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 2ca3_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADTVTLPFAN GERPLVMYPG KRPLIGLTAR PPQLETPFSV FDEGLITPND DATA SEQUENCE AFFVMYHLAG IPLEIDPDAF RLEIKGKVGT PLSLSLQDLK NDFPASEVVA DATA SEQUENCE VNQCSGNSRG FVEPRVGGGQ LANGAMGNAR WRGVPLKAVL EKAGVQAGAK DATA SEQUENCE QVTFGGLDGP VIPETPDFVK ALSIDHATDG EVMLAYSMNG ADLPWLNGYP DATA SEQUENCE LRLVVPGYYG TYWVKHLNEI TVIDKEFDGF WMKTAYRIPD NACACTEPGK DATA SEQUENCE APTATIPINR FDVRSFITNV ENGASVKAGE VPLRGIAFDG GYGITQVSVS DATA SEQUENCE ADAGKSWTNA TLDPGLGKYS FRGWKAVLPL TKGDHVLMCR ATNARGETQP DATA SEQUENCE MQATWNPAGY MRNVVEATRV IAA 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.587 177.584 0.006 0.000 1.274 1 A CA 0.000 52.039 52.037 0.004 0.000 0.836 1 A CB 0.000 19.001 19.000 0.002 0.000 0.831 2 D N -0.012 120.393 120.400 0.007 0.000 2.740 2 D HA 0.306 4.947 4.640 0.000 0.000 0.305 2 D C 0.106 176.415 176.300 0.015 0.000 1.583 2 D CA 0.825 54.832 54.000 0.012 0.000 0.790 2 D CB -0.575 40.231 40.800 0.011 0.000 1.187 2 D HN 0.399 nan 8.370 nan 0.000 0.447 3 T N -2.023 112.538 114.554 0.011 0.000 2.896 3 T HA 0.747 5.097 4.350 0.000 0.000 0.297 3 T C -0.185 174.518 174.700 0.004 0.000 1.108 3 T CA -0.602 61.504 62.100 0.010 0.000 1.004 3 T CB 2.099 70.971 68.868 0.006 0.000 1.159 3 T HN 0.339 nan 8.240 nan 0.000 0.499 4 V N -1.521 118.392 119.914 -0.001 0.000 3.155 4 V HA 0.960 5.080 4.120 0.000 0.000 0.313 4 V C -0.682 175.390 176.094 -0.037 0.000 1.162 4 V CA -0.948 61.344 62.300 -0.013 0.000 1.048 4 V CB 1.708 33.526 31.823 -0.007 0.000 1.092 4 V HN 1.105 nan 8.190 nan 0.000 0.447 5 T N 2.684 117.203 114.554 -0.058 0.000 2.881 5 T HA 0.605 4.955 4.350 0.000 0.000 0.291 5 T C -0.412 174.186 174.700 -0.170 0.000 0.990 5 T CA -0.322 61.714 62.100 -0.107 0.000 0.976 5 T CB 0.961 69.782 68.868 -0.079 0.000 0.970 5 T HN 0.686 nan 8.240 nan 0.000 0.438 6 L N 4.478 125.507 121.223 -0.322 0.000 2.417 6 L HA 0.329 4.669 4.340 0.000 0.000 0.268 6 L C -1.554 174.961 176.870 -0.592 0.000 1.158 6 L CA -2.067 52.465 54.840 -0.514 0.000 0.819 6 L CB 0.376 41.910 42.059 -0.875 0.000 1.112 6 L HN 0.384 nan 8.230 nan 0.000 0.458 7 P HA 0.114 nan 4.420 nan 0.000 0.237 7 P C -1.074 176.236 177.300 0.017 0.000 1.723 7 P CA 0.187 63.242 63.100 -0.075 0.000 0.882 7 P CB -0.605 31.182 31.700 0.144 0.000 1.810 8 F N -2.613 117.322 119.950 -0.026 0.000 2.685 8 F HA 0.802 5.329 4.527 0.000 0.000 0.315 8 F C -0.474 175.302 175.800 -0.039 0.000 1.126 8 F CA -2.710 55.259 58.000 -0.052 0.000 0.950 8 F CB 0.334 39.206 39.000 -0.214 0.000 1.360 8 F HN -0.153 nan 8.300 nan 0.000 0.469 9 A N 1.710 124.710 122.820 0.300 0.000 2.498 9 A HA 0.331 4.651 4.320 0.000 0.000 0.239 9 A C 0.595 178.299 177.584 0.201 0.000 1.068 9 A CA 0.396 52.537 52.037 0.174 0.000 0.766 9 A CB -0.621 18.452 19.000 0.122 0.000 1.003 9 A HN 1.306 nan 8.150 nan 0.000 0.497 10 N N 0.353 119.115 118.700 0.104 0.000 2.696 10 N HA -0.151 4.589 4.740 0.000 0.000 0.256 10 N C 0.651 176.217 175.510 0.093 0.000 1.031 10 N CA 1.392 54.496 53.050 0.089 0.000 0.730 10 N CB -1.137 37.409 38.487 0.098 0.000 0.894 10 N HN 1.028 nan 8.380 nan 0.000 0.544 11 G N -0.351 108.426 108.800 -0.038 0.000 3.126 11 G HA2 0.018 3.978 3.960 0.000 0.000 0.224 11 G HA3 0.018 3.978 3.960 0.000 0.000 0.224 11 G C 0.250 175.054 174.900 -0.160 0.000 1.142 11 G CA -0.120 44.832 45.100 -0.246 0.000 0.759 11 G HN 0.560 nan 8.290 nan 0.000 0.550 12 E N 1.109 121.272 120.200 -0.062 0.000 2.384 12 E HA 0.279 4.629 4.350 0.000 0.000 0.266 12 E C -0.281 176.313 176.600 -0.010 0.000 1.012 12 E CA -0.061 56.317 56.400 -0.036 0.000 0.901 12 E CB 0.427 30.120 29.700 -0.012 0.000 0.967 12 E HN -0.025 nan 8.360 nan 0.000 0.435 13 R N 4.219 124.716 120.500 -0.006 0.000 2.626 13 R HA 0.381 4.721 4.340 0.000 0.000 0.274 13 R C -2.611 173.705 176.300 0.026 0.000 1.031 13 R CA -2.189 53.923 56.100 0.020 0.000 0.898 13 R CB 1.489 31.803 30.300 0.023 0.000 1.222 13 R HN 0.497 nan 8.270 nan 0.000 0.455 14 P HA 0.208 nan 4.420 nan 0.000 0.275 14 P C -0.252 177.080 177.300 0.052 0.000 1.228 14 P CA -0.335 62.791 63.100 0.043 0.000 0.786 14 P CB 0.868 32.599 31.700 0.052 0.000 0.927 15 L N 2.849 124.099 121.223 0.045 0.000 2.290 15 L HA 0.329 4.669 4.340 0.000 0.000 0.284 15 L C 0.580 177.492 176.870 0.070 0.000 1.078 15 L CA -0.598 54.274 54.840 0.054 0.000 0.815 15 L CB 0.962 43.043 42.059 0.037 0.000 1.162 15 L HN 0.228 nan 8.230 nan 0.000 0.435 16 V N 1.522 121.502 119.914 0.111 0.000 2.914 16 V HA 0.640 4.760 4.120 0.000 0.000 0.314 16 V C -0.390 175.818 176.094 0.190 0.000 1.084 16 V CA -0.914 61.476 62.300 0.149 0.000 0.963 16 V CB 2.196 34.171 31.823 0.252 0.000 1.025 16 V HN 0.713 nan 8.190 nan 0.000 0.432 17 M N 3.605 123.278 119.600 0.121 0.000 2.134 17 M HA 0.577 5.057 4.480 0.000 0.000 0.310 17 M C -1.610 174.718 176.300 0.046 0.000 0.966 17 M CA -0.070 55.294 55.300 0.106 0.000 0.922 17 M CB 1.863 34.480 32.600 0.029 0.000 1.537 17 M HN 0.773 nan 8.290 nan 0.000 0.424 18 Y N 2.172 122.483 120.300 0.017 0.000 2.487 18 Y HA 0.540 5.090 4.550 0.000 0.000 0.337 18 Y C -2.039 173.865 175.900 0.006 0.000 1.076 18 Y CA -2.170 55.939 58.100 0.015 0.000 1.115 18 Y CB 1.473 39.957 38.460 0.041 0.000 1.235 18 Y HN 0.439 nan 8.280 nan 0.000 0.468 19 P HA 0.083 nan 4.420 nan 0.000 0.266 19 P C 0.566 177.914 177.300 0.080 0.000 1.195 19 P CA 1.180 64.306 63.100 0.044 0.000 0.768 19 P CB 0.532 32.222 31.700 -0.016 0.000 0.838 20 G N 0.963 109.794 108.800 0.051 0.000 2.196 20 G HA2 -0.237 3.723 3.960 0.000 0.000 0.268 20 G HA3 -0.237 3.723 3.960 0.000 0.000 0.268 20 G C 0.127 175.068 174.900 0.067 0.000 0.975 20 G CA 0.241 45.374 45.100 0.055 0.000 0.648 20 G HN 0.539 nan 8.290 nan 0.000 0.538 21 K N 0.358 120.811 120.400 0.089 0.000 2.318 21 K HA 0.467 4.788 4.320 0.000 0.000 0.249 21 K C 0.841 177.484 176.600 0.071 0.000 0.942 21 K CA -0.785 55.555 56.287 0.089 0.000 0.808 21 K CB 1.931 34.506 32.500 0.124 0.000 1.189 21 K HN 0.622 nan 8.250 nan 0.000 0.428 22 R N 0.772 121.301 120.500 0.048 0.000 2.738 22 R HA 0.326 4.666 4.340 0.000 0.000 0.275 22 R C -2.226 174.105 176.300 0.052 0.000 1.121 22 R CA -1.288 54.832 56.100 0.034 0.000 1.207 22 R CB -0.763 29.541 30.300 0.008 0.000 1.141 22 R HN 0.152 nan 8.270 nan 0.000 0.571 23 P HA 0.064 nan 4.420 nan 0.000 0.268 23 P C -0.876 176.455 177.300 0.051 0.000 1.204 23 P CA 0.266 63.400 63.100 0.057 0.000 0.768 23 P CB 0.522 32.244 31.700 0.037 0.000 0.842 24 L N 2.385 123.654 121.223 0.076 0.000 2.303 24 L HA 0.514 4.854 4.340 0.000 0.000 0.256 24 L C 0.183 177.095 176.870 0.071 0.000 1.034 24 L CA -1.277 53.599 54.840 0.060 0.000 0.832 24 L CB 1.517 43.608 42.059 0.053 0.000 1.403 24 L HN 0.170 nan 8.230 nan 0.000 0.419 25 I N 1.285 121.893 120.570 0.063 0.000 2.363 25 I HA 0.144 4.314 4.170 0.000 0.000 0.292 25 I C 0.787 176.951 176.117 0.078 0.000 1.075 25 I CA 0.109 61.449 61.300 0.067 0.000 1.333 25 I CB 0.697 38.736 38.000 0.065 0.000 1.415 25 I HN 0.568 nan 8.210 nan 0.000 0.502 26 G N 6.026 114.880 108.800 0.090 0.000 2.372 26 G HA2 0.278 4.238 3.960 0.000 0.000 0.286 26 G HA3 0.278 4.238 3.960 0.000 0.000 0.286 26 G C 0.343 175.298 174.900 0.092 0.000 1.153 26 G CA -0.350 44.813 45.100 0.106 0.000 0.985 26 G HN 0.576 nan 8.290 nan 0.000 0.429 27 L N 2.838 124.115 121.223 0.088 0.000 2.187 27 L HA 0.363 4.703 4.340 0.000 0.000 0.197 27 L C 1.633 178.556 176.870 0.089 0.000 1.090 27 L CA 1.782 56.675 54.840 0.089 0.000 0.781 27 L CB -0.102 42.011 42.059 0.090 0.000 0.956 27 L HN 0.601 nan 8.230 nan 0.000 0.463 28 T N -4.258 110.351 114.554 0.091 0.000 2.906 28 T HA 0.695 5.045 4.350 0.000 0.000 0.295 28 T C 0.338 175.109 174.700 0.119 0.000 1.075 28 T CA -0.276 61.882 62.100 0.096 0.000 1.005 28 T CB 1.724 70.645 68.868 0.089 0.000 1.136 28 T HN 0.166 nan 8.240 nan 0.000 0.498 29 A N 1.007 123.901 122.820 0.123 0.000 2.014 29 A HA 0.432 4.752 4.320 0.000 0.000 0.210 29 A C 1.254 178.919 177.584 0.134 0.000 1.188 29 A CA 0.066 52.200 52.037 0.161 0.000 0.731 29 A CB -0.025 19.053 19.000 0.129 0.000 0.858 29 A HN 0.811 nan 8.150 nan 0.000 0.464 30 R N 1.065 121.622 120.500 0.095 0.000 2.545 30 R HA 0.339 4.679 4.340 0.000 0.000 0.289 30 R C -3.011 173.329 176.300 0.067 0.000 1.327 30 R CA -1.513 54.629 56.100 0.069 0.000 1.040 30 R CB 1.422 31.755 30.300 0.055 0.000 1.176 30 R HN 0.202 nan 8.270 nan 0.000 0.518 31 P HA 0.294 nan 4.420 nan 0.000 0.274 31 P C -2.780 174.578 177.300 0.097 0.000 1.246 31 P CA -1.723 61.399 63.100 0.037 0.000 0.795 31 P CB 0.459 32.160 31.700 0.001 0.000 1.006 32 P HA 0.229 nan 4.420 nan 0.000 0.276 32 P C -0.686 176.688 177.300 0.124 0.000 1.243 32 P CA 0.348 63.517 63.100 0.115 0.000 0.768 32 P CB 0.376 32.111 31.700 0.058 0.000 0.856 33 Q N 2.634 122.471 119.800 0.062 0.000 2.292 33 Q HA 0.542 4.882 4.340 0.000 0.000 0.270 33 Q C -1.040 174.981 176.000 0.035 0.000 1.024 33 Q CA -0.519 55.318 55.803 0.056 0.000 0.768 33 Q CB 1.850 30.631 28.738 0.072 0.000 1.250 33 Q HN 0.395 nan 8.270 nan 0.000 0.447 34 L N 1.525 122.768 121.223 0.033 0.000 2.410 34 L HA 0.560 4.900 4.340 0.000 0.000 0.270 34 L C -0.467 176.478 176.870 0.126 0.000 0.983 34 L CA -0.670 54.188 54.840 0.030 0.000 0.822 34 L CB 2.354 44.370 42.059 -0.073 0.000 1.285 34 L HN 0.556 nan 8.230 nan 0.000 0.409 35 E N 1.017 121.286 120.200 0.115 0.000 2.202 35 E HA 0.424 4.774 4.350 0.000 0.000 0.272 35 E C -1.067 175.596 176.600 0.106 0.000 0.951 35 E CA -0.607 55.872 56.400 0.131 0.000 0.813 35 E CB 1.845 31.613 29.700 0.112 0.000 1.151 35 E HN 0.495 nan 8.360 nan 0.000 0.398 36 T N 5.087 119.707 114.554 0.109 0.000 2.780 36 T HA 0.263 4.613 4.350 0.000 0.000 0.294 36 T C -2.422 172.300 174.700 0.036 0.000 0.949 36 T CA -1.234 60.877 62.100 0.019 0.000 1.074 36 T CB 1.061 69.877 68.868 -0.087 0.000 0.910 36 T HN 0.344 nan 8.240 nan 0.000 0.501 37 P HA 0.052 nan 4.420 nan 0.000 0.265 37 P C 0.357 177.676 177.300 0.033 0.000 1.193 37 P CA -0.266 62.851 63.100 0.028 0.000 0.765 37 P CB 0.323 32.014 31.700 -0.015 0.000 0.823 38 F N 3.296 123.279 119.950 0.055 0.000 2.269 38 F HA -0.215 4.312 4.527 0.000 0.000 0.301 38 F C 2.124 177.970 175.800 0.076 0.000 1.082 38 F CA 2.040 60.141 58.000 0.168 0.000 1.360 38 F CB -0.499 38.579 39.000 0.130 0.000 1.041 38 F HN 0.292 nan 8.300 nan 0.000 0.512 39 S N -0.713 114.976 115.700 -0.020 0.000 2.419 39 S HA -0.197 4.273 4.470 0.000 0.000 0.235 39 S C 2.056 176.489 174.600 -0.278 0.000 1.019 39 S CA 1.336 59.464 58.200 -0.119 0.000 0.982 39 S CB -1.404 61.772 63.200 -0.041 0.000 0.789 39 S HN 0.215 nan 8.310 nan 0.000 0.490 40 V N 0.997 120.663 119.914 -0.412 0.000 2.392 40 V HA -0.138 3.982 4.120 0.000 0.000 0.249 40 V C 2.070 177.820 176.094 -0.573 0.000 1.059 40 V CA 1.723 63.714 62.300 -0.515 0.000 1.051 40 V CB -1.137 30.288 31.823 -0.663 0.000 0.658 40 V HN 0.504 nan 8.190 nan 0.000 0.455 41 F N 0.134 119.825 119.950 -0.432 0.000 2.546 41 F HA -0.046 4.481 4.527 0.000 0.000 0.298 41 F C 1.920 177.472 175.800 -0.414 0.000 1.120 41 F CA 1.289 58.997 58.000 -0.487 0.000 1.456 41 F CB -0.467 38.049 39.000 -0.807 0.000 1.088 41 F HN 0.225 nan 8.300 nan 0.000 0.572 42 D N -0.109 120.140 120.400 -0.252 0.000 2.339 42 D HA -0.027 4.613 4.640 0.000 0.000 0.217 42 D C 1.397 177.617 176.300 -0.134 0.000 1.050 42 D CA 0.462 54.354 54.000 -0.180 0.000 0.856 42 D CB -0.088 40.622 40.800 -0.150 0.000 0.922 42 D HN 0.268 nan 8.370 nan 0.000 0.518 43 E N -0.530 119.586 120.200 -0.140 0.000 2.489 43 E HA 0.345 4.695 4.350 0.000 0.000 0.193 43 E C 0.517 177.077 176.600 -0.068 0.000 1.057 43 E CA -0.034 56.304 56.400 -0.103 0.000 0.866 43 E CB 0.687 30.316 29.700 -0.119 0.000 0.916 43 E HN 0.207 nan 8.360 nan 0.000 0.500 44 G N -0.145 108.624 108.800 -0.052 0.000 2.321 44 G HA2 -0.101 3.859 3.960 0.000 0.000 0.339 44 G HA3 -0.101 3.859 3.960 0.000 0.000 0.339 44 G C -0.149 174.780 174.900 0.048 0.000 1.518 44 G CA -0.918 44.176 45.100 -0.010 0.000 0.994 44 G HN 0.056 nan 8.290 nan 0.000 0.668 45 L N 0.038 121.311 121.223 0.083 0.000 2.291 45 L HA 0.258 4.598 4.340 0.000 0.000 0.214 45 L C 0.966 177.976 176.870 0.232 0.000 1.120 45 L CA 0.906 55.859 54.840 0.189 0.000 0.799 45 L CB -0.141 42.010 42.059 0.153 0.000 0.925 45 L HN 0.394 nan 8.230 nan 0.000 0.446 46 I N -0.187 120.453 120.570 0.115 0.000 2.339 46 I HA 0.111 4.281 4.170 0.000 0.000 0.290 46 I C -0.011 176.145 176.117 0.065 0.000 0.994 46 I CA -0.365 60.974 61.300 0.066 0.000 1.191 46 I CB 1.723 39.725 38.000 0.003 0.000 1.343 46 I HN -0.111 nan 8.210 nan 0.000 0.458 47 T N 7.767 122.379 114.554 0.097 0.000 2.799 47 T HA 0.182 4.532 4.350 0.000 0.000 0.296 47 T C -2.294 172.462 174.700 0.092 0.000 0.947 47 T CA -0.932 61.215 62.100 0.078 0.000 1.141 47 T CB 0.336 69.254 68.868 0.082 0.000 0.891 47 T HN 0.310 nan 8.240 nan 0.000 0.533 48 P HA 0.160 nan 4.420 nan 0.000 0.269 48 P C 0.725 178.066 177.300 0.069 0.000 1.209 48 P CA -0.390 62.721 63.100 0.018 0.000 0.776 48 P CB 0.526 32.218 31.700 -0.013 0.000 0.876 49 N N 1.865 120.575 118.700 0.016 0.000 2.137 49 N HA -0.193 4.547 4.740 0.000 0.000 0.190 49 N C 1.047 176.594 175.510 0.061 0.000 1.017 49 N CA 1.704 54.760 53.050 0.011 0.000 0.859 49 N CB -0.761 37.698 38.487 -0.047 0.000 1.002 49 N HN 0.595 nan 8.380 nan 0.000 0.428 50 D N -0.716 119.708 120.400 0.040 0.000 2.348 50 D HA 0.033 4.673 4.640 0.000 0.000 0.216 50 D C 1.110 177.438 176.300 0.047 0.000 0.970 50 D CA 0.787 54.812 54.000 0.042 0.000 0.889 50 D CB -0.162 40.651 40.800 0.022 0.000 0.912 50 D HN 0.224 nan 8.370 nan 0.000 0.524 51 A N -0.945 121.904 122.820 0.048 0.000 2.343 51 A HA 0.247 4.567 4.320 0.000 0.000 0.223 51 A C 0.364 177.976 177.584 0.047 0.000 1.214 51 A CA -0.616 51.425 52.037 0.006 0.000 0.900 51 A CB -0.463 18.486 19.000 -0.085 0.000 0.942 51 A HN 0.195 nan 8.150 nan 0.000 0.507 52 F N 1.688 121.626 119.950 -0.020 0.000 2.529 52 F HA 0.377 4.904 4.527 0.000 0.000 0.365 52 F C 0.567 176.381 175.800 0.023 0.000 1.102 52 F CA -0.718 57.292 58.000 0.018 0.000 1.271 52 F CB 0.379 39.352 39.000 -0.045 0.000 1.120 52 F HN 0.360 nan 8.300 nan 0.000 0.579 53 F N 4.511 124.411 119.950 -0.084 0.000 2.490 53 F HA 0.525 5.052 4.527 0.000 0.000 0.336 53 F C -1.142 174.716 175.800 0.097 0.000 1.178 53 F CA -0.919 57.075 58.000 -0.010 0.000 1.301 53 F CB 0.063 39.017 39.000 -0.077 0.000 1.175 53 F HN 0.085 nan 8.300 nan 0.000 0.593 54 V N 5.100 124.988 119.914 -0.044 0.000 2.577 54 V HA 0.428 4.548 4.120 0.000 0.000 0.303 54 V C -0.351 175.682 176.094 -0.101 0.000 1.042 54 V CA -0.790 61.387 62.300 -0.205 0.000 0.872 54 V CB 1.560 33.314 31.823 -0.115 0.000 0.998 54 V HN 0.800 nan 8.190 nan 0.000 0.423 55 M N 5.001 124.439 119.600 -0.269 0.000 2.393 55 M HA 0.638 5.118 4.480 0.000 0.000 0.299 55 M C -1.533 174.504 176.300 -0.437 0.000 1.103 55 M CA -0.520 54.669 55.300 -0.185 0.000 0.910 55 M CB 2.173 34.763 32.600 -0.017 0.000 1.659 55 M HN 0.620 nan 8.290 nan 0.000 0.445 56 Y N -0.306 119.845 120.300 -0.248 0.000 2.588 56 Y HA 0.365 4.915 4.550 0.000 0.000 0.343 56 Y C 0.635 176.274 175.900 -0.435 0.000 1.065 56 Y CA -0.471 57.445 58.100 -0.306 0.000 1.038 56 Y CB 1.731 40.120 38.460 -0.118 0.000 1.297 56 Y HN 0.729 nan 8.280 nan 0.000 0.467 57 H N -0.116 118.908 119.070 -0.077 0.000 2.681 57 H HA 0.412 4.968 4.556 0.000 0.000 0.268 57 H C -0.756 174.610 175.328 0.063 0.000 0.967 57 H CA 0.360 56.375 56.048 -0.056 0.000 1.233 57 H CB 0.719 30.259 29.762 -0.370 0.000 1.445 57 H HN 0.194 nan 8.280 nan 0.000 0.494 58 L N -0.038 121.272 121.223 0.145 0.000 2.362 58 L HA 0.472 4.813 4.340 0.000 0.000 0.275 58 L C 0.821 177.720 176.870 0.048 0.000 0.998 58 L CA -0.852 54.068 54.840 0.134 0.000 0.820 58 L CB 2.075 44.228 42.059 0.156 0.000 1.270 58 L HN 0.078 nan 8.230 nan 0.000 0.415 59 A N 2.420 125.273 122.820 0.054 0.000 2.024 59 A HA -0.060 4.260 4.320 0.000 0.000 0.220 59 A C 1.511 179.083 177.584 -0.020 0.000 1.164 59 A CA 1.471 53.516 52.037 0.014 0.000 0.643 59 A CB -0.572 18.450 19.000 0.038 0.000 0.806 59 A HN 0.894 nan 8.150 nan 0.000 0.451 60 G N 0.823 109.625 108.800 0.003 0.000 3.401 60 G HA2 0.423 4.383 3.960 0.000 0.000 0.251 60 G HA3 0.423 4.383 3.960 0.000 0.000 0.251 60 G C 0.345 175.225 174.900 -0.033 0.000 0.960 60 G CA -0.166 44.934 45.100 0.000 0.000 1.900 60 G HN 0.704 nan 8.290 nan 0.000 0.645 61 I N -1.558 118.947 120.570 -0.109 0.000 2.638 61 I HA 0.451 4.621 4.170 0.000 0.000 0.286 61 I C -1.920 174.157 176.117 -0.067 0.000 1.088 61 I CA -2.385 58.811 61.300 -0.173 0.000 1.397 61 I CB 0.838 38.589 38.000 -0.414 0.000 1.414 61 I HN -0.060 nan 8.210 nan 0.000 0.566 62 P HA 0.167 nan 4.420 nan 0.000 0.271 62 P C -0.294 177.192 177.300 0.309 0.000 1.216 62 P CA -0.101 63.031 63.100 0.053 0.000 0.776 62 P CB 1.340 32.999 31.700 -0.069 0.000 0.881 63 L N 0.873 122.246 121.223 0.250 0.000 3.135 63 L HA 0.344 4.684 4.340 0.000 0.000 0.279 63 L C 0.739 177.653 176.870 0.073 0.000 1.200 63 L CA 0.179 55.092 54.840 0.122 0.000 1.016 63 L CB 0.433 42.457 42.059 -0.059 0.000 1.391 63 L HN 0.442 nan 8.230 nan 0.000 0.588 64 E N 1.363 121.760 120.200 0.328 0.000 2.311 64 E HA 0.524 4.874 4.350 0.000 0.000 0.281 64 E C -1.542 175.300 176.600 0.403 0.000 0.905 64 E CA -0.422 56.161 56.400 0.306 0.000 0.778 64 E CB 2.205 31.986 29.700 0.135 0.000 1.240 64 E HN 0.058 nan 8.360 nan 0.000 0.410 65 I N 3.143 124.009 120.570 0.492 0.000 2.571 65 I HA 0.200 4.370 4.170 0.000 0.000 0.289 65 I C -1.191 175.098 176.117 0.287 0.000 1.115 65 I CA -0.910 60.584 61.300 0.323 0.000 1.045 65 I CB 2.054 40.166 38.000 0.188 0.000 1.238 65 I HN 0.470 nan 8.210 nan 0.000 0.424 66 D N 8.820 129.344 120.400 0.207 0.000 2.380 66 D HA 0.267 4.907 4.640 0.000 0.000 0.230 66 D C -1.533 174.866 176.300 0.164 0.000 1.154 66 D CA -2.325 51.778 54.000 0.172 0.000 0.859 66 D CB 1.601 42.478 40.800 0.128 0.000 1.045 66 D HN 0.190 nan 8.370 nan 0.000 0.495 67 P HA -0.109 nan 4.420 nan 0.000 0.220 67 P C 0.551 177.911 177.300 0.100 0.000 1.148 67 P CA 0.711 63.860 63.100 0.082 0.000 0.803 67 P CB 0.580 32.346 31.700 0.110 0.000 0.782 68 D N 0.214 120.673 120.400 0.098 0.000 2.144 68 D HA -0.066 4.574 4.640 0.000 0.000 0.200 68 D C 2.015 178.367 176.300 0.086 0.000 0.978 68 D CA 1.511 55.558 54.000 0.078 0.000 0.833 68 D CB -0.519 40.318 40.800 0.061 0.000 0.961 68 D HN 0.159 nan 8.370 nan 0.000 0.470 69 A N 0.211 123.091 122.820 0.101 0.000 2.081 69 A HA 0.032 4.352 4.320 0.000 0.000 0.214 69 A C 0.824 178.461 177.584 0.087 0.000 1.158 69 A CA -0.375 51.709 52.037 0.078 0.000 0.724 69 A CB -0.524 18.517 19.000 0.068 0.000 0.826 69 A HN 0.146 nan 8.150 nan 0.000 0.463 70 F N 2.031 121.973 119.950 -0.014 0.000 2.629 70 F HA 0.235 4.762 4.527 0.000 0.000 0.377 70 F C 0.469 176.248 175.800 -0.034 0.000 1.101 70 F CA 0.447 58.425 58.000 -0.035 0.000 1.301 70 F CB 0.487 39.441 39.000 -0.076 0.000 1.062 70 F HN 0.054 nan 8.300 nan 0.000 0.583 71 R N 6.161 126.209 120.500 -0.753 0.000 2.628 71 R HA 0.411 4.751 4.340 0.000 0.000 0.288 71 R C -1.775 174.093 176.300 -0.721 0.000 0.980 71 R CA -1.247 54.549 56.100 -0.506 0.000 0.891 71 R CB 1.748 31.887 30.300 -0.268 0.000 1.188 71 R HN 0.671 nan 8.270 nan 0.000 0.450 72 L N 2.983 123.999 121.223 -0.344 0.000 2.257 72 L HA 0.304 4.644 4.340 0.000 0.000 0.290 72 L C -0.193 176.586 176.870 -0.153 0.000 1.044 72 L CA 0.068 54.781 54.840 -0.212 0.000 0.810 72 L CB 0.776 42.810 42.059 -0.043 0.000 1.193 72 L HN 0.342 nan 8.230 nan 0.000 0.425 73 E N 6.374 126.481 120.200 -0.155 0.000 2.200 73 E HA 0.339 4.689 4.350 0.000 0.000 0.283 73 E C -0.690 175.846 176.600 -0.106 0.000 1.015 73 E CA -0.309 56.020 56.400 -0.118 0.000 0.819 73 E CB 1.752 31.383 29.700 -0.116 0.000 1.081 73 E HN 0.432 nan 8.360 nan 0.000 0.397 74 I N 3.733 124.248 120.570 -0.092 0.000 2.362 74 I HA 0.316 4.486 4.170 0.000 0.000 0.289 74 I C 0.503 176.567 176.117 -0.089 0.000 0.994 74 I CA -0.569 60.672 61.300 -0.099 0.000 1.158 74 I CB 0.804 38.753 38.000 -0.084 0.000 1.315 74 I HN 0.445 nan 8.210 nan 0.000 0.451 75 K N 3.709 124.045 120.400 -0.107 0.000 2.428 75 K HA 0.834 5.154 4.320 0.000 0.000 0.279 75 K C 0.095 176.636 176.600 -0.099 0.000 1.041 75 K CA -0.285 55.949 56.287 -0.090 0.000 0.887 75 K CB 2.040 34.491 32.500 -0.081 0.000 1.535 75 K HN 0.655 nan 8.250 nan 0.000 0.417 76 G N 0.923 109.676 108.800 -0.078 0.000 2.603 76 G HA2 -0.206 3.754 3.960 0.000 0.000 0.245 76 G HA3 -0.206 3.754 3.960 0.000 0.000 0.245 76 G C -0.901 173.963 174.900 -0.059 0.000 1.195 76 G CA -0.187 44.870 45.100 -0.072 0.000 0.953 76 G HN 0.456 nan 8.290 nan 0.000 0.566 77 K N 1.891 122.253 120.400 -0.062 0.000 3.006 77 K HA 0.430 4.751 4.320 0.000 0.000 0.265 77 K C 0.504 177.076 176.600 -0.047 0.000 1.279 77 K CA 0.709 56.968 56.287 -0.047 0.000 1.229 77 K CB -0.335 32.139 32.500 -0.043 0.000 1.555 77 K HN 1.275 nan 8.250 nan 0.000 0.300 78 V N -4.099 115.788 119.914 -0.045 0.000 2.914 78 V HA 0.646 4.767 4.120 0.000 0.000 0.314 78 V C 1.282 177.359 176.094 -0.028 0.000 1.084 78 V CA -0.844 61.433 62.300 -0.039 0.000 0.963 78 V CB 1.660 33.455 31.823 -0.046 0.000 1.025 78 V HN 0.243 nan 8.190 nan 0.000 0.432 79 G N 1.552 110.339 108.800 -0.021 0.000 2.402 79 G HA2 0.100 4.060 3.960 0.000 0.000 0.216 79 G HA3 0.100 4.060 3.960 0.000 0.000 0.216 79 G C 0.585 175.476 174.900 -0.015 0.000 1.162 79 G CA 1.228 46.319 45.100 -0.016 0.000 0.777 79 G HN 0.858 nan 8.290 nan 0.000 0.539 80 T N 2.653 117.198 114.554 -0.014 0.000 2.864 80 T HA 0.467 4.817 4.350 0.000 0.000 0.299 80 T C -2.793 171.898 174.700 -0.016 0.000 1.011 80 T CA -0.930 61.162 62.100 -0.012 0.000 0.975 80 T CB 2.852 71.717 68.868 -0.004 0.000 0.962 80 T HN -0.016 nan 8.240 nan 0.000 0.448 81 P HA 0.341 nan 4.420 nan 0.000 0.271 81 P C -0.897 176.390 177.300 -0.022 0.000 1.218 81 P CA -0.414 62.668 63.100 -0.030 0.000 0.780 81 P CB 0.986 32.665 31.700 -0.034 0.000 0.901 82 L N 1.134 122.341 121.223 -0.026 0.000 2.354 82 L HA 0.496 4.836 4.340 0.000 0.000 0.269 82 L C 0.404 177.256 176.870 -0.030 0.000 1.005 82 L CA -0.687 54.147 54.840 -0.011 0.000 0.819 82 L CB 2.179 44.246 42.059 0.013 0.000 1.311 82 L HN 0.302 nan 8.230 nan 0.000 0.423 83 S N 3.078 118.764 115.700 -0.023 0.000 2.669 83 S HA 0.658 5.128 4.470 0.000 0.000 0.315 83 S C -0.894 173.693 174.600 -0.021 0.000 1.106 83 S CA -0.495 57.678 58.200 -0.044 0.000 1.107 83 S CB 0.204 63.376 63.200 -0.047 0.000 0.990 83 S HN 0.433 nan 8.310 nan 0.000 0.471 84 L N 4.356 125.564 121.223 -0.025 0.000 2.313 84 L HA 0.543 4.883 4.340 0.000 0.000 0.283 84 L C 0.703 177.588 176.870 0.026 0.000 1.013 84 L CA -0.725 54.130 54.840 0.025 0.000 0.816 84 L CB 1.967 44.054 42.059 0.047 0.000 1.236 84 L HN 0.695 nan 8.230 nan 0.000 0.419 85 S N 2.570 118.301 115.700 0.052 0.000 2.614 85 S HA 0.328 4.798 4.470 0.000 0.000 0.265 85 S C 1.136 175.795 174.600 0.099 0.000 1.303 85 S CA -0.696 57.549 58.200 0.075 0.000 1.000 85 S CB 0.899 64.131 63.200 0.053 0.000 0.935 85 S HN 0.585 nan 8.310 nan 0.000 0.551 86 L N 0.567 121.853 121.223 0.106 0.000 2.131 86 L HA -0.134 4.207 4.340 0.000 0.000 0.210 86 L C 3.068 179.913 176.870 -0.043 0.000 1.092 86 L CA 1.569 56.420 54.840 0.018 0.000 0.759 86 L CB -0.642 41.386 42.059 -0.052 0.000 0.903 86 L HN 0.840 nan 8.230 nan 0.000 0.435 87 Q N 0.129 119.920 119.800 -0.014 0.000 2.084 87 Q HA -0.225 4.115 4.340 0.000 0.000 0.202 87 Q C 1.741 177.750 176.000 0.015 0.000 0.978 87 Q CA 1.739 57.529 55.803 -0.022 0.000 0.844 87 Q CB 0.109 28.843 28.738 -0.007 0.000 0.898 87 Q HN 0.465 nan 8.270 nan 0.000 0.426 88 D N 0.534 120.970 120.400 0.060 0.000 2.106 88 D HA -0.201 4.439 4.640 0.000 0.000 0.191 88 D C 2.003 178.450 176.300 0.245 0.000 0.997 88 D CA 1.148 55.224 54.000 0.127 0.000 0.834 88 D CB -0.344 40.551 40.800 0.158 0.000 0.956 88 D HN 0.303 nan 8.370 nan 0.000 0.448 89 L N 0.374 121.721 121.223 0.206 0.000 2.042 89 L HA -0.184 4.156 4.340 0.000 0.000 0.210 89 L C 2.358 179.369 176.870 0.236 0.000 1.076 89 L CA 1.313 56.300 54.840 0.244 0.000 0.749 89 L CB -0.276 41.864 42.059 0.135 0.000 0.893 89 L HN -0.012 nan 8.230 nan 0.000 0.432 90 K N -0.582 119.818 120.400 0.000 0.000 2.217 90 K HA -0.067 4.253 4.320 0.000 0.000 0.202 90 K C 1.612 178.232 176.600 0.034 0.000 1.051 90 K CA 0.970 57.197 56.287 -0.101 0.000 0.952 90 K CB 0.017 32.318 32.500 -0.332 0.000 0.736 90 K HN 0.263 nan 8.250 nan 0.000 0.453 91 N N 0.231 118.960 118.700 0.047 0.000 2.454 91 N HA -0.032 4.708 4.740 0.000 0.000 0.177 91 N C 0.583 176.088 175.510 -0.009 0.000 1.049 91 N CA 0.842 53.902 53.050 0.017 0.000 0.887 91 N CB 0.410 38.893 38.487 -0.007 0.000 1.095 91 N HN 0.065 nan 8.380 nan 0.000 0.446 92 D N -0.746 119.639 120.400 -0.025 0.000 2.367 92 D HA 0.129 4.769 4.640 0.000 0.000 0.207 92 D C -0.440 175.536 176.300 -0.539 0.000 1.034 92 D CA 0.292 54.117 54.000 -0.290 0.000 0.861 92 D CB 0.358 40.899 40.800 -0.431 0.000 0.943 92 D HN 0.122 nan 8.370 nan 0.000 0.515 93 F N 1.342 121.305 119.950 0.023 0.000 2.540 93 F HA 0.372 4.899 4.527 0.000 0.000 0.317 93 F C -1.918 173.904 175.800 0.037 0.000 1.104 93 F CA -2.457 55.559 58.000 0.026 0.000 0.913 93 F CB 1.516 40.536 39.000 0.033 0.000 1.170 93 F HN -0.322 nan 8.300 nan 0.000 0.450 94 P HA 0.249 nan 4.420 nan 0.000 0.269 94 P C -0.935 176.446 177.300 0.134 0.000 1.215 94 P CA -0.285 62.887 63.100 0.120 0.000 0.780 94 P CB 0.820 32.565 31.700 0.075 0.000 0.898 95 A N 1.979 124.863 122.820 0.107 0.000 2.293 95 A HA 0.609 4.929 4.320 0.000 0.000 0.302 95 A C 0.302 177.901 177.584 0.026 0.000 1.119 95 A CA -0.268 51.820 52.037 0.086 0.000 0.823 95 A CB 0.302 19.377 19.000 0.125 0.000 1.097 95 A HN 0.632 nan 8.150 nan 0.000 0.491 96 S N 0.773 116.457 115.700 -0.026 0.000 2.634 96 S HA 0.809 5.279 4.470 0.000 0.000 0.296 96 S C -0.854 173.716 174.600 -0.050 0.000 1.104 96 S CA -0.773 57.407 58.200 -0.033 0.000 0.920 96 S CB 1.769 64.940 63.200 -0.049 0.000 1.111 96 S HN 0.720 nan 8.310 nan 0.000 0.493 97 E N -0.193 119.995 120.200 -0.020 0.000 2.314 97 E HA 0.677 5.027 4.350 0.000 0.000 0.272 97 E C -1.985 174.632 176.600 0.029 0.000 0.884 97 E CA -0.857 55.542 56.400 -0.001 0.000 0.753 97 E CB 2.544 32.249 29.700 0.008 0.000 1.213 97 E HN 0.444 nan 8.360 nan 0.000 0.432 98 V N 3.007 122.964 119.914 0.071 0.000 2.777 98 V HA 0.293 4.413 4.120 0.000 0.000 0.306 98 V C -1.293 174.909 176.094 0.180 0.000 1.112 98 V CA -0.632 61.741 62.300 0.121 0.000 0.917 98 V CB 2.112 33.991 31.823 0.094 0.000 1.018 98 V HN 0.436 nan 8.190 nan 0.000 0.426 99 V N 6.068 126.077 119.914 0.158 0.000 2.408 99 V HA 0.850 4.970 4.120 0.000 0.000 0.267 99 V C 0.451 176.696 176.094 0.252 0.000 1.047 99 V CA 0.435 62.818 62.300 0.139 0.000 0.937 99 V CB 0.884 32.754 31.823 0.078 0.000 0.999 99 V HN 1.164 nan 8.190 nan 0.000 0.472 100 A N 4.589 127.618 122.820 0.349 0.000 2.488 100 A HA 0.754 5.074 4.320 0.000 0.000 0.298 100 A C -0.875 176.988 177.584 0.465 0.000 1.044 100 A CA -0.566 51.743 52.037 0.453 0.000 0.693 100 A CB 1.706 20.984 19.000 0.463 0.000 1.272 100 A HN 0.533 nan 8.150 nan 0.000 0.402 101 V N 2.440 122.496 119.914 0.236 0.000 2.572 101 V HA 0.172 4.292 4.120 0.000 0.000 0.291 101 V C 0.351 176.565 176.094 0.200 0.000 1.039 101 V CA -0.124 62.163 62.300 -0.022 0.000 1.055 101 V CB 0.896 32.447 31.823 -0.452 0.000 0.969 101 V HN 0.848 nan 8.190 nan 0.000 0.482 102 N N 4.256 122.974 118.700 0.030 0.000 2.408 102 N HA 0.395 5.135 4.740 0.000 0.000 0.280 102 N C -0.861 174.644 175.510 -0.008 0.000 1.002 102 N CA -0.441 52.384 53.050 -0.375 0.000 0.907 102 N CB 1.573 39.820 38.487 -0.400 0.000 1.161 102 N HN 0.817 nan 8.380 nan 0.000 0.488 103 Q N 3.337 123.157 119.800 0.034 0.000 2.271 103 Q HA 0.334 4.674 4.340 0.000 0.000 0.268 103 Q C -1.126 175.007 176.000 0.223 0.000 1.021 103 Q CA -0.744 55.046 55.803 -0.021 0.000 0.802 103 Q CB 1.321 29.896 28.738 -0.272 0.000 1.282 103 Q HN 0.767 nan 8.270 nan 0.000 0.431 104 C N 2.879 122.239 119.300 0.101 0.000 2.611 104 C HA 0.053 4.513 4.460 0.000 0.000 0.416 104 C C 1.833 177.037 174.990 0.357 0.000 1.366 104 C CA 0.547 59.703 59.018 0.229 0.000 1.761 104 C CB -0.153 27.658 27.740 0.118 0.000 2.619 104 C HN 1.086 nan 8.230 nan 0.000 0.606 105 S N 3.733 119.617 115.700 0.307 0.000 2.389 105 S HA -0.170 4.300 4.470 0.000 0.000 0.231 105 S C 1.618 176.298 174.600 0.132 0.000 1.052 105 S CA 2.017 60.197 58.200 -0.033 0.000 1.053 105 S CB -0.291 62.804 63.200 -0.175 0.000 0.886 105 S HN 1.067 nan 8.310 nan 0.000 0.456 106 G N 0.945 109.911 108.800 0.276 0.000 3.434 106 G HA2 0.148 4.108 3.960 0.000 0.000 0.258 106 G HA3 0.148 4.108 3.960 0.000 0.000 0.258 106 G C 0.064 175.046 174.900 0.137 0.000 1.128 106 G CA -0.511 44.735 45.100 0.243 0.000 0.792 106 G HN 0.340 nan 8.290 nan 0.000 0.539 107 N N 1.168 119.950 118.700 0.137 0.000 2.292 107 N HA 0.018 4.758 4.740 0.000 0.000 0.258 107 N C 1.132 176.729 175.510 0.145 0.000 1.261 107 N CA 1.198 54.304 53.050 0.094 0.000 0.845 107 N CB 0.352 38.876 38.487 0.063 0.000 1.064 107 N HN 0.115 nan 8.380 nan 0.000 0.471 108 S N 0.240 116.038 115.700 0.163 0.000 2.857 108 S HA -0.253 4.218 4.470 0.000 0.000 0.268 108 S C 1.262 175.934 174.600 0.120 0.000 1.297 108 S CA 0.897 59.263 58.200 0.276 0.000 1.280 108 S CB -1.460 61.943 63.200 0.339 0.000 1.562 108 S HN 0.841 nan 8.310 nan 0.000 0.661 109 R N 1.596 122.088 120.500 -0.014 0.000 2.139 109 R HA -0.138 4.202 4.340 0.000 0.000 0.243 109 R C 2.303 178.416 176.300 -0.313 0.000 1.145 109 R CA 2.020 58.046 56.100 -0.123 0.000 0.976 109 R CB -0.979 29.248 30.300 -0.122 0.000 0.866 109 R HN 0.541 nan 8.270 nan 0.000 0.449 110 G N -0.526 107.892 108.800 -0.636 0.000 2.470 110 G HA2 -0.216 3.745 3.960 0.000 0.000 0.220 110 G HA3 -0.216 3.745 3.960 0.000 0.000 0.220 110 G C 0.836 175.089 174.900 -1.078 0.000 1.121 110 G CA 0.385 44.597 45.100 -1.480 0.000 0.766 110 G HN 0.323 nan 8.290 nan 0.000 0.553 111 F N 0.344 120.146 119.950 -0.247 0.000 2.776 111 F HA 0.281 4.808 4.527 0.000 0.000 0.300 111 F C 1.286 177.077 175.800 -0.016 0.000 1.116 111 F CA -0.930 57.050 58.000 -0.034 0.000 1.375 111 F CB -0.056 38.979 39.000 0.059 0.000 1.109 111 F HN -0.217 nan 8.300 nan 0.000 0.585 112 V N 1.449 121.411 119.914 0.081 0.000 2.655 112 V HA -0.021 4.099 4.120 0.000 0.000 0.300 112 V C 0.208 176.396 176.094 0.156 0.000 1.044 112 V CA -0.026 62.339 62.300 0.109 0.000 1.095 112 V CB 0.909 32.734 31.823 0.003 0.000 0.952 112 V HN 0.160 nan 8.190 nan 0.000 0.485 113 E N 6.077 126.419 120.200 0.236 0.000 2.241 113 E HA 0.417 4.767 4.350 0.000 0.000 0.263 113 E C -2.552 174.127 176.600 0.133 0.000 0.882 113 E CA -1.872 54.630 56.400 0.170 0.000 0.769 113 E CB 2.392 32.154 29.700 0.104 0.000 1.185 113 E HN 0.517 nan 8.360 nan 0.000 0.415 114 P HA 0.063 nan 4.420 nan 0.000 0.269 114 P C -0.443 176.997 177.300 0.233 0.000 1.209 114 P CA -0.318 62.824 63.100 0.071 0.000 0.776 114 P CB 0.562 32.238 31.700 -0.040 0.000 0.876 115 R N 0.709 121.280 120.500 0.118 0.000 2.638 115 R HA 0.148 4.488 4.340 0.000 0.000 0.268 115 R C 0.298 176.659 176.300 0.102 0.000 1.006 115 R CA 0.090 56.229 56.100 0.066 0.000 1.088 115 R CB -0.325 29.975 30.300 -0.000 0.000 0.950 115 R HN 0.448 nan 8.270 nan 0.000 0.419 116 V N -1.213 118.715 119.914 0.022 0.000 2.960 116 V HA 0.770 4.890 4.120 0.000 0.000 0.315 116 V C 0.561 176.616 176.094 -0.066 0.000 1.087 116 V CA -0.967 61.327 62.300 -0.010 0.000 0.982 116 V CB 1.920 33.671 31.823 -0.121 0.000 1.039 116 V HN 0.766 nan 8.190 nan 0.000 0.437 117 G N 0.295 109.064 108.800 -0.053 0.000 2.594 117 G HA2 0.623 4.583 3.960 0.000 0.000 0.243 117 G HA3 0.623 4.583 3.960 0.000 0.000 0.243 117 G C 0.429 175.288 174.900 -0.067 0.000 1.229 117 G CA 0.426 45.499 45.100 -0.045 0.000 0.843 117 G HN 2.250 nan 8.290 nan 0.000 0.578 118 G N -0.997 107.785 108.800 -0.029 0.000 2.318 118 G HA2 0.455 4.415 3.960 0.000 0.000 0.367 118 G HA3 0.455 4.415 3.960 0.000 0.000 0.367 118 G C 0.282 175.186 174.900 0.008 0.000 1.260 118 G CA 0.073 45.170 45.100 -0.005 0.000 1.055 118 G HN 1.633 nan 8.290 nan 0.000 0.484 119 G N 0.208 109.029 108.800 0.035 0.000 2.346 119 G HA2 0.451 4.411 3.960 0.000 0.000 0.275 119 G HA3 0.451 4.411 3.960 0.000 0.000 0.275 119 G C 0.184 175.078 174.900 -0.010 0.000 1.190 119 G CA 0.055 45.179 45.100 0.039 0.000 1.015 119 G HN 0.504 nan 8.290 nan 0.000 0.441 120 Q N 2.739 122.529 119.800 -0.017 0.000 2.534 120 Q HA 0.218 4.558 4.340 0.000 0.000 0.223 120 Q C 0.155 176.149 176.000 -0.010 0.000 1.239 120 Q CA 0.167 55.906 55.803 -0.107 0.000 0.936 120 Q CB 0.871 29.557 28.738 -0.086 0.000 1.457 120 Q HN 0.489 nan 8.270 nan 0.000 0.547 121 L N 0.608 121.798 121.223 -0.055 0.000 2.322 121 L HA 0.583 4.923 4.340 0.000 0.000 0.279 121 L C 0.801 177.729 176.870 0.096 0.000 1.036 121 L CA -0.681 54.201 54.840 0.070 0.000 0.807 121 L CB 1.334 43.423 42.059 0.050 0.000 1.226 121 L HN 0.447 nan 8.230 nan 0.000 0.433 122 A N 2.146 125.134 122.820 0.280 0.000 2.790 122 A HA 0.195 4.516 4.320 0.000 0.000 0.225 122 A C 0.847 178.632 177.584 0.335 0.000 1.904 122 A CA -0.068 52.175 52.037 0.344 0.000 0.878 122 A CB -0.039 19.156 19.000 0.325 0.000 1.774 122 A HN 0.808 nan 8.150 nan 0.000 0.714 123 N N -0.104 118.812 118.700 0.360 0.000 2.322 123 N HA 0.044 4.785 4.740 0.000 0.000 0.194 123 N C 1.035 176.559 175.510 0.024 0.000 1.126 123 N CA 0.837 53.991 53.050 0.173 0.000 0.845 123 N CB 0.193 38.701 38.487 0.034 0.000 0.976 123 N HN 0.615 nan 8.380 nan 0.000 0.475 124 G N -0.222 108.661 108.800 0.140 0.000 3.233 124 G HA2 0.199 4.159 3.960 0.000 0.000 0.227 124 G HA3 0.199 4.159 3.960 0.000 0.000 0.227 124 G C 0.601 175.480 174.900 -0.036 0.000 1.175 124 G CA -0.098 45.130 45.100 0.214 0.000 0.781 124 G HN 0.245 nan 8.290 nan 0.000 0.542 125 A N 1.092 123.750 122.820 -0.269 0.000 3.202 125 A HA 0.684 5.005 4.320 0.000 0.000 0.258 125 A C 0.326 177.110 177.584 -1.333 0.000 1.572 125 A CA -0.368 51.154 52.037 -0.858 0.000 1.241 125 A CB -0.897 17.828 19.000 -0.457 0.000 1.127 125 A HN 0.536 nan 8.150 nan 0.000 0.648 126 M N -1.806 117.197 119.600 -0.996 0.000 2.578 126 M HA 0.828 5.308 4.480 0.000 0.000 0.276 126 M C -0.402 175.798 176.300 -0.168 0.000 1.245 126 M CA -0.459 54.498 55.300 -0.572 0.000 0.871 126 M CB 1.811 34.217 32.600 -0.324 0.000 1.722 126 M HN 0.409 nan 8.290 nan 0.000 0.473 127 G N 0.983 109.696 108.800 -0.144 0.000 2.632 127 G HA2 0.504 4.465 3.960 0.000 0.000 0.292 127 G HA3 0.504 4.465 3.960 0.000 0.000 0.292 127 G C -2.697 172.079 174.900 -0.207 0.000 1.465 127 G CA -0.646 44.263 45.100 -0.318 0.000 0.824 127 G HN 0.852 nan 8.290 nan 0.000 0.509 128 N N -0.429 118.156 118.700 -0.192 0.000 2.354 128 N HA 0.810 5.551 4.740 0.000 0.000 0.287 128 N C -0.355 175.162 175.510 0.012 0.000 1.016 128 N CA 0.110 52.988 53.050 -0.287 0.000 0.871 128 N CB 1.953 39.917 38.487 -0.871 0.000 1.299 128 N HN 1.022 nan 8.380 nan 0.000 0.482 129 A N 2.602 125.359 122.820 -0.104 0.000 2.556 129 A HA 0.612 4.932 4.320 0.000 0.000 0.294 129 A C -0.967 176.250 177.584 -0.612 0.000 1.091 129 A CA -0.808 50.923 52.037 -0.510 0.000 0.704 129 A CB 1.269 19.565 19.000 -1.173 0.000 1.300 129 A HN 0.676 nan 8.150 nan 0.000 0.406 130 R N 1.053 121.253 120.500 -0.499 0.000 2.205 130 R HA 0.347 4.687 4.340 0.000 0.000 0.342 130 R C -1.604 174.463 176.300 -0.389 0.000 1.058 130 R CA -0.145 55.772 56.100 -0.305 0.000 0.904 130 R CB 0.251 30.456 30.300 -0.159 0.000 1.089 130 R HN 0.645 nan 8.270 nan 0.000 0.471 131 W N 4.302 125.557 121.300 -0.075 0.000 2.417 131 W HA 0.411 5.071 4.660 0.000 0.000 0.317 131 W C 0.401 176.820 176.519 -0.167 0.000 1.121 131 W CA -0.732 56.532 57.345 -0.136 0.000 1.208 131 W CB 1.005 30.365 29.460 -0.166 0.000 1.253 131 W HN 0.304 nan 8.180 nan 0.000 0.533 132 R N 1.933 122.434 120.500 0.003 0.000 2.686 132 R HA 0.831 5.171 4.340 0.000 0.000 0.286 132 R C -0.095 175.903 176.300 -0.502 0.000 0.969 132 R CA -0.355 55.656 56.100 -0.149 0.000 0.898 132 R CB 1.691 31.950 30.300 -0.068 0.000 1.183 132 R HN 0.773 nan 8.270 nan 0.000 0.456 133 G N 1.119 109.561 108.800 -0.597 0.000 2.356 133 G HA2 0.230 4.190 3.960 0.000 0.000 0.281 133 G HA3 0.230 4.190 3.960 0.000 0.000 0.281 133 G C -1.859 172.793 174.900 -0.413 0.000 1.246 133 G CA -0.492 44.034 45.100 -0.956 0.000 0.889 133 G HN 0.414 nan 8.290 nan 0.000 0.486 134 V N 2.124 121.865 119.914 -0.288 0.000 2.417 134 V HA 0.499 4.619 4.120 0.000 0.000 0.291 134 V C -2.163 173.816 176.094 -0.191 0.000 1.024 134 V CA -1.433 60.779 62.300 -0.147 0.000 0.861 134 V CB 1.725 33.459 31.823 -0.149 0.000 0.985 134 V HN 0.513 nan 8.190 nan 0.000 0.436 135 P HA 0.016 nan 4.420 nan 0.000 0.264 135 P C 0.648 177.847 177.300 -0.168 0.000 1.193 135 P CA -0.057 62.952 63.100 -0.152 0.000 0.763 135 P CB 0.665 32.311 31.700 -0.090 0.000 0.810 136 L N 5.355 126.463 121.223 -0.192 0.000 2.083 136 L HA -0.173 4.167 4.340 0.000 0.000 0.209 136 L C 2.195 178.990 176.870 -0.125 0.000 1.083 136 L CA 1.888 56.626 54.840 -0.170 0.000 0.752 136 L CB -0.953 41.012 42.059 -0.157 0.000 0.899 136 L HN 0.308 nan 8.230 nan 0.000 0.433 137 K N -0.358 119.980 120.400 -0.104 0.000 2.089 137 K HA -0.276 4.045 4.320 0.000 0.000 0.210 137 K C 1.911 178.490 176.600 -0.035 0.000 1.048 137 K CA 1.830 58.080 56.287 -0.063 0.000 0.926 137 K CB -0.327 32.142 32.500 -0.051 0.000 0.714 137 K HN 0.485 nan 8.250 nan 0.000 0.448 138 A N 0.574 123.378 122.820 -0.027 0.000 1.898 138 A HA -0.084 4.237 4.320 0.000 0.000 0.216 138 A C 2.259 179.883 177.584 0.066 0.000 1.181 138 A CA 1.603 53.674 52.037 0.057 0.000 0.620 138 A CB -0.480 18.595 19.000 0.125 0.000 0.819 138 A HN 0.200 nan 8.150 nan 0.000 0.442 139 V N 0.071 119.907 119.914 -0.130 0.000 2.379 139 V HA -0.200 3.920 4.120 0.000 0.000 0.245 139 V C 2.522 178.585 176.094 -0.051 0.000 1.044 139 V CA 1.745 63.927 62.300 -0.197 0.000 1.036 139 V CB -0.670 30.914 31.823 -0.399 0.000 0.664 139 V HN 0.555 nan 8.190 nan 0.000 0.453 140 L N -0.140 121.046 121.223 -0.061 0.000 2.093 140 L HA -0.179 4.161 4.340 0.000 0.000 0.208 140 L C 2.548 179.411 176.870 -0.012 0.000 1.085 140 L CA 1.801 56.614 54.840 -0.045 0.000 0.755 140 L CB -0.529 41.494 42.059 -0.061 0.000 0.904 140 L HN 0.425 nan 8.230 nan 0.000 0.435 141 E N 0.679 120.884 120.200 0.009 0.000 2.110 141 E HA -0.285 4.065 4.350 0.000 0.000 0.193 141 E C 2.133 178.758 176.600 0.042 0.000 0.988 141 E CA 1.177 57.591 56.400 0.023 0.000 0.804 141 E CB 0.180 29.898 29.700 0.031 0.000 0.745 141 E HN 0.131 nan 8.360 nan 0.000 0.458 142 K N 0.724 121.176 120.400 0.087 0.000 2.057 142 K HA -0.071 4.250 4.320 0.000 0.000 0.207 142 K C 1.754 178.389 176.600 0.058 0.000 1.049 142 K CA 1.537 57.886 56.287 0.104 0.000 0.931 142 K CB -0.509 32.135 32.500 0.240 0.000 0.714 142 K HN 0.176 nan 8.250 nan 0.000 0.440 143 A N -0.271 122.571 122.820 0.038 0.000 1.969 143 A HA 0.186 4.506 4.320 0.000 0.000 0.218 143 A C 1.000 178.582 177.584 -0.003 0.000 1.169 143 A CA 1.125 53.166 52.037 0.008 0.000 0.635 143 A CB -0.856 18.133 19.000 -0.018 0.000 0.810 143 A HN 0.597 nan 8.150 nan 0.000 0.445 144 G N -0.911 107.887 108.800 -0.003 0.000 2.858 144 G HA2 0.014 3.975 3.960 0.000 0.000 0.266 144 G HA3 0.014 3.975 3.960 0.000 0.000 0.266 144 G C -0.345 174.544 174.900 -0.018 0.000 1.023 144 G CA -0.269 44.827 45.100 -0.008 0.000 1.172 144 G HN 0.849 nan 8.290 nan 0.000 0.523 145 V N 2.915 122.816 119.914 -0.022 0.000 2.655 145 V HA 0.203 4.323 4.120 0.000 0.000 0.300 145 V C 1.069 177.148 176.094 -0.024 0.000 1.044 145 V CA 0.347 62.629 62.300 -0.031 0.000 1.095 145 V CB 1.312 33.114 31.823 -0.034 0.000 0.952 145 V HN 0.732 nan 8.190 nan 0.000 0.485 146 Q N 2.682 122.466 119.800 -0.026 0.000 2.235 146 Q HA 0.613 4.953 4.340 0.000 0.000 0.250 146 Q C 0.168 176.158 176.000 -0.017 0.000 0.909 146 Q CA -0.602 55.189 55.803 -0.020 0.000 0.910 146 Q CB 1.562 30.288 28.738 -0.020 0.000 1.223 146 Q HN 0.906 nan 8.270 nan 0.000 0.432 147 A N 1.146 123.958 122.820 -0.013 0.000 2.565 147 A HA 0.342 4.662 4.320 0.000 0.000 0.237 147 A C 1.221 178.800 177.584 -0.009 0.000 1.053 147 A CA 1.012 53.044 52.037 -0.010 0.000 0.755 147 A CB -0.593 18.403 19.000 -0.007 0.000 0.980 147 A HN 1.043 nan 8.150 nan 0.000 0.506 148 G N 0.648 109.443 108.800 -0.007 0.000 2.213 148 G HA2 0.151 4.111 3.960 0.000 0.000 0.236 148 G HA3 0.151 4.111 3.960 0.000 0.000 0.236 148 G C 0.687 175.582 174.900 -0.008 0.000 0.991 148 G CA 0.469 45.566 45.100 -0.006 0.000 0.629 148 G HN 2.319 nan 8.290 nan 0.000 0.517 149 A N 0.094 122.905 122.820 -0.015 0.000 2.540 149 A HA 0.602 4.922 4.320 0.000 0.000 0.239 149 A C 1.138 178.714 177.584 -0.014 0.000 1.061 149 A CA 1.587 53.611 52.037 -0.022 0.000 0.758 149 A CB 0.264 19.244 19.000 -0.033 0.000 0.991 149 A HN 0.491 nan 8.150 nan 0.000 0.502 150 K N 0.235 120.628 120.400 -0.011 0.000 2.403 150 K HA 0.147 4.467 4.320 0.000 0.000 0.199 150 K C 0.323 176.925 176.600 0.003 0.000 1.199 150 K CA 0.529 56.818 56.287 0.003 0.000 0.924 150 K CB 0.439 32.949 32.500 0.016 0.000 1.137 150 K HN 0.856 nan 8.250 nan 0.000 0.510 151 Q N 0.262 120.053 119.800 -0.014 0.000 2.511 151 Q HA 0.431 4.772 4.340 0.000 0.000 0.289 151 Q C -1.530 174.406 176.000 -0.107 0.000 1.021 151 Q CA -0.879 54.910 55.803 -0.024 0.000 0.785 151 Q CB 3.166 31.919 28.738 0.025 0.000 1.472 151 Q HN -0.166 nan 8.270 nan 0.000 0.411 152 V N 0.877 120.692 119.914 -0.166 0.000 2.540 152 V HA 0.514 4.634 4.120 0.000 0.000 0.302 152 V C -0.051 175.675 176.094 -0.612 0.000 1.035 152 V CA -0.698 61.358 62.300 -0.405 0.000 0.873 152 V CB 1.647 33.196 31.823 -0.457 0.000 0.992 152 V HN 0.958 nan 8.190 nan 0.000 0.428 153 T N 0.892 114.998 114.554 -0.746 0.000 2.929 153 T HA 0.825 5.175 4.350 0.000 0.000 0.284 153 T C -0.995 173.148 174.700 -0.928 0.000 1.014 153 T CA -0.445 61.203 62.100 -0.754 0.000 1.051 153 T CB 1.332 69.699 68.868 -0.836 0.000 1.028 153 T HN 0.246 nan 8.240 nan 0.000 0.485 154 F N 0.186 119.978 119.950 -0.264 0.000 2.562 154 F HA 0.682 5.209 4.527 0.000 0.000 0.319 154 F C 0.528 176.245 175.800 -0.139 0.000 1.154 154 F CA -0.677 57.218 58.000 -0.174 0.000 0.931 154 F CB 2.515 41.428 39.000 -0.144 0.000 1.198 154 F HN 1.088 nan 8.300 nan 0.000 0.444 155 G N 0.587 109.429 108.800 0.070 0.000 2.563 155 G HA2 0.675 4.635 3.960 0.000 0.000 0.302 155 G HA3 0.675 4.635 3.960 0.000 0.000 0.302 155 G C -0.992 173.984 174.900 0.127 0.000 1.301 155 G CA -0.833 44.314 45.100 0.080 0.000 0.965 155 G HN 0.920 nan 8.290 nan 0.000 0.480 156 G N -0.858 108.049 108.800 0.180 0.000 3.013 156 G HA2 0.480 4.440 3.960 0.000 0.000 0.278 156 G HA3 0.480 4.440 3.960 0.000 0.000 0.278 156 G C 0.738 175.753 174.900 0.192 0.000 1.353 156 G CA -0.845 44.382 45.100 0.212 0.000 1.043 156 G HN 0.551 nan 8.290 nan 0.000 0.523 157 L N 0.240 121.593 121.223 0.216 0.000 2.376 157 L HA 0.086 4.426 4.340 0.000 0.000 0.219 157 L C 0.945 177.874 176.870 0.098 0.000 1.133 157 L CA 0.289 55.211 54.840 0.137 0.000 0.816 157 L CB -0.503 41.623 42.059 0.113 0.000 0.933 157 L HN 0.562 nan 8.230 nan 0.000 0.449 158 D N 0.371 120.854 120.400 0.138 0.000 2.360 158 D HA 0.376 5.016 4.640 0.000 0.000 0.242 158 D C 0.223 176.597 176.300 0.124 0.000 1.184 158 D CA 0.038 54.100 54.000 0.104 0.000 0.930 158 D CB 1.468 42.347 40.800 0.132 0.000 1.161 158 D HN 0.009 nan 8.370 nan 0.000 0.447 159 G N -0.993 107.868 108.800 0.102 0.000 2.677 159 G HA2 0.520 4.480 3.960 0.000 0.000 0.291 159 G HA3 0.520 4.480 3.960 0.000 0.000 0.291 159 G C -3.152 171.817 174.900 0.115 0.000 1.435 159 G CA -1.299 43.872 45.100 0.118 0.000 0.826 159 G HN 0.456 nan 8.290 nan 0.000 0.491 160 P HA 0.205 nan 4.420 nan 0.000 0.275 160 P C 0.941 178.294 177.300 0.088 0.000 1.228 160 P CA -0.267 62.910 63.100 0.128 0.000 0.786 160 P CB 2.034 33.819 31.700 0.141 0.000 0.927 161 V N 2.496 122.456 119.914 0.078 0.000 2.548 161 V HA -0.076 4.044 4.120 0.000 0.000 0.249 161 V C 1.312 177.437 176.094 0.051 0.000 1.055 161 V CA 1.462 63.796 62.300 0.057 0.000 1.065 161 V CB -0.379 31.476 31.823 0.053 0.000 0.681 161 V HN 0.465 nan 8.190 nan 0.000 0.462 162 I N 1.214 121.817 120.570 0.055 0.000 2.410 162 I HA 0.266 4.436 4.170 0.000 0.000 0.286 162 I C -1.413 174.734 176.117 0.049 0.000 1.009 162 I CA -1.771 59.556 61.300 0.044 0.000 1.111 162 I CB 2.396 40.418 38.000 0.036 0.000 1.262 162 I HN 0.061 nan 8.210 nan 0.000 0.443 163 P HA -0.171 nan 4.420 nan 0.000 0.221 163 P C 0.885 178.212 177.300 0.045 0.000 1.145 163 P CA 1.359 64.489 63.100 0.050 0.000 0.795 163 P CB 0.302 32.027 31.700 0.041 0.000 0.775 164 E N -0.669 119.548 120.200 0.029 0.000 2.268 164 E HA -0.037 4.313 4.350 0.000 0.000 0.195 164 E C 0.296 176.894 176.600 -0.003 0.000 0.995 164 E CA 0.496 56.903 56.400 0.011 0.000 0.836 164 E CB -0.498 29.201 29.700 -0.001 0.000 0.763 164 E HN 0.267 nan 8.360 nan 0.000 0.491 165 T N 3.362 117.926 114.554 0.017 0.000 2.888 165 T HA 0.085 4.435 4.350 0.000 0.000 0.301 165 T C -2.375 172.365 174.700 0.067 0.000 1.001 165 T CA -1.178 60.930 62.100 0.014 0.000 1.147 165 T CB 0.632 69.544 68.868 0.074 0.000 0.931 165 T HN -0.079 nan 8.240 nan 0.000 0.541 166 P HA 0.106 nan 4.420 nan 0.000 0.266 166 P C -0.042 177.552 177.300 0.489 0.000 1.215 166 P CA -0.247 62.945 63.100 0.152 0.000 0.763 166 P CB 0.339 31.980 31.700 -0.099 0.000 0.806 167 D N 2.056 122.690 120.400 0.391 0.000 2.400 167 D HA -0.017 4.623 4.640 0.000 0.000 0.238 167 D C -0.622 175.966 176.300 0.479 0.000 1.157 167 D CA -0.166 54.065 54.000 0.386 0.000 0.889 167 D CB 0.212 41.165 40.800 0.255 0.000 1.199 167 D HN 0.146 nan 8.370 nan 0.000 0.436 168 F N 3.593 123.616 119.950 0.122 0.000 2.494 168 F HA 0.266 4.793 4.527 0.000 0.000 0.351 168 F C -0.677 175.138 175.800 0.024 0.000 1.205 168 F CA -0.217 57.673 58.000 -0.183 0.000 1.125 168 F CB 0.087 38.882 39.000 -0.342 0.000 1.268 168 F HN -0.053 nan 8.300 nan 0.000 0.593 169 V N 6.209 125.928 119.914 -0.325 0.000 2.638 169 V HA 0.489 4.609 4.120 0.000 0.000 0.306 169 V C -0.479 175.516 176.094 -0.165 0.000 1.052 169 V CA -1.022 61.177 62.300 -0.167 0.000 0.885 169 V CB 1.952 33.820 31.823 0.075 0.000 0.999 169 V HN 0.419 nan 8.190 nan 0.000 0.424 170 K N 2.303 122.595 120.400 -0.179 0.000 2.352 170 K HA 0.966 5.286 4.320 0.000 0.000 0.240 170 K C -0.600 176.090 176.600 0.149 0.000 1.017 170 K CA -0.713 55.566 56.287 -0.014 0.000 0.851 170 K CB 2.756 35.199 32.500 -0.096 0.000 1.261 170 K HN 0.845 nan 8.250 nan 0.000 0.451 171 A N 1.377 124.378 122.820 0.302 0.000 2.515 171 A HA 0.767 5.087 4.320 0.000 0.000 0.298 171 A C -1.249 176.520 177.584 0.308 0.000 1.059 171 A CA -0.693 51.498 52.037 0.257 0.000 0.698 171 A CB 1.105 20.228 19.000 0.205 0.000 1.289 171 A HN 0.505 nan 8.150 nan 0.000 0.404 172 L N 1.195 122.554 121.223 0.226 0.000 2.323 172 L HA 0.594 4.935 4.340 0.000 0.000 0.265 172 L C 0.884 177.789 176.870 0.059 0.000 1.012 172 L CA -0.913 53.964 54.840 0.060 0.000 0.820 172 L CB 2.312 44.306 42.059 -0.108 0.000 1.334 172 L HN 0.928 nan 8.230 nan 0.000 0.427 173 S N 0.271 116.009 115.700 0.063 0.000 2.579 173 S HA 0.067 4.537 4.470 0.000 0.000 0.275 173 S C 0.932 175.548 174.600 0.028 0.000 1.345 173 S CA -0.430 57.801 58.200 0.053 0.000 1.031 173 S CB 0.957 64.194 63.200 0.061 0.000 0.892 173 S HN 0.558 nan 8.310 nan 0.000 0.529 174 I N 1.200 121.774 120.570 0.007 0.000 2.208 174 I HA -0.140 4.030 4.170 0.000 0.000 0.245 174 I C 1.552 177.667 176.117 -0.002 0.000 1.097 174 I CA 1.772 63.064 61.300 -0.014 0.000 1.363 174 I CB -0.632 37.354 38.000 -0.023 0.000 1.051 174 I HN 0.744 nan 8.210 nan 0.000 0.413 175 D N -0.984 119.425 120.400 0.016 0.000 2.178 175 D HA -0.228 4.412 4.640 0.000 0.000 0.201 175 D C 2.046 178.372 176.300 0.043 0.000 0.980 175 D CA 1.447 55.458 54.000 0.018 0.000 0.842 175 D CB -0.366 40.442 40.800 0.014 0.000 0.948 175 D HN 0.595 nan 8.370 nan 0.000 0.472 176 H N 0.032 119.046 119.070 -0.094 0.000 2.299 176 H HA -0.015 4.541 4.556 0.000 0.000 0.302 176 H C 1.985 177.208 175.328 -0.175 0.000 1.078 176 H CA 1.146 57.097 56.048 -0.162 0.000 1.323 176 H CB 0.265 29.883 29.762 -0.239 0.000 1.381 176 H HN 0.086 nan 8.280 nan 0.000 0.498 177 A N 0.179 122.932 122.820 -0.112 0.000 1.940 177 A HA -0.174 4.147 4.320 0.000 0.000 0.219 177 A C 2.252 179.766 177.584 -0.116 0.000 1.176 177 A CA 2.056 53.998 52.037 -0.159 0.000 0.631 177 A CB -0.862 18.115 19.000 -0.038 0.000 0.814 177 A HN 0.663 nan 8.150 nan 0.000 0.446 178 T N -1.954 112.561 114.554 -0.066 0.000 3.206 178 T HA 0.131 4.481 4.350 0.000 0.000 0.253 178 T C 0.745 175.420 174.700 -0.043 0.000 1.042 178 T CA 0.637 62.706 62.100 -0.053 0.000 0.931 178 T CB -0.069 68.778 68.868 -0.035 0.000 1.029 178 T HN 0.569 nan 8.240 nan 0.000 0.564 179 D N 0.881 121.255 120.400 -0.043 0.000 2.363 179 D HA 0.166 4.806 4.640 0.000 0.000 0.220 179 D C 1.807 178.085 176.300 -0.037 0.000 0.994 179 D CA 0.801 54.788 54.000 -0.023 0.000 0.890 179 D CB -0.695 40.111 40.800 0.011 0.000 0.906 179 D HN 0.543 nan 8.370 nan 0.000 0.530 180 G N 0.249 109.009 108.800 -0.067 0.000 2.241 180 G HA2 -0.341 3.620 3.960 0.000 0.000 0.244 180 G HA3 -0.341 3.620 3.960 0.000 0.000 0.244 180 G C 1.061 175.906 174.900 -0.092 0.000 0.998 180 G CA 0.340 45.400 45.100 -0.066 0.000 0.621 180 G HN 0.455 nan 8.290 nan 0.000 0.519 181 E N -0.293 119.841 120.200 -0.110 0.000 2.216 181 E HA 0.247 4.597 4.350 0.000 0.000 0.192 181 E C 0.932 177.352 176.600 -0.299 0.000 0.973 181 E CA 0.355 56.661 56.400 -0.156 0.000 0.851 181 E CB 0.512 30.152 29.700 -0.101 0.000 0.804 181 E HN 0.329 nan 8.360 nan 0.000 0.477 182 V N 3.246 122.959 119.914 -0.336 0.000 2.540 182 V HA -0.015 4.106 4.120 0.000 0.000 0.297 182 V C 0.097 175.936 176.094 -0.425 0.000 1.024 182 V CA 0.711 62.718 62.300 -0.488 0.000 1.105 182 V CB 0.392 31.887 31.823 -0.546 0.000 0.938 182 V HN 0.222 nan 8.190 nan 0.000 0.482 183 M N 6.251 125.542 119.600 -0.515 0.000 2.535 183 M HA 0.556 5.037 4.480 0.000 0.000 0.314 183 M C -1.345 174.688 176.300 -0.446 0.000 1.153 183 M CA -0.798 54.244 55.300 -0.429 0.000 0.924 183 M CB 1.921 34.272 32.600 -0.416 0.000 1.710 183 M HN 0.445 nan 8.290 nan 0.000 0.451 184 L N 4.291 125.305 121.223 -0.347 0.000 2.315 184 L HA 0.481 4.821 4.340 0.000 0.000 0.278 184 L C 0.027 176.701 176.870 -0.327 0.000 1.088 184 L CA -0.568 54.093 54.840 -0.298 0.000 0.899 184 L CB 0.555 42.487 42.059 -0.211 0.000 1.277 184 L HN 0.786 nan 8.230 nan 0.000 0.431 185 A N 2.600 125.208 122.820 -0.354 0.000 2.320 185 A HA 0.391 4.711 4.320 0.000 0.000 0.287 185 A C 0.047 177.499 177.584 -0.221 0.000 1.181 185 A CA -0.324 51.509 52.037 -0.340 0.000 0.831 185 A CB 0.087 18.939 19.000 -0.246 0.000 1.102 185 A HN 0.709 nan 8.150 nan 0.000 0.513 186 Y N 0.972 121.234 120.300 -0.063 0.000 2.481 186 Y HA 0.527 5.077 4.550 0.000 0.000 0.247 186 Y C 0.529 176.415 175.900 -0.023 0.000 1.151 186 Y CA -0.462 57.592 58.100 -0.077 0.000 1.238 186 Y CB -0.305 38.103 38.460 -0.087 0.000 1.179 186 Y HN 0.465 nan 8.280 nan 0.000 0.524 187 S N 1.549 117.313 115.700 0.106 0.000 2.541 187 S HA 0.713 5.183 4.470 0.000 0.000 0.280 187 S C -1.301 173.329 174.600 0.051 0.000 1.112 187 S CA -0.699 57.575 58.200 0.123 0.000 0.925 187 S CB 1.386 64.683 63.200 0.162 0.000 1.067 187 S HN 0.389 nan 8.310 nan 0.000 0.479 188 M N 4.616 124.190 119.600 -0.042 0.000 2.213 188 M HA 0.446 4.926 4.480 0.000 0.000 0.286 188 M C -0.716 175.425 176.300 -0.266 0.000 1.008 188 M CA -0.158 54.977 55.300 -0.276 0.000 0.937 188 M CB 0.929 33.328 32.600 -0.335 0.000 1.600 188 M HN 0.835 nan 8.290 nan 0.000 0.450 189 N N 3.474 121.978 118.700 -0.327 0.000 2.716 189 N HA -0.187 4.553 4.740 0.000 0.000 0.250 189 N C 0.570 176.014 175.510 -0.109 0.000 1.033 189 N CA 1.802 54.727 53.050 -0.208 0.000 0.727 189 N CB -1.394 36.973 38.487 -0.201 0.000 0.950 189 N HN 1.219 nan 8.380 nan 0.000 0.541 190 G N -2.587 106.167 108.800 -0.077 0.000 2.147 190 G HA2 0.027 3.987 3.960 0.000 0.000 0.244 190 G HA3 0.027 3.987 3.960 0.000 0.000 0.244 190 G C 0.099 174.997 174.900 -0.002 0.000 1.005 190 G CA 0.745 45.830 45.100 -0.024 0.000 0.713 190 G HN 1.261 nan 8.290 nan 0.000 0.515 191 A N -0.888 121.930 122.820 -0.004 0.000 2.566 191 A HA 0.708 5.028 4.320 0.000 0.000 0.292 191 A C -0.435 177.178 177.584 0.050 0.000 1.112 191 A CA -0.343 51.704 52.037 0.016 0.000 0.707 191 A CB 1.044 20.041 19.000 -0.005 0.000 1.302 191 A HN 0.115 nan 8.150 nan 0.000 0.409 192 D N 0.889 121.337 120.400 0.079 0.000 2.449 192 D HA 0.280 4.920 4.640 0.000 0.000 0.236 192 D C 0.325 176.706 176.300 0.134 0.000 1.149 192 D CA 0.533 54.619 54.000 0.143 0.000 0.878 192 D CB 0.288 41.211 40.800 0.205 0.000 1.198 192 D HN 0.427 nan 8.370 nan 0.000 0.446 193 L N 3.395 124.719 121.223 0.168 0.000 2.578 193 L HA 0.059 4.399 4.340 0.000 0.000 0.279 193 L C -1.823 175.124 176.870 0.129 0.000 1.227 193 L CA -1.273 53.634 54.840 0.112 0.000 0.900 193 L CB -0.237 41.865 42.059 0.070 0.000 1.144 193 L HN 0.170 nan 8.230 nan 0.000 0.496 194 P HA -0.144 nan 4.420 nan 0.000 0.267 194 P C 0.317 177.728 177.300 0.184 0.000 1.200 194 P CA -0.056 63.102 63.100 0.097 0.000 0.772 194 P CB 0.437 32.171 31.700 0.057 0.000 0.855 195 W N 3.133 124.474 121.300 0.069 0.000 2.317 195 W HA -0.181 4.479 4.660 0.000 0.000 0.318 195 W C 1.201 177.885 176.519 0.274 0.000 1.227 195 W CA 1.700 59.149 57.345 0.173 0.000 1.269 195 W CB -0.546 28.976 29.460 0.102 0.000 1.155 195 W HN 0.251 nan 8.180 nan 0.000 0.484 196 L N 0.361 121.864 121.223 0.466 0.000 2.552 196 L HA -0.091 4.249 4.340 0.000 0.000 0.227 196 L C 0.676 177.596 176.870 0.082 0.000 1.146 196 L CA 0.713 55.798 54.840 0.409 0.000 0.858 196 L CB -0.734 41.511 42.059 0.310 0.000 0.969 196 L HN -0.062 nan 8.230 nan 0.000 0.451 197 N N -0.006 118.698 118.700 0.006 0.000 2.251 197 N HA 0.210 4.950 4.740 0.000 0.000 0.217 197 N C 0.871 176.255 175.510 -0.210 0.000 1.124 197 N CA 0.533 53.495 53.050 -0.148 0.000 0.843 197 N CB 0.931 39.337 38.487 -0.135 0.000 1.024 197 N HN 0.236 nan 8.380 nan 0.000 0.501 198 G N 0.314 108.932 108.800 -0.302 0.000 2.138 198 G HA2 -0.303 3.657 3.960 0.000 0.000 0.193 198 G HA3 -0.303 3.657 3.960 0.000 0.000 0.193 198 G C -0.264 174.367 174.900 -0.448 0.000 0.998 198 G CA -0.707 43.957 45.100 -0.726 0.000 0.668 198 G HN 0.418 nan 8.290 nan 0.000 0.516 199 Y N 1.977 122.074 120.300 -0.337 0.000 2.969 199 Y HA 0.231 4.781 4.550 0.000 0.000 0.339 199 Y C -0.795 174.870 175.900 -0.392 0.000 1.272 199 Y CA 0.433 58.318 58.100 -0.358 0.000 1.577 199 Y CB 0.927 39.105 38.460 -0.471 0.000 1.234 199 Y HN 0.111 nan 8.280 nan 0.000 0.590 200 P HA 0.135 nan 4.420 nan 0.000 0.261 200 P C -1.028 175.879 177.300 -0.655 0.000 1.268 200 P CA 0.424 62.688 63.100 -1.392 0.000 0.833 200 P CB 0.640 31.373 31.700 -1.611 0.000 1.231 201 L N 0.247 121.167 121.223 -0.504 0.000 2.591 201 L HA 0.530 4.870 4.340 0.000 0.000 0.257 201 L C -1.317 175.423 176.870 -0.216 0.000 0.935 201 L CA -0.712 53.966 54.840 -0.270 0.000 0.873 201 L CB 2.146 44.094 42.059 -0.186 0.000 1.397 201 L HN -0.102 nan 8.230 nan 0.000 0.414 202 R N 3.188 123.561 120.500 -0.211 0.000 2.774 202 R HA 0.744 5.084 4.340 0.000 0.000 0.272 202 R C -1.832 174.277 176.300 -0.318 0.000 1.000 202 R CA -1.015 54.941 56.100 -0.240 0.000 0.906 202 R CB 1.462 31.600 30.300 -0.270 0.000 1.227 202 R HN 0.492 nan 8.270 nan 0.000 0.468 203 L N 1.818 122.828 121.223 -0.356 0.000 2.380 203 L HA 0.360 4.700 4.340 0.000 0.000 0.273 203 L C -0.938 175.464 176.870 -0.779 0.000 1.138 203 L CA -0.038 54.469 54.840 -0.554 0.000 0.832 203 L CB 1.579 43.236 42.059 -0.671 0.000 1.124 203 L HN 0.517 nan 8.230 nan 0.000 0.454 204 V N 5.642 124.924 119.914 -1.053 0.000 2.448 204 V HA 0.423 4.543 4.120 0.000 0.000 0.295 204 V C -0.558 174.552 176.094 -1.641 0.000 1.025 204 V CA -0.610 60.635 62.300 -1.759 0.000 0.859 204 V CB 1.880 32.776 31.823 -1.546 0.000 0.988 204 V HN 0.462 nan 8.190 nan 0.000 0.431 205 V N 6.866 125.478 119.914 -2.169 0.000 2.315 205 V HA 0.298 4.418 4.120 0.000 0.000 0.265 205 V C -2.524 173.133 176.094 -0.729 0.000 1.019 205 V CA -1.831 59.767 62.300 -1.171 0.000 0.824 205 V CB 1.191 32.503 31.823 -0.851 0.000 1.072 205 V HN 0.708 nan 8.190 nan 0.000 0.448 206 P HA 0.194 nan 4.420 nan 0.000 0.262 206 P C 1.176 178.184 177.300 -0.488 0.000 1.182 206 P CA 1.529 64.179 63.100 -0.750 0.000 0.761 206 P CB 0.704 31.518 31.700 -1.478 0.000 0.795 207 G N 0.971 109.641 108.800 -0.217 0.000 2.184 207 G HA2 -0.269 3.691 3.960 0.000 0.000 0.264 207 G HA3 -0.269 3.691 3.960 0.000 0.000 0.264 207 G C -0.309 174.195 174.900 -0.659 0.000 0.975 207 G CA -0.204 44.792 45.100 -0.173 0.000 0.642 207 G HN 0.433 nan 8.290 nan 0.000 0.536 208 Y N -0.495 119.429 120.300 -0.627 0.000 2.446 208 Y HA 0.675 5.225 4.550 0.000 0.000 0.338 208 Y C 0.824 176.538 175.900 -0.311 0.000 1.055 208 Y CA -1.654 56.216 58.100 -0.383 0.000 1.101 208 Y CB 0.779 39.202 38.460 -0.060 0.000 1.221 208 Y HN 0.156 nan 8.280 nan 0.000 0.460 209 Y N 0.309 120.684 120.300 0.126 0.000 2.607 209 Y HA 0.092 4.643 4.550 0.000 0.000 0.348 209 Y C 1.606 177.657 175.900 0.252 0.000 1.261 209 Y CA 1.155 59.453 58.100 0.330 0.000 1.480 209 Y CB 0.552 39.188 38.460 0.294 0.000 1.358 209 Y HN 0.852 nan 8.280 nan 0.000 0.630 210 G N -0.375 108.564 108.800 0.231 0.000 2.534 210 G HA2 -0.207 3.753 3.960 0.000 0.000 0.217 210 G HA3 -0.207 3.753 3.960 0.000 0.000 0.217 210 G C 1.616 176.544 174.900 0.048 0.000 1.128 210 G CA 1.014 46.039 45.100 -0.126 0.000 0.784 210 G HN 0.717 nan 8.290 nan 0.000 0.542 211 T N -0.107 114.434 114.554 -0.022 0.000 2.778 211 T HA -0.203 4.147 4.350 0.000 0.000 0.269 211 T C 1.935 176.562 174.700 -0.120 0.000 1.050 211 T CA 1.351 63.314 62.100 -0.228 0.000 1.137 211 T CB -0.327 67.934 68.868 -1.012 0.000 0.860 211 T HN 0.437 nan 8.240 nan 0.000 0.468 212 Y N -1.147 119.240 120.300 0.145 0.000 2.561 212 Y HA 0.180 4.730 4.550 0.000 0.000 0.291 212 Y C 0.538 176.450 175.900 0.019 0.000 1.141 212 Y CA -0.348 57.789 58.100 0.062 0.000 1.303 212 Y CB -0.138 38.333 38.460 0.019 0.000 1.015 212 Y HN 0.294 nan 8.280 nan 0.000 0.547 213 W N 1.077 122.330 121.300 -0.078 0.000 1.496 213 W HA 0.368 5.028 4.660 0.000 0.000 0.422 213 W C -0.233 176.164 176.519 -0.203 0.000 0.638 213 W CA -1.179 56.031 57.345 -0.225 0.000 2.105 213 W CB -1.066 28.244 29.460 -0.249 0.000 1.639 213 W HN -0.378 nan 8.180 nan 0.000 0.304 214 V N 2.692 122.605 119.914 -0.002 0.000 2.617 214 V HA -0.092 4.028 4.120 0.000 0.000 0.304 214 V C 0.852 176.926 176.094 -0.033 0.000 1.040 214 V CA -0.031 62.315 62.300 0.076 0.000 1.149 214 V CB 0.064 31.956 31.823 0.115 0.000 0.914 214 V HN 0.174 nan 8.190 nan 0.000 0.487 215 K N 2.755 123.127 120.400 -0.047 0.000 2.123 215 K HA 0.510 4.830 4.320 0.000 0.000 0.248 215 K C 0.284 176.801 176.600 -0.137 0.000 0.969 215 K CA -0.900 55.246 56.287 -0.234 0.000 0.882 215 K CB 0.726 32.971 32.500 -0.425 0.000 1.080 215 K HN 0.865 nan 8.250 nan 0.000 0.441 216 H N -0.592 118.457 119.070 -0.034 0.000 2.770 216 H HA -0.186 4.371 4.556 0.000 0.000 0.309 216 H C -0.568 174.827 175.328 0.113 0.000 1.206 216 H CA -0.079 55.955 56.048 -0.024 0.000 1.147 216 H CB -1.496 28.280 29.762 0.025 0.000 1.422 216 H HN 0.234 nan 8.280 nan 0.000 0.420 217 L N 2.085 123.401 121.223 0.153 0.000 2.361 217 L HA 0.164 4.504 4.340 0.000 0.000 0.278 217 L C 1.033 178.068 176.870 0.274 0.000 1.113 217 L CA 0.330 55.273 54.840 0.172 0.000 0.849 217 L CB 0.543 42.644 42.059 0.070 0.000 1.155 217 L HN 0.495 nan 8.230 nan 0.000 0.452 218 N N 2.818 121.608 118.700 0.151 0.000 2.113 218 N HA 0.093 4.833 4.740 0.000 0.000 0.223 218 N C -0.440 175.020 175.510 -0.083 0.000 1.310 218 N CA -0.159 52.872 53.050 -0.031 0.000 0.896 218 N CB 0.363 38.765 38.487 -0.142 0.000 1.097 218 N HN 0.680 nan 8.380 nan 0.000 0.507 219 E N 0.796 120.978 120.200 -0.030 0.000 2.283 219 E HA 0.435 4.785 4.350 0.000 0.000 0.258 219 E C -1.428 175.104 176.600 -0.113 0.000 0.893 219 E CA -0.435 55.920 56.400 -0.076 0.000 0.798 219 E CB 1.514 31.174 29.700 -0.065 0.000 1.242 219 E HN 0.142 nan 8.360 nan 0.000 0.414 220 I N 3.572 124.043 120.570 -0.166 0.000 2.410 220 I HA 0.308 4.478 4.170 0.000 0.000 0.286 220 I C -0.659 175.278 176.117 -0.302 0.000 1.009 220 I CA -0.529 60.590 61.300 -0.302 0.000 1.111 220 I CB 2.152 40.010 38.000 -0.236 0.000 1.262 220 I HN 0.376 nan 8.210 nan 0.000 0.443 221 T N 5.456 119.778 114.554 -0.387 0.000 2.815 221 T HA 0.359 4.709 4.350 0.000 0.000 0.289 221 T C -0.097 174.423 174.700 -0.300 0.000 1.000 221 T CA -0.479 61.448 62.100 -0.288 0.000 0.958 221 T CB 1.668 70.388 68.868 -0.246 0.000 0.944 221 T HN 0.130 nan 8.240 nan 0.000 0.442 222 V N 5.912 125.698 119.914 -0.214 0.000 2.488 222 V HA 0.453 4.574 4.120 0.000 0.000 0.277 222 V C 0.421 176.441 176.094 -0.123 0.000 1.046 222 V CA -0.478 61.719 62.300 -0.171 0.000 0.986 222 V CB -0.010 31.737 31.823 -0.126 0.000 0.989 222 V HN 0.814 nan 8.190 nan 0.000 0.475 223 I N 1.382 121.889 120.570 -0.104 0.000 2.785 223 I HA 0.653 4.823 4.170 0.000 0.000 0.302 223 I C 0.032 176.133 176.117 -0.027 0.000 1.069 223 I CA -0.825 60.442 61.300 -0.055 0.000 1.045 223 I CB 2.485 40.463 38.000 -0.035 0.000 1.236 223 I HN 0.550 nan 8.210 nan 0.000 0.429 224 D N 2.851 123.245 120.400 -0.009 0.000 2.427 224 D HA 0.171 4.811 4.640 0.000 0.000 0.224 224 D C -0.182 176.126 176.300 0.013 0.000 1.157 224 D CA -0.176 53.823 54.000 -0.001 0.000 0.828 224 D CB 0.068 40.866 40.800 -0.004 0.000 0.974 224 D HN 0.799 nan 8.370 nan 0.000 0.498 225 K N -1.454 118.962 120.400 0.027 0.000 2.499 225 K HA 0.434 4.754 4.320 0.000 0.000 0.277 225 K C -0.792 175.847 176.600 0.066 0.000 1.025 225 K CA -1.007 55.305 56.287 0.041 0.000 0.900 225 K CB 1.554 34.080 32.500 0.042 0.000 1.494 225 K HN -0.126 nan 8.250 nan 0.000 0.442 226 E N 1.057 121.298 120.200 0.069 0.000 2.316 226 E HA 0.082 4.432 4.350 0.000 0.000 0.275 226 E C -1.143 175.543 176.600 0.143 0.000 1.029 226 E CA -0.670 55.788 56.400 0.097 0.000 0.871 226 E CB 0.467 30.208 29.700 0.069 0.000 1.022 226 E HN 0.415 nan 8.360 nan 0.000 0.418 227 F N 4.634 124.596 119.950 0.020 0.000 2.538 227 F HA 0.061 4.588 4.527 0.000 0.000 0.371 227 F C 0.472 176.291 175.800 0.031 0.000 1.087 227 F CA -0.424 57.588 58.000 0.020 0.000 1.250 227 F CB 0.732 39.744 39.000 0.021 0.000 1.110 227 F HN 0.483 nan 8.300 nan 0.000 0.570 228 D N 2.629 122.663 120.400 -0.610 0.000 2.501 228 D HA 0.196 4.836 4.640 0.000 0.000 0.224 228 D C 0.719 176.612 176.300 -0.680 0.000 1.202 228 D CA -0.250 53.461 54.000 -0.482 0.000 0.829 228 D CB -0.499 40.170 40.800 -0.218 0.000 1.023 228 D HN 0.621 nan 8.370 nan 0.000 0.499 229 G N 0.203 108.110 108.800 -1.489 0.000 2.559 229 G HA2 0.098 4.058 3.960 0.000 0.000 0.235 229 G HA3 0.098 4.058 3.960 0.000 0.000 0.235 229 G C 0.449 175.184 174.900 -0.274 0.000 1.266 229 G CA -0.595 44.026 45.100 -0.797 0.000 0.847 229 G HN 0.146 nan 8.290 nan 0.000 0.583 230 F N 0.456 120.272 119.950 -0.223 0.000 2.154 230 F HA -0.145 4.382 4.527 0.000 0.000 0.301 230 F C 1.848 177.495 175.800 -0.254 0.000 1.087 230 F CA 1.563 59.389 58.000 -0.290 0.000 1.274 230 F CB -0.059 38.677 39.000 -0.441 0.000 1.009 230 F HN 0.538 nan 8.300 nan 0.000 0.485 231 W N -0.757 120.526 121.300 -0.028 0.000 3.180 231 W HA 0.002 4.662 4.660 0.000 0.000 0.254 231 W C 1.760 178.234 176.519 -0.075 0.000 1.318 231 W CA -0.111 57.187 57.345 -0.078 0.000 1.608 231 W CB -0.105 29.336 29.460 -0.032 0.000 1.124 231 W HN -0.005 nan 8.180 nan 0.000 0.694 232 M N -0.891 118.750 119.600 0.068 0.000 2.800 232 M HA 0.084 4.564 4.480 0.000 0.000 0.257 232 M C 2.029 178.313 176.300 -0.026 0.000 1.309 232 M CA 0.978 56.323 55.300 0.076 0.000 1.202 232 M CB -0.948 31.753 32.600 0.168 0.000 1.273 232 M HN -0.086 nan 8.290 nan 0.000 0.528 233 K N -0.358 119.958 120.400 -0.140 0.000 2.116 233 K HA -0.033 4.287 4.320 0.000 0.000 0.203 233 K C 1.312 177.802 176.600 -0.184 0.000 1.052 233 K CA 1.456 57.658 56.287 -0.142 0.000 0.952 233 K CB 0.443 32.844 32.500 -0.165 0.000 0.729 233 K HN 0.214 nan 8.250 nan 0.000 0.446 234 T N -0.108 114.226 114.554 -0.368 0.000 3.098 234 T HA 0.281 4.631 4.350 0.000 0.000 0.246 234 T C 0.349 174.758 174.700 -0.484 0.000 0.983 234 T CA 0.161 61.997 62.100 -0.441 0.000 1.094 234 T CB 0.396 68.931 68.868 -0.555 0.000 1.035 234 T HN 0.234 nan 8.240 nan 0.000 0.456 235 A N 0.231 122.620 122.820 -0.718 0.000 2.287 235 A HA 0.566 4.886 4.320 0.000 0.000 0.273 235 A C -0.384 177.166 177.584 -0.057 0.000 1.091 235 A CA -0.356 51.429 52.037 -0.419 0.000 0.817 235 A CB -0.422 18.336 19.000 -0.403 0.000 1.069 235 A HN 0.537 nan 8.150 nan 0.000 0.492 236 Y N -1.625 118.737 120.300 0.103 0.000 3.689 236 Y HA -0.168 4.382 4.550 0.000 0.000 0.221 236 Y C 0.685 176.591 175.900 0.010 0.000 1.247 236 Y CA 0.917 59.007 58.100 -0.016 0.000 1.671 236 Y CB -1.591 36.804 38.460 -0.107 0.000 1.521 236 Y HN 0.611 nan 8.280 nan 0.000 0.632 237 R N 1.319 121.940 120.500 0.202 0.000 2.407 237 R HA 0.752 5.092 4.340 0.000 0.000 0.303 237 R C 0.310 176.729 176.300 0.198 0.000 0.981 237 R CA -0.717 55.469 56.100 0.144 0.000 0.905 237 R CB 1.519 31.855 30.300 0.060 0.000 1.099 237 R HN 0.466 nan 8.270 nan 0.000 0.459 238 I N -0.765 119.889 120.570 0.141 0.000 2.740 238 I HA 0.555 4.725 4.170 0.000 0.000 0.303 238 I C -2.541 173.621 176.117 0.075 0.000 1.044 238 I CA -3.283 58.093 61.300 0.127 0.000 1.064 238 I CB 2.206 40.279 38.000 0.123 0.000 1.249 238 I HN 0.203 nan 8.210 nan 0.000 0.433 239 P HA -0.018 nan 4.420 nan 0.000 0.264 239 P C -0.843 176.488 177.300 0.050 0.000 1.183 239 P CA 0.286 63.414 63.100 0.046 0.000 0.763 239 P CB 0.297 32.024 31.700 0.044 0.000 0.807 240 D N 3.251 123.678 120.400 0.045 0.000 2.713 240 D HA 0.075 4.715 4.640 0.000 0.000 0.229 240 D C -0.362 175.960 176.300 0.037 0.000 1.136 240 D CA -0.122 53.904 54.000 0.043 0.000 1.010 240 D CB -1.096 39.728 40.800 0.040 0.000 1.084 240 D HN 0.301 nan 8.370 nan 0.000 0.495 241 N N -0.985 117.738 118.700 0.038 0.000 2.934 241 N HA 0.375 5.115 4.740 0.000 0.000 0.253 241 N C 0.556 176.085 175.510 0.030 0.000 1.466 241 N CA -0.410 52.659 53.050 0.031 0.000 0.858 241 N CB 0.651 39.157 38.487 0.032 0.000 1.459 241 N HN -0.130 nan 8.380 nan 0.000 0.532 242 A N -0.190 122.644 122.820 0.022 0.000 1.902 242 A HA -0.117 4.203 4.320 0.000 0.000 0.217 242 A C 2.051 179.648 177.584 0.022 0.000 1.181 242 A CA 2.062 54.109 52.037 0.016 0.000 0.623 242 A CB -1.355 17.648 19.000 0.005 0.000 0.818 242 A HN 1.094 nan 8.150 nan 0.000 0.443 243 C N -2.720 116.596 119.300 0.027 0.000 2.562 243 C HA 0.580 5.040 4.460 0.000 0.000 0.266 243 C C 1.604 176.622 174.990 0.046 0.000 1.382 243 C CA -0.332 58.706 59.018 0.034 0.000 1.742 243 C CB -1.427 26.334 27.740 0.035 0.000 1.812 243 C HN 1.947 nan 8.230 nan 0.000 0.559 244 A N -0.080 122.769 122.820 0.048 0.000 2.560 244 A HA -0.091 4.230 4.320 0.000 0.000 0.299 244 A C 0.412 178.025 177.584 0.047 0.000 1.484 244 A CA 0.986 53.055 52.037 0.053 0.000 0.749 244 A CB -2.688 16.352 19.000 0.066 0.000 1.072 244 A HN 2.215 nan 8.150 nan 0.000 0.426 245 C N -1.462 117.871 119.300 0.056 0.000 3.173 245 C HA 0.995 5.455 4.460 0.000 0.000 0.310 245 C C -0.087 174.968 174.990 0.108 0.000 1.306 245 C CA 0.350 59.415 59.018 0.078 0.000 1.426 245 C CB 1.442 29.236 27.740 0.090 0.000 1.800 245 C HN 2.004 nan 8.230 nan 0.000 0.470 246 T N -1.751 112.915 114.554 0.188 0.000 2.865 246 T HA 0.561 4.911 4.350 0.000 0.000 0.294 246 T C -0.749 174.095 174.700 0.240 0.000 1.119 246 T CA -0.328 61.894 62.100 0.204 0.000 1.007 246 T CB 1.525 70.534 68.868 0.235 0.000 1.225 246 T HN 1.134 nan 8.240 nan 0.000 0.515 247 E N 1.609 121.882 120.200 0.122 0.000 2.415 247 E HA 0.187 4.537 4.350 0.000 0.000 0.263 247 E C -2.244 174.284 176.600 -0.120 0.000 0.995 247 E CA -1.736 54.672 56.400 0.012 0.000 0.915 247 E CB 0.142 29.829 29.700 -0.021 0.000 0.951 247 E HN 0.283 nan 8.360 nan 0.000 0.449 248 P HA -0.037 nan 4.420 nan 0.000 0.260 248 P C 0.279 177.030 177.300 -0.916 0.000 1.172 248 P CA 1.346 63.756 63.100 -1.151 0.000 0.760 248 P CB 0.468 31.656 31.700 -0.854 0.000 0.773 249 G N 2.188 110.249 108.800 -1.231 0.000 2.195 249 G HA2 -0.229 3.731 3.960 0.000 0.000 0.246 249 G HA3 -0.229 3.731 3.960 0.000 0.000 0.246 249 G C 0.058 174.905 174.900 -0.089 0.000 0.984 249 G CA -0.245 44.603 45.100 -0.419 0.000 0.633 249 G HN 0.530 nan 8.290 nan 0.000 0.525 250 K N 0.899 121.295 120.400 -0.006 0.000 2.182 250 K HA 0.698 5.018 4.320 0.000 0.000 0.262 250 K C 0.408 177.137 176.600 0.215 0.000 0.957 250 K CA 0.025 56.371 56.287 0.098 0.000 0.842 250 K CB 1.908 34.437 32.500 0.048 0.000 1.099 250 K HN 0.446 nan 8.250 nan 0.000 0.438 251 A N 4.370 127.269 122.820 0.133 0.000 2.388 251 A HA 0.336 4.657 4.320 0.000 0.000 0.257 251 A C -1.981 175.651 177.584 0.079 0.000 1.095 251 A CA -1.102 50.996 52.037 0.102 0.000 0.791 251 A CB -0.356 18.681 19.000 0.061 0.000 1.029 251 A HN 0.471 nan 8.150 nan 0.000 0.489 252 P HA 0.130 nan 4.420 nan 0.000 0.272 252 P C 0.787 178.108 177.300 0.036 0.000 1.223 252 P CA 0.179 63.309 63.100 0.050 0.000 0.784 252 P CB 0.719 32.442 31.700 0.038 0.000 0.923 253 T N -1.470 113.103 114.554 0.033 0.000 2.978 253 T HA 0.295 4.645 4.350 0.000 0.000 0.262 253 T C 0.763 175.476 174.700 0.022 0.000 1.063 253 T CA 0.496 62.611 62.100 0.025 0.000 1.140 253 T CB -0.130 68.752 68.868 0.023 0.000 0.886 253 T HN 0.635 nan 8.240 nan 0.000 0.470 254 A N 1.173 124.008 122.820 0.025 0.000 2.475 254 A HA 0.730 5.050 4.320 0.000 0.000 0.301 254 A C -0.098 177.504 177.584 0.029 0.000 1.059 254 A CA -0.631 51.421 52.037 0.024 0.000 0.710 254 A CB 1.714 20.728 19.000 0.024 0.000 1.288 254 A HN 0.541 nan 8.150 nan 0.000 0.408 255 T N -1.008 113.564 114.554 0.030 0.000 2.901 255 T HA 0.825 5.175 4.350 0.000 0.000 0.293 255 T C -0.284 174.445 174.700 0.047 0.000 1.084 255 T CA -0.352 61.772 62.100 0.039 0.000 1.008 255 T CB 1.142 70.031 68.868 0.034 0.000 1.170 255 T HN 1.467 nan 8.240 nan 0.000 0.509 256 I N -2.570 118.039 120.570 0.064 0.000 3.074 256 I HA 0.737 4.907 4.170 0.000 0.000 0.310 256 I C -3.161 173.021 176.117 0.109 0.000 1.153 256 I CA -3.528 57.820 61.300 0.080 0.000 0.993 256 I CB 1.991 40.039 38.000 0.081 0.000 1.237 256 I HN 0.324 nan 8.210 nan 0.000 0.443 257 P HA 0.163 nan 4.420 nan 0.000 0.266 257 P C -0.041 177.389 177.300 0.216 0.000 1.195 257 P CA 0.128 63.347 63.100 0.199 0.000 0.768 257 P CB 0.527 32.393 31.700 0.276 0.000 0.838 258 I N 2.935 123.626 120.570 0.200 0.000 2.948 258 I HA -0.105 4.065 4.170 0.000 0.000 0.290 258 I C 1.203 177.535 176.117 0.359 0.000 1.226 258 I CA 0.822 62.229 61.300 0.178 0.000 1.413 258 I CB 0.280 38.270 38.000 -0.017 0.000 1.352 258 I HN 0.573 nan 8.210 nan 0.000 0.597 259 N N 5.614 124.474 118.700 0.268 0.000 2.428 259 N HA 0.206 4.946 4.740 0.000 0.000 0.128 259 N C -0.677 174.606 175.510 -0.378 0.000 1.854 259 N CA -0.778 52.291 53.050 0.031 0.000 1.300 259 N CB 0.466 38.937 38.487 -0.028 0.000 1.176 259 N HN 0.397 nan 8.380 nan 0.000 0.407 260 R N 0.052 120.185 120.500 -0.611 0.000 2.641 260 R HA 0.293 4.633 4.340 0.000 0.000 0.269 260 R C -0.312 175.957 176.300 -0.051 0.000 1.074 260 R CA -0.539 55.224 56.100 -0.561 0.000 1.133 260 R CB 0.336 30.460 30.300 -0.293 0.000 1.029 260 R HN 0.271 nan 8.270 nan 0.000 0.488 261 F N 1.958 121.774 119.950 -0.223 0.000 2.628 261 F HA -0.083 4.444 4.527 0.000 0.000 0.362 261 F C 1.131 176.958 175.800 0.044 0.000 1.148 261 F CA -0.361 57.495 58.000 -0.241 0.000 1.352 261 F CB -0.159 38.801 39.000 -0.067 0.000 1.081 261 F HN 0.549 nan 8.300 nan 0.000 0.605 262 D N 0.167 120.753 120.400 0.310 0.000 2.466 262 D HA 0.373 5.013 4.640 0.000 0.000 0.262 262 D C -0.600 175.706 176.300 0.009 0.000 1.177 262 D CA -0.586 53.505 54.000 0.152 0.000 1.035 262 D CB 0.325 41.203 40.800 0.129 0.000 1.105 262 D HN 0.141 nan 8.370 nan 0.000 0.551 263 V N 0.334 120.213 119.914 -0.058 0.000 2.555 263 V HA 0.303 4.423 4.120 0.000 0.000 0.286 263 V C 0.651 176.559 176.094 -0.311 0.000 1.044 263 V CA -0.125 62.076 62.300 -0.164 0.000 1.026 263 V CB 0.062 31.818 31.823 -0.113 0.000 0.981 263 V HN 0.390 nan 8.190 nan 0.000 0.480 264 R N 2.825 123.000 120.500 -0.542 0.000 2.795 264 R HA 0.778 5.118 4.340 0.000 0.000 0.275 264 R C -0.880 175.123 176.300 -0.495 0.000 0.981 264 R CA -0.552 55.181 56.100 -0.612 0.000 0.917 264 R CB 2.426 32.235 30.300 -0.819 0.000 1.202 264 R HN 0.838 nan 8.270 nan 0.000 0.469 265 S N 0.932 116.311 115.700 -0.536 0.000 2.550 265 S HA 0.743 5.213 4.470 0.000 0.000 0.270 265 S C -1.244 173.055 174.600 -0.502 0.000 1.145 265 S CA -0.822 57.217 58.200 -0.267 0.000 0.852 265 S CB 1.421 64.550 63.200 -0.119 0.000 1.119 265 S HN 0.386 nan 8.310 nan 0.000 0.465 266 F N 0.378 120.455 119.950 0.211 0.000 2.601 266 F HA 0.570 5.097 4.527 0.000 0.000 0.309 266 F C -0.357 175.668 175.800 0.374 0.000 1.089 266 F CA -1.011 57.128 58.000 0.232 0.000 0.940 266 F CB 1.667 40.804 39.000 0.229 0.000 1.273 266 F HN 0.545 nan 8.300 nan 0.000 0.450 267 I N 1.812 122.701 120.570 0.532 0.000 2.352 267 I HA 0.174 4.344 4.170 0.000 0.000 0.290 267 I C 0.980 177.297 176.117 0.332 0.000 1.036 267 I CA -0.019 61.525 61.300 0.407 0.000 1.336 267 I CB 1.453 39.672 38.000 0.365 0.000 1.407 267 I HN 0.851 nan 8.210 nan 0.000 0.497 268 T N 0.412 115.028 114.554 0.103 0.000 3.037 268 T HA -0.037 4.313 4.350 0.000 0.000 0.252 268 T C 1.254 175.987 174.700 0.056 0.000 1.073 268 T CA 0.157 62.300 62.100 0.073 0.000 1.091 268 T CB -0.111 68.653 68.868 -0.174 0.000 0.935 268 T HN 0.652 nan 8.240 nan 0.000 0.488 269 N N 2.171 120.877 118.700 0.009 0.000 2.336 269 N HA 0.068 4.809 4.740 0.000 0.000 0.189 269 N C 0.254 175.796 175.510 0.053 0.000 1.113 269 N CA 0.168 53.221 53.050 0.005 0.000 0.858 269 N CB 0.216 38.679 38.487 -0.041 0.000 0.970 269 N HN 0.545 nan 8.380 nan 0.000 0.471 270 V N -3.524 116.451 119.914 0.101 0.000 3.007 270 V HA 0.671 4.791 4.120 0.000 0.000 0.311 270 V C -0.650 175.520 176.094 0.127 0.000 1.120 270 V CA -1.077 61.282 62.300 0.099 0.000 0.980 270 V CB 2.095 33.965 31.823 0.077 0.000 1.033 270 V HN -0.005 nan 8.190 nan 0.000 0.429 271 E N 1.071 121.327 120.200 0.093 0.000 2.423 271 E HA 0.342 4.692 4.350 0.000 0.000 0.269 271 E C -0.792 175.831 176.600 0.038 0.000 0.948 271 E CA -1.081 55.358 56.400 0.066 0.000 0.802 271 E CB 1.704 31.453 29.700 0.082 0.000 1.339 271 E HN 0.887 nan 8.360 nan 0.000 0.445 272 N N 0.433 119.143 118.700 0.016 0.000 2.292 272 N HA -0.143 4.597 4.740 0.000 0.000 0.258 272 N C 0.617 176.140 175.510 0.022 0.000 1.261 272 N CA 1.741 54.799 53.050 0.014 0.000 0.845 272 N CB 0.409 38.900 38.487 0.006 0.000 1.064 272 N HN 0.774 nan 8.380 nan 0.000 0.471 273 G N 1.636 110.449 108.800 0.022 0.000 2.162 273 G HA2 -0.275 3.685 3.960 0.000 0.000 0.260 273 G HA3 -0.275 3.685 3.960 0.000 0.000 0.260 273 G C 0.308 175.224 174.900 0.026 0.000 0.976 273 G CA 0.502 45.615 45.100 0.022 0.000 0.655 273 G HN 1.031 nan 8.290 nan 0.000 0.533 274 A N 0.201 123.041 122.820 0.033 0.000 2.520 274 A HA 0.583 4.903 4.320 0.000 0.000 0.235 274 A C 1.051 178.656 177.584 0.034 0.000 1.065 274 A CA 1.081 53.139 52.037 0.035 0.000 0.764 274 A CB 0.230 19.256 19.000 0.042 0.000 1.002 274 A HN 1.993 nan 8.150 nan 0.000 0.502 275 S N 0.749 116.467 115.700 0.029 0.000 2.525 275 S HA 0.637 5.107 4.470 0.000 0.000 0.278 275 S C -0.107 174.510 174.600 0.028 0.000 1.234 275 S CA 0.010 58.227 58.200 0.028 0.000 1.058 275 S CB 0.922 64.135 63.200 0.022 0.000 0.983 275 S HN 1.965 nan 8.310 nan 0.000 0.495 276 V N -0.152 119.780 119.914 0.030 0.000 3.040 276 V HA 0.675 4.795 4.120 0.000 0.000 0.312 276 V C -0.604 175.503 176.094 0.021 0.000 1.115 276 V CA -1.314 61.000 62.300 0.023 0.000 0.998 276 V CB 1.664 33.499 31.823 0.021 0.000 1.042 276 V HN 1.045 nan 8.190 nan 0.000 0.433 277 K N 2.334 122.742 120.400 0.014 0.000 2.276 277 K HA 0.707 5.027 4.320 0.000 0.000 0.285 277 K C 0.341 176.946 176.600 0.009 0.000 1.062 277 K CA 0.072 56.367 56.287 0.013 0.000 0.918 277 K CB 1.035 33.541 32.500 0.009 0.000 1.055 277 K HN 1.311 nan 8.250 nan 0.000 0.477 278 A N 3.544 126.374 122.820 0.016 0.000 2.565 278 A HA 0.418 4.738 4.320 0.000 0.000 0.237 278 A C 0.789 178.374 177.584 0.002 0.000 1.053 278 A CA 1.016 53.062 52.037 0.013 0.000 0.755 278 A CB -0.465 18.554 19.000 0.032 0.000 0.980 278 A HN 1.097 nan 8.150 nan 0.000 0.506 279 G N 1.270 110.063 108.800 -0.012 0.000 2.255 279 G HA2 0.074 4.034 3.960 0.000 0.000 0.216 279 G HA3 0.074 4.034 3.960 0.000 0.000 0.216 279 G C -0.899 173.987 174.900 -0.023 0.000 1.307 279 G CA -0.396 44.697 45.100 -0.012 0.000 1.162 279 G HN 0.799 nan 8.290 nan 0.000 0.494 280 E N 0.654 120.847 120.200 -0.013 0.000 2.166 280 E HA 0.432 4.782 4.350 0.000 0.000 0.279 280 E C -0.155 176.440 176.600 -0.009 0.000 1.095 280 E CA -0.040 56.353 56.400 -0.011 0.000 0.888 280 E CB 1.480 31.179 29.700 -0.000 0.000 1.041 280 E HN 0.491 nan 8.360 nan 0.000 0.414 281 V N 6.329 126.234 119.914 -0.015 0.000 2.370 281 V HA 0.246 4.367 4.120 0.000 0.000 0.283 281 V C -2.212 173.893 176.094 0.017 0.000 1.023 281 V CA -2.098 60.199 62.300 -0.005 0.000 0.857 281 V CB 1.577 33.386 31.823 -0.023 0.000 0.985 281 V HN 0.444 nan 8.190 nan 0.000 0.443 282 P HA 0.436 nan 4.420 nan 0.000 0.282 282 P C -0.944 176.382 177.300 0.043 0.000 1.262 282 P CA -0.113 63.008 63.100 0.035 0.000 0.773 282 P CB 0.705 32.416 31.700 0.019 0.000 0.879 283 L N 4.138 125.412 121.223 0.085 0.000 2.354 283 L HA 0.731 5.071 4.340 0.000 0.000 0.269 283 L C 0.627 177.481 176.870 -0.028 0.000 1.005 283 L CA -0.861 54.037 54.840 0.097 0.000 0.819 283 L CB 2.253 44.472 42.059 0.266 0.000 1.311 283 L HN 0.415 nan 8.230 nan 0.000 0.423 284 R N 0.753 121.053 120.500 -0.333 0.000 2.764 284 R HA 0.953 5.293 4.340 0.000 0.000 0.270 284 R C -0.782 174.799 176.300 -1.198 0.000 1.014 284 R CA -0.711 54.922 56.100 -0.778 0.000 0.904 284 R CB 2.286 32.350 30.300 -0.393 0.000 1.236 284 R HN 0.710 nan 8.270 nan 0.000 0.466 285 G N 0.806 108.593 108.800 -1.690 0.000 2.435 285 G HA2 0.455 4.415 3.960 0.000 0.000 0.296 285 G HA3 0.455 4.415 3.960 0.000 0.000 0.296 285 G C -1.406 172.980 174.900 -0.857 0.000 1.240 285 G CA -0.516 43.959 45.100 -1.043 0.000 0.872 285 G HN 0.847 nan 8.290 nan 0.000 0.480 286 I N -2.906 117.554 120.570 -0.183 0.000 3.074 286 I HA 0.963 5.133 4.170 0.000 0.000 0.310 286 I C -0.384 175.978 176.117 0.408 0.000 1.153 286 I CA -1.422 59.911 61.300 0.056 0.000 0.993 286 I CB 2.169 40.018 38.000 -0.253 0.000 1.237 286 I HN 1.300 nan 8.210 nan 0.000 0.443 287 A N 2.657 125.720 122.820 0.405 0.000 2.594 287 A HA 0.936 5.256 4.320 0.000 0.000 0.295 287 A C -1.295 176.564 177.584 0.458 0.000 1.071 287 A CA -0.529 51.703 52.037 0.324 0.000 0.685 287 A CB 1.675 20.807 19.000 0.219 0.000 1.285 287 A HN 1.184 nan 8.150 nan 0.000 0.405 288 F N -0.128 119.951 119.950 0.215 0.000 2.741 288 F HA 0.866 5.393 4.527 0.000 0.000 0.313 288 F C -0.982 174.927 175.800 0.181 0.000 1.153 288 F CA -0.453 57.693 58.000 0.244 0.000 0.931 288 F CB 1.288 40.500 39.000 0.354 0.000 1.335 288 F HN 0.764 nan 8.300 nan 0.000 0.460 289 D N -0.338 120.320 120.400 0.429 0.000 3.057 289 D HA 0.296 4.936 4.640 0.000 0.000 0.328 289 D C 0.395 177.042 176.300 0.579 0.000 1.317 289 D CA -0.117 54.086 54.000 0.338 0.000 0.973 289 D CB 0.827 41.766 40.800 0.231 0.000 1.424 289 D HN 0.903 nan 8.370 nan 0.000 0.569 290 G N -1.872 107.210 108.800 0.470 0.000 3.124 290 G HA2 0.398 4.358 3.960 0.000 0.000 0.212 290 G HA3 0.398 4.358 3.960 0.000 0.000 0.212 290 G C 1.053 176.061 174.900 0.180 0.000 1.181 290 G CA 0.438 45.760 45.100 0.369 0.000 0.803 290 G HN 1.335 nan 8.290 nan 0.000 0.529 291 G N -1.304 107.548 108.800 0.087 0.000 2.154 291 G HA2 -0.251 3.709 3.960 0.000 0.000 0.186 291 G HA3 -0.251 3.709 3.960 0.000 0.000 0.186 291 G C 0.602 175.210 174.900 -0.487 0.000 1.000 291 G CA 0.217 45.084 45.100 -0.388 0.000 0.664 291 G HN 0.372 nan 8.290 nan 0.000 0.513 292 Y N 0.735 121.019 120.300 -0.027 0.000 2.500 292 Y HA 0.432 4.983 4.550 0.000 0.000 0.270 292 Y C 1.793 177.675 175.900 -0.030 0.000 1.134 292 Y CA 0.990 59.074 58.100 -0.028 0.000 1.293 292 Y CB 0.719 39.179 38.460 -0.001 0.000 1.063 292 Y HN 1.184 nan 8.280 nan 0.000 0.534 293 G N 1.019 109.870 108.800 0.086 0.000 3.225 293 G HA2 -0.133 3.827 3.960 0.000 0.000 0.686 293 G HA3 -0.133 3.827 3.960 0.000 0.000 0.686 293 G C -0.937 174.015 174.900 0.087 0.000 1.105 293 G CA -1.142 43.998 45.100 0.066 0.000 0.831 293 G HN -0.028 nan 8.290 nan 0.000 0.578 294 I N 2.960 123.583 120.570 0.088 0.000 2.452 294 I HA 0.197 4.367 4.170 0.000 0.000 0.287 294 I C 1.676 177.818 176.117 0.042 0.000 1.079 294 I CA 0.304 61.646 61.300 0.070 0.000 1.387 294 I CB 0.516 38.575 38.000 0.098 0.000 1.404 294 I HN 0.599 nan 8.210 nan 0.000 0.522 295 T N 5.741 120.301 114.554 0.011 0.000 2.939 295 T HA 0.018 4.369 4.350 0.000 0.000 0.254 295 T C 0.524 175.212 174.700 -0.020 0.000 1.041 295 T CA 0.635 62.732 62.100 -0.004 0.000 1.142 295 T CB 0.227 69.083 68.868 -0.019 0.000 0.874 295 T HN 0.762 nan 8.240 nan 0.000 0.452 296 Q N -0.636 119.134 119.800 -0.050 0.000 2.522 296 Q HA 0.654 4.994 4.340 0.000 0.000 0.285 296 Q C -2.073 173.844 176.000 -0.139 0.000 0.982 296 Q CA -1.005 54.751 55.803 -0.079 0.000 0.805 296 Q CB 1.757 30.440 28.738 -0.093 0.000 1.457 296 Q HN -0.026 nan 8.270 nan 0.000 0.394 297 V N 1.498 121.297 119.914 -0.192 0.000 2.483 297 V HA 0.664 4.784 4.120 0.000 0.000 0.297 297 V C -0.829 175.064 176.094 -0.335 0.000 1.027 297 V CA -0.522 61.565 62.300 -0.354 0.000 0.855 297 V CB 1.856 33.311 31.823 -0.612 0.000 0.995 297 V HN 0.851 nan 8.190 nan 0.000 0.424 298 S N 3.343 118.861 115.700 -0.303 0.000 2.549 298 S HA 0.813 5.283 4.470 0.000 0.000 0.297 298 S C -0.453 174.173 174.600 0.044 0.000 1.115 298 S CA -0.595 57.532 58.200 -0.123 0.000 1.059 298 S CB 1.991 65.068 63.200 -0.205 0.000 1.046 298 S HN 0.481 nan 8.310 nan 0.000 0.506 299 V N 1.763 121.775 119.914 0.163 0.000 2.735 299 V HA 0.741 4.861 4.120 0.000 0.000 0.310 299 V C -0.217 175.898 176.094 0.036 0.000 1.061 299 V CA -0.635 61.714 62.300 0.081 0.000 0.913 299 V CB 2.018 33.793 31.823 -0.080 0.000 1.005 299 V HN 0.800 nan 8.190 nan 0.000 0.428 300 S N 2.035 117.606 115.700 -0.216 0.000 2.526 300 S HA 0.788 5.258 4.470 0.000 0.000 0.293 300 S C 0.286 174.713 174.600 -0.287 0.000 1.092 300 S CA 0.285 58.171 58.200 -0.522 0.000 0.980 300 S CB 1.971 64.399 63.200 -1.287 0.000 1.048 300 S HN 1.129 nan 8.310 nan 0.000 0.483 301 A N 2.581 125.262 122.820 -0.232 0.000 2.545 301 A HA 0.345 4.665 4.320 0.000 0.000 0.263 301 A C 0.001 177.565 177.584 -0.033 0.000 1.202 301 A CA 0.027 51.991 52.037 -0.122 0.000 0.959 301 A CB 0.010 18.911 19.000 -0.164 0.000 1.124 301 A HN 0.783 nan 8.150 nan 0.000 0.543 302 D N -1.994 118.325 120.400 -0.135 0.000 2.895 302 D HA 0.438 5.079 4.640 0.000 0.000 0.350 302 D C 0.433 176.638 176.300 -0.159 0.000 1.389 302 D CA 0.039 53.983 54.000 -0.093 0.000 0.812 302 D CB -0.305 40.444 40.800 -0.085 0.000 1.164 302 D HN 0.812 nan 8.370 nan 0.000 0.455 303 A N 0.006 122.725 122.820 -0.169 0.000 2.783 303 A HA 0.120 4.441 4.320 0.000 0.000 0.292 303 A C 1.700 179.158 177.584 -0.210 0.000 1.495 303 A CA 1.313 53.256 52.037 -0.157 0.000 0.787 303 A CB -2.029 16.920 19.000 -0.085 0.000 1.017 303 A HN 1.726 nan 8.150 nan 0.000 0.516 304 G N -1.968 106.566 108.800 -0.444 0.000 2.141 304 G HA2 -0.297 3.663 3.960 0.000 0.000 0.242 304 G HA3 -0.297 3.663 3.960 0.000 0.000 0.242 304 G C 0.716 175.431 174.900 -0.309 0.000 0.982 304 G CA 1.120 45.902 45.100 -0.530 0.000 0.662 304 G HN 0.897 nan 8.290 nan 0.000 0.527 305 K N 0.087 120.320 120.400 -0.277 0.000 2.155 305 K HA 0.130 4.450 4.320 0.000 0.000 0.203 305 K C 1.326 177.830 176.600 -0.160 0.000 1.052 305 K CA 1.449 57.650 56.287 -0.144 0.000 0.948 305 K CB -0.037 32.401 32.500 -0.102 0.000 0.728 305 K HN 0.812 nan 8.250 nan 0.000 0.448 306 S N -0.997 114.494 115.700 -0.348 0.000 2.579 306 S HA 0.534 5.004 4.470 0.000 0.000 0.272 306 S C -1.686 172.605 174.600 -0.515 0.000 1.141 306 S CA -1.133 56.920 58.200 -0.246 0.000 0.843 306 S CB 1.006 64.140 63.200 -0.110 0.000 1.122 306 S HN 0.215 nan 8.310 nan 0.000 0.468 307 W N 0.375 121.651 121.300 -0.040 0.000 2.915 307 W HA 0.646 5.306 4.660 0.000 0.000 0.337 307 W C -0.548 175.938 176.519 -0.054 0.000 1.102 307 W CA -0.445 56.866 57.345 -0.058 0.000 1.224 307 W CB 2.380 31.797 29.460 -0.071 0.000 1.416 307 W HN 0.671 nan 8.180 nan 0.000 0.503 308 T N 1.946 116.597 114.554 0.160 0.000 2.856 308 T HA 0.206 4.556 4.350 0.000 0.000 0.283 308 T C -0.666 174.074 174.700 0.067 0.000 1.008 308 T CA -0.750 61.399 62.100 0.080 0.000 0.997 308 T CB 1.077 69.966 68.868 0.034 0.000 0.992 308 T HN 0.257 nan 8.240 nan 0.000 0.454 309 N N 1.737 120.459 118.700 0.036 0.000 2.442 309 N HA 0.459 5.199 4.740 0.000 0.000 0.265 309 N C -0.127 175.384 175.510 0.003 0.000 1.138 309 N CA -0.293 52.757 53.050 0.000 0.000 0.956 309 N CB 0.535 39.024 38.487 0.002 0.000 1.067 309 N HN 0.788 nan 8.380 nan 0.000 0.474 310 A N 2.756 125.553 122.820 -0.038 0.000 2.332 310 A HA 0.379 4.699 4.320 0.000 0.000 0.258 310 A C 0.061 177.694 177.584 0.082 0.000 1.087 310 A CA -0.351 51.708 52.037 0.035 0.000 0.802 310 A CB 0.169 19.139 19.000 -0.049 0.000 1.042 310 A HN 0.657 nan 8.150 nan 0.000 0.489 311 T N 2.598 117.238 114.554 0.144 0.000 2.780 311 T HA 0.435 4.785 4.350 0.000 0.000 0.294 311 T C 0.066 174.875 174.700 0.181 0.000 0.949 311 T CA -0.003 62.173 62.100 0.127 0.000 1.074 311 T CB 0.093 69.026 68.868 0.108 0.000 0.910 311 T HN 0.398 nan 8.240 nan 0.000 0.501 312 L N 3.472 124.783 121.223 0.147 0.000 2.331 312 L HA 0.313 4.653 4.340 0.000 0.000 0.278 312 L C 0.554 177.507 176.870 0.137 0.000 1.106 312 L CA -0.988 53.956 54.840 0.175 0.000 0.824 312 L CB 0.444 42.583 42.059 0.133 0.000 1.142 312 L HN 0.533 nan 8.230 nan 0.000 0.443 313 D N 3.328 123.813 120.400 0.141 0.000 2.378 313 D HA 0.145 4.785 4.640 0.000 0.000 0.238 313 D C -2.094 174.260 176.300 0.090 0.000 1.180 313 D CA -0.966 53.093 54.000 0.098 0.000 0.895 313 D CB 0.237 41.088 40.800 0.085 0.000 1.192 313 D HN 0.260 nan 8.370 nan 0.000 0.438 314 P HA 0.142 nan 4.420 nan 0.000 0.265 314 P C 0.066 177.410 177.300 0.074 0.000 1.193 314 P CA 0.028 63.166 63.100 0.063 0.000 0.765 314 P CB 0.506 32.236 31.700 0.050 0.000 0.823 315 G N 1.685 110.529 108.800 0.073 0.000 2.572 315 G HA2 0.320 4.280 3.960 0.000 0.000 0.261 315 G HA3 0.320 4.280 3.960 0.000 0.000 0.261 315 G C 0.313 175.258 174.900 0.075 0.000 1.197 315 G CA -0.571 44.579 45.100 0.084 0.000 0.870 315 G HN 0.489 nan 8.290 nan 0.000 0.548 316 L N 0.555 121.830 121.223 0.088 0.000 2.766 316 L HA 0.425 4.765 4.340 0.000 0.000 0.242 316 L C 1.014 177.931 176.870 0.079 0.000 1.136 316 L CA 0.434 55.320 54.840 0.077 0.000 0.933 316 L CB -0.105 42.002 42.059 0.081 0.000 1.241 316 L HN 0.888 nan 8.230 nan 0.000 0.522 317 G N 0.819 109.665 108.800 0.077 0.000 2.326 317 G HA2 -0.090 3.871 3.960 0.000 0.000 0.478 317 G HA3 -0.090 3.871 3.960 0.000 0.000 0.478 317 G C 0.145 175.076 174.900 0.051 0.000 1.551 317 G CA -0.254 44.886 45.100 0.067 0.000 0.946 317 G HN 0.160 nan 8.290 nan 0.000 0.671 318 K N -0.648 119.719 120.400 -0.056 0.000 2.360 318 K HA -0.021 4.299 4.320 0.000 0.000 0.201 318 K C 1.145 177.642 176.600 -0.171 0.000 1.046 318 K CA 1.754 57.943 56.287 -0.165 0.000 0.945 318 K CB -0.042 32.250 32.500 -0.348 0.000 0.750 318 K HN 0.449 nan 8.250 nan 0.000 0.464 319 Y N 1.232 121.604 120.300 0.121 0.000 2.462 319 Y HA 0.224 4.774 4.550 0.000 0.000 0.261 319 Y C 1.130 177.140 175.900 0.183 0.000 1.146 319 Y CA -0.468 57.732 58.100 0.168 0.000 1.283 319 Y CB 0.383 38.930 38.460 0.146 0.000 1.090 319 Y HN 0.051 nan 8.280 nan 0.000 0.526 320 S N -0.255 115.606 115.700 0.269 0.000 2.632 320 S HA 0.273 4.743 4.470 0.000 0.000 0.267 320 S C -0.219 174.533 174.600 0.253 0.000 1.276 320 S CA -0.738 57.570 58.200 0.180 0.000 0.998 320 S CB 0.162 63.456 63.200 0.157 0.000 0.953 320 S HN 0.038 nan 8.310 nan 0.000 0.547 321 F N 2.138 122.184 119.950 0.161 0.000 2.607 321 F HA 0.270 4.797 4.527 0.000 0.000 0.374 321 F C 1.021 176.935 175.800 0.189 0.000 1.104 321 F CA 0.136 58.249 58.000 0.188 0.000 1.296 321 F CB 0.055 39.133 39.000 0.130 0.000 1.085 321 F HN 0.478 nan 8.300 nan 0.000 0.584 322 R N 1.706 122.464 120.500 0.430 0.000 2.295 322 R HA 0.551 4.891 4.340 0.000 0.000 0.324 322 R C -0.022 176.442 176.300 0.274 0.000 0.968 322 R CA -0.367 55.912 56.100 0.299 0.000 0.837 322 R CB 0.903 31.365 30.300 0.270 0.000 1.133 322 R HN 0.753 nan 8.270 nan 0.000 0.450 323 G N 3.921 112.833 108.800 0.187 0.000 2.503 323 G HA2 0.388 4.348 3.960 0.000 0.000 0.257 323 G HA3 0.388 4.348 3.960 0.000 0.000 0.257 323 G C -0.950 174.056 174.900 0.178 0.000 1.214 323 G CA -0.547 44.600 45.100 0.078 0.000 0.839 323 G HN 0.671 nan 8.290 nan 0.000 0.559 324 W N -0.164 121.171 121.300 0.059 0.000 3.075 324 W HA 0.766 5.426 4.660 0.000 0.000 0.334 324 W C -1.324 175.222 176.519 0.044 0.000 1.243 324 W CA -1.161 56.214 57.345 0.050 0.000 1.170 324 W CB 1.348 30.837 29.460 0.048 0.000 1.452 324 W HN 0.375 nan 8.180 nan 0.000 0.572 325 K N 1.125 121.789 120.400 0.441 0.000 2.498 325 K HA 0.741 5.062 4.320 0.000 0.000 0.254 325 K C -1.210 175.626 176.600 0.394 0.000 0.933 325 K CA -0.649 55.808 56.287 0.284 0.000 0.806 325 K CB 2.723 35.292 32.500 0.115 0.000 1.301 325 K HN 0.645 nan 8.250 nan 0.000 0.432 326 A N 1.347 124.377 122.820 0.349 0.000 2.574 326 A HA 0.660 4.980 4.320 0.000 0.000 0.297 326 A C -1.561 176.117 177.584 0.157 0.000 1.062 326 A CA -0.659 51.523 52.037 0.242 0.000 0.686 326 A CB 1.660 20.815 19.000 0.258 0.000 1.285 326 A HN 0.306 nan 8.150 nan 0.000 0.403 327 V N 2.211 122.183 119.914 0.096 0.000 2.407 327 V HA 0.513 4.633 4.120 0.000 0.000 0.291 327 V C -1.007 175.109 176.094 0.036 0.000 1.018 327 V CA -0.332 62.003 62.300 0.059 0.000 0.842 327 V CB 1.006 32.854 31.823 0.041 0.000 0.996 327 V HN 0.706 nan 8.190 nan 0.000 0.426 328 L N 8.041 129.275 121.223 0.017 0.000 2.329 328 L HA 0.646 4.986 4.340 0.000 0.000 0.279 328 L C -2.308 174.533 176.870 -0.048 0.000 1.014 328 L CA -1.848 52.981 54.840 -0.018 0.000 0.814 328 L CB 2.339 44.376 42.059 -0.037 0.000 1.257 328 L HN 0.392 nan 8.230 nan 0.000 0.424 329 P HA 0.204 nan 4.420 nan 0.000 0.281 329 P C -1.050 176.175 177.300 -0.124 0.000 1.286 329 P CA -0.326 62.737 63.100 -0.062 0.000 0.772 329 P CB 0.894 32.571 31.700 -0.038 0.000 0.862 330 L N 4.353 125.485 121.223 -0.151 0.000 2.313 330 L HA 0.364 4.704 4.340 0.000 0.000 0.283 330 L C 1.102 177.920 176.870 -0.087 0.000 1.013 330 L CA -0.064 54.602 54.840 -0.291 0.000 0.816 330 L CB 1.382 43.204 42.059 -0.396 0.000 1.236 330 L HN 0.370 nan 8.230 nan 0.000 0.419 331 T N 0.221 114.795 114.554 0.034 0.000 2.860 331 T HA 0.284 4.634 4.350 0.000 0.000 0.299 331 T C 0.359 175.196 174.700 0.228 0.000 1.045 331 T CA -0.825 61.356 62.100 0.136 0.000 1.071 331 T CB 0.380 69.333 68.868 0.142 0.000 0.985 331 T HN 0.390 nan 8.240 nan 0.000 0.537 332 K N 1.420 121.889 120.400 0.116 0.000 2.489 332 K HA 0.440 4.760 4.320 0.000 0.000 0.278 332 K C 0.944 177.585 176.600 0.068 0.000 1.000 332 K CA 0.905 57.245 56.287 0.089 0.000 1.012 332 K CB -0.150 32.375 32.500 0.042 0.000 0.903 332 K HN 1.100 nan 8.250 nan 0.000 0.485 333 G N 2.342 111.169 108.800 0.044 0.000 2.373 333 G HA2 -0.146 3.814 3.960 0.000 0.000 0.634 333 G HA3 -0.146 3.814 3.960 0.000 0.000 0.634 333 G C -1.543 173.293 174.900 -0.106 0.000 1.267 333 G CA -1.027 44.041 45.100 -0.053 0.000 1.008 333 G HN 0.558 nan 8.290 nan 0.000 0.497 334 D N 0.684 120.971 120.400 -0.189 0.000 2.389 334 D HA 0.592 5.232 4.640 0.000 0.000 0.247 334 D C 0.204 176.260 176.300 -0.407 0.000 1.128 334 D CA 0.790 54.687 54.000 -0.172 0.000 0.884 334 D CB 0.563 41.292 40.800 -0.118 0.000 1.194 334 D HN 0.501 nan 8.370 nan 0.000 0.441 335 H N -0.681 118.375 119.070 -0.023 0.000 2.771 335 H HA 0.450 5.006 4.556 0.000 0.000 0.361 335 H C -0.899 174.407 175.328 -0.037 0.000 1.108 335 H CA -0.861 55.166 56.048 -0.035 0.000 1.201 335 H CB 1.387 31.129 29.762 -0.034 0.000 1.681 335 H HN 0.003 nan 8.280 nan 0.000 0.534 336 V N 4.972 124.918 119.914 0.053 0.000 2.348 336 V HA 0.185 4.306 4.120 0.000 0.000 0.270 336 V C -0.055 176.032 176.094 -0.012 0.000 1.037 336 V CA -0.440 61.864 62.300 0.007 0.000 0.872 336 V CB 0.241 32.047 31.823 -0.028 0.000 1.002 336 V HN 0.510 nan 8.190 nan 0.000 0.464 337 L N 6.391 127.616 121.223 0.003 0.000 2.334 337 L HA 0.652 4.992 4.340 0.000 0.000 0.277 337 L C -0.085 176.773 176.870 -0.019 0.000 1.075 337 L CA -0.104 54.729 54.840 -0.011 0.000 0.804 337 L CB 1.287 43.368 42.059 0.038 0.000 1.174 337 L HN 0.520 nan 8.230 nan 0.000 0.438 338 M N 2.782 122.355 119.600 -0.045 0.000 2.531 338 M HA 0.508 4.988 4.480 0.000 0.000 0.286 338 M C -1.082 175.274 176.300 0.093 0.000 1.232 338 M CA -0.573 54.738 55.300 0.017 0.000 0.877 338 M CB 2.607 35.214 32.600 0.011 0.000 1.726 338 M HN 0.709 nan 8.290 nan 0.000 0.463 339 C N 0.321 119.682 119.300 0.102 0.000 2.634 339 C HA 0.938 5.399 4.460 0.000 0.000 0.313 339 C C -0.711 174.264 174.990 -0.026 0.000 1.198 339 C CA -0.845 58.181 59.018 0.013 0.000 1.605 339 C CB 2.115 29.764 27.740 -0.150 0.000 2.196 339 C HN 1.064 nan 8.230 nan 0.000 0.486 340 R N 1.567 121.975 120.500 -0.154 0.000 2.515 340 R HA 0.667 5.007 4.340 0.000 0.000 0.291 340 R C -0.806 175.303 176.300 -0.319 0.000 1.046 340 R CA -0.047 55.891 56.100 -0.270 0.000 0.914 340 R CB 1.723 31.743 30.300 -0.468 0.000 1.191 340 R HN 1.180 nan 8.270 nan 0.000 0.435 341 A N 2.097 124.759 122.820 -0.263 0.000 2.306 341 A HA 0.681 5.001 4.320 0.000 0.000 0.330 341 A C -0.443 177.027 177.584 -0.190 0.000 1.146 341 A CA -0.501 51.405 52.037 -0.219 0.000 0.827 341 A CB 1.493 20.395 19.000 -0.163 0.000 1.178 341 A HN 0.745 nan 8.150 nan 0.000 0.490 342 T N -0.509 113.953 114.554 -0.153 0.000 2.900 342 T HA 0.631 4.982 4.350 0.000 0.000 0.295 342 T C -0.452 174.208 174.700 -0.068 0.000 1.044 342 T CA -0.864 61.163 62.100 -0.121 0.000 0.995 342 T CB 1.381 70.167 68.868 -0.137 0.000 1.072 342 T HN 0.899 nan 8.240 nan 0.000 0.473 343 N N 1.063 119.737 118.700 -0.044 0.000 2.671 343 N HA 0.572 5.313 4.740 0.000 0.000 0.303 343 N C 1.227 176.733 175.510 -0.008 0.000 1.277 343 N CA -0.582 52.470 53.050 0.004 0.000 0.933 343 N CB 0.549 39.073 38.487 0.062 0.000 1.190 343 N HN 0.759 nan 8.380 nan 0.000 0.600 344 A N -0.769 122.070 122.820 0.032 0.000 2.168 344 A HA -0.086 4.234 4.320 0.000 0.000 0.215 344 A C 1.554 179.130 177.584 -0.013 0.000 1.152 344 A CA 0.915 52.964 52.037 0.021 0.000 0.716 344 A CB -0.709 18.325 19.000 0.056 0.000 0.794 344 A HN 0.763 nan 8.150 nan 0.000 0.465 345 R N -1.782 118.680 120.500 -0.065 0.000 2.427 345 R HA 0.396 4.736 4.340 0.000 0.000 0.262 345 R C 0.971 177.195 176.300 -0.126 0.000 0.943 345 R CA 0.633 56.653 56.100 -0.133 0.000 1.081 345 R CB -0.453 29.675 30.300 -0.288 0.000 1.166 345 R HN 0.591 nan 8.270 nan 0.000 0.534 346 G N 0.795 109.538 108.800 -0.096 0.000 2.157 346 G HA2 -0.300 3.660 3.960 0.000 0.000 0.248 346 G HA3 -0.300 3.660 3.960 0.000 0.000 0.248 346 G C -0.364 174.477 174.900 -0.099 0.000 0.979 346 G CA 0.088 45.133 45.100 -0.091 0.000 0.650 346 G HN 0.513 nan 8.290 nan 0.000 0.529 347 E N 0.444 120.579 120.200 -0.109 0.000 2.392 347 E HA 0.489 4.840 4.350 0.000 0.000 0.264 347 E C 0.512 177.055 176.600 -0.094 0.000 1.024 347 E CA 0.888 57.231 56.400 -0.096 0.000 0.903 347 E CB 1.125 30.771 29.700 -0.090 0.000 0.963 347 E HN 0.208 nan 8.360 nan 0.000 0.432 348 T N 1.424 115.919 114.554 -0.098 0.000 2.618 348 T HA 0.229 4.579 4.350 0.000 0.000 0.286 348 T C -1.476 173.153 174.700 -0.119 0.000 1.027 348 T CA -0.651 61.375 62.100 -0.124 0.000 1.063 348 T CB 1.311 70.089 68.868 -0.151 0.000 1.440 348 T HN 0.385 nan 8.240 nan 0.000 0.505 349 Q N 1.868 121.581 119.800 -0.145 0.000 2.312 349 Q HA 0.492 4.832 4.340 0.000 0.000 0.263 349 Q C -2.440 173.498 176.000 -0.105 0.000 0.995 349 Q CA -2.109 53.617 55.803 -0.129 0.000 0.853 349 Q CB 1.920 30.560 28.738 -0.164 0.000 1.300 349 Q HN 0.436 nan 8.270 nan 0.000 0.448 350 P HA 0.086 nan 4.420 nan 0.000 0.278 350 P C 0.136 177.416 177.300 -0.034 0.000 1.238 350 P CA -0.298 62.775 63.100 -0.046 0.000 0.794 350 P CB 0.873 32.560 31.700 -0.022 0.000 0.955 351 M N -0.089 119.503 119.600 -0.013 0.000 2.319 351 M HA -0.018 4.462 4.480 0.000 0.000 0.265 351 M C 0.944 177.252 176.300 0.013 0.000 1.068 351 M CA 1.647 56.957 55.300 0.017 0.000 1.118 351 M CB -0.789 31.837 32.600 0.044 0.000 1.395 351 M HN 0.439 nan 8.290 nan 0.000 0.435 352 Q N -0.069 119.737 119.800 0.009 0.000 2.337 352 Q HA 0.617 4.957 4.340 0.000 0.000 0.266 352 Q C -0.650 175.362 176.000 0.020 0.000 1.023 352 Q CA -0.571 55.242 55.803 0.015 0.000 0.829 352 Q CB 2.200 30.948 28.738 0.017 0.000 1.306 352 Q HN 0.230 nan 8.270 nan 0.000 0.449 353 A N 1.864 124.703 122.820 0.031 0.000 2.462 353 A HA 0.363 4.683 4.320 0.000 0.000 0.243 353 A C 0.460 178.090 177.584 0.077 0.000 1.076 353 A CA -0.057 52.010 52.037 0.050 0.000 0.773 353 A CB 0.115 19.156 19.000 0.067 0.000 1.010 353 A HN 0.746 nan 8.150 nan 0.000 0.493 354 T N -0.725 113.882 114.554 0.088 0.000 2.884 354 T HA 0.619 4.969 4.350 0.000 0.000 0.277 354 T C -0.534 174.292 174.700 0.211 0.000 0.976 354 T CA -0.534 61.643 62.100 0.129 0.000 0.956 354 T CB 0.931 69.855 68.868 0.094 0.000 1.113 354 T HN 0.882 nan 8.240 nan 0.000 0.554 355 W N 1.432 122.732 121.300 -0.000 0.000 3.033 355 W HA 0.603 5.263 4.660 0.000 0.000 0.336 355 W C -1.502 175.008 176.519 -0.015 0.000 1.173 355 W CA -0.572 56.767 57.345 -0.010 0.000 1.185 355 W CB 1.608 31.059 29.460 -0.015 0.000 1.425 355 W HN 1.090 nan 8.180 nan 0.000 0.536 356 N N 3.318 121.591 118.700 -0.713 0.000 2.494 356 N HA 0.364 5.104 4.740 0.000 0.000 0.270 356 N C -2.772 171.834 175.510 -1.506 0.000 1.285 356 N CA -1.589 51.008 53.050 -0.754 0.000 0.812 356 N CB 2.122 40.416 38.487 -0.322 0.000 1.557 356 N HN 0.025 nan 8.380 nan 0.000 0.487 357 P HA -0.091 nan 4.420 nan 0.000 0.217 357 P C 1.064 177.963 177.300 -0.669 0.000 1.148 357 P CA 2.019 64.623 63.100 -0.827 0.000 0.828 357 P CB 0.111 31.635 31.700 -0.294 0.000 0.783 358 A N -1.227 121.160 122.820 -0.721 0.000 2.178 358 A HA 0.415 4.735 4.320 0.000 0.000 0.211 358 A C 1.586 178.653 177.584 -0.862 0.000 1.157 358 A CA 0.759 52.265 52.037 -0.885 0.000 0.780 358 A CB -1.164 16.937 19.000 -1.498 0.000 0.828 358 A HN 0.227 nan 8.150 nan 0.000 0.476 359 G N -1.406 106.955 108.800 -0.732 0.000 2.225 359 G HA2 -0.261 3.699 3.960 0.000 0.000 0.264 359 G HA3 -0.261 3.699 3.960 0.000 0.000 0.264 359 G C -0.225 174.524 174.900 -0.252 0.000 1.060 359 G CA 0.325 45.149 45.100 -0.461 0.000 0.833 359 G HN 0.356 nan 8.290 nan 0.000 0.498 360 Y N -0.850 119.336 120.300 -0.190 0.000 2.316 360 Y HA 0.608 5.158 4.550 0.000 0.000 0.324 360 Y C 1.762 177.578 175.900 -0.138 0.000 1.267 360 Y CA -0.790 57.212 58.100 -0.164 0.000 1.311 360 Y CB 0.851 39.200 38.460 -0.185 0.000 1.267 360 Y HN 0.328 nan 8.280 nan 0.000 0.516 361 M N -0.789 118.832 119.600 0.035 0.000 2.899 361 M HA -0.286 4.194 4.480 0.000 0.000 0.195 361 M C 0.304 176.680 176.300 0.127 0.000 0.603 361 M CA 0.601 55.954 55.300 0.089 0.000 0.712 361 M CB -0.914 31.729 32.600 0.072 0.000 2.569 361 M HN 0.731 nan 8.290 nan 0.000 0.406 362 R N 3.050 123.612 120.500 0.103 0.000 2.537 362 R HA -0.011 4.329 4.340 0.000 0.000 0.281 362 R C 0.869 177.208 176.300 0.065 0.000 0.988 362 R CA 1.693 57.843 56.100 0.082 0.000 1.077 362 R CB 0.328 30.688 30.300 0.101 0.000 0.932 362 R HN 0.510 nan 8.270 nan 0.000 0.409 363 N N 3.265 121.968 118.700 0.006 0.000 2.261 363 N HA -0.055 4.685 4.740 0.000 0.000 0.241 363 N C -0.577 174.863 175.510 -0.118 0.000 1.374 363 N CA -0.384 52.618 53.050 -0.079 0.000 0.802 363 N CB 0.011 38.453 38.487 -0.076 0.000 1.339 363 N HN 0.255 nan 8.380 nan 0.000 0.498 364 V N 1.485 121.351 119.914 -0.080 0.000 2.814 364 V HA 0.012 4.132 4.120 0.000 0.000 0.307 364 V C 0.596 176.611 176.094 -0.132 0.000 1.089 364 V CA -0.061 62.191 62.300 -0.079 0.000 1.212 364 V CB 0.695 32.493 31.823 -0.043 0.000 0.912 364 V HN 0.116 nan 8.190 nan 0.000 0.497 365 V N 7.426 127.280 119.914 -0.099 0.000 2.583 365 V HA 0.005 4.125 4.120 0.000 0.000 0.302 365 V C 0.674 176.712 176.094 -0.092 0.000 1.033 365 V CA 0.246 62.495 62.300 -0.086 0.000 1.194 365 V CB -0.144 31.685 31.823 0.010 0.000 0.879 365 V HN 0.870 nan 8.190 nan 0.000 0.482 366 E N 3.719 123.836 120.200 -0.139 0.000 2.316 366 E HA 0.513 4.863 4.350 0.000 0.000 0.275 366 E C 0.132 176.697 176.600 -0.059 0.000 1.029 366 E CA -0.070 56.251 56.400 -0.132 0.000 0.871 366 E CB 1.682 31.280 29.700 -0.169 0.000 1.022 366 E HN 0.759 nan 8.360 nan 0.000 0.418 367 A N 2.795 125.577 122.820 -0.064 0.000 2.317 367 A HA 0.630 4.950 4.320 0.000 0.000 0.327 367 A C -0.392 177.170 177.584 -0.036 0.000 1.178 367 A CA -0.526 51.488 52.037 -0.037 0.000 0.817 367 A CB 1.049 20.027 19.000 -0.037 0.000 1.189 367 A HN 0.461 nan 8.150 nan 0.000 0.489 368 T N 2.052 116.601 114.554 -0.008 0.000 2.949 368 T HA 0.330 4.681 4.350 0.000 0.000 0.300 368 T C -0.266 174.443 174.700 0.016 0.000 0.988 368 T CA -0.480 61.621 62.100 0.003 0.000 0.993 368 T CB 0.853 69.738 68.868 0.029 0.000 0.984 368 T HN 0.696 nan 8.240 nan 0.000 0.442 369 R N 3.179 123.685 120.500 0.011 0.000 2.316 369 R HA 0.520 4.860 4.340 0.000 0.000 0.314 369 R C -0.018 176.302 176.300 0.033 0.000 1.069 369 R CA -0.280 55.831 56.100 0.019 0.000 0.959 369 R CB 0.177 30.480 30.300 0.006 0.000 0.987 369 R HN 0.565 nan 8.270 nan 0.000 0.446 370 V N 2.408 122.355 119.914 0.055 0.000 3.019 370 V HA 0.630 4.750 4.120 0.000 0.000 0.317 370 V C -0.224 175.914 176.094 0.073 0.000 1.094 370 V CA -1.077 61.260 62.300 0.061 0.000 1.000 370 V CB 2.055 33.918 31.823 0.066 0.000 1.060 370 V HN 0.638 nan 8.190 nan 0.000 0.443 371 I N 2.323 122.930 120.570 0.062 0.000 2.382 371 I HA 0.709 4.879 4.170 0.000 0.000 0.285 371 I C 0.427 176.589 176.117 0.075 0.000 1.007 371 I CA -0.660 60.676 61.300 0.060 0.000 1.142 371 I CB 1.450 39.469 38.000 0.031 0.000 1.289 371 I HN 0.880 nan 8.210 nan 0.000 0.453 372 A N 5.227 128.118 122.820 0.119 0.000 2.328 372 A HA 0.890 5.210 4.320 0.000 0.000 0.284 372 A C 0.019 177.644 177.584 0.068 0.000 1.160 372 A CA -0.106 51.992 52.037 0.102 0.000 0.818 372 A CB 0.725 19.819 19.000 0.158 0.000 1.087 372 A HN 0.866 nan 8.150 nan 0.000 0.504 373 A N 0.000 122.846 122.820 0.044 0.000 2.254 373 A HA 0.000 4.320 4.320 0.000 0.000 0.244 373 A CA 0.000 52.055 52.037 0.030 0.000 0.836 373 A CB 0.000 19.014 19.000 0.023 0.000 0.831 373 A HN 0.000 nan 8.150 nan 0.000 0.486