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 1mj3_1_D DATA FIRST_RESID 31 DATA SEQUENCE ANFQYIITEK KGKNSSVGLI QLNRPKALNA LCNGLIEELN QALETFEEDP DATA SEQUENCE AVGAIVLTGG EKAFAAGADI KEMQNRTFQD CYSGXXLSHW DHITRIKKPV DATA SEQUENCE IAAVNGYALG GGCELAMMCD IIYAGEKAQF GQPEILLGTI PGAGGTQRLT DATA SEQUENCE RAVGKSLAME MVLTGDRISA QDAKQAGLVS KIFPVETLVE EAIQCAEKIA DATA SEQUENCE NNSKIIVAMA KESVNAAFEM TLTEGNKLEK KLFYSTFATD DRREGMSAFV DATA SEQUENCE EKRKANFKDH 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 31 A HA 0.000 nan 4.320 nan 0.000 0.244 31 A C 0.000 177.185 177.584 -0.666 0.000 1.274 31 A CA 0.000 51.688 52.037 -0.582 0.000 0.836 31 A CB 0.000 18.689 19.000 -0.518 0.000 0.831 32 N N 0.258 118.689 118.700 -0.448 0.000 2.602 32 N HA 0.550 5.290 4.740 -0.000 0.000 0.238 32 N C -0.839 174.519 175.510 -0.253 0.000 1.084 32 N CA -0.259 52.606 53.050 -0.308 0.000 0.952 32 N CB -0.238 38.144 38.487 -0.176 0.000 1.244 32 N HN 0.542 nan 8.380 nan 0.000 0.512 33 F N 0.317 120.205 119.950 -0.102 0.000 2.456 33 F HA 0.260 4.787 4.527 -0.000 0.000 0.358 33 F C 1.790 177.471 175.800 -0.198 0.000 1.095 33 F CA -0.299 57.623 58.000 -0.130 0.000 1.216 33 F CB 1.786 40.730 39.000 -0.093 0.000 1.125 33 F HN 0.578 nan 8.300 nan 0.000 0.549 34 Q N 1.799 121.521 119.800 -0.131 0.000 2.297 34 Q HA -0.066 4.274 4.340 -0.000 0.000 0.203 34 Q C 0.671 176.338 176.000 -0.556 0.000 0.931 34 Q CA 1.048 56.571 55.803 -0.467 0.000 0.885 34 Q CB 0.190 28.427 28.738 -0.835 0.000 0.991 34 Q HN 0.759 nan 8.270 nan 0.000 0.498 35 Y N -0.617 119.695 120.300 0.021 0.000 2.442 35 Y HA 0.276 4.826 4.550 -0.000 0.000 0.250 35 Y C 0.843 176.684 175.900 -0.098 0.000 1.113 35 Y CA -0.361 57.710 58.100 -0.049 0.000 1.273 35 Y CB 0.584 38.997 38.460 -0.077 0.000 1.138 35 Y HN 0.034 nan 8.280 nan 0.000 0.522 36 I N -2.614 117.941 120.570 -0.025 0.000 3.074 36 I HA 0.622 4.792 4.170 -0.000 0.000 0.310 36 I C -1.171 174.927 176.117 -0.032 0.000 1.153 36 I CA -1.402 59.836 61.300 -0.104 0.000 0.993 36 I CB 2.910 40.736 38.000 -0.289 0.000 1.237 36 I HN -0.274 nan 8.210 nan 0.000 0.443 37 I N 2.100 122.664 120.570 -0.011 0.000 2.474 37 I HA 0.460 4.630 4.170 -0.000 0.000 0.294 37 I C -0.217 175.943 176.117 0.071 0.000 1.005 37 I CA -0.463 60.874 61.300 0.063 0.000 1.113 37 I CB 2.371 40.401 38.000 0.049 0.000 1.289 37 I HN 0.765 nan 8.210 nan 0.000 0.436 38 T N 1.483 116.126 114.554 0.149 0.000 2.885 38 T HA 0.677 5.027 4.350 -0.000 0.000 0.285 38 T C -0.698 174.135 174.700 0.223 0.000 1.019 38 T CA -0.721 61.502 62.100 0.205 0.000 1.010 38 T CB 2.362 71.348 68.868 0.197 0.000 1.022 38 T HN 0.629 nan 8.240 nan 0.000 0.466 39 E N 0.680 121.035 120.200 0.259 0.000 2.383 39 E HA 0.414 4.764 4.350 -0.000 0.000 0.275 39 E C -1.246 175.452 176.600 0.163 0.000 0.918 39 E CA -0.942 55.565 56.400 0.177 0.000 0.764 39 E CB 2.284 32.043 29.700 0.098 0.000 1.252 39 E HN 0.573 nan 8.360 nan 0.000 0.449 40 K N 2.285 122.747 120.400 0.103 0.000 2.185 40 K HA 0.425 4.745 4.320 -0.000 0.000 0.269 40 K C -0.474 176.114 176.600 -0.020 0.000 0.987 40 K CA -0.584 55.701 56.287 -0.003 0.000 0.865 40 K CB 1.194 33.714 32.500 0.033 0.000 1.090 40 K HN 0.147 nan 8.250 nan 0.000 0.450 41 K N 0.808 121.171 120.400 -0.062 0.000 2.409 41 K HA 0.602 4.922 4.320 -0.000 0.000 0.252 41 K C -0.179 176.392 176.600 -0.048 0.000 1.036 41 K CA -0.585 55.677 56.287 -0.041 0.000 0.871 41 K CB 2.010 34.487 32.500 -0.038 0.000 1.374 41 K HN 0.782 nan 8.250 nan 0.000 0.459 42 G N 1.319 110.099 108.800 -0.033 0.000 2.828 42 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.463 42 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.463 42 G C -0.742 174.145 174.900 -0.021 0.000 1.394 42 G CA -0.279 44.803 45.100 -0.030 0.000 0.862 42 G HN 0.562 nan 8.290 nan 0.000 0.540 43 K N 1.119 121.510 120.400 -0.015 0.000 2.466 43 K HA 0.193 4.513 4.320 -0.000 0.000 0.278 43 K C 1.208 177.803 176.600 -0.008 0.000 1.048 43 K CA 1.121 57.404 56.287 -0.007 0.000 1.088 43 K CB -0.214 32.285 32.500 -0.000 0.000 0.884 43 K HN 0.815 nan 8.250 nan 0.000 0.478 44 N N 2.468 121.166 118.700 -0.004 0.000 2.782 44 N HA -0.216 4.524 4.740 -0.000 0.000 0.251 44 N C -0.940 174.566 175.510 -0.007 0.000 1.101 44 N CA 1.329 54.378 53.050 -0.002 0.000 0.764 44 N CB -1.658 36.831 38.487 0.004 0.000 1.122 44 N HN 0.664 nan 8.380 nan 0.000 0.561 45 S N -2.544 113.148 115.700 -0.014 0.000 3.635 45 S HA -0.207 4.263 4.470 -0.000 0.000 0.328 45 S C 1.063 175.637 174.600 -0.044 0.000 1.135 45 S CA 1.033 59.220 58.200 -0.022 0.000 0.942 45 S CB -1.617 61.581 63.200 -0.003 0.000 0.930 45 S HN 0.877 nan 8.310 nan 0.000 0.512 46 S N -1.472 114.197 115.700 -0.051 0.000 2.575 46 S HA 0.372 4.842 4.470 -0.000 0.000 0.215 46 S C 0.396 174.927 174.600 -0.115 0.000 0.966 46 S CA -0.002 58.160 58.200 -0.064 0.000 0.911 46 S CB 0.394 63.571 63.200 -0.037 0.000 0.780 46 S HN 0.341 nan 8.310 nan 0.000 0.514 47 V N 2.172 122.001 119.914 -0.141 0.000 2.370 47 V HA 0.685 4.805 4.120 -0.000 0.000 0.283 47 V C 0.739 176.626 176.094 -0.345 0.000 1.023 47 V CA -0.555 61.626 62.300 -0.199 0.000 0.857 47 V CB 0.944 32.688 31.823 -0.132 0.000 0.985 47 V HN 0.420 nan 8.190 nan 0.000 0.443 48 G N 4.370 112.804 108.800 -0.611 0.000 2.349 48 G HA2 0.504 4.464 3.960 -0.000 0.000 0.281 48 G HA3 0.504 4.464 3.960 -0.000 0.000 0.281 48 G C -0.903 173.647 174.900 -0.585 0.000 1.182 48 G CA -0.274 44.047 45.100 -1.299 0.000 0.899 48 G HN 0.613 nan 8.290 nan 0.000 0.455 49 L N 3.985 125.087 121.223 -0.201 0.000 2.287 49 L HA 0.657 4.997 4.340 -0.000 0.000 0.287 49 L C -0.536 176.447 176.870 0.189 0.000 1.022 49 L CA -0.637 54.214 54.840 0.017 0.000 0.814 49 L CB 1.001 43.069 42.059 0.014 0.000 1.217 49 L HN 0.415 nan 8.230 nan 0.000 0.420 50 I N 4.981 125.645 120.570 0.157 0.000 2.389 50 I HA 0.392 4.562 4.170 -0.000 0.000 0.288 50 I C -0.585 175.549 176.117 0.029 0.000 0.999 50 I CA -0.446 60.925 61.300 0.118 0.000 1.129 50 I CB 1.777 39.836 38.000 0.097 0.000 1.288 50 I HN 0.624 nan 8.210 nan 0.000 0.444 51 Q N 7.339 127.136 119.800 -0.005 0.000 2.339 51 Q HA 0.477 4.817 4.340 -0.000 0.000 0.268 51 Q C -1.363 174.590 176.000 -0.078 0.000 1.027 51 Q CA -0.722 55.065 55.803 -0.027 0.000 0.759 51 Q CB 1.545 30.287 28.738 0.006 0.000 1.244 51 Q HN 0.622 nan 8.270 nan 0.000 0.464 52 L N 3.651 124.792 121.223 -0.136 0.000 2.453 52 L HA 0.186 4.526 4.340 -0.000 0.000 0.272 52 L C 0.473 177.294 176.870 -0.082 0.000 1.182 52 L CA 0.319 55.068 54.840 -0.152 0.000 0.858 52 L CB 0.322 42.224 42.059 -0.261 0.000 1.120 52 L HN 0.754 nan 8.230 nan 0.000 0.474 53 N N 3.199 121.877 118.700 -0.037 0.000 2.733 53 N HA 0.187 4.927 4.740 -0.000 0.000 0.271 53 N C -0.457 175.074 175.510 0.034 0.000 1.720 53 N CA -0.263 52.787 53.050 -0.001 0.000 0.803 53 N CB 0.478 38.969 38.487 0.007 0.000 1.208 53 N HN 0.603 nan 8.380 nan 0.000 0.498 54 R N 1.942 122.454 120.500 0.021 0.000 2.638 54 R HA 0.305 4.645 4.340 -0.000 0.000 0.269 54 R C -2.131 174.182 176.300 0.022 0.000 1.393 54 R CA -1.111 55.019 56.100 0.049 0.000 1.531 54 R CB 0.510 30.842 30.300 0.053 0.000 1.327 54 R HN 0.172 nan 8.270 nan 0.000 0.709 55 P HA -0.101 nan 4.420 nan 0.000 0.223 55 P C 0.332 177.648 177.300 0.026 0.000 1.151 55 P CA 0.947 64.060 63.100 0.023 0.000 0.787 55 P CB 0.254 31.968 31.700 0.023 0.000 0.788 56 K N -0.196 120.220 120.400 0.027 0.000 2.217 56 K HA 0.072 4.392 4.320 -0.000 0.000 0.202 56 K C 1.663 178.275 176.600 0.019 0.000 1.051 56 K CA 1.083 57.384 56.287 0.024 0.000 0.952 56 K CB -0.183 32.332 32.500 0.024 0.000 0.736 56 K HN 0.040 nan 8.250 nan 0.000 0.453 57 A N 0.945 123.773 122.820 0.014 0.000 2.507 57 A HA 0.196 4.516 4.320 -0.000 0.000 0.270 57 A C 0.532 178.114 177.584 -0.002 0.000 1.318 57 A CA -0.267 51.770 52.037 0.001 0.000 0.924 57 A CB -0.440 18.554 19.000 -0.011 0.000 1.061 57 A HN 0.325 nan 8.150 nan 0.000 0.516 58 L N -0.259 120.973 121.223 0.015 0.000 3.936 58 L HA -0.314 4.026 4.340 -0.000 0.000 0.453 58 L C -0.049 176.823 176.870 0.003 0.000 1.158 58 L CA 0.443 55.301 54.840 0.031 0.000 0.831 58 L CB -1.901 40.196 42.059 0.063 0.000 1.746 58 L HN 0.654 nan 8.230 nan 0.000 0.912 59 N N -2.480 116.205 118.700 -0.025 0.000 2.754 59 N HA -0.169 4.571 4.740 -0.000 0.000 0.248 59 N C 0.589 176.047 175.510 -0.086 0.000 1.093 59 N CA 1.225 54.232 53.050 -0.071 0.000 0.699 59 N CB -0.756 37.667 38.487 -0.106 0.000 1.016 59 N HN 0.720 nan 8.380 nan 0.000 0.552 60 A N 0.244 123.029 122.820 -0.059 0.000 2.567 60 A HA 0.202 4.522 4.320 -0.000 0.000 0.240 60 A C 0.977 178.509 177.584 -0.087 0.000 1.053 60 A CA 0.053 52.060 52.037 -0.049 0.000 0.755 60 A CB 0.149 19.132 19.000 -0.028 0.000 0.978 60 A HN 0.363 nan 8.150 nan 0.000 0.507 61 L N 3.826 125.007 121.223 -0.069 0.000 2.623 61 L HA 0.102 4.442 4.340 -0.000 0.000 0.281 61 L C 0.584 177.430 176.870 -0.040 0.000 1.150 61 L CA -0.506 54.254 54.840 -0.132 0.000 0.965 61 L CB -1.245 40.670 42.059 -0.240 0.000 1.303 61 L HN 0.874 nan 8.230 nan 0.000 0.467 62 C N 0.576 119.796 119.300 -0.133 0.000 2.345 62 C HA 0.376 4.836 4.460 -0.000 0.000 0.370 62 C C 1.854 176.792 174.990 -0.087 0.000 1.209 62 C CA -1.056 57.909 59.018 -0.089 0.000 2.133 62 C CB 1.013 28.636 27.740 -0.195 0.000 2.293 62 C HN 0.700 nan 8.230 nan 0.000 0.544 63 N N 0.798 119.490 118.700 -0.014 0.000 2.205 63 N HA -0.070 4.670 4.740 -0.000 0.000 0.186 63 N C 1.839 177.308 175.510 -0.068 0.000 1.015 63 N CA 1.957 55.013 53.050 0.009 0.000 0.862 63 N CB -0.563 37.940 38.487 0.027 0.000 0.986 63 N HN 1.006 nan 8.380 nan 0.000 0.429 64 G N 1.524 110.240 108.800 -0.139 0.000 2.404 64 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.215 64 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.215 64 G C 1.455 176.301 174.900 -0.091 0.000 1.174 64 G CA 0.322 45.368 45.100 -0.090 0.000 0.780 64 G HN 0.269 nan 8.290 nan 0.000 0.537 65 L N 0.704 121.710 121.223 -0.363 0.000 2.141 65 L HA 0.097 4.437 4.340 -0.000 0.000 0.209 65 L C 2.294 179.058 176.870 -0.177 0.000 1.094 65 L CA 1.257 55.965 54.840 -0.221 0.000 0.763 65 L CB -0.800 41.056 42.059 -0.337 0.000 0.908 65 L HN 0.093 nan 8.230 nan 0.000 0.437 66 I N 0.273 120.723 120.570 -0.201 0.000 2.286 66 I HA -0.190 3.980 4.170 -0.000 0.000 0.245 66 I C 2.557 178.595 176.117 -0.132 0.000 1.104 66 I CA 1.083 62.244 61.300 -0.232 0.000 1.397 66 I CB -0.866 36.964 38.000 -0.284 0.000 1.072 66 I HN 0.438 nan 8.210 nan 0.000 0.417 67 E N 1.042 121.191 120.200 -0.085 0.000 2.097 67 E HA -0.260 4.090 4.350 -0.000 0.000 0.196 67 E C 1.939 178.519 176.600 -0.035 0.000 1.000 67 E CA 1.568 57.934 56.400 -0.057 0.000 0.804 67 E CB 0.127 29.802 29.700 -0.042 0.000 0.740 67 E HN 0.517 nan 8.360 nan 0.000 0.454 68 E N 0.131 120.310 120.200 -0.035 0.000 2.072 68 E HA -0.172 4.178 4.350 -0.000 0.000 0.190 68 E C 2.221 178.630 176.600 -0.319 0.000 0.982 68 E CA 0.714 57.041 56.400 -0.122 0.000 0.803 68 E CB -0.106 29.507 29.700 -0.144 0.000 0.755 68 E HN 0.197 nan 8.360 nan 0.000 0.453 69 L N 1.957 123.025 121.223 -0.258 0.000 2.012 69 L HA -0.203 4.136 4.340 -0.000 0.000 0.210 69 L C 1.605 178.399 176.870 -0.127 0.000 1.073 69 L CA 1.778 56.479 54.840 -0.232 0.000 0.748 69 L CB -0.470 41.467 42.059 -0.205 0.000 0.891 69 L HN -0.004 nan 8.230 nan 0.000 0.431 70 N N -0.453 118.204 118.700 -0.071 0.000 2.166 70 N HA -0.216 4.524 4.740 -0.000 0.000 0.186 70 N C 1.880 177.391 175.510 0.001 0.000 1.019 70 N CA 1.452 54.512 53.050 0.018 0.000 0.856 70 N CB -0.265 38.199 38.487 -0.039 0.000 0.993 70 N HN 0.575 nan 8.380 nan 0.000 0.426 71 Q N 0.077 119.861 119.800 -0.026 0.000 2.046 71 Q HA 0.063 4.403 4.340 -0.000 0.000 0.200 71 Q C 1.998 178.010 176.000 0.021 0.000 0.975 71 Q CA 1.372 57.193 55.803 0.030 0.000 0.836 71 Q CB -0.078 28.746 28.738 0.143 0.000 0.896 71 Q HN 0.394 nan 8.270 nan 0.000 0.428 72 A N 0.540 123.311 122.820 -0.081 0.000 1.908 72 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 72 A C 2.008 179.478 177.584 -0.190 0.000 1.181 72 A CA 1.189 53.102 52.037 -0.206 0.000 0.627 72 A CB -0.762 18.005 19.000 -0.387 0.000 0.818 72 A HN 0.375 nan 8.150 nan 0.000 0.445 73 L N -1.037 120.170 121.223 -0.027 0.000 2.046 73 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 73 L C 2.667 179.610 176.870 0.121 0.000 1.077 73 L CA 1.706 56.602 54.840 0.092 0.000 0.747 73 L CB -0.448 41.680 42.059 0.116 0.000 0.896 73 L HN 0.369 nan 8.230 nan 0.000 0.432 74 E N -0.171 120.110 120.200 0.134 0.000 2.077 74 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 74 E C 2.108 178.752 176.600 0.075 0.000 0.989 74 E CA 1.704 58.189 56.400 0.142 0.000 0.800 74 E CB -0.185 29.591 29.700 0.127 0.000 0.746 74 E HN 0.285 nan 8.360 nan 0.000 0.452 75 T N 0.212 114.765 114.554 -0.002 0.000 2.708 75 T HA -0.124 4.226 4.350 -0.000 0.000 0.266 75 T C 1.338 176.069 174.700 0.052 0.000 1.037 75 T CA 1.253 63.331 62.100 -0.035 0.000 1.146 75 T CB -0.403 68.375 68.868 -0.149 0.000 0.865 75 T HN 0.115 nan 8.240 nan 0.000 0.435 76 F N 1.424 121.409 119.950 0.059 0.000 2.216 76 F HA 0.040 4.567 4.527 -0.000 0.000 0.300 76 F C 2.421 178.238 175.800 0.029 0.000 1.085 76 F CA 0.609 58.633 58.000 0.039 0.000 1.326 76 F CB -0.783 38.235 39.000 0.030 0.000 1.027 76 F HN 0.211 nan 8.300 nan 0.000 0.497 77 E N 0.351 120.685 120.200 0.222 0.000 2.150 77 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 77 E C 1.760 178.421 176.600 0.101 0.000 0.985 77 E CA 1.385 57.864 56.400 0.131 0.000 0.814 77 E CB -0.178 29.582 29.700 0.101 0.000 0.752 77 E HN 0.409 nan 8.360 nan 0.000 0.466 78 E N -0.003 120.258 120.200 0.103 0.000 2.474 78 E HA -0.031 4.319 4.350 -0.000 0.000 0.194 78 E C -0.309 176.339 176.600 0.079 0.000 1.041 78 E CA 0.009 56.455 56.400 0.076 0.000 0.874 78 E CB 0.255 29.992 29.700 0.061 0.000 0.914 78 E HN 0.147 nan 8.360 nan 0.000 0.498 79 D N 0.831 121.302 120.400 0.117 0.000 2.336 79 D HA 0.015 4.655 4.640 -0.000 0.000 0.249 79 D C -1.782 174.562 176.300 0.074 0.000 1.213 79 D CA -2.291 51.776 54.000 0.112 0.000 0.870 79 D CB 1.330 42.244 40.800 0.190 0.000 1.076 79 D HN -0.100 nan 8.370 nan 0.000 0.483 80 P HA -0.054 nan 4.420 nan 0.000 0.220 80 P C 0.767 178.082 177.300 0.024 0.000 1.148 80 P CA 0.723 63.840 63.100 0.028 0.000 0.803 80 P CB 0.202 31.912 31.700 0.017 0.000 0.782 81 A N -0.855 121.982 122.820 0.029 0.000 2.167 81 A HA 0.086 4.406 4.320 -0.000 0.000 0.214 81 A C 0.952 178.533 177.584 -0.005 0.000 1.151 81 A CA 0.419 52.465 52.037 0.015 0.000 0.735 81 A CB -0.619 18.392 19.000 0.018 0.000 0.802 81 A HN 0.059 nan 8.150 nan 0.000 0.467 82 V N 0.142 120.053 119.914 -0.005 0.000 2.364 82 V HA 0.458 4.578 4.120 -0.000 0.000 0.272 82 V C 1.401 177.470 176.094 -0.041 0.000 1.036 82 V CA 0.397 62.663 62.300 -0.058 0.000 0.880 82 V CB 1.049 32.822 31.823 -0.084 0.000 0.991 82 V HN 0.358 nan 8.190 nan 0.000 0.460 83 G N 3.320 112.087 108.800 -0.056 0.000 2.833 83 G HA2 0.582 4.542 3.960 -0.000 0.000 0.210 83 G HA3 0.582 4.542 3.960 -0.000 0.000 0.210 83 G C 0.309 175.175 174.900 -0.056 0.000 1.139 83 G CA 0.750 45.824 45.100 -0.043 0.000 0.771 83 G HN 0.988 nan 8.290 nan 0.000 0.535 84 A N -0.628 122.140 122.820 -0.087 0.000 2.608 84 A HA 0.717 5.037 4.320 -0.000 0.000 0.292 84 A C -1.820 175.682 177.584 -0.136 0.000 1.066 84 A CA -0.577 51.407 52.037 -0.088 0.000 0.676 84 A CB 0.920 19.873 19.000 -0.078 0.000 1.277 84 A HN 0.101 nan 8.150 nan 0.000 0.413 85 I N 0.789 121.298 120.570 -0.103 0.000 2.509 85 I HA 0.528 4.698 4.170 -0.000 0.000 0.293 85 I C -0.822 175.256 176.117 -0.066 0.000 1.020 85 I CA -1.069 60.167 61.300 -0.107 0.000 1.088 85 I CB 2.165 40.158 38.000 -0.012 0.000 1.267 85 I HN 0.352 nan 8.210 nan 0.000 0.430 86 V N 6.359 126.237 119.914 -0.061 0.000 2.417 86 V HA 0.413 4.533 4.120 -0.000 0.000 0.291 86 V C -0.537 175.584 176.094 0.046 0.000 1.024 86 V CA -0.651 61.638 62.300 -0.019 0.000 0.861 86 V CB 1.843 33.647 31.823 -0.033 0.000 0.985 86 V HN 0.396 nan 8.190 nan 0.000 0.436 87 L N 5.045 126.327 121.223 0.098 0.000 2.333 87 L HA 0.877 5.217 4.340 -0.000 0.000 0.280 87 L C -0.234 176.801 176.870 0.275 0.000 1.004 87 L CA 0.739 55.669 54.840 0.149 0.000 0.820 87 L CB 1.880 44.040 42.059 0.168 0.000 1.247 87 L HN 0.784 nan 8.230 nan 0.000 0.416 88 T N 2.163 116.823 114.554 0.176 0.000 2.812 88 T HA 0.852 5.202 4.350 -0.000 0.000 0.294 88 T C -0.220 174.501 174.700 0.034 0.000 1.159 88 T CA 0.055 62.310 62.100 0.259 0.000 1.008 88 T CB 1.382 70.358 68.868 0.179 0.000 1.289 88 T HN 0.811 nan 8.240 nan 0.000 0.514 89 G N -0.053 108.806 108.800 0.098 0.000 3.407 89 G HA2 0.695 4.655 3.960 -0.000 0.000 0.187 89 G HA3 0.695 4.655 3.960 -0.000 0.000 0.187 89 G C 0.353 175.263 174.900 0.017 0.000 1.262 89 G CA 0.078 45.142 45.100 -0.058 0.000 0.808 89 G HN 0.985 nan 8.290 nan 0.000 0.687 90 G N -1.305 107.509 108.800 0.023 0.000 2.557 90 G HA2 0.431 4.391 3.960 -0.000 0.000 0.302 90 G HA3 0.431 4.391 3.960 -0.000 0.000 0.302 90 G C 0.578 175.504 174.900 0.043 0.000 1.311 90 G CA 0.550 45.668 45.100 0.030 0.000 1.030 90 G HN 0.570 nan 8.290 nan 0.000 0.509 91 E N -0.881 119.336 120.200 0.029 0.000 2.358 91 E HA -0.045 4.305 4.350 -0.000 0.000 0.195 91 E C 1.759 178.354 176.600 -0.009 0.000 1.010 91 E CA 0.884 57.295 56.400 0.018 0.000 0.856 91 E CB 0.034 29.742 29.700 0.013 0.000 0.795 91 E HN 0.476 nan 8.360 nan 0.000 0.504 92 K N -0.083 120.314 120.400 -0.005 0.000 2.354 92 K HA 0.223 4.543 4.320 -0.000 0.000 0.194 92 K C -0.510 176.073 176.600 -0.028 0.000 1.045 92 K CA 0.593 56.855 56.287 -0.042 0.000 1.026 92 K CB 0.718 33.217 32.500 -0.002 0.000 0.866 92 K HN 0.101 nan 8.250 nan 0.000 0.530 93 A N 0.381 123.232 122.820 0.051 0.000 2.480 93 A HA 0.273 4.593 4.320 -0.000 0.000 0.289 93 A C -0.440 177.231 177.584 0.144 0.000 1.044 93 A CA -0.732 51.384 52.037 0.132 0.000 0.761 93 A CB 0.235 19.354 19.000 0.198 0.000 1.289 93 A HN 0.217 nan 8.150 nan 0.000 0.401 94 F N 3.021 122.965 119.950 -0.010 0.000 2.075 94 F HA 0.361 4.888 4.527 -0.000 0.000 0.297 94 F C 0.932 176.730 175.800 -0.003 0.000 1.113 94 F CA 1.901 59.894 58.000 -0.013 0.000 1.218 94 F CB 0.213 39.193 39.000 -0.033 0.000 0.984 94 F HN 1.093 nan 8.300 nan 0.000 0.472 95 A N -1.031 121.858 122.820 0.115 0.000 2.521 95 A HA 0.617 4.937 4.320 -0.000 0.000 0.298 95 A C 0.066 177.707 177.584 0.095 0.000 1.044 95 A CA -0.146 51.883 52.037 -0.014 0.000 0.911 95 A CB -0.177 18.710 19.000 -0.189 0.000 1.376 95 A HN 0.608 nan 8.150 nan 0.000 0.392 96 A N 1.143 123.993 122.820 0.049 0.000 2.238 96 A HA 0.581 4.901 4.320 -0.000 0.000 0.208 96 A C 1.240 178.831 177.584 0.013 0.000 1.177 96 A CA 1.450 53.494 52.037 0.012 0.000 0.804 96 A CB -0.339 18.619 19.000 -0.071 0.000 0.823 96 A HN 2.654 nan 8.150 nan 0.000 0.482 97 G N -2.914 105.912 108.800 0.044 0.000 2.337 97 G HA2 0.576 4.536 3.960 -0.000 0.000 0.298 97 G HA3 0.576 4.536 3.960 -0.000 0.000 0.298 97 G C -0.601 174.357 174.900 0.096 0.000 1.335 97 G CA -0.174 44.964 45.100 0.063 0.000 0.875 97 G HN 0.991 nan 8.290 nan 0.000 0.579 98 A N -0.819 122.086 122.820 0.143 0.000 2.326 98 A HA 0.794 5.114 4.320 -0.000 0.000 0.303 98 A C -0.441 177.192 177.584 0.083 0.000 1.164 98 A CA -0.313 51.840 52.037 0.193 0.000 0.929 98 A CB 1.124 20.297 19.000 0.288 0.000 1.363 98 A HN 0.624 nan 8.150 nan 0.000 0.498 99 D N -0.121 120.319 120.400 0.066 0.000 2.313 99 D HA 0.382 5.022 4.640 -0.000 0.000 0.239 99 D C 0.464 176.777 176.300 0.020 0.000 1.142 99 D CA -0.097 53.916 54.000 0.022 0.000 0.847 99 D CB 0.902 41.705 40.800 0.005 0.000 1.082 99 D HN 0.340 nan 8.370 nan 0.000 0.480 100 I N 3.897 124.472 120.570 0.008 0.000 2.480 100 I HA -0.197 3.973 4.170 -0.000 0.000 0.251 100 I C 2.353 178.469 176.117 -0.002 0.000 1.124 100 I CA 0.569 61.870 61.300 0.002 0.000 1.444 100 I CB 0.111 38.110 38.000 -0.002 0.000 1.098 100 I HN 0.352 nan 8.210 nan 0.000 0.428 101 K N 0.691 121.090 120.400 -0.002 0.000 2.127 101 K HA -0.268 4.052 4.320 -0.000 0.000 0.208 101 K C 1.780 178.378 176.600 -0.003 0.000 1.047 101 K CA 1.741 58.026 56.287 -0.003 0.000 0.927 101 K CB -0.508 31.990 32.500 -0.003 0.000 0.716 101 K HN 0.405 nan 8.250 nan 0.000 0.450 102 E N 0.230 120.429 120.200 -0.001 0.000 2.268 102 E HA -0.057 4.292 4.350 -0.000 0.000 0.195 102 E C 1.915 178.512 176.600 -0.005 0.000 0.995 102 E CA 0.920 57.320 56.400 -0.000 0.000 0.836 102 E CB 0.067 29.771 29.700 0.008 0.000 0.763 102 E HN 0.404 nan 8.360 nan 0.000 0.491 103 M N -0.618 118.976 119.600 -0.010 0.000 2.615 103 M HA -0.017 4.463 4.480 -0.000 0.000 0.262 103 M C 2.220 178.512 176.300 -0.015 0.000 1.198 103 M CA 0.222 55.509 55.300 -0.022 0.000 1.165 103 M CB 0.033 32.612 32.600 -0.035 0.000 1.310 103 M HN -0.008 nan 8.290 nan 0.000 0.494 104 Q N 1.708 121.502 119.800 -0.009 0.000 2.207 104 Q HA -0.244 4.096 4.340 -0.000 0.000 0.215 104 Q C 0.728 176.727 176.000 -0.003 0.000 1.006 104 Q CA 1.885 57.685 55.803 -0.006 0.000 0.903 104 Q CB -0.063 28.673 28.738 -0.003 0.000 0.947 104 Q HN 0.510 nan 8.270 nan 0.000 0.414 105 N N 0.096 118.794 118.700 -0.003 0.000 2.235 105 N HA 0.056 4.796 4.740 -0.000 0.000 0.209 105 N C -0.435 175.075 175.510 0.001 0.000 1.122 105 N CA 0.086 53.136 53.050 0.000 0.000 0.845 105 N CB 0.370 38.858 38.487 0.001 0.000 1.004 105 N HN 0.134 nan 8.380 nan 0.000 0.499 106 R N 1.142 121.640 120.500 -0.003 0.000 2.679 106 R HA 0.198 4.538 4.340 -0.000 0.000 0.269 106 R C 0.936 177.243 176.300 0.012 0.000 1.076 106 R CA 0.109 56.206 56.100 -0.004 0.000 1.160 106 R CB 0.088 30.376 30.300 -0.020 0.000 1.054 106 R HN 0.094 nan 8.270 nan 0.000 0.507 107 T N -2.454 112.109 114.554 0.015 0.000 2.948 107 T HA 0.242 4.592 4.350 -0.000 0.000 0.285 107 T C 1.005 175.743 174.700 0.063 0.000 1.019 107 T CA -0.830 61.300 62.100 0.050 0.000 1.013 107 T CB 0.761 69.655 68.868 0.044 0.000 1.117 107 T HN 0.458 nan 8.240 nan 0.000 0.533 108 F N 1.523 121.484 119.950 0.018 0.000 2.126 108 F HA -0.075 4.452 4.527 -0.000 0.000 0.299 108 F C 2.387 178.231 175.800 0.073 0.000 1.096 108 F CA 1.588 59.610 58.000 0.037 0.000 1.255 108 F CB -0.699 38.313 39.000 0.021 0.000 0.997 108 F HN 0.631 nan 8.300 nan 0.000 0.479 109 Q N 0.436 120.106 119.800 -0.217 0.000 2.050 109 Q HA -0.194 4.146 4.340 -0.000 0.000 0.202 109 Q C 1.979 177.873 176.000 -0.176 0.000 0.980 109 Q CA 1.914 57.575 55.803 -0.237 0.000 0.840 109 Q CB -0.544 28.178 28.738 -0.028 0.000 0.898 109 Q HN 0.356 nan 8.270 nan 0.000 0.424 110 D N -0.346 119.994 120.400 -0.101 0.000 2.149 110 D HA -0.179 4.461 4.640 -0.000 0.000 0.194 110 D C 1.818 178.051 176.300 -0.112 0.000 1.001 110 D CA 1.136 55.090 54.000 -0.077 0.000 0.849 110 D CB -0.346 40.427 40.800 -0.046 0.000 0.939 110 D HN 0.292 nan 8.370 nan 0.000 0.449 111 C N -0.320 118.888 119.300 -0.154 0.000 2.462 111 C HA -0.126 4.334 4.460 -0.000 0.000 0.278 111 C C 2.511 177.365 174.990 -0.227 0.000 1.253 111 C CA 0.007 58.929 59.018 -0.161 0.000 1.713 111 C CB -1.139 26.529 27.740 -0.120 0.000 2.049 111 C HN 0.358 nan 8.230 nan 0.000 0.477 112 Y N 1.945 122.003 120.300 -0.403 0.000 2.114 112 Y HA -0.207 4.343 4.550 -0.000 0.000 0.284 112 Y C 2.726 178.496 175.900 -0.216 0.000 1.143 112 Y CA 2.254 60.132 58.100 -0.370 0.000 1.135 112 Y CB -0.341 37.732 38.460 -0.646 0.000 0.980 112 Y HN 0.249 nan 8.280 nan 0.000 0.499 113 S N -0.219 115.459 115.700 -0.037 0.000 2.387 113 S HA 0.054 4.524 4.470 -0.000 0.000 0.226 113 S C 1.246 175.799 174.600 -0.078 0.000 1.026 113 S CA 0.496 58.684 58.200 -0.020 0.000 0.972 113 S CB -0.852 62.353 63.200 0.008 0.000 0.814 113 S HN 0.556 nan 8.310 nan 0.000 0.477 118 S N -0.662 115.083 115.700 0.075 0.000 2.377 118 S HA -0.039 4.431 4.470 -0.000 0.000 0.223 118 S C 1.313 175.926 174.600 0.022 0.000 1.030 118 S CA 1.324 59.541 58.200 0.029 0.000 0.970 118 S CB 0.009 63.241 63.200 0.054 0.000 0.830 118 S HN 0.651 nan 8.310 nan 0.000 0.473 119 H N -1.711 117.491 119.070 0.220 0.000 2.520 119 H HA 0.260 4.815 4.556 -0.000 0.000 0.284 119 H C 0.450 175.926 175.328 0.247 0.000 1.037 119 H CA -0.320 55.836 56.048 0.179 0.000 1.168 119 H CB -0.063 29.763 29.762 0.106 0.000 1.497 119 H HN 0.378 nan 8.280 nan 0.000 0.547 120 W N 1.417 122.772 121.300 0.092 0.000 2.525 120 W HA -0.054 4.606 4.660 -0.000 0.000 0.259 120 W C 0.658 177.211 176.519 0.057 0.000 1.253 120 W CA 1.117 58.501 57.345 0.065 0.000 1.262 120 W CB 0.208 29.690 29.460 0.036 0.000 1.122 120 W HN 0.332 nan 8.180 nan 0.000 0.607 121 D N -2.942 117.611 120.400 0.255 0.000 2.593 121 D HA -0.056 4.584 4.640 -0.000 0.000 0.241 121 D C 1.565 177.928 176.300 0.106 0.000 1.257 121 D CA -0.111 53.980 54.000 0.153 0.000 0.828 121 D CB -1.528 39.348 40.800 0.127 0.000 1.049 121 D HN 0.253 nan 8.370 nan 0.000 0.490 122 H N 0.776 119.875 119.070 0.048 0.000 2.422 122 H HA -0.085 4.471 4.556 -0.000 0.000 0.298 122 H C 1.697 177.040 175.328 0.025 0.000 1.098 122 H CA 0.946 57.014 56.048 0.032 0.000 1.315 122 H CB 0.295 30.082 29.762 0.041 0.000 1.382 122 H HN 0.288 nan 8.280 nan 0.000 0.523 123 I N 1.523 122.058 120.570 -0.057 0.000 2.454 123 I HA -0.235 3.934 4.170 -0.000 0.000 0.254 123 I C 2.238 178.300 176.117 -0.092 0.000 1.156 123 I CA 1.726 62.975 61.300 -0.085 0.000 1.433 123 I CB -0.178 37.812 38.000 -0.016 0.000 1.082 123 I HN 0.364 nan 8.210 nan 0.000 0.432 124 T N -2.239 112.277 114.554 -0.062 0.000 3.113 124 T HA -0.061 4.289 4.350 -0.000 0.000 0.263 124 T C 1.642 176.299 174.700 -0.072 0.000 1.143 124 T CA 0.501 62.575 62.100 -0.045 0.000 1.090 124 T CB -0.358 68.504 68.868 -0.009 0.000 0.922 124 T HN 0.439 nan 8.240 nan 0.000 0.521 125 R N 0.167 120.577 120.500 -0.151 0.000 2.362 125 R HA 0.322 4.662 4.340 -0.000 0.000 0.227 125 R C -0.022 176.187 176.300 -0.153 0.000 0.905 125 R CA -0.363 55.651 56.100 -0.142 0.000 1.067 125 R CB 0.214 30.427 30.300 -0.145 0.000 1.078 125 R HN 0.359 nan 8.270 nan 0.000 0.516 126 I N 2.203 122.670 120.570 -0.171 0.000 2.588 126 I HA -0.048 4.122 4.170 -0.000 0.000 0.283 126 I C 1.255 177.346 176.117 -0.044 0.000 1.119 126 I CA 0.370 61.611 61.300 -0.098 0.000 1.419 126 I CB 0.902 38.855 38.000 -0.078 0.000 1.394 126 I HN -0.045 nan 8.210 nan 0.000 0.562 127 K N 4.631 125.019 120.400 -0.020 0.000 2.211 127 K HA 0.075 4.395 4.320 -0.000 0.000 0.201 127 K C 0.527 177.122 176.600 -0.009 0.000 1.052 127 K CA 0.537 56.818 56.287 -0.010 0.000 0.973 127 K CB 0.010 32.509 32.500 -0.001 0.000 0.766 127 K HN 0.459 nan 8.250 nan 0.000 0.466 128 K N 1.894 122.292 120.400 -0.004 0.000 2.319 128 K HA 0.086 4.406 4.320 -0.000 0.000 0.265 128 K C -2.451 174.140 176.600 -0.016 0.000 1.000 128 K CA -1.561 54.721 56.287 -0.009 0.000 0.943 128 K CB -0.052 32.447 32.500 -0.001 0.000 0.950 128 K HN -0.128 nan 8.250 nan 0.000 0.485 129 P HA 0.043 nan 4.420 nan 0.000 0.271 129 P C -1.124 176.156 177.300 -0.033 0.000 1.218 129 P CA -0.240 62.842 63.100 -0.030 0.000 0.780 129 P CB 0.684 32.360 31.700 -0.039 0.000 0.901 130 V N 4.175 124.071 119.914 -0.031 0.000 2.577 130 V HA 0.401 4.521 4.120 -0.000 0.000 0.303 130 V C -0.056 176.013 176.094 -0.042 0.000 1.042 130 V CA -0.401 61.885 62.300 -0.023 0.000 0.872 130 V CB 1.692 33.517 31.823 0.003 0.000 0.998 130 V HN 0.381 nan 8.190 nan 0.000 0.423 131 I N 3.666 124.198 120.570 -0.064 0.000 2.404 131 I HA 0.714 4.884 4.170 -0.000 0.000 0.293 131 I C 0.433 176.524 176.117 -0.044 0.000 0.992 131 I CA -0.625 60.606 61.300 -0.115 0.000 1.149 131 I CB 1.938 39.804 38.000 -0.224 0.000 1.315 131 I HN 0.688 nan 8.210 nan 0.000 0.446 132 A N 5.246 128.045 122.820 -0.035 0.000 2.276 132 A HA 0.756 5.076 4.320 -0.000 0.000 0.300 132 A C 0.064 177.647 177.584 -0.002 0.000 1.235 132 A CA -0.462 51.587 52.037 0.020 0.000 0.867 132 A CB 0.617 19.555 19.000 -0.104 0.000 1.137 132 A HN 0.802 nan 8.150 nan 0.000 0.527 133 A N 3.187 126.065 122.820 0.098 0.000 2.366 133 A HA 0.550 4.870 4.320 -0.000 0.000 0.322 133 A C -0.368 177.281 177.584 0.109 0.000 1.397 133 A CA -0.332 51.784 52.037 0.130 0.000 0.984 133 A CB -0.018 19.072 19.000 0.150 0.000 1.149 133 A HN 0.861 nan 8.150 nan 0.000 0.540 134 V N 4.856 124.761 119.914 -0.014 0.000 2.318 134 V HA 0.196 4.316 4.120 -0.000 0.000 0.271 134 V C -0.132 175.954 176.094 -0.014 0.000 1.030 134 V CA -0.707 61.505 62.300 -0.147 0.000 0.844 134 V CB 0.530 32.118 31.823 -0.391 0.000 1.015 134 V HN 0.820 nan 8.190 nan 0.000 0.460 135 N N 3.270 122.007 118.700 0.062 0.000 2.487 135 N HA 0.652 5.392 4.740 -0.000 0.000 0.292 135 N C 0.658 176.143 175.510 -0.041 0.000 1.108 135 N CA 0.988 54.044 53.050 0.009 0.000 0.956 135 N CB 1.984 40.493 38.487 0.037 0.000 1.176 135 N HN 0.895 nan 8.380 nan 0.000 0.484 136 G N 0.922 109.640 108.800 -0.136 0.000 2.552 136 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.265 136 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.265 136 G C -0.800 173.944 174.900 -0.260 0.000 1.234 136 G CA -0.087 44.856 45.100 -0.261 0.000 0.944 136 G HN 0.493 nan 8.290 nan 0.000 0.568 137 Y N 1.183 121.443 120.300 -0.067 0.000 2.425 137 Y HA 0.462 5.012 4.550 -0.000 0.000 0.331 137 Y C 1.064 176.922 175.900 -0.069 0.000 1.157 137 Y CA 0.302 58.349 58.100 -0.089 0.000 1.372 137 Y CB 1.184 39.628 38.460 -0.027 0.000 1.253 137 Y HN 1.095 nan 8.280 nan 0.000 0.536 138 A N 5.988 128.806 122.820 -0.002 0.000 2.545 138 A HA 0.724 5.044 4.320 -0.000 0.000 0.300 138 A C -1.268 176.372 177.584 0.094 0.000 1.252 138 A CA -0.570 51.501 52.037 0.057 0.000 0.753 138 A CB -0.083 18.781 19.000 -0.227 0.000 1.144 138 A HN 0.732 nan 8.150 nan 0.000 0.457 139 L N 1.975 123.278 121.223 0.134 0.000 2.401 139 L HA 0.796 5.136 4.340 -0.000 0.000 0.266 139 L C 1.074 178.013 176.870 0.115 0.000 0.991 139 L CA -0.155 54.748 54.840 0.104 0.000 0.818 139 L CB 1.931 44.006 42.059 0.026 0.000 1.321 139 L HN 1.123 nan 8.230 nan 0.000 0.413 140 G N 1.743 110.612 108.800 0.115 0.000 2.583 140 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.292 140 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.292 140 G C 0.857 175.872 174.900 0.192 0.000 1.203 140 G CA 0.375 45.550 45.100 0.124 0.000 0.987 140 G HN 1.045 nan 8.290 nan 0.000 0.554 141 G N 0.387 109.345 108.800 0.263 0.000 2.475 141 G HA2 0.155 4.115 3.960 -0.000 0.000 0.220 141 G HA3 0.155 4.115 3.960 -0.000 0.000 0.220 141 G C 1.894 176.953 174.900 0.265 0.000 1.125 141 G CA 2.162 47.523 45.100 0.435 0.000 0.755 141 G HN 1.833 nan 8.290 nan 0.000 0.565 142 G N -0.111 108.811 108.800 0.204 0.000 2.418 142 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.217 142 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.217 142 G C 1.963 177.067 174.900 0.340 0.000 1.158 142 G CA 1.319 46.567 45.100 0.247 0.000 0.771 142 G HN 0.494 nan 8.290 nan 0.000 0.545 143 C N 0.545 120.000 119.300 0.258 0.000 2.429 143 C HA 0.022 4.481 4.460 -0.000 0.000 0.277 143 C C 2.805 177.925 174.990 0.218 0.000 1.262 143 C CA 1.528 60.705 59.018 0.264 0.000 1.733 143 C CB -0.941 26.949 27.740 0.250 0.000 2.010 143 C HN 0.620 nan 8.230 nan 0.000 0.483 144 E N 0.076 120.399 120.200 0.206 0.000 2.085 144 E HA -0.260 4.090 4.350 -0.000 0.000 0.194 144 E C 1.934 178.637 176.600 0.172 0.000 0.994 144 E CA 1.537 58.045 56.400 0.180 0.000 0.801 144 E CB -0.360 29.476 29.700 0.226 0.000 0.743 144 E HN 0.627 nan 8.360 nan 0.000 0.453 145 L N 0.825 122.171 121.223 0.205 0.000 2.093 145 L HA -0.091 4.249 4.340 -0.000 0.000 0.208 145 L C 2.169 179.177 176.870 0.231 0.000 1.085 145 L CA 1.942 56.890 54.840 0.181 0.000 0.755 145 L CB -0.539 41.594 42.059 0.125 0.000 0.904 145 L HN 0.034 nan 8.230 nan 0.000 0.435 146 A N -0.550 122.432 122.820 0.269 0.000 1.902 146 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 146 A C 2.268 179.874 177.584 0.036 0.000 1.181 146 A CA 2.068 54.145 52.037 0.066 0.000 0.623 146 A CB -0.583 18.310 19.000 -0.178 0.000 0.818 146 A HN 0.539 nan 8.150 nan 0.000 0.443 147 M N -1.325 118.302 119.600 0.046 0.000 2.374 147 M HA -0.055 4.425 4.480 -0.000 0.000 0.264 147 M C 2.119 178.408 176.300 -0.018 0.000 1.067 147 M CA 1.180 56.472 55.300 -0.012 0.000 1.103 147 M CB -0.372 32.217 32.600 -0.019 0.000 1.402 147 M HN 0.418 nan 8.290 nan 0.000 0.444 148 M N -0.769 118.844 119.600 0.022 0.000 2.394 148 M HA -0.065 4.415 4.480 -0.000 0.000 0.264 148 M C 0.870 177.175 176.300 0.008 0.000 1.073 148 M CA 0.226 55.533 55.300 0.012 0.000 1.111 148 M CB -0.251 32.373 32.600 0.040 0.000 1.401 148 M HN 0.257 nan 8.290 nan 0.000 0.448 149 C N 1.458 120.770 119.300 0.020 0.000 2.705 149 C HA -0.030 4.430 4.460 -0.000 0.000 0.382 149 C C 1.757 176.742 174.990 -0.009 0.000 1.322 149 C CA -0.772 58.252 59.018 0.010 0.000 2.290 149 C CB 0.247 27.999 27.740 0.021 0.000 2.650 149 C HN 0.512 nan 8.230 nan 0.000 0.695 150 D N 0.279 120.671 120.400 -0.014 0.000 2.149 150 D HA 0.083 4.723 4.640 -0.000 0.000 0.201 150 D C 0.357 176.647 176.300 -0.016 0.000 0.972 150 D CA 1.477 55.473 54.000 -0.008 0.000 0.835 150 D CB 0.196 40.990 40.800 -0.010 0.000 0.966 150 D HN 0.498 nan 8.370 nan 0.000 0.476 151 I N 0.505 121.048 120.570 -0.045 0.000 2.730 151 I HA 0.328 4.497 4.170 -0.000 0.000 0.298 151 I C -0.724 175.351 176.117 -0.070 0.000 1.089 151 I CA -0.738 60.528 61.300 -0.058 0.000 1.041 151 I CB 3.040 40.965 38.000 -0.126 0.000 1.235 151 I HN -0.320 nan 8.210 nan 0.000 0.423 152 I N 4.872 125.437 120.570 -0.009 0.000 2.466 152 I HA 0.361 4.531 4.170 -0.000 0.000 0.289 152 I C -1.356 174.908 176.117 0.245 0.000 1.026 152 I CA -0.781 60.540 61.300 0.034 0.000 1.078 152 I CB 1.661 39.658 38.000 -0.005 0.000 1.249 152 I HN 0.315 nan 8.210 nan 0.000 0.429 153 Y N 4.061 124.394 120.300 0.054 0.000 2.341 153 Y HA 0.686 5.236 4.550 -0.000 0.000 0.337 153 Y C 0.354 176.321 175.900 0.112 0.000 1.014 153 Y CA -1.596 56.573 58.100 0.114 0.000 1.111 153 Y CB 2.020 40.602 38.460 0.202 0.000 1.194 153 Y HN 0.559 nan 8.280 nan 0.000 0.462 154 A N 2.147 125.109 122.820 0.237 0.000 2.337 154 A HA 0.757 5.077 4.320 -0.000 0.000 0.329 154 A C 0.442 178.105 177.584 0.132 0.000 1.146 154 A CA -0.217 51.934 52.037 0.191 0.000 0.800 154 A CB 0.596 19.745 19.000 0.247 0.000 1.220 154 A HN 0.846 nan 8.150 nan 0.000 0.472 155 G N -0.030 108.830 108.800 0.100 0.000 2.634 155 G HA2 0.356 4.316 3.960 -0.000 0.000 0.255 155 G HA3 0.356 4.316 3.960 -0.000 0.000 0.255 155 G C 0.449 175.368 174.900 0.032 0.000 1.205 155 G CA -0.031 45.113 45.100 0.074 0.000 0.884 155 G HN 0.861 nan 8.290 nan 0.000 0.549 156 E N -0.439 119.773 120.200 0.020 0.000 2.160 156 E HA -0.090 4.260 4.350 -0.000 0.000 0.195 156 E C 1.414 178.005 176.600 -0.016 0.000 0.991 156 E CA 0.960 57.359 56.400 -0.002 0.000 0.810 156 E CB 0.118 29.816 29.700 -0.003 0.000 0.742 156 E HN 0.308 nan 8.360 nan 0.000 0.466 157 K N -0.047 120.332 120.400 -0.035 0.000 2.576 157 K HA 0.284 4.604 4.320 -0.000 0.000 0.209 157 K C -0.335 176.197 176.600 -0.114 0.000 1.049 157 K CA -0.174 56.071 56.287 -0.070 0.000 1.140 157 K CB 1.215 33.663 32.500 -0.087 0.000 0.871 157 K HN -0.009 nan 8.250 nan 0.000 0.479 158 A N 1.341 124.111 122.820 -0.084 0.000 2.386 158 A HA 0.255 4.575 4.320 -0.000 0.000 0.248 158 A C -0.196 177.282 177.584 -0.177 0.000 1.082 158 A CA 0.106 52.039 52.037 -0.172 0.000 0.789 158 A CB 0.492 19.397 19.000 -0.158 0.000 1.025 158 A HN 0.313 nan 8.150 nan 0.000 0.490 159 Q N -0.371 119.240 119.800 -0.316 0.000 2.345 159 Q HA 0.564 4.903 4.340 -0.000 0.000 0.275 159 Q C -1.942 173.882 176.000 -0.293 0.000 1.063 159 Q CA -0.238 55.486 55.803 -0.130 0.000 0.819 159 Q CB 2.304 31.045 28.738 0.005 0.000 1.356 159 Q HN 0.657 nan 8.270 nan 0.000 0.418 160 F N -0.013 119.977 119.950 0.067 0.000 2.508 160 F HA 0.876 5.403 4.527 -0.000 0.000 0.325 160 F C 0.657 176.496 175.800 0.065 0.000 1.090 160 F CA -0.483 57.553 58.000 0.060 0.000 0.945 160 F CB 2.522 41.533 39.000 0.019 0.000 1.156 160 F HN 0.577 nan 8.300 nan 0.000 0.463 161 G N 1.291 110.232 108.800 0.235 0.000 2.547 161 G HA2 0.480 4.440 3.960 -0.000 0.000 0.291 161 G HA3 0.480 4.440 3.960 -0.000 0.000 0.291 161 G C -2.142 172.831 174.900 0.120 0.000 1.471 161 G CA -0.786 44.404 45.100 0.150 0.000 0.798 161 G HN 0.289 nan 8.290 nan 0.000 0.504 162 Q N 0.881 120.732 119.800 0.086 0.000 2.798 162 Q HA 0.268 4.608 4.340 -0.000 0.000 0.250 162 Q C -2.184 173.842 176.000 0.045 0.000 1.006 162 Q CA -1.601 54.243 55.803 0.068 0.000 0.759 162 Q CB 2.654 31.428 28.738 0.060 0.000 1.201 162 Q HN 0.461 nan 8.270 nan 0.000 0.486 163 P HA 0.054 nan 4.420 nan 0.000 0.255 163 P C 0.441 177.749 177.300 0.012 0.000 1.301 163 P CA 0.182 63.292 63.100 0.018 0.000 0.817 163 P CB 0.672 32.373 31.700 0.002 0.000 1.259 164 E N 0.362 120.572 120.200 0.018 0.000 2.130 164 E HA -0.193 4.157 4.350 -0.000 0.000 0.196 164 E C 1.732 178.335 176.600 0.004 0.000 0.998 164 E CA 0.968 57.373 56.400 0.009 0.000 0.806 164 E CB -0.996 28.709 29.700 0.009 0.000 0.738 164 E HN 0.185 nan 8.360 nan 0.000 0.459 165 I N 0.268 120.842 120.570 0.007 0.000 2.423 165 I HA -0.223 3.947 4.170 -0.000 0.000 0.254 165 I C 1.543 177.662 176.117 0.002 0.000 1.151 165 I CA 1.259 62.562 61.300 0.004 0.000 1.421 165 I CB 0.032 38.036 38.000 0.007 0.000 1.079 165 I HN 0.105 nan 8.210 nan 0.000 0.431 166 L N -0.551 120.674 121.223 0.002 0.000 2.465 166 L HA -0.065 4.275 4.340 -0.000 0.000 0.224 166 L C 1.586 178.455 176.870 -0.003 0.000 1.145 166 L CA 0.575 55.415 54.840 -0.001 0.000 0.834 166 L CB -0.371 41.686 42.059 -0.002 0.000 0.944 166 L HN 0.243 nan 8.230 nan 0.000 0.451 167 L N -0.806 120.415 121.223 -0.003 0.000 2.728 167 L HA 0.339 4.679 4.340 -0.000 0.000 0.238 167 L C 1.240 178.107 176.870 -0.004 0.000 1.143 167 L CA 0.201 55.039 54.840 -0.005 0.000 0.937 167 L CB 0.049 42.105 42.059 -0.006 0.000 1.225 167 L HN 0.308 nan 8.230 nan 0.000 0.507 168 G N 0.615 109.414 108.800 -0.003 0.000 2.160 168 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.244 168 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.244 168 G C 0.166 175.064 174.900 -0.003 0.000 1.022 168 G CA 0.623 45.722 45.100 -0.002 0.000 0.741 168 G HN 0.356 nan 8.290 nan 0.000 0.508 169 T N -0.958 113.594 114.554 -0.004 0.000 2.669 169 T HA 0.796 5.146 4.350 -0.000 0.000 0.283 169 T C -0.006 174.691 174.700 -0.005 0.000 1.019 169 T CA -0.044 62.053 62.100 -0.006 0.000 1.039 169 T CB 1.420 70.279 68.868 -0.014 0.000 1.374 169 T HN 1.233 nan 8.240 nan 0.000 0.523 170 I N -0.804 119.761 120.570 -0.008 0.000 3.108 170 I HA 0.781 4.951 4.170 -0.000 0.000 0.312 170 I C -2.842 173.268 176.117 -0.011 0.000 1.095 170 I CA -3.181 58.116 61.300 -0.004 0.000 1.000 170 I CB 1.801 39.800 38.000 -0.001 0.000 1.229 170 I HN 0.343 nan 8.210 nan 0.000 0.454 171 P HA 0.175 nan 4.420 nan 0.000 0.265 171 P C 0.279 177.567 177.300 -0.020 0.000 1.193 171 P CA 0.079 63.180 63.100 0.002 0.000 0.765 171 P CB 0.711 32.424 31.700 0.022 0.000 0.823 172 G N 1.562 110.330 108.800 -0.053 0.000 3.519 172 G HA2 0.383 4.343 3.960 -0.000 0.000 0.269 172 G HA3 0.383 4.343 3.960 -0.000 0.000 0.269 172 G C 0.396 175.249 174.900 -0.078 0.000 1.028 172 G CA 0.120 45.165 45.100 -0.091 0.000 0.809 172 G HN 0.602 nan 8.290 nan 0.000 0.521 173 A N -0.339 122.485 122.820 0.007 0.000 2.992 173 A HA 0.597 4.917 4.320 -0.000 0.000 0.263 173 A C 1.224 178.863 177.584 0.092 0.000 0.928 173 A CA 0.564 52.651 52.037 0.082 0.000 1.061 173 A CB -0.364 18.797 19.000 0.268 0.000 1.173 173 A HN 1.427 nan 8.150 nan 0.000 0.482 174 G N -1.024 107.801 108.800 0.042 0.000 2.176 174 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.232 174 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.232 174 G C 1.353 176.262 174.900 0.016 0.000 0.986 174 G CA 0.578 45.689 45.100 0.019 0.000 0.643 174 G HN 1.580 nan 8.290 nan 0.000 0.522 175 G N 0.312 109.135 108.800 0.038 0.000 2.479 175 G HA2 0.070 4.030 3.960 -0.000 0.000 0.220 175 G HA3 0.070 4.030 3.960 -0.000 0.000 0.220 175 G C 1.679 176.588 174.900 0.015 0.000 1.115 175 G CA 2.321 47.442 45.100 0.036 0.000 0.757 175 G HN 1.533 nan 8.290 nan 0.000 0.560 176 T N -3.808 110.750 114.554 0.006 0.000 3.060 176 T HA 0.232 4.582 4.350 -0.000 0.000 0.249 176 T C 1.902 176.596 174.700 -0.010 0.000 1.079 176 T CA 0.387 62.487 62.100 0.001 0.000 1.013 176 T CB 0.389 69.259 68.868 0.003 0.000 0.975 176 T HN 0.146 nan 8.240 nan 0.000 0.518 177 Q N 1.029 120.816 119.800 -0.021 0.000 2.581 177 Q HA 0.344 4.684 4.340 -0.000 0.000 0.222 177 Q C 2.396 178.346 176.000 -0.083 0.000 0.904 177 Q CA 0.479 56.258 55.803 -0.039 0.000 0.923 177 Q CB 0.064 28.780 28.738 -0.036 0.000 1.117 177 Q HN 0.451 nan 8.270 nan 0.000 0.618 178 R N 0.461 120.902 120.500 -0.099 0.000 2.093 178 R HA 0.007 4.347 4.340 -0.000 0.000 0.224 178 R C 2.281 178.505 176.300 -0.127 0.000 1.101 178 R CA 0.539 56.539 56.100 -0.167 0.000 0.979 178 R CB -0.193 30.014 30.300 -0.154 0.000 0.877 178 R HN 0.060 nan 8.270 nan 0.000 0.441 179 L N 0.832 122.013 121.223 -0.071 0.000 2.017 179 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 179 L C 1.900 178.741 176.870 -0.050 0.000 1.073 179 L CA 1.985 56.791 54.840 -0.057 0.000 0.745 179 L CB -0.703 41.343 42.059 -0.022 0.000 0.894 179 L HN 0.050 nan 8.230 nan 0.000 0.432 180 T N -0.426 114.107 114.554 -0.036 0.000 2.720 180 T HA -0.214 4.136 4.350 -0.000 0.000 0.268 180 T C 1.980 176.671 174.700 -0.015 0.000 1.037 180 T CA 1.813 63.902 62.100 -0.019 0.000 1.144 180 T CB -0.292 68.570 68.868 -0.010 0.000 0.864 180 T HN 0.336 nan 8.240 nan 0.000 0.444 181 R N 0.770 121.251 120.500 -0.032 0.000 2.152 181 R HA 0.082 4.422 4.340 -0.000 0.000 0.232 181 R C 2.632 178.943 176.300 0.017 0.000 1.117 181 R CA 1.135 57.237 56.100 0.005 0.000 0.981 181 R CB -0.280 29.981 30.300 -0.064 0.000 0.870 181 R HN 0.386 nan 8.270 nan 0.000 0.451 182 A N 0.327 123.124 122.820 -0.039 0.000 1.887 182 A HA -0.034 4.285 4.320 -0.000 0.000 0.212 182 A C 2.028 179.596 177.584 -0.026 0.000 1.198 182 A CA 1.156 53.175 52.037 -0.031 0.000 0.628 182 A CB -0.036 18.914 19.000 -0.083 0.000 0.847 182 A HN 0.215 nan 8.150 nan 0.000 0.449 183 V N -3.791 116.102 119.914 -0.035 0.000 3.621 183 V HA 0.566 4.686 4.120 -0.000 0.000 0.285 183 V C 0.843 176.928 176.094 -0.014 0.000 1.346 183 V CA 0.347 62.628 62.300 -0.031 0.000 1.104 183 V CB -0.943 30.853 31.823 -0.045 0.000 0.913 183 V HN 1.726 nan 8.190 nan 0.000 0.432 184 G N 0.750 109.547 108.800 -0.005 0.000 2.692 184 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.686 184 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.686 184 G C 0.140 175.040 174.900 0.000 0.000 1.243 184 G CA 0.131 45.232 45.100 0.001 0.000 0.782 184 G HN 0.451 nan 8.290 nan 0.000 0.625 185 K N 0.173 120.575 120.400 0.004 0.000 2.020 185 K HA -0.133 4.187 4.320 -0.000 0.000 0.212 185 K C 2.815 179.417 176.600 0.003 0.000 1.050 185 K CA 2.489 58.779 56.287 0.004 0.000 0.929 185 K CB -0.342 32.161 32.500 0.005 0.000 0.714 185 K HN 0.578 nan 8.250 nan 0.000 0.443 186 S N 0.475 116.176 115.700 0.002 0.000 2.356 186 S HA -0.148 4.322 4.470 -0.000 0.000 0.223 186 S C 1.896 176.498 174.600 0.003 0.000 1.032 186 S CA 1.320 59.522 58.200 0.003 0.000 1.005 186 S CB -0.292 62.910 63.200 0.002 0.000 0.867 186 S HN 0.367 nan 8.310 nan 0.000 0.449 187 L N 1.502 122.726 121.223 0.001 0.000 2.093 187 L HA 0.211 4.550 4.340 -0.000 0.000 0.208 187 L C 2.391 179.263 176.870 0.004 0.000 1.085 187 L CA 1.875 56.716 54.840 0.002 0.000 0.755 187 L CB -0.989 41.068 42.059 -0.004 0.000 0.904 187 L HN 0.323 nan 8.230 nan 0.000 0.435 188 A N -0.881 121.939 122.820 0.001 0.000 1.898 188 A HA -0.162 4.158 4.320 -0.000 0.000 0.216 188 A C 2.210 179.799 177.584 0.007 0.000 1.181 188 A CA 1.811 53.850 52.037 0.002 0.000 0.620 188 A CB -0.465 18.534 19.000 -0.003 0.000 0.819 188 A HN 0.433 nan 8.150 nan 0.000 0.442 189 M N -0.719 118.884 119.600 0.006 0.000 2.086 189 M HA -0.150 4.330 4.480 -0.000 0.000 0.261 189 M C 2.093 178.399 176.300 0.010 0.000 1.067 189 M CA 1.895 57.199 55.300 0.008 0.000 1.116 189 M CB -1.222 31.382 32.600 0.006 0.000 1.348 189 M HN 0.690 nan 8.290 nan 0.000 0.407 190 E N 0.168 120.374 120.200 0.010 0.000 2.085 190 E HA -0.212 4.138 4.350 -0.000 0.000 0.194 190 E C 2.014 178.625 176.600 0.018 0.000 0.994 190 E CA 1.458 57.866 56.400 0.013 0.000 0.801 190 E CB 0.029 29.736 29.700 0.013 0.000 0.743 190 E HN 0.446 nan 8.360 nan 0.000 0.453 191 M N -0.342 119.271 119.600 0.021 0.000 2.156 191 M HA -0.125 4.355 4.480 -0.000 0.000 0.264 191 M C 2.257 178.574 176.300 0.028 0.000 1.067 191 M CA 0.897 56.215 55.300 0.030 0.000 1.131 191 M CB 0.176 32.798 32.600 0.037 0.000 1.368 191 M HN 0.056 nan 8.290 nan 0.000 0.416 192 V N 0.527 120.455 119.914 0.022 0.000 2.548 192 V HA -0.168 3.952 4.120 -0.000 0.000 0.249 192 V C 2.099 178.202 176.094 0.016 0.000 1.055 192 V CA 1.276 63.589 62.300 0.020 0.000 1.065 192 V CB -0.476 31.357 31.823 0.016 0.000 0.681 192 V HN 0.456 nan 8.190 nan 0.000 0.462 193 L N 0.306 121.537 121.223 0.013 0.000 2.270 193 L HA -0.045 4.295 4.340 -0.000 0.000 0.210 193 L C 2.542 179.418 176.870 0.011 0.000 1.104 193 L CA 1.737 56.583 54.840 0.010 0.000 0.804 193 L CB -0.757 41.307 42.059 0.008 0.000 0.937 193 L HN 0.549 nan 8.230 nan 0.000 0.450 194 T N -4.706 109.857 114.554 0.014 0.000 3.023 194 T HA 0.233 4.583 4.350 -0.000 0.000 0.249 194 T C 1.585 176.295 174.700 0.017 0.000 1.050 194 T CA 0.629 62.738 62.100 0.015 0.000 1.088 194 T CB 0.684 69.562 68.868 0.017 0.000 0.946 194 T HN 0.369 nan 8.240 nan 0.000 0.480 195 G N 1.596 110.409 108.800 0.022 0.000 2.176 195 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.253 195 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.253 195 G C -0.328 174.591 174.900 0.032 0.000 0.979 195 G CA 0.071 45.185 45.100 0.025 0.000 0.641 195 G HN 0.602 nan 8.290 nan 0.000 0.530 196 D N 0.652 121.072 120.400 0.034 0.000 2.399 196 D HA 0.407 5.047 4.640 -0.000 0.000 0.241 196 D C 1.197 177.534 176.300 0.061 0.000 1.133 196 D CA 0.143 54.168 54.000 0.042 0.000 0.890 196 D CB 0.511 41.334 40.800 0.037 0.000 1.201 196 D HN 0.423 nan 8.370 nan 0.000 0.432 197 R N 0.832 121.376 120.500 0.074 0.000 2.528 197 R HA 0.580 4.920 4.340 -0.000 0.000 0.271 197 R C 0.276 176.639 176.300 0.105 0.000 1.056 197 R CA -0.624 55.539 56.100 0.106 0.000 1.117 197 R CB 0.891 31.265 30.300 0.123 0.000 1.085 197 R HN 0.487 nan 8.270 nan 0.000 0.530 198 I N -2.208 118.446 120.570 0.140 0.000 2.846 198 I HA 0.512 4.682 4.170 -0.000 0.000 0.307 198 I C 0.042 176.258 176.117 0.165 0.000 1.053 198 I CA -0.987 60.388 61.300 0.125 0.000 1.050 198 I CB 2.224 40.288 38.000 0.106 0.000 1.239 198 I HN 0.582 nan 8.210 nan 0.000 0.439 199 S N 2.941 118.712 115.700 0.118 0.000 2.669 199 S HA 0.571 5.041 4.470 -0.000 0.000 0.270 199 S C 1.167 175.861 174.600 0.158 0.000 1.225 199 S CA -0.151 58.115 58.200 0.111 0.000 0.991 199 S CB 1.557 64.791 63.200 0.057 0.000 0.987 199 S HN 0.984 nan 8.310 nan 0.000 0.552 200 A N 0.533 123.439 122.820 0.144 0.000 1.933 200 A HA -0.119 4.201 4.320 -0.000 0.000 0.218 200 A C 2.301 179.925 177.584 0.066 0.000 1.175 200 A CA 1.509 53.644 52.037 0.163 0.000 0.628 200 A CB -1.013 18.049 19.000 0.103 0.000 0.814 200 A HN 0.890 nan 8.150 nan 0.000 0.444 201 Q N -0.589 119.230 119.800 0.031 0.000 2.123 201 Q HA -0.145 4.195 4.340 -0.000 0.000 0.199 201 Q C 1.320 177.316 176.000 -0.007 0.000 0.966 201 Q CA 1.278 57.079 55.803 -0.003 0.000 0.845 201 Q CB -0.205 28.528 28.738 -0.009 0.000 0.907 201 Q HN 0.615 nan 8.270 nan 0.000 0.439 202 D N 0.835 121.241 120.400 0.010 0.000 2.117 202 D HA -0.115 4.525 4.640 -0.000 0.000 0.198 202 D C 1.820 178.102 176.300 -0.031 0.000 0.982 202 D CA 1.269 55.268 54.000 -0.002 0.000 0.828 202 D CB -0.123 40.688 40.800 0.019 0.000 0.967 202 D HN 0.207 nan 8.370 nan 0.000 0.464 203 A N 1.112 123.907 122.820 -0.043 0.000 1.908 203 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 203 A C 2.114 179.614 177.584 -0.140 0.000 1.181 203 A CA 2.004 53.944 52.037 -0.162 0.000 0.627 203 A CB -0.492 18.298 19.000 -0.350 0.000 0.818 203 A HN 0.198 nan 8.150 nan 0.000 0.445 204 K N -0.500 119.848 120.400 -0.088 0.000 2.057 204 K HA -0.188 4.132 4.320 -0.000 0.000 0.206 204 K C 2.306 178.867 176.600 -0.066 0.000 1.050 204 K CA 1.523 57.762 56.287 -0.080 0.000 0.935 204 K CB -0.215 32.240 32.500 -0.074 0.000 0.715 204 K HN 0.626 nan 8.250 nan 0.000 0.439 205 Q N -0.114 119.654 119.800 -0.053 0.000 2.170 205 Q HA -0.113 4.227 4.340 -0.000 0.000 0.203 205 Q C 1.542 177.518 176.000 -0.041 0.000 0.976 205 Q CA 1.459 57.236 55.803 -0.042 0.000 0.858 205 Q CB -0.126 28.593 28.738 -0.032 0.000 0.907 205 Q HN 0.406 nan 8.270 nan 0.000 0.433 206 A N -0.306 122.483 122.820 -0.051 0.000 2.208 206 A HA 0.264 4.584 4.320 -0.000 0.000 0.209 206 A C 1.542 179.094 177.584 -0.053 0.000 1.161 206 A CA 0.853 52.861 52.037 -0.048 0.000 0.782 206 A CB -0.393 18.574 19.000 -0.055 0.000 0.816 206 A HN 0.683 nan 8.150 nan 0.000 0.477 207 G N -1.391 107.372 108.800 -0.062 0.000 2.143 207 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.249 207 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.249 207 G C 0.764 175.616 174.900 -0.081 0.000 0.981 207 G CA 0.596 45.664 45.100 -0.055 0.000 0.665 207 G HN 0.901 nan 8.290 nan 0.000 0.528 208 L N 0.382 121.520 121.223 -0.142 0.000 2.156 208 L HA 0.479 4.819 4.340 -0.000 0.000 0.208 208 L C 1.452 178.184 176.870 -0.230 0.000 1.095 208 L CA 2.137 56.846 54.840 -0.219 0.000 0.770 208 L CB 0.126 41.976 42.059 -0.349 0.000 0.914 208 L HN 1.018 nan 8.230 nan 0.000 0.439 209 V N -3.633 116.166 119.914 -0.192 0.000 3.040 209 V HA 0.634 4.754 4.120 -0.000 0.000 0.312 209 V C 0.530 176.605 176.094 -0.032 0.000 1.115 209 V CA 0.134 62.373 62.300 -0.102 0.000 0.998 209 V CB 1.598 33.362 31.823 -0.099 0.000 1.042 209 V HN 0.172 nan 8.190 nan 0.000 0.433 210 S N 0.624 116.353 115.700 0.049 0.000 2.520 210 S HA 0.462 4.932 4.470 -0.000 0.000 0.219 210 S C 0.427 175.007 174.600 -0.032 0.000 1.028 210 S CA -0.354 57.869 58.200 0.038 0.000 0.921 210 S CB 0.062 63.317 63.200 0.092 0.000 0.844 210 S HN 0.759 nan 8.310 nan 0.000 0.495 211 K N 0.855 121.195 120.400 -0.101 0.000 2.482 211 K HA 0.593 4.913 4.320 -0.000 0.000 0.257 211 K C -1.451 174.907 176.600 -0.402 0.000 0.969 211 K CA -0.484 55.558 56.287 -0.409 0.000 0.842 211 K CB 2.165 34.155 32.500 -0.850 0.000 1.359 211 K HN 0.157 nan 8.250 nan 0.000 0.441 212 I N 1.842 122.080 120.570 -0.553 0.000 2.436 212 I HA 0.425 4.595 4.170 -0.000 0.000 0.289 212 I C -0.989 174.719 176.117 -0.681 0.000 1.010 212 I CA -0.754 60.312 61.300 -0.392 0.000 1.098 212 I CB 1.004 38.865 38.000 -0.233 0.000 1.266 212 I HN 0.316 nan 8.210 nan 0.000 0.434 213 F N 5.631 125.531 119.950 -0.084 0.000 2.577 213 F HA 0.547 5.074 4.527 -0.000 0.000 0.318 213 F C -2.238 173.542 175.800 -0.032 0.000 1.065 213 F CA -2.573 55.387 58.000 -0.068 0.000 0.929 213 F CB 1.398 40.357 39.000 -0.069 0.000 1.237 213 F HN 0.173 nan 8.300 nan 0.000 0.468 214 P HA -0.034 nan 4.420 nan 0.000 0.264 214 P C 0.979 178.338 177.300 0.099 0.000 1.179 214 P CA 0.327 63.489 63.100 0.104 0.000 0.763 214 P CB 0.485 32.240 31.700 0.092 0.000 0.806 215 V N 3.220 123.169 119.914 0.058 0.000 2.282 215 V HA -0.271 3.849 4.120 -0.000 0.000 0.249 215 V C 2.160 178.280 176.094 0.043 0.000 1.057 215 V CA 2.355 64.682 62.300 0.045 0.000 1.032 215 V CB -1.089 30.745 31.823 0.018 0.000 0.645 215 V HN 0.690 nan 8.190 nan 0.000 0.447 216 E N 0.802 121.023 120.200 0.034 0.000 2.358 216 E HA -0.128 4.222 4.350 -0.000 0.000 0.195 216 E C 1.727 178.338 176.600 0.019 0.000 1.010 216 E CA 1.452 57.866 56.400 0.024 0.000 0.856 216 E CB -0.517 29.193 29.700 0.017 0.000 0.795 216 E HN 0.748 nan 8.360 nan 0.000 0.504 217 T N -1.625 112.943 114.554 0.023 0.000 3.092 217 T HA 0.180 4.530 4.350 -0.000 0.000 0.258 217 T C 1.565 176.236 174.700 -0.048 0.000 1.031 217 T CA -0.202 61.889 62.100 -0.016 0.000 0.925 217 T CB 0.010 68.859 68.868 -0.031 0.000 1.036 217 T HN 0.015 nan 8.240 nan 0.000 0.544 218 L N 1.964 123.203 121.223 0.028 0.000 1.990 218 L HA -0.009 4.331 4.340 -0.000 0.000 0.213 218 L C 2.387 179.278 176.870 0.035 0.000 1.072 218 L CA 1.789 56.671 54.840 0.070 0.000 0.755 218 L CB -0.854 41.287 42.059 0.136 0.000 0.889 218 L HN 0.199 nan 8.230 nan 0.000 0.432 219 V N -0.223 119.712 119.914 0.035 0.000 2.453 219 V HA -0.241 3.879 4.120 -0.000 0.000 0.247 219 V C 2.574 178.662 176.094 -0.010 0.000 1.048 219 V CA 1.806 64.128 62.300 0.036 0.000 1.049 219 V CB -0.643 31.203 31.823 0.039 0.000 0.672 219 V HN 0.632 nan 8.190 nan 0.000 0.457 220 E N 0.184 120.359 120.200 -0.040 0.000 2.051 220 E HA -0.245 4.104 4.350 -0.000 0.000 0.192 220 E C 2.173 178.705 176.600 -0.112 0.000 0.991 220 E CA 1.407 57.768 56.400 -0.064 0.000 0.799 220 E CB -0.042 29.621 29.700 -0.061 0.000 0.748 220 E HN 0.596 nan 8.360 nan 0.000 0.449 221 E N 0.346 120.410 120.200 -0.227 0.000 2.110 221 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 221 E C 2.030 178.585 176.600 -0.075 0.000 0.988 221 E CA 0.988 57.164 56.400 -0.373 0.000 0.804 221 E CB -0.261 28.712 29.700 -1.210 0.000 0.745 221 E HN 0.385 nan 8.360 nan 0.000 0.458 222 A N 1.413 124.271 122.820 0.064 0.000 1.902 222 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 222 A C 2.303 179.869 177.584 -0.030 0.000 1.181 222 A CA 1.119 53.202 52.037 0.076 0.000 0.623 222 A CB -0.672 18.361 19.000 0.055 0.000 0.818 222 A HN 0.162 nan 8.150 nan 0.000 0.443 223 I N -0.523 120.029 120.570 -0.030 0.000 2.286 223 I HA -0.311 3.859 4.170 -0.000 0.000 0.248 223 I C 2.771 178.866 176.117 -0.036 0.000 1.115 223 I CA 1.411 62.686 61.300 -0.042 0.000 1.392 223 I CB -0.345 37.632 38.000 -0.039 0.000 1.065 223 I HN 0.458 nan 8.210 nan 0.000 0.418 224 Q N -0.464 119.319 119.800 -0.028 0.000 2.079 224 Q HA -0.232 4.108 4.340 -0.000 0.000 0.200 224 Q C 2.546 178.553 176.000 0.012 0.000 0.974 224 Q CA 1.800 57.595 55.803 -0.013 0.000 0.840 224 Q CB -0.400 28.325 28.738 -0.021 0.000 0.898 224 Q HN 0.649 nan 8.270 nan 0.000 0.430 225 C N 0.662 119.988 119.300 0.043 0.000 2.429 225 C HA -0.052 4.408 4.460 -0.000 0.000 0.277 225 C C 2.829 177.810 174.990 -0.015 0.000 1.262 225 C CA 1.027 60.077 59.018 0.054 0.000 1.733 225 C CB -0.976 26.837 27.740 0.121 0.000 2.010 225 C HN 0.563 nan 8.230 nan 0.000 0.483 226 A N -0.099 122.690 122.820 -0.053 0.000 1.972 226 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 226 A C 2.206 179.762 177.584 -0.046 0.000 1.169 226 A CA 1.916 53.913 52.037 -0.066 0.000 0.635 226 A CB -0.835 18.113 19.000 -0.087 0.000 0.810 226 A HN 0.837 nan 8.150 nan 0.000 0.446 227 E N 0.041 120.222 120.200 -0.032 0.000 2.028 227 E HA -0.202 4.148 4.350 -0.000 0.000 0.191 227 E C 1.944 178.542 176.600 -0.003 0.000 0.988 227 E CA 1.293 57.681 56.400 -0.021 0.000 0.799 227 E CB -0.145 29.546 29.700 -0.016 0.000 0.755 227 E HN 0.581 nan 8.360 nan 0.000 0.447 228 K N 0.307 120.712 120.400 0.008 0.000 2.044 228 K HA -0.189 4.131 4.320 -0.000 0.000 0.210 228 K C 2.248 178.856 176.600 0.014 0.000 1.049 228 K CA 1.796 58.097 56.287 0.023 0.000 0.927 228 K CB -0.251 32.269 32.500 0.034 0.000 0.713 228 K HN 0.281 nan 8.250 nan 0.000 0.443 229 I N 0.686 121.253 120.570 -0.004 0.000 2.226 229 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 229 I C 2.438 178.541 176.117 -0.024 0.000 1.100 229 I CA 1.101 62.390 61.300 -0.019 0.000 1.374 229 I CB -0.389 37.591 38.000 -0.034 0.000 1.057 229 I HN 0.153 nan 8.210 nan 0.000 0.413 230 A N 0.695 123.502 122.820 -0.023 0.000 2.067 230 A HA -0.162 4.158 4.320 -0.000 0.000 0.219 230 A C 1.938 179.525 177.584 0.004 0.000 1.158 230 A CA 1.391 53.415 52.037 -0.022 0.000 0.661 230 A CB -0.575 18.407 19.000 -0.031 0.000 0.801 230 A HN 0.421 nan 8.150 nan 0.000 0.452 231 N N 0.898 119.615 118.700 0.027 0.000 2.396 231 N HA -0.056 4.684 4.740 -0.000 0.000 0.180 231 N C 0.071 175.654 175.510 0.121 0.000 1.028 231 N CA 0.360 53.457 53.050 0.079 0.000 0.893 231 N CB -0.321 38.221 38.487 0.091 0.000 0.967 231 N HN 0.452 nan 8.380 nan 0.000 0.440 232 N N 0.555 119.263 118.700 0.013 0.000 2.371 232 N HA -0.059 4.681 4.740 -0.000 0.000 0.243 232 N C 0.109 175.469 175.510 -0.250 0.000 1.287 232 N CA 0.096 53.040 53.050 -0.176 0.000 0.911 232 N CB 0.403 38.775 38.487 -0.193 0.000 1.142 232 N HN -0.060 nan 8.380 nan 0.000 0.451 233 S N 0.174 115.506 115.700 -0.612 0.000 2.515 233 S HA -0.007 4.463 4.470 -0.000 0.000 0.285 233 S C 1.188 175.679 174.600 -0.182 0.000 1.265 233 S CA -0.148 57.839 58.200 -0.356 0.000 1.079 233 S CB 0.148 63.066 63.200 -0.471 0.000 0.877 233 S HN 0.348 nan 8.310 nan 0.000 0.493 234 K N 4.105 124.457 120.400 -0.080 0.000 2.097 234 K HA -0.101 4.219 4.320 -0.000 0.000 0.206 234 K C 1.816 178.386 176.600 -0.050 0.000 1.049 234 K CA 1.648 57.903 56.287 -0.052 0.000 0.933 234 K CB -0.220 32.269 32.500 -0.018 0.000 0.717 234 K HN 0.796 nan 8.250 nan 0.000 0.442 235 I N 0.697 121.243 120.570 -0.040 0.000 2.500 235 I HA -0.196 3.974 4.170 -0.000 0.000 0.252 235 I C 1.536 177.622 176.117 -0.052 0.000 1.142 235 I CA 0.809 62.094 61.300 -0.025 0.000 1.451 235 I CB 0.172 38.175 38.000 0.004 0.000 1.093 235 I HN 0.014 nan 8.210 nan 0.000 0.430 236 I N 0.336 120.848 120.570 -0.098 0.000 2.286 236 I HA -0.164 4.006 4.170 -0.000 0.000 0.245 236 I C 2.639 178.700 176.117 -0.093 0.000 1.104 236 I CA 1.165 62.396 61.300 -0.114 0.000 1.397 236 I CB -1.457 36.427 38.000 -0.193 0.000 1.072 236 I HN 0.105 nan 8.210 nan 0.000 0.417 237 V N 1.436 121.288 119.914 -0.104 0.000 2.343 237 V HA -0.249 3.871 4.120 -0.000 0.000 0.247 237 V C 2.810 178.876 176.094 -0.047 0.000 1.051 237 V CA 1.815 64.068 62.300 -0.078 0.000 1.036 237 V CB -0.971 30.803 31.823 -0.081 0.000 0.654 237 V HN 0.455 nan 8.190 nan 0.000 0.451 238 A N -0.814 121.983 122.820 -0.038 0.000 1.933 238 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 238 A C 2.205 179.780 177.584 -0.014 0.000 1.175 238 A CA 2.157 54.181 52.037 -0.021 0.000 0.628 238 A CB -0.450 18.542 19.000 -0.014 0.000 0.814 238 A HN 0.516 nan 8.150 nan 0.000 0.444 239 M N -0.613 118.977 119.600 -0.018 0.000 2.175 239 M HA -0.109 4.371 4.480 -0.000 0.000 0.264 239 M C 2.529 178.826 176.300 -0.006 0.000 1.063 239 M CA 1.335 56.630 55.300 -0.008 0.000 1.119 239 M CB -0.392 32.204 32.600 -0.006 0.000 1.377 239 M HN 0.471 nan 8.290 nan 0.000 0.415 240 A N 0.685 123.496 122.820 -0.016 0.000 1.877 240 A HA -0.218 4.102 4.320 -0.000 0.000 0.216 240 A C 2.140 179.719 177.584 -0.008 0.000 1.186 240 A CA 2.080 54.109 52.037 -0.013 0.000 0.620 240 A CB -0.691 18.296 19.000 -0.022 0.000 0.822 240 A HN 0.475 nan 8.150 nan 0.000 0.443 241 K N -0.274 120.121 120.400 -0.008 0.000 2.063 241 K HA -0.213 4.107 4.320 -0.000 0.000 0.208 241 K C 1.951 178.557 176.600 0.011 0.000 1.048 241 K CA 1.842 58.130 56.287 0.001 0.000 0.928 241 K CB -0.196 32.303 32.500 -0.003 0.000 0.713 241 K HN 0.552 nan 8.250 nan 0.000 0.442 242 E N -0.180 120.024 120.200 0.007 0.000 2.150 242 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 242 E C 1.877 178.482 176.600 0.008 0.000 0.985 242 E CA 1.084 57.491 56.400 0.012 0.000 0.814 242 E CB 0.045 29.750 29.700 0.009 0.000 0.752 242 E HN 0.270 nan 8.360 nan 0.000 0.466 243 S N -0.789 114.910 115.700 -0.001 0.000 2.345 243 S HA -0.115 4.355 4.470 -0.000 0.000 0.219 243 S C 1.979 176.561 174.600 -0.030 0.000 1.031 243 S CA 1.038 59.229 58.200 -0.015 0.000 0.984 243 S CB -0.142 63.048 63.200 -0.016 0.000 0.874 243 S HN 0.149 nan 8.310 nan 0.000 0.451 244 V N 3.290 123.192 119.914 -0.021 0.000 2.324 244 V HA -0.203 3.917 4.120 -0.000 0.000 0.250 244 V C 2.329 178.420 176.094 -0.004 0.000 1.060 244 V CA 1.970 64.254 62.300 -0.026 0.000 1.042 244 V CB -0.891 30.937 31.823 0.009 0.000 0.650 244 V HN 0.505 nan 8.190 nan 0.000 0.450 245 N N 0.314 119.052 118.700 0.062 0.000 2.289 245 N HA -0.125 4.615 4.740 -0.000 0.000 0.184 245 N C 1.836 177.413 175.510 0.113 0.000 1.016 245 N CA 1.561 54.701 53.050 0.150 0.000 0.872 245 N CB -0.301 38.255 38.487 0.116 0.000 0.973 245 N HN 0.540 nan 8.380 nan 0.000 0.433 246 A N 0.957 123.786 122.820 0.015 0.000 2.015 246 A HA 0.090 4.410 4.320 -0.000 0.000 0.219 246 A C 2.279 179.807 177.584 -0.094 0.000 1.163 246 A CA 1.364 53.392 52.037 -0.014 0.000 0.646 246 A CB -0.508 18.478 19.000 -0.022 0.000 0.806 246 A HN 0.277 nan 8.150 nan 0.000 0.448 247 A N -1.255 121.431 122.820 -0.224 0.000 2.186 247 A HA -0.004 4.316 4.320 -0.000 0.000 0.219 247 A C 1.338 178.575 177.584 -0.578 0.000 1.159 247 A CA 1.190 52.973 52.037 -0.423 0.000 0.680 247 A CB -0.724 17.923 19.000 -0.588 0.000 0.787 247 A HN 0.484 nan 8.150 nan 0.000 0.467 248 F N -0.597 119.348 119.950 -0.009 0.000 2.693 248 F HA 0.229 4.756 4.527 -0.000 0.000 0.303 248 F C 1.196 176.994 175.800 -0.004 0.000 1.097 248 F CA 0.097 58.094 58.000 -0.006 0.000 1.330 248 F CB 0.493 39.491 39.000 -0.004 0.000 1.067 248 F HN 0.175 nan 8.300 nan 0.000 0.565 249 E N -0.426 119.825 120.200 0.085 0.000 2.715 249 E HA 0.306 4.656 4.350 -0.000 0.000 0.224 249 E C 0.091 176.707 176.600 0.028 0.000 0.962 249 E CA 0.320 56.761 56.400 0.069 0.000 1.145 249 E CB 1.068 30.807 29.700 0.065 0.000 1.083 249 E HN 0.316 nan 8.360 nan 0.000 0.506 250 M N 0.252 119.852 119.600 -0.000 0.000 2.578 250 M HA 0.178 4.658 4.480 -0.000 0.000 0.276 250 M C -0.417 175.868 176.300 -0.025 0.000 1.245 250 M CA -0.562 54.731 55.300 -0.012 0.000 0.871 250 M CB 2.396 34.980 32.600 -0.026 0.000 1.722 250 M HN -0.072 nan 8.290 nan 0.000 0.473 251 T N -0.609 113.932 114.554 -0.021 0.000 2.795 251 T HA 0.127 4.477 4.350 -0.000 0.000 0.314 251 T C 0.775 175.449 174.700 -0.043 0.000 1.069 251 T CA -0.491 61.593 62.100 -0.027 0.000 1.071 251 T CB 0.568 69.424 68.868 -0.019 0.000 0.988 251 T HN 0.620 nan 8.240 nan 0.000 0.543 252 L N 1.492 122.686 121.223 -0.049 0.000 2.046 252 L HA 0.015 4.355 4.340 -0.000 0.000 0.208 252 L C 2.668 179.508 176.870 -0.051 0.000 1.077 252 L CA 2.129 56.933 54.840 -0.060 0.000 0.747 252 L CB -1.608 40.417 42.059 -0.057 0.000 0.896 252 L HN 0.982 nan 8.230 nan 0.000 0.432 253 T N -0.154 114.377 114.554 -0.039 0.000 2.624 253 T HA -0.192 4.158 4.350 -0.000 0.000 0.268 253 T C 1.707 176.387 174.700 -0.033 0.000 1.041 253 T CA 1.890 63.970 62.100 -0.033 0.000 1.159 253 T CB -0.224 68.630 68.868 -0.023 0.000 0.863 253 T HN 0.405 nan 8.240 nan 0.000 0.434 254 E N 0.397 120.579 120.200 -0.029 0.000 2.158 254 E HA 0.040 4.390 4.350 -0.000 0.000 0.191 254 E C 2.570 179.149 176.600 -0.035 0.000 0.982 254 E CA 0.812 57.197 56.400 -0.025 0.000 0.823 254 E CB -0.695 28.996 29.700 -0.016 0.000 0.766 254 E HN 0.575 nan 8.360 nan 0.000 0.468 255 G N 2.004 110.775 108.800 -0.048 0.000 2.422 255 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.218 255 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.218 255 G C 1.522 176.382 174.900 -0.066 0.000 1.146 255 G CA 0.512 45.575 45.100 -0.061 0.000 0.769 255 G HN 0.177 nan 8.290 nan 0.000 0.547 256 N N 0.741 119.400 118.700 -0.068 0.000 2.166 256 N HA -0.050 4.690 4.740 -0.000 0.000 0.186 256 N C 2.117 177.580 175.510 -0.079 0.000 1.019 256 N CA 0.849 53.852 53.050 -0.079 0.000 0.856 256 N CB -0.214 38.227 38.487 -0.077 0.000 0.993 256 N HN 0.357 nan 8.380 nan 0.000 0.426 257 K N 0.286 120.652 120.400 -0.057 0.000 2.155 257 K HA -0.050 4.270 4.320 -0.000 0.000 0.203 257 K C 1.862 178.433 176.600 -0.050 0.000 1.052 257 K CA 0.416 56.674 56.287 -0.049 0.000 0.948 257 K CB -0.128 32.359 32.500 -0.023 0.000 0.728 257 K HN 0.048 nan 8.250 nan 0.000 0.448 258 L N 1.866 123.064 121.223 -0.041 0.000 2.044 258 L HA -0.125 4.215 4.340 -0.000 0.000 0.205 258 L C 2.253 179.099 176.870 -0.039 0.000 1.075 258 L CA 1.789 56.612 54.840 -0.029 0.000 0.747 258 L CB -0.494 41.552 42.059 -0.022 0.000 0.903 258 L HN 0.156 nan 8.230 nan 0.000 0.435 259 E N -0.359 119.809 120.200 -0.054 0.000 2.097 259 E HA -0.349 4.001 4.350 -0.000 0.000 0.196 259 E C 2.174 178.736 176.600 -0.063 0.000 1.000 259 E CA 1.653 58.022 56.400 -0.053 0.000 0.804 259 E CB -0.041 29.613 29.700 -0.076 0.000 0.740 259 E HN 0.375 nan 8.360 nan 0.000 0.454 260 K N 1.022 121.339 120.400 -0.138 0.000 2.057 260 K HA -0.150 4.170 4.320 -0.000 0.000 0.207 260 K C 1.952 178.319 176.600 -0.389 0.000 1.049 260 K CA 1.721 57.837 56.287 -0.284 0.000 0.931 260 K CB 0.018 32.329 32.500 -0.315 0.000 0.714 260 K HN 0.031 nan 8.250 nan 0.000 0.440 261 K N 0.004 120.294 120.400 -0.184 0.000 2.057 261 K HA -0.068 4.252 4.320 -0.000 0.000 0.206 261 K C 2.086 178.705 176.600 0.031 0.000 1.050 261 K CA 1.479 57.736 56.287 -0.050 0.000 0.935 261 K CB -0.195 32.322 32.500 0.029 0.000 0.715 261 K HN 0.104 nan 8.250 nan 0.000 0.439 262 L N 0.086 121.327 121.223 0.030 0.000 2.046 262 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 262 L C 2.388 179.319 176.870 0.102 0.000 1.077 262 L CA 1.078 55.953 54.840 0.058 0.000 0.747 262 L CB -0.483 41.600 42.059 0.040 0.000 0.896 262 L HN 0.111 nan 8.230 nan 0.000 0.432 263 F N 0.088 120.014 119.950 -0.039 0.000 2.069 263 F HA -0.311 4.216 4.527 -0.000 0.000 0.298 263 F C 2.444 178.394 175.800 0.249 0.000 1.113 263 F CA 1.598 59.617 58.000 0.031 0.000 1.214 263 F CB -0.486 38.473 39.000 -0.068 0.000 0.978 263 F HN -0.038 nan 8.300 nan 0.000 0.474 264 Y N 0.438 120.795 120.300 0.095 0.000 2.165 264 Y HA -0.199 4.351 4.550 -0.000 0.000 0.286 264 Y C 2.964 178.903 175.900 0.065 0.000 1.155 264 Y CA 1.153 59.262 58.100 0.015 0.000 1.164 264 Y CB -1.646 36.837 38.460 0.038 0.000 0.978 264 Y HN 0.077 nan 8.280 nan 0.000 0.513 265 S N -0.575 115.242 115.700 0.194 0.000 2.383 265 S HA -0.206 4.264 4.470 -0.000 0.000 0.229 265 S C 2.187 176.816 174.600 0.048 0.000 1.030 265 S CA 1.833 60.098 58.200 0.108 0.000 1.002 265 S CB -0.685 62.556 63.200 0.069 0.000 0.829 265 S HN 0.758 nan 8.310 nan 0.000 0.467 266 T N -0.771 113.771 114.554 -0.021 0.000 2.977 266 T HA -0.025 4.325 4.350 -0.000 0.000 0.271 266 T C 1.271 175.814 174.700 -0.261 0.000 1.105 266 T CA 0.850 62.851 62.100 -0.166 0.000 1.116 266 T CB -0.611 68.091 68.868 -0.277 0.000 0.878 266 T HN 0.328 nan 8.240 nan 0.000 0.509 267 F N 1.629 121.496 119.950 -0.139 0.000 2.661 267 F HA 0.469 4.996 4.527 -0.000 0.000 0.298 267 F C 2.475 178.229 175.800 -0.077 0.000 1.137 267 F CA 0.023 57.953 58.000 -0.117 0.000 1.454 267 F CB -0.360 38.557 39.000 -0.138 0.000 1.103 267 F HN 0.273 nan 8.300 nan 0.000 0.577 268 A N -0.216 122.645 122.820 0.069 0.000 2.276 268 A HA 0.132 4.452 4.320 -0.000 0.000 0.212 268 A C 1.027 178.591 177.584 -0.033 0.000 1.230 268 A CA 0.664 52.714 52.037 0.022 0.000 0.844 268 A CB -1.261 17.755 19.000 0.026 0.000 0.860 268 A HN 0.235 nan 8.150 nan 0.000 0.486 269 T N -4.551 109.959 114.554 -0.073 0.000 2.940 269 T HA 0.424 4.774 4.350 -0.000 0.000 0.288 269 T C 0.016 174.642 174.700 -0.123 0.000 1.033 269 T CA -0.468 61.568 62.100 -0.107 0.000 1.033 269 T CB 1.445 70.259 68.868 -0.091 0.000 1.079 269 T HN 0.070 nan 8.240 nan 0.000 0.496 270 D N 0.483 120.775 120.400 -0.181 0.000 2.234 270 D HA -0.043 4.597 4.640 -0.000 0.000 0.205 270 D C 1.228 177.515 176.300 -0.022 0.000 0.962 270 D CA 0.723 54.650 54.000 -0.121 0.000 0.855 270 D CB -0.038 40.649 40.800 -0.189 0.000 0.951 270 D HN 0.566 nan 8.370 nan 0.000 0.500 271 D N 0.550 120.961 120.400 0.019 0.000 2.178 271 D HA -0.115 4.525 4.640 -0.000 0.000 0.202 271 D C 2.037 178.422 176.300 0.142 0.000 0.974 271 D CA 0.414 54.524 54.000 0.183 0.000 0.841 271 D CB 0.046 40.954 40.800 0.180 0.000 0.953 271 D HN 0.051 nan 8.370 nan 0.000 0.478 272 R N 1.233 121.713 120.500 -0.034 0.000 2.073 272 R HA -0.060 4.280 4.340 -0.000 0.000 0.234 272 R C 2.137 178.390 176.300 -0.078 0.000 1.134 272 R CA 1.050 57.070 56.100 -0.133 0.000 0.952 272 R CB -0.342 29.729 30.300 -0.382 0.000 0.850 272 R HN 0.119 nan 8.270 nan 0.000 0.433 273 R N 0.382 120.845 120.500 -0.061 0.000 2.091 273 R HA -0.189 4.151 4.340 -0.000 0.000 0.238 273 R C 2.162 178.470 176.300 0.012 0.000 1.136 273 R CA 2.077 58.167 56.100 -0.015 0.000 0.959 273 R CB -0.193 30.101 30.300 -0.010 0.000 0.856 273 R HN 0.212 nan 8.270 nan 0.000 0.437 274 E N -0.627 119.586 120.200 0.023 0.000 2.106 274 E HA -0.080 4.270 4.350 -0.000 0.000 0.192 274 E C 1.752 178.345 176.600 -0.011 0.000 0.984 274 E CA 1.719 58.114 56.400 -0.007 0.000 0.806 274 E CB -0.495 29.188 29.700 -0.029 0.000 0.750 274 E HN 0.405 nan 8.360 nan 0.000 0.458 275 G N 0.251 109.119 108.800 0.114 0.000 2.408 275 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.217 275 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.217 275 G C 1.646 176.622 174.900 0.126 0.000 1.150 275 G CA 0.965 46.161 45.100 0.159 0.000 0.776 275 G HN 0.254 nan 8.290 nan 0.000 0.542 276 M N 0.692 120.349 119.600 0.096 0.000 2.156 276 M HA -0.005 4.475 4.480 -0.000 0.000 0.264 276 M C 2.874 179.259 176.300 0.143 0.000 1.067 276 M CA 0.950 56.322 55.300 0.119 0.000 1.131 276 M CB -0.067 32.580 32.600 0.078 0.000 1.368 276 M HN 0.161 nan 8.290 nan 0.000 0.416 277 S N 0.848 116.596 115.700 0.080 0.000 2.400 277 S HA -0.118 4.352 4.470 -0.000 0.000 0.232 277 S C 2.028 176.657 174.600 0.048 0.000 1.025 277 S CA 1.330 59.566 58.200 0.060 0.000 0.993 277 S CB -0.347 62.867 63.200 0.023 0.000 0.808 277 S HN 0.556 nan 8.310 nan 0.000 0.478 278 A N 0.627 123.470 122.820 0.037 0.000 1.930 278 A HA -0.036 4.284 4.320 -0.000 0.000 0.217 278 A C 1.883 179.485 177.584 0.030 0.000 1.175 278 A CA 1.247 53.284 52.037 -0.001 0.000 0.627 278 A CB -0.726 18.240 19.000 -0.056 0.000 0.815 278 A HN 0.542 nan 8.150 nan 0.000 0.443 279 F N 0.474 120.420 119.950 -0.007 0.000 2.163 279 F HA -0.087 4.440 4.527 -0.000 0.000 0.297 279 F C 2.099 177.905 175.800 0.010 0.000 1.094 279 F CA 1.723 59.728 58.000 0.009 0.000 1.290 279 F CB -0.088 38.928 39.000 0.028 0.000 1.017 279 F HN 0.017 nan 8.300 nan 0.000 0.483 280 V N 0.434 120.408 119.914 0.101 0.000 2.358 280 V HA -0.254 3.866 4.120 -0.000 0.000 0.246 280 V C 1.617 177.642 176.094 -0.115 0.000 1.047 280 V CA 2.117 64.421 62.300 0.007 0.000 1.035 280 V CB -0.667 31.220 31.823 0.106 0.000 0.658 280 V HN 0.303 nan 8.190 nan 0.000 0.452 281 E N -0.214 119.938 120.200 -0.079 0.000 2.403 281 E HA 0.067 4.417 4.350 -0.000 0.000 0.187 281 E C 0.176 176.707 176.600 -0.115 0.000 1.073 281 E CA -0.252 56.103 56.400 -0.075 0.000 0.888 281 E CB -0.091 29.583 29.700 -0.043 0.000 1.035 281 E HN 0.491 nan 8.360 nan 0.000 0.471 282 K N 1.538 121.819 120.400 -0.199 0.000 3.139 282 K HA -0.281 4.039 4.320 -0.000 0.000 0.261 282 K C 0.296 176.820 176.600 -0.125 0.000 0.895 282 K CA 0.747 56.903 56.287 -0.217 0.000 0.664 282 K CB -1.546 30.831 32.500 -0.205 0.000 1.388 282 K HN 0.354 nan 8.250 nan 0.000 0.472 283 R N -0.268 120.176 120.500 -0.095 0.000 2.981 283 R HA 0.489 4.829 4.340 -0.000 0.000 0.228 283 R C -0.370 175.894 176.300 -0.060 0.000 1.421 283 R CA -1.050 55.009 56.100 -0.069 0.000 1.073 283 R CB 0.893 31.156 30.300 -0.063 0.000 1.568 283 R HN -0.068 nan 8.270 nan 0.000 0.514 284 K N -0.183 120.180 120.400 -0.062 0.000 2.110 284 K HA 0.445 4.764 4.320 -0.000 0.000 0.263 284 K C -0.691 175.834 176.600 -0.126 0.000 0.975 284 K CA -0.523 55.725 56.287 -0.065 0.000 0.895 284 K CB 1.770 34.237 32.500 -0.055 0.000 1.060 284 K HN 0.658 nan 8.250 nan 0.000 0.448 285 A N 2.717 125.419 122.820 -0.197 0.000 2.340 285 A HA 0.236 4.556 4.320 -0.000 0.000 0.268 285 A C -0.397 176.888 177.584 -0.498 0.000 1.100 285 A CA -0.397 51.373 52.037 -0.445 0.000 0.803 285 A CB 0.281 18.820 19.000 -0.769 0.000 1.043 285 A HN 0.830 nan 8.150 nan 0.000 0.488 286 N N 1.749 120.142 118.700 -0.511 0.000 2.851 286 N HA 0.308 5.048 4.740 -0.000 0.000 0.248 286 N C -1.492 173.856 175.510 -0.269 0.000 1.221 286 N CA -0.034 52.840 53.050 -0.293 0.000 0.847 286 N CB 0.432 38.827 38.487 -0.153 0.000 1.150 286 N HN 0.502 nan 8.380 nan 0.000 0.507 287 F N 0.962 120.922 119.950 0.016 0.000 2.410 287 F HA 0.224 4.751 4.527 -0.000 0.000 0.334 287 F C 1.750 177.569 175.800 0.032 0.000 1.134 287 F CA -0.052 57.961 58.000 0.021 0.000 1.227 287 F CB 0.937 39.946 39.000 0.015 0.000 1.194 287 F HN 0.134 nan 8.300 nan 0.000 0.571 288 K N 0.081 120.643 120.400 0.270 0.000 2.520 288 K HA 0.100 4.420 4.320 -0.000 0.000 0.206 288 K C -0.906 175.798 176.600 0.173 0.000 1.122 288 K CA -0.045 56.353 56.287 0.186 0.000 1.045 288 K CB 0.523 33.137 32.500 0.191 0.000 0.932 288 K HN 0.575 nan 8.250 nan 0.000 0.571 289 D N 1.904 122.411 120.400 0.178 0.000 2.947 289 D HA -0.157 4.483 4.640 -0.000 0.000 0.224 289 D C -0.408 176.011 176.300 0.198 0.000 1.132 289 D CA 1.471 55.540 54.000 0.115 0.000 0.801 289 D CB -1.406 39.427 40.800 0.055 0.000 1.097 289 D HN 0.608 nan 8.370 nan 0.000 0.431 290 H N 0.000 119.091 119.070 0.034 0.000 2.539 290 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 290 H CA 0.000 56.059 56.048 0.018 0.000 1.023 290 H CB 0.000 29.771 29.762 0.015 0.000 1.292 290 H HN 0.000 nan 8.280 nan 0.000 0.496