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 1r88_1_A DATA FIRST_RESID 33 DATA SEQUENCE AAPYENLMVP SPSMGRDIPV AFLAGGPHAV YLLDAFNAGP DVSNWVTAGN DATA SEQUENCE AMNTLAGKGI SVVAPAGGAY SMYTNWEQDG SKQWDTFLSA ELPDWLAANR DATA SEQUENCE GLAPGGHAAV GAAQGGYGAM ALAAFHPDRF GFAGSMSGFL YPSNTTTNGA DATA SEQUENCE IAAGMQQFGG VDTNGMWGAP QLGRWKWHDP WVHASLLAQN NTRVWVWSPT DATA SEQUENCE NPGASDPAAM IGQAAEAMGN SRMFYNQYRS VGGHNGHFDF PASGDNGWGS DATA SEQUENCE WAPQLGAMSG DIVGAIR 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 33 A HA 0.000 nan 4.320 nan 0.000 0.244 33 A C 0.000 177.597 177.584 0.021 0.000 1.274 33 A CA 0.000 52.048 52.037 0.019 0.000 0.836 33 A CB 0.000 19.019 19.000 0.031 0.000 0.831 34 A N 0.334 123.178 122.820 0.040 0.000 2.518 34 A HA 0.640 4.964 4.320 0.006 0.000 0.295 34 A C -3.206 174.417 177.584 0.067 0.000 1.052 34 A CA -0.758 51.303 52.037 0.040 0.000 0.824 34 A CB 0.003 19.024 19.000 0.036 0.000 1.325 34 A HN 0.229 nan 8.150 nan 0.000 0.394 35 P HA 0.456 nan 4.420 nan 0.000 0.266 35 P C -0.922 176.409 177.300 0.052 0.000 1.195 35 P CA 0.557 63.641 63.100 -0.026 0.000 0.768 35 P CB -0.037 31.640 31.700 -0.039 0.000 0.838 36 Y N -2.073 118.210 120.300 -0.028 0.000 2.588 36 Y HA 0.513 5.067 4.550 0.006 0.000 0.343 36 Y C -0.507 175.400 175.900 0.012 0.000 1.065 36 Y CA -1.485 56.593 58.100 -0.038 0.000 1.038 36 Y CB 1.159 39.589 38.460 -0.050 0.000 1.297 36 Y HN 0.245 nan 8.280 nan 0.000 0.467 37 E N 2.077 122.405 120.200 0.212 0.000 2.290 37 E HA 0.123 4.477 4.350 0.006 0.000 0.277 37 E C -0.812 175.941 176.600 0.256 0.000 1.035 37 E CA -0.404 56.112 56.400 0.194 0.000 0.873 37 E CB 0.503 30.403 29.700 0.333 0.000 1.029 37 E HN 0.504 nan 8.360 nan 0.000 0.419 38 N N 4.488 123.244 118.700 0.094 0.000 3.034 38 N HA 0.122 4.866 4.740 0.006 0.000 0.265 38 N C -0.253 175.307 175.510 0.083 0.000 1.166 38 N CA 0.023 53.142 53.050 0.115 0.000 1.081 38 N CB 0.314 38.815 38.487 0.024 0.000 1.378 38 N HN 0.273 nan 8.380 nan 0.000 0.520 39 L N 1.074 122.353 121.223 0.093 0.000 2.467 39 L HA 0.230 4.574 4.340 0.006 0.000 0.270 39 L C 0.817 177.634 176.870 -0.088 0.000 1.205 39 L CA 0.211 55.041 54.840 -0.017 0.000 0.828 39 L CB 0.413 42.400 42.059 -0.121 0.000 1.101 39 L HN 0.158 nan 8.230 nan 0.000 0.479 40 M N 3.418 122.930 119.600 -0.146 0.000 2.016 40 M HA 0.271 4.754 4.480 0.006 0.000 0.315 40 M C -0.887 175.227 176.300 -0.311 0.000 0.930 40 M CA -0.473 54.729 55.300 -0.164 0.000 0.899 40 M CB 1.057 33.605 32.600 -0.086 0.000 1.401 40 M HN 0.166 nan 8.290 nan 0.000 0.386 41 V N 5.513 125.168 119.914 -0.431 0.000 2.408 41 V HA 0.279 4.402 4.120 0.006 0.000 0.267 41 V C -1.984 173.915 176.094 -0.325 0.000 1.047 41 V CA -1.463 60.429 62.300 -0.681 0.000 0.937 41 V CB 0.865 32.293 31.823 -0.658 0.000 0.999 41 V HN 0.507 nan 8.190 nan 0.000 0.472 42 P HA 0.062 nan 4.420 nan 0.000 0.265 42 P C -0.306 176.978 177.300 -0.026 0.000 1.193 42 P CA 0.256 63.299 63.100 -0.096 0.000 0.765 42 P CB 0.565 32.266 31.700 0.001 0.000 0.823 43 S N 3.975 119.610 115.700 -0.108 0.000 2.532 43 S HA 0.399 4.873 4.470 0.006 0.000 0.256 43 S C -1.748 172.811 174.600 -0.069 0.000 1.298 43 S CA -1.898 56.254 58.200 -0.081 0.000 1.166 43 S CB 0.119 63.069 63.200 -0.417 0.000 1.022 43 S HN 0.144 nan 8.310 nan 0.000 0.480 44 P HA -0.099 nan 4.420 nan 0.000 0.216 44 P C 1.346 178.637 177.300 -0.014 0.000 1.150 44 P CA 1.149 64.249 63.100 -0.000 0.000 0.843 44 P CB 0.151 31.870 31.700 0.032 0.000 0.787 45 S N -1.535 114.162 115.700 -0.005 0.000 2.402 45 S HA -0.024 4.450 4.470 0.006 0.000 0.229 45 S C 1.728 176.292 174.600 -0.059 0.000 1.021 45 S CA 1.142 59.339 58.200 -0.007 0.000 0.974 45 S CB -0.639 62.579 63.200 0.031 0.000 0.800 45 S HN 0.198 nan 8.310 nan 0.000 0.484 46 M N 0.000 119.518 119.600 -0.138 0.000 2.465 46 M HA 0.195 4.678 4.480 0.006 0.000 0.249 46 M C 1.353 177.562 176.300 -0.151 0.000 1.130 46 M CA 0.375 55.559 55.300 -0.194 0.000 1.067 46 M CB 0.291 32.669 32.600 -0.371 0.000 1.394 46 M HN 0.440 nan 8.290 nan 0.000 0.483 47 G N 3.133 111.863 108.800 -0.116 0.000 2.176 47 G HA2 -0.277 3.687 3.960 0.006 0.000 0.252 47 G HA3 -0.277 3.687 3.960 0.006 0.000 0.252 47 G C 0.015 174.855 174.900 -0.101 0.000 1.024 47 G CA 0.734 45.782 45.100 -0.086 0.000 0.755 47 G HN 0.592 nan 8.290 nan 0.000 0.507 48 R N -1.744 118.670 120.500 -0.144 0.000 2.733 48 R HA 0.601 4.944 4.340 0.006 0.000 0.272 48 R C -1.834 174.354 176.300 -0.187 0.000 1.029 48 R CA -1.054 54.960 56.100 -0.144 0.000 0.888 48 R CB 0.567 30.781 30.300 -0.143 0.000 1.251 48 R HN -0.058 nan 8.270 nan 0.000 0.464 49 D N 1.213 121.519 120.400 -0.157 0.000 2.304 49 D HA 0.305 4.949 4.640 0.006 0.000 0.250 49 D C -0.089 176.079 176.300 -0.220 0.000 1.107 49 D CA -0.065 53.827 54.000 -0.180 0.000 0.885 49 D CB 0.952 41.678 40.800 -0.124 0.000 1.192 49 D HN 0.295 nan 8.370 nan 0.000 0.436 50 I N 3.395 123.791 120.570 -0.290 0.000 2.354 50 I HA 0.239 4.413 4.170 0.006 0.000 0.292 50 I C -2.265 173.781 176.117 -0.118 0.000 0.989 50 I CA -2.761 58.373 61.300 -0.276 0.000 1.188 50 I CB 1.025 38.658 38.000 -0.611 0.000 1.342 50 I HN -0.061 nan 8.210 nan 0.000 0.457 51 P HA 0.160 nan 4.420 nan 0.000 0.271 51 P C -0.630 176.701 177.300 0.053 0.000 1.226 51 P CA 0.003 63.108 63.100 0.008 0.000 0.765 51 P CB 0.666 32.388 31.700 0.036 0.000 0.835 52 V N 3.255 123.192 119.914 0.039 0.000 2.447 52 V HA 0.507 4.630 4.120 0.006 0.000 0.292 52 V C 0.224 176.386 176.094 0.114 0.000 1.021 52 V CA -1.078 61.256 62.300 0.058 0.000 0.850 52 V CB 1.529 33.346 31.823 -0.010 0.000 1.005 52 V HN 0.604 nan 8.190 nan 0.000 0.426 53 A N 5.175 128.068 122.820 0.121 0.000 2.454 53 A HA 0.667 4.991 4.320 0.006 0.000 0.260 53 A C -0.879 176.799 177.584 0.157 0.000 1.106 53 A CA 0.204 52.334 52.037 0.154 0.000 0.780 53 A CB -0.094 18.818 19.000 -0.147 0.000 1.044 53 A HN 0.910 nan 8.150 nan 0.000 0.498 54 F N 3.583 123.595 119.950 0.104 0.000 2.579 54 F HA 0.540 5.071 4.527 0.007 0.000 0.325 54 F C -1.399 174.464 175.800 0.106 0.000 1.162 54 F CA -1.348 56.687 58.000 0.059 0.000 0.946 54 F CB 1.645 40.694 39.000 0.081 0.000 1.211 54 F HN 0.419 nan 8.300 nan 0.000 0.447 55 L N 6.586 127.491 121.223 -0.530 0.000 2.276 55 L HA 0.805 5.149 4.340 0.006 0.000 0.286 55 L C -0.344 176.011 176.870 -0.858 0.000 1.024 55 L CA -0.450 54.063 54.840 -0.545 0.000 0.826 55 L CB 0.865 42.776 42.059 -0.247 0.000 1.211 55 L HN 0.745 nan 8.230 nan 0.000 0.422 56 A N 3.465 125.719 122.820 -0.944 0.000 2.488 56 A HA 0.557 4.881 4.320 0.006 0.000 0.249 56 A C 0.922 178.365 177.584 -0.235 0.000 1.083 56 A CA 0.462 52.159 52.037 -0.567 0.000 0.768 56 A CB 0.098 18.955 19.000 -0.239 0.000 1.017 56 A HN 1.082 nan 8.150 nan 0.000 0.496 57 G N 0.808 109.538 108.800 -0.117 0.000 3.941 57 G HA2 0.572 4.536 3.960 0.006 0.000 0.222 57 G HA3 0.572 4.536 3.960 0.006 0.000 0.222 57 G C 0.317 175.208 174.900 -0.015 0.000 1.118 57 G CA 0.764 45.826 45.100 -0.063 0.000 0.880 57 G HN 1.999 nan 8.290 nan 0.000 0.546 58 G N -0.212 108.598 108.800 0.017 0.000 2.352 58 G HA2 0.406 4.370 3.960 0.006 0.000 0.302 58 G HA3 0.406 4.370 3.960 0.006 0.000 0.302 58 G C -2.368 172.551 174.900 0.032 0.000 1.370 58 G CA 0.060 45.172 45.100 0.021 0.000 0.918 58 G HN -0.108 nan 8.290 nan 0.000 0.610 59 P HA -0.002 nan 4.420 nan 0.000 0.222 59 P C 0.238 177.409 177.300 -0.215 0.000 1.147 59 P CA 1.027 64.031 63.100 -0.160 0.000 0.790 59 P CB 0.010 31.524 31.700 -0.310 0.000 0.780 60 H N -0.184 118.928 119.070 0.069 0.000 2.472 60 H HA 0.641 5.201 4.556 0.006 0.000 0.338 60 H C -0.044 175.413 175.328 0.215 0.000 1.133 60 H CA -0.785 55.310 56.048 0.079 0.000 1.216 60 H CB 1.940 31.655 29.762 -0.079 0.000 1.497 60 H HN 0.012 nan 8.280 nan 0.000 0.500 61 A N 2.132 125.300 122.820 0.580 0.000 2.423 61 A HA 0.501 4.825 4.320 0.006 0.000 0.304 61 A C -0.835 176.934 177.584 0.308 0.000 1.104 61 A CA -0.728 51.541 52.037 0.387 0.000 0.757 61 A CB 1.902 21.153 19.000 0.419 0.000 1.313 61 A HN 0.447 nan 8.150 nan 0.000 0.423 62 V N 1.926 121.948 119.914 0.179 0.000 2.370 62 V HA 0.561 4.685 4.120 0.006 0.000 0.283 62 V C -1.624 174.594 176.094 0.207 0.000 1.023 62 V CA -0.526 61.835 62.300 0.102 0.000 0.857 62 V CB 0.745 32.497 31.823 -0.118 0.000 0.985 62 V HN 0.665 nan 8.190 nan 0.000 0.443 63 Y N 6.694 126.968 120.300 -0.043 0.000 2.365 63 Y HA 0.505 5.059 4.550 0.006 0.000 0.340 63 Y C 0.299 176.058 175.900 -0.236 0.000 1.016 63 Y CA -0.990 57.055 58.100 -0.092 0.000 1.196 63 Y CB 1.093 39.531 38.460 -0.037 0.000 1.167 63 Y HN 0.469 nan 8.280 nan 0.000 0.509 64 L N 5.720 126.835 121.223 -0.180 0.000 2.287 64 L HA 0.490 4.834 4.340 0.006 0.000 0.287 64 L C -0.705 176.041 176.870 -0.205 0.000 1.022 64 L CA -0.466 54.118 54.840 -0.427 0.000 0.814 64 L CB 1.015 42.640 42.059 -0.722 0.000 1.217 64 L HN 0.404 nan 8.230 nan 0.000 0.420 65 L N 2.763 123.905 121.223 -0.135 0.000 2.313 65 L HA 0.437 4.781 4.340 0.006 0.000 0.283 65 L C -0.065 176.963 176.870 0.262 0.000 1.013 65 L CA -0.720 54.004 54.840 -0.193 0.000 0.816 65 L CB 1.917 43.610 42.059 -0.609 0.000 1.236 65 L HN 0.519 nan 8.230 nan 0.000 0.419 66 D N 1.395 121.985 120.400 0.316 0.000 2.371 66 D HA 0.350 4.993 4.640 0.006 0.000 0.242 66 D C 0.105 176.470 176.300 0.109 0.000 1.218 66 D CA 0.096 54.274 54.000 0.297 0.000 0.945 66 D CB 1.628 42.572 40.800 0.240 0.000 1.137 66 D HN 0.607 nan 8.370 nan 0.000 0.464 67 A N 1.122 123.939 122.820 -0.005 0.000 2.267 67 A HA 0.175 4.499 4.320 0.006 0.000 0.271 67 A C 1.233 178.718 177.584 -0.165 0.000 1.131 67 A CA -0.156 51.805 52.037 -0.127 0.000 0.818 67 A CB -0.197 18.793 19.000 -0.018 0.000 1.118 67 A HN 0.624 nan 8.150 nan 0.000 0.501 68 F N 0.356 120.203 119.950 -0.171 0.000 2.126 68 F HA -0.168 4.362 4.527 0.006 0.000 0.299 68 F C 1.738 177.058 175.800 -0.799 0.000 1.096 68 F CA 1.932 59.683 58.000 -0.415 0.000 1.255 68 F CB -0.172 38.669 39.000 -0.264 0.000 0.997 68 F HN 0.633 nan 8.300 nan 0.000 0.479 69 N N 0.924 119.455 118.700 -0.281 0.000 3.303 69 N HA 0.228 4.972 4.740 0.006 0.000 0.304 69 N C -0.432 175.016 175.510 -0.102 0.000 1.302 69 N CA 0.133 53.030 53.050 -0.255 0.000 1.213 69 N CB -0.533 37.974 38.487 0.033 0.000 1.481 69 N HN 0.066 nan 8.380 nan 0.000 0.546 70 A N 0.070 122.781 122.820 -0.182 0.000 2.462 70 A HA 0.551 4.875 4.320 0.006 0.000 0.243 70 A C 1.020 178.592 177.584 -0.020 0.000 1.076 70 A CA -0.211 51.788 52.037 -0.064 0.000 0.773 70 A CB -0.157 18.770 19.000 -0.121 0.000 1.010 70 A HN 0.531 nan 8.150 nan 0.000 0.493 71 G N 2.437 111.246 108.800 0.016 0.000 2.254 71 G HA2 0.369 4.333 3.960 0.006 0.000 0.253 71 G HA3 0.369 4.333 3.960 0.006 0.000 0.253 71 G C -1.470 173.446 174.900 0.028 0.000 1.246 71 G CA -0.572 44.538 45.100 0.017 0.000 0.946 71 G HN 0.514 nan 8.290 nan 0.000 0.474 72 P HA -0.033 nan 4.420 nan 0.000 0.217 72 P C 0.866 178.193 177.300 0.045 0.000 1.151 72 P CA 1.083 64.206 63.100 0.038 0.000 0.828 72 P CB 0.498 32.218 31.700 0.033 0.000 0.788 73 D N -1.772 118.651 120.400 0.039 0.000 2.514 73 D HA 0.106 4.750 4.640 0.006 0.000 0.249 73 D C 0.239 176.573 176.300 0.056 0.000 1.036 73 D CA 0.604 54.628 54.000 0.041 0.000 0.911 73 D CB 0.879 41.696 40.800 0.030 0.000 1.145 73 D HN -0.015 nan 8.370 nan 0.000 0.495 74 V N 1.080 121.025 119.914 0.051 0.000 2.577 74 V HA 0.222 4.346 4.120 0.006 0.000 0.303 74 V C 0.038 176.154 176.094 0.037 0.000 1.042 74 V CA -1.005 61.331 62.300 0.061 0.000 0.872 74 V CB 2.070 33.932 31.823 0.066 0.000 0.998 74 V HN -0.027 nan 8.190 nan 0.000 0.423 75 S N 3.398 119.128 115.700 0.050 0.000 2.552 75 S HA 0.042 4.516 4.470 0.006 0.000 0.289 75 S C 1.318 175.903 174.600 -0.024 0.000 1.304 75 S CA -0.230 58.007 58.200 0.060 0.000 1.063 75 S CB 0.246 63.520 63.200 0.123 0.000 0.848 75 S HN 0.750 nan 8.310 nan 0.000 0.499 76 N N 3.317 121.963 118.700 -0.091 0.000 2.443 76 N HA -0.078 4.666 4.740 0.006 0.000 0.184 76 N C 1.097 176.183 175.510 -0.706 0.000 1.037 76 N CA 0.851 53.660 53.050 -0.401 0.000 0.896 76 N CB -0.254 37.993 38.487 -0.399 0.000 0.959 76 N HN 0.783 nan 8.380 nan 0.000 0.442 77 W N 0.835 121.948 121.300 -0.310 0.000 2.374 77 W HA -0.111 4.552 4.660 0.006 0.000 0.288 77 W C 2.092 178.465 176.519 -0.242 0.000 1.218 77 W CA 0.421 57.631 57.345 -0.225 0.000 1.245 77 W CB -0.163 29.282 29.460 -0.025 0.000 1.126 77 W HN -0.155 nan 8.180 nan 0.000 0.545 78 V N -0.091 119.819 119.914 -0.006 0.000 2.323 78 V HA -0.270 3.854 4.120 0.006 0.000 0.244 78 V C 2.334 178.365 176.094 -0.106 0.000 1.041 78 V CA 2.416 64.666 62.300 -0.082 0.000 1.025 78 V CB -1.354 30.394 31.823 -0.126 0.000 0.656 78 V HN 0.319 nan 8.190 nan 0.000 0.451 79 T N -1.088 113.365 114.554 -0.169 0.000 2.781 79 T HA 0.091 4.444 4.350 0.006 0.000 0.252 79 T C 1.840 176.386 174.700 -0.257 0.000 1.039 79 T CA 1.142 63.138 62.100 -0.173 0.000 1.147 79 T CB -0.347 68.426 68.868 -0.159 0.000 0.865 79 T HN 0.396 nan 8.240 nan 0.000 0.423 80 A N 0.962 123.487 122.820 -0.491 0.000 2.095 80 A HA 0.575 4.899 4.320 0.006 0.000 0.212 80 A C 2.382 179.664 177.584 -0.504 0.000 1.162 80 A CA 0.757 52.441 52.037 -0.589 0.000 0.753 80 A CB -0.759 17.627 19.000 -1.024 0.000 0.840 80 A HN 0.602 nan 8.150 nan 0.000 0.468 81 G N -1.009 107.470 108.800 -0.535 0.000 2.939 81 G HA2 0.042 4.005 3.960 0.006 0.000 0.210 81 G HA3 0.042 4.005 3.960 0.006 0.000 0.210 81 G C 0.539 175.531 174.900 0.154 0.000 1.160 81 G CA 0.426 45.472 45.100 -0.090 0.000 0.770 81 G HN 0.600 nan 8.290 nan 0.000 0.543 82 N N -0.600 118.113 118.700 0.021 0.000 2.721 82 N HA -0.275 4.469 4.740 0.006 0.000 0.249 82 N C 1.503 177.046 175.510 0.056 0.000 1.072 82 N CA 0.236 53.305 53.050 0.031 0.000 0.710 82 N CB -0.712 37.794 38.487 0.032 0.000 0.993 82 N HN 0.383 nan 8.380 nan 0.000 0.547 83 A N 0.323 123.188 122.820 0.075 0.000 1.898 83 A HA -0.108 4.216 4.320 0.006 0.000 0.216 83 A C 2.218 179.766 177.584 -0.060 0.000 1.181 83 A CA 1.158 53.213 52.037 0.031 0.000 0.620 83 A CB -0.131 18.885 19.000 0.027 0.000 0.819 83 A HN 0.419 nan 8.150 nan 0.000 0.442 84 M N -0.376 119.174 119.600 -0.083 0.000 2.175 84 M HA -0.087 4.397 4.480 0.006 0.000 0.264 84 M C 1.832 178.099 176.300 -0.054 0.000 1.063 84 M CA 1.544 56.786 55.300 -0.097 0.000 1.119 84 M CB -1.770 30.765 32.600 -0.109 0.000 1.377 84 M HN 0.625 nan 8.290 nan 0.000 0.415 85 N N -0.073 118.608 118.700 -0.031 0.000 2.142 85 N HA -0.105 4.639 4.740 0.006 0.000 0.186 85 N C 1.468 176.960 175.510 -0.030 0.000 1.023 85 N CA 1.804 54.841 53.050 -0.022 0.000 0.852 85 N CB 0.146 38.628 38.487 -0.009 0.000 0.998 85 N HN 0.219 nan 8.380 nan 0.000 0.424 86 T N -0.009 114.527 114.554 -0.031 0.000 2.821 86 T HA 0.008 4.362 4.350 0.006 0.000 0.267 86 T C 1.467 176.124 174.700 -0.071 0.000 1.046 86 T CA 0.883 62.958 62.100 -0.041 0.000 1.139 86 T CB -0.023 68.829 68.868 -0.026 0.000 0.871 86 T HN 0.189 nan 8.240 nan 0.000 0.454 87 L N 0.058 121.229 121.223 -0.087 0.000 2.664 87 L HA 0.431 4.774 4.340 0.006 0.000 0.233 87 L C 1.176 177.989 176.870 -0.094 0.000 1.113 87 L CA -0.493 54.280 54.840 -0.110 0.000 0.896 87 L CB -0.183 41.790 42.059 -0.144 0.000 1.163 87 L HN 0.083 nan 8.230 nan 0.000 0.497 88 A N 0.288 123.062 122.820 -0.077 0.000 2.483 88 A HA 0.413 4.736 4.320 0.006 0.000 0.238 88 A C 1.427 178.976 177.584 -0.059 0.000 1.070 88 A CA 0.681 52.677 52.037 -0.068 0.000 0.770 88 A CB -0.177 18.792 19.000 -0.052 0.000 1.008 88 A HN 0.541 nan 8.150 nan 0.000 0.497 89 G N 1.118 109.884 108.800 -0.056 0.000 2.160 89 G HA2 -0.259 3.705 3.960 0.006 0.000 0.251 89 G HA3 -0.259 3.705 3.960 0.006 0.000 0.251 89 G C 0.517 175.390 174.900 -0.046 0.000 1.008 89 G CA 0.885 45.958 45.100 -0.046 0.000 0.724 89 G HN 0.835 nan 8.290 nan 0.000 0.514 90 K N -0.523 119.844 120.400 -0.056 0.000 2.358 90 K HA 0.432 4.755 4.320 0.006 0.000 0.200 90 K C 1.747 178.316 176.600 -0.050 0.000 1.030 90 K CA 0.344 56.596 56.287 -0.058 0.000 1.097 90 K CB 0.604 33.057 32.500 -0.078 0.000 0.862 90 K HN 1.216 nan 8.250 nan 0.000 0.534 91 G N 2.416 111.191 108.800 -0.041 0.000 2.141 91 G HA2 -0.234 3.729 3.960 0.006 0.000 0.242 91 G HA3 -0.234 3.729 3.960 0.006 0.000 0.242 91 G C 0.072 174.965 174.900 -0.012 0.000 0.982 91 G CA 0.410 45.495 45.100 -0.025 0.000 0.662 91 G HN 0.402 nan 8.290 nan 0.000 0.527 92 I N -2.511 118.045 120.570 -0.024 0.000 2.785 92 I HA 0.854 5.027 4.170 0.006 0.000 0.302 92 I C 0.191 176.303 176.117 -0.007 0.000 1.069 92 I CA -1.199 60.104 61.300 0.004 0.000 1.045 92 I CB 2.048 40.038 38.000 -0.017 0.000 1.236 92 I HN -0.044 nan 8.210 nan 0.000 0.429 93 S N 2.516 118.246 115.700 0.051 0.000 2.603 93 S HA 0.554 5.027 4.470 0.006 0.000 0.268 93 S C -0.204 174.411 174.600 0.025 0.000 1.317 93 S CA -0.571 57.649 58.200 0.033 0.000 1.012 93 S CB 1.631 64.962 63.200 0.217 0.000 0.926 93 S HN 0.445 nan 8.310 nan 0.000 0.539 94 V N 2.407 122.293 119.914 -0.046 0.000 2.540 94 V HA 0.536 4.660 4.120 0.006 0.000 0.302 94 V C -0.688 175.419 176.094 0.021 0.000 1.035 94 V CA -0.584 61.684 62.300 -0.053 0.000 0.873 94 V CB 1.662 33.400 31.823 -0.142 0.000 0.992 94 V HN 0.623 nan 8.190 nan 0.000 0.428 95 V N 3.643 123.558 119.914 0.001 0.000 2.482 95 V HA 0.798 4.922 4.120 0.006 0.000 0.295 95 V C -0.003 176.005 176.094 -0.143 0.000 1.026 95 V CA -0.376 61.890 62.300 -0.056 0.000 0.856 95 V CB 1.795 33.451 31.823 -0.280 0.000 1.001 95 V HN 0.997 nan 8.190 nan 0.000 0.424 96 A N 7.224 129.991 122.820 -0.089 0.000 2.646 96 A HA 0.806 5.129 4.320 0.006 0.000 0.312 96 A C -2.844 174.754 177.584 0.024 0.000 1.245 96 A CA -1.465 50.542 52.037 -0.050 0.000 0.755 96 A CB 0.988 19.965 19.000 -0.040 0.000 1.132 96 A HN 0.526 nan 8.150 nan 0.000 0.458 97 P HA 0.432 nan 4.420 nan 0.000 0.276 97 P C -0.037 177.389 177.300 0.209 0.000 1.230 97 P CA 0.206 63.429 63.100 0.204 0.000 0.776 97 P CB 1.586 33.544 31.700 0.429 0.000 0.888 98 A N 2.092 125.037 122.820 0.209 0.000 2.281 98 A HA 0.727 5.051 4.320 0.006 0.000 0.329 98 A C 1.062 178.785 177.584 0.232 0.000 1.122 98 A CA -0.138 51.999 52.037 0.166 0.000 0.850 98 A CB 0.238 19.304 19.000 0.110 0.000 1.207 98 A HN 0.760 nan 8.150 nan 0.000 0.495 99 G N -1.011 107.875 108.800 0.144 0.000 2.157 99 G HA2 -0.027 3.936 3.960 0.006 0.000 0.239 99 G HA3 -0.027 3.936 3.960 0.006 0.000 0.239 99 G C 0.836 175.836 174.900 0.168 0.000 0.982 99 G CA 0.507 45.707 45.100 0.166 0.000 0.650 99 G HN 1.905 nan 8.290 nan 0.000 0.527 100 G N 0.168 108.886 108.800 -0.136 0.000 3.591 100 G HA2 0.644 4.608 3.960 0.006 0.000 0.282 100 G HA3 0.644 4.608 3.960 0.006 0.000 0.282 100 G C 0.741 175.241 174.900 -0.666 0.000 1.238 100 G CA 1.086 45.754 45.100 -0.720 0.000 0.993 100 G HN 1.561 nan 8.290 nan 0.000 0.542 101 A N -0.020 122.604 122.820 -0.327 0.000 2.498 101 A HA 0.458 4.782 4.320 0.006 0.000 0.239 101 A C 0.381 177.815 177.584 -0.251 0.000 1.068 101 A CA -0.205 51.610 52.037 -0.370 0.000 0.766 101 A CB -0.356 18.514 19.000 -0.218 0.000 1.003 101 A HN 0.934 nan 8.150 nan 0.000 0.497 102 Y N 1.014 121.280 120.300 -0.055 0.000 3.037 102 Y HA -0.290 4.264 4.550 0.006 0.000 0.204 102 Y C 1.467 177.380 175.900 0.021 0.000 1.275 102 Y CA 0.864 59.017 58.100 0.088 0.000 1.066 102 Y CB -2.064 36.446 38.460 0.083 0.000 1.305 102 Y HN 0.950 nan 8.280 nan 0.000 0.499 103 S N -2.623 113.045 115.700 -0.054 0.000 2.649 103 S HA 0.166 4.639 4.470 0.006 0.000 0.246 103 S C 0.917 175.580 174.600 0.106 0.000 1.057 103 S CA 0.283 58.509 58.200 0.043 0.000 1.051 103 S CB 0.412 63.416 63.200 -0.327 0.000 1.018 103 S HN 0.369 nan 8.310 nan 0.000 0.569 104 M N 0.194 119.690 119.600 -0.174 0.000 2.763 104 M HA -0.248 4.236 4.480 0.006 0.000 0.178 104 M C -0.520 175.903 176.300 0.205 0.000 0.620 104 M CA 0.802 56.036 55.300 -0.110 0.000 0.594 104 M CB -2.948 29.470 32.600 -0.305 0.000 2.167 104 M HN 0.677 nan 8.290 nan 0.000 0.512 105 Y N -1.204 119.120 120.300 0.040 0.000 3.054 105 Y HA -0.240 4.313 4.550 0.006 0.000 0.210 105 Y C 0.977 177.150 175.900 0.455 0.000 1.212 105 Y CA 1.255 59.429 58.100 0.122 0.000 1.118 105 Y CB -1.533 36.944 38.460 0.027 0.000 1.292 105 Y HN 0.544 nan 8.280 nan 0.000 0.533 106 T N -0.396 114.527 114.554 0.614 0.000 2.888 106 T HA 0.509 4.863 4.350 0.006 0.000 0.288 106 T C -0.213 174.874 174.700 0.646 0.000 1.063 106 T CA -0.996 61.492 62.100 0.646 0.000 1.010 106 T CB 0.912 70.166 68.868 0.643 0.000 1.214 106 T HN 0.146 nan 8.240 nan 0.000 0.533 107 N N 1.538 120.575 118.700 0.560 0.000 2.458 107 N HA 0.289 5.033 4.740 0.006 0.000 0.270 107 N C -1.245 174.537 175.510 0.454 0.000 1.102 107 N CA -0.168 53.173 53.050 0.485 0.000 0.967 107 N CB 0.307 39.030 38.487 0.393 0.000 1.078 107 N HN 0.468 nan 8.380 nan 0.000 0.471 108 W N 0.822 122.198 121.300 0.126 0.000 2.417 108 W HA 0.289 4.952 4.660 0.006 0.000 0.317 108 W C 1.528 178.097 176.519 0.083 0.000 1.121 108 W CA -0.694 56.677 57.345 0.043 0.000 1.208 108 W CB 0.591 30.047 29.460 -0.006 0.000 1.253 108 W HN 0.586 nan 8.180 nan 0.000 0.533 109 E N 1.026 121.362 120.200 0.226 0.000 2.150 109 E HA -0.183 4.170 4.350 0.006 0.000 0.193 109 E C 1.129 177.838 176.600 0.181 0.000 0.985 109 E CA 0.996 57.509 56.400 0.188 0.000 0.814 109 E CB 0.306 30.087 29.700 0.135 0.000 0.752 109 E HN 0.372 nan 8.360 nan 0.000 0.466 110 Q N 0.124 120.054 119.800 0.217 0.000 2.112 110 Q HA 0.123 4.467 4.340 0.006 0.000 0.222 110 Q C -0.774 175.334 176.000 0.179 0.000 0.798 110 Q CA 0.123 56.031 55.803 0.176 0.000 1.060 110 Q CB 1.220 30.049 28.738 0.152 0.000 1.184 110 Q HN 0.002 nan 8.270 nan 0.000 0.475 111 D N -0.465 120.064 120.400 0.215 0.000 2.402 111 D HA 0.289 4.933 4.640 0.006 0.000 0.252 111 D C 0.872 177.199 176.300 0.044 0.000 1.294 111 D CA -0.349 53.696 54.000 0.075 0.000 0.948 111 D CB 1.208 41.958 40.800 -0.083 0.000 1.202 111 D HN 0.139 nan 8.370 nan 0.000 0.561 112 G N 1.535 110.345 108.800 0.016 0.000 2.471 112 G HA2 -0.177 3.787 3.960 0.006 0.000 0.219 112 G HA3 -0.177 3.787 3.960 0.006 0.000 0.219 112 G C 1.269 176.135 174.900 -0.057 0.000 1.125 112 G CA 0.948 46.050 45.100 0.002 0.000 0.775 112 G HN 0.494 nan 8.290 nan 0.000 0.548 113 S N -0.735 114.907 115.700 -0.097 0.000 2.603 113 S HA 0.199 4.672 4.470 0.006 0.000 0.220 113 S C 0.866 175.355 174.600 -0.184 0.000 0.967 113 S CA 0.089 58.202 58.200 -0.145 0.000 0.920 113 S CB 0.151 63.272 63.200 -0.131 0.000 0.773 113 S HN 0.255 nan 8.310 nan 0.000 0.529 114 K N 1.821 122.119 120.400 -0.170 0.000 2.540 114 K HA 0.313 4.636 4.320 0.006 0.000 0.218 114 K C -0.810 175.841 176.600 0.085 0.000 1.017 114 K CA -0.204 56.020 56.287 -0.104 0.000 1.029 114 K CB 0.948 33.140 32.500 -0.513 0.000 1.348 114 K HN 0.117 nan 8.250 nan 0.000 0.508 115 Q N 1.270 121.037 119.800 -0.054 0.000 2.831 115 Q HA 0.093 4.437 4.340 0.006 0.000 0.366 115 Q C -0.101 175.955 176.000 0.094 0.000 0.899 115 Q CA -0.128 55.727 55.803 0.088 0.000 0.987 115 Q CB 0.304 29.064 28.738 0.036 0.000 1.382 115 Q HN 0.612 nan 8.270 nan 0.000 0.403 116 W N 0.103 121.577 121.300 0.289 0.000 2.518 116 W HA -0.061 4.603 4.660 0.006 0.000 0.273 116 W C 1.653 178.405 176.519 0.387 0.000 1.247 116 W CA 0.702 58.268 57.345 0.369 0.000 1.288 116 W CB 0.411 30.113 29.460 0.404 0.000 1.107 116 W HN 0.435 nan 8.180 nan 0.000 0.586 117 D N -0.718 120.017 120.400 0.559 0.000 2.117 117 D HA -0.161 4.482 4.640 0.006 0.000 0.198 117 D C 2.043 178.529 176.300 0.310 0.000 0.982 117 D CA 1.913 56.187 54.000 0.456 0.000 0.828 117 D CB -0.024 41.069 40.800 0.488 0.000 0.967 117 D HN -0.141 nan 8.370 nan 0.000 0.464 118 T N -0.505 114.215 114.554 0.276 0.000 2.777 118 T HA -0.119 4.235 4.350 0.006 0.000 0.266 118 T C 1.534 176.340 174.700 0.177 0.000 1.040 118 T CA 0.874 63.085 62.100 0.185 0.000 1.141 118 T CB -0.482 68.485 68.868 0.165 0.000 0.868 118 T HN 0.186 nan 8.240 nan 0.000 0.444 119 F N 1.720 121.706 119.950 0.061 0.000 2.075 119 F HA 0.039 4.570 4.527 0.006 0.000 0.297 119 F C 1.875 177.758 175.800 0.140 0.000 1.113 119 F CA 1.161 59.173 58.000 0.019 0.000 1.218 119 F CB -0.489 38.416 39.000 -0.157 0.000 0.984 119 F HN 0.038 nan 8.300 nan 0.000 0.472 120 L N -0.291 121.051 121.223 0.198 0.000 2.156 120 L HA -0.110 4.233 4.340 0.006 0.000 0.208 120 L C 2.445 179.457 176.870 0.238 0.000 1.095 120 L CA 1.297 56.271 54.840 0.223 0.000 0.770 120 L CB -0.752 41.553 42.059 0.410 0.000 0.914 120 L HN 0.331 nan 8.230 nan 0.000 0.439 121 S N -1.472 114.288 115.700 0.100 0.000 2.517 121 S HA 0.284 4.758 4.470 0.006 0.000 0.214 121 S C 1.244 175.762 174.600 -0.136 0.000 0.991 121 S CA 0.290 58.446 58.200 -0.073 0.000 0.906 121 S CB 0.694 63.513 63.200 -0.635 0.000 0.789 121 S HN 0.294 nan 8.310 nan 0.000 0.513 122 A N 1.576 124.352 122.820 -0.074 0.000 1.803 122 A HA 0.418 4.742 4.320 0.006 0.000 0.202 122 A C 1.667 179.225 177.584 -0.044 0.000 1.802 122 A CA 0.367 52.374 52.037 -0.049 0.000 1.096 122 A CB -0.399 18.596 19.000 -0.008 0.000 1.046 122 A HN 0.314 nan 8.150 nan 0.000 0.568 123 E N 0.014 120.186 120.200 -0.046 0.000 2.077 123 E HA -0.171 4.183 4.350 0.006 0.000 0.193 123 E C 1.890 178.421 176.600 -0.115 0.000 0.989 123 E CA 1.474 57.865 56.400 -0.016 0.000 0.800 123 E CB -0.139 29.633 29.700 0.121 0.000 0.746 123 E HN 0.413 nan 8.360 nan 0.000 0.452 124 L N 1.566 122.519 121.223 -0.450 0.000 2.023 124 L HA -0.055 4.289 4.340 0.006 0.000 0.205 124 L C -1.010 175.803 176.870 -0.095 0.000 1.073 124 L CA 1.802 56.362 54.840 -0.467 0.000 0.745 124 L CB -0.994 40.522 42.059 -0.905 0.000 0.900 124 L HN 0.009 nan 8.230 nan 0.000 0.435 125 P HA -0.131 nan 4.420 nan 0.000 0.218 125 P C 0.709 178.008 177.300 -0.003 0.000 1.149 125 P CA 1.442 64.533 63.100 -0.014 0.000 0.817 125 P CB -0.049 31.588 31.700 -0.104 0.000 0.785 126 D N -1.298 119.106 120.400 0.006 0.000 2.149 126 D HA -0.135 4.508 4.640 0.006 0.000 0.201 126 D C 1.832 178.154 176.300 0.035 0.000 0.972 126 D CA 0.811 54.820 54.000 0.015 0.000 0.835 126 D CB -0.856 39.957 40.800 0.022 0.000 0.966 126 D HN 0.211 nan 8.370 nan 0.000 0.476 127 W N 1.316 122.560 121.300 -0.094 0.000 2.358 127 W HA -0.076 4.588 4.660 0.006 0.000 0.303 127 W C 1.995 178.440 176.519 -0.123 0.000 1.208 127 W CA 0.997 58.286 57.345 -0.092 0.000 1.274 127 W CB -0.244 29.164 29.460 -0.087 0.000 1.138 127 W HN -0.099 nan 8.180 nan 0.000 0.515 128 L N 0.180 121.498 121.223 0.158 0.000 2.156 128 L HA -0.110 4.234 4.340 0.006 0.000 0.208 128 L C 2.641 179.433 176.870 -0.129 0.000 1.095 128 L CA 1.115 55.948 54.840 -0.013 0.000 0.770 128 L CB -1.102 40.944 42.059 -0.022 0.000 0.914 128 L HN 0.066 nan 8.230 nan 0.000 0.439 129 A N -0.088 122.680 122.820 -0.088 0.000 1.929 129 A HA -0.062 4.262 4.320 0.006 0.000 0.216 129 A C 2.453 179.944 177.584 -0.155 0.000 1.176 129 A CA 1.537 53.522 52.037 -0.088 0.000 0.628 129 A CB -0.498 18.474 19.000 -0.046 0.000 0.816 129 A HN 0.367 nan 8.150 nan 0.000 0.444 130 A N -0.807 121.877 122.820 -0.227 0.000 2.021 130 A HA 0.002 4.326 4.320 0.006 0.000 0.216 130 A C 1.779 179.130 177.584 -0.387 0.000 1.163 130 A CA 1.282 53.155 52.037 -0.273 0.000 0.676 130 A CB -0.182 18.656 19.000 -0.271 0.000 0.818 130 A HN 0.542 nan 8.150 nan 0.000 0.453 131 N N -1.780 116.564 118.700 -0.594 0.000 2.317 131 N HA 0.085 4.829 4.740 0.006 0.000 0.199 131 N C 0.600 175.829 175.510 -0.469 0.000 1.145 131 N CA 0.105 52.722 53.050 -0.723 0.000 0.882 131 N CB 0.554 38.090 38.487 -1.585 0.000 1.113 131 N HN 0.185 nan 8.380 nan 0.000 0.486 132 R N 0.066 120.353 120.500 -0.355 0.000 2.572 132 R HA 0.231 4.574 4.340 0.006 0.000 0.370 132 R C 0.503 176.768 176.300 -0.057 0.000 1.005 132 R CA 0.063 56.069 56.100 -0.157 0.000 1.146 132 R CB 0.556 30.727 30.300 -0.214 0.000 1.390 132 R HN 0.189 nan 8.270 nan 0.000 0.553 133 G N 1.830 110.573 108.800 -0.094 0.000 2.168 133 G HA2 -0.270 3.694 3.960 0.006 0.000 0.257 133 G HA3 -0.270 3.694 3.960 0.006 0.000 0.257 133 G C 0.239 175.122 174.900 -0.028 0.000 0.997 133 G CA 0.274 45.341 45.100 -0.054 0.000 0.708 133 G HN 0.170 nan 8.290 nan 0.000 0.520 134 L N 0.068 121.284 121.223 -0.012 0.000 2.453 134 L HA 0.599 4.943 4.340 0.006 0.000 0.261 134 L C 1.386 178.259 176.870 0.004 0.000 1.179 134 L CA -0.266 54.593 54.840 0.031 0.000 0.813 134 L CB 0.658 42.785 42.059 0.113 0.000 1.110 134 L HN 0.335 nan 8.230 nan 0.000 0.466 135 A N 3.175 125.967 122.820 -0.048 0.000 2.466 135 A HA 0.240 4.564 4.320 0.006 0.000 0.238 135 A C -1.345 176.298 177.584 0.098 0.000 1.074 135 A CA -0.888 51.099 52.037 -0.083 0.000 0.774 135 A CB -0.241 18.559 19.000 -0.333 0.000 1.015 135 A HN 0.674 nan 8.150 nan 0.000 0.498 136 P HA 0.026 nan 4.420 nan 0.000 0.217 136 P C 0.807 178.172 177.300 0.108 0.000 1.151 136 P CA 1.823 64.966 63.100 0.073 0.000 0.828 136 P CB 0.201 31.904 31.700 0.005 0.000 0.788 137 G N -2.694 106.089 108.800 -0.030 0.000 3.086 137 G HA2 0.462 4.426 3.960 0.006 0.000 0.282 137 G HA3 0.462 4.426 3.960 0.006 0.000 0.282 137 G C 0.078 174.740 174.900 -0.395 0.000 1.343 137 G CA -0.179 44.829 45.100 -0.154 0.000 0.895 137 G HN 0.167 nan 8.290 nan 0.000 0.557 138 G N -0.853 107.765 108.800 -0.303 0.000 2.176 138 G HA2 -0.213 3.751 3.960 0.006 0.000 0.252 138 G HA3 -0.213 3.751 3.960 0.006 0.000 0.252 138 G C 0.344 174.998 174.900 -0.410 0.000 1.024 138 G CA 0.686 45.569 45.100 -0.361 0.000 0.755 138 G HN 0.792 nan 8.290 nan 0.000 0.507 139 H N -0.334 118.669 119.070 -0.111 0.000 2.497 139 H HA 0.739 5.299 4.556 0.006 0.000 0.348 139 H C 0.611 176.004 175.328 0.107 0.000 1.335 139 H CA 0.273 56.298 56.048 -0.039 0.000 1.395 139 H CB 1.558 31.196 29.762 -0.207 0.000 1.658 139 H HN 0.570 nan 8.280 nan 0.000 0.613 140 A N 0.083 123.067 122.820 0.273 0.000 2.355 140 A HA 0.679 5.003 4.320 0.006 0.000 0.324 140 A C -0.763 176.931 177.584 0.183 0.000 1.117 140 A CA -0.359 51.821 52.037 0.238 0.000 0.785 140 A CB 1.124 20.091 19.000 -0.055 0.000 1.254 140 A HN 0.738 nan 8.150 nan 0.000 0.453 141 A N 1.194 124.046 122.820 0.054 0.000 2.330 141 A HA 0.707 5.031 4.320 0.006 0.000 0.313 141 A C -1.044 176.483 177.584 -0.095 0.000 1.124 141 A CA -0.453 51.471 52.037 -0.189 0.000 0.774 141 A CB 1.189 19.809 19.000 -0.632 0.000 1.198 141 A HN 1.253 nan 8.150 nan 0.000 0.465 142 V N 1.369 121.190 119.914 -0.154 0.000 2.760 142 V HA 0.898 5.021 4.120 0.006 0.000 0.309 142 V C 0.422 176.395 176.094 -0.203 0.000 1.077 142 V CA 0.231 62.431 62.300 -0.167 0.000 0.910 142 V CB 2.054 33.722 31.823 -0.258 0.000 1.008 142 V HN 1.529 nan 8.190 nan 0.000 0.424 143 G N 2.091 110.840 108.800 -0.086 0.000 2.608 143 G HA2 0.823 4.787 3.960 0.006 0.000 0.291 143 G HA3 0.823 4.787 3.960 0.006 0.000 0.291 143 G C -1.505 173.377 174.900 -0.031 0.000 1.425 143 G CA -0.062 45.068 45.100 0.049 0.000 0.787 143 G HN 1.115 nan 8.290 nan 0.000 0.484 144 A N -0.586 122.117 122.820 -0.195 0.000 2.350 144 A HA 1.024 5.348 4.320 0.006 0.000 0.324 144 A C 0.922 178.180 177.584 -0.543 0.000 1.118 144 A CA 0.758 52.320 52.037 -0.791 0.000 0.783 144 A CB 1.022 18.786 19.000 -2.060 0.000 1.236 144 A HN 2.813 nan 8.150 nan 0.000 0.457 145 A N 0.982 123.603 122.820 -0.332 0.000 5.150 145 A HA -0.405 3.918 4.320 0.006 0.000 0.324 145 A C 1.803 179.431 177.584 0.072 0.000 1.862 145 A CA 2.668 54.768 52.037 0.106 0.000 0.710 145 A CB -1.998 17.110 19.000 0.181 0.000 1.367 145 A HN 1.946 nan 8.150 nan 0.000 0.380 146 Q N -0.004 119.502 119.800 -0.490 0.000 2.170 146 Q HA 0.145 4.489 4.340 0.006 0.000 0.203 146 Q C 1.893 177.896 176.000 0.005 0.000 0.976 146 Q CA 2.337 57.797 55.803 -0.571 0.000 0.858 146 Q CB -0.732 27.174 28.738 -1.386 0.000 0.907 146 Q HN 1.429 nan 8.270 nan 0.000 0.433 147 G N 0.699 109.509 108.800 0.016 0.000 2.448 147 G HA2 -0.100 3.864 3.960 0.006 0.000 0.218 147 G HA3 -0.100 3.864 3.960 0.006 0.000 0.218 147 G C 1.338 176.231 174.900 -0.011 0.000 1.135 147 G CA 0.446 45.583 45.100 0.062 0.000 0.784 147 G HN 0.500 nan 8.290 nan 0.000 0.543 148 G N 0.117 108.914 108.800 -0.005 0.000 2.404 148 G HA2 -0.231 3.733 3.960 0.006 0.000 0.215 148 G HA3 -0.231 3.733 3.960 0.006 0.000 0.215 148 G C 1.586 176.504 174.900 0.030 0.000 1.174 148 G CA 1.081 46.178 45.100 -0.005 0.000 0.780 148 G HN 0.430 nan 8.290 nan 0.000 0.537 149 Y N 1.957 122.305 120.300 0.080 0.000 2.097 149 Y HA -0.094 4.460 4.550 0.006 0.000 0.282 149 Y C 2.708 178.680 175.900 0.120 0.000 1.152 149 Y CA 1.914 60.099 58.100 0.142 0.000 1.136 149 Y CB -0.669 37.936 38.460 0.242 0.000 0.975 149 Y HN 0.100 nan 8.280 nan 0.000 0.498 150 G N -0.057 108.702 108.800 -0.068 0.000 2.418 150 G HA2 -0.260 3.704 3.960 0.006 0.000 0.217 150 G HA3 -0.260 3.704 3.960 0.006 0.000 0.217 150 G C 1.810 176.559 174.900 -0.252 0.000 1.158 150 G CA 1.144 46.174 45.100 -0.117 0.000 0.771 150 G HN 0.677 nan 8.290 nan 0.000 0.545 151 A N 0.095 122.770 122.820 -0.243 0.000 1.902 151 A HA 0.031 4.354 4.320 0.006 0.000 0.217 151 A C 2.327 179.735 177.584 -0.295 0.000 1.181 151 A CA 2.192 54.054 52.037 -0.291 0.000 0.623 151 A CB -0.336 18.533 19.000 -0.219 0.000 0.818 151 A HN 0.360 nan 8.150 nan 0.000 0.443 152 M N -0.110 119.316 119.600 -0.290 0.000 2.175 152 M HA 0.070 4.554 4.480 0.006 0.000 0.264 152 M C 2.154 178.280 176.300 -0.290 0.000 1.063 152 M CA 1.432 56.562 55.300 -0.285 0.000 1.119 152 M CB -0.578 31.823 32.600 -0.332 0.000 1.377 152 M HN 0.386 nan 8.290 nan 0.000 0.415 153 A N -0.449 122.151 122.820 -0.367 0.000 1.930 153 A HA -0.082 4.242 4.320 0.006 0.000 0.217 153 A C 2.157 179.710 177.584 -0.051 0.000 1.175 153 A CA 1.378 53.270 52.037 -0.242 0.000 0.627 153 A CB -0.965 17.862 19.000 -0.288 0.000 0.815 153 A HN 0.521 nan 8.150 nan 0.000 0.443 154 L N -0.839 120.352 121.223 -0.053 0.000 2.046 154 L HA -0.187 4.157 4.340 0.006 0.000 0.208 154 L C 3.056 180.020 176.870 0.157 0.000 1.077 154 L CA 1.135 56.035 54.840 0.100 0.000 0.747 154 L CB -0.417 41.460 42.059 -0.304 0.000 0.896 154 L HN 0.438 nan 8.230 nan 0.000 0.432 155 A N -0.405 122.397 122.820 -0.030 0.000 1.968 155 A HA -0.045 4.279 4.320 0.006 0.000 0.217 155 A C 2.486 180.045 177.584 -0.042 0.000 1.169 155 A CA 1.348 53.417 52.037 0.054 0.000 0.638 155 A CB -0.538 18.453 19.000 -0.016 0.000 0.812 155 A HN 0.384 nan 8.150 nan 0.000 0.446 156 A N -0.885 121.789 122.820 -0.242 0.000 1.873 156 A HA 0.038 4.362 4.320 0.006 0.000 0.215 156 A C 1.808 179.110 177.584 -0.469 0.000 1.186 156 A CA 1.446 53.205 52.037 -0.463 0.000 0.616 156 A CB -0.630 17.848 19.000 -0.871 0.000 0.823 156 A HN 0.539 nan 8.150 nan 0.000 0.442 157 F N -1.847 118.042 119.950 -0.101 0.000 2.721 157 F HA 0.178 4.709 4.527 0.007 0.000 0.301 157 F C 0.636 176.132 175.800 -0.506 0.000 1.096 157 F CA -0.026 57.786 58.000 -0.314 0.000 1.308 157 F CB 0.390 39.148 39.000 -0.403 0.000 1.086 157 F HN 0.224 nan 8.300 nan 0.000 0.587 158 H N 0.478 119.672 119.070 0.207 0.000 2.511 158 H HA 0.180 4.739 4.556 0.006 0.000 0.228 158 H C -2.076 173.339 175.328 0.144 0.000 1.424 158 H CA -1.444 54.714 56.048 0.183 0.000 1.321 158 H CB 0.149 30.062 29.762 0.251 0.000 1.720 158 H HN 0.023 nan 8.280 nan 0.000 0.512 159 P HA -0.148 nan 4.420 nan 0.000 0.222 159 P C 1.269 178.604 177.300 0.059 0.000 1.147 159 P CA 1.036 64.194 63.100 0.096 0.000 0.790 159 P CB 0.403 32.130 31.700 0.045 0.000 0.780 160 D N 0.083 120.515 120.400 0.053 0.000 2.182 160 D HA -0.190 4.453 4.640 0.006 0.000 0.201 160 D C 1.719 177.981 176.300 -0.064 0.000 0.986 160 D CA 1.163 55.167 54.000 0.006 0.000 0.847 160 D CB -0.435 40.380 40.800 0.025 0.000 0.942 160 D HN 0.104 nan 8.370 nan 0.000 0.467 161 R N -0.566 119.862 120.500 -0.120 0.000 2.128 161 R HA 0.176 4.520 4.340 0.006 0.000 0.211 161 R C 0.145 176.020 176.300 -0.709 0.000 1.067 161 R CA 0.232 56.059 56.100 -0.454 0.000 1.010 161 R CB -0.046 29.831 30.300 -0.705 0.000 0.922 161 R HN 0.228 nan 8.270 nan 0.000 0.457 162 F N -0.796 119.167 119.950 0.022 0.000 2.499 162 F HA 0.408 4.939 4.527 0.006 0.000 0.333 162 F C 1.162 176.965 175.800 0.005 0.000 1.138 162 F CA -0.879 57.121 58.000 0.000 0.000 0.945 162 F CB 2.014 40.998 39.000 -0.027 0.000 1.181 162 F HN -0.054 nan 8.300 nan 0.000 0.435 163 G N 2.063 110.948 108.800 0.143 0.000 3.042 163 G HA2 0.099 4.063 3.960 0.006 0.000 0.212 163 G HA3 0.099 4.063 3.960 0.006 0.000 0.212 163 G C -0.584 174.416 174.900 0.166 0.000 1.166 163 G CA 0.287 45.446 45.100 0.098 0.000 0.767 163 G HN 0.439 nan 8.290 nan 0.000 0.546 164 F N 0.748 120.722 119.950 0.040 0.000 2.561 164 F HA 0.671 5.202 4.527 0.006 0.000 0.313 164 F C -0.877 174.911 175.800 -0.020 0.000 1.126 164 F CA -1.170 56.832 58.000 0.004 0.000 0.918 164 F CB 1.999 40.986 39.000 -0.022 0.000 1.199 164 F HN 0.051 nan 8.300 nan 0.000 0.444 165 A N 3.896 126.486 122.820 -0.384 0.000 2.343 165 A HA 0.786 5.109 4.320 0.006 0.000 0.308 165 A C -0.778 176.563 177.584 -0.404 0.000 1.092 165 A CA -0.330 51.550 52.037 -0.262 0.000 0.751 165 A CB 1.063 19.924 19.000 -0.231 0.000 1.203 165 A HN 1.123 nan 8.150 nan 0.000 0.452 166 G N 0.377 109.111 108.800 -0.109 0.000 2.513 166 G HA2 0.556 4.520 3.960 0.006 0.000 0.317 166 G HA3 0.556 4.520 3.960 0.006 0.000 0.317 166 G C -0.673 174.218 174.900 -0.015 0.000 1.277 166 G CA -0.198 44.903 45.100 0.001 0.000 0.955 166 G HN 1.111 nan 8.290 nan 0.000 0.484 167 S N 1.831 117.555 115.700 0.040 0.000 2.594 167 S HA 0.689 5.162 4.470 0.006 0.000 0.296 167 S C -0.338 174.344 174.600 0.137 0.000 1.124 167 S CA -0.721 57.491 58.200 0.021 0.000 1.011 167 S CB 0.845 64.013 63.200 -0.053 0.000 1.016 167 S HN 0.476 nan 8.310 nan 0.000 0.485 168 M N 3.494 123.139 119.600 0.075 0.000 2.181 168 M HA 0.388 4.872 4.480 0.006 0.000 0.323 168 M C 0.351 176.713 176.300 0.103 0.000 1.004 168 M CA -0.526 54.903 55.300 0.215 0.000 0.941 168 M CB 1.733 34.313 32.600 -0.033 0.000 1.579 168 M HN 0.740 nan 8.290 nan 0.000 0.427 169 S N 0.993 116.882 115.700 0.316 0.000 3.559 169 S HA -0.139 4.335 4.470 0.006 0.000 0.369 169 S C 0.326 174.966 174.600 0.067 0.000 0.987 169 S CA 0.527 58.856 58.200 0.215 0.000 1.187 169 S CB -1.467 62.030 63.200 0.495 0.000 0.914 169 S HN 1.050 nan 8.310 nan 0.000 0.480 170 G N -0.551 108.282 108.800 0.055 0.000 2.400 170 G HA2 0.588 4.552 3.960 0.006 0.000 0.301 170 G HA3 0.588 4.552 3.960 0.006 0.000 0.301 170 G C -0.432 174.528 174.900 0.101 0.000 1.154 170 G CA -0.886 44.285 45.100 0.119 0.000 0.852 170 G HN 0.311 nan 8.290 nan 0.000 0.511 171 F N 1.985 122.082 119.950 0.245 0.000 2.541 171 F HA 0.230 4.760 4.527 0.007 0.000 0.351 171 F C 1.423 177.443 175.800 0.366 0.000 1.209 171 F CA -0.272 57.902 58.000 0.289 0.000 1.277 171 F CB 0.633 39.813 39.000 0.301 0.000 1.632 171 F HN 0.200 nan 8.300 nan 0.000 0.619 172 L N 1.458 122.926 121.223 0.407 0.000 2.599 172 L HA -0.021 4.322 4.340 0.006 0.000 0.230 172 L C 0.301 177.527 176.870 0.595 0.000 1.141 172 L CA 0.633 55.700 54.840 0.379 0.000 0.877 172 L CB -0.128 41.955 42.059 0.041 0.000 1.009 172 L HN 0.552 nan 8.230 nan 0.000 0.447 173 Y N 1.301 121.846 120.300 0.408 0.000 2.477 173 Y HA 0.224 4.778 4.550 0.006 0.000 0.340 173 Y C -1.790 174.292 175.900 0.303 0.000 0.987 173 Y CA -1.846 56.453 58.100 0.332 0.000 1.127 173 Y CB 1.151 39.646 38.460 0.059 0.000 1.139 173 Y HN -0.036 nan 8.280 nan 0.000 0.637 174 P HA -0.170 nan 4.420 nan 0.000 0.221 174 P C 1.390 178.992 177.300 0.503 0.000 1.150 174 P CA 1.582 64.985 63.100 0.505 0.000 0.800 174 P CB 0.227 32.235 31.700 0.513 0.000 0.787 175 S N -1.483 114.515 115.700 0.497 0.000 2.522 175 S HA -0.067 4.407 4.470 0.006 0.000 0.227 175 S C 1.018 175.593 174.600 -0.042 0.000 0.986 175 S CA -0.251 58.157 58.200 0.347 0.000 0.929 175 S CB -1.498 61.969 63.200 0.446 0.000 0.769 175 S HN 0.062 nan 8.310 nan 0.000 0.529 176 N N 1.855 120.299 118.700 -0.427 0.000 2.353 176 N HA 0.017 4.761 4.740 0.006 0.000 0.248 176 N C 1.076 176.339 175.510 -0.412 0.000 1.240 176 N CA 0.920 53.457 53.050 -0.856 0.000 0.862 176 N CB 0.313 37.921 38.487 -1.465 0.000 1.086 176 N HN 0.102 nan 8.380 nan 0.000 0.453 177 T N 1.460 115.815 114.554 -0.332 0.000 2.565 177 T HA -0.268 4.085 4.350 0.006 0.000 0.265 177 T C 1.691 176.269 174.700 -0.204 0.000 1.082 177 T CA 2.748 64.713 62.100 -0.224 0.000 1.173 177 T CB -0.809 67.958 68.868 -0.168 0.000 0.864 177 T HN 0.883 nan 8.240 nan 0.000 0.425 178 T N -0.393 114.049 114.554 -0.186 0.000 2.904 178 T HA -0.062 4.292 4.350 0.006 0.000 0.267 178 T C 2.083 176.719 174.700 -0.106 0.000 1.059 178 T CA 1.582 63.605 62.100 -0.129 0.000 1.137 178 T CB -0.854 67.954 68.868 -0.099 0.000 0.879 178 T HN 0.334 nan 8.240 nan 0.000 0.467 179 T N 3.041 117.521 114.554 -0.124 0.000 2.777 179 T HA -0.092 4.262 4.350 0.006 0.000 0.266 179 T C 1.986 176.685 174.700 -0.003 0.000 1.040 179 T CA 1.629 63.721 62.100 -0.014 0.000 1.141 179 T CB -0.576 68.294 68.868 0.004 0.000 0.868 179 T HN 0.823 nan 8.240 nan 0.000 0.444 180 N N 1.514 120.134 118.700 -0.134 0.000 2.188 180 N HA 0.009 4.753 4.740 0.006 0.000 0.184 180 N C 2.047 177.368 175.510 -0.316 0.000 1.018 180 N CA 1.420 54.272 53.050 -0.330 0.000 0.858 180 N CB -0.923 37.072 38.487 -0.821 0.000 0.989 180 N HN 0.338 nan 8.380 nan 0.000 0.426 181 G N -0.167 108.495 108.800 -0.231 0.000 2.408 181 G HA2 -0.072 3.892 3.960 0.006 0.000 0.217 181 G HA3 -0.072 3.892 3.960 0.006 0.000 0.217 181 G C 1.633 176.485 174.900 -0.079 0.000 1.150 181 G CA 0.771 45.777 45.100 -0.157 0.000 0.776 181 G HN 0.565 nan 8.290 nan 0.000 0.542 182 A N 0.660 123.455 122.820 -0.041 0.000 1.898 182 A HA 0.130 4.454 4.320 0.006 0.000 0.216 182 A C 2.368 179.948 177.584 -0.006 0.000 1.181 182 A CA 1.037 53.077 52.037 0.005 0.000 0.620 182 A CB -0.296 18.740 19.000 0.060 0.000 0.819 182 A HN 0.356 nan 8.150 nan 0.000 0.442 183 I N -0.289 120.283 120.570 0.003 0.000 2.252 183 I HA -0.256 3.918 4.170 0.006 0.000 0.245 183 I C 2.963 179.066 176.117 -0.023 0.000 1.102 183 I CA 0.984 62.253 61.300 -0.051 0.000 1.385 183 I CB -0.276 37.766 38.000 0.070 0.000 1.064 183 I HN 0.356 nan 8.210 nan 0.000 0.414 184 A N 0.698 123.538 122.820 0.034 0.000 1.902 184 A HA -0.175 4.149 4.320 0.006 0.000 0.217 184 A C 2.523 180.094 177.584 -0.021 0.000 1.181 184 A CA 1.907 53.959 52.037 0.025 0.000 0.623 184 A CB -0.814 18.187 19.000 0.001 0.000 0.818 184 A HN 0.433 nan 8.150 nan 0.000 0.443 185 A N -0.611 122.189 122.820 -0.034 0.000 1.873 185 A HA 0.160 4.484 4.320 0.006 0.000 0.215 185 A C 2.405 179.966 177.584 -0.039 0.000 1.186 185 A CA 1.870 53.883 52.037 -0.040 0.000 0.616 185 A CB -1.322 17.658 19.000 -0.034 0.000 0.823 185 A HN 0.719 nan 8.150 nan 0.000 0.442 186 G N -1.256 107.529 108.800 -0.024 0.000 2.421 186 G HA2 -0.119 3.845 3.960 0.006 0.000 0.217 186 G HA3 -0.119 3.845 3.960 0.006 0.000 0.217 186 G C 1.513 176.421 174.900 0.013 0.000 1.143 186 G CA 0.998 46.122 45.100 0.039 0.000 0.784 186 G HN 0.335 nan 8.290 nan 0.000 0.541 187 M N 0.037 119.592 119.600 -0.075 0.000 2.229 187 M HA -0.029 4.455 4.480 0.006 0.000 0.264 187 M C 2.479 178.721 176.300 -0.098 0.000 1.063 187 M CA 1.166 56.431 55.300 -0.058 0.000 1.114 187 M CB -0.477 32.128 32.600 0.008 0.000 1.387 187 M HN 0.328 nan 8.290 nan 0.000 0.420 188 Q N 0.603 120.356 119.800 -0.079 0.000 2.096 188 Q HA -0.149 4.195 4.340 0.006 0.000 0.197 188 Q C 1.927 177.830 176.000 -0.161 0.000 0.964 188 Q CA 1.726 57.468 55.803 -0.100 0.000 0.838 188 Q CB -0.223 28.473 28.738 -0.071 0.000 0.906 188 Q HN 0.574 nan 8.270 nan 0.000 0.444 189 Q N -1.318 118.369 119.800 -0.188 0.000 2.046 189 Q HA -0.129 4.215 4.340 0.006 0.000 0.200 189 Q C 1.378 177.100 176.000 -0.464 0.000 0.975 189 Q CA 1.705 57.299 55.803 -0.348 0.000 0.836 189 Q CB -0.093 28.370 28.738 -0.458 0.000 0.896 189 Q HN 0.488 nan 8.270 nan 0.000 0.428 190 F N -1.592 118.234 119.950 -0.206 0.000 2.446 190 F HA 0.255 4.785 4.527 0.006 0.000 0.292 190 F C 2.053 177.493 175.800 -0.600 0.000 1.096 190 F CA 0.701 58.560 58.000 -0.235 0.000 1.438 190 F CB 0.294 39.259 39.000 -0.058 0.000 1.107 190 F HN 0.202 nan 8.300 nan 0.000 0.546 191 G N -1.345 107.007 108.800 -0.747 0.000 2.833 191 G HA2 0.315 4.279 3.960 0.006 0.000 0.210 191 G HA3 0.315 4.279 3.960 0.006 0.000 0.210 191 G C 1.415 176.054 174.900 -0.436 0.000 1.139 191 G CA 0.329 44.736 45.100 -1.156 0.000 0.771 191 G HN 0.485 nan 8.290 nan 0.000 0.535 192 G N -0.510 108.127 108.800 -0.272 0.000 2.179 192 G HA2 -0.059 3.905 3.960 0.006 0.000 0.257 192 G HA3 -0.059 3.905 3.960 0.006 0.000 0.257 192 G C 0.294 175.138 174.900 -0.094 0.000 1.010 192 G CA 0.782 45.791 45.100 -0.153 0.000 0.736 192 G HN 1.546 nan 8.290 nan 0.000 0.513 193 V N -3.505 116.367 119.914 -0.070 0.000 2.864 193 V HA 0.858 4.982 4.120 0.006 0.000 0.314 193 V C -0.432 175.713 176.094 0.085 0.000 1.073 193 V CA -1.385 60.933 62.300 0.030 0.000 0.956 193 V CB 2.402 34.273 31.823 0.080 0.000 1.023 193 V HN 0.114 nan 8.190 nan 0.000 0.435 194 D N 2.103 122.588 120.400 0.141 0.000 2.329 194 D HA 0.338 4.982 4.640 0.006 0.000 0.232 194 D C 1.247 177.619 176.300 0.120 0.000 1.088 194 D CA 0.273 54.337 54.000 0.107 0.000 0.835 194 D CB 2.015 42.864 40.800 0.080 0.000 1.078 194 D HN 0.912 nan 8.370 nan 0.000 0.495 195 T N 1.011 115.578 114.554 0.021 0.000 3.113 195 T HA -0.071 4.282 4.350 0.006 0.000 0.263 195 T C 1.304 175.934 174.700 -0.117 0.000 1.143 195 T CA 0.163 62.151 62.100 -0.186 0.000 1.090 195 T CB 0.020 68.841 68.868 -0.078 0.000 0.922 195 T HN 0.180 nan 8.240 nan 0.000 0.521 196 N N 2.150 120.864 118.700 0.023 0.000 2.205 196 N HA -0.009 4.735 4.740 0.006 0.000 0.186 196 N C 2.016 177.526 175.510 0.000 0.000 1.015 196 N CA 1.351 54.433 53.050 0.054 0.000 0.862 196 N CB -0.822 37.698 38.487 0.055 0.000 0.986 196 N HN 0.656 nan 8.380 nan 0.000 0.429 197 G N -0.203 108.597 108.800 -0.001 0.000 2.744 197 G HA2 -0.083 3.881 3.960 0.006 0.000 0.211 197 G HA3 -0.083 3.881 3.960 0.006 0.000 0.211 197 G C 1.428 176.279 174.900 -0.083 0.000 1.143 197 G CA 0.048 45.192 45.100 0.073 0.000 0.788 197 G HN 0.231 nan 8.290 nan 0.000 0.534 198 M N -1.006 118.179 119.600 -0.690 0.000 2.142 198 M HA 0.202 4.686 4.480 0.006 0.000 0.256 198 M C 0.792 176.620 176.300 -0.786 0.000 1.098 198 M CA 1.068 55.485 55.300 -1.472 0.000 1.151 198 M CB 0.357 31.477 32.600 -2.466 0.000 1.299 198 M HN 0.210 nan 8.290 nan 0.000 0.431 199 W N 1.630 122.526 121.300 -0.672 0.000 2.506 199 W HA 0.543 5.206 4.660 0.006 0.000 0.394 199 W C 0.373 176.790 176.519 -0.171 0.000 0.920 199 W CA 0.047 57.076 57.345 -0.528 0.000 2.221 199 W CB -0.907 27.976 29.460 -0.962 0.000 1.197 199 W HN 0.625 nan 8.180 nan 0.000 0.627 200 G N 1.390 110.248 108.800 0.095 0.000 2.829 200 G HA2 0.092 4.056 3.960 0.006 0.000 0.628 200 G HA3 0.092 4.056 3.960 0.006 0.000 0.628 200 G C 0.016 175.061 174.900 0.241 0.000 1.412 200 G CA -0.595 44.583 45.100 0.129 0.000 0.864 200 G HN 0.512 nan 8.290 nan 0.000 0.544 201 A N 0.987 123.883 122.820 0.127 0.000 2.520 201 A HA 0.605 4.929 4.320 0.006 0.000 0.245 201 A C -0.133 177.469 177.584 0.031 0.000 1.072 201 A CA 0.173 52.253 52.037 0.072 0.000 0.761 201 A CB 0.232 19.240 19.000 0.013 0.000 1.004 201 A HN 0.651 nan 8.150 nan 0.000 0.499 202 P HA -0.137 nan 4.420 nan 0.000 0.225 202 P C 0.753 177.925 177.300 -0.213 0.000 1.148 202 P CA 1.113 63.945 63.100 -0.447 0.000 0.779 202 P CB 0.178 31.331 31.700 -0.911 0.000 0.780 203 Q N -0.577 119.143 119.800 -0.133 0.000 2.297 203 Q HA 0.008 4.352 4.340 0.006 0.000 0.204 203 Q C 2.039 178.015 176.000 -0.040 0.000 0.962 203 Q CA 0.893 56.648 55.803 -0.081 0.000 0.879 203 Q CB -0.871 27.829 28.738 -0.064 0.000 0.947 203 Q HN 0.290 nan 8.270 nan 0.000 0.462 204 L N -1.274 119.933 121.223 -0.028 0.000 2.376 204 L HA 0.077 4.420 4.340 0.006 0.000 0.219 204 L C 1.264 178.114 176.870 -0.033 0.000 1.133 204 L CA 0.696 55.525 54.840 -0.018 0.000 0.816 204 L CB -0.318 41.731 42.059 -0.017 0.000 0.933 204 L HN 0.490 nan 8.230 nan 0.000 0.449 205 G N -0.027 108.755 108.800 -0.030 0.000 2.175 205 G HA2 -0.281 3.683 3.960 0.006 0.000 0.244 205 G HA3 -0.281 3.683 3.960 0.006 0.000 0.244 205 G C 1.028 175.853 174.900 -0.125 0.000 0.982 205 G CA 0.166 45.258 45.100 -0.013 0.000 0.641 205 G HN 0.340 nan 8.290 nan 0.000 0.527 206 R N -1.037 119.289 120.500 -0.291 0.000 2.275 206 R HA 0.093 4.437 4.340 0.006 0.000 0.199 206 R C 1.958 178.113 176.300 -0.241 0.000 0.989 206 R CA 0.766 56.365 56.100 -0.834 0.000 1.016 206 R CB -0.154 29.569 30.300 -0.961 0.000 0.918 206 R HN 0.511 nan 8.270 nan 0.000 0.473 207 W N 1.702 122.927 121.300 -0.125 0.000 2.402 207 W HA -0.059 4.604 4.660 0.006 0.000 0.286 207 W C 1.780 178.323 176.519 0.039 0.000 1.221 207 W CA 0.763 58.128 57.345 0.033 0.000 1.257 207 W CB -0.157 29.428 29.460 0.208 0.000 1.120 207 W HN -0.021 nan 8.180 nan 0.000 0.551 208 K N -1.222 119.374 120.400 0.327 0.000 2.147 208 K HA -0.196 4.128 4.320 0.006 0.000 0.205 208 K C 1.711 178.621 176.600 0.517 0.000 1.049 208 K CA 1.411 57.937 56.287 0.400 0.000 0.936 208 K CB -0.610 32.107 32.500 0.361 0.000 0.722 208 K HN 0.091 nan 8.250 nan 0.000 0.446 209 W N 0.845 122.190 121.300 0.074 0.000 2.342 209 W HA -0.130 4.534 4.660 0.006 0.000 0.297 209 W C 1.516 177.718 176.519 -0.528 0.000 1.213 209 W CA 0.895 58.100 57.345 -0.232 0.000 1.251 209 W CB -0.711 28.419 29.460 -0.549 0.000 1.136 209 W HN 0.264 nan 8.180 nan 0.000 0.526 210 H N -1.598 117.396 119.070 -0.126 0.000 2.505 210 H HA 0.110 4.669 4.556 0.006 0.000 0.286 210 H C -0.340 175.233 175.328 0.407 0.000 1.072 210 H CA 0.079 56.020 56.048 -0.177 0.000 1.141 210 H CB 0.255 29.492 29.762 -0.876 0.000 1.550 210 H HN -0.084 nan 8.280 nan 0.000 0.547 211 D N 2.518 123.323 120.400 0.675 0.000 2.329 211 D HA 0.088 4.732 4.640 0.006 0.000 0.232 211 D C -1.684 175.041 176.300 0.710 0.000 1.088 211 D CA -2.068 52.364 54.000 0.721 0.000 0.835 211 D CB 2.505 43.691 40.800 0.643 0.000 1.078 211 D HN 0.078 nan 8.370 nan 0.000 0.495 212 P HA -0.066 nan 4.420 nan 0.000 0.225 212 P C 1.521 179.138 177.300 0.527 0.000 1.156 212 P CA 0.392 63.717 63.100 0.375 0.000 0.787 212 P CB 0.218 32.023 31.700 0.177 0.000 0.802 213 W N 1.057 122.589 121.300 0.387 0.000 2.354 213 W HA -0.170 4.494 4.660 0.006 0.000 0.315 213 W C 2.032 178.543 176.519 -0.014 0.000 1.206 213 W CA 1.290 58.743 57.345 0.180 0.000 1.290 213 W CB -0.798 28.541 29.460 -0.201 0.000 1.152 213 W HN -0.332 nan 8.180 nan 0.000 0.489 214 V N -0.030 120.139 119.914 0.425 0.000 2.407 214 V HA -0.291 3.832 4.120 0.006 0.000 0.248 214 V C 1.234 177.182 176.094 -0.245 0.000 1.055 214 V CA 1.802 64.181 62.300 0.131 0.000 1.049 214 V CB -0.947 30.976 31.823 0.166 0.000 0.662 214 V HN 0.227 nan 8.190 nan 0.000 0.455 215 H N -0.872 118.294 119.070 0.161 0.000 2.490 215 H HA 0.483 5.042 4.556 0.006 0.000 0.285 215 H C 1.695 177.021 175.328 -0.003 0.000 1.127 215 H CA 0.478 56.581 56.048 0.091 0.000 0.993 215 H CB 0.338 30.231 29.762 0.218 0.000 1.653 215 H HN 0.389 nan 8.280 nan 0.000 0.557 216 A N 0.527 123.340 122.820 -0.013 0.000 2.019 216 A HA -0.169 4.155 4.320 0.006 0.000 0.219 216 A C 2.521 180.068 177.584 -0.062 0.000 1.164 216 A CA 1.587 53.602 52.037 -0.038 0.000 0.644 216 A CB -0.196 18.631 19.000 -0.288 0.000 0.805 216 A HN 0.368 nan 8.150 nan 0.000 0.449 217 S N -0.378 115.263 115.700 -0.098 0.000 2.400 217 S HA -0.121 4.353 4.470 0.006 0.000 0.232 217 S C 1.883 176.458 174.600 -0.042 0.000 1.025 217 S CA 1.398 59.541 58.200 -0.094 0.000 0.993 217 S CB -0.523 62.628 63.200 -0.082 0.000 0.808 217 S HN 0.541 nan 8.310 nan 0.000 0.478 218 L N 0.657 121.881 121.223 0.002 0.000 2.017 218 L HA -0.117 4.227 4.340 0.006 0.000 0.208 218 L C 2.477 179.340 176.870 -0.012 0.000 1.073 218 L CA 1.308 56.144 54.840 -0.006 0.000 0.745 218 L CB -0.674 41.370 42.059 -0.025 0.000 0.894 218 L HN 0.330 nan 8.230 nan 0.000 0.432 219 L N -0.312 120.921 121.223 0.017 0.000 2.046 219 L HA -0.200 4.143 4.340 0.006 0.000 0.208 219 L C 2.874 179.805 176.870 0.103 0.000 1.077 219 L CA 1.234 56.124 54.840 0.083 0.000 0.747 219 L CB -0.710 41.466 42.059 0.195 0.000 0.896 219 L HN 0.244 nan 8.230 nan 0.000 0.432 220 A N -0.656 122.178 122.820 0.024 0.000 1.873 220 A HA -0.222 4.102 4.320 0.006 0.000 0.215 220 A C 2.228 179.732 177.584 -0.134 0.000 1.186 220 A CA 1.479 53.425 52.037 -0.152 0.000 0.616 220 A CB -0.414 18.384 19.000 -0.337 0.000 0.823 220 A HN 0.466 nan 8.150 nan 0.000 0.442 221 Q N -0.593 119.158 119.800 -0.082 0.000 2.245 221 Q HA -0.036 4.308 4.340 0.006 0.000 0.201 221 Q C 1.167 177.148 176.000 -0.032 0.000 0.955 221 Q CA 0.812 56.583 55.803 -0.053 0.000 0.870 221 Q CB -0.066 28.649 28.738 -0.039 0.000 0.945 221 Q HN 0.567 nan 8.270 nan 0.000 0.461 222 N N 1.056 119.742 118.700 -0.023 0.000 2.515 222 N HA -0.087 4.656 4.740 0.006 0.000 0.185 222 N C 0.035 175.538 175.510 -0.012 0.000 1.109 222 N CA 0.406 53.450 53.050 -0.010 0.000 0.903 222 N CB -0.021 38.465 38.487 -0.002 0.000 0.969 222 N HN 0.182 nan 8.380 nan 0.000 0.450 223 N N 0.111 118.790 118.700 -0.035 0.000 2.747 223 N HA -0.152 4.592 4.740 0.006 0.000 0.249 223 N C -1.172 174.333 175.510 -0.009 0.000 1.107 223 N CA 0.604 53.623 53.050 -0.053 0.000 0.707 223 N CB -1.747 36.719 38.487 -0.035 0.000 1.054 223 N HN 0.077 nan 8.380 nan 0.000 0.555 224 T N 0.836 115.396 114.554 0.010 0.000 2.908 224 T HA -0.034 4.320 4.350 0.006 0.000 0.301 224 T C 0.738 175.426 174.700 -0.021 0.000 1.019 224 T CA -0.071 62.032 62.100 0.005 0.000 1.152 224 T CB 0.581 69.449 68.868 -0.000 0.000 0.966 224 T HN 0.252 nan 8.240 nan 0.000 0.540 225 R N 3.376 123.850 120.500 -0.043 0.000 2.343 225 R HA 0.296 4.640 4.340 0.006 0.000 0.326 225 R C -0.511 175.538 176.300 -0.417 0.000 1.055 225 R CA -0.337 55.693 56.100 -0.116 0.000 0.961 225 R CB -0.485 29.848 30.300 0.056 0.000 0.978 225 R HN 0.528 nan 8.270 nan 0.000 0.443 226 V N 2.844 122.539 119.914 -0.365 0.000 2.581 226 V HA 0.691 4.815 4.120 0.006 0.000 0.303 226 V C -1.045 174.771 176.094 -0.463 0.000 1.041 226 V CA -1.066 60.948 62.300 -0.477 0.000 0.907 226 V CB 1.770 33.327 31.823 -0.443 0.000 0.994 226 V HN 0.776 nan 8.190 nan 0.000 0.442 227 W N 4.770 125.694 121.300 -0.626 0.000 2.715 227 W HA 0.753 5.416 4.660 0.005 0.000 0.331 227 W C -2.218 174.097 176.519 -0.340 0.000 1.031 227 W CA -0.795 56.305 57.345 -0.408 0.000 1.237 227 W CB 2.017 31.368 29.460 -0.182 0.000 1.378 227 W HN 0.603 nan 8.180 nan 0.000 0.454 228 V N 6.774 126.439 119.914 -0.414 0.000 2.531 228 V HA 0.349 4.473 4.120 0.006 0.000 0.301 228 V C -1.300 174.688 176.094 -0.177 0.000 1.034 228 V CA -0.401 61.788 62.300 -0.185 0.000 0.865 228 V CB 1.870 33.611 31.823 -0.136 0.000 0.995 228 V HN 0.497 nan 8.190 nan 0.000 0.424 229 W N 4.266 125.511 121.300 -0.092 0.000 2.739 229 W HA 0.757 5.420 4.660 0.005 0.000 0.331 229 W C -0.367 176.144 176.519 -0.012 0.000 1.049 229 W CA -0.217 57.079 57.345 -0.081 0.000 1.234 229 W CB 1.942 31.512 29.460 0.183 0.000 1.404 229 W HN 0.512 nan 8.180 nan 0.000 0.477 230 S N 7.201 122.457 115.700 -0.741 0.000 2.605 230 S HA 0.380 4.854 4.470 0.006 0.000 0.279 230 S C -2.742 171.495 174.600 -0.605 0.000 1.166 230 S CA -0.932 56.927 58.200 -0.567 0.000 0.975 230 S CB 1.404 64.585 63.200 -0.031 0.000 1.111 230 S HN 0.278 nan 8.310 nan 0.000 0.465 231 P HA 0.191 nan 4.420 nan 0.000 0.272 231 P C 0.426 177.647 177.300 -0.131 0.000 1.230 231 P CA -0.174 62.702 63.100 -0.373 0.000 0.788 231 P CB 0.153 31.683 31.700 -0.283 0.000 0.949 232 T N -2.221 112.295 114.554 -0.062 0.000 3.332 232 T HA 0.210 4.564 4.350 0.006 0.000 0.246 232 T C 0.141 174.820 174.700 -0.034 0.000 0.943 232 T CA -0.510 61.568 62.100 -0.037 0.000 0.922 232 T CB -1.590 67.258 68.868 -0.033 0.000 1.086 232 T HN 0.587 nan 8.240 nan 0.000 0.590 233 N N -0.641 118.037 118.700 -0.036 0.000 2.284 233 N HA 0.548 5.292 4.740 0.006 0.000 0.289 233 N C -2.848 172.652 175.510 -0.016 0.000 1.179 233 N CA -2.096 50.942 53.050 -0.020 0.000 0.774 233 N CB 1.708 40.189 38.487 -0.011 0.000 1.548 233 N HN -0.196 nan 8.380 nan 0.000 0.473 234 P HA 0.188 nan 4.420 nan 0.000 0.261 234 P C 0.323 177.631 177.300 0.013 0.000 1.352 234 P CA -0.021 63.082 63.100 0.005 0.000 0.891 234 P CB -0.146 31.560 31.700 0.010 0.000 1.383 235 G N 0.930 109.734 108.800 0.006 0.000 2.305 235 G HA2 0.340 4.304 3.960 0.006 0.000 0.243 235 G HA3 0.340 4.304 3.960 0.006 0.000 0.243 235 G C -0.344 174.552 174.900 -0.006 0.000 1.288 235 G CA 0.016 45.118 45.100 0.002 0.000 0.901 235 G HN 0.354 nan 8.290 nan 0.000 0.516 236 A N 2.214 125.027 122.820 -0.012 0.000 2.499 236 A HA 0.584 4.907 4.320 0.006 0.000 0.280 236 A C 1.039 178.595 177.584 -0.046 0.000 1.135 236 A CA 0.206 52.220 52.037 -0.038 0.000 0.744 236 A CB 0.929 19.927 19.000 -0.003 0.000 1.213 236 A HN 1.364 nan 8.150 nan 0.000 0.434 237 S N 1.003 116.655 115.700 -0.080 0.000 2.383 237 S HA -0.121 4.353 4.470 0.006 0.000 0.229 237 S C 0.500 175.081 174.600 -0.032 0.000 1.030 237 S CA 1.732 59.900 58.200 -0.053 0.000 1.002 237 S CB -0.119 63.039 63.200 -0.071 0.000 0.829 237 S HN 0.655 nan 8.310 nan 0.000 0.467 238 D N 1.955 122.325 120.400 -0.051 0.000 2.464 238 D HA 0.442 5.086 4.640 0.006 0.000 0.243 238 D C -2.132 174.138 176.300 -0.050 0.000 1.104 238 D CA -2.660 51.329 54.000 -0.018 0.000 0.883 238 D CB 1.657 42.467 40.800 0.016 0.000 1.050 238 D HN -0.042 nan 8.370 nan 0.000 0.524 239 P HA -0.102 nan 4.420 nan 0.000 0.216 239 P C 1.093 178.093 177.300 -0.500 0.000 1.150 239 P CA 1.087 64.099 63.100 -0.147 0.000 0.837 239 P CB 0.285 31.991 31.700 0.008 0.000 0.786 240 A N 0.136 122.640 122.820 -0.528 0.000 1.972 240 A HA -0.108 4.216 4.320 0.006 0.000 0.219 240 A C 2.319 179.752 177.584 -0.252 0.000 1.169 240 A CA 1.937 53.557 52.037 -0.696 0.000 0.635 240 A CB -1.546 17.391 19.000 -0.104 0.000 0.810 240 A HN 0.204 nan 8.150 nan 0.000 0.446 241 A N -1.320 121.470 122.820 -0.051 0.000 1.972 241 A HA -0.057 4.267 4.320 0.006 0.000 0.219 241 A C 1.798 179.551 177.584 0.282 0.000 1.169 241 A CA 1.774 53.897 52.037 0.142 0.000 0.635 241 A CB -0.295 18.810 19.000 0.176 0.000 0.810 241 A HN 0.411 nan 8.150 nan 0.000 0.446 242 M N -0.248 119.440 119.600 0.146 0.000 2.475 242 M HA 0.230 4.714 4.480 0.006 0.000 0.283 242 M C 0.688 176.981 176.300 -0.013 0.000 1.165 242 M CA -0.255 55.211 55.300 0.276 0.000 0.976 242 M CB -0.712 32.044 32.600 0.259 0.000 1.428 242 M HN 0.693 nan 8.290 nan 0.000 0.495 243 I N -0.774 119.576 120.570 -0.365 0.000 5.239 243 I HA -0.332 3.842 4.170 0.006 0.000 0.126 243 I C 0.678 176.711 176.117 -0.141 0.000 1.406 243 I CA 0.621 61.624 61.300 -0.495 0.000 2.630 243 I CB -2.503 35.127 38.000 -0.617 0.000 2.481 243 I HN 0.605 nan 8.210 nan 0.000 0.319 244 G N 0.598 109.311 108.800 -0.145 0.000 2.179 244 G HA2 -0.283 3.681 3.960 0.006 0.000 0.257 244 G HA3 -0.283 3.681 3.960 0.006 0.000 0.257 244 G C 0.280 175.263 174.900 0.138 0.000 1.010 244 G CA 0.627 45.804 45.100 0.127 0.000 0.736 244 G HN 0.754 nan 8.290 nan 0.000 0.513 245 Q N -1.416 118.477 119.800 0.156 0.000 2.227 245 Q HA 0.567 4.911 4.340 0.006 0.000 0.332 245 Q C 1.535 177.694 176.000 0.265 0.000 0.878 245 Q CA 0.378 56.313 55.803 0.220 0.000 1.120 245 Q CB 0.561 29.456 28.738 0.262 0.000 1.315 245 Q HN 0.682 nan 8.270 nan 0.000 0.414 246 A N 0.449 123.365 122.820 0.160 0.000 2.019 246 A HA -0.032 4.292 4.320 0.006 0.000 0.219 246 A C 2.074 179.653 177.584 -0.009 0.000 1.164 246 A CA 1.732 53.815 52.037 0.077 0.000 0.644 246 A CB -0.076 18.969 19.000 0.076 0.000 0.805 246 A HN 0.399 nan 8.150 nan 0.000 0.449 247 A N -0.381 122.451 122.820 0.020 0.000 1.972 247 A HA -0.132 4.192 4.320 0.006 0.000 0.219 247 A C 1.932 179.502 177.584 -0.024 0.000 1.169 247 A CA 1.590 53.626 52.037 -0.002 0.000 0.635 247 A CB -0.304 18.705 19.000 0.015 0.000 0.810 247 A HN 0.463 nan 8.150 nan 0.000 0.446 248 E N -0.176 120.020 120.200 -0.007 0.000 2.107 248 E HA -0.040 4.314 4.350 0.006 0.000 0.191 248 E C 2.323 178.805 176.600 -0.197 0.000 0.982 248 E CA 1.063 57.456 56.400 -0.012 0.000 0.809 248 E CB -0.480 29.323 29.700 0.170 0.000 0.756 248 E HN 0.574 nan 8.360 nan 0.000 0.459 249 A N 1.373 123.859 122.820 -0.556 0.000 1.930 249 A HA -0.143 4.181 4.320 0.006 0.000 0.217 249 A C 2.219 179.676 177.584 -0.211 0.000 1.175 249 A CA 1.518 53.135 52.037 -0.700 0.000 0.627 249 A CB -0.493 17.945 19.000 -0.937 0.000 0.815 249 A HN 0.249 nan 8.150 nan 0.000 0.443 250 M N -0.269 119.255 119.600 -0.126 0.000 2.067 250 M HA -0.105 4.379 4.480 0.006 0.000 0.260 250 M C 2.072 178.374 176.300 0.004 0.000 1.069 250 M CA 2.105 57.385 55.300 -0.034 0.000 1.117 250 M CB -0.444 32.133 32.600 -0.038 0.000 1.334 250 M HN 0.369 nan 8.290 nan 0.000 0.407 251 G N -0.168 108.627 108.800 -0.008 0.000 2.402 251 G HA2 -0.223 3.741 3.960 0.006 0.000 0.216 251 G HA3 -0.223 3.741 3.960 0.006 0.000 0.216 251 G C 1.140 176.100 174.900 0.099 0.000 1.162 251 G CA 0.937 46.050 45.100 0.022 0.000 0.777 251 G HN 0.446 nan 8.290 nan 0.000 0.539 252 N N 0.942 119.709 118.700 0.112 0.000 2.104 252 N HA -0.069 4.674 4.740 0.006 0.000 0.190 252 N C 2.495 178.216 175.510 0.352 0.000 1.024 252 N CA 1.341 54.540 53.050 0.249 0.000 0.853 252 N CB -0.309 38.310 38.487 0.220 0.000 1.008 252 N HN 0.212 nan 8.380 nan 0.000 0.424 253 S N 0.150 116.021 115.700 0.285 0.000 2.387 253 S HA -0.071 4.403 4.470 0.006 0.000 0.226 253 S C 1.900 176.829 174.600 0.548 0.000 1.026 253 S CA 0.732 59.190 58.200 0.429 0.000 0.972 253 S CB -0.013 63.414 63.200 0.378 0.000 0.814 253 S HN 0.259 nan 8.310 nan 0.000 0.477 254 R N 1.940 122.593 120.500 0.255 0.000 2.073 254 R HA 0.139 4.483 4.340 0.006 0.000 0.234 254 R C 2.054 178.465 176.300 0.185 0.000 1.134 254 R CA 1.661 57.742 56.100 -0.032 0.000 0.952 254 R CB -0.650 29.528 30.300 -0.203 0.000 0.850 254 R HN 0.379 nan 8.270 nan 0.000 0.433 255 M N -0.758 119.008 119.600 0.278 0.000 2.229 255 M HA -0.047 4.436 4.480 0.006 0.000 0.264 255 M C 1.787 178.416 176.300 0.549 0.000 1.063 255 M CA 1.325 56.854 55.300 0.381 0.000 1.114 255 M CB -0.271 32.565 32.600 0.392 0.000 1.387 255 M HN 0.159 nan 8.290 nan 0.000 0.420 256 F N 0.118 120.352 119.950 0.474 0.000 2.186 256 F HA -0.249 4.281 4.527 0.006 0.000 0.299 256 F C 2.300 178.276 175.800 0.293 0.000 1.090 256 F CA 1.344 59.603 58.000 0.432 0.000 1.307 256 F CB -0.424 38.836 39.000 0.434 0.000 1.019 256 F HN 0.102 nan 8.300 nan 0.000 0.489 257 Y N 1.603 122.032 120.300 0.215 0.000 2.145 257 Y HA -0.245 4.309 4.550 0.007 0.000 0.286 257 Y C 2.178 177.905 175.900 -0.288 0.000 1.145 257 Y CA 2.165 60.130 58.100 -0.225 0.000 1.148 257 Y CB -1.057 37.301 38.460 -0.169 0.000 0.981 257 Y HN 0.045 nan 8.280 nan 0.000 0.507 258 N N 0.306 118.777 118.700 -0.382 0.000 2.188 258 N HA -0.179 4.565 4.740 0.006 0.000 0.184 258 N C 1.843 177.127 175.510 -0.376 0.000 1.018 258 N CA 1.514 54.296 53.050 -0.447 0.000 0.858 258 N CB -0.528 37.851 38.487 -0.180 0.000 0.989 258 N HN 0.519 nan 8.380 nan 0.000 0.426 259 Q N 0.057 119.657 119.800 -0.334 0.000 2.083 259 Q HA -0.115 4.229 4.340 0.006 0.000 0.198 259 Q C 1.985 177.667 176.000 -0.530 0.000 0.969 259 Q CA 1.134 56.619 55.803 -0.530 0.000 0.838 259 Q CB -0.472 27.672 28.738 -0.989 0.000 0.900 259 Q HN 0.435 nan 8.270 nan 0.000 0.436 260 Y N 0.497 120.382 120.300 -0.693 0.000 2.181 260 Y HA -0.169 4.384 4.550 0.006 0.000 0.288 260 Y C 1.898 177.565 175.900 -0.388 0.000 1.146 260 Y CA 1.806 59.557 58.100 -0.582 0.000 1.164 260 Y CB 0.036 38.133 38.460 -0.605 0.000 0.982 260 Y HN 0.045 nan 8.280 nan 0.000 0.515 261 R N -0.481 119.769 120.500 -0.418 0.000 2.115 261 R HA -0.082 4.262 4.340 0.006 0.000 0.230 261 R C 2.346 178.431 176.300 -0.359 0.000 1.111 261 R CA 1.276 57.131 56.100 -0.408 0.000 0.976 261 R CB -0.818 29.203 30.300 -0.464 0.000 0.870 261 R HN 0.284 nan 8.270 nan 0.000 0.445 262 S N 0.675 116.162 115.700 -0.355 0.000 2.461 262 S HA -0.048 4.426 4.470 0.006 0.000 0.228 262 S C 1.716 176.155 174.600 -0.269 0.000 1.005 262 S CA 0.944 58.976 58.200 -0.280 0.000 0.942 262 S CB 0.133 63.177 63.200 -0.260 0.000 0.776 262 S HN 0.302 nan 8.310 nan 0.000 0.514 263 V N -1.406 118.311 119.914 -0.330 0.000 3.514 263 V HA 0.610 4.734 4.120 0.006 0.000 0.301 263 V C 1.062 176.988 176.094 -0.279 0.000 1.346 263 V CA 0.329 62.456 62.300 -0.289 0.000 1.156 263 V CB -0.717 30.921 31.823 -0.308 0.000 1.029 263 V HN 0.419 nan 8.190 nan 0.000 0.428 264 G N -0.530 108.096 108.800 -0.291 0.000 2.141 264 G HA2 -0.120 3.844 3.960 0.006 0.000 0.231 264 G HA3 -0.120 3.844 3.960 0.006 0.000 0.231 264 G C 0.553 175.291 174.900 -0.270 0.000 0.984 264 G CA -0.176 44.799 45.100 -0.209 0.000 0.660 264 G HN 1.475 nan 8.290 nan 0.000 0.525 265 G N 0.364 108.780 108.800 -0.641 0.000 2.365 265 G HA2 0.502 4.466 3.960 0.006 0.000 0.249 265 G HA3 0.502 4.466 3.960 0.006 0.000 0.249 265 G C 0.503 175.152 174.900 -0.418 0.000 1.288 265 G CA 0.477 44.921 45.100 -1.093 0.000 0.887 265 G HN 1.292 nan 8.290 nan 0.000 0.524 266 H N 0.715 119.725 119.070 -0.100 0.000 3.043 266 H HA 0.192 4.751 4.556 0.006 0.000 0.244 266 H C -0.335 175.095 175.328 0.170 0.000 1.199 266 H CA -0.550 55.541 56.048 0.071 0.000 0.956 266 H CB 0.325 30.087 29.762 0.002 0.000 2.305 266 H HN 0.460 nan 8.280 nan 0.000 0.665 267 N N 1.051 119.856 118.700 0.176 0.000 2.642 267 N HA 0.258 5.002 4.740 0.006 0.000 0.308 267 N C -0.570 175.046 175.510 0.176 0.000 1.914 267 N CA 0.064 53.211 53.050 0.161 0.000 0.893 267 N CB 0.896 39.409 38.487 0.044 0.000 1.322 267 N HN 0.577 nan 8.380 nan 0.000 0.490 268 G N -0.675 108.279 108.800 0.257 0.000 2.481 268 G HA2 0.414 4.378 3.960 0.006 0.000 0.315 268 G HA3 0.414 4.378 3.960 0.006 0.000 0.315 268 G C -1.706 173.188 174.900 -0.010 0.000 1.231 268 G CA -0.459 44.660 45.100 0.032 0.000 0.968 268 G HN 0.437 nan 8.290 nan 0.000 0.482 269 H N 0.177 118.933 119.070 -0.523 0.000 2.658 269 H HA 0.668 5.227 4.556 0.006 0.000 0.337 269 H C -1.554 173.181 175.328 -0.990 0.000 1.009 269 H CA -0.776 54.921 56.048 -0.585 0.000 1.231 269 H CB 0.860 30.182 29.762 -0.734 0.000 1.508 269 H HN 0.262 nan 8.280 nan 0.000 0.517 270 F N 2.920 122.331 119.950 -0.897 0.000 2.520 270 F HA 0.331 4.861 4.527 0.006 0.000 0.322 270 F C -0.530 174.672 175.800 -0.997 0.000 1.103 270 F CA -0.814 56.668 58.000 -0.864 0.000 0.926 270 F CB 2.068 40.684 39.000 -0.640 0.000 1.154 270 F HN 0.509 nan 8.300 nan 0.000 0.453 271 D N 2.538 122.412 120.400 -0.876 0.000 2.736 271 D HA 0.362 5.006 4.640 0.006 0.000 0.243 271 D C -1.506 174.321 176.300 -0.788 0.000 1.304 271 D CA -0.326 53.319 54.000 -0.593 0.000 0.934 271 D CB 0.853 41.517 40.800 -0.226 0.000 1.382 271 D HN 0.314 nan 8.370 nan 0.000 0.571 272 F N 4.573 124.397 119.950 -0.210 0.000 2.531 272 F HA 0.329 4.859 4.527 0.006 0.000 0.333 272 F C -1.812 173.879 175.800 -0.182 0.000 1.292 272 F CA -1.406 56.450 58.000 -0.240 0.000 1.184 272 F CB 1.337 40.222 39.000 -0.191 0.000 1.426 272 F HN 0.034 nan 8.300 nan 0.000 0.559 273 P HA 0.170 nan 4.420 nan 0.000 0.275 273 P C 0.452 177.747 177.300 -0.009 0.000 1.228 273 P CA 0.034 63.134 63.100 -0.001 0.000 0.786 273 P CB 1.775 33.514 31.700 0.064 0.000 0.927 274 A N 3.091 125.921 122.820 0.018 0.000 1.877 274 A HA -0.056 4.268 4.320 0.006 0.000 0.216 274 A C 1.296 178.886 177.584 0.010 0.000 1.186 274 A CA 1.756 53.798 52.037 0.010 0.000 0.620 274 A CB -1.123 17.887 19.000 0.017 0.000 0.822 274 A HN 0.738 nan 8.150 nan 0.000 0.443 275 S N -2.172 113.548 115.700 0.033 0.000 2.690 275 S HA 0.654 5.128 4.470 0.006 0.000 0.291 275 S C 0.039 174.688 174.600 0.082 0.000 1.138 275 S CA 0.006 58.233 58.200 0.046 0.000 1.013 275 S CB 1.418 64.650 63.200 0.054 0.000 1.053 275 S HN 2.042 nan 8.310 nan 0.000 0.539 276 G N 0.543 109.399 108.800 0.093 0.000 2.535 276 G HA2 0.229 4.193 3.960 0.006 0.000 0.662 276 G HA3 0.229 4.193 3.960 0.006 0.000 0.662 276 G C -1.488 173.482 174.900 0.117 0.000 1.417 276 G CA -0.769 44.432 45.100 0.169 0.000 0.866 276 G HN 0.932 nan 8.290 nan 0.000 0.647 277 D N 0.160 120.615 120.400 0.093 0.000 2.304 277 D HA 0.316 4.960 4.640 0.006 0.000 0.247 277 D C 0.603 176.895 176.300 -0.012 0.000 1.089 277 D CA -0.391 53.602 54.000 -0.011 0.000 0.910 277 D CB 0.582 41.319 40.800 -0.106 0.000 1.199 277 D HN 0.257 nan 8.370 nan 0.000 0.426 278 N N 2.599 121.268 118.700 -0.051 0.000 2.968 278 N HA 0.381 5.124 4.740 0.006 0.000 0.271 278 N C -0.109 175.088 175.510 -0.522 0.000 1.174 278 N CA -0.127 52.918 53.050 -0.008 0.000 1.096 278 N CB 0.739 39.316 38.487 0.149 0.000 1.403 278 N HN 0.487 nan 8.380 nan 0.000 0.522 279 G N -0.533 107.402 108.800 -1.443 0.000 2.430 279 G HA2 0.153 4.116 3.960 0.006 0.000 0.300 279 G HA3 0.153 4.116 3.960 0.006 0.000 0.300 279 G C -0.363 173.404 174.900 -1.889 0.000 1.330 279 G CA -0.848 43.108 45.100 -1.907 0.000 0.813 279 G HN 0.319 nan 8.290 nan 0.000 0.487 280 W N 0.140 120.909 121.300 -0.885 0.000 2.392 280 W HA 0.103 4.766 4.660 0.006 0.000 0.279 280 W C 2.431 178.772 176.519 -0.296 0.000 1.225 280 W CA 0.991 58.089 57.345 -0.411 0.000 1.233 280 W CB 0.154 29.489 29.460 -0.209 0.000 1.122 280 W HN 0.712 nan 8.180 nan 0.000 0.561 281 G N -0.452 108.282 108.800 -0.110 0.000 2.450 281 G HA2 -0.258 3.705 3.960 0.006 0.000 0.220 281 G HA3 -0.258 3.705 3.960 0.006 0.000 0.220 281 G C 1.530 176.383 174.900 -0.079 0.000 1.130 281 G CA 1.515 46.575 45.100 -0.066 0.000 0.760 281 G HN 0.251 nan 8.290 nan 0.000 0.557 282 S N -0.997 114.587 115.700 -0.193 0.000 2.475 282 S HA 0.056 4.530 4.470 0.006 0.000 0.224 282 S C 1.868 176.349 174.600 -0.200 0.000 1.042 282 S CA 0.027 58.127 58.200 -0.166 0.000 0.935 282 S CB -0.115 63.061 63.200 -0.040 0.000 0.801 282 S HN 0.544 nan 8.310 nan 0.000 0.509 283 W N 2.402 123.574 121.300 -0.214 0.000 2.388 283 W HA 0.218 4.881 4.660 0.006 0.000 0.294 283 W C 2.636 179.175 176.519 0.033 0.000 1.212 283 W CA 0.272 57.488 57.345 -0.214 0.000 1.271 283 W CB -1.407 27.811 29.460 -0.404 0.000 1.126 283 W HN 0.319 nan 8.180 nan 0.000 0.535 284 A N 1.532 124.544 122.820 0.321 0.000 1.845 284 A HA -0.171 4.153 4.320 0.006 0.000 0.215 284 A C 0.216 177.898 177.584 0.163 0.000 1.195 284 A CA 2.222 54.438 52.037 0.298 0.000 0.616 284 A CB -2.138 16.984 19.000 0.204 0.000 0.832 284 A HN 0.109 nan 8.150 nan 0.000 0.443 285 P HA -0.164 nan 4.420 nan 0.000 0.218 285 P C 1.344 178.628 177.300 -0.025 0.000 1.149 285 P CA 1.636 64.746 63.100 0.018 0.000 0.817 285 P CB -0.063 31.639 31.700 0.004 0.000 0.785 286 Q N -0.247 119.500 119.800 -0.088 0.000 2.224 286 Q HA -0.093 4.250 4.340 0.006 0.000 0.203 286 Q C 2.016 177.942 176.000 -0.124 0.000 0.970 286 Q CA 0.795 56.488 55.803 -0.183 0.000 0.865 286 Q CB -1.229 27.209 28.738 -0.499 0.000 0.922 286 Q HN 0.095 nan 8.270 nan 0.000 0.445 287 L N -0.447 120.764 121.223 -0.021 0.000 2.046 287 L HA 0.027 4.371 4.340 0.006 0.000 0.208 287 L C 1.983 178.759 176.870 -0.157 0.000 1.077 287 L CA 2.334 57.115 54.840 -0.098 0.000 0.747 287 L CB -1.058 41.019 42.059 0.030 0.000 0.896 287 L HN 0.298 nan 8.230 nan 0.000 0.432 288 G N -1.205 107.547 108.800 -0.078 0.000 2.422 288 G HA2 -0.242 3.722 3.960 0.006 0.000 0.218 288 G HA3 -0.242 3.722 3.960 0.006 0.000 0.218 288 G C 1.591 176.430 174.900 -0.102 0.000 1.146 288 G CA 0.738 45.789 45.100 -0.081 0.000 0.769 288 G HN 0.618 nan 8.290 nan 0.000 0.547 289 A N 1.139 123.909 122.820 -0.084 0.000 1.930 289 A HA 0.044 4.368 4.320 0.006 0.000 0.217 289 A C 2.370 179.862 177.584 -0.155 0.000 1.175 289 A CA 1.923 53.944 52.037 -0.027 0.000 0.627 289 A CB -0.354 18.702 19.000 0.093 0.000 0.815 289 A HN 0.626 nan 8.150 nan 0.000 0.443 290 M N -0.373 118.940 119.600 -0.478 0.000 2.495 290 M HA 0.111 4.595 4.480 0.006 0.000 0.237 290 M C 1.621 177.532 176.300 -0.648 0.000 1.131 290 M CA 1.168 55.820 55.300 -1.080 0.000 1.032 290 M CB -0.165 31.280 32.600 -1.925 0.000 1.513 290 M HN 0.301 nan 8.290 nan 0.000 0.488 291 S N 0.883 116.343 115.700 -0.399 0.000 2.370 291 S HA -0.073 4.400 4.470 0.006 0.000 0.226 291 S C 2.013 176.454 174.600 -0.266 0.000 1.033 291 S CA 1.448 59.458 58.200 -0.318 0.000 1.011 291 S CB -1.608 61.464 63.200 -0.214 0.000 0.852 291 S HN 0.645 nan 8.310 nan 0.000 0.457 292 G N 1.115 109.800 108.800 -0.192 0.000 2.432 292 G HA2 -0.199 3.765 3.960 0.006 0.000 0.219 292 G HA3 -0.199 3.765 3.960 0.006 0.000 0.219 292 G C 1.168 175.994 174.900 -0.123 0.000 1.135 292 G CA 0.985 46.010 45.100 -0.125 0.000 0.767 292 G HN 0.618 nan 8.290 nan 0.000 0.550 293 D N -0.005 120.307 120.400 -0.147 0.000 2.149 293 D HA 0.004 4.648 4.640 0.006 0.000 0.201 293 D C 2.493 178.676 176.300 -0.196 0.000 0.972 293 D CA 0.367 54.341 54.000 -0.042 0.000 0.835 293 D CB -0.059 40.827 40.800 0.144 0.000 0.966 293 D HN 0.361 nan 8.370 nan 0.000 0.476 294 I N -0.406 119.850 120.570 -0.524 0.000 2.179 294 I HA -0.227 3.946 4.170 0.006 0.000 0.242 294 I C 2.269 178.118 176.117 -0.445 0.000 1.088 294 I CA 0.589 61.371 61.300 -0.863 0.000 1.357 294 I CB -0.162 37.340 38.000 -0.831 0.000 1.051 294 I HN -0.030 nan 8.210 nan 0.000 0.409 295 V N 0.984 120.726 119.914 -0.287 0.000 2.407 295 V HA -0.208 3.916 4.120 0.006 0.000 0.248 295 V C 2.543 178.566 176.094 -0.119 0.000 1.055 295 V CA 2.143 64.340 62.300 -0.173 0.000 1.049 295 V CB -1.356 30.389 31.823 -0.131 0.000 0.662 295 V HN 0.592 nan 8.190 nan 0.000 0.455 296 G N -0.640 108.103 108.800 -0.095 0.000 2.422 296 G HA2 -0.135 3.828 3.960 0.006 0.000 0.218 296 G HA3 -0.135 3.828 3.960 0.006 0.000 0.218 296 G C 1.682 176.565 174.900 -0.028 0.000 1.140 296 G CA 0.990 46.066 45.100 -0.040 0.000 0.775 296 G HN 0.603 nan 8.290 nan 0.000 0.545 297 A N 0.762 123.559 122.820 -0.038 0.000 1.898 297 A HA 0.240 4.563 4.320 0.006 0.000 0.214 297 A C 2.315 179.855 177.584 -0.073 0.000 1.183 297 A CA 1.391 53.435 52.037 0.011 0.000 0.622 297 A CB -0.200 18.901 19.000 0.169 0.000 0.824 297 A HN 0.714 nan 8.150 nan 0.000 0.444 298 I N -4.640 115.842 120.570 -0.145 0.000 4.139 298 I HA 0.348 4.522 4.170 0.006 0.000 0.320 298 I C 1.036 177.011 176.117 -0.236 0.000 1.290 298 I CA -0.190 60.964 61.300 -0.243 0.000 1.253 298 I CB 0.167 38.043 38.000 -0.206 0.000 1.122 298 I HN 0.089 nan 8.210 nan 0.000 0.421 299 R N 0.000 120.439 120.500 -0.101 0.000 2.786 299 R HA 0.000 4.344 4.340 0.006 0.000 0.208 299 R CA 0.000 56.090 56.100 -0.016 0.000 0.921 299 R CB 0.000 30.294 30.300 -0.010 0.000 0.687 299 R HN 0.000 nan 8.270 nan 0.000 0.535