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 2hv6_1_A DATA FIRST_RESID 22 DATA SEQUENCE NFIIPKKEIH TVPDMGKWKR SQAYADYIGF ILTLNEGVKG KKLTFEYRVS DATA SEQUENCE EAIEKLVALL NTLDRWIDET PPVDQPSRFG NKAYRTWYAK LDEEAENLVA DATA SEQUENCE TVVPTHLAAA VPEVAVYLKE SVGNSTRIDY GTGHEAAFAA FLCCLCKIGV DATA SEQUENCE LRVDDQIAIV FKVFNRYLEV MRKLQKTYRM EPAGSQGVWG LDDFQFLPFI DATA SEQUENCE WGSSQLIDHP YLEPRHFVDE KAVNENHKDY MFLECILFIT EMKTGPFAEH DATA SEQUENCE SNQLWNISAV PSWSKVNQGL IRMYKAECLE KFPVIQHFKF GSLLPIHPVT DATA SEQUENCE S 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 22 N HA 0.000 nan 4.740 nan 0.000 0.220 22 N C 0.000 175.390 175.510 -0.200 0.000 1.280 22 N CA 0.000 52.911 53.050 -0.231 0.000 0.885 22 N CB 0.000 38.406 38.487 -0.134 0.000 1.341 23 F N 2.658 122.635 119.950 0.045 0.000 2.563 23 F HA 0.376 4.915 4.527 0.020 0.000 0.363 23 F C 1.055 176.885 175.800 0.049 0.000 1.123 23 F CA -0.254 57.776 58.000 0.049 0.000 1.307 23 F CB 0.336 39.358 39.000 0.036 0.000 1.115 23 F HN 0.199 nan 8.300 nan 0.000 0.592 24 I N 0.444 121.162 120.570 0.246 0.000 3.006 24 I HA 0.462 4.639 4.170 0.013 0.000 0.306 24 I C -1.090 175.103 176.117 0.127 0.000 1.250 24 I CA -1.303 60.089 61.300 0.153 0.000 0.996 24 I CB 1.943 40.015 38.000 0.120 0.000 1.261 24 I HN 0.109 nan 8.210 nan 0.000 0.442 25 I N 3.413 124.030 120.570 0.078 0.000 2.587 25 I HA 0.230 4.408 4.170 0.013 0.000 0.284 25 I C -2.051 174.081 176.117 0.024 0.000 1.134 25 I CA -1.764 59.554 61.300 0.030 0.000 1.410 25 I CB -0.365 37.642 38.000 0.011 0.000 1.392 25 I HN 0.405 nan 8.210 nan 0.000 0.545 26 P HA 0.138 nan 4.420 nan 0.000 0.268 26 P C -0.718 176.560 177.300 -0.036 0.000 1.205 26 P CA -0.052 63.022 63.100 -0.043 0.000 0.771 26 P CB 0.489 32.006 31.700 -0.305 0.000 0.858 27 K N 0.763 121.207 120.400 0.074 0.000 2.480 27 K HA 0.540 4.867 4.320 0.013 0.000 0.258 27 K C -0.825 175.890 176.600 0.191 0.000 0.990 27 K CA -1.265 55.080 56.287 0.096 0.000 0.857 27 K CB 1.726 34.296 32.500 0.116 0.000 1.384 27 K HN 0.074 nan 8.250 nan 0.000 0.446 28 K N 0.807 121.312 120.400 0.175 0.000 2.382 28 K HA 0.055 4.382 4.320 0.013 0.000 0.275 28 K C 0.060 176.753 176.600 0.155 0.000 1.009 28 K CA -0.169 56.233 56.287 0.191 0.000 0.970 28 K CB 0.602 33.203 32.500 0.168 0.000 0.934 28 K HN 0.575 nan 8.250 nan 0.000 0.479 29 E N 1.319 121.495 120.200 -0.040 0.000 2.568 29 E HA 0.114 4.471 4.350 0.013 0.000 0.220 29 E C 0.070 176.249 176.600 -0.703 0.000 0.869 29 E CA 0.150 56.338 56.400 -0.353 0.000 1.268 29 E CB 0.620 30.076 29.700 -0.406 0.000 1.252 29 E HN 0.488 nan 8.360 nan 0.000 0.606 30 I N 3.338 123.591 120.570 -0.528 0.000 2.256 30 I HA 0.097 4.274 4.170 0.013 0.000 0.294 30 I C 1.028 176.935 176.117 -0.350 0.000 1.127 30 I CA -0.035 61.047 61.300 -0.364 0.000 1.247 30 I CB 0.115 37.951 38.000 -0.273 0.000 1.460 30 I HN -0.017 nan 8.210 nan 0.000 0.511 31 H N 2.709 121.839 119.070 0.099 0.000 2.615 31 H HA 0.151 4.714 4.556 0.012 0.000 0.275 31 H C 0.976 176.443 175.328 0.232 0.000 0.981 31 H CA 0.428 56.559 56.048 0.139 0.000 1.252 31 H CB 0.541 30.349 29.762 0.076 0.000 1.447 31 H HN 0.471 nan 8.280 nan 0.000 0.498 32 T N -1.914 112.796 114.554 0.259 0.000 2.930 32 T HA 0.368 4.725 4.350 0.013 0.000 0.290 32 T C 1.490 176.216 174.700 0.043 0.000 1.052 32 T CA -0.625 61.537 62.100 0.104 0.000 1.017 32 T CB 2.114 71.011 68.868 0.047 0.000 1.137 32 T HN -0.180 nan 8.240 nan 0.000 0.511 33 V N 1.510 121.304 119.914 -0.200 0.000 2.392 33 V HA -0.041 4.086 4.120 0.013 0.000 0.249 33 V C -0.690 175.383 176.094 -0.034 0.000 1.059 33 V CA 1.550 63.726 62.300 -0.207 0.000 1.051 33 V CB -1.650 29.997 31.823 -0.293 0.000 0.658 33 V HN 0.751 nan 8.190 nan 0.000 0.455 34 P HA -0.095 nan 4.420 nan 0.000 0.220 34 P C 1.073 178.384 177.300 0.018 0.000 1.148 34 P CA 1.160 64.254 63.100 -0.010 0.000 0.803 34 P CB -0.079 31.612 31.700 -0.015 0.000 0.782 35 D N -1.471 118.953 120.400 0.041 0.000 2.309 35 D HA -0.106 4.542 4.640 0.013 0.000 0.212 35 D C 1.718 178.067 176.300 0.081 0.000 0.968 35 D CA 0.876 54.897 54.000 0.035 0.000 0.882 35 D CB -0.315 40.492 40.800 0.011 0.000 0.918 35 D HN 0.121 nan 8.370 nan 0.000 0.503 36 M N -0.034 119.642 119.600 0.127 0.000 2.279 36 M HA -0.036 4.452 4.480 0.013 0.000 0.264 36 M C 2.232 178.605 176.300 0.121 0.000 1.062 36 M CA 0.874 56.294 55.300 0.199 0.000 1.099 36 M CB -1.161 31.550 32.600 0.185 0.000 1.394 36 M HN 0.011 nan 8.290 nan 0.000 0.426 37 G N 1.155 109.974 108.800 0.033 0.000 2.394 37 G HA2 -0.205 3.763 3.960 0.013 0.000 0.215 37 G HA3 -0.205 3.763 3.960 0.013 0.000 0.215 37 G C 1.585 176.453 174.900 -0.053 0.000 1.165 37 G CA 0.862 45.938 45.100 -0.039 0.000 0.784 37 G HN 0.607 nan 8.290 nan 0.000 0.535 38 K N -0.395 119.996 120.400 -0.015 0.000 2.097 38 K HA -0.093 4.235 4.320 0.013 0.000 0.205 38 K C 2.279 178.872 176.600 -0.012 0.000 1.050 38 K CA 1.084 57.351 56.287 -0.033 0.000 0.938 38 K CB -0.596 31.878 32.500 -0.044 0.000 0.718 38 K HN 0.536 nan 8.250 nan 0.000 0.442 39 W N 2.583 123.771 121.300 -0.187 0.000 2.354 39 W HA -0.193 4.474 4.660 0.012 0.000 0.315 39 W C 1.233 177.640 176.519 -0.187 0.000 1.206 39 W CA 1.388 58.636 57.345 -0.162 0.000 1.290 39 W CB -0.073 29.330 29.460 -0.095 0.000 1.152 39 W HN -0.014 nan 8.180 nan 0.000 0.489 40 K N 0.288 120.344 120.400 -0.573 0.000 2.152 40 K HA -0.166 4.161 4.320 0.013 0.000 0.206 40 K C 2.058 178.211 176.600 -0.744 0.000 1.048 40 K CA 1.642 57.278 56.287 -1.085 0.000 0.933 40 K CB -0.264 31.810 32.500 -0.709 0.000 0.721 40 K HN 0.161 nan 8.250 nan 0.000 0.447 41 R N 0.898 121.185 120.500 -0.354 0.000 2.317 41 R HA 0.058 4.406 4.340 0.013 0.000 0.208 41 R C 0.466 176.707 176.300 -0.099 0.000 0.914 41 R CA 0.003 55.986 56.100 -0.195 0.000 1.060 41 R CB 0.379 30.609 30.300 -0.116 0.000 1.015 41 R HN 0.141 nan 8.270 nan 0.000 0.498 42 S N -0.236 115.410 115.700 -0.090 0.000 2.614 42 S HA -0.009 4.469 4.470 0.013 0.000 0.265 42 S C 1.059 175.682 174.600 0.038 0.000 1.303 42 S CA -0.695 57.508 58.200 0.005 0.000 1.000 42 S CB 1.720 64.974 63.200 0.089 0.000 0.935 42 S HN 0.045 nan 8.310 nan 0.000 0.551 43 Q N 1.592 121.392 119.800 -0.000 0.000 2.119 43 Q HA 0.000 4.348 4.340 0.013 0.000 0.201 43 Q C 2.160 178.204 176.000 0.074 0.000 0.972 43 Q CA 2.113 57.917 55.803 0.001 0.000 0.847 43 Q CB -1.077 27.555 28.738 -0.176 0.000 0.903 43 Q HN 0.934 nan 8.270 nan 0.000 0.433 44 A N -0.423 122.497 122.820 0.167 0.000 1.883 44 A HA -0.232 4.096 4.320 0.013 0.000 0.217 44 A C 2.057 179.783 177.584 0.237 0.000 1.186 44 A CA 1.673 53.905 52.037 0.325 0.000 0.624 44 A CB -1.253 18.169 19.000 0.702 0.000 0.822 44 A HN 0.656 nan 8.150 nan 0.000 0.444 45 Y N 0.433 120.679 120.300 -0.089 0.000 2.145 45 Y HA -0.078 4.479 4.550 0.013 0.000 0.286 45 Y C 2.678 178.468 175.900 -0.185 0.000 1.145 45 Y CA 1.429 59.211 58.100 -0.530 0.000 1.148 45 Y CB -0.453 37.402 38.460 -1.008 0.000 0.981 45 Y HN 0.320 nan 8.280 nan 0.000 0.507 46 A N 0.136 122.991 122.820 0.058 0.000 1.877 46 A HA -0.203 4.125 4.320 0.013 0.000 0.216 46 A C 1.941 179.523 177.584 -0.003 0.000 1.186 46 A CA 2.060 54.119 52.037 0.037 0.000 0.620 46 A CB -0.852 18.191 19.000 0.071 0.000 0.822 46 A HN 0.547 nan 8.150 nan 0.000 0.443 47 D N -1.888 118.535 120.400 0.038 0.000 2.144 47 D HA -0.132 4.515 4.640 0.013 0.000 0.200 47 D C 1.695 178.036 176.300 0.068 0.000 0.978 47 D CA 1.470 55.499 54.000 0.049 0.000 0.833 47 D CB -0.385 40.446 40.800 0.051 0.000 0.961 47 D HN 0.626 nan 8.370 nan 0.000 0.470 48 Y N 0.868 121.138 120.300 -0.050 0.000 2.133 48 Y HA -0.158 4.399 4.550 0.012 0.000 0.287 48 Y C 2.254 178.145 175.900 -0.014 0.000 1.134 48 Y CA 1.002 59.104 58.100 0.003 0.000 1.133 48 Y CB -0.257 38.204 38.460 0.001 0.000 0.987 48 Y HN -0.162 nan 8.280 nan 0.000 0.502 49 I N 0.519 121.024 120.570 -0.108 0.000 2.315 49 I HA -0.128 4.049 4.170 0.013 0.000 0.248 49 I C 2.457 178.522 176.117 -0.087 0.000 1.117 49 I CA 1.799 62.995 61.300 -0.172 0.000 1.404 49 I CB -1.017 36.731 38.000 -0.420 0.000 1.071 49 I HN 0.331 nan 8.210 nan 0.000 0.419 50 G N -0.366 108.405 108.800 -0.048 0.000 2.422 50 G HA2 -0.333 3.635 3.960 0.013 0.000 0.218 50 G HA3 -0.333 3.635 3.960 0.013 0.000 0.218 50 G C 1.684 176.599 174.900 0.024 0.000 1.146 50 G CA 0.874 45.972 45.100 -0.003 0.000 0.769 50 G HN 0.428 nan 8.290 nan 0.000 0.547 51 F N 1.496 121.362 119.950 -0.140 0.000 2.075 51 F HA -0.046 4.489 4.527 0.013 0.000 0.297 51 F C 2.443 178.173 175.800 -0.116 0.000 1.113 51 F CA 0.851 58.757 58.000 -0.156 0.000 1.218 51 F CB -0.156 38.717 39.000 -0.212 0.000 0.984 51 F HN -0.000 nan 8.300 nan 0.000 0.472 52 I N 0.648 121.133 120.570 -0.142 0.000 2.208 52 I HA -0.303 3.875 4.170 0.013 0.000 0.245 52 I C 2.513 178.654 176.117 0.040 0.000 1.097 52 I CA 1.458 62.718 61.300 -0.067 0.000 1.363 52 I CB -1.599 36.324 38.000 -0.128 0.000 1.051 52 I HN 0.268 nan 8.210 nan 0.000 0.413 53 L N -0.316 120.896 121.223 -0.019 0.000 2.156 53 L HA -0.140 4.208 4.340 0.013 0.000 0.208 53 L C 2.473 179.315 176.870 -0.046 0.000 1.095 53 L CA 1.148 55.989 54.840 0.003 0.000 0.770 53 L CB -0.889 41.172 42.059 0.002 0.000 0.914 53 L HN 0.219 nan 8.230 nan 0.000 0.439 54 T N 0.464 114.953 114.554 -0.107 0.000 2.777 54 T HA -0.104 4.253 4.350 0.013 0.000 0.266 54 T C 2.011 176.560 174.700 -0.252 0.000 1.040 54 T CA 1.061 63.072 62.100 -0.148 0.000 1.141 54 T CB -0.150 68.637 68.868 -0.135 0.000 0.868 54 T HN 0.183 nan 8.240 nan 0.000 0.444 55 L N 1.132 122.113 121.223 -0.403 0.000 2.093 55 L HA -0.095 4.252 4.340 0.013 0.000 0.208 55 L C 2.605 179.178 176.870 -0.494 0.000 1.085 55 L CA 1.197 55.657 54.840 -0.635 0.000 0.755 55 L CB -0.704 40.694 42.059 -1.103 0.000 0.904 55 L HN 0.289 nan 8.230 nan 0.000 0.435 56 N N 0.470 119.091 118.700 -0.132 0.000 2.069 56 N HA -0.262 4.485 4.740 0.013 0.000 0.191 56 N C 1.792 177.278 175.510 -0.041 0.000 1.031 56 N CA 1.525 54.632 53.050 0.096 0.000 0.852 56 N CB 0.043 38.660 38.487 0.216 0.000 1.018 56 N HN 0.154 nan 8.380 nan 0.000 0.423 57 E N -0.560 119.593 120.200 -0.077 0.000 2.077 57 E HA -0.018 4.340 4.350 0.013 0.000 0.193 57 E C 1.908 178.418 176.600 -0.151 0.000 0.989 57 E CA 1.549 57.899 56.400 -0.083 0.000 0.800 57 E CB -0.950 28.706 29.700 -0.072 0.000 0.746 57 E HN 0.457 nan 8.360 nan 0.000 0.452 58 G N 0.061 108.718 108.800 -0.238 0.000 2.422 58 G HA2 -0.219 3.749 3.960 0.013 0.000 0.218 58 G HA3 -0.219 3.749 3.960 0.013 0.000 0.218 58 G C 1.524 176.185 174.900 -0.398 0.000 1.146 58 G CA 1.344 46.256 45.100 -0.313 0.000 0.769 58 G HN 0.372 nan 8.290 nan 0.000 0.547 59 V N -1.857 117.805 119.914 -0.421 0.000 3.623 59 V HA 0.335 4.462 4.120 0.013 0.000 0.271 59 V C 1.060 177.080 176.094 -0.122 0.000 1.248 59 V CA -0.056 61.999 62.300 -0.409 0.000 1.156 59 V CB -0.631 30.939 31.823 -0.423 0.000 0.870 59 V HN 0.187 nan 8.190 nan 0.000 0.453 60 K N 1.763 122.104 120.400 -0.098 0.000 2.466 60 K HA 0.226 4.554 4.320 0.013 0.000 0.278 60 K C 1.307 177.908 176.600 0.001 0.000 1.048 60 K CA 1.092 57.370 56.287 -0.014 0.000 1.088 60 K CB -0.222 32.271 32.500 -0.013 0.000 0.884 60 K HN 0.848 nan 8.250 nan 0.000 0.478 61 G N 3.406 112.242 108.800 0.059 0.000 2.168 61 G HA2 -0.307 3.660 3.960 0.013 0.000 0.257 61 G HA3 -0.307 3.660 3.960 0.013 0.000 0.257 61 G C -0.464 174.509 174.900 0.121 0.000 0.997 61 G CA 0.593 45.745 45.100 0.086 0.000 0.708 61 G HN 0.602 nan 8.290 nan 0.000 0.520 62 K N 0.139 120.622 120.400 0.139 0.000 2.221 62 K HA 0.479 4.806 4.320 0.013 0.000 0.258 62 K C 0.361 177.090 176.600 0.215 0.000 0.944 62 K CA -0.834 55.556 56.287 0.171 0.000 0.823 62 K CB 1.766 34.235 32.500 -0.051 0.000 1.113 62 K HN 0.153 nan 8.250 nan 0.000 0.431 63 K N 1.881 122.350 120.400 0.115 0.000 2.126 63 K HA 0.182 4.510 4.320 0.013 0.000 0.257 63 K C 1.157 177.510 176.600 -0.412 0.000 1.007 63 K CA -0.337 55.782 56.287 -0.279 0.000 0.928 63 K CB 0.692 33.044 32.500 -0.248 0.000 1.013 63 K HN 0.430 nan 8.250 nan 0.000 0.473 64 L N 1.088 121.856 121.223 -0.758 0.000 2.261 64 L HA -0.160 4.188 4.340 0.013 0.000 0.216 64 L C 1.850 178.619 176.870 -0.167 0.000 1.114 64 L CA 1.363 55.702 54.840 -0.836 0.000 0.777 64 L CB -0.502 41.210 42.059 -0.578 0.000 0.910 64 L HN 0.811 nan 8.230 nan 0.000 0.440 65 T N -3.666 110.834 114.554 -0.091 0.000 3.206 65 T HA 0.058 4.415 4.350 0.013 0.000 0.253 65 T C 0.253 175.014 174.700 0.102 0.000 1.042 65 T CA -0.503 61.604 62.100 0.012 0.000 0.931 65 T CB -0.644 68.184 68.868 -0.066 0.000 1.029 65 T HN 0.034 nan 8.240 nan 0.000 0.564 66 F N 2.578 122.604 119.950 0.126 0.000 2.553 66 F HA 0.222 4.756 4.527 0.012 0.000 0.356 66 F C 0.583 176.443 175.800 0.099 0.000 1.142 66 F CA -0.503 57.604 58.000 0.178 0.000 1.322 66 F CB 0.551 39.768 39.000 0.361 0.000 1.126 66 F HN 0.117 nan 8.300 nan 0.000 0.599 67 E N 5.973 125.773 120.200 -0.668 0.000 1.814 67 E HA 0.038 4.395 4.350 0.013 0.000 0.264 67 E C -1.328 175.108 176.600 -0.274 0.000 1.179 67 E CA -0.204 55.902 56.400 -0.491 0.000 0.972 67 E CB -0.034 29.398 29.700 -0.448 0.000 1.077 67 E HN 0.490 nan 8.360 nan 0.000 0.417 68 Y N 0.243 120.627 120.300 0.140 0.000 2.453 68 Y HA 0.530 5.087 4.550 0.011 0.000 0.326 68 Y C 0.280 176.229 175.900 0.082 0.000 1.186 68 Y CA -1.633 56.595 58.100 0.213 0.000 1.200 68 Y CB 0.627 39.240 38.460 0.256 0.000 1.247 68 Y HN 0.027 nan 8.280 nan 0.000 0.482 69 R N 1.297 121.940 120.500 0.237 0.000 2.543 69 R HA 0.417 4.765 4.340 0.013 0.000 0.277 69 R C -1.206 175.217 176.300 0.205 0.000 1.074 69 R CA -0.742 55.436 56.100 0.130 0.000 1.076 69 R CB 1.168 31.522 30.300 0.090 0.000 0.993 69 R HN 0.662 nan 8.270 nan 0.000 0.459 70 V N 1.834 121.820 119.914 0.120 0.000 2.350 70 V HA 0.154 4.281 4.120 0.013 0.000 0.285 70 V C 0.591 176.732 176.094 0.077 0.000 1.014 70 V CA -0.526 61.856 62.300 0.137 0.000 0.831 70 V CB 1.529 33.419 31.823 0.112 0.000 1.000 70 V HN 0.811 nan 8.190 nan 0.000 0.433 71 S N 2.691 118.433 115.700 0.071 0.000 2.645 71 S HA 0.220 4.697 4.470 0.013 0.000 0.266 71 S C 1.237 175.862 174.600 0.042 0.000 1.258 71 S CA -0.047 58.180 58.200 0.045 0.000 0.990 71 S CB 1.391 64.610 63.200 0.033 0.000 0.967 71 S HN 0.896 nan 8.310 nan 0.000 0.556 72 E N 1.229 121.447 120.200 0.031 0.000 2.110 72 E HA -0.125 4.232 4.350 0.013 0.000 0.193 72 E C 2.002 178.620 176.600 0.031 0.000 0.988 72 E CA 1.187 57.604 56.400 0.029 0.000 0.804 72 E CB -0.387 29.327 29.700 0.023 0.000 0.745 72 E HN 0.732 nan 8.360 nan 0.000 0.458 73 A N 1.280 124.114 122.820 0.024 0.000 1.902 73 A HA -0.177 4.151 4.320 0.013 0.000 0.217 73 A C 2.102 179.707 177.584 0.035 0.000 1.181 73 A CA 1.164 53.212 52.037 0.018 0.000 0.623 73 A CB -0.473 18.525 19.000 -0.004 0.000 0.818 73 A HN 0.291 nan 8.150 nan 0.000 0.443 74 I N 0.213 120.810 120.570 0.045 0.000 2.179 74 I HA -0.238 3.939 4.170 0.013 0.000 0.242 74 I C 2.351 178.519 176.117 0.084 0.000 1.088 74 I CA 1.777 63.120 61.300 0.071 0.000 1.357 74 I CB -1.639 36.413 38.000 0.086 0.000 1.051 74 I HN 0.489 nan 8.210 nan 0.000 0.409 75 E N 0.488 120.731 120.200 0.070 0.000 2.110 75 E HA -0.211 4.146 4.350 0.013 0.000 0.193 75 E C 2.087 178.721 176.600 0.058 0.000 0.988 75 E CA 0.884 57.322 56.400 0.063 0.000 0.804 75 E CB 0.001 29.729 29.700 0.047 0.000 0.745 75 E HN 0.338 nan 8.360 nan 0.000 0.458 76 K N 0.635 121.067 120.400 0.054 0.000 2.097 76 K HA -0.068 4.259 4.320 0.013 0.000 0.205 76 K C 2.186 178.834 176.600 0.080 0.000 1.050 76 K CA 0.688 57.007 56.287 0.052 0.000 0.938 76 K CB -0.301 32.225 32.500 0.042 0.000 0.718 76 K HN 0.198 nan 8.250 nan 0.000 0.442 77 L N 0.442 121.728 121.223 0.106 0.000 2.056 77 L HA -0.158 4.189 4.340 0.013 0.000 0.207 77 L C 2.380 179.354 176.870 0.173 0.000 1.078 77 L CA 0.748 55.692 54.840 0.174 0.000 0.749 77 L CB -0.459 41.713 42.059 0.187 0.000 0.901 77 L HN -0.130 nan 8.230 nan 0.000 0.433 78 V N -0.014 119.981 119.914 0.134 0.000 2.343 78 V HA -0.313 3.815 4.120 0.013 0.000 0.247 78 V C 2.731 178.864 176.094 0.065 0.000 1.051 78 V CA 1.812 64.178 62.300 0.111 0.000 1.036 78 V CB -0.871 31.008 31.823 0.094 0.000 0.654 78 V HN 0.497 nan 8.190 nan 0.000 0.451 79 A N -0.348 122.500 122.820 0.046 0.000 1.908 79 A HA -0.229 4.099 4.320 0.013 0.000 0.218 79 A C 2.260 179.831 177.584 -0.023 0.000 1.181 79 A CA 2.181 54.221 52.037 0.005 0.000 0.627 79 A CB -0.590 18.413 19.000 0.004 0.000 0.818 79 A HN 0.523 nan 8.150 nan 0.000 0.445 80 L N -0.417 120.817 121.223 0.017 0.000 2.012 80 L HA -0.194 4.154 4.340 0.013 0.000 0.210 80 L C 2.408 179.257 176.870 -0.035 0.000 1.073 80 L CA 1.747 56.583 54.840 -0.006 0.000 0.748 80 L CB -0.267 41.848 42.059 0.093 0.000 0.891 80 L HN 0.439 nan 8.230 nan 0.000 0.431 81 L N -0.076 121.174 121.223 0.046 0.000 2.131 81 L HA -0.220 4.127 4.340 0.013 0.000 0.210 81 L C 2.283 179.130 176.870 -0.039 0.000 1.092 81 L CA 0.967 55.829 54.840 0.037 0.000 0.759 81 L CB -0.811 41.301 42.059 0.088 0.000 0.903 81 L HN 0.390 nan 8.230 nan 0.000 0.435 82 N N -0.630 118.036 118.700 -0.057 0.000 2.244 82 N HA -0.122 4.626 4.740 0.013 0.000 0.183 82 N C 1.853 177.260 175.510 -0.172 0.000 1.016 82 N CA 1.587 54.586 53.050 -0.086 0.000 0.866 82 N CB -0.378 38.073 38.487 -0.060 0.000 0.980 82 N HN 0.261 nan 8.380 nan 0.000 0.430 83 T N 1.612 115.998 114.554 -0.280 0.000 2.737 83 T HA -0.049 4.309 4.350 0.013 0.000 0.265 83 T C 1.937 176.180 174.700 -0.762 0.000 1.038 83 T CA 0.518 62.267 62.100 -0.584 0.000 1.144 83 T CB -0.232 68.215 68.868 -0.701 0.000 0.866 83 T HN 0.005 nan 8.240 nan 0.000 0.434 84 L N 1.465 122.414 121.223 -0.455 0.000 2.013 84 L HA -0.124 4.223 4.340 0.013 0.000 0.212 84 L C 2.272 179.285 176.870 0.237 0.000 1.073 84 L CA 1.789 56.627 54.840 -0.004 0.000 0.753 84 L CB -0.987 41.194 42.059 0.205 0.000 0.890 84 L HN 0.298 nan 8.230 nan 0.000 0.432 85 D N -0.989 119.431 120.400 0.034 0.000 2.097 85 D HA -0.251 4.397 4.640 0.013 0.000 0.195 85 D C 2.425 178.754 176.300 0.048 0.000 0.989 85 D CA 1.253 55.259 54.000 0.009 0.000 0.827 85 D CB -0.025 40.742 40.800 -0.055 0.000 0.966 85 D HN 0.164 nan 8.370 nan 0.000 0.456 86 R N -0.692 119.804 120.500 -0.006 0.000 2.091 86 R HA -0.160 4.187 4.340 0.013 0.000 0.238 86 R C 1.961 178.400 176.300 0.233 0.000 1.136 86 R CA 1.571 57.698 56.100 0.044 0.000 0.959 86 R CB -0.427 29.851 30.300 -0.036 0.000 0.856 86 R HN 0.318 nan 8.270 nan 0.000 0.437 87 W N 0.865 122.271 121.300 0.177 0.000 2.350 87 W HA -0.105 4.557 4.660 0.003 0.000 0.289 87 W C 1.935 178.673 176.519 0.366 0.000 1.215 87 W CA 0.522 58.016 57.345 0.248 0.000 1.236 87 W CB -0.648 28.948 29.460 0.227 0.000 1.130 87 W HN 0.180 nan 8.180 nan 0.000 0.541 88 I N 0.064 120.932 120.570 0.498 0.000 2.179 88 I HA -0.288 3.890 4.170 0.013 0.000 0.242 88 I C 2.060 178.262 176.117 0.141 0.000 1.088 88 I CA 1.537 62.962 61.300 0.208 0.000 1.357 88 I CB -0.632 37.288 38.000 -0.134 0.000 1.051 88 I HN -0.199 nan 8.210 nan 0.000 0.409 89 D N 0.979 121.441 120.400 0.104 0.000 2.144 89 D HA -0.178 4.470 4.640 0.013 0.000 0.199 89 D C 1.887 178.249 176.300 0.103 0.000 0.984 89 D CA 1.249 55.287 54.000 0.063 0.000 0.834 89 D CB -0.254 40.572 40.800 0.043 0.000 0.955 89 D HN 0.476 nan 8.370 nan 0.000 0.465 90 E N -0.402 119.899 120.200 0.168 0.000 2.511 90 E HA 0.005 4.362 4.350 0.013 0.000 0.196 90 E C 0.009 176.699 176.600 0.150 0.000 1.066 90 E CA 0.454 56.945 56.400 0.153 0.000 0.871 90 E CB 0.289 30.103 29.700 0.189 0.000 0.863 90 E HN 0.024 nan 8.360 nan 0.000 0.520 91 T N 3.178 117.854 114.554 0.202 0.000 3.401 91 T HA 0.171 4.528 4.350 0.013 0.000 0.341 91 T C -2.509 172.341 174.700 0.250 0.000 1.674 91 T CA -1.284 60.950 62.100 0.224 0.000 1.600 91 T CB 0.886 69.942 68.868 0.314 0.000 0.974 91 T HN 0.028 nan 8.240 nan 0.000 0.672 92 P HA 0.215 nan 4.420 nan 0.000 0.269 92 P C -2.759 174.642 177.300 0.169 0.000 1.209 92 P CA -1.210 61.956 63.100 0.110 0.000 0.776 92 P CB -0.076 31.659 31.700 0.059 0.000 0.876 93 P HA -0.008 nan 4.420 nan 0.000 0.267 93 P C -0.243 177.128 177.300 0.119 0.000 1.200 93 P CA 0.094 63.307 63.100 0.188 0.000 0.772 93 P CB 0.179 31.936 31.700 0.094 0.000 0.855 94 V N -0.928 119.056 119.914 0.117 0.000 2.713 94 V HA 0.476 4.603 4.120 0.013 0.000 0.307 94 V C 0.038 176.166 176.094 0.058 0.000 1.052 94 V CA -0.979 61.366 62.300 0.075 0.000 0.967 94 V CB 1.512 33.376 31.823 0.068 0.000 1.019 94 V HN 0.324 nan 8.190 nan 0.000 0.459 95 D N 2.517 122.940 120.400 0.039 0.000 2.382 95 D HA 0.495 5.143 4.640 0.013 0.000 0.245 95 D C -0.105 176.213 176.300 0.030 0.000 1.120 95 D CA 0.354 54.370 54.000 0.028 0.000 0.890 95 D CB 0.714 41.524 40.800 0.017 0.000 1.201 95 D HN 0.946 nan 8.370 nan 0.000 0.433 96 Q N 1.425 121.240 119.800 0.025 0.000 2.575 96 Q HA 0.430 4.777 4.340 0.013 0.000 0.290 96 Q C -2.406 173.603 176.000 0.015 0.000 0.963 96 Q CA -1.326 54.493 55.803 0.027 0.000 0.783 96 Q CB 1.171 29.934 28.738 0.042 0.000 1.467 96 Q HN 0.110 nan 8.270 nan 0.000 0.402 97 P HA -0.029 nan 4.420 nan 0.000 0.217 97 P C 0.241 177.543 177.300 0.003 0.000 1.154 97 P CA 0.733 63.839 63.100 0.009 0.000 0.841 97 P CB 0.167 31.877 31.700 0.016 0.000 0.788 98 S N 0.519 116.234 115.700 0.026 0.000 2.549 98 S HA 0.037 4.514 4.470 0.013 0.000 0.286 98 S C 0.980 175.558 174.600 -0.037 0.000 1.314 98 S CA -0.310 57.912 58.200 0.036 0.000 1.062 98 S CB 0.100 63.368 63.200 0.113 0.000 0.865 98 S HN -0.080 nan 8.310 nan 0.000 0.498 99 R N 3.254 123.642 120.500 -0.186 0.000 2.426 99 R HA 0.254 4.601 4.340 0.013 0.000 0.263 99 R C -0.434 175.561 176.300 -0.509 0.000 0.961 99 R CA 0.079 55.978 56.100 -0.335 0.000 1.086 99 R CB -0.886 29.175 30.300 -0.399 0.000 1.186 99 R HN 0.511 nan 8.270 nan 0.000 0.537 100 F N -0.106 119.858 119.950 0.023 0.000 2.808 100 F HA 0.492 5.027 4.527 0.012 0.000 0.257 100 F C 1.741 177.561 175.800 0.034 0.000 1.286 100 F CA -0.892 57.124 58.000 0.026 0.000 0.999 100 F CB -0.791 38.222 39.000 0.022 0.000 2.005 100 F HN -0.039 nan 8.300 nan 0.000 0.528 101 G N 1.367 110.333 108.800 0.276 0.000 2.265 101 G HA2 -0.041 3.926 3.960 0.013 0.000 0.240 101 G HA3 -0.041 3.926 3.960 0.013 0.000 0.240 101 G C -0.276 174.709 174.900 0.143 0.000 1.270 101 G CA -0.308 44.883 45.100 0.151 0.000 0.901 101 G HN 0.459 nan 8.290 nan 0.000 0.507 102 N N 1.784 120.587 118.700 0.172 0.000 2.497 102 N HA 0.006 4.753 4.740 0.013 0.000 0.271 102 N C 1.743 177.349 175.510 0.159 0.000 1.142 102 N CA -0.330 52.830 53.050 0.183 0.000 0.965 102 N CB 0.757 39.403 38.487 0.265 0.000 1.077 102 N HN 0.661 nan 8.380 nan 0.000 0.462 103 K N 2.493 122.962 120.400 0.115 0.000 2.360 103 K HA -0.115 4.213 4.320 0.013 0.000 0.201 103 K C 1.470 178.101 176.600 0.053 0.000 1.046 103 K CA 1.088 57.427 56.287 0.086 0.000 0.945 103 K CB -0.121 32.420 32.500 0.068 0.000 0.750 103 K HN 0.456 nan 8.250 nan 0.000 0.464 104 A N 1.432 124.292 122.820 0.067 0.000 2.076 104 A HA -0.198 4.129 4.320 0.013 0.000 0.220 104 A C 1.955 179.343 177.584 -0.327 0.000 1.160 104 A CA 1.069 53.113 52.037 0.013 0.000 0.653 104 A CB -0.818 18.322 19.000 0.233 0.000 0.801 104 A HN 0.566 nan 8.150 nan 0.000 0.455 105 Y N 0.652 120.537 120.300 -0.692 0.000 2.207 105 Y HA -0.251 4.308 4.550 0.015 0.000 0.287 105 Y C 2.388 178.172 175.900 -0.193 0.000 1.156 105 Y CA 2.118 59.684 58.100 -0.890 0.000 1.182 105 Y CB -0.198 37.973 38.460 -0.482 0.000 0.979 105 Y HN 0.303 nan 8.280 nan 0.000 0.521 106 R N -0.863 119.647 120.500 0.016 0.000 2.092 106 R HA -0.112 4.236 4.340 0.013 0.000 0.231 106 R C 2.127 178.404 176.300 -0.039 0.000 1.119 106 R CA 1.765 57.896 56.100 0.052 0.000 0.970 106 R CB -0.563 29.789 30.300 0.086 0.000 0.864 106 R HN 0.297 nan 8.270 nan 0.000 0.440 107 T N 0.104 114.618 114.554 -0.067 0.000 2.708 107 T HA -0.197 4.160 4.350 0.013 0.000 0.266 107 T C 1.219 175.839 174.700 -0.133 0.000 1.037 107 T CA 1.328 63.379 62.100 -0.082 0.000 1.146 107 T CB -0.303 68.543 68.868 -0.036 0.000 0.865 107 T HN 0.481 nan 8.240 nan 0.000 0.435 108 W N 0.869 121.991 121.300 -0.297 0.000 2.355 108 W HA -0.178 4.492 4.660 0.016 0.000 0.309 108 W C 2.102 178.434 176.519 -0.312 0.000 1.206 108 W CA 0.792 57.974 57.345 -0.271 0.000 1.284 108 W CB -0.682 28.619 29.460 -0.265 0.000 1.145 108 W HN 0.265 nan 8.180 nan 0.000 0.502 109 Y N 1.298 121.303 120.300 -0.492 0.000 2.207 109 Y HA -0.213 4.347 4.550 0.017 0.000 0.287 109 Y C 2.403 177.998 175.900 -0.508 0.000 1.156 109 Y CA 2.692 60.417 58.100 -0.626 0.000 1.182 109 Y CB -1.057 37.179 38.460 -0.374 0.000 0.979 109 Y HN 0.026 nan 8.280 nan 0.000 0.521 110 A N -0.034 122.549 122.820 -0.396 0.000 1.940 110 A HA -0.260 4.067 4.320 0.013 0.000 0.219 110 A C 2.166 179.426 177.584 -0.540 0.000 1.176 110 A CA 2.048 53.861 52.037 -0.374 0.000 0.631 110 A CB -0.678 18.189 19.000 -0.222 0.000 0.814 110 A HN 0.424 nan 8.150 nan 0.000 0.446 111 K N -0.371 119.608 120.400 -0.702 0.000 2.026 111 K HA -0.099 4.229 4.320 0.013 0.000 0.208 111 K C 1.781 177.887 176.600 -0.825 0.000 1.048 111 K CA 1.550 57.291 56.287 -0.910 0.000 0.929 111 K CB -0.583 31.080 32.500 -1.396 0.000 0.713 111 K HN 0.347 nan 8.250 nan 0.000 0.439 112 L N 1.126 121.846 121.223 -0.839 0.000 2.046 112 L HA -0.135 4.213 4.340 0.013 0.000 0.208 112 L C 1.735 178.290 176.870 -0.526 0.000 1.077 112 L CA 2.260 56.768 54.840 -0.553 0.000 0.747 112 L CB -0.971 40.618 42.059 -0.783 0.000 0.896 112 L HN 0.337 nan 8.230 nan 0.000 0.432 113 D N -0.898 119.059 120.400 -0.739 0.000 2.117 113 D HA -0.196 4.451 4.640 0.013 0.000 0.197 113 D C 1.961 178.086 176.300 -0.292 0.000 0.987 113 D CA 1.216 54.911 54.000 -0.508 0.000 0.829 113 D CB 0.097 40.608 40.800 -0.482 0.000 0.961 113 D HN 0.399 nan 8.370 nan 0.000 0.460 114 E N 0.011 120.029 120.200 -0.303 0.000 2.112 114 E HA -0.058 4.300 4.350 0.013 0.000 0.190 114 E C 1.639 178.146 176.600 -0.154 0.000 0.979 114 E CA 0.688 56.964 56.400 -0.208 0.000 0.814 114 E CB -0.038 29.527 29.700 -0.224 0.000 0.762 114 E HN 0.427 nan 8.360 nan 0.000 0.460 115 E N 0.200 120.305 120.200 -0.159 0.000 2.474 115 E HA 0.177 4.535 4.350 0.013 0.000 0.195 115 E C 1.649 178.251 176.600 0.004 0.000 1.039 115 E CA 0.261 56.640 56.400 -0.035 0.000 0.881 115 E CB 0.334 30.082 29.700 0.080 0.000 0.970 115 E HN 0.112 nan 8.360 nan 0.000 0.486 116 A N 1.737 124.524 122.820 -0.055 0.000 1.884 116 A HA -0.284 4.044 4.320 0.013 0.000 0.219 116 A C 2.068 179.649 177.584 -0.004 0.000 1.197 116 A CA 1.821 53.834 52.037 -0.040 0.000 0.637 116 A CB -0.402 18.550 19.000 -0.081 0.000 0.827 116 A HN 0.225 nan 8.150 nan 0.000 0.450 117 E N -0.509 119.684 120.200 -0.012 0.000 2.047 117 E HA -0.163 4.194 4.350 0.013 0.000 0.191 117 E C 1.873 178.480 176.600 0.011 0.000 0.987 117 E CA 1.014 57.414 56.400 0.001 0.000 0.799 117 E CB -0.217 29.475 29.700 -0.013 0.000 0.752 117 E HN 0.556 nan 8.360 nan 0.000 0.449 118 N N 0.803 119.511 118.700 0.012 0.000 2.205 118 N HA -0.140 4.608 4.740 0.013 0.000 0.186 118 N C 1.912 177.443 175.510 0.035 0.000 1.015 118 N CA 0.834 53.897 53.050 0.022 0.000 0.862 118 N CB -0.154 38.350 38.487 0.027 0.000 0.986 118 N HN 0.167 nan 8.380 nan 0.000 0.429 119 L N 0.206 121.457 121.223 0.046 0.000 2.027 119 L HA -0.085 4.262 4.340 0.013 0.000 0.206 119 L C 2.176 179.083 176.870 0.062 0.000 1.074 119 L CA 0.708 55.575 54.840 0.045 0.000 0.745 119 L CB -0.378 41.703 42.059 0.036 0.000 0.898 119 L HN -0.050 nan 8.230 nan 0.000 0.433 120 V N 0.116 120.077 119.914 0.079 0.000 2.490 120 V HA -0.262 3.866 4.120 0.013 0.000 0.250 120 V C 2.655 178.785 176.094 0.059 0.000 1.061 120 V CA 1.575 63.949 62.300 0.122 0.000 1.064 120 V CB -0.837 31.079 31.823 0.155 0.000 0.670 120 V HN 0.482 nan 8.190 nan 0.000 0.461 121 A N 0.707 123.544 122.820 0.029 0.000 2.070 121 A HA -0.195 4.133 4.320 0.013 0.000 0.220 121 A C 2.405 179.995 177.584 0.010 0.000 1.159 121 A CA 2.088 54.128 52.037 0.005 0.000 0.656 121 A CB -0.744 18.257 19.000 0.002 0.000 0.800 121 A HN 0.656 nan 8.150 nan 0.000 0.453 122 T N -3.855 110.714 114.554 0.025 0.000 3.055 122 T HA 0.064 4.422 4.350 0.013 0.000 0.265 122 T C 1.463 176.178 174.700 0.025 0.000 1.111 122 T CA 1.235 63.349 62.100 0.023 0.000 1.118 122 T CB -0.035 68.847 68.868 0.025 0.000 0.909 122 T HN 0.071 nan 8.240 nan 0.000 0.501 123 V N 0.652 120.585 119.914 0.031 0.000 2.581 123 V HA 0.230 4.357 4.120 0.013 0.000 0.240 123 V C 1.266 177.351 176.094 -0.016 0.000 1.054 123 V CA 0.088 62.402 62.300 0.022 0.000 1.076 123 V CB 0.201 32.055 31.823 0.051 0.000 0.748 123 V HN 0.328 nan 8.190 nan 0.000 0.474 124 V N 3.647 123.540 119.914 -0.034 0.000 2.583 124 V HA 0.226 4.354 4.120 0.013 0.000 0.287 124 V C -1.890 174.161 176.094 -0.071 0.000 1.051 124 V CA -1.440 60.812 62.300 -0.081 0.000 1.010 124 V CB 0.926 32.679 31.823 -0.117 0.000 0.988 124 V HN 0.359 nan 8.190 nan 0.000 0.478 125 P HA 0.111 nan 4.420 nan 0.000 0.272 125 P C 0.827 178.086 177.300 -0.069 0.000 1.223 125 P CA -0.066 63.013 63.100 -0.035 0.000 0.784 125 P CB 0.701 32.422 31.700 0.036 0.000 0.923 126 T N 0.887 115.457 114.554 0.027 0.000 2.653 126 T HA -0.229 4.129 4.350 0.013 0.000 0.268 126 T C 1.642 176.357 174.700 0.024 0.000 1.035 126 T CA 2.102 64.219 62.100 0.028 0.000 1.154 126 T CB -1.109 67.797 68.868 0.063 0.000 0.862 126 T HN 0.663 nan 8.240 nan 0.000 0.441 127 H N 0.903 119.974 119.070 0.002 0.000 2.545 127 H HA 0.103 4.663 4.556 0.007 0.000 0.282 127 H C 1.365 176.702 175.328 0.014 0.000 1.020 127 H CA 0.674 56.729 56.048 0.012 0.000 1.243 127 H CB -0.536 29.236 29.762 0.018 0.000 1.377 127 H HN 0.354 nan 8.280 nan 0.000 0.581 128 L N 0.989 121.898 121.223 -0.524 0.000 2.928 128 L HA 0.362 4.709 4.340 0.013 0.000 0.246 128 L C 2.103 178.812 176.870 -0.269 0.000 1.239 128 L CA 0.131 54.740 54.840 -0.385 0.000 1.035 128 L CB 0.194 41.978 42.059 -0.458 0.000 1.360 128 L HN 0.216 nan 8.230 nan 0.000 0.529 129 A N 0.599 123.319 122.820 -0.167 0.000 2.024 129 A HA -0.194 4.133 4.320 0.013 0.000 0.220 129 A C 2.483 179.977 177.584 -0.150 0.000 1.164 129 A CA 1.745 53.706 52.037 -0.126 0.000 0.643 129 A CB -0.161 18.805 19.000 -0.056 0.000 0.806 129 A HN 0.472 nan 8.150 nan 0.000 0.451 130 A N -0.447 122.288 122.820 -0.140 0.000 2.019 130 A HA 0.191 4.518 4.320 0.013 0.000 0.219 130 A C 2.298 179.638 177.584 -0.407 0.000 1.164 130 A CA 1.784 53.760 52.037 -0.101 0.000 0.644 130 A CB -0.633 18.451 19.000 0.141 0.000 0.805 130 A HN 1.044 nan 8.150 nan 0.000 0.449 131 A N -0.826 121.492 122.820 -0.837 0.000 2.123 131 A HA 0.241 4.568 4.320 0.013 0.000 0.214 131 A C 2.033 179.348 177.584 -0.448 0.000 1.152 131 A CA 1.015 52.358 52.037 -1.157 0.000 0.728 131 A CB -0.496 17.747 19.000 -1.262 0.000 0.814 131 A HN 0.283 nan 8.150 nan 0.000 0.464 132 V N 0.846 120.596 119.914 -0.274 0.000 2.287 132 V HA -0.186 3.941 4.120 0.013 0.000 0.248 132 V C -0.163 175.895 176.094 -0.059 0.000 1.053 132 V CA 2.660 64.886 62.300 -0.122 0.000 1.027 132 V CB -1.408 30.366 31.823 -0.080 0.000 0.646 132 V HN 0.384 nan 8.190 nan 0.000 0.447 133 P HA -0.158 nan 4.420 nan 0.000 0.217 133 P C 1.674 178.968 177.300 -0.010 0.000 1.150 133 P CA 1.531 64.617 63.100 -0.024 0.000 0.832 133 P CB 0.090 31.782 31.700 -0.013 0.000 0.787 134 E N -0.254 119.946 120.200 -0.001 0.000 2.047 134 E HA -0.137 4.221 4.350 0.013 0.000 0.191 134 E C 1.770 178.429 176.600 0.098 0.000 0.987 134 E CA 1.230 57.661 56.400 0.052 0.000 0.799 134 E CB -0.550 29.234 29.700 0.140 0.000 0.752 134 E HN -0.096 nan 8.360 nan 0.000 0.449 135 V N 1.329 121.311 119.914 0.114 0.000 2.407 135 V HA -0.239 3.889 4.120 0.013 0.000 0.248 135 V C 2.479 178.771 176.094 0.331 0.000 1.055 135 V CA 1.719 64.172 62.300 0.254 0.000 1.049 135 V CB -0.773 31.110 31.823 0.100 0.000 0.662 135 V HN 0.489 nan 8.190 nan 0.000 0.455 136 A N -0.271 122.647 122.820 0.164 0.000 2.024 136 A HA -0.152 4.176 4.320 0.013 0.000 0.220 136 A C 2.382 179.976 177.584 0.017 0.000 1.164 136 A CA 1.873 53.969 52.037 0.099 0.000 0.643 136 A CB -0.588 18.433 19.000 0.034 0.000 0.806 136 A HN 0.355 nan 8.150 nan 0.000 0.451 137 V N -1.353 118.527 119.914 -0.057 0.000 2.295 137 V HA -0.301 3.826 4.120 0.013 0.000 0.246 137 V C 2.338 178.307 176.094 -0.208 0.000 1.049 137 V CA 2.073 64.260 62.300 -0.187 0.000 1.024 137 V CB -1.087 30.530 31.823 -0.344 0.000 0.648 137 V HN 0.677 nan 8.190 nan 0.000 0.447 138 Y N -0.612 119.694 120.300 0.011 0.000 2.207 138 Y HA -0.219 4.337 4.550 0.010 0.000 0.287 138 Y C 2.196 178.098 175.900 0.003 0.000 1.156 138 Y CA 1.593 59.696 58.100 0.005 0.000 1.182 138 Y CB -0.717 37.789 38.460 0.076 0.000 0.979 138 Y HN 0.194 nan 8.280 nan 0.000 0.521 139 L N 0.725 121.956 121.223 0.013 0.000 2.046 139 L HA -0.196 4.152 4.340 0.013 0.000 0.208 139 L C 1.966 178.851 176.870 0.025 0.000 1.077 139 L CA 1.866 56.576 54.840 -0.216 0.000 0.747 139 L CB -0.592 41.184 42.059 -0.471 0.000 0.896 139 L HN 0.053 nan 8.230 nan 0.000 0.432 140 K N -0.600 119.817 120.400 0.028 0.000 2.280 140 K HA -0.097 4.231 4.320 0.013 0.000 0.202 140 K C 1.230 177.980 176.600 0.251 0.000 1.047 140 K CA 1.003 57.355 56.287 0.107 0.000 0.942 140 K CB -0.021 32.508 32.500 0.049 0.000 0.739 140 K HN 0.365 nan 8.250 nan 0.000 0.457 141 E N 0.038 120.346 120.200 0.181 0.000 2.463 141 E HA -0.003 4.354 4.350 0.013 0.000 0.193 141 E C 0.909 177.711 176.600 0.337 0.000 1.041 141 E CA 0.280 56.809 56.400 0.216 0.000 0.879 141 E CB 0.751 30.491 29.700 0.067 0.000 0.997 141 E HN 0.207 nan 8.360 nan 0.000 0.478 142 S N -0.498 115.432 115.700 0.384 0.000 2.568 142 S HA 0.062 4.540 4.470 0.013 0.000 0.232 142 S C 1.217 176.186 174.600 0.615 0.000 0.975 142 S CA -0.062 58.445 58.200 0.511 0.000 0.949 142 S CB -0.068 63.477 63.200 0.575 0.000 0.829 142 S HN 0.059 nan 8.310 nan 0.000 0.479 143 V N -2.629 117.595 119.914 0.516 0.000 3.166 143 V HA 0.770 4.898 4.120 0.013 0.000 0.332 143 V C 0.708 177.060 176.094 0.430 0.000 1.434 143 V CA -0.073 62.568 62.300 0.567 0.000 1.121 143 V CB -0.530 31.723 31.823 0.717 0.000 1.062 143 V HN 0.834 nan 8.190 nan 0.000 0.489 144 G N 0.885 109.582 108.800 -0.171 0.000 2.462 144 G HA2 -0.095 3.872 3.960 0.013 0.000 0.685 144 G HA3 -0.095 3.872 3.960 0.013 0.000 0.685 144 G C -1.097 173.444 174.900 -0.597 0.000 1.295 144 G CA -0.200 44.466 45.100 -0.723 0.000 0.941 144 G HN 0.615 nan 8.290 nan 0.000 0.554 145 N N -0.082 118.351 118.700 -0.445 0.000 2.424 145 N HA 0.395 5.143 4.740 0.013 0.000 0.271 145 N C 1.282 176.661 175.510 -0.217 0.000 0.985 145 N CA 0.363 53.288 53.050 -0.209 0.000 0.921 145 N CB 1.759 40.217 38.487 -0.049 0.000 1.149 145 N HN 0.636 nan 8.380 nan 0.000 0.492 146 S N 2.456 118.038 115.700 -0.197 0.000 2.474 146 S HA -0.070 4.407 4.470 0.013 0.000 0.235 146 S C 1.315 175.899 174.600 -0.027 0.000 0.997 146 S CA 1.419 59.606 58.200 -0.022 0.000 0.949 146 S CB 0.139 63.243 63.200 -0.160 0.000 0.766 146 S HN 0.702 nan 8.310 nan 0.000 0.517 147 T N 1.141 115.655 114.554 -0.066 0.000 2.698 147 T HA 0.040 4.398 4.350 0.013 0.000 0.260 147 T C 1.911 176.585 174.700 -0.043 0.000 1.044 147 T CA 0.948 63.025 62.100 -0.040 0.000 1.149 147 T CB -0.193 68.650 68.868 -0.041 0.000 0.864 147 T HN 0.349 nan 8.240 nan 0.000 0.419 148 R N 0.488 120.949 120.500 -0.065 0.000 2.280 148 R HA 0.250 4.598 4.340 0.013 0.000 0.195 148 R C -0.072 176.173 176.300 -0.092 0.000 0.935 148 R CA 0.104 56.164 56.100 -0.066 0.000 1.033 148 R CB -0.072 30.192 30.300 -0.060 0.000 0.964 148 R HN 0.386 nan 8.270 nan 0.000 0.489 149 I N 2.981 123.447 120.570 -0.173 0.000 6.793 149 I HA -0.303 3.874 4.170 0.013 0.000 0.126 149 I C -1.322 174.640 176.117 -0.258 0.000 1.828 149 I CA 0.656 61.742 61.300 -0.358 0.000 2.046 149 I CB -1.474 36.395 38.000 -0.218 0.000 3.541 149 I HN 0.392 nan 8.210 nan 0.000 0.172 150 D N 2.153 122.429 120.400 -0.207 0.000 2.592 150 D HA 0.712 5.359 4.640 0.013 0.000 0.263 150 D C -0.892 175.436 176.300 0.045 0.000 1.132 150 D CA -0.715 53.285 54.000 0.001 0.000 0.996 150 D CB 1.559 42.405 40.800 0.077 0.000 1.442 150 D HN 0.177 nan 8.370 nan 0.000 0.486 151 Y N -0.869 119.519 120.300 0.147 0.000 2.513 151 Y HA 0.600 5.157 4.550 0.011 0.000 0.340 151 Y C -0.703 175.499 175.900 0.503 0.000 1.055 151 Y CA -0.369 57.851 58.100 0.200 0.000 1.020 151 Y CB 2.091 40.551 38.460 0.001 0.000 1.301 151 Y HN 0.813 nan 8.280 nan 0.000 0.453 152 G N 0.573 109.500 108.800 0.211 0.000 2.727 152 G HA2 0.329 4.297 3.960 0.013 0.000 0.289 152 G HA3 0.329 4.297 3.960 0.013 0.000 0.289 152 G C 0.249 175.184 174.900 0.058 0.000 1.418 152 G CA -0.286 44.940 45.100 0.209 0.000 0.818 152 G HN 0.824 nan 8.290 nan 0.000 0.486 153 T N -2.553 112.121 114.554 0.199 0.000 2.929 153 T HA 0.003 4.361 4.350 0.013 0.000 0.271 153 T C 2.299 177.103 174.700 0.173 0.000 1.085 153 T CA 2.060 64.333 62.100 0.290 0.000 1.125 153 T CB -0.355 68.739 68.868 0.378 0.000 0.874 153 T HN 0.897 nan 8.240 nan 0.000 0.494 154 G N 0.673 109.466 108.800 -0.011 0.000 2.408 154 G HA2 -0.152 3.816 3.960 0.013 0.000 0.217 154 G HA3 -0.152 3.816 3.960 0.013 0.000 0.217 154 G C 1.247 176.055 174.900 -0.153 0.000 1.150 154 G CA 0.734 45.767 45.100 -0.111 0.000 0.776 154 G HN 0.694 nan 8.290 nan 0.000 0.542 155 H N -0.444 118.586 119.070 -0.066 0.000 2.395 155 H HA 0.093 4.656 4.556 0.012 0.000 0.299 155 H C 2.328 177.774 175.328 0.196 0.000 1.070 155 H CA 1.212 57.229 56.048 -0.052 0.000 1.356 155 H CB 0.154 29.681 29.762 -0.393 0.000 1.401 155 H HN 0.437 nan 8.280 nan 0.000 0.524 156 E N 0.957 121.364 120.200 0.345 0.000 2.077 156 E HA -0.177 4.181 4.350 0.013 0.000 0.193 156 E C 2.322 179.272 176.600 0.584 0.000 0.989 156 E CA 0.822 57.613 56.400 0.651 0.000 0.800 156 E CB -0.072 30.043 29.700 0.691 0.000 0.746 156 E HN 0.487 nan 8.360 nan 0.000 0.452 157 A N 1.158 124.254 122.820 0.461 0.000 1.972 157 A HA -0.085 4.242 4.320 0.013 0.000 0.219 157 A C 2.362 180.208 177.584 0.436 0.000 1.169 157 A CA 1.668 54.008 52.037 0.506 0.000 0.635 157 A CB -0.644 18.565 19.000 0.350 0.000 0.810 157 A HN 0.412 nan 8.150 nan 0.000 0.446 158 A N -1.391 121.610 122.820 0.301 0.000 1.933 158 A HA -0.031 4.297 4.320 0.013 0.000 0.218 158 A C 1.994 179.787 177.584 0.349 0.000 1.175 158 A CA 1.545 53.727 52.037 0.241 0.000 0.628 158 A CB -0.636 18.487 19.000 0.204 0.000 0.814 158 A HN 0.594 nan 8.150 nan 0.000 0.444 159 F N 0.795 120.899 119.950 0.258 0.000 2.146 159 F HA 0.021 4.554 4.527 0.010 0.000 0.298 159 F C 2.522 178.507 175.800 0.308 0.000 1.096 159 F CA 0.840 58.947 58.000 0.179 0.000 1.275 159 F CB -0.417 38.438 39.000 -0.242 0.000 1.008 159 F HN 0.242 nan 8.300 nan 0.000 0.480 160 A N 0.154 123.214 122.820 0.400 0.000 1.933 160 A HA -0.060 4.267 4.320 0.013 0.000 0.218 160 A C 2.396 180.072 177.584 0.154 0.000 1.175 160 A CA 1.708 53.959 52.037 0.357 0.000 0.628 160 A CB -1.466 17.804 19.000 0.450 0.000 0.814 160 A HN 0.439 nan 8.150 nan 0.000 0.444 161 A N -0.995 121.958 122.820 0.222 0.000 1.930 161 A HA 0.008 4.336 4.320 0.013 0.000 0.217 161 A C 2.006 179.332 177.584 -0.431 0.000 1.175 161 A CA 1.523 53.500 52.037 -0.099 0.000 0.627 161 A CB -0.716 18.110 19.000 -0.289 0.000 0.815 161 A HN 0.757 nan 8.150 nan 0.000 0.443 162 F N 0.963 120.686 119.950 -0.379 0.000 2.069 162 F HA -0.198 4.333 4.527 0.007 0.000 0.298 162 F C 1.850 177.419 175.800 -0.385 0.000 1.113 162 F CA 1.948 59.767 58.000 -0.302 0.000 1.214 162 F CB -0.485 38.378 39.000 -0.228 0.000 0.978 162 F HN 0.147 nan 8.300 nan 0.000 0.474 163 L N -0.553 120.333 121.223 -0.561 0.000 2.046 163 L HA -0.272 4.076 4.340 0.013 0.000 0.208 163 L C 2.883 179.290 176.870 -0.772 0.000 1.077 163 L CA 1.417 55.888 54.840 -0.616 0.000 0.747 163 L CB -1.194 40.733 42.059 -0.219 0.000 0.896 163 L HN 0.447 nan 8.230 nan 0.000 0.432 164 C N -0.337 118.322 119.300 -1.068 0.000 2.429 164 C HA -0.206 4.262 4.460 0.013 0.000 0.277 164 C C 3.148 177.756 174.990 -0.637 0.000 1.262 164 C CA 0.825 59.080 59.018 -1.272 0.000 1.733 164 C CB -0.883 26.249 27.740 -1.013 0.000 2.010 164 C HN 0.691 nan 8.230 nan 0.000 0.483 165 C N 0.388 119.380 119.300 -0.514 0.000 2.425 165 C HA -0.069 4.399 4.460 0.013 0.000 0.277 165 C C 2.535 177.349 174.990 -0.293 0.000 1.280 165 C CA 1.104 59.927 59.018 -0.324 0.000 1.744 165 C CB -1.512 26.070 27.740 -0.263 0.000 1.989 165 C HN 0.652 nan 8.230 nan 0.000 0.491 166 L N -0.333 120.639 121.223 -0.418 0.000 2.141 166 L HA -0.165 4.182 4.340 0.013 0.000 0.209 166 L C 2.567 179.299 176.870 -0.231 0.000 1.094 166 L CA 1.097 55.731 54.840 -0.344 0.000 0.763 166 L CB -0.625 41.160 42.059 -0.457 0.000 0.908 166 L HN 0.463 nan 8.230 nan 0.000 0.437 167 C N -0.133 119.016 119.300 -0.252 0.000 2.476 167 C HA -0.109 4.359 4.460 0.013 0.000 0.278 167 C C 2.705 177.634 174.990 -0.100 0.000 1.274 167 C CA 0.427 59.356 59.018 -0.149 0.000 1.713 167 C CB -0.599 27.056 27.740 -0.140 0.000 2.039 167 C HN 0.425 nan 8.230 nan 0.000 0.484 168 K N 1.284 121.614 120.400 -0.116 0.000 2.209 168 K HA -0.082 4.245 4.320 0.013 0.000 0.204 168 K C 1.450 178.052 176.600 0.002 0.000 1.048 168 K CA 1.298 57.559 56.287 -0.044 0.000 0.940 168 K CB -0.277 32.203 32.500 -0.032 0.000 0.729 168 K HN 0.718 nan 8.250 nan 0.000 0.451 169 I N -3.626 116.937 120.570 -0.012 0.000 3.875 169 I HA 0.286 4.464 4.170 0.013 0.000 0.329 169 I C 0.726 176.845 176.117 0.004 0.000 1.295 169 I CA 0.218 61.535 61.300 0.030 0.000 1.129 169 I CB 0.266 38.276 38.000 0.016 0.000 1.008 169 I HN 0.142 nan 8.210 nan 0.000 0.413 170 G N 1.381 110.171 108.800 -0.016 0.000 2.141 170 G HA2 -0.245 3.723 3.960 0.013 0.000 0.242 170 G HA3 -0.245 3.723 3.960 0.013 0.000 0.242 170 G C 0.571 175.458 174.900 -0.021 0.000 0.982 170 G CA 0.340 45.436 45.100 -0.007 0.000 0.662 170 G HN 0.284 nan 8.290 nan 0.000 0.527 171 V N -0.040 119.840 119.914 -0.056 0.000 2.488 171 V HA 0.275 4.403 4.120 0.013 0.000 0.246 171 V C 1.484 177.544 176.094 -0.057 0.000 1.046 171 V CA 1.660 63.922 62.300 -0.063 0.000 1.053 171 V CB -0.072 31.686 31.823 -0.108 0.000 0.679 171 V HN 0.401 nan 8.190 nan 0.000 0.458 172 L N 0.699 121.879 121.223 -0.071 0.000 2.346 172 L HA 0.597 4.944 4.340 0.013 0.000 0.276 172 L C -0.129 176.721 176.870 -0.033 0.000 1.006 172 L CA -0.566 54.242 54.840 -0.053 0.000 0.817 172 L CB 1.775 43.793 42.059 -0.069 0.000 1.272 172 L HN 0.107 nan 8.230 nan 0.000 0.421 173 R N 0.971 121.458 120.500 -0.022 0.000 2.960 173 R HA 0.317 4.665 4.340 0.013 0.000 0.249 173 R C 0.764 177.049 176.300 -0.025 0.000 1.192 173 R CA -0.808 55.283 56.100 -0.016 0.000 1.035 173 R CB 1.270 31.564 30.300 -0.010 0.000 1.234 173 R HN 0.391 nan 8.270 nan 0.000 0.493 174 V N 1.429 121.328 119.914 -0.025 0.000 2.380 174 V HA -0.242 3.886 4.120 0.013 0.000 0.251 174 V C 1.136 177.197 176.094 -0.055 0.000 1.063 174 V CA 2.284 64.557 62.300 -0.044 0.000 1.055 174 V CB -0.325 31.477 31.823 -0.034 0.000 0.657 174 V HN 0.583 nan 8.190 nan 0.000 0.455 175 D N -0.281 120.101 120.400 -0.031 0.000 2.310 175 D HA -0.118 4.529 4.640 0.013 0.000 0.212 175 D C 1.150 177.436 176.300 -0.024 0.000 0.965 175 D CA 1.311 55.300 54.000 -0.018 0.000 0.879 175 D CB -0.138 40.664 40.800 0.003 0.000 0.921 175 D HN 0.607 nan 8.370 nan 0.000 0.510 176 D N 0.825 121.197 120.400 -0.046 0.000 2.349 176 D HA -0.048 4.600 4.640 0.013 0.000 0.214 176 D C 2.213 178.421 176.300 -0.154 0.000 1.063 176 D CA 0.066 54.029 54.000 -0.061 0.000 0.847 176 D CB 0.197 40.975 40.800 -0.038 0.000 0.933 176 D HN 0.465 nan 8.370 nan 0.000 0.513 177 Q N 0.850 120.533 119.800 -0.194 0.000 2.112 177 Q HA -0.165 4.182 4.340 0.013 0.000 0.206 177 Q C 2.099 177.799 176.000 -0.499 0.000 0.987 177 Q CA 1.233 56.838 55.803 -0.329 0.000 0.858 177 Q CB -0.429 28.116 28.738 -0.322 0.000 0.905 177 Q HN 0.270 nan 8.270 nan 0.000 0.420 178 I N 1.467 121.734 120.570 -0.504 0.000 2.202 178 I HA -0.223 3.955 4.170 0.013 0.000 0.242 178 I C 2.662 178.220 176.117 -0.931 0.000 1.091 178 I CA 0.923 61.733 61.300 -0.817 0.000 1.368 178 I CB -0.543 37.059 38.000 -0.663 0.000 1.058 178 I HN 0.347 nan 8.210 nan 0.000 0.410 179 A N 1.185 123.590 122.820 -0.691 0.000 1.940 179 A HA -0.186 4.141 4.320 0.013 0.000 0.219 179 A C 2.293 179.690 177.584 -0.311 0.000 1.176 179 A CA 1.480 53.161 52.037 -0.592 0.000 0.631 179 A CB -0.861 18.085 19.000 -0.090 0.000 0.814 179 A HN 0.402 nan 8.150 nan 0.000 0.446 180 I N -0.552 119.849 120.570 -0.281 0.000 2.208 180 I HA -0.247 3.931 4.170 0.013 0.000 0.245 180 I C 2.276 178.295 176.117 -0.164 0.000 1.097 180 I CA 1.390 62.588 61.300 -0.170 0.000 1.363 180 I CB -0.331 37.545 38.000 -0.207 0.000 1.051 180 I HN 0.190 nan 8.210 nan 0.000 0.413 181 V N 0.098 119.767 119.914 -0.408 0.000 2.300 181 V HA -0.169 3.959 4.120 0.013 0.000 0.241 181 V C 2.199 178.389 176.094 0.160 0.000 1.034 181 V CA 1.463 63.594 62.300 -0.282 0.000 1.021 181 V CB -0.614 30.794 31.823 -0.692 0.000 0.662 181 V HN 0.196 nan 8.190 nan 0.000 0.458 182 F N 0.711 120.504 119.950 -0.261 0.000 2.293 182 F HA 0.009 4.543 4.527 0.012 0.000 0.300 182 F C 2.227 177.997 175.800 -0.050 0.000 1.086 182 F CA 1.479 59.371 58.000 -0.180 0.000 1.375 182 F CB -0.546 38.240 39.000 -0.356 0.000 1.045 182 F HN 0.199 nan 8.300 nan 0.000 0.516 183 K N -0.305 120.166 120.400 0.118 0.000 2.266 183 K HA 0.079 4.407 4.320 0.013 0.000 0.209 183 K C 1.955 178.667 176.600 0.187 0.000 1.065 183 K CA 0.607 57.006 56.287 0.186 0.000 0.946 183 K CB -0.000 32.640 32.500 0.234 0.000 1.069 183 K HN -0.081 nan 8.250 nan 0.000 0.472 184 V N 1.285 121.317 119.914 0.196 0.000 2.255 184 V HA -0.175 3.952 4.120 0.013 0.000 0.243 184 V C 2.130 178.478 176.094 0.424 0.000 1.038 184 V CA 1.751 64.228 62.300 0.295 0.000 1.008 184 V CB -0.569 31.428 31.823 0.291 0.000 0.645 184 V HN 0.293 nan 8.190 nan 0.000 0.449 185 F N 1.375 121.510 119.950 0.309 0.000 2.171 185 F HA -0.156 4.378 4.527 0.011 0.000 0.300 185 F C 2.376 178.374 175.800 0.330 0.000 1.090 185 F CA 1.862 60.117 58.000 0.424 0.000 1.293 185 F CB -0.500 38.745 39.000 0.408 0.000 1.013 185 F HN 0.162 nan 8.300 nan 0.000 0.486 186 N N 0.105 118.955 118.700 0.251 0.000 2.120 186 N HA -0.261 4.487 4.740 0.013 0.000 0.188 186 N C 2.145 177.645 175.510 -0.018 0.000 1.024 186 N CA 1.151 54.256 53.050 0.092 0.000 0.852 186 N CB -0.155 38.408 38.487 0.126 0.000 1.003 186 N HN 0.141 nan 8.380 nan 0.000 0.424 187 R N 0.414 120.940 120.500 0.043 0.000 2.092 187 R HA -0.144 4.203 4.340 0.013 0.000 0.231 187 R C 2.155 178.400 176.300 -0.091 0.000 1.119 187 R CA 1.316 57.412 56.100 -0.006 0.000 0.970 187 R CB -1.312 29.024 30.300 0.060 0.000 0.864 187 R HN 0.411 nan 8.270 nan 0.000 0.440 188 Y N 0.531 120.690 120.300 -0.236 0.000 2.165 188 Y HA -0.193 4.364 4.550 0.011 0.000 0.286 188 Y C 1.651 177.244 175.900 -0.512 0.000 1.155 188 Y CA 2.042 59.863 58.100 -0.465 0.000 1.164 188 Y CB -0.318 37.663 38.460 -0.798 0.000 0.978 188 Y HN 0.081 nan 8.280 nan 0.000 0.513 189 L N 0.127 120.987 121.223 -0.605 0.000 2.083 189 L HA -0.203 4.145 4.340 0.013 0.000 0.209 189 L C 2.381 178.901 176.870 -0.584 0.000 1.083 189 L CA 1.750 56.182 54.840 -0.680 0.000 0.752 189 L CB -0.562 41.208 42.059 -0.482 0.000 0.899 189 L HN 0.308 nan 8.230 nan 0.000 0.433 190 E N -0.373 119.584 120.200 -0.404 0.000 2.077 190 E HA -0.179 4.178 4.350 0.013 0.000 0.193 190 E C 2.273 178.644 176.600 -0.383 0.000 0.989 190 E CA 1.274 57.474 56.400 -0.335 0.000 0.800 190 E CB -0.105 29.475 29.700 -0.201 0.000 0.746 190 E HN 0.284 nan 8.360 nan 0.000 0.452 191 V N 1.324 121.002 119.914 -0.393 0.000 2.358 191 V HA -0.255 3.872 4.120 0.013 0.000 0.246 191 V C 2.277 178.055 176.094 -0.527 0.000 1.047 191 V CA 1.296 63.367 62.300 -0.381 0.000 1.035 191 V CB -0.342 31.309 31.823 -0.287 0.000 0.658 191 V HN 0.313 nan 8.190 nan 0.000 0.452 192 M N -0.298 118.862 119.600 -0.734 0.000 2.117 192 M HA -0.127 4.361 4.480 0.013 0.000 0.262 192 M C 2.302 178.112 176.300 -0.817 0.000 1.065 192 M CA 1.656 56.438 55.300 -0.863 0.000 1.114 192 M CB -1.282 30.618 32.600 -1.167 0.000 1.361 192 M HN 0.298 nan 8.290 nan 0.000 0.408 193 R N -0.062 119.955 120.500 -0.805 0.000 2.096 193 R HA -0.156 4.192 4.340 0.013 0.000 0.235 193 R C 2.296 178.321 176.300 -0.458 0.000 1.127 193 R CA 1.378 56.969 56.100 -0.848 0.000 0.968 193 R CB -0.362 29.365 30.300 -0.956 0.000 0.861 193 R HN 0.377 nan 8.270 nan 0.000 0.440 194 K N 1.125 121.281 120.400 -0.406 0.000 2.057 194 K HA -0.107 4.220 4.320 0.013 0.000 0.207 194 K C 2.074 178.447 176.600 -0.379 0.000 1.049 194 K CA 1.044 57.138 56.287 -0.321 0.000 0.931 194 K CB -0.032 32.288 32.500 -0.299 0.000 0.714 194 K HN 0.093 nan 8.250 nan 0.000 0.440 195 L N 0.787 121.749 121.223 -0.435 0.000 2.017 195 L HA -0.251 4.096 4.340 0.013 0.000 0.208 195 L C 2.626 179.347 176.870 -0.249 0.000 1.073 195 L CA 1.577 56.203 54.840 -0.356 0.000 0.745 195 L CB -0.414 41.418 42.059 -0.379 0.000 0.894 195 L HN 0.342 nan 8.230 nan 0.000 0.432 196 Q N -0.194 119.378 119.800 -0.380 0.000 2.096 196 Q HA -0.232 4.115 4.340 0.013 0.000 0.204 196 Q C 2.191 178.127 176.000 -0.107 0.000 0.982 196 Q CA 1.636 57.235 55.803 -0.341 0.000 0.850 196 Q CB -0.032 28.302 28.738 -0.675 0.000 0.901 196 Q HN 0.475 nan 8.270 nan 0.000 0.422 197 K N -0.246 120.105 120.400 -0.082 0.000 2.007 197 K HA -0.027 4.301 4.320 0.013 0.000 0.206 197 K C 2.299 178.819 176.600 -0.132 0.000 1.047 197 K CA 1.562 57.822 56.287 -0.046 0.000 0.937 197 K CB -0.224 32.263 32.500 -0.021 0.000 0.718 197 K HN 0.071 nan 8.250 nan 0.000 0.438 198 T N 0.651 115.043 114.554 -0.270 0.000 2.665 198 T HA -0.162 4.195 4.350 0.013 0.000 0.268 198 T C 1.054 175.507 174.700 -0.412 0.000 1.035 198 T CA 1.510 63.344 62.100 -0.442 0.000 1.151 198 T CB -0.247 68.151 68.868 -0.783 0.000 0.862 198 T HN 0.186 nan 8.240 nan 0.000 0.438 199 Y N 0.414 120.691 120.300 -0.040 0.000 2.571 199 Y HA 0.463 5.020 4.550 0.012 0.000 0.275 199 Y C 0.575 176.480 175.900 0.008 0.000 1.179 199 Y CA -1.070 57.039 58.100 0.015 0.000 1.242 199 Y CB -0.232 38.287 38.460 0.098 0.000 1.126 199 Y HN -0.056 nan 8.280 nan 0.000 0.524 200 R N -0.543 120.009 120.500 0.086 0.000 3.322 200 R HA -0.231 4.117 4.340 0.013 0.000 0.253 200 R C -0.468 175.908 176.300 0.127 0.000 0.987 200 R CA 0.453 56.605 56.100 0.086 0.000 0.666 200 R CB -2.412 27.931 30.300 0.071 0.000 1.072 200 R HN 0.423 nan 8.270 nan 0.000 0.447 201 M N 0.219 119.880 119.600 0.101 0.000 2.245 201 M HA 0.083 4.571 4.480 0.013 0.000 0.330 201 M C 0.847 177.315 176.300 0.279 0.000 1.098 201 M CA 0.855 56.212 55.300 0.095 0.000 1.172 201 M CB 0.533 33.100 32.600 -0.056 0.000 1.467 201 M HN 0.123 nan 8.290 nan 0.000 0.454 202 E N 1.591 121.943 120.200 0.254 0.000 2.232 202 E HA 0.416 4.774 4.350 0.013 0.000 0.265 202 E C -2.431 174.366 176.600 0.328 0.000 1.001 202 E CA -1.990 54.564 56.400 0.257 0.000 0.870 202 E CB 0.948 30.722 29.700 0.124 0.000 1.175 202 E HN 0.290 nan 8.360 nan 0.000 0.407 203 P HA 0.054 nan 4.420 nan 0.000 0.275 203 P C -1.120 176.239 177.300 0.099 0.000 1.228 203 P CA -0.007 63.069 63.100 -0.041 0.000 0.786 203 P CB 0.735 32.257 31.700 -0.298 0.000 0.927 204 A N 2.967 125.891 122.820 0.174 0.000 2.425 204 A HA 0.509 4.836 4.320 0.013 0.000 0.242 204 A C 1.346 179.004 177.584 0.124 0.000 1.077 204 A CA 0.612 52.744 52.037 0.158 0.000 0.781 204 A CB -1.192 17.927 19.000 0.199 0.000 1.020 204 A HN 0.776 nan 8.150 nan 0.000 0.494 205 G N 0.989 109.868 108.800 0.132 0.000 2.684 205 G HA2 -0.295 3.673 3.960 0.013 0.000 0.332 205 G HA3 -0.295 3.673 3.960 0.013 0.000 0.332 205 G C 0.959 175.968 174.900 0.181 0.000 1.306 205 G CA 1.732 46.936 45.100 0.175 0.000 1.002 205 G HN 2.252 nan 8.290 nan 0.000 0.545 206 S N -0.376 115.530 115.700 0.344 0.000 2.601 206 S HA 0.349 4.827 4.470 0.013 0.000 0.244 206 S C 1.469 176.142 174.600 0.122 0.000 1.001 206 S CA 1.036 59.435 58.200 0.332 0.000 0.984 206 S CB 1.094 64.561 63.200 0.445 0.000 0.842 206 S HN 0.808 nan 8.310 nan 0.000 0.474 207 Q N 1.767 121.485 119.800 -0.137 0.000 2.197 207 Q HA -0.109 4.239 4.340 0.013 0.000 0.207 207 Q C 1.971 177.656 176.000 -0.525 0.000 0.984 207 Q CA 1.751 57.104 55.803 -0.750 0.000 0.869 207 Q CB -0.802 27.702 28.738 -0.390 0.000 0.906 207 Q HN 0.754 nan 8.270 nan 0.000 0.426 208 G N -0.688 107.955 108.800 -0.262 0.000 2.498 208 G HA2 -0.152 3.815 3.960 0.013 0.000 0.219 208 G HA3 -0.152 3.815 3.960 0.013 0.000 0.219 208 G C 1.163 175.987 174.900 -0.127 0.000 1.119 208 G CA 0.983 45.965 45.100 -0.197 0.000 0.766 208 G HN 0.293 nan 8.290 nan 0.000 0.552 209 V N -0.117 119.740 119.914 -0.094 0.000 2.743 209 V HA 0.086 4.213 4.120 0.013 0.000 0.237 209 V C 2.203 178.334 176.094 0.062 0.000 1.113 209 V CA 1.131 63.448 62.300 0.029 0.000 1.141 209 V CB -0.391 31.518 31.823 0.143 0.000 0.873 209 V HN 0.763 nan 8.190 nan 0.000 0.486 210 W N 1.567 122.896 121.300 0.049 0.000 3.077 210 W HA 0.432 5.099 4.660 0.012 0.000 0.266 210 W C 0.662 177.230 176.519 0.081 0.000 1.300 210 W CA 0.345 57.728 57.345 0.063 0.000 1.586 210 W CB -0.820 28.680 29.460 0.066 0.000 1.103 210 W HN 0.214 nan 8.180 nan 0.000 0.652 211 G N 2.206 110.580 108.800 -0.709 0.000 2.503 211 G HA2 0.229 4.197 3.960 0.013 0.000 0.257 211 G HA3 0.229 4.197 3.960 0.013 0.000 0.257 211 G C 0.455 175.218 174.900 -0.227 0.000 1.214 211 G CA -0.367 44.386 45.100 -0.579 0.000 0.839 211 G HN 0.115 nan 8.290 nan 0.000 0.559 212 L N 0.250 121.370 121.223 -0.172 0.000 2.013 212 L HA 0.026 4.373 4.340 0.013 0.000 0.212 212 L C 0.754 177.393 176.870 -0.385 0.000 1.073 212 L CA 2.400 57.040 54.840 -0.334 0.000 0.753 212 L CB -0.411 41.196 42.059 -0.753 0.000 0.890 212 L HN 0.646 nan 8.230 nan 0.000 0.432 213 D N -3.161 117.040 120.400 -0.332 0.000 2.547 213 D HA 0.189 4.837 4.640 0.013 0.000 0.231 213 D C 0.418 176.640 176.300 -0.130 0.000 1.099 213 D CA -0.425 53.464 54.000 -0.186 0.000 0.901 213 D CB 1.285 42.056 40.800 -0.047 0.000 1.478 213 D HN -0.030 nan 8.370 nan 0.000 0.471 214 D N 0.975 121.282 120.400 -0.155 0.000 2.178 214 D HA -0.055 4.592 4.640 0.013 0.000 0.201 214 D C 0.871 176.918 176.300 -0.422 0.000 0.980 214 D CA 1.264 55.037 54.000 -0.377 0.000 0.842 214 D CB 0.102 40.561 40.800 -0.567 0.000 0.948 214 D HN 0.368 nan 8.370 nan 0.000 0.472 215 F N -0.424 119.643 119.950 0.195 0.000 2.531 215 F HA 0.200 4.736 4.527 0.014 0.000 0.273 215 F C 1.231 177.281 175.800 0.417 0.000 0.960 215 F CA -0.155 58.039 58.000 0.323 0.000 1.207 215 F CB 0.064 39.198 39.000 0.224 0.000 1.012 215 F HN -0.303 nan 8.300 nan 0.000 0.738 216 Q N -0.807 119.324 119.800 0.551 0.000 2.286 216 Q HA 0.393 4.740 4.340 0.013 0.000 0.250 216 Q C -0.130 176.199 176.000 0.549 0.000 1.021 216 Q CA -0.330 55.794 55.803 0.535 0.000 0.930 216 Q CB 1.918 30.871 28.738 0.358 0.000 1.266 216 Q HN 0.290 nan 8.270 nan 0.000 0.491 217 F N -1.345 118.844 119.950 0.398 0.000 1.827 217 F HA 0.147 4.682 4.527 0.012 0.000 0.264 217 F C 1.530 177.378 175.800 0.080 0.000 1.109 217 F CA 0.056 58.253 58.000 0.329 0.000 1.264 217 F CB 0.176 39.347 39.000 0.286 0.000 1.648 217 F HN 0.329 nan 8.300 nan 0.000 0.513 218 L N 2.473 123.787 121.223 0.151 0.000 2.051 218 L HA -0.183 4.165 4.340 0.013 0.000 0.214 218 L C -0.898 175.803 176.870 -0.282 0.000 1.076 218 L CA 1.711 56.293 54.840 -0.430 0.000 0.758 218 L CB -1.906 39.656 42.059 -0.829 0.000 0.890 218 L HN 0.168 nan 8.230 nan 0.000 0.433 219 P HA -0.188 nan 4.420 nan 0.000 0.220 219 P C 1.435 178.629 177.300 -0.176 0.000 1.148 219 P CA 1.537 64.673 63.100 0.060 0.000 0.803 219 P CB -0.077 31.592 31.700 -0.051 0.000 0.782 220 F N -0.518 119.369 119.950 -0.106 0.000 2.259 220 F HA -0.006 4.529 4.527 0.013 0.000 0.298 220 F C 2.555 178.445 175.800 0.149 0.000 1.088 220 F CA 0.807 58.692 58.000 -0.193 0.000 1.358 220 F CB -0.941 37.770 39.000 -0.481 0.000 1.040 220 F HN -0.203 nan 8.300 nan 0.000 0.505 221 I N -1.377 119.297 120.570 0.173 0.000 2.141 221 I HA -0.244 3.933 4.170 0.013 0.000 0.236 221 I C 2.165 178.391 176.117 0.180 0.000 1.071 221 I CA 0.932 62.297 61.300 0.107 0.000 1.345 221 I CB -0.522 37.352 38.000 -0.210 0.000 1.066 221 I HN 0.140 nan 8.210 nan 0.000 0.406 222 W N 1.358 122.702 121.300 0.074 0.000 2.374 222 W HA -0.058 4.609 4.660 0.012 0.000 0.288 222 W C 2.540 179.135 176.519 0.126 0.000 1.218 222 W CA 1.254 58.629 57.345 0.051 0.000 1.245 222 W CB -1.696 27.761 29.460 -0.006 0.000 1.126 222 W HN 0.198 nan 8.180 nan 0.000 0.545 223 G N 0.309 109.338 108.800 0.382 0.000 2.408 223 G HA2 -0.249 3.718 3.960 0.013 0.000 0.217 223 G HA3 -0.249 3.718 3.960 0.013 0.000 0.217 223 G C 1.691 176.711 174.900 0.200 0.000 1.150 223 G CA 1.741 47.027 45.100 0.310 0.000 0.776 223 G HN 0.306 nan 8.290 nan 0.000 0.542 224 S N 0.383 116.283 115.700 0.333 0.000 2.383 224 S HA -0.094 4.384 4.470 0.013 0.000 0.227 224 S C 2.386 177.048 174.600 0.103 0.000 1.026 224 S CA 1.603 59.909 58.200 0.177 0.000 0.981 224 S CB -0.486 63.005 63.200 0.484 0.000 0.818 224 S HN 0.288 nan 8.310 nan 0.000 0.472 225 S N 1.712 117.521 115.700 0.183 0.000 2.359 225 S HA -0.219 4.259 4.470 0.013 0.000 0.224 225 S C 2.181 176.837 174.600 0.093 0.000 1.035 225 S CA 1.572 59.862 58.200 0.149 0.000 1.018 225 S CB -0.666 62.644 63.200 0.184 0.000 0.876 225 S HN 0.687 nan 8.310 nan 0.000 0.448 226 Q N -0.076 119.795 119.800 0.118 0.000 2.152 226 Q HA -0.095 4.252 4.340 0.013 0.000 0.206 226 Q C 1.966 177.987 176.000 0.034 0.000 0.985 226 Q CA 1.536 57.429 55.803 0.150 0.000 0.863 226 Q CB -0.286 28.602 28.738 0.250 0.000 0.904 226 Q HN 0.534 nan 8.270 nan 0.000 0.422 227 L N 0.420 121.485 121.223 -0.263 0.000 2.591 227 L HA 0.120 4.467 4.340 0.013 0.000 0.228 227 L C 0.575 177.288 176.870 -0.261 0.000 1.133 227 L CA -0.369 54.104 54.840 -0.612 0.000 0.880 227 L CB 0.147 41.125 42.059 -1.802 0.000 1.033 227 L HN 0.146 nan 8.230 nan 0.000 0.450 228 I N 1.359 121.924 120.570 -0.008 0.000 2.752 228 I HA -0.145 4.032 4.170 0.013 0.000 0.289 228 I C 0.407 176.599 176.117 0.126 0.000 1.197 228 I CA 0.491 61.874 61.300 0.139 0.000 1.432 228 I CB 0.190 38.264 38.000 0.123 0.000 1.359 228 I HN 0.299 nan 8.210 nan 0.000 0.571 229 D N 2.657 123.157 120.400 0.167 0.000 3.012 229 D HA -0.260 4.388 4.640 0.013 0.000 0.222 229 D C 0.249 176.622 176.300 0.121 0.000 1.167 229 D CA 0.820 54.897 54.000 0.128 0.000 0.854 229 D CB -1.673 39.175 40.800 0.080 0.000 1.107 229 D HN 0.689 nan 8.370 nan 0.000 0.421 230 H N 0.821 119.931 119.070 0.066 0.000 2.928 230 H HA 0.112 4.676 4.556 0.012 0.000 0.338 230 H C -0.832 174.544 175.328 0.081 0.000 1.047 230 H CA -0.201 55.862 56.048 0.024 0.000 1.435 230 H CB 1.018 30.717 29.762 -0.106 0.000 1.428 230 H HN -0.106 nan 8.280 nan 0.000 0.590 231 P HA -0.187 nan 4.420 nan 0.000 0.220 231 P C 0.398 177.825 177.300 0.211 0.000 1.148 231 P CA 1.399 64.497 63.100 -0.003 0.000 0.803 231 P CB 0.254 31.899 31.700 -0.091 0.000 0.782 232 Y N -0.132 120.327 120.300 0.266 0.000 2.769 232 Y HA 0.297 4.854 4.550 0.012 0.000 0.266 232 Y C 0.891 176.902 175.900 0.185 0.000 1.091 232 Y CA -0.435 57.791 58.100 0.210 0.000 1.272 232 Y CB -0.361 38.173 38.460 0.123 0.000 1.469 232 Y HN -0.354 nan 8.280 nan 0.000 0.475 233 L N 3.457 124.653 121.223 -0.046 0.000 2.534 233 L HA 0.120 4.468 4.340 0.013 0.000 0.271 233 L C -0.281 176.778 176.870 0.314 0.000 1.178 233 L CA 0.725 55.398 54.840 -0.279 0.000 0.907 233 L CB 0.242 41.972 42.059 -0.547 0.000 1.164 233 L HN 0.299 nan 8.230 nan 0.000 0.482 234 E N 4.451 124.864 120.200 0.355 0.000 2.281 234 E HA 0.277 4.634 4.350 0.013 0.000 0.262 234 E C -1.797 174.527 176.600 -0.460 0.000 0.933 234 E CA -1.836 54.528 56.400 -0.060 0.000 0.809 234 E CB 1.801 31.399 29.700 -0.170 0.000 1.242 234 E HN 0.249 nan 8.360 nan 0.000 0.418 235 P HA -0.246 nan 4.420 nan 0.000 0.217 235 P C 0.977 177.779 177.300 -0.830 0.000 1.148 235 P CA 1.504 63.878 63.100 -1.209 0.000 0.828 235 P CB 0.027 31.091 31.700 -1.059 0.000 0.783 236 R N -1.324 118.742 120.500 -0.723 0.000 2.193 236 R HA -0.143 4.204 4.340 0.013 0.000 0.229 236 R C 1.685 177.613 176.300 -0.619 0.000 1.110 236 R CA 1.295 56.960 56.100 -0.725 0.000 0.988 236 R CB -1.366 28.556 30.300 -0.631 0.000 0.871 236 R HN 0.325 nan 8.270 nan 0.000 0.458 237 H N 0.808 119.699 119.070 -0.299 0.000 2.529 237 H HA -0.057 4.507 4.556 0.012 0.000 0.277 237 H C 1.631 176.974 175.328 0.026 0.000 0.999 237 H CA 1.233 57.205 56.048 -0.127 0.000 1.256 237 H CB -0.113 29.572 29.762 -0.129 0.000 1.402 237 H HN 0.442 nan 8.280 nan 0.000 0.566 238 F N 1.141 121.135 119.950 0.073 0.000 2.604 238 F HA -0.006 4.529 4.527 0.013 0.000 0.298 238 F C 1.500 177.320 175.800 0.033 0.000 1.131 238 F CA 0.294 58.391 58.000 0.162 0.000 1.457 238 F CB -0.798 38.399 39.000 0.329 0.000 1.095 238 F HN -0.079 nan 8.300 nan 0.000 0.574 239 V N -2.167 117.636 119.914 -0.185 0.000 3.271 239 V HA 0.232 4.360 4.120 0.013 0.000 0.327 239 V C -0.150 175.979 176.094 0.059 0.000 1.389 239 V CA -0.128 61.991 62.300 -0.303 0.000 1.156 239 V CB -0.730 30.756 31.823 -0.561 0.000 1.103 239 V HN 0.241 nan 8.190 nan 0.000 0.453 240 D N 1.225 121.700 120.400 0.125 0.000 2.373 240 D HA 0.214 4.861 4.640 0.013 0.000 0.227 240 D C 1.097 177.543 176.300 0.242 0.000 1.091 240 D CA -0.128 53.984 54.000 0.187 0.000 0.840 240 D CB 1.513 42.436 40.800 0.206 0.000 1.060 240 D HN 0.365 nan 8.370 nan 0.000 0.502 241 E N 2.776 123.125 120.200 0.249 0.000 2.085 241 E HA -0.204 4.154 4.350 0.013 0.000 0.194 241 E C 1.324 178.044 176.600 0.201 0.000 0.994 241 E CA 1.036 57.578 56.400 0.236 0.000 0.801 241 E CB 0.330 30.150 29.700 0.199 0.000 0.743 241 E HN 0.531 nan 8.360 nan 0.000 0.453 242 K N 0.493 121.002 120.400 0.183 0.000 2.025 242 K HA -0.093 4.235 4.320 0.013 0.000 0.207 242 K C 2.270 178.983 176.600 0.188 0.000 1.049 242 K CA 1.015 57.402 56.287 0.166 0.000 0.933 242 K CB -0.161 32.427 32.500 0.147 0.000 0.714 242 K HN 0.035 nan 8.250 nan 0.000 0.438 243 A N 1.070 124.019 122.820 0.215 0.000 1.908 243 A HA -0.141 4.187 4.320 0.013 0.000 0.218 243 A C 2.365 180.088 177.584 0.231 0.000 1.181 243 A CA 1.531 53.699 52.037 0.218 0.000 0.627 243 A CB -0.674 18.462 19.000 0.227 0.000 0.818 243 A HN 0.077 nan 8.150 nan 0.000 0.445 244 V N 0.888 120.957 119.914 0.258 0.000 2.270 244 V HA -0.255 3.872 4.120 0.013 0.000 0.245 244 V C 2.304 178.583 176.094 0.308 0.000 1.043 244 V CA 2.100 64.572 62.300 0.287 0.000 1.014 244 V CB -0.962 31.037 31.823 0.294 0.000 0.645 244 V HN 0.555 nan 8.190 nan 0.000 0.447 245 N N 0.218 119.071 118.700 0.255 0.000 2.192 245 N HA -0.191 4.557 4.740 0.013 0.000 0.188 245 N C 1.738 177.443 175.510 0.326 0.000 1.013 245 N CA 1.559 54.772 53.050 0.271 0.000 0.863 245 N CB -0.194 38.396 38.487 0.173 0.000 0.990 245 N HN 0.640 nan 8.380 nan 0.000 0.430 246 E N -0.445 119.890 120.200 0.225 0.000 2.447 246 E HA 0.129 4.487 4.350 0.013 0.000 0.195 246 E C 0.446 177.106 176.600 0.101 0.000 1.028 246 E CA 0.172 56.658 56.400 0.144 0.000 0.876 246 E CB 0.262 30.033 29.700 0.117 0.000 0.885 246 E HN 0.339 nan 8.360 nan 0.000 0.500 247 N N -0.011 118.780 118.700 0.152 0.000 2.143 247 N HA -0.005 4.743 4.740 0.013 0.000 0.222 247 N C 1.059 176.645 175.510 0.127 0.000 1.264 247 N CA 0.165 53.297 53.050 0.136 0.000 0.897 247 N CB 0.435 39.059 38.487 0.228 0.000 1.092 247 N HN 0.346 nan 8.380 nan 0.000 0.516 248 H N 0.915 120.062 119.070 0.128 0.000 2.422 248 H HA 0.082 4.645 4.556 0.012 0.000 0.298 248 H C 1.471 176.819 175.328 0.033 0.000 1.098 248 H CA 1.239 57.352 56.048 0.108 0.000 1.315 248 H CB 0.112 29.936 29.762 0.104 0.000 1.382 248 H HN -0.155 nan 8.280 nan 0.000 0.523 249 K N 0.354 120.481 120.400 -0.455 0.000 2.362 249 K HA -0.078 4.249 4.320 0.013 0.000 0.200 249 K C 0.786 177.238 176.600 -0.246 0.000 1.046 249 K CA 0.970 57.081 56.287 -0.294 0.000 0.952 249 K CB 0.109 32.408 32.500 -0.334 0.000 0.753 249 K HN 0.569 nan 8.250 nan 0.000 0.466 250 D N -1.105 119.114 120.400 -0.303 0.000 2.366 250 D HA 0.014 4.662 4.640 0.013 0.000 0.205 250 D C -0.384 175.368 176.300 -0.913 0.000 1.022 250 D CA 0.401 54.049 54.000 -0.587 0.000 0.868 250 D CB 0.427 40.812 40.800 -0.692 0.000 0.953 250 D HN 0.071 nan 8.370 nan 0.000 0.514 251 Y N 0.447 120.681 120.300 -0.111 0.000 2.329 251 Y HA 0.234 4.792 4.550 0.013 0.000 0.328 251 Y C 1.094 176.971 175.900 -0.039 0.000 0.992 251 Y CA -0.602 57.432 58.100 -0.109 0.000 1.151 251 Y CB 1.574 39.958 38.460 -0.127 0.000 1.150 251 Y HN -0.311 nan 8.280 nan 0.000 0.450 252 M N 2.375 122.019 119.600 0.074 0.000 2.106 252 M HA -0.235 4.252 4.480 0.013 0.000 0.259 252 M C 1.542 177.870 176.300 0.048 0.000 1.068 252 M CA 2.155 57.492 55.300 0.062 0.000 1.100 252 M CB -0.140 32.531 32.600 0.118 0.000 1.351 252 M HN 0.842 nan 8.290 nan 0.000 0.404 253 F N 0.754 120.665 119.950 -0.064 0.000 2.095 253 F HA -0.255 4.280 4.527 0.013 0.000 0.298 253 F C 1.754 177.534 175.800 -0.033 0.000 1.104 253 F CA 1.707 59.631 58.000 -0.128 0.000 1.232 253 F CB -0.070 38.867 39.000 -0.105 0.000 0.987 253 F HN 0.106 nan 8.300 nan 0.000 0.475 254 L N -0.228 121.219 121.223 0.374 0.000 2.201 254 L HA -0.166 4.181 4.340 0.013 0.000 0.212 254 L C 2.243 179.268 176.870 0.258 0.000 1.105 254 L CA 1.303 56.355 54.840 0.353 0.000 0.775 254 L CB -0.749 41.507 42.059 0.329 0.000 0.913 254 L HN 0.160 nan 8.230 nan 0.000 0.440 255 E N 0.151 120.463 120.200 0.187 0.000 2.110 255 E HA -0.191 4.166 4.350 0.013 0.000 0.193 255 E C 2.250 178.893 176.600 0.072 0.000 0.988 255 E CA 1.544 58.026 56.400 0.135 0.000 0.804 255 E CB -0.207 29.544 29.700 0.086 0.000 0.745 255 E HN 0.419 nan 8.360 nan 0.000 0.458 256 C N 0.430 119.717 119.300 -0.022 0.000 2.429 256 C HA -0.083 4.385 4.460 0.013 0.000 0.277 256 C C 2.432 177.535 174.990 0.190 0.000 1.262 256 C CA 0.412 59.403 59.018 -0.046 0.000 1.733 256 C CB -0.879 26.557 27.740 -0.507 0.000 2.010 256 C HN 0.483 nan 8.230 nan 0.000 0.483 257 I N 0.699 121.404 120.570 0.225 0.000 2.286 257 I HA -0.135 4.043 4.170 0.013 0.000 0.248 257 I C 2.415 178.717 176.117 0.309 0.000 1.115 257 I CA 1.356 62.870 61.300 0.357 0.000 1.392 257 I CB -1.503 36.763 38.000 0.442 0.000 1.065 257 I HN 0.289 nan 8.210 nan 0.000 0.418 258 L N 0.735 122.087 121.223 0.213 0.000 2.042 258 L HA -0.235 4.112 4.340 0.013 0.000 0.210 258 L C 2.443 179.374 176.870 0.103 0.000 1.076 258 L CA 1.732 56.634 54.840 0.103 0.000 0.749 258 L CB -1.023 40.981 42.059 -0.091 0.000 0.893 258 L HN 0.140 nan 8.230 nan 0.000 0.432 259 F N -0.022 119.924 119.950 -0.007 0.000 2.126 259 F HA -0.221 4.314 4.527 0.014 0.000 0.299 259 F C 2.189 177.997 175.800 0.012 0.000 1.096 259 F CA 1.787 59.774 58.000 -0.020 0.000 1.255 259 F CB -0.307 38.678 39.000 -0.026 0.000 0.997 259 F HN 0.100 nan 8.300 nan 0.000 0.479 260 I N -0.012 120.590 120.570 0.054 0.000 2.179 260 I HA -0.320 3.857 4.170 0.013 0.000 0.242 260 I C 2.509 178.522 176.117 -0.174 0.000 1.088 260 I CA 1.869 63.136 61.300 -0.056 0.000 1.357 260 I CB -0.971 37.157 38.000 0.215 0.000 1.051 260 I HN 0.296 nan 8.210 nan 0.000 0.409 261 T N -1.865 112.668 114.554 -0.034 0.000 2.867 261 T HA -0.139 4.218 4.350 0.013 0.000 0.268 261 T C 1.578 176.187 174.700 -0.151 0.000 1.057 261 T CA 1.112 63.160 62.100 -0.087 0.000 1.136 261 T CB -0.379 68.528 68.868 0.065 0.000 0.874 261 T HN 0.416 nan 8.240 nan 0.000 0.466 262 E N 0.416 120.520 120.200 -0.160 0.000 2.216 262 E HA 0.039 4.397 4.350 0.013 0.000 0.192 262 E C 2.008 178.460 176.600 -0.247 0.000 0.988 262 E CA 0.746 57.043 56.400 -0.171 0.000 0.834 262 E CB -0.070 29.549 29.700 -0.135 0.000 0.772 262 E HN 0.440 nan 8.360 nan 0.000 0.479 263 M N 0.500 119.873 119.600 -0.378 0.000 2.466 263 M HA 0.109 4.597 4.480 0.013 0.000 0.265 263 M C 0.753 176.856 176.300 -0.329 0.000 1.122 263 M CA 0.887 55.950 55.300 -0.395 0.000 1.157 263 M CB -0.087 32.143 32.600 -0.616 0.000 1.352 263 M HN -0.151 nan 8.290 nan 0.000 0.464 264 K N 0.071 120.237 120.400 -0.391 0.000 2.185 264 K HA 0.521 4.848 4.320 0.013 0.000 0.240 264 K C -0.490 175.881 176.600 -0.381 0.000 0.983 264 K CA -0.337 55.672 56.287 -0.463 0.000 0.873 264 K CB 1.574 33.550 32.500 -0.873 0.000 1.118 264 K HN -0.119 nan 8.250 nan 0.000 0.441 265 T N 0.189 114.565 114.554 -0.297 0.000 2.876 265 T HA 0.640 4.998 4.350 0.013 0.000 0.289 265 T C -0.333 174.341 174.700 -0.042 0.000 1.014 265 T CA -0.041 61.966 62.100 -0.156 0.000 0.986 265 T CB 1.680 70.484 68.868 -0.106 0.000 1.021 265 T HN 0.904 nan 8.240 nan 0.000 0.458 266 G N 3.441 112.219 108.800 -0.036 0.000 2.631 266 G HA2 -0.035 3.932 3.960 0.013 0.000 0.504 266 G HA3 -0.035 3.932 3.960 0.013 0.000 0.504 266 G C -3.144 171.691 174.900 -0.108 0.000 1.306 266 G CA -1.320 43.760 45.100 -0.033 0.000 0.897 266 G HN 0.702 nan 8.290 nan 0.000 0.520 267 P HA 0.451 nan 4.420 nan 0.000 0.271 267 P C 0.653 177.473 177.300 -0.800 0.000 1.216 267 P CA -0.386 62.458 63.100 -0.427 0.000 0.776 267 P CB 0.186 31.647 31.700 -0.397 0.000 0.881 268 F N 1.532 121.100 119.950 -0.636 0.000 2.216 268 F HA -0.188 4.346 4.527 0.012 0.000 0.300 268 F C 2.446 177.901 175.800 -0.575 0.000 1.085 268 F CA 1.725 59.366 58.000 -0.599 0.000 1.326 268 F CB -0.994 38.017 39.000 0.019 0.000 1.027 268 F HN 0.330 nan 8.300 nan 0.000 0.497 269 A N -0.276 122.135 122.820 -0.681 0.000 2.024 269 A HA -0.164 4.164 4.320 0.013 0.000 0.220 269 A C 2.147 179.535 177.584 -0.327 0.000 1.164 269 A CA 1.687 53.340 52.037 -0.640 0.000 0.643 269 A CB -0.361 18.072 19.000 -0.945 0.000 0.806 269 A HN 0.299 nan 8.150 nan 0.000 0.451 270 E N -0.494 119.475 120.200 -0.385 0.000 2.057 270 E HA -0.071 4.286 4.350 0.013 0.000 0.190 270 E C 1.752 178.261 176.600 -0.152 0.000 0.969 270 E CA 1.597 57.857 56.400 -0.233 0.000 0.812 270 E CB -0.585 28.992 29.700 -0.206 0.000 0.777 270 E HN 1.003 nan 8.360 nan 0.000 0.455 271 H N -1.080 117.942 119.070 -0.080 0.000 2.592 271 H HA 0.360 4.923 4.556 0.013 0.000 0.265 271 H C 0.251 175.580 175.328 0.001 0.000 0.955 271 H CA 0.182 56.196 56.048 -0.057 0.000 1.175 271 H CB 0.345 30.045 29.762 -0.104 0.000 1.433 271 H HN -0.170 nan 8.280 nan 0.000 0.537 272 S N 0.101 115.845 115.700 0.073 0.000 2.539 272 S HA 0.095 4.572 4.470 0.013 0.000 0.185 272 S C 0.429 175.152 174.600 0.205 0.000 1.181 272 S CA -0.557 57.783 58.200 0.233 0.000 1.216 272 S CB 0.057 63.555 63.200 0.497 0.000 1.476 272 S HN 0.414 nan 8.310 nan 0.000 0.395 273 N N 2.102 120.874 118.700 0.121 0.000 2.094 273 N HA -0.209 4.538 4.740 0.013 0.000 0.191 273 N C 1.731 177.367 175.510 0.210 0.000 1.023 273 N CA 1.877 55.028 53.050 0.168 0.000 0.857 273 N CB 0.040 38.590 38.487 0.104 0.000 1.013 273 N HN 0.330 nan 8.380 nan 0.000 0.426 274 Q N 0.033 119.911 119.800 0.130 0.000 2.084 274 Q HA -0.003 4.344 4.340 0.013 0.000 0.202 274 Q C 2.076 178.138 176.000 0.104 0.000 0.978 274 Q CA 1.040 56.898 55.803 0.092 0.000 0.844 274 Q CB -0.293 28.461 28.738 0.027 0.000 0.898 274 Q HN 0.418 nan 8.270 nan 0.000 0.426 275 L N -0.636 120.664 121.223 0.128 0.000 2.093 275 L HA -0.125 4.222 4.340 0.013 0.000 0.208 275 L C 2.185 179.252 176.870 0.328 0.000 1.085 275 L CA 0.839 55.820 54.840 0.234 0.000 0.755 275 L CB -0.473 41.715 42.059 0.216 0.000 0.904 275 L HN 0.520 nan 8.230 nan 0.000 0.435 276 W N 1.583 122.931 121.300 0.081 0.000 2.358 276 W HA -0.232 4.436 4.660 0.012 0.000 0.303 276 W C 1.836 178.309 176.519 -0.077 0.000 1.208 276 W CA 1.888 59.213 57.345 -0.033 0.000 1.274 276 W CB -0.262 29.214 29.460 0.026 0.000 1.138 276 W HN 0.265 nan 8.180 nan 0.000 0.515 277 N N 0.546 119.228 118.700 -0.030 0.000 2.216 277 N HA -0.146 4.601 4.740 0.013 0.000 0.183 277 N C 1.892 177.293 175.510 -0.181 0.000 1.017 277 N CA 1.585 54.535 53.050 -0.166 0.000 0.861 277 N CB -0.353 38.139 38.487 0.009 0.000 0.986 277 N HN 0.071 nan 8.380 nan 0.000 0.428 278 I N 0.782 121.329 120.570 -0.040 0.000 2.361 278 I HA -0.227 3.950 4.170 0.013 0.000 0.251 278 I C 2.236 178.290 176.117 -0.104 0.000 1.133 278 I CA 0.834 62.144 61.300 0.017 0.000 1.413 278 I CB -0.290 37.818 38.000 0.180 0.000 1.073 278 I HN 0.250 nan 8.210 nan 0.000 0.424 279 S N 1.064 116.551 115.700 -0.355 0.000 2.469 279 S HA -0.081 4.396 4.470 0.013 0.000 0.238 279 S C 1.998 176.171 174.600 -0.711 0.000 0.998 279 S CA 0.812 58.452 58.200 -0.934 0.000 0.957 279 S CB -0.285 62.067 63.200 -1.414 0.000 0.764 279 S HN 0.404 nan 8.310 nan 0.000 0.514 280 A N 0.976 123.457 122.820 -0.565 0.000 2.169 280 A HA 0.424 4.752 4.320 0.013 0.000 0.212 280 A C 0.877 178.258 177.584 -0.338 0.000 1.153 280 A CA 0.058 51.815 52.037 -0.466 0.000 0.756 280 A CB -0.397 18.349 19.000 -0.423 0.000 0.813 280 A HN 0.403 nan 8.150 nan 0.000 0.471 281 V N 1.335 121.071 119.914 -0.297 0.000 2.529 281 V HA 0.047 4.175 4.120 0.013 0.000 0.292 281 V C -1.245 174.674 176.094 -0.290 0.000 1.028 281 V CA -0.592 61.573 62.300 -0.226 0.000 1.074 281 V CB 0.929 32.657 31.823 -0.158 0.000 0.958 281 V HN 0.283 nan 8.190 nan 0.000 0.481 282 P HA -0.093 nan 4.420 nan 0.000 0.216 282 P C 0.375 177.528 177.300 -0.244 0.000 1.150 282 P CA 1.229 64.196 63.100 -0.222 0.000 0.843 282 P CB 0.182 31.796 31.700 -0.144 0.000 0.787 283 S N -3.625 111.944 115.700 -0.218 0.000 2.569 283 S HA 0.263 4.741 4.470 0.013 0.000 0.280 283 S C 0.046 174.539 174.600 -0.178 0.000 1.111 283 S CA -0.923 57.166 58.200 -0.185 0.000 0.887 283 S CB 0.312 63.486 63.200 -0.044 0.000 1.095 283 S HN 0.014 nan 8.310 nan 0.000 0.476 284 W N 1.184 122.461 121.300 -0.038 0.000 2.392 284 W HA -0.014 4.654 4.660 0.013 0.000 0.279 284 W C 2.899 179.421 176.519 0.004 0.000 1.225 284 W CA 1.156 58.477 57.345 -0.041 0.000 1.233 284 W CB -0.170 29.253 29.460 -0.061 0.000 1.122 284 W HN 0.818 nan 8.180 nan 0.000 0.561 285 S N 0.515 116.343 115.700 0.214 0.000 2.356 285 S HA -0.190 4.287 4.470 0.013 0.000 0.223 285 S C 2.079 176.748 174.600 0.115 0.000 1.032 285 S CA 1.345 59.634 58.200 0.149 0.000 1.005 285 S CB -0.200 63.062 63.200 0.103 0.000 0.867 285 S HN -0.005 nan 8.310 nan 0.000 0.449 286 K N 0.923 121.364 120.400 0.069 0.000 2.148 286 K HA 0.074 4.402 4.320 0.013 0.000 0.204 286 K C 2.146 178.789 176.600 0.072 0.000 1.050 286 K CA 0.841 57.157 56.287 0.048 0.000 0.942 286 K CB -1.075 31.425 32.500 0.000 0.000 0.724 286 K HN 0.349 nan 8.250 nan 0.000 0.446 287 V N 2.449 122.409 119.914 0.076 0.000 2.295 287 V HA -0.257 3.871 4.120 0.013 0.000 0.246 287 V C 2.391 178.611 176.094 0.211 0.000 1.049 287 V CA 1.817 64.195 62.300 0.130 0.000 1.024 287 V CB -0.543 31.363 31.823 0.137 0.000 0.648 287 V HN 0.459 nan 8.190 nan 0.000 0.447 288 N N -0.272 118.569 118.700 0.234 0.000 2.069 288 N HA -0.239 4.508 4.740 0.013 0.000 0.191 288 N C 1.988 177.607 175.510 0.181 0.000 1.031 288 N CA 1.918 55.104 53.050 0.227 0.000 0.852 288 N CB -0.024 38.588 38.487 0.209 0.000 1.018 288 N HN 0.594 nan 8.380 nan 0.000 0.423 289 Q N -0.378 119.509 119.800 0.145 0.000 2.084 289 Q HA -0.074 4.274 4.340 0.013 0.000 0.202 289 Q C 2.146 178.227 176.000 0.135 0.000 0.978 289 Q CA 1.436 57.312 55.803 0.123 0.000 0.844 289 Q CB -0.291 28.504 28.738 0.094 0.000 0.898 289 Q HN 0.452 nan 8.270 nan 0.000 0.426 290 G N 0.800 109.681 108.800 0.136 0.000 2.408 290 G HA2 -0.197 3.770 3.960 0.013 0.000 0.217 290 G HA3 -0.197 3.770 3.960 0.013 0.000 0.217 290 G C 1.390 176.413 174.900 0.205 0.000 1.150 290 G CA 0.364 45.550 45.100 0.143 0.000 0.776 290 G HN 0.167 nan 8.290 nan 0.000 0.542 291 L N -0.009 121.362 121.223 0.247 0.000 2.156 291 L HA 0.072 4.419 4.340 0.013 0.000 0.208 291 L C 2.776 179.887 176.870 0.401 0.000 1.095 291 L CA 0.405 55.466 54.840 0.369 0.000 0.770 291 L CB -0.279 42.000 42.059 0.365 0.000 0.914 291 L HN 0.215 nan 8.230 nan 0.000 0.439 292 I N -0.310 120.418 120.570 0.263 0.000 2.252 292 I HA -0.294 3.883 4.170 0.013 0.000 0.245 292 I C 2.860 179.106 176.117 0.215 0.000 1.102 292 I CA 1.155 62.587 61.300 0.220 0.000 1.385 292 I CB -0.294 37.798 38.000 0.153 0.000 1.064 292 I HN 0.254 nan 8.210 nan 0.000 0.414 293 R N 1.126 121.737 120.500 0.185 0.000 2.066 293 R HA -0.200 4.147 4.340 0.013 0.000 0.232 293 R C 2.403 178.805 176.300 0.170 0.000 1.131 293 R CA 1.618 57.808 56.100 0.151 0.000 0.955 293 R CB -0.263 30.112 30.300 0.126 0.000 0.851 293 R HN 0.266 nan 8.270 nan 0.000 0.432 294 M N -0.185 119.561 119.600 0.243 0.000 2.159 294 M HA -0.215 4.272 4.480 0.013 0.000 0.263 294 M C 1.896 178.337 176.300 0.235 0.000 1.063 294 M CA 1.633 57.117 55.300 0.307 0.000 1.110 294 M CB -0.276 32.595 32.600 0.451 0.000 1.374 294 M HN 0.250 nan 8.290 nan 0.000 0.411 295 Y N 1.307 121.562 120.300 -0.075 0.000 2.128 295 Y HA -0.249 4.308 4.550 0.012 0.000 0.284 295 Y C 1.972 177.723 175.900 -0.248 0.000 1.154 295 Y CA 1.963 59.663 58.100 -0.667 0.000 1.149 295 Y CB -0.393 37.733 38.460 -0.556 0.000 0.976 295 Y HN 0.209 nan 8.280 nan 0.000 0.505 296 K N -0.469 119.876 120.400 -0.092 0.000 2.147 296 K HA -0.115 4.212 4.320 0.013 0.000 0.205 296 K C 2.288 178.865 176.600 -0.037 0.000 1.049 296 K CA 1.112 57.352 56.287 -0.078 0.000 0.936 296 K CB -0.281 32.251 32.500 0.054 0.000 0.722 296 K HN 0.373 nan 8.250 nan 0.000 0.446 297 A N 1.423 124.256 122.820 0.022 0.000 1.898 297 A HA -0.105 4.223 4.320 0.013 0.000 0.214 297 A C 1.730 179.369 177.584 0.092 0.000 1.183 297 A CA 1.043 53.117 52.037 0.062 0.000 0.622 297 A CB -0.098 18.962 19.000 0.100 0.000 0.824 297 A HN 0.210 nan 8.150 nan 0.000 0.444 298 E N -1.710 118.582 120.200 0.153 0.000 2.385 298 E HA 0.002 4.359 4.350 0.013 0.000 0.194 298 E C 1.524 178.293 176.600 0.281 0.000 1.013 298 E CA 0.606 57.224 56.400 0.364 0.000 0.866 298 E CB 0.138 30.202 29.700 0.607 0.000 0.832 298 E HN 0.648 nan 8.360 nan 0.000 0.500 299 C N -0.523 118.752 119.300 -0.042 0.000 2.926 299 C HA 0.194 4.661 4.460 0.013 0.000 0.272 299 C C 2.202 177.098 174.990 -0.158 0.000 2.141 299 C CA -0.227 58.713 59.018 -0.130 0.000 1.841 299 C CB -0.653 26.833 27.740 -0.423 0.000 1.421 299 C HN 0.252 nan 8.230 nan 0.000 0.756 300 L N 1.008 122.046 121.223 -0.307 0.000 2.191 300 L HA -0.035 4.312 4.340 0.013 0.000 0.212 300 L C 1.773 178.779 176.870 0.226 0.000 1.103 300 L CA 1.697 56.537 54.840 0.001 0.000 0.769 300 L CB -0.674 41.376 42.059 -0.015 0.000 0.908 300 L HN 0.571 nan 8.230 nan 0.000 0.438 301 E N -0.589 119.667 120.200 0.094 0.000 2.501 301 E HA 0.029 4.387 4.350 0.013 0.000 0.201 301 E C 0.157 176.811 176.600 0.089 0.000 1.016 301 E CA -0.135 56.334 56.400 0.114 0.000 0.920 301 E CB 0.593 30.325 29.700 0.054 0.000 1.023 301 E HN 0.011 nan 8.360 nan 0.000 0.474 302 K N 0.833 121.271 120.400 0.064 0.000 2.266 302 K HA 0.118 4.445 4.320 0.013 0.000 0.274 302 K C 0.229 176.858 176.600 0.048 0.000 1.090 302 K CA -0.342 55.973 56.287 0.046 0.000 0.925 302 K CB -0.065 32.460 32.500 0.043 0.000 1.225 302 K HN -0.106 nan 8.250 nan 0.000 0.458 303 F N 6.476 126.392 119.950 -0.057 0.000 2.045 303 F HA -0.202 4.333 4.527 0.014 0.000 0.297 303 F C -1.075 174.664 175.800 -0.102 0.000 1.114 303 F CA 1.866 59.817 58.000 -0.081 0.000 1.207 303 F CB -0.551 38.404 39.000 -0.075 0.000 0.964 303 F HN 0.605 nan 8.300 nan 0.000 0.486 304 P HA -0.161 nan 4.420 nan 0.000 0.218 304 P C 1.816 179.078 177.300 -0.064 0.000 1.148 304 P CA 1.869 64.950 63.100 -0.033 0.000 0.822 304 P CB -0.036 31.713 31.700 0.082 0.000 0.784 305 V N -1.023 118.876 119.914 -0.025 0.000 2.341 305 V HA -0.076 4.051 4.120 0.013 0.000 0.240 305 V C 2.135 178.169 176.094 -0.100 0.000 1.035 305 V CA 1.108 63.426 62.300 0.030 0.000 1.033 305 V CB -0.901 31.008 31.823 0.144 0.000 0.678 305 V HN -0.038 nan 8.190 nan 0.000 0.464 306 I N 1.029 121.489 120.570 -0.184 0.000 3.111 306 I HA -0.142 4.036 4.170 0.013 0.000 0.272 306 I C 2.492 178.334 176.117 -0.457 0.000 1.268 306 I CA 1.040 62.168 61.300 -0.286 0.000 1.467 306 I CB -0.465 37.357 38.000 -0.296 0.000 1.087 306 I HN 0.531 nan 8.210 nan 0.000 0.467 307 Q N -0.878 118.521 119.800 -0.668 0.000 2.368 307 Q HA -0.238 4.109 4.340 0.013 0.000 0.210 307 Q C 0.979 176.580 176.000 -0.665 0.000 0.982 307 Q CA 1.939 57.229 55.803 -0.854 0.000 0.884 307 Q CB -0.771 27.117 28.738 -1.417 0.000 0.933 307 Q HN 0.584 nan 8.270 nan 0.000 0.460 308 H N -0.937 117.984 119.070 -0.248 0.000 2.524 308 H HA 0.208 4.771 4.556 0.012 0.000 0.280 308 H C -0.678 174.544 175.328 -0.176 0.000 1.018 308 H CA -0.618 55.326 56.048 -0.174 0.000 1.165 308 H CB 0.041 29.705 29.762 -0.164 0.000 1.411 308 H HN 0.196 nan 8.280 nan 0.000 0.569 309 F N 2.610 122.368 119.950 -0.320 0.000 2.529 309 F HA 0.083 4.619 4.527 0.014 0.000 0.365 309 F C 0.255 175.781 175.800 -0.457 0.000 1.102 309 F CA -0.103 57.618 58.000 -0.465 0.000 1.271 309 F CB 0.442 38.935 39.000 -0.844 0.000 1.120 309 F HN -0.082 nan 8.300 nan 0.000 0.579 310 K N 6.213 126.183 120.400 -0.716 0.000 2.182 310 K HA 0.414 4.742 4.320 0.013 0.000 0.262 310 K C -1.520 174.848 176.600 -0.387 0.000 0.957 310 K CA -0.571 55.479 56.287 -0.396 0.000 0.842 310 K CB 1.550 33.805 32.500 -0.409 0.000 1.099 310 K HN 0.409 nan 8.250 nan 0.000 0.438 311 F N 0.361 120.403 119.950 0.154 0.000 2.482 311 F HA 0.468 5.003 4.527 0.013 0.000 0.331 311 F C 0.912 176.813 175.800 0.169 0.000 1.115 311 F CA -0.483 57.663 58.000 0.243 0.000 0.955 311 F CB 2.068 41.191 39.000 0.206 0.000 1.136 311 F HN 0.691 nan 8.300 nan 0.000 0.452 312 G N 0.475 109.487 108.800 0.353 0.000 3.377 312 G HA2 0.292 4.259 3.960 0.013 0.000 0.182 312 G HA3 0.292 4.259 3.960 0.013 0.000 0.182 312 G C 0.586 175.627 174.900 0.236 0.000 1.166 312 G CA 0.261 45.514 45.100 0.255 0.000 0.771 312 G HN 0.576 nan 8.290 nan 0.000 0.701 313 S N -0.673 115.156 115.700 0.215 0.000 2.468 313 S HA 0.192 4.670 4.470 0.013 0.000 0.226 313 S C 2.321 177.016 174.600 0.159 0.000 1.051 313 S CA 0.360 58.655 58.200 0.159 0.000 0.943 313 S CB -0.246 63.001 63.200 0.078 0.000 0.810 313 S HN 0.250 nan 8.310 nan 0.000 0.509 314 L N 0.355 121.702 121.223 0.206 0.000 2.109 314 L HA 0.301 4.649 4.340 0.013 0.000 0.207 314 L C 0.481 177.427 176.870 0.127 0.000 1.086 314 L CA 0.883 55.819 54.840 0.161 0.000 0.760 314 L CB -0.244 41.918 42.059 0.171 0.000 0.910 314 L HN 0.274 nan 8.230 nan 0.000 0.437 315 L N 1.699 123.037 121.223 0.192 0.000 2.495 315 L HA 0.355 4.703 4.340 0.013 0.000 0.248 315 L C -2.445 174.643 176.870 0.364 0.000 1.229 315 L CA -1.527 53.457 54.840 0.240 0.000 0.942 315 L CB 1.195 43.402 42.059 0.247 0.000 1.242 315 L HN -0.140 nan 8.230 nan 0.000 0.484 316 P HA 0.143 nan 4.420 nan 0.000 0.281 316 P C 0.614 177.979 177.300 0.108 0.000 1.249 316 P CA -0.491 62.695 63.100 0.143 0.000 0.810 316 P CB 2.413 34.052 31.700 -0.102 0.000 1.008 317 I N 1.865 122.464 120.570 0.049 0.000 2.928 317 I HA -0.060 4.117 4.170 0.013 0.000 0.266 317 I C 1.087 177.157 176.117 -0.078 0.000 1.234 317 I CA 0.413 61.601 61.300 -0.187 0.000 1.483 317 I CB -1.406 36.344 38.000 -0.416 0.000 1.097 317 I HN 0.429 nan 8.210 nan 0.000 0.455 318 H N 0.515 119.605 119.070 0.034 0.000 2.948 318 H HA 0.288 4.852 4.556 0.012 0.000 0.351 318 H C -2.445 172.899 175.328 0.027 0.000 1.079 318 H CA -2.593 53.468 56.048 0.022 0.000 1.407 318 H CB -1.227 28.555 29.762 0.032 0.000 1.373 318 H HN 0.032 nan 8.280 nan 0.000 0.605 319 P HA -0.089 nan 4.420 nan 0.000 0.264 319 P C -0.112 177.324 177.300 0.226 0.000 1.179 319 P CA -0.140 63.046 63.100 0.142 0.000 0.763 319 P CB 0.446 32.195 31.700 0.082 0.000 0.806 320 V N 3.848 123.832 119.914 0.117 0.000 2.673 320 V HA 0.204 4.331 4.120 0.013 0.000 0.303 320 V C 0.269 176.433 176.094 0.116 0.000 1.046 320 V CA 1.060 63.431 62.300 0.119 0.000 1.126 320 V CB 0.075 31.939 31.823 0.068 0.000 0.934 320 V HN 0.845 nan 8.190 nan 0.000 0.487 321 T N 3.144 117.777 114.554 0.132 0.000 2.901 321 T HA 0.828 5.186 4.350 0.013 0.000 0.293 321 T C -0.328 174.411 174.700 0.066 0.000 1.084 321 T CA -0.080 62.069 62.100 0.081 0.000 1.008 321 T CB 1.904 70.809 68.868 0.062 0.000 1.170 321 T HN 1.159 nan 8.240 nan 0.000 0.509 322 S N 0.000 115.725 115.700 0.041 0.000 2.498 322 S HA 0.000 4.478 4.470 0.013 0.000 0.327 322 S CA 0.000 58.220 58.200 0.034 0.000 1.107 322 S CB 0.000 63.216 63.200 0.027 0.000 0.593 322 S HN 0.000 nan 8.310 nan 0.000 0.517