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 1nxy_1_A DATA FIRST_RESID 26 DATA SEQUENCE HPETLVKVKD AEDQLGARVG YIELDLNSGK ILESFRPEER FPMMSTFKVL DATA SEQUENCE LcGAVLSRVD AGQEQLGRRI HYSQNDLVEY SPVTEKHLTD GMTVRELcSA DATA SEQUENCE AITMSDNTAA NLLLTTIGGP KELTAFLHNM GDHVTRLDRW EPELNEAIPN DATA SEQUENCE DERDTTTPAA MATTLRKLLT GELLTLASRQ QLIDWMEADK VAGPLLRSAL DATA SEQUENCE PAGWFIADKS GAGXERGSRG IIAALGPXDG KPSRIVVIYT TGSQATMDER DATA SEQUENCE NRQIAEIGAS LIKHW 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 26 H HA 0.000 nan 4.556 nan 0.000 0.296 26 H C 0.000 175.289 175.328 -0.065 0.000 0.993 26 H CA 0.000 56.034 56.048 -0.023 0.000 1.023 26 H CB 0.000 29.762 29.762 -0.001 0.000 1.292 27 P HA -0.168 nan 4.420 nan 0.000 0.216 27 P C 1.159 178.475 177.300 0.026 0.000 1.154 27 P CA 1.424 64.495 63.100 -0.049 0.000 0.865 27 P CB 0.452 32.062 31.700 -0.151 0.000 0.789 28 E N -1.202 119.071 120.200 0.121 0.000 2.150 28 E HA -0.092 4.265 4.350 0.012 0.000 0.193 28 E C 1.910 178.475 176.600 -0.059 0.000 0.985 28 E CA 1.290 57.635 56.400 -0.093 0.000 0.814 28 E CB -1.192 28.216 29.700 -0.486 0.000 0.752 28 E HN 0.302 nan 8.360 nan 0.000 0.466 29 T N 1.747 116.293 114.554 -0.013 0.000 2.857 29 T HA -0.100 4.257 4.350 0.012 0.000 0.266 29 T C 1.887 176.460 174.700 -0.212 0.000 1.048 29 T CA 0.511 62.562 62.100 -0.082 0.000 1.139 29 T CB -0.187 68.661 68.868 -0.033 0.000 0.874 29 T HN 0.011 nan 8.240 nan 0.000 0.455 30 L N 1.314 122.445 121.223 -0.153 0.000 2.083 30 L HA -0.023 4.324 4.340 0.012 0.000 0.209 30 L C 2.431 179.158 176.870 -0.238 0.000 1.083 30 L CA 1.330 56.050 54.840 -0.199 0.000 0.752 30 L CB -0.683 41.329 42.059 -0.079 0.000 0.899 30 L HN 0.067 nan 8.230 nan 0.000 0.433 31 V N -0.400 119.420 119.914 -0.157 0.000 2.295 31 V HA -0.285 3.842 4.120 0.012 0.000 0.246 31 V C 2.654 178.649 176.094 -0.166 0.000 1.049 31 V CA 1.655 63.871 62.300 -0.141 0.000 1.024 31 V CB -0.656 31.116 31.823 -0.086 0.000 0.648 31 V HN 0.407 nan 8.190 nan 0.000 0.447 32 K N -0.249 120.055 120.400 -0.160 0.000 2.148 32 K HA -0.062 4.265 4.320 0.012 0.000 0.204 32 K C 2.074 178.548 176.600 -0.211 0.000 1.050 32 K CA 0.991 57.186 56.287 -0.154 0.000 0.942 32 K CB -0.590 31.835 32.500 -0.124 0.000 0.724 32 K HN 0.410 nan 8.250 nan 0.000 0.446 33 V N 1.672 121.396 119.914 -0.316 0.000 2.358 33 V HA -0.204 3.923 4.120 0.012 0.000 0.246 33 V C 2.196 178.048 176.094 -0.404 0.000 1.047 33 V CA 1.607 63.683 62.300 -0.374 0.000 1.035 33 V CB -0.314 31.201 31.823 -0.514 0.000 0.658 33 V HN 0.311 nan 8.190 nan 0.000 0.452 34 K N -0.189 119.919 120.400 -0.487 0.000 2.097 34 K HA -0.198 4.129 4.320 0.012 0.000 0.205 34 K C 1.910 178.394 176.600 -0.194 0.000 1.050 34 K CA 1.671 57.702 56.287 -0.428 0.000 0.938 34 K CB -0.248 32.024 32.500 -0.380 0.000 0.718 34 K HN 0.464 nan 8.250 nan 0.000 0.442 35 D N 0.741 121.046 120.400 -0.159 0.000 2.117 35 D HA -0.130 4.518 4.640 0.012 0.000 0.197 35 D C 1.776 178.035 176.300 -0.069 0.000 0.987 35 D CA 1.290 55.235 54.000 -0.093 0.000 0.829 35 D CB 0.084 40.833 40.800 -0.084 0.000 0.961 35 D HN 0.191 nan 8.370 nan 0.000 0.460 36 A N 0.295 123.065 122.820 -0.084 0.000 1.902 36 A HA -0.198 4.130 4.320 0.012 0.000 0.217 36 A C 2.148 179.724 177.584 -0.012 0.000 1.181 36 A CA 1.804 53.812 52.037 -0.047 0.000 0.623 36 A CB -0.790 18.176 19.000 -0.056 0.000 0.818 36 A HN 0.401 nan 8.150 nan 0.000 0.443 37 E N -0.417 119.776 120.200 -0.013 0.000 2.110 37 E HA -0.258 4.100 4.350 0.012 0.000 0.193 37 E C 1.621 178.247 176.600 0.044 0.000 0.988 37 E CA 1.410 57.842 56.400 0.054 0.000 0.804 37 E CB -0.156 29.610 29.700 0.109 0.000 0.745 37 E HN 0.610 nan 8.360 nan 0.000 0.458 38 D N -0.221 120.187 120.400 0.013 0.000 2.123 38 D HA -0.145 4.503 4.640 0.012 0.000 0.200 38 D C 1.937 178.245 176.300 0.013 0.000 0.976 38 D CA 1.159 55.168 54.000 0.015 0.000 0.831 38 D CB 0.120 40.920 40.800 -0.001 0.000 0.974 38 D HN 0.212 nan 8.370 nan 0.000 0.469 39 Q N -0.577 119.226 119.800 0.004 0.000 2.172 39 Q HA 0.015 4.362 4.340 0.012 0.000 0.200 39 Q C 2.132 178.141 176.000 0.014 0.000 0.964 39 Q CA 0.615 56.420 55.803 0.004 0.000 0.855 39 Q CB 0.211 28.946 28.738 -0.005 0.000 0.918 39 Q HN 0.397 nan 8.270 nan 0.000 0.444 40 L N -0.768 120.469 121.223 0.023 0.000 2.509 40 L HA 0.158 4.505 4.340 0.012 0.000 0.222 40 L C 1.046 177.942 176.870 0.043 0.000 1.123 40 L CA 0.286 55.147 54.840 0.034 0.000 0.856 40 L CB -0.092 41.994 42.059 0.046 0.000 0.985 40 L HN 0.307 nan 8.230 nan 0.000 0.456 41 G N 1.037 109.864 108.800 0.044 0.000 2.323 41 G HA2 -0.121 3.846 3.960 0.012 0.000 0.292 41 G HA3 -0.121 3.846 3.960 0.012 0.000 0.292 41 G C 0.066 175.003 174.900 0.062 0.000 1.040 41 G CA 0.376 45.504 45.100 0.047 0.000 0.942 41 G HN 0.620 nan 8.290 nan 0.000 0.506 42 A N -0.910 121.961 122.820 0.085 0.000 2.612 42 A HA 0.844 5.172 4.320 0.012 0.000 0.293 42 A C -0.104 177.578 177.584 0.163 0.000 1.075 42 A CA -0.867 51.236 52.037 0.109 0.000 0.680 42 A CB 1.095 20.160 19.000 0.110 0.000 1.279 42 A HN 0.419 nan 8.150 nan 0.000 0.411 43 R N 0.092 120.712 120.500 0.201 0.000 2.491 43 R HA 0.472 4.820 4.340 0.012 0.000 0.283 43 R C -0.616 175.958 176.300 0.456 0.000 1.072 43 R CA -0.326 55.959 56.100 0.309 0.000 1.048 43 R CB 0.267 30.712 30.300 0.241 0.000 0.983 43 R HN 0.449 nan 8.270 nan 0.000 0.450 44 V N 1.614 121.797 119.914 0.447 0.000 2.540 44 V HA 0.593 4.720 4.120 0.012 0.000 0.302 44 V C 0.526 176.838 176.094 0.364 0.000 1.035 44 V CA -0.899 61.585 62.300 0.307 0.000 0.873 44 V CB 2.186 34.128 31.823 0.198 0.000 0.992 44 V HN 0.868 nan 8.190 nan 0.000 0.428 45 G N 2.776 111.523 108.800 -0.088 0.000 2.388 45 G HA2 0.645 4.613 3.960 0.012 0.000 0.330 45 G HA3 0.645 4.613 3.960 0.012 0.000 0.330 45 G C -1.862 173.103 174.900 0.108 0.000 1.142 45 G CA -0.443 44.641 45.100 -0.026 0.000 0.908 45 G HN 0.629 nan 8.290 nan 0.000 0.473 46 Y N 1.359 121.718 120.300 0.098 0.000 2.519 46 Y HA 0.711 5.269 4.550 0.013 0.000 0.336 46 Y C -1.298 174.653 175.900 0.084 0.000 1.089 46 Y CA -1.155 56.986 58.100 0.069 0.000 1.025 46 Y CB 1.958 40.480 38.460 0.102 0.000 1.318 46 Y HN 0.631 nan 8.280 nan 0.000 0.452 47 I N 4.294 124.451 120.570 -0.690 0.000 2.842 47 I HA 0.387 4.564 4.170 0.012 0.000 0.297 47 I C -1.859 173.887 176.117 -0.618 0.000 1.380 47 I CA -0.466 60.563 61.300 -0.453 0.000 1.018 47 I CB 2.295 40.206 38.000 -0.148 0.000 1.311 47 I HN 0.771 nan 8.210 nan 0.000 0.439 48 E N 6.729 126.722 120.200 -0.345 0.000 2.234 48 E HA 0.625 4.983 4.350 0.012 0.000 0.266 48 E C -1.569 174.965 176.600 -0.111 0.000 0.877 48 E CA -0.721 55.551 56.400 -0.213 0.000 0.758 48 E CB 2.833 32.475 29.700 -0.097 0.000 1.170 48 E HN 0.381 nan 8.360 nan 0.000 0.415 49 L N 1.930 123.104 121.223 -0.082 0.000 2.381 49 L HA 0.382 4.729 4.340 0.012 0.000 0.268 49 L C -0.527 176.316 176.870 -0.045 0.000 0.997 49 L CA -1.127 53.681 54.840 -0.053 0.000 0.818 49 L CB 2.040 44.077 42.059 -0.036 0.000 1.310 49 L HN 0.548 nan 8.230 nan 0.000 0.416 50 D N 1.177 121.549 120.400 -0.046 0.000 2.390 50 D HA 0.090 4.737 4.640 0.012 0.000 0.249 50 D C 0.709 176.999 176.300 -0.017 0.000 1.144 50 D CA -0.283 53.692 54.000 -0.041 0.000 0.880 50 D CB 1.291 42.065 40.800 -0.043 0.000 1.182 50 D HN 0.369 nan 8.370 nan 0.000 0.451 51 L N 4.379 125.602 121.223 -0.000 0.000 2.046 51 L HA -0.077 4.270 4.340 0.012 0.000 0.208 51 L C 1.455 178.321 176.870 -0.007 0.000 1.077 51 L CA 1.815 56.658 54.840 0.005 0.000 0.747 51 L CB -0.689 41.381 42.059 0.018 0.000 0.896 51 L HN 0.584 nan 8.230 nan 0.000 0.432 52 N N -1.354 117.340 118.700 -0.011 0.000 2.109 52 N HA -0.157 4.590 4.740 0.012 0.000 0.188 52 N C 1.717 177.217 175.510 -0.016 0.000 1.034 52 N CA 1.395 54.435 53.050 -0.016 0.000 0.846 52 N CB -0.044 38.433 38.487 -0.017 0.000 1.010 52 N HN 0.479 nan 8.380 nan 0.000 0.425 53 S N -0.684 115.005 115.700 -0.018 0.000 2.458 53 S HA 0.186 4.664 4.470 0.012 0.000 0.223 53 S C 1.606 176.196 174.600 -0.018 0.000 1.019 53 S CA 0.714 58.904 58.200 -0.018 0.000 0.937 53 S CB 0.475 63.663 63.200 -0.020 0.000 0.788 53 S HN 0.459 nan 8.310 nan 0.000 0.511 54 G N 1.199 109.988 108.800 -0.019 0.000 2.179 54 G HA2 -0.262 3.705 3.960 0.012 0.000 0.260 54 G HA3 -0.262 3.705 3.960 0.012 0.000 0.260 54 G C -0.047 174.840 174.900 -0.021 0.000 0.977 54 G CA 0.254 45.343 45.100 -0.018 0.000 0.641 54 G HN 0.608 nan 8.290 nan 0.000 0.533 55 K N 0.212 120.598 120.400 -0.023 0.000 2.326 55 K HA 0.471 4.798 4.320 0.012 0.000 0.275 55 K C 0.809 177.394 176.600 -0.026 0.000 1.018 55 K CA -0.400 55.873 56.287 -0.022 0.000 0.962 55 K CB 0.958 33.444 32.500 -0.023 0.000 0.953 55 K HN 0.285 nan 8.250 nan 0.000 0.475 56 I N 4.735 125.292 120.570 -0.020 0.000 2.505 56 I HA -0.090 4.087 4.170 0.012 0.000 0.287 56 I C 1.186 177.293 176.117 -0.017 0.000 1.104 56 I CA 0.122 61.411 61.300 -0.019 0.000 1.387 56 I CB 0.337 38.334 38.000 -0.007 0.000 1.404 56 I HN 0.535 nan 8.210 nan 0.000 0.528 57 L N 4.593 125.801 121.223 -0.025 0.000 2.298 57 L HA 0.196 4.543 4.340 0.012 0.000 0.209 57 L C 0.577 177.457 176.870 0.017 0.000 1.084 57 L CA 0.648 55.475 54.840 -0.022 0.000 0.816 57 L CB -0.050 41.975 42.059 -0.057 0.000 0.967 57 L HN 0.589 nan 8.230 nan 0.000 0.460 58 E N -0.402 119.830 120.200 0.053 0.000 2.390 58 E HA 0.467 4.824 4.350 0.012 0.000 0.280 58 E C -1.332 175.376 176.600 0.179 0.000 0.992 58 E CA -0.468 56.017 56.400 0.142 0.000 0.790 58 E CB 1.945 31.792 29.700 0.245 0.000 1.248 58 E HN 0.041 nan 8.360 nan 0.000 0.447 59 S N 1.712 117.562 115.700 0.249 0.000 2.567 59 S HA 0.792 5.269 4.470 0.012 0.000 0.270 59 S C -1.681 173.151 174.600 0.386 0.000 1.152 59 S CA -0.894 57.472 58.200 0.276 0.000 0.835 59 S CB 0.913 64.193 63.200 0.132 0.000 1.115 59 S HN 0.514 nan 8.310 nan 0.000 0.459 60 F N 1.893 121.965 119.950 0.204 0.000 2.630 60 F HA 0.585 5.121 4.527 0.015 0.000 0.325 60 F C 0.249 176.155 175.800 0.177 0.000 1.184 60 F CA -0.453 57.645 58.000 0.164 0.000 1.011 60 F CB 1.602 40.694 39.000 0.155 0.000 1.268 60 F HN 0.925 nan 8.300 nan 0.000 0.480 61 R N 3.720 123.995 120.500 -0.374 0.000 3.416 61 R HA -0.159 4.189 4.340 0.012 0.000 0.263 61 R C -2.088 174.262 176.300 0.084 0.000 1.053 61 R CA 0.680 56.687 56.100 -0.155 0.000 0.705 61 R CB -1.307 28.964 30.300 -0.049 0.000 1.124 61 R HN 0.499 nan 8.270 nan 0.000 0.444 62 P HA -0.164 nan 4.420 nan 0.000 0.220 62 P C 0.382 177.739 177.300 0.096 0.000 1.148 62 P CA 1.346 64.502 63.100 0.093 0.000 0.803 62 P CB 0.258 31.994 31.700 0.060 0.000 0.782 63 E N -0.296 119.942 120.200 0.063 0.000 2.501 63 E HA 0.157 4.515 4.350 0.012 0.000 0.201 63 E C 0.297 176.922 176.600 0.041 0.000 1.016 63 E CA -0.013 56.416 56.400 0.048 0.000 0.920 63 E CB 0.313 30.023 29.700 0.017 0.000 1.023 63 E HN 0.505 nan 8.360 nan 0.000 0.474 64 E N 1.262 121.506 120.200 0.073 0.000 2.277 64 E HA 0.290 4.647 4.350 0.012 0.000 0.274 64 E C -0.018 176.566 176.600 -0.027 0.000 1.022 64 E CA -0.452 55.936 56.400 -0.019 0.000 0.853 64 E CB 1.440 31.095 29.700 -0.075 0.000 1.086 64 E HN -0.121 nan 8.360 nan 0.000 0.397 65 R N 1.787 122.176 120.500 -0.186 0.000 2.441 65 R HA 0.397 4.744 4.340 0.012 0.000 0.284 65 R C -0.785 175.248 176.300 -0.445 0.000 1.070 65 R CA 0.071 56.066 56.100 -0.174 0.000 1.047 65 R CB 0.505 30.724 30.300 -0.135 0.000 1.016 65 R HN 0.336 nan 8.270 nan 0.000 0.477 66 F N 1.711 121.561 119.950 -0.167 0.000 2.601 66 F HA 0.345 4.880 4.527 0.013 0.000 0.309 66 F C -2.133 173.483 175.800 -0.307 0.000 1.089 66 F CA -2.748 55.121 58.000 -0.218 0.000 0.940 66 F CB 1.959 40.783 39.000 -0.294 0.000 1.273 66 F HN 0.305 nan 8.300 nan 0.000 0.450 67 P HA 0.209 nan 4.420 nan 0.000 0.267 67 P C 0.473 177.702 177.300 -0.119 0.000 1.205 67 P CA 0.132 63.205 63.100 -0.045 0.000 0.765 67 P CB 0.603 32.317 31.700 0.024 0.000 0.828 68 M N 2.157 121.708 119.600 -0.082 0.000 2.254 68 M HA -0.082 4.405 4.480 0.012 0.000 0.265 68 M C 0.931 177.360 176.300 0.214 0.000 1.066 68 M CA 1.375 56.693 55.300 0.030 0.000 1.123 68 M CB -0.412 32.262 32.600 0.123 0.000 1.388 68 M HN 0.455 nan 8.290 nan 0.000 0.425 69 M N -1.684 118.019 119.600 0.170 0.000 7.319 69 M HA -0.360 4.127 4.480 0.012 0.000 0.104 69 M C 1.083 177.581 176.300 0.330 0.000 0.480 69 M CA 1.134 56.558 55.300 0.207 0.000 1.311 69 M CB -1.352 31.354 32.600 0.178 0.000 0.421 69 M HN 0.005 nan 8.290 nan 0.000 0.175 70 S N -0.136 115.707 115.700 0.238 0.000 2.500 70 S HA -0.093 4.385 4.470 0.012 0.000 0.239 70 S C 1.583 176.221 174.600 0.063 0.000 0.989 70 S CA 1.566 59.862 58.200 0.159 0.000 0.951 70 S CB -0.712 62.531 63.200 0.072 0.000 0.759 70 S HN 0.786 nan 8.310 nan 0.000 0.523 71 T N 0.330 114.982 114.554 0.163 0.000 2.977 71 T HA -0.132 4.225 4.350 0.012 0.000 0.271 71 T C 1.545 176.313 174.700 0.114 0.000 1.105 71 T CA 0.977 63.155 62.100 0.130 0.000 1.116 71 T CB -0.823 68.181 68.868 0.227 0.000 0.878 71 T HN 0.583 nan 8.240 nan 0.000 0.509 72 F N 1.899 121.897 119.950 0.081 0.000 2.333 72 F HA 0.248 4.782 4.527 0.012 0.000 0.300 72 F C 1.896 177.714 175.800 0.029 0.000 1.083 72 F CA 0.263 58.295 58.000 0.054 0.000 1.395 72 F CB -0.515 38.500 39.000 0.025 0.000 1.056 72 F HN 0.035 nan 8.300 nan 0.000 0.529 73 K N 0.825 120.660 120.400 -0.942 0.000 2.211 73 K HA -0.093 4.234 4.320 0.012 0.000 0.204 73 K C 2.020 178.411 176.600 -0.349 0.000 1.047 73 K CA 1.349 57.126 56.287 -0.849 0.000 0.935 73 K CB -0.351 31.759 32.500 -0.650 0.000 0.728 73 K HN 0.307 nan 8.250 nan 0.000 0.452 74 V N 1.539 121.352 119.914 -0.169 0.000 2.453 74 V HA -0.189 3.938 4.120 0.012 0.000 0.247 74 V C 2.062 178.163 176.094 0.012 0.000 1.048 74 V CA 1.411 63.690 62.300 -0.036 0.000 1.049 74 V CB -0.343 31.496 31.823 0.027 0.000 0.672 74 V HN 0.276 nan 8.190 nan 0.000 0.457 75 L N -0.649 120.599 121.223 0.043 0.000 2.056 75 L HA -0.165 4.182 4.340 0.012 0.000 0.207 75 L C 2.493 179.385 176.870 0.038 0.000 1.078 75 L CA 1.221 56.134 54.840 0.121 0.000 0.749 75 L CB -0.721 41.459 42.059 0.201 0.000 0.901 75 L HN 0.351 nan 8.230 nan 0.000 0.433 76 L N -0.095 121.125 121.223 -0.006 0.000 2.012 76 L HA -0.217 4.130 4.340 0.012 0.000 0.210 76 L C 2.444 179.235 176.870 -0.133 0.000 1.073 76 L CA 1.871 56.674 54.840 -0.061 0.000 0.748 76 L CB -0.651 41.367 42.059 -0.068 0.000 0.891 76 L HN 0.236 nan 8.230 nan 0.000 0.431 77 c N 0.106 118.640 118.600 -0.109 0.000 2.448 77 c HA 0.078 4.655 4.570 0.012 0.000 0.280 77 c C 2.719 176.818 174.090 0.016 0.000 1.398 77 c CA 0.348 56.646 56.329 -0.052 0.000 1.774 77 c CB -1.871 40.602 42.510 -0.061 0.000 1.888 77 c HN 0.777 nan 8.230 nan 0.000 0.519 78 G N 0.578 109.370 108.800 -0.012 0.000 2.402 78 G HA2 -0.016 3.951 3.960 0.012 0.000 0.216 78 G HA3 -0.016 3.951 3.960 0.012 0.000 0.216 78 G C 1.870 176.607 174.900 -0.271 0.000 1.162 78 G CA 0.933 46.034 45.100 0.003 0.000 0.777 78 G HN 0.572 nan 8.290 nan 0.000 0.539 79 A N 0.106 122.507 122.820 -0.698 0.000 1.933 79 A HA 0.112 4.439 4.320 0.012 0.000 0.218 79 A C 2.583 179.881 177.584 -0.476 0.000 1.175 79 A CA 1.699 52.992 52.037 -1.241 0.000 0.628 79 A CB -0.543 17.767 19.000 -1.151 0.000 0.814 79 A HN 0.238 nan 8.150 nan 0.000 0.444 80 V N 0.015 119.780 119.914 -0.248 0.000 2.307 80 V HA -0.235 3.892 4.120 0.012 0.000 0.245 80 V C 2.536 178.611 176.094 -0.031 0.000 1.045 80 V CA 1.909 64.148 62.300 -0.100 0.000 1.024 80 V CB -0.677 31.114 31.823 -0.052 0.000 0.651 80 V HN 0.577 nan 8.190 nan 0.000 0.449 81 L N -0.205 121.022 121.223 0.007 0.000 2.131 81 L HA -0.159 4.189 4.340 0.012 0.000 0.210 81 L C 2.683 179.570 176.870 0.029 0.000 1.092 81 L CA 1.656 56.524 54.840 0.047 0.000 0.759 81 L CB -0.569 41.535 42.059 0.075 0.000 0.903 81 L HN 0.379 nan 8.230 nan 0.000 0.435 82 S N -0.048 115.658 115.700 0.010 0.000 2.368 82 S HA -0.180 4.297 4.470 0.012 0.000 0.225 82 S C 2.143 176.775 174.600 0.054 0.000 1.030 82 S CA 1.224 59.471 58.200 0.077 0.000 0.999 82 S CB -0.041 63.273 63.200 0.189 0.000 0.844 82 S HN 0.332 nan 8.310 nan 0.000 0.459 83 R N 0.047 120.555 120.500 0.014 0.000 2.096 83 R HA -0.014 4.333 4.340 0.012 0.000 0.235 83 R C 2.256 178.572 176.300 0.026 0.000 1.127 83 R CA 1.464 57.577 56.100 0.022 0.000 0.968 83 R CB -0.521 29.780 30.300 0.000 0.000 0.861 83 R HN 0.315 nan 8.270 nan 0.000 0.440 84 V N 1.470 121.400 119.914 0.025 0.000 2.295 84 V HA -0.251 3.876 4.120 0.012 0.000 0.246 84 V C 1.461 177.571 176.094 0.027 0.000 1.049 84 V CA 1.965 64.282 62.300 0.028 0.000 1.024 84 V CB -0.414 31.430 31.823 0.035 0.000 0.648 84 V HN 0.272 nan 8.190 nan 0.000 0.447 85 D N 0.506 120.924 120.400 0.030 0.000 2.178 85 D HA -0.093 4.554 4.640 0.012 0.000 0.201 85 D C 2.004 178.323 176.300 0.031 0.000 0.980 85 D CA 1.557 55.575 54.000 0.029 0.000 0.842 85 D CB -0.228 40.595 40.800 0.038 0.000 0.948 85 D HN 0.479 nan 8.370 nan 0.000 0.472 86 A N -0.464 122.378 122.820 0.038 0.000 2.238 86 A HA 0.401 4.728 4.320 0.012 0.000 0.208 86 A C 1.777 179.379 177.584 0.030 0.000 1.177 86 A CA 1.047 53.106 52.037 0.037 0.000 0.804 86 A CB -0.196 18.833 19.000 0.047 0.000 0.823 86 A HN 0.241 nan 8.150 nan 0.000 0.482 87 G N -1.007 107.809 108.800 0.027 0.000 2.143 87 G HA2 -0.309 3.658 3.960 0.012 0.000 0.249 87 G HA3 -0.309 3.658 3.960 0.012 0.000 0.249 87 G C 0.535 175.450 174.900 0.024 0.000 0.981 87 G CA 0.614 45.728 45.100 0.023 0.000 0.665 87 G HN 0.600 nan 8.290 nan 0.000 0.528 88 Q N -0.785 119.031 119.800 0.027 0.000 2.319 88 Q HA 0.402 4.749 4.340 0.012 0.000 0.202 88 Q C 0.656 176.670 176.000 0.024 0.000 0.896 88 Q CA 0.907 56.726 55.803 0.027 0.000 0.942 88 Q CB 0.719 29.476 28.738 0.030 0.000 1.083 88 Q HN 0.529 nan 8.270 nan 0.000 0.510 89 E N 0.173 120.387 120.200 0.023 0.000 2.412 89 E HA 0.279 4.636 4.350 0.012 0.000 0.279 89 E C -1.830 174.785 176.600 0.025 0.000 0.984 89 E CA -0.532 55.881 56.400 0.022 0.000 0.788 89 E CB 1.412 31.123 29.700 0.018 0.000 1.277 89 E HN -0.154 nan 8.360 nan 0.000 0.455 90 Q N 2.150 121.966 119.800 0.026 0.000 2.304 90 Q HA 0.441 4.789 4.340 0.012 0.000 0.270 90 Q C 0.257 176.278 176.000 0.036 0.000 1.035 90 Q CA -0.318 55.502 55.803 0.028 0.000 0.781 90 Q CB 1.926 30.678 28.738 0.023 0.000 1.261 90 Q HN 0.638 nan 8.270 nan 0.000 0.444 91 L N 0.575 121.827 121.223 0.049 0.000 2.187 91 L HA -0.095 4.252 4.340 0.012 0.000 0.213 91 L C 1.532 178.433 176.870 0.053 0.000 1.100 91 L CA 1.549 56.434 54.840 0.074 0.000 0.765 91 L CB -0.063 42.056 42.059 0.099 0.000 0.904 91 L HN 0.911 nan 8.230 nan 0.000 0.437 92 G N -0.715 108.106 108.800 0.035 0.000 2.985 92 G HA2 -0.044 3.923 3.960 0.012 0.000 0.209 92 G HA3 -0.044 3.923 3.960 0.012 0.000 0.209 92 G C 0.776 175.682 174.900 0.011 0.000 1.165 92 G CA -0.462 44.651 45.100 0.022 0.000 0.776 92 G HN 0.164 nan 8.290 nan 0.000 0.541 93 R N 0.814 121.321 120.500 0.011 0.000 2.489 93 R HA 0.255 4.602 4.340 0.012 0.000 0.287 93 R C 0.148 176.436 176.300 -0.019 0.000 1.053 93 R CA -0.495 55.608 56.100 0.004 0.000 1.036 93 R CB 0.354 30.660 30.300 0.011 0.000 0.966 93 R HN 0.129 nan 8.270 nan 0.000 0.432 94 R N 5.150 125.629 120.500 -0.035 0.000 2.297 94 R HA 0.242 4.589 4.340 0.012 0.000 0.308 94 R C -0.625 175.584 176.300 -0.152 0.000 1.029 94 R CA -0.562 55.472 56.100 -0.110 0.000 0.929 94 R CB 0.699 30.917 30.300 -0.136 0.000 1.046 94 R HN 0.484 nan 8.270 nan 0.000 0.461 95 I N 5.126 125.598 120.570 -0.164 0.000 2.339 95 I HA 0.280 4.458 4.170 0.012 0.000 0.290 95 I C 0.061 176.113 176.117 -0.108 0.000 0.994 95 I CA -0.586 60.669 61.300 -0.074 0.000 1.191 95 I CB 1.214 39.220 38.000 0.010 0.000 1.343 95 I HN 0.613 nan 8.210 nan 0.000 0.458 96 H N 6.649 125.809 119.070 0.150 0.000 2.479 96 H HA 0.585 5.148 4.556 0.012 0.000 0.335 96 H C -0.865 174.576 175.328 0.190 0.000 1.142 96 H CA -0.102 56.000 56.048 0.089 0.000 1.234 96 H CB 2.110 31.874 29.762 0.003 0.000 1.503 96 H HN 0.555 nan 8.280 nan 0.000 0.510 97 Y N -1.399 118.978 120.300 0.128 0.000 2.705 97 Y HA 0.495 5.053 4.550 0.012 0.000 0.332 97 Y C -0.504 175.431 175.900 0.058 0.000 1.221 97 Y CA -1.218 56.924 58.100 0.069 0.000 1.059 97 Y CB 0.656 39.139 38.460 0.040 0.000 1.298 97 Y HN 0.560 nan 8.280 nan 0.000 0.459 98 S N -0.438 115.351 115.700 0.148 0.000 2.806 98 S HA 0.331 4.808 4.470 0.012 0.000 0.315 98 S C 0.597 175.262 174.600 0.108 0.000 1.127 98 S CA -0.198 58.032 58.200 0.049 0.000 0.918 98 S CB 1.774 64.994 63.200 0.034 0.000 1.240 98 S HN 0.881 nan 8.310 nan 0.000 0.552 99 Q N 0.937 120.768 119.800 0.051 0.000 2.226 99 Q HA -0.053 4.294 4.340 0.012 0.000 0.204 99 Q C 1.354 177.387 176.000 0.055 0.000 0.975 99 Q CA 1.981 57.818 55.803 0.057 0.000 0.866 99 Q CB -0.563 28.190 28.738 0.024 0.000 0.915 99 Q HN 0.706 nan 8.270 nan 0.000 0.440 100 N N 0.529 119.255 118.700 0.043 0.000 2.381 100 N HA -0.117 4.631 4.740 0.012 0.000 0.182 100 N C 0.399 175.922 175.510 0.023 0.000 1.025 100 N CA 1.265 54.329 53.050 0.023 0.000 0.888 100 N CB -0.011 38.482 38.487 0.010 0.000 0.965 100 N HN 0.423 nan 8.380 nan 0.000 0.438 101 D N 0.508 120.944 120.400 0.061 0.000 2.333 101 D HA 0.073 4.721 4.640 0.012 0.000 0.208 101 D C 0.661 176.980 176.300 0.032 0.000 0.984 101 D CA 0.070 54.097 54.000 0.044 0.000 0.873 101 D CB 0.608 41.468 40.800 0.100 0.000 0.935 101 D HN 0.206 nan 8.370 nan 0.000 0.521 102 L N 1.666 122.925 121.223 0.060 0.000 2.416 102 L HA 0.154 4.502 4.340 0.012 0.000 0.272 102 L C 0.504 177.390 176.870 0.027 0.000 1.161 102 L CA -0.348 54.519 54.840 0.045 0.000 0.845 102 L CB 1.110 43.208 42.059 0.065 0.000 1.119 102 L HN -0.170 nan 8.230 nan 0.000 0.464 103 V N -0.017 119.914 119.914 0.027 0.000 3.164 103 V HA 0.508 4.635 4.120 0.012 0.000 0.313 103 V C -0.247 175.879 176.094 0.053 0.000 1.188 103 V CA -1.099 61.225 62.300 0.040 0.000 1.058 103 V CB 1.689 33.544 31.823 0.053 0.000 1.110 103 V HN 0.840 nan 8.190 nan 0.000 0.453 104 E N 0.446 120.690 120.200 0.074 0.000 2.436 104 E HA 0.029 4.387 4.350 0.012 0.000 0.262 104 E C -0.379 176.317 176.600 0.161 0.000 1.063 104 E CA -0.063 56.398 56.400 0.103 0.000 0.944 104 E CB 0.006 29.770 29.700 0.106 0.000 0.950 104 E HN 1.241 nan 8.360 nan 0.000 0.444 105 Y N 1.395 121.711 120.300 0.027 0.000 2.987 105 Y HA -0.250 4.307 4.550 0.012 0.000 0.177 105 Y C -1.154 174.757 175.900 0.019 0.000 1.560 105 Y CA 1.027 59.141 58.100 0.023 0.000 0.893 105 Y CB -1.329 37.147 38.460 0.026 0.000 1.372 105 Y HN 0.497 nan 8.280 nan 0.000 0.397 106 S N 4.500 120.033 115.700 -0.280 0.000 2.204 106 S HA 0.208 4.685 4.470 0.012 0.000 0.178 106 S C -1.210 173.240 174.600 -0.250 0.000 1.493 106 S CA -0.154 57.903 58.200 -0.239 0.000 1.266 106 S CB 1.072 64.219 63.200 -0.089 0.000 1.232 106 S HN 0.485 nan 8.310 nan 0.000 0.406 107 P HA -0.093 nan 4.420 nan 0.000 0.218 107 P C 1.195 178.419 177.300 -0.127 0.000 1.148 107 P CA 1.001 63.946 63.100 -0.259 0.000 0.822 107 P CB 0.171 31.672 31.700 -0.332 0.000 0.784 108 V N 0.473 120.326 119.914 -0.102 0.000 2.436 108 V HA -0.107 4.021 4.120 0.012 0.000 0.240 108 V C 2.871 179.042 176.094 0.127 0.000 1.040 108 V CA 2.353 64.664 62.300 0.018 0.000 1.052 108 V CB -1.903 29.927 31.823 0.012 0.000 0.707 108 V HN 0.208 nan 8.190 nan 0.000 0.469 109 T N -1.381 113.211 114.554 0.064 0.000 2.881 109 T HA -0.205 4.152 4.350 0.012 0.000 0.270 109 T C 1.541 176.382 174.700 0.235 0.000 1.068 109 T CA 1.539 63.732 62.100 0.155 0.000 1.131 109 T CB -0.422 68.393 68.868 -0.087 0.000 0.871 109 T HN 0.543 nan 8.240 nan 0.000 0.479 110 E N 1.247 121.501 120.200 0.089 0.000 2.265 110 E HA -0.073 4.284 4.350 0.012 0.000 0.196 110 E C 1.888 178.494 176.600 0.010 0.000 0.996 110 E CA 0.767 57.203 56.400 0.059 0.000 0.832 110 E CB -0.041 29.656 29.700 -0.004 0.000 0.756 110 E HN 0.599 nan 8.360 nan 0.000 0.491 111 K N -0.116 120.252 120.400 -0.054 0.000 2.374 111 K HA 0.064 4.392 4.320 0.012 0.000 0.196 111 K C 0.502 176.834 176.600 -0.446 0.000 1.023 111 K CA 0.253 56.387 56.287 -0.255 0.000 1.103 111 K CB 0.498 32.782 32.500 -0.360 0.000 0.848 111 K HN 0.165 nan 8.250 nan 0.000 0.528 112 H N 0.287 119.396 119.070 0.065 0.000 2.492 112 H HA 0.170 4.734 4.556 0.012 0.000 0.264 112 H C 1.242 176.492 175.328 -0.130 0.000 1.150 112 H CA -0.114 55.952 56.048 0.030 0.000 0.962 112 H CB 0.380 30.206 29.762 0.105 0.000 1.766 112 H HN 0.035 nan 8.280 nan 0.000 0.589 113 L N 0.603 121.758 121.223 -0.113 0.000 2.131 113 L HA -0.149 4.198 4.340 0.012 0.000 0.210 113 L C 2.730 179.475 176.870 -0.208 0.000 1.092 113 L CA 1.953 56.608 54.840 -0.308 0.000 0.759 113 L CB -0.338 41.628 42.059 -0.155 0.000 0.903 113 L HN 0.318 nan 8.230 nan 0.000 0.435 114 T N -4.319 110.182 114.554 -0.088 0.000 2.851 114 T HA -0.095 4.262 4.350 0.012 0.000 0.262 114 T C 1.405 176.117 174.700 0.020 0.000 1.043 114 T CA 1.066 63.140 62.100 -0.042 0.000 1.140 114 T CB -0.138 68.713 68.868 -0.027 0.000 0.872 114 T HN 0.202 nan 8.240 nan 0.000 0.446 115 D N 1.206 121.646 120.400 0.068 0.000 2.367 115 D HA 0.332 4.980 4.640 0.012 0.000 0.207 115 D C 1.415 177.792 176.300 0.127 0.000 1.034 115 D CA 0.881 54.960 54.000 0.130 0.000 0.861 115 D CB 0.273 41.145 40.800 0.120 0.000 0.943 115 D HN 0.717 nan 8.370 nan 0.000 0.515 116 G N 0.989 109.813 108.800 0.039 0.000 2.741 116 G HA2 -0.213 3.755 3.960 0.012 0.000 0.222 116 G HA3 -0.213 3.755 3.960 0.012 0.000 0.222 116 G C -0.524 174.370 174.900 -0.011 0.000 1.364 116 G CA -0.335 44.718 45.100 -0.078 0.000 0.866 116 G HN 0.130 nan 8.290 nan 0.000 0.555 117 M N 0.418 120.012 119.600 -0.010 0.000 2.470 117 M HA 0.471 4.958 4.480 0.012 0.000 0.285 117 M C 0.556 176.800 176.300 -0.092 0.000 1.213 117 M CA -0.316 54.934 55.300 -0.084 0.000 0.901 117 M CB 2.687 35.246 32.600 -0.067 0.000 1.718 117 M HN 1.143 nan 8.290 nan 0.000 0.469 118 T N -1.187 113.311 114.554 -0.093 0.000 2.828 118 T HA 0.313 4.670 4.350 0.012 0.000 0.290 118 T C 1.104 175.771 174.700 -0.056 0.000 1.019 118 T CA -0.865 61.199 62.100 -0.061 0.000 1.031 118 T CB 0.906 69.755 68.868 -0.031 0.000 1.001 118 T HN 0.411 nan 8.240 nan 0.000 0.531 119 V N 2.180 122.076 119.914 -0.030 0.000 2.324 119 V HA -0.242 3.886 4.120 0.012 0.000 0.250 119 V C 3.021 179.098 176.094 -0.028 0.000 1.060 119 V CA 2.522 64.804 62.300 -0.031 0.000 1.042 119 V CB -1.164 30.662 31.823 0.004 0.000 0.650 119 V HN 0.996 nan 8.190 nan 0.000 0.450 120 R N 0.669 121.203 120.500 0.056 0.000 2.092 120 R HA -0.169 4.178 4.340 0.012 0.000 0.231 120 R C 1.958 178.270 176.300 0.020 0.000 1.119 120 R CA 2.008 58.217 56.100 0.183 0.000 0.970 120 R CB -0.566 29.895 30.300 0.268 0.000 0.864 120 R HN 0.528 nan 8.270 nan 0.000 0.440 121 E N 0.988 121.164 120.200 -0.039 0.000 2.150 121 E HA -0.084 4.274 4.350 0.012 0.000 0.193 121 E C 2.082 178.567 176.600 -0.190 0.000 0.985 121 E CA 1.085 57.423 56.400 -0.102 0.000 0.814 121 E CB -0.034 29.593 29.700 -0.123 0.000 0.752 121 E HN 0.365 nan 8.360 nan 0.000 0.466 122 L N 0.050 121.153 121.223 -0.200 0.000 2.072 122 L HA -0.171 4.176 4.340 0.012 0.000 0.205 122 L C 2.531 179.188 176.870 -0.356 0.000 1.079 122 L CA 0.592 55.292 54.840 -0.235 0.000 0.752 122 L CB -0.262 41.684 42.059 -0.188 0.000 0.906 122 L HN 0.289 nan 8.230 nan 0.000 0.436 123 c N -1.213 117.076 118.600 -0.519 0.000 2.425 123 c HA -0.164 4.413 4.570 0.012 0.000 0.277 123 c C 3.362 176.810 174.090 -1.069 0.000 1.280 123 c CA 1.386 57.180 56.329 -0.893 0.000 1.744 123 c CB -0.499 41.136 42.510 -1.459 0.000 1.989 123 c HN 0.572 nan 8.230 nan 0.000 0.491 124 S N 0.451 115.560 115.700 -0.985 0.000 2.368 124 S HA -0.112 4.365 4.470 0.012 0.000 0.225 124 S C 2.024 176.416 174.600 -0.346 0.000 1.030 124 S CA 1.669 59.469 58.200 -0.667 0.000 0.999 124 S CB -0.281 62.772 63.200 -0.244 0.000 0.844 124 S HN 0.614 nan 8.310 nan 0.000 0.459 125 A N 1.264 123.918 122.820 -0.277 0.000 1.898 125 A HA 0.264 4.591 4.320 0.012 0.000 0.216 125 A C 2.463 179.937 177.584 -0.183 0.000 1.181 125 A CA 1.754 53.684 52.037 -0.179 0.000 0.620 125 A CB -1.351 17.561 19.000 -0.146 0.000 0.819 125 A HN 0.750 nan 8.150 nan 0.000 0.442 126 A N -0.197 122.475 122.820 -0.246 0.000 1.902 126 A HA -0.063 4.264 4.320 0.012 0.000 0.217 126 A C 2.136 179.599 177.584 -0.202 0.000 1.181 126 A CA 1.628 53.532 52.037 -0.222 0.000 0.623 126 A CB -0.506 18.325 19.000 -0.282 0.000 0.818 126 A HN 0.493 nan 8.150 nan 0.000 0.443 127 I N -0.454 119.967 120.570 -0.248 0.000 2.339 127 I HA -0.143 4.034 4.170 0.012 0.000 0.245 127 I C 2.789 178.858 176.117 -0.080 0.000 1.096 127 I CA 1.683 62.886 61.300 -0.161 0.000 1.408 127 I CB -0.326 37.583 38.000 -0.152 0.000 1.092 127 I HN 0.519 nan 8.210 nan 0.000 0.423 128 T N -1.750 112.755 114.554 -0.082 0.000 2.985 128 T HA 0.014 4.372 4.350 0.012 0.000 0.266 128 T C 1.508 176.208 174.700 -0.001 0.000 1.076 128 T CA 0.702 62.788 62.100 -0.023 0.000 1.135 128 T CB 0.175 69.039 68.868 -0.006 0.000 0.890 128 T HN 0.061 nan 8.240 nan 0.000 0.480 129 M N 0.350 119.946 119.600 -0.007 0.000 2.306 129 M HA 0.403 4.890 4.480 0.012 0.000 0.292 129 M C 0.714 177.109 176.300 0.159 0.000 1.018 129 M CA 0.058 55.389 55.300 0.050 0.000 1.007 129 M CB 0.027 32.616 32.600 -0.018 0.000 1.510 129 M HN 0.286 nan 8.290 nan 0.000 0.537 130 S N 1.929 117.685 115.700 0.094 0.000 3.635 130 S HA -0.127 4.350 4.470 0.012 0.000 0.328 130 S C 0.196 174.922 174.600 0.210 0.000 1.135 130 S CA 0.588 58.881 58.200 0.155 0.000 0.942 130 S CB -1.435 61.902 63.200 0.228 0.000 0.930 130 S HN 0.635 nan 8.310 nan 0.000 0.512 131 D N 0.971 121.382 120.400 0.019 0.000 2.412 131 D HA 0.075 4.723 4.640 0.012 0.000 0.257 131 D C 1.173 177.469 176.300 -0.005 0.000 1.217 131 D CA -0.016 53.939 54.000 -0.075 0.000 0.897 131 D CB 0.350 41.069 40.800 -0.135 0.000 1.132 131 D HN 0.217 nan 8.370 nan 0.000 0.493 132 N N 2.161 120.896 118.700 0.058 0.000 2.171 132 N HA -0.108 4.639 4.740 0.012 0.000 0.184 132 N C 1.544 177.090 175.510 0.060 0.000 1.021 132 N CA 1.028 54.142 53.050 0.107 0.000 0.854 132 N CB -0.124 38.458 38.487 0.159 0.000 0.994 132 N HN 0.431 nan 8.380 nan 0.000 0.426 133 T N 0.913 115.462 114.554 -0.009 0.000 2.867 133 T HA 0.005 4.362 4.350 0.012 0.000 0.268 133 T C 1.944 176.575 174.700 -0.115 0.000 1.057 133 T CA 1.106 63.172 62.100 -0.057 0.000 1.136 133 T CB -0.241 68.560 68.868 -0.113 0.000 0.874 133 T HN 0.298 nan 8.240 nan 0.000 0.466 134 A N 1.602 124.340 122.820 -0.137 0.000 1.908 134 A HA 0.100 4.427 4.320 0.012 0.000 0.218 134 A C 2.651 180.174 177.584 -0.102 0.000 1.181 134 A CA 1.873 53.809 52.037 -0.167 0.000 0.627 134 A CB -1.130 17.766 19.000 -0.174 0.000 0.818 134 A HN 0.506 nan 8.150 nan 0.000 0.445 135 A N 0.146 122.938 122.820 -0.046 0.000 1.902 135 A HA -0.204 4.123 4.320 0.012 0.000 0.217 135 A C 1.946 179.612 177.584 0.136 0.000 1.181 135 A CA 1.893 53.940 52.037 0.016 0.000 0.623 135 A CB -0.649 18.395 19.000 0.072 0.000 0.818 135 A HN 0.538 nan 8.150 nan 0.000 0.443 136 N N 0.213 119.026 118.700 0.188 0.000 2.120 136 N HA -0.090 4.657 4.740 0.012 0.000 0.188 136 N C 1.648 177.319 175.510 0.269 0.000 1.024 136 N CA 1.371 54.627 53.050 0.344 0.000 0.852 136 N CB -0.550 38.123 38.487 0.310 0.000 1.003 136 N HN 0.513 nan 8.380 nan 0.000 0.424 137 L N 0.448 121.717 121.223 0.076 0.000 2.042 137 L HA -0.132 4.215 4.340 0.012 0.000 0.210 137 L C 2.151 179.048 176.870 0.045 0.000 1.076 137 L CA 0.879 55.732 54.840 0.021 0.000 0.749 137 L CB -0.454 41.529 42.059 -0.127 0.000 0.893 137 L HN 0.137 nan 8.230 nan 0.000 0.432 138 L N -0.779 120.450 121.223 0.010 0.000 2.093 138 L HA -0.207 4.140 4.340 0.012 0.000 0.208 138 L C 2.492 179.376 176.870 0.023 0.000 1.085 138 L CA 0.966 55.800 54.840 -0.011 0.000 0.755 138 L CB -0.372 41.647 42.059 -0.067 0.000 0.904 138 L HN 0.247 nan 8.230 nan 0.000 0.435 139 L N -0.759 120.502 121.223 0.062 0.000 2.083 139 L HA -0.208 4.140 4.340 0.012 0.000 0.209 139 L C 2.585 179.499 176.870 0.074 0.000 1.083 139 L CA 1.359 56.189 54.840 -0.017 0.000 0.752 139 L CB -0.621 41.304 42.059 -0.223 0.000 0.899 139 L HN 0.267 nan 8.230 nan 0.000 0.433 140 T N -1.370 113.334 114.554 0.250 0.000 2.821 140 T HA -0.178 4.179 4.350 0.012 0.000 0.267 140 T C 1.923 176.702 174.700 0.132 0.000 1.046 140 T CA 1.833 64.095 62.100 0.269 0.000 1.139 140 T CB -0.330 68.679 68.868 0.235 0.000 0.871 140 T HN 0.581 nan 8.240 nan 0.000 0.454 141 T N 1.683 116.285 114.554 0.079 0.000 2.803 141 T HA -0.080 4.277 4.350 0.012 0.000 0.269 141 T C 1.912 176.633 174.700 0.033 0.000 1.052 141 T CA 1.311 63.438 62.100 0.046 0.000 1.136 141 T CB -0.764 68.115 68.868 0.019 0.000 0.864 141 T HN 0.685 nan 8.240 nan 0.000 0.467 142 I N -2.758 117.824 120.570 0.020 0.000 3.883 142 I HA 0.622 4.799 4.170 0.012 0.000 0.326 142 I C 1.577 177.707 176.117 0.021 0.000 1.283 142 I CA 0.133 61.436 61.300 0.005 0.000 1.161 142 I CB -0.144 37.834 38.000 -0.036 0.000 1.012 142 I HN 0.391 nan 8.210 nan 0.000 0.421 143 G N 0.790 109.618 108.800 0.046 0.000 2.154 143 G HA2 0.131 4.099 3.960 0.012 0.000 0.186 143 G HA3 0.131 4.099 3.960 0.012 0.000 0.186 143 G C 0.599 175.528 174.900 0.049 0.000 1.000 143 G CA -0.302 44.836 45.100 0.063 0.000 0.664 143 G HN 1.505 nan 8.290 nan 0.000 0.513 144 G N -1.191 107.588 108.800 -0.035 0.000 2.655 144 G HA2 0.225 4.192 3.960 0.012 0.000 0.680 144 G HA3 0.225 4.192 3.960 0.012 0.000 0.680 144 G C -1.076 173.601 174.900 -0.371 0.000 1.302 144 G CA 0.159 45.094 45.100 -0.276 0.000 0.872 144 G HN 0.460 nan 8.290 nan 0.000 0.540 145 P HA -0.133 nan 4.420 nan 0.000 0.215 145 P C 2.006 179.184 177.300 -0.204 0.000 1.157 145 P CA 2.509 65.348 63.100 -0.435 0.000 0.874 145 P CB -0.091 31.297 31.700 -0.521 0.000 0.790 146 K N -0.151 120.166 120.400 -0.139 0.000 2.152 146 K HA -0.218 4.109 4.320 0.012 0.000 0.206 146 K C 1.993 178.579 176.600 -0.024 0.000 1.048 146 K CA 1.699 57.949 56.287 -0.061 0.000 0.933 146 K CB -0.619 31.864 32.500 -0.029 0.000 0.721 146 K HN 0.014 nan 8.250 nan 0.000 0.447 147 E N 1.110 121.295 120.200 -0.024 0.000 2.112 147 E HA -0.100 4.257 4.350 0.012 0.000 0.190 147 E C 1.855 178.496 176.600 0.069 0.000 0.979 147 E CA 0.446 56.862 56.400 0.025 0.000 0.814 147 E CB -0.118 29.593 29.700 0.018 0.000 0.762 147 E HN 0.317 nan 8.360 nan 0.000 0.460 148 L N 0.257 121.494 121.223 0.022 0.000 2.046 148 L HA -0.099 4.248 4.340 0.012 0.000 0.208 148 L C 2.038 179.005 176.870 0.161 0.000 1.077 148 L CA 2.139 57.032 54.840 0.087 0.000 0.747 148 L CB -0.992 41.082 42.059 0.024 0.000 0.896 148 L HN 0.115 nan 8.230 nan 0.000 0.432 149 T N -0.064 114.534 114.554 0.073 0.000 2.788 149 T HA -0.123 4.235 4.350 0.012 0.000 0.268 149 T C 1.918 176.692 174.700 0.123 0.000 1.044 149 T CA 1.247 63.396 62.100 0.081 0.000 1.139 149 T CB -0.490 68.391 68.868 0.020 0.000 0.867 149 T HN 0.533 nan 8.240 nan 0.000 0.454 150 A N 1.181 124.069 122.820 0.113 0.000 1.902 150 A HA -0.031 4.296 4.320 0.012 0.000 0.217 150 A C 2.000 179.693 177.584 0.181 0.000 1.181 150 A CA 1.375 53.489 52.037 0.129 0.000 0.623 150 A CB -0.972 18.084 19.000 0.093 0.000 0.818 150 A HN 0.512 nan 8.150 nan 0.000 0.443 151 F N 0.718 120.707 119.950 0.065 0.000 2.126 151 F HA -0.160 4.374 4.527 0.012 0.000 0.299 151 F C 1.823 177.661 175.800 0.064 0.000 1.096 151 F CA 1.794 59.830 58.000 0.060 0.000 1.255 151 F CB -0.298 38.728 39.000 0.044 0.000 0.997 151 F HN 0.146 nan 8.300 nan 0.000 0.479 152 L N -0.483 120.754 121.223 0.023 0.000 2.046 152 L HA -0.230 4.117 4.340 0.012 0.000 0.208 152 L C 2.576 179.383 176.870 -0.105 0.000 1.077 152 L CA 1.844 56.630 54.840 -0.090 0.000 0.747 152 L CB -1.138 40.971 42.059 0.083 0.000 0.896 152 L HN 0.261 nan 8.230 nan 0.000 0.432 153 H N 0.427 119.472 119.070 -0.043 0.000 2.353 153 H HA -0.132 4.431 4.556 0.012 0.000 0.300 153 H C 1.967 177.289 175.328 -0.010 0.000 1.090 153 H CA 1.746 57.820 56.048 0.044 0.000 1.327 153 H CB 0.113 29.935 29.762 0.100 0.000 1.383 153 H HN 0.213 nan 8.280 nan 0.000 0.508 154 N N 0.220 118.901 118.700 -0.033 0.000 2.573 154 N HA -0.072 4.675 4.740 0.012 0.000 0.187 154 N C 0.809 176.183 175.510 -0.228 0.000 1.107 154 N CA 1.222 54.215 53.050 -0.095 0.000 0.918 154 N CB -0.035 38.440 38.487 -0.020 0.000 0.966 154 N HN 0.648 nan 8.380 nan 0.000 0.448 155 M N -3.865 115.529 119.600 -0.343 0.000 2.484 155 M HA 0.522 5.009 4.480 0.012 0.000 0.307 155 M C 0.911 177.033 176.300 -0.296 0.000 1.149 155 M CA -0.339 54.761 55.300 -0.333 0.000 0.972 155 M CB 0.593 32.912 32.600 -0.469 0.000 1.400 155 M HN -0.074 nan 8.290 nan 0.000 0.508 156 G N -0.396 108.181 108.800 -0.373 0.000 2.176 156 G HA2 -0.225 3.743 3.960 0.012 0.000 0.232 156 G HA3 -0.225 3.743 3.960 0.012 0.000 0.232 156 G C -0.453 174.030 174.900 -0.696 0.000 0.986 156 G CA 0.051 44.846 45.100 -0.508 0.000 0.643 156 G HN 0.561 nan 8.290 nan 0.000 0.522 157 D N 0.505 120.616 120.400 -0.481 0.000 2.428 157 D HA 0.467 5.114 4.640 0.012 0.000 0.221 157 D C 0.830 177.000 176.300 -0.216 0.000 1.123 157 D CA -0.437 53.377 54.000 -0.310 0.000 0.869 157 D CB -0.086 40.635 40.800 -0.132 0.000 1.032 157 D HN 0.549 nan 8.370 nan 0.000 0.506 158 H N 1.485 120.547 119.070 -0.014 0.000 2.505 158 H HA 0.183 4.746 4.556 0.012 0.000 0.289 158 H C 1.237 176.595 175.328 0.051 0.000 1.052 158 H CA -0.341 55.743 56.048 0.059 0.000 1.156 158 H CB 1.101 30.893 29.762 0.049 0.000 1.507 158 H HN 0.166 nan 8.280 nan 0.000 0.548 159 V N -0.627 119.349 119.914 0.103 0.000 2.854 159 V HA -0.021 4.106 4.120 0.012 0.000 0.236 159 V C 1.014 177.139 176.094 0.051 0.000 1.157 159 V CA 0.529 62.870 62.300 0.068 0.000 1.187 159 V CB 0.588 32.438 31.823 0.046 0.000 0.949 159 V HN 0.219 nan 8.190 nan 0.000 0.488 160 T N 4.369 118.952 114.554 0.047 0.000 2.928 160 T HA 0.354 4.711 4.350 0.012 0.000 0.305 160 T C -0.067 174.660 174.700 0.044 0.000 1.035 160 T CA 0.265 62.392 62.100 0.046 0.000 1.145 160 T CB -0.029 68.877 68.868 0.063 0.000 0.963 160 T HN 0.608 nan 8.240 nan 0.000 0.545 161 R N 1.837 122.347 120.500 0.017 0.000 2.584 161 R HA 0.686 5.033 4.340 0.012 0.000 0.276 161 R C -1.940 174.330 176.300 -0.051 0.000 1.046 161 R CA -1.121 54.977 56.100 -0.005 0.000 0.906 161 R CB 0.991 31.284 30.300 -0.011 0.000 1.215 161 R HN 0.417 nan 8.270 nan 0.000 0.449 162 L N 2.076 123.247 121.223 -0.085 0.000 2.313 162 L HA 0.450 4.797 4.340 0.012 0.000 0.283 162 L C -0.787 175.967 176.870 -0.193 0.000 1.013 162 L CA 0.211 54.935 54.840 -0.195 0.000 0.816 162 L CB 1.921 43.805 42.059 -0.292 0.000 1.236 162 L HN 0.844 nan 8.230 nan 0.000 0.419 163 D N 2.222 122.506 120.400 -0.194 0.000 2.469 163 D HA 0.236 4.884 4.640 0.012 0.000 0.240 163 D C 0.072 176.280 176.300 -0.153 0.000 1.087 163 D CA 0.204 54.118 54.000 -0.144 0.000 0.876 163 D CB 0.530 41.280 40.800 -0.083 0.000 1.160 163 D HN 0.397 nan 8.370 nan 0.000 0.497 164 R N -0.669 119.720 120.500 -0.185 0.000 2.939 164 R HA 0.559 4.906 4.340 0.012 0.000 0.254 164 R C -1.115 175.056 176.300 -0.216 0.000 1.123 164 R CA -0.898 55.148 56.100 -0.090 0.000 1.020 164 R CB 1.212 31.516 30.300 0.007 0.000 1.206 164 R HN -0.061 nan 8.270 nan 0.000 0.491 165 W N 0.228 121.472 121.300 -0.093 0.000 2.367 165 W HA 0.323 4.991 4.660 0.012 0.000 0.369 165 W C 0.272 176.768 176.519 -0.039 0.000 1.276 165 W CA -0.482 56.821 57.345 -0.070 0.000 1.415 165 W CB 0.393 29.839 29.460 -0.023 0.000 1.306 165 W HN 0.125 nan 8.180 nan 0.000 0.669 166 E N 2.325 122.701 120.200 0.295 0.000 2.354 166 E HA 0.073 4.430 4.350 0.012 0.000 0.269 166 E C -1.523 175.185 176.600 0.181 0.000 1.036 166 E CA -1.279 55.252 56.400 0.217 0.000 0.876 166 E CB 1.030 30.877 29.700 0.245 0.000 1.009 166 E HN 0.134 nan 8.360 nan 0.000 0.416 167 P HA 0.114 nan 4.420 nan 0.000 0.267 167 P C 0.227 177.579 177.300 0.087 0.000 1.289 167 P CA 0.242 63.410 63.100 0.114 0.000 0.866 167 P CB 0.658 32.416 31.700 0.096 0.000 1.309 168 E N 0.991 121.243 120.200 0.086 0.000 2.204 168 E HA -0.130 4.227 4.350 0.012 0.000 0.195 168 E C 1.785 178.407 176.600 0.037 0.000 0.990 168 E CA 0.944 57.380 56.400 0.061 0.000 0.821 168 E CB -1.126 28.615 29.700 0.068 0.000 0.750 168 E HN 0.311 nan 8.360 nan 0.000 0.477 169 L N -0.824 120.411 121.223 0.021 0.000 2.549 169 L HA 0.020 4.367 4.340 0.012 0.000 0.229 169 L C 0.933 177.800 176.870 -0.004 0.000 1.158 169 L CA 1.360 56.180 54.840 -0.034 0.000 0.842 169 L CB -0.277 41.697 42.059 -0.142 0.000 0.952 169 L HN -0.029 nan 8.230 nan 0.000 0.452 170 N N 0.371 119.090 118.700 0.032 0.000 2.270 170 N HA -0.054 4.694 4.740 0.012 0.000 0.198 170 N C 1.315 176.845 175.510 0.034 0.000 1.117 170 N CA 0.380 53.457 53.050 0.044 0.000 0.845 170 N CB 0.275 38.798 38.487 0.061 0.000 0.980 170 N HN 0.633 nan 8.380 nan 0.000 0.486 171 E N 1.594 121.808 120.200 0.023 0.000 2.130 171 E HA -0.145 4.212 4.350 0.012 0.000 0.196 171 E C 0.446 177.057 176.600 0.017 0.000 0.998 171 E CA 1.084 57.496 56.400 0.020 0.000 0.806 171 E CB -0.028 29.681 29.700 0.014 0.000 0.738 171 E HN 0.268 nan 8.360 nan 0.000 0.459 172 A N -0.105 122.723 122.820 0.013 0.000 2.745 172 A HA -0.216 4.112 4.320 0.012 0.000 0.296 172 A C 0.260 177.846 177.584 0.003 0.000 1.500 172 A CA 0.735 52.779 52.037 0.012 0.000 0.766 172 A CB -2.602 16.417 19.000 0.032 0.000 1.030 172 A HN 0.380 nan 8.150 nan 0.000 0.489 173 I N 0.302 120.869 120.570 -0.004 0.000 2.683 173 I HA 0.112 4.289 4.170 0.012 0.000 0.286 173 I C -1.608 174.497 176.117 -0.019 0.000 1.175 173 I CA -1.467 59.828 61.300 -0.008 0.000 1.429 173 I CB 0.369 38.364 38.000 -0.009 0.000 1.371 173 I HN 0.153 nan 8.210 nan 0.000 0.569 174 P HA -0.010 nan 4.420 nan 0.000 0.264 174 P C -0.102 177.174 177.300 -0.040 0.000 1.183 174 P CA 0.412 63.493 63.100 -0.031 0.000 0.763 174 P CB 0.249 31.936 31.700 -0.022 0.000 0.807 175 N N -0.702 117.962 118.700 -0.060 0.000 2.900 175 N HA -0.201 4.546 4.740 0.012 0.000 0.240 175 N C -0.021 175.457 175.510 -0.053 0.000 0.953 175 N CA 1.184 54.197 53.050 -0.062 0.000 0.950 175 N CB -1.613 36.845 38.487 -0.048 0.000 1.102 175 N HN 0.525 nan 8.380 nan 0.000 0.593 176 D N 1.525 121.896 120.400 -0.047 0.000 2.317 176 D HA 0.137 4.784 4.640 0.012 0.000 0.252 176 D C 0.802 177.073 176.300 -0.049 0.000 1.174 176 D CA 0.148 54.124 54.000 -0.040 0.000 0.866 176 D CB 0.571 41.353 40.800 -0.030 0.000 1.127 176 D HN 0.193 nan 8.370 nan 0.000 0.467 177 E N 2.586 122.758 120.200 -0.046 0.000 2.489 177 E HA 0.042 4.399 4.350 0.012 0.000 0.193 177 E C 0.216 176.789 176.600 -0.046 0.000 1.057 177 E CA -0.084 56.287 56.400 -0.049 0.000 0.866 177 E CB 0.459 30.133 29.700 -0.043 0.000 0.916 177 E HN 0.285 nan 8.360 nan 0.000 0.500 178 R N 1.916 122.390 120.500 -0.043 0.000 2.590 178 R HA 0.001 4.348 4.340 0.012 0.000 0.274 178 R C -0.124 176.140 176.300 -0.061 0.000 1.061 178 R CA 0.084 56.155 56.100 -0.049 0.000 1.081 178 R CB 0.215 30.490 30.300 -0.042 0.000 0.984 178 R HN 0.057 nan 8.270 nan 0.000 0.448 179 D N 0.185 120.537 120.400 -0.080 0.000 2.772 179 D HA -0.159 4.488 4.640 0.012 0.000 0.233 179 D C -0.147 176.111 176.300 -0.070 0.000 1.143 179 D CA 1.736 55.676 54.000 -0.098 0.000 0.700 179 D CB -1.165 39.567 40.800 -0.112 0.000 1.076 179 D HN 0.753 nan 8.370 nan 0.000 0.430 180 T N -4.001 110.516 114.554 -0.061 0.000 2.926 180 T HA 0.744 5.102 4.350 0.012 0.000 0.289 180 T C 0.071 174.742 174.700 -0.049 0.000 1.054 180 T CA -0.428 61.631 62.100 -0.068 0.000 1.015 180 T CB 3.493 72.318 68.868 -0.071 0.000 1.167 180 T HN 0.049 nan 8.240 nan 0.000 0.526 181 T N -0.157 114.354 114.554 -0.071 0.000 2.681 181 T HA 0.755 5.112 4.350 0.012 0.000 0.296 181 T C -1.047 173.661 174.700 0.014 0.000 1.157 181 T CA -0.219 61.872 62.100 -0.014 0.000 1.025 181 T CB 1.420 70.301 68.868 0.022 0.000 1.441 181 T HN 1.248 nan 8.240 nan 0.000 0.504 182 T N -0.147 114.457 114.554 0.084 0.000 2.924 182 T HA 0.609 4.966 4.350 0.012 0.000 0.291 182 T C -2.267 172.560 174.700 0.211 0.000 1.045 182 T CA -1.777 60.421 62.100 0.162 0.000 1.015 182 T CB 1.451 70.389 68.868 0.117 0.000 1.103 182 T HN 0.271 nan 8.240 nan 0.000 0.496 183 P HA -0.035 nan 4.420 nan 0.000 0.215 183 P C 1.671 179.037 177.300 0.110 0.000 1.153 183 P CA 1.620 64.844 63.100 0.206 0.000 0.853 183 P CB -0.236 31.547 31.700 0.138 0.000 0.788 184 A N -0.160 122.712 122.820 0.087 0.000 1.902 184 A HA -0.106 4.221 4.320 0.012 0.000 0.217 184 A C 2.311 179.920 177.584 0.042 0.000 1.181 184 A CA 2.112 54.177 52.037 0.046 0.000 0.623 184 A CB -1.595 17.428 19.000 0.037 0.000 0.818 184 A HN 0.190 nan 8.150 nan 0.000 0.443 185 A N -0.967 121.887 122.820 0.056 0.000 1.898 185 A HA -0.072 4.255 4.320 0.012 0.000 0.216 185 A C 2.186 179.802 177.584 0.054 0.000 1.181 185 A CA 2.228 54.288 52.037 0.038 0.000 0.620 185 A CB -0.502 18.522 19.000 0.040 0.000 0.819 185 A HN 0.574 nan 8.150 nan 0.000 0.442 186 M N 0.487 120.147 119.600 0.100 0.000 2.086 186 M HA -0.020 4.467 4.480 0.012 0.000 0.261 186 M C 2.111 178.459 176.300 0.080 0.000 1.067 186 M CA 1.869 57.244 55.300 0.124 0.000 1.116 186 M CB -0.730 32.009 32.600 0.232 0.000 1.348 186 M HN 0.347 nan 8.290 nan 0.000 0.407 187 A N -1.237 121.616 122.820 0.054 0.000 1.933 187 A HA -0.132 4.195 4.320 0.012 0.000 0.218 187 A C 2.203 179.796 177.584 0.014 0.000 1.175 187 A CA 2.246 54.293 52.037 0.017 0.000 0.628 187 A CB -1.383 17.607 19.000 -0.017 0.000 0.814 187 A HN 0.588 nan 8.150 nan 0.000 0.444 188 T N -0.405 114.156 114.554 0.010 0.000 2.737 188 T HA -0.104 4.253 4.350 0.012 0.000 0.265 188 T C 2.027 176.726 174.700 -0.002 0.000 1.038 188 T CA 1.922 64.019 62.100 -0.004 0.000 1.144 188 T CB -0.487 68.371 68.868 -0.017 0.000 0.866 188 T HN 0.533 nan 8.240 nan 0.000 0.434 189 T N 2.358 116.917 114.554 0.009 0.000 2.777 189 T HA -0.012 4.345 4.350 0.012 0.000 0.266 189 T C 1.902 176.629 174.700 0.046 0.000 1.040 189 T CA 0.771 62.881 62.100 0.017 0.000 1.141 189 T CB -0.447 68.442 68.868 0.035 0.000 0.868 189 T HN 0.110 nan 8.240 nan 0.000 0.444 190 L N 1.552 122.809 121.223 0.057 0.000 2.012 190 L HA -0.013 4.334 4.340 0.012 0.000 0.210 190 L C 2.491 179.392 176.870 0.052 0.000 1.073 190 L CA 1.826 56.705 54.840 0.065 0.000 0.748 190 L CB -0.574 41.522 42.059 0.062 0.000 0.891 190 L HN 0.077 nan 8.230 nan 0.000 0.431 191 R N -0.656 119.864 120.500 0.033 0.000 2.091 191 R HA -0.176 4.172 4.340 0.012 0.000 0.238 191 R C 2.190 178.502 176.300 0.020 0.000 1.136 191 R CA 1.405 57.519 56.100 0.023 0.000 0.959 191 R CB -0.091 30.214 30.300 0.009 0.000 0.856 191 R HN 0.262 nan 8.270 nan 0.000 0.437 192 K N 0.602 121.010 120.400 0.014 0.000 2.097 192 K HA -0.137 4.190 4.320 0.012 0.000 0.206 192 K C 2.104 178.722 176.600 0.031 0.000 1.049 192 K CA 1.209 57.500 56.287 0.007 0.000 0.933 192 K CB -0.291 32.199 32.500 -0.016 0.000 0.717 192 K HN 0.324 nan 8.250 nan 0.000 0.442 193 L N 0.468 121.727 121.223 0.059 0.000 2.156 193 L HA -0.082 4.265 4.340 0.012 0.000 0.208 193 L C 2.211 179.121 176.870 0.066 0.000 1.095 193 L CA 0.729 55.623 54.840 0.090 0.000 0.770 193 L CB -0.262 41.873 42.059 0.127 0.000 0.914 193 L HN 0.066 nan 8.230 nan 0.000 0.439 194 L N -1.178 120.077 121.223 0.052 0.000 2.416 194 L HA 0.010 4.357 4.340 0.012 0.000 0.216 194 L C 2.156 179.036 176.870 0.017 0.000 1.098 194 L CA 1.163 56.026 54.840 0.039 0.000 0.840 194 L CB -0.300 41.789 42.059 0.049 0.000 0.981 194 L HN 0.398 nan 8.230 nan 0.000 0.462 195 T N -4.743 109.819 114.554 0.013 0.000 2.980 195 T HA 0.183 4.541 4.350 0.012 0.000 0.252 195 T C 1.063 175.762 174.700 -0.002 0.000 0.962 195 T CA 0.315 62.415 62.100 -0.000 0.000 0.932 195 T CB 0.001 68.866 68.868 -0.005 0.000 1.188 195 T HN 0.101 nan 8.240 nan 0.000 0.500 196 G N 1.268 110.070 108.800 0.004 0.000 2.594 196 G HA2 0.349 4.317 3.960 0.012 0.000 0.243 196 G HA3 0.349 4.317 3.960 0.012 0.000 0.243 196 G C 0.466 175.368 174.900 0.004 0.000 1.229 196 G CA -0.441 44.659 45.100 -0.000 0.000 0.843 196 G HN 0.179 nan 8.290 nan 0.000 0.578 197 E N 0.644 120.843 120.200 -0.001 0.000 2.526 197 E HA -0.076 4.281 4.350 0.012 0.000 0.198 197 E C 2.177 178.783 176.600 0.010 0.000 1.091 197 E CA -0.240 56.161 56.400 0.002 0.000 0.880 197 E CB 0.132 29.830 29.700 -0.003 0.000 0.873 197 E HN 0.402 nan 8.360 nan 0.000 0.527 198 L N -0.045 121.187 121.223 0.014 0.000 2.046 198 L HA -0.059 4.289 4.340 0.012 0.000 0.208 198 L C 0.749 177.653 176.870 0.057 0.000 1.077 198 L CA 1.508 56.366 54.840 0.029 0.000 0.747 198 L CB 0.017 42.092 42.059 0.026 0.000 0.896 198 L HN -0.011 nan 8.230 nan 0.000 0.432 199 L N -0.764 120.491 121.223 0.053 0.000 2.330 199 L HA 0.369 4.716 4.340 0.012 0.000 0.271 199 L C 0.377 177.261 176.870 0.024 0.000 1.013 199 L CA -0.719 54.152 54.840 0.052 0.000 0.816 199 L CB 1.598 43.694 42.059 0.060 0.000 1.287 199 L HN 0.084 nan 8.230 nan 0.000 0.435 200 T N -1.477 113.086 114.554 0.016 0.000 2.802 200 T HA 0.092 4.449 4.350 0.012 0.000 0.305 200 T C 1.182 175.875 174.700 -0.011 0.000 1.053 200 T CA -0.441 61.660 62.100 0.001 0.000 1.058 200 T CB 0.969 69.835 68.868 -0.003 0.000 0.988 200 T HN 0.625 nan 8.240 nan 0.000 0.539 201 L N 1.328 122.541 121.223 -0.017 0.000 2.013 201 L HA -0.095 4.253 4.340 0.012 0.000 0.212 201 L C 2.849 179.694 176.870 -0.041 0.000 1.073 201 L CA 2.110 56.934 54.840 -0.027 0.000 0.753 201 L CB -1.113 40.930 42.059 -0.027 0.000 0.890 201 L HN 0.966 nan 8.230 nan 0.000 0.432 202 A N -1.151 121.643 122.820 -0.044 0.000 1.902 202 A HA -0.211 4.116 4.320 0.012 0.000 0.217 202 A C 2.363 179.893 177.584 -0.091 0.000 1.181 202 A CA 2.141 54.139 52.037 -0.065 0.000 0.623 202 A CB -0.801 18.165 19.000 -0.055 0.000 0.818 202 A HN 0.542 nan 8.150 nan 0.000 0.443 203 S N -0.873 114.788 115.700 -0.066 0.000 2.387 203 S HA -0.089 4.388 4.470 0.012 0.000 0.226 203 S C 2.061 176.616 174.600 -0.074 0.000 1.026 203 S CA 1.116 59.271 58.200 -0.075 0.000 0.972 203 S CB -0.254 62.934 63.200 -0.021 0.000 0.814 203 S HN 0.586 nan 8.310 nan 0.000 0.477 204 R N 0.775 121.250 120.500 -0.042 0.000 2.081 204 R HA -0.087 4.261 4.340 0.012 0.000 0.235 204 R C 2.535 178.802 176.300 -0.054 0.000 1.131 204 R CA 1.315 57.399 56.100 -0.026 0.000 0.960 204 R CB -0.245 30.047 30.300 -0.013 0.000 0.856 204 R HN 0.232 nan 8.270 nan 0.000 0.436 205 Q N 0.576 120.327 119.800 -0.081 0.000 2.119 205 Q HA -0.194 4.153 4.340 0.012 0.000 0.201 205 Q C 1.941 177.837 176.000 -0.172 0.000 0.972 205 Q CA 1.637 57.383 55.803 -0.095 0.000 0.847 205 Q CB -0.028 28.656 28.738 -0.089 0.000 0.903 205 Q HN 0.135 nan 8.270 nan 0.000 0.433 206 Q N -0.548 119.085 119.800 -0.279 0.000 2.079 206 Q HA -0.106 4.241 4.340 0.012 0.000 0.200 206 Q C 1.772 177.397 176.000 -0.626 0.000 0.974 206 Q CA 1.307 56.765 55.803 -0.575 0.000 0.840 206 Q CB -0.502 27.794 28.738 -0.736 0.000 0.898 206 Q HN 0.441 nan 8.270 nan 0.000 0.430 207 L N -0.019 121.036 121.223 -0.281 0.000 2.017 207 L HA -0.065 4.282 4.340 0.012 0.000 0.208 207 L C 2.204 179.123 176.870 0.082 0.000 1.073 207 L CA 1.732 56.583 54.840 0.018 0.000 0.745 207 L CB -0.658 41.456 42.059 0.092 0.000 0.894 207 L HN 0.478 nan 8.230 nan 0.000 0.432 208 I N -1.022 119.571 120.570 0.038 0.000 2.439 208 I HA -0.243 3.934 4.170 0.012 0.000 0.251 208 I C 1.655 177.841 176.117 0.115 0.000 1.139 208 I CA 1.120 62.489 61.300 0.115 0.000 1.438 208 I CB -0.177 37.903 38.000 0.134 0.000 1.085 208 I HN 0.312 nan 8.210 nan 0.000 0.427 209 D N 0.243 120.646 120.400 0.006 0.000 2.144 209 D HA -0.205 4.442 4.640 0.012 0.000 0.199 209 D C 1.862 178.208 176.300 0.076 0.000 0.984 209 D CA 1.042 55.040 54.000 -0.004 0.000 0.834 209 D CB -0.225 40.497 40.800 -0.129 0.000 0.955 209 D HN 0.422 nan 8.370 nan 0.000 0.465 210 W N 0.759 122.066 121.300 0.013 0.000 2.381 210 W HA 0.021 4.688 4.660 0.011 0.000 0.301 210 W C 2.319 178.829 176.519 -0.016 0.000 1.205 210 W CA 0.445 57.785 57.345 -0.007 0.000 1.285 210 W CB -0.921 28.530 29.460 -0.016 0.000 1.133 210 W HN 0.077 nan 8.180 nan 0.000 0.521 211 M N -0.270 119.470 119.600 0.234 0.000 2.213 211 M HA -0.189 4.298 4.480 0.012 0.000 0.263 211 M C 1.929 178.247 176.300 0.030 0.000 1.062 211 M CA 1.676 57.045 55.300 0.114 0.000 1.105 211 M CB -0.680 31.987 32.600 0.112 0.000 1.385 211 M HN -0.018 nan 8.290 nan 0.000 0.417 212 E N 0.829 121.033 120.200 0.007 0.000 2.204 212 E HA -0.046 4.312 4.350 0.012 0.000 0.195 212 E C 0.322 176.876 176.600 -0.077 0.000 0.990 212 E CA 0.483 56.801 56.400 -0.137 0.000 0.821 212 E CB 0.231 29.837 29.700 -0.156 0.000 0.750 212 E HN 0.434 nan 8.360 nan 0.000 0.477 213 A N 0.925 123.752 122.820 0.012 0.000 2.363 213 A HA 0.301 4.628 4.320 0.012 0.000 0.270 213 A C -0.419 177.173 177.584 0.013 0.000 1.121 213 A CA -0.322 51.728 52.037 0.022 0.000 0.800 213 A CB 0.845 19.890 19.000 0.075 0.000 1.052 213 A HN 0.255 nan 8.150 nan 0.000 0.493 214 D N 0.268 120.668 120.400 -0.001 0.000 2.717 214 D HA 0.477 5.124 4.640 0.012 0.000 0.223 214 D C -0.887 175.416 176.300 0.004 0.000 1.240 214 D CA -0.351 53.648 54.000 -0.001 0.000 0.801 214 D CB 1.724 42.513 40.800 -0.018 0.000 1.556 214 D HN 0.280 nan 8.370 nan 0.000 0.462 215 K N 1.321 121.730 120.400 0.015 0.000 2.684 215 K HA 0.230 4.558 4.320 0.012 0.000 0.189 215 K C 0.479 177.101 176.600 0.036 0.000 1.154 215 K CA 0.136 56.437 56.287 0.023 0.000 1.109 215 K CB 0.976 33.494 32.500 0.030 0.000 0.826 215 K HN 0.246 nan 8.250 nan 0.000 0.501 216 V N -5.417 114.513 119.914 0.026 0.000 3.157 216 V HA 0.419 4.547 4.120 0.012 0.000 0.253 216 V C 1.198 177.290 176.094 -0.004 0.000 1.637 216 V CA 0.283 62.596 62.300 0.022 0.000 1.058 216 V CB 0.744 32.590 31.823 0.037 0.000 0.917 216 V HN -0.061 nan 8.190 nan 0.000 0.417 217 A N 1.494 124.309 122.820 -0.008 0.000 2.259 217 A HA 0.455 4.783 4.320 0.012 0.000 0.208 217 A C 2.080 179.651 177.584 -0.022 0.000 1.201 217 A CA 1.028 53.054 52.037 -0.018 0.000 0.824 217 A CB -1.043 17.945 19.000 -0.020 0.000 0.838 217 A HN 0.858 nan 8.150 nan 0.000 0.485 218 G N 1.768 110.557 108.800 -0.019 0.000 2.505 218 G HA2 -0.236 3.731 3.960 0.012 0.000 0.220 218 G HA3 -0.236 3.731 3.960 0.012 0.000 0.220 218 G C -0.083 174.800 174.900 -0.028 0.000 1.145 218 G CA 1.364 46.450 45.100 -0.024 0.000 0.761 218 G HN 0.574 nan 8.290 nan 0.000 0.571 219 P HA 0.123 nan 4.420 nan 0.000 0.245 219 P C 1.009 178.293 177.300 -0.028 0.000 1.212 219 P CA 0.390 63.474 63.100 -0.026 0.000 0.774 219 P CB 0.151 31.838 31.700 -0.022 0.000 0.999 220 L N -1.200 120.006 121.223 -0.029 0.000 2.630 220 L HA 0.224 4.571 4.340 0.012 0.000 0.170 220 L C 2.522 179.373 176.870 -0.032 0.000 1.724 220 L CA -0.618 54.205 54.840 -0.028 0.000 3.098 220 L CB -1.091 40.953 42.059 -0.026 0.000 2.970 220 L HN -0.265 nan 8.230 nan 0.000 0.834 221 L N -0.155 121.053 121.223 -0.025 0.000 2.079 221 L HA -0.180 4.168 4.340 0.012 0.000 0.210 221 L C 2.757 179.596 176.870 -0.052 0.000 1.081 221 L CA 1.365 56.190 54.840 -0.026 0.000 0.752 221 L CB -0.583 41.478 42.059 0.003 0.000 0.896 221 L HN 0.407 nan 8.230 nan 0.000 0.433 222 R N -0.621 119.849 120.500 -0.049 0.000 2.159 222 R HA -0.161 4.187 4.340 0.012 0.000 0.237 222 R C 2.586 178.842 176.300 -0.073 0.000 1.131 222 R CA 1.376 57.438 56.100 -0.062 0.000 0.982 222 R CB -0.393 29.876 30.300 -0.051 0.000 0.868 222 R HN 0.245 nan 8.270 nan 0.000 0.453 223 S N 0.113 115.775 115.700 -0.065 0.000 2.419 223 S HA -0.091 4.387 4.470 0.012 0.000 0.233 223 S C 1.643 176.189 174.600 -0.089 0.000 1.016 223 S CA 1.275 59.435 58.200 -0.066 0.000 0.974 223 S CB 0.055 63.224 63.200 -0.053 0.000 0.786 223 S HN 0.450 nan 8.310 nan 0.000 0.492 224 A N 0.004 122.757 122.820 -0.111 0.000 2.390 224 A HA 0.479 4.806 4.320 0.012 0.000 0.232 224 A C 0.239 177.679 177.584 -0.240 0.000 1.233 224 A CA -0.409 51.536 52.037 -0.153 0.000 0.907 224 A CB -0.049 18.868 19.000 -0.138 0.000 0.967 224 A HN 0.438 nan 8.150 nan 0.000 0.512 225 L N 1.861 122.947 121.223 -0.228 0.000 2.361 225 L HA 0.414 4.761 4.340 0.012 0.000 0.278 225 L C -2.380 174.299 176.870 -0.320 0.000 1.113 225 L CA -1.758 52.885 54.840 -0.328 0.000 0.849 225 L CB 0.478 42.427 42.059 -0.183 0.000 1.155 225 L HN 0.025 nan 8.230 nan 0.000 0.452 226 P HA 0.238 nan 4.420 nan 0.000 0.272 226 P C -1.061 176.191 177.300 -0.079 0.000 1.230 226 P CA -0.467 62.450 63.100 -0.306 0.000 0.788 226 P CB 0.552 32.003 31.700 -0.416 0.000 0.949 227 A N 1.606 124.421 122.820 -0.008 0.000 2.540 227 A HA 0.421 4.749 4.320 0.012 0.000 0.239 227 A C 1.477 179.144 177.584 0.138 0.000 1.061 227 A CA 0.833 52.898 52.037 0.046 0.000 0.758 227 A CB -1.326 17.689 19.000 0.023 0.000 0.991 227 A HN 0.882 nan 8.150 nan 0.000 0.502 228 G N 0.623 109.502 108.800 0.133 0.000 2.234 228 G HA2 -0.227 3.741 3.960 0.012 0.000 0.235 228 G HA3 -0.227 3.741 3.960 0.012 0.000 0.235 228 G C -0.049 174.956 174.900 0.175 0.000 0.997 228 G CA 0.194 45.375 45.100 0.135 0.000 0.623 228 G HN 0.753 nan 8.290 nan 0.000 0.514 229 W N 0.589 121.853 121.300 -0.060 0.000 2.251 229 W HA 0.713 5.379 4.660 0.010 0.000 0.329 229 W C 0.421 176.942 176.519 0.004 0.000 1.234 229 W CA -1.039 56.267 57.345 -0.065 0.000 1.228 229 W CB 0.343 29.718 29.460 -0.141 0.000 1.135 229 W HN 0.124 nan 8.180 nan 0.000 0.576 230 F N 4.895 124.888 119.950 0.071 0.000 2.385 230 F HA 0.643 5.176 4.527 0.011 0.000 0.336 230 F C -0.659 175.191 175.800 0.084 0.000 1.100 230 F CA -1.249 56.777 58.000 0.043 0.000 1.116 230 F CB 0.437 39.426 39.000 -0.017 0.000 1.166 230 F HN 0.178 nan 8.300 nan 0.000 0.511 231 I N 4.922 125.155 120.570 -0.561 0.000 2.644 231 I HA 0.653 4.830 4.170 0.012 0.000 0.291 231 I C -1.814 173.961 176.117 -0.569 0.000 1.180 231 I CA -0.559 60.557 61.300 -0.307 0.000 1.040 231 I CB 1.681 39.633 38.000 -0.081 0.000 1.255 231 I HN 0.798 nan 8.210 nan 0.000 0.422 232 A N 5.785 128.465 122.820 -0.233 0.000 2.340 232 A HA 0.763 5.090 4.320 0.012 0.000 0.297 232 A C -1.461 176.130 177.584 0.011 0.000 1.195 232 A CA -0.409 51.565 52.037 -0.105 0.000 0.769 232 A CB 0.694 19.773 19.000 0.132 0.000 1.163 232 A HN 0.725 nan 8.150 nan 0.000 0.472 233 D N 0.976 121.370 120.400 -0.009 0.000 2.652 233 D HA 0.775 5.422 4.640 0.012 0.000 0.285 233 D C -0.867 175.436 176.300 0.005 0.000 1.173 233 D CA -0.719 53.284 54.000 0.006 0.000 0.981 233 D CB 1.159 41.954 40.800 -0.010 0.000 1.440 233 D HN 0.262 nan 8.370 nan 0.000 0.485 234 K N -0.256 120.143 120.400 -0.003 0.000 2.588 234 K HA 0.509 4.836 4.320 0.012 0.000 0.250 234 K C -1.200 175.392 176.600 -0.013 0.000 0.972 234 K CA -0.339 55.943 56.287 -0.007 0.000 0.821 234 K CB 1.534 34.032 32.500 -0.005 0.000 1.249 234 K HN 0.620 nan 8.250 nan 0.000 0.442 235 S N 1.319 117.012 115.700 -0.011 0.000 2.738 235 S HA 0.929 5.406 4.470 0.012 0.000 0.284 235 S C 0.139 174.750 174.600 0.019 0.000 1.146 235 S CA -0.429 57.765 58.200 -0.010 0.000 0.997 235 S CB 1.620 64.810 63.200 -0.016 0.000 1.081 235 S HN 0.775 nan 8.310 nan 0.000 0.553 236 G N -1.094 107.729 108.800 0.037 0.000 2.733 236 G HA2 0.729 4.696 3.960 0.012 0.000 0.297 236 G HA3 0.729 4.696 3.960 0.012 0.000 0.297 236 G C -1.429 173.509 174.900 0.063 0.000 1.422 236 G CA -0.465 44.682 45.100 0.078 0.000 0.942 236 G HN 1.199 nan 8.290 nan 0.000 0.510 237 A N -0.159 122.690 122.820 0.049 0.000 2.486 237 A HA 1.021 5.348 4.320 0.012 0.000 0.300 237 A C 0.024 177.634 177.584 0.045 0.000 1.048 237 A CA -0.004 52.053 52.037 0.033 0.000 0.696 237 A CB 1.974 20.963 19.000 -0.019 0.000 1.278 237 A HN 2.090 nan 8.150 nan 0.000 0.405 241 R N 0.052 120.572 120.500 0.033 0.000 3.422 241 R HA -0.230 4.117 4.340 0.012 0.000 0.267 241 R C 0.651 176.980 176.300 0.048 0.000 1.074 241 R CA 0.819 56.940 56.100 0.036 0.000 0.718 241 R CB -2.042 28.278 30.300 0.032 0.000 1.157 241 R HN 1.043 nan 8.270 nan 0.000 0.440 242 G N -0.825 108.003 108.800 0.046 0.000 2.166 242 G HA2 -0.383 3.585 3.960 0.012 0.000 0.260 242 G HA3 -0.383 3.585 3.960 0.012 0.000 0.260 242 G C 0.140 175.086 174.900 0.076 0.000 0.986 242 G CA 0.421 45.554 45.100 0.055 0.000 0.683 242 G HN 0.445 nan 8.290 nan 0.000 0.527 243 S N -0.432 115.318 115.700 0.084 0.000 2.549 243 S HA 0.613 5.090 4.470 0.012 0.000 0.283 243 S C 0.439 175.104 174.600 0.109 0.000 1.320 243 S CA 0.340 58.611 58.200 0.117 0.000 1.058 243 S CB 1.656 64.923 63.200 0.113 0.000 0.882 243 S HN 0.808 nan 8.310 nan 0.000 0.498 244 R N 0.569 121.151 120.500 0.137 0.000 2.663 244 R HA 0.675 5.022 4.340 0.012 0.000 0.267 244 R C -0.585 175.791 176.300 0.128 0.000 1.038 244 R CA -0.008 56.154 56.100 0.103 0.000 0.886 244 R CB 1.460 31.796 30.300 0.060 0.000 1.249 244 R HN 0.862 nan 8.270 nan 0.000 0.463 245 G N 1.760 110.603 108.800 0.072 0.000 2.506 245 G HA2 0.575 4.542 3.960 0.012 0.000 0.292 245 G HA3 0.575 4.542 3.960 0.012 0.000 0.292 245 G C -1.887 172.933 174.900 -0.132 0.000 1.425 245 G CA -0.315 44.752 45.100 -0.055 0.000 0.788 245 G HN 0.689 nan 8.290 nan 0.000 0.490 246 I N -0.118 120.271 120.570 -0.301 0.000 2.785 246 I HA 0.620 4.798 4.170 0.012 0.000 0.293 246 I C -1.360 174.606 176.117 -0.252 0.000 1.446 246 I CA -1.296 59.889 61.300 -0.192 0.000 1.028 246 I CB 2.144 40.084 38.000 -0.101 0.000 1.349 246 I HN 0.780 nan 8.210 nan 0.000 0.438 247 I N 4.366 124.853 120.570 -0.139 0.000 2.569 247 I HA 1.009 5.187 4.170 0.012 0.000 0.296 247 I C -0.851 175.251 176.117 -0.025 0.000 1.028 247 I CA -0.364 60.878 61.300 -0.096 0.000 1.082 247 I CB 1.898 39.875 38.000 -0.038 0.000 1.264 247 I HN 0.655 nan 8.210 nan 0.000 0.429 248 A N 3.974 126.798 122.820 0.006 0.000 2.612 248 A HA 0.906 5.233 4.320 0.012 0.000 0.293 248 A C -1.373 176.275 177.584 0.108 0.000 1.075 248 A CA -0.483 51.589 52.037 0.058 0.000 0.680 248 A CB 1.623 20.660 19.000 0.062 0.000 1.279 248 A HN 1.322 nan 8.150 nan 0.000 0.411 249 A N 1.209 124.129 122.820 0.167 0.000 2.319 249 A HA 0.776 5.103 4.320 0.012 0.000 0.310 249 A C -0.481 177.311 177.584 0.347 0.000 1.152 249 A CA -0.274 51.902 52.037 0.230 0.000 0.783 249 A CB 0.193 19.335 19.000 0.236 0.000 1.184 249 A HN 2.127 nan 8.150 nan 0.000 0.474 250 L N 0.338 121.781 121.223 0.366 0.000 2.491 250 L HA 1.096 5.443 4.340 0.012 0.000 0.254 250 L C -0.208 176.880 176.870 0.364 0.000 1.048 250 L CA -0.666 54.428 54.840 0.424 0.000 0.855 250 L CB 2.057 44.326 42.059 0.351 0.000 1.466 250 L HN 1.232 nan 8.230 nan 0.000 0.409 251 G N -0.075 108.823 108.800 0.163 0.000 2.387 251 G HA2 0.502 4.469 3.960 0.012 0.000 0.294 251 G HA3 0.502 4.469 3.960 0.012 0.000 0.294 251 G C -3.454 170.920 174.900 -0.875 0.000 1.509 251 G CA -0.587 44.315 45.100 -0.330 0.000 0.806 251 G HN 0.558 nan 8.290 nan 0.000 0.546 255 G N 1.275 110.016 108.800 -0.099 0.000 2.180 255 G HA2 -0.309 3.658 3.960 0.012 0.000 0.263 255 G HA3 -0.309 3.658 3.960 0.012 0.000 0.263 255 G C 0.322 175.215 174.900 -0.012 0.000 0.989 255 G CA 0.653 45.777 45.100 0.040 0.000 0.692 255 G HN 0.159 nan 8.290 nan 0.000 0.526 256 K N 0.164 120.461 120.400 -0.172 0.000 2.464 256 K HA 0.468 4.795 4.320 0.012 0.000 0.253 256 K C -2.730 173.629 176.600 -0.402 0.000 0.933 256 K CA -1.864 54.169 56.287 -0.424 0.000 0.801 256 K CB 3.268 35.599 32.500 -0.282 0.000 1.271 256 K HN 0.034 nan 8.250 nan 0.000 0.430 257 P HA 0.152 nan 4.420 nan 0.000 0.278 257 P C 0.001 177.269 177.300 -0.054 0.000 1.238 257 P CA -0.139 62.858 63.100 -0.172 0.000 0.794 257 P CB 0.976 32.587 31.700 -0.148 0.000 0.955 258 S N 0.728 116.500 115.700 0.119 0.000 2.820 258 S HA 0.247 4.724 4.470 0.012 0.000 0.265 258 S C 0.432 175.126 174.600 0.157 0.000 1.043 258 S CA -0.437 57.839 58.200 0.126 0.000 1.245 258 S CB 0.407 63.706 63.200 0.164 0.000 1.187 258 S HN 0.513 nan 8.310 nan 0.000 0.673 259 R N 0.164 120.804 120.500 0.233 0.000 2.668 259 R HA 0.671 5.018 4.340 0.012 0.000 0.272 259 R C -2.083 174.315 176.300 0.163 0.000 1.019 259 R CA -0.686 55.507 56.100 0.154 0.000 0.894 259 R CB 1.484 31.846 30.300 0.103 0.000 1.228 259 R HN 0.292 nan 8.270 nan 0.000 0.460 260 I N 3.154 123.768 120.570 0.074 0.000 2.404 260 I HA 0.423 4.600 4.170 0.012 0.000 0.293 260 I C -0.696 175.423 176.117 0.002 0.000 0.992 260 I CA -0.901 60.433 61.300 0.056 0.000 1.149 260 I CB 2.034 40.050 38.000 0.026 0.000 1.315 260 I HN 0.275 nan 8.210 nan 0.000 0.446 261 V N 7.644 127.557 119.914 -0.001 0.000 2.709 261 V HA 0.629 4.756 4.120 0.012 0.000 0.308 261 V C -1.131 174.881 176.094 -0.137 0.000 1.062 261 V CA -0.346 61.892 62.300 -0.104 0.000 0.901 261 V CB 2.374 34.193 31.823 -0.007 0.000 1.003 261 V HN 0.401 nan 8.190 nan 0.000 0.425 262 V N 7.487 127.251 119.914 -0.250 0.000 2.638 262 V HA 0.624 4.751 4.120 0.012 0.000 0.306 262 V C -0.608 175.299 176.094 -0.312 0.000 1.052 262 V CA -0.399 61.742 62.300 -0.266 0.000 0.885 262 V CB 1.853 33.568 31.823 -0.181 0.000 0.999 262 V HN 0.763 nan 8.190 nan 0.000 0.424 263 I N 4.826 125.158 120.570 -0.396 0.000 2.569 263 I HA 0.580 4.757 4.170 0.012 0.000 0.290 263 I C -1.545 174.262 176.117 -0.517 0.000 1.088 263 I CA -0.577 60.565 61.300 -0.263 0.000 1.047 263 I CB 2.239 40.211 38.000 -0.046 0.000 1.237 263 I HN 0.462 nan 8.210 nan 0.000 0.421 264 Y N 2.679 122.797 120.300 -0.303 0.000 2.553 264 Y HA 0.698 5.255 4.550 0.013 0.000 0.347 264 Y C 0.090 175.718 175.900 -0.453 0.000 1.019 264 Y CA -0.802 57.046 58.100 -0.421 0.000 1.032 264 Y CB 2.563 40.595 38.460 -0.712 0.000 1.284 264 Y HN 0.449 nan 8.280 nan 0.000 0.466 265 T N 0.624 115.234 114.554 0.094 0.000 2.932 265 T HA 0.667 5.024 4.350 0.012 0.000 0.318 265 T C -1.534 173.362 174.700 0.327 0.000 1.265 265 T CA -0.352 61.888 62.100 0.233 0.000 1.036 265 T CB 1.662 70.621 68.868 0.152 0.000 1.209 265 T HN 0.727 nan 8.240 nan 0.000 0.484 266 T N 0.892 115.656 114.554 0.349 0.000 2.942 266 T HA 0.594 4.952 4.350 0.012 0.000 0.327 266 T C 0.708 175.496 174.700 0.147 0.000 1.360 266 T CA 0.978 63.212 62.100 0.222 0.000 1.055 266 T CB 0.807 69.802 68.868 0.212 0.000 1.261 266 T HN 1.812 nan 8.240 nan 0.000 0.485 267 G N 1.935 110.792 108.800 0.095 0.000 2.213 267 G HA2 -0.192 3.775 3.960 0.012 0.000 0.236 267 G HA3 -0.192 3.775 3.960 0.012 0.000 0.236 267 G C 0.413 175.349 174.900 0.060 0.000 0.991 267 G CA 0.476 45.615 45.100 0.065 0.000 0.629 267 G HN 1.185 nan 8.290 nan 0.000 0.517 268 S N 0.237 115.979 115.700 0.070 0.000 2.564 268 S HA 0.469 4.946 4.470 0.012 0.000 0.278 268 S C 1.425 176.050 174.600 0.042 0.000 1.333 268 S CA 0.247 58.480 58.200 0.056 0.000 1.048 268 S CB 0.936 64.171 63.200 0.059 0.000 0.900 268 S HN 0.279 nan 8.310 nan 0.000 0.505 269 Q N 2.049 121.868 119.800 0.033 0.000 2.425 269 Q HA 0.260 4.608 4.340 0.012 0.000 0.204 269 Q C 0.826 176.840 176.000 0.023 0.000 0.933 269 Q CA 0.163 55.981 55.803 0.026 0.000 0.939 269 Q CB -0.644 28.107 28.738 0.021 0.000 1.044 269 Q HN 0.717 nan 8.270 nan 0.000 0.513 270 A N 2.051 124.886 122.820 0.025 0.000 2.507 270 A HA 0.217 4.544 4.320 0.012 0.000 0.235 270 A C 0.781 178.375 177.584 0.017 0.000 1.070 270 A CA 0.171 52.220 52.037 0.020 0.000 0.768 270 A CB -0.001 19.012 19.000 0.021 0.000 1.011 270 A HN 0.350 nan 8.150 nan 0.000 0.502 271 T N 0.238 114.799 114.554 0.012 0.000 2.802 271 T HA 0.229 4.586 4.350 0.012 0.000 0.305 271 T C 1.115 175.819 174.700 0.008 0.000 1.053 271 T CA 0.467 62.572 62.100 0.009 0.000 1.058 271 T CB 0.258 69.128 68.868 0.005 0.000 0.988 271 T HN 0.642 nan 8.240 nan 0.000 0.539 272 M N 0.663 120.266 119.600 0.004 0.000 2.108 272 M HA -0.059 4.429 4.480 0.012 0.000 0.261 272 M C 1.781 178.079 176.300 -0.002 0.000 1.066 272 M CA 1.991 57.291 55.300 0.001 0.000 1.107 272 M CB -1.245 31.352 32.600 -0.006 0.000 1.356 272 M HN 0.902 nan 8.290 nan 0.000 0.406 273 D N -0.561 119.837 120.400 -0.003 0.000 2.123 273 D HA -0.189 4.458 4.640 0.012 0.000 0.196 273 D C 1.821 178.118 176.300 -0.005 0.000 0.992 273 D CA 1.408 55.405 54.000 -0.006 0.000 0.833 273 D CB 0.021 40.817 40.800 -0.006 0.000 0.954 273 D HN 0.394 nan 8.370 nan 0.000 0.455 274 E N 0.043 120.242 120.200 -0.001 0.000 2.072 274 E HA -0.099 4.259 4.350 0.012 0.000 0.191 274 E C 2.365 178.966 176.600 0.001 0.000 0.985 274 E CA 0.604 57.004 56.400 -0.000 0.000 0.801 274 E CB -0.110 29.593 29.700 0.004 0.000 0.750 274 E HN 0.378 nan 8.360 nan 0.000 0.452 275 R N 0.611 121.115 120.500 0.007 0.000 2.075 275 R HA -0.048 4.300 4.340 0.012 0.000 0.232 275 R C 2.084 178.386 176.300 0.002 0.000 1.126 275 R CA 1.032 57.139 56.100 0.011 0.000 0.963 275 R CB -0.136 30.176 30.300 0.021 0.000 0.858 275 R HN 0.101 nan 8.270 nan 0.000 0.435 276 N N 0.720 119.418 118.700 -0.003 0.000 2.120 276 N HA -0.192 4.555 4.740 0.012 0.000 0.188 276 N C 1.694 177.195 175.510 -0.015 0.000 1.024 276 N CA 1.145 54.189 53.050 -0.011 0.000 0.852 276 N CB -0.280 38.198 38.487 -0.014 0.000 1.003 276 N HN 0.213 nan 8.380 nan 0.000 0.424 277 R N 0.796 121.287 120.500 -0.015 0.000 2.081 277 R HA -0.085 4.262 4.340 0.012 0.000 0.235 277 R C 1.775 178.062 176.300 -0.022 0.000 1.131 277 R CA 1.189 57.277 56.100 -0.020 0.000 0.960 277 R CB 0.068 30.358 30.300 -0.018 0.000 0.856 277 R HN 0.163 nan 8.270 nan 0.000 0.436 278 Q N 0.486 120.275 119.800 -0.017 0.000 2.084 278 Q HA -0.141 4.207 4.340 0.012 0.000 0.202 278 Q C 2.194 178.179 176.000 -0.026 0.000 0.978 278 Q CA 1.473 57.263 55.803 -0.022 0.000 0.844 278 Q CB -0.149 28.581 28.738 -0.013 0.000 0.898 278 Q HN 0.491 nan 8.270 nan 0.000 0.426 279 I N 0.298 120.857 120.570 -0.018 0.000 2.252 279 I HA -0.219 3.958 4.170 0.012 0.000 0.245 279 I C 2.253 178.359 176.117 -0.019 0.000 1.102 279 I CA 0.898 62.189 61.300 -0.015 0.000 1.385 279 I CB -0.403 37.590 38.000 -0.012 0.000 1.064 279 I HN 0.048 nan 8.210 nan 0.000 0.414 280 A N 0.554 123.358 122.820 -0.026 0.000 1.933 280 A HA -0.217 4.111 4.320 0.012 0.000 0.218 280 A C 2.166 179.725 177.584 -0.042 0.000 1.175 280 A CA 1.623 53.638 52.037 -0.035 0.000 0.628 280 A CB -0.515 18.461 19.000 -0.039 0.000 0.814 280 A HN 0.464 nan 8.150 nan 0.000 0.444 281 E N -0.475 119.700 120.200 -0.042 0.000 2.152 281 E HA -0.072 4.286 4.350 0.012 0.000 0.192 281 E C 1.807 178.376 176.600 -0.051 0.000 0.983 281 E CA 0.836 57.207 56.400 -0.048 0.000 0.818 281 E CB -0.229 29.443 29.700 -0.046 0.000 0.758 281 E HN 0.705 nan 8.360 nan 0.000 0.467 282 I N 1.090 121.627 120.570 -0.054 0.000 2.226 282 I HA -0.190 3.987 4.170 0.012 0.000 0.245 282 I C 2.573 178.678 176.117 -0.019 0.000 1.100 282 I CA 1.217 62.473 61.300 -0.073 0.000 1.374 282 I CB -0.523 37.424 38.000 -0.088 0.000 1.057 282 I HN 0.152 nan 8.210 nan 0.000 0.413 283 G N 0.519 109.319 108.800 -0.000 0.000 2.440 283 G HA2 -0.280 3.687 3.960 0.012 0.000 0.218 283 G HA3 -0.280 3.687 3.960 0.012 0.000 0.218 283 G C 1.858 176.737 174.900 -0.035 0.000 1.154 283 G CA 0.869 45.975 45.100 0.011 0.000 0.767 283 G HN 0.499 nan 8.290 nan 0.000 0.552 284 A N 0.440 123.221 122.820 -0.066 0.000 1.940 284 A HA -0.033 4.294 4.320 0.012 0.000 0.219 284 A C 2.642 180.175 177.584 -0.084 0.000 1.176 284 A CA 2.395 54.371 52.037 -0.102 0.000 0.631 284 A CB -0.731 18.213 19.000 -0.094 0.000 0.814 284 A HN 0.459 nan 8.150 nan 0.000 0.446 285 S N -0.753 114.928 115.700 -0.032 0.000 2.371 285 S HA -0.120 4.357 4.470 0.012 0.000 0.224 285 S C 1.948 176.602 174.600 0.089 0.000 1.029 285 S CA 1.348 59.565 58.200 0.029 0.000 0.978 285 S CB -0.466 62.763 63.200 0.049 0.000 0.833 285 S HN 0.570 nan 8.310 nan 0.000 0.466 286 L N 1.645 122.935 121.223 0.112 0.000 2.042 286 L HA -0.037 4.311 4.340 0.012 0.000 0.210 286 L C 1.911 178.983 176.870 0.336 0.000 1.076 286 L CA 1.778 56.761 54.840 0.239 0.000 0.749 286 L CB -0.631 41.604 42.059 0.294 0.000 0.893 286 L HN 0.304 nan 8.230 nan 0.000 0.432 287 I N -0.107 120.538 120.570 0.125 0.000 2.233 287 I HA -0.227 3.950 4.170 0.012 0.000 0.243 287 I C 2.506 178.614 176.117 -0.015 0.000 1.093 287 I CA 1.362 62.627 61.300 -0.058 0.000 1.380 287 I CB -1.390 36.326 38.000 -0.473 0.000 1.067 287 I HN 0.431 nan 8.210 nan 0.000 0.413 288 K N 0.285 120.595 120.400 -0.149 0.000 2.063 288 K HA -0.189 4.138 4.320 0.012 0.000 0.208 288 K C 1.525 177.904 176.600 -0.368 0.000 1.048 288 K CA 1.394 57.494 56.287 -0.311 0.000 0.928 288 K CB -0.019 32.175 32.500 -0.509 0.000 0.713 288 K HN 0.409 nan 8.250 nan 0.000 0.442 289 H N -1.112 117.951 119.070 -0.011 0.000 2.505 289 H HA -0.015 4.543 4.556 0.003 0.000 0.289 289 H C 0.406 175.803 175.328 0.115 0.000 1.052 289 H CA -0.380 55.596 56.048 -0.120 0.000 1.156 289 H CB -0.294 29.085 29.762 -0.638 0.000 1.507 289 H HN 0.317 nan 8.280 nan 0.000 0.548 290 W N 0.000 121.379 121.300 0.132 0.000 2.388 290 W HA 0.000 4.663 4.660 0.005 0.000 0.303 290 W CA 0.000 57.473 57.345 0.214 0.000 1.226 290 W CB 0.000 29.672 29.460 0.353 0.000 1.126 290 W HN 0.000 nan 8.180 nan 0.000 0.535