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 2pss_1_A DATA FIRST_RESID 41 DATA SEQUENCE KKWFSEFSIM WPGQAFSLKI KKILYETKSK YQNVLVFEST TYGKVLVLDG DATA SEQUENCE VIQLTEKDEF AYHEMMTHVP MTVSKEPKNV LVVGGGDGGI IRELCKYKSV DATA SEQUENCE ENIDICEIDE TVIEVSKIYF KNISCGYEDK RVNVFIEDAS KFLENVTNTY DATA SEQUENCE DVIIVDSSXX XXXXXXXXXX NFYEKIYNAL KPNGYCVAQC ESLWIHVGTI DATA SEQUENCE KNMIGYAKKL FKKVEYANIS IPTYPCGCIG ILCCSKTDTG LTKPNKKLES DATA SEQUENCE KEFADLKYYN YENHSAAFKL PAFLLKEIEN I 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 41 K HA 0.000 nan 4.320 nan 0.000 0.191 41 K C 0.000 176.625 176.600 0.042 0.000 0.988 41 K CA 0.000 56.290 56.287 0.005 0.000 0.838 41 K CB 0.000 32.471 32.500 -0.049 0.000 1.064 42 K N 0.256 120.644 120.400 -0.019 0.000 2.350 42 K HA 0.598 4.884 4.320 -0.057 0.000 0.241 42 K C -1.891 174.689 176.600 -0.032 0.000 0.994 42 K CA -0.532 55.788 56.287 0.054 0.000 0.839 42 K CB 0.908 33.416 32.500 0.013 0.000 1.244 42 K HN 0.412 nan 8.250 nan 0.000 0.443 43 W N 2.615 123.869 121.300 -0.077 0.000 2.587 43 W HA 0.404 5.080 4.660 0.026 0.000 0.324 43 W C -0.848 175.607 176.519 -0.108 0.000 1.040 43 W CA -0.568 56.721 57.345 -0.093 0.000 1.222 43 W CB 0.941 30.346 29.460 -0.092 0.000 1.381 43 W HN 0.352 nan 8.180 nan 0.000 0.483 44 F N 3.326 123.207 119.950 -0.115 0.000 2.427 44 F HA 0.600 5.113 4.527 -0.024 0.000 0.352 44 F C 0.141 175.948 175.800 0.012 0.000 1.100 44 F CA 0.126 58.048 58.000 -0.130 0.000 1.191 44 F CB 0.704 39.515 39.000 -0.315 0.000 1.128 44 F HN 0.094 nan 8.300 nan 0.000 0.533 45 S N 4.732 119.833 115.700 -0.999 0.000 2.521 45 S HA 0.264 4.699 4.470 -0.057 0.000 0.295 45 S C -1.059 172.914 174.600 -1.045 0.000 1.098 45 S CA -0.817 56.895 58.200 -0.812 0.000 0.999 45 S CB 1.550 64.524 63.200 -0.376 0.000 1.034 45 S HN 0.697 nan 8.310 nan 0.000 0.483 46 E N 2.573 122.340 120.200 -0.721 0.000 2.063 46 E HA 0.407 4.723 4.350 -0.057 0.000 0.265 46 E C -1.466 175.007 176.600 -0.211 0.000 0.919 46 E CA -0.267 55.989 56.400 -0.239 0.000 0.756 46 E CB 0.469 30.291 29.700 0.204 0.000 1.120 46 E HN 0.419 nan 8.360 nan 0.000 0.414 47 F N 1.359 121.368 119.950 0.098 0.000 2.523 47 F HA 0.549 4.988 4.527 -0.146 0.000 0.329 47 F C 0.441 176.165 175.800 -0.127 0.000 1.061 47 F CA -0.672 57.354 58.000 0.043 0.000 0.967 47 F CB 2.242 41.221 39.000 -0.034 0.000 1.218 47 F HN 0.212 nan 8.300 nan 0.000 0.480 48 S N 0.810 116.388 115.700 -0.205 0.000 2.578 48 S HA 0.296 4.731 4.470 -0.057 0.000 0.285 48 S C 0.181 174.478 174.600 -0.505 0.000 1.126 48 S CA -0.791 57.071 58.200 -0.563 0.000 0.878 48 S CB 0.558 62.956 63.200 -1.336 0.000 1.091 48 S HN 0.694 nan 8.310 nan 0.000 0.450 49 I N 1.649 122.032 120.570 -0.312 0.000 3.083 49 I HA 0.040 4.176 4.170 -0.057 0.000 0.273 49 I C 1.681 177.711 176.117 -0.145 0.000 1.297 49 I CA 0.653 61.848 61.300 -0.175 0.000 1.452 49 I CB -0.277 37.661 38.000 -0.102 0.000 1.078 49 I HN 0.480 nan 8.210 nan 0.000 0.484 50 M N 0.858 120.271 119.600 -0.313 0.000 2.349 50 M HA 0.052 4.498 4.480 -0.057 0.000 0.266 50 M C 0.193 176.699 176.300 0.343 0.000 1.076 50 M CA 0.954 56.255 55.300 0.002 0.000 1.126 50 M CB -0.786 31.741 32.600 -0.122 0.000 1.392 50 M HN 0.676 nan 8.290 nan 0.000 0.440 51 W N 1.242 122.637 121.300 0.159 0.000 2.036 51 W HA 0.557 5.175 4.660 -0.070 0.000 0.294 51 W C -2.957 173.605 176.519 0.071 0.000 0.948 51 W CA -2.427 54.968 57.345 0.083 0.000 1.774 51 W CB -0.787 28.715 29.460 0.069 0.000 1.950 51 W HN -0.164 nan 8.180 nan 0.000 0.384 52 P HA 0.315 nan 4.420 nan 0.000 0.274 52 P C 1.079 178.454 177.300 0.126 0.000 1.231 52 P CA 1.125 64.279 63.100 0.089 0.000 0.790 52 P CB 1.594 33.320 31.700 0.043 0.000 0.951 53 G N 0.594 109.469 108.800 0.124 0.000 2.217 53 G HA2 -0.183 3.743 3.960 -0.057 0.000 0.246 53 G HA3 -0.183 3.743 3.960 -0.057 0.000 0.246 53 G C -0.016 174.957 174.900 0.121 0.000 0.990 53 G CA 0.476 45.638 45.100 0.103 0.000 0.627 53 G HN 0.890 nan 8.290 nan 0.000 0.522 54 Q N -0.750 119.158 119.800 0.179 0.000 2.451 54 Q HA 0.872 5.178 4.340 -0.057 0.000 0.281 54 Q C -0.632 175.472 176.000 0.173 0.000 1.099 54 Q CA -0.579 55.314 55.803 0.149 0.000 0.806 54 Q CB 2.404 31.214 28.738 0.120 0.000 1.419 54 Q HN 1.543 nan 8.270 nan 0.000 0.427 55 A N 1.012 123.856 122.820 0.041 0.000 2.606 55 A HA 0.769 5.055 4.320 -0.057 0.000 0.293 55 A C -2.164 175.401 177.584 -0.031 0.000 1.082 55 A CA -0.628 51.339 52.037 -0.117 0.000 0.685 55 A CB 1.784 20.425 19.000 -0.599 0.000 1.284 55 A HN 0.670 nan 8.150 nan 0.000 0.408 56 F N 1.028 120.861 119.950 -0.196 0.000 2.551 56 F HA 0.786 5.290 4.527 -0.038 0.000 0.316 56 F C -0.342 175.403 175.800 -0.092 0.000 1.089 56 F CA -0.325 57.601 58.000 -0.123 0.000 0.915 56 F CB 2.342 41.276 39.000 -0.110 0.000 1.186 56 F HN 0.491 nan 8.300 nan 0.000 0.456 57 S N 5.463 120.666 115.700 -0.828 0.000 2.536 57 S HA 0.775 5.210 4.470 -0.057 0.000 0.287 57 S C -1.322 173.024 174.600 -0.423 0.000 1.101 57 S CA -0.693 57.263 58.200 -0.407 0.000 0.950 57 S CB 1.853 65.008 63.200 -0.075 0.000 1.056 57 S HN 0.611 nan 8.310 nan 0.000 0.481 58 L N 1.933 123.104 121.223 -0.086 0.000 2.386 58 L HA 0.544 4.850 4.340 -0.057 0.000 0.271 58 L C -0.125 176.566 176.870 -0.299 0.000 0.993 58 L CA -0.780 53.979 54.840 -0.134 0.000 0.819 58 L CB 1.906 43.996 42.059 0.051 0.000 1.294 58 L HN 0.481 nan 8.230 nan 0.000 0.414 59 K N 2.700 122.600 120.400 -0.832 0.000 2.322 59 K HA 0.395 4.681 4.320 -0.057 0.000 0.283 59 K C -0.634 175.701 176.600 -0.441 0.000 1.042 59 K CA -0.356 55.219 56.287 -1.187 0.000 0.958 59 K CB 0.649 32.328 32.500 -1.370 0.000 0.984 59 K HN 0.453 nan 8.250 nan 0.000 0.473 60 I N 5.241 125.568 120.570 -0.404 0.000 2.337 60 I HA 0.008 4.144 4.170 -0.057 0.000 0.291 60 I C 1.410 177.458 176.117 -0.116 0.000 1.046 60 I CA -0.019 61.153 61.300 -0.213 0.000 1.324 60 I CB 1.210 39.001 38.000 -0.347 0.000 1.409 60 I HN 0.703 nan 8.210 nan 0.000 0.494 61 K N 6.583 126.982 120.400 -0.000 0.000 2.044 61 K HA 0.025 4.311 4.320 -0.057 0.000 0.204 61 K C -0.005 176.598 176.600 0.006 0.000 1.049 61 K CA 1.147 57.431 56.287 -0.004 0.000 0.945 61 K CB 0.382 32.894 32.500 0.020 0.000 0.724 61 K HN 0.649 nan 8.250 nan 0.000 0.440 62 K N 0.023 120.449 120.400 0.044 0.000 2.583 62 K HA 0.220 4.506 4.320 -0.057 0.000 0.260 62 K C -1.008 175.633 176.600 0.067 0.000 0.931 62 K CA -0.574 55.731 56.287 0.031 0.000 0.849 62 K CB 0.778 33.291 32.500 0.022 0.000 1.347 62 K HN -0.100 nan 8.250 nan 0.000 0.425 63 I N 3.486 124.076 120.570 0.033 0.000 2.648 63 I HA -0.034 4.102 4.170 -0.057 0.000 0.284 63 I C 1.068 177.196 176.117 0.019 0.000 1.153 63 I CA -0.202 61.125 61.300 0.045 0.000 1.426 63 I CB 0.402 38.400 38.000 -0.003 0.000 1.381 63 I HN 0.579 nan 8.210 nan 0.000 0.571 64 L N 6.117 127.328 121.223 -0.021 0.000 2.577 64 L HA 0.242 4.548 4.340 -0.057 0.000 0.225 64 L C -0.279 176.541 176.870 -0.084 0.000 1.053 64 L CA 0.031 54.805 54.840 -0.110 0.000 0.866 64 L CB 0.327 42.198 42.059 -0.313 0.000 1.132 64 L HN 0.559 nan 8.230 nan 0.000 0.486 65 Y N -0.094 120.061 120.300 -0.242 0.000 2.620 65 Y HA 0.481 4.998 4.550 -0.056 0.000 0.331 65 Y C -1.656 174.209 175.900 -0.057 0.000 1.173 65 Y CA -1.164 56.850 58.100 -0.144 0.000 1.076 65 Y CB 1.549 39.873 38.460 -0.228 0.000 1.336 65 Y HN -0.070 nan 8.280 nan 0.000 0.459 66 E N 2.852 122.534 120.200 -0.864 0.000 2.397 66 E HA 0.513 4.829 4.350 -0.057 0.000 0.293 66 E C -1.878 174.335 176.600 -0.645 0.000 0.930 66 E CA -0.455 55.636 56.400 -0.515 0.000 0.793 66 E CB 2.104 31.663 29.700 -0.235 0.000 1.259 66 E HN 0.713 nan 8.360 nan 0.000 0.406 67 T N 2.127 116.472 114.554 -0.349 0.000 2.821 67 T HA 0.346 4.661 4.350 -0.057 0.000 0.306 67 T C -1.799 172.885 174.700 -0.025 0.000 1.313 67 T CA -0.701 61.294 62.100 -0.174 0.000 1.012 67 T CB 1.457 70.278 68.868 -0.078 0.000 1.298 67 T HN 0.252 nan 8.240 nan 0.000 0.502 68 K N 2.839 123.240 120.400 0.001 0.000 2.414 68 K HA 0.454 4.740 4.320 -0.057 0.000 0.251 68 K C 0.400 177.025 176.600 0.042 0.000 1.037 68 K CA -0.461 55.841 56.287 0.026 0.000 0.980 68 K CB 0.583 33.090 32.500 0.011 0.000 1.280 68 K HN 0.742 nan 8.250 nan 0.000 0.451 69 S N 2.292 118.037 115.700 0.074 0.000 2.617 69 S HA 0.057 4.493 4.470 -0.057 0.000 0.259 69 S C 1.261 175.873 174.600 0.021 0.000 1.301 69 S CA -0.315 57.934 58.200 0.082 0.000 0.984 69 S CB 1.264 64.549 63.200 0.143 0.000 0.954 69 S HN 0.718 nan 8.310 nan 0.000 0.572 70 K N -0.414 119.965 120.400 -0.035 0.000 2.286 70 K HA -0.155 4.131 4.320 -0.057 0.000 0.203 70 K C 0.884 177.235 176.600 -0.416 0.000 1.045 70 K CA 1.607 57.745 56.287 -0.249 0.000 0.935 70 K CB -0.234 32.056 32.500 -0.350 0.000 0.737 70 K HN 0.808 nan 8.250 nan 0.000 0.460 71 Y N -0.608 119.716 120.300 0.040 0.000 2.581 71 Y HA 0.126 4.641 4.550 -0.058 0.000 0.271 71 Y C 0.499 176.422 175.900 0.037 0.000 1.100 71 Y CA -0.277 57.844 58.100 0.036 0.000 1.281 71 Y CB 0.836 39.318 38.460 0.037 0.000 1.237 71 Y HN 0.080 nan 8.280 nan 0.000 0.514 72 Q N -0.818 119.082 119.800 0.168 0.000 2.702 72 Q HA 0.256 4.562 4.340 -0.057 0.000 0.289 72 Q C -1.757 174.304 176.000 0.102 0.000 0.923 72 Q CA -0.944 54.933 55.803 0.125 0.000 0.787 72 Q CB 0.968 29.787 28.738 0.133 0.000 1.476 72 Q HN -0.015 nan 8.270 nan 0.000 0.402 73 N N 0.261 119.014 118.700 0.089 0.000 2.530 73 N HA 0.335 5.041 4.740 -0.057 0.000 0.273 73 N C -0.942 174.628 175.510 0.100 0.000 1.173 73 N CA 0.082 53.181 53.050 0.082 0.000 0.967 73 N CB 1.512 40.045 38.487 0.077 0.000 1.109 73 N HN 0.322 nan 8.380 nan 0.000 0.453 74 V N 3.091 123.063 119.914 0.096 0.000 2.531 74 V HA 0.435 4.521 4.120 -0.057 0.000 0.301 74 V C -0.360 175.794 176.094 0.099 0.000 1.034 74 V CA -0.816 61.561 62.300 0.129 0.000 0.865 74 V CB 1.724 33.670 31.823 0.206 0.000 0.995 74 V HN 0.456 nan 8.190 nan 0.000 0.424 75 L N 6.135 127.421 121.223 0.105 0.000 2.408 75 L HA 0.890 5.196 4.340 -0.057 0.000 0.268 75 L C -1.111 175.828 176.870 0.115 0.000 0.986 75 L CA -0.167 54.726 54.840 0.090 0.000 0.820 75 L CB 2.225 44.331 42.059 0.079 0.000 1.303 75 L HN 0.416 nan 8.230 nan 0.000 0.411 76 V N 5.424 125.402 119.914 0.107 0.000 2.604 76 V HA 0.683 4.769 4.120 -0.057 0.000 0.305 76 V C -0.720 175.413 176.094 0.065 0.000 1.043 76 V CA -0.401 61.918 62.300 0.031 0.000 0.888 76 V CB 1.468 33.200 31.823 -0.152 0.000 0.995 76 V HN 0.735 nan 8.190 nan 0.000 0.429 77 F N 1.110 121.001 119.950 -0.098 0.000 2.631 77 F HA 0.816 5.316 4.527 -0.045 0.000 0.308 77 F C -0.692 175.064 175.800 -0.073 0.000 1.097 77 F CA -1.280 56.658 58.000 -0.103 0.000 0.952 77 F CB 1.684 40.628 39.000 -0.094 0.000 1.307 77 F HN 0.442 nan 8.300 nan 0.000 0.450 78 E N 2.140 122.398 120.200 0.097 0.000 2.223 78 E HA 0.409 4.725 4.350 -0.057 0.000 0.282 78 E C -0.426 176.294 176.600 0.200 0.000 1.046 78 E CA -0.188 56.238 56.400 0.042 0.000 0.857 78 E CB 0.922 30.641 29.700 0.031 0.000 1.055 78 E HN 0.793 nan 8.360 nan 0.000 0.409 79 S N 2.115 117.883 115.700 0.114 0.000 2.693 79 S HA 0.203 4.639 4.470 -0.057 0.000 0.276 79 S C 1.154 175.811 174.600 0.095 0.000 1.192 79 S CA -0.022 58.303 58.200 0.208 0.000 0.994 79 S CB 1.274 64.598 63.200 0.207 0.000 1.012 79 S HN 0.630 nan 8.310 nan 0.000 0.550 80 T N -2.501 112.078 114.554 0.043 0.000 2.985 80 T HA 0.026 4.341 4.350 -0.057 0.000 0.266 80 T C 1.360 176.085 174.700 0.041 0.000 1.076 80 T CA 1.170 63.276 62.100 0.010 0.000 1.135 80 T CB -0.839 67.996 68.868 -0.054 0.000 0.890 80 T HN 0.909 nan 8.240 nan 0.000 0.480 81 T N -3.146 111.470 114.554 0.103 0.000 3.087 81 T HA 0.308 4.624 4.350 -0.057 0.000 0.283 81 T C 0.526 175.250 174.700 0.038 0.000 0.956 81 T CA -0.524 61.625 62.100 0.083 0.000 0.894 81 T CB -0.227 68.703 68.868 0.103 0.000 1.160 81 T HN 0.313 nan 8.240 nan 0.000 0.532 82 Y N 2.112 122.427 120.300 0.025 0.000 2.612 82 Y HA 0.546 5.066 4.550 -0.051 0.000 0.250 82 Y C 1.725 177.631 175.900 0.010 0.000 1.175 82 Y CA -0.236 57.880 58.100 0.028 0.000 1.205 82 Y CB 0.623 39.108 38.460 0.042 0.000 1.201 82 Y HN 0.562 nan 8.280 nan 0.000 0.532 83 G N 0.969 109.831 108.800 0.102 0.000 2.539 83 G HA2 -0.298 3.628 3.960 -0.057 0.000 0.256 83 G HA3 -0.298 3.628 3.960 -0.057 0.000 0.256 83 G C -0.224 174.690 174.900 0.024 0.000 1.233 83 G CA -0.577 44.559 45.100 0.061 0.000 0.936 83 G HN 0.179 nan 8.290 nan 0.000 0.571 84 K N -0.515 119.901 120.400 0.028 0.000 2.237 84 K HA 0.540 4.826 4.320 -0.057 0.000 0.270 84 K C -0.090 176.554 176.600 0.074 0.000 1.015 84 K CA -0.273 55.998 56.287 -0.028 0.000 0.949 84 K CB 1.372 33.763 32.500 -0.182 0.000 0.976 84 K HN 0.481 nan 8.250 nan 0.000 0.472 85 V N 3.776 123.568 119.914 -0.202 0.000 2.656 85 V HA 0.326 4.412 4.120 -0.057 0.000 0.307 85 V C -1.079 174.917 176.094 -0.164 0.000 1.051 85 V CA -1.056 61.028 62.300 -0.361 0.000 0.893 85 V CB 1.636 32.814 31.823 -1.074 0.000 0.999 85 V HN 0.512 nan 8.190 nan 0.000 0.426 86 L N 5.905 127.051 121.223 -0.128 0.000 2.313 86 L HA 0.797 5.103 4.340 -0.057 0.000 0.283 86 L C -0.686 176.129 176.870 -0.091 0.000 1.013 86 L CA 0.009 54.806 54.840 -0.073 0.000 0.816 86 L CB 1.697 43.609 42.059 -0.244 0.000 1.236 86 L HN 0.456 nan 8.230 nan 0.000 0.419 87 V N 6.431 126.320 119.914 -0.042 0.000 2.540 87 V HA 0.534 4.620 4.120 -0.057 0.000 0.302 87 V C -0.359 175.774 176.094 0.065 0.000 1.035 87 V CA -0.567 61.721 62.300 -0.021 0.000 0.873 87 V CB 1.742 33.471 31.823 -0.158 0.000 0.992 87 V HN 0.615 nan 8.190 nan 0.000 0.428 88 L N 3.398 124.681 121.223 0.101 0.000 2.376 88 L HA 0.569 4.875 4.340 -0.057 0.000 0.275 88 L C -0.116 176.833 176.870 0.133 0.000 0.987 88 L CA -0.642 54.265 54.840 0.111 0.000 0.828 88 L CB 1.668 43.782 42.059 0.091 0.000 1.249 88 L HN 0.622 nan 8.230 nan 0.000 0.409 89 D N 3.036 123.513 120.400 0.129 0.000 2.751 89 D HA -0.187 4.419 4.640 -0.057 0.000 0.233 89 D C 1.198 177.603 176.300 0.174 0.000 1.149 89 D CA 1.790 55.867 54.000 0.128 0.000 0.682 89 D CB -0.614 40.245 40.800 0.099 0.000 1.068 89 D HN 1.097 nan 8.370 nan 0.000 0.429 90 G N -2.276 106.669 108.800 0.242 0.000 2.155 90 G HA2 -0.272 3.654 3.960 -0.057 0.000 0.257 90 G HA3 -0.272 3.654 3.960 -0.057 0.000 0.257 90 G C 0.324 175.520 174.900 0.493 0.000 0.983 90 G CA 0.349 45.686 45.100 0.396 0.000 0.676 90 G HN 0.700 nan 8.290 nan 0.000 0.528 91 V N 1.576 121.712 119.914 0.370 0.000 2.495 91 V HA 0.492 4.578 4.120 -0.057 0.000 0.298 91 V C 0.960 177.237 176.094 0.305 0.000 1.031 91 V CA -1.011 61.529 62.300 0.399 0.000 0.871 91 V CB 1.798 33.830 31.823 0.348 0.000 0.988 91 V HN 0.308 nan 8.190 nan 0.000 0.432 92 I N 4.130 124.897 120.570 0.329 0.000 2.668 92 I HA 0.007 4.143 4.170 -0.057 0.000 0.285 92 I C 1.311 177.528 176.117 0.167 0.000 1.168 92 I CA 0.309 61.722 61.300 0.189 0.000 1.424 92 I CB 0.613 38.731 38.000 0.196 0.000 1.377 92 I HN 0.712 nan 8.210 nan 0.000 0.560 93 Q N 5.731 125.575 119.800 0.074 0.000 2.259 93 Q HA 0.169 4.475 4.340 -0.057 0.000 0.201 93 Q C -0.297 175.714 176.000 0.018 0.000 0.938 93 Q CA 0.854 56.696 55.803 0.065 0.000 0.872 93 Q CB 0.634 29.377 28.738 0.008 0.000 0.971 93 Q HN 0.679 nan 8.270 nan 0.000 0.494 94 L N -3.528 117.635 121.223 -0.101 0.000 2.866 94 L HA 0.583 4.889 4.340 -0.057 0.000 0.262 94 L C -0.816 175.947 176.870 -0.178 0.000 0.986 94 L CA -0.804 53.925 54.840 -0.185 0.000 0.925 94 L CB 1.548 43.511 42.059 -0.160 0.000 1.484 94 L HN -0.075 nan 8.230 nan 0.000 0.414 95 T N -3.381 111.091 114.554 -0.137 0.000 2.906 95 T HA 0.549 4.865 4.350 -0.057 0.000 0.295 95 T C 0.408 175.135 174.700 0.045 0.000 1.075 95 T CA -0.233 61.856 62.100 -0.018 0.000 1.005 95 T CB 2.003 70.909 68.868 0.063 0.000 1.136 95 T HN 0.822 nan 8.240 nan 0.000 0.498 96 E N 0.358 120.642 120.200 0.139 0.000 2.153 96 E HA -0.138 4.178 4.350 -0.057 0.000 0.194 96 E C 1.885 178.573 176.600 0.145 0.000 0.988 96 E CA 0.830 57.329 56.400 0.166 0.000 0.811 96 E CB 0.018 29.826 29.700 0.181 0.000 0.746 96 E HN 0.671 nan 8.360 nan 0.000 0.466 97 K N 0.948 121.413 120.400 0.109 0.000 2.097 97 K HA -0.172 4.114 4.320 -0.057 0.000 0.206 97 K C 1.119 177.755 176.600 0.060 0.000 1.049 97 K CA 1.819 58.146 56.287 0.066 0.000 0.933 97 K CB 0.223 32.657 32.500 -0.111 0.000 0.717 97 K HN 0.125 nan 8.250 nan 0.000 0.442 98 D N -1.147 119.190 120.400 -0.105 0.000 2.520 98 D HA -0.077 4.529 4.640 -0.057 0.000 0.223 98 D C 1.042 176.958 176.300 -0.641 0.000 1.186 98 D CA 0.102 53.815 54.000 -0.477 0.000 0.821 98 D CB -0.000 40.618 40.800 -0.303 0.000 1.072 98 D HN 0.294 nan 8.370 nan 0.000 0.518 99 E N 1.262 121.268 120.200 -0.323 0.000 2.209 99 E HA -0.228 4.087 4.350 -0.057 0.000 0.196 99 E C 1.748 178.211 176.600 -0.229 0.000 0.993 99 E CA 1.394 57.625 56.400 -0.282 0.000 0.819 99 E CB -1.366 28.308 29.700 -0.043 0.000 0.745 99 E HN 0.456 nan 8.360 nan 0.000 0.477 100 F N 0.831 120.786 119.950 0.009 0.000 2.161 100 F HA 0.082 4.576 4.527 -0.055 0.000 0.300 100 F C 2.324 178.110 175.800 -0.024 0.000 1.089 100 F CA 0.715 58.753 58.000 0.063 0.000 1.282 100 F CB -1.042 38.024 39.000 0.110 0.000 1.010 100 F HN 0.123 nan 8.300 nan 0.000 0.485 101 A N 0.453 122.928 122.820 -0.576 0.000 1.865 101 A HA -0.240 4.046 4.320 -0.057 0.000 0.217 101 A C 2.245 179.526 177.584 -0.505 0.000 1.191 101 A CA 1.918 53.518 52.037 -0.728 0.000 0.623 101 A CB -1.700 16.753 19.000 -0.912 0.000 0.826 101 A HN 0.617 nan 8.150 nan 0.000 0.444 102 Y N 0.064 120.059 120.300 -0.507 0.000 2.220 102 Y HA -0.167 4.350 4.550 -0.054 0.000 0.291 102 Y C 2.344 178.101 175.900 -0.238 0.000 1.129 102 Y CA 2.141 60.018 58.100 -0.371 0.000 1.161 102 Y CB -0.591 37.642 38.460 -0.379 0.000 0.997 102 Y HN 0.571 nan 8.280 nan 0.000 0.522 103 H N -0.641 118.352 119.070 -0.129 0.000 2.363 103 H HA -0.081 4.441 4.556 -0.057 0.000 0.301 103 H C 2.046 177.251 175.328 -0.205 0.000 1.074 103 H CA 1.298 57.231 56.048 -0.191 0.000 1.354 103 H CB 0.094 29.832 29.762 -0.039 0.000 1.397 103 H HN 0.419 nan 8.280 nan 0.000 0.516 104 E N 0.377 120.616 120.200 0.064 0.000 2.051 104 E HA -0.176 4.140 4.350 -0.057 0.000 0.192 104 E C 2.021 178.645 176.600 0.039 0.000 0.991 104 E CA 1.008 57.485 56.400 0.129 0.000 0.799 104 E CB 0.061 30.035 29.700 0.457 0.000 0.748 104 E HN 0.367 nan 8.360 nan 0.000 0.449 105 M N 0.064 119.671 119.600 0.011 0.000 2.099 105 M HA -0.102 4.344 4.480 -0.057 0.000 0.262 105 M C 2.301 178.508 176.300 -0.155 0.000 1.067 105 M CA 1.320 56.625 55.300 0.008 0.000 1.124 105 M CB -0.717 31.838 32.600 -0.075 0.000 1.353 105 M HN 0.188 nan 8.290 nan 0.000 0.410 106 M N -0.532 118.887 119.600 -0.302 0.000 2.149 106 M HA -0.162 4.283 4.480 -0.057 0.000 0.261 106 M C 1.939 178.081 176.300 -0.265 0.000 1.064 106 M CA 1.599 56.696 55.300 -0.338 0.000 1.102 106 M CB -1.403 30.871 32.600 -0.543 0.000 1.369 106 M HN 0.300 nan 8.290 nan 0.000 0.408 107 T N -1.256 113.113 114.554 -0.309 0.000 2.818 107 T HA -0.032 4.284 4.350 -0.057 0.000 0.246 107 T C 1.660 176.179 174.700 -0.301 0.000 1.036 107 T CA 0.822 62.717 62.100 -0.341 0.000 1.160 107 T CB -0.353 68.215 68.868 -0.501 0.000 0.869 107 T HN 0.342 nan 8.240 nan 0.000 0.419 108 H N 0.721 119.688 119.070 -0.172 0.000 2.524 108 H HA 0.188 4.709 4.556 -0.057 0.000 0.282 108 H C 2.344 177.470 175.328 -0.336 0.000 1.016 108 H CA 0.172 56.010 56.048 -0.349 0.000 1.270 108 H CB -0.661 28.568 29.762 -0.889 0.000 1.394 108 H HN 0.119 nan 8.280 nan 0.000 0.568 109 V N 2.439 122.280 119.914 -0.122 0.000 2.214 109 V HA -0.189 3.897 4.120 -0.057 0.000 0.245 109 V C -0.195 175.898 176.094 -0.001 0.000 1.047 109 V CA 2.450 64.671 62.300 -0.132 0.000 0.998 109 V CB -1.213 30.488 31.823 -0.203 0.000 0.633 109 V HN 0.404 nan 8.190 nan 0.000 0.446 110 P HA -0.112 nan 4.420 nan 0.000 0.221 110 P C 1.715 178.926 177.300 -0.148 0.000 1.150 110 P CA 1.413 64.431 63.100 -0.137 0.000 0.800 110 P CB -0.112 31.533 31.700 -0.092 0.000 0.787 111 M N -0.185 119.332 119.600 -0.138 0.000 2.492 111 M HA -0.010 4.436 4.480 -0.057 0.000 0.262 111 M C 1.678 177.932 176.300 -0.077 0.000 1.090 111 M CA 1.603 56.763 55.300 -0.234 0.000 1.110 111 M CB -1.614 30.659 32.600 -0.546 0.000 1.407 111 M HN 0.082 nan 8.290 nan 0.000 0.470 112 T N -3.542 111.043 114.554 0.051 0.000 3.065 112 T HA 0.126 4.442 4.350 -0.057 0.000 0.252 112 T C 1.739 176.467 174.700 0.047 0.000 1.099 112 T CA 0.196 62.364 62.100 0.114 0.000 1.063 112 T CB -0.209 68.797 68.868 0.231 0.000 0.948 112 T HN 0.093 nan 8.240 nan 0.000 0.506 113 V N 1.025 120.917 119.914 -0.038 0.000 2.426 113 V HA 0.136 4.222 4.120 -0.057 0.000 0.242 113 V C 1.630 177.637 176.094 -0.145 0.000 1.036 113 V CA 0.573 62.775 62.300 -0.164 0.000 1.044 113 V CB -0.218 31.378 31.823 -0.379 0.000 0.688 113 V HN 0.516 nan 8.190 nan 0.000 0.462 114 S N 0.611 116.223 115.700 -0.147 0.000 2.575 114 S HA -0.025 4.410 4.470 -0.057 0.000 0.295 114 S C 1.380 176.023 174.600 0.071 0.000 1.267 114 S CA -0.161 58.095 58.200 0.093 0.000 1.074 114 S CB 0.330 63.591 63.200 0.102 0.000 0.829 114 S HN 0.344 nan 8.310 nan 0.000 0.497 115 K N 3.854 124.316 120.400 0.104 0.000 1.991 115 K HA 0.050 4.335 4.320 -0.057 0.000 0.207 115 K C 0.415 177.054 176.600 0.065 0.000 1.045 115 K CA 0.974 57.305 56.287 0.073 0.000 0.937 115 K CB -0.042 32.500 32.500 0.070 0.000 0.720 115 K HN 0.617 nan 8.250 nan 0.000 0.438 116 E N 1.404 121.641 120.200 0.063 0.000 3.651 116 E HA 0.201 4.517 4.350 -0.057 0.000 0.220 116 E C -2.562 174.069 176.600 0.051 0.000 1.222 116 E CA -1.581 54.853 56.400 0.057 0.000 1.114 116 E CB 1.538 31.267 29.700 0.049 0.000 1.278 116 E HN 0.136 nan 8.360 nan 0.000 0.412 117 P HA 0.140 nan 4.420 nan 0.000 0.276 117 P C 0.325 177.645 177.300 0.034 0.000 1.243 117 P CA -0.274 62.844 63.100 0.030 0.000 0.768 117 P CB 1.530 33.220 31.700 -0.017 0.000 0.856 118 K N 1.584 122.009 120.400 0.041 0.000 2.329 118 K HA 0.130 4.416 4.320 -0.057 0.000 0.198 118 K C 0.377 177.011 176.600 0.057 0.000 1.085 118 K CA 0.611 56.924 56.287 0.044 0.000 0.961 118 K CB 0.061 32.579 32.500 0.030 0.000 0.971 118 K HN 0.359 nan 8.250 nan 0.000 0.502 119 N N 0.759 119.501 118.700 0.070 0.000 2.442 119 N HA 0.254 4.960 4.740 -0.057 0.000 0.274 119 N C -1.648 174.014 175.510 0.254 0.000 1.002 119 N CA -0.313 52.816 53.050 0.131 0.000 0.910 119 N CB 1.360 39.863 38.487 0.027 0.000 1.244 119 N HN -0.313 nan 8.380 nan 0.000 0.492 120 V N 3.088 123.148 119.914 0.244 0.000 2.680 120 V HA 0.552 4.638 4.120 -0.057 0.000 0.309 120 V C -0.752 175.350 176.094 0.013 0.000 1.052 120 V CA -0.909 61.471 62.300 0.133 0.000 0.908 120 V CB 1.751 33.582 31.823 0.013 0.000 1.001 120 V HN 0.535 nan 8.190 nan 0.000 0.431 121 L N 5.441 126.499 121.223 -0.275 0.000 2.356 121 L HA 0.743 5.049 4.340 -0.057 0.000 0.277 121 L C -0.674 176.009 176.870 -0.312 0.000 0.996 121 L CA -0.107 54.424 54.840 -0.515 0.000 0.822 121 L CB 1.900 43.251 42.059 -1.180 0.000 1.256 121 L HN 0.442 nan 8.230 nan 0.000 0.413 122 V N 5.821 125.589 119.914 -0.242 0.000 2.394 122 V HA 0.473 4.559 4.120 -0.057 0.000 0.282 122 V C -0.178 175.798 176.094 -0.196 0.000 1.031 122 V CA -0.706 61.486 62.300 -0.180 0.000 0.881 122 V CB 1.572 33.315 31.823 -0.134 0.000 0.982 122 V HN 0.535 nan 8.190 nan 0.000 0.451 123 V N 5.220 125.047 119.914 -0.144 0.000 2.394 123 V HA 0.845 4.931 4.120 -0.057 0.000 0.282 123 V C 0.886 176.951 176.094 -0.049 0.000 1.031 123 V CA 0.827 63.062 62.300 -0.108 0.000 0.881 123 V CB 0.496 32.306 31.823 -0.022 0.000 0.982 123 V HN 1.323 nan 8.190 nan 0.000 0.451 124 G N 3.966 112.735 108.800 -0.051 0.000 2.584 124 G HA2 0.307 4.233 3.960 -0.057 0.000 0.229 124 G HA3 0.307 4.233 3.960 -0.057 0.000 0.229 124 G C 0.693 175.593 174.900 0.000 0.000 1.320 124 G CA -0.254 44.835 45.100 -0.018 0.000 0.891 124 G HN 2.284 nan 8.290 nan 0.000 0.573 125 G N -1.526 107.296 108.800 0.036 0.000 2.225 125 G HA2 0.182 4.108 3.960 -0.057 0.000 0.264 125 G HA3 0.182 4.108 3.960 -0.057 0.000 0.264 125 G C 1.948 176.877 174.900 0.048 0.000 1.060 125 G CA 1.124 46.251 45.100 0.044 0.000 0.833 125 G HN 2.418 nan 8.290 nan 0.000 0.498 126 G N 0.727 109.568 108.800 0.069 0.000 2.462 126 G HA2 -0.098 3.828 3.960 -0.057 0.000 0.220 126 G HA3 -0.098 3.828 3.960 -0.057 0.000 0.220 126 G C 1.306 176.308 174.900 0.170 0.000 1.121 126 G CA 1.618 46.788 45.100 0.117 0.000 0.758 126 G HN 0.904 nan 8.290 nan 0.000 0.559 127 D N -1.048 119.406 120.400 0.090 0.000 2.263 127 D HA 0.187 4.793 4.640 -0.057 0.000 0.208 127 D C 1.898 178.249 176.300 0.085 0.000 0.971 127 D CA 1.287 55.323 54.000 0.060 0.000 0.867 127 D CB -0.399 40.383 40.800 -0.029 0.000 0.929 127 D HN 0.537 nan 8.370 nan 0.000 0.492 128 G N -0.994 107.801 108.800 -0.008 0.000 2.175 128 G HA2 -0.243 3.683 3.960 -0.057 0.000 0.244 128 G HA3 -0.243 3.683 3.960 -0.057 0.000 0.244 128 G C 1.171 175.872 174.900 -0.332 0.000 0.982 128 G CA 0.334 45.298 45.100 -0.227 0.000 0.641 128 G HN 0.669 nan 8.290 nan 0.000 0.527 129 G N 0.785 109.290 108.800 -0.492 0.000 2.421 129 G HA2 0.004 3.929 3.960 -0.057 0.000 0.216 129 G HA3 0.004 3.929 3.960 -0.057 0.000 0.216 129 G C 1.737 176.268 174.900 -0.615 0.000 1.171 129 G CA 1.431 46.031 45.100 -0.833 0.000 0.775 129 G HN 0.460 nan 8.290 nan 0.000 0.543 130 I N 1.075 121.326 120.570 -0.532 0.000 2.163 130 I HA -0.123 4.013 4.170 -0.057 0.000 0.243 130 I C 2.815 178.801 176.117 -0.219 0.000 1.085 130 I CA 0.934 62.072 61.300 -0.270 0.000 1.347 130 I CB -1.043 36.845 38.000 -0.186 0.000 1.044 130 I HN 0.174 nan 8.210 nan 0.000 0.408 131 I N 0.473 120.889 120.570 -0.256 0.000 2.208 131 I HA -0.331 3.805 4.170 -0.057 0.000 0.245 131 I C 2.865 178.869 176.117 -0.188 0.000 1.097 131 I CA 1.319 62.472 61.300 -0.245 0.000 1.363 131 I CB -0.433 37.322 38.000 -0.407 0.000 1.051 131 I HN 0.227 nan 8.210 nan 0.000 0.413 132 R N 0.755 121.137 120.500 -0.195 0.000 2.117 132 R HA -0.211 4.094 4.340 -0.057 0.000 0.243 132 R C 2.042 178.309 176.300 -0.055 0.000 1.143 132 R CA 1.562 57.594 56.100 -0.114 0.000 0.968 132 R CB -0.032 30.217 30.300 -0.086 0.000 0.863 132 R HN 0.345 nan 8.270 nan 0.000 0.444 133 E N 0.561 120.732 120.200 -0.047 0.000 2.076 133 E HA -0.111 4.205 4.350 -0.057 0.000 0.190 133 E C 2.164 178.864 176.600 0.167 0.000 0.979 133 E CA 0.705 57.129 56.400 0.040 0.000 0.807 133 E CB -0.198 29.432 29.700 -0.117 0.000 0.761 133 E HN 0.388 nan 8.360 nan 0.000 0.454 134 L N 0.407 121.681 121.223 0.084 0.000 2.012 134 L HA -0.213 4.093 4.340 -0.057 0.000 0.210 134 L C 2.603 179.602 176.870 0.215 0.000 1.073 134 L CA 1.063 56.001 54.840 0.163 0.000 0.748 134 L CB -0.594 41.466 42.059 0.002 0.000 0.891 134 L HN 0.158 nan 8.230 nan 0.000 0.431 135 C N 0.046 119.387 119.300 0.068 0.000 2.400 135 C HA -0.162 4.263 4.460 -0.057 0.000 0.291 135 C C 2.598 177.586 174.990 -0.002 0.000 1.372 135 C CA 0.698 59.733 59.018 0.029 0.000 1.800 135 C CB -1.125 26.597 27.740 -0.031 0.000 1.869 135 C HN 0.432 nan 8.230 nan 0.000 0.533 136 K N -0.738 119.628 120.400 -0.056 0.000 2.283 136 K HA -0.055 4.231 4.320 -0.057 0.000 0.202 136 K C -0.112 176.276 176.600 -0.354 0.000 1.048 136 K CA 0.737 56.782 56.287 -0.404 0.000 0.948 136 K CB -0.128 31.851 32.500 -0.869 0.000 0.742 136 K HN 0.552 nan 8.250 nan 0.000 0.458 137 Y N 1.398 121.734 120.300 0.060 0.000 2.393 137 Y HA 0.053 4.569 4.550 -0.057 0.000 0.338 137 Y C 1.135 177.088 175.900 0.089 0.000 1.029 137 Y CA -0.195 58.017 58.100 0.187 0.000 1.239 137 Y CB 0.981 39.567 38.460 0.209 0.000 1.170 137 Y HN -0.178 nan 8.280 nan 0.000 0.515 138 K N 0.758 121.276 120.400 0.196 0.000 2.228 138 K HA -0.109 4.177 4.320 -0.057 0.000 0.202 138 K C 2.057 178.730 176.600 0.122 0.000 1.051 138 K CA 1.136 57.493 56.287 0.117 0.000 0.960 138 K CB 0.133 32.680 32.500 0.078 0.000 0.743 138 K HN 0.676 nan 8.250 nan 0.000 0.458 139 S N 0.194 115.988 115.700 0.158 0.000 2.453 139 S HA -0.013 4.423 4.470 -0.057 0.000 0.231 139 S C 0.870 175.532 174.600 0.103 0.000 1.005 139 S CA -0.090 58.181 58.200 0.120 0.000 0.949 139 S CB -0.169 63.107 63.200 0.125 0.000 0.774 139 S HN -0.085 nan 8.310 nan 0.000 0.510 140 V N 2.652 122.641 119.914 0.125 0.000 2.585 140 V HA 0.112 4.198 4.120 -0.057 0.000 0.296 140 V C 1.092 177.231 176.094 0.076 0.000 1.035 140 V CA 0.428 62.783 62.300 0.091 0.000 1.084 140 V CB 0.798 32.678 31.823 0.094 0.000 0.953 140 V HN 0.523 nan 8.190 nan 0.000 0.483 141 E N 3.111 123.350 120.200 0.065 0.000 2.290 141 E HA 0.147 4.463 4.350 -0.057 0.000 0.197 141 E C 0.655 177.293 176.600 0.064 0.000 0.948 141 E CA 0.096 56.531 56.400 0.057 0.000 0.895 141 E CB 0.492 30.220 29.700 0.046 0.000 0.865 141 E HN 0.727 nan 8.360 nan 0.000 0.486 142 N N 0.422 119.169 118.700 0.078 0.000 2.277 142 N HA 0.344 5.050 4.740 -0.057 0.000 0.286 142 N C -1.679 173.901 175.510 0.116 0.000 1.140 142 N CA -0.380 52.730 53.050 0.101 0.000 0.799 142 N CB 1.811 40.370 38.487 0.119 0.000 1.596 142 N HN -0.132 nan 8.380 nan 0.000 0.473 143 I N 1.985 122.624 120.570 0.115 0.000 2.468 143 I HA 0.253 4.388 4.170 -0.057 0.000 0.284 143 I C -1.127 175.074 176.117 0.139 0.000 1.038 143 I CA -0.728 60.628 61.300 0.094 0.000 1.083 143 I CB 1.750 39.764 38.000 0.024 0.000 1.223 143 I HN 0.290 nan 8.210 nan 0.000 0.443 144 D N 6.662 127.165 120.400 0.171 0.000 2.175 144 D HA 0.550 5.156 4.640 -0.057 0.000 0.248 144 D C -0.596 175.723 176.300 0.031 0.000 1.047 144 D CA -0.099 54.039 54.000 0.230 0.000 0.883 144 D CB 2.890 43.875 40.800 0.308 0.000 1.180 144 D HN 0.378 nan 8.370 nan 0.000 0.438 145 I N 1.613 122.238 120.570 0.093 0.000 2.499 145 I HA 0.300 4.436 4.170 -0.057 0.000 0.288 145 I C -1.051 175.030 176.117 -0.060 0.000 1.048 145 I CA -0.817 60.457 61.300 -0.042 0.000 1.062 145 I CB 0.955 38.960 38.000 0.008 0.000 1.238 145 I HN 0.507 nan 8.210 nan 0.000 0.426 146 C N 4.356 123.488 119.300 -0.280 0.000 2.271 146 C HA 0.809 5.235 4.460 -0.057 0.000 0.323 146 C C -0.367 174.548 174.990 -0.125 0.000 1.245 146 C CA -0.444 58.410 59.018 -0.273 0.000 1.548 146 C CB 0.164 27.474 27.740 -0.716 0.000 2.214 146 C HN 0.814 nan 8.230 nan 0.000 0.477 147 E N 2.961 123.138 120.200 -0.039 0.000 2.218 147 E HA 0.408 4.724 4.350 -0.057 0.000 0.263 147 E C 0.070 176.638 176.600 -0.053 0.000 0.879 147 E CA -0.771 55.608 56.400 -0.036 0.000 0.762 147 E CB 1.299 31.003 29.700 0.005 0.000 1.166 147 E HN 0.734 nan 8.360 nan 0.000 0.415 148 I N 2.445 122.936 120.570 -0.131 0.000 2.493 148 I HA -0.042 4.094 4.170 -0.057 0.000 0.254 148 I C 0.020 175.989 176.117 -0.245 0.000 1.160 148 I CA 1.015 62.166 61.300 -0.249 0.000 1.445 148 I CB 0.483 38.190 38.000 -0.488 0.000 1.086 148 I HN 0.433 nan 8.210 nan 0.000 0.433 149 D N 0.600 120.920 120.400 -0.133 0.000 2.454 149 D HA 0.025 4.631 4.640 -0.057 0.000 0.247 149 D C 0.871 177.205 176.300 0.057 0.000 1.129 149 D CA -0.305 53.711 54.000 0.027 0.000 0.877 149 D CB 1.018 41.856 40.800 0.062 0.000 1.082 149 D HN 0.438 nan 8.370 nan 0.000 0.537 150 E N 1.430 121.674 120.200 0.072 0.000 2.338 150 E HA -0.142 4.174 4.350 -0.057 0.000 0.197 150 E C 0.648 177.266 176.600 0.030 0.000 1.007 150 E CA 0.827 57.246 56.400 0.031 0.000 0.849 150 E CB -0.002 29.712 29.700 0.024 0.000 0.774 150 E HN 0.281 nan 8.360 nan 0.000 0.506 151 T N 1.196 115.796 114.554 0.076 0.000 2.684 151 T HA -0.152 4.164 4.350 -0.057 0.000 0.267 151 T C 2.044 176.793 174.700 0.081 0.000 1.036 151 T CA 1.532 63.686 62.100 0.089 0.000 1.148 151 T CB -0.402 68.553 68.868 0.146 0.000 0.863 151 T HN 0.061 nan 8.240 nan 0.000 0.436 152 V N 1.674 121.639 119.914 0.085 0.000 2.252 152 V HA -0.216 3.870 4.120 -0.057 0.000 0.249 152 V C 2.452 178.577 176.094 0.051 0.000 1.056 152 V CA 1.727 64.074 62.300 0.078 0.000 1.022 152 V CB -0.735 31.127 31.823 0.065 0.000 0.641 152 V HN 0.494 nan 8.190 nan 0.000 0.445 153 I N -0.318 120.254 120.570 0.003 0.000 2.163 153 I HA -0.279 3.857 4.170 -0.057 0.000 0.243 153 I C 2.570 178.612 176.117 -0.124 0.000 1.085 153 I CA 1.902 63.146 61.300 -0.093 0.000 1.347 153 I CB -0.486 37.398 38.000 -0.194 0.000 1.044 153 I HN 0.375 nan 8.210 nan 0.000 0.408 154 E N 0.322 120.469 120.200 -0.090 0.000 2.077 154 E HA -0.172 4.144 4.350 -0.057 0.000 0.193 154 E C 2.315 178.876 176.600 -0.064 0.000 0.989 154 E CA 1.230 57.573 56.400 -0.096 0.000 0.800 154 E CB -0.063 29.593 29.700 -0.073 0.000 0.746 154 E HN 0.237 nan 8.360 nan 0.000 0.452 155 V N 0.589 120.507 119.914 0.006 0.000 2.407 155 V HA -0.255 3.831 4.120 -0.057 0.000 0.248 155 V C 2.350 178.596 176.094 0.253 0.000 1.055 155 V CA 1.945 64.306 62.300 0.103 0.000 1.049 155 V CB -0.311 31.617 31.823 0.174 0.000 0.662 155 V HN 0.276 nan 8.190 nan 0.000 0.455 156 S N -0.842 114.995 115.700 0.227 0.000 2.406 156 S HA -0.179 4.257 4.470 -0.057 0.000 0.228 156 S C 2.030 176.766 174.600 0.227 0.000 1.020 156 S CA 1.383 59.784 58.200 0.335 0.000 0.965 156 S CB -0.177 63.138 63.200 0.191 0.000 0.798 156 S HN 0.593 nan 8.310 nan 0.000 0.488 157 K N 0.225 120.664 120.400 0.065 0.000 2.147 157 K HA 0.045 4.331 4.320 -0.057 0.000 0.205 157 K C 1.776 178.343 176.600 -0.056 0.000 1.049 157 K CA 1.469 57.755 56.287 -0.001 0.000 0.936 157 K CB -0.153 32.283 32.500 -0.106 0.000 0.722 157 K HN 0.448 nan 8.250 nan 0.000 0.446 158 I N -1.210 119.279 120.570 -0.136 0.000 2.385 158 I HA -0.182 3.954 4.170 -0.057 0.000 0.244 158 I C 1.384 177.243 176.117 -0.431 0.000 1.089 158 I CA 1.007 62.084 61.300 -0.371 0.000 1.410 158 I CB 0.061 37.677 38.000 -0.640 0.000 1.117 158 I HN 0.063 nan 8.210 nan 0.000 0.429 159 Y N -0.986 119.243 120.300 -0.117 0.000 2.497 159 Y HA 0.186 4.704 4.550 -0.053 0.000 0.265 159 Y C 0.330 175.882 175.900 -0.580 0.000 1.111 159 Y CA 0.051 57.930 58.100 -0.368 0.000 1.288 159 Y CB 0.258 38.413 38.460 -0.508 0.000 1.082 159 Y HN -0.036 nan 8.280 nan 0.000 0.536 160 F N -0.334 119.682 119.950 0.109 0.000 2.564 160 F HA 0.350 4.841 4.527 -0.060 0.000 0.329 160 F C 0.966 176.800 175.800 0.057 0.000 1.458 160 F CA -1.031 57.020 58.000 0.085 0.000 1.117 160 F CB 0.448 39.503 39.000 0.092 0.000 1.383 160 F HN -0.219 nan 8.300 nan 0.000 0.571 161 K N -0.115 120.361 120.400 0.127 0.000 2.211 161 K HA -0.043 4.243 4.320 -0.057 0.000 0.203 161 K C 1.155 177.811 176.600 0.092 0.000 1.050 161 K CA 0.757 57.095 56.287 0.085 0.000 0.945 161 K CB 0.078 32.592 32.500 0.023 0.000 0.732 161 K HN 0.351 nan 8.250 nan 0.000 0.451 162 N N 0.674 119.438 118.700 0.107 0.000 2.461 162 N HA 0.036 4.742 4.740 -0.057 0.000 0.188 162 N C 1.290 176.865 175.510 0.108 0.000 1.134 162 N CA 0.702 53.808 53.050 0.093 0.000 0.878 162 N CB 0.357 38.898 38.487 0.089 0.000 0.972 162 N HN 0.264 nan 8.380 nan 0.000 0.456 163 I N -0.670 119.984 120.570 0.140 0.000 3.718 163 I HA -0.043 4.092 4.170 -0.057 0.000 0.297 163 I C 1.328 177.479 176.117 0.056 0.000 1.220 163 I CA 0.383 61.744 61.300 0.102 0.000 1.381 163 I CB 0.240 38.319 38.000 0.132 0.000 1.238 163 I HN -0.039 nan 8.210 nan 0.000 0.448 164 S N 0.251 116.030 115.700 0.131 0.000 2.582 164 S HA 0.005 4.441 4.470 -0.057 0.000 0.234 164 S C 1.685 176.396 174.600 0.185 0.000 0.961 164 S CA -0.115 58.208 58.200 0.206 0.000 0.953 164 S CB -0.974 62.407 63.200 0.302 0.000 0.800 164 S HN 0.580 nan 8.310 nan 0.000 0.471 165 C N -0.169 119.174 119.300 0.072 0.000 2.464 165 C HA 0.365 4.790 4.460 -0.057 0.000 0.278 165 C C 2.633 177.630 174.990 0.011 0.000 1.375 165 C CA 0.201 59.249 59.018 0.050 0.000 1.761 165 C CB -1.701 26.054 27.740 0.025 0.000 1.944 165 C HN 0.541 nan 8.230 nan 0.000 0.509 166 G N -0.725 108.034 108.800 -0.069 0.000 2.535 166 G HA2 -0.145 3.781 3.960 -0.057 0.000 0.218 166 G HA3 -0.145 3.781 3.960 -0.057 0.000 0.218 166 G C 1.158 175.980 174.900 -0.130 0.000 1.122 166 G CA 0.671 45.694 45.100 -0.128 0.000 0.769 166 G HN 0.627 nan 8.290 nan 0.000 0.549 167 Y N 0.575 120.864 120.300 -0.019 0.000 2.352 167 Y HA 0.037 4.553 4.550 -0.058 0.000 0.292 167 Y C 2.572 178.461 175.900 -0.019 0.000 1.136 167 Y CA 0.992 59.080 58.100 -0.020 0.000 1.227 167 Y CB 0.138 38.584 38.460 -0.022 0.000 0.991 167 Y HN 0.325 nan 8.280 nan 0.000 0.545 168 E N -0.178 120.095 120.200 0.121 0.000 2.511 168 E HA -0.095 4.221 4.350 -0.057 0.000 0.196 168 E C 0.211 176.833 176.600 0.036 0.000 1.066 168 E CA 0.045 56.483 56.400 0.064 0.000 0.871 168 E CB 0.031 29.756 29.700 0.042 0.000 0.863 168 E HN 0.316 nan 8.360 nan 0.000 0.520 169 D N 0.662 121.078 120.400 0.027 0.000 2.308 169 D HA 0.022 4.628 4.640 -0.057 0.000 0.251 169 D C 0.535 176.849 176.300 0.023 0.000 1.127 169 D CA -0.056 53.951 54.000 0.012 0.000 0.876 169 D CB 1.217 42.012 40.800 -0.008 0.000 1.176 169 D HN -0.197 nan 8.370 nan 0.000 0.446 170 K N 2.151 122.564 120.400 0.021 0.000 2.283 170 K HA -0.054 4.232 4.320 -0.057 0.000 0.202 170 K C 1.866 178.486 176.600 0.033 0.000 1.048 170 K CA 0.880 57.182 56.287 0.025 0.000 0.948 170 K CB 0.197 32.709 32.500 0.020 0.000 0.742 170 K HN 0.343 nan 8.250 nan 0.000 0.458 171 R N -0.183 120.338 120.500 0.034 0.000 2.280 171 R HA 0.042 4.348 4.340 -0.057 0.000 0.207 171 R C -0.110 176.225 176.300 0.059 0.000 1.043 171 R CA 0.199 56.327 56.100 0.047 0.000 1.006 171 R CB 0.163 30.491 30.300 0.046 0.000 0.885 171 R HN -0.074 nan 8.270 nan 0.000 0.467 172 V N 2.060 122.002 119.914 0.047 0.000 2.498 172 V HA 0.094 4.180 4.120 -0.057 0.000 0.279 172 V C -0.394 175.742 176.094 0.071 0.000 1.048 172 V CA -0.327 62.004 62.300 0.052 0.000 0.967 172 V CB 1.289 33.123 31.823 0.018 0.000 0.988 172 V HN 0.261 nan 8.190 nan 0.000 0.473 173 N N 2.963 121.725 118.700 0.103 0.000 2.399 173 N HA 0.553 5.259 4.740 -0.057 0.000 0.284 173 N C -1.075 174.416 175.510 -0.032 0.000 1.025 173 N CA -0.494 52.576 53.050 0.032 0.000 0.885 173 N CB 2.280 40.837 38.487 0.117 0.000 1.339 173 N HN 0.414 nan 8.380 nan 0.000 0.487 174 V N 2.525 122.311 119.914 -0.213 0.000 2.481 174 V HA 0.475 4.560 4.120 -0.057 0.000 0.286 174 V C -0.779 175.078 176.094 -0.395 0.000 1.042 174 V CA -0.317 61.905 62.300 -0.130 0.000 0.928 174 V CB 0.354 32.155 31.823 -0.036 0.000 0.986 174 V HN 0.551 nan 8.190 nan 0.000 0.462 175 F N 4.532 124.505 119.950 0.039 0.000 2.610 175 F HA 0.491 4.984 4.527 -0.057 0.000 0.355 175 F C -0.034 175.788 175.800 0.037 0.000 1.140 175 F CA -0.731 57.316 58.000 0.079 0.000 1.037 175 F CB 1.378 40.479 39.000 0.168 0.000 1.287 175 F HN 0.207 nan 8.300 nan 0.000 0.457 176 I N 3.471 124.138 120.570 0.160 0.000 2.357 176 I HA 0.221 4.357 4.170 -0.057 0.000 0.300 176 I C 0.034 176.233 176.117 0.137 0.000 1.159 176 I CA 0.309 61.672 61.300 0.105 0.000 1.339 176 I CB -0.608 37.434 38.000 0.070 0.000 1.458 176 I HN 0.715 nan 8.210 nan 0.000 0.577 177 E N 2.910 123.178 120.200 0.112 0.000 2.401 177 E HA 0.128 4.444 4.350 -0.057 0.000 0.280 177 E C -1.472 175.165 176.600 0.063 0.000 1.039 177 E CA -0.787 55.693 56.400 0.134 0.000 0.814 177 E CB 2.207 32.065 29.700 0.264 0.000 1.275 177 E HN 0.444 nan 8.360 nan 0.000 0.448 178 D N 1.359 121.800 120.400 0.068 0.000 2.401 178 D HA 0.194 4.800 4.640 -0.057 0.000 0.254 178 D C 0.780 177.144 176.300 0.107 0.000 1.192 178 D CA 0.806 54.833 54.000 0.044 0.000 0.885 178 D CB 1.368 42.202 40.800 0.057 0.000 1.147 178 D HN 0.542 nan 8.370 nan 0.000 0.478 179 A N 3.460 126.330 122.820 0.083 0.000 1.917 179 A HA -0.222 4.063 4.320 -0.057 0.000 0.219 179 A C 2.220 179.948 177.584 0.239 0.000 1.182 179 A CA 2.045 54.172 52.037 0.150 0.000 0.633 179 A CB -0.911 18.183 19.000 0.158 0.000 0.819 179 A HN 0.607 nan 8.150 nan 0.000 0.448 180 S N -0.549 115.286 115.700 0.225 0.000 2.368 180 S HA -0.228 4.208 4.470 -0.057 0.000 0.225 180 S C 2.107 176.792 174.600 0.142 0.000 1.030 180 S CA 2.024 60.354 58.200 0.217 0.000 0.999 180 S CB -0.314 62.994 63.200 0.181 0.000 0.844 180 S HN 0.637 nan 8.310 nan 0.000 0.459 181 K N -0.533 119.943 120.400 0.127 0.000 2.057 181 K HA -0.085 4.201 4.320 -0.057 0.000 0.206 181 K C 1.936 178.592 176.600 0.094 0.000 1.050 181 K CA 1.528 57.872 56.287 0.096 0.000 0.935 181 K CB -0.476 32.080 32.500 0.093 0.000 0.715 181 K HN 0.458 nan 8.250 nan 0.000 0.439 182 F N 1.448 121.397 119.950 -0.001 0.000 2.095 182 F HA -0.174 4.320 4.527 -0.056 0.000 0.298 182 F C 1.610 177.377 175.800 -0.055 0.000 1.104 182 F CA 1.457 59.429 58.000 -0.048 0.000 1.232 182 F CB -0.036 38.921 39.000 -0.071 0.000 0.987 182 F HN -0.026 nan 8.300 nan 0.000 0.475 183 L N -0.006 121.342 121.223 0.209 0.000 2.141 183 L HA -0.175 4.131 4.340 -0.057 0.000 0.209 183 L C 2.341 179.198 176.870 -0.022 0.000 1.094 183 L CA 1.674 56.566 54.840 0.086 0.000 0.763 183 L CB -0.741 41.337 42.059 0.031 0.000 0.908 183 L HN 0.208 nan 8.230 nan 0.000 0.437 184 E N 0.436 120.626 120.200 -0.016 0.000 2.152 184 E HA -0.186 4.130 4.350 -0.057 0.000 0.192 184 E C 1.724 178.278 176.600 -0.077 0.000 0.983 184 E CA 1.208 57.589 56.400 -0.031 0.000 0.818 184 E CB 0.119 29.818 29.700 -0.003 0.000 0.758 184 E HN 0.312 nan 8.360 nan 0.000 0.467 185 N N -0.294 118.324 118.700 -0.137 0.000 2.392 185 N HA 0.029 4.735 4.740 -0.057 0.000 0.177 185 N C -0.420 174.929 175.510 -0.268 0.000 1.066 185 N CA 0.170 53.111 53.050 -0.183 0.000 0.895 185 N CB 0.553 38.928 38.487 -0.187 0.000 0.988 185 N HN 0.064 nan 8.380 nan 0.000 0.457 186 V N 1.369 121.068 119.914 -0.359 0.000 2.715 186 V HA 0.061 4.147 4.120 -0.057 0.000 0.299 186 V C 1.554 177.519 176.094 -0.216 0.000 1.054 186 V CA 0.705 62.764 62.300 -0.402 0.000 1.077 186 V CB 1.291 32.856 31.823 -0.430 0.000 0.972 186 V HN 0.453 nan 8.190 nan 0.000 0.484 187 T N 2.548 116.982 114.554 -0.200 0.000 3.042 187 T HA 0.159 4.475 4.350 -0.057 0.000 0.245 187 T C 0.735 175.338 174.700 -0.162 0.000 1.029 187 T CA 0.051 62.064 62.100 -0.146 0.000 1.120 187 T CB -0.329 68.471 68.868 -0.113 0.000 0.917 187 T HN 0.624 nan 8.240 nan 0.000 0.467 188 N N 2.838 121.408 118.700 -0.217 0.000 2.416 188 N HA 0.348 5.054 4.740 -0.057 0.000 0.246 188 N C 0.099 175.375 175.510 -0.389 0.000 1.260 188 N CA 0.408 53.268 53.050 -0.316 0.000 0.897 188 N CB 0.703 38.931 38.487 -0.431 0.000 1.110 188 N HN 0.614 nan 8.380 nan 0.000 0.439 189 T N -1.772 112.567 114.554 -0.358 0.000 2.952 189 T HA 0.545 4.861 4.350 -0.057 0.000 0.286 189 T C -0.849 173.591 174.700 -0.432 0.000 1.024 189 T CA -0.618 61.309 62.100 -0.289 0.000 1.029 189 T CB 0.564 69.345 68.868 -0.144 0.000 1.094 189 T HN 0.277 nan 8.240 nan 0.000 0.515 190 Y N -0.301 119.981 120.300 -0.029 0.000 2.509 190 Y HA 0.379 4.895 4.550 -0.056 0.000 0.341 190 Y C 1.180 177.069 175.900 -0.019 0.000 1.038 190 Y CA -1.069 57.024 58.100 -0.012 0.000 1.089 190 Y CB 1.580 40.041 38.460 0.002 0.000 1.241 190 Y HN 0.635 nan 8.280 nan 0.000 0.468 191 D N 0.610 121.102 120.400 0.154 0.000 2.149 191 D HA 0.017 4.622 4.640 -0.057 0.000 0.201 191 D C -0.342 176.037 176.300 0.132 0.000 0.972 191 D CA 1.398 55.458 54.000 0.100 0.000 0.835 191 D CB 0.498 41.347 40.800 0.082 0.000 0.966 191 D HN 0.136 nan 8.370 nan 0.000 0.476 192 V N 1.030 121.025 119.914 0.135 0.000 2.851 192 V HA 0.352 4.438 4.120 -0.057 0.000 0.307 192 V C -0.579 175.533 176.094 0.030 0.000 1.129 192 V CA -0.710 61.650 62.300 0.100 0.000 0.932 192 V CB 2.976 34.831 31.823 0.054 0.000 1.024 192 V HN -0.127 nan 8.190 nan 0.000 0.426 193 I N 5.027 125.599 120.570 0.003 0.000 2.436 193 I HA 0.547 4.683 4.170 -0.057 0.000 0.289 193 I C -0.894 175.185 176.117 -0.064 0.000 1.010 193 I CA -0.454 60.794 61.300 -0.086 0.000 1.098 193 I CB 1.993 39.937 38.000 -0.092 0.000 1.266 193 I HN 0.421 nan 8.210 nan 0.000 0.434 194 I N 6.720 127.232 120.570 -0.097 0.000 2.382 194 I HA 0.289 4.425 4.170 -0.057 0.000 0.286 194 I C -0.500 175.583 176.117 -0.056 0.000 1.002 194 I CA -0.798 60.456 61.300 -0.077 0.000 1.135 194 I CB 1.958 39.894 38.000 -0.107 0.000 1.288 194 I HN 0.176 nan 8.210 nan 0.000 0.448 195 V N 5.118 125.029 119.914 -0.005 0.000 2.304 195 V HA 0.120 4.206 4.120 -0.057 0.000 0.262 195 V C 0.034 176.161 176.094 0.055 0.000 1.061 195 V CA -0.238 62.087 62.300 0.042 0.000 0.872 195 V CB 0.939 32.836 31.823 0.123 0.000 1.077 195 V HN 0.639 nan 8.190 nan 0.000 0.480 196 D N 3.732 124.161 120.400 0.049 0.000 2.973 196 D HA 0.272 4.878 4.640 -0.057 0.000 0.263 196 D C -0.042 176.319 176.300 0.100 0.000 1.266 196 D CA 0.313 54.386 54.000 0.121 0.000 0.975 196 D CB 0.494 41.368 40.800 0.124 0.000 1.032 196 D HN 0.521 nan 8.370 nan 0.000 0.510 197 S N 0.730 116.471 115.700 0.067 0.000 2.536 197 S HA 0.731 5.166 4.470 -0.057 0.000 0.271 197 S C -0.854 173.740 174.600 -0.010 0.000 1.134 197 S CA -0.146 58.062 58.200 0.013 0.000 0.897 197 S CB 1.276 64.464 63.200 -0.021 0.000 1.094 197 S HN 0.226 nan 8.310 nan 0.000 0.473 212 F N 1.812 121.774 119.950 0.020 0.000 2.069 212 F HA -0.016 4.478 4.527 -0.056 0.000 0.298 212 F C 1.864 177.627 175.800 -0.062 0.000 1.113 212 F CA 1.765 59.744 58.000 -0.035 0.000 1.214 212 F CB -0.489 38.466 39.000 -0.074 0.000 0.978 212 F HN 0.132 nan 8.300 nan 0.000 0.474 213 Y N 0.745 121.134 120.300 0.149 0.000 2.352 213 Y HA -0.137 4.378 4.550 -0.058 0.000 0.292 213 Y C 2.349 178.328 175.900 0.131 0.000 1.136 213 Y CA 1.457 59.648 58.100 0.153 0.000 1.227 213 Y CB -0.577 38.074 38.460 0.318 0.000 0.991 213 Y HN 0.202 nan 8.280 nan 0.000 0.545 214 E N 0.370 120.664 120.200 0.156 0.000 2.058 214 E HA -0.241 4.075 4.350 -0.057 0.000 0.194 214 E C 1.957 178.588 176.600 0.051 0.000 0.997 214 E CA 1.402 57.838 56.400 0.061 0.000 0.801 214 E CB -0.192 29.516 29.700 0.014 0.000 0.746 214 E HN 0.457 nan 8.360 nan 0.000 0.450 215 K N 0.472 120.855 120.400 -0.028 0.000 2.057 215 K HA -0.125 4.161 4.320 -0.057 0.000 0.207 215 K C 2.168 178.707 176.600 -0.100 0.000 1.049 215 K CA 0.964 57.204 56.287 -0.077 0.000 0.931 215 K CB -0.031 32.388 32.500 -0.134 0.000 0.714 215 K HN 0.087 nan 8.250 nan 0.000 0.440 216 I N 0.221 120.674 120.570 -0.196 0.000 2.226 216 I HA -0.293 3.843 4.170 -0.057 0.000 0.245 216 I C 2.246 178.439 176.117 0.127 0.000 1.100 216 I CA 1.527 62.761 61.300 -0.109 0.000 1.374 216 I CB -0.880 37.014 38.000 -0.176 0.000 1.057 216 I HN 0.199 nan 8.210 nan 0.000 0.413 217 Y N 2.395 122.737 120.300 0.070 0.000 2.097 217 Y HA -0.273 4.243 4.550 -0.057 0.000 0.282 217 Y C 2.334 178.193 175.900 -0.069 0.000 1.152 217 Y CA 2.256 60.314 58.100 -0.070 0.000 1.136 217 Y CB -0.554 37.713 38.460 -0.321 0.000 0.975 217 Y HN 0.251 nan 8.280 nan 0.000 0.498 218 N N -0.280 118.491 118.700 0.119 0.000 2.381 218 N HA -0.112 4.593 4.740 -0.057 0.000 0.182 218 N C 1.529 177.024 175.510 -0.024 0.000 1.025 218 N CA 0.595 53.666 53.050 0.035 0.000 0.888 218 N CB -0.193 38.331 38.487 0.061 0.000 0.965 218 N HN 0.431 nan 8.380 nan 0.000 0.438 219 A N 0.304 123.128 122.820 0.007 0.000 2.218 219 A HA 0.193 4.479 4.320 -0.057 0.000 0.209 219 A C 0.615 178.257 177.584 0.097 0.000 1.168 219 A CA 0.058 52.138 52.037 0.072 0.000 0.804 219 A CB 0.126 19.210 19.000 0.140 0.000 0.834 219 A HN 0.099 nan 8.150 nan 0.000 0.482 220 L N 0.714 121.931 121.223 -0.009 0.000 2.343 220 L HA 0.278 4.584 4.340 -0.057 0.000 0.275 220 L C 0.227 177.022 176.870 -0.124 0.000 1.056 220 L CA -0.840 53.982 54.840 -0.030 0.000 0.804 220 L CB 1.264 43.294 42.059 -0.049 0.000 1.203 220 L HN 0.139 nan 8.230 nan 0.000 0.440 221 K N 2.644 122.987 120.400 -0.095 0.000 2.230 221 K HA 0.092 4.378 4.320 -0.057 0.000 0.253 221 K C -1.545 174.949 176.600 -0.177 0.000 1.008 221 K CA -1.321 54.893 56.287 -0.121 0.000 0.910 221 K CB 0.364 32.815 32.500 -0.082 0.000 0.994 221 K HN 0.342 nan 8.250 nan 0.000 0.495 222 P HA -0.177 nan 4.420 nan 0.000 0.218 222 P C 0.287 177.479 177.300 -0.179 0.000 1.146 222 P CA 1.570 64.567 63.100 -0.172 0.000 0.813 222 P CB 0.029 31.665 31.700 -0.106 0.000 0.778 223 N N -0.734 117.864 118.700 -0.171 0.000 2.273 223 N HA 0.126 4.832 4.740 -0.057 0.000 0.231 223 N C 0.632 175.901 175.510 -0.402 0.000 1.134 223 N CA -0.294 52.621 53.050 -0.225 0.000 0.856 223 N CB -0.396 38.016 38.487 -0.125 0.000 1.068 223 N HN -0.084 nan 8.380 nan 0.000 0.510 224 G N -0.235 108.364 108.800 -0.334 0.000 2.537 224 G HA2 0.459 4.384 3.960 -0.057 0.000 0.273 224 G HA3 0.459 4.384 3.960 -0.057 0.000 0.273 224 G C -1.304 173.351 174.900 -0.409 0.000 1.189 224 G CA -0.324 44.601 45.100 -0.291 0.000 0.881 224 G HN 0.194 nan 8.290 nan 0.000 0.535 225 Y N -1.328 119.012 120.300 0.065 0.000 2.485 225 Y HA 0.549 5.065 4.550 -0.057 0.000 0.345 225 Y C 0.208 176.123 175.900 0.025 0.000 0.998 225 Y CA -0.921 57.213 58.100 0.056 0.000 1.059 225 Y CB 2.253 40.731 38.460 0.031 0.000 1.234 225 Y HN 0.621 nan 8.280 nan 0.000 0.461 226 C N 3.597 122.976 119.300 0.131 0.000 2.498 226 C HA 0.898 5.324 4.460 -0.057 0.000 0.316 226 C C -0.939 174.062 174.990 0.019 0.000 1.209 226 C CA -0.587 58.456 59.018 0.041 0.000 1.518 226 C CB -0.140 27.596 27.740 -0.007 0.000 2.147 226 C HN 0.751 nan 8.230 nan 0.000 0.483 227 V N 3.684 123.607 119.914 0.014 0.000 2.540 227 V HA 0.975 5.061 4.120 -0.057 0.000 0.302 227 V C -0.192 175.911 176.094 0.015 0.000 1.035 227 V CA -0.197 62.100 62.300 -0.005 0.000 0.873 227 V CB 1.112 32.907 31.823 -0.048 0.000 0.992 227 V HN 1.426 nan 8.190 nan 0.000 0.428 228 A N 3.888 126.738 122.820 0.050 0.000 2.386 228 A HA 0.678 4.964 4.320 -0.057 0.000 0.311 228 A C -0.295 177.328 177.584 0.065 0.000 1.068 228 A CA -0.827 51.273 52.037 0.106 0.000 0.743 228 A CB 1.736 20.897 19.000 0.269 0.000 1.258 228 A HN 1.054 nan 8.150 nan 0.000 0.429 229 Q N 0.392 120.242 119.800 0.085 0.000 2.286 229 Q HA 0.214 4.520 4.340 -0.057 0.000 0.290 229 Q C -0.679 175.359 176.000 0.062 0.000 1.049 229 Q CA 0.457 56.312 55.803 0.087 0.000 0.923 229 Q CB 0.544 29.358 28.738 0.127 0.000 1.183 229 Q HN 0.786 nan 8.270 nan 0.000 0.383 230 C N 6.626 125.947 119.300 0.035 0.000 3.421 230 C HA 0.260 4.686 4.460 -0.057 0.000 0.194 230 C C -1.442 173.652 174.990 0.173 0.000 1.418 230 C CA -0.304 58.776 59.018 0.102 0.000 1.226 230 C CB -1.169 26.655 27.740 0.141 0.000 1.875 230 C HN 1.017 nan 8.230 nan 0.000 0.561 231 E N 0.531 120.796 120.200 0.108 0.000 8.961 231 E HA -0.157 4.158 4.350 -0.057 0.000 0.470 231 E C -0.460 176.244 176.600 0.174 0.000 1.290 231 E CA 0.793 57.283 56.400 0.150 0.000 2.247 231 E CB -0.877 28.939 29.700 0.193 0.000 1.017 231 E HN 0.652 nan 8.360 nan 0.000 0.265 232 S N 0.026 115.827 115.700 0.167 0.000 2.554 232 S HA 0.412 4.848 4.470 -0.057 0.000 0.278 232 S C 1.494 176.192 174.600 0.163 0.000 1.242 232 S CA -0.086 58.215 58.200 0.168 0.000 1.051 232 S CB 0.504 63.791 63.200 0.145 0.000 0.986 232 S HN 0.477 nan 8.310 nan 0.000 0.502 233 L N 2.846 124.126 121.223 0.095 0.000 2.291 233 L HA 0.298 4.603 4.340 -0.057 0.000 0.214 233 L C 1.647 178.513 176.870 -0.006 0.000 1.120 233 L CA 0.936 55.735 54.840 -0.068 0.000 0.799 233 L CB -0.766 41.129 42.059 -0.273 0.000 0.925 233 L HN 0.699 nan 8.230 nan 0.000 0.446 234 W N 0.766 122.156 121.300 0.151 0.000 2.519 234 W HA 0.129 4.757 4.660 -0.053 0.000 0.266 234 W C 2.136 178.664 176.519 0.014 0.000 1.253 234 W CA 0.846 58.251 57.345 0.100 0.000 1.274 234 W CB 0.103 29.592 29.460 0.048 0.000 1.114 234 W HN 0.285 nan 8.180 nan 0.000 0.596 235 I N -4.848 115.835 120.570 0.187 0.000 3.812 235 I HA 0.176 4.312 4.170 -0.057 0.000 0.292 235 I C 0.533 176.532 176.117 -0.197 0.000 1.206 235 I CA 0.297 61.587 61.300 -0.018 0.000 1.370 235 I CB -0.170 37.802 38.000 -0.048 0.000 1.328 235 I HN -0.169 nan 8.210 nan 0.000 0.453 236 H N 2.317 121.456 119.070 0.116 0.000 2.317 236 H HA 0.430 4.951 4.556 -0.058 0.000 0.231 236 H C 0.994 176.339 175.328 0.028 0.000 1.442 236 H CA -0.129 55.966 56.048 0.078 0.000 1.336 236 H CB 1.518 31.335 29.762 0.092 0.000 1.533 236 H HN 0.045 nan 8.280 nan 0.000 0.522 237 V N 0.398 120.366 119.914 0.090 0.000 2.453 237 V HA -0.115 3.971 4.120 -0.057 0.000 0.247 237 V C 2.510 178.604 176.094 -0.000 0.000 1.048 237 V CA 1.935 64.245 62.300 0.018 0.000 1.049 237 V CB -0.351 31.496 31.823 0.040 0.000 0.672 237 V HN 0.670 nan 8.190 nan 0.000 0.457 238 G N 0.116 108.939 108.800 0.038 0.000 2.440 238 G HA2 -0.246 3.680 3.960 -0.057 0.000 0.218 238 G HA3 -0.246 3.680 3.960 -0.057 0.000 0.218 238 G C 1.682 176.575 174.900 -0.011 0.000 1.154 238 G CA 1.631 46.740 45.100 0.015 0.000 0.767 238 G HN 0.475 nan 8.290 nan 0.000 0.552 239 T N 1.395 115.965 114.554 0.028 0.000 2.746 239 T HA -0.037 4.279 4.350 -0.057 0.000 0.267 239 T C 2.385 177.054 174.700 -0.051 0.000 1.039 239 T CA 0.970 63.062 62.100 -0.014 0.000 1.142 239 T CB -0.144 68.728 68.868 0.007 0.000 0.866 239 T HN 0.270 nan 8.240 nan 0.000 0.444 240 I N 0.814 121.359 120.570 -0.041 0.000 2.226 240 I HA -0.201 3.934 4.170 -0.057 0.000 0.245 240 I C 2.549 178.583 176.117 -0.138 0.000 1.100 240 I CA 1.382 62.623 61.300 -0.098 0.000 1.374 240 I CB -0.333 37.516 38.000 -0.253 0.000 1.057 240 I HN 0.207 nan 8.210 nan 0.000 0.413 241 K N 0.613 120.932 120.400 -0.134 0.000 2.057 241 K HA -0.167 4.119 4.320 -0.057 0.000 0.207 241 K C 1.921 178.409 176.600 -0.186 0.000 1.049 241 K CA 1.521 57.727 56.287 -0.135 0.000 0.931 241 K CB -0.226 32.215 32.500 -0.098 0.000 0.714 241 K HN 0.284 nan 8.250 nan 0.000 0.440 242 N N 0.400 118.956 118.700 -0.240 0.000 2.142 242 N HA -0.103 4.603 4.740 -0.057 0.000 0.186 242 N C 1.705 176.764 175.510 -0.753 0.000 1.023 242 N CA 1.179 53.943 53.050 -0.478 0.000 0.852 242 N CB -0.110 38.123 38.487 -0.424 0.000 0.998 242 N HN 0.090 nan 8.380 nan 0.000 0.424 243 M N 0.740 120.083 119.600 -0.428 0.000 2.067 243 M HA -0.018 4.428 4.480 -0.057 0.000 0.260 243 M C 2.214 178.374 176.300 -0.233 0.000 1.069 243 M CA 0.997 56.124 55.300 -0.288 0.000 1.117 243 M CB -1.058 31.486 32.600 -0.094 0.000 1.334 243 M HN 0.083 nan 8.290 nan 0.000 0.407 244 I N -0.182 120.293 120.570 -0.160 0.000 2.194 244 I HA -0.250 3.886 4.170 -0.057 0.000 0.246 244 I C 2.523 178.587 176.117 -0.087 0.000 1.093 244 I CA 1.432 62.674 61.300 -0.097 0.000 1.355 244 I CB -0.996 36.964 38.000 -0.067 0.000 1.046 244 I HN 0.358 nan 8.210 nan 0.000 0.413 245 G N 0.259 108.970 108.800 -0.149 0.000 2.459 245 G HA2 -0.267 3.658 3.960 -0.057 0.000 0.217 245 G HA3 -0.267 3.658 3.960 -0.057 0.000 0.217 245 G C 1.422 176.354 174.900 0.054 0.000 1.183 245 G CA 0.727 45.778 45.100 -0.081 0.000 0.776 245 G HN 0.223 nan 8.290 nan 0.000 0.552 246 Y N 1.292 121.583 120.300 -0.016 0.000 2.145 246 Y HA 0.033 4.549 4.550 -0.057 0.000 0.286 246 Y C 3.170 179.071 175.900 0.000 0.000 1.145 246 Y CA 0.221 58.321 58.100 0.001 0.000 1.148 246 Y CB -1.261 37.205 38.460 0.009 0.000 0.981 246 Y HN 0.271 nan 8.280 nan 0.000 0.507 247 A N 0.114 122.983 122.820 0.082 0.000 1.972 247 A HA -0.174 4.111 4.320 -0.057 0.000 0.219 247 A C 2.253 179.970 177.584 0.222 0.000 1.169 247 A CA 1.533 53.627 52.037 0.095 0.000 0.635 247 A CB -0.534 18.381 19.000 -0.142 0.000 0.810 247 A HN 0.388 nan 8.150 nan 0.000 0.446 248 K N -0.645 119.831 120.400 0.127 0.000 2.211 248 K HA -0.105 4.181 4.320 -0.057 0.000 0.203 248 K C 1.896 178.551 176.600 0.091 0.000 1.050 248 K CA 1.192 57.548 56.287 0.114 0.000 0.945 248 K CB -0.074 32.466 32.500 0.066 0.000 0.732 248 K HN 0.192 nan 8.250 nan 0.000 0.451 249 K N 0.871 121.322 120.400 0.085 0.000 2.113 249 K HA -0.107 4.178 4.320 -0.057 0.000 0.208 249 K C 1.719 178.297 176.600 -0.037 0.000 1.047 249 K CA 1.325 57.633 56.287 0.036 0.000 0.928 249 K CB 0.030 32.564 32.500 0.055 0.000 0.716 249 K HN 0.086 nan 8.250 nan 0.000 0.446 250 L N -2.418 118.791 121.223 -0.024 0.000 2.433 250 L HA 0.240 4.546 4.340 -0.057 0.000 0.200 250 L C 0.100 176.796 176.870 -0.289 0.000 1.059 250 L CA -0.230 54.439 54.840 -0.285 0.000 0.835 250 L CB 0.109 41.984 42.059 -0.308 0.000 1.076 250 L HN -0.107 nan 8.230 nan 0.000 0.481 251 F N 0.898 120.892 119.950 0.073 0.000 2.394 251 F HA 0.174 4.667 4.527 -0.056 0.000 0.340 251 F C 1.401 177.256 175.800 0.092 0.000 1.105 251 F CA -0.565 57.525 58.000 0.150 0.000 1.124 251 F CB 1.088 40.185 39.000 0.163 0.000 1.145 251 F HN -0.074 nan 8.300 nan 0.000 0.505 252 K N 0.708 121.260 120.400 0.253 0.000 2.432 252 K HA 0.030 4.316 4.320 -0.057 0.000 0.196 252 K C 0.073 176.763 176.600 0.150 0.000 1.038 252 K CA 0.925 57.304 56.287 0.154 0.000 0.986 252 K CB 0.259 32.823 32.500 0.108 0.000 0.782 252 K HN 0.259 nan 8.250 nan 0.000 0.485 253 K N 1.291 121.807 120.400 0.194 0.000 2.668 253 K HA 0.259 4.545 4.320 -0.057 0.000 0.246 253 K C -1.960 174.725 176.600 0.141 0.000 0.976 253 K CA -0.686 55.688 56.287 0.144 0.000 0.902 253 K CB 1.879 34.456 32.500 0.128 0.000 1.172 253 K HN -0.018 nan 8.250 nan 0.000 0.452 254 V N 3.659 123.639 119.914 0.109 0.000 2.417 254 V HA 0.571 4.657 4.120 -0.057 0.000 0.291 254 V C -0.364 175.788 176.094 0.097 0.000 1.024 254 V CA -0.661 61.686 62.300 0.079 0.000 0.861 254 V CB 1.624 33.481 31.823 0.056 0.000 0.985 254 V HN 0.695 nan 8.190 nan 0.000 0.436 255 E N 2.627 122.907 120.200 0.133 0.000 2.356 255 E HA 0.495 4.811 4.350 -0.057 0.000 0.275 255 E C -1.914 174.845 176.600 0.265 0.000 0.904 255 E CA -0.765 55.767 56.400 0.220 0.000 0.757 255 E CB 3.087 32.945 29.700 0.264 0.000 1.232 255 E HN 0.678 nan 8.360 nan 0.000 0.442 256 Y N 1.277 121.645 120.300 0.114 0.000 2.364 256 Y HA 0.689 5.204 4.550 -0.058 0.000 0.340 256 Y C -1.091 174.714 175.900 -0.158 0.000 0.975 256 Y CA -0.578 57.510 58.100 -0.021 0.000 1.089 256 Y CB 1.202 39.627 38.460 -0.057 0.000 1.192 256 Y HN 0.640 nan 8.280 nan 0.000 0.454 257 A N 4.588 126.985 122.820 -0.704 0.000 2.386 257 A HA 0.651 4.937 4.320 -0.057 0.000 0.308 257 A C -1.608 175.569 177.584 -0.678 0.000 1.128 257 A CA -0.940 50.580 52.037 -0.862 0.000 0.789 257 A CB 1.493 19.577 19.000 -1.528 0.000 1.325 257 A HN 0.769 nan 8.150 nan 0.000 0.437 258 N N -0.321 118.144 118.700 -0.391 0.000 2.296 258 N HA 0.618 5.324 4.740 -0.057 0.000 0.294 258 N C -1.505 173.938 175.510 -0.112 0.000 1.033 258 N CA -0.352 52.582 53.050 -0.194 0.000 0.839 258 N CB 0.996 39.458 38.487 -0.042 0.000 1.395 258 N HN 0.512 nan 8.380 nan 0.000 0.479 259 I N 1.164 121.690 120.570 -0.073 0.000 2.404 259 I HA 0.306 4.442 4.170 -0.057 0.000 0.293 259 I C 0.208 176.330 176.117 0.009 0.000 0.992 259 I CA -0.974 60.301 61.300 -0.042 0.000 1.149 259 I CB 1.849 39.782 38.000 -0.111 0.000 1.315 259 I HN 0.427 nan 8.210 nan 0.000 0.446 260 S N 7.412 123.162 115.700 0.082 0.000 2.455 260 S HA 0.525 4.961 4.470 -0.057 0.000 0.278 260 S C -0.587 173.987 174.600 -0.043 0.000 1.216 260 S CA -0.255 57.994 58.200 0.081 0.000 1.055 260 S CB -0.060 63.254 63.200 0.190 0.000 0.939 260 S HN 0.521 nan 8.310 nan 0.000 0.494 261 I N 7.653 128.162 120.570 -0.101 0.000 2.599 261 I HA 0.410 4.546 4.170 -0.057 0.000 0.285 261 I C -2.118 173.846 176.117 -0.254 0.000 1.168 261 I CA -1.987 59.170 61.300 -0.237 0.000 1.060 261 I CB 2.231 40.010 38.000 -0.369 0.000 1.249 261 I HN 0.435 nan 8.210 nan 0.000 0.442 262 P HA -0.109 nan 4.420 nan 0.000 0.218 262 P C 1.026 178.008 177.300 -0.530 0.000 1.149 262 P CA 1.539 64.481 63.100 -0.263 0.000 0.817 262 P CB -0.129 31.535 31.700 -0.059 0.000 0.785 263 T N -5.799 108.458 114.554 -0.496 0.000 3.107 263 T HA 0.080 4.396 4.350 -0.057 0.000 0.249 263 T C 0.467 174.926 174.700 -0.401 0.000 1.096 263 T CA -0.273 61.495 62.100 -0.553 0.000 1.012 263 T CB -0.649 68.030 68.868 -0.315 0.000 0.977 263 T HN -0.164 nan 8.240 nan 0.000 0.527 264 Y N 2.015 122.082 120.300 -0.387 0.000 2.335 264 Y HA 0.506 5.020 4.550 -0.060 0.000 0.323 264 Y C -2.361 173.253 175.900 -0.476 0.000 1.224 264 Y CA -3.691 54.176 58.100 -0.389 0.000 1.241 264 Y CB 0.290 38.549 38.460 -0.336 0.000 1.235 264 Y HN -0.013 nan 8.280 nan 0.000 0.492 265 P HA 0.029 nan 4.420 nan 0.000 0.265 265 P C -0.042 177.054 177.300 -0.340 0.000 1.193 265 P CA 0.530 63.240 63.100 -0.649 0.000 0.765 265 P CB 0.290 31.210 31.700 -1.300 0.000 0.823 266 C N 1.694 120.827 119.300 -0.278 0.000 4.663 266 C HA -0.122 4.304 4.460 -0.057 0.000 0.272 266 C C 1.565 176.485 174.990 -0.117 0.000 1.566 266 C CA 0.974 59.899 59.018 -0.155 0.000 1.735 266 C CB -2.612 25.134 27.740 0.009 0.000 1.857 266 C HN 1.027 nan 8.230 nan 0.000 0.674 267 G N -0.835 107.862 108.800 -0.171 0.000 2.143 267 G HA2 -0.085 3.840 3.960 -0.057 0.000 0.248 267 G HA3 -0.085 3.840 3.960 -0.057 0.000 0.248 267 G C 0.162 175.044 174.900 -0.030 0.000 0.991 267 G CA 0.720 45.735 45.100 -0.142 0.000 0.689 267 G HN 2.488 nan 8.290 nan 0.000 0.522 268 C N -2.035 117.282 119.300 0.027 0.000 3.307 268 C HA 0.879 5.305 4.460 -0.057 0.000 0.333 268 C C -0.942 174.097 174.990 0.083 0.000 1.291 268 C CA -1.225 57.838 59.018 0.076 0.000 1.273 268 C CB 1.640 29.468 27.740 0.147 0.000 1.580 268 C HN 1.372 nan 8.230 nan 0.000 0.481 269 I N 1.187 121.800 120.570 0.072 0.000 2.752 269 I HA 0.785 4.921 4.170 -0.057 0.000 0.295 269 I C 0.248 176.352 176.117 -0.021 0.000 1.219 269 I CA 0.192 61.516 61.300 0.040 0.000 1.030 269 I CB 2.192 40.205 38.000 0.021 0.000 1.259 269 I HN 1.346 nan 8.210 nan 0.000 0.423 270 G N 6.421 115.179 108.800 -0.069 0.000 2.462 270 G HA2 0.665 4.591 3.960 -0.057 0.000 0.319 270 G HA3 0.665 4.591 3.960 -0.057 0.000 0.319 270 G C -0.927 173.714 174.900 -0.432 0.000 1.171 270 G CA -0.585 44.252 45.100 -0.439 0.000 0.920 270 G HN 0.592 nan 8.290 nan 0.000 0.499 271 I N 0.915 121.085 120.570 -0.666 0.000 2.411 271 I HA 0.198 4.334 4.170 -0.057 0.000 0.284 271 I C -0.652 175.227 176.117 -0.397 0.000 1.012 271 I CA -0.744 60.320 61.300 -0.393 0.000 1.119 271 I CB 1.816 39.609 38.000 -0.344 0.000 1.261 271 I HN 0.188 nan 8.210 nan 0.000 0.448 272 L N 7.260 128.381 121.223 -0.169 0.000 2.418 272 L HA 0.271 4.577 4.340 -0.057 0.000 0.274 272 L C -0.521 176.332 176.870 -0.029 0.000 1.135 272 L CA 0.514 55.329 54.840 -0.041 0.000 0.870 272 L CB 0.252 42.329 42.059 0.029 0.000 1.154 272 L HN 0.673 nan 8.230 nan 0.000 0.462 273 C N 4.510 123.815 119.300 0.009 0.000 2.298 273 C HA 0.541 4.967 4.460 -0.057 0.000 0.323 273 C C -0.266 174.718 174.990 -0.010 0.000 1.284 273 C CA -0.989 58.054 59.018 0.041 0.000 1.577 273 C CB -0.066 27.780 27.740 0.177 0.000 2.249 273 C HN 0.868 nan 8.230 nan 0.000 0.497 274 C N 3.349 122.580 119.300 -0.115 0.000 2.322 274 C HA 0.704 5.130 4.460 -0.057 0.000 0.324 274 C C 0.323 175.281 174.990 -0.053 0.000 1.249 274 C CA -0.404 58.410 59.018 -0.341 0.000 1.453 274 C CB -0.120 26.867 27.740 -1.255 0.000 2.145 274 C HN 0.975 nan 8.230 nan 0.000 0.466 275 S N 1.754 117.574 115.700 0.199 0.000 2.578 275 S HA 0.422 4.858 4.470 -0.057 0.000 0.301 275 S C 0.570 175.382 174.600 0.354 0.000 1.091 275 S CA -0.829 57.542 58.200 0.285 0.000 1.032 275 S CB 1.844 65.248 63.200 0.340 0.000 1.064 275 S HN 0.708 nan 8.310 nan 0.000 0.508 276 K N 0.642 121.133 120.400 0.153 0.000 2.284 276 K HA 0.061 4.347 4.320 -0.057 0.000 0.198 276 K C 0.870 177.505 176.600 0.058 0.000 1.048 276 K CA 0.520 56.875 56.287 0.113 0.000 0.987 276 K CB -0.031 32.433 32.500 -0.060 0.000 0.800 276 K HN 0.813 nan 8.250 nan 0.000 0.486 277 T N -0.115 114.449 114.554 0.017 0.000 2.828 277 T HA 0.054 4.370 4.350 -0.057 0.000 0.290 277 T C 0.516 175.264 174.700 0.081 0.000 1.019 277 T CA -0.505 61.619 62.100 0.040 0.000 1.031 277 T CB 0.875 69.767 68.868 0.041 0.000 1.001 277 T HN -0.044 nan 8.240 nan 0.000 0.531 278 D N 0.374 120.812 120.400 0.064 0.000 2.219 278 D HA -0.060 4.546 4.640 -0.057 0.000 0.205 278 D C 2.284 178.622 176.300 0.064 0.000 0.970 278 D CA 1.578 55.614 54.000 0.060 0.000 0.851 278 D CB -0.486 40.339 40.800 0.041 0.000 0.943 278 D HN 0.821 nan 8.370 nan 0.000 0.488 279 T N -2.006 112.594 114.554 0.077 0.000 2.701 279 T HA 0.213 4.528 4.350 -0.057 0.000 0.263 279 T C 1.479 176.214 174.700 0.058 0.000 1.040 279 T CA 0.606 62.744 62.100 0.064 0.000 1.147 279 T CB -0.796 68.116 68.868 0.073 0.000 0.865 279 T HN 0.381 nan 8.240 nan 0.000 0.426 280 G N 0.725 109.601 108.800 0.127 0.000 2.728 280 G HA2 -0.095 3.830 3.960 -0.057 0.000 0.294 280 G HA3 -0.095 3.830 3.960 -0.057 0.000 0.294 280 G C -0.045 174.858 174.900 0.006 0.000 1.342 280 G CA -0.268 44.890 45.100 0.097 0.000 0.866 280 G HN 0.531 nan 8.290 nan 0.000 0.534 281 L N 1.026 122.204 121.223 -0.076 0.000 2.728 281 L HA 0.217 4.523 4.340 -0.057 0.000 0.238 281 L C 2.808 179.517 176.870 -0.268 0.000 1.143 281 L CA 1.040 55.804 54.840 -0.125 0.000 0.937 281 L CB 0.257 42.325 42.059 0.015 0.000 1.225 281 L HN 0.920 nan 8.230 nan 0.000 0.507 282 T N -3.439 110.756 114.554 -0.599 0.000 3.055 282 T HA -0.007 4.309 4.350 -0.057 0.000 0.265 282 T C 0.810 175.248 174.700 -0.436 0.000 1.111 282 T CA 0.439 62.001 62.100 -0.896 0.000 1.118 282 T CB -0.038 68.337 68.868 -0.822 0.000 0.909 282 T HN 0.093 nan 8.240 nan 0.000 0.501 283 K N 2.717 122.891 120.400 -0.377 0.000 2.483 283 K HA 0.414 4.700 4.320 -0.057 0.000 0.256 283 K C -2.934 173.411 176.600 -0.426 0.000 0.961 283 K CA -2.448 53.592 56.287 -0.411 0.000 0.873 283 K CB 2.010 34.373 32.500 -0.229 0.000 1.107 283 K HN 0.132 nan 8.250 nan 0.000 0.432 284 P HA -0.006 nan 4.420 nan 0.000 0.268 284 P C -0.456 176.818 177.300 -0.043 0.000 1.208 284 P CA -0.128 62.812 63.100 -0.268 0.000 0.777 284 P CB 0.677 32.306 31.700 -0.118 0.000 0.875 285 N N 0.695 119.401 118.700 0.011 0.000 2.203 285 N HA 0.054 4.760 4.740 -0.057 0.000 0.207 285 N C 0.341 175.880 175.510 0.047 0.000 1.130 285 N CA 0.290 53.359 53.050 0.030 0.000 0.861 285 N CB 0.474 38.972 38.487 0.019 0.000 1.005 285 N HN 0.572 nan 8.380 nan 0.000 0.507 286 K N -0.846 119.598 120.400 0.074 0.000 2.579 286 K HA 0.385 4.671 4.320 -0.057 0.000 0.284 286 K C -1.318 175.308 176.600 0.043 0.000 0.990 286 K CA -0.800 55.508 56.287 0.035 0.000 0.880 286 K CB 1.892 34.407 32.500 0.024 0.000 1.488 286 K HN -0.310 nan 8.250 nan 0.000 0.425 287 K N 1.577 121.944 120.400 -0.055 0.000 2.164 287 K HA 0.393 4.679 4.320 -0.057 0.000 0.258 287 K C -0.493 176.018 176.600 -0.149 0.000 0.951 287 K CA -0.825 55.412 56.287 -0.082 0.000 0.844 287 K CB 1.549 33.932 32.500 -0.196 0.000 1.099 287 K HN 0.429 nan 8.250 nan 0.000 0.435 288 L N 3.591 124.688 121.223 -0.209 0.000 2.389 288 L HA 0.160 4.466 4.340 -0.057 0.000 0.265 288 L C 0.687 177.417 176.870 -0.233 0.000 1.167 288 L CA 0.162 54.688 54.840 -0.523 0.000 1.045 288 L CB -0.181 41.305 42.059 -0.955 0.000 1.351 288 L HN 0.695 nan 8.230 nan 0.000 0.419 289 E N 0.073 120.196 120.200 -0.129 0.000 2.460 289 E HA 0.017 4.332 4.350 -0.057 0.000 0.200 289 E C 0.796 177.415 176.600 0.032 0.000 1.011 289 E CA -0.098 56.281 56.400 -0.035 0.000 0.912 289 E CB 0.627 30.297 29.700 -0.051 0.000 0.953 289 E HN 0.661 nan 8.360 nan 0.000 0.494 290 S N 1.131 116.890 115.700 0.098 0.000 2.614 290 S HA 0.053 4.489 4.470 -0.057 0.000 0.265 290 S C 1.161 175.828 174.600 0.111 0.000 1.303 290 S CA -0.617 57.652 58.200 0.115 0.000 1.000 290 S CB 1.288 64.571 63.200 0.138 0.000 0.935 290 S HN 0.204 nan 8.310 nan 0.000 0.551 291 K N 0.277 120.698 120.400 0.035 0.000 2.211 291 K HA -0.175 4.110 4.320 -0.057 0.000 0.204 291 K C 1.139 177.703 176.600 -0.059 0.000 1.047 291 K CA 1.761 58.044 56.287 -0.006 0.000 0.935 291 K CB -0.388 32.100 32.500 -0.020 0.000 0.728 291 K HN 0.603 nan 8.250 nan 0.000 0.452 292 E N 0.415 120.532 120.200 -0.139 0.000 2.204 292 E HA -0.093 4.223 4.350 -0.057 0.000 0.195 292 E C 0.760 177.059 176.600 -0.501 0.000 0.990 292 E CA 1.160 57.330 56.400 -0.384 0.000 0.821 292 E CB -0.121 29.189 29.700 -0.650 0.000 0.750 292 E HN 0.464 nan 8.360 nan 0.000 0.477 293 F N -1.035 118.840 119.950 -0.126 0.000 2.653 293 F HA 0.404 4.896 4.527 -0.057 0.000 0.304 293 F C 1.748 177.498 175.800 -0.084 0.000 1.092 293 F CA -0.074 57.842 58.000 -0.141 0.000 1.279 293 F CB 0.174 39.048 39.000 -0.210 0.000 1.044 293 F HN -0.024 nan 8.300 nan 0.000 0.564 294 A N 0.519 123.374 122.820 0.059 0.000 1.969 294 A HA -0.191 4.095 4.320 -0.057 0.000 0.218 294 A C 1.841 179.433 177.584 0.014 0.000 1.169 294 A CA 1.966 54.022 52.037 0.032 0.000 0.635 294 A CB -0.567 18.437 19.000 0.006 0.000 0.810 294 A HN 0.396 nan 8.150 nan 0.000 0.445 295 D N -0.472 119.925 120.400 -0.004 0.000 2.328 295 D HA 0.123 4.729 4.640 -0.057 0.000 0.221 295 D C 0.365 176.656 176.300 -0.014 0.000 1.072 295 D CA -0.263 53.724 54.000 -0.022 0.000 0.850 295 D CB -0.675 40.102 40.800 -0.038 0.000 0.922 295 D HN 0.388 nan 8.370 nan 0.000 0.516 296 L N 0.303 121.549 121.223 0.040 0.000 2.514 296 L HA 0.068 4.374 4.340 -0.057 0.000 0.280 296 L C 1.446 178.335 176.870 0.031 0.000 1.223 296 L CA 0.290 55.184 54.840 0.090 0.000 0.864 296 L CB 0.649 42.807 42.059 0.165 0.000 1.118 296 L HN -0.128 nan 8.230 nan 0.000 0.494 297 K N 1.625 122.028 120.400 0.004 0.000 2.412 297 K HA 0.064 4.350 4.320 -0.057 0.000 0.202 297 K C 0.295 176.977 176.600 0.137 0.000 1.102 297 K CA 0.149 56.335 56.287 -0.168 0.000 1.027 297 K CB 0.708 32.682 32.500 -0.877 0.000 0.931 297 K HN 0.548 nan 8.250 nan 0.000 0.557 298 Y N -0.992 119.449 120.300 0.235 0.000 3.116 298 Y HA 0.172 4.688 4.550 -0.057 0.000 0.220 298 Y C -0.272 175.765 175.900 0.228 0.000 0.965 298 Y CA -0.751 57.534 58.100 0.308 0.000 1.476 298 Y CB 0.457 39.189 38.460 0.454 0.000 1.493 298 Y HN -0.097 nan 8.280 nan 0.000 0.423 299 Y N 4.477 125.062 120.300 0.474 0.000 2.620 299 Y HA 0.211 4.727 4.550 -0.058 0.000 0.330 299 Y C -0.461 175.538 175.900 0.165 0.000 1.186 299 Y CA 0.365 58.660 58.100 0.325 0.000 1.467 299 Y CB 0.086 38.757 38.460 0.352 0.000 1.262 299 Y HN 0.459 nan 8.280 nan 0.000 0.550 300 N N 3.018 121.415 118.700 -0.505 0.000 2.853 300 N HA 0.067 4.773 4.740 -0.057 0.000 0.258 300 N C -0.100 175.097 175.510 -0.520 0.000 1.444 300 N CA -0.786 52.057 53.050 -0.346 0.000 0.837 300 N CB -0.057 38.381 38.487 -0.081 0.000 1.489 300 N HN 0.561 nan 8.380 nan 0.000 0.529 301 Y N 0.274 120.423 120.300 -0.251 0.000 2.069 301 Y HA -0.233 4.283 4.550 -0.057 0.000 0.278 301 Y C 1.622 177.440 175.900 -0.138 0.000 1.175 301 Y CA 2.489 60.503 58.100 -0.145 0.000 1.134 301 Y CB -0.046 38.374 38.460 -0.068 0.000 0.965 301 Y HN 0.672 nan 8.280 nan 0.000 0.498 302 E N -0.384 119.735 120.200 -0.135 0.000 2.046 302 E HA -0.202 4.113 4.350 -0.057 0.000 0.190 302 E C 1.678 178.187 176.600 -0.153 0.000 0.982 302 E CA 1.276 57.576 56.400 -0.166 0.000 0.800 302 E CB -0.514 29.159 29.700 -0.046 0.000 0.756 302 E HN 0.751 nan 8.360 nan 0.000 0.449 303 N N 0.387 118.986 118.700 -0.168 0.000 2.453 303 N HA -0.189 4.517 4.740 -0.057 0.000 0.183 303 N C 1.567 177.051 175.510 -0.043 0.000 1.041 303 N CA 1.117 54.096 53.050 -0.120 0.000 0.900 303 N CB -0.598 37.795 38.487 -0.156 0.000 0.961 303 N HN 0.330 nan 8.380 nan 0.000 0.443 304 H N 0.239 119.166 119.070 -0.239 0.000 2.265 304 H HA -0.105 4.417 4.556 -0.056 0.000 0.295 304 H C 1.431 176.856 175.328 0.160 0.000 1.084 304 H CA 2.362 58.392 56.048 -0.032 0.000 1.261 304 H CB 0.019 29.729 29.762 -0.087 0.000 1.360 304 H HN 0.222 nan 8.280 nan 0.000 0.487 305 S N 0.421 116.266 115.700 0.242 0.000 2.368 305 S HA -0.162 4.274 4.470 -0.057 0.000 0.225 305 S C 2.393 177.134 174.600 0.236 0.000 1.030 305 S CA 0.768 59.075 58.200 0.177 0.000 0.999 305 S CB -0.493 62.660 63.200 -0.079 0.000 0.844 305 S HN 0.652 nan 8.310 nan 0.000 0.459 306 A N 1.694 124.581 122.820 0.111 0.000 1.978 306 A HA 0.069 4.355 4.320 -0.057 0.000 0.220 306 A C 2.308 179.946 177.584 0.089 0.000 1.170 306 A CA 1.647 53.729 52.037 0.074 0.000 0.636 306 A CB -1.004 18.003 19.000 0.013 0.000 0.810 306 A HN 0.543 nan 8.150 nan 0.000 0.448 307 A N -1.676 121.193 122.820 0.083 0.000 2.121 307 A HA 0.100 4.386 4.320 -0.057 0.000 0.218 307 A C 1.585 179.044 177.584 -0.207 0.000 1.154 307 A CA 1.015 53.004 52.037 -0.080 0.000 0.679 307 A CB -0.673 18.218 19.000 -0.181 0.000 0.795 307 A HN 0.501 nan 8.150 nan 0.000 0.458 308 F N -0.127 119.829 119.950 0.009 0.000 2.765 308 F HA 0.150 4.644 4.527 -0.055 0.000 0.302 308 F C 0.484 176.289 175.800 0.008 0.000 1.111 308 F CA 0.254 58.262 58.000 0.014 0.000 1.359 308 F CB 0.480 39.493 39.000 0.021 0.000 1.097 308 F HN -0.143 nan 8.300 nan 0.000 0.577 309 K N 2.408 122.890 120.400 0.136 0.000 2.231 309 K HA 0.366 4.652 4.320 -0.057 0.000 0.275 309 K C -0.434 176.172 176.600 0.009 0.000 1.105 309 K CA 0.133 56.459 56.287 0.065 0.000 0.931 309 K CB 0.508 33.037 32.500 0.049 0.000 1.296 309 K HN 0.220 nan 8.250 nan 0.000 0.446 310 L N 3.581 124.791 121.223 -0.023 0.000 2.360 310 L HA 0.407 4.713 4.340 -0.057 0.000 0.271 310 L C -1.835 174.932 176.870 -0.171 0.000 1.057 310 L CA -2.310 52.467 54.840 -0.105 0.000 0.803 310 L CB 0.541 42.520 42.059 -0.133 0.000 1.207 310 L HN 0.261 nan 8.230 nan 0.000 0.445 311 P HA -0.025 nan 4.420 nan 0.000 0.264 311 P C 0.227 177.310 177.300 -0.362 0.000 1.183 311 P CA 0.048 62.959 63.100 -0.314 0.000 0.763 311 P CB 0.780 32.153 31.700 -0.545 0.000 0.807 312 A N 3.861 126.590 122.820 -0.152 0.000 1.948 312 A HA -0.242 4.044 4.320 -0.057 0.000 0.220 312 A C 1.768 179.294 177.584 -0.097 0.000 1.177 312 A CA 2.033 54.017 52.037 -0.089 0.000 0.636 312 A CB -1.578 17.423 19.000 0.001 0.000 0.815 312 A HN 0.714 nan 8.150 nan 0.000 0.449 313 F N -0.640 119.252 119.950 -0.096 0.000 2.234 313 F HA -0.010 4.483 4.527 -0.057 0.000 0.299 313 F C 1.578 177.299 175.800 -0.132 0.000 1.087 313 F CA 1.188 59.126 58.000 -0.104 0.000 1.340 313 F CB -0.679 38.254 39.000 -0.112 0.000 1.031 313 F HN 0.157 nan 8.300 nan 0.000 0.500 314 L N 0.879 121.556 121.223 -0.910 0.000 2.049 314 L HA 0.031 4.337 4.340 -0.057 0.000 0.203 314 L C 2.177 178.845 176.870 -0.338 0.000 1.074 314 L CA 1.467 55.900 54.840 -0.679 0.000 0.749 314 L CB -0.987 40.541 42.059 -0.886 0.000 0.907 314 L HN 0.263 nan 8.230 nan 0.000 0.439 315 L N -0.054 121.001 121.223 -0.279 0.000 2.021 315 L HA -0.326 3.980 4.340 -0.057 0.000 0.215 315 L C 2.699 179.509 176.870 -0.100 0.000 1.074 315 L CA 1.997 56.746 54.840 -0.151 0.000 0.760 315 L CB -0.811 41.182 42.059 -0.110 0.000 0.889 315 L HN 0.370 nan 8.230 nan 0.000 0.433 316 K N -0.230 120.123 120.400 -0.079 0.000 2.097 316 K HA -0.193 4.093 4.320 -0.057 0.000 0.206 316 K C 2.006 178.587 176.600 -0.032 0.000 1.049 316 K CA 1.230 57.497 56.287 -0.033 0.000 0.933 316 K CB 0.106 32.608 32.500 0.004 0.000 0.717 316 K HN 0.301 nan 8.250 nan 0.000 0.442 317 E N 0.610 120.781 120.200 -0.048 0.000 2.107 317 E HA -0.120 4.196 4.350 -0.057 0.000 0.191 317 E C 1.695 178.254 176.600 -0.068 0.000 0.982 317 E CA 1.063 57.436 56.400 -0.045 0.000 0.809 317 E CB 0.054 29.728 29.700 -0.042 0.000 0.756 317 E HN 0.542 nan 8.360 nan 0.000 0.459 318 I N -0.818 119.693 120.570 -0.097 0.000 3.874 318 I HA 0.188 4.324 4.170 -0.057 0.000 0.331 318 I C 1.573 177.655 176.117 -0.058 0.000 1.489 318 I CA 0.005 61.249 61.300 -0.092 0.000 1.187 318 I CB -0.080 37.839 38.000 -0.135 0.000 1.150 318 I HN -0.071 nan 8.210 nan 0.000 0.412 319 E N 0.976 121.149 120.200 -0.044 0.000 2.132 319 E HA -0.035 4.281 4.350 -0.057 0.000 0.193 319 E C 0.768 177.357 176.600 -0.018 0.000 0.951 319 E CA 0.070 56.453 56.400 -0.028 0.000 0.843 319 E CB -0.171 29.515 29.700 -0.024 0.000 0.807 319 E HN 0.379 nan 8.360 nan 0.000 0.467 320 N N 1.080 119.770 118.700 -0.018 0.000 2.434 320 N HA 0.180 4.886 4.740 -0.057 0.000 0.196 320 N C 0.465 175.968 175.510 -0.012 0.000 1.183 320 N CA 0.192 53.235 53.050 -0.011 0.000 0.849 320 N CB 0.206 38.688 38.487 -0.008 0.000 0.992 320 N HN 0.300 nan 8.380 nan 0.000 0.460 321 I N 0.000 120.559 120.570 -0.018 0.000 2.984 321 I HA 0.000 4.136 4.170 -0.057 0.000 0.288 321 I CA 0.000 61.289 61.300 -0.019 0.000 1.566 321 I CB 0.000 37.980 38.000 -0.034 0.000 1.214 321 I HN 0.000 nan 8.210 nan 0.000 0.494