 E HN 0.233 nan 8.360 nan 0.000 0.452 293 T N 0.635 114.930 114.554 -0.431 0.000 2.708 293 T HA -0.095 4.255 4.350 -0.001 0.000 0.266 293 T C 2.024 176.221 174.700 -0.839 0.000 1.037 293 T CA 1.319 62.998 62.100 -0.700 0.000 1.146 293 T CB -0.365 67.981 68.868 -0.870 0.000 0.865 293 T HN 0.284 nan 8.240 nan 0.000 0.435 294 L N 1.429 122.301 121.223 -0.585 0.000 2.042 294 L HA -0.029 4.310 4.340 -0.001 0.000 0.210 294 L C 2.466 179.277 176.870 -0.098 0.000 1.076 294 L CA 1.797 56.506 54.840 -0.219 0.000 0.749 294 L CB -0.589 41.515 42.059 0.076 0.000 0.893 294 L HN 0.019 nan 8.230 nan 0.000 0.432 295 R N 0.138 120.556 120.500 -0.136 0.000 2.083 295 R HA -0.219 4.120 4.340 -0.001 0.000 0.237 295 R C 2.439 178.672 176.300 -0.111 0.000 1.137 295 R CA 2.130 58.166 56.100 -0.106 0.000 0.951 295 R CB -0.507 29.734 30.300 -0.100 0.000 0.851 295 R HN 0.461 nan 8.270 nan 0.000 0.434 296 K N -0.827 119.474 120.400 -0.166 0.000 2.032 296 K HA -0.192 4.128 4.320 -0.001 0.000 0.209 296 K C 1.778 178.326 176.600 -0.087 0.000 1.048 296 K CA 1.727 57.923 56.287 -0.152 0.000 0.927 296 K CB -0.297 32.099 32.500 -0.174 0.000 0.712 296 K HN 0.214 nan 8.250 nan 0.000 0.441 297 W N 1.402 122.642 121.300 -0.100 0.000 2.333 297 W HA -0.146 4.513 4.660 -0.001 0.000 0.316 297 W C 2.123 178.559 176.519 -0.138 0.000 1.215 297 W CA 1.058 58.364 57.345 -0.065 0.000 1.278 297 W CB -0.865 28.640 29.460 0.076 0.000 1.154 297 W HN 0.166 nan 8.180 nan 0.000 0.486 298 K N -0.368 120.111 120.400 0.131 0.000 2.057 298 K HA -0.170 4.150 4.320 -0.001 0.000 0.207 298 K C 1.613 178.184 176.600 -0.049 0.000 1.049 298 K CA 1.561 57.857 56.287 0.015 0.000 0.931 298 K CB -0.388 32.078 32.500 -0.057 0.000 0.714 298 K HN -0.004 nan 8.250 nan 0.000 0.440 299 N N 0.026 118.673 118.700 -0.087 0.000 2.381 299 N HA -0.054 4.685 4.740 -0.001 0.000 0.182 299 N C 1.169 176.572 175.510 -0.179 0.000 1.025 299 N CA 0.887 53.870 53.050 -0.112 0.000 0.888 299 N CB 0.148 38.571 38.487 -0.107 0.000 0.965 299 N HN -0.007 nan 8.380 nan 0.000 0.438 300 S N -0.067 115.438 115.700 -0.325 0.000 2.517 300 S HA 0.237 4.707 4.470 -0.001 0.000 0.214 300 S C 0.660 175.041 174.600 -0.366 0.000 0.991 300 S CA -0.310 57.534 58.200 -0.594 0.000 0.906 300 S CB 0.409 62.635 63.200 -1.625 0.000 0.789 300 S HN 0.180 nan 8.310 nan 0.000 0.513 301 L N 2.313 123.451 121.223 -0.142 0.000 2.490 301 L HA 0.152 4.492 4.340 -0.001 0.000 0.274 301 L C 0.187 177.093 176.870 0.061 0.000 1.201 301 L CA 0.526 55.390 54.840 0.039 0.000 0.869 301 L CB 0.225 42.324 42.059 0.066 0.000 1.123 301 L HN 0.021 nan 8.230 nan 0.000 0.484 302 K N 3.551 124.033 120.400 0.137 0.000 2.464 302 K HA 0.433 4.753 4.320 -0.001 0.000 0.253 302 K C -2.577 174.106 176.600 0.138 0.000 0.933 302 K CA -1.929 54.431 56.287 0.121 0.000 0.801 302 K CB 2.051 34.630 32.500 0.132 0.000 1.271 302 K HN 0.183 nan 8.250 nan 0.000 0.430 303 P HA 0.055 nan 4.420 nan 0.000 0.264 303 P C -1.057 176.281 177.300 0.062 0.000 1.193 303 P CA -0.002 63.142 63.100 0.072 0.000 0.763 303 P CB 0.567 32.294 31.700 0.045 0.000 0.810 304 R N 3.276 123.800 120.500 0.040 0.000 2.626 304 R HA 0.607 4.946 4.340 -0.001 0.000 0.274 304 R C -1.183 175.066 176.300 -0.085 0.000 1.031 304 R CA -0.917 55.163 56.100 -0.035 0.000 0.898 304 R CB 1.081 31.332 30.300 -0.082 0.000 1.222 304 R HN 0.345 nan 8.270 nan 0.000 0.455 305 M N 5.193 124.728 119.600 -0.109 0.000 2.143 305 M HA 0.433 4.912 4.480 -0.001 0.000 0.348 305 M C -1.344 174.857 176.300 -0.164 0.000 1.375 305 M CA 0.330 55.565 55.300 -0.108 0.000 1.124 305 M CB 0.401 32.953 32.600 -0.080 0.000 1.669 305 M HN 0.565 nan 8.290 nan 0.000 0.469 306 I N 5.728 126.210 120.570 -0.147 0.000 2.330 306 I HA 0.189 4.359 4.170 -0.001 0.000 0.289 306 I C 0.323 176.378 176.117 -0.104 0.000 1.001 306 I CA -0.496 60.708 61.300 -0.160 0.000 1.193 306 I CB 1.340 39.264 38.000 -0.127 0.000 1.345 306 I HN 0.726 nan 8.210 nan 0.000 0.461 307 D N 4.813 125.152 120.400 -0.101 0.000 2.183 307 D HA -0.025 4.614 4.640 -0.001 0.000 0.203 307 D C 0.114 176.401 176.300 -0.021 0.000 0.969 307 D CA 1.333 55.297 54.000 -0.061 0.000 0.842 307 D CB 0.456 41.220 40.800 -0.060 0.000 0.957 307 D HN 0.604 nan 8.370 nan 0.000 0.484 308 E N 0.055 120.244 120.200 -0.019 0.000 2.291 308 E HA 0.409 4.758 4.350 -0.001 0.000 0.276 308 E C -1.381 175.275 176.600 0.093 0.000 0.896 308 E CA -0.610 55.837 56.400 0.080 0.000 0.774 308 E CB 2.759 32.541 29.700 0.138 0.000 1.227 308 E HN -0.126 nan 8.360 nan 0.000 0.413 309 L N 3.000 124.353 121.223 0.216 0.000 2.349 309 L HA 0.409 4.748 4.340 -0.001 0.000 0.278 309 L C -1.452 175.757 176.870 0.565 0.000 0.996 309 L CA -0.206 54.802 54.840 0.280 0.000 0.825 309 L CB 1.063 43.210 42.059 0.146 0.000 1.243 309 L HN 0.587 nan 8.230 nan 0.000 0.412 310 H N 5.367 124.677 119.070 0.400 0.000 2.481 310 H HA 0.646 5.201 4.556 -0.001 0.000 0.333 310 H C -1.358 174.098 175.328 0.213 0.000 1.066 310 H CA -0.958 55.276 56.048 0.310 0.000 1.209 310 H CB 2.326 32.251 29.762 0.271 0.000 1.445 310 H HN 0.492 nan 8.280 nan 0.000 0.488 311 L N 5.788 127.069 121.223 0.097 0.000 2.438 311 L HA 0.401 4.741 4.340 -0.001 0.000 0.270 311 L C -2.795 174.002 176.870 -0.121 0.000 0.972 311 L CA -2.022 52.744 54.840 -0.123 0.000 0.831 311 L CB 2.014 43.822 42.059 -0.419 0.000 1.273 311 L HN 0.383 nan 8.230 nan 0.000 0.405 312 P HA 0.120 nan 4.420 nan 0.000 0.268 312 P C -1.548 175.862 177.300 0.183 0.000 1.205 312 P CA -0.216 62.980 63.100 0.161 0.000 0.771 312 P CB 0.422 32.319 31.700 0.329 0.000 0.858 313 K N 4.274 124.705 120.400 0.052 0.000 2.227 313 K HA 0.495 4.814 4.320 -0.001 0.000 0.280 313 K C -1.002 175.673 176.600 0.125 0.000 1.041 313 K CA -0.391 55.879 56.287 -0.028 0.000 0.905 313 K CB -0.004 32.442 32.500 -0.090 0.000 1.068 313 K HN 0.471 nan 8.250 nan 0.000 0.470 314 F N -0.323 119.624 119.950 -0.005 0.000 2.713 314 F HA 0.440 4.966 4.527 -0.001 0.000 0.311 314 F C -1.281 174.512 175.800 -0.010 0.000 1.141 314 F CA -1.097 56.893 58.000 -0.016 0.000 0.939 314 F CB 1.570 40.560 39.000 -0.017 0.000 1.325 314 F HN 0.271 nan 8.300 nan 0.000 0.453 315 S N 1.922 117.737 115.700 0.192 0.000 2.756 315 S HA 0.779 5.248 4.470 -0.001 0.000 0.303 315 S C -1.454 173.251 174.600 0.176 0.000 1.135 315 S CA -0.363 57.898 58.200 0.103 0.000 1.066 315 S CB 0.383 63.590 63.200 0.011 0.000 1.008 315 S HN 0.659 nan 8.310 nan 0.000 0.482 316 I N 4.340 125.045 120.570 0.225 0.000 2.447 316 I HA 0.417 4.587 4.170 -0.001 0.000 0.287 316 I C -0.292 175.898 176.117 0.122 0.000 1.023 316 I CA -0.449 60.944 61.300 0.155 0.000 1.083 316 I CB 2.310 40.394 38.000 0.141 0.000 1.245 316 I HN 0.684 nan 8.210 nan 0.000 0.434 317 S N 3.106 118.847 115.700 0.068 0.000 2.513 317 S HA 0.812 5.281 4.470 -0.001 0.000 0.299 317 S C -0.354 174.241 174.600 -0.008 0.000 1.087 317 S CA -0.658 57.575 58.200 0.054 0.000 1.012 317 S CB 1.817 65.037 63.200 0.033 0.000 1.044 317 S HN 0.606 nan 8.310 nan 0.000 0.485 318 T N -0.549 113.979 114.554 -0.043 0.000 2.932 318 T HA 0.717 5.066 4.350 -0.001 0.000 0.289 318 T C -1.599 172.922 174.700 -0.300 0.000 1.039 318 T CA -0.829 61.133 62.100 -0.230 0.000 1.024 318 T CB 1.181 69.848 68.868 -0.336 0.000 1.090 318 T HN 0.547 nan 8.240 nan 0.000 0.496 319 D N 0.621 120.772 120.400 -0.414 0.000 2.481 319 D HA 0.503 5.142 4.640 -0.001 0.000 0.246 319 D C -1.407 174.680 176.300 -0.354 0.000 1.109 319 D CA -0.235 53.611 54.000 -0.257 0.000 0.845 319 D CB 0.922 41.647 40.800 -0.124 0.000 1.160 319 D HN 0.462 nan 8.370 nan 0.000 0.534 320 Y N 0.277 120.633 120.300 0.093 0.000 2.446 320 Y HA 0.547 5.096 4.550 -0.001 0.000 0.345 320 Y C 0.193 176.142 175.900 0.081 0.000 0.984 320 Y CA -1.094 57.061 58.100 0.091 0.000 1.058 320 Y CB 2.339 40.882 38.460 0.138 0.000 1.220 320 Y HN 0.200 nan 8.280 nan 0.000 0.455 321 S N 3.588 119.415 115.700 0.213 0.000 2.520 321 S HA 0.404 4.874 4.470 -0.001 0.000 0.324 321 S C 0.295 174.935 174.600 0.067 0.000 1.069 321 S CA -0.522 57.746 58.200 0.114 0.000 1.121 321 S CB -0.070 63.160 63.200 0.050 0.000 0.971 321 S HN 0.772 nan 8.310 nan 0.000 0.463 322 L N 3.997 125.256 121.223 0.060 0.000 2.592 322 L HA 0.160 4.499 4.340 -0.001 0.000 0.227 322 L C 1.751 178.556 176.870 -0.107 0.000 1.127 322 L CA 0.170 55.005 54.840 -0.008 0.000 0.884 322 L CB -0.168 41.910 42.059 0.030 0.000 1.065 322 L HN 0.525 nan 8.230 nan 0.000 0.457 323 E N 0.842 120.899 120.200 -0.239 0.000 2.147 323 E HA -0.276 4.074 4.350 -0.001 0.000 0.199 323 E C 1.641 177.954 176.600 -0.479 0.000 1.005 323 E CA 1.791 57.781 56.400 -0.684 0.000 0.810 323 E CB -0.196 28.962 29.700 -0.904 0.000 0.736 323 E HN 0.614 nan 8.360 nan 0.000 0.460 324 D N 0.401 120.639 120.400 -0.271 0.000 2.091 324 D HA -0.145 4.494 4.640 -0.001 0.000 0.199 324 D C 2.118 178.337 176.300 -0.135 0.000 0.980 324 D CA 1.774 55.664 54.000 -0.185 0.000 0.831 324 D CB -0.961 39.761 40.800 -0.129 0.000 0.987 324 D HN 0.305 nan 8.370 nan 0.000 0.460 325 V N -0.655 119.180 119.914 -0.132 0.000 2.427 325 V HA -0.122 3.997 4.120 -0.001 0.000 0.248 325 V C 2.708 178.755 176.094 -0.077 0.000 1.051 325 V CA 1.042 63.265 62.300 -0.129 0.000 1.048 325 V CB -1.132 30.570 31.823 -0.203 0.000 0.666 325 V HN 0.147 nan 8.190 nan 0.000 0.456 326 L N 1.849 123.051 121.223 -0.035 0.000 2.093 326 L HA -0.114 4.226 4.340 -0.001 0.000 0.208 326 L C 3.035 179.984 176.870 0.131 0.000 1.085 326 L CA 1.872 56.770 54.840 0.098 0.000 0.755 326 L CB -0.734 41.464 42.059 0.232 0.000 0.904 326 L HN 0.636 nan 8.230 nan 0.000 0.435 327 S N -0.443 115.296 115.700 0.064 0.000 2.383 327 S HA -0.142 4.327 4.470 -0.001 0.000 0.227 327 S C 1.896 176.521 174.600 0.042 0.000 1.026 327 S CA 0.582 58.830 58.200 0.080 0.000 0.981 327 S CB -0.241 62.959 63.200 0.001 0.000 0.818 327 S HN 0.312 nan 8.310 nan 0.000 0.472 328 K N 1.298 121.699 120.400 0.001 0.000 2.280 328 K HA 0.117 4.436 4.320 -0.001 0.000 0.202 328 K C 1.663 178.271 176.600 0.013 0.000 1.047 328 K CA 0.696 56.980 56.287 -0.005 0.000 0.942 328 K CB -0.474 32.005 32.500 -0.035 0.000 0.739 328 K HN 0.482 nan 8.250 nan 0.000 0.457 329 L N -0.205 121.040 121.223 0.036 0.000 2.592 329 L HA 0.092 4.431 4.340 -0.001 0.000 0.227 329 L C 1.146 178.068 176.870 0.086 0.000 1.127 329 L CA 0.388 55.266 54.840 0.063 0.000 0.884 329 L CB -0.096 42.021 42.059 0.098 0.000 1.065 329 L HN 0.389 nan 8.230 nan 0.000 0.457 330 G N 0.685 109.533 108.800 0.080 0.000 2.195 330 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.224 330 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.224 330 G C 0.278 175.233 174.900 0.091 0.000 0.990 330 G CA -0.442 44.704 45.100 0.076 0.000 0.639 330 G HN 0.248 nan 8.290 nan 0.000 0.514 331 I N 1.520 122.168 120.570 0.129 0.000 2.278 331 I HA 0.390 4.560 4.170 -0.001 0.000 0.296 331 I C 1.384 177.641 176.117 0.233 0.000 1.121 331 I CA -0.149 61.233 61.300 0.136 0.000 1.267 331 I CB 0.614 38.706 38.000 0.153 0.000 1.447 331 I HN 0.200 nan 8.210 nan 0.000 0.509 332 R N 3.148 123.736 120.500 0.147 0.000 2.444 332 R HA 0.068 4.407 4.340 -0.001 0.000 0.201 332 R C 1.732 178.107 176.300 0.124 0.000 0.861 332 R CA -0.195 56.042 56.100 0.228 0.000 1.034 332 R CB 0.080 30.463 30.300 0.140 0.000 1.347 332 R HN 0.444 nan 8.270 nan 0.000 0.659 333 E N 1.533 121.740 120.200 0.011 0.000 2.153 333 E HA -0.128 4.221 4.350 -0.001 0.000 0.194 333 E C 1.681 178.229 176.600 -0.087 0.000 0.988 333 E CA 0.993 57.380 56.400 -0.020 0.000 0.811 333 E CB 0.182 29.864 29.700 -0.029 0.000 0.746 333 E HN 0.091 nan 8.360 nan 0.000 0.466 334 V N 0.050 119.823 119.914 -0.235 0.000 2.867 334 V HA -0.169 3.950 4.120 -0.001 0.000 0.260 334 V C 0.986 176.830 176.094 -0.416 0.000 1.099 334 V CA 1.362 63.433 62.300 -0.381 0.000 1.122 334 V CB -0.407 31.097 31.823 -0.532 0.000 0.708 334 V HN 0.324 nan 8.190 nan 0.000 0.490 335 F N 0.249 120.188 119.950 -0.017 0.000 2.749 335 F HA 0.290 4.816 4.527 -0.001 0.000 0.300 335 F C 1.433 177.221 175.800 -0.020 0.000 1.103 335 F CA 0.372 58.360 58.000 -0.019 0.000 1.342 335 F CB -0.397 38.594 39.000 -0.015 0.000 1.098 335 F HN 0.249 nan 8.300 nan 0.000 0.586 336 S N -1.143 114.620 115.700 0.106 0.000 2.722 336 S HA 0.254 4.723 4.470 -0.001 0.000 0.292 336 S C 1.284 175.900 174.600 0.026 0.000 1.135 336 S CA 0.046 58.286 58.200 0.067 0.000 1.003 336 S CB 1.194 64.427 63.200 0.054 0.000 1.067 336 S HN 0.191 nan 8.310 nan 0.000 0.546 337 T N -1.543 113.023 114.554 0.019 0.000 3.098 337 T HA -0.005 4.344 4.350 -0.001 0.000 0.266 337 T C 1.038 175.736 174.700 -0.003 0.000 1.145 337 T CA 0.838 62.941 62.100 0.006 0.000 1.092 337 T CB -0.566 68.306 68.868 0.006 0.000 0.908 337 T HN 0.693 nan 8.240 nan 0.000 0.526 338 Q N 0.519 120.317 119.800 -0.003 0.000 2.280 338 Q HA 0.474 4.813 4.340 -0.001 0.000 0.201 338 Q C 0.772 176.757 176.000 -0.025 0.000 0.890 338 Q CA -0.347 55.450 55.803 -0.011 0.000 0.947 338 Q CB 0.364 29.099 28.738 -0.005 0.000 1.081 338 Q HN 0.688 nan 8.270 nan 0.000 0.502 339 A N 1.695 124.494 122.820 -0.035 0.000 2.540 339 A HA -0.009 4.310 4.320 -0.001 0.000 0.239 339 A C -0.129 177.419 177.584 -0.060 0.000 1.061 339 A CA 0.180 52.180 52.037 -0.062 0.000 0.758 339 A CB 0.220 19.170 19.000 -0.082 0.000 0.991 339 A HN 0.079 nan 8.150 nan 0.000 0.502 340 D N 2.715 123.075 120.400 -0.067 0.000 2.477 340 D HA 0.374 5.014 4.640 -0.001 0.000 0.239 340 D C -0.158 176.090 176.300 -0.086 0.000 1.102 340 D CA -0.095 53.866 54.000 -0.064 0.000 0.901 340 D CB 0.337 41.108 40.800 -0.048 0.000 1.026 340 D HN 0.428 nan 8.370 nan 0.000 0.515 341 L N 2.551 123.712 121.223 -0.103 0.000 2.928 341 L HA 0.068 4.408 4.340 -0.001 0.000 0.246 341 L C 1.998 178.778 176.870 -0.151 0.000 1.239 341 L CA -0.119 54.633 54.840 -0.146 0.000 1.035 341 L CB 0.153 42.111 42.059 -0.169 0.000 1.360 341 L HN 0.241 nan 8.230 nan 0.000 0.529 342 S N -0.206 115.431 115.700 -0.105 0.000 2.442 342 S HA -0.164 4.306 4.470 -0.001 0.000 0.236 342 S C 1.978 176.520 174.600 -0.097 0.000 1.007 342 S CA 0.880 59.027 58.200 -0.088 0.000 0.965 342 S CB -0.073 63.092 63.200 -0.057 0.000 0.773 342 S HN 0.420 nan 8.310 nan 0.000 0.504 343 A N 1.035 123.790 122.820 -0.108 0.000 2.168 343 A HA 0.303 4.623 4.320 -0.001 0.000 0.215 343 A C 1.968 179.434 177.584 -0.197 0.000 1.152 343 A CA 0.698 52.680 52.037 -0.092 0.000 0.716 343 A CB -0.587 18.391 19.000 -0.036 0.000 0.794 343 A HN 0.638 nan 8.150 nan 0.000 0.465 344 I N -1.026 119.330 120.570 -0.356 0.000 2.556 344 I HA -0.073 4.096 4.170 -0.001 0.000 0.251 344 I C 2.469 178.424 176.117 -0.270 0.000 1.105 344 I CA 1.684 62.645 61.300 -0.566 0.000 1.436 344 I CB -0.094 37.450 38.000 -0.760 0.000 1.139 344 I HN 0.447 nan 8.210 nan 0.000 0.438 345 T N -2.992 111.453 114.554 -0.181 0.000 2.971 345 T HA 0.291 4.640 4.350 -0.001 0.000 0.252 345 T C 1.584 176.243 174.700 -0.067 0.000 1.022 345 T CA 0.531 62.568 62.100 -0.106 0.000 0.980 345 T CB 0.800 69.615 68.868 -0.089 0.000 1.044 345 T HN 0.442 nan 8.240 nan 0.000 0.501 346 G N 1.724 110.484 108.800 -0.067 0.000 2.155 346 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.257 346 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.257 346 G C 0.297 175.174 174.900 -0.038 0.000 0.983 346 G CA 1.004 46.078 45.100 -0.043 0.000 0.676 346 G HN 1.271 nan 8.290 nan 0.000 0.528 347 T N -4.212 110.315 114.554 -0.045 0.000 2.773 347 T HA 0.760 5.109 4.350 -0.001 0.000 0.278 347 T C 0.429 175.104 174.700 -0.042 0.000 1.011 347 T CA -0.394 61.685 62.100 -0.036 0.000 1.014 347 T CB 1.856 70.707 68.868 -0.028 0.000 1.293 347 T HN -0.070 nan 8.240 nan 0.000 0.554 348 K N 0.149 120.529 120.400 -0.033 0.000 2.478 348 K HA 0.197 4.517 4.320 -0.001 0.000 0.205 348 K C -0.087 176.495 176.600 -0.029 0.000 1.033 348 K CA -0.119 56.147 56.287 -0.035 0.000 1.091 348 K CB 0.454 32.938 32.500 -0.027 0.000 0.844 348 K HN 0.518 nan 8.250 nan 0.000 0.507 349 D N 0.605 120.989 120.400 -0.026 0.000 2.347 349 D HA -0.035 4.604 4.640 -0.001 0.000 0.213 349 D C 0.331 176.620 176.300 -0.019 0.000 0.985 349 D CA 0.223 54.213 54.000 -0.016 0.000 0.879 349 D CB 0.298 41.094 40.800 -0.007 0.000 0.919 349 D HN 0.043 nan 8.370 nan 0.000 0.526 350 L N 1.662 122.864 121.223 -0.036 0.000 2.312 350 L HA 0.324 4.664 4.340 -0.001 0.000 0.281 350 L C 0.148 176.988 176.870 -0.051 0.000 1.070 350 L CA -0.266 54.548 54.840 -0.042 0.000 0.805 350 L CB 0.707 42.726 42.059 -0.067 0.000 1.174 350 L HN -0.060 nan 8.230 nan 0.000 0.434 351 R N 2.959 123.435 120.500 -0.039 0.000 2.774 351 R HA 0.632 4.971 4.340 -0.001 0.000 0.272 351 R C -1.653 174.631 176.300 -0.027 0.000 1.000 351 R CA -0.992 55.081 56.100 -0.045 0.000 0.906 351 R CB 0.972 31.264 30.300 -0.014 0.000 1.227 351 R HN 0.242 nan 8.270 nan 0.000 0.468 352 V N 2.369 122.259 119.914 -0.039 0.000 2.470 352 V HA 0.035 4.154 4.120 -0.001 0.000 0.276 352 V C 0.918 177.107 176.094 0.158 0.000 1.040 352 V CA 0.248 62.569 62.300 0.035 0.000 1.008 352 V CB 1.230 33.043 31.823 -0.015 0.000 0.990 352 V HN 0.941 nan 8.190 nan 0.000 0.477 353 S N 3.331 119.074 115.700 0.072 0.000 2.387 353 S HA 0.091 4.561 4.470 -0.001 0.000 0.221 353 S C 0.535 175.167 174.600 0.052 0.000 1.041 353 S CA 0.542 58.759 58.200 0.028 0.000 0.959 353 S CB 0.105 63.239 63.200 -0.109 0.000 0.843 353 S HN 0.830 nan 8.310 nan 0.000 0.488 354 Q N -0.054 119.785 119.800 0.064 0.000 2.416 354 Q HA 0.558 4.897 4.340 -0.001 0.000 0.281 354 Q C -1.861 174.227 176.000 0.146 0.000 1.067 354 Q CA -0.498 55.351 55.803 0.076 0.000 0.809 354 Q CB 2.854 31.606 28.738 0.023 0.000 1.418 354 Q HN 0.020 nan 8.270 nan 0.000 0.411 355 V N 1.951 121.958 119.914 0.155 0.000 2.349 355 V HA 0.336 4.455 4.120 -0.001 0.000 0.284 355 V C -0.567 175.632 176.094 0.174 0.000 1.014 355 V CA -0.663 61.745 62.300 0.181 0.000 0.826 355 V CB 1.504 33.455 31.823 0.214 0.000 1.009 355 V HN 0.492 nan 8.190 nan 0.000 0.431 356 V N 4.513 124.542 119.914 0.191 0.000 2.407 356 V HA 0.439 4.559 4.120 -0.001 0.000 0.278 356 V C -0.436 175.830 176.094 0.286 0.000 1.037 356 V CA -0.456 61.968 62.300 0.207 0.000 0.900 356 V CB 1.384 33.307 31.823 0.167 0.000 0.983 356 V HN 0.949 nan 8.190 nan 0.000 0.459 357 H N 4.201 123.396 119.070 0.208 0.000 2.609 357 H HA 0.604 5.159 4.556 -0.001 0.000 0.344 357 H C -0.704 174.775 175.328 0.251 0.000 1.040 357 H CA -0.690 55.503 56.048 0.242 0.000 1.216 357 H CB 1.417 31.342 29.762 0.271 0.000 1.529 357 H HN 0.590 nan 8.280 nan 0.000 0.519 358 K N 3.954 124.187 120.400 -0.278 0.000 2.463 358 K HA 0.748 5.067 4.320 -0.001 0.000 0.255 358 K C -1.580 174.866 176.600 -0.256 0.000 0.942 358 K CA -0.808 55.355 56.287 -0.208 0.000 0.814 358 K CB 1.208 33.714 32.500 0.011 0.000 1.122 358 K HN 0.663 nan 8.250 nan 0.000 0.425 359 A N 3.332 126.067 122.820 -0.142 0.000 2.318 359 A HA 0.600 4.920 4.320 -0.001 0.000 0.324 359 A C -1.075 176.683 177.584 0.290 0.000 1.170 359 A CA -0.682 51.452 52.037 0.161 0.000 0.810 359 A CB 1.321 20.506 19.000 0.309 0.000 1.198 359 A HN 0.444 nan 8.150 nan 0.000 0.484 360 V N 3.349 123.515 119.914 0.421 0.000 2.409 360 V HA 0.447 4.566 4.120 -0.001 0.000 0.291 360 V C -0.818 175.452 176.094 0.292 0.000 1.020 360 V CA -0.414 62.066 62.300 0.300 0.000 0.848 360 V CB 1.136 33.085 31.823 0.211 0.000 0.990 360 V HN 0.771 nan 8.190 nan 0.000 0.430 361 L N 5.273 126.575 121.223 0.130 0.000 2.343 361 L HA 0.684 5.023 4.340 -0.001 0.000 0.278 361 L C -0.743 176.101 176.870 -0.043 0.000 0.996 361 L CA 0.113 54.903 54.840 -0.084 0.000 0.831 361 L CB 1.558 43.555 42.059 -0.104 0.000 1.232 361 L HN 0.564 nan 8.230 nan 0.000 0.413 362 D N 4.745 125.046 120.400 -0.164 0.000 2.256 362 D HA 0.514 5.154 4.640 -0.001 0.000 0.246 362 D C -0.948 175.139 176.300 -0.355 0.000 1.042 362 D CA -0.158 53.689 54.000 -0.254 0.000 0.841 362 D CB 2.774 43.432 40.800 -0.236 0.000 1.223 362 D HN 0.253 nan 8.370 nan 0.000 0.470 363 V N 1.142 120.729 119.914 -0.546 0.000 2.525 363 V HA 0.763 4.882 4.120 -0.001 0.000 0.299 363 V C -0.073 175.859 176.094 -0.269 0.000 1.034 363 V CA -0.399 61.678 62.300 -0.373 0.000 0.863 363 V CB 1.329 32.844 31.823 -0.513 0.000 0.999 363 V HN 0.820 nan 8.190 nan 0.000 0.423 364 A N 3.536 126.324 122.820 -0.053 0.000 2.583 364 A HA 0.798 5.117 4.320 -0.001 0.000 0.299 364 A C 0.440 178.126 177.584 0.171 0.000 1.258 364 A CA -0.352 51.669 52.037 -0.027 0.000 0.682 364 A CB 0.889 19.846 19.000 -0.072 0.000 1.332 364 A HN 0.607 nan 8.150 nan 0.000 0.485 365 E N -0.366 119.916 120.200 0.136 0.000 2.072 365 E HA -0.052 4.297 4.350 -0.001 0.000 0.191 365 E C 1.469 178.363 176.600 0.491 0.000 0.985 365 E CA 2.245 58.827 56.400 0.304 0.000 0.801 365 E CB -0.148 29.671 29.700 0.198 0.000 0.750 365 E HN 0.622 nan 8.360 nan 0.000 0.452 366 T N -1.325 113.392 114.554 0.271 0.000 3.067 366 T HA 0.274 4.623 4.350 -0.001 0.000 0.257 366 T C 1.012 175.744 174.700 0.053 0.000 1.105 366 T CA 0.680 62.905 62.100 0.208 0.000 1.104 366 T CB 0.515 69.430 68.868 0.078 0.000 0.925 366 T HN 0.387 nan 8.240 nan 0.000 0.498 367 G N 1.375 110.044 108.800 -0.219 0.000 2.191 367 G HA2 -0.148 3.812 3.960 -0.001 0.000 0.090 367 G HA3 -0.148 3.812 3.960 -0.001 0.000 0.090 367 G C 1.066 175.590 174.900 -0.626 0.000 1.980 367 G CA 0.462 44.967 45.100 -0.992 0.000 1.116 367 G HN 0.319 nan 8.290 nan 0.000 0.313 368 T N -0.226 114.011 114.554 -0.529 0.000 3.040 368 T HA 0.368 4.717 4.350 -0.001 0.000 0.252 368 T C 0.429 174.950 174.700 -0.299 0.000 1.064 368 T CA 1.075 62.881 62.100 -0.490 0.000 1.110 368 T CB 0.401 68.826 68.868 -0.739 0.000 0.921 368 T HN 0.319 nan 8.240 nan 0.000 0.480 369 E N 1.729 121.792 120.200 -0.228 0.000 2.231 369 E HA 0.704 5.054 4.350 -0.001 0.000 0.277 369 E C -0.302 176.253 176.600 -0.075 0.000 0.999 369 E CA -0.711 55.607 56.400 -0.138 0.000 0.827 369 E CB 1.531 31.163 29.700 -0.113 0.000 1.101 369 E HN 0.440 nan 8.360 nan 0.000 0.393 370 A N 1.494 124.278 122.820 -0.059 0.000 2.332 370 A HA 0.622 4.941 4.320 -0.001 0.000 0.258 370 A C -0.097 177.485 177.584 -0.003 0.000 1.087 370 A CA 0.061 52.081 52.037 -0.027 0.000 0.802 370 A CB 0.455 19.434 19.000 -0.036 0.000 1.042 370 A HN 0.611 nan 8.150 nan 0.000 0.489 371 A N -0.169 122.664 122.820 0.021 0.000 2.354 371 A HA 0.868 5.187 4.320 -0.001 0.000 0.321 371 A C -0.100 177.499 177.584 0.024 0.000 1.125 371 A CA -0.031 52.025 52.037 0.032 0.000 0.799 371 A CB 1.375 20.413 19.000 0.064 0.000 1.293 371 A HN 2.364 nan 8.150 nan 0.000 0.452 372 A N -0.198 122.634 122.820 0.021 0.000 2.475 372 A HA 0.956 5.276 4.320 -0.001 0.000 0.301 372 A C -0.372 177.225 177.584 0.021 0.000 1.059 372 A CA 0.053 52.101 52.037 0.018 0.000 0.710 372 A CB 1.461 20.465 19.000 0.008 0.000 1.288 372 A HN 2.568 nan 8.150 nan 0.000 0.408 373 A N 0.297 123.130 122.820 0.021 0.000 2.602 373 A HA 0.945 5.264 4.320 -0.001 0.000 0.290 373 A C -0.181 177.413 177.584 0.017 0.000 1.114 373 A CA 0.098 52.148 52.037 0.021 0.000 0.683 373 A CB 1.053 20.069 19.000 0.027 0.000 1.281 373 A HN 2.041 nan 8.150 nan 0.000 0.416 374 T N -1.619 112.943 114.554 0.014 0.000 2.942 374 T HA 0.851 5.200 4.350 -0.001 0.000 0.289 374 T C 0.593 175.300 174.700 0.012 0.000 1.044 374 T CA 0.263 62.370 62.100 0.012 0.000 1.023 374 T CB 1.194 70.067 68.868 0.009 0.000 1.123 374 T HN 2.756 nan 8.240 nan 0.000 0.512 375 G N -0.210 108.596 108.800 0.010 0.000 2.760 375 G HA2 0.086 4.046 3.960 -0.001 0.000 0.246 375 G HA3 0.086 4.046 3.960 -0.001 0.000 0.246 375 G C -0.987 173.919 174.900 0.010 0.000 1.359 375 G CA -0.422 44.683 45.100 0.009 0.000 0.861 375 G HN 1.395 nan 8.290 nan 0.000 0.541 376 V N 0.925 120.843 119.914 0.008 0.000 2.604 376 V HA 0.726 4.845 4.120 -0.001 0.000 0.305 376 V C 0.318 176.414 176.094 0.004 0.000 1.043 376 V CA -0.399 61.904 62.300 0.006 0.000 0.888 376 V CB 1.859 33.684 31.823 0.003 0.000 0.995 376 V HN 0.952 nan 8.190 nan 0.000 0.429 377 K N 4.048 124.450 120.400 0.004 0.000 2.292 377 K HA 0.809 5.129 4.320 -0.001 0.000 0.257 377 K C -0.577 176.019 176.600 -0.008 0.000 0.940 377 K CA -0.426 55.862 56.287 0.002 0.000 0.811 377 K CB 1.416 33.922 32.500 0.009 0.000 1.120 377 K HN 0.611 nan 8.250 nan 0.000 0.428 385 L N 3.199 124.372 121.223 -0.083 0.000 2.276 385 L HA 0.548 4.888 4.340 -0.001 0.000 0.286 385 L C 0.173 177.002 176.870 -0.068 0.000 1.061 385 L CA -0.134 54.603 54.840 -0.170 0.000 0.807 385 L CB -0.886 41.120 42.059 -0.089 0.000 1.177 385 L HN 0.827 nan 8.230 nan 0.000 0.429 386 Y N 1.714 121.991 120.300 -0.039 0.000 3.001 386 Y HA -0.124 4.425 4.550 -0.001 0.000 0.199 386 Y C -1.250 174.611 175.900 -0.066 0.000 1.320 386 Y CA 0.095 58.165 58.100 -0.050 0.000 0.974 386 Y CB -1.985 36.447 38.460 -0.047 0.000 1.291 386 Y HN 0.827 nan 8.280 nan 0.000 0.465 387 P HA 0.228 nan 4.420 nan 0.000 0.275 387 P C -0.142 177.120 177.300 -0.064 0.000 1.228 387 P CA -0.571 62.511 63.100 -0.030 0.000 0.786 387 P CB 1.463 33.135 31.700 -0.047 0.000 0.927 388 L N 3.601 124.760 121.223 -0.106 0.000 2.342 388 L HA 0.269 4.609 4.340 -0.001 0.000 0.285 388 L C 0.087 176.836 176.870 -0.202 0.000 1.095 388 L CA 0.464 55.203 54.840 -0.169 0.000 0.843 388 L CB -0.525 41.390 42.059 -0.239 0.000 1.201 388 L HN 0.504 nan 8.230 nan 0.000 0.445 389 T N 2.412 116.803 114.554 -0.272 0.000 2.797 389 T HA 0.714 5.063 4.350 -0.001 0.000 0.279 389 T C -0.488 173.883 174.700 -0.548 0.000 0.991 389 T CA -0.780 61.055 62.100 -0.442 0.000 0.979 389 T CB 1.464 69.941 68.868 -0.651 0.000 0.943 389 T HN 0.265 nan 8.240 nan 0.000 0.444 390 V N 4.278 123.929 119.914 -0.439 0.000 2.376 390 V HA 0.391 4.510 4.120 -0.001 0.000 0.287 390 V C -1.357 174.611 176.094 -0.210 0.000 1.015 390 V CA -0.961 61.129 62.300 -0.349 0.000 0.834 390 V CB 0.449 32.201 31.823 -0.119 0.000 1.001 390 V HN 0.848 nan 8.190 nan 0.000 0.428 391 Y N 4.038 124.213 120.300 -0.209 0.000 2.356 391 Y HA 0.534 5.083 4.550 -0.001 0.000 0.334 391 Y C -0.035 175.769 175.900 -0.160 0.000 0.958 391 Y CA -2.199 55.844 58.100 -0.095 0.000 1.196 391 Y CB 0.973 39.386 38.460 -0.079 0.000 1.137 391 Y HN 0.563 nan 8.280 nan 0.000 0.485 392 F N 3.546 123.533 119.950 0.062 0.000 2.659 392 F HA 0.142 4.668 4.527 -0.001 0.000 0.360 392 F C 0.769 176.620 175.800 0.085 0.000 1.218 392 F CA -0.477 57.460 58.000 -0.106 0.000 1.317 392 F CB -0.400 38.264 39.000 -0.561 0.000 1.697 392 F HN 0.453 nan 8.300 nan 0.000 0.637 393 N N 1.341 120.114 118.700 0.121 0.000 2.328 393 N HA 0.120 4.859 4.740 -0.001 0.000 0.247 393 N C -0.195 174.936 175.510 -0.632 0.000 1.165 393 N CA -0.481 52.528 53.050 -0.068 0.000 0.873 393 N CB 0.247 38.802 38.487 0.112 0.000 1.125 393 N HN 0.521 nan 8.380 nan 0.000 0.513 394 R N -2.334 117.801 120.500 -0.608 0.000 2.734 394 R HA 0.613 4.952 4.340 -0.001 0.000 0.271 394 R C -3.305 173.035 176.300 0.067 0.000 1.021 394 R CA -1.677 54.111 56.100 -0.521 0.000 0.893 394 R CB 0.192 30.407 30.300 -0.141 0.000 1.244 394 R HN -0.222 nan 8.270 nan 0.000 0.464 395 P HA 0.004 nan 4.420 nan 0.000 0.264 395 P C -1.219 176.379 177.300 0.497 0.000 1.179 395 P CA 0.348 63.715 63.100 0.445 0.000 0.763 395 P CB 0.108 31.966 31.700 0.263 0.000 0.806 396 F N 0.511 120.672 119.950 0.351 0.000 2.711 396 F HA 0.675 5.202 4.527 -0.001 0.000 0.313 396 F C -1.849 174.137 175.800 0.310 0.000 1.141 396 F CA -1.485 56.728 58.000 0.356 0.000 0.941 396 F CB 0.768 40.114 39.000 0.577 0.000 1.349 396 F HN -0.040 nan 8.300 nan 0.000 0.464 397 L N 2.299 123.782 121.223 0.433 0.000 2.330 397 L HA 0.734 5.074 4.340 -0.001 0.000 0.271 397 L C -0.732 176.319 176.870 0.302 0.000 1.013 397 L CA -1.015 53.974 54.840 0.248 0.000 0.816 397 L CB 2.038 44.225 42.059 0.213 0.000 1.287 397 L HN 0.596 nan 8.230 nan 0.000 0.435 398 I N 1.797 122.435 120.570 0.113 0.000 2.582 398 I HA 0.505 4.674 4.170 -0.001 0.000 0.292 398 I C -0.822 175.234 176.117 -0.102 0.000 1.066 398 I CA -0.496 60.761 61.300 -0.072 0.000 1.053 398 I CB 2.195 40.110 38.000 -0.142 0.000 1.241 398 I HN 0.498 nan 8.210 nan 0.000 0.421 399 M N 6.147 125.649 119.600 -0.163 0.000 2.259 399 M HA 0.542 5.021 4.480 -0.001 0.000 0.304 399 M C -1.172 174.828 176.300 -0.501 0.000 1.019 399 M CA -0.672 54.420 55.300 -0.346 0.000 0.922 399 M CB 2.662 35.101 32.600 -0.269 0.000 1.600 399 M HN 0.287 nan 8.290 nan 0.000 0.433 400 I N 3.306 123.562 120.570 -0.524 0.000 2.336 400 I HA 0.487 4.657 4.170 -0.001 0.000 0.292 400 I C -0.872 174.922 176.117 -0.539 0.000 0.991 400 I CA -0.423 60.677 61.300 -0.335 0.000 1.227 400 I CB 0.561 38.433 38.000 -0.214 0.000 1.366 400 I HN 0.545 nan 8.210 nan 0.000 0.466 401 F N 3.093 123.086 119.950 0.072 0.000 2.520 401 F HA 0.290 4.816 4.527 -0.001 0.000 0.322 401 F C 0.763 176.602 175.800 0.065 0.000 1.103 401 F CA -0.933 57.101 58.000 0.057 0.000 0.926 401 F CB 1.280 40.327 39.000 0.078 0.000 1.154 401 F HN 0.403 nan 8.300 nan 0.000 0.453 402 D N 1.744 122.275 120.400 0.218 0.000 2.401 402 D HA -0.001 4.639 4.640 -0.001 0.000 0.254 402 D C 1.022 177.427 176.300 0.176 0.000 1.192 402 D CA 0.319 54.412 54.000 0.155 0.000 0.885 402 D CB 1.344 42.203 40.800 0.098 0.000 1.147 402 D HN 0.789 nan 8.370 nan 0.000 0.478 403 T N 0.512 115.161 114.554 0.159 0.000 3.055 403 T HA -0.035 4.314 4.350 -0.001 0.000 0.265 403 T C 1.758 176.507 174.700 0.082 0.000 1.111 403 T CA 1.131 63.307 62.100 0.128 0.000 1.118 403 T CB 0.054 69.003 68.868 0.134 0.000 0.909 403 T HN 0.470 nan 8.240 nan 0.000 0.501 404 E N 2.216 122.461 120.200 0.076 0.000 2.046 404 E HA -0.090 4.260 4.350 -0.001 0.000 0.190 404 E C 2.290 178.915 176.600 0.041 0.000 0.982 404 E CA 1.848 58.279 56.400 0.052 0.000 0.800 404 E CB -1.396 28.332 29.700 0.047 0.000 0.756 404 E HN 0.844 nan 8.360 nan 0.000 0.449 405 T N -4.082 110.501 114.554 0.048 0.000 2.990 405 T HA 0.236 4.586 4.350 -0.001 0.000 0.249 405 T C 0.817 175.544 174.700 0.046 0.000 1.039 405 T CA 0.835 62.958 62.100 0.037 0.000 1.036 405 T CB 0.264 69.151 68.868 0.032 0.000 0.994 405 T HN 0.499 nan 8.240 nan 0.000 0.489 406 E N 0.160 120.407 120.200 0.079 0.000 3.413 406 E HA -0.150 4.200 4.350 -0.001 0.000 0.300 406 E C -0.103 176.620 176.600 0.204 0.000 0.891 406 E CA 0.297 56.756 56.400 0.098 0.000 1.050 406 E CB -1.904 27.782 29.700 -0.023 0.000 1.534 406 E HN 0.678 nan 8.360 nan 0.000 0.436 407 I N 0.833 121.501 120.570 0.163 0.000 2.696 407 I HA 0.162 4.332 4.170 -0.001 0.000 0.284 407 I C 0.365 176.591 176.117 0.182 0.000 1.129 407 I CA 0.394 61.782 61.300 0.146 0.000 1.410 407 I CB 0.540 38.582 38.000 0.070 0.000 1.399 407 I HN 0.126 nan 8.210 nan 0.000 0.579 408 A N 8.338 131.204 122.820 0.077 0.000 2.273 408 A HA 0.533 4.852 4.320 -0.001 0.000 0.320 408 A C -2.038 175.424 177.584 -0.203 0.000 1.358 408 A CA -1.416 50.532 52.037 -0.149 0.000 0.910 408 A CB 0.411 19.223 19.000 -0.314 0.000 1.159 408 A HN 0.565 nan 8.150 nan 0.000 0.526 409 P HA -0.008 nan 4.420 nan 0.000 0.220 409 P C -0.368 176.516 177.300 -0.693 0.000 1.148 409 P CA 1.318 64.184 63.100 -0.391 0.000 0.803 409 P CB 0.037 31.535 31.700 -0.336 0.000 0.782 410 F N -1.091 118.653 119.950 -0.344 0.000 2.574 410 F HA 0.365 4.891 4.527 -0.001 0.000 0.313 410 F C -0.223 175.303 175.800 -0.456 0.000 1.130 410 F CA -1.056 56.740 58.000 -0.339 0.000 0.936 410 F CB 1.624 40.468 39.000 -0.260 0.000 1.219 410 F HN -0.372 nan 8.300 nan 0.000 0.445 411 I N 2.770 123.085 120.570 -0.425 0.000 2.509 411 I HA 0.808 4.978 4.170 -0.001 0.000 0.293 411 I C -0.384 175.578 176.117 -0.258 0.000 1.020 411 I CA -0.854 60.178 61.300 -0.446 0.000 1.088 411 I CB 1.316 38.877 38.000 -0.731 0.000 1.267 411 I HN 0.680 nan 8.210 nan 0.000 0.430 412 A N 5.757 128.558 122.820 -0.030 0.000 2.549 412 A HA 0.704 5.023 4.320 -0.001 0.000 0.297 412 A C -0.940 176.735 177.584 0.152 0.000 1.061 412 A CA -0.763 51.336 52.037 0.104 0.000 0.690 412 A CB 2.157 21.212 19.000 0.091 0.000 1.287 412 A HN 0.675 nan 8.150 nan 0.000 0.402 413 K N 1.913 122.436 120.400 0.204 0.000 2.244 413 K HA 0.601 4.920 4.320 -0.001 0.000 0.260 413 K C -1.178 175.371 176.600 -0.085 0.000 0.951 413 K CA -0.602 55.756 56.287 0.118 0.000 0.826 413 K CB 0.796 33.457 32.500 0.269 0.000 1.108 413 K HN 0.515 nan 8.250 nan 0.000 0.433 414 I N 4.924 125.278 120.570 -0.360 0.000 2.347 414 I HA 0.191 4.360 4.170 -0.001 0.000 0.283 414 I C 0.785 176.710 176.117 -0.321 0.000 1.058 414 I CA -0.238 60.719 61.300 -0.571 0.000 1.202 414 I CB 0.173 37.426 38.000 -1.244 0.000 1.386 414 I HN 0.817 nan 8.210 nan 0.000 0.475 415 A N 5.266 128.008 122.820 -0.131 0.000 2.021 415 A HA 0.061 4.380 4.320 -0.001 0.000 0.216 415 A C 0.875 178.498 177.584 0.065 0.000 1.163 415 A CA 0.818 52.886 52.037 0.052 0.000 0.676 415 A CB 0.002 19.035 19.000 0.054 0.000 0.818 415 A HN 0.634 nan 8.150 nan 0.000 0.453 416 N N -1.198 117.378 118.700 -0.208 0.000 2.655 416 N HA 0.223 4.963 4.740 -0.001 0.000 0.277 416 N C -3.001 172.210 175.510 -0.499 0.000 1.177 416 N CA -1.277 51.563 53.050 -0.350 0.000 0.882 416 N CB 1.706 40.125 38.487 -0.113 0.000 1.481 416 N HN -0.146 nan 8.380 nan 0.000 0.547 417 P HA 0.048 nan 4.420 nan 0.000 0.249 417 P C 0.418 177.559 177.300 -0.265 0.000 1.229 417 P CA 0.150 62.904 63.100 -0.577 0.000 0.788 417 P CB 0.382 31.704 31.700 -0.630 0.000 1.072 418 K N 0.000 120.261 120.400 -0.231 0.000 2.780 418 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 418 K CA 0.000 56.218 56.287 -0.114 0.000 0.838 418 K CB 0.000 32.448 32.500 -0.087 0.000 1.064 418 K HN 0.000 nan 8.250 nan 0.000 0.543