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 3iam_1_4 DATA FIRST_RESID 25 DATA SEQUENCE VMTLNVGXXX XXXXGVLRLM VTLSGEEVLE VVPHIGYLHT GFEKTMEHRT DATA SEQUENCE YLQNITYTPR MDYLHSFAHD LAYALAVEKL LGAVVPPRAE TIRVILNELS DATA SEQUENCE RLASHLVFLG TGLLDLGALT PFFYAFRERE TILDLFEWVT GQRFHHNYIR DATA SEQUENCE IGGVKEDLPE EFVPELKKLL EVLPHRIDEY EALFAESPIF YERARGVGVI DATA SEQUENCE PPEVAIDLGL TGGSLRASGV NYDVRKAYPY SGYETYTFDV PLGERGDVFD DATA SEQUENCE RMLVRIREMR ESVKIIKQAL ERLEPGPVRD PNPQITPPPR HLLETSMEAV DATA SEQUENCE IYHFKHYTEG FHPPKGEVYV PTESARGELG YYIVSDGGSM PYRVKVRAPS DATA SEQUENCE FVNLQSLPYA CKGEQVPDMV AIIASLDPVM GDVDR 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 25 V HA 0.000 nan 4.120 nan 0.000 0.244 25 V C 0.000 176.098 176.094 0.006 0.000 1.182 25 V CA 0.000 62.302 62.300 0.004 0.000 1.235 25 V CB 0.000 31.826 31.823 0.004 0.000 1.184 26 M N 4.128 123.733 119.600 0.007 0.000 2.090 26 M HA 0.528 5.004 4.480 -0.006 0.000 0.277 26 M C -0.959 175.348 176.300 0.012 0.000 0.935 26 M CA -0.015 55.290 55.300 0.009 0.000 0.966 26 M CB 1.762 34.366 32.600 0.007 0.000 1.635 26 M HN 0.609 nan 8.290 nan 0.000 0.446 27 T N 5.581 120.144 114.554 0.015 0.000 2.739 27 T HA 0.408 4.754 4.350 -0.006 0.000 0.298 27 T C -0.525 174.189 174.700 0.022 0.000 0.929 27 T CA -0.327 61.785 62.100 0.020 0.000 1.014 27 T CB 0.205 69.087 68.868 0.024 0.000 0.914 27 T HN 0.603 nan 8.240 nan 0.000 0.509 28 L N 4.072 125.309 121.223 0.023 0.000 2.344 28 L HA 0.678 5.015 4.340 -0.006 0.000 0.272 28 L C -0.164 176.725 176.870 0.031 0.000 1.035 28 L CA -0.573 54.280 54.840 0.023 0.000 0.807 28 L CB 1.582 43.653 42.059 0.019 0.000 1.237 28 L HN 0.455 nan 8.230 nan 0.000 0.442 29 N N 2.345 121.063 118.700 0.029 0.000 2.518 29 N HA 0.488 5.225 4.740 -0.006 0.000 0.254 29 N C -1.369 174.157 175.510 0.027 0.000 0.979 29 N CA -0.450 52.622 53.050 0.037 0.000 0.930 29 N CB 1.128 39.635 38.487 0.033 0.000 1.152 29 N HN 0.417 nan 8.380 nan 0.000 0.505 30 V N 1.684 121.617 119.914 0.033 0.000 2.997 30 V HA 0.928 5.044 4.120 -0.006 0.000 0.311 30 V C 1.079 177.181 176.094 0.014 0.000 1.066 30 V CA -0.027 62.287 62.300 0.024 0.000 1.039 30 V CB 1.254 33.094 31.823 0.030 0.000 1.081 30 V HN 0.830 nan 8.190 nan 0.000 0.467 40 V N 1.731 121.686 119.914 0.067 0.000 2.071 40 V HA 0.714 4.830 4.120 -0.006 0.000 0.254 40 V C -0.429 175.719 176.094 0.090 0.000 1.456 40 V CA -0.094 62.238 62.300 0.054 0.000 1.383 40 V CB -0.921 30.955 31.823 0.088 0.000 1.433 40 V HN 0.604 nan 8.190 nan 0.000 0.499 41 L N 5.724 126.980 121.223 0.055 0.000 2.676 41 L HA 0.499 4.836 4.340 -0.006 0.000 0.262 41 L C -0.509 176.400 176.870 0.066 0.000 0.965 41 L CA -0.571 54.331 54.840 0.104 0.000 0.920 41 L CB 1.365 43.486 42.059 0.102 0.000 1.260 41 L HN 0.483 nan 8.230 nan 0.000 0.422 42 R N 5.413 125.973 120.500 0.099 0.000 2.234 42 R HA 0.554 4.891 4.340 -0.006 0.000 0.324 42 R C -1.703 174.689 176.300 0.154 0.000 1.054 42 R CA -0.376 55.778 56.100 0.089 0.000 0.912 42 R CB 0.757 31.112 30.300 0.092 0.000 1.030 42 R HN 0.620 nan 8.270 nan 0.000 0.455 43 L N 5.558 126.843 121.223 0.103 0.000 2.325 43 L HA 0.413 4.749 4.340 -0.006 0.000 0.281 43 L C -0.045 176.878 176.870 0.088 0.000 1.004 43 L CA -0.640 54.247 54.840 0.079 0.000 0.823 43 L CB 2.007 44.094 42.059 0.048 0.000 1.236 43 L HN 0.487 nan 8.230 nan 0.000 0.415 44 M N 4.585 124.238 119.600 0.089 0.000 2.151 44 M HA 0.263 4.740 4.480 -0.006 0.000 0.349 44 M C -0.755 175.570 176.300 0.042 0.000 1.284 44 M CA -0.420 54.936 55.300 0.092 0.000 1.173 44 M CB 1.149 33.844 32.600 0.158 0.000 1.469 44 M HN 0.197 nan 8.290 nan 0.000 0.439 45 V N 3.977 123.914 119.914 0.038 0.000 2.318 45 V HA 0.220 4.336 4.120 -0.006 0.000 0.271 45 V C 0.483 176.590 176.094 0.021 0.000 1.030 45 V CA -0.662 61.652 62.300 0.023 0.000 0.844 45 V CB 0.666 32.501 31.823 0.020 0.000 1.015 45 V HN 0.734 nan 8.190 nan 0.000 0.460 46 T N 7.008 121.572 114.554 0.016 0.000 2.779 46 T HA 0.510 4.857 4.350 -0.006 0.000 0.296 46 T C -0.433 174.271 174.700 0.007 0.000 0.938 46 T CA 0.072 62.180 62.100 0.013 0.000 1.119 46 T CB 0.686 69.560 68.868 0.011 0.000 0.891 46 T HN 0.394 nan 8.240 nan 0.000 0.526 47 L N 3.483 124.710 121.223 0.007 0.000 2.493 47 L HA 0.626 4.963 4.340 -0.006 0.000 0.265 47 L C -0.726 176.146 176.870 0.003 0.000 0.954 47 L CA -0.599 54.244 54.840 0.004 0.000 0.844 47 L CB 2.252 44.314 42.059 0.006 0.000 1.302 47 L HN 0.633 nan 8.230 nan 0.000 0.405 48 S N 2.934 118.635 115.700 0.000 0.000 2.733 48 S HA 0.886 5.352 4.470 -0.006 0.000 0.307 48 S C 0.232 174.831 174.600 -0.001 0.000 1.127 48 S CA 0.163 58.363 58.200 0.000 0.000 1.097 48 S CB 1.065 64.264 63.200 -0.001 0.000 1.003 48 S HN 2.089 nan 8.310 nan 0.000 0.477 49 G N 3.310 112.111 108.800 0.000 0.000 2.947 49 G HA2 -0.217 3.740 3.960 -0.006 0.000 0.251 49 G HA3 -0.217 3.740 3.960 -0.006 0.000 0.251 49 G C 0.186 175.087 174.900 0.001 0.000 1.481 49 G CA 0.409 45.509 45.100 -0.000 0.000 1.006 49 G HN 0.770 nan 8.290 nan 0.000 0.561 50 E N 0.586 120.786 120.200 -0.000 0.000 2.603 50 E HA 0.322 4.669 4.350 -0.006 0.000 0.224 50 E C 1.278 177.878 176.600 -0.001 0.000 0.896 50 E CA 0.727 57.128 56.400 0.001 0.000 1.224 50 E CB 0.467 30.168 29.700 0.001 0.000 1.206 50 E HN 0.595 nan 8.360 nan 0.000 0.576 51 E N -0.585 119.612 120.200 -0.004 0.000 4.599 51 E HA 0.258 4.604 4.350 -0.006 0.000 0.511 51 E C -0.517 176.078 176.600 -0.008 0.000 1.366 51 E CA 0.102 56.497 56.400 -0.008 0.000 3.281 51 E CB 0.646 30.338 29.700 -0.013 0.000 1.717 51 E HN -0.208 nan 8.360 nan 0.000 0.617 52 V N 1.331 121.237 119.914 -0.014 0.000 2.697 52 V HA 0.020 4.136 4.120 -0.006 0.000 0.296 52 V C 0.386 176.467 176.094 -0.021 0.000 1.140 52 V CA -0.437 61.855 62.300 -0.013 0.000 0.921 52 V CB 1.655 33.470 31.823 -0.013 0.000 1.036 52 V HN 0.487 nan 8.190 nan 0.000 0.438 53 L N 2.526 123.740 121.223 -0.015 0.000 2.202 53 L HA 0.326 4.662 4.340 -0.006 0.000 0.205 53 L C 0.873 177.731 176.870 -0.020 0.000 1.083 53 L CA 1.382 56.211 54.840 -0.018 0.000 0.790 53 L CB -0.386 41.666 42.059 -0.010 0.000 0.942 53 L HN 1.040 nan 8.230 nan 0.000 0.452 54 E N -1.554 118.638 120.200 -0.014 0.000 2.431 54 E HA 0.368 4.715 4.350 -0.006 0.000 0.287 54 E C -1.607 174.987 176.600 -0.009 0.000 1.032 54 E CA -0.557 55.835 56.400 -0.014 0.000 0.839 54 E CB 1.437 31.131 29.700 -0.011 0.000 1.218 54 E HN -0.229 nan 8.360 nan 0.000 0.424 55 V N 2.051 121.958 119.914 -0.011 0.000 2.435 55 V HA 0.483 4.600 4.120 -0.006 0.000 0.290 55 V C -0.492 175.581 176.094 -0.035 0.000 1.030 55 V CA -0.818 61.474 62.300 -0.013 0.000 0.881 55 V CB 1.571 33.391 31.823 -0.004 0.000 0.983 55 V HN 0.606 nan 8.190 nan 0.000 0.445 56 V N 7.224 127.101 119.914 -0.062 0.000 2.325 56 V HA 0.349 4.466 4.120 -0.006 0.000 0.280 56 V C -2.170 173.767 176.094 -0.262 0.000 1.016 56 V CA -1.565 60.649 62.300 -0.143 0.000 0.818 56 V CB 1.714 33.451 31.823 -0.143 0.000 1.019 56 V HN 0.750 nan 8.190 nan 0.000 0.434 57 P HA 0.235 nan 4.420 nan 0.000 0.275 57 P C -0.879 176.258 177.300 -0.271 0.000 1.227 57 P CA -0.066 62.944 63.100 -0.150 0.000 0.781 57 P CB 0.742 32.408 31.700 -0.056 0.000 0.906 58 H N 3.798 122.933 119.070 0.109 0.000 2.638 58 H HA 0.309 4.861 4.556 -0.006 0.000 0.317 58 H C 0.219 175.671 175.328 0.207 0.000 1.006 58 H CA -0.509 55.622 56.048 0.137 0.000 1.222 58 H CB 1.362 31.231 29.762 0.178 0.000 1.419 58 H HN 0.392 nan 8.280 nan 0.000 0.489 59 I N -1.315 119.390 120.570 0.226 0.000 2.750 59 I HA 0.720 4.887 4.170 -0.006 0.000 0.308 59 I C 0.640 176.794 176.117 0.062 0.000 1.016 59 I CA -0.696 60.732 61.300 0.214 0.000 1.098 59 I CB 1.755 39.871 38.000 0.193 0.000 1.279 59 I HN 0.713 nan 8.210 nan 0.000 0.454 60 G N 3.523 112.341 108.800 0.029 0.000 3.288 60 G HA2 -0.147 3.809 3.960 -0.006 0.000 0.219 60 G HA3 -0.147 3.809 3.960 -0.006 0.000 0.219 60 G C -0.016 174.811 174.900 -0.122 0.000 0.944 60 G CA -0.242 44.802 45.100 -0.093 0.000 0.854 60 G HN 0.661 nan 8.290 nan 0.000 0.632 61 Y N 0.345 120.718 120.300 0.121 0.000 2.511 61 Y HA 0.474 5.020 4.550 -0.006 0.000 0.279 61 Y C 2.180 178.143 175.900 0.104 0.000 1.157 61 Y CA 0.530 58.689 58.100 0.098 0.000 1.300 61 Y CB 0.392 38.901 38.460 0.080 0.000 1.052 61 Y HN 0.257 nan 8.280 nan 0.000 0.529 62 L N -0.542 120.825 121.223 0.240 0.000 2.959 62 L HA 0.128 4.464 4.340 -0.006 0.000 0.259 62 L C -0.107 176.874 176.870 0.186 0.000 1.185 62 L CA -0.165 54.792 54.840 0.194 0.000 0.998 62 L CB -0.078 42.104 42.059 0.205 0.000 1.337 62 L HN 0.165 nan 8.230 nan 0.000 0.555 63 H N -0.183 118.937 119.070 0.083 0.000 3.138 63 H HA -0.016 4.536 4.556 -0.006 0.000 0.275 63 H C 0.912 176.268 175.328 0.046 0.000 0.997 63 H CA 0.878 56.967 56.048 0.067 0.000 1.460 63 H CB 0.769 30.542 29.762 0.018 0.000 1.524 63 H HN -0.051 nan 8.280 nan 0.000 0.532 64 T N 3.248 117.613 114.554 -0.315 0.000 3.034 64 T HA 0.171 4.517 4.350 -0.006 0.000 0.248 64 T C 1.164 175.529 174.700 -0.559 0.000 1.040 64 T CA 0.586 62.462 62.100 -0.374 0.000 1.107 64 T CB 0.063 68.728 68.868 -0.339 0.000 0.932 64 T HN 0.921 nan 8.240 nan 0.000 0.474 65 G N 1.124 109.565 108.800 -0.599 0.000 2.207 65 G HA2 -0.197 3.759 3.960 -0.006 0.000 0.216 65 G HA3 -0.197 3.759 3.960 -0.006 0.000 0.216 65 G C 0.524 175.343 174.900 -0.135 0.000 1.053 65 G CA -0.074 44.802 45.100 -0.373 0.000 0.764 65 G HN 0.404 nan 8.290 nan 0.000 0.495 66 F N 0.529 120.420 119.950 -0.100 0.000 2.069 66 F HA -0.040 4.483 4.527 -0.006 0.000 0.298 66 F C 2.563 178.377 175.800 0.022 0.000 1.113 66 F CA 2.165 60.169 58.000 0.006 0.000 1.214 66 F CB -0.317 38.689 39.000 0.011 0.000 0.978 66 F HN 0.401 nan 8.300 nan 0.000 0.474 67 E N -0.135 120.189 120.200 0.207 0.000 2.171 67 E HA -0.280 4.066 4.350 -0.006 0.000 0.197 67 E C 2.007 178.648 176.600 0.069 0.000 0.997 67 E CA 1.557 58.033 56.400 0.126 0.000 0.810 67 E CB -0.188 29.564 29.700 0.087 0.000 0.738 67 E HN 0.370 nan 8.360 nan 0.000 0.467 68 K N -0.080 120.355 120.400 0.058 0.000 2.334 68 K HA 0.031 4.347 4.320 -0.006 0.000 0.195 68 K C 1.788 178.441 176.600 0.088 0.000 1.045 68 K CA 0.714 57.028 56.287 0.044 0.000 1.004 68 K CB 0.417 32.947 32.500 0.049 0.000 0.837 68 K HN -0.103 nan 8.250 nan 0.000 0.510 69 T N 1.165 115.754 114.554 0.058 0.000 2.951 69 T HA -0.023 4.324 4.350 -0.006 0.000 0.268 69 T C 1.547 176.242 174.700 -0.009 0.000 1.073 69 T CA 1.043 63.179 62.100 0.060 0.000 1.134 69 T CB -0.041 68.848 68.868 0.036 0.000 0.884 69 T HN 0.209 nan 8.240 nan 0.000 0.479 70 M N 0.768 120.332 119.600 -0.060 0.000 2.562 70 M HA 0.055 4.532 4.480 -0.006 0.000 0.257 70 M C 1.770 177.931 176.300 -0.232 0.000 1.099 70 M CA 0.981 56.162 55.300 -0.199 0.000 1.099 70 M CB -0.257 32.269 32.600 -0.123 0.000 1.427 70 M HN 0.236 nan 8.290 nan 0.000 0.489 71 E N -0.564 119.505 120.200 -0.219 0.000 2.516 71 E HA -0.107 4.239 4.350 -0.006 0.000 0.199 71 E C 0.042 176.287 176.600 -0.592 0.000 1.069 71 E CA 0.626 56.787 56.400 -0.400 0.000 0.876 71 E CB 0.024 29.437 29.700 -0.479 0.000 0.843 71 E HN 0.625 nan 8.360 nan 0.000 0.530 72 H N -0.782 118.170 119.070 -0.197 0.000 2.562 72 H HA 0.352 4.904 4.556 -0.006 0.000 0.249 72 H C -0.509 174.685 175.328 -0.223 0.000 1.195 72 H CA -0.343 55.597 56.048 -0.179 0.000 0.938 72 H CB 0.434 30.115 29.762 -0.136 0.000 1.891 72 H HN -0.201 nan 8.280 nan 0.000 0.595 73 R N -0.299 120.060 120.500 -0.234 0.000 2.799 73 R HA 0.435 4.771 4.340 -0.006 0.000 0.270 73 R C -0.530 175.572 176.300 -0.330 0.000 1.010 73 R CA -0.725 55.199 56.100 -0.293 0.000 0.916 73 R CB 0.919 30.947 30.300 -0.453 0.000 1.228 73 R HN 0.086 nan 8.270 nan 0.000 0.469 74 T N 1.325 115.703 114.554 -0.293 0.000 2.855 74 T HA 0.026 4.372 4.350 -0.006 0.000 0.314 74 T C 0.891 175.398 174.700 -0.321 0.000 1.077 74 T CA 0.242 62.159 62.100 -0.305 0.000 1.095 74 T CB 0.136 68.837 68.868 -0.278 0.000 0.987 74 T HN 0.406 nan 8.240 nan 0.000 0.546 75 Y N 0.096 120.233 120.300 -0.270 0.000 2.274 75 Y HA -0.046 4.501 4.550 -0.004 0.000 0.290 75 Y C 2.194 178.051 175.900 -0.071 0.000 1.145 75 Y CA 0.814 58.859 58.100 -0.092 0.000 1.203 75 Y CB -0.320 38.094 38.460 -0.077 0.000 0.984 75 Y HN 0.485 nan 8.280 nan 0.000 0.533 76 L N -0.373 120.787 121.223 -0.105 0.000 2.156 76 L HA -0.168 4.168 4.340 -0.006 0.000 0.208 76 L C 1.996 178.823 176.870 -0.071 0.000 1.095 76 L CA 1.474 56.271 54.840 -0.072 0.000 0.770 76 L CB -0.214 41.746 42.059 -0.164 0.000 0.914 76 L HN 0.167 nan 8.230 nan 0.000 0.439 77 Q N -0.783 118.928 119.800 -0.148 0.000 2.331 77 Q HA -0.047 4.290 4.340 -0.006 0.000 0.203 77 Q C 1.392 177.231 176.000 -0.269 0.000 0.944 77 Q CA 0.550 56.252 55.803 -0.168 0.000 0.892 77 Q CB 0.125 28.737 28.738 -0.209 0.000 0.983 77 Q HN 0.523 nan 8.270 nan 0.000 0.482 78 N N 0.593 119.093 118.700 -0.334 0.000 2.494 78 N HA -0.014 4.722 4.740 -0.006 0.000 0.182 78 N C 1.445 176.685 175.510 -0.450 0.000 1.076 78 N CA 0.623 53.366 53.050 -0.511 0.000 0.908 78 N CB 0.185 38.316 38.487 -0.592 0.000 0.967 78 N HN 0.306 nan 8.380 nan 0.000 0.449 79 I N 0.879 121.305 120.570 -0.241 0.000 2.614 79 I HA -0.176 3.991 4.170 -0.006 0.000 0.258 79 I C 1.592 177.685 176.117 -0.039 0.000 1.189 79 I CA 1.149 62.367 61.300 -0.137 0.000 1.462 79 I CB -0.527 37.481 38.000 0.013 0.000 1.092 79 I HN 0.178 nan 8.210 nan 0.000 0.442 80 T N -3.409 111.182 114.554 0.061 0.000 3.129 80 T HA -0.008 4.338 4.350 -0.006 0.000 0.251 80 T C 1.319 176.129 174.700 0.183 0.000 1.117 80 T CA 0.274 62.449 62.100 0.125 0.000 1.034 80 T CB -0.184 68.767 68.868 0.139 0.000 0.968 80 T HN 0.185 nan 8.240 nan 0.000 0.526 81 Y N 2.066 122.301 120.300 -0.109 0.000 2.503 81 Y HA 0.154 4.700 4.550 -0.006 0.000 0.277 81 Y C 2.934 178.838 175.900 0.005 0.000 1.102 81 Y CA 0.262 58.367 58.100 0.009 0.000 1.261 81 Y CB -0.616 37.856 38.460 0.019 0.000 1.096 81 Y HN 0.413 nan 8.280 nan 0.000 0.546 82 T N -1.492 113.070 114.554 0.013 0.000 2.746 82 T HA -0.078 4.269 4.350 -0.006 0.000 0.267 82 T C -0.544 174.113 174.700 -0.073 0.000 1.039 82 T CA 0.861 62.925 62.100 -0.060 0.000 1.142 82 T CB -1.484 67.311 68.868 -0.121 0.000 0.866 82 T HN 0.143 nan 8.240 nan 0.000 0.444 83 P HA 0.179 nan 4.420 nan 0.000 0.245 83 P C 1.039 178.476 177.300 0.228 0.000 1.212 83 P CA 0.483 63.644 63.100 0.102 0.000 0.774 83 P CB -0.074 31.716 31.700 0.150 0.000 0.999 84 R N -1.187 119.361 120.500 0.079 0.000 2.280 84 R HA 0.269 4.606 4.340 -0.006 0.000 0.195 84 R C 2.330 178.671 176.300 0.068 0.000 0.935 84 R CA 0.672 56.850 56.100 0.129 0.000 1.033 84 R CB -0.518 29.824 30.300 0.070 0.000 0.964 84 R HN 0.202 nan 8.270 nan 0.000 0.489 85 M N -0.749 118.640 119.600 -0.353 0.000 2.131 85 M HA 0.028 4.505 4.480 -0.006 0.000 0.253 85 M C 0.406 176.534 176.300 -0.287 0.000 1.107 85 M CA 0.916 55.889 55.300 -0.545 0.000 1.147 85 M CB -0.127 31.861 32.600 -1.021 0.000 1.279 85 M HN -0.138 nan 8.290 nan 0.000 0.432 86 D N 0.949 121.148 120.400 -0.335 0.000 2.453 86 D HA 0.066 4.703 4.640 -0.006 0.000 0.223 86 D C -0.134 176.110 176.300 -0.095 0.000 1.183 86 D CA -0.212 53.707 54.000 -0.136 0.000 0.933 86 D CB 0.360 41.299 40.800 0.232 0.000 1.038 86 D HN 0.318 nan 8.370 nan 0.000 0.513 87 Y N 1.655 121.999 120.300 0.073 0.000 2.578 87 Y HA 0.174 4.720 4.550 -0.006 0.000 0.297 87 Y C 1.367 177.330 175.900 0.104 0.000 1.176 87 Y CA -0.261 57.879 58.100 0.067 0.000 1.315 87 Y CB -0.252 38.245 38.460 0.061 0.000 1.031 87 Y HN 0.222 nan 8.280 nan 0.000 0.524 88 L N -0.681 120.544 121.223 0.004 0.000 2.296 88 L HA 0.067 4.404 4.340 -0.006 0.000 0.193 88 L C 1.331 178.300 176.870 0.166 0.000 1.123 88 L CA 0.332 55.237 54.840 0.107 0.000 0.805 88 L CB -0.158 41.928 42.059 0.044 0.000 1.004 88 L HN 0.273 nan 8.230 nan 0.000 0.478 89 H N 0.582 119.673 119.070 0.035 0.000 2.588 89 H HA 0.084 4.637 4.556 -0.005 0.000 0.223 89 H C 1.024 176.440 175.328 0.148 0.000 1.804 89 H CA -0.053 56.040 56.048 0.075 0.000 1.269 89 H CB 0.610 30.384 29.762 0.021 0.000 1.670 89 H HN 0.279 nan 8.280 nan 0.000 0.539 90 S N 2.186 117.953 115.700 0.110 0.000 2.428 90 S HA -0.160 4.307 4.470 -0.006 0.000 0.230 90 S C 1.746 176.393 174.600 0.078 0.000 1.014 90 S CA 0.082 58.341 58.200 0.098 0.000 0.957 90 S CB -0.418 62.803 63.200 0.035 0.000 0.784 90 S HN 0.515 nan 8.310 nan 0.000 0.499 91 F N 2.683 122.605 119.950 -0.046 0.000 2.333 91 F HA 0.104 4.627 4.527 -0.007 0.000 0.300 91 F C 2.460 178.187 175.800 -0.123 0.000 1.083 91 F CA 0.491 58.494 58.000 0.005 0.000 1.395 91 F CB -0.461 38.602 39.000 0.106 0.000 1.056 91 F HN 0.316 nan 8.300 nan 0.000 0.529 92 A N -0.680 121.976 122.820 -0.273 0.000 1.898 92 A HA -0.198 4.119 4.320 -0.006 0.000 0.216 92 A C 2.127 179.621 177.584 -0.149 0.000 1.181 92 A CA 1.693 53.561 52.037 -0.281 0.000 0.620 92 A CB -1.022 17.679 19.000 -0.499 0.000 0.819 92 A HN 0.477 nan 8.150 nan 0.000 0.442 93 H N -0.409 118.625 119.070 -0.060 0.000 2.357 93 H HA -0.107 4.445 4.556 -0.006 0.000 0.301 93 H C 1.689 177.013 175.328 -0.008 0.000 1.082 93 H CA 1.768 57.863 56.048 0.078 0.000 1.342 93 H CB -0.205 29.604 29.762 0.078 0.000 1.389 93 H HN 0.449 nan 8.280 nan 0.000 0.511 94 D N 0.544 120.934 120.400 -0.016 0.000 2.104 94 D HA -0.133 4.503 4.640 -0.006 0.000 0.194 94 D C 2.271 178.474 176.300 -0.162 0.000 0.994 94 D CA 0.541 54.440 54.000 -0.167 0.000 0.830 94 D CB -0.279 40.250 40.800 -0.452 0.000 0.959 94 D HN 0.112 nan 8.370 nan 0.000 0.452 95 L N 0.453 121.564 121.223 -0.187 0.000 2.027 95 L HA -0.001 4.335 4.340 -0.006 0.000 0.206 95 L C 2.124 178.922 176.870 -0.120 0.000 1.074 95 L CA 1.717 56.483 54.840 -0.125 0.000 0.745 95 L CB -0.950 41.089 42.059 -0.033 0.000 0.898 95 L HN 0.010 nan 8.230 nan 0.000 0.433 96 A N -1.438 121.334 122.820 -0.080 0.000 1.908 96 A HA -0.322 3.994 4.320 -0.006 0.000 0.218 96 A C 2.324 179.900 177.584 -0.013 0.000 1.181 96 A CA 2.098 54.113 52.037 -0.037 0.000 0.627 96 A CB -1.211 17.864 19.000 0.125 0.000 0.818 96 A HN 0.630 nan 8.150 nan 0.000 0.445 97 Y N 0.426 120.558 120.300 -0.280 0.000 2.163 97 Y HA 0.025 4.571 4.550 -0.006 0.000 0.288 97 Y C 2.600 178.341 175.900 -0.265 0.000 1.136 97 Y CA 1.126 58.888 58.100 -0.563 0.000 1.147 97 Y CB -0.604 37.318 38.460 -0.897 0.000 0.987 97 Y HN 0.306 nan 8.280 nan 0.000 0.509 98 A N 0.887 123.553 122.820 -0.256 0.000 1.845 98 A HA -0.164 4.152 4.320 -0.006 0.000 0.215 98 A C 2.137 179.562 177.584 -0.264 0.000 1.195 98 A CA 1.781 53.660 52.037 -0.263 0.000 0.616 98 A CB -1.239 17.696 19.000 -0.110 0.000 0.832 98 A HN 0.470 nan 8.150 nan 0.000 0.443 99 L N -0.628 120.475 121.223 -0.199 0.000 2.197 99 L HA -0.251 4.086 4.340 -0.006 0.000 0.215 99 L C 2.830 179.587 176.870 -0.188 0.000 1.095 99 L CA 2.139 56.876 54.840 -0.172 0.000 0.764 99 L CB -1.609 40.347 42.059 -0.172 0.000 0.897 99 L HN 0.511 nan 8.230 nan 0.000 0.436 100 A N -1.455 121.225 122.820 -0.234 0.000 1.935 100 A HA -0.034 4.283 4.320 -0.006 0.000 0.214 100 A C 2.368 179.809 177.584 -0.238 0.000 1.178 100 A CA 1.034 52.944 52.037 -0.212 0.000 0.640 100 A CB -0.337 18.555 19.000 -0.179 0.000 0.825 100 A HN 0.195 nan 8.150 nan 0.000 0.447 101 V N 0.499 120.209 119.914 -0.339 0.000 2.323 101 V HA -0.237 3.880 4.120 -0.006 0.000 0.244 101 V C 2.329 178.258 176.094 -0.274 0.000 1.041 101 V CA 2.098 64.202 62.300 -0.326 0.000 1.025 101 V CB -0.948 30.637 31.823 -0.398 0.000 0.656 101 V HN 0.631 nan 8.190 nan 0.000 0.451 102 E N 0.267 120.322 120.200 -0.242 0.000 2.086 102 E HA -0.346 4.000 4.350 -0.006 0.000 0.200 102 E C 2.201 178.695 176.600 -0.175 0.000 1.012 102 E CA 1.732 58.012 56.400 -0.200 0.000 0.812 102 E CB -0.257 29.349 29.700 -0.156 0.000 0.743 102 E HN 0.396 nan 8.360 nan 0.000 0.453 103 K N 1.070 121.378 120.400 -0.153 0.000 2.001 103 K HA -0.162 4.154 4.320 -0.006 0.000 0.214 103 K C 2.063 178.585 176.600 -0.130 0.000 1.050 103 K CA 1.170 57.384 56.287 -0.122 0.000 0.934 103 K CB -0.515 31.920 32.500 -0.108 0.000 0.718 103 K HN 0.055 nan 8.250 nan 0.000 0.443 104 L N 0.169 121.301 121.223 -0.152 0.000 1.956 104 L HA -0.203 4.134 4.340 -0.006 0.000 0.216 104 L C 1.271 178.041 176.870 -0.167 0.000 1.073 104 L CA 1.248 55.998 54.840 -0.151 0.000 0.762 104 L CB -0.479 41.479 42.059 -0.168 0.000 0.889 104 L HN 0.279 nan 8.230 nan 0.000 0.433 105 L N -1.195 119.889 121.223 -0.230 0.000 2.888 105 L HA 0.409 4.745 4.340 -0.006 0.000 0.237 105 L C 1.002 177.746 176.870 -0.210 0.000 1.288 105 L CA -0.097 54.593 54.840 -0.251 0.000 1.110 105 L CB -1.151 40.671 42.059 -0.396 0.000 1.441 105 L HN 0.176 nan 8.230 nan 0.000 0.474 106 G N 0.048 108.754 108.800 -0.156 0.000 2.441 106 G HA2 -0.140 3.817 3.960 -0.006 0.000 0.298 106 G HA3 -0.140 3.817 3.960 -0.006 0.000 0.298 106 G C 0.463 175.286 174.900 -0.128 0.000 0.949 106 G CA 0.458 45.484 45.100 -0.123 0.000 1.072 106 G HN 1.115 nan 8.290 nan 0.000 0.512 107 A N -0.781 121.949 122.820 -0.150 0.000 2.327 107 A HA 0.787 5.104 4.320 -0.006 0.000 0.283 107 A C 0.494 178.018 177.584 -0.101 0.000 1.127 107 A CA 0.112 52.066 52.037 -0.139 0.000 0.810 107 A CB 1.506 20.402 19.000 -0.173 0.000 1.066 107 A HN 1.868 nan 8.150 nan 0.000 0.492 108 V N 1.691 121.556 119.914 -0.082 0.000 2.357 108 V HA 0.620 4.737 4.120 -0.006 0.000 0.284 108 V C -0.305 175.757 176.094 -0.053 0.000 1.018 108 V CA -0.696 61.568 62.300 -0.061 0.000 0.841 108 V CB 0.774 32.567 31.823 -0.050 0.000 0.991 108 V HN 0.609 nan 8.190 nan 0.000 0.437 109 V N 6.979 126.865 119.914 -0.046 0.000 2.470 109 V HA 0.310 4.427 4.120 -0.006 0.000 0.276 109 V C -1.600 174.480 176.094 -0.024 0.000 1.040 109 V CA -1.131 61.148 62.300 -0.036 0.000 1.008 109 V CB 0.299 32.104 31.823 -0.031 0.000 0.990 109 V HN 0.846 nan 8.190 nan 0.000 0.477 110 P HA 0.087 nan 4.420 nan 0.000 0.269 110 P C -1.683 175.616 177.300 -0.002 0.000 1.211 110 P CA -1.061 62.031 63.100 -0.013 0.000 0.781 110 P CB -0.035 31.657 31.700 -0.013 0.000 0.877 111 P HA -0.179 nan 4.420 nan 0.000 0.215 111 P C 1.434 178.747 177.300 0.022 0.000 1.157 111 P CA 1.656 64.761 63.100 0.010 0.000 0.868 111 P CB 0.087 31.789 31.700 0.004 0.000 0.788 112 R N 0.205 120.717 120.500 0.020 0.000 2.152 112 R HA -0.041 4.296 4.340 -0.006 0.000 0.232 112 R C 2.203 178.528 176.300 0.043 0.000 1.117 112 R CA 1.464 57.583 56.100 0.032 0.000 0.981 112 R CB -0.690 29.626 30.300 0.026 0.000 0.870 112 R HN 0.096 nan 8.270 nan 0.000 0.451 113 A N 0.386 123.224 122.820 0.030 0.000 1.935 113 A HA -0.090 4.227 4.320 -0.006 0.000 0.214 113 A C 1.989 179.604 177.584 0.050 0.000 1.178 113 A CA 1.051 53.109 52.037 0.035 0.000 0.640 113 A CB -0.404 18.599 19.000 0.005 0.000 0.825 113 A HN 0.509 nan 8.150 nan 0.000 0.447 114 E N -0.325 119.898 120.200 0.038 0.000 2.110 114 E HA -0.153 4.193 4.350 -0.006 0.000 0.193 114 E C 1.766 178.404 176.600 0.063 0.000 0.988 114 E CA 1.636 58.058 56.400 0.038 0.000 0.804 114 E CB -0.033 29.683 29.700 0.027 0.000 0.745 114 E HN 0.577 nan 8.360 nan 0.000 0.458 115 T N 1.137 115.740 114.554 0.083 0.000 2.812 115 T HA -0.029 4.318 4.350 -0.006 0.000 0.264 115 T C 1.910 176.672 174.700 0.104 0.000 1.042 115 T CA 0.697 62.867 62.100 0.116 0.000 1.140 115 T CB -0.027 68.903 68.868 0.103 0.000 0.870 115 T HN 0.175 nan 8.240 nan 0.000 0.445 116 I N 0.627 121.254 120.570 0.096 0.000 2.546 116 I HA -0.080 4.087 4.170 -0.006 0.000 0.255 116 I C 2.667 178.844 176.117 0.100 0.000 1.163 116 I CA 1.094 62.454 61.300 0.101 0.000 1.457 116 I CB -0.222 37.853 38.000 0.124 0.000 1.092 116 I HN 0.141 nan 8.210 nan 0.000 0.434 117 R N 0.182 120.761 120.500 0.131 0.000 2.119 117 R HA -0.094 4.242 4.340 -0.006 0.000 0.222 117 R C 2.303 178.668 176.300 0.107 0.000 1.088 117 R CA 1.283 57.505 56.100 0.204 0.000 0.984 117 R CB -0.160 30.282 30.300 0.237 0.000 0.884 117 R HN 0.367 nan 8.270 nan 0.000 0.447 118 V N -1.606 118.342 119.914 0.057 0.000 2.591 118 V HA -0.058 4.058 4.120 -0.006 0.000 0.249 118 V C 1.897 178.025 176.094 0.055 0.000 1.053 118 V CA 1.316 63.651 62.300 0.060 0.000 1.068 118 V CB -0.443 31.364 31.823 -0.027 0.000 0.689 118 V HN 0.183 nan 8.190 nan 0.000 0.462 119 I N -0.199 120.390 120.570 0.033 0.000 2.286 119 I HA -0.149 4.018 4.170 -0.006 0.000 0.248 119 I C 2.646 178.717 176.117 -0.077 0.000 1.115 119 I CA 1.428 62.741 61.300 0.021 0.000 1.392 119 I CB -0.238 37.808 38.000 0.076 0.000 1.065 119 I HN 0.301 nan 8.210 nan 0.000 0.418 120 L N 0.394 121.481 121.223 -0.227 0.000 2.109 120 L HA -0.176 4.161 4.340 -0.006 0.000 0.207 120 L C 2.266 178.792 176.870 -0.574 0.000 1.086 120 L CA 1.552 56.056 54.840 -0.561 0.000 0.760 120 L CB -1.303 40.116 42.059 -1.066 0.000 0.910 120 L HN 0.332 nan 8.230 nan 0.000 0.437 121 N N 0.400 118.904 118.700 -0.327 0.000 2.058 121 N HA -0.202 4.535 4.740 -0.006 0.000 0.191 121 N C 1.625 177.288 175.510 0.255 0.000 1.037 121 N CA 1.418 54.529 53.050 0.102 0.000 0.848 121 N CB 0.129 38.822 38.487 0.344 0.000 1.021 121 N HN 0.183 nan 8.380 nan 0.000 0.422 122 E N -0.124 120.162 120.200 0.144 0.000 2.274 122 E HA -0.075 4.272 4.350 -0.006 0.000 0.194 122 E C 1.860 178.482 176.600 0.037 0.000 0.996 122 E CA 0.175 56.623 56.400 0.081 0.000 0.840 122 E CB -0.217 29.511 29.700 0.046 0.000 0.772 122 E HN 0.329 nan 8.360 nan 0.000 0.491 123 L N 0.671 121.912 121.223 0.029 0.000 2.109 123 L HA -0.045 4.291 4.340 -0.006 0.000 0.207 123 L C 2.407 179.387 176.870 0.183 0.000 1.086 123 L CA 1.171 56.013 54.840 0.004 0.000 0.760 123 L CB -0.401 41.561 42.059 -0.162 0.000 0.910 123 L HN -0.016 nan 8.230 nan 0.000 0.437 124 S N -0.934 114.975 115.700 0.348 0.000 2.402 124 S HA -0.190 4.277 4.470 -0.006 0.000 0.229 124 S C 2.260 177.064 174.600 0.339 0.000 1.021 124 S CA 1.083 59.578 58.200 0.491 0.000 0.974 124 S CB -0.168 63.371 63.200 0.564 0.000 0.800 124 S HN 0.414 nan 8.310 nan 0.000 0.484 125 R N 0.468 121.010 120.500 0.070 0.000 2.066 125 R HA 0.045 4.382 4.340 -0.006 0.000 0.232 125 R C 2.147 178.244 176.300 -0.339 0.000 1.131 125 R CA 1.453 57.246 56.100 -0.511 0.000 0.955 125 R CB -0.363 29.615 30.300 -0.535 0.000 0.851 125 R HN 0.414 nan 8.270 nan 0.000 0.432 126 L N 0.302 121.447 121.223 -0.130 0.000 2.201 126 L HA -0.046 4.291 4.340 -0.006 0.000 0.212 126 L C 2.625 179.485 176.870 -0.018 0.000 1.105 126 L CA 0.939 55.743 54.840 -0.060 0.000 0.775 126 L CB -0.533 41.505 42.059 -0.037 0.000 0.913 126 L HN 0.337 nan 8.230 nan 0.000 0.440 127 A N -0.537 122.296 122.820 0.023 0.000 1.930 127 A HA -0.203 4.114 4.320 -0.006 0.000 0.217 127 A C 2.558 180.175 177.584 0.055 0.000 1.175 127 A CA 1.977 54.049 52.037 0.057 0.000 0.627 127 A CB -0.438 18.648 19.000 0.144 0.000 0.815 127 A HN 0.376 nan 8.150 nan 0.000 0.443 128 S N -1.736 113.980 115.700 0.027 0.000 2.425 128 S HA -0.100 4.367 4.470 -0.006 0.000 0.225 128 S C 1.970 176.644 174.600 0.123 0.000 1.024 128 S CA 0.901 59.130 58.200 0.049 0.000 0.951 128 S CB -0.499 62.702 63.200 0.001 0.000 0.796 128 S HN 0.652 nan 8.310 nan 0.000 0.498 129 H N 1.428 120.499 119.070 0.002 0.000 2.395 129 H HA 0.184 4.737 4.556 -0.005 0.000 0.299 129 H C 2.010 177.361 175.328 0.039 0.000 1.070 129 H CA 1.112 57.179 56.048 0.032 0.000 1.356 129 H CB -0.567 29.170 29.762 -0.042 0.000 1.401 129 H HN 0.327 nan 8.280 nan 0.000 0.524 130 L N -0.150 121.132 121.223 0.099 0.000 2.191 130 L HA -0.144 4.193 4.340 -0.006 0.000 0.212 130 L C 2.236 179.132 176.870 0.042 0.000 1.103 130 L CA 0.606 55.440 54.840 -0.010 0.000 0.769 130 L CB -0.117 41.911 42.059 -0.051 0.000 0.908 130 L HN 0.119 nan 8.230 nan 0.000 0.438 131 V N -0.893 119.091 119.914 0.117 0.000 2.488 131 V HA -0.271 3.846 4.120 -0.006 0.000 0.246 131 V C 2.079 178.294 176.094 0.201 0.000 1.046 131 V CA 1.512 63.910 62.300 0.163 0.000 1.053 131 V CB -0.477 31.455 31.823 0.181 0.000 0.679 131 V HN 0.393 nan 8.190 nan 0.000 0.458 132 F N 0.813 120.806 119.950 0.072 0.000 2.186 132 F HA -0.114 4.409 4.527 -0.006 0.000 0.299 132 F C 1.949 177.751 175.800 0.002 0.000 1.090 132 F CA 1.621 59.649 58.000 0.047 0.000 1.307 132 F CB -0.292 38.727 39.000 0.031 0.000 1.019 132 F HN 0.145 nan 8.300 nan 0.000 0.489 133 L N 0.902 121.994 121.223 -0.219 0.000 2.027 133 L HA 0.116 4.452 4.340 -0.006 0.000 0.206 133 L C 2.442 179.233 176.870 -0.131 0.000 1.074 133 L CA 2.311 56.926 54.840 -0.374 0.000 0.745 133 L CB -1.613 40.278 42.059 -0.281 0.000 0.898 133 L HN 0.188 nan 8.230 nan 0.000 0.433 134 G N -1.506 107.323 108.800 0.049 0.000 2.422 134 G HA2 -0.295 3.661 3.960 -0.006 0.000 0.218 134 G HA3 -0.295 3.661 3.960 -0.006 0.000 0.218 134 G C 1.412 176.518 174.900 0.343 0.000 1.146 134 G CA 1.237 46.514 45.100 0.296 0.000 0.769 134 G HN 0.544 nan 8.290 nan 0.000 0.547 135 T N -1.922 112.735 114.554 0.171 0.000 3.160 135 T HA 0.271 4.618 4.350 -0.006 0.000 0.257 135 T C 2.122 176.837 174.700 0.023 0.000 1.147 135 T CA 1.116 63.281 62.100 0.109 0.000 1.064 135 T CB 0.429 69.366 68.868 0.115 0.000 0.949 135 T HN 0.193 nan 8.240 nan 0.000 0.526 136 G N 1.379 110.157 108.800 -0.036 0.000 2.510 136 G HA2 0.171 4.128 3.960 -0.006 0.000 0.212 136 G HA3 0.171 4.128 3.960 -0.006 0.000 0.212 136 G C 1.325 176.342 174.900 0.194 0.000 1.151 136 G CA -0.177 44.920 45.100 -0.006 0.000 0.817 136 G HN 0.501 nan 8.290 nan 0.000 0.534 137 L N 0.076 121.459 121.223 0.267 0.000 2.456 137 L HA 0.059 4.395 4.340 -0.006 0.000 0.224 137 L C 2.358 179.273 176.870 0.075 0.000 1.148 137 L CA 0.033 55.020 54.840 0.245 0.000 0.825 137 L CB -0.082 42.211 42.059 0.389 0.000 0.937 137 L HN 0.138 nan 8.230 nan 0.000 0.450 138 L N -0.999 120.224 121.223 -0.000 0.000 2.298 138 L HA -0.036 4.301 4.340 -0.006 0.000 0.209 138 L C 1.904 178.737 176.870 -0.062 0.000 1.084 138 L CA 1.376 56.135 54.840 -0.136 0.000 0.816 138 L CB -0.435 41.464 42.059 -0.265 0.000 0.967 138 L HN 0.079 nan 8.230 nan 0.000 0.460 139 D N -0.812 119.587 120.400 -0.002 0.000 2.312 139 D HA -0.082 4.554 4.640 -0.006 0.000 0.211 139 D C 1.980 178.299 176.300 0.032 0.000 0.964 139 D CA 0.754 54.774 54.000 0.032 0.000 0.877 139 D CB 0.388 41.239 40.800 0.084 0.000 0.924 139 D HN 0.205 nan 8.370 nan 0.000 0.515 140 L N -1.268 119.950 121.223 -0.007 0.000 2.640 140 L HA 0.247 4.583 4.340 -0.006 0.000 0.230 140 L C 1.314 178.145 176.870 -0.066 0.000 1.123 140 L CA 0.591 55.396 54.840 -0.058 0.000 0.900 140 L CB 0.317 42.230 42.059 -0.244 0.000 1.146 140 L HN 0.146 nan 8.230 nan 0.000 0.484 141 G N -0.030 108.741 108.800 -0.048 0.000 2.212 141 G HA2 -0.350 3.607 3.960 -0.006 0.000 0.266 141 G HA3 -0.350 3.607 3.960 -0.006 0.000 0.266 141 G C 0.528 175.407 174.900 -0.034 0.000 0.978 141 G CA 0.143 45.217 45.100 -0.043 0.000 0.632 141 G HN 0.730 nan 8.290 nan 0.000 0.537 142 A N 0.041 122.843 122.820 -0.031 0.000 2.457 142 A HA 0.681 4.997 4.320 -0.006 0.000 0.298 142 A C 1.298 178.934 177.584 0.087 0.000 1.288 142 A CA 0.373 52.416 52.037 0.011 0.000 0.956 142 A CB 0.125 19.116 19.000 -0.015 0.000 1.135 142 A HN 0.632 nan 8.150 nan 0.000 0.535 143 L N 2.391 123.662 121.223 0.081 0.000 2.375 143 L HA 0.013 4.350 4.340 -0.006 0.000 0.215 143 L C 2.447 179.460 176.870 0.238 0.000 1.108 143 L CA 1.861 56.785 54.840 0.140 0.000 0.830 143 L CB -0.364 41.727 42.059 0.054 0.000 0.959 143 L HN 0.696 nan 8.230 nan 0.000 0.457 144 T N -0.094 114.572 114.554 0.186 0.000 2.770 144 T HA -0.036 4.310 4.350 -0.006 0.000 0.263 144 T C -0.586 174.343 174.700 0.381 0.000 1.039 144 T CA 1.134 63.376 62.100 0.236 0.000 1.142 144 T CB -0.833 68.146 68.868 0.185 0.000 0.868 144 T HN 0.163 nan 8.240 nan 0.000 0.435 145 P HA 0.046 nan 4.420 nan 0.000 0.230 145 P C 0.931 178.493 177.300 0.437 0.000 1.158 145 P CA 0.496 63.772 63.100 0.294 0.000 0.769 145 P CB -0.106 31.653 31.700 0.098 0.000 0.807 146 F N -0.715 119.400 119.950 0.274 0.000 2.147 146 F HA 0.008 4.532 4.527 -0.005 0.000 0.291 146 F C 1.978 177.949 175.800 0.285 0.000 1.093 146 F CA 0.602 58.760 58.000 0.264 0.000 1.263 146 F CB -0.861 38.250 39.000 0.185 0.000 1.036 146 F HN -0.228 nan 8.300 nan 0.000 0.481 147 F N -0.307 119.715 119.950 0.119 0.000 2.346 147 F HA -0.254 4.270 4.527 -0.005 0.000 0.301 147 F C 1.412 177.156 175.800 -0.093 0.000 1.070 147 F CA 1.419 59.367 58.000 -0.086 0.000 1.407 147 F CB -0.419 38.555 39.000 -0.044 0.000 1.072 147 F HN 0.092 nan 8.300 nan 0.000 0.543 148 Y N -0.380 119.943 120.300 0.038 0.000 2.231 148 Y HA 0.085 4.632 4.550 -0.006 0.000 0.294 148 Y C 2.541 178.425 175.900 -0.025 0.000 1.120 148 Y CA 1.060 59.163 58.100 0.005 0.000 1.141 148 Y CB -1.179 37.356 38.460 0.125 0.000 1.022 148 Y HN 0.045 nan 8.280 nan 0.000 0.523 149 A N -0.451 122.486 122.820 0.196 0.000 1.978 149 A HA -0.262 4.054 4.320 -0.006 0.000 0.220 149 A C 2.109 179.631 177.584 -0.102 0.000 1.170 149 A CA 1.688 53.748 52.037 0.039 0.000 0.636 149 A CB -1.368 17.649 19.000 0.028 0.000 0.810 149 A HN 0.556 nan 8.150 nan 0.000 0.448 150 F N 0.130 119.843 119.950 -0.396 0.000 2.325 150 F HA -0.051 4.473 4.527 -0.005 0.000 0.299 150 F C 2.252 177.871 175.800 -0.302 0.000 1.090 150 F CA 1.606 59.364 58.000 -0.404 0.000 1.392 150 F CB -0.048 38.597 39.000 -0.591 0.000 1.053 150 F HN 0.219 nan 8.300 nan 0.000 0.521 151 R N 0.154 120.532 120.500 -0.203 0.000 2.119 151 R HA -0.086 4.251 4.340 -0.006 0.000 0.222 151 R C 1.937 178.149 176.300 -0.148 0.000 1.088 151 R CA 1.386 57.362 56.100 -0.207 0.000 0.984 151 R CB -0.138 30.038 30.300 -0.207 0.000 0.884 151 R HN 0.247 nan 8.270 nan 0.000 0.447 152 E N 0.433 120.578 120.200 -0.092 0.000 2.017 152 E HA -0.217 4.130 4.350 -0.006 0.000 0.193 152 E C 1.989 178.519 176.600 -0.116 0.000 0.997 152 E CA 1.671 58.030 56.400 -0.069 0.000 0.804 152 E CB -0.164 29.512 29.700 -0.041 0.000 0.757 152 E HN 0.219 nan 8.360 nan 0.000 0.448 153 R N 0.847 121.249 120.500 -0.163 0.000 2.117 153 R HA -0.214 4.123 4.340 -0.006 0.000 0.243 153 R C 1.720 177.899 176.300 -0.202 0.000 1.143 153 R CA 1.491 57.490 56.100 -0.169 0.000 0.968 153 R CB -0.066 30.114 30.300 -0.200 0.000 0.863 153 R HN 0.121 nan 8.270 nan 0.000 0.444 154 E N -0.168 119.850 120.200 -0.304 0.000 2.150 154 E HA -0.102 4.245 4.350 -0.006 0.000 0.193 154 E C 1.803 178.329 176.600 -0.123 0.000 0.985 154 E CA 1.629 57.872 56.400 -0.261 0.000 0.814 154 E CB -0.068 29.437 29.700 -0.324 0.000 0.752 154 E HN 0.442 nan 8.360 nan 0.000 0.466 155 T N 1.129 115.626 114.554 -0.095 0.000 2.985 155 T HA 0.061 4.407 4.350 -0.006 0.000 0.266 155 T C 2.030 176.709 174.700 -0.034 0.000 1.076 155 T CA 0.299 62.375 62.100 -0.039 0.000 1.135 155 T CB 0.104 68.952 68.868 -0.035 0.000 0.890 155 T HN 0.105 nan 8.240 nan 0.000 0.480 156 I N 0.705 121.242 120.570 -0.054 0.000 2.353 156 I HA -0.043 4.123 4.170 -0.006 0.000 0.248 156 I C 2.133 178.262 176.117 0.020 0.000 1.119 156 I CA 1.049 62.314 61.300 -0.057 0.000 1.417 156 I CB -0.191 37.792 38.000 -0.028 0.000 1.078 156 I HN 0.225 nan 8.210 nan 0.000 0.421 157 L N 0.080 121.337 121.223 0.057 0.000 2.109 157 L HA -0.216 4.121 4.340 -0.006 0.000 0.207 157 L C 2.302 179.229 176.870 0.095 0.000 1.086 157 L CA 1.141 56.049 54.840 0.114 0.000 0.760 157 L CB -0.740 41.262 42.059 -0.095 0.000 0.910 157 L HN 0.277 nan 8.230 nan 0.000 0.437 158 D N 0.814 121.239 120.400 0.041 0.000 2.149 158 D HA -0.217 4.419 4.640 -0.006 0.000 0.194 158 D C 2.301 178.728 176.300 0.211 0.000 1.001 158 D CA 1.468 55.508 54.000 0.067 0.000 0.849 158 D CB -0.038 40.813 40.800 0.085 0.000 0.939 158 D HN 0.225 nan 8.370 nan 0.000 0.449 159 L N -0.728 120.612 121.223 0.194 0.000 2.046 159 L HA -0.175 4.161 4.340 -0.006 0.000 0.208 159 L C 2.541 179.513 176.870 0.170 0.000 1.077 159 L CA 0.748 55.739 54.840 0.251 0.000 0.747 159 L CB -0.450 41.620 42.059 0.018 0.000 0.896 159 L HN 0.026 nan 8.230 nan 0.000 0.432 160 F N 0.327 120.320 119.950 0.072 0.000 2.051 160 F HA -0.254 4.269 4.527 -0.007 0.000 0.296 160 F C 2.665 178.447 175.800 -0.029 0.000 1.122 160 F CA 1.764 59.717 58.000 -0.079 0.000 1.201 160 F CB -0.676 38.264 39.000 -0.100 0.000 0.978 160 F HN 0.115 nan 8.300 nan 0.000 0.472 161 E N -0.948 119.363 120.200 0.186 0.000 2.273 161 E HA -0.269 4.078 4.350 -0.006 0.000 0.198 161 E C 2.086 178.689 176.600 0.005 0.000 1.002 161 E CA 1.460 57.890 56.400 0.051 0.000 0.828 161 E CB -0.331 29.342 29.700 -0.046 0.000 0.747 161 E HN 0.529 nan 8.360 nan 0.000 0.491 162 W N -0.274 121.041 121.300 0.025 0.000 2.353 162 W HA -0.199 4.457 4.660 -0.007 0.000 0.319 162 W C 2.463 178.960 176.519 -0.037 0.000 1.207 162 W CA 1.386 58.742 57.345 0.018 0.000 1.291 162 W CB -0.426 29.079 29.460 0.075 0.000 1.159 162 W HN 0.065 nan 8.180 nan 0.000 0.478 163 V N -0.249 119.732 119.914 0.111 0.000 2.535 163 V HA -0.106 4.010 4.120 -0.006 0.000 0.246 163 V C 1.888 177.904 176.094 -0.130 0.000 1.045 163 V CA 2.478 64.700 62.300 -0.129 0.000 1.058 163 V CB -0.558 30.936 31.823 -0.548 0.000 0.689 163 V HN 0.270 nan 8.190 nan 0.000 0.461 164 T N -3.826 110.670 114.554 -0.097 0.000 3.023 164 T HA 0.343 4.690 4.350 -0.006 0.000 0.253 164 T C 1.698 176.457 174.700 0.098 0.000 1.038 164 T CA 1.010 63.105 62.100 -0.007 0.000 0.962 164 T CB 0.448 69.319 68.868 0.006 0.000 1.018 164 T HN 1.544 nan 8.240 nan 0.000 0.521 165 G N 0.807 109.652 108.800 0.074 0.000 2.189 165 G HA2 -0.257 3.699 3.960 -0.006 0.000 0.267 165 G HA3 -0.257 3.699 3.960 -0.006 0.000 0.267 165 G C -0.163 174.785 174.900 0.079 0.000 0.975 165 G CA 0.575 45.711 45.100 0.061 0.000 0.644 165 G HN 0.752 nan 8.290 nan 0.000 0.537 166 Q N -1.660 118.215 119.800 0.125 0.000 2.423 166 Q HA 0.637 4.973 4.340 -0.006 0.000 0.278 166 Q C 1.196 177.280 176.000 0.140 0.000 1.097 166 Q CA -1.097 54.787 55.803 0.136 0.000 0.809 166 Q CB 1.198 30.030 28.738 0.156 0.000 1.391 166 Q HN 0.147 nan 8.270 nan 0.000 0.428 167 R N 0.643 121.180 120.500 0.061 0.000 2.090 167 R HA 0.160 4.497 4.340 -0.006 0.000 0.219 167 R C -0.061 175.933 176.300 -0.510 0.000 1.100 167 R CA 0.911 56.909 56.100 -0.171 0.000 0.991 167 R CB 0.335 30.474 30.300 -0.268 0.000 0.893 167 R HN 0.347 nan 8.270 nan 0.000 0.443 168 F N -0.940 118.871 119.950 -0.232 0.000 2.598 168 F HA 0.390 4.914 4.527 -0.006 0.000 0.327 168 F C 0.824 176.245 175.800 -0.632 0.000 1.057 168 F CA -1.370 56.264 58.000 -0.609 0.000 0.957 168 F CB 0.541 39.092 39.000 -0.750 0.000 1.278 168 F HN 0.065 nan 8.300 nan 0.000 0.484 169 H N -1.627 117.209 119.070 -0.391 0.000 3.047 169 H HA -0.197 4.355 4.556 -0.006 0.000 0.263 169 H C -0.193 175.007 175.328 -0.213 0.000 1.168 169 H CA 0.375 56.270 56.048 -0.254 0.000 1.152 169 H CB -2.591 27.125 29.762 -0.077 0.000 1.278 169 H HN 0.825 nan 8.280 nan 0.000 0.339 170 H N 0.229 119.359 119.070 0.101 0.000 3.223 170 H HA 0.059 4.611 4.556 -0.006 0.000 0.287 170 H C 0.995 176.425 175.328 0.171 0.000 0.910 170 H CA 0.558 56.680 56.048 0.124 0.000 1.406 170 H CB 0.255 30.077 29.762 0.100 0.000 1.377 170 H HN 0.158 nan 8.280 nan 0.000 0.556 171 N N 3.060 121.925 118.700 0.276 0.000 3.298 171 N HA -0.015 4.722 4.740 -0.006 0.000 0.292 171 N C -0.471 175.201 175.510 0.269 0.000 1.271 171 N CA -0.042 53.135 53.050 0.212 0.000 1.184 171 N CB -0.462 38.118 38.487 0.155 0.000 1.452 171 N HN 0.677 nan 8.380 nan 0.000 0.534 172 Y N 1.439 121.824 120.300 0.141 0.000 2.594 172 Y HA 0.408 4.956 4.550 -0.003 0.000 0.283 172 Y C 0.783 176.745 175.900 0.104 0.000 1.140 172 Y CA -0.224 57.965 58.100 0.148 0.000 1.261 172 Y CB 0.026 38.623 38.460 0.228 0.000 1.358 172 Y HN 0.188 nan 8.280 nan 0.000 0.513 173 I N 2.707 123.288 120.570 0.018 0.000 2.752 173 I HA 0.061 4.227 4.170 -0.006 0.000 0.287 173 I C -0.240 175.826 176.117 -0.085 0.000 1.188 173 I CA 0.072 61.306 61.300 -0.110 0.000 1.427 173 I CB 0.175 38.056 38.000 -0.199 0.000 1.365 173 I HN 0.188 nan 8.210 nan 0.000 0.585 174 R N 6.017 126.464 120.500 -0.089 0.000 2.930 174 R HA 0.384 4.720 4.340 -0.006 0.000 0.257 174 R C 0.754 177.046 176.300 -0.014 0.000 1.107 174 R CA -0.835 55.249 56.100 -0.026 0.000 0.999 174 R CB 1.011 31.290 30.300 -0.035 0.000 1.209 174 R HN 0.547 nan 8.270 nan 0.000 0.486 175 I N 0.707 121.298 120.570 0.034 0.000 2.493 175 I HA -0.106 4.060 4.170 -0.006 0.000 0.254 175 I C 1.788 177.873 176.117 -0.055 0.000 1.160 175 I CA 1.836 63.138 61.300 0.002 0.000 1.445 175 I CB -0.968 37.087 38.000 0.092 0.000 1.086 175 I HN 0.774 nan 8.210 nan 0.000 0.433 176 G N -0.778 107.997 108.800 -0.043 0.000 2.744 176 G HA2 0.380 4.337 3.960 -0.006 0.000 0.211 176 G HA3 0.380 4.337 3.960 -0.006 0.000 0.211 176 G C 1.000 175.866 174.900 -0.058 0.000 1.146 176 G CA 0.753 45.816 45.100 -0.063 0.000 0.787 176 G HN 0.527 nan 8.290 nan 0.000 0.534 177 G N -0.864 107.900 108.800 -0.060 0.000 2.445 177 G HA2 0.414 4.370 3.960 -0.006 0.000 0.104 177 G HA3 0.414 4.370 3.960 -0.006 0.000 0.104 177 G C -0.902 173.935 174.900 -0.106 0.000 0.958 177 G CA 0.663 45.726 45.100 -0.062 0.000 1.324 177 G HN 1.195 nan 8.290 nan 0.000 0.549 178 V N -1.309 118.502 119.914 -0.173 0.000 3.087 178 V HA 0.727 4.844 4.120 -0.006 0.000 0.306 178 V C 1.258 177.129 176.094 -0.372 0.000 1.187 178 V CA 0.439 62.496 62.300 -0.405 0.000 0.999 178 V CB 1.674 33.118 31.823 -0.631 0.000 1.049 178 V HN 0.916 nan 8.190 nan 0.000 0.431 179 K N 1.871 121.999 120.400 -0.454 0.000 2.001 179 K HA -0.165 4.151 4.320 -0.006 0.000 0.223 179 K C 0.670 177.238 176.600 -0.053 0.000 1.055 179 K CA 2.688 58.884 56.287 -0.151 0.000 0.965 179 K CB -0.005 32.491 32.500 -0.007 0.000 0.730 179 K HN 0.990 nan 8.250 nan 0.000 0.449 180 E N -0.576 119.629 120.200 0.007 0.000 2.450 180 E HA 0.186 4.533 4.350 -0.006 0.000 0.272 180 E C -1.082 175.603 176.600 0.140 0.000 0.967 180 E CA -1.099 55.350 56.400 0.082 0.000 0.818 180 E CB 0.824 30.597 29.700 0.121 0.000 1.401 180 E HN 0.001 nan 8.360 nan 0.000 0.450 181 D N 0.252 120.720 120.400 0.112 0.000 2.384 181 D HA 0.222 4.858 4.640 -0.006 0.000 0.244 181 D C -0.340 176.042 176.300 0.136 0.000 1.251 181 D CA -0.254 53.815 54.000 0.116 0.000 0.961 181 D CB 0.712 41.553 40.800 0.067 0.000 1.116 181 D HN 0.322 nan 8.370 nan 0.000 0.484 182 L N 0.008 121.282 121.223 0.085 0.000 2.379 182 L HA 0.560 4.896 4.340 -0.006 0.000 0.269 182 L C -2.073 174.824 176.870 0.045 0.000 1.084 182 L CA -1.711 53.136 54.840 0.011 0.000 0.802 182 L CB -0.692 41.296 42.059 -0.118 0.000 1.175 182 L HN 0.179 nan 8.230 nan 0.000 0.448 183 P HA 0.144 nan 4.420 nan 0.000 0.272 183 P C -0.356 176.969 177.300 0.042 0.000 1.240 183 P CA -0.298 62.850 63.100 0.079 0.000 0.791 183 P CB 0.721 32.511 31.700 0.149 0.000 0.978 184 E N 0.049 120.258 120.200 0.014 0.000 2.478 184 E HA -0.120 4.227 4.350 -0.006 0.000 0.198 184 E C 0.784 177.319 176.600 -0.109 0.000 1.046 184 E CA 1.060 57.444 56.400 -0.026 0.000 0.870 184 E CB -0.292 29.399 29.700 -0.016 0.000 0.818 184 E HN 0.581 nan 8.360 nan 0.000 0.527 185 E N -0.974 119.104 120.200 -0.204 0.000 2.501 185 E HA 0.091 4.438 4.350 -0.006 0.000 0.201 185 E C 0.614 176.881 176.600 -0.555 0.000 1.016 185 E CA -0.254 55.857 56.400 -0.481 0.000 0.920 185 E CB 0.096 29.257 29.700 -0.898 0.000 1.023 185 E HN 0.184 nan 8.360 nan 0.000 0.474 186 F N 0.475 120.176 119.950 -0.414 0.000 2.219 186 F HA -0.069 4.455 4.527 -0.005 0.000 0.294 186 F C 1.704 177.340 175.800 -0.275 0.000 1.086 186 F CA 0.874 58.662 58.000 -0.353 0.000 1.330 186 F CB -0.047 38.831 39.000 -0.202 0.000 1.047 186 F HN -0.157 nan 8.300 nan 0.000 0.495 187 V N 2.542 122.285 119.914 -0.286 0.000 2.270 187 V HA -0.165 3.951 4.120 -0.006 0.000 0.245 187 V C -0.425 175.466 176.094 -0.338 0.000 1.043 187 V CA 2.139 64.239 62.300 -0.333 0.000 1.014 187 V CB -2.071 29.671 31.823 -0.135 0.000 0.645 187 V HN 0.211 nan 8.190 nan 0.000 0.447 188 P HA -0.139 nan 4.420 nan 0.000 0.221 188 P C 1.237 178.375 177.300 -0.269 0.000 1.145 188 P CA 1.245 64.206 63.100 -0.232 0.000 0.795 188 P CB 0.081 31.664 31.700 -0.194 0.000 0.775 189 E N -0.385 119.588 120.200 -0.377 0.000 2.086 189 E HA -0.045 4.301 4.350 -0.006 0.000 0.190 189 E C 2.034 178.420 176.600 -0.358 0.000 0.975 189 E CA 0.395 56.584 56.400 -0.351 0.000 0.813 189 E CB -0.974 28.465 29.700 -0.434 0.000 0.768 189 E HN 0.170 nan 8.360 nan 0.000 0.457 190 L N 1.953 122.850 121.223 -0.544 0.000 2.083 190 L HA -0.152 4.185 4.340 -0.006 0.000 0.209 190 L C 1.964 178.652 176.870 -0.302 0.000 1.083 190 L CA 1.786 56.319 54.840 -0.512 0.000 0.752 190 L CB -0.246 41.347 42.059 -0.777 0.000 0.899 190 L HN -0.060 nan 8.230 nan 0.000 0.433 191 K N -0.672 119.570 120.400 -0.264 0.000 2.097 191 K HA -0.183 4.133 4.320 -0.006 0.000 0.206 191 K C 2.111 178.634 176.600 -0.129 0.000 1.049 191 K CA 1.466 57.652 56.287 -0.169 0.000 0.933 191 K CB -0.146 32.266 32.500 -0.146 0.000 0.717 191 K HN 0.317 nan 8.250 nan 0.000 0.442 192 K N 0.764 121.082 120.400 -0.136 0.000 2.057 192 K HA -0.100 4.217 4.320 -0.006 0.000 0.207 192 K C 1.895 178.450 176.600 -0.076 0.000 1.049 192 K CA 0.938 57.170 56.287 -0.092 0.000 0.931 192 K CB -0.073 32.375 32.500 -0.087 0.000 0.714 192 K HN 0.164 nan 8.250 nan 0.000 0.440 193 L N 1.079 122.242 121.223 -0.101 0.000 2.591 193 L HA -0.003 4.334 4.340 -0.006 0.000 0.228 193 L C 0.790 177.616 176.870 -0.074 0.000 1.133 193 L CA 0.019 54.812 54.840 -0.079 0.000 0.880 193 L CB 0.330 42.330 42.059 -0.100 0.000 1.033 193 L HN 0.081 nan 8.230 nan 0.000 0.450 194 L N -0.949 120.225 121.223 -0.083 0.000 2.910 194 L HA 0.184 4.521 4.340 -0.006 0.000 0.252 194 L C 1.268 178.111 176.870 -0.044 0.000 1.195 194 L CA 0.712 55.512 54.840 -0.068 0.000 1.003 194 L CB 0.232 42.236 42.059 -0.093 0.000 1.328 194 L HN 0.158 nan 8.230 nan 0.000 0.540 195 E N -2.367 117.812 120.200 -0.035 0.000 2.500 195 E HA 0.048 4.395 4.350 -0.006 0.000 0.217 195 E C 1.415 178.016 176.600 0.003 0.000 0.848 195 E CA 0.335 56.723 56.400 -0.020 0.000 1.217 195 E CB 0.883 30.564 29.700 -0.032 0.000 1.217 195 E HN 0.110 nan 8.360 nan 0.000 0.573 196 V N 0.817 120.737 119.914 0.010 0.000 3.125 196 V HA 0.105 4.222 4.120 -0.006 0.000 0.249 196 V C 1.766 177.900 176.094 0.067 0.000 1.113 196 V CA 0.405 62.731 62.300 0.044 0.000 1.106 196 V CB 0.103 31.948 31.823 0.036 0.000 0.768 196 V HN 0.248 nan 8.190 nan 0.000 0.468 197 L N 0.375 121.617 121.223 0.033 0.000 2.005 197 L HA -0.010 4.327 4.340 -0.006 0.000 0.207 197 L C 0.097 176.990 176.870 0.038 0.000 1.072 197 L CA 1.859 56.715 54.840 0.026 0.000 0.744 197 L CB -1.841 40.214 42.059 -0.006 0.000 0.895 197 L HN 0.308 nan 8.230 nan 0.000 0.433 198 P HA -0.282 nan 4.420 nan 0.000 0.216 198 P C 1.547 178.889 177.300 0.071 0.000 1.167 198 P CA 1.909 65.037 63.100 0.047 0.000 0.933 198 P CB -0.355 31.373 31.700 0.048 0.000 0.793 199 H N -0.582 118.491 119.070 0.004 0.000 2.326 199 H HA -0.096 4.456 4.556 -0.006 0.000 0.301 199 H C 2.166 177.504 175.328 0.017 0.000 1.081 199 H CA 1.758 57.807 56.048 0.002 0.000 1.334 199 H CB -0.469 29.284 29.762 -0.016 0.000 1.385 199 H HN -0.217 nan 8.280 nan 0.000 0.504 200 R N 0.678 121.032 120.500 -0.242 0.000 2.133 200 R HA -0.161 4.176 4.340 -0.006 0.000 0.245 200 R C 2.648 178.977 176.300 0.049 0.000 1.137 200 R CA 1.781 57.762 56.100 -0.198 0.000 0.947 200 R CB -1.020 29.314 30.300 0.057 0.000 0.865 200 R HN 0.392 nan 8.270 nan 0.000 0.437 201 I N 0.901 121.517 120.570 0.077 0.000 2.145 201 I HA -0.321 3.846 4.170 -0.006 0.000 0.244 201 I C 1.781 177.952 176.117 0.090 0.000 1.075 201 I CA 1.964 63.324 61.300 0.101 0.000 1.332 201 I CB -0.458 37.548 38.000 0.010 0.000 1.033 201 I HN 0.218 nan 8.210 nan 0.000 0.410 202 D N 0.074 120.466 120.400 -0.014 0.000 2.178 202 D HA -0.161 4.476 4.640 -0.006 0.000 0.201 202 D C 2.168 178.430 176.300 -0.065 0.000 0.980 202 D CA 0.845 54.828 54.000 -0.027 0.000 0.842 202 D CB -0.210 40.578 40.800 -0.020 0.000 0.948 202 D HN 0.383 nan 8.370 nan 0.000 0.472 203 E N -0.005 120.073 120.200 -0.202 0.000 2.058 203 E HA -0.178 4.169 4.350 -0.006 0.000 0.194 203 E C 2.213 178.696 176.600 -0.195 0.000 0.997 203 E CA 0.845 57.079 56.400 -0.277 0.000 0.801 203 E CB -0.331 29.059 29.700 -0.517 0.000 0.746 203 E HN 0.501 nan 8.360 nan 0.000 0.450 204 Y N 1.107 121.370 120.300 -0.062 0.000 2.200 204 Y HA -0.149 4.397 4.550 -0.005 0.000 0.290 204 Y C 2.530 178.468 175.900 0.063 0.000 1.137 204 Y CA 1.389 59.507 58.100 0.029 0.000 1.163 204 Y CB -0.348 38.102 38.460 -0.016 0.000 0.988 204 Y HN 0.137 nan 8.280 nan 0.000 0.518 205 E N 0.498 120.787 120.200 0.149 0.000 2.070 205 E HA -0.281 4.066 4.350 -0.006 0.000 0.197 205 E C 2.336 178.993 176.600 0.096 0.000 1.004 205 E CA 1.312 57.758 56.400 0.077 0.000 0.805 205 E CB -0.231 29.489 29.700 0.034 0.000 0.744 205 E HN 0.417 nan 8.360 nan 0.000 0.451 206 A N 0.983 123.841 122.820 0.064 0.000 1.845 206 A HA -0.190 4.126 4.320 -0.006 0.000 0.215 206 A C 2.202 179.822 177.584 0.059 0.000 1.195 206 A CA 1.480 53.548 52.037 0.052 0.000 0.616 206 A CB -0.979 18.028 19.000 0.011 0.000 0.832 206 A HN 0.388 nan 8.150 nan 0.000 0.443 207 L N -1.882 119.357 121.223 0.027 0.000 2.137 207 L HA -0.194 4.143 4.340 -0.006 0.000 0.213 207 L C 2.069 178.849 176.870 -0.149 0.000 1.085 207 L CA 1.985 56.785 54.840 -0.065 0.000 0.760 207 L CB -0.395 41.594 42.059 -0.116 0.000 0.893 207 L HN 0.424 nan 8.230 nan 0.000 0.434 208 F N -2.137 117.753 119.950 -0.100 0.000 2.505 208 F HA 0.191 4.714 4.527 -0.005 0.000 0.289 208 F C 2.203 178.045 175.800 0.070 0.000 1.101 208 F CA 0.602 58.497 58.000 -0.176 0.000 1.446 208 F CB -0.727 38.027 39.000 -0.411 0.000 1.123 208 F HN 0.061 nan 8.300 nan 0.000 0.564 209 A N 0.014 122.970 122.820 0.227 0.000 1.843 209 A HA -0.087 4.230 4.320 -0.006 0.000 0.213 209 A C 1.385 179.139 177.584 0.283 0.000 1.202 209 A CA 0.768 52.956 52.037 0.252 0.000 0.607 209 A CB -0.791 18.304 19.000 0.158 0.000 0.847 209 A HN 0.293 nan 8.150 nan 0.000 0.445 210 E N 2.324 122.635 120.200 0.184 0.000 3.057 210 E HA 0.085 4.432 4.350 -0.006 0.000 0.314 210 E C -0.280 176.423 176.600 0.171 0.000 1.433 210 E CA 0.048 56.542 56.400 0.157 0.000 1.546 210 E CB -0.535 29.221 29.700 0.093 0.000 1.224 210 E HN 0.558 nan 8.360 nan 0.000 0.483 211 S N 1.325 117.194 115.700 0.283 0.000 2.509 211 S HA 0.051 4.517 4.470 -0.006 0.000 0.287 211 S C -1.221 173.521 174.600 0.237 0.000 1.248 211 S CA -1.268 57.127 58.200 0.326 0.000 1.089 211 S CB 0.795 64.348 63.200 0.588 0.000 0.900 211 S HN 0.159 nan 8.310 nan 0.000 0.496 212 P HA -0.014 nan 4.420 nan 0.000 0.196 212 P C 1.227 178.607 177.300 0.133 0.000 1.105 212 P CA 0.459 63.618 63.100 0.097 0.000 0.866 212 P CB 0.001 31.724 31.700 0.038 0.000 0.706 213 I N -1.435 119.207 120.570 0.120 0.000 2.133 213 I HA -0.178 3.989 4.170 -0.006 0.000 0.238 213 I C 2.620 178.879 176.117 0.237 0.000 1.074 213 I CA 1.077 62.459 61.300 0.137 0.000 1.342 213 I CB -1.541 36.523 38.000 0.107 0.000 1.053 213 I HN -0.133 nan 8.210 nan 0.000 0.404 214 F N 0.830 120.837 119.950 0.094 0.000 2.065 214 F HA -0.441 4.082 4.527 -0.006 0.000 0.290 214 F C 2.571 178.537 175.800 0.276 0.000 1.079 214 F CA 2.119 60.219 58.000 0.168 0.000 1.261 214 F CB -1.259 37.831 39.000 0.149 0.000 0.968 214 F HN 0.188 nan 8.300 nan 0.000 0.496 215 Y N 0.313 120.693 120.300 0.133 0.000 2.069 215 Y HA -0.368 4.179 4.550 -0.006 0.000 0.278 215 Y C 2.693 178.512 175.900 -0.135 0.000 1.175 215 Y CA 2.129 60.185 58.100 -0.074 0.000 1.134 215 Y CB -0.488 37.946 38.460 -0.042 0.000 0.965 215 Y HN 0.340 nan 8.280 nan 0.000 0.498 216 E N -0.434 119.892 120.200 0.211 0.000 2.427 216 E HA -0.130 4.217 4.350 -0.006 0.000 0.196 216 E C 1.665 178.296 176.600 0.052 0.000 1.028 216 E CA 0.272 56.733 56.400 0.103 0.000 0.864 216 E CB 0.151 29.878 29.700 0.044 0.000 0.813 216 E HN 0.406 nan 8.360 nan 0.000 0.514 217 R N -0.864 119.657 120.500 0.035 0.000 2.265 217 R HA 0.192 4.529 4.340 -0.006 0.000 0.194 217 R C 1.261 177.539 176.300 -0.036 0.000 0.931 217 R CA 0.828 56.943 56.100 0.026 0.000 1.032 217 R CB 0.775 31.134 30.300 0.098 0.000 0.980 217 R HN 0.120 nan 8.270 nan 0.000 0.497 218 A N 0.282 123.011 122.820 -0.152 0.000 1.977 218 A HA 0.103 4.419 4.320 -0.006 0.000 0.197 218 A C 1.914 179.415 177.584 -0.138 0.000 1.554 218 A CA -0.149 51.777 52.037 -0.184 0.000 1.037 218 A CB 0.047 18.750 19.000 -0.495 0.000 1.083 218 A HN -0.023 nan 8.150 nan 0.000 0.471 219 R N 0.879 121.228 120.500 -0.251 0.000 2.185 219 R HA -0.128 4.208 4.340 -0.006 0.000 0.247 219 R C 1.516 177.721 176.300 -0.158 0.000 1.159 219 R CA 1.758 57.638 56.100 -0.367 0.000 0.988 219 R CB -0.700 29.289 30.300 -0.519 0.000 0.871 219 R HN 0.476 nan 8.270 nan 0.000 0.458 220 G N -1.604 107.154 108.800 -0.070 0.000 3.274 220 G HA2 0.243 4.199 3.960 -0.006 0.000 0.250 220 G HA3 0.243 4.199 3.960 -0.006 0.000 0.250 220 G C -0.494 174.401 174.900 -0.008 0.000 1.024 220 G CA 0.260 45.342 45.100 -0.030 0.000 0.840 220 G HN 0.141 nan 8.290 nan 0.000 0.522 221 V N -2.016 117.897 119.914 -0.002 0.000 2.532 221 V HA 0.852 4.968 4.120 -0.006 0.000 0.295 221 V C 0.898 177.015 176.094 0.037 0.000 1.041 221 V CA -0.420 61.890 62.300 0.017 0.000 0.926 221 V CB 0.894 32.729 31.823 0.020 0.000 0.992 221 V HN 0.977 nan 8.190 nan 0.000 0.457 222 G N 2.659 111.486 108.800 0.044 0.000 2.370 222 G HA2 -0.059 3.897 3.960 -0.006 0.000 0.268 222 G HA3 -0.059 3.897 3.960 -0.006 0.000 0.268 222 G C -0.146 174.800 174.900 0.078 0.000 1.122 222 G CA -0.228 44.912 45.100 0.066 0.000 0.963 222 G HN 2.176 nan 8.290 nan 0.000 0.500 223 V N -1.078 118.881 119.914 0.075 0.000 2.393 223 V HA 0.503 4.620 4.120 -0.006 0.000 0.257 223 V C 0.886 177.081 176.094 0.168 0.000 1.040 223 V CA -0.254 62.103 62.300 0.094 0.000 1.097 223 V CB 0.031 31.896 31.823 0.070 0.000 1.101 223 V HN 0.402 nan 8.190 nan 0.000 0.479 224 I N 7.927 128.569 120.570 0.121 0.000 2.361 224 I HA 0.354 4.521 4.170 -0.006 0.000 0.282 224 I C -2.017 174.129 176.117 0.048 0.000 1.075 224 I CA -1.988 59.369 61.300 0.096 0.000 1.205 224 I CB 1.556 39.586 38.000 0.050 0.000 1.406 224 I HN 0.424 nan 8.210 nan 0.000 0.481 225 P HA 0.111 nan 4.420 nan 0.000 0.268 225 P C -2.234 175.053 177.300 -0.022 0.000 1.204 225 P CA -1.152 61.961 63.100 0.022 0.000 0.768 225 P CB 0.483 32.207 31.700 0.040 0.000 0.842 226 P HA -0.191 nan 4.420 nan 0.000 0.216 226 P C 1.330 178.610 177.300 -0.034 0.000 1.157 226 P CA 1.707 64.798 63.100 -0.015 0.000 0.880 226 P CB -0.054 31.645 31.700 -0.003 0.000 0.791 227 E N -0.966 119.214 120.200 -0.034 0.000 2.338 227 E HA -0.056 4.291 4.350 -0.006 0.000 0.197 227 E C 1.803 178.359 176.600 -0.074 0.000 1.007 227 E CA 0.775 57.149 56.400 -0.043 0.000 0.849 227 E CB -0.253 29.431 29.700 -0.028 0.000 0.774 227 E HN 0.194 nan 8.360 nan 0.000 0.506 228 V N 0.758 120.604 119.914 -0.112 0.000 2.795 228 V HA -0.011 4.106 4.120 -0.006 0.000 0.243 228 V C 2.305 178.290 176.094 -0.182 0.000 1.069 228 V CA 1.143 63.326 62.300 -0.196 0.000 1.089 228 V CB -0.181 31.414 31.823 -0.379 0.000 0.756 228 V HN 0.181 nan 8.190 nan 0.000 0.471 229 A N 0.510 123.247 122.820 -0.138 0.000 1.892 229 A HA -0.191 4.125 4.320 -0.006 0.000 0.218 229 A C 1.959 179.497 177.584 -0.077 0.000 1.188 229 A CA 1.824 53.803 52.037 -0.095 0.000 0.631 229 A CB -0.622 18.347 19.000 -0.052 0.000 0.822 229 A HN 0.504 nan 8.150 nan 0.000 0.447 230 I N -0.171 120.356 120.570 -0.072 0.000 3.456 230 I HA -0.100 4.066 4.170 -0.006 0.000 0.291 230 I C 1.585 177.657 176.117 -0.075 0.000 1.307 230 I CA 1.174 62.430 61.300 -0.073 0.000 1.333 230 I CB -0.319 37.640 38.000 -0.068 0.000 1.032 230 I HN 0.487 nan 8.210 nan 0.000 0.506 231 D N 0.454 120.804 120.400 -0.084 0.000 2.482 231 D HA 0.037 4.673 4.640 -0.006 0.000 0.251 231 D C 1.880 178.133 176.300 -0.078 0.000 1.073 231 D CA 0.240 54.192 54.000 -0.079 0.000 0.892 231 D CB 0.541 41.289 40.800 -0.088 0.000 1.202 231 D HN 0.281 nan 8.370 nan 0.000 0.496 232 L N 0.176 121.344 121.223 -0.093 0.000 2.592 232 L HA 0.268 4.605 4.340 -0.006 0.000 0.227 232 L C 1.551 178.387 176.870 -0.058 0.000 1.127 232 L CA 0.671 55.461 54.840 -0.084 0.000 0.884 232 L CB 0.212 42.206 42.059 -0.108 0.000 1.065 232 L HN 0.198 nan 8.230 nan 0.000 0.457 233 G N 0.984 109.755 108.800 -0.048 0.000 2.148 233 G HA2 -0.305 3.652 3.960 -0.006 0.000 0.254 233 G HA3 -0.305 3.652 3.960 -0.006 0.000 0.254 233 G C 0.371 175.272 174.900 0.002 0.000 0.981 233 G CA 0.045 45.132 45.100 -0.022 0.000 0.670 233 G HN 0.289 nan 8.290 nan 0.000 0.528 234 L N 0.177 121.393 121.223 -0.012 0.000 2.573 234 L HA 0.272 4.609 4.340 -0.006 0.000 0.290 234 L C 1.289 178.186 176.870 0.044 0.000 1.247 234 L CA 1.793 56.636 54.840 0.006 0.000 0.876 234 L CB 0.723 42.774 42.059 -0.013 0.000 1.123 234 L HN 0.244 nan 8.230 nan 0.000 0.505 235 T N 1.566 116.160 114.554 0.066 0.000 3.154 235 T HA 0.086 4.433 4.350 -0.006 0.000 0.258 235 T C 0.830 175.580 174.700 0.083 0.000 0.899 235 T CA 0.382 62.556 62.100 0.123 0.000 0.908 235 T CB 0.328 69.305 68.868 0.182 0.000 1.260 235 T HN 0.718 nan 8.240 nan 0.000 0.521 236 G N 0.939 109.762 108.800 0.039 0.000 3.197 236 G HA2 0.419 4.376 3.960 -0.006 0.000 0.257 236 G HA3 0.419 4.376 3.960 -0.006 0.000 0.257 236 G C 1.333 176.216 174.900 -0.029 0.000 0.835 236 G CA 0.283 45.388 45.100 0.007 0.000 2.001 236 G HN 0.655 nan 8.290 nan 0.000 0.625 237 G N 0.654 109.443 108.800 -0.019 0.000 2.382 237 G HA2 -0.399 3.557 3.960 -0.006 0.000 0.259 237 G HA3 -0.399 3.557 3.960 -0.006 0.000 0.259 237 G C 1.775 176.645 174.900 -0.049 0.000 1.009 237 G CA 1.033 46.104 45.100 -0.048 0.000 0.625 237 G HN 0.730 nan 8.290 nan 0.000 0.541 238 S N -0.088 115.583 115.700 -0.048 0.000 2.507 238 S HA 0.186 4.652 4.470 -0.006 0.000 0.235 238 S C 1.964 176.562 174.600 -0.004 0.000 0.988 238 S CA 0.997 59.178 58.200 -0.031 0.000 0.944 238 S CB 0.054 63.234 63.200 -0.033 0.000 0.762 238 S HN 0.509 nan 8.310 nan 0.000 0.526 239 L N 1.903 123.132 121.223 0.010 0.000 2.145 239 L HA 0.096 4.432 4.340 -0.006 0.000 0.201 239 L C 2.545 179.432 176.870 0.028 0.000 1.075 239 L CA 0.935 55.793 54.840 0.030 0.000 0.773 239 L CB -0.198 41.907 42.059 0.076 0.000 0.936 239 L HN 0.316 nan 8.230 nan 0.000 0.451 240 R N -0.040 120.472 120.500 0.019 0.000 2.240 240 R HA 0.080 4.417 4.340 -0.006 0.000 0.203 240 R C 1.525 177.825 176.300 0.000 0.000 1.011 240 R CA 0.824 56.930 56.100 0.011 0.000 1.007 240 R CB -0.343 29.952 30.300 -0.007 0.000 0.911 240 R HN 0.232 nan 8.270 nan 0.000 0.468 241 A N 1.092 123.910 122.820 -0.004 0.000 2.255 241 A HA 0.007 4.324 4.320 -0.006 0.000 0.206 241 A C 1.680 179.276 177.584 0.020 0.000 1.193 241 A CA 0.914 52.953 52.037 0.004 0.000 0.794 241 A CB -0.115 18.885 19.000 -0.000 0.000 0.794 241 A HN 0.398 nan 8.150 nan 0.000 0.481 242 S N -1.983 113.727 115.700 0.017 0.000 2.666 242 S HA 0.411 4.878 4.470 -0.006 0.000 0.239 242 S C 1.117 175.727 174.600 0.017 0.000 1.031 242 S CA 1.084 59.295 58.200 0.020 0.000 1.015 242 S CB -0.136 63.073 63.200 0.014 0.000 0.981 242 S HN 1.698 nan 8.310 nan 0.000 0.547 243 G N 0.590 109.400 108.800 0.017 0.000 2.159 243 G HA2 -0.201 3.755 3.960 -0.006 0.000 0.227 243 G HA3 -0.201 3.755 3.960 -0.006 0.000 0.227 243 G C -0.089 174.822 174.900 0.018 0.000 0.986 243 G CA 0.059 45.169 45.100 0.015 0.000 0.651 243 G HN 0.665 nan 8.290 nan 0.000 0.523 244 V N 1.210 121.139 119.914 0.025 0.000 2.364 244 V HA 0.412 4.528 4.120 -0.006 0.000 0.272 244 V C 0.588 176.719 176.094 0.063 0.000 1.036 244 V CA -0.511 61.813 62.300 0.040 0.000 0.880 244 V CB 1.399 33.247 31.823 0.042 0.000 0.991 244 V HN 0.333 nan 8.190 nan 0.000 0.460 245 N N 4.331 123.066 118.700 0.059 0.000 2.895 245 N HA 0.110 4.846 4.740 -0.006 0.000 0.277 245 N C -1.073 174.508 175.510 0.117 0.000 1.185 245 N CA -0.114 52.969 53.050 0.055 0.000 1.106 245 N CB -0.256 38.248 38.487 0.029 0.000 1.422 245 N HN 0.666 nan 8.380 nan 0.000 0.521 246 Y N 1.614 121.902 120.300 -0.020 0.000 2.373 246 Y HA 0.374 4.920 4.550 -0.006 0.000 0.327 246 Y C -1.617 174.281 175.900 -0.004 0.000 1.036 246 Y CA -1.124 56.969 58.100 -0.013 0.000 1.265 246 Y CB 0.734 39.199 38.460 0.008 0.000 1.108 246 Y HN 0.177 nan 8.280 nan 0.000 0.471 247 D N 4.811 124.946 120.400 -0.441 0.000 2.502 247 D HA 0.241 4.878 4.640 -0.006 0.000 0.249 247 D C 0.536 176.577 176.300 -0.431 0.000 1.092 247 D CA -0.254 53.486 54.000 -0.433 0.000 0.839 247 D CB 2.600 43.255 40.800 -0.241 0.000 1.264 247 D HN 0.476 nan 8.370 nan 0.000 0.511 248 V N 5.013 124.705 119.914 -0.369 0.000 2.407 248 V HA -0.211 3.906 4.120 -0.006 0.000 0.248 248 V C 2.269 178.364 176.094 0.003 0.000 1.055 248 V CA 1.542 63.785 62.300 -0.094 0.000 1.049 248 V CB -0.440 31.483 31.823 0.167 0.000 0.662 248 V HN 0.570 nan 8.190 nan 0.000 0.455 249 R N -0.028 120.452 120.500 -0.033 0.000 2.355 249 R HA -0.102 4.235 4.340 -0.006 0.000 0.219 249 R C 1.861 178.152 176.300 -0.014 0.000 1.107 249 R CA 0.728 56.772 56.100 -0.093 0.000 1.021 249 R CB -0.092 30.205 30.300 -0.005 0.000 0.852 249 R HN 0.420 nan 8.270 nan 0.000 0.475 250 K N -1.516 118.867 120.400 -0.030 0.000 2.474 250 K HA 0.222 4.538 4.320 -0.006 0.000 0.202 250 K C 1.376 177.931 176.600 -0.076 0.000 1.248 250 K CA 0.653 56.932 56.287 -0.013 0.000 0.946 250 K CB 0.966 33.468 32.500 0.003 0.000 1.102 250 K HN 0.059 nan 8.250 nan 0.000 0.541 251 A N -0.142 122.578 122.820 -0.167 0.000 2.063 251 A HA 0.106 4.422 4.320 -0.006 0.000 0.211 251 A C 0.052 177.318 177.584 -0.530 0.000 1.177 251 A CA 0.630 52.455 52.037 -0.354 0.000 0.759 251 A CB 0.146 18.884 19.000 -0.436 0.000 0.857 251 A HN 0.174 nan 8.150 nan 0.000 0.468 252 Y N -0.197 120.160 120.300 0.095 0.000 2.512 252 Y HA 0.332 4.879 4.550 -0.006 0.000 0.326 252 Y C -2.850 173.117 175.900 0.112 0.000 1.008 252 Y CA -3.513 54.661 58.100 0.124 0.000 1.139 252 Y CB -0.222 38.345 38.460 0.178 0.000 1.137 252 Y HN 0.098 nan 8.280 nan 0.000 0.630 253 P HA 0.026 nan 4.420 nan 0.000 0.266 253 P C -0.253 177.088 177.300 0.068 0.000 1.195 253 P CA 0.432 63.540 63.100 0.013 0.000 0.768 253 P CB 0.886 32.594 31.700 0.014 0.000 0.838 254 Y N -1.622 118.727 120.300 0.081 0.000 2.797 254 Y HA 0.359 4.905 4.550 -0.007 0.000 0.120 254 Y C 1.405 177.238 175.900 -0.112 0.000 0.876 254 Y CA -0.395 57.702 58.100 -0.006 0.000 1.835 254 Y CB -1.053 37.406 38.460 -0.002 0.000 1.190 254 Y HN 0.055 nan 8.280 nan 0.000 0.295 255 S N 1.103 116.899 115.700 0.160 0.000 3.269 255 S HA 0.274 4.741 4.470 -0.006 0.000 0.252 255 S C 1.260 175.711 174.600 -0.248 0.000 1.087 255 S CA 0.977 59.122 58.200 -0.092 0.000 1.242 255 S CB -1.541 61.579 63.200 -0.132 0.000 1.044 255 S HN 1.167 nan 8.310 nan 0.000 0.482 256 G N 0.083 108.802 108.800 -0.135 0.000 2.157 256 G HA2 -0.332 3.624 3.960 -0.006 0.000 0.248 256 G HA3 -0.332 3.624 3.960 -0.006 0.000 0.248 256 G C 0.539 175.494 174.900 0.092 0.000 0.979 256 G CA 0.150 45.245 45.100 -0.007 0.000 0.650 256 G HN 0.666 nan 8.290 nan 0.000 0.529 257 Y N 0.690 120.926 120.300 -0.108 0.000 2.403 257 Y HA -0.060 4.488 4.550 -0.004 0.000 0.291 257 Y C 2.626 178.469 175.900 -0.094 0.000 1.143 257 Y CA 1.232 59.183 58.100 -0.248 0.000 1.257 257 Y CB -0.063 38.127 38.460 -0.450 0.000 0.984 257 Y HN 0.506 nan 8.280 nan 0.000 0.550 258 E N -0.318 119.933 120.200 0.084 0.000 2.352 258 E HA -0.224 4.123 4.350 -0.006 0.000 0.203 258 E C 1.295 177.924 176.600 0.048 0.000 1.024 258 E CA 1.614 58.042 56.400 0.047 0.000 0.842 258 E CB -0.258 29.463 29.700 0.035 0.000 0.753 258 E HN 0.397 nan 8.360 nan 0.000 0.508 259 T N -2.612 112.009 114.554 0.111 0.000 3.380 259 T HA 0.268 4.615 4.350 -0.006 0.000 0.289 259 T C -0.511 174.117 174.700 -0.119 0.000 1.012 259 T CA -0.617 61.480 62.100 -0.005 0.000 0.944 259 T CB -0.101 68.729 68.868 -0.063 0.000 1.172 259 T HN -0.076 nan 8.240 nan 0.000 0.502 260 Y N 0.259 120.452 120.300 -0.178 0.000 2.662 260 Y HA 0.668 5.214 4.550 -0.007 0.000 0.335 260 Y C 0.485 176.242 175.900 -0.238 0.000 1.066 260 Y CA -1.360 56.596 58.100 -0.238 0.000 1.116 260 Y CB 1.626 39.860 38.460 -0.377 0.000 1.308 260 Y HN -0.015 nan 8.280 nan 0.000 0.502 261 T N 2.781 117.344 114.554 0.014 0.000 2.767 261 T HA 0.518 4.865 4.350 -0.006 0.000 0.288 261 T C -1.614 173.249 174.700 0.272 0.000 0.963 261 T CA -0.150 61.998 62.100 0.080 0.000 1.019 261 T CB -0.132 68.776 68.868 0.066 0.000 0.923 261 T HN 0.229 nan 8.240 nan 0.000 0.468 262 F N 2.490 122.437 119.950 -0.005 0.000 2.653 262 F HA 0.334 4.859 4.527 -0.005 0.000 0.327 262 F C -0.814 174.962 175.800 -0.040 0.000 1.195 262 F CA -1.627 56.349 58.000 -0.040 0.000 0.993 262 F CB 1.888 40.849 39.000 -0.066 0.000 1.259 262 F HN 0.429 nan 8.300 nan 0.000 0.478 263 D N 3.694 124.084 120.400 -0.018 0.000 2.344 263 D HA 0.385 5.021 4.640 -0.006 0.000 0.239 263 D C -0.554 175.618 176.300 -0.214 0.000 1.064 263 D CA -0.175 53.777 54.000 -0.080 0.000 0.829 263 D CB 2.918 43.691 40.800 -0.046 0.000 1.129 263 D HN 0.090 nan 8.370 nan 0.000 0.506 264 V N 4.480 124.285 119.914 -0.181 0.000 2.322 264 V HA 0.188 4.305 4.120 -0.006 0.000 0.258 264 V C -2.030 173.983 176.094 -0.135 0.000 1.074 264 V CA -1.486 60.689 62.300 -0.208 0.000 0.909 264 V CB 0.335 32.062 31.823 -0.160 0.000 1.090 264 V HN 0.301 nan 8.190 nan 0.000 0.486 265 P HA 0.131 nan 4.420 nan 0.000 0.261 265 P C -0.508 176.751 177.300 -0.069 0.000 1.183 265 P CA 0.478 63.521 63.100 -0.094 0.000 0.761 265 P CB 0.437 32.073 31.700 -0.107 0.000 0.785 266 L N 2.340 123.537 121.223 -0.042 0.000 2.319 266 L HA 0.793 5.130 4.340 -0.006 0.000 0.267 266 L C 0.919 177.784 176.870 -0.007 0.000 1.011 266 L CA -0.599 54.228 54.840 -0.023 0.000 0.818 266 L CB 2.201 44.252 42.059 -0.013 0.000 1.316 266 L HN 0.399 nan 8.230 nan 0.000 0.432 267 G N -0.263 108.540 108.800 0.004 0.000 2.511 267 G HA2 0.468 4.425 3.960 -0.006 0.000 0.318 267 G HA3 0.468 4.425 3.960 -0.006 0.000 0.318 267 G C -0.239 174.679 174.900 0.030 0.000 1.210 267 G CA -0.276 44.838 45.100 0.023 0.000 0.969 267 G HN 0.511 nan 8.290 nan 0.000 0.484 268 E N 0.168 120.394 120.200 0.043 0.000 2.016 268 E HA 0.041 4.388 4.350 -0.006 0.000 0.200 268 E C 0.559 177.177 176.600 0.030 0.000 0.949 268 E CA 0.433 56.854 56.400 0.035 0.000 0.879 268 E CB -0.032 29.690 29.700 0.036 0.000 0.846 268 E HN 0.364 nan 8.360 nan 0.000 0.507 269 R N 0.578 121.096 120.500 0.030 0.000 2.310 269 R HA 0.346 4.683 4.340 -0.006 0.000 0.324 269 R C -0.265 176.058 176.300 0.040 0.000 0.955 269 R CA -0.073 56.045 56.100 0.029 0.000 0.830 269 R CB 1.351 31.664 30.300 0.021 0.000 1.154 269 R HN 0.293 nan 8.270 nan 0.000 0.458 270 G N 4.633 113.457 108.800 0.041 0.000 2.148 270 G HA2 -0.022 3.935 3.960 -0.006 0.000 0.275 270 G HA3 -0.022 3.935 3.960 -0.006 0.000 0.275 270 G C -0.644 174.292 174.900 0.060 0.000 0.979 270 G CA 0.330 45.459 45.100 0.048 0.000 1.154 270 G HN 0.795 nan 8.290 nan 0.000 0.377 271 D N 0.155 120.599 120.400 0.074 0.000 2.636 271 D HA 0.164 4.801 4.640 -0.006 0.000 0.275 271 D C 0.734 177.100 176.300 0.109 0.000 1.130 271 D CA -0.811 53.238 54.000 0.082 0.000 1.031 271 D CB 1.147 41.986 40.800 0.065 0.000 1.451 271 D HN 0.236 nan 8.370 nan 0.000 0.505 272 V N 0.044 120.024 119.914 0.110 0.000 3.444 272 V HA 0.045 4.162 4.120 -0.006 0.000 0.271 272 V C 1.007 177.207 176.094 0.176 0.000 1.188 272 V CA 1.015 63.401 62.300 0.142 0.000 1.168 272 V CB -1.246 30.657 31.823 0.134 0.000 0.810 272 V HN 0.509 nan 8.190 nan 0.000 0.500 273 F N 0.759 120.691 119.950 -0.029 0.000 2.138 273 F HA 0.105 4.629 4.527 -0.005 0.000 0.283 273 F C 2.112 177.953 175.800 0.070 0.000 1.100 273 F CA 1.744 59.714 58.000 -0.050 0.000 1.189 273 F CB -0.265 38.599 39.000 -0.227 0.000 1.060 273 F HN 0.179 nan 8.300 nan 0.000 0.492 274 D N 0.490 121.042 120.400 0.255 0.000 2.149 274 D HA -0.216 4.420 4.640 -0.006 0.000 0.194 274 D C 2.350 178.669 176.300 0.032 0.000 1.001 274 D CA 1.463 55.538 54.000 0.124 0.000 0.849 274 D CB -0.396 40.479 40.800 0.125 0.000 0.939 274 D HN 0.299 nan 8.370 nan 0.000 0.449 275 R N -0.529 120.008 120.500 0.063 0.000 2.081 275 R HA -0.124 4.212 4.340 -0.006 0.000 0.235 275 R C 2.255 178.596 176.300 0.069 0.000 1.131 275 R CA 1.305 57.434 56.100 0.048 0.000 0.960 275 R CB -0.259 30.086 30.300 0.075 0.000 0.856 275 R HN 0.154 nan 8.270 nan 0.000 0.436 276 M N 0.658 120.326 119.600 0.113 0.000 2.086 276 M HA -0.121 4.356 4.480 -0.006 0.000 0.261 276 M C 1.769 177.997 176.300 -0.120 0.000 1.067 276 M CA 1.715 57.059 55.300 0.073 0.000 1.116 276 M CB -0.179 32.418 32.600 -0.004 0.000 1.348 276 M HN 0.095 nan 8.290 nan 0.000 0.407 277 L N -1.145 119.972 121.223 -0.178 0.000 2.093 277 L HA -0.155 4.181 4.340 -0.006 0.000 0.208 277 L C 2.270 179.055 176.870 -0.143 0.000 1.085 277 L CA 0.638 55.359 54.840 -0.199 0.000 0.755 277 L CB -0.740 41.194 42.059 -0.208 0.000 0.904 277 L HN 0.174 nan 8.230 nan 0.000 0.435 278 V N -0.131 119.717 119.914 -0.109 0.000 2.231 278 V HA -0.323 3.794 4.120 -0.006 0.000 0.248 278 V C 2.679 178.669 176.094 -0.174 0.000 1.054 278 V CA 1.759 63.991 62.300 -0.113 0.000 1.015 278 V CB -0.715 31.054 31.823 -0.090 0.000 0.638 278 V HN 0.452 nan 8.190 nan 0.000 0.444 279 R N -0.171 120.193 120.500 -0.227 0.000 2.133 279 R HA -0.163 4.173 4.340 -0.006 0.000 0.247 279 R C 2.141 178.205 176.300 -0.393 0.000 1.151 279 R CA 1.877 57.704 56.100 -0.455 0.000 0.971 279 R CB -0.799 29.240 30.300 -0.435 0.000 0.866 279 R HN 0.514 nan 8.270 nan 0.000 0.447 280 I N 0.133 120.552 120.570 -0.251 0.000 2.353 280 I HA -0.179 3.987 4.170 -0.006 0.000 0.248 280 I C 2.293 178.326 176.117 -0.140 0.000 1.119 280 I CA 1.005 62.182 61.300 -0.205 0.000 1.417 280 I CB -0.365 37.508 38.000 -0.211 0.000 1.078 280 I HN 0.100 nan 8.210 nan 0.000 0.421 281 R N 0.776 121.199 120.500 -0.129 0.000 2.237 281 R HA -0.101 4.236 4.340 -0.006 0.000 0.219 281 R C 1.981 178.220 176.300 -0.103 0.000 1.080 281 R CA 0.817 56.861 56.100 -0.095 0.000 0.995 281 R CB -0.037 30.214 30.300 -0.082 0.000 0.875 281 R HN 0.490 nan 8.270 nan 0.000 0.462 282 E N 0.355 120.480 120.200 -0.125 0.000 2.086 282 E HA -0.084 4.262 4.350 -0.006 0.000 0.190 282 E C 1.951 178.525 176.600 -0.044 0.000 0.975 282 E CA 0.826 57.165 56.400 -0.103 0.000 0.813 282 E CB 0.021 29.675 29.700 -0.077 0.000 0.768 282 E HN 0.285 nan 8.360 nan 0.000 0.457 283 M N 0.470 120.062 119.600 -0.012 0.000 2.195 283 M HA -0.221 4.255 4.480 -0.006 0.000 0.260 283 M C 2.385 178.671 176.300 -0.022 0.000 1.066 283 M CA 1.397 56.704 55.300 0.012 0.000 1.089 283 M CB -0.325 32.259 32.600 -0.026 0.000 1.377 283 M HN -0.023 nan 8.290 nan 0.000 0.411 284 R N 0.417 120.895 120.500 -0.037 0.000 2.075 284 R HA -0.102 4.234 4.340 -0.006 0.000 0.232 284 R C 1.963 178.252 176.300 -0.018 0.000 1.126 284 R CA 1.139 57.224 56.100 -0.026 0.000 0.963 284 R CB 0.115 30.398 30.300 -0.028 0.000 0.858 284 R HN 0.272 nan 8.270 nan 0.000 0.435 285 E N -0.259 119.915 120.200 -0.043 0.000 2.285 285 E HA -0.042 4.305 4.350 -0.006 0.000 0.194 285 E C 1.799 178.407 176.600 0.014 0.000 0.997 285 E CA 0.670 57.048 56.400 -0.038 0.000 0.845 285 E CB 0.145 29.745 29.700 -0.166 0.000 0.782 285 E HN 0.203 nan 8.360 nan 0.000 0.491 286 S N 0.415 116.108 115.700 -0.012 0.000 2.428 286 S HA -0.050 4.416 4.470 -0.006 0.000 0.230 286 S C 2.068 176.683 174.600 0.024 0.000 1.014 286 S CA 0.457 58.663 58.200 0.009 0.000 0.957 286 S CB 0.172 63.358 63.200 -0.023 0.000 0.784 286 S HN 0.066 nan 8.310 nan 0.000 0.499 287 V N 1.675 121.598 119.914 0.016 0.000 2.788 287 V HA -0.002 4.115 4.120 -0.006 0.000 0.251 287 V C 2.074 178.190 176.094 0.037 0.000 1.068 287 V CA 1.016 63.324 62.300 0.014 0.000 1.090 287 V CB -0.426 31.397 31.823 0.000 0.000 0.710 287 V HN 0.384 nan 8.190 nan 0.000 0.467 288 K N 0.058 120.493 120.400 0.059 0.000 2.148 288 K HA -0.098 4.218 4.320 -0.006 0.000 0.204 288 K C 2.037 178.709 176.600 0.119 0.000 1.050 288 K CA 1.162 57.499 56.287 0.083 0.000 0.942 288 K CB -0.189 32.373 32.500 0.102 0.000 0.724 288 K HN 0.318 nan 8.250 nan 0.000 0.446 289 I N 1.789 122.442 120.570 0.138 0.000 2.094 289 I HA -0.245 3.922 4.170 -0.006 0.000 0.234 289 I C 2.405 178.608 176.117 0.143 0.000 1.063 289 I CA 1.058 62.451 61.300 0.155 0.000 1.328 289 I CB -1.184 36.848 38.000 0.053 0.000 1.058 289 I HN 0.055 nan 8.210 nan 0.000 0.400 290 I N 0.954 121.571 120.570 0.079 0.000 2.182 290 I HA -0.375 3.792 4.170 -0.006 0.000 0.248 290 I C 2.426 178.575 176.117 0.053 0.000 1.073 290 I CA 1.822 63.154 61.300 0.053 0.000 1.335 290 I CB -1.151 36.852 38.000 0.005 0.000 1.031 290 I HN 0.391 nan 8.210 nan 0.000 0.420 291 K N -0.002 120.426 120.400 0.047 0.000 2.044 291 K HA -0.146 4.170 4.320 -0.006 0.000 0.204 291 K C 2.135 178.761 176.600 0.043 0.000 1.049 291 K CA 0.819 57.122 56.287 0.027 0.000 0.945 291 K CB -0.173 32.336 32.500 0.015 0.000 0.724 291 K HN 0.312 nan 8.250 nan 0.000 0.440 292 Q N 0.260 120.107 119.800 0.078 0.000 2.135 292 Q HA -0.166 4.171 4.340 -0.006 0.000 0.204 292 Q C 1.935 177.972 176.000 0.061 0.000 0.981 292 Q CA 1.658 57.496 55.803 0.058 0.000 0.856 292 Q CB -0.020 28.784 28.738 0.109 0.000 0.902 292 Q HN 0.344 nan 8.270 nan 0.000 0.425 293 A N 0.187 123.130 122.820 0.204 0.000 1.898 293 A HA -0.088 4.228 4.320 -0.006 0.000 0.214 293 A C 1.928 179.574 177.584 0.104 0.000 1.183 293 A CA 0.520 52.698 52.037 0.235 0.000 0.622 293 A CB -0.604 18.610 19.000 0.357 0.000 0.824 293 A HN 0.441 nan 8.150 nan 0.000 0.444 294 L N -0.185 121.083 121.223 0.074 0.000 2.263 294 L HA -0.235 4.102 4.340 -0.006 0.000 0.216 294 L C 2.360 179.237 176.870 0.012 0.000 1.111 294 L CA 1.565 56.424 54.840 0.032 0.000 0.773 294 L CB -0.230 41.828 42.059 -0.003 0.000 0.906 294 L HN 0.518 nan 8.230 nan 0.000 0.439 295 E N -0.504 119.699 120.200 0.004 0.000 2.152 295 E HA -0.206 4.141 4.350 -0.006 0.000 0.192 295 E C 1.904 178.491 176.600 -0.021 0.000 0.983 295 E CA 1.053 57.444 56.400 -0.016 0.000 0.818 295 E CB 0.081 29.763 29.700 -0.029 0.000 0.758 295 E HN 0.579 nan 8.360 nan 0.000 0.467 296 R N 0.646 121.134 120.500 -0.020 0.000 2.334 296 R HA 0.123 4.460 4.340 -0.006 0.000 0.216 296 R C 0.735 177.035 176.300 -0.001 0.000 0.905 296 R CA -0.279 55.805 56.100 -0.026 0.000 1.064 296 R CB 0.057 30.323 30.300 -0.057 0.000 1.046 296 R HN 0.010 nan 8.270 nan 0.000 0.508 297 L N 3.378 124.612 121.223 0.018 0.000 2.615 297 L HA 0.079 4.416 4.340 -0.006 0.000 0.271 297 L C -0.734 176.146 176.870 0.017 0.000 1.183 297 L CA 1.497 56.356 54.840 0.031 0.000 0.933 297 L CB 0.018 42.103 42.059 0.044 0.000 1.199 297 L HN 0.371 nan 8.230 nan 0.000 0.487 298 E N 6.716 126.926 120.200 0.016 0.000 2.288 298 E HA 0.498 4.845 4.350 -0.006 0.000 0.268 298 E C -2.334 174.273 176.600 0.012 0.000 0.885 298 E CA -1.918 54.487 56.400 0.008 0.000 0.767 298 E CB 1.715 31.415 29.700 0.000 0.000 1.220 298 E HN 0.501 nan 8.360 nan 0.000 0.427 299 P HA 0.168 nan 4.420 nan 0.000 0.268 299 P C -0.205 177.098 177.300 0.005 0.000 1.205 299 P CA 0.168 63.273 63.100 0.008 0.000 0.771 299 P CB 0.943 32.646 31.700 0.004 0.000 0.858 300 G N 2.333 111.136 108.800 0.005 0.000 2.323 300 G HA2 0.322 4.279 3.960 -0.006 0.000 0.291 300 G HA3 0.322 4.279 3.960 -0.006 0.000 0.291 300 G C -3.215 171.684 174.900 -0.001 0.000 1.278 300 G CA -0.806 44.293 45.100 -0.000 0.000 0.860 300 G HN 0.470 nan 8.290 nan 0.000 0.504 301 P HA 0.335 nan 4.420 nan 0.000 0.271 301 P C 0.824 178.120 177.300 -0.007 0.000 1.218 301 P CA 0.276 63.370 63.100 -0.010 0.000 0.780 301 P CB 1.625 33.316 31.700 -0.016 0.000 0.901 302 V N -0.216 119.691 119.914 -0.010 0.000 3.605 302 V HA 0.273 4.389 4.120 -0.006 0.000 0.284 302 V C 0.580 176.655 176.094 -0.031 0.000 1.386 302 V CA 0.166 62.459 62.300 -0.013 0.000 1.053 302 V CB -0.558 31.261 31.823 -0.006 0.000 0.857 302 V HN 0.702 nan 8.190 nan 0.000 0.436 303 R N -0.380 120.100 120.500 -0.033 0.000 2.680 303 R HA 0.448 4.785 4.340 -0.006 0.000 0.269 303 R C -1.545 174.730 176.300 -0.041 0.000 1.026 303 R CA -0.642 55.433 56.100 -0.042 0.000 0.889 303 R CB 1.071 31.341 30.300 -0.050 0.000 1.241 303 R HN 0.070 nan 8.270 nan 0.000 0.463 304 D N 3.519 123.890 120.400 -0.049 0.000 2.472 304 D HA 0.026 4.663 4.640 -0.006 0.000 0.248 304 D C -1.156 175.112 176.300 -0.054 0.000 1.174 304 D CA -1.607 52.361 54.000 -0.053 0.000 0.883 304 D CB 1.136 41.896 40.800 -0.067 0.000 1.149 304 D HN 0.364 nan 8.370 nan 0.000 0.488 305 P HA -0.115 nan 4.420 nan 0.000 0.239 305 P C 0.205 177.468 177.300 -0.062 0.000 1.184 305 P CA -0.036 63.035 63.100 -0.048 0.000 0.760 305 P CB 0.066 31.742 31.700 -0.040 0.000 0.884 306 N N 1.924 120.583 118.700 -0.067 0.000 2.434 306 N HA -0.011 4.726 4.740 -0.006 0.000 0.268 306 N C -1.533 173.930 175.510 -0.079 0.000 1.256 306 N CA -1.274 51.731 53.050 -0.075 0.000 0.914 306 N CB 0.766 39.207 38.487 -0.077 0.000 1.088 306 N HN -0.022 nan 8.380 nan 0.000 0.478 307 P HA -0.057 nan 4.420 nan 0.000 0.223 307 P C 0.799 178.078 177.300 -0.035 0.000 1.151 307 P CA 0.937 63.929 63.100 -0.179 0.000 0.787 307 P CB 0.387 31.843 31.700 -0.407 0.000 0.788 308 Q N -1.150 118.667 119.800 0.029 0.000 2.389 308 Q HA 0.114 4.450 4.340 -0.006 0.000 0.204 308 Q C 1.797 177.867 176.000 0.116 0.000 0.944 308 Q CA 0.871 56.766 55.803 0.153 0.000 0.908 308 Q CB 0.100 28.887 28.738 0.082 0.000 1.002 308 Q HN 0.410 nan 8.270 nan 0.000 0.493 309 I N -1.061 119.522 120.570 0.021 0.000 4.124 309 I HA 0.057 4.224 4.170 -0.006 0.000 0.311 309 I C 0.398 176.587 176.117 0.119 0.000 1.259 309 I CA 0.393 61.662 61.300 -0.053 0.000 1.315 309 I CB 0.823 38.686 38.000 -0.229 0.000 1.223 309 I HN -0.164 nan 8.210 nan 0.000 0.441 310 T N 3.891 118.434 114.554 -0.018 0.000 2.855 310 T HA 0.363 4.710 4.350 -0.006 0.000 0.281 310 T C -2.455 172.070 174.700 -0.292 0.000 1.007 310 T CA -1.196 60.816 62.100 -0.146 0.000 1.009 310 T CB 2.022 70.835 68.868 -0.091 0.000 0.983 310 T HN -0.067 nan 8.240 nan 0.000 0.455 311 P HA 0.229 nan 4.420 nan 0.000 0.270 311 P C -2.646 174.632 177.300 -0.035 0.000 1.223 311 P CA -1.342 61.583 63.100 -0.292 0.000 0.785 311 P CB -0.403 31.152 31.700 -0.241 0.000 0.923 312 P HA 0.240 nan 4.420 nan 0.000 0.276 312 P C -2.323 175.054 177.300 0.127 0.000 1.244 312 P CA -1.963 61.183 63.100 0.076 0.000 0.801 312 P CB -1.054 30.699 31.700 0.088 0.000 1.006 313 P HA -0.039 nan 4.420 nan 0.000 0.259 313 P C 0.892 178.326 177.300 0.224 0.000 1.163 313 P CA 0.451 63.658 63.100 0.178 0.000 0.760 313 P CB 0.446 32.291 31.700 0.242 0.000 0.762 314 R N 2.876 123.489 120.500 0.188 0.000 2.152 314 R HA -0.159 4.178 4.340 -0.006 0.000 0.232 314 R C 2.188 178.562 176.300 0.123 0.000 1.117 314 R CA 1.218 57.397 56.100 0.132 0.000 0.981 314 R CB -0.983 29.378 30.300 0.102 0.000 0.870 314 R HN 0.666 nan 8.270 nan 0.000 0.451 315 H N 2.116 121.196 119.070 0.016 0.000 2.489 315 H HA -0.049 4.491 4.556 -0.027 0.000 0.293 315 H C 1.402 176.733 175.328 0.005 0.000 1.066 315 H CA 1.089 57.143 56.048 0.009 0.000 1.305 315 H CB -0.014 29.755 29.762 0.012 0.000 1.386 315 H HN 0.312 nan 8.280 nan 0.000 0.551 316 L N -1.862 119.104 121.223 -0.428 0.000 2.667 316 L HA 0.258 4.595 4.340 -0.006 0.000 0.232 316 L C 1.651 178.428 176.870 -0.154 0.000 1.138 316 L CA 0.024 54.611 54.840 -0.422 0.000 0.921 316 L CB -0.722 41.084 42.059 -0.421 0.000 1.180 316 L HN 0.016 nan 8.230 nan 0.000 0.487 317 L N 1.461 122.630 121.223 -0.090 0.000 2.549 317 L HA -0.045 4.292 4.340 -0.006 0.000 0.229 317 L C 2.303 179.135 176.870 -0.062 0.000 1.158 317 L CA 1.367 56.169 54.840 -0.064 0.000 0.842 317 L CB -0.643 41.355 42.059 -0.102 0.000 0.952 317 L HN 0.706 nan 8.230 nan 0.000 0.452 318 E N -3.773 116.382 120.200 -0.074 0.000 2.479 318 E HA -0.006 4.341 4.350 -0.006 0.000 0.193 318 E C 1.154 177.723 176.600 -0.052 0.000 1.049 318 E CA 0.689 57.056 56.400 -0.056 0.000 0.870 318 E CB 0.123 29.793 29.700 -0.050 0.000 0.944 318 E HN 0.242 nan 8.360 nan 0.000 0.492 319 T N -0.577 113.941 114.554 -0.061 0.000 3.168 319 T HA 0.053 4.399 4.350 -0.006 0.000 0.261 319 T C 0.099 174.781 174.700 -0.030 0.000 0.931 319 T CA 0.069 62.138 62.100 -0.050 0.000 0.949 319 T CB 0.802 69.626 68.868 -0.074 0.000 1.229 319 T HN 0.085 nan 8.240 nan 0.000 0.504 320 S N 1.787 117.472 115.700 -0.025 0.000 2.422 320 S HA 0.386 4.853 4.470 -0.006 0.000 0.308 320 S C 1.144 175.763 174.600 0.031 0.000 1.097 320 S CA -0.514 57.687 58.200 0.002 0.000 1.099 320 S CB 0.878 64.079 63.200 0.001 0.000 0.976 320 S HN 0.231 nan 8.310 nan 0.000 0.471 321 M N 5.054 124.674 119.600 0.033 0.000 2.073 321 M HA -0.080 4.397 4.480 -0.006 0.000 0.258 321 M C 1.528 177.882 176.300 0.090 0.000 1.070 321 M CA 2.140 57.467 55.300 0.046 0.000 1.103 321 M CB -1.006 31.613 32.600 0.033 0.000 1.321 321 M HN 0.779 nan 8.290 nan 0.000 0.405 322 E N 0.146 120.412 120.200 0.110 0.000 2.070 322 E HA -0.161 4.186 4.350 -0.006 0.000 0.197 322 E C 2.043 178.813 176.600 0.283 0.000 1.004 322 E CA 1.945 58.470 56.400 0.208 0.000 0.805 322 E CB -0.769 29.023 29.700 0.154 0.000 0.744 322 E HN 0.648 nan 8.360 nan 0.000 0.451 323 A N 0.473 123.388 122.820 0.159 0.000 1.877 323 A HA -0.183 4.134 4.320 -0.006 0.000 0.216 323 A C 2.521 180.242 177.584 0.227 0.000 1.186 323 A CA 1.680 53.815 52.037 0.163 0.000 0.620 323 A CB -0.853 18.192 19.000 0.076 0.000 0.822 323 A HN 0.151 nan 8.150 nan 0.000 0.443 324 V N 0.419 120.430 119.914 0.161 0.000 2.295 324 V HA -0.290 3.827 4.120 -0.006 0.000 0.246 324 V C 2.444 178.683 176.094 0.241 0.000 1.049 324 V CA 2.049 64.447 62.300 0.163 0.000 1.024 324 V CB -0.766 31.109 31.823 0.086 0.000 0.648 324 V HN 0.565 nan 8.190 nan 0.000 0.447 325 I N -1.224 119.460 120.570 0.191 0.000 2.127 325 I HA -0.305 3.862 4.170 -0.006 0.000 0.241 325 I C 2.486 178.723 176.117 0.201 0.000 1.075 325 I CA 2.159 63.542 61.300 0.138 0.000 1.334 325 I CB -0.533 37.498 38.000 0.052 0.000 1.040 325 I HN 0.259 nan 8.210 nan 0.000 0.405 326 Y N 0.095 120.506 120.300 0.185 0.000 2.165 326 Y HA -0.331 4.233 4.550 0.022 0.000 0.286 326 Y C 2.867 178.942 175.900 0.290 0.000 1.155 326 Y CA 2.134 60.358 58.100 0.207 0.000 1.164 326 Y CB -0.618 37.933 38.460 0.153 0.000 0.978 326 Y HN 0.271 nan 8.280 nan 0.000 0.513 327 H N -0.505 118.791 119.070 0.376 0.000 2.290 327 H HA -0.259 4.291 4.556 -0.010 0.000 0.298 327 H C 2.278 177.865 175.328 0.430 0.000 1.087 327 H CA 2.138 58.415 56.048 0.382 0.000 1.291 327 H CB -0.857 29.082 29.762 0.295 0.000 1.369 327 H HN 0.434 nan 8.280 nan 0.000 0.492 328 F N 1.528 121.716 119.950 0.398 0.000 2.065 328 F HA -0.231 4.290 4.527 -0.009 0.000 0.298 328 F C 2.711 178.615 175.800 0.173 0.000 1.112 328 F CA 2.197 60.361 58.000 0.274 0.000 1.212 328 F CB -0.140 38.969 39.000 0.180 0.000 0.975 328 F HN 0.067 nan 8.300 nan 0.000 0.476 329 K N -0.518 120.189 120.400 0.511 0.000 2.211 329 K HA -0.210 4.107 4.320 -0.006 0.000 0.203 329 K C 2.284 178.973 176.600 0.148 0.000 1.050 329 K CA 1.276 57.748 56.287 0.308 0.000 0.945 329 K CB -0.540 32.061 32.500 0.169 0.000 0.732 329 K HN 0.465 nan 8.250 nan 0.000 0.451 330 H N -1.159 117.952 119.070 0.069 0.000 2.307 330 H HA -0.093 4.463 4.556 -0.000 0.000 0.303 330 H C 1.104 176.304 175.328 -0.214 0.000 1.073 330 H CA 1.831 57.833 56.048 -0.076 0.000 1.338 330 H CB 0.094 29.773 29.762 -0.137 0.000 1.389 330 H HN 0.258 nan 8.280 nan 0.000 0.503 331 Y N 0.923 121.182 120.300 -0.069 0.000 2.561 331 Y HA -0.087 4.457 4.550 -0.009 0.000 0.291 331 Y C 2.555 178.338 175.900 -0.195 0.000 1.141 331 Y CA 1.113 59.126 58.100 -0.145 0.000 1.303 331 Y CB 0.150 38.497 38.460 -0.189 0.000 1.015 331 Y HN 0.337 nan 8.280 nan 0.000 0.547 332 T N -2.207 112.299 114.554 -0.080 0.000 3.356 332 T HA -0.029 4.318 4.350 -0.006 0.000 0.220 332 T C 0.767 175.411 174.700 -0.093 0.000 0.963 332 T CA -0.268 61.761 62.100 -0.118 0.000 1.540 332 T CB -0.592 68.174 68.868 -0.171 0.000 1.320 332 T HN 0.126 nan 8.240 nan 0.000 0.448 333 E N 1.708 121.882 120.200 -0.044 0.000 2.373 333 E HA 0.412 4.758 4.350 -0.006 0.000 0.267 333 E C 0.485 176.997 176.600 -0.148 0.000 1.032 333 E CA -0.467 55.907 56.400 -0.043 0.000 0.889 333 E CB 0.513 30.251 29.700 0.064 0.000 0.984 333 E HN 0.597 nan 8.360 nan 0.000 0.425 334 G N 2.526 111.177 108.800 -0.249 0.000 2.588 334 G HA2 0.251 4.207 3.960 -0.006 0.000 0.278 334 G HA3 0.251 4.207 3.960 -0.006 0.000 0.278 334 G C -0.273 174.425 174.900 -0.337 0.000 1.307 334 G CA -0.555 44.265 45.100 -0.466 0.000 1.016 334 G HN 0.542 nan 8.290 nan 0.000 0.503 335 F N -1.721 118.095 119.950 -0.224 0.000 2.390 335 F HA 0.468 4.991 4.527 -0.006 0.000 0.307 335 F C 0.328 176.075 175.800 -0.088 0.000 1.227 335 F CA -1.450 56.523 58.000 -0.046 0.000 1.179 335 F CB 0.175 39.145 39.000 -0.049 0.000 1.280 335 F HN 0.340 nan 8.300 nan 0.000 0.548 336 H N 0.623 119.861 119.070 0.280 0.000 2.866 336 H HA 0.320 4.872 4.556 -0.007 0.000 0.287 336 H C -2.455 172.892 175.328 0.032 0.000 1.106 336 H CA -1.620 54.513 56.048 0.141 0.000 1.396 336 H CB 1.058 30.867 29.762 0.079 0.000 1.469 336 H HN 0.330 nan 8.280 nan 0.000 0.500 337 P HA 0.074 nan 4.420 nan 0.000 0.270 337 P C -2.453 174.836 177.300 -0.017 0.000 1.223 337 P CA -1.185 61.849 63.100 -0.110 0.000 0.785 337 P CB 0.200 31.740 31.700 -0.268 0.000 0.923 338 P HA 0.178 nan 4.420 nan 0.000 0.274 338 P C -0.650 176.645 177.300 -0.008 0.000 1.246 338 P CA -0.313 62.777 63.100 -0.017 0.000 0.795 338 P CB 0.454 32.131 31.700 -0.037 0.000 1.006 339 K N 0.917 121.314 120.400 -0.005 0.000 2.416 339 K HA 0.502 4.818 4.320 -0.006 0.000 0.283 339 K C 0.524 177.110 176.600 -0.023 0.000 1.037 339 K CA 0.505 56.785 56.287 -0.013 0.000 0.995 339 K CB -0.283 32.203 32.500 -0.023 0.000 0.938 339 K HN 0.782 nan 8.250 nan 0.000 0.475 340 G N 2.241 111.027 108.800 -0.023 0.000 2.328 340 G HA2 0.116 4.073 3.960 -0.006 0.000 0.299 340 G HA3 0.116 4.073 3.960 -0.006 0.000 0.299 340 G C -1.761 173.116 174.900 -0.039 0.000 1.435 340 G CA -0.905 44.176 45.100 -0.031 0.000 0.865 340 G HN 0.485 nan 8.290 nan 0.000 0.601 341 E N -1.222 118.939 120.200 -0.065 0.000 2.248 341 E HA 0.665 5.011 4.350 -0.006 0.000 0.267 341 E C -1.234 175.240 176.600 -0.211 0.000 0.877 341 E CA -0.952 55.360 56.400 -0.147 0.000 0.759 341 E CB 3.241 32.876 29.700 -0.108 0.000 1.182 341 E HN 0.585 nan 8.360 nan 0.000 0.418 342 V N 3.421 123.144 119.914 -0.318 0.000 3.012 342 V HA 0.523 4.640 4.120 -0.006 0.000 0.307 342 V C -2.179 173.793 176.094 -0.204 0.000 1.166 342 V CA -0.597 61.576 62.300 -0.210 0.000 0.974 342 V CB 1.925 33.673 31.823 -0.126 0.000 1.040 342 V HN 0.750 nan 8.190 nan 0.000 0.428 343 Y N 5.768 125.958 120.300 -0.182 0.000 2.315 343 Y HA 0.687 5.234 4.550 -0.005 0.000 0.324 343 Y C -0.889 175.000 175.900 -0.019 0.000 1.062 343 Y CA -0.643 57.426 58.100 -0.052 0.000 1.159 343 Y CB 1.932 40.444 38.460 0.086 0.000 1.145 343 Y HN 0.647 nan 8.280 nan 0.000 0.442 344 V N 5.381 125.035 119.914 -0.433 0.000 2.448 344 V HA 0.759 4.876 4.120 -0.006 0.000 0.295 344 V C -2.840 172.940 176.094 -0.522 0.000 1.025 344 V CA -2.263 59.839 62.300 -0.329 0.000 0.859 344 V CB 1.445 33.156 31.823 -0.188 0.000 0.988 344 V HN 0.662 nan 8.190 nan 0.000 0.431 345 P HA 0.408 nan 4.420 nan 0.000 0.290 345 P C -0.463 176.822 177.300 -0.024 0.000 1.276 345 P CA 0.212 63.231 63.100 -0.134 0.000 0.808 345 P CB 1.951 33.719 31.700 0.114 0.000 0.966 346 T N 0.787 115.296 114.554 -0.075 0.000 2.888 346 T HA 0.466 4.813 4.350 -0.006 0.000 0.288 346 T C -1.432 173.362 174.700 0.157 0.000 1.063 346 T CA -0.479 61.515 62.100 -0.176 0.000 1.010 346 T CB 1.519 70.072 68.868 -0.525 0.000 1.214 346 T HN 0.407 nan 8.240 nan 0.000 0.533 347 E N 1.017 121.408 120.200 0.318 0.000 2.244 347 E HA 0.546 4.893 4.350 -0.006 0.000 0.260 347 E C -0.585 176.159 176.600 0.241 0.000 0.884 347 E CA -0.632 55.919 56.400 0.252 0.000 0.777 347 E CB 1.220 31.064 29.700 0.241 0.000 1.197 347 E HN 0.682 nan 8.360 nan 0.000 0.416 348 S N 2.663 118.461 115.700 0.164 0.000 2.758 348 S HA 0.649 5.116 4.470 -0.006 0.000 0.292 348 S C 1.189 175.845 174.600 0.094 0.000 1.131 348 S CA -0.232 58.124 58.200 0.261 0.000 0.997 348 S CB 1.387 64.712 63.200 0.209 0.000 1.111 348 S HN 0.615 nan 8.310 nan 0.000 0.552 349 A N -0.031 122.769 122.820 -0.034 0.000 2.259 349 A HA 0.066 4.383 4.320 -0.006 0.000 0.212 349 A C 1.779 179.347 177.584 -0.027 0.000 1.178 349 A CA 0.703 52.605 52.037 -0.224 0.000 0.734 349 A CB -0.651 18.024 19.000 -0.542 0.000 0.774 349 A HN 0.785 nan 8.150 nan 0.000 0.481 350 R N -1.861 118.649 120.500 0.015 0.000 2.549 350 R HA 0.398 4.734 4.340 -0.006 0.000 0.344 350 R C 0.752 177.069 176.300 0.028 0.000 0.979 350 R CA 0.396 56.503 56.100 0.010 0.000 1.140 350 R CB 0.711 31.022 30.300 0.019 0.000 1.377 350 R HN 0.538 nan 8.270 nan 0.000 0.541 351 G N 1.671 110.497 108.800 0.043 0.000 2.306 351 G HA2 -0.216 3.740 3.960 -0.006 0.000 0.262 351 G HA3 -0.216 3.740 3.960 -0.006 0.000 0.262 351 G C -1.428 173.527 174.900 0.091 0.000 1.263 351 G CA -0.847 44.294 45.100 0.069 0.000 1.088 351 G HN 0.180 nan 8.290 nan 0.000 0.489 352 E N -0.163 120.119 120.200 0.136 0.000 2.299 352 E HA 0.454 4.800 4.350 -0.006 0.000 0.272 352 E C -0.270 176.390 176.600 0.101 0.000 1.043 352 E CA -0.465 56.032 56.400 0.161 0.000 0.895 352 E CB 0.628 30.483 29.700 0.257 0.000 1.011 352 E HN 0.649 nan 8.360 nan 0.000 0.432 353 L N 3.998 125.248 121.223 0.044 0.000 2.304 353 L HA 0.880 5.217 4.340 -0.006 0.000 0.268 353 L C -0.235 176.594 176.870 -0.068 0.000 1.010 353 L CA 0.103 54.910 54.840 -0.056 0.000 0.813 353 L CB 2.084 44.039 42.059 -0.174 0.000 1.315 353 L HN 0.673 nan 8.230 nan 0.000 0.445 354 G N 0.327 109.044 108.800 -0.137 0.000 2.386 354 G HA2 0.302 4.259 3.960 -0.006 0.000 0.302 354 G HA3 0.302 4.259 3.960 -0.006 0.000 0.302 354 G C -2.330 172.459 174.900 -0.185 0.000 1.629 354 G CA -0.688 44.278 45.100 -0.224 0.000 0.917 354 G HN 0.403 nan 8.290 nan 0.000 0.676 355 Y N -0.146 120.091 120.300 -0.106 0.000 2.409 355 Y HA 0.607 5.154 4.550 -0.004 0.000 0.339 355 Y C -0.323 175.693 175.900 0.193 0.000 1.033 355 Y CA -0.640 57.522 58.100 0.104 0.000 1.094 355 Y CB 2.317 40.862 38.460 0.142 0.000 1.210 355 Y HN 0.611 nan 8.280 nan 0.000 0.456 356 Y N 4.571 125.067 120.300 0.327 0.000 2.721 356 Y HA 0.535 5.083 4.550 -0.004 0.000 0.328 356 Y C -0.920 175.123 175.900 0.237 0.000 1.003 356 Y CA -0.732 57.560 58.100 0.319 0.000 1.275 356 Y CB 0.013 38.638 38.460 0.275 0.000 1.097 356 Y HN 0.477 nan 8.280 nan 0.000 0.514 357 I N 5.980 126.596 120.570 0.077 0.000 2.365 357 I HA 0.286 4.453 4.170 -0.006 0.000 0.291 357 I C -0.705 175.430 176.117 0.030 0.000 1.004 357 I CA -0.831 60.539 61.300 0.117 0.000 1.311 357 I CB 1.225 39.295 38.000 0.117 0.000 1.401 357 I HN 0.203 nan 8.210 nan 0.000 0.491 358 V N 5.493 125.498 119.914 0.152 0.000 2.378 358 V HA 0.288 4.405 4.120 -0.006 0.000 0.288 358 V C -0.004 176.201 176.094 0.184 0.000 1.016 358 V CA -0.311 62.079 62.300 0.151 0.000 0.840 358 V CB 1.548 33.528 31.823 0.262 0.000 0.994 358 V HN 0.788 nan 8.190 nan 0.000 0.431 359 S N 2.758 118.531 115.700 0.122 0.000 2.509 359 S HA 0.491 4.957 4.470 -0.006 0.000 0.297 359 S C 0.083 174.723 174.600 0.068 0.000 1.118 359 S CA -0.638 57.652 58.200 0.150 0.000 1.074 359 S CB 1.309 64.597 63.200 0.147 0.000 1.038 359 S HN 0.899 nan 8.310 nan 0.000 0.498 360 D N 2.092 122.541 120.400 0.082 0.000 2.538 360 D HA 0.223 4.859 4.640 -0.006 0.000 0.231 360 D C 0.909 177.248 176.300 0.065 0.000 1.229 360 D CA 0.147 54.153 54.000 0.010 0.000 0.828 360 D CB -0.417 40.357 40.800 -0.044 0.000 1.035 360 D HN 0.934 nan 8.370 nan 0.000 0.495 361 G N -0.341 108.520 108.800 0.102 0.000 2.272 361 G HA2 -0.053 3.904 3.960 -0.006 0.000 0.280 361 G HA3 -0.053 3.904 3.960 -0.006 0.000 0.280 361 G C 0.493 175.551 174.900 0.263 0.000 1.067 361 G CA -0.011 45.182 45.100 0.155 0.000 0.902 361 G HN 0.798 nan 8.290 nan 0.000 0.500 362 G N -1.500 107.400 108.800 0.166 0.000 2.887 362 G HA2 0.620 4.577 3.960 -0.006 0.000 0.277 362 G HA3 0.620 4.577 3.960 -0.006 0.000 0.277 362 G C 1.012 175.697 174.900 -0.357 0.000 1.346 362 G CA 0.736 45.856 45.100 0.035 0.000 1.058 362 G HN 0.512 nan 8.290 nan 0.000 0.535 363 S N -0.829 114.609 115.700 -0.437 0.000 2.428 363 S HA 0.097 4.563 4.470 -0.006 0.000 0.230 363 S C 0.852 175.348 174.600 -0.174 0.000 1.014 363 S CA 0.951 58.902 58.200 -0.415 0.000 0.957 363 S CB -0.329 62.703 63.200 -0.280 0.000 0.784 363 S HN 0.398 nan 8.310 nan 0.000 0.499 364 M N 1.673 121.168 119.600 -0.175 0.000 2.395 364 M HA 0.431 4.907 4.480 -0.006 0.000 0.307 364 M C -2.818 173.297 176.300 -0.308 0.000 1.091 364 M CA -2.381 52.705 55.300 -0.358 0.000 0.919 364 M CB 1.996 34.423 32.600 -0.287 0.000 1.662 364 M HN -0.227 nan 8.290 nan 0.000 0.440 365 P HA -0.119 nan 4.420 nan 0.000 0.267 365 P C -0.582 176.687 177.300 -0.051 0.000 1.201 365 P CA 0.296 63.277 63.100 -0.198 0.000 0.775 365 P CB 0.860 32.386 31.700 -0.290 0.000 0.854 366 Y N 2.215 122.494 120.300 -0.034 0.000 2.347 366 Y HA 0.139 4.685 4.550 -0.006 0.000 0.294 366 Y C 1.307 177.193 175.900 -0.023 0.000 1.117 366 Y CA 1.024 59.102 58.100 -0.037 0.000 1.184 366 Y CB 0.627 39.093 38.460 0.009 0.000 1.047 366 Y HN 0.245 nan 8.280 nan 0.000 0.546 367 R N -0.020 120.556 120.500 0.127 0.000 2.668 367 R HA 0.525 4.862 4.340 -0.006 0.000 0.272 367 R C -2.250 174.140 176.300 0.150 0.000 1.019 367 R CA -0.672 55.480 56.100 0.087 0.000 0.894 367 R CB 2.262 32.674 30.300 0.187 0.000 1.228 367 R HN -0.147 nan 8.270 nan 0.000 0.460 368 V N 4.377 124.374 119.914 0.138 0.000 2.439 368 V HA 0.268 4.384 4.120 -0.006 0.000 0.277 368 V C -0.299 175.924 176.094 0.215 0.000 1.008 368 V CA -0.878 61.560 62.300 0.229 0.000 0.846 368 V CB 1.353 33.307 31.823 0.218 0.000 1.031 368 V HN 0.450 nan 8.190 nan 0.000 0.441 369 K N 3.733 124.280 120.400 0.245 0.000 2.248 369 K HA 0.495 4.811 4.320 -0.006 0.000 0.281 369 K C -0.781 175.877 176.600 0.096 0.000 1.054 369 K CA -0.270 56.099 56.287 0.138 0.000 0.903 369 K CB 1.630 34.178 32.500 0.081 0.000 1.077 369 K HN 0.451 nan 8.250 nan 0.000 0.474 370 V N 5.635 125.517 119.914 -0.054 0.000 2.364 370 V HA 0.311 4.428 4.120 -0.006 0.000 0.272 370 V C 0.887 176.884 176.094 -0.161 0.000 1.036 370 V CA -0.782 61.342 62.300 -0.293 0.000 0.880 370 V CB 0.977 32.591 31.823 -0.348 0.000 0.991 370 V HN 0.580 nan 8.190 nan 0.000 0.460 371 R N 4.258 124.705 120.500 -0.088 0.000 2.441 371 R HA 0.399 4.736 4.340 -0.006 0.000 0.300 371 R C 0.177 176.474 176.300 -0.005 0.000 1.284 371 R CA -0.160 55.949 56.100 0.015 0.000 1.069 371 R CB 0.184 30.582 30.300 0.164 0.000 1.087 371 R HN 0.854 nan 8.270 nan 0.000 0.519 372 A N 7.007 129.829 122.820 0.004 0.000 2.404 372 A HA 0.273 4.589 4.320 -0.006 0.000 0.273 372 A C -1.546 176.117 177.584 0.131 0.000 1.144 372 A CA -1.444 50.631 52.037 0.063 0.000 0.806 372 A CB 0.600 19.633 19.000 0.055 0.000 1.080 372 A HN 0.577 nan 8.150 nan 0.000 0.509 373 P HA -0.167 nan 4.420 nan 0.000 0.213 373 P C 1.497 178.865 177.300 0.113 0.000 1.170 373 P CA 1.811 64.970 63.100 0.099 0.000 0.898 373 P CB -0.057 31.682 31.700 0.064 0.000 0.787 374 S N -0.598 115.165 115.700 0.105 0.000 2.423 374 S HA -0.200 4.267 4.470 -0.006 0.000 0.238 374 S C 1.685 176.365 174.600 0.134 0.000 1.028 374 S CA 1.288 59.547 58.200 0.098 0.000 1.000 374 S CB -1.271 61.981 63.200 0.087 0.000 0.797 374 S HN 0.144 nan 8.310 nan 0.000 0.487 375 F N 2.436 122.403 119.950 0.029 0.000 2.084 375 F HA -0.115 4.409 4.527 -0.005 0.000 0.296 375 F C 2.261 178.075 175.800 0.023 0.000 1.111 375 F CA 1.492 59.510 58.000 0.030 0.000 1.224 375 F CB -0.446 38.571 39.000 0.028 0.000 0.991 375 F HN 0.113 nan 8.300 nan 0.000 0.471 376 V N -1.298 118.636 119.914 0.033 0.000 2.951 376 V HA -0.066 4.050 4.120 -0.006 0.000 0.255 376 V C 1.682 177.731 176.094 -0.075 0.000 1.088 376 V CA 1.657 63.908 62.300 -0.081 0.000 1.109 376 V CB -1.015 30.838 31.823 0.051 0.000 0.724 376 V HN 0.294 nan 8.190 nan 0.000 0.471 377 N N 0.624 119.309 118.700 -0.023 0.000 2.520 377 N HA -0.001 4.735 4.740 -0.006 0.000 0.185 377 N C 1.344 176.829 175.510 -0.041 0.000 1.068 377 N CA 1.209 54.248 53.050 -0.019 0.000 0.911 377 N CB -0.089 38.402 38.487 0.007 0.000 0.961 377 N HN 0.510 nan 8.380 nan 0.000 0.446 378 L N 0.826 121.998 121.223 -0.085 0.000 2.529 378 L HA 0.094 4.431 4.340 -0.006 0.000 0.223 378 L C 1.731 178.542 176.870 -0.098 0.000 1.113 378 L CA 0.751 55.542 54.840 -0.082 0.000 0.861 378 L CB 0.006 42.003 42.059 -0.103 0.000 1.012 378 L HN 0.052 nan 8.230 nan 0.000 0.461 379 Q N -1.589 118.135 119.800 -0.127 0.000 2.369 379 Q HA -0.007 4.330 4.340 -0.006 0.000 0.206 379 Q C 1.429 177.399 176.000 -0.049 0.000 0.963 379 Q CA 1.098 56.838 55.803 -0.105 0.000 0.894 379 Q CB 0.055 28.718 28.738 -0.125 0.000 0.965 379 Q HN 0.415 nan 8.270 nan 0.000 0.475 380 S N 0.525 116.202 115.700 -0.037 0.000 2.605 380 S HA 0.051 4.517 4.470 -0.006 0.000 0.217 380 S C 1.340 175.972 174.600 0.053 0.000 0.958 380 S CA -0.054 58.143 58.200 -0.006 0.000 0.919 380 S CB 0.197 63.377 63.200 -0.034 0.000 0.780 380 S HN 0.226 nan 8.310 nan 0.000 0.507 381 L N 2.516 123.759 121.223 0.034 0.000 2.127 381 L HA 0.218 4.555 4.340 -0.006 0.000 0.203 381 L C -1.474 175.430 176.870 0.057 0.000 1.080 381 L CA 1.173 56.040 54.840 0.045 0.000 0.768 381 L CB -0.919 41.153 42.059 0.022 0.000 0.924 381 L HN 0.028 nan 8.230 nan 0.000 0.444 382 P HA -0.170 nan 4.420 nan 0.000 0.225 382 P C 0.741 178.087 177.300 0.077 0.000 1.148 382 P CA 1.260 64.385 63.100 0.040 0.000 0.779 382 P CB -0.119 31.594 31.700 0.021 0.000 0.780 383 Y N -0.100 120.190 120.300 -0.016 0.000 2.476 383 Y HA 0.319 4.866 4.550 -0.006 0.000 0.283 383 Y C 2.233 178.131 175.900 -0.003 0.000 1.109 383 Y CA 0.603 58.697 58.100 -0.010 0.000 1.246 383 Y CB -0.555 37.898 38.460 -0.012 0.000 1.068 383 Y HN -0.142 nan 8.280 nan 0.000 0.552 384 A N -0.204 122.739 122.820 0.205 0.000 1.855 384 A HA -0.200 4.117 4.320 -0.006 0.000 0.215 384 A C 1.937 179.546 177.584 0.041 0.000 1.191 384 A CA 1.668 53.793 52.037 0.146 0.000 0.613 384 A CB -1.516 17.554 19.000 0.118 0.000 0.829 384 A HN 0.635 nan 8.150 nan 0.000 0.442 385 C N -0.869 118.444 119.300 0.022 0.000 2.625 385 C HA 0.447 4.904 4.460 -0.006 0.000 0.285 385 C C 0.910 175.878 174.990 -0.036 0.000 1.279 385 C CA -0.905 58.114 59.018 0.001 0.000 1.698 385 C CB -2.017 25.733 27.740 0.017 0.000 1.821 385 C HN 0.435 nan 8.230 nan 0.000 0.600 386 K N 2.317 122.667 120.400 -0.084 0.000 2.473 386 K HA 0.332 4.648 4.320 -0.006 0.000 0.277 386 K C 1.372 177.912 176.600 -0.101 0.000 1.052 386 K CA 1.171 57.383 56.287 -0.125 0.000 1.114 386 K CB -0.628 31.715 32.500 -0.261 0.000 0.869 386 K HN 0.946 nan 8.250 nan 0.000 0.481 387 G N 2.811 111.569 108.800 -0.069 0.000 2.200 387 G HA2 -0.325 3.632 3.960 -0.006 0.000 0.267 387 G HA3 -0.325 3.632 3.960 -0.006 0.000 0.267 387 G C -0.090 174.787 174.900 -0.038 0.000 0.993 387 G CA 0.986 46.054 45.100 -0.052 0.000 0.701 387 G HN 0.703 nan 8.290 nan 0.000 0.524 388 E N -0.807 119.375 120.200 -0.031 0.000 2.700 388 E HA 0.505 4.852 4.350 -0.006 0.000 0.253 388 E C 0.764 177.360 176.600 -0.007 0.000 1.175 388 E CA -0.899 55.491 56.400 -0.017 0.000 1.010 388 E CB 0.425 30.118 29.700 -0.011 0.000 1.284 388 E HN 0.224 nan 8.360 nan 0.000 0.557 389 Q N -0.336 119.464 119.800 0.001 0.000 2.870 389 Q HA -0.023 4.314 4.340 -0.006 0.000 0.189 389 Q C 0.538 176.544 176.000 0.010 0.000 1.161 389 Q CA 0.547 56.354 55.803 0.006 0.000 1.248 389 Q CB 0.523 29.267 28.738 0.010 0.000 1.302 389 Q HN 0.355 nan 8.270 nan 0.000 0.693 390 V N -0.806 119.116 119.914 0.014 0.000 3.250 390 V HA 0.113 4.230 4.120 -0.006 0.000 0.240 390 V C -1.584 174.524 176.094 0.024 0.000 1.275 390 V CA 0.274 62.584 62.300 0.017 0.000 1.206 390 V CB -0.378 31.454 31.823 0.014 0.000 0.976 390 V HN 0.659 nan 8.190 nan 0.000 0.467 391 P HA -0.049 nan 4.420 nan 0.000 0.226 391 P C 0.851 178.175 177.300 0.039 0.000 1.153 391 P CA 1.183 64.301 63.100 0.030 0.000 0.777 391 P CB 0.033 31.749 31.700 0.027 0.000 0.794 392 D N -1.599 118.823 120.400 0.037 0.000 2.317 392 D HA -0.014 4.623 4.640 -0.006 0.000 0.211 392 D C 1.579 177.911 176.300 0.052 0.000 0.966 392 D CA 0.578 54.606 54.000 0.046 0.000 0.876 392 D CB -0.252 40.570 40.800 0.037 0.000 0.927 392 D HN 0.216 nan 8.370 nan 0.000 0.519 393 M N 0.423 120.050 119.600 0.045 0.000 2.476 393 M HA -0.100 4.376 4.480 -0.006 0.000 0.262 393 M C 1.504 177.838 176.300 0.058 0.000 1.079 393 M CA 0.527 55.855 55.300 0.047 0.000 1.104 393 M CB 0.326 32.947 32.600 0.036 0.000 1.409 393 M HN -0.165 nan 8.290 nan 0.000 0.467 394 V N 0.291 120.242 119.914 0.061 0.000 2.244 394 V HA -0.190 3.927 4.120 -0.006 0.000 0.244 394 V C 2.500 178.649 176.094 0.091 0.000 1.042 394 V CA 1.980 64.322 62.300 0.070 0.000 1.006 394 V CB -1.353 30.508 31.823 0.064 0.000 0.641 394 V HN 0.591 nan 8.190 nan 0.000 0.446 395 A N -0.620 122.260 122.820 0.099 0.000 2.121 395 A HA -0.097 4.220 4.320 -0.006 0.000 0.218 395 A C 2.037 179.701 177.584 0.133 0.000 1.154 395 A CA 1.246 53.361 52.037 0.129 0.000 0.679 395 A CB -0.512 18.575 19.000 0.145 0.000 0.795 395 A HN 0.433 nan 8.150 nan 0.000 0.458 396 I N -0.611 120.021 120.570 0.104 0.000 3.111 396 I HA 0.018 4.185 4.170 -0.006 0.000 0.272 396 I C 1.756 177.931 176.117 0.096 0.000 1.268 396 I CA 0.401 61.759 61.300 0.096 0.000 1.467 396 I CB -0.210 37.833 38.000 0.071 0.000 1.087 396 I HN 0.338 nan 8.210 nan 0.000 0.467 397 I N -0.442 120.188 120.570 0.099 0.000 2.556 397 I HA -0.036 4.130 4.170 -0.006 0.000 0.251 397 I C 2.371 178.563 176.117 0.125 0.000 1.105 397 I CA 0.885 62.242 61.300 0.096 0.000 1.436 397 I CB -0.381 37.670 38.000 0.086 0.000 1.139 397 I HN 0.121 nan 8.210 nan 0.000 0.438 398 A N 0.753 123.668 122.820 0.158 0.000 2.125 398 A HA -0.168 4.149 4.320 -0.006 0.000 0.219 398 A C 2.281 180.073 177.584 0.348 0.000 1.156 398 A CA 1.837 54.011 52.037 0.228 0.000 0.671 398 A CB -0.636 18.489 19.000 0.208 0.000 0.794 398 A HN 0.529 nan 8.150 nan 0.000 0.459 399 S N -0.874 114.988 115.700 0.269 0.000 2.562 399 S HA 0.190 4.657 4.470 -0.006 0.000 0.221 399 S C 1.102 175.751 174.600 0.081 0.000 0.975 399 S CA 0.447 58.815 58.200 0.280 0.000 0.918 399 S CB -0.281 63.047 63.200 0.214 0.000 0.772 399 S HN 0.435 nan 8.310 nan 0.000 0.531 400 L N 1.299 122.555 121.223 0.054 0.000 2.700 400 L HA 0.286 4.623 4.340 -0.006 0.000 0.234 400 L C 0.142 176.981 176.870 -0.052 0.000 1.156 400 L CA -0.140 54.693 54.840 -0.012 0.000 0.946 400 L CB -0.355 41.717 42.059 0.022 0.000 1.216 400 L HN 0.125 nan 8.230 nan 0.000 0.493 401 D N 1.436 121.788 120.400 -0.080 0.000 2.704 401 D HA -0.129 4.507 4.640 -0.006 0.000 0.232 401 D C -2.158 174.133 176.300 -0.015 0.000 1.183 401 D CA 0.218 54.155 54.000 -0.106 0.000 0.647 401 D CB 0.023 40.618 40.800 -0.342 0.000 1.013 401 D HN 0.176 nan 8.370 nan 0.000 0.415 402 P HA 0.315 nan 4.420 nan 0.000 0.286 402 P C -0.547 176.788 177.300 0.057 0.000 1.261 402 P CA -0.630 62.499 63.100 0.048 0.000 0.821 402 P CB 1.672 33.411 31.700 0.065 0.000 1.013 403 V N 4.802 124.735 119.914 0.032 0.000 2.448 403 V HA 0.138 4.255 4.120 -0.006 0.000 0.295 403 V C 1.698 177.828 176.094 0.060 0.000 1.025 403 V CA -0.559 61.736 62.300 -0.008 0.000 0.859 403 V CB 1.599 33.300 31.823 -0.203 0.000 0.988 403 V HN 0.498 nan 8.190 nan 0.000 0.431 404 M N 2.936 122.628 119.600 0.153 0.000 2.117 404 M HA -0.042 4.435 4.480 -0.006 0.000 0.262 404 M C 2.221 178.640 176.300 0.200 0.000 1.065 404 M CA 2.015 57.431 55.300 0.193 0.000 1.114 404 M CB -1.327 31.407 32.600 0.223 0.000 1.361 404 M HN 0.850 nan 8.290 nan 0.000 0.408 405 G N 0.025 108.982 108.800 0.261 0.000 2.450 405 G HA2 -0.255 3.701 3.960 -0.006 0.000 0.220 405 G HA3 -0.255 3.701 3.960 -0.006 0.000 0.220 405 G C 1.424 176.343 174.900 0.033 0.000 1.130 405 G CA 1.118 46.359 45.100 0.234 0.000 0.760 405 G HN 0.482 nan 8.290 nan 0.000 0.557 406 D N 0.053 120.454 120.400 0.002 0.000 2.085 406 D HA -0.111 4.526 4.640 -0.006 0.000 0.199 406 D C 2.737 179.087 176.300 0.084 0.000 0.981 406 D CA 1.430 55.436 54.000 0.010 0.000 0.834 406 D CB -0.325 40.503 40.800 0.047 0.000 0.992 406 D HN 0.131 nan 8.370 nan 0.000 0.457 407 V N 1.242 121.250 119.914 0.157 0.000 2.255 407 V HA -0.213 3.904 4.120 -0.006 0.000 0.247 407 V C 1.775 178.027 176.094 0.263 0.000 1.051 407 V CA 2.431 64.907 62.300 0.292 0.000 1.018 407 V CB -0.415 31.573 31.823 0.274 0.000 0.641 407 V HN 0.099 nan 8.190 nan 0.000 0.445 408 D N 0.125 120.651 120.400 0.210 0.000 2.085 408 D HA -0.021 4.616 4.640 -0.006 0.000 0.199 408 D C 1.407 177.824 176.300 0.196 0.000 0.981 408 D CA 1.276 55.406 54.000 0.217 0.000 0.834 408 D CB -0.320 40.618 40.800 0.231 0.000 0.992 408 D HN 0.797 nan 8.370 nan 0.000 0.457 409 R N 0.000 120.592 120.500 0.153 0.000 2.786 409 R HA 0.000 4.337 4.340 -0.006 0.000 0.208 409 R CA 0.000 56.190 56.100 0.150 0.000 0.921 409 R CB 0.000 30.251 30.300 -0.081 0.000 0.687 409 R HN 0.000 nan 8.270 nan 0.000 0.535