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 2hkj_1_A DATA FIRST_RESID 10 DATA SEQUENCE LSPAEFFKRN PELAGFPNPA RALYQTVREL IENSLDATDV HGILPNIKIT DATA SEQUENCE IDLIDDARQI YKVNVVDNGI GIPPQEVPNA FGRVLYSSKY VNRQTRGMYG DATA SEQUENCE LGVKAAVLYS QMHQDKPIEI ETSPVNSKRI YTFKLKIDIN KNEPIIVERG DATA SEQUENCE SVENTRGFHG TSVAISIPGD WPKAKSRIYE YIKRTYIITP YAEFIFKDPE DATA SEQUENCE GNVTYYPRLT NKIPKPPQEV KPHPYGVDRE EIKILINNLK RDYTIKEFLV DATA SEQUENCE NEFQSIGDTT ADKILELAGL KPNKKVKNLT EEEITRLVET FKKYEDFRSP DATA SEQUENCE SADSLSVIGE DLIELGLKKI FNPDFAASIT RKPKAYQGHP FIVEAGVAFG DATA SEQUENCE GSIPVGEEPI VLRYANKIPL IYDEKSDVIW KVVEELDWKR YGIESDQYQM DATA SEQUENCE VVMVHLCSTK IPYKSAGKES IAEVEDIEKE IKNALMEVAR KLKQYLSEKR DATA SEQUENCE KEQEAKKKLL A 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 10 L HA 0.000 nan 4.340 nan 0.000 0.249 10 L C 0.000 176.960 176.870 0.151 0.000 1.165 10 L CA 0.000 54.937 54.840 0.162 0.000 0.813 10 L CB 0.000 42.203 42.059 0.241 0.000 0.961 11 S N 1.019 116.801 115.700 0.137 0.000 2.576 11 S HA 0.281 4.788 4.470 0.061 0.000 0.272 11 S C -1.977 172.651 174.600 0.046 0.000 1.352 11 S CA -0.809 57.425 58.200 0.057 0.000 1.021 11 S CB 0.838 64.013 63.200 -0.042 0.000 0.887 11 S HN 0.488 nan 8.310 nan 0.000 0.542 12 P HA -0.076 nan 4.420 nan 0.000 0.216 12 P C 1.555 178.905 177.300 0.084 0.000 1.150 12 P CA 1.849 64.965 63.100 0.027 0.000 0.837 12 P CB -0.235 31.433 31.700 -0.054 0.000 0.786 13 A N -0.335 122.467 122.820 -0.030 0.000 1.877 13 A HA -0.220 4.137 4.320 0.061 0.000 0.216 13 A C 2.296 179.947 177.584 0.112 0.000 1.186 13 A CA 1.824 53.864 52.037 0.005 0.000 0.620 13 A CB -1.279 17.668 19.000 -0.089 0.000 0.822 13 A HN 0.083 nan 8.150 nan 0.000 0.443 14 E N -1.166 119.086 120.200 0.086 0.000 2.150 14 E HA -0.080 4.307 4.350 0.061 0.000 0.193 14 E C 1.576 178.244 176.600 0.113 0.000 0.985 14 E CA 0.861 57.315 56.400 0.091 0.000 0.814 14 E CB -0.361 29.386 29.700 0.078 0.000 0.752 14 E HN 0.606 nan 8.360 nan 0.000 0.466 15 F N -0.487 119.489 119.950 0.043 0.000 2.134 15 F HA -0.158 4.406 4.527 0.061 0.000 0.299 15 F C 1.899 177.729 175.800 0.050 0.000 1.097 15 F CA 1.246 59.271 58.000 0.041 0.000 1.264 15 F CB -0.286 38.740 39.000 0.044 0.000 1.001 15 F HN 0.120 nan 8.300 nan 0.000 0.479 16 F N 1.491 121.516 119.950 0.125 0.000 2.065 16 F HA -0.276 4.288 4.527 0.062 0.000 0.298 16 F C 2.269 178.033 175.800 -0.060 0.000 1.112 16 F CA 2.233 60.241 58.000 0.013 0.000 1.212 16 F CB -0.629 38.350 39.000 -0.036 0.000 0.975 16 F HN -0.155 nan 8.300 nan 0.000 0.476 17 K N -0.270 120.118 120.400 -0.019 0.000 2.103 17 K HA -0.167 4.190 4.320 0.061 0.000 0.207 17 K C 2.143 178.616 176.600 -0.213 0.000 1.048 17 K CA 1.800 58.017 56.287 -0.117 0.000 0.930 17 K CB -0.186 32.316 32.500 0.004 0.000 0.716 17 K HN 0.293 nan 8.250 nan 0.000 0.444 18 R N 0.059 120.425 120.500 -0.225 0.000 2.210 18 R HA 0.087 4.463 4.340 0.061 0.000 0.203 18 R C 0.323 176.428 176.300 -0.326 0.000 1.010 18 R CA 0.590 56.540 56.100 -0.251 0.000 1.008 18 R CB 0.284 30.435 30.300 -0.248 0.000 0.923 18 R HN 0.150 nan 8.270 nan 0.000 0.469 19 N N 0.487 118.933 118.700 -0.424 0.000 2.610 19 N HA 0.113 4.889 4.740 0.061 0.000 0.307 19 N C -2.317 172.999 175.510 -0.324 0.000 1.813 19 N CA -0.805 52.015 53.050 -0.384 0.000 0.901 19 N CB 1.471 39.618 38.487 -0.567 0.000 1.354 19 N HN 0.062 nan 8.380 nan 0.000 0.491 20 P HA -0.123 nan 4.420 nan 0.000 0.226 20 P C 1.359 178.538 177.300 -0.201 0.000 1.153 20 P CA 1.061 63.813 63.100 -0.580 0.000 0.777 20 P CB 0.345 31.665 31.700 -0.633 0.000 0.794 21 E N 1.062 121.180 120.200 -0.136 0.000 2.268 21 E HA -0.132 4.255 4.350 0.061 0.000 0.195 21 E C 1.689 178.267 176.600 -0.036 0.000 0.995 21 E CA 0.881 57.234 56.400 -0.078 0.000 0.836 21 E CB -1.134 28.522 29.700 -0.074 0.000 0.763 21 E HN 0.323 nan 8.360 nan 0.000 0.491 22 L N 0.175 121.393 121.223 -0.008 0.000 2.599 22 L HA 0.178 4.554 4.340 0.061 0.000 0.230 22 L C 1.855 178.809 176.870 0.140 0.000 1.141 22 L CA 0.634 55.527 54.840 0.089 0.000 0.877 22 L CB -0.024 42.129 42.059 0.157 0.000 1.009 22 L HN 0.133 nan 8.230 nan 0.000 0.447 23 A N -0.818 122.029 122.820 0.044 0.000 2.571 23 A HA 0.524 4.881 4.320 0.061 0.000 0.274 23 A C 1.395 178.670 177.584 -0.514 0.000 1.196 23 A CA 0.414 52.394 52.037 -0.096 0.000 0.957 23 A CB 0.286 19.443 19.000 0.262 0.000 1.150 23 A HN 0.366 nan 8.150 nan 0.000 0.539 24 G N -1.245 107.376 108.800 -0.297 0.000 2.143 24 G HA2 -0.275 3.722 3.960 0.061 0.000 0.249 24 G HA3 -0.275 3.722 3.960 0.061 0.000 0.249 24 G C 0.037 174.698 174.900 -0.399 0.000 0.981 24 G CA 0.424 45.325 45.100 -0.331 0.000 0.665 24 G HN 0.558 nan 8.290 nan 0.000 0.528 25 F N 0.777 120.590 119.950 -0.229 0.000 2.739 25 F HA 0.322 4.885 4.527 0.060 0.000 0.345 25 F C -0.705 174.976 175.800 -0.199 0.000 1.373 25 F CA -1.389 56.458 58.000 -0.256 0.000 1.160 25 F CB 1.234 40.089 39.000 -0.241 0.000 1.137 25 F HN 0.004 nan 8.300 nan 0.000 0.524 26 P HA -0.075 nan 4.420 nan 0.000 0.221 26 P C -0.660 176.616 177.300 -0.041 0.000 1.150 26 P CA 1.247 64.302 63.100 -0.074 0.000 0.800 26 P CB 0.186 31.815 31.700 -0.118 0.000 0.787 27 N N -3.997 114.674 118.700 -0.049 0.000 3.046 27 N HA 0.224 5.001 4.740 0.061 0.000 0.243 27 N C -2.879 172.635 175.510 0.007 0.000 1.452 27 N CA -1.837 51.209 53.050 -0.007 0.000 0.882 27 N CB -0.213 38.247 38.487 -0.045 0.000 1.425 27 N HN -0.403 nan 8.380 nan 0.000 0.517 28 P HA -0.077 nan 4.420 nan 0.000 0.216 28 P C 1.037 178.351 177.300 0.022 0.000 1.150 28 P CA 2.228 65.402 63.100 0.124 0.000 0.837 28 P CB -0.047 31.744 31.700 0.152 0.000 0.786 29 A N -0.040 122.768 122.820 -0.020 0.000 1.883 29 A HA -0.216 4.140 4.320 0.061 0.000 0.217 29 A C 2.286 179.812 177.584 -0.097 0.000 1.186 29 A CA 1.518 53.521 52.037 -0.056 0.000 0.624 29 A CB -0.905 18.053 19.000 -0.070 0.000 0.822 29 A HN -0.004 nan 8.150 nan 0.000 0.444 30 R N -0.599 119.799 120.500 -0.169 0.000 2.090 30 R HA 0.039 4.415 4.340 0.061 0.000 0.228 30 R C 2.442 178.549 176.300 -0.323 0.000 1.110 30 R CA 1.223 57.187 56.100 -0.228 0.000 0.973 30 R CB -1.110 28.990 30.300 -0.333 0.000 0.869 30 R HN 0.529 nan 8.270 nan 0.000 0.440 31 A N 1.437 124.004 122.820 -0.421 0.000 1.883 31 A HA -0.186 4.170 4.320 0.061 0.000 0.217 31 A C 2.176 179.555 177.584 -0.343 0.000 1.186 31 A CA 1.301 52.949 52.037 -0.649 0.000 0.624 31 A CB -0.579 18.064 19.000 -0.594 0.000 0.822 31 A HN 0.214 nan 8.150 nan 0.000 0.444 32 L N -1.438 119.707 121.223 -0.129 0.000 1.994 32 L HA -0.157 4.220 4.340 0.061 0.000 0.208 32 L C 2.371 179.207 176.870 -0.057 0.000 1.071 32 L CA 2.587 57.399 54.840 -0.047 0.000 0.745 32 L CB -1.055 40.973 42.059 -0.052 0.000 0.892 32 L HN 0.567 nan 8.230 nan 0.000 0.431 33 Y N -0.081 120.105 120.300 -0.190 0.000 2.114 33 Y HA -0.354 4.233 4.550 0.062 0.000 0.282 33 Y C 2.697 178.410 175.900 -0.312 0.000 1.165 33 Y CA 2.394 60.368 58.100 -0.210 0.000 1.148 33 Y CB -0.418 37.954 38.460 -0.147 0.000 0.972 33 Y HN 0.379 nan 8.280 nan 0.000 0.504 34 Q N 0.088 119.583 119.800 -0.507 0.000 2.079 34 Q HA -0.102 4.275 4.340 0.061 0.000 0.200 34 Q C 2.198 177.950 176.000 -0.414 0.000 0.974 34 Q CA 2.501 57.910 55.803 -0.657 0.000 0.840 34 Q CB -0.682 27.502 28.738 -0.925 0.000 0.898 34 Q HN 0.538 nan 8.270 nan 0.000 0.430 35 T N -0.323 114.069 114.554 -0.269 0.000 2.720 35 T HA -0.131 4.255 4.350 0.061 0.000 0.268 35 T C 1.770 176.410 174.700 -0.100 0.000 1.037 35 T CA 1.454 63.527 62.100 -0.044 0.000 1.144 35 T CB -0.410 68.499 68.868 0.067 0.000 0.864 35 T HN 0.088 nan 8.240 nan 0.000 0.444 36 V N 1.469 121.269 119.914 -0.190 0.000 2.295 36 V HA -0.200 3.957 4.120 0.061 0.000 0.246 36 V C 2.646 178.566 176.094 -0.290 0.000 1.049 36 V CA 1.662 63.838 62.300 -0.206 0.000 1.024 36 V CB -0.544 31.134 31.823 -0.243 0.000 0.648 36 V HN 0.411 nan 8.190 nan 0.000 0.447 37 R N -0.207 119.959 120.500 -0.556 0.000 2.094 37 R HA -0.178 4.198 4.340 0.061 0.000 0.239 37 R C 2.337 178.523 176.300 -0.190 0.000 1.137 37 R CA 1.703 57.442 56.100 -0.602 0.000 0.943 37 R CB -0.477 29.309 30.300 -0.856 0.000 0.850 37 R HN 0.497 nan 8.270 nan 0.000 0.433 38 E N 0.960 121.082 120.200 -0.130 0.000 2.085 38 E HA -0.178 4.208 4.350 0.061 0.000 0.194 38 E C 2.195 178.809 176.600 0.024 0.000 0.994 38 E CA 1.139 57.533 56.400 -0.010 0.000 0.801 38 E CB -0.266 29.454 29.700 0.035 0.000 0.743 38 E HN 0.374 nan 8.360 nan 0.000 0.453 39 L N 0.291 121.528 121.223 0.023 0.000 2.056 39 L HA -0.122 4.254 4.340 0.061 0.000 0.207 39 L C 2.615 179.534 176.870 0.082 0.000 1.078 39 L CA 0.826 55.706 54.840 0.067 0.000 0.749 39 L CB -0.408 41.697 42.059 0.075 0.000 0.901 39 L HN 0.071 nan 8.230 nan 0.000 0.433 40 I N -0.116 120.497 120.570 0.071 0.000 2.226 40 I HA -0.274 3.933 4.170 0.061 0.000 0.245 40 I C 2.455 178.660 176.117 0.146 0.000 1.100 40 I CA 1.365 62.742 61.300 0.128 0.000 1.374 40 I CB -0.246 37.842 38.000 0.147 0.000 1.057 40 I HN 0.283 nan 8.210 nan 0.000 0.413 41 E N 0.702 120.981 120.200 0.130 0.000 2.085 41 E HA -0.223 4.163 4.350 0.061 0.000 0.194 41 E C 1.910 178.573 176.600 0.104 0.000 0.994 41 E CA 1.280 57.755 56.400 0.124 0.000 0.801 41 E CB -0.127 29.643 29.700 0.115 0.000 0.743 41 E HN 0.424 nan 8.360 nan 0.000 0.453 42 N N 0.207 118.958 118.700 0.085 0.000 2.120 42 N HA -0.088 4.689 4.740 0.061 0.000 0.188 42 N C 1.839 177.408 175.510 0.097 0.000 1.024 42 N CA 0.985 54.080 53.050 0.075 0.000 0.852 42 N CB -0.305 38.214 38.487 0.052 0.000 1.003 42 N HN -0.039 nan 8.380 nan 0.000 0.424 43 S N 0.707 116.475 115.700 0.112 0.000 2.382 43 S HA 0.027 4.533 4.470 0.061 0.000 0.228 43 S C 2.032 176.707 174.600 0.125 0.000 1.027 43 S CA 0.611 58.883 58.200 0.121 0.000 0.991 43 S CB -0.132 63.147 63.200 0.132 0.000 0.823 43 S HN 0.245 nan 8.310 nan 0.000 0.469 44 L N 1.012 122.316 121.223 0.135 0.000 2.072 44 L HA -0.083 4.293 4.340 0.061 0.000 0.205 44 L C 2.009 178.958 176.870 0.132 0.000 1.079 44 L CA 1.012 55.933 54.840 0.136 0.000 0.752 44 L CB -0.487 41.659 42.059 0.145 0.000 0.906 44 L HN 0.138 nan 8.230 nan 0.000 0.436 45 D N 0.083 120.556 120.400 0.121 0.000 2.264 45 D HA -0.098 4.579 4.640 0.061 0.000 0.208 45 D C 2.048 178.458 176.300 0.183 0.000 0.966 45 D CA 1.173 55.243 54.000 0.116 0.000 0.864 45 D CB 0.138 40.996 40.800 0.097 0.000 0.933 45 D HN 0.289 nan 8.370 nan 0.000 0.499 46 A N -0.162 122.763 122.820 0.176 0.000 2.169 46 A HA 0.019 4.376 4.320 0.061 0.000 0.212 46 A C 2.010 179.728 177.584 0.224 0.000 1.153 46 A CA 1.567 53.717 52.037 0.189 0.000 0.756 46 A CB -0.154 18.907 19.000 0.102 0.000 0.813 46 A HN 0.339 nan 8.150 nan 0.000 0.471 47 T N -1.850 112.825 114.554 0.200 0.000 3.391 47 T HA 0.004 4.390 4.350 0.061 0.000 0.233 47 T C 1.482 176.274 174.700 0.153 0.000 0.960 47 T CA 0.788 62.989 62.100 0.167 0.000 1.342 47 T CB -0.702 68.241 68.868 0.126 0.000 1.124 47 T HN 0.354 nan 8.240 nan 0.000 0.396 48 D N 1.730 122.209 120.400 0.131 0.000 2.224 48 D HA -0.034 4.643 4.640 0.061 0.000 0.205 48 D C 1.952 178.240 176.300 -0.020 0.000 0.965 48 D CA 0.478 54.526 54.000 0.080 0.000 0.852 48 D CB -0.912 40.004 40.800 0.193 0.000 0.947 48 D HN 0.361 nan 8.370 nan 0.000 0.494 49 V N 0.471 120.350 119.914 -0.059 0.000 2.759 49 V HA -0.150 4.007 4.120 0.061 0.000 0.256 49 V C 1.310 177.121 176.094 -0.472 0.000 1.080 49 V CA 1.317 63.457 62.300 -0.268 0.000 1.101 49 V CB -0.750 30.870 31.823 -0.339 0.000 0.698 49 V HN 0.449 nan 8.190 nan 0.000 0.477 50 H N -0.771 118.296 119.070 -0.003 0.000 2.528 50 H HA 0.362 4.954 4.556 0.060 0.000 0.282 50 H C 1.738 177.049 175.328 -0.029 0.000 1.097 50 H CA 0.718 56.754 56.048 -0.020 0.000 1.121 50 H CB 0.634 30.381 29.762 -0.025 0.000 1.590 50 H HN 0.436 nan 8.280 nan 0.000 0.553 51 G N 1.584 110.392 108.800 0.013 0.000 2.143 51 G HA2 -0.258 3.739 3.960 0.061 0.000 0.249 51 G HA3 -0.258 3.739 3.960 0.061 0.000 0.249 51 G C 0.121 175.029 174.900 0.012 0.000 0.981 51 G CA -0.024 45.070 45.100 -0.011 0.000 0.665 51 G HN 0.339 nan 8.290 nan 0.000 0.528 52 I N 1.239 121.840 120.570 0.052 0.000 2.354 52 I HA 0.367 4.574 4.170 0.061 0.000 0.292 52 I C 0.951 177.119 176.117 0.085 0.000 0.989 52 I CA -1.035 60.312 61.300 0.079 0.000 1.188 52 I CB 1.405 39.478 38.000 0.122 0.000 1.342 52 I HN -0.065 nan 8.210 nan 0.000 0.457 53 L N 8.518 129.790 121.223 0.082 0.000 2.562 53 L HA 0.123 4.500 4.340 0.061 0.000 0.271 53 L C -2.142 174.781 176.870 0.088 0.000 1.167 53 L CA -1.463 53.448 54.840 0.117 0.000 0.917 53 L CB -0.366 41.749 42.059 0.094 0.000 1.187 53 L HN 0.260 nan 8.230 nan 0.000 0.482 54 P HA 0.081 nan 4.420 nan 0.000 0.271 54 P C -0.989 176.241 177.300 -0.117 0.000 1.233 54 P CA -0.065 63.025 63.100 -0.016 0.000 0.764 54 P CB 0.478 32.145 31.700 -0.056 0.000 0.825 55 N N 3.910 122.573 118.700 -0.062 0.000 2.564 55 N HA 0.385 5.162 4.740 0.061 0.000 0.248 55 N C -0.695 174.799 175.510 -0.026 0.000 0.986 55 N CA -0.192 52.823 53.050 -0.058 0.000 0.921 55 N CB 0.834 39.327 38.487 0.009 0.000 1.136 55 N HN 0.305 nan 8.380 nan 0.000 0.509 56 I N 2.035 122.565 120.570 -0.067 0.000 2.436 56 I HA 0.316 4.523 4.170 0.061 0.000 0.289 56 I C -0.277 175.938 176.117 0.164 0.000 1.010 56 I CA -0.837 60.500 61.300 0.061 0.000 1.098 56 I CB 1.550 39.615 38.000 0.109 0.000 1.266 56 I HN -0.079 nan 8.210 nan 0.000 0.434 57 K N 7.483 127.982 120.400 0.165 0.000 2.274 57 K HA 0.630 4.986 4.320 0.061 0.000 0.262 57 K C -0.944 175.767 176.600 0.185 0.000 0.961 57 K CA -0.576 55.821 56.287 0.183 0.000 0.833 57 K CB 2.325 34.909 32.500 0.139 0.000 1.102 57 K HN 0.441 nan 8.250 nan 0.000 0.436 58 I N 1.884 122.590 120.570 0.227 0.000 2.389 58 I HA 0.208 4.415 4.170 0.061 0.000 0.288 58 I C 0.199 176.489 176.117 0.289 0.000 0.999 58 I CA -0.436 60.996 61.300 0.220 0.000 1.129 58 I CB 1.935 40.021 38.000 0.144 0.000 1.288 58 I HN 0.583 nan 8.210 nan 0.000 0.444 59 T N 4.486 119.151 114.554 0.185 0.000 2.863 59 T HA 0.826 5.213 4.350 0.061 0.000 0.285 59 T C -0.598 174.161 174.700 0.098 0.000 1.009 59 T CA -0.659 61.514 62.100 0.122 0.000 0.989 59 T CB 1.530 70.430 68.868 0.054 0.000 1.004 59 T HN 0.327 nan 8.240 nan 0.000 0.455 60 I N 2.269 122.851 120.570 0.021 0.000 2.466 60 I HA 0.440 4.646 4.170 0.061 0.000 0.289 60 I C -0.988 175.097 176.117 -0.053 0.000 1.026 60 I CA -0.855 60.445 61.300 0.001 0.000 1.078 60 I CB 2.005 39.973 38.000 -0.054 0.000 1.249 60 I HN 0.634 nan 8.210 nan 0.000 0.429 61 D N 5.758 126.182 120.400 0.040 0.000 2.498 61 D HA 0.314 4.991 4.640 0.061 0.000 0.247 61 D C -0.821 175.506 176.300 0.046 0.000 1.070 61 D CA -0.532 53.474 54.000 0.009 0.000 0.842 61 D CB 3.294 44.090 40.800 -0.007 0.000 1.361 61 D HN 0.213 nan 8.370 nan 0.000 0.484 62 L N 3.328 124.517 121.223 -0.056 0.000 2.385 62 L HA 0.212 4.589 4.340 0.061 0.000 0.281 62 L C 0.927 177.669 176.870 -0.213 0.000 1.106 62 L CA 0.231 54.877 54.840 -0.323 0.000 0.856 62 L CB -0.071 41.818 42.059 -0.284 0.000 1.186 62 L HN 0.469 nan 8.230 nan 0.000 0.453 63 I N 0.010 120.455 120.570 -0.209 0.000 3.854 63 I HA 0.398 4.605 4.170 0.061 0.000 0.312 63 I C -0.182 175.873 176.117 -0.103 0.000 1.273 63 I CA 0.136 61.371 61.300 -0.109 0.000 1.298 63 I CB 0.314 38.284 38.000 -0.050 0.000 1.071 63 I HN 0.487 nan 8.210 nan 0.000 0.428 64 D N 1.209 121.521 120.400 -0.147 0.000 2.375 64 D HA 0.069 4.746 4.640 0.061 0.000 0.241 64 D C 0.029 176.252 176.300 -0.129 0.000 1.361 64 D CA -0.201 53.737 54.000 -0.103 0.000 0.995 64 D CB 1.433 42.194 40.800 -0.064 0.000 1.312 64 D HN 0.023 nan 8.370 nan 0.000 0.576 65 D N 2.871 123.212 120.400 -0.098 0.000 2.084 65 D HA -0.092 4.585 4.640 0.061 0.000 0.196 65 D C 1.734 178.007 176.300 -0.044 0.000 0.985 65 D CA 1.534 55.485 54.000 -0.081 0.000 0.826 65 D CB 0.240 41.013 40.800 -0.046 0.000 0.978 65 D HN 0.444 nan 8.370 nan 0.000 0.456 66 A N 0.569 123.372 122.820 -0.028 0.000 1.902 66 A HA -0.123 4.234 4.320 0.061 0.000 0.217 66 A C 2.228 179.809 177.584 -0.005 0.000 1.181 66 A CA 1.278 53.309 52.037 -0.010 0.000 0.623 66 A CB -0.383 18.612 19.000 -0.008 0.000 0.818 66 A HN 0.258 nan 8.150 nan 0.000 0.443 67 R N -1.286 119.206 120.500 -0.014 0.000 2.317 67 R HA 0.087 4.463 4.340 0.061 0.000 0.208 67 R C -0.288 176.018 176.300 0.009 0.000 0.914 67 R CA 0.187 56.287 56.100 -0.001 0.000 1.060 67 R CB 0.200 30.499 30.300 -0.002 0.000 1.015 67 R HN 0.421 nan 8.270 nan 0.000 0.498 68 Q N 0.825 120.610 119.800 -0.025 0.000 2.460 68 Q HA -0.170 4.206 4.340 0.061 0.000 0.311 68 Q C -0.812 175.194 176.000 0.011 0.000 1.396 68 Q CA 0.866 56.660 55.803 -0.015 0.000 0.838 68 Q CB -1.216 27.608 28.738 0.143 0.000 1.140 68 Q HN 0.294 nan 8.270 nan 0.000 0.415 69 I N 1.013 121.511 120.570 -0.120 0.000 2.359 69 I HA 0.341 4.548 4.170 0.061 0.000 0.294 69 I C 0.405 176.416 176.117 -0.177 0.000 0.987 69 I CA -0.452 60.838 61.300 -0.017 0.000 1.225 69 I CB 0.728 38.729 38.000 0.001 0.000 1.366 69 I HN 0.063 nan 8.210 nan 0.000 0.466 70 Y N 4.123 124.476 120.300 0.087 0.000 2.485 70 Y HA 0.417 5.004 4.550 0.061 0.000 0.345 70 Y C 0.348 176.289 175.900 0.069 0.000 0.998 70 Y CA -0.862 57.279 58.100 0.069 0.000 1.059 70 Y CB 2.153 40.665 38.460 0.086 0.000 1.234 70 Y HN 0.395 nan 8.280 nan 0.000 0.461 71 K N 2.413 122.922 120.400 0.183 0.000 2.240 71 K HA 0.614 4.971 4.320 0.061 0.000 0.271 71 K C -1.682 174.996 176.600 0.130 0.000 1.018 71 K CA -0.476 55.889 56.287 0.130 0.000 0.874 71 K CB 0.873 33.417 32.500 0.072 0.000 1.098 71 K HN 0.529 nan 8.250 nan 0.000 0.458 72 V N 5.053 125.042 119.914 0.125 0.000 2.370 72 V HA 0.265 4.421 4.120 0.061 0.000 0.283 72 V C -0.248 175.902 176.094 0.093 0.000 1.023 72 V CA -0.848 61.517 62.300 0.107 0.000 0.857 72 V CB 1.237 33.121 31.823 0.100 0.000 0.985 72 V HN 0.838 nan 8.190 nan 0.000 0.443 73 N N 3.894 122.647 118.700 0.089 0.000 2.399 73 N HA 0.601 5.377 4.740 0.061 0.000 0.280 73 N C -1.689 173.880 175.510 0.099 0.000 1.008 73 N CA -0.324 52.778 53.050 0.086 0.000 0.894 73 N CB 2.169 40.699 38.487 0.071 0.000 1.273 73 N HN 0.413 nan 8.380 nan 0.000 0.486 74 V N 3.290 123.266 119.914 0.104 0.000 2.540 74 V HA 0.493 4.650 4.120 0.061 0.000 0.302 74 V C -0.299 175.869 176.094 0.124 0.000 1.035 74 V CA -0.666 61.703 62.300 0.116 0.000 0.873 74 V CB 1.767 33.657 31.823 0.112 0.000 0.992 74 V HN 0.381 nan 8.190 nan 0.000 0.428 75 V N 4.270 124.261 119.914 0.129 0.000 2.588 75 V HA 0.653 4.809 4.120 0.061 0.000 0.304 75 V C -0.753 175.420 176.094 0.132 0.000 1.042 75 V CA -0.567 61.814 62.300 0.135 0.000 0.877 75 V CB 2.011 33.911 31.823 0.129 0.000 0.996 75 V HN 1.122 nan 8.190 nan 0.000 0.425 76 D N 2.081 122.559 120.400 0.130 0.000 2.531 76 D HA 0.371 5.048 4.640 0.061 0.000 0.244 76 D C -0.119 176.223 176.300 0.071 0.000 1.090 76 D CA -0.839 53.221 54.000 0.100 0.000 0.989 76 D CB 1.141 42.001 40.800 0.099 0.000 1.433 76 D HN 0.377 nan 8.370 nan 0.000 0.492 77 N N -0.335 118.384 118.700 0.031 0.000 2.380 77 N HA 0.234 5.010 4.740 0.061 0.000 0.255 77 N C 0.453 175.994 175.510 0.051 0.000 1.158 77 N CA -0.560 52.452 53.050 -0.063 0.000 0.878 77 N CB 0.447 38.889 38.487 -0.076 0.000 1.138 77 N HN 0.502 nan 8.380 nan 0.000 0.509 78 G N 0.893 109.744 108.800 0.085 0.000 2.504 78 G HA2 0.313 4.310 3.960 0.061 0.000 0.257 78 G HA3 0.313 4.310 3.960 0.061 0.000 0.257 78 G C 1.036 176.003 174.900 0.110 0.000 1.451 78 G CA -0.491 44.678 45.100 0.115 0.000 1.059 78 G HN 0.323 nan 8.290 nan 0.000 0.550 79 I N -1.805 118.739 120.570 -0.043 0.000 3.291 79 I HA 0.380 4.587 4.170 0.061 0.000 0.279 79 I C 1.094 177.154 176.117 -0.094 0.000 1.294 79 I CA 0.446 61.645 61.300 -0.169 0.000 1.428 79 I CB -0.936 36.843 38.000 -0.368 0.000 1.070 79 I HN 0.895 nan 8.210 nan 0.000 0.478 80 G N 2.155 110.943 108.800 -0.021 0.000 2.855 80 G HA2 -0.185 3.812 3.960 0.061 0.000 0.352 80 G HA3 -0.185 3.812 3.960 0.061 0.000 0.352 80 G C -0.728 174.187 174.900 0.025 0.000 1.415 80 G CA -0.176 44.943 45.100 0.031 0.000 0.871 80 G HN 0.414 nan 8.290 nan 0.000 0.543 81 I N 0.819 121.434 120.570 0.075 0.000 2.436 81 I HA 0.384 4.591 4.170 0.061 0.000 0.289 81 I C -2.309 173.836 176.117 0.046 0.000 1.010 81 I CA -2.297 59.033 61.300 0.050 0.000 1.098 81 I CB 2.519 40.568 38.000 0.081 0.000 1.266 81 I HN 0.208 nan 8.210 nan 0.000 0.434 82 P HA 0.042 nan 4.420 nan 0.000 0.263 82 P C -1.872 175.394 177.300 -0.058 0.000 1.195 82 P CA -0.877 62.201 63.100 -0.035 0.000 0.762 82 P CB 0.101 31.777 31.700 -0.039 0.000 0.799 83 P HA -0.256 nan 4.420 nan 0.000 0.216 83 P C 1.335 178.644 177.300 0.015 0.000 1.150 83 P CA 1.675 64.731 63.100 -0.074 0.000 0.843 83 P CB -0.190 31.170 31.700 -0.566 0.000 0.787 84 Q N 0.416 120.189 119.800 -0.046 0.000 2.291 84 Q HA -0.130 4.247 4.340 0.061 0.000 0.205 84 Q C 1.413 177.397 176.000 -0.026 0.000 0.970 84 Q CA 1.444 57.238 55.803 -0.014 0.000 0.876 84 Q CB -0.815 27.909 28.738 -0.023 0.000 0.935 84 Q HN 0.365 nan 8.270 nan 0.000 0.455 85 E N 0.442 120.616 120.200 -0.044 0.000 2.442 85 E HA 0.035 4.422 4.350 0.061 0.000 0.195 85 E C 1.929 178.484 176.600 -0.075 0.000 1.030 85 E CA 0.191 56.561 56.400 -0.051 0.000 0.869 85 E CB 0.412 30.084 29.700 -0.045 0.000 0.857 85 E HN 0.101 nan 8.360 nan 0.000 0.505 86 V N 1.647 121.480 119.914 -0.135 0.000 2.295 86 V HA -0.185 3.971 4.120 0.061 0.000 0.246 86 V C -0.847 175.171 176.094 -0.126 0.000 1.049 86 V CA 1.914 64.090 62.300 -0.207 0.000 1.024 86 V CB -1.160 30.200 31.823 -0.771 0.000 0.648 86 V HN 0.207 nan 8.190 nan 0.000 0.447 87 P HA -0.112 nan 4.420 nan 0.000 0.215 87 P C 1.216 178.516 177.300 -0.001 0.000 1.157 87 P CA 1.440 64.501 63.100 -0.066 0.000 0.874 87 P CB -0.116 31.569 31.700 -0.025 0.000 0.790 88 N N -0.883 117.805 118.700 -0.020 0.000 2.331 88 N HA -0.032 4.745 4.740 0.061 0.000 0.180 88 N C 1.650 177.122 175.510 -0.063 0.000 1.019 88 N CA 1.148 54.183 53.050 -0.025 0.000 0.881 88 N CB -0.901 37.572 38.487 -0.023 0.000 0.972 88 N HN 0.048 nan 8.380 nan 0.000 0.435 89 A N -0.273 122.486 122.820 -0.103 0.000 1.972 89 A HA -0.047 4.310 4.320 0.061 0.000 0.219 89 A C 1.546 178.872 177.584 -0.430 0.000 1.169 89 A CA 1.096 52.965 52.037 -0.279 0.000 0.635 89 A CB -0.519 18.260 19.000 -0.368 0.000 0.810 89 A HN 0.244 nan 8.150 nan 0.000 0.446 90 F N -1.757 118.134 119.950 -0.098 0.000 2.694 90 F HA 0.296 4.858 4.527 0.058 0.000 0.292 90 F C 2.068 177.817 175.800 -0.084 0.000 1.121 90 F CA 0.617 58.564 58.000 -0.088 0.000 1.352 90 F CB 0.388 39.334 39.000 -0.090 0.000 1.107 90 F HN 0.257 nan 8.300 nan 0.000 0.597 91 G N -0.050 108.796 108.800 0.077 0.000 3.735 91 G HA2 0.242 4.238 3.960 0.061 0.000 0.283 91 G HA3 0.242 4.238 3.960 0.061 0.000 0.283 91 G C -0.029 174.870 174.900 -0.002 0.000 1.007 91 G CA -0.171 44.950 45.100 0.034 0.000 0.821 91 G HN 0.057 nan 8.290 nan 0.000 0.505 92 R N 0.662 121.146 120.500 -0.027 0.000 2.569 92 R HA 0.419 4.796 4.340 0.061 0.000 0.293 92 R C -1.398 174.860 176.300 -0.069 0.000 1.186 92 R CA -0.316 55.767 56.100 -0.028 0.000 0.956 92 R CB 1.850 32.153 30.300 0.005 0.000 1.196 92 R HN -0.042 nan 8.270 nan 0.000 0.444 93 V N 6.269 126.114 119.914 -0.115 0.000 2.488 93 V HA 0.193 4.350 4.120 0.061 0.000 0.277 93 V C 0.787 176.757 176.094 -0.207 0.000 1.046 93 V CA -0.359 61.838 62.300 -0.171 0.000 0.986 93 V CB 1.045 32.741 31.823 -0.212 0.000 0.989 93 V HN 0.634 nan 8.190 nan 0.000 0.475 94 L N 4.539 125.684 121.223 -0.130 0.000 2.467 94 L HA 0.143 4.520 4.340 0.061 0.000 0.270 94 L C 0.870 177.655 176.870 -0.141 0.000 1.205 94 L CA 0.030 54.839 54.840 -0.051 0.000 0.828 94 L CB 0.033 42.091 42.059 -0.002 0.000 1.101 94 L HN 0.600 nan 8.230 nan 0.000 0.479 95 Y N -0.193 120.110 120.300 0.004 0.000 2.516 95 Y HA -0.041 4.546 4.550 0.061 0.000 0.291 95 Y C 1.121 177.027 175.900 0.010 0.000 1.131 95 Y CA 0.204 58.310 58.100 0.010 0.000 1.281 95 Y CB 0.286 38.753 38.460 0.011 0.000 1.013 95 Y HN 0.672 nan 8.280 nan 0.000 0.554 96 S N -2.274 113.489 115.700 0.105 0.000 2.550 96 S HA 0.411 4.917 4.470 0.061 0.000 0.270 96 S C -0.589 174.036 174.600 0.042 0.000 1.145 96 S CA -1.183 57.054 58.200 0.061 0.000 0.852 96 S CB 1.562 64.808 63.200 0.077 0.000 1.119 96 S HN -0.094 nan 8.310 nan 0.000 0.465 97 S N 1.794 117.511 115.700 0.028 0.000 2.549 97 S HA 0.493 5.000 4.470 0.061 0.000 0.286 97 S C 0.683 175.315 174.600 0.053 0.000 1.314 97 S CA -0.112 58.103 58.200 0.026 0.000 1.062 97 S CB 0.025 63.232 63.200 0.013 0.000 0.865 97 S HN 1.021 nan 8.310 nan 0.000 0.498 98 K N 2.949 123.381 120.400 0.055 0.000 2.350 98 K HA 0.179 4.535 4.320 0.061 0.000 0.279 98 K C -0.344 176.327 176.600 0.119 0.000 1.027 98 K CA -0.294 56.048 56.287 0.090 0.000 0.969 98 K CB -0.068 32.476 32.500 0.073 0.000 0.954 98 K HN 0.684 nan 8.250 nan 0.000 0.474 99 Y N 1.872 122.201 120.300 0.048 0.000 2.810 99 Y HA 0.179 4.765 4.550 0.060 0.000 0.332 99 Y C 0.404 176.350 175.900 0.076 0.000 1.243 99 Y CA 0.311 58.453 58.100 0.070 0.000 1.537 99 Y CB 0.524 39.024 38.460 0.067 0.000 1.265 99 Y HN 0.368 nan 8.280 nan 0.000 0.572 100 V N 7.403 127.239 119.914 -0.129 0.000 2.432 100 V HA 0.072 4.228 4.120 0.061 0.000 0.271 100 V C 0.254 176.438 176.094 0.150 0.000 1.046 100 V CA -0.247 62.059 62.300 0.011 0.000 0.945 100 V CB 0.944 32.736 31.823 -0.052 0.000 0.992 100 V HN 0.842 nan 8.190 nan 0.000 0.471 101 N N 4.023 122.821 118.700 0.163 0.000 2.160 101 N HA 0.208 4.985 4.740 0.061 0.000 0.226 101 N C 0.116 175.684 175.510 0.097 0.000 1.256 101 N CA -0.018 53.128 53.050 0.160 0.000 0.890 101 N CB 0.979 39.554 38.487 0.147 0.000 1.116 101 N HN 0.608 nan 8.380 nan 0.000 0.517 102 R N 0.907 121.457 120.500 0.083 0.000 2.536 102 R HA 0.124 4.501 4.340 0.061 0.000 0.269 102 R C -1.159 175.176 176.300 0.059 0.000 1.113 102 R CA -0.424 55.712 56.100 0.060 0.000 0.948 102 R CB 1.815 32.141 30.300 0.042 0.000 1.237 102 R HN 0.024 nan 8.270 nan 0.000 0.441 103 Q N 2.492 122.327 119.800 0.058 0.000 2.300 103 Q HA 0.099 4.476 4.340 0.061 0.000 0.280 103 Q C -0.845 175.189 176.000 0.058 0.000 1.033 103 Q CA 0.675 56.516 55.803 0.064 0.000 0.903 103 Q CB 0.758 29.539 28.738 0.070 0.000 1.195 103 Q HN 0.687 nan 8.270 nan 0.000 0.386 104 T N 1.323 115.915 114.554 0.064 0.000 2.896 104 T HA 0.568 4.954 4.350 0.061 0.000 0.297 104 T C -0.653 174.095 174.700 0.080 0.000 1.108 104 T CA -1.081 61.057 62.100 0.064 0.000 1.004 104 T CB 1.308 70.207 68.868 0.051 0.000 1.159 104 T HN 0.665 nan 8.240 nan 0.000 0.499 105 R N 0.572 121.123 120.500 0.085 0.000 2.390 105 R HA 0.667 5.044 4.340 0.061 0.000 0.291 105 R C 0.417 176.767 176.300 0.083 0.000 1.070 105 R CA 0.002 56.162 56.100 0.101 0.000 1.014 105 R CB 1.016 31.382 30.300 0.110 0.000 1.007 105 R HN 1.228 nan 8.270 nan 0.000 0.466 106 G N 1.711 110.560 108.800 0.081 0.000 2.435 106 G HA2 -0.076 3.920 3.960 0.061 0.000 0.603 106 G HA3 -0.076 3.920 3.960 0.061 0.000 0.603 106 G C 0.047 174.932 174.900 -0.025 0.000 1.496 106 G CA -0.869 44.254 45.100 0.039 0.000 0.896 106 G HN 0.541 nan 8.290 nan 0.000 0.657 107 M N 0.053 119.529 119.600 -0.207 0.000 2.334 107 M HA 0.185 4.702 4.480 0.061 0.000 0.266 107 M C 0.188 176.205 176.300 -0.471 0.000 1.082 107 M CA 1.089 56.072 55.300 -0.528 0.000 1.141 107 M CB 0.146 32.041 32.600 -1.176 0.000 1.380 107 M HN 0.473 nan 8.290 nan 0.000 0.440 108 Y N -0.282 119.993 120.300 -0.041 0.000 2.331 108 Y HA 0.397 4.984 4.550 0.060 0.000 0.338 108 Y C 1.292 177.184 175.900 -0.013 0.000 0.992 108 Y CA -0.939 57.151 58.100 -0.018 0.000 1.121 108 Y CB 0.892 39.367 38.460 0.024 0.000 1.184 108 Y HN 0.043 nan 8.280 nan 0.000 0.469 109 G N 1.985 110.872 108.800 0.145 0.000 2.422 109 G HA2 -0.211 3.786 3.960 0.061 0.000 0.218 109 G HA3 -0.211 3.786 3.960 0.061 0.000 0.218 109 G C 1.285 176.198 174.900 0.023 0.000 1.146 109 G CA 0.731 45.867 45.100 0.061 0.000 0.769 109 G HN 0.546 nan 8.290 nan 0.000 0.547 110 L N 0.925 122.155 121.223 0.012 0.000 2.376 110 L HA 0.244 4.621 4.340 0.061 0.000 0.219 110 L C 2.241 179.057 176.870 -0.089 0.000 1.133 110 L CA 0.889 55.673 54.840 -0.093 0.000 0.816 110 L CB -0.968 40.953 42.059 -0.230 0.000 0.933 110 L HN 0.449 nan 8.230 nan 0.000 0.449 111 G N -0.368 108.429 108.800 -0.005 0.000 2.614 111 G HA2 -0.418 3.578 3.960 0.061 0.000 0.303 111 G HA3 -0.418 3.578 3.960 0.061 0.000 0.303 111 G C 1.153 176.033 174.900 -0.034 0.000 1.270 111 G CA 0.547 45.647 45.100 -0.000 0.000 0.988 111 G HN 0.149 nan 8.290 nan 0.000 0.551 112 V N 1.373 121.254 119.914 -0.055 0.000 2.568 112 V HA -0.129 4.028 4.120 0.061 0.000 0.253 112 V C 2.776 178.824 176.094 -0.077 0.000 1.072 112 V CA 3.239 65.520 62.300 -0.033 0.000 1.084 112 V CB -0.581 31.217 31.823 -0.042 0.000 0.676 112 V HN 0.663 nan 8.190 nan 0.000 0.469 113 K N 0.122 120.429 120.400 -0.154 0.000 2.209 113 K HA -0.098 4.258 4.320 0.061 0.000 0.204 113 K C 2.210 178.597 176.600 -0.355 0.000 1.048 113 K CA 1.314 57.483 56.287 -0.196 0.000 0.940 113 K CB -0.376 32.002 32.500 -0.202 0.000 0.729 113 K HN 0.587 nan 8.250 nan 0.000 0.451 114 A N 1.587 124.107 122.820 -0.500 0.000 1.898 114 A HA -0.080 4.276 4.320 0.061 0.000 0.216 114 A C 2.396 179.462 177.584 -0.863 0.000 1.181 114 A CA 1.662 53.071 52.037 -1.046 0.000 0.620 114 A CB -0.620 17.732 19.000 -1.080 0.000 0.819 114 A HN 0.310 nan 8.150 nan 0.000 0.442 115 A N -0.404 122.216 122.820 -0.333 0.000 1.902 115 A HA -0.024 4.333 4.320 0.061 0.000 0.217 115 A C 2.236 179.843 177.584 0.039 0.000 1.181 115 A CA 1.888 53.935 52.037 0.018 0.000 0.623 115 A CB -0.978 18.134 19.000 0.186 0.000 0.818 115 A HN 0.396 nan 8.150 nan 0.000 0.443 116 V N 0.021 119.927 119.914 -0.014 0.000 2.261 116 V HA -0.274 3.882 4.120 0.061 0.000 0.246 116 V C 2.560 178.643 176.094 -0.020 0.000 1.047 116 V CA 1.966 64.279 62.300 0.022 0.000 1.015 116 V CB -0.896 30.957 31.823 0.050 0.000 0.642 116 V HN 0.569 nan 8.190 nan 0.000 0.446 117 L N -1.327 119.824 121.223 -0.120 0.000 1.990 117 L HA -0.284 4.093 4.340 0.061 0.000 0.213 117 L C 2.497 179.385 176.870 0.031 0.000 1.072 117 L CA 2.395 57.181 54.840 -0.090 0.000 0.755 117 L CB -0.667 41.257 42.059 -0.225 0.000 0.889 117 L HN 0.392 nan 8.230 nan 0.000 0.432 118 Y N -0.137 120.130 120.300 -0.055 0.000 2.128 118 Y HA -0.347 4.239 4.550 0.061 0.000 0.284 118 Y C 3.022 178.996 175.900 0.123 0.000 1.154 118 Y CA 1.860 60.026 58.100 0.110 0.000 1.149 118 Y CB -0.391 38.154 38.460 0.142 0.000 0.976 118 Y HN 0.156 nan 8.280 nan 0.000 0.505 119 S N -0.391 115.443 115.700 0.224 0.000 2.368 119 S HA -0.338 4.169 4.470 0.061 0.000 0.226 119 S C 1.959 176.568 174.600 0.015 0.000 1.044 119 S CA 2.105 60.383 58.200 0.130 0.000 1.062 119 S CB -0.386 62.891 63.200 0.129 0.000 0.931 119 S HN 0.604 nan 8.310 nan 0.000 0.440 120 Q N 0.091 119.880 119.800 -0.018 0.000 2.230 120 Q HA 0.234 4.611 4.340 0.061 0.000 0.202 120 Q C 2.136 178.060 176.000 -0.126 0.000 0.963 120 Q CA 1.095 56.867 55.803 -0.051 0.000 0.866 120 Q CB -0.244 28.473 28.738 -0.036 0.000 0.931 120 Q HN 0.611 nan 8.270 nan 0.000 0.452 121 M N -1.076 118.380 119.600 -0.239 0.000 2.229 121 M HA -0.147 4.370 4.480 0.061 0.000 0.264 121 M C 0.952 176.922 176.300 -0.550 0.000 1.063 121 M CA 1.220 56.240 55.300 -0.466 0.000 1.114 121 M CB 0.112 32.260 32.600 -0.754 0.000 1.387 121 M HN 0.242 nan 8.290 nan 0.000 0.420 122 H N -1.447 117.525 119.070 -0.163 0.000 3.046 122 H HA 0.264 4.857 4.556 0.061 0.000 0.262 122 H C -0.012 175.260 175.328 -0.093 0.000 1.044 122 H CA 0.271 56.214 56.048 -0.175 0.000 1.209 122 H CB 0.491 30.047 29.762 -0.344 0.000 1.507 122 H HN 0.383 nan 8.280 nan 0.000 0.507 123 Q N -0.924 118.890 119.800 0.022 0.000 2.814 123 Q HA 0.279 4.656 4.340 0.061 0.000 0.322 123 Q C -0.906 175.101 176.000 0.011 0.000 0.861 123 Q CA -0.704 55.115 55.803 0.028 0.000 0.773 123 Q CB 0.867 29.635 28.738 0.050 0.000 1.423 123 Q HN -0.245 nan 8.270 nan 0.000 0.495 124 D N -0.836 119.573 120.400 0.014 0.000 2.479 124 D HA 0.140 4.817 4.640 0.061 0.000 0.216 124 D C -0.424 175.882 176.300 0.011 0.000 1.110 124 D CA 0.027 54.032 54.000 0.007 0.000 0.841 124 D CB 0.660 41.463 40.800 0.005 0.000 1.040 124 D HN 0.243 nan 8.370 nan 0.000 0.505 125 K N 2.833 123.244 120.400 0.018 0.000 2.270 125 K HA 0.236 4.592 4.320 0.061 0.000 0.276 125 K C -2.192 174.419 176.600 0.019 0.000 1.023 125 K CA -1.484 54.814 56.287 0.018 0.000 0.955 125 K CB 0.885 33.399 32.500 0.023 0.000 0.975 125 K HN 0.063 nan 8.250 nan 0.000 0.471 126 P HA 0.171 nan 4.420 nan 0.000 0.274 126 P C 0.011 177.313 177.300 0.004 0.000 1.256 126 P CA -0.487 62.619 63.100 0.009 0.000 0.795 126 P CB 0.594 32.300 31.700 0.009 0.000 1.038 127 I N 0.906 121.467 120.570 -0.014 0.000 2.575 127 I HA 0.128 4.335 4.170 0.061 0.000 0.285 127 I C 1.001 177.076 176.117 -0.069 0.000 1.085 127 I CA 0.182 61.453 61.300 -0.048 0.000 1.403 127 I CB -0.449 37.489 38.000 -0.104 0.000 1.409 127 I HN 0.363 nan 8.210 nan 0.000 0.557 128 E N 6.368 126.530 120.200 -0.062 0.000 2.145 128 E HA 0.627 5.014 4.350 0.061 0.000 0.270 128 E C -1.030 175.530 176.600 -0.066 0.000 0.906 128 E CA -0.509 55.869 56.400 -0.036 0.000 0.761 128 E CB 2.282 31.982 29.700 -0.001 0.000 1.116 128 E HN 0.380 nan 8.360 nan 0.000 0.408 129 I N 2.244 122.795 120.570 -0.032 0.000 2.498 129 I HA 0.242 4.448 4.170 0.061 0.000 0.290 129 I C -0.444 175.766 176.117 0.155 0.000 1.032 129 I CA -0.489 60.797 61.300 -0.022 0.000 1.073 129 I CB 1.903 39.766 38.000 -0.229 0.000 1.251 129 I HN 0.379 nan 8.210 nan 0.000 0.426 130 E N 3.739 124.034 120.200 0.159 0.000 2.246 130 E HA 0.578 4.964 4.350 0.061 0.000 0.266 130 E C -1.088 175.665 176.600 0.255 0.000 0.880 130 E CA -0.738 55.783 56.400 0.202 0.000 0.762 130 E CB 2.828 32.609 29.700 0.135 0.000 1.180 130 E HN 0.447 nan 8.360 nan 0.000 0.416 131 T N 0.769 115.514 114.554 0.319 0.000 2.916 131 T HA 0.411 4.798 4.350 0.061 0.000 0.305 131 T C -1.581 173.326 174.700 0.345 0.000 1.119 131 T CA -0.586 61.702 62.100 0.313 0.000 1.008 131 T CB 1.668 70.713 68.868 0.295 0.000 1.129 131 T HN 0.287 nan 8.240 nan 0.000 0.480 132 S N 4.994 120.849 115.700 0.258 0.000 2.789 132 S HA 0.625 5.131 4.470 0.061 0.000 0.286 132 S C -2.906 171.766 174.600 0.120 0.000 1.153 132 S CA -1.214 57.123 58.200 0.228 0.000 1.084 132 S CB 0.989 64.347 63.200 0.262 0.000 1.036 132 S HN 0.479 nan 8.310 nan 0.000 0.484 133 P HA 0.037 nan 4.420 nan 0.000 0.268 133 P C -0.453 176.867 177.300 0.033 0.000 1.208 133 P CA -0.339 62.799 63.100 0.063 0.000 0.777 133 P CB 0.376 32.122 31.700 0.075 0.000 0.875 134 V N 4.205 124.080 119.914 -0.065 0.000 2.644 134 V HA -0.152 4.005 4.120 0.061 0.000 0.303 134 V C 1.118 177.201 176.094 -0.017 0.000 1.058 134 V CA 1.125 63.355 62.300 -0.117 0.000 1.228 134 V CB -1.216 30.458 31.823 -0.248 0.000 0.861 134 V HN 0.761 nan 8.190 nan 0.000 0.484 135 N N 1.399 120.117 118.700 0.030 0.000 2.948 135 N HA -0.166 4.611 4.740 0.061 0.000 0.239 135 N C 0.577 176.129 175.510 0.070 0.000 0.954 135 N CA 1.348 54.427 53.050 0.048 0.000 0.941 135 N CB -0.905 37.596 38.487 0.023 0.000 1.101 135 N HN 0.800 nan 8.380 nan 0.000 0.579 136 S N 0.143 115.900 115.700 0.095 0.000 2.568 136 S HA 0.162 4.669 4.470 0.061 0.000 0.282 136 S C 1.272 175.927 174.600 0.091 0.000 1.338 136 S CA 0.117 58.392 58.200 0.125 0.000 1.045 136 S CB 0.814 64.131 63.200 0.194 0.000 0.873 136 S HN 0.188 nan 8.310 nan 0.000 0.516 137 K N 2.297 122.738 120.400 0.068 0.000 2.444 137 K HA 0.172 4.529 4.320 0.061 0.000 0.193 137 K C 0.409 176.994 176.600 -0.025 0.000 1.024 137 K CA 0.469 56.774 56.287 0.030 0.000 1.077 137 K CB 0.240 32.756 32.500 0.027 0.000 0.833 137 K HN 0.465 nan 8.250 nan 0.000 0.517 138 R N 0.265 120.713 120.500 -0.087 0.000 2.808 138 R HA 0.450 4.827 4.340 0.061 0.000 0.272 138 R C -0.839 175.262 176.300 -0.332 0.000 0.995 138 R CA -0.771 55.163 56.100 -0.275 0.000 0.917 138 R CB 1.851 31.850 30.300 -0.501 0.000 1.217 138 R HN -0.071 nan 8.270 nan 0.000 0.471 139 I N 2.181 122.574 120.570 -0.295 0.000 2.359 139 I HA 0.295 4.501 4.170 0.061 0.000 0.294 139 I C -0.808 175.110 176.117 -0.333 0.000 0.987 139 I CA -0.679 60.531 61.300 -0.151 0.000 1.225 139 I CB 0.810 38.806 38.000 -0.006 0.000 1.366 139 I HN 0.357 nan 8.210 nan 0.000 0.466 140 Y N 3.607 123.953 120.300 0.076 0.000 2.330 140 Y HA 0.394 4.978 4.550 0.057 0.000 0.336 140 Y C 0.802 176.675 175.900 -0.045 0.000 1.036 140 Y CA -0.693 57.392 58.100 -0.026 0.000 1.125 140 Y CB 1.689 40.195 38.460 0.077 0.000 1.194 140 Y HN 0.495 nan 8.280 nan 0.000 0.469 141 T N 0.361 114.828 114.554 -0.146 0.000 2.885 141 T HA 0.821 5.208 4.350 0.061 0.000 0.285 141 T C -1.046 173.426 174.700 -0.381 0.000 1.019 141 T CA -0.769 61.270 62.100 -0.101 0.000 1.010 141 T CB 0.975 69.801 68.868 -0.071 0.000 1.022 141 T HN 0.330 nan 8.240 nan 0.000 0.466 142 F N 0.229 120.185 119.950 0.011 0.000 2.591 142 F HA 0.584 5.145 4.527 0.058 0.000 0.309 142 F C 0.086 175.858 175.800 -0.048 0.000 1.098 142 F CA -1.140 56.850 58.000 -0.016 0.000 0.937 142 F CB 2.605 41.581 39.000 -0.040 0.000 1.250 142 F HN 0.434 nan 8.300 nan 0.000 0.447 143 K N 3.204 123.690 120.400 0.143 0.000 2.292 143 K HA 0.790 5.146 4.320 0.061 0.000 0.257 143 K C -1.512 175.131 176.600 0.072 0.000 0.940 143 K CA -0.770 55.558 56.287 0.069 0.000 0.811 143 K CB 2.917 35.438 32.500 0.035 0.000 1.120 143 K HN 0.591 nan 8.250 nan 0.000 0.428 144 L N 1.720 122.955 121.223 0.020 0.000 2.424 144 L HA 0.532 4.908 4.340 0.061 0.000 0.258 144 L C -1.715 175.154 176.870 -0.001 0.000 0.995 144 L CA -0.634 54.211 54.840 0.009 0.000 0.821 144 L CB 2.066 44.088 42.059 -0.061 0.000 1.383 144 L HN 0.552 nan 8.230 nan 0.000 0.410 145 K N 3.495 123.902 120.400 0.012 0.000 2.443 145 K HA 0.503 4.860 4.320 0.061 0.000 0.251 145 K C -1.307 175.302 176.600 0.015 0.000 0.972 145 K CA -0.772 55.522 56.287 0.011 0.000 0.833 145 K CB 2.945 35.450 32.500 0.008 0.000 1.317 145 K HN 0.539 nan 8.250 nan 0.000 0.441 146 I N 1.592 122.169 120.570 0.010 0.000 2.395 146 I HA 0.042 4.249 4.170 0.061 0.000 0.289 146 I C -0.194 175.921 176.117 -0.003 0.000 1.023 146 I CA -0.171 61.131 61.300 0.003 0.000 1.350 146 I CB 0.679 38.672 38.000 -0.012 0.000 1.409 146 I HN 0.557 nan 8.210 nan 0.000 0.507 147 D N 7.846 128.247 120.400 0.003 0.000 2.363 147 D HA 0.012 4.689 4.640 0.061 0.000 0.263 147 D C 1.300 177.597 176.300 -0.004 0.000 1.258 147 D CA -0.017 53.984 54.000 0.002 0.000 0.907 147 D CB 0.765 41.572 40.800 0.011 0.000 1.107 147 D HN 0.587 nan 8.370 nan 0.000 0.495 148 I N 1.473 122.035 120.570 -0.013 0.000 2.830 148 I HA -0.127 4.080 4.170 0.061 0.000 0.263 148 I C 1.175 177.287 176.117 -0.007 0.000 1.230 148 I CA 0.395 61.684 61.300 -0.019 0.000 1.480 148 I CB -0.123 37.854 38.000 -0.038 0.000 1.095 148 I HN 0.110 nan 8.210 nan 0.000 0.455 149 N N 1.881 120.581 118.700 0.000 0.000 2.387 149 N HA 0.010 4.787 4.740 0.061 0.000 0.176 149 N C 1.462 176.988 175.510 0.025 0.000 1.022 149 N CA 0.849 53.905 53.050 0.011 0.000 0.883 149 N CB 0.040 38.531 38.487 0.008 0.000 1.019 149 N HN 0.474 nan 8.380 nan 0.000 0.435 150 K N 0.644 121.060 120.400 0.026 0.000 2.367 150 K HA 0.090 4.446 4.320 0.061 0.000 0.194 150 K C -0.189 176.445 176.600 0.057 0.000 1.027 150 K CA -0.153 56.159 56.287 0.041 0.000 1.075 150 K CB 0.209 32.729 32.500 0.033 0.000 0.845 150 K HN -0.034 nan 8.250 nan 0.000 0.529 151 N N 2.611 121.331 118.700 0.035 0.000 2.696 151 N HA -0.208 4.569 4.740 0.061 0.000 0.256 151 N C -1.502 174.030 175.510 0.038 0.000 1.031 151 N CA 1.178 54.242 53.050 0.022 0.000 0.730 151 N CB -0.897 37.603 38.487 0.021 0.000 0.894 151 N HN 0.586 nan 8.380 nan 0.000 0.544 152 E N -1.384 118.832 120.200 0.026 0.000 2.412 152 E HA 0.626 5.013 4.350 0.061 0.000 0.279 152 E C -3.245 173.369 176.600 0.022 0.000 0.984 152 E CA -2.151 54.267 56.400 0.030 0.000 0.788 152 E CB 1.769 31.491 29.700 0.038 0.000 1.277 152 E HN 0.000 nan 8.360 nan 0.000 0.455 153 P HA 0.243 nan 4.420 nan 0.000 0.275 153 P C -0.635 176.682 177.300 0.029 0.000 1.228 153 P CA -0.088 63.028 63.100 0.026 0.000 0.786 153 P CB 0.530 32.246 31.700 0.026 0.000 0.927 154 I N 3.497 124.084 120.570 0.029 0.000 2.382 154 I HA 0.279 4.486 4.170 0.061 0.000 0.286 154 I C -0.107 176.037 176.117 0.046 0.000 1.002 154 I CA -0.832 60.488 61.300 0.033 0.000 1.135 154 I CB 1.216 39.230 38.000 0.024 0.000 1.288 154 I HN 0.058 nan 8.210 nan 0.000 0.448 155 I N 7.676 128.282 120.570 0.061 0.000 2.291 155 I HA 0.099 4.306 4.170 0.061 0.000 0.292 155 I C 1.105 177.263 176.117 0.069 0.000 1.064 155 I CA 0.088 61.443 61.300 0.092 0.000 1.269 155 I CB 1.040 39.118 38.000 0.129 0.000 1.418 155 I HN 0.397 nan 8.210 nan 0.000 0.485 156 V N 5.407 125.358 119.914 0.061 0.000 2.446 156 V HA 0.014 4.171 4.120 0.061 0.000 0.244 156 V C 0.902 177.018 176.094 0.036 0.000 1.039 156 V CA 1.197 63.521 62.300 0.040 0.000 1.045 156 V CB -0.169 31.672 31.823 0.030 0.000 0.681 156 V HN 0.722 nan 8.190 nan 0.000 0.459 157 E N -0.888 119.340 120.200 0.047 0.000 2.343 157 E HA 0.597 4.984 4.350 0.061 0.000 0.278 157 E C -0.720 175.888 176.600 0.014 0.000 0.910 157 E CA -0.711 55.702 56.400 0.020 0.000 0.757 157 E CB 2.382 32.086 29.700 0.006 0.000 1.218 157 E HN 0.246 nan 8.360 nan 0.000 0.435 158 R N 2.269 122.736 120.500 -0.054 0.000 2.548 158 R HA 0.760 5.137 4.340 0.061 0.000 0.280 158 R C -1.223 174.961 176.300 -0.194 0.000 1.061 158 R CA -0.390 55.589 56.100 -0.203 0.000 0.915 158 R CB 1.666 31.895 30.300 -0.120 0.000 1.210 158 R HN 0.613 nan 8.270 nan 0.000 0.442 159 G N 0.652 109.286 108.800 -0.277 0.000 2.554 159 G HA2 0.521 4.518 3.960 0.061 0.000 0.306 159 G HA3 0.521 4.518 3.960 0.061 0.000 0.306 159 G C -1.590 173.211 174.900 -0.164 0.000 1.320 159 G CA -0.099 44.906 45.100 -0.160 0.000 0.800 159 G HN 0.910 nan 8.290 nan 0.000 0.481 160 S N -2.087 113.532 115.700 -0.135 0.000 2.567 160 S HA 0.818 5.324 4.470 0.061 0.000 0.270 160 S C -0.926 173.573 174.600 -0.167 0.000 1.152 160 S CA -0.018 58.062 58.200 -0.200 0.000 0.835 160 S CB 1.315 64.340 63.200 -0.292 0.000 1.115 160 S HN 2.264 nan 8.310 nan 0.000 0.459 161 V N -1.399 118.401 119.914 -0.190 0.000 3.078 161 V HA 0.740 4.897 4.120 0.061 0.000 0.311 161 V C -0.229 175.779 176.094 -0.143 0.000 1.138 161 V CA -1.019 61.200 62.300 -0.135 0.000 1.007 161 V CB 1.458 33.217 31.823 -0.107 0.000 1.045 161 V HN 1.212 nan 8.190 nan 0.000 0.432 162 E N 2.267 122.406 120.200 -0.101 0.000 2.414 162 E HA 0.080 4.467 4.350 0.061 0.000 0.263 162 E C -0.197 176.362 176.600 -0.069 0.000 1.000 162 E CA -0.092 56.261 56.400 -0.079 0.000 0.914 162 E CB 0.552 30.220 29.700 -0.054 0.000 0.948 162 E HN 0.784 nan 8.360 nan 0.000 0.444 163 N N 1.826 120.502 118.700 -0.040 0.000 2.379 163 N HA 0.209 4.985 4.740 0.061 0.000 0.260 163 N C -1.001 174.516 175.510 0.012 0.000 1.254 163 N CA -0.104 52.953 53.050 0.011 0.000 0.958 163 N CB 1.122 39.659 38.487 0.083 0.000 1.208 163 N HN 0.560 nan 8.380 nan 0.000 0.532 164 T N -2.027 112.549 114.554 0.038 0.000 2.942 164 T HA 0.401 4.788 4.350 0.061 0.000 0.289 164 T C 0.146 174.899 174.700 0.087 0.000 1.044 164 T CA -0.918 61.200 62.100 0.030 0.000 1.023 164 T CB 0.881 69.737 68.868 -0.019 0.000 1.123 164 T HN 0.505 nan 8.240 nan 0.000 0.512 165 R N 0.251 120.789 120.500 0.063 0.000 2.501 165 R HA 0.269 4.645 4.340 0.061 0.000 0.319 165 R C 1.492 177.854 176.300 0.104 0.000 0.913 165 R CA 1.672 57.815 56.100 0.072 0.000 1.104 165 R CB -0.996 29.333 30.300 0.048 0.000 0.901 165 R HN 1.268 nan 8.270 nan 0.000 0.407 166 G N 3.790 112.660 108.800 0.117 0.000 2.162 166 G HA2 -0.327 3.670 3.960 0.061 0.000 0.260 166 G HA3 -0.327 3.670 3.960 0.061 0.000 0.260 166 G C -0.146 174.828 174.900 0.124 0.000 0.976 166 G CA 0.175 45.351 45.100 0.127 0.000 0.655 166 G HN 0.620 nan 8.290 nan 0.000 0.533 167 F N 2.941 122.894 119.950 0.005 0.000 2.396 167 F HA 0.655 5.221 4.527 0.064 0.000 0.343 167 F C 0.495 176.294 175.800 -0.001 0.000 1.104 167 F CA -0.563 57.394 58.000 -0.073 0.000 1.161 167 F CB 0.630 39.602 39.000 -0.047 0.000 1.146 167 F HN 0.470 nan 8.300 nan 0.000 0.522 168 H N 2.619 121.026 119.070 -1.106 0.000 3.046 168 H HA 0.858 5.421 4.556 0.012 0.000 0.363 168 H C -0.367 174.376 175.328 -0.976 0.000 1.203 168 H CA -0.916 54.627 56.048 -0.842 0.000 1.169 168 H CB 1.348 30.910 29.762 -0.333 0.000 1.851 168 H HN 0.918 nan 8.280 nan 0.000 0.546 169 G N -0.028 108.508 108.800 -0.440 0.000 2.339 169 G HA2 0.412 4.409 3.960 0.061 0.000 0.275 169 G HA3 0.412 4.409 3.960 0.061 0.000 0.275 169 G C -1.512 173.402 174.900 0.023 0.000 1.323 169 G CA -0.344 44.656 45.100 -0.166 0.000 0.927 169 G HN 0.839 nan 8.290 nan 0.000 0.486 170 T N -0.115 114.506 114.554 0.112 0.000 2.956 170 T HA 0.685 5.072 4.350 0.061 0.000 0.312 170 T C -0.749 174.061 174.700 0.182 0.000 1.151 170 T CA 0.135 62.339 62.100 0.173 0.000 1.024 170 T CB 1.636 70.604 68.868 0.167 0.000 1.140 170 T HN 1.272 nan 8.240 nan 0.000 0.473 171 S N 2.016 117.826 115.700 0.183 0.000 2.502 171 S HA 0.780 5.286 4.470 0.061 0.000 0.304 171 S C -1.025 173.644 174.600 0.115 0.000 1.097 171 S CA -0.474 57.814 58.200 0.146 0.000 1.045 171 S CB 0.686 63.967 63.200 0.134 0.000 1.019 171 S HN 0.507 nan 8.310 nan 0.000 0.481 172 V N 3.448 123.427 119.914 0.107 0.000 2.588 172 V HA 0.877 5.034 4.120 0.061 0.000 0.304 172 V C -0.097 176.037 176.094 0.067 0.000 1.042 172 V CA -0.629 61.715 62.300 0.074 0.000 0.877 172 V CB 1.473 33.390 31.823 0.158 0.000 0.996 172 V HN 1.092 nan 8.190 nan 0.000 0.425 173 A N 6.075 128.915 122.820 0.033 0.000 2.343 173 A HA 0.931 5.287 4.320 0.061 0.000 0.308 173 A C -1.008 176.604 177.584 0.046 0.000 1.092 173 A CA -0.450 51.617 52.037 0.049 0.000 0.751 173 A CB 0.967 19.992 19.000 0.042 0.000 1.203 173 A HN 0.752 nan 8.150 nan 0.000 0.452 174 I N 1.754 122.371 120.570 0.079 0.000 2.466 174 I HA 0.327 4.534 4.170 0.061 0.000 0.289 174 I C -0.180 176.010 176.117 0.121 0.000 1.026 174 I CA -0.402 60.956 61.300 0.097 0.000 1.078 174 I CB 2.424 40.502 38.000 0.129 0.000 1.249 174 I HN 0.530 nan 8.210 nan 0.000 0.429 175 S N 7.306 123.076 115.700 0.115 0.000 2.462 175 S HA 0.797 5.304 4.470 0.061 0.000 0.294 175 S C -0.384 174.321 174.600 0.176 0.000 1.144 175 S CA -0.540 57.740 58.200 0.133 0.000 1.088 175 S CB 1.125 64.378 63.200 0.088 0.000 1.009 175 S HN 0.537 nan 8.310 nan 0.000 0.484 176 I N -0.592 120.118 120.570 0.233 0.000 2.918 176 I HA 0.556 4.763 4.170 0.061 0.000 0.301 176 I C -3.271 173.048 176.117 0.336 0.000 1.312 176 I CA -3.188 58.303 61.300 0.318 0.000 1.007 176 I CB 1.882 40.158 38.000 0.460 0.000 1.281 176 I HN 0.243 nan 8.210 nan 0.000 0.440 177 P HA 0.262 nan 4.420 nan 0.000 0.264 177 P C -0.191 177.352 177.300 0.404 0.000 1.183 177 P CA 0.349 63.630 63.100 0.301 0.000 0.763 177 P CB 0.572 32.370 31.700 0.162 0.000 0.807 178 G N 1.046 110.105 108.800 0.432 0.000 2.727 178 G HA2 0.506 4.502 3.960 0.061 0.000 0.289 178 G HA3 0.506 4.502 3.960 0.061 0.000 0.289 178 G C -1.863 173.189 174.900 0.253 0.000 1.418 178 G CA -0.283 44.972 45.100 0.258 0.000 0.818 178 G HN 0.414 nan 8.290 nan 0.000 0.486 179 D N -0.237 120.190 120.400 0.046 0.000 2.330 179 D HA 0.072 4.748 4.640 0.061 0.000 0.249 179 D C 0.645 176.961 176.300 0.026 0.000 1.306 179 D CA -0.715 53.351 54.000 0.110 0.000 0.956 179 D CB 0.574 41.419 40.800 0.074 0.000 1.261 179 D HN 0.519 nan 8.370 nan 0.000 0.544 180 W N 4.130 125.322 121.300 -0.180 0.000 2.333 180 W HA -0.099 4.597 4.660 0.061 0.000 0.316 180 W C -1.333 175.197 176.519 0.019 0.000 1.215 180 W CA 1.224 58.492 57.345 -0.130 0.000 1.278 180 W CB -0.913 28.518 29.460 -0.048 0.000 1.154 180 W HN 0.359 nan 8.180 nan 0.000 0.486 181 P HA -0.191 nan 4.420 nan 0.000 0.216 181 P C 1.411 178.573 177.300 -0.229 0.000 1.150 181 P CA 2.456 65.428 63.100 -0.214 0.000 0.843 181 P CB -0.326 31.367 31.700 -0.012 0.000 0.787 182 K N -0.899 119.417 120.400 -0.141 0.000 2.062 182 K HA 0.021 4.378 4.320 0.061 0.000 0.205 182 K C 2.021 178.524 176.600 -0.163 0.000 1.051 182 K CA 1.376 57.591 56.287 -0.120 0.000 0.941 182 K CB -0.393 32.067 32.500 -0.066 0.000 0.719 182 K HN 0.026 nan 8.250 nan 0.000 0.440 183 A N 1.200 123.902 122.820 -0.197 0.000 2.132 183 A HA -0.062 4.295 4.320 0.061 0.000 0.213 183 A C 1.843 179.262 177.584 -0.275 0.000 1.154 183 A CA 0.652 52.592 52.037 -0.162 0.000 0.753 183 A CB -0.140 18.829 19.000 -0.051 0.000 0.826 183 A HN 0.192 nan 8.150 nan 0.000 0.469 184 K N 1.089 121.122 120.400 -0.611 0.000 2.020 184 K HA -0.225 4.132 4.320 0.061 0.000 0.212 184 K C 2.218 178.693 176.600 -0.208 0.000 1.050 184 K CA 2.295 58.023 56.287 -0.932 0.000 0.929 184 K CB -0.269 31.476 32.500 -1.258 0.000 0.714 184 K HN 0.552 nan 8.250 nan 0.000 0.443 185 S N 0.002 115.621 115.700 -0.136 0.000 2.383 185 S HA -0.087 4.420 4.470 0.061 0.000 0.227 185 S C 2.005 176.628 174.600 0.039 0.000 1.026 185 S CA 0.811 59.010 58.200 -0.002 0.000 0.981 185 S CB -0.229 62.934 63.200 -0.061 0.000 0.818 185 S HN 0.266 nan 8.310 nan 0.000 0.472 186 R N 1.021 121.497 120.500 -0.039 0.000 2.153 186 R HA 0.404 4.781 4.340 0.061 0.000 0.218 186 R C 2.096 178.477 176.300 0.134 0.000 1.072 186 R CA 0.844 56.913 56.100 -0.051 0.000 0.990 186 R CB -0.832 29.307 30.300 -0.267 0.000 0.889 186 R HN 0.524 nan 8.270 nan 0.000 0.452 187 I N -0.862 119.798 120.570 0.150 0.000 2.202 187 I HA -0.300 3.907 4.170 0.061 0.000 0.242 187 I C 1.469 177.629 176.117 0.073 0.000 1.091 187 I CA 1.313 62.698 61.300 0.141 0.000 1.368 187 I CB -0.267 37.824 38.000 0.151 0.000 1.058 187 I HN 0.120 nan 8.210 nan 0.000 0.410 188 Y N 0.925 121.324 120.300 0.165 0.000 2.165 188 Y HA -0.312 4.275 4.550 0.061 0.000 0.286 188 Y C 2.622 178.583 175.900 0.100 0.000 1.155 188 Y CA 1.929 60.140 58.100 0.186 0.000 1.164 188 Y CB -0.357 38.241 38.460 0.229 0.000 0.978 188 Y HN 0.164 nan 8.280 nan 0.000 0.513 189 E N -0.898 119.437 120.200 0.225 0.000 2.107 189 E HA -0.224 4.163 4.350 0.061 0.000 0.191 189 E C 2.017 178.669 176.600 0.086 0.000 0.982 189 E CA 1.068 57.546 56.400 0.130 0.000 0.809 189 E CB -0.623 29.115 29.700 0.064 0.000 0.756 189 E HN 0.534 nan 8.360 nan 0.000 0.459 190 Y N 0.585 120.883 120.300 -0.004 0.000 2.128 190 Y HA -0.188 4.398 4.550 0.060 0.000 0.284 190 Y C 1.859 177.665 175.900 -0.156 0.000 1.154 190 Y CA 2.104 60.174 58.100 -0.050 0.000 1.149 190 Y CB -0.226 38.213 38.460 -0.035 0.000 0.976 190 Y HN 0.057 nan 8.280 nan 0.000 0.505 191 I N 0.266 120.695 120.570 -0.236 0.000 2.202 191 I HA -0.308 3.898 4.170 0.061 0.000 0.242 191 I C 2.582 178.415 176.117 -0.473 0.000 1.091 191 I CA 1.769 62.737 61.300 -0.554 0.000 1.368 191 I CB -0.558 37.062 38.000 -0.634 0.000 1.058 191 I HN 0.157 nan 8.210 nan 0.000 0.410 192 K N 1.391 121.719 120.400 -0.120 0.000 2.020 192 K HA -0.230 4.127 4.320 0.061 0.000 0.212 192 K C 2.343 178.952 176.600 0.014 0.000 1.050 192 K CA 1.754 58.082 56.287 0.067 0.000 0.929 192 K CB -0.091 32.498 32.500 0.148 0.000 0.714 192 K HN 0.202 nan 8.250 nan 0.000 0.443 193 R N -0.270 120.208 120.500 -0.036 0.000 2.115 193 R HA -0.065 4.311 4.340 0.061 0.000 0.230 193 R C 2.343 178.678 176.300 0.058 0.000 1.111 193 R CA 1.673 57.800 56.100 0.044 0.000 0.976 193 R CB -0.309 29.976 30.300 -0.024 0.000 0.870 193 R HN 0.314 nan 8.270 nan 0.000 0.445 194 T N 0.426 114.849 114.554 -0.217 0.000 2.708 194 T HA -0.215 4.172 4.350 0.061 0.000 0.266 194 T C 1.423 176.066 174.700 -0.095 0.000 1.037 194 T CA 1.414 63.367 62.100 -0.245 0.000 1.146 194 T CB -0.436 68.091 68.868 -0.568 0.000 0.865 194 T HN 0.269 nan 8.240 nan 0.000 0.435 195 Y N 1.714 121.860 120.300 -0.257 0.000 2.207 195 Y HA -0.091 4.495 4.550 0.059 0.000 0.287 195 Y C 1.999 177.858 175.900 -0.068 0.000 1.156 195 Y CA 0.416 58.468 58.100 -0.080 0.000 1.182 195 Y CB -0.741 37.678 38.460 -0.068 0.000 0.979 195 Y HN 0.214 nan 8.280 nan 0.000 0.521 196 I N 0.387 120.880 120.570 -0.128 0.000 2.194 196 I HA -0.307 3.899 4.170 0.061 0.000 0.246 196 I C 1.997 177.970 176.117 -0.239 0.000 1.093 196 I CA 2.148 63.330 61.300 -0.198 0.000 1.355 196 I CB -0.401 37.603 38.000 0.006 0.000 1.046 196 I HN 0.344 nan 8.210 nan 0.000 0.413 197 I N -3.183 117.230 120.570 -0.262 0.000 3.928 197 I HA 0.147 4.354 4.170 0.061 0.000 0.335 197 I C 0.052 176.003 176.117 -0.276 0.000 1.325 197 I CA 0.162 61.258 61.300 -0.340 0.000 1.107 197 I CB 0.099 37.717 38.000 -0.638 0.000 1.014 197 I HN -0.113 nan 8.210 nan 0.000 0.400 198 T N 2.382 116.764 114.554 -0.286 0.000 3.532 198 T HA 0.330 4.717 4.350 0.061 0.000 0.241 198 T C -1.903 172.501 174.700 -0.494 0.000 1.238 198 T CA -0.780 61.032 62.100 -0.480 0.000 1.405 198 T CB 0.422 69.114 68.868 -0.294 0.000 0.971 198 T HN 0.158 nan 8.240 nan 0.000 0.640 199 P HA -0.068 nan 4.420 nan 0.000 0.237 199 P C 0.894 178.115 177.300 -0.130 0.000 1.178 199 P CA 0.587 63.510 63.100 -0.295 0.000 0.766 199 P CB -0.241 31.321 31.700 -0.231 0.000 0.876 200 Y N -1.446 118.838 120.300 -0.026 0.000 2.490 200 Y HA 0.577 5.163 4.550 0.060 0.000 0.281 200 Y C 0.946 176.823 175.900 -0.037 0.000 1.174 200 Y CA -1.154 56.934 58.100 -0.020 0.000 1.295 200 Y CB -1.028 37.416 38.460 -0.028 0.000 1.062 200 Y HN -0.139 nan 8.280 nan 0.000 0.522 201 A N 1.404 123.981 122.820 -0.405 0.000 2.286 201 A HA 0.436 4.792 4.320 0.061 0.000 0.286 201 A C -0.377 176.997 177.584 -0.351 0.000 1.097 201 A CA -0.628 51.160 52.037 -0.414 0.000 0.821 201 A CB 0.616 19.187 19.000 -0.716 0.000 1.076 201 A HN 0.480 nan 8.150 nan 0.000 0.490 202 E N 0.942 120.863 120.200 -0.465 0.000 2.199 202 E HA 0.579 4.966 4.350 0.061 0.000 0.265 202 E C -1.885 174.450 176.600 -0.442 0.000 0.882 202 E CA -0.308 55.917 56.400 -0.290 0.000 0.759 202 E CB 0.859 30.527 29.700 -0.053 0.000 1.148 202 E HN 0.471 nan 8.360 nan 0.000 0.412 203 F N 3.557 123.507 119.950 0.000 0.000 2.546 203 F HA 0.560 5.127 4.527 0.067 0.000 0.320 203 F C 0.009 175.982 175.800 0.290 0.000 1.076 203 F CA -0.864 57.163 58.000 0.044 0.000 0.928 203 F CB 1.561 40.412 39.000 -0.248 0.000 1.189 203 F HN 0.319 nan 8.300 nan 0.000 0.465 204 I N 2.731 123.589 120.570 0.479 0.000 2.498 204 I HA 0.351 4.557 4.170 0.061 0.000 0.290 204 I C -1.495 174.898 176.117 0.460 0.000 1.032 204 I CA -0.705 60.867 61.300 0.453 0.000 1.073 204 I CB 2.063 40.235 38.000 0.288 0.000 1.251 204 I HN 0.393 nan 8.210 nan 0.000 0.426 205 F N 7.387 127.503 119.950 0.277 0.000 2.507 205 F HA 0.504 5.067 4.527 0.060 0.000 0.328 205 F C -0.796 175.070 175.800 0.109 0.000 1.136 205 F CA -1.118 56.979 58.000 0.161 0.000 0.930 205 F CB 1.295 40.398 39.000 0.173 0.000 1.166 205 F HN 0.300 nan 8.300 nan 0.000 0.436 206 K N 5.702 126.018 120.400 -0.140 0.000 2.358 206 K HA 0.359 4.715 4.320 0.061 0.000 0.260 206 K C -0.994 175.223 176.600 -0.639 0.000 0.956 206 K CA -0.622 55.454 56.287 -0.351 0.000 0.834 206 K CB 0.952 33.378 32.500 -0.124 0.000 1.102 206 K HN 0.757 nan 8.250 nan 0.000 0.431 207 D N 3.788 123.697 120.400 -0.819 0.000 2.466 207 D HA 0.245 4.922 4.640 0.061 0.000 0.262 207 D C -1.944 173.990 176.300 -0.610 0.000 1.177 207 D CA -2.087 51.364 54.000 -0.916 0.000 1.035 207 D CB 0.641 40.882 40.800 -0.931 0.000 1.105 207 D HN 0.209 nan 8.370 nan 0.000 0.551 208 P HA -0.031 nan 4.420 nan 0.000 0.226 208 P C 0.272 177.426 177.300 -0.244 0.000 1.153 208 P CA 1.046 63.879 63.100 -0.446 0.000 0.777 208 P CB 0.102 31.530 31.700 -0.454 0.000 0.794 209 E N -1.454 118.620 120.200 -0.210 0.000 2.479 209 E HA 0.222 4.608 4.350 0.061 0.000 0.193 209 E C 1.218 177.791 176.600 -0.045 0.000 1.049 209 E CA 0.372 56.754 56.400 -0.030 0.000 0.870 209 E CB -0.319 29.447 29.700 0.111 0.000 0.944 209 E HN 0.131 nan 8.360 nan 0.000 0.492 210 G N 1.865 110.600 108.800 -0.109 0.000 2.159 210 G HA2 -0.246 3.751 3.960 0.061 0.000 0.256 210 G HA3 -0.246 3.751 3.960 0.061 0.000 0.256 210 G C -0.013 174.841 174.900 -0.077 0.000 0.977 210 G CA -0.255 44.791 45.100 -0.090 0.000 0.652 210 G HN 0.187 nan 8.290 nan 0.000 0.531 211 N N 0.026 118.685 118.700 -0.068 0.000 2.492 211 N HA 0.370 5.147 4.740 0.061 0.000 0.260 211 N C 0.033 175.493 175.510 -0.083 0.000 1.215 211 N CA 0.421 53.454 53.050 -0.029 0.000 0.923 211 N CB 1.745 40.271 38.487 0.065 0.000 1.092 211 N HN 0.168 nan 8.380 nan 0.000 0.448 212 V N 1.842 121.739 119.914 -0.028 0.000 2.487 212 V HA 0.347 4.504 4.120 0.061 0.000 0.298 212 V C 0.058 176.185 176.094 0.054 0.000 1.028 212 V CA -0.615 61.679 62.300 -0.009 0.000 0.860 212 V CB 1.828 33.648 31.823 -0.006 0.000 0.991 212 V HN 0.595 nan 8.190 nan 0.000 0.427 213 T N 4.624 119.253 114.554 0.125 0.000 2.829 213 T HA 0.545 4.932 4.350 0.061 0.000 0.280 213 T C -1.313 173.449 174.700 0.102 0.000 0.999 213 T CA -0.349 61.797 62.100 0.077 0.000 0.983 213 T CB 1.298 70.261 68.868 0.159 0.000 0.968 213 T HN 0.535 nan 8.240 nan 0.000 0.446 214 Y N 2.955 123.119 120.300 -0.227 0.000 2.341 214 Y HA 0.528 5.113 4.550 0.059 0.000 0.338 214 Y C -1.779 173.944 175.900 -0.296 0.000 0.965 214 Y CA -2.151 55.887 58.100 -0.103 0.000 1.108 214 Y CB 0.882 39.316 38.460 -0.043 0.000 1.180 214 Y HN 0.668 nan 8.280 nan 0.000 0.458 215 Y N 8.108 128.133 120.300 -0.459 0.000 2.575 215 Y HA 0.410 4.996 4.550 0.060 0.000 0.326 215 Y C -2.368 173.040 175.900 -0.820 0.000 0.979 215 Y CA -2.598 55.011 58.100 -0.818 0.000 1.286 215 Y CB 0.796 38.647 38.460 -1.015 0.000 1.093 215 Y HN 0.466 nan 8.280 nan 0.000 0.501 216 P HA 0.100 nan 4.420 nan 0.000 0.277 216 P C -0.375 176.914 177.300 -0.019 0.000 1.240 216 P CA -0.651 62.143 63.100 -0.511 0.000 0.798 216 P CB 1.255 32.701 31.700 -0.424 0.000 0.979 217 R N 2.440 122.951 120.500 0.017 0.000 2.522 217 R HA 0.097 4.473 4.340 0.061 0.000 0.284 217 R C 0.471 176.815 176.300 0.075 0.000 1.032 217 R CA 0.209 56.351 56.100 0.070 0.000 1.049 217 R CB -0.288 30.048 30.300 0.059 0.000 0.956 217 R HN 0.485 nan 8.270 nan 0.000 0.422 218 L N 2.592 123.856 121.223 0.068 0.000 2.609 218 L HA 0.221 4.598 4.340 0.061 0.000 0.230 218 L C 0.739 177.630 176.870 0.035 0.000 1.087 218 L CA 0.083 54.944 54.840 0.035 0.000 0.874 218 L CB 0.725 42.774 42.059 -0.017 0.000 1.114 218 L HN 0.746 nan 8.230 nan 0.000 0.488 219 T N -0.972 113.618 114.554 0.060 0.000 2.840 219 T HA 0.151 4.538 4.350 0.061 0.000 0.317 219 T C -0.592 174.165 174.700 0.095 0.000 1.401 219 T CA -0.612 61.527 62.100 0.065 0.000 1.028 219 T CB 1.349 70.253 68.868 0.060 0.000 1.317 219 T HN 0.162 nan 8.240 nan 0.000 0.495 220 N N 1.992 120.729 118.700 0.062 0.000 2.235 220 N HA 0.074 4.851 4.740 0.061 0.000 0.209 220 N C -0.002 175.506 175.510 -0.003 0.000 1.122 220 N CA -0.389 52.691 53.050 0.051 0.000 0.845 220 N CB 0.296 38.801 38.487 0.032 0.000 1.004 220 N HN 0.375 nan 8.380 nan 0.000 0.499 221 K N 1.664 122.058 120.400 -0.010 0.000 2.312 221 K HA 0.244 4.601 4.320 0.061 0.000 0.287 221 K C -0.755 175.690 176.600 -0.258 0.000 1.062 221 K CA -0.295 55.940 56.287 -0.086 0.000 0.934 221 K CB 0.408 32.882 32.500 -0.044 0.000 1.027 221 K HN 0.189 nan 8.250 nan 0.000 0.478 222 I N 6.806 127.156 120.570 -0.367 0.000 2.404 222 I HA 0.262 4.468 4.170 0.061 0.000 0.293 222 I C -1.960 173.932 176.117 -0.375 0.000 0.992 222 I CA -2.525 58.374 61.300 -0.668 0.000 1.149 222 I CB 1.716 39.385 38.000 -0.552 0.000 1.315 222 I HN 0.423 nan 8.210 nan 0.000 0.446 223 P HA 0.025 nan 4.420 nan 0.000 0.269 223 P C -0.579 176.644 177.300 -0.128 0.000 1.215 223 P CA -0.526 62.480 63.100 -0.156 0.000 0.780 223 P CB 0.489 32.139 31.700 -0.083 0.000 0.898 224 K N 3.734 124.085 120.400 -0.082 0.000 2.491 224 K HA 0.033 4.390 4.320 0.061 0.000 0.279 224 K C -1.965 174.600 176.600 -0.058 0.000 1.026 224 K CA -0.971 55.277 56.287 -0.065 0.000 1.070 224 K CB -0.315 32.159 32.500 -0.044 0.000 0.887 224 K HN 0.308 nan 8.250 nan 0.000 0.481 225 P HA 0.138 nan 4.420 nan 0.000 0.272 225 P C -2.628 174.644 177.300 -0.046 0.000 1.240 225 P CA -1.379 61.679 63.100 -0.071 0.000 0.791 225 P CB 0.119 31.752 31.700 -0.111 0.000 0.978 226 P HA 0.194 nan 4.420 nan 0.000 0.274 226 P C -0.746 176.540 177.300 -0.023 0.000 1.237 226 P CA 0.027 63.118 63.100 -0.014 0.000 0.793 226 P CB 0.817 32.520 31.700 0.004 0.000 0.977 227 Q N -0.065 119.731 119.800 -0.007 0.000 2.375 227 Q HA 0.328 4.704 4.340 0.061 0.000 0.271 227 Q C -0.649 175.355 176.000 0.007 0.000 1.074 227 Q CA -0.869 54.930 55.803 -0.007 0.000 0.808 227 Q CB 2.013 30.747 28.738 -0.007 0.000 1.327 227 Q HN 0.373 nan 8.270 nan 0.000 0.441 228 E N 1.200 121.406 120.200 0.009 0.000 2.414 228 E HA 0.172 4.559 4.350 0.061 0.000 0.263 228 E C -0.891 175.716 176.600 0.011 0.000 1.000 228 E CA -0.059 56.352 56.400 0.018 0.000 0.914 228 E CB 0.678 30.387 29.700 0.015 0.000 0.948 228 E HN 0.389 nan 8.360 nan 0.000 0.444 229 V N 0.543 120.468 119.914 0.019 0.000 3.113 229 V HA 0.591 4.748 4.120 0.061 0.000 0.316 229 V C -0.344 175.741 176.094 -0.015 0.000 1.125 229 V CA -1.150 61.152 62.300 0.004 0.000 1.026 229 V CB 1.807 33.638 31.823 0.014 0.000 1.080 229 V HN 0.552 nan 8.190 nan 0.000 0.444 230 K N 2.177 122.546 120.400 -0.052 0.000 2.154 230 K HA 0.471 4.828 4.320 0.061 0.000 0.264 230 K C -2.531 174.002 176.600 -0.112 0.000 1.008 230 K CA -1.703 54.512 56.287 -0.121 0.000 0.937 230 K CB 0.847 33.247 32.500 -0.166 0.000 1.002 230 K HN 0.627 nan 8.250 nan 0.000 0.469 231 P HA -0.098 nan 4.420 nan 0.000 0.268 231 P C -0.984 176.271 177.300 -0.076 0.000 1.205 231 P CA 0.245 63.244 63.100 -0.168 0.000 0.771 231 P CB 0.531 31.909 31.700 -0.535 0.000 0.858 232 H N 4.642 123.630 119.070 -0.137 0.000 2.646 232 H HA 0.134 4.726 4.556 0.061 0.000 0.325 232 H C -1.588 173.556 175.328 -0.307 0.000 1.075 232 H CA -1.687 54.228 56.048 -0.221 0.000 1.421 232 H CB 0.905 30.548 29.762 -0.198 0.000 1.461 232 H HN 0.176 nan 8.280 nan 0.000 0.525 233 P HA -0.193 nan 4.420 nan 0.000 0.217 233 P C 1.038 178.007 177.300 -0.551 0.000 1.148 233 P CA 1.205 63.519 63.100 -1.309 0.000 0.828 233 P CB -0.169 30.032 31.700 -2.499 0.000 0.783 234 Y N 0.154 120.327 120.300 -0.212 0.000 2.439 234 Y HA 0.039 4.625 4.550 0.061 0.000 0.292 234 Y C 2.260 178.237 175.900 0.128 0.000 1.130 234 Y CA 1.461 59.623 58.100 0.103 0.000 1.254 234 Y CB -0.758 37.841 38.460 0.231 0.000 1.000 234 Y HN -0.115 nan 8.280 nan 0.000 0.554 235 G N -0.392 108.509 108.800 0.168 0.000 2.712 235 G HA2 0.087 4.083 3.960 0.061 0.000 0.212 235 G HA3 0.087 4.083 3.960 0.061 0.000 0.212 235 G C 0.073 175.150 174.900 0.295 0.000 1.142 235 G CA 0.571 45.804 45.100 0.221 0.000 0.789 235 G HN 0.210 nan 8.290 nan 0.000 0.535 236 V N 0.012 120.030 119.914 0.174 0.000 2.472 236 V HA 0.645 4.802 4.120 0.061 0.000 0.290 236 V C -0.535 175.660 176.094 0.169 0.000 1.037 236 V CA -1.103 61.313 62.300 0.194 0.000 0.908 236 V CB 1.670 33.592 31.823 0.166 0.000 0.985 236 V HN 0.187 nan 8.190 nan 0.000 0.454 237 D N 3.897 124.392 120.400 0.157 0.000 2.588 237 D HA 0.406 5.082 4.640 0.061 0.000 0.268 237 D C 1.082 177.445 176.300 0.105 0.000 1.176 237 D CA -0.770 53.295 54.000 0.107 0.000 1.080 237 D CB 0.787 41.636 40.800 0.082 0.000 1.186 237 D HN 0.407 nan 8.370 nan 0.000 0.619 238 R N -0.499 120.042 120.500 0.069 0.000 2.080 238 R HA -0.147 4.229 4.340 0.061 0.000 0.236 238 R C 1.904 178.244 176.300 0.066 0.000 1.137 238 R CA 1.773 57.905 56.100 0.054 0.000 0.943 238 R CB -0.394 29.925 30.300 0.031 0.000 0.846 238 R HN 0.513 nan 8.270 nan 0.000 0.431 239 E N 0.635 120.875 120.200 0.068 0.000 2.110 239 E HA -0.175 4.211 4.350 0.061 0.000 0.193 239 E C 1.847 178.497 176.600 0.084 0.000 0.988 239 E CA 1.334 57.774 56.400 0.066 0.000 0.804 239 E CB -0.004 29.735 29.700 0.066 0.000 0.745 239 E HN 0.413 nan 8.360 nan 0.000 0.458 240 E N 0.078 120.344 120.200 0.110 0.000 2.106 240 E HA -0.108 4.279 4.350 0.061 0.000 0.192 240 E C 2.025 178.693 176.600 0.114 0.000 0.984 240 E CA 0.651 57.120 56.400 0.114 0.000 0.806 240 E CB -0.073 29.717 29.700 0.149 0.000 0.750 240 E HN 0.246 nan 8.360 nan 0.000 0.458 241 I N 1.383 122.049 120.570 0.160 0.000 2.226 241 I HA -0.288 3.919 4.170 0.061 0.000 0.245 241 I C 2.124 178.330 176.117 0.149 0.000 1.100 241 I CA 1.240 62.684 61.300 0.240 0.000 1.374 241 I CB -0.090 38.063 38.000 0.255 0.000 1.057 241 I HN 0.017 nan 8.210 nan 0.000 0.413 242 K N 0.615 121.060 120.400 0.075 0.000 2.097 242 K HA -0.146 4.211 4.320 0.061 0.000 0.206 242 K C 2.043 178.663 176.600 0.033 0.000 1.049 242 K CA 1.384 57.686 56.287 0.026 0.000 0.933 242 K CB -0.213 32.297 32.500 0.016 0.000 0.717 242 K HN 0.338 nan 8.250 nan 0.000 0.442 243 I N 1.273 121.876 120.570 0.054 0.000 2.179 243 I HA -0.291 3.916 4.170 0.061 0.000 0.242 243 I C 2.328 178.475 176.117 0.051 0.000 1.088 243 I CA 1.260 62.589 61.300 0.048 0.000 1.357 243 I CB -0.406 37.628 38.000 0.058 0.000 1.051 243 I HN 0.116 nan 8.210 nan 0.000 0.409 244 L N 0.560 121.832 121.223 0.082 0.000 2.012 244 L HA -0.243 4.134 4.340 0.061 0.000 0.210 244 L C 2.581 179.551 176.870 0.167 0.000 1.073 244 L CA 1.596 56.509 54.840 0.121 0.000 0.748 244 L CB -0.482 41.677 42.059 0.166 0.000 0.891 244 L HN 0.220 nan 8.230 nan 0.000 0.431 245 I N -0.039 120.588 120.570 0.095 0.000 2.127 245 I HA -0.324 3.882 4.170 0.061 0.000 0.241 245 I C 2.084 178.182 176.117 -0.032 0.000 1.075 245 I CA 1.557 62.818 61.300 -0.065 0.000 1.334 245 I CB -0.517 37.360 38.000 -0.205 0.000 1.040 245 I HN 0.307 nan 8.210 nan 0.000 0.405 246 N N 1.075 119.764 118.700 -0.019 0.000 2.258 246 N HA -0.183 4.593 4.740 0.061 0.000 0.187 246 N C 1.326 176.827 175.510 -0.015 0.000 1.012 246 N CA 1.135 54.174 53.050 -0.019 0.000 0.870 246 N CB -0.333 38.148 38.487 -0.010 0.000 0.977 246 N HN 0.311 nan 8.380 nan 0.000 0.434 247 N N -0.048 118.652 118.700 -0.000 0.000 2.412 247 N HA 0.096 4.873 4.740 0.061 0.000 0.184 247 N C -0.330 175.166 175.510 -0.023 0.000 1.101 247 N CA 0.010 53.056 53.050 -0.007 0.000 0.881 247 N CB 0.108 38.597 38.487 0.003 0.000 0.969 247 N HN 0.254 nan 8.380 nan 0.000 0.459 248 L N 1.158 122.365 121.223 -0.026 0.000 2.499 248 L HA 0.020 4.396 4.340 0.061 0.000 0.273 248 L C 1.794 178.598 176.870 -0.110 0.000 1.195 248 L CA -0.001 54.792 54.840 -0.078 0.000 0.882 248 L CB 0.381 42.389 42.059 -0.086 0.000 1.133 248 L HN 0.144 nan 8.230 nan 0.000 0.483 249 K N 4.817 125.131 120.400 -0.143 0.000 2.305 249 K HA 0.015 4.371 4.320 0.061 0.000 0.199 249 K C 0.878 177.381 176.600 -0.161 0.000 1.047 249 K CA 0.858 57.069 56.287 -0.126 0.000 0.976 249 K CB -0.195 32.244 32.500 -0.102 0.000 0.765 249 K HN 0.792 nan 8.250 nan 0.000 0.474 250 R N -1.046 119.288 120.500 -0.276 0.000 2.939 250 R HA 0.493 4.870 4.340 0.061 0.000 0.254 250 R C -1.400 174.759 176.300 -0.235 0.000 1.123 250 R CA -0.720 55.223 56.100 -0.262 0.000 1.020 250 R CB 0.908 31.047 30.300 -0.268 0.000 1.206 250 R HN -0.061 nan 8.270 nan 0.000 0.491 251 D N 1.028 121.367 120.400 -0.101 0.000 2.896 251 D HA 0.140 4.817 4.640 0.061 0.000 0.240 251 D C -0.750 175.614 176.300 0.107 0.000 1.193 251 D CA -0.234 53.759 54.000 -0.011 0.000 0.983 251 D CB -0.447 40.353 40.800 0.000 0.000 1.074 251 D HN 0.234 nan 8.370 nan 0.000 0.496 252 Y N 0.796 121.117 120.300 0.035 0.000 2.597 252 Y HA 0.037 4.623 4.550 0.061 0.000 0.336 252 Y C 1.746 177.675 175.900 0.048 0.000 1.216 252 Y CA -0.746 57.392 58.100 0.064 0.000 1.463 252 Y CB -0.034 38.505 38.460 0.133 0.000 1.303 252 Y HN 0.108 nan 8.280 nan 0.000 0.576 253 T N -0.211 114.463 114.554 0.200 0.000 2.766 253 T HA 0.224 4.611 4.350 0.061 0.000 0.295 253 T C 1.546 176.323 174.700 0.129 0.000 1.024 253 T CA -0.528 61.638 62.100 0.110 0.000 1.018 253 T CB 0.524 69.430 68.868 0.064 0.000 1.002 253 T HN 0.511 nan 8.240 nan 0.000 0.532 254 I N 0.470 121.092 120.570 0.087 0.000 2.208 254 I HA -0.151 4.055 4.170 0.061 0.000 0.245 254 I C 2.778 178.992 176.117 0.163 0.000 1.097 254 I CA 1.861 63.237 61.300 0.126 0.000 1.363 254 I CB -0.524 37.510 38.000 0.057 0.000 1.051 254 I HN 0.788 nan 8.210 nan 0.000 0.413 255 K N 1.389 121.834 120.400 0.076 0.000 2.026 255 K HA -0.223 4.133 4.320 0.061 0.000 0.208 255 K C 2.009 178.604 176.600 -0.008 0.000 1.048 255 K CA 1.736 58.045 56.287 0.037 0.000 0.929 255 K CB -0.087 32.418 32.500 0.009 0.000 0.713 255 K HN 0.303 nan 8.250 nan 0.000 0.439 256 E N -0.318 119.845 120.200 -0.062 0.000 2.085 256 E HA -0.214 4.172 4.350 0.061 0.000 0.194 256 E C 1.840 178.182 176.600 -0.430 0.000 0.994 256 E CA 1.347 57.568 56.400 -0.298 0.000 0.801 256 E CB -0.247 29.229 29.700 -0.374 0.000 0.743 256 E HN 0.332 nan 8.360 nan 0.000 0.453 257 F N 1.549 121.345 119.950 -0.256 0.000 2.095 257 F HA -0.230 4.333 4.527 0.061 0.000 0.298 257 F C 1.896 177.768 175.800 0.120 0.000 1.104 257 F CA 1.460 59.456 58.000 -0.008 0.000 1.232 257 F CB -0.240 38.857 39.000 0.162 0.000 0.987 257 F HN -0.078 nan 8.300 nan 0.000 0.475 258 L N -0.701 120.584 121.223 0.104 0.000 2.017 258 L HA -0.229 4.147 4.340 0.061 0.000 0.208 258 L C 2.361 179.248 176.870 0.030 0.000 1.073 258 L CA 1.219 56.108 54.840 0.082 0.000 0.745 258 L CB -0.961 41.140 42.059 0.070 0.000 0.894 258 L HN 0.038 nan 8.230 nan 0.000 0.432 259 V N -0.163 119.717 119.914 -0.055 0.000 2.453 259 V HA -0.190 3.966 4.120 0.061 0.000 0.247 259 V C 1.948 177.977 176.094 -0.109 0.000 1.048 259 V CA 1.617 63.872 62.300 -0.076 0.000 1.049 259 V CB -0.490 31.279 31.823 -0.090 0.000 0.672 259 V HN 0.500 nan 8.190 nan 0.000 0.457 260 N N -0.571 118.015 118.700 -0.189 0.000 2.388 260 N HA -0.007 4.770 4.740 0.061 0.000 0.176 260 N C 1.430 176.837 175.510 -0.172 0.000 1.062 260 N CA 0.420 53.370 53.050 -0.167 0.000 0.895 260 N CB 0.323 38.680 38.487 -0.216 0.000 1.018 260 N HN 0.425 nan 8.380 nan 0.000 0.456 261 E N -0.154 119.851 120.200 -0.325 0.000 2.474 261 E HA 0.180 4.566 4.350 0.061 0.000 0.195 261 E C -0.416 175.630 176.600 -0.923 0.000 1.039 261 E CA 0.101 56.125 56.400 -0.627 0.000 0.881 261 E CB 0.349 29.456 29.700 -0.987 0.000 0.970 261 E HN 0.170 nan 8.360 nan 0.000 0.486 262 F N 0.375 120.126 119.950 -0.331 0.000 2.603 262 F HA 0.329 4.893 4.527 0.062 0.000 0.317 262 F C 0.770 176.398 175.800 -0.288 0.000 1.066 262 F CA -1.020 56.767 58.000 -0.354 0.000 0.941 262 F CB 1.143 39.864 39.000 -0.464 0.000 1.291 262 F HN -0.371 nan 8.300 nan 0.000 0.472 263 Q N 0.033 119.775 119.800 -0.098 0.000 2.394 263 Q HA 0.217 4.594 4.340 0.061 0.000 0.248 263 Q C 0.651 176.528 176.000 -0.204 0.000 0.992 263 Q CA 0.498 56.231 55.803 -0.117 0.000 0.888 263 Q CB 1.019 29.712 28.738 -0.075 0.000 1.257 263 Q HN 0.831 nan 8.270 nan 0.000 0.462 264 S N 1.055 116.696 115.700 -0.098 0.000 3.561 264 S HA -0.167 4.339 4.470 0.061 0.000 0.318 264 S C -0.374 174.219 174.600 -0.011 0.000 1.181 264 S CA 0.352 58.525 58.200 -0.045 0.000 0.916 264 S CB -1.097 62.075 63.200 -0.047 0.000 0.966 264 S HN 0.553 nan 8.310 nan 0.000 0.550 265 I N 1.847 122.388 120.570 -0.047 0.000 2.502 265 I HA 0.457 4.663 4.170 0.061 0.000 0.276 265 I C 1.055 177.167 176.117 -0.009 0.000 1.057 265 I CA -0.322 60.970 61.300 -0.014 0.000 1.163 265 I CB 1.008 38.971 38.000 -0.063 0.000 1.288 265 I HN 0.299 nan 8.210 nan 0.000 0.479 266 G N 2.515 111.322 108.800 0.012 0.000 2.553 266 G HA2 -0.006 3.991 3.960 0.061 0.000 0.278 266 G HA3 -0.006 3.991 3.960 0.061 0.000 0.278 266 G C 0.599 175.497 174.900 -0.002 0.000 1.349 266 G CA -0.017 45.084 45.100 0.003 0.000 1.037 266 G HN 0.573 nan 8.290 nan 0.000 0.508 267 D N -1.186 119.211 120.400 -0.004 0.000 2.092 267 D HA -0.125 4.551 4.640 0.061 0.000 0.193 267 D C 2.559 178.859 176.300 -0.000 0.000 0.994 267 D CA 2.062 56.058 54.000 -0.006 0.000 0.828 267 D CB -0.340 40.457 40.800 -0.005 0.000 0.963 267 D HN 0.280 nan 8.370 nan 0.000 0.450 268 T N -0.964 113.595 114.554 0.008 0.000 2.777 268 T HA -0.110 4.276 4.350 0.061 0.000 0.266 268 T C 1.956 176.666 174.700 0.018 0.000 1.040 268 T CA 1.842 63.950 62.100 0.014 0.000 1.141 268 T CB -0.701 68.180 68.868 0.021 0.000 0.868 268 T HN 0.177 nan 8.240 nan 0.000 0.444 269 T N 2.072 116.639 114.554 0.023 0.000 2.684 269 T HA -0.063 4.323 4.350 0.061 0.000 0.267 269 T C 2.408 177.072 174.700 -0.061 0.000 1.036 269 T CA 1.232 63.335 62.100 0.006 0.000 1.148 269 T CB -0.615 68.279 68.868 0.042 0.000 0.863 269 T HN 0.436 nan 8.240 nan 0.000 0.436 270 A N 1.925 124.725 122.820 -0.032 0.000 1.883 270 A HA -0.206 4.150 4.320 0.061 0.000 0.217 270 A C 2.133 179.700 177.584 -0.029 0.000 1.186 270 A CA 2.039 54.058 52.037 -0.030 0.000 0.624 270 A CB -0.848 18.143 19.000 -0.014 0.000 0.822 270 A HN 0.359 nan 8.150 nan 0.000 0.444 271 D N -0.381 120.009 120.400 -0.016 0.000 2.116 271 D HA -0.144 4.532 4.640 0.061 0.000 0.193 271 D C 2.008 178.303 176.300 -0.010 0.000 0.998 271 D CA 1.612 55.607 54.000 -0.008 0.000 0.836 271 D CB -0.243 40.557 40.800 0.001 0.000 0.951 271 D HN 0.522 nan 8.370 nan 0.000 0.449 272 K N -0.002 120.394 120.400 -0.007 0.000 2.026 272 K HA -0.089 4.268 4.320 0.061 0.000 0.208 272 K C 2.107 178.689 176.600 -0.031 0.000 1.048 272 K CA 0.556 56.851 56.287 0.013 0.000 0.929 272 K CB 0.015 32.565 32.500 0.083 0.000 0.713 272 K HN 0.098 nan 8.250 nan 0.000 0.439 273 I N 1.507 121.998 120.570 -0.132 0.000 2.163 273 I HA -0.267 3.940 4.170 0.061 0.000 0.243 273 I C 2.252 178.330 176.117 -0.066 0.000 1.085 273 I CA 1.537 62.749 61.300 -0.148 0.000 1.347 273 I CB -0.996 36.923 38.000 -0.134 0.000 1.044 273 I HN 0.184 nan 8.210 nan 0.000 0.408 274 L N 0.155 121.352 121.223 -0.044 0.000 2.083 274 L HA -0.226 4.151 4.340 0.061 0.000 0.209 274 L C 2.560 179.417 176.870 -0.023 0.000 1.083 274 L CA 1.429 56.251 54.840 -0.030 0.000 0.752 274 L CB -0.456 41.594 42.059 -0.014 0.000 0.899 274 L HN 0.328 nan 8.230 nan 0.000 0.433 275 E N 0.098 120.290 120.200 -0.014 0.000 2.046 275 E HA -0.195 4.191 4.350 0.061 0.000 0.190 275 E C 2.317 178.917 176.600 -0.001 0.000 0.982 275 E CA 0.710 57.108 56.400 -0.004 0.000 0.800 275 E CB 0.129 29.832 29.700 0.005 0.000 0.756 275 E HN 0.249 nan 8.360 nan 0.000 0.449 276 L N 0.725 121.952 121.223 0.006 0.000 2.079 276 L HA -0.121 4.255 4.340 0.061 0.000 0.210 276 L C 2.457 179.324 176.870 -0.004 0.000 1.081 276 L CA 1.811 56.661 54.840 0.016 0.000 0.752 276 L CB -1.264 40.824 42.059 0.048 0.000 0.896 276 L HN 0.269 nan 8.230 nan 0.000 0.433 277 A N -1.126 121.677 122.820 -0.028 0.000 2.119 277 A HA 0.228 4.585 4.320 0.061 0.000 0.216 277 A C 1.628 179.187 177.584 -0.041 0.000 1.152 277 A CA 0.914 52.920 52.037 -0.052 0.000 0.708 277 A CB -0.377 18.565 19.000 -0.096 0.000 0.805 277 A HN 0.536 nan 8.150 nan 0.000 0.460 278 G N -0.935 107.849 108.800 -0.028 0.000 2.212 278 G HA2 -0.178 3.818 3.960 0.061 0.000 0.255 278 G HA3 -0.178 3.818 3.960 0.061 0.000 0.255 278 G C -0.188 174.696 174.900 -0.026 0.000 1.062 278 G CA 0.375 45.461 45.100 -0.022 0.000 0.815 278 G HN 0.466 nan 8.290 nan 0.000 0.497 279 L N -0.367 120.839 121.223 -0.028 0.000 2.334 279 L HA 0.546 4.922 4.340 0.061 0.000 0.273 279 L C 0.455 177.316 176.870 -0.016 0.000 1.013 279 L CA -1.242 53.582 54.840 -0.027 0.000 0.816 279 L CB 1.558 43.595 42.059 -0.036 0.000 1.278 279 L HN -0.110 nan 8.230 nan 0.000 0.431 280 K N 2.615 123.008 120.400 -0.013 0.000 2.312 280 K HA 0.195 4.551 4.320 0.061 0.000 0.287 280 K C -1.773 174.827 176.600 -0.000 0.000 1.062 280 K CA -1.596 54.688 56.287 -0.006 0.000 0.934 280 K CB 1.641 34.137 32.500 -0.006 0.000 1.027 280 K HN 0.232 nan 8.250 nan 0.000 0.478 281 P HA -0.124 nan 4.420 nan 0.000 0.216 281 P C 0.364 177.674 177.300 0.015 0.000 1.150 281 P CA 1.278 64.384 63.100 0.009 0.000 0.837 281 P CB 0.366 32.069 31.700 0.005 0.000 0.786 282 N N -1.321 117.386 118.700 0.012 0.000 2.280 282 N HA 0.009 4.786 4.740 0.061 0.000 0.192 282 N C 0.533 176.052 175.510 0.016 0.000 1.109 282 N CA 0.117 53.177 53.050 0.017 0.000 0.855 282 N CB -0.140 38.355 38.487 0.013 0.000 0.974 282 N HN 0.227 nan 8.380 nan 0.000 0.482 283 K N 1.668 122.073 120.400 0.009 0.000 2.485 283 K HA -0.027 4.330 4.320 0.061 0.000 0.277 283 K C -0.022 176.584 176.600 0.009 0.000 0.990 283 K CA -0.003 56.285 56.287 0.003 0.000 0.994 283 K CB 0.551 33.045 32.500 -0.008 0.000 0.906 283 K HN -0.265 nan 8.250 nan 0.000 0.488 284 K N 3.459 123.862 120.400 0.005 0.000 2.379 284 K HA -0.005 4.351 4.320 0.061 0.000 0.284 284 K C 0.814 177.400 176.600 -0.023 0.000 1.044 284 K CA 0.062 56.354 56.287 0.008 0.000 0.974 284 K CB 1.421 33.923 32.500 0.003 0.000 0.962 284 K HN 0.484 nan 8.250 nan 0.000 0.474 285 V N 4.507 124.403 119.914 -0.030 0.000 2.626 285 V HA -0.251 3.906 4.120 0.061 0.000 0.252 285 V C 2.159 178.155 176.094 -0.165 0.000 1.067 285 V CA 2.047 64.265 62.300 -0.136 0.000 1.081 285 V CB -0.354 31.310 31.823 -0.265 0.000 0.686 285 V HN 0.833 nan 8.190 nan 0.000 0.468 286 K N -0.230 120.106 120.400 -0.107 0.000 2.281 286 K HA -0.174 4.183 4.320 0.061 0.000 0.203 286 K C 1.272 177.826 176.600 -0.077 0.000 1.046 286 K CA 1.959 58.190 56.287 -0.093 0.000 0.938 286 K CB -0.428 32.034 32.500 -0.062 0.000 0.737 286 K HN 0.431 nan 8.250 nan 0.000 0.458 287 N N 0.843 119.503 118.700 -0.067 0.000 2.336 287 N HA 0.090 4.867 4.740 0.061 0.000 0.189 287 N C -0.053 175.420 175.510 -0.061 0.000 1.113 287 N CA 0.079 53.097 53.050 -0.053 0.000 0.858 287 N CB 0.138 38.603 38.487 -0.037 0.000 0.970 287 N HN 0.189 nan 8.380 nan 0.000 0.471 288 L N 2.163 123.335 121.223 -0.085 0.000 2.601 288 L HA -0.037 4.340 4.340 0.061 0.000 0.277 288 L C 1.200 178.030 176.870 -0.067 0.000 1.219 288 L CA 0.328 55.117 54.840 -0.085 0.000 0.915 288 L CB 0.143 42.128 42.059 -0.124 0.000 1.160 288 L HN 0.192 nan 8.230 nan 0.000 0.494 289 T N -0.244 114.279 114.554 -0.053 0.000 2.788 289 T HA 0.134 4.521 4.350 0.061 0.000 0.280 289 T C 1.106 175.781 174.700 -0.041 0.000 0.984 289 T CA -0.869 61.206 62.100 -0.042 0.000 0.972 289 T CB 1.302 70.150 68.868 -0.033 0.000 1.039 289 T HN 0.515 nan 8.240 nan 0.000 0.530 290 E N 0.300 120.481 120.200 -0.032 0.000 2.058 290 E HA -0.161 4.226 4.350 0.061 0.000 0.194 290 E C 1.985 178.567 176.600 -0.029 0.000 0.997 290 E CA 1.136 57.519 56.400 -0.027 0.000 0.801 290 E CB -0.342 29.346 29.700 -0.019 0.000 0.746 290 E HN 0.742 nan 8.360 nan 0.000 0.450 291 E N 1.102 121.285 120.200 -0.028 0.000 2.118 291 E HA -0.189 4.198 4.350 0.061 0.000 0.195 291 E C 1.823 178.400 176.600 -0.039 0.000 0.992 291 E CA 0.970 57.353 56.400 -0.028 0.000 0.804 291 E CB 0.078 29.764 29.700 -0.023 0.000 0.741 291 E HN 0.389 nan 8.360 nan 0.000 0.458 292 E N -0.115 120.058 120.200 -0.046 0.000 2.072 292 E HA -0.099 4.288 4.350 0.061 0.000 0.190 292 E C 2.349 178.901 176.600 -0.080 0.000 0.982 292 E CA 0.771 57.135 56.400 -0.059 0.000 0.803 292 E CB -0.078 29.587 29.700 -0.058 0.000 0.755 292 E HN 0.269 nan 8.360 nan 0.000 0.453 293 I N 1.127 121.653 120.570 -0.073 0.000 2.208 293 I HA -0.296 3.911 4.170 0.061 0.000 0.245 293 I C 2.412 178.480 176.117 -0.082 0.000 1.097 293 I CA 1.219 62.472 61.300 -0.078 0.000 1.363 293 I CB -0.449 37.522 38.000 -0.048 0.000 1.051 293 I HN 0.111 nan 8.210 nan 0.000 0.413 294 T N 0.250 114.770 114.554 -0.057 0.000 2.684 294 T HA -0.203 4.183 4.350 0.061 0.000 0.267 294 T C 2.060 176.723 174.700 -0.061 0.000 1.036 294 T CA 1.375 63.448 62.100 -0.045 0.000 1.148 294 T CB -0.259 68.593 68.868 -0.027 0.000 0.863 294 T HN 0.299 nan 8.240 nan 0.000 0.436 295 R N 0.007 120.465 120.500 -0.070 0.000 2.092 295 R HA 0.019 4.396 4.340 0.061 0.000 0.231 295 R C 2.392 178.613 176.300 -0.132 0.000 1.119 295 R CA 0.841 56.896 56.100 -0.075 0.000 0.970 295 R CB -0.509 29.753 30.300 -0.062 0.000 0.864 295 R HN 0.224 nan 8.270 nan 0.000 0.440 296 L N 0.616 121.716 121.223 -0.206 0.000 2.017 296 L HA -0.161 4.216 4.340 0.061 0.000 0.208 296 L C 2.071 178.613 176.870 -0.546 0.000 1.073 296 L CA 1.622 56.209 54.840 -0.421 0.000 0.745 296 L CB -0.397 41.392 42.059 -0.449 0.000 0.894 296 L HN -0.089 nan 8.230 nan 0.000 0.432 297 V N -0.494 119.237 119.914 -0.306 0.000 2.343 297 V HA -0.297 3.859 4.120 0.061 0.000 0.247 297 V C 2.507 178.601 176.094 -0.000 0.000 1.051 297 V CA 1.986 64.210 62.300 -0.126 0.000 1.036 297 V CB -0.685 31.122 31.823 -0.027 0.000 0.654 297 V HN 0.492 nan 8.190 nan 0.000 0.451 298 E N 0.017 120.206 120.200 -0.018 0.000 2.051 298 E HA -0.203 4.184 4.350 0.061 0.000 0.192 298 E C 2.345 178.997 176.600 0.087 0.000 0.991 298 E CA 1.924 58.346 56.400 0.038 0.000 0.799 298 E CB -0.291 29.418 29.700 0.015 0.000 0.748 298 E HN 0.597 nan 8.360 nan 0.000 0.449 299 T N 0.963 115.541 114.554 0.039 0.000 2.720 299 T HA -0.169 4.218 4.350 0.061 0.000 0.268 299 T C 1.482 176.364 174.700 0.303 0.000 1.037 299 T CA 1.027 63.188 62.100 0.101 0.000 1.144 299 T CB -0.297 68.566 68.868 -0.008 0.000 0.864 299 T HN 0.077 nan 8.240 nan 0.000 0.444 300 F N 1.893 121.917 119.950 0.123 0.000 2.095 300 F HA -0.031 4.533 4.527 0.061 0.000 0.298 300 F C 2.326 178.352 175.800 0.377 0.000 1.104 300 F CA 0.731 58.880 58.000 0.249 0.000 1.232 300 F CB -0.733 38.309 39.000 0.070 0.000 0.987 300 F HN 0.059 nan 8.300 nan 0.000 0.475 301 K N 0.280 120.941 120.400 0.435 0.000 2.147 301 K HA -0.148 4.209 4.320 0.061 0.000 0.205 301 K C 1.945 178.797 176.600 0.420 0.000 1.049 301 K CA 1.017 57.541 56.287 0.395 0.000 0.936 301 K CB -0.327 32.289 32.500 0.194 0.000 0.722 301 K HN 0.261 nan 8.250 nan 0.000 0.446 302 K N -0.730 119.858 120.400 0.313 0.000 2.356 302 K HA 0.002 4.358 4.320 0.061 0.000 0.195 302 K C 0.171 176.874 176.600 0.172 0.000 1.037 302 K CA -0.188 56.225 56.287 0.211 0.000 1.014 302 K CB 0.194 32.781 32.500 0.146 0.000 0.815 302 K HN -0.057 nan 8.250 nan 0.000 0.507 303 Y N 2.125 122.464 120.300 0.064 0.000 2.442 303 Y HA -0.061 4.525 4.550 0.061 0.000 0.330 303 Y C 0.541 176.322 175.900 -0.198 0.000 1.129 303 Y CA 0.514 58.519 58.100 -0.160 0.000 1.365 303 Y CB 0.657 38.854 38.460 -0.439 0.000 1.233 303 Y HN 0.059 nan 8.280 nan 0.000 0.529 304 E N 2.761 122.581 120.200 -0.633 0.000 2.481 304 E HA 0.007 4.393 4.350 0.061 0.000 0.198 304 E C -0.311 176.012 176.600 -0.461 0.000 1.027 304 E CA 0.277 56.437 56.400 -0.400 0.000 0.900 304 E CB 0.470 30.003 29.700 -0.277 0.000 0.993 304 E HN 0.692 nan 8.360 nan 0.000 0.482 305 D N 0.253 120.131 120.400 -0.870 0.000 2.538 305 D HA 0.097 4.774 4.640 0.061 0.000 0.231 305 D C -0.384 175.861 176.300 -0.092 0.000 1.229 305 D CA -0.068 53.628 54.000 -0.507 0.000 0.828 305 D CB 0.158 40.596 40.800 -0.603 0.000 1.035 305 D HN -0.025 nan 8.370 nan 0.000 0.495 306 F N 1.488 121.536 119.950 0.162 0.000 2.389 306 F HA 0.289 4.853 4.527 0.062 0.000 0.337 306 F C 1.566 177.438 175.800 0.121 0.000 1.112 306 F CA -0.641 57.460 58.000 0.169 0.000 1.192 306 F CB 0.610 39.711 39.000 0.168 0.000 1.185 306 F HN -0.418 nan 8.300 nan 0.000 0.552 307 R N 0.565 121.257 120.500 0.319 0.000 2.738 307 R HA 0.264 4.641 4.340 0.061 0.000 0.268 307 R C 0.062 176.496 176.300 0.223 0.000 1.062 307 R CA -0.468 55.750 56.100 0.195 0.000 1.158 307 R CB 0.144 30.520 30.300 0.127 0.000 1.046 307 R HN 0.580 nan 8.270 nan 0.000 0.493 308 S N 2.525 118.274 115.700 0.082 0.000 2.568 308 S HA 0.063 4.570 4.470 0.061 0.000 0.282 308 S C -2.106 172.460 174.600 -0.057 0.000 1.338 308 S CA -0.884 57.299 58.200 -0.029 0.000 1.045 308 S CB 0.250 63.417 63.200 -0.056 0.000 0.873 308 S HN 0.397 nan 8.310 nan 0.000 0.516 309 P HA -0.014 nan 4.420 nan 0.000 0.259 309 P C -0.241 177.032 177.300 -0.045 0.000 1.163 309 P CA 0.275 63.269 63.100 -0.177 0.000 0.760 309 P CB 0.246 31.791 31.700 -0.258 0.000 0.762 310 S N 3.345 119.049 115.700 0.007 0.000 2.549 310 S HA 0.211 4.717 4.470 0.061 0.000 0.286 310 S C 1.328 175.928 174.600 -0.001 0.000 1.314 310 S CA 0.016 58.218 58.200 0.004 0.000 1.062 310 S CB 0.016 63.224 63.200 0.013 0.000 0.865 310 S HN 0.465 nan 8.310 nan 0.000 0.498 311 A N 3.789 126.603 122.820 -0.009 0.000 2.251 311 A HA 0.155 4.512 4.320 0.061 0.000 0.209 311 A C 1.441 179.028 177.584 0.005 0.000 1.187 311 A CA 0.275 52.308 52.037 -0.005 0.000 0.823 311 A CB -0.335 18.649 19.000 -0.026 0.000 0.846 311 A HN 0.860 nan 8.150 nan 0.000 0.486 312 D N 0.742 121.144 120.400 0.004 0.000 2.221 312 D HA -0.132 4.544 4.640 0.061 0.000 0.204 312 D C 2.114 178.421 176.300 0.012 0.000 0.982 312 D CA 1.742 55.745 54.000 0.004 0.000 0.857 312 D CB -0.118 40.684 40.800 0.002 0.000 0.934 312 D HN 0.586 nan 8.370 nan 0.000 0.475 313 S N -0.792 114.922 115.700 0.024 0.000 2.603 313 S HA 0.082 4.589 4.470 0.061 0.000 0.220 313 S C 0.899 175.525 174.600 0.043 0.000 0.967 313 S CA -0.137 58.085 58.200 0.037 0.000 0.920 313 S CB -0.052 63.183 63.200 0.058 0.000 0.773 313 S HN 0.098 nan 8.310 nan 0.000 0.529 314 L N 0.732 121.978 121.223 0.037 0.000 2.332 314 L HA 0.713 5.090 4.340 0.061 0.000 0.269 314 L C 0.037 176.929 176.870 0.037 0.000 1.016 314 L CA -0.733 54.134 54.840 0.045 0.000 0.809 314 L CB 1.743 43.828 42.059 0.045 0.000 1.280 314 L HN 0.104 nan 8.230 nan 0.000 0.447 315 S N 0.640 116.374 115.700 0.057 0.000 2.677 315 S HA 0.566 5.072 4.470 0.061 0.000 0.283 315 S C -0.773 173.890 174.600 0.106 0.000 1.159 315 S CA -0.683 57.550 58.200 0.055 0.000 1.001 315 S CB 1.323 64.548 63.200 0.042 0.000 1.032 315 S HN 0.441 nan 8.310 nan 0.000 0.487 316 V N 4.113 124.080 119.914 0.088 0.000 3.134 316 V HA 0.618 4.774 4.120 0.061 0.000 0.313 316 V C 1.251 177.399 176.094 0.090 0.000 1.069 316 V CA -0.397 61.986 62.300 0.138 0.000 1.048 316 V CB 0.729 32.603 31.823 0.084 0.000 1.119 316 V HN 0.901 nan 8.190 nan 0.000 0.461 317 I N 1.472 122.084 120.570 0.069 0.000 2.286 317 I HA 0.368 4.575 4.170 0.061 0.000 0.245 317 I C 1.353 177.470 176.117 0.001 0.000 1.104 317 I CA 1.554 62.843 61.300 -0.019 0.000 1.397 317 I CB -0.621 37.294 38.000 -0.142 0.000 1.072 317 I HN 1.194 nan 8.210 nan 0.000 0.417 318 G N 1.034 109.841 108.800 0.012 0.000 2.907 318 G HA2 -0.152 3.845 3.960 0.061 0.000 0.686 318 G HA3 -0.152 3.845 3.960 0.061 0.000 0.686 318 G C 0.084 174.977 174.900 -0.012 0.000 1.115 318 G CA -0.400 44.700 45.100 0.000 0.000 0.760 318 G HN 0.303 nan 8.290 nan 0.000 0.620 319 E N 0.435 120.628 120.200 -0.012 0.000 2.085 319 E HA -0.212 4.175 4.350 0.061 0.000 0.194 319 E C 2.292 178.871 176.600 -0.035 0.000 0.994 319 E CA 1.756 58.143 56.400 -0.023 0.000 0.801 319 E CB -0.026 29.662 29.700 -0.020 0.000 0.743 319 E HN 0.759 nan 8.360 nan 0.000 0.453 320 D N 1.205 121.588 120.400 -0.029 0.000 2.104 320 D HA -0.218 4.458 4.640 0.061 0.000 0.194 320 D C 2.025 178.305 176.300 -0.034 0.000 0.994 320 D CA 1.225 55.207 54.000 -0.031 0.000 0.830 320 D CB -0.650 40.136 40.800 -0.023 0.000 0.959 320 D HN 0.253 nan 8.370 nan 0.000 0.452 321 L N -0.073 121.135 121.223 -0.026 0.000 2.109 321 L HA -0.023 4.354 4.340 0.061 0.000 0.207 321 L C 2.918 179.749 176.870 -0.065 0.000 1.086 321 L CA 0.573 55.397 54.840 -0.026 0.000 0.760 321 L CB -0.356 41.714 42.059 0.017 0.000 0.910 321 L HN -0.018 nan 8.230 nan 0.000 0.437 322 I N 0.084 120.612 120.570 -0.069 0.000 2.163 322 I HA -0.301 3.906 4.170 0.061 0.000 0.243 322 I C 2.467 178.542 176.117 -0.071 0.000 1.085 322 I CA 1.517 62.767 61.300 -0.083 0.000 1.347 322 I CB -0.281 37.680 38.000 -0.064 0.000 1.044 322 I HN 0.296 nan 8.210 nan 0.000 0.408 323 E N 0.446 120.603 120.200 -0.072 0.000 2.077 323 E HA -0.250 4.137 4.350 0.061 0.000 0.193 323 E C 2.106 178.661 176.600 -0.077 0.000 0.989 323 E CA 1.099 57.447 56.400 -0.087 0.000 0.800 323 E CB -0.128 29.509 29.700 -0.105 0.000 0.746 323 E HN 0.297 nan 8.360 nan 0.000 0.452 324 L N 0.594 121.775 121.223 -0.071 0.000 2.017 324 L HA -0.057 4.319 4.340 0.061 0.000 0.208 324 L C 2.186 178.997 176.870 -0.097 0.000 1.073 324 L CA 2.259 57.056 54.840 -0.072 0.000 0.745 324 L CB -0.882 41.141 42.059 -0.060 0.000 0.894 324 L HN 0.095 nan 8.230 nan 0.000 0.432 325 G N -0.372 108.355 108.800 -0.121 0.000 2.421 325 G HA2 -0.242 3.754 3.960 0.061 0.000 0.216 325 G HA3 -0.242 3.754 3.960 0.061 0.000 0.216 325 G C 1.620 176.461 174.900 -0.097 0.000 1.171 325 G CA 1.111 46.106 45.100 -0.175 0.000 0.775 325 G HN 0.426 nan 8.290 nan 0.000 0.543 326 L N 0.017 121.240 121.223 0.001 0.000 2.012 326 L HA -0.112 4.265 4.340 0.061 0.000 0.210 326 L C 3.057 180.005 176.870 0.130 0.000 1.073 326 L CA 1.521 56.456 54.840 0.159 0.000 0.748 326 L CB -0.316 41.801 42.059 0.096 0.000 0.891 326 L HN 0.210 nan 8.230 nan 0.000 0.431 327 K N -0.343 120.066 120.400 0.016 0.000 2.025 327 K HA -0.136 4.221 4.320 0.061 0.000 0.207 327 K C 2.178 178.771 176.600 -0.012 0.000 1.049 327 K CA 0.912 57.200 56.287 0.003 0.000 0.933 327 K CB -0.058 32.422 32.500 -0.035 0.000 0.714 327 K HN 0.147 nan 8.250 nan 0.000 0.438 328 K N 0.734 121.099 120.400 -0.058 0.000 2.097 328 K HA -0.043 4.313 4.320 0.061 0.000 0.205 328 K C 2.090 178.627 176.600 -0.105 0.000 1.050 328 K CA 0.925 57.166 56.287 -0.076 0.000 0.938 328 K CB -0.108 32.327 32.500 -0.109 0.000 0.718 328 K HN 0.139 nan 8.250 nan 0.000 0.442 329 I N -0.370 120.085 120.570 -0.192 0.000 2.400 329 I HA -0.115 4.092 4.170 0.061 0.000 0.248 329 I C 1.811 177.667 176.117 -0.436 0.000 1.109 329 I CA 1.166 62.246 61.300 -0.366 0.000 1.425 329 I CB -0.708 36.938 38.000 -0.591 0.000 1.094 329 I HN -0.062 nan 8.210 nan 0.000 0.425 330 F N 0.447 120.388 119.950 -0.014 0.000 2.746 330 F HA 0.173 4.737 4.527 0.062 0.000 0.297 330 F C 0.983 176.772 175.800 -0.018 0.000 1.113 330 F CA -0.396 57.595 58.000 -0.015 0.000 1.367 330 F CB -0.701 38.286 39.000 -0.023 0.000 1.111 330 F HN 0.105 nan 8.300 nan 0.000 0.590 331 N N 1.095 119.860 118.700 0.107 0.000 2.689 331 N HA -0.160 4.617 4.740 0.061 0.000 0.263 331 N C -2.681 172.877 175.510 0.080 0.000 0.987 331 N CA 0.059 53.150 53.050 0.069 0.000 0.782 331 N CB -0.502 38.011 38.487 0.044 0.000 0.903 331 N HN 0.114 nan 8.380 nan 0.000 0.547 332 P HA 0.225 nan 4.420 nan 0.000 0.282 332 P C 0.002 177.346 177.300 0.072 0.000 1.287 332 P CA -0.251 62.888 63.100 0.066 0.000 0.792 332 P CB 0.766 32.498 31.700 0.053 0.000 1.163 333 D N -1.390 119.080 120.400 0.117 0.000 2.289 333 D HA 0.085 4.762 4.640 0.061 0.000 0.207 333 D C 0.090 176.451 176.300 0.101 0.000 0.966 333 D CA 1.285 55.382 54.000 0.162 0.000 0.868 333 D CB 0.021 40.998 40.800 0.296 0.000 0.943 333 D HN 0.283 nan 8.370 nan 0.000 0.514 334 F N -0.059 119.789 119.950 -0.170 0.000 2.628 334 F HA 0.521 5.086 4.527 0.062 0.000 0.309 334 F C -1.908 173.783 175.800 -0.181 0.000 1.108 334 F CA -0.991 56.777 58.000 -0.386 0.000 0.971 334 F CB 1.395 39.741 39.000 -1.089 0.000 1.279 334 F HN -0.188 nan 8.300 nan 0.000 0.441 335 A N 3.490 125.700 122.820 -1.017 0.000 2.515 335 A HA 1.025 5.381 4.320 0.061 0.000 0.298 335 A C -1.780 175.161 177.584 -1.072 0.000 1.059 335 A CA -0.138 51.421 52.037 -0.797 0.000 0.698 335 A CB 1.509 20.310 19.000 -0.331 0.000 1.289 335 A HN 1.852 nan 8.150 nan 0.000 0.404 336 A N 0.436 122.881 122.820 -0.625 0.000 2.594 336 A HA 0.980 5.337 4.320 0.061 0.000 0.291 336 A C -0.303 177.198 177.584 -0.139 0.000 1.105 336 A CA 0.131 51.960 52.037 -0.347 0.000 0.694 336 A CB 1.336 20.233 19.000 -0.172 0.000 1.291 336 A HN 2.461 nan 8.150 nan 0.000 0.410 337 S N -0.533 115.121 115.700 -0.077 0.000 2.625 337 S HA 0.833 5.340 4.470 0.061 0.000 0.271 337 S C -1.247 173.348 174.600 -0.009 0.000 1.161 337 S CA -0.505 57.676 58.200 -0.032 0.000 0.820 337 S CB 1.340 64.517 63.200 -0.039 0.000 1.137 337 S HN 1.998 nan 8.310 nan 0.000 0.470 338 I N 0.484 121.057 120.570 0.005 0.000 2.692 338 I HA 0.613 4.820 4.170 0.061 0.000 0.293 338 I C -1.291 174.835 176.117 0.015 0.000 1.200 338 I CA 0.055 61.360 61.300 0.008 0.000 1.036 338 I CB 2.364 40.370 38.000 0.010 0.000 1.258 338 I HN 0.840 nan 8.210 nan 0.000 0.421 339 T N 6.697 121.257 114.554 0.011 0.000 2.788 339 T HA 0.501 4.888 4.350 0.061 0.000 0.296 339 T C -0.031 174.669 174.700 0.001 0.000 1.009 339 T CA -0.665 61.444 62.100 0.015 0.000 0.949 339 T CB 0.506 69.382 68.868 0.014 0.000 0.946 339 T HN 0.358 nan 8.240 nan 0.000 0.453 340 R N 2.374 122.872 120.500 -0.003 0.000 2.615 340 R HA 0.305 4.681 4.340 0.061 0.000 0.270 340 R C 0.507 176.782 176.300 -0.042 0.000 1.081 340 R CA -0.482 55.605 56.100 -0.022 0.000 1.154 340 R CB 0.770 31.057 30.300 -0.022 0.000 1.063 340 R HN 0.556 nan 8.270 nan 0.000 0.519 341 K N 2.565 122.933 120.400 -0.054 0.000 2.414 341 K HA 0.088 4.445 4.320 0.061 0.000 0.272 341 K C -1.892 174.635 176.600 -0.122 0.000 0.993 341 K CA -0.991 55.253 56.287 -0.072 0.000 0.964 341 K CB -0.023 32.438 32.500 -0.064 0.000 0.925 341 K HN 0.359 nan 8.250 nan 0.000 0.487 342 P HA 0.075 nan 4.420 nan 0.000 0.272 342 P C -0.687 176.426 177.300 -0.312 0.000 1.223 342 P CA -0.001 62.973 63.100 -0.210 0.000 0.784 342 P CB 0.862 32.478 31.700 -0.139 0.000 0.923 343 K N 0.418 120.467 120.400 -0.585 0.000 2.208 343 K HA 0.899 5.255 4.320 0.061 0.000 0.240 343 K C -0.562 175.697 176.600 -0.569 0.000 1.088 343 K CA -0.894 54.990 56.287 -0.671 0.000 0.902 343 K CB 1.638 33.484 32.500 -1.089 0.000 1.355 343 K HN 0.593 nan 8.250 nan 0.000 0.526 344 A N 0.092 122.742 122.820 -0.283 0.000 2.612 344 A HA 0.702 5.059 4.320 0.061 0.000 0.293 344 A C -2.049 175.823 177.584 0.480 0.000 1.075 344 A CA -0.750 51.360 52.037 0.123 0.000 0.680 344 A CB 1.278 20.263 19.000 -0.024 0.000 1.279 344 A HN 0.739 nan 8.150 nan 0.000 0.411 345 Y N -0.771 119.701 120.300 0.286 0.000 2.558 345 Y HA 0.569 5.156 4.550 0.061 0.000 0.333 345 Y C 0.023 176.057 175.900 0.223 0.000 1.125 345 Y CA -0.765 57.463 58.100 0.212 0.000 1.039 345 Y CB 1.096 39.679 38.460 0.204 0.000 1.331 345 Y HN 0.865 nan 8.280 nan 0.000 0.456 346 Q N 3.099 122.866 119.800 -0.055 0.000 2.411 346 Q HA -0.228 4.149 4.340 0.061 0.000 0.305 346 Q C 1.126 177.250 176.000 0.206 0.000 1.273 346 Q CA 1.613 57.484 55.803 0.114 0.000 0.895 346 Q CB -1.649 26.943 28.738 -0.244 0.000 1.198 346 Q HN 1.801 nan 8.270 nan 0.000 0.470 347 G N -1.044 107.887 108.800 0.219 0.000 2.159 347 G HA2 -0.288 3.709 3.960 0.061 0.000 0.256 347 G HA3 -0.288 3.709 3.960 0.061 0.000 0.256 347 G C -0.222 174.543 174.900 -0.225 0.000 0.977 347 G CA 0.289 45.419 45.100 0.050 0.000 0.652 347 G HN 0.601 nan 8.290 nan 0.000 0.531 348 H N 0.364 119.387 119.070 -0.078 0.000 2.637 348 H HA 0.406 4.999 4.556 0.061 0.000 0.363 348 H C -2.548 172.837 175.328 0.094 0.000 1.131 348 H CA -1.322 54.723 56.048 -0.004 0.000 1.183 348 H CB 2.859 32.605 29.762 -0.026 0.000 1.637 348 H HN 0.162 nan 8.280 nan 0.000 0.531 349 P HA 0.189 nan 4.420 nan 0.000 0.276 349 P C -0.890 176.579 177.300 0.282 0.000 1.244 349 P CA -0.296 62.882 63.100 0.130 0.000 0.801 349 P CB 0.906 32.632 31.700 0.042 0.000 1.006 350 F N -0.325 119.668 119.950 0.072 0.000 2.613 350 F HA 0.750 5.314 4.527 0.061 0.000 0.310 350 F C -1.511 174.276 175.800 -0.022 0.000 1.085 350 F CA -1.386 56.628 58.000 0.024 0.000 0.945 350 F CB 1.131 40.139 39.000 0.013 0.000 1.298 350 F HN 0.049 nan 8.300 nan 0.000 0.455 351 I N 2.951 123.584 120.570 0.104 0.000 2.545 351 I HA 0.566 4.773 4.170 0.061 0.000 0.292 351 I C -1.056 175.100 176.117 0.065 0.000 1.040 351 I CA -1.337 59.965 61.300 0.003 0.000 1.068 351 I CB 2.229 40.212 38.000 -0.030 0.000 1.251 351 I HN 0.515 nan 8.210 nan 0.000 0.424 352 V N 5.258 125.212 119.914 0.067 0.000 2.483 352 V HA 0.410 4.566 4.120 0.061 0.000 0.295 352 V C -0.207 175.908 176.094 0.036 0.000 1.035 352 V CA -0.557 61.774 62.300 0.052 0.000 0.896 352 V CB 1.663 33.541 31.823 0.092 0.000 0.986 352 V HN 0.707 nan 8.190 nan 0.000 0.447 353 E N 2.595 122.832 120.200 0.061 0.000 2.277 353 E HA 0.849 5.235 4.350 0.061 0.000 0.266 353 E C -0.683 175.976 176.600 0.097 0.000 0.901 353 E CA -0.807 55.645 56.400 0.086 0.000 0.782 353 E CB 2.577 32.359 29.700 0.136 0.000 1.228 353 E HN 0.792 nan 8.360 nan 0.000 0.424 354 A N 1.015 123.877 122.820 0.069 0.000 2.498 354 A HA 0.888 5.245 4.320 0.061 0.000 0.298 354 A C -0.717 176.896 177.584 0.049 0.000 1.075 354 A CA -0.366 51.713 52.037 0.070 0.000 0.714 354 A CB 2.113 21.144 19.000 0.052 0.000 1.299 354 A HN 0.605 nan 8.150 nan 0.000 0.407 355 G N -1.020 107.812 108.800 0.054 0.000 2.696 355 G HA2 0.675 4.671 3.960 0.061 0.000 0.295 355 G HA3 0.675 4.671 3.960 0.061 0.000 0.295 355 G C -1.852 173.063 174.900 0.026 0.000 1.398 355 G CA -0.310 44.803 45.100 0.022 0.000 0.920 355 G HN 1.727 nan 8.290 nan 0.000 0.492 356 V N 0.054 119.968 119.914 -0.001 0.000 2.760 356 V HA 0.883 5.040 4.120 0.061 0.000 0.309 356 V C -0.625 175.449 176.094 -0.034 0.000 1.077 356 V CA -0.215 62.091 62.300 0.011 0.000 0.910 356 V CB 1.655 33.535 31.823 0.094 0.000 1.008 356 V HN 1.695 nan 8.190 nan 0.000 0.424 357 A N 5.886 128.683 122.820 -0.039 0.000 2.371 357 A HA 0.916 5.272 4.320 0.061 0.000 0.311 357 A C -1.570 176.050 177.584 0.061 0.000 1.068 357 A CA -0.479 51.540 52.037 -0.030 0.000 0.744 357 A CB 1.450 20.401 19.000 -0.081 0.000 1.239 357 A HN 1.207 nan 8.150 nan 0.000 0.435 358 F N 1.924 121.868 119.950 -0.009 0.000 2.569 358 F HA 0.613 5.177 4.527 0.061 0.000 0.312 358 F C 0.638 176.473 175.800 0.057 0.000 1.109 358 F CA 0.964 58.984 58.000 0.034 0.000 0.919 358 F CB 1.803 40.874 39.000 0.119 0.000 1.211 358 F HN 1.654 nan 8.300 nan 0.000 0.446 359 G N 2.968 111.387 108.800 -0.635 0.000 2.553 359 G HA2 0.291 4.288 3.960 0.061 0.000 0.242 359 G HA3 0.291 4.288 3.960 0.061 0.000 0.242 359 G C 0.710 175.550 174.900 -0.100 0.000 1.277 359 G CA 0.095 44.998 45.100 -0.328 0.000 0.910 359 G HN 2.290 nan 8.290 nan 0.000 0.576 360 G N -1.441 107.358 108.800 -0.001 0.000 2.660 360 G HA2 -0.125 3.871 3.960 0.061 0.000 0.321 360 G HA3 -0.125 3.871 3.960 0.061 0.000 0.321 360 G C 1.541 176.444 174.900 0.005 0.000 1.246 360 G CA 1.992 47.108 45.100 0.026 0.000 1.000 360 G HN 2.173 nan 8.290 nan 0.000 0.550 361 S N 0.616 116.332 115.700 0.028 0.000 2.558 361 S HA 0.282 4.789 4.470 0.061 0.000 0.217 361 S C 1.272 175.893 174.600 0.035 0.000 0.975 361 S CA 0.337 58.557 58.200 0.033 0.000 0.912 361 S CB -0.103 63.127 63.200 0.049 0.000 0.776 361 S HN 0.487 nan 8.310 nan 0.000 0.526 362 I N 3.291 123.868 120.570 0.012 0.000 2.683 362 I HA 0.063 4.270 4.170 0.061 0.000 0.286 362 I C -2.362 173.715 176.117 -0.067 0.000 1.175 362 I CA -1.838 59.446 61.300 -0.027 0.000 1.429 362 I CB 0.092 38.009 38.000 -0.138 0.000 1.371 362 I HN -0.081 nan 8.210 nan 0.000 0.569 363 P HA 0.010 nan 4.420 nan 0.000 0.267 363 P C -0.582 176.648 177.300 -0.116 0.000 1.200 363 P CA -0.216 62.845 63.100 -0.065 0.000 0.772 363 P CB 0.404 32.078 31.700 -0.044 0.000 0.855 364 V N 2.943 122.790 119.914 -0.112 0.000 2.572 364 V HA 0.467 4.624 4.120 0.061 0.000 0.291 364 V C 1.113 177.105 176.094 -0.170 0.000 1.039 364 V CA 0.928 63.141 62.300 -0.146 0.000 1.055 364 V CB 0.123 31.883 31.823 -0.105 0.000 0.969 364 V HN 0.838 nan 8.190 nan 0.000 0.482 365 G N 3.184 111.824 108.800 -0.267 0.000 2.766 365 G HA2 0.570 4.566 3.960 0.061 0.000 0.288 365 G HA3 0.570 4.566 3.960 0.061 0.000 0.288 365 G C 0.120 174.761 174.900 -0.432 0.000 1.408 365 G CA -0.118 44.817 45.100 -0.276 0.000 0.852 365 G HN 0.645 nan 8.290 nan 0.000 0.487 366 E N -1.117 118.885 120.200 -0.330 0.000 2.481 366 E HA 0.143 4.530 4.350 0.061 0.000 0.198 366 E C 0.153 176.547 176.600 -0.343 0.000 1.027 366 E CA 0.182 56.378 56.400 -0.339 0.000 0.900 366 E CB 0.295 29.916 29.700 -0.132 0.000 0.993 366 E HN 0.667 nan 8.360 nan 0.000 0.482 367 E N 0.744 120.735 120.200 -0.348 0.000 2.429 367 E HA 0.492 4.879 4.350 0.061 0.000 0.276 367 E C -2.999 173.478 176.600 -0.205 0.000 0.953 367 E CA -2.698 53.592 56.400 -0.184 0.000 0.787 367 E CB 1.477 31.140 29.700 -0.062 0.000 1.307 367 E HN -0.230 nan 8.360 nan 0.000 0.458 368 P HA 0.225 nan 4.420 nan 0.000 0.274 368 P C -0.397 176.825 177.300 -0.131 0.000 1.231 368 P CA -0.290 62.738 63.100 -0.119 0.000 0.790 368 P CB 0.461 32.060 31.700 -0.168 0.000 0.951 369 I N 1.372 121.863 120.570 -0.132 0.000 2.517 369 I HA 0.046 4.253 4.170 0.061 0.000 0.285 369 I C -0.010 176.067 176.117 -0.067 0.000 1.106 369 I CA 0.049 61.298 61.300 -0.085 0.000 1.402 369 I CB 0.265 38.181 38.000 -0.140 0.000 1.399 369 I HN -0.029 nan 8.210 nan 0.000 0.535 370 V N 8.187 128.113 119.914 0.020 0.000 2.384 370 V HA 0.381 4.538 4.120 0.061 0.000 0.287 370 V C 0.044 176.192 176.094 0.089 0.000 1.020 370 V CA -0.582 61.744 62.300 0.044 0.000 0.850 370 V CB 1.367 33.208 31.823 0.030 0.000 0.987 370 V HN 0.446 nan 8.190 nan 0.000 0.436 371 L N 6.032 127.293 121.223 0.063 0.000 2.296 371 L HA 0.654 5.031 4.340 0.061 0.000 0.286 371 L C 0.091 176.946 176.870 -0.026 0.000 1.023 371 L CA -0.575 54.269 54.840 0.005 0.000 0.812 371 L CB 1.394 43.516 42.059 0.105 0.000 1.223 371 L HN 0.524 nan 8.230 nan 0.000 0.421 372 R N 2.730 123.122 120.500 -0.181 0.000 2.514 372 R HA 0.645 5.021 4.340 0.061 0.000 0.301 372 R C -1.577 174.514 176.300 -0.349 0.000 0.962 372 R CA -0.702 55.341 56.100 -0.095 0.000 0.882 372 R CB 1.818 32.123 30.300 0.008 0.000 1.143 372 R HN 0.378 nan 8.270 nan 0.000 0.452 373 Y N 0.100 120.489 120.300 0.148 0.000 2.477 373 Y HA 0.616 5.203 4.550 0.062 0.000 0.347 373 Y C -0.313 175.752 175.900 0.275 0.000 0.981 373 Y CA -0.984 57.226 58.100 0.183 0.000 1.033 373 Y CB 2.522 41.054 38.460 0.119 0.000 1.245 373 Y HN 0.636 nan 8.280 nan 0.000 0.455 374 A N 2.406 125.464 122.820 0.396 0.000 2.357 374 A HA 0.579 4.935 4.320 0.061 0.000 0.295 374 A C -0.492 177.283 177.584 0.319 0.000 1.121 374 A CA -0.938 51.268 52.037 0.282 0.000 0.742 374 A CB 0.247 19.369 19.000 0.203 0.000 1.181 374 A HN 0.890 nan 8.150 nan 0.000 0.454 375 N N 1.757 120.657 118.700 0.333 0.000 2.716 375 N HA -0.196 4.581 4.740 0.061 0.000 0.250 375 N C 0.145 175.844 175.510 0.314 0.000 1.033 375 N CA 1.619 54.866 53.050 0.329 0.000 0.727 375 N CB -1.210 37.386 38.487 0.182 0.000 0.950 375 N HN 0.938 nan 8.380 nan 0.000 0.541 376 K N -2.905 117.702 120.400 0.346 0.000 3.446 376 K HA -0.229 4.128 4.320 0.061 0.000 0.312 376 K C 0.424 177.099 176.600 0.124 0.000 1.329 376 K CA 1.491 57.783 56.287 0.009 0.000 0.935 376 K CB -1.719 30.774 32.500 -0.011 0.000 1.281 376 K HN 0.735 nan 8.250 nan 0.000 0.457 377 I N -1.644 119.069 120.570 0.237 0.000 2.412 377 I HA 0.489 4.696 4.170 0.061 0.000 0.296 377 I C -2.576 173.700 176.117 0.265 0.000 0.987 377 I CA -2.704 58.732 61.300 0.228 0.000 1.180 377 I CB 1.620 39.749 38.000 0.215 0.000 1.340 377 I HN -0.277 nan 8.210 nan 0.000 0.455 378 P HA 0.222 nan 4.420 nan 0.000 0.271 378 P C -0.812 176.507 177.300 0.032 0.000 1.216 378 P CA 0.029 63.038 63.100 -0.151 0.000 0.771 378 P CB 0.851 32.406 31.700 -0.242 0.000 0.864 379 L N 4.402 125.604 121.223 -0.034 0.000 2.292 379 L HA 0.265 4.642 4.340 0.061 0.000 0.284 379 L C 1.431 178.320 176.870 0.032 0.000 1.065 379 L CA -0.561 54.323 54.840 0.073 0.000 0.806 379 L CB 0.806 42.922 42.059 0.095 0.000 1.175 379 L HN 0.319 nan 8.230 nan 0.000 0.431 380 I N 1.225 121.849 120.570 0.090 0.000 3.443 380 I HA 0.087 4.293 4.170 0.061 0.000 0.277 380 I C 0.570 176.541 176.117 -0.242 0.000 1.169 380 I CA 0.441 61.698 61.300 -0.072 0.000 1.419 380 I CB -0.139 37.837 38.000 -0.041 0.000 1.331 380 I HN 0.372 nan 8.210 nan 0.000 0.458 381 Y N 1.879 122.160 120.300 -0.031 0.000 2.392 381 Y HA 0.221 4.807 4.550 0.061 0.000 0.323 381 Y C 0.844 176.702 175.900 -0.069 0.000 1.291 381 Y CA -0.506 57.541 58.100 -0.088 0.000 1.345 381 Y CB 0.388 38.778 38.460 -0.118 0.000 1.320 381 Y HN 0.163 nan 8.280 nan 0.000 0.518 382 D N -0.384 120.064 120.400 0.080 0.000 2.945 382 D HA -0.240 4.436 4.640 0.061 0.000 0.225 382 D C 1.148 177.399 176.300 -0.082 0.000 1.158 382 D CA 1.088 55.086 54.000 -0.003 0.000 0.805 382 D CB -1.002 39.826 40.800 0.047 0.000 1.098 382 D HN 0.927 nan 8.370 nan 0.000 0.426 383 E N 1.196 121.296 120.200 -0.166 0.000 2.110 383 E HA -0.194 4.193 4.350 0.061 0.000 0.193 383 E C 1.457 177.776 176.600 -0.468 0.000 0.988 383 E CA 0.820 57.087 56.400 -0.223 0.000 0.804 383 E CB -0.118 29.443 29.700 -0.232 0.000 0.745 383 E HN 0.267 nan 8.360 nan 0.000 0.458 384 K N 0.750 120.717 120.400 -0.722 0.000 2.365 384 K HA -0.025 4.332 4.320 0.061 0.000 0.199 384 K C 2.008 178.422 176.600 -0.310 0.000 1.045 384 K CA 1.190 56.934 56.287 -0.905 0.000 0.962 384 K CB 0.089 32.148 32.500 -0.736 0.000 0.759 384 K HN 0.242 nan 8.250 nan 0.000 0.469 385 S N -0.051 115.556 115.700 -0.156 0.000 2.556 385 S HA 0.022 4.528 4.470 0.061 0.000 0.216 385 S C 0.340 174.960 174.600 0.033 0.000 0.970 385 S CA -0.453 57.729 58.200 -0.030 0.000 0.912 385 S CB 0.108 63.296 63.200 -0.021 0.000 0.790 385 S HN 0.080 nan 8.310 nan 0.000 0.504 386 D N 1.591 122.028 120.400 0.061 0.000 2.350 386 D HA 0.073 4.750 4.640 0.061 0.000 0.249 386 D C 1.321 177.700 176.300 0.132 0.000 1.119 386 D CA 0.007 54.069 54.000 0.102 0.000 0.886 386 D CB 1.922 42.801 40.800 0.131 0.000 1.195 386 D HN 0.026 nan 8.370 nan 0.000 0.437 387 V N 5.423 125.377 119.914 0.067 0.000 2.453 387 V HA -0.258 3.899 4.120 0.061 0.000 0.252 387 V C 2.136 178.272 176.094 0.071 0.000 1.068 387 V CA 1.665 63.992 62.300 0.047 0.000 1.070 387 V CB -0.328 31.481 31.823 -0.023 0.000 0.664 387 V HN 0.594 nan 8.190 nan 0.000 0.461 388 I N -0.988 119.636 120.570 0.090 0.000 2.226 388 I HA -0.248 3.958 4.170 0.061 0.000 0.245 388 I C 2.358 178.560 176.117 0.141 0.000 1.100 388 I CA 2.165 63.524 61.300 0.098 0.000 1.374 388 I CB -0.550 37.515 38.000 0.108 0.000 1.057 388 I HN 0.547 nan 8.210 nan 0.000 0.413 389 W N 2.868 124.183 121.300 0.026 0.000 2.335 389 W HA -0.264 4.432 4.660 0.060 0.000 0.311 389 W C 2.540 179.085 176.519 0.043 0.000 1.213 389 W CA 1.914 59.283 57.345 0.039 0.000 1.274 389 W CB -0.217 29.261 29.460 0.030 0.000 1.148 389 W HN 0.135 nan 8.180 nan 0.000 0.498 390 K N 0.366 120.915 120.400 0.247 0.000 2.032 390 K HA -0.210 4.147 4.320 0.061 0.000 0.209 390 K C 1.888 178.504 176.600 0.026 0.000 1.048 390 K CA 2.182 58.553 56.287 0.141 0.000 0.927 390 K CB -0.584 31.989 32.500 0.121 0.000 0.712 390 K HN 0.003 nan 8.250 nan 0.000 0.441 391 V N 1.017 120.937 119.914 0.011 0.000 2.287 391 V HA -0.245 3.912 4.120 0.061 0.000 0.248 391 V C 2.426 178.480 176.094 -0.067 0.000 1.053 391 V CA 1.714 63.996 62.300 -0.030 0.000 1.027 391 V CB -0.207 31.602 31.823 -0.024 0.000 0.646 391 V HN 0.202 nan 8.190 nan 0.000 0.447 392 V N -0.232 119.640 119.914 -0.070 0.000 2.343 392 V HA -0.280 3.877 4.120 0.061 0.000 0.247 392 V C 2.418 178.481 176.094 -0.052 0.000 1.051 392 V CA 2.300 64.575 62.300 -0.042 0.000 1.036 392 V CB -0.572 31.208 31.823 -0.072 0.000 0.654 392 V HN 0.672 nan 8.190 nan 0.000 0.451 393 E N 0.099 120.198 120.200 -0.169 0.000 2.106 393 E HA -0.235 4.151 4.350 0.061 0.000 0.192 393 E C 2.129 178.712 176.600 -0.029 0.000 0.984 393 E CA 1.294 57.626 56.400 -0.113 0.000 0.806 393 E CB -0.028 29.591 29.700 -0.135 0.000 0.750 393 E HN 0.693 nan 8.360 nan 0.000 0.458 394 E N 0.076 120.249 120.200 -0.046 0.000 2.274 394 E HA -0.077 4.309 4.350 0.061 0.000 0.194 394 E C 0.230 176.770 176.600 -0.100 0.000 0.996 394 E CA -0.184 56.188 56.400 -0.046 0.000 0.840 394 E CB 0.123 29.802 29.700 -0.034 0.000 0.772 394 E HN 0.151 nan 8.360 nan 0.000 0.491 395 L N 1.947 123.056 121.223 -0.190 0.000 2.416 395 L HA 0.006 4.383 4.340 0.061 0.000 0.272 395 L C -0.104 176.530 176.870 -0.392 0.000 1.161 395 L CA 0.271 54.892 54.840 -0.365 0.000 0.845 395 L CB 0.734 42.382 42.059 -0.685 0.000 1.119 395 L HN -0.187 nan 8.230 nan 0.000 0.464 396 D N 3.550 123.796 120.400 -0.256 0.000 2.411 396 D HA 0.040 4.716 4.640 0.061 0.000 0.225 396 D C 0.268 176.517 176.300 -0.086 0.000 1.156 396 D CA -0.143 53.780 54.000 -0.128 0.000 0.874 396 D CB 0.317 41.075 40.800 -0.069 0.000 1.034 396 D HN 0.505 nan 8.370 nan 0.000 0.502 397 W N 3.045 124.385 121.300 0.067 0.000 2.699 397 W HA 0.042 4.739 4.660 0.061 0.000 0.249 397 W C 2.040 178.565 176.519 0.011 0.000 1.280 397 W CA -0.123 57.256 57.345 0.057 0.000 1.345 397 W CB 0.277 29.665 29.460 -0.119 0.000 1.128 397 W HN 0.329 nan 8.180 nan 0.000 0.642 398 K N 0.284 120.775 120.400 0.152 0.000 2.288 398 K HA -0.042 4.315 4.320 0.061 0.000 0.201 398 K C 1.724 178.304 176.600 -0.034 0.000 1.048 398 K CA 0.746 57.066 56.287 0.056 0.000 0.956 398 K CB -0.161 32.358 32.500 0.032 0.000 0.746 398 K HN 0.187 nan 8.250 nan 0.000 0.461 399 R N -0.343 120.082 120.500 -0.125 0.000 2.276 399 R HA -0.050 4.327 4.340 0.061 0.000 0.203 399 R C 0.449 176.416 176.300 -0.555 0.000 1.017 399 R CA 0.821 56.694 56.100 -0.380 0.000 1.010 399 R CB 0.182 30.131 30.300 -0.585 0.000 0.900 399 R HN 0.213 nan 8.270 nan 0.000 0.469 400 Y N -1.165 119.123 120.300 -0.019 0.000 2.720 400 Y HA 0.310 4.897 4.550 0.062 0.000 0.268 400 Y C 1.196 177.090 175.900 -0.010 0.000 1.142 400 Y CA 0.001 58.102 58.100 0.001 0.000 1.193 400 Y CB 1.257 39.752 38.460 0.058 0.000 1.176 400 Y HN 0.153 nan 8.280 nan 0.000 0.542 401 G N 0.415 109.241 108.800 0.043 0.000 2.194 401 G HA2 -0.268 3.729 3.960 0.061 0.000 0.236 401 G HA3 -0.268 3.729 3.960 0.061 0.000 0.236 401 G C 0.076 174.952 174.900 -0.040 0.000 0.987 401 G CA -0.271 44.810 45.100 -0.032 0.000 0.635 401 G HN 0.280 nan 8.290 nan 0.000 0.520 402 I N 1.732 122.306 120.570 0.007 0.000 2.308 402 I HA 0.242 4.449 4.170 0.061 0.000 0.293 402 I C 1.351 177.479 176.117 0.017 0.000 1.078 402 I CA -0.167 61.114 61.300 -0.032 0.000 1.292 402 I CB 0.863 38.756 38.000 -0.178 0.000 1.423 402 I HN 0.211 nan 8.210 nan 0.000 0.493 403 E N 3.092 123.313 120.200 0.035 0.000 2.140 403 E HA -0.025 4.361 4.350 0.061 0.000 0.191 403 E C 0.777 177.426 176.600 0.081 0.000 0.973 403 E CA 0.355 56.783 56.400 0.046 0.000 0.829 403 E CB 0.322 30.039 29.700 0.028 0.000 0.781 403 E HN 0.720 nan 8.360 nan 0.000 0.466 404 S N 0.733 116.506 115.700 0.121 0.000 2.652 404 S HA 0.123 4.630 4.470 0.061 0.000 0.270 404 S C 0.315 175.047 174.600 0.220 0.000 1.243 404 S CA -0.766 57.520 58.200 0.143 0.000 0.999 404 S CB 1.272 64.550 63.200 0.131 0.000 0.973 404 S HN -0.134 nan 8.310 nan 0.000 0.544 405 D N 0.549 121.047 120.400 0.164 0.000 2.347 405 D HA 0.085 4.761 4.640 0.061 0.000 0.215 405 D C 0.057 176.421 176.300 0.106 0.000 0.976 405 D CA 0.968 55.066 54.000 0.165 0.000 0.884 405 D CB -0.026 40.825 40.800 0.086 0.000 0.915 405 D HN 0.583 nan 8.370 nan 0.000 0.526 406 Q N -0.276 119.579 119.800 0.092 0.000 2.330 406 Q HA 0.481 4.858 4.340 0.061 0.000 0.269 406 Q C -1.169 174.841 176.000 0.017 0.000 1.022 406 Q CA -0.875 54.883 55.803 -0.075 0.000 0.796 406 Q CB 2.057 30.759 28.738 -0.060 0.000 1.271 406 Q HN 0.126 nan 8.270 nan 0.000 0.450 407 Y N -1.296 118.965 120.300 -0.066 0.000 2.725 407 Y HA 0.494 5.081 4.550 0.061 0.000 0.333 407 Y C -1.428 174.336 175.900 -0.227 0.000 1.242 407 Y CA -1.362 56.669 58.100 -0.115 0.000 1.059 407 Y CB 1.326 39.774 38.460 -0.021 0.000 1.306 407 Y HN 0.347 nan 8.280 nan 0.000 0.454 408 Q N 2.394 122.070 119.800 -0.207 0.000 2.456 408 Q HA 0.575 4.951 4.340 0.061 0.000 0.252 408 Q C -1.308 174.461 176.000 -0.385 0.000 1.042 408 Q CA -0.446 55.163 55.803 -0.323 0.000 0.766 408 Q CB 1.934 30.456 28.738 -0.361 0.000 1.196 408 Q HN 0.736 nan 8.270 nan 0.000 0.504 409 M N 1.759 121.249 119.600 -0.184 0.000 2.433 409 M HA 0.555 5.071 4.480 0.061 0.000 0.290 409 M C -1.850 174.316 176.300 -0.223 0.000 1.173 409 M CA -0.891 54.316 55.300 -0.156 0.000 0.905 409 M CB 1.982 34.561 32.600 -0.034 0.000 1.692 409 M HN 0.297 nan 8.290 nan 0.000 0.462 410 V N 4.514 124.260 119.914 -0.281 0.000 2.459 410 V HA 0.649 4.805 4.120 0.061 0.000 0.295 410 V C -0.786 175.192 176.094 -0.192 0.000 1.029 410 V CA -0.656 61.437 62.300 -0.345 0.000 0.874 410 V CB 1.797 33.195 31.823 -0.707 0.000 0.985 410 V HN 0.696 nan 8.190 nan 0.000 0.438 411 V N 5.832 125.674 119.914 -0.120 0.000 2.555 411 V HA 0.600 4.756 4.120 0.061 0.000 0.302 411 V C -0.104 176.009 176.094 0.032 0.000 1.038 411 V CA -0.514 61.773 62.300 -0.021 0.000 0.887 411 V CB 1.828 33.668 31.823 0.028 0.000 0.991 411 V HN 0.863 nan 8.190 nan 0.000 0.434 412 M N 5.563 125.212 119.600 0.082 0.000 2.535 412 M HA 0.821 5.338 4.480 0.061 0.000 0.314 412 M C -2.214 174.187 176.300 0.169 0.000 1.153 412 M CA -0.479 54.920 55.300 0.165 0.000 0.924 412 M CB 2.143 34.869 32.600 0.210 0.000 1.710 412 M HN 0.418 nan 8.290 nan 0.000 0.451 413 V N 3.958 124.006 119.914 0.222 0.000 2.686 413 V HA 0.431 4.588 4.120 0.061 0.000 0.306 413 V C -1.056 175.230 176.094 0.321 0.000 1.065 413 V CA -0.683 61.739 62.300 0.204 0.000 0.894 413 V CB 1.896 33.796 31.823 0.128 0.000 1.004 413 V HN 0.951 nan 8.190 nan 0.000 0.424 414 H N 4.942 124.107 119.070 0.158 0.000 2.539 414 H HA 0.631 5.223 4.556 0.061 0.000 0.332 414 H C -1.615 173.777 175.328 0.106 0.000 1.031 414 H CA -0.842 55.303 56.048 0.162 0.000 1.206 414 H CB 1.932 31.743 29.762 0.083 0.000 1.446 414 H HN 0.534 nan 8.280 nan 0.000 0.496 415 L N 7.237 128.393 121.223 -0.112 0.000 2.296 415 L HA 0.331 4.708 4.340 0.061 0.000 0.286 415 L C -0.815 175.821 176.870 -0.390 0.000 1.023 415 L CA -0.527 54.173 54.840 -0.233 0.000 0.812 415 L CB 0.275 42.252 42.059 -0.137 0.000 1.223 415 L HN 0.736 nan 8.230 nan 0.000 0.421 416 C N 2.293 121.376 119.300 -0.361 0.000 2.455 416 C HA 0.983 5.480 4.460 0.061 0.000 0.320 416 C C -0.082 174.916 174.990 0.013 0.000 1.226 416 C CA -0.648 58.266 59.018 -0.172 0.000 1.569 416 C CB 0.678 28.328 27.740 -0.149 0.000 2.200 416 C HN 0.979 nan 8.230 nan 0.000 0.491 417 S N 0.537 116.268 115.700 0.052 0.000 2.567 417 S HA 0.583 5.089 4.470 0.061 0.000 0.270 417 S C 0.623 175.276 174.600 0.089 0.000 1.152 417 S CA 0.321 58.594 58.200 0.122 0.000 0.835 417 S CB 1.366 64.658 63.200 0.153 0.000 1.115 417 S HN 1.333 nan 8.310 nan 0.000 0.459 418 T N -0.011 114.622 114.554 0.131 0.000 3.160 418 T HA 0.262 4.649 4.350 0.061 0.000 0.257 418 T C 0.509 175.117 174.700 -0.153 0.000 1.147 418 T CA 0.532 62.686 62.100 0.090 0.000 1.064 418 T CB -0.288 68.739 68.868 0.265 0.000 0.949 418 T HN 0.421 nan 8.240 nan 0.000 0.526 419 K N 1.541 121.814 120.400 -0.212 0.000 2.723 419 K HA 0.322 4.679 4.320 0.061 0.000 0.229 419 K C -1.098 175.453 176.600 -0.082 0.000 1.022 419 K CA -0.672 55.423 56.287 -0.320 0.000 1.045 419 K CB 0.658 32.715 32.500 -0.739 0.000 1.227 419 K HN 0.123 nan 8.250 nan 0.000 0.516 420 I N 5.373 125.877 120.570 -0.110 0.000 2.471 420 I HA 0.158 4.365 4.170 0.061 0.000 0.286 420 I C -1.898 174.018 176.117 -0.335 0.000 1.079 420 I CA -2.047 59.098 61.300 -0.259 0.000 1.398 420 I CB 0.627 38.390 38.000 -0.394 0.000 1.403 420 I HN 0.385 nan 8.210 nan 0.000 0.530 421 P HA 0.309 nan 4.420 nan 0.000 0.292 421 P C -1.376 175.717 177.300 -0.345 0.000 1.326 421 P CA -0.244 62.726 63.100 -0.215 0.000 0.787 421 P CB 0.344 31.982 31.700 -0.102 0.000 0.903 422 Y N 1.443 121.726 120.300 -0.029 0.000 2.387 422 Y HA 0.279 4.865 4.550 0.060 0.000 0.330 422 Y C 2.019 177.915 175.900 -0.007 0.000 1.133 422 Y CA -0.356 57.728 58.100 -0.026 0.000 1.152 422 Y CB 1.567 40.005 38.460 -0.037 0.000 1.215 422 Y HN 0.252 nan 8.280 nan 0.000 0.466 423 K N 0.789 121.285 120.400 0.160 0.000 2.026 423 K HA 0.008 4.365 4.320 0.061 0.000 0.208 423 K C -0.302 176.357 176.600 0.098 0.000 1.048 423 K CA 1.264 57.608 56.287 0.096 0.000 0.929 423 K CB 0.012 32.557 32.500 0.075 0.000 0.713 423 K HN 0.533 nan 8.250 nan 0.000 0.439 424 S N -0.684 115.084 115.700 0.113 0.000 2.543 424 S HA 0.424 4.931 4.470 0.061 0.000 0.271 424 S C -1.177 173.478 174.600 0.092 0.000 1.148 424 S CA -1.058 57.196 58.200 0.091 0.000 0.914 424 S CB 2.055 65.297 63.200 0.070 0.000 1.096 424 S HN 0.308 nan 8.310 nan 0.000 0.471 425 A N 1.176 124.057 122.820 0.102 0.000 2.548 425 A HA 0.532 4.889 4.320 0.061 0.000 0.247 425 A C 1.511 179.189 177.584 0.157 0.000 1.067 425 A CA 0.718 52.835 52.037 0.135 0.000 0.757 425 A CB -1.095 18.004 19.000 0.165 0.000 0.996 425 A HN 2.210 nan 8.150 nan 0.000 0.504 426 G N 1.899 110.842 108.800 0.237 0.000 2.195 426 G HA2 -0.204 3.793 3.960 0.061 0.000 0.246 426 G HA3 -0.204 3.793 3.960 0.061 0.000 0.246 426 G C 0.220 175.188 174.900 0.114 0.000 0.984 426 G CA 0.629 45.853 45.100 0.208 0.000 0.633 426 G HN 0.818 nan 8.290 nan 0.000 0.525 427 K N 0.275 120.721 120.400 0.077 0.000 2.203 427 K HA 0.489 4.846 4.320 0.061 0.000 0.251 427 K C -0.110 176.516 176.600 0.044 0.000 0.944 427 K CA -0.665 55.655 56.287 0.054 0.000 0.829 427 K CB 1.519 34.050 32.500 0.052 0.000 1.125 427 K HN 0.229 nan 8.250 nan 0.000 0.430 428 E N 1.235 121.486 120.200 0.085 0.000 2.411 428 E HA 0.059 4.445 4.350 0.061 0.000 0.228 428 E C -0.852 175.854 176.600 0.177 0.000 1.169 428 E CA -0.268 56.194 56.400 0.103 0.000 1.421 428 E CB 0.476 30.271 29.700 0.159 0.000 1.333 428 E HN 0.422 nan 8.360 nan 0.000 0.434 429 S N 0.181 116.005 115.700 0.206 0.000 2.502 429 S HA 0.493 5.000 4.470 0.061 0.000 0.304 429 S C 0.038 174.753 174.600 0.192 0.000 1.097 429 S CA -0.845 57.453 58.200 0.164 0.000 1.045 429 S CB 1.514 64.767 63.200 0.089 0.000 1.019 429 S HN 0.121 nan 8.310 nan 0.000 0.481 430 I N 2.493 123.107 120.570 0.074 0.000 2.529 430 I HA 0.388 4.594 4.170 0.061 0.000 0.284 430 I C 0.962 177.041 176.117 -0.063 0.000 1.082 430 I CA -0.501 60.744 61.300 -0.092 0.000 1.406 430 I CB 0.816 38.721 38.000 -0.157 0.000 1.405 430 I HN 0.872 nan 8.210 nan 0.000 0.548 431 A N 5.228 127.986 122.820 -0.103 0.000 2.386 431 A HA 0.175 4.531 4.320 0.061 0.000 0.248 431 A C 0.356 177.887 177.584 -0.089 0.000 1.082 431 A CA -0.362 51.637 52.037 -0.063 0.000 0.789 431 A CB 0.048 19.016 19.000 -0.054 0.000 1.025 431 A HN 0.795 nan 8.150 nan 0.000 0.490 432 E N 1.116 121.286 120.200 -0.051 0.000 2.346 432 E HA 0.217 4.603 4.350 0.061 0.000 0.317 432 E C -0.815 175.741 176.600 -0.072 0.000 1.404 432 E CA -0.253 56.115 56.400 -0.054 0.000 1.534 432 E CB -0.001 29.689 29.700 -0.016 0.000 1.309 432 E HN 0.388 nan 8.360 nan 0.000 0.499 433 V N 2.270 122.105 119.914 -0.132 0.000 2.521 433 V HA -0.080 4.076 4.120 0.061 0.000 0.286 433 V C 1.722 177.732 176.094 -0.141 0.000 1.034 433 V CA 0.319 62.533 62.300 -0.143 0.000 1.045 433 V CB 1.169 32.835 31.823 -0.262 0.000 0.974 433 V HN 0.589 nan 8.190 nan 0.000 0.480 434 E N 3.261 123.420 120.200 -0.068 0.000 2.070 434 E HA -0.268 4.119 4.350 0.061 0.000 0.197 434 E C 1.202 177.774 176.600 -0.046 0.000 1.004 434 E CA 2.048 58.424 56.400 -0.040 0.000 0.805 434 E CB 0.115 29.813 29.700 -0.003 0.000 0.744 434 E HN 0.844 nan 8.360 nan 0.000 0.451 435 D N 0.042 120.416 120.400 -0.043 0.000 2.178 435 D HA -0.090 4.587 4.640 0.061 0.000 0.202 435 D C 1.984 178.266 176.300 -0.031 0.000 0.974 435 D CA 0.787 54.799 54.000 0.019 0.000 0.841 435 D CB -0.034 40.833 40.800 0.111 0.000 0.953 435 D HN 0.341 nan 8.370 nan 0.000 0.478 436 I N 0.598 120.981 120.570 -0.310 0.000 2.333 436 I HA -0.153 4.054 4.170 0.061 0.000 0.246 436 I C 2.420 178.418 176.117 -0.198 0.000 1.106 436 I CA 0.692 61.700 61.300 -0.487 0.000 1.411 436 I CB -0.063 37.437 38.000 -0.833 0.000 1.082 436 I HN -0.051 nan 8.210 nan 0.000 0.420 437 E N 1.682 121.792 120.200 -0.149 0.000 2.085 437 E HA -0.322 4.064 4.350 0.061 0.000 0.194 437 E C 2.215 178.794 176.600 -0.035 0.000 0.994 437 E CA 1.580 57.934 56.400 -0.077 0.000 0.801 437 E CB -0.002 29.662 29.700 -0.060 0.000 0.743 437 E HN 0.292 nan 8.360 nan 0.000 0.453 438 K N 0.441 120.830 120.400 -0.017 0.000 2.044 438 K HA -0.267 4.089 4.320 0.061 0.000 0.210 438 K C 2.172 178.786 176.600 0.024 0.000 1.049 438 K CA 1.929 58.220 56.287 0.007 0.000 0.927 438 K CB -0.119 32.394 32.500 0.021 0.000 0.713 438 K HN -0.014 nan 8.250 nan 0.000 0.443 439 E N 0.803 121.043 120.200 0.067 0.000 2.106 439 E HA -0.118 4.269 4.350 0.061 0.000 0.192 439 E C 1.805 178.440 176.600 0.058 0.000 0.984 439 E CA 1.223 57.681 56.400 0.096 0.000 0.806 439 E CB -0.110 29.743 29.700 0.254 0.000 0.750 439 E HN 0.416 nan 8.360 nan 0.000 0.458 440 I N 0.409 120.999 120.570 0.033 0.000 2.226 440 I HA -0.261 3.946 4.170 0.061 0.000 0.245 440 I C 2.526 178.638 176.117 -0.008 0.000 1.100 440 I CA 1.329 62.636 61.300 0.011 0.000 1.374 440 I CB -0.279 37.715 38.000 -0.011 0.000 1.057 440 I HN 0.124 nan 8.210 nan 0.000 0.413 441 K N 1.017 121.405 120.400 -0.020 0.000 2.026 441 K HA -0.204 4.153 4.320 0.061 0.000 0.208 441 K C 1.948 178.521 176.600 -0.045 0.000 1.048 441 K CA 1.634 57.895 56.287 -0.043 0.000 0.929 441 K CB -0.035 32.440 32.500 -0.041 0.000 0.713 441 K HN 0.230 nan 8.250 nan 0.000 0.439 442 N N 0.843 119.531 118.700 -0.021 0.000 2.104 442 N HA -0.170 4.606 4.740 0.061 0.000 0.190 442 N C 1.665 177.161 175.510 -0.023 0.000 1.024 442 N CA 1.467 54.507 53.050 -0.018 0.000 0.853 442 N CB -0.431 38.054 38.487 -0.004 0.000 1.008 442 N HN 0.339 nan 8.380 nan 0.000 0.424 443 A N 1.028 123.841 122.820 -0.012 0.000 1.873 443 A HA -0.077 4.280 4.320 0.061 0.000 0.215 443 A C 2.251 179.819 177.584 -0.027 0.000 1.186 443 A CA 0.993 53.026 52.037 -0.007 0.000 0.616 443 A CB -0.832 18.177 19.000 0.016 0.000 0.823 443 A HN 0.235 nan 8.150 nan 0.000 0.442 444 L N -0.400 120.797 121.223 -0.044 0.000 2.042 444 L HA -0.177 4.200 4.340 0.061 0.000 0.210 444 L C 2.509 179.268 176.870 -0.186 0.000 1.076 444 L CA 2.256 57.049 54.840 -0.078 0.000 0.749 444 L CB -0.506 41.498 42.059 -0.092 0.000 0.893 444 L HN 0.457 nan 8.230 nan 0.000 0.432 445 M N -1.036 118.441 119.600 -0.205 0.000 2.117 445 M HA -0.241 4.275 4.480 0.061 0.000 0.262 445 M C 2.243 178.449 176.300 -0.158 0.000 1.065 445 M CA 1.963 57.105 55.300 -0.262 0.000 1.114 445 M CB -0.492 32.050 32.600 -0.096 0.000 1.361 445 M HN 0.353 nan 8.290 nan 0.000 0.408 446 E N 0.249 120.408 120.200 -0.068 0.000 2.049 446 E HA -0.224 4.163 4.350 0.061 0.000 0.198 446 E C 1.905 178.498 176.600 -0.012 0.000 1.007 446 E CA 2.217 58.605 56.400 -0.021 0.000 0.809 446 E CB -0.061 29.636 29.700 -0.006 0.000 0.749 446 E HN 0.481 nan 8.360 nan 0.000 0.450 447 V N -1.190 118.715 119.914 -0.016 0.000 2.407 447 V HA -0.148 4.008 4.120 0.061 0.000 0.248 447 V C 2.245 178.361 176.094 0.036 0.000 1.055 447 V CA 1.758 64.076 62.300 0.029 0.000 1.049 447 V CB -1.013 30.838 31.823 0.046 0.000 0.662 447 V HN 0.320 nan 8.190 nan 0.000 0.455 448 A N 0.664 123.424 122.820 -0.101 0.000 1.972 448 A HA -0.144 4.212 4.320 0.061 0.000 0.219 448 A C 2.407 179.954 177.584 -0.061 0.000 1.169 448 A CA 1.822 53.736 52.037 -0.205 0.000 0.635 448 A CB -0.602 17.823 19.000 -0.958 0.000 0.810 448 A HN 0.594 nan 8.150 nan 0.000 0.446 449 R N -0.219 120.283 120.500 0.003 0.000 2.120 449 R HA -0.110 4.267 4.340 0.061 0.000 0.234 449 R C 2.050 178.423 176.300 0.120 0.000 1.123 449 R CA 1.557 57.754 56.100 0.162 0.000 0.975 449 R CB -0.251 30.132 30.300 0.138 0.000 0.866 449 R HN 0.527 nan 8.270 nan 0.000 0.446 450 K N 0.457 120.931 120.400 0.123 0.000 2.097 450 K HA -0.121 4.235 4.320 0.061 0.000 0.205 450 K C 2.054 178.744 176.600 0.150 0.000 1.050 450 K CA 0.867 57.263 56.287 0.182 0.000 0.938 450 K CB -0.173 32.478 32.500 0.251 0.000 0.718 450 K HN 0.037 nan 8.250 nan 0.000 0.442 451 L N 2.038 123.349 121.223 0.146 0.000 2.046 451 L HA -0.161 4.215 4.340 0.061 0.000 0.208 451 L C 2.272 179.066 176.870 -0.127 0.000 1.077 451 L CA 1.779 56.591 54.840 -0.048 0.000 0.747 451 L CB -0.309 41.797 42.059 0.077 0.000 0.896 451 L HN 0.015 nan 8.230 nan 0.000 0.432 452 K N -0.905 119.507 120.400 0.020 0.000 2.032 452 K HA -0.290 4.066 4.320 0.061 0.000 0.209 452 K C 2.251 178.808 176.600 -0.072 0.000 1.048 452 K CA 1.845 58.138 56.287 0.010 0.000 0.927 452 K CB -0.192 32.387 32.500 0.133 0.000 0.712 452 K HN 0.378 nan 8.250 nan 0.000 0.441 453 Q N 0.094 119.868 119.800 -0.042 0.000 2.061 453 Q HA -0.240 4.137 4.340 0.061 0.000 0.204 453 Q C 1.922 177.844 176.000 -0.131 0.000 0.984 453 Q CA 2.051 57.819 55.803 -0.058 0.000 0.846 453 Q CB -0.668 28.071 28.738 0.003 0.000 0.902 453 Q HN 0.528 nan 8.270 nan 0.000 0.421 454 Y N 0.005 120.086 120.300 -0.367 0.000 2.128 454 Y HA -0.172 4.415 4.550 0.062 0.000 0.284 454 Y C 1.636 177.303 175.900 -0.388 0.000 1.154 454 Y CA 1.850 59.637 58.100 -0.521 0.000 1.149 454 Y CB -0.279 37.394 38.460 -1.312 0.000 0.976 454 Y HN 0.174 nan 8.280 nan 0.000 0.505 455 L N -0.702 120.179 121.223 -0.570 0.000 2.156 455 L HA -0.155 4.222 4.340 0.061 0.000 0.208 455 L C 2.818 179.459 176.870 -0.383 0.000 1.095 455 L CA 1.430 55.929 54.840 -0.569 0.000 0.770 455 L CB -0.750 41.075 42.059 -0.389 0.000 0.914 455 L HN 0.294 nan 8.230 nan 0.000 0.439 456 S N -0.092 115.445 115.700 -0.271 0.000 2.371 456 S HA -0.175 4.332 4.470 0.061 0.000 0.224 456 S C 1.812 176.302 174.600 -0.184 0.000 1.029 456 S CA 1.254 59.345 58.200 -0.182 0.000 0.978 456 S CB -0.031 63.093 63.200 -0.126 0.000 0.833 456 S HN 0.438 nan 8.310 nan 0.000 0.466 457 E N 0.838 120.909 120.200 -0.214 0.000 2.072 457 E HA -0.136 4.250 4.350 0.061 0.000 0.191 457 E C 2.198 178.668 176.600 -0.217 0.000 0.985 457 E CA 1.043 57.336 56.400 -0.178 0.000 0.801 457 E CB -0.164 29.454 29.700 -0.136 0.000 0.750 457 E HN 0.523 nan 8.360 nan 0.000 0.452 458 K N 1.189 121.362 120.400 -0.378 0.000 2.032 458 K HA -0.190 4.167 4.320 0.061 0.000 0.209 458 K C 2.163 178.641 176.600 -0.204 0.000 1.048 458 K CA 1.310 57.390 56.287 -0.345 0.000 0.927 458 K CB 0.061 32.215 32.500 -0.577 0.000 0.712 458 K HN -0.030 nan 8.250 nan 0.000 0.441 459 R N 0.451 120.831 120.500 -0.199 0.000 2.075 459 R HA -0.106 4.271 4.340 0.061 0.000 0.232 459 R C 2.482 178.728 176.300 -0.089 0.000 1.126 459 R CA 1.393 57.419 56.100 -0.123 0.000 0.963 459 R CB -0.204 30.027 30.300 -0.115 0.000 0.858 459 R HN 0.200 nan 8.270 nan 0.000 0.435 460 K N 0.929 121.273 120.400 -0.093 0.000 2.063 460 K HA -0.232 4.125 4.320 0.061 0.000 0.208 460 K C 2.002 178.569 176.600 -0.055 0.000 1.048 460 K CA 1.742 57.989 56.287 -0.067 0.000 0.928 460 K CB 0.042 32.504 32.500 -0.065 0.000 0.713 460 K HN -0.072 nan 8.250 nan 0.000 0.442 461 E N 1.035 121.197 120.200 -0.064 0.000 2.077 461 E HA -0.201 4.186 4.350 0.061 0.000 0.193 461 E C 1.912 178.491 176.600 -0.035 0.000 0.989 461 E CA 1.689 58.062 56.400 -0.044 0.000 0.800 461 E CB -0.021 29.653 29.700 -0.044 0.000 0.746 461 E HN 0.378 nan 8.360 nan 0.000 0.452 462 Q N -0.041 119.734 119.800 -0.042 0.000 2.084 462 Q HA -0.184 4.193 4.340 0.061 0.000 0.202 462 Q C 2.235 178.222 176.000 -0.022 0.000 0.978 462 Q CA 1.576 57.363 55.803 -0.027 0.000 0.844 462 Q CB -0.226 28.495 28.738 -0.028 0.000 0.898 462 Q HN 0.424 nan 8.270 nan 0.000 0.426 463 E N 0.677 120.860 120.200 -0.029 0.000 2.085 463 E HA -0.230 4.157 4.350 0.061 0.000 0.194 463 E C 1.924 178.513 176.600 -0.019 0.000 0.994 463 E CA 1.067 57.453 56.400 -0.024 0.000 0.801 463 E CB -0.088 29.595 29.700 -0.029 0.000 0.743 463 E HN 0.356 nan 8.360 nan 0.000 0.453 464 A N 1.274 124.082 122.820 -0.021 0.000 1.877 464 A HA -0.206 4.150 4.320 0.061 0.000 0.216 464 A C 2.061 179.638 177.584 -0.011 0.000 1.186 464 A CA 1.706 53.734 52.037 -0.016 0.000 0.620 464 A CB -0.381 18.610 19.000 -0.017 0.000 0.822 464 A HN 0.156 nan 8.150 nan 0.000 0.443 465 K N -0.445 119.949 120.400 -0.010 0.000 2.057 465 K HA -0.159 4.198 4.320 0.061 0.000 0.207 465 K C 2.222 178.819 176.600 -0.005 0.000 1.049 465 K CA 1.579 57.863 56.287 -0.006 0.000 0.931 465 K CB -0.181 32.317 32.500 -0.004 0.000 0.714 465 K HN 0.477 nan 8.250 nan 0.000 0.440 466 K N 1.452 121.848 120.400 -0.006 0.000 2.057 466 K HA -0.159 4.198 4.320 0.061 0.000 0.207 466 K C 1.723 178.320 176.600 -0.005 0.000 1.049 466 K CA 1.532 57.816 56.287 -0.005 0.000 0.931 466 K CB 0.159 32.655 32.500 -0.006 0.000 0.714 466 K HN 0.006 nan 8.250 nan 0.000 0.440 467 K N -0.398 119.998 120.400 -0.007 0.000 2.323 467 K HA 0.096 4.453 4.320 0.061 0.000 0.197 467 K C 1.653 178.249 176.600 -0.006 0.000 1.043 467 K CA 0.384 56.667 56.287 -0.007 0.000 0.997 467 K CB 0.453 32.948 32.500 -0.009 0.000 0.807 467 K HN 0.136 nan 8.250 nan 0.000 0.497 468 L N 0.196 121.416 121.223 -0.005 0.000 2.717 468 L HA 0.239 4.616 4.340 0.061 0.000 0.239 468 L C 0.378 177.246 176.870 -0.003 0.000 1.086 468 L CA -0.090 54.747 54.840 -0.004 0.000 0.897 468 L CB 0.434 42.490 42.059 -0.005 0.000 1.214 468 L HN -0.014 nan 8.230 nan 0.000 0.508 469 L N 0.356 121.577 121.223 -0.002 0.000 2.325 469 L HA 0.536 4.913 4.340 0.061 0.000 0.279 469 L C 0.671 177.541 176.870 0.000 0.000 1.054 469 L CA -0.565 54.275 54.840 -0.000 0.000 0.804 469 L CB 1.558 43.617 42.059 0.000 0.000 1.200 469 L HN 0.011 nan 8.230 nan 0.000 0.436 470 A N 0.000 122.820 122.820 0.001 0.000 2.254 470 A HA 0.000 4.357 4.320 0.061 0.000 0.244 470 A CA 0.000 52.038 52.037 0.001 0.000 0.836 470 A CB 0.000 19.001 19.000 0.002 0.000 0.831 470 A HN 0.000 nan 8.150 nan 0.000 0.486