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 2cts_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASSTNLKDIL ADLIPKEQAR IKTFRQQHGN TAVGQITVDM MYGGMRGMKG DATA SEQUENCE LVYETSVLDP DEGIRFRGYS IPECQKMLPK AKGGEEPLPE GLFWLLVTGQ DATA SEQUENCE IPTEEQVSWL SKEWAKRAAL PSHVVTMLDN FPTNLHPMSQ LSAAITALNS DATA SEQUENCE ESNFARAYAE GIHRTKYWEL IYEDCMDLIA KLPCVAAKIY RNLYREGSSI DATA SEQUENCE GAIDSKLDWS HNFTNMLGYT DAQFTELMRL YLTIHSDHEG GNVSAHTSHL DATA SEQUENCE VGSALSDPYL SFAAAMNGLA GPLHGLANQE VLVWLTQLQK EVGKDVSDEK DATA SEQUENCE LRDYIWNTLN SGRVVPGYGH AVLRKTDPRY TCQREFALKH LPHDPMFKLV DATA SEQUENCE AQLYKIVPNV LLEQGKAKNP WPNVDAHSGV LLQYYGMTEM NYYTVLFGVS DATA SEQUENCE RALGVLAQLI WSRALGFPLE RPKSMSTDGL IKLVDSK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.577 177.584 -0.011 0.000 1.274 1 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 1 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 2 S N -1.341 114.353 115.700 -0.009 0.000 3.307 2 S HA -0.028 4.425 4.470 -0.029 0.000 0.634 2 S C 0.838 175.427 174.600 -0.018 0.000 2.711 2 S CA 1.526 59.720 58.200 -0.011 0.000 2.940 2 S CB -1.410 61.781 63.200 -0.014 0.000 0.331 2 S HN 2.627 nan 8.310 nan 0.000 1.766 3 S N -1.320 114.364 115.700 -0.027 0.000 3.379 3 S HA 0.761 5.213 4.470 -0.029 0.000 0.273 3 S C -0.704 173.840 174.600 -0.093 0.000 1.027 3 S CA 0.309 58.484 58.200 -0.041 0.000 1.098 3 S CB 1.313 64.504 63.200 -0.014 0.000 1.317 3 S HN 1.020 nan 8.310 nan 0.000 0.715 4 T N 2.333 116.795 114.554 -0.154 0.000 2.909 4 T HA 0.546 4.879 4.350 -0.029 0.000 0.286 4 T C -0.607 173.686 174.700 -0.678 0.000 1.002 4 T CA -0.472 61.430 62.100 -0.329 0.000 1.074 4 T CB 0.303 68.994 68.868 -0.295 0.000 0.984 4 T HN 0.596 nan 8.240 nan 0.000 0.495 5 N N 1.929 120.204 118.700 -0.708 0.000 3.466 5 N HA 0.033 4.755 4.740 -0.029 0.000 0.217 5 N C 0.364 175.584 175.510 -0.484 0.000 1.265 5 N CA -0.287 52.269 53.050 -0.823 0.000 0.887 5 N CB 0.546 38.832 38.487 -0.335 0.000 1.626 5 N HN 0.387 nan 8.380 nan 0.000 0.700 6 L N 4.128 125.021 121.223 -0.549 0.000 2.081 6 L HA -0.100 4.222 4.340 -0.029 0.000 0.212 6 L C 2.194 178.889 176.870 -0.291 0.000 1.080 6 L CA 1.959 56.568 54.840 -0.386 0.000 0.754 6 L CB -0.276 41.656 42.059 -0.213 0.000 0.893 6 L HN 0.615 nan 8.230 nan 0.000 0.433 7 K N -1.090 119.159 120.400 -0.252 0.000 2.360 7 K HA -0.165 4.138 4.320 -0.029 0.000 0.201 7 K C 1.312 177.824 176.600 -0.148 0.000 1.046 7 K CA 1.356 57.381 56.287 -0.437 0.000 0.945 7 K CB 0.018 32.243 32.500 -0.459 0.000 0.750 7 K HN 0.425 nan 8.250 nan 0.000 0.464 8 D N 0.283 120.604 120.400 -0.131 0.000 2.216 8 D HA -0.022 4.600 4.640 -0.029 0.000 0.208 8 D C 1.801 178.051 176.300 -0.083 0.000 0.960 8 D CA 0.671 54.627 54.000 -0.073 0.000 0.861 8 D CB 0.062 40.818 40.800 -0.074 0.000 0.985 8 D HN 0.196 nan 8.370 nan 0.000 0.493 9 I N 0.733 121.232 120.570 -0.120 0.000 2.226 9 I HA -0.232 3.920 4.170 -0.029 0.000 0.245 9 I C 2.342 178.358 176.117 -0.168 0.000 1.100 9 I CA 0.689 61.921 61.300 -0.113 0.000 1.374 9 I CB -0.099 37.840 38.000 -0.102 0.000 1.057 9 I HN -0.033 nan 8.210 nan 0.000 0.413 10 L N 0.524 121.590 121.223 -0.262 0.000 2.012 10 L HA -0.254 4.069 4.340 -0.029 0.000 0.210 10 L C 2.783 179.388 176.870 -0.442 0.000 1.073 10 L CA 1.561 56.140 54.840 -0.436 0.000 0.748 10 L CB -0.686 41.020 42.059 -0.587 0.000 0.891 10 L HN 0.261 nan 8.230 nan 0.000 0.431 11 A N -0.776 121.948 122.820 -0.160 0.000 2.019 11 A HA -0.259 4.044 4.320 -0.029 0.000 0.219 11 A C 1.990 179.523 177.584 -0.085 0.000 1.164 11 A CA 2.005 54.033 52.037 -0.016 0.000 0.644 11 A CB -0.438 18.639 19.000 0.129 0.000 0.805 11 A HN 0.476 nan 8.150 nan 0.000 0.449 12 D N -0.582 119.762 120.400 -0.094 0.000 2.216 12 D HA -0.009 4.613 4.640 -0.029 0.000 0.208 12 D C 1.829 178.091 176.300 -0.063 0.000 0.960 12 D CA 0.655 54.619 54.000 -0.060 0.000 0.861 12 D CB -0.196 40.581 40.800 -0.039 0.000 0.985 12 D HN 0.363 nan 8.370 nan 0.000 0.493 13 L N 0.251 121.427 121.223 -0.079 0.000 1.988 13 L HA -0.098 4.224 4.340 -0.029 0.000 0.207 13 L C 2.633 179.516 176.870 0.022 0.000 1.071 13 L CA 0.830 55.669 54.840 -0.002 0.000 0.744 13 L CB -0.270 41.827 42.059 0.063 0.000 0.893 13 L HN 0.041 nan 8.230 nan 0.000 0.433 14 I N -0.160 120.337 120.570 -0.121 0.000 2.143 14 I HA -0.302 3.850 4.170 -0.029 0.000 0.245 14 I C -0.570 175.504 176.117 -0.072 0.000 1.068 14 I CA 1.726 62.923 61.300 -0.172 0.000 1.326 14 I CB -1.589 36.026 38.000 -0.643 0.000 1.028 14 I HN 0.298 nan 8.210 nan 0.000 0.412 15 P HA -0.134 nan 4.420 nan 0.000 0.219 15 P C 1.280 178.574 177.300 -0.010 0.000 1.150 15 P CA 1.489 64.569 63.100 -0.034 0.000 0.814 15 P CB -0.085 31.599 31.700 -0.026 0.000 0.787 16 K N -0.089 120.306 120.400 -0.008 0.000 2.057 16 K HA -0.175 4.127 4.320 -0.029 0.000 0.207 16 K C 2.184 178.784 176.600 -0.000 0.000 1.049 16 K CA 1.388 57.673 56.287 -0.004 0.000 0.931 16 K CB -0.278 32.217 32.500 -0.009 0.000 0.714 16 K HN 0.065 nan 8.250 nan 0.000 0.440 17 E N 1.437 121.645 120.200 0.013 0.000 2.107 17 E HA -0.132 4.200 4.350 -0.029 0.000 0.191 17 E C 1.798 178.415 176.600 0.029 0.000 0.982 17 E CA 1.209 57.611 56.400 0.003 0.000 0.809 17 E CB 0.097 29.801 29.700 0.006 0.000 0.756 17 E HN 0.203 nan 8.360 nan 0.000 0.459 18 Q N -0.776 119.044 119.800 0.033 0.000 2.291 18 Q HA -0.087 4.236 4.340 -0.029 0.000 0.206 18 Q C 1.749 177.775 176.000 0.043 0.000 0.976 18 Q CA 1.186 57.010 55.803 0.035 0.000 0.875 18 Q CB 0.003 28.748 28.738 0.011 0.000 0.927 18 Q HN 0.383 nan 8.270 nan 0.000 0.450 19 A N 0.390 123.229 122.820 0.032 0.000 1.924 19 A HA -0.040 4.263 4.320 -0.029 0.000 0.211 19 A C 1.907 179.520 177.584 0.048 0.000 1.198 19 A CA 0.448 52.505 52.037 0.034 0.000 0.657 19 A CB -0.249 18.763 19.000 0.019 0.000 0.852 19 A HN 0.149 nan 8.150 nan 0.000 0.454 20 R N 0.083 120.606 120.500 0.038 0.000 2.112 20 R HA -0.157 4.165 4.340 -0.029 0.000 0.242 20 R C 1.852 178.214 176.300 0.103 0.000 1.137 20 R CA 2.209 58.334 56.100 0.040 0.000 0.944 20 R CB -0.453 29.844 30.300 -0.005 0.000 0.857 20 R HN 0.557 nan 8.270 nan 0.000 0.435 21 I N 1.121 121.764 120.570 0.121 0.000 2.315 21 I HA -0.281 3.872 4.170 -0.029 0.000 0.248 21 I C 2.299 178.534 176.117 0.197 0.000 1.117 21 I CA 1.582 63.011 61.300 0.214 0.000 1.404 21 I CB -0.307 37.816 38.000 0.205 0.000 1.071 21 I HN 0.306 nan 8.210 nan 0.000 0.419 22 K N 0.593 121.069 120.400 0.126 0.000 2.103 22 K HA -0.066 4.237 4.320 -0.029 0.000 0.204 22 K C 1.841 178.487 176.600 0.077 0.000 1.052 22 K CA 1.600 57.941 56.287 0.089 0.000 0.945 22 K CB -0.715 31.824 32.500 0.064 0.000 0.722 22 K HN 0.073 nan 8.250 nan 0.000 0.443 23 T N 1.211 115.819 114.554 0.090 0.000 2.708 23 T HA -0.160 4.172 4.350 -0.029 0.000 0.266 23 T C 1.373 176.150 174.700 0.129 0.000 1.037 23 T CA 1.509 63.659 62.100 0.085 0.000 1.146 23 T CB -0.485 68.433 68.868 0.082 0.000 0.865 23 T HN 0.361 nan 8.240 nan 0.000 0.435 24 F N 1.765 121.729 119.950 0.023 0.000 2.126 24 F HA -0.162 4.346 4.527 -0.031 0.000 0.299 24 F C 2.589 178.426 175.800 0.062 0.000 1.096 24 F CA 1.216 59.245 58.000 0.048 0.000 1.255 24 F CB 0.046 39.078 39.000 0.053 0.000 0.997 24 F HN -0.043 nan 8.300 nan 0.000 0.479 25 R N -0.301 120.159 120.500 -0.067 0.000 2.161 25 R HA -0.094 4.229 4.340 -0.029 0.000 0.213 25 R C 2.103 178.334 176.300 -0.114 0.000 1.055 25 R CA 0.883 56.869 56.100 -0.191 0.000 0.996 25 R CB -0.338 29.920 30.300 -0.070 0.000 0.901 25 R HN 0.415 nan 8.270 nan 0.000 0.456 26 Q N 0.212 119.981 119.800 -0.051 0.000 2.488 26 Q HA -0.135 4.188 4.340 -0.029 0.000 0.211 26 Q C 1.829 177.786 176.000 -0.071 0.000 0.967 26 Q CA 0.985 56.762 55.803 -0.043 0.000 0.926 26 Q CB 0.408 29.137 28.738 -0.015 0.000 0.992 26 Q HN 0.320 nan 8.270 nan 0.000 0.506 27 Q N -1.800 117.934 119.800 -0.110 0.000 2.586 27 Q HA -0.033 4.290 4.340 -0.029 0.000 0.243 27 Q C 0.689 176.521 176.000 -0.280 0.000 0.846 27 Q CA 0.140 55.826 55.803 -0.195 0.000 0.959 27 Q CB 0.550 29.182 28.738 -0.177 0.000 1.227 27 Q HN 0.373 nan 8.270 nan 0.000 0.611 28 H N -0.140 118.817 119.070 -0.189 0.000 2.672 28 H HA 0.327 4.865 4.556 -0.029 0.000 0.277 28 H C 1.406 176.537 175.328 -0.328 0.000 1.074 28 H CA 0.564 56.456 56.048 -0.261 0.000 1.173 28 H CB 0.917 30.495 29.762 -0.307 0.000 1.558 28 H HN 0.456 nan 8.280 nan 0.000 0.539 29 G N 0.414 109.115 108.800 -0.165 0.000 2.470 29 G HA2 -0.297 3.645 3.960 -0.029 0.000 0.220 29 G HA3 -0.297 3.645 3.960 -0.029 0.000 0.220 29 G C 1.565 176.416 174.900 -0.081 0.000 1.121 29 G CA 0.691 45.699 45.100 -0.153 0.000 0.766 29 G HN 0.463 nan 8.290 nan 0.000 0.553 30 N N -0.250 118.429 118.700 -0.036 0.000 2.331 30 N HA -0.064 4.659 4.740 -0.029 0.000 0.180 30 N C 0.151 175.652 175.510 -0.014 0.000 1.019 30 N CA 0.314 53.354 53.050 -0.016 0.000 0.881 30 N CB -0.052 38.436 38.487 0.001 0.000 0.972 30 N HN 0.091 nan 8.380 nan 0.000 0.435 31 T N 1.646 116.195 114.554 -0.009 0.000 2.792 31 T HA 0.118 4.451 4.350 -0.029 0.000 0.286 31 T C 0.039 174.711 174.700 -0.046 0.000 0.970 31 T CA -0.204 61.879 62.100 -0.028 0.000 1.187 31 T CB 0.802 69.616 68.868 -0.089 0.000 0.915 31 T HN 0.268 nan 8.240 nan 0.000 0.529 32 A N 3.959 126.760 122.820 -0.033 0.000 2.526 32 A HA 0.191 4.494 4.320 -0.029 0.000 0.267 32 A C 1.364 178.925 177.584 -0.040 0.000 1.095 32 A CA -0.368 51.650 52.037 -0.031 0.000 0.775 32 A CB -0.037 18.950 19.000 -0.022 0.000 1.036 32 A HN 0.795 nan 8.150 nan 0.000 0.510 33 V N 2.768 122.658 119.914 -0.040 0.000 3.506 33 V HA 0.404 4.507 4.120 -0.029 0.000 0.263 33 V C 1.244 177.319 176.094 -0.032 0.000 1.203 33 V CA 1.616 63.893 62.300 -0.039 0.000 1.133 33 V CB -0.282 31.520 31.823 -0.037 0.000 0.802 33 V HN 1.350 nan 8.190 nan 0.000 0.459 34 G N -0.942 107.842 108.800 -0.028 0.000 2.316 34 G HA2 0.396 4.339 3.960 -0.029 0.000 0.296 34 G HA3 0.396 4.339 3.960 -0.029 0.000 0.296 34 G C -1.705 173.184 174.900 -0.019 0.000 1.399 34 G CA -0.695 44.391 45.100 -0.023 0.000 0.833 34 G HN 0.099 nan 8.290 nan 0.000 0.565 35 Q N -0.842 118.949 119.800 -0.015 0.000 2.351 35 Q HA 0.680 5.002 4.340 -0.029 0.000 0.273 35 Q C -0.556 175.439 176.000 -0.008 0.000 1.077 35 Q CA -0.888 54.909 55.803 -0.010 0.000 0.843 35 Q CB 2.939 31.673 28.738 -0.006 0.000 1.367 35 Q HN 0.487 nan 8.270 nan 0.000 0.449 36 I N 1.823 122.390 120.570 -0.006 0.000 2.339 36 I HA 0.293 4.445 4.170 -0.029 0.000 0.290 36 I C 0.216 176.337 176.117 0.007 0.000 0.994 36 I CA -0.534 60.764 61.300 -0.002 0.000 1.191 36 I CB 1.431 39.427 38.000 -0.007 0.000 1.343 36 I HN 0.677 nan 8.210 nan 0.000 0.458 37 T N 1.949 116.511 114.554 0.014 0.000 2.936 37 T HA 0.344 4.677 4.350 -0.029 0.000 0.282 37 T C 0.966 175.695 174.700 0.048 0.000 1.003 37 T CA -0.736 61.381 62.100 0.028 0.000 1.005 37 T CB 2.276 71.162 68.868 0.029 0.000 1.097 37 T HN 0.222 nan 8.240 nan 0.000 0.532 38 V N 0.778 120.738 119.914 0.076 0.000 2.591 38 V HA -0.076 4.027 4.120 -0.029 0.000 0.249 38 V C 2.266 178.510 176.094 0.249 0.000 1.053 38 V CA 1.561 63.948 62.300 0.146 0.000 1.068 38 V CB -0.705 31.216 31.823 0.162 0.000 0.689 38 V HN 0.857 nan 8.190 nan 0.000 0.462 39 D N -0.252 120.243 120.400 0.159 0.000 2.182 39 D HA -0.181 4.441 4.640 -0.029 0.000 0.201 39 D C 2.132 178.504 176.300 0.121 0.000 0.986 39 D CA 1.384 55.468 54.000 0.141 0.000 0.847 39 D CB -0.127 40.711 40.800 0.063 0.000 0.942 39 D HN 0.356 nan 8.370 nan 0.000 0.467 40 M N -0.516 119.130 119.600 0.077 0.000 2.175 40 M HA -0.068 4.394 4.480 -0.029 0.000 0.264 40 M C 2.172 178.488 176.300 0.028 0.000 1.063 40 M CA 1.023 56.348 55.300 0.041 0.000 1.119 40 M CB -0.033 32.578 32.600 0.018 0.000 1.377 40 M HN -0.007 nan 8.290 nan 0.000 0.415 41 M N -1.779 117.832 119.600 0.018 0.000 2.254 41 M HA -0.158 4.305 4.480 -0.029 0.000 0.265 41 M C 1.362 177.577 176.300 -0.141 0.000 1.066 41 M CA 1.527 56.781 55.300 -0.077 0.000 1.123 41 M CB -0.145 32.368 32.600 -0.145 0.000 1.388 41 M HN 0.190 nan 8.290 nan 0.000 0.425 42 Y N -0.814 119.485 120.300 -0.003 0.000 2.517 42 Y HA 0.165 4.699 4.550 -0.027 0.000 0.281 42 Y C 2.214 178.111 175.900 -0.005 0.000 1.125 42 Y CA 0.524 58.623 58.100 -0.003 0.000 1.283 42 Y CB -0.126 38.333 38.460 -0.003 0.000 1.042 42 Y HN 0.167 nan 8.280 nan 0.000 0.547 43 G N -0.740 108.133 108.800 0.123 0.000 3.448 43 G HA2 0.334 4.277 3.960 -0.029 0.000 0.261 43 G HA3 0.334 4.277 3.960 -0.029 0.000 0.261 43 G C 1.008 175.925 174.900 0.028 0.000 1.173 43 G CA 0.089 45.228 45.100 0.066 0.000 0.835 43 G HN 0.425 nan 8.290 nan 0.000 0.534 44 G N 0.824 109.634 108.800 0.017 0.000 2.314 44 G HA2 -0.251 3.692 3.960 -0.029 0.000 0.292 44 G HA3 -0.251 3.692 3.960 -0.029 0.000 0.292 44 G C 0.793 175.690 174.900 -0.006 0.000 1.059 44 G CA 0.223 45.322 45.100 -0.001 0.000 0.982 44 G HN 0.973 nan 8.290 nan 0.000 0.505 45 M N -2.740 116.856 119.600 -0.006 0.000 2.612 45 M HA -0.211 4.252 4.480 -0.029 0.000 0.194 45 M C 0.954 177.243 176.300 -0.019 0.000 0.530 45 M CA 1.627 56.919 55.300 -0.014 0.000 0.548 45 M CB -0.871 31.719 32.600 -0.018 0.000 2.013 45 M HN 0.531 nan 8.290 nan 0.000 0.711 46 R N 0.961 121.455 120.500 -0.010 0.000 2.413 46 R HA 0.301 4.623 4.340 -0.029 0.000 0.333 46 R C 1.260 177.554 176.300 -0.009 0.000 1.074 46 R CA 1.652 57.745 56.100 -0.011 0.000 0.982 46 R CB -0.110 30.187 30.300 -0.004 0.000 0.981 46 R HN 0.538 nan 8.270 nan 0.000 0.452 47 G N 3.131 111.920 108.800 -0.018 0.000 2.391 47 G HA2 -0.245 3.697 3.960 -0.029 0.000 0.204 47 G HA3 -0.245 3.697 3.960 -0.029 0.000 0.204 47 G C 0.239 175.123 174.900 -0.027 0.000 1.012 47 G CA -0.327 44.763 45.100 -0.017 0.000 0.651 47 G HN 0.511 nan 8.290 nan 0.000 0.494 48 M N 1.846 121.427 119.600 -0.031 0.000 2.327 48 M HA 0.147 4.610 4.480 -0.029 0.000 0.353 48 M C 0.212 176.478 176.300 -0.058 0.000 1.539 48 M CA 0.813 56.089 55.300 -0.040 0.000 1.039 48 M CB 0.329 32.905 32.600 -0.040 0.000 1.967 48 M HN 0.116 nan 8.290 nan 0.000 0.459 49 K N 3.156 123.523 120.400 -0.055 0.000 2.171 49 K HA 0.146 4.449 4.320 -0.029 0.000 0.274 49 K C 1.103 177.657 176.600 -0.076 0.000 1.110 49 K CA -0.326 55.922 56.287 -0.066 0.000 0.952 49 K CB 0.359 32.829 32.500 -0.050 0.000 1.309 49 K HN 0.880 nan 8.250 nan 0.000 0.414 50 G N 2.981 111.717 108.800 -0.108 0.000 2.447 50 G HA2 0.016 3.959 3.960 -0.029 0.000 0.211 50 G HA3 0.016 3.959 3.960 -0.029 0.000 0.211 50 G C 0.157 174.979 174.900 -0.130 0.000 1.184 50 G CA 0.395 45.420 45.100 -0.124 0.000 0.813 50 G HN 0.293 nan 8.290 nan 0.000 0.540 51 L N -0.584 120.540 121.223 -0.165 0.000 2.309 51 L HA 0.604 4.927 4.340 -0.029 0.000 0.261 51 L C -0.669 176.128 176.870 -0.122 0.000 1.021 51 L CA -0.859 53.875 54.840 -0.176 0.000 0.823 51 L CB 2.675 44.561 42.059 -0.287 0.000 1.366 51 L HN -0.133 nan 8.230 nan 0.000 0.423 52 V N 1.149 120.984 119.914 -0.131 0.000 2.370 52 V HA 0.379 4.482 4.120 -0.029 0.000 0.283 52 V C -1.454 174.701 176.094 0.102 0.000 1.023 52 V CA -0.564 61.711 62.300 -0.042 0.000 0.857 52 V CB 1.148 32.922 31.823 -0.083 0.000 0.985 52 V HN 0.556 nan 8.190 nan 0.000 0.443 53 Y N 2.956 123.254 120.300 -0.003 0.000 2.317 53 Y HA 0.404 4.932 4.550 -0.036 0.000 0.325 53 Y C 0.789 176.712 175.900 0.038 0.000 1.066 53 Y CA -0.468 57.658 58.100 0.043 0.000 1.203 53 Y CB 1.938 40.366 38.460 -0.052 0.000 1.127 53 Y HN 0.709 nan 8.280 nan 0.000 0.451 54 E N 0.852 121.002 120.200 -0.084 0.000 2.170 54 E HA -0.080 4.253 4.350 -0.029 0.000 0.191 54 E C 1.812 178.377 176.600 -0.058 0.000 0.981 54 E CA 1.489 57.830 56.400 -0.097 0.000 0.830 54 E CB 0.394 29.943 29.700 -0.251 0.000 0.775 54 E HN 0.804 nan 8.360 nan 0.000 0.470 55 T N -1.694 112.824 114.554 -0.060 0.000 3.113 55 T HA 0.005 4.337 4.350 -0.029 0.000 0.263 55 T C 0.675 175.521 174.700 0.245 0.000 1.143 55 T CA 0.457 62.596 62.100 0.065 0.000 1.090 55 T CB -0.143 68.768 68.868 0.072 0.000 0.922 55 T HN 0.092 nan 8.240 nan 0.000 0.521 56 S N -0.900 114.965 115.700 0.275 0.000 2.615 56 S HA 0.624 5.077 4.470 -0.029 0.000 0.268 56 S C -1.674 172.962 174.600 0.059 0.000 1.146 56 S CA -0.995 57.305 58.200 0.166 0.000 0.818 56 S CB 1.757 65.077 63.200 0.200 0.000 1.111 56 S HN 0.321 nan 8.310 nan 0.000 0.465 57 V N 1.007 120.867 119.914 -0.090 0.000 2.808 57 V HA 0.645 4.748 4.120 -0.029 0.000 0.308 57 V C -1.240 174.721 176.094 -0.222 0.000 1.099 57 V CA -0.666 61.559 62.300 -0.125 0.000 0.920 57 V CB 1.578 33.345 31.823 -0.093 0.000 1.014 57 V HN 0.947 nan 8.190 nan 0.000 0.425 58 L N 3.497 124.576 121.223 -0.239 0.000 2.264 58 L HA 0.542 4.864 4.340 -0.029 0.000 0.289 58 L C -0.073 176.689 176.870 -0.180 0.000 1.044 58 L CA 0.422 55.089 54.840 -0.289 0.000 0.807 58 L CB 1.001 42.836 42.059 -0.374 0.000 1.192 58 L HN 0.799 nan 8.230 nan 0.000 0.425 59 D N 6.622 126.920 120.400 -0.170 0.000 2.225 59 D HA 0.240 4.862 4.640 -0.029 0.000 0.248 59 D C -1.899 174.344 176.300 -0.095 0.000 1.096 59 D CA -1.644 52.285 54.000 -0.117 0.000 0.863 59 D CB 2.363 43.096 40.800 -0.112 0.000 1.156 59 D HN 0.371 nan 8.370 nan 0.000 0.450 60 P HA -0.084 nan 4.420 nan 0.000 0.219 60 P C 0.451 177.730 177.300 -0.035 0.000 1.146 60 P CA 1.033 64.116 63.100 -0.028 0.000 0.808 60 P CB 0.580 32.277 31.700 -0.004 0.000 0.779 61 D N -1.002 119.367 120.400 -0.052 0.000 2.490 61 D HA -0.024 4.599 4.640 -0.029 0.000 0.244 61 D C 1.820 178.072 176.300 -0.080 0.000 0.979 61 D CA 0.678 54.640 54.000 -0.062 0.000 0.924 61 D CB -0.100 40.668 40.800 -0.054 0.000 1.075 61 D HN 0.068 nan 8.370 nan 0.000 0.488 62 E N 0.516 120.667 120.200 -0.081 0.000 2.076 62 E HA 0.186 4.518 4.350 -0.029 0.000 0.190 62 E C 1.012 177.551 176.600 -0.100 0.000 0.979 62 E CA 0.835 57.182 56.400 -0.087 0.000 0.807 62 E CB 0.121 29.769 29.700 -0.087 0.000 0.761 62 E HN 0.329 nan 8.360 nan 0.000 0.454 63 G N -0.277 108.452 108.800 -0.119 0.000 2.627 63 G HA2 -0.263 3.679 3.960 -0.029 0.000 0.214 63 G HA3 -0.263 3.679 3.960 -0.029 0.000 0.214 63 G C -0.506 174.275 174.900 -0.198 0.000 1.331 63 G CA -0.465 44.549 45.100 -0.143 0.000 0.891 63 G HN 0.204 nan 8.290 nan 0.000 0.539 64 I N 0.928 121.351 120.570 -0.246 0.000 2.779 64 I HA 0.564 4.717 4.170 -0.029 0.000 0.285 64 I C 0.938 176.794 176.117 -0.435 0.000 1.134 64 I CA 0.029 61.082 61.300 -0.411 0.000 1.398 64 I CB 0.566 38.252 38.000 -0.522 0.000 1.404 64 I HN 0.576 nan 8.210 nan 0.000 0.587 65 R N 5.607 125.822 120.500 -0.474 0.000 2.532 65 R HA 0.299 4.621 4.340 -0.029 0.000 0.297 65 R C -0.315 175.773 176.300 -0.352 0.000 0.984 65 R CA -0.465 55.421 56.100 -0.356 0.000 0.884 65 R CB 1.147 31.341 30.300 -0.176 0.000 1.182 65 R HN 0.512 nan 8.270 nan 0.000 0.442 66 F N 0.932 120.950 119.950 0.112 0.000 2.473 66 F HA 0.187 4.694 4.527 -0.033 0.000 0.294 66 F C 2.241 178.139 175.800 0.164 0.000 1.103 66 F CA 0.617 58.697 58.000 0.134 0.000 1.442 66 F CB 0.159 39.237 39.000 0.129 0.000 1.097 66 F HN 0.448 nan 8.300 nan 0.000 0.547 67 R N -0.882 119.833 120.500 0.360 0.000 3.199 67 R HA 0.333 4.655 4.340 -0.029 0.000 0.158 67 R C 1.259 177.557 176.300 -0.004 0.000 1.302 67 R CA 0.809 57.030 56.100 0.203 0.000 1.139 67 R CB -0.255 30.267 30.300 0.371 0.000 1.304 67 R HN 0.022 nan 8.270 nan 0.000 0.483 68 G N 0.139 108.855 108.800 -0.139 0.000 4.100 68 G HA2 0.225 4.168 3.960 -0.029 0.000 0.294 68 G HA3 0.225 4.168 3.960 -0.029 0.000 0.294 68 G C -1.157 173.612 174.900 -0.219 0.000 1.040 68 G CA -0.275 44.702 45.100 -0.205 0.000 0.829 68 G HN 0.145 nan 8.290 nan 0.000 0.505 69 Y N 2.593 122.903 120.300 0.017 0.000 2.477 69 Y HA 0.405 4.937 4.550 -0.030 0.000 0.349 69 Y C 1.172 177.102 175.900 0.048 0.000 0.977 69 Y CA -0.948 57.187 58.100 0.057 0.000 1.214 69 Y CB 0.837 39.367 38.460 0.115 0.000 1.124 69 Y HN 0.160 nan 8.280 nan 0.000 0.521 70 S N 2.018 117.803 115.700 0.142 0.000 2.593 70 S HA 0.209 4.661 4.470 -0.029 0.000 0.269 70 S C 1.240 175.924 174.600 0.140 0.000 1.334 70 S CA -0.659 57.579 58.200 0.062 0.000 1.015 70 S CB 0.722 63.935 63.200 0.021 0.000 0.912 70 S HN 0.712 nan 8.310 nan 0.000 0.541 71 I N 1.511 122.148 120.570 0.111 0.000 2.145 71 I HA -0.134 4.019 4.170 -0.029 0.000 0.244 71 I C -0.655 175.520 176.117 0.097 0.000 1.075 71 I CA 1.282 62.667 61.300 0.142 0.000 1.332 71 I CB -1.596 36.467 38.000 0.105 0.000 1.033 71 I HN 0.539 nan 8.210 nan 0.000 0.410 72 P HA -0.193 nan 4.420 nan 0.000 0.216 72 P C 1.311 178.654 177.300 0.071 0.000 1.153 72 P CA 1.596 64.727 63.100 0.052 0.000 0.858 72 P CB -0.098 31.621 31.700 0.032 0.000 0.789 73 E N -1.014 119.248 120.200 0.102 0.000 2.077 73 E HA -0.155 4.178 4.350 -0.029 0.000 0.193 73 E C 2.106 178.783 176.600 0.128 0.000 0.989 73 E CA 1.281 57.768 56.400 0.144 0.000 0.800 73 E CB -0.642 29.198 29.700 0.232 0.000 0.746 73 E HN 0.239 nan 8.360 nan 0.000 0.452 74 C N 0.940 120.320 119.300 0.132 0.000 2.429 74 C HA -0.094 4.348 4.460 -0.029 0.000 0.277 74 C C 2.644 177.660 174.990 0.043 0.000 1.262 74 C CA 0.244 59.306 59.018 0.074 0.000 1.733 74 C CB -0.685 27.128 27.740 0.122 0.000 2.010 74 C HN 0.451 nan 8.230 nan 0.000 0.483 75 Q N 1.312 121.146 119.800 0.057 0.000 2.173 75 Q HA -0.227 4.096 4.340 -0.029 0.000 0.208 75 Q C 2.240 178.259 176.000 0.031 0.000 0.989 75 Q CA 2.083 57.910 55.803 0.041 0.000 0.872 75 Q CB -0.204 28.560 28.738 0.043 0.000 0.909 75 Q HN 0.849 nan 8.270 nan 0.000 0.420 76 K N -2.009 118.411 120.400 0.034 0.000 2.308 76 K HA 0.098 4.401 4.320 -0.029 0.000 0.197 76 K C 1.958 178.566 176.600 0.013 0.000 1.049 76 K CA 0.457 56.759 56.287 0.024 0.000 0.991 76 K CB 0.024 32.541 32.500 0.028 0.000 0.836 76 K HN 0.059 nan 8.250 nan 0.000 0.500 77 M N 1.219 120.823 119.600 0.007 0.000 2.447 77 M HA 0.187 4.649 4.480 -0.029 0.000 0.266 77 M C 0.464 176.737 176.300 -0.045 0.000 1.120 77 M CA 0.264 55.554 55.300 -0.018 0.000 1.166 77 M CB 0.160 32.743 32.600 -0.028 0.000 1.349 77 M HN -0.019 nan 8.290 nan 0.000 0.463 78 L N 2.670 123.863 121.223 -0.049 0.000 2.453 78 L HA 0.140 4.463 4.340 -0.029 0.000 0.272 78 L C -2.001 174.848 176.870 -0.035 0.000 1.182 78 L CA -1.911 52.897 54.840 -0.054 0.000 0.858 78 L CB -0.363 41.671 42.059 -0.041 0.000 1.120 78 L HN -0.140 nan 8.230 nan 0.000 0.474 79 P HA 0.033 nan 4.420 nan 0.000 0.261 79 P C -0.688 176.604 177.300 -0.013 0.000 1.183 79 P CA 0.119 63.197 63.100 -0.036 0.000 0.761 79 P CB 0.600 32.266 31.700 -0.057 0.000 0.785 80 K N 2.367 122.764 120.400 -0.005 0.000 2.583 80 K HA 0.691 4.994 4.320 -0.029 0.000 0.263 80 K C 0.251 176.858 176.600 0.013 0.000 1.038 80 K CA -0.950 55.342 56.287 0.008 0.000 1.031 80 K CB 0.285 32.791 32.500 0.010 0.000 1.399 80 K HN 0.285 nan 8.250 nan 0.000 0.531 81 A N 1.447 124.278 122.820 0.019 0.000 3.175 81 A HA 0.220 4.523 4.320 -0.029 0.000 0.289 81 A C -0.365 177.235 177.584 0.027 0.000 1.429 81 A CA -0.100 51.954 52.037 0.028 0.000 1.155 81 A CB -0.905 18.119 19.000 0.040 0.000 1.169 81 A HN 0.634 nan 8.150 nan 0.000 0.574 82 K N 0.496 120.908 120.400 0.020 0.000 3.177 82 K HA -0.207 4.096 4.320 -0.029 0.000 0.266 82 K C 0.573 177.187 176.600 0.024 0.000 0.937 82 K CA 0.990 57.290 56.287 0.021 0.000 0.702 82 K CB -1.634 30.883 32.500 0.029 0.000 1.365 82 K HN 2.095 nan 8.250 nan 0.000 0.466 83 G N -1.391 107.419 108.800 0.018 0.000 2.468 83 G HA2 0.107 4.049 3.960 -0.029 0.000 0.143 83 G HA3 0.107 4.049 3.960 -0.029 0.000 0.143 83 G C -0.032 174.875 174.900 0.011 0.000 1.065 83 G CA -0.157 44.953 45.100 0.016 0.000 0.776 83 G HN 0.899 nan 8.290 nan 0.000 0.486 84 G N -1.343 107.463 108.800 0.010 0.000 2.749 84 G HA2 0.737 4.679 3.960 -0.029 0.000 0.300 84 G HA3 0.737 4.679 3.960 -0.029 0.000 0.300 84 G C -0.135 174.773 174.900 0.015 0.000 1.352 84 G CA 0.192 45.297 45.100 0.008 0.000 0.789 84 G HN 0.170 nan 8.290 nan 0.000 0.509 85 E N -1.073 119.140 120.200 0.021 0.000 2.633 85 E HA 0.131 4.464 4.350 -0.029 0.000 0.222 85 E C -0.441 176.184 176.600 0.041 0.000 0.899 85 E CA 0.010 56.428 56.400 0.030 0.000 1.292 85 E CB 1.271 30.994 29.700 0.039 0.000 1.257 85 E HN 0.355 nan 8.360 nan 0.000 0.626 86 E N 2.129 122.354 120.200 0.041 0.000 2.231 86 E HA 0.200 4.532 4.350 -0.029 0.000 0.277 86 E C -2.599 174.022 176.600 0.034 0.000 0.999 86 E CA -2.530 53.897 56.400 0.046 0.000 0.827 86 E CB 0.971 30.700 29.700 0.049 0.000 1.101 86 E HN -0.121 nan 8.360 nan 0.000 0.393 87 P HA -0.074 nan 4.420 nan 0.000 0.264 87 P C -0.672 176.656 177.300 0.046 0.000 1.183 87 P CA -0.289 62.829 63.100 0.029 0.000 0.763 87 P CB 0.360 32.072 31.700 0.021 0.000 0.807 88 L N 7.568 128.820 121.223 0.048 0.000 2.410 88 L HA 0.126 4.449 4.340 -0.029 0.000 0.273 88 L C -1.136 175.793 176.870 0.099 0.000 1.144 88 L CA -1.492 53.397 54.840 0.081 0.000 0.863 88 L CB -0.130 41.962 42.059 0.055 0.000 1.140 88 L HN 0.334 nan 8.230 nan 0.000 0.463 89 P HA -0.184 nan 4.420 nan 0.000 0.217 89 P C 1.153 178.548 177.300 0.158 0.000 1.148 89 P CA 1.048 64.269 63.100 0.202 0.000 0.828 89 P CB 0.438 32.369 31.700 0.386 0.000 0.783 90 E N -0.397 119.857 120.200 0.090 0.000 2.070 90 E HA -0.143 4.190 4.350 -0.029 0.000 0.197 90 E C 2.274 178.900 176.600 0.045 0.000 1.004 90 E CA 1.868 58.202 56.400 -0.110 0.000 0.805 90 E CB -1.248 28.315 29.700 -0.229 0.000 0.744 90 E HN 0.282 nan 8.360 nan 0.000 0.451 91 G N -0.273 108.554 108.800 0.046 0.000 2.712 91 G HA2 -0.114 3.829 3.960 -0.029 0.000 0.212 91 G HA3 -0.114 3.829 3.960 -0.029 0.000 0.212 91 G C 1.372 176.325 174.900 0.089 0.000 1.142 91 G CA 0.040 45.182 45.100 0.069 0.000 0.789 91 G HN 0.131 nan 8.290 nan 0.000 0.535 92 L N -0.199 121.066 121.223 0.069 0.000 2.093 92 L HA 0.200 4.523 4.340 -0.029 0.000 0.208 92 L C 2.335 179.258 176.870 0.089 0.000 1.085 92 L CA 1.307 56.156 54.840 0.015 0.000 0.755 92 L CB -0.527 41.487 42.059 -0.076 0.000 0.904 92 L HN 0.218 nan 8.230 nan 0.000 0.435 93 F N -1.139 118.838 119.950 0.046 0.000 2.126 93 F HA -0.280 4.227 4.527 -0.033 0.000 0.299 93 F C 2.225 178.100 175.800 0.125 0.000 1.096 93 F CA 1.939 59.994 58.000 0.092 0.000 1.255 93 F CB -0.474 38.618 39.000 0.154 0.000 0.997 93 F HN 0.319 nan 8.300 nan 0.000 0.479 94 W N 0.644 121.952 121.300 0.014 0.000 2.379 94 W HA -0.204 4.440 4.660 -0.028 0.000 0.307 94 W C 2.144 178.617 176.519 -0.076 0.000 1.200 94 W CA 1.413 58.738 57.345 -0.034 0.000 1.297 94 W CB -0.918 28.555 29.460 0.022 0.000 1.140 94 W HN 0.172 nan 8.180 nan 0.000 0.507 95 L N 1.420 122.781 121.223 0.229 0.000 1.997 95 L HA -0.264 4.059 4.340 -0.029 0.000 0.216 95 L C 2.561 179.446 176.870 0.024 0.000 1.074 95 L CA 2.160 57.059 54.840 0.098 0.000 0.763 95 L CB -1.334 40.728 42.059 0.006 0.000 0.890 95 L HN -0.034 nan 8.230 nan 0.000 0.434 96 L N -1.866 119.336 121.223 -0.034 0.000 2.017 96 L HA -0.217 4.106 4.340 -0.029 0.000 0.208 96 L C 2.429 179.253 176.870 -0.076 0.000 1.073 96 L CA 1.302 56.120 54.840 -0.037 0.000 0.745 96 L CB -0.643 41.386 42.059 -0.050 0.000 0.894 96 L HN 0.157 nan 8.230 nan 0.000 0.432 97 V N -0.981 118.798 119.914 -0.224 0.000 2.295 97 V HA -0.259 3.844 4.120 -0.029 0.000 0.246 97 V C 2.259 178.398 176.094 0.075 0.000 1.049 97 V CA 2.350 64.575 62.300 -0.126 0.000 1.024 97 V CB -0.484 31.043 31.823 -0.493 0.000 0.648 97 V HN 0.435 nan 8.190 nan 0.000 0.447 98 T N -1.680 112.810 114.554 -0.107 0.000 3.014 98 T HA 0.322 4.655 4.350 -0.029 0.000 0.250 98 T C 1.442 176.153 174.700 0.018 0.000 1.060 98 T CA 0.908 62.967 62.100 -0.069 0.000 1.040 98 T CB 0.646 69.327 68.868 -0.311 0.000 0.971 98 T HN 0.736 nan 8.240 nan 0.000 0.497 99 G N 1.702 110.517 108.800 0.024 0.000 2.212 99 G HA2 -0.246 3.697 3.960 -0.029 0.000 0.266 99 G HA3 -0.246 3.697 3.960 -0.029 0.000 0.266 99 G C -0.025 174.952 174.900 0.127 0.000 0.978 99 G CA 0.071 45.205 45.100 0.056 0.000 0.632 99 G HN 0.538 nan 8.290 nan 0.000 0.537 100 Q N -0.299 119.587 119.800 0.143 0.000 2.235 100 Q HA 0.655 4.977 4.340 -0.029 0.000 0.256 100 Q C 0.323 176.410 176.000 0.145 0.000 0.951 100 Q CA -0.910 54.992 55.803 0.166 0.000 0.890 100 Q CB 1.833 30.690 28.738 0.199 0.000 1.279 100 Q HN 0.392 nan 8.270 nan 0.000 0.444 101 I N 4.437 125.017 120.570 0.016 0.000 2.505 101 I HA 0.095 4.247 4.170 -0.029 0.000 0.287 101 I C -1.861 174.208 176.117 -0.079 0.000 1.104 101 I CA -1.763 59.491 61.300 -0.077 0.000 1.387 101 I CB 0.081 37.979 38.000 -0.170 0.000 1.404 101 I HN 0.295 nan 8.210 nan 0.000 0.528 102 P HA 0.028 nan 4.420 nan 0.000 0.269 102 P C -0.246 176.877 177.300 -0.295 0.000 1.217 102 P CA -0.067 62.768 63.100 -0.440 0.000 0.783 102 P CB 0.393 31.805 31.700 -0.480 0.000 0.898 103 T N 0.843 115.178 114.554 -0.364 0.000 2.875 103 T HA 0.062 4.395 4.350 -0.029 0.000 0.284 103 T C 1.325 175.879 174.700 -0.243 0.000 0.995 103 T CA -0.342 61.608 62.100 -0.249 0.000 1.060 103 T CB 0.964 69.687 68.868 -0.242 0.000 0.967 103 T HN 0.517 nan 8.240 nan 0.000 0.476 104 E N 1.928 122.038 120.200 -0.151 0.000 2.086 104 E HA -0.317 4.015 4.350 -0.029 0.000 0.205 104 E C 1.826 178.359 176.600 -0.112 0.000 1.027 104 E CA 2.266 58.600 56.400 -0.109 0.000 0.830 104 E CB 0.017 29.675 29.700 -0.069 0.000 0.751 104 E HN 0.794 nan 8.360 nan 0.000 0.456 105 E N -0.094 120.038 120.200 -0.113 0.000 2.118 105 E HA -0.261 4.071 4.350 -0.029 0.000 0.195 105 E C 2.147 178.679 176.600 -0.113 0.000 0.992 105 E CA 1.811 58.157 56.400 -0.089 0.000 0.804 105 E CB -0.037 29.613 29.700 -0.084 0.000 0.741 105 E HN 0.311 nan 8.360 nan 0.000 0.458 106 Q N 0.036 119.666 119.800 -0.283 0.000 2.084 106 Q HA -0.103 4.219 4.340 -0.029 0.000 0.202 106 Q C 2.462 178.352 176.000 -0.183 0.000 0.978 106 Q CA 1.501 57.017 55.803 -0.477 0.000 0.844 106 Q CB -0.296 27.642 28.738 -1.332 0.000 0.898 106 Q HN 0.333 nan 8.270 nan 0.000 0.426 107 V N 0.799 120.595 119.914 -0.196 0.000 2.591 107 V HA -0.129 3.973 4.120 -0.029 0.000 0.249 107 V C 2.270 178.316 176.094 -0.080 0.000 1.053 107 V CA 1.368 63.597 62.300 -0.119 0.000 1.068 107 V CB -0.394 31.355 31.823 -0.123 0.000 0.689 107 V HN 0.254 nan 8.190 nan 0.000 0.462 108 S N -0.963 114.712 115.700 -0.041 0.000 2.400 108 S HA -0.259 4.194 4.470 -0.029 0.000 0.232 108 S C 1.488 176.075 174.600 -0.022 0.000 1.025 108 S CA 1.840 60.027 58.200 -0.022 0.000 0.993 108 S CB -0.418 62.785 63.200 0.006 0.000 0.808 108 S HN 0.810 nan 8.310 nan 0.000 0.478 109 W N 2.120 123.368 121.300 -0.086 0.000 2.379 109 W HA -0.010 4.632 4.660 -0.030 0.000 0.307 109 W C 1.721 178.185 176.519 -0.091 0.000 1.200 109 W CA 0.827 58.143 57.345 -0.049 0.000 1.297 109 W CB -0.661 28.798 29.460 -0.002 0.000 1.140 109 W HN 0.173 nan 8.180 nan 0.000 0.507 110 L N 0.215 121.212 121.223 -0.377 0.000 1.971 110 L HA -0.356 3.967 4.340 -0.029 0.000 0.215 110 L C 2.742 179.084 176.870 -0.880 0.000 1.072 110 L CA 2.131 56.497 54.840 -0.790 0.000 0.758 110 L CB -1.132 40.609 42.059 -0.528 0.000 0.889 110 L HN -0.087 nan 8.230 nan 0.000 0.433 111 S N -0.263 115.151 115.700 -0.476 0.000 2.368 111 S HA -0.288 4.165 4.470 -0.029 0.000 0.226 111 S C 1.802 176.316 174.600 -0.144 0.000 1.044 111 S CA 2.204 60.284 58.200 -0.200 0.000 1.062 111 S CB -0.329 62.823 63.200 -0.081 0.000 0.931 111 S HN 0.485 nan 8.310 nan 0.000 0.440 112 K N 0.898 121.167 120.400 -0.219 0.000 2.296 112 K HA 0.011 4.314 4.320 -0.029 0.000 0.200 112 K C 1.824 178.291 176.600 -0.221 0.000 1.048 112 K CA 1.459 57.647 56.287 -0.165 0.000 0.966 112 K CB -0.063 32.371 32.500 -0.109 0.000 0.754 112 K HN 0.213 nan 8.250 nan 0.000 0.466 113 E N 0.519 120.450 120.200 -0.448 0.000 2.122 113 E HA -0.096 4.236 4.350 -0.029 0.000 0.190 113 E C 1.362 177.884 176.600 -0.130 0.000 0.977 113 E CA 0.940 57.074 56.400 -0.444 0.000 0.820 113 E CB -0.163 28.917 29.700 -1.033 0.000 0.770 113 E HN 0.408 nan 8.360 nan 0.000 0.462 114 W N 0.656 121.769 121.300 -0.311 0.000 2.436 114 W HA 0.193 4.838 4.660 -0.024 0.000 0.284 114 W C 2.218 178.687 176.519 -0.083 0.000 1.225 114 W CA 0.965 58.181 57.345 -0.214 0.000 1.271 114 W CB -1.029 28.274 29.460 -0.261 0.000 1.114 114 W HN 0.257 nan 8.180 nan 0.000 0.559 115 A N 0.403 123.307 122.820 0.140 0.000 1.898 115 A HA -0.183 4.119 4.320 -0.029 0.000 0.216 115 A C 2.037 179.647 177.584 0.042 0.000 1.181 115 A CA 1.620 53.710 52.037 0.088 0.000 0.620 115 A CB -0.620 18.413 19.000 0.054 0.000 0.819 115 A HN 0.229 nan 8.150 nan 0.000 0.442 116 K N -0.565 119.842 120.400 0.011 0.000 2.113 116 K HA -0.160 4.143 4.320 -0.029 0.000 0.208 116 K C 1.990 178.599 176.600 0.015 0.000 1.047 116 K CA 1.730 58.021 56.287 0.006 0.000 0.928 116 K CB -0.162 32.332 32.500 -0.010 0.000 0.716 116 K HN 0.385 nan 8.250 nan 0.000 0.446 117 R N -0.129 120.383 120.500 0.019 0.000 2.300 117 R HA 0.155 4.477 4.340 -0.029 0.000 0.199 117 R C 0.266 176.570 176.300 0.008 0.000 0.920 117 R CA 0.008 56.115 56.100 0.011 0.000 1.046 117 R CB 0.573 30.873 30.300 -0.001 0.000 0.984 117 R HN -0.004 nan 8.270 nan 0.000 0.493 118 A N 1.718 124.548 122.820 0.016 0.000 2.805 118 A HA 0.558 4.860 4.320 -0.029 0.000 0.301 118 A C -0.264 177.324 177.584 0.008 0.000 1.557 118 A CA -0.036 52.008 52.037 0.011 0.000 1.254 118 A CB -0.172 18.846 19.000 0.030 0.000 1.114 118 A HN 0.251 nan 8.150 nan 0.000 0.553 119 A N 1.901 124.723 122.820 0.003 0.000 2.515 119 A HA 0.731 5.033 4.320 -0.029 0.000 0.298 119 A C -1.335 176.244 177.584 -0.009 0.000 1.059 119 A CA -0.460 51.577 52.037 -0.000 0.000 0.698 119 A CB 1.104 20.106 19.000 0.004 0.000 1.289 119 A HN 0.627 nan 8.150 nan 0.000 0.404 120 L N 2.736 123.949 121.223 -0.018 0.000 2.313 120 L HA 0.604 4.926 4.340 -0.029 0.000 0.283 120 L C -2.119 174.725 176.870 -0.044 0.000 1.013 120 L CA -1.549 53.267 54.840 -0.041 0.000 0.816 120 L CB 1.443 43.477 42.059 -0.041 0.000 1.236 120 L HN 0.513 nan 8.230 nan 0.000 0.419 121 P HA 0.093 nan 4.420 nan 0.000 0.268 121 P C 0.786 178.061 177.300 -0.042 0.000 1.204 121 P CA -0.002 63.086 63.100 -0.020 0.000 0.768 121 P CB 0.879 32.596 31.700 0.029 0.000 0.842 122 S N 2.539 118.254 115.700 0.023 0.000 2.400 122 S HA -0.283 4.169 4.470 -0.029 0.000 0.234 122 S C 1.693 176.308 174.600 0.026 0.000 1.049 122 S CA 2.197 60.409 58.200 0.021 0.000 1.039 122 S CB -0.925 62.298 63.200 0.039 0.000 0.856 122 S HN 0.788 nan 8.310 nan 0.000 0.465 123 H N -0.990 118.051 119.070 -0.048 0.000 2.462 123 H HA 0.145 4.683 4.556 -0.031 0.000 0.292 123 H C 1.702 176.988 175.328 -0.071 0.000 1.049 123 H CA 1.280 57.293 56.048 -0.059 0.000 1.334 123 H CB -0.289 29.441 29.762 -0.053 0.000 1.404 123 H HN 0.324 nan 8.280 nan 0.000 0.544 124 V N 0.587 120.191 119.914 -0.515 0.000 2.788 124 V HA -0.113 3.989 4.120 -0.029 0.000 0.251 124 V C 2.388 178.360 176.094 -0.204 0.000 1.068 124 V CA 0.946 63.003 62.300 -0.406 0.000 1.090 124 V CB 0.025 31.604 31.823 -0.408 0.000 0.710 124 V HN 0.360 nan 8.190 nan 0.000 0.467 125 V N 0.188 120.007 119.914 -0.157 0.000 2.548 125 V HA -0.200 3.903 4.120 -0.029 0.000 0.249 125 V C 2.555 178.587 176.094 -0.102 0.000 1.055 125 V CA 2.399 64.641 62.300 -0.097 0.000 1.065 125 V CB -0.708 31.077 31.823 -0.064 0.000 0.681 125 V HN 0.584 nan 8.190 nan 0.000 0.462 126 T N -0.149 114.342 114.554 -0.104 0.000 2.668 126 T HA -0.236 4.096 4.350 -0.029 0.000 0.262 126 T C 1.884 176.471 174.700 -0.188 0.000 1.045 126 T CA 2.076 64.112 62.100 -0.106 0.000 1.152 126 T CB -0.286 68.547 68.868 -0.057 0.000 0.864 126 T HN 0.373 nan 8.240 nan 0.000 0.419 127 M N 0.508 119.958 119.600 -0.250 0.000 2.106 127 M HA -0.089 4.373 4.480 -0.029 0.000 0.259 127 M C 2.035 177.884 176.300 -0.752 0.000 1.068 127 M CA 1.641 56.650 55.300 -0.485 0.000 1.100 127 M CB -0.325 32.042 32.600 -0.388 0.000 1.351 127 M HN 0.227 nan 8.290 nan 0.000 0.404 128 L N -0.045 120.935 121.223 -0.406 0.000 2.046 128 L HA -0.251 4.072 4.340 -0.029 0.000 0.208 128 L C 1.972 178.751 176.870 -0.152 0.000 1.077 128 L CA 1.269 55.978 54.840 -0.219 0.000 0.747 128 L CB -0.790 41.243 42.059 -0.043 0.000 0.896 128 L HN 0.285 nan 8.230 nan 0.000 0.432 129 D N -0.084 120.225 120.400 -0.151 0.000 2.144 129 D HA -0.153 4.470 4.640 -0.029 0.000 0.199 129 D C 1.799 178.040 176.300 -0.099 0.000 0.984 129 D CA 1.212 55.153 54.000 -0.097 0.000 0.834 129 D CB -0.254 40.498 40.800 -0.080 0.000 0.955 129 D HN 0.362 nan 8.370 nan 0.000 0.465 130 N N -0.849 117.751 118.700 -0.166 0.000 2.446 130 N HA -0.016 4.707 4.740 -0.029 0.000 0.179 130 N C -0.076 175.401 175.510 -0.054 0.000 1.054 130 N CA -0.147 52.829 53.050 -0.122 0.000 0.905 130 N CB 0.073 38.473 38.487 -0.145 0.000 0.973 130 N HN -0.012 nan 8.380 nan 0.000 0.448 131 F N 2.356 122.295 119.950 -0.019 0.000 2.608 131 F HA 0.075 4.585 4.527 -0.028 0.000 0.380 131 F C -1.396 174.387 175.800 -0.029 0.000 1.083 131 F CA -2.720 55.270 58.000 -0.018 0.000 1.266 131 F CB -0.377 38.612 39.000 -0.017 0.000 1.076 131 F HN -0.006 nan 8.300 nan 0.000 0.574 132 P HA -0.044 nan 4.420 nan 0.000 0.267 132 P C 0.564 177.892 177.300 0.046 0.000 1.195 132 P CA 0.214 63.372 63.100 0.097 0.000 0.773 132 P CB 0.441 32.187 31.700 0.077 0.000 0.837 133 T N -0.020 114.537 114.554 0.006 0.000 3.060 133 T HA -0.002 4.331 4.350 -0.029 0.000 0.249 133 T C 1.164 175.845 174.700 -0.031 0.000 1.079 133 T CA 0.256 62.334 62.100 -0.036 0.000 1.013 133 T CB -0.507 68.334 68.868 -0.045 0.000 0.975 133 T HN 0.558 nan 8.240 nan 0.000 0.518 134 N N 1.204 119.899 118.700 -0.007 0.000 2.270 134 N HA 0.068 4.791 4.740 -0.029 0.000 0.198 134 N C 0.114 175.628 175.510 0.006 0.000 1.117 134 N CA -0.203 52.851 53.050 0.006 0.000 0.845 134 N CB -0.092 38.405 38.487 0.017 0.000 0.980 134 N HN 0.272 nan 8.380 nan 0.000 0.486 135 L N 2.046 123.255 121.223 -0.023 0.000 2.278 135 L HA 0.267 4.589 4.340 -0.029 0.000 0.287 135 L C -0.073 176.771 176.870 -0.043 0.000 1.072 135 L CA -0.682 54.123 54.840 -0.059 0.000 0.819 135 L CB 0.151 42.103 42.059 -0.177 0.000 1.176 135 L HN 0.172 nan 8.230 nan 0.000 0.435 136 H N 7.151 126.175 119.070 -0.077 0.000 3.001 136 H HA 0.078 4.617 4.556 -0.028 0.000 0.334 136 H C -1.650 173.658 175.328 -0.033 0.000 1.034 136 H CA -0.287 55.744 56.048 -0.029 0.000 1.420 136 H CB 0.950 30.698 29.762 -0.024 0.000 1.405 136 H HN 0.538 nan 8.280 nan 0.000 0.593 137 P HA -0.265 nan 4.420 nan 0.000 0.217 137 P C 1.398 178.749 177.300 0.085 0.000 1.148 137 P CA 1.402 64.498 63.100 -0.006 0.000 0.834 137 P CB 0.167 31.922 31.700 0.091 0.000 0.783 138 M N -1.104 118.637 119.600 0.235 0.000 2.156 138 M HA -0.050 4.413 4.480 -0.029 0.000 0.264 138 M C 2.149 178.488 176.300 0.065 0.000 1.067 138 M CA 1.560 56.962 55.300 0.171 0.000 1.131 138 M CB -1.719 30.992 32.600 0.186 0.000 1.368 138 M HN -0.093 nan 8.290 nan 0.000 0.416 139 S N 0.337 116.075 115.700 0.062 0.000 2.368 139 S HA -0.138 4.315 4.470 -0.029 0.000 0.224 139 S C 1.852 176.349 174.600 -0.171 0.000 1.029 139 S CA 1.019 59.179 58.200 -0.066 0.000 0.988 139 S CB -0.183 62.962 63.200 -0.093 0.000 0.838 139 S HN 0.511 nan 8.310 nan 0.000 0.462 140 Q N 0.158 119.837 119.800 -0.201 0.000 2.124 140 Q HA -0.118 4.204 4.340 -0.029 0.000 0.202 140 Q C 2.203 178.214 176.000 0.017 0.000 0.977 140 Q CA 1.049 56.703 55.803 -0.248 0.000 0.850 140 Q CB -0.318 28.343 28.738 -0.128 0.000 0.901 140 Q HN 0.370 nan 8.270 nan 0.000 0.429 141 L N 0.348 121.599 121.223 0.047 0.000 1.988 141 L HA -0.159 4.163 4.340 -0.029 0.000 0.207 141 L C 2.443 179.363 176.870 0.082 0.000 1.071 141 L CA 2.130 57.026 54.840 0.092 0.000 0.744 141 L CB -1.072 41.033 42.059 0.077 0.000 0.893 141 L HN 0.086 nan 8.230 nan 0.000 0.433 142 S N -0.502 115.212 115.700 0.025 0.000 2.368 142 S HA -0.318 4.135 4.470 -0.029 0.000 0.226 142 S C 2.188 176.818 174.600 0.051 0.000 1.044 142 S CA 1.967 60.169 58.200 0.004 0.000 1.062 142 S CB -0.784 62.394 63.200 -0.036 0.000 0.931 142 S HN 0.681 nan 8.310 nan 0.000 0.440 143 A N 1.457 124.310 122.820 0.056 0.000 1.917 143 A HA 0.050 4.353 4.320 -0.029 0.000 0.219 143 A C 2.522 180.201 177.584 0.158 0.000 1.182 143 A CA 2.298 54.407 52.037 0.120 0.000 0.633 143 A CB -1.511 17.590 19.000 0.168 0.000 0.819 143 A HN 0.944 nan 8.150 nan 0.000 0.448 144 A N -0.678 122.245 122.820 0.173 0.000 1.969 144 A HA 0.002 4.305 4.320 -0.029 0.000 0.218 144 A C 2.051 179.684 177.584 0.082 0.000 1.169 144 A CA 1.535 53.649 52.037 0.129 0.000 0.635 144 A CB -0.483 18.601 19.000 0.140 0.000 0.810 144 A HN 0.517 nan 8.150 nan 0.000 0.445 145 I N -1.197 119.452 120.570 0.130 0.000 2.703 145 I HA -0.099 4.053 4.170 -0.029 0.000 0.259 145 I C 2.326 178.549 176.117 0.178 0.000 1.151 145 I CA 1.120 62.537 61.300 0.195 0.000 1.470 145 I CB -0.252 37.932 38.000 0.306 0.000 1.112 145 I HN 0.166 nan 8.210 nan 0.000 0.437 146 T N 1.006 115.640 114.554 0.132 0.000 2.746 146 T HA -0.151 4.182 4.350 -0.029 0.000 0.267 146 T C 2.119 176.867 174.700 0.078 0.000 1.039 146 T CA 1.521 63.687 62.100 0.110 0.000 1.142 146 T CB -0.270 68.650 68.868 0.088 0.000 0.866 146 T HN 0.442 nan 8.240 nan 0.000 0.444 147 A N 1.183 124.045 122.820 0.071 0.000 1.933 147 A HA 0.052 4.355 4.320 -0.029 0.000 0.218 147 A C 2.196 179.808 177.584 0.048 0.000 1.175 147 A CA 1.067 53.156 52.037 0.087 0.000 0.628 147 A CB -0.831 18.201 19.000 0.054 0.000 0.814 147 A HN 0.491 nan 8.150 nan 0.000 0.444 148 L N 0.152 121.306 121.223 -0.114 0.000 2.549 148 L HA -0.162 4.160 4.340 -0.029 0.000 0.229 148 L C 2.166 178.711 176.870 -0.542 0.000 1.158 148 L CA 1.174 55.813 54.840 -0.334 0.000 0.842 148 L CB -0.627 41.156 42.059 -0.460 0.000 0.952 148 L HN 0.777 nan 8.230 nan 0.000 0.452 149 N N -1.486 117.045 118.700 -0.281 0.000 2.453 149 N HA -0.199 4.524 4.740 -0.029 0.000 0.183 149 N C 1.865 177.339 175.510 -0.061 0.000 1.041 149 N CA 0.916 53.883 53.050 -0.138 0.000 0.900 149 N CB 0.008 38.541 38.487 0.077 0.000 0.961 149 N HN 0.009 nan 8.380 nan 0.000 0.443 150 S N 0.203 115.870 115.700 -0.054 0.000 2.392 150 S HA -0.172 4.281 4.470 -0.029 0.000 0.232 150 S C 1.275 175.858 174.600 -0.028 0.000 1.041 150 S CA 1.273 59.459 58.200 -0.025 0.000 1.026 150 S CB -0.314 62.905 63.200 0.031 0.000 0.845 150 S HN 0.495 nan 8.310 nan 0.000 0.465 151 E N 0.704 120.858 120.200 -0.077 0.000 2.463 151 E HA 0.128 4.461 4.350 -0.029 0.000 0.193 151 E C 0.069 176.693 176.600 0.040 0.000 1.041 151 E CA -0.221 56.153 56.400 -0.044 0.000 0.879 151 E CB 0.441 30.093 29.700 -0.081 0.000 0.997 151 E HN 0.294 nan 8.360 nan 0.000 0.478 152 S N 1.462 117.217 115.700 0.092 0.000 2.516 152 S HA 0.054 4.507 4.470 -0.029 0.000 0.282 152 S C 1.025 175.727 174.600 0.168 0.000 1.286 152 S CA -0.384 57.969 58.200 0.256 0.000 1.066 152 S CB 0.380 63.782 63.200 0.337 0.000 0.884 152 S HN 0.149 nan 8.310 nan 0.000 0.491 153 N N 3.882 122.694 118.700 0.186 0.000 2.300 153 N HA -0.064 4.659 4.740 -0.029 0.000 0.179 153 N C 1.222 176.826 175.510 0.157 0.000 1.016 153 N CA 0.711 53.842 53.050 0.135 0.000 0.876 153 N CB -0.369 38.194 38.487 0.128 0.000 0.979 153 N HN 0.726 nan 8.380 nan 0.000 0.432 154 F N 2.571 122.554 119.950 0.055 0.000 2.051 154 F HA -0.078 4.428 4.527 -0.034 0.000 0.296 154 F C 2.333 178.163 175.800 0.050 0.000 1.122 154 F CA 1.319 59.339 58.000 0.034 0.000 1.201 154 F CB -0.724 38.275 39.000 -0.001 0.000 0.978 154 F HN -0.004 nan 8.300 nan 0.000 0.472 155 A N -0.065 122.704 122.820 -0.086 0.000 2.076 155 A HA -0.193 4.109 4.320 -0.029 0.000 0.220 155 A C 2.377 179.885 177.584 -0.125 0.000 1.160 155 A CA 1.779 53.709 52.037 -0.180 0.000 0.653 155 A CB -0.788 18.205 19.000 -0.012 0.000 0.801 155 A HN 0.511 nan 8.150 nan 0.000 0.455 156 R N -1.101 119.361 120.500 -0.064 0.000 2.112 156 R HA 0.166 4.489 4.340 -0.029 0.000 0.216 156 R C 2.260 178.533 176.300 -0.044 0.000 1.080 156 R CA 0.949 57.029 56.100 -0.034 0.000 0.996 156 R CB -0.232 30.068 30.300 0.000 0.000 0.902 156 R HN 0.405 nan 8.270 nan 0.000 0.449 157 A N -0.116 122.675 122.820 -0.049 0.000 2.015 157 A HA -0.194 4.108 4.320 -0.029 0.000 0.219 157 A C 1.829 179.359 177.584 -0.089 0.000 1.163 157 A CA 0.985 53.000 52.037 -0.036 0.000 0.646 157 A CB -0.598 18.423 19.000 0.035 0.000 0.806 157 A HN 0.548 nan 8.150 nan 0.000 0.448 158 Y N 0.378 120.470 120.300 -0.347 0.000 2.220 158 Y HA 0.049 4.588 4.550 -0.019 0.000 0.291 158 Y C 2.595 178.377 175.900 -0.196 0.000 1.129 158 Y CA 0.961 58.836 58.100 -0.375 0.000 1.161 158 Y CB -0.433 37.572 38.460 -0.759 0.000 0.997 158 Y HN 0.289 nan 8.280 nan 0.000 0.522 159 A N 0.155 122.975 122.820 -0.000 0.000 2.024 159 A HA -0.173 4.129 4.320 -0.029 0.000 0.220 159 A C 1.658 179.201 177.584 -0.069 0.000 1.164 159 A CA 1.795 53.823 52.037 -0.015 0.000 0.643 159 A CB -0.550 18.448 19.000 -0.004 0.000 0.806 159 A HN 0.639 nan 8.150 nan 0.000 0.451 160 E N -0.532 119.619 120.200 -0.080 0.000 2.370 160 E HA 0.313 4.645 4.350 -0.029 0.000 0.194 160 E C 0.582 177.128 176.600 -0.090 0.000 1.057 160 E CA -0.014 56.346 56.400 -0.067 0.000 1.011 160 E CB -0.274 29.403 29.700 -0.038 0.000 1.132 160 E HN 0.596 nan 8.360 nan 0.000 0.450 161 G N 3.264 111.963 108.800 -0.170 0.000 2.369 161 G HA2 -0.286 3.657 3.960 -0.029 0.000 0.286 161 G HA3 -0.286 3.657 3.960 -0.029 0.000 0.286 161 G C 0.441 175.286 174.900 -0.092 0.000 0.938 161 G CA 0.465 45.446 45.100 -0.197 0.000 1.271 161 G HN 0.477 nan 8.290 nan 0.000 0.488 162 I N -1.939 118.600 120.570 -0.052 0.000 3.060 162 I HA 0.279 4.432 4.170 -0.029 0.000 0.285 162 I C 1.082 177.243 176.117 0.075 0.000 1.190 162 I CA -0.998 60.336 61.300 0.058 0.000 1.363 162 I CB 0.593 38.683 38.000 0.151 0.000 1.396 162 I HN 0.259 nan 8.210 nan 0.000 0.607 163 H N 3.822 122.899 119.070 0.012 0.000 2.848 163 H HA 0.144 4.683 4.556 -0.028 0.000 0.317 163 H C 0.882 176.132 175.328 -0.130 0.000 1.046 163 H CA 0.362 56.388 56.048 -0.038 0.000 1.470 163 H CB 0.873 30.611 29.762 -0.039 0.000 1.483 163 H HN 0.664 nan 8.280 nan 0.000 0.548 164 R N 2.008 122.101 120.500 -0.678 0.000 2.165 164 R HA -0.184 4.139 4.340 -0.029 0.000 0.254 164 R C 1.825 177.689 176.300 -0.726 0.000 1.153 164 R CA 2.106 57.530 56.100 -1.127 0.000 0.971 164 R CB -0.308 29.542 30.300 -0.749 0.000 0.878 164 R HN 0.531 nan 8.270 nan 0.000 0.449 165 T N 0.308 114.775 114.554 -0.145 0.000 3.051 165 T HA -0.057 4.275 4.350 -0.029 0.000 0.269 165 T C 1.014 175.791 174.700 0.128 0.000 1.127 165 T CA 1.139 63.294 62.100 0.091 0.000 1.107 165 T CB 0.059 69.116 68.868 0.315 0.000 0.898 165 T HN 0.253 nan 8.240 nan 0.000 0.517 166 K N -0.472 119.987 120.400 0.099 0.000 2.373 166 K HA 0.200 4.502 4.320 -0.029 0.000 0.202 166 K C 0.997 177.689 176.600 0.154 0.000 1.025 166 K CA -0.261 56.072 56.287 0.076 0.000 1.115 166 K CB 0.216 32.740 32.500 0.040 0.000 0.858 166 K HN 0.174 nan 8.250 nan 0.000 0.525 167 Y N 1.611 122.004 120.300 0.155 0.000 2.069 167 Y HA -0.345 4.190 4.550 -0.025 0.000 0.278 167 Y C 2.151 178.077 175.900 0.043 0.000 1.175 167 Y CA 1.174 59.393 58.100 0.198 0.000 1.134 167 Y CB -1.108 37.468 38.460 0.194 0.000 0.965 167 Y HN 0.397 nan 8.280 nan 0.000 0.498 168 W N 1.390 122.749 121.300 0.099 0.000 2.325 168 W HA -0.229 4.411 4.660 -0.033 0.000 0.299 168 W C 1.403 177.915 176.519 -0.012 0.000 1.215 168 W CA 1.664 58.980 57.345 -0.050 0.000 1.244 168 W CB -1.083 28.280 29.460 -0.161 0.000 1.140 168 W HN 0.245 nan 8.180 nan 0.000 0.523 169 E N 0.902 120.609 120.200 -0.821 0.000 2.153 169 E HA -0.157 4.175 4.350 -0.029 0.000 0.194 169 E C 2.376 178.834 176.600 -0.238 0.000 0.988 169 E CA 1.631 57.452 56.400 -0.966 0.000 0.811 169 E CB -0.343 28.757 29.700 -1.000 0.000 0.746 169 E HN 0.338 nan 8.360 nan 0.000 0.466 170 L N -0.037 121.148 121.223 -0.063 0.000 2.162 170 L HA -0.045 4.277 4.340 -0.029 0.000 0.205 170 L C 2.240 179.160 176.870 0.085 0.000 1.086 170 L CA 0.349 55.248 54.840 0.098 0.000 0.778 170 L CB -0.003 42.228 42.059 0.286 0.000 0.928 170 L HN 0.054 nan 8.230 nan 0.000 0.446 171 I N -1.195 119.364 120.570 -0.019 0.000 2.756 171 I HA -0.290 3.862 4.170 -0.029 0.000 0.262 171 I C 2.199 178.322 176.117 0.009 0.000 1.225 171 I CA 1.077 62.301 61.300 -0.126 0.000 1.472 171 I CB -0.072 37.766 38.000 -0.270 0.000 1.094 171 I HN 0.241 nan 8.210 nan 0.000 0.454 172 Y N 0.804 121.082 120.300 -0.037 0.000 2.314 172 Y HA -0.107 4.426 4.550 -0.029 0.000 0.294 172 Y C 2.244 178.155 175.900 0.018 0.000 1.119 172 Y CA 1.166 59.279 58.100 0.021 0.000 1.179 172 Y CB 0.024 38.521 38.460 0.062 0.000 1.025 172 Y HN 0.119 nan 8.280 nan 0.000 0.541 173 E N 0.651 120.830 120.200 -0.035 0.000 2.031 173 E HA -0.198 4.134 4.350 -0.029 0.000 0.193 173 E C 1.680 178.212 176.600 -0.113 0.000 0.994 173 E CA 1.544 57.889 56.400 -0.093 0.000 0.800 173 E CB -0.537 29.182 29.700 0.033 0.000 0.752 173 E HN 0.550 nan 8.360 nan 0.000 0.447 174 D N 0.724 121.088 120.400 -0.060 0.000 2.133 174 D HA -0.174 4.449 4.640 -0.029 0.000 0.192 174 D C 2.154 178.273 176.300 -0.302 0.000 1.001 174 D CA 1.263 55.190 54.000 -0.122 0.000 0.844 174 D CB -0.702 40.038 40.800 -0.100 0.000 0.944 174 D HN 0.202 nan 8.370 nan 0.000 0.447 175 C N 0.297 119.441 119.300 -0.261 0.000 2.429 175 C HA -0.055 4.388 4.460 -0.029 0.000 0.277 175 C C 2.666 177.457 174.990 -0.332 0.000 1.262 175 C CA 0.382 59.230 59.018 -0.283 0.000 1.733 175 C CB -0.660 27.005 27.740 -0.125 0.000 2.010 175 C HN 0.378 nan 8.230 nan 0.000 0.483 176 M N 0.619 120.028 119.600 -0.318 0.000 2.319 176 M HA -0.068 4.395 4.480 -0.029 0.000 0.265 176 M C 1.482 177.613 176.300 -0.281 0.000 1.068 176 M CA 1.482 56.605 55.300 -0.295 0.000 1.118 176 M CB -1.122 31.286 32.600 -0.320 0.000 1.395 176 M HN 0.394 nan 8.290 nan 0.000 0.435 177 D N 0.090 120.361 120.400 -0.215 0.000 2.183 177 D HA -0.058 4.564 4.640 -0.029 0.000 0.205 177 D C 1.959 178.188 176.300 -0.118 0.000 0.962 177 D CA 0.508 54.442 54.000 -0.111 0.000 0.849 177 D CB -0.147 40.669 40.800 0.027 0.000 0.978 177 D HN 0.146 nan 8.370 nan 0.000 0.488 178 L N 1.259 122.343 121.223 -0.231 0.000 1.989 178 L HA -0.111 4.212 4.340 -0.029 0.000 0.211 178 L C 2.090 178.759 176.870 -0.334 0.000 1.071 178 L CA 1.495 56.176 54.840 -0.264 0.000 0.749 178 L CB -0.922 40.795 42.059 -0.571 0.000 0.890 178 L HN -0.007 nan 8.230 nan 0.000 0.431 179 I N -0.502 119.750 120.570 -0.531 0.000 2.286 179 I HA -0.288 3.865 4.170 -0.029 0.000 0.248 179 I C 2.533 178.297 176.117 -0.588 0.000 1.115 179 I CA 1.115 61.979 61.300 -0.727 0.000 1.392 179 I CB -0.506 36.718 38.000 -1.292 0.000 1.065 179 I HN 0.367 nan 8.210 nan 0.000 0.418 180 A N 0.747 123.229 122.820 -0.562 0.000 1.902 180 A HA -0.219 4.083 4.320 -0.029 0.000 0.217 180 A C 2.310 179.838 177.584 -0.093 0.000 1.181 180 A CA 1.621 53.512 52.037 -0.243 0.000 0.623 180 A CB -0.377 18.532 19.000 -0.153 0.000 0.818 180 A HN 0.317 nan 8.150 nan 0.000 0.443 181 K N -0.492 119.851 120.400 -0.096 0.000 2.062 181 K HA 0.063 4.366 4.320 -0.029 0.000 0.205 181 K C 1.876 178.432 176.600 -0.074 0.000 1.051 181 K CA 0.916 57.174 56.287 -0.047 0.000 0.941 181 K CB -0.377 32.128 32.500 0.008 0.000 0.719 181 K HN 0.414 nan 8.250 nan 0.000 0.440 182 L N 1.205 122.367 121.223 -0.101 0.000 2.011 182 L HA -0.231 4.092 4.340 -0.029 0.000 0.225 182 L C -0.848 175.885 176.870 -0.228 0.000 1.084 182 L CA 1.853 56.623 54.840 -0.116 0.000 0.791 182 L CB -1.173 40.800 42.059 -0.142 0.000 0.898 182 L HN 0.175 nan 8.230 nan 0.000 0.440 183 P HA -0.086 nan 4.420 nan 0.000 0.225 183 P C 1.494 178.670 177.300 -0.207 0.000 1.148 183 P CA 1.176 63.813 63.100 -0.772 0.000 0.779 183 P CB -0.310 30.596 31.700 -1.323 0.000 0.780 184 C N -1.336 117.898 119.300 -0.110 0.000 2.467 184 C HA 0.002 4.444 4.460 -0.029 0.000 0.279 184 C C 2.857 177.872 174.990 0.042 0.000 1.347 184 C CA 0.250 59.268 59.018 -0.001 0.000 1.748 184 C CB -1.403 26.333 27.740 -0.007 0.000 1.977 184 C HN 0.111 nan 8.230 nan 0.000 0.501 185 V N 1.585 121.519 119.914 0.032 0.000 2.379 185 V HA -0.145 3.957 4.120 -0.029 0.000 0.245 185 V C 2.746 178.933 176.094 0.155 0.000 1.044 185 V CA 2.231 64.579 62.300 0.081 0.000 1.036 185 V CB -1.200 30.672 31.823 0.082 0.000 0.664 185 V HN 0.564 nan 8.190 nan 0.000 0.453 186 A N -0.103 122.821 122.820 0.172 0.000 1.930 186 A HA 0.010 4.313 4.320 -0.029 0.000 0.217 186 A C 2.303 180.170 177.584 0.472 0.000 1.175 186 A CA 1.822 54.066 52.037 0.345 0.000 0.627 186 A CB -0.590 18.586 19.000 0.294 0.000 0.815 186 A HN 0.551 nan 8.150 nan 0.000 0.443 187 A N -0.708 122.356 122.820 0.406 0.000 2.072 187 A HA 0.046 4.349 4.320 -0.029 0.000 0.216 187 A C 1.990 179.701 177.584 0.213 0.000 1.156 187 A CA 1.540 53.779 52.037 0.337 0.000 0.701 187 A CB -0.287 18.910 19.000 0.328 0.000 0.816 187 A HN 0.505 nan 8.150 nan 0.000 0.458 188 K N 0.032 120.534 120.400 0.169 0.000 2.097 188 K HA 0.003 4.306 4.320 -0.029 0.000 0.205 188 K C 1.615 178.276 176.600 0.103 0.000 1.050 188 K CA 1.266 57.618 56.287 0.108 0.000 0.938 188 K CB -0.267 32.278 32.500 0.074 0.000 0.718 188 K HN 0.500 nan 8.250 nan 0.000 0.442 189 I N -0.111 120.556 120.570 0.162 0.000 2.202 189 I HA -0.282 3.870 4.170 -0.029 0.000 0.242 189 I C 2.115 178.249 176.117 0.028 0.000 1.091 189 I CA 1.226 62.610 61.300 0.139 0.000 1.368 189 I CB -0.333 37.827 38.000 0.268 0.000 1.058 189 I HN 0.219 nan 8.210 nan 0.000 0.410 190 Y N 1.560 121.812 120.300 -0.080 0.000 2.207 190 Y HA -0.296 4.235 4.550 -0.031 0.000 0.287 190 Y C 2.646 178.455 175.900 -0.151 0.000 1.156 190 Y CA 1.633 59.552 58.100 -0.302 0.000 1.182 190 Y CB -0.117 38.001 38.460 -0.570 0.000 0.979 190 Y HN -0.051 nan 8.280 nan 0.000 0.521 191 R N 0.450 120.969 120.500 0.032 0.000 2.073 191 R HA -0.061 4.262 4.340 -0.029 0.000 0.229 191 R C 1.928 178.170 176.300 -0.096 0.000 1.120 191 R CA 1.936 58.034 56.100 -0.003 0.000 0.967 191 R CB -0.500 29.835 30.300 0.058 0.000 0.862 191 R HN 0.520 nan 8.270 nan 0.000 0.436 192 N N -0.683 117.956 118.700 -0.102 0.000 2.142 192 N HA -0.140 4.582 4.740 -0.029 0.000 0.186 192 N C 1.046 176.422 175.510 -0.223 0.000 1.023 192 N CA 0.766 53.744 53.050 -0.121 0.000 0.852 192 N CB -0.016 38.425 38.487 -0.077 0.000 0.998 192 N HN 0.032 nan 8.380 nan 0.000 0.424 193 L N -0.519 120.463 121.223 -0.402 0.000 2.162 193 L HA -0.001 4.321 4.340 -0.029 0.000 0.205 193 L C 0.737 177.178 176.870 -0.715 0.000 1.086 193 L CA 1.590 56.025 54.840 -0.675 0.000 0.778 193 L CB -0.234 41.163 42.059 -1.103 0.000 0.928 193 L HN 0.210 nan 8.230 nan 0.000 0.446 194 Y N -2.605 117.496 120.300 -0.331 0.000 2.453 194 Y HA 0.350 4.881 4.550 -0.031 0.000 0.247 194 Y C 1.299 177.018 175.900 -0.300 0.000 1.124 194 Y CA -0.409 57.456 58.100 -0.391 0.000 1.243 194 Y CB 0.208 38.230 38.460 -0.729 0.000 1.213 194 Y HN -0.061 nan 8.280 nan 0.000 0.523 195 R N 1.212 121.627 120.500 -0.142 0.000 2.698 195 R HA 0.152 4.475 4.340 -0.029 0.000 0.422 195 R C -0.521 175.738 176.300 -0.068 0.000 1.073 195 R CA -0.318 55.731 56.100 -0.085 0.000 1.054 195 R CB -0.125 30.143 30.300 -0.053 0.000 1.373 195 R HN 0.142 nan 8.270 nan 0.000 0.593 196 E N -0.228 119.927 120.200 -0.076 0.000 2.966 196 E HA -0.006 4.326 4.350 -0.029 0.000 0.254 196 E C 0.550 177.122 176.600 -0.046 0.000 0.923 196 E CA 1.618 57.980 56.400 -0.065 0.000 0.960 196 E CB 0.052 29.716 29.700 -0.060 0.000 0.901 196 E HN 0.589 nan 8.360 nan 0.000 0.525 197 G N 2.970 111.746 108.800 -0.040 0.000 2.278 197 G HA2 -0.264 3.679 3.960 -0.029 0.000 0.210 197 G HA3 -0.264 3.679 3.960 -0.029 0.000 0.210 197 G C 0.120 175.005 174.900 -0.026 0.000 1.000 197 G CA 0.113 45.194 45.100 -0.031 0.000 0.635 197 G HN 0.942 nan 8.290 nan 0.000 0.495 198 S N -0.228 115.456 115.700 -0.026 0.000 2.690 198 S HA 0.800 5.252 4.470 -0.029 0.000 0.291 198 S C 0.009 174.603 174.600 -0.010 0.000 1.138 198 S CA 0.608 58.797 58.200 -0.018 0.000 1.013 198 S CB 2.161 65.349 63.200 -0.020 0.000 1.053 198 S HN 1.520 nan 8.310 nan 0.000 0.539 199 S N 0.287 115.985 115.700 -0.004 0.000 2.578 199 S HA 0.396 4.848 4.470 -0.029 0.000 0.301 199 S C 1.156 175.766 174.600 0.016 0.000 1.091 199 S CA -0.857 57.346 58.200 0.004 0.000 1.032 199 S CB 0.532 63.732 63.200 0.000 0.000 1.064 199 S HN 0.944 nan 8.310 nan 0.000 0.508 200 I N 1.702 122.288 120.570 0.027 0.000 2.756 200 I HA 0.306 4.458 4.170 -0.029 0.000 0.262 200 I C 1.156 177.292 176.117 0.032 0.000 1.225 200 I CA 0.641 61.967 61.300 0.042 0.000 1.472 200 I CB -1.420 36.617 38.000 0.061 0.000 1.094 200 I HN 0.915 nan 8.210 nan 0.000 0.454 201 G N 1.313 110.124 108.800 0.020 0.000 2.645 201 G HA2 -0.093 3.850 3.960 -0.029 0.000 0.239 201 G HA3 -0.093 3.850 3.960 -0.029 0.000 0.239 201 G C -0.274 174.635 174.900 0.014 0.000 1.331 201 G CA -0.148 44.960 45.100 0.013 0.000 0.890 201 G HN 1.061 nan 8.290 nan 0.000 0.572 202 A N -0.738 122.087 122.820 0.009 0.000 2.305 202 A HA 0.750 5.053 4.320 -0.029 0.000 0.322 202 A C 0.432 178.020 177.584 0.007 0.000 1.187 202 A CA -0.452 51.590 52.037 0.008 0.000 0.825 202 A CB 0.696 19.697 19.000 0.003 0.000 1.164 202 A HN 1.085 nan 8.150 nan 0.000 0.498 203 I N 1.961 122.539 120.570 0.012 0.000 2.533 203 I HA 0.031 4.184 4.170 -0.029 0.000 0.284 203 I C -0.242 175.878 176.117 0.005 0.000 1.109 203 I CA 0.199 61.508 61.300 0.014 0.000 1.412 203 I CB 0.746 38.763 38.000 0.029 0.000 1.396 203 I HN 0.602 nan 8.210 nan 0.000 0.543 204 D N 4.784 125.179 120.400 -0.008 0.000 2.373 204 D HA 0.154 4.777 4.640 -0.029 0.000 0.227 204 D C 0.838 177.133 176.300 -0.008 0.000 1.091 204 D CA -0.199 53.789 54.000 -0.019 0.000 0.840 204 D CB 1.410 42.178 40.800 -0.053 0.000 1.060 204 D HN 0.383 nan 8.370 nan 0.000 0.502 205 S N 2.849 118.549 115.700 0.000 0.000 2.488 205 S HA -0.174 4.278 4.470 -0.029 0.000 0.246 205 S C 1.310 175.910 174.600 0.001 0.000 0.992 205 S CA 1.086 59.289 58.200 0.004 0.000 0.963 205 S CB 0.096 63.297 63.200 0.002 0.000 0.754 205 S HN 0.460 nan 8.310 nan 0.000 0.519 206 K N 0.215 120.611 120.400 -0.006 0.000 2.367 206 K HA 0.301 4.604 4.320 -0.029 0.000 0.194 206 K C 0.241 176.842 176.600 0.002 0.000 1.027 206 K CA 0.110 56.396 56.287 -0.002 0.000 1.075 206 K CB 0.224 32.722 32.500 -0.002 0.000 0.845 206 K HN 0.277 nan 8.250 nan 0.000 0.529 207 L N 1.553 122.768 121.223 -0.014 0.000 2.416 207 L HA 0.216 4.538 4.340 -0.029 0.000 0.262 207 L C 0.008 176.931 176.870 0.088 0.000 1.093 207 L CA -0.971 53.868 54.840 -0.001 0.000 0.801 207 L CB 0.902 42.871 42.059 -0.150 0.000 1.191 207 L HN 0.203 nan 8.230 nan 0.000 0.459 208 D N -1.423 119.075 120.400 0.163 0.000 2.329 208 D HA -0.038 4.584 4.640 -0.029 0.000 0.246 208 D C 0.649 177.140 176.300 0.318 0.000 1.111 208 D CA -0.591 53.540 54.000 0.218 0.000 0.941 208 D CB 0.762 41.684 40.800 0.204 0.000 1.169 208 D HN 0.502 nan 8.370 nan 0.000 0.441 209 W N 1.645 123.043 121.300 0.164 0.000 2.290 209 W HA -0.287 4.352 4.660 -0.035 0.000 0.311 209 W C 2.110 178.743 176.519 0.190 0.000 1.238 209 W CA 2.097 59.554 57.345 0.187 0.000 1.255 209 W CB -0.510 29.136 29.460 0.310 0.000 1.145 209 W HN 0.426 nan 8.180 nan 0.000 0.506 210 S N -2.181 113.740 115.700 0.368 0.000 2.383 210 S HA -0.251 4.201 4.470 -0.029 0.000 0.227 210 S C 1.639 176.369 174.600 0.215 0.000 1.026 210 S CA 1.481 59.812 58.200 0.218 0.000 0.981 210 S CB -0.692 62.620 63.200 0.187 0.000 0.818 210 S HN 0.547 nan 8.310 nan 0.000 0.472 211 H N 0.712 119.850 119.070 0.113 0.000 2.363 211 H HA 0.094 4.632 4.556 -0.030 0.000 0.301 211 H C 2.060 177.443 175.328 0.091 0.000 1.074 211 H CA 1.053 57.154 56.048 0.088 0.000 1.354 211 H CB -0.013 29.798 29.762 0.082 0.000 1.397 211 H HN 0.373 nan 8.280 nan 0.000 0.516 212 N N -0.409 118.398 118.700 0.179 0.000 2.223 212 N HA -0.163 4.559 4.740 -0.029 0.000 0.185 212 N C 1.494 177.097 175.510 0.156 0.000 1.016 212 N CA 0.678 53.784 53.050 0.093 0.000 0.863 212 N CB -0.028 38.505 38.487 0.077 0.000 0.983 212 N HN 0.199 nan 8.380 nan 0.000 0.429 213 F N 1.743 121.654 119.950 -0.064 0.000 2.084 213 F HA -0.099 4.410 4.527 -0.029 0.000 0.296 213 F C 2.304 178.090 175.800 -0.023 0.000 1.111 213 F CA 1.228 59.151 58.000 -0.128 0.000 1.224 213 F CB -0.962 37.862 39.000 -0.294 0.000 0.991 213 F HN -0.068 nan 8.300 nan 0.000 0.471 214 T N 0.214 114.794 114.554 0.042 0.000 2.833 214 T HA -0.183 4.149 4.350 -0.029 0.000 0.269 214 T C 1.811 176.575 174.700 0.106 0.000 1.054 214 T CA 1.611 63.732 62.100 0.035 0.000 1.135 214 T CB -0.502 68.471 68.868 0.175 0.000 0.869 214 T HN 0.365 nan 8.240 nan 0.000 0.466 215 N N 0.458 119.244 118.700 0.143 0.000 2.142 215 N HA 0.038 4.760 4.740 -0.029 0.000 0.186 215 N C 1.889 177.437 175.510 0.064 0.000 1.023 215 N CA 0.945 54.058 53.050 0.105 0.000 0.852 215 N CB -0.118 38.415 38.487 0.077 0.000 0.998 215 N HN 0.339 nan 8.380 nan 0.000 0.424 216 M N 0.292 119.939 119.600 0.079 0.000 2.319 216 M HA -0.049 4.413 4.480 -0.029 0.000 0.265 216 M C 1.681 178.015 176.300 0.057 0.000 1.068 216 M CA 0.913 56.262 55.300 0.081 0.000 1.118 216 M CB -0.032 32.652 32.600 0.140 0.000 1.395 216 M HN 0.174 nan 8.290 nan 0.000 0.435 217 L N -0.385 120.827 121.223 -0.018 0.000 2.217 217 L HA -0.005 4.317 4.340 -0.029 0.000 0.211 217 L C 1.410 178.307 176.870 0.045 0.000 1.107 217 L CA 0.891 55.683 54.840 -0.080 0.000 0.783 217 L CB -0.435 41.430 42.059 -0.322 0.000 0.919 217 L HN 0.614 nan 8.230 nan 0.000 0.442 218 G N -1.540 107.270 108.800 0.016 0.000 2.134 218 G HA2 -0.280 3.663 3.960 -0.029 0.000 0.209 218 G HA3 -0.280 3.663 3.960 -0.029 0.000 0.209 218 G C -0.220 174.502 174.900 -0.297 0.000 0.993 218 G CA -0.625 44.415 45.100 -0.100 0.000 0.669 218 G HN 0.219 nan 8.290 nan 0.000 0.519 219 Y N 0.792 120.989 120.300 -0.171 0.000 2.326 219 Y HA 0.479 5.012 4.550 -0.028 0.000 0.337 219 Y C 1.807 177.661 175.900 -0.077 0.000 1.023 219 Y CA 0.447 58.411 58.100 -0.225 0.000 1.143 219 Y CB 1.865 40.018 38.460 -0.511 0.000 1.183 219 Y HN 0.220 nan 8.280 nan 0.000 0.485 220 T N -2.162 112.389 114.554 -0.006 0.000 3.015 220 T HA 0.001 4.333 4.350 -0.029 0.000 0.250 220 T C 0.364 175.110 174.700 0.077 0.000 1.057 220 T CA -0.117 62.008 62.100 0.041 0.000 1.066 220 T CB -0.050 68.822 68.868 0.006 0.000 0.959 220 T HN 0.499 nan 8.240 nan 0.000 0.488 221 D N 1.626 122.091 120.400 0.110 0.000 2.472 221 D HA 0.281 4.904 4.640 -0.029 0.000 0.248 221 D C 1.468 177.837 176.300 0.115 0.000 1.174 221 D CA 0.479 54.568 54.000 0.148 0.000 0.883 221 D CB 1.373 42.334 40.800 0.268 0.000 1.149 221 D HN 0.329 nan 8.370 nan 0.000 0.488 222 A N 5.014 127.873 122.820 0.064 0.000 1.903 222 A HA -0.246 4.057 4.320 -0.029 0.000 0.219 222 A C 1.928 179.490 177.584 -0.036 0.000 1.191 222 A CA 1.337 53.372 52.037 -0.003 0.000 0.638 222 A CB -0.288 18.718 19.000 0.010 0.000 0.823 222 A HN 0.650 nan 8.150 nan 0.000 0.451 223 Q N -2.027 117.775 119.800 0.004 0.000 2.230 223 Q HA -0.066 4.256 4.340 -0.029 0.000 0.202 223 Q C 1.810 177.603 176.000 -0.345 0.000 0.963 223 Q CA 0.902 56.643 55.803 -0.103 0.000 0.866 223 Q CB -0.357 28.388 28.738 0.011 0.000 0.931 223 Q HN 0.756 nan 8.270 nan 0.000 0.452 224 F N 1.770 121.420 119.950 -0.499 0.000 2.095 224 F HA -0.236 4.273 4.527 -0.030 0.000 0.298 224 F C 2.094 177.646 175.800 -0.414 0.000 1.104 224 F CA 1.817 59.417 58.000 -0.666 0.000 1.232 224 F CB -0.264 38.516 39.000 -0.367 0.000 0.987 224 F HN 0.014 nan 8.300 nan 0.000 0.475 225 T N -0.040 114.380 114.554 -0.224 0.000 2.759 225 T HA -0.186 4.147 4.350 -0.029 0.000 0.269 225 T C 1.784 176.320 174.700 -0.273 0.000 1.042 225 T CA 1.533 63.487 62.100 -0.245 0.000 1.140 225 T CB -0.278 68.464 68.868 -0.210 0.000 0.864 225 T HN 0.301 nan 8.240 nan 0.000 0.455 226 E N 0.709 120.764 120.200 -0.242 0.000 2.072 226 E HA -0.018 4.314 4.350 -0.029 0.000 0.190 226 E C 2.239 178.736 176.600 -0.172 0.000 0.982 226 E CA 0.549 56.863 56.400 -0.144 0.000 0.803 226 E CB -0.426 29.217 29.700 -0.095 0.000 0.755 226 E HN 0.319 nan 8.360 nan 0.000 0.453 227 L N 0.725 121.738 121.223 -0.349 0.000 2.042 227 L HA -0.192 4.130 4.340 -0.029 0.000 0.210 227 L C 2.415 178.953 176.870 -0.553 0.000 1.076 227 L CA 1.651 56.103 54.840 -0.646 0.000 0.749 227 L CB -0.543 40.953 42.059 -0.938 0.000 0.893 227 L HN 0.081 nan 8.230 nan 0.000 0.432 228 M N -0.593 118.633 119.600 -0.624 0.000 2.082 228 M HA -0.210 4.253 4.480 -0.029 0.000 0.258 228 M C 2.274 178.503 176.300 -0.117 0.000 1.069 228 M CA 1.751 56.796 55.300 -0.425 0.000 1.102 228 M CB -0.382 31.949 32.600 -0.449 0.000 1.336 228 M HN 0.215 nan 8.290 nan 0.000 0.404 229 R N -0.531 119.922 120.500 -0.079 0.000 2.073 229 R HA -0.135 4.188 4.340 -0.029 0.000 0.234 229 R C 2.188 178.514 176.300 0.045 0.000 1.134 229 R CA 1.539 57.660 56.100 0.036 0.000 0.952 229 R CB -1.755 28.562 30.300 0.028 0.000 0.850 229 R HN 0.373 nan 8.270 nan 0.000 0.433 230 L N 0.482 121.696 121.223 -0.015 0.000 2.046 230 L HA -0.178 4.144 4.340 -0.029 0.000 0.208 230 L C 2.303 179.167 176.870 -0.011 0.000 1.077 230 L CA 1.558 56.382 54.840 -0.026 0.000 0.747 230 L CB -0.837 41.171 42.059 -0.085 0.000 0.896 230 L HN 0.074 nan 8.230 nan 0.000 0.432 231 Y N -0.113 120.098 120.300 -0.150 0.000 2.036 231 Y HA -0.291 4.240 4.550 -0.032 0.000 0.273 231 Y C 2.394 178.358 175.900 0.106 0.000 1.135 231 Y CA 2.321 60.389 58.100 -0.053 0.000 1.106 231 Y CB -0.561 37.769 38.460 -0.217 0.000 0.976 231 Y HN 0.139 nan 8.280 nan 0.000 0.483 232 L N -0.755 120.679 121.223 0.352 0.000 2.137 232 L HA -0.339 3.984 4.340 -0.029 0.000 0.213 232 L C 2.218 179.232 176.870 0.240 0.000 1.085 232 L CA 1.908 56.945 54.840 0.328 0.000 0.760 232 L CB -0.895 41.386 42.059 0.370 0.000 0.893 232 L HN 0.336 nan 8.230 nan 0.000 0.434 233 T N 0.031 114.671 114.554 0.143 0.000 2.852 233 T HA -0.014 4.319 4.350 -0.029 0.000 0.256 233 T C 1.798 176.488 174.700 -0.016 0.000 1.038 233 T CA 1.213 63.343 62.100 0.050 0.000 1.141 233 T CB -0.075 68.808 68.868 0.025 0.000 0.869 233 T HN 0.458 nan 8.240 nan 0.000 0.439 234 I N -0.903 119.651 120.570 -0.026 0.000 2.830 234 I HA -0.031 4.122 4.170 -0.029 0.000 0.263 234 I C 1.879 177.926 176.117 -0.117 0.000 1.230 234 I CA 1.482 62.747 61.300 -0.058 0.000 1.480 234 I CB -0.494 37.398 38.000 -0.180 0.000 1.095 234 I HN 0.280 nan 8.210 nan 0.000 0.455 235 H N 0.247 119.239 119.070 -0.130 0.000 2.575 235 H HA 0.187 4.724 4.556 -0.031 0.000 0.267 235 H C 2.239 177.673 175.328 0.177 0.000 0.966 235 H CA 0.421 56.396 56.048 -0.122 0.000 1.165 235 H CB 0.588 30.108 29.762 -0.404 0.000 1.433 235 H HN 0.371 nan 8.280 nan 0.000 0.544 236 S N 0.499 116.347 115.700 0.246 0.000 2.414 236 S HA -0.189 4.263 4.470 -0.029 0.000 0.238 236 S C 0.710 175.522 174.600 0.354 0.000 1.055 236 S CA 1.916 60.257 58.200 0.235 0.000 1.174 236 S CB -0.037 63.155 63.200 -0.012 0.000 1.087 236 S HN 0.513 nan 8.310 nan 0.000 0.428 237 D N -2.201 118.465 120.400 0.443 0.000 2.661 237 D HA 0.401 5.024 4.640 -0.029 0.000 0.228 237 D C -1.081 175.595 176.300 0.627 0.000 1.210 237 D CA -0.471 53.859 54.000 0.550 0.000 0.826 237 D CB 1.094 42.245 40.800 0.584 0.000 1.542 237 D HN 0.286 nan 8.370 nan 0.000 0.447 238 H N 2.885 122.130 119.070 0.292 0.000 2.806 238 H HA 0.170 4.707 4.556 -0.032 0.000 0.218 238 H C -0.376 174.957 175.328 0.009 0.000 1.392 238 H CA -0.003 56.138 56.048 0.154 0.000 1.358 238 H CB 0.456 30.340 29.762 0.203 0.000 1.944 238 H HN 0.749 nan 8.280 nan 0.000 0.530 239 E N -1.206 118.931 120.200 -0.104 0.000 7.265 239 E HA -0.226 4.106 4.350 -0.029 0.000 0.164 239 E C 0.265 176.392 176.600 -0.789 0.000 1.481 239 E CA 1.068 57.284 56.400 -0.306 0.000 2.570 239 E CB -1.097 28.455 29.700 -0.247 0.000 1.722 239 E HN 0.459 nan 8.360 nan 0.000 0.432 240 G N -0.902 107.246 108.800 -1.088 0.000 2.887 240 G HA2 0.277 4.220 3.960 -0.029 0.000 0.211 240 G HA3 0.277 4.220 3.960 -0.029 0.000 0.211 240 G C 1.145 175.732 174.900 -0.522 0.000 1.152 240 G CA 0.459 44.764 45.100 -1.325 0.000 0.769 240 G HN 0.761 nan 8.290 nan 0.000 0.541 241 G N 0.881 109.451 108.800 -0.382 0.000 2.471 241 G HA2 -0.086 3.857 3.960 -0.029 0.000 0.219 241 G HA3 -0.086 3.857 3.960 -0.029 0.000 0.219 241 G C 0.797 175.609 174.900 -0.147 0.000 1.125 241 G CA 0.473 45.414 45.100 -0.265 0.000 0.775 241 G HN 0.667 nan 8.290 nan 0.000 0.548 242 N N -0.869 117.769 118.700 -0.103 0.000 2.513 242 N HA 0.267 4.989 4.740 -0.029 0.000 0.274 242 N C 1.062 176.503 175.510 -0.115 0.000 1.189 242 N CA -0.401 52.582 53.050 -0.112 0.000 0.975 242 N CB 1.666 40.162 38.487 0.015 0.000 1.157 242 N HN -0.177 nan 8.380 nan 0.000 0.465 243 V N 0.786 120.490 119.914 -0.350 0.000 2.324 243 V HA -0.309 3.793 4.120 -0.029 0.000 0.250 243 V C 2.387 178.480 176.094 -0.002 0.000 1.060 243 V CA 2.391 64.571 62.300 -0.200 0.000 1.042 243 V CB -1.230 30.407 31.823 -0.310 0.000 0.650 243 V HN 0.941 nan 8.190 nan 0.000 0.450 244 S N 0.804 116.590 115.700 0.143 0.000 2.387 244 S HA -0.059 4.393 4.470 -0.029 0.000 0.226 244 S C 2.065 176.770 174.600 0.174 0.000 1.026 244 S CA 1.145 59.455 58.200 0.183 0.000 0.972 244 S CB -0.433 62.873 63.200 0.178 0.000 0.814 244 S HN 0.575 nan 8.310 nan 0.000 0.477 245 A N 1.289 124.227 122.820 0.196 0.000 1.929 245 A HA -0.021 4.281 4.320 -0.029 0.000 0.216 245 A C 2.131 179.893 177.584 0.296 0.000 1.176 245 A CA 1.313 53.494 52.037 0.241 0.000 0.628 245 A CB -1.118 17.943 19.000 0.101 0.000 0.816 245 A HN 0.780 nan 8.150 nan 0.000 0.444 246 H N -0.653 118.456 119.070 0.065 0.000 2.428 246 H HA -0.079 4.484 4.556 0.012 0.000 0.296 246 H C 2.027 177.434 175.328 0.132 0.000 1.062 246 H CA 1.359 57.450 56.048 0.071 0.000 1.350 246 H CB 0.291 30.038 29.762 -0.025 0.000 1.403 246 H HN 0.459 nan 8.280 nan 0.000 0.533 247 T N 0.031 114.621 114.554 0.060 0.000 2.652 247 T HA -0.216 4.116 4.350 -0.029 0.000 0.267 247 T C 2.362 177.117 174.700 0.092 0.000 1.039 247 T CA 1.831 63.927 62.100 -0.006 0.000 1.153 247 T CB -0.498 68.360 68.868 -0.017 0.000 0.863 247 T HN 0.527 nan 8.240 nan 0.000 0.428 248 S N 1.071 116.870 115.700 0.166 0.000 2.383 248 S HA -0.232 4.221 4.470 -0.029 0.000 0.229 248 S C 1.901 176.641 174.600 0.233 0.000 1.030 248 S CA 1.730 60.048 58.200 0.196 0.000 1.002 248 S CB -0.748 62.609 63.200 0.263 0.000 0.829 248 S HN 0.701 nan 8.310 nan 0.000 0.467 249 H N 0.995 120.197 119.070 0.220 0.000 2.326 249 H HA 0.086 4.617 4.556 -0.041 0.000 0.301 249 H C 2.023 177.471 175.328 0.199 0.000 1.081 249 H CA 1.605 57.810 56.048 0.261 0.000 1.334 249 H CB -0.462 29.528 29.762 0.380 0.000 1.385 249 H HN 0.326 nan 8.280 nan 0.000 0.504 250 L N -0.038 121.352 121.223 0.279 0.000 2.012 250 L HA -0.121 4.201 4.340 -0.029 0.000 0.210 250 L C 2.168 179.069 176.870 0.053 0.000 1.073 250 L CA 1.442 56.358 54.840 0.127 0.000 0.748 250 L CB -0.703 41.346 42.059 -0.017 0.000 0.891 250 L HN 0.282 nan 8.230 nan 0.000 0.431 251 V N -0.470 119.474 119.914 0.049 0.000 2.535 251 V HA -0.013 4.089 4.120 -0.029 0.000 0.246 251 V C 2.582 178.693 176.094 0.028 0.000 1.045 251 V CA 1.188 63.507 62.300 0.032 0.000 1.058 251 V CB -1.060 30.784 31.823 0.035 0.000 0.689 251 V HN 0.589 nan 8.190 nan 0.000 0.461 252 G N 0.667 109.487 108.800 0.033 0.000 2.513 252 G HA2 -0.371 3.572 3.960 -0.029 0.000 0.219 252 G HA3 -0.371 3.572 3.960 -0.029 0.000 0.219 252 G C 1.860 176.745 174.900 -0.025 0.000 1.160 252 G CA 1.653 46.753 45.100 0.000 0.000 0.767 252 G HN 0.653 nan 8.290 nan 0.000 0.571 253 S N 0.628 116.310 115.700 -0.031 0.000 2.474 253 S HA 0.308 4.760 4.470 -0.029 0.000 0.235 253 S C 2.224 176.840 174.600 0.026 0.000 0.997 253 S CA 1.234 59.428 58.200 -0.010 0.000 0.949 253 S CB -0.167 63.023 63.200 -0.016 0.000 0.766 253 S HN 0.664 nan 8.310 nan 0.000 0.517 254 A N 1.070 123.899 122.820 0.015 0.000 2.251 254 A HA 0.540 4.843 4.320 -0.029 0.000 0.209 254 A C 1.091 178.660 177.584 -0.025 0.000 1.187 254 A CA 0.078 52.120 52.037 0.008 0.000 0.823 254 A CB -0.889 18.113 19.000 0.003 0.000 0.846 254 A HN 0.859 nan 8.150 nan 0.000 0.486 255 L N -0.485 120.727 121.223 -0.017 0.000 3.678 255 L HA -0.201 4.122 4.340 -0.029 0.000 0.425 255 L C 0.117 176.985 176.870 -0.004 0.000 1.240 255 L CA 0.071 54.899 54.840 -0.019 0.000 0.876 255 L CB -2.883 39.118 42.059 -0.096 0.000 1.766 255 L HN 0.218 nan 8.230 nan 0.000 0.917 256 S N 0.438 116.142 115.700 0.008 0.000 2.549 256 S HA 0.271 4.723 4.470 -0.029 0.000 0.283 256 S C 0.604 175.271 174.600 0.111 0.000 1.320 256 S CA -0.161 58.065 58.200 0.044 0.000 1.058 256 S CB 0.790 64.014 63.200 0.040 0.000 0.882 256 S HN 0.539 nan 8.310 nan 0.000 0.498 257 D N 3.065 123.576 120.400 0.185 0.000 2.361 257 D HA 0.122 4.744 4.640 -0.029 0.000 0.239 257 D C -1.851 174.521 176.300 0.119 0.000 1.200 257 D CA -1.333 52.821 54.000 0.257 0.000 0.915 257 D CB -0.010 40.997 40.800 0.346 0.000 1.170 257 D HN 0.125 nan 8.370 nan 0.000 0.444 258 P HA -0.158 nan 4.420 nan 0.000 0.221 258 P C 0.622 177.865 177.300 -0.096 0.000 1.145 258 P CA 1.303 64.344 63.100 -0.098 0.000 0.795 258 P CB -0.151 31.406 31.700 -0.239 0.000 0.775 259 Y N -0.886 119.478 120.300 0.107 0.000 2.206 259 Y HA -0.018 4.510 4.550 -0.037 0.000 0.292 259 Y C 2.531 178.525 175.900 0.157 0.000 1.123 259 Y CA 0.756 58.940 58.100 0.140 0.000 1.142 259 Y CB -1.251 37.270 38.460 0.102 0.000 1.006 259 Y HN -0.217 nan 8.280 nan 0.000 0.518 260 L N -0.267 121.127 121.223 0.284 0.000 2.012 260 L HA -0.258 4.065 4.340 -0.029 0.000 0.210 260 L C 2.528 179.482 176.870 0.140 0.000 1.073 260 L CA 2.007 56.953 54.840 0.176 0.000 0.748 260 L CB -0.952 41.186 42.059 0.131 0.000 0.891 260 L HN 0.337 nan 8.230 nan 0.000 0.431 261 S N -0.669 115.116 115.700 0.141 0.000 2.423 261 S HA -0.192 4.261 4.470 -0.029 0.000 0.231 261 S C 1.874 176.566 174.600 0.153 0.000 1.014 261 S CA 0.680 58.952 58.200 0.120 0.000 0.965 261 S CB -0.663 62.600 63.200 0.106 0.000 0.785 261 S HN 0.373 nan 8.310 nan 0.000 0.495 262 F N 2.846 122.829 119.950 0.054 0.000 2.187 262 F HA 0.343 4.870 4.527 -0.000 0.000 0.295 262 F C 2.449 178.285 175.800 0.061 0.000 1.091 262 F CA 0.486 58.519 58.000 0.054 0.000 1.308 262 F CB -0.836 38.181 39.000 0.029 0.000 1.030 262 F HN 0.274 nan 8.300 nan 0.000 0.487 263 A N 0.218 123.027 122.820 -0.018 0.000 2.014 263 A HA 0.100 4.402 4.320 -0.029 0.000 0.218 263 A C 2.372 179.884 177.584 -0.119 0.000 1.163 263 A CA 1.234 53.200 52.037 -0.118 0.000 0.652 263 A CB -1.386 17.638 19.000 0.039 0.000 0.808 263 A HN 0.442 nan 8.150 nan 0.000 0.449 264 A N 0.220 123.008 122.820 -0.052 0.000 1.908 264 A HA 0.106 4.408 4.320 -0.029 0.000 0.218 264 A C 2.473 180.008 177.584 -0.082 0.000 1.181 264 A CA 2.042 54.051 52.037 -0.046 0.000 0.627 264 A CB -0.994 18.002 19.000 -0.007 0.000 0.818 264 A HN 1.067 nan 8.150 nan 0.000 0.445 265 A N -0.905 121.848 122.820 -0.113 0.000 1.978 265 A HA -0.137 4.165 4.320 -0.029 0.000 0.220 265 A C 2.160 179.619 177.584 -0.208 0.000 1.170 265 A CA 1.934 53.898 52.037 -0.122 0.000 0.636 265 A CB -0.464 18.476 19.000 -0.101 0.000 0.810 265 A HN 0.468 nan 8.150 nan 0.000 0.448 266 M N -0.143 119.257 119.600 -0.333 0.000 2.156 266 M HA -0.088 4.374 4.480 -0.029 0.000 0.264 266 M C 1.342 177.543 176.300 -0.165 0.000 1.067 266 M CA 1.260 56.381 55.300 -0.298 0.000 1.131 266 M CB -1.667 30.723 32.600 -0.349 0.000 1.368 266 M HN 0.540 nan 8.290 nan 0.000 0.416 267 N N -0.020 118.606 118.700 -0.124 0.000 2.521 267 N HA -0.007 4.715 4.740 -0.029 0.000 0.188 267 N C 1.716 177.188 175.510 -0.063 0.000 1.146 267 N CA 0.350 53.349 53.050 -0.084 0.000 0.893 267 N CB -0.018 38.431 38.487 -0.063 0.000 0.975 267 N HN 0.405 nan 8.380 nan 0.000 0.451 268 G N 1.067 109.834 108.800 -0.055 0.000 2.408 268 G HA2 -0.123 3.820 3.960 -0.029 0.000 0.213 268 G HA3 -0.123 3.820 3.960 -0.029 0.000 0.213 268 G C 1.346 176.277 174.900 0.051 0.000 1.177 268 G CA 0.002 45.107 45.100 0.009 0.000 0.802 268 G HN 0.123 nan 8.290 nan 0.000 0.533 269 L N 1.386 122.565 121.223 -0.074 0.000 2.275 269 L HA 0.261 4.583 4.340 -0.029 0.000 0.215 269 L C 2.648 179.388 176.870 -0.218 0.000 1.119 269 L CA 1.466 56.128 54.840 -0.295 0.000 0.790 269 L CB -0.183 41.618 42.059 -0.429 0.000 0.919 269 L HN 0.207 nan 8.230 nan 0.000 0.443 270 A N -0.802 121.943 122.820 -0.126 0.000 2.276 270 A HA 0.381 4.683 4.320 -0.029 0.000 0.212 270 A C 1.269 178.804 177.584 -0.081 0.000 1.230 270 A CA 0.294 52.268 52.037 -0.105 0.000 0.844 270 A CB -1.254 17.676 19.000 -0.116 0.000 0.860 270 A HN 0.367 nan 8.150 nan 0.000 0.486 271 G N 0.526 109.307 108.800 -0.033 0.000 2.365 271 G HA2 0.381 4.323 3.960 -0.029 0.000 0.249 271 G HA3 0.381 4.323 3.960 -0.029 0.000 0.249 271 G C -1.208 173.703 174.900 0.020 0.000 1.288 271 G CA -0.806 44.297 45.100 0.005 0.000 0.887 271 G HN 0.125 nan 8.290 nan 0.000 0.524 272 P HA -0.117 nan 4.420 nan 0.000 0.217 272 P C 1.662 178.992 177.300 0.050 0.000 1.148 272 P CA 0.457 63.572 63.100 0.026 0.000 0.828 272 P CB 0.280 31.989 31.700 0.015 0.000 0.783 273 L N -3.187 118.068 121.223 0.053 0.000 2.558 273 L HA 0.089 4.411 4.340 -0.029 0.000 0.225 273 L C 1.592 178.536 176.870 0.124 0.000 1.128 273 L CA 0.958 55.833 54.840 0.058 0.000 0.868 273 L CB -1.078 40.996 42.059 0.025 0.000 1.006 273 L HN 0.069 nan 8.230 nan 0.000 0.454 274 H N -1.743 117.322 119.070 -0.008 0.000 3.766 274 H HA 0.412 4.942 4.556 -0.043 0.000 0.238 274 H C 1.585 176.934 175.328 0.034 0.000 1.565 274 H CA 0.264 56.307 56.048 -0.010 0.000 1.479 274 H CB -0.122 29.607 29.762 -0.056 0.000 0.719 274 H HN -0.163 nan 8.280 nan 0.000 0.717 275 G N 0.478 109.013 108.800 -0.443 0.000 2.462 275 G HA2 -0.209 3.733 3.960 -0.029 0.000 0.220 275 G HA3 -0.209 3.733 3.960 -0.029 0.000 0.220 275 G C 1.393 176.316 174.900 0.038 0.000 1.121 275 G CA 0.864 45.792 45.100 -0.287 0.000 0.758 275 G HN 0.379 nan 8.290 nan 0.000 0.559 276 L N 1.194 122.419 121.223 0.004 0.000 2.551 276 L HA 0.134 4.456 4.340 -0.029 0.000 0.230 276 L C 2.840 179.785 176.870 0.125 0.000 1.163 276 L CA 1.114 55.998 54.840 0.074 0.000 0.826 276 L CB -0.259 41.808 42.059 0.014 0.000 0.943 276 L HN 0.240 nan 8.230 nan 0.000 0.452 277 A N -1.160 121.743 122.820 0.138 0.000 2.067 277 A HA -0.173 4.129 4.320 -0.029 0.000 0.219 277 A C 2.104 179.801 177.584 0.189 0.000 1.158 277 A CA 1.189 53.312 52.037 0.145 0.000 0.661 277 A CB -0.529 18.551 19.000 0.135 0.000 0.801 277 A HN 0.516 nan 8.150 nan 0.000 0.452 278 N N 0.112 118.958 118.700 0.244 0.000 2.021 278 N HA -0.258 4.465 4.740 -0.029 0.000 0.198 278 N C 1.958 177.667 175.510 0.332 0.000 1.041 278 N CA 2.053 55.282 53.050 0.298 0.000 0.862 278 N CB -0.473 38.231 38.487 0.362 0.000 1.048 278 N HN 0.799 nan 8.380 nan 0.000 0.427 279 Q N 0.487 120.466 119.800 0.298 0.000 2.079 279 Q HA -0.116 4.207 4.340 -0.029 0.000 0.200 279 Q C 1.314 177.434 176.000 0.201 0.000 0.974 279 Q CA 1.103 57.046 55.803 0.234 0.000 0.840 279 Q CB 0.091 28.940 28.738 0.185 0.000 0.898 279 Q HN 0.256 nan 8.270 nan 0.000 0.430 280 E N 0.152 120.464 120.200 0.187 0.000 2.106 280 E HA -0.126 4.206 4.350 -0.029 0.000 0.192 280 E C 2.234 178.956 176.600 0.205 0.000 0.984 280 E CA 0.965 57.465 56.400 0.167 0.000 0.806 280 E CB -0.287 29.481 29.700 0.115 0.000 0.750 280 E HN 0.246 nan 8.360 nan 0.000 0.458 281 V N 1.421 121.455 119.914 0.201 0.000 2.252 281 V HA -0.270 3.832 4.120 -0.029 0.000 0.249 281 V C 2.494 178.784 176.094 0.327 0.000 1.056 281 V CA 1.648 64.096 62.300 0.245 0.000 1.022 281 V CB -0.493 31.461 31.823 0.218 0.000 0.641 281 V HN 0.151 nan 8.190 nan 0.000 0.445 282 L N -0.665 120.730 121.223 0.286 0.000 2.093 282 L HA -0.084 4.239 4.340 -0.029 0.000 0.208 282 L C 2.297 179.289 176.870 0.203 0.000 1.085 282 L CA 1.471 56.464 54.840 0.254 0.000 0.755 282 L CB -0.418 41.807 42.059 0.278 0.000 0.904 282 L HN 0.136 nan 8.230 nan 0.000 0.435 283 V N -1.951 118.083 119.914 0.199 0.000 2.407 283 V HA -0.312 3.791 4.120 -0.029 0.000 0.248 283 V C 2.071 178.306 176.094 0.235 0.000 1.055 283 V CA 1.880 64.286 62.300 0.177 0.000 1.049 283 V CB -0.795 31.131 31.823 0.170 0.000 0.662 283 V HN 0.653 nan 8.190 nan 0.000 0.455 284 W N -0.009 121.350 121.300 0.099 0.000 2.379 284 W HA -0.105 4.538 4.660 -0.027 0.000 0.307 284 W C 2.099 178.666 176.519 0.080 0.000 1.200 284 W CA 1.160 58.573 57.345 0.112 0.000 1.297 284 W CB -0.313 29.222 29.460 0.125 0.000 1.140 284 W HN 0.117 nan 8.180 nan 0.000 0.507 285 L N 0.124 121.523 121.223 0.294 0.000 2.012 285 L HA -0.231 4.092 4.340 -0.029 0.000 0.210 285 L C 2.514 179.353 176.870 -0.050 0.000 1.073 285 L CA 2.425 57.314 54.840 0.081 0.000 0.748 285 L CB -1.557 40.613 42.059 0.185 0.000 0.891 285 L HN -0.091 nan 8.230 nan 0.000 0.431 286 T N -1.738 112.829 114.554 0.023 0.000 2.746 286 T HA -0.248 4.084 4.350 -0.029 0.000 0.267 286 T C 1.830 176.493 174.700 -0.060 0.000 1.039 286 T CA 1.465 63.562 62.100 -0.005 0.000 1.142 286 T CB -0.075 68.814 68.868 0.035 0.000 0.866 286 T HN 0.237 nan 8.240 nan 0.000 0.444 287 Q N 0.721 120.485 119.800 -0.061 0.000 2.084 287 Q HA -0.051 4.272 4.340 -0.029 0.000 0.202 287 Q C 2.115 177.968 176.000 -0.246 0.000 0.978 287 Q CA 1.231 56.985 55.803 -0.082 0.000 0.844 287 Q CB -0.749 27.986 28.738 -0.005 0.000 0.898 287 Q HN 0.452 nan 8.270 nan 0.000 0.426 288 L N 0.430 121.349 121.223 -0.507 0.000 1.970 288 L HA -0.233 4.089 4.340 -0.029 0.000 0.212 288 L C 2.233 178.755 176.870 -0.580 0.000 1.071 288 L CA 2.274 56.504 54.840 -1.017 0.000 0.751 288 L CB -0.970 40.488 42.059 -1.001 0.000 0.889 288 L HN 0.327 nan 8.230 nan 0.000 0.432 289 Q N -0.537 119.063 119.800 -0.332 0.000 2.112 289 Q HA -0.296 4.027 4.340 -0.029 0.000 0.206 289 Q C 2.392 178.307 176.000 -0.142 0.000 0.987 289 Q CA 2.586 58.274 55.803 -0.191 0.000 0.858 289 Q CB -0.160 28.513 28.738 -0.109 0.000 0.905 289 Q HN 0.519 nan 8.270 nan 0.000 0.420 290 K N -0.140 120.188 120.400 -0.121 0.000 2.001 290 K HA -0.191 4.112 4.320 -0.029 0.000 0.208 290 K C 1.935 178.499 176.600 -0.059 0.000 1.048 290 K CA 1.579 57.825 56.287 -0.068 0.000 0.932 290 K CB 0.017 32.490 32.500 -0.044 0.000 0.715 290 K HN 0.125 nan 8.250 nan 0.000 0.437 291 E N -0.616 119.539 120.200 -0.076 0.000 2.086 291 E HA -0.065 4.268 4.350 -0.029 0.000 0.190 291 E C 1.442 178.046 176.600 0.006 0.000 0.975 291 E CA 0.551 56.958 56.400 0.012 0.000 0.813 291 E CB 0.479 30.271 29.700 0.153 0.000 0.768 291 E HN 0.046 nan 8.360 nan 0.000 0.457 292 V N -0.193 119.624 119.914 -0.161 0.000 3.660 292 V HA 0.286 4.388 4.120 -0.029 0.000 0.276 292 V C 0.292 176.306 176.094 -0.133 0.000 1.317 292 V CA 0.728 62.933 62.300 -0.158 0.000 1.097 292 V CB 0.326 31.912 31.823 -0.396 0.000 0.863 292 V HN 0.488 nan 8.190 nan 0.000 0.438 293 G N 0.716 109.438 108.800 -0.131 0.000 2.777 293 G HA2 -0.192 3.750 3.960 -0.029 0.000 0.686 293 G HA3 -0.192 3.750 3.960 -0.029 0.000 0.686 293 G C 0.085 174.937 174.900 -0.079 0.000 1.177 293 G CA 0.005 45.059 45.100 -0.077 0.000 0.775 293 G HN 0.262 nan 8.290 nan 0.000 0.613 294 K N 0.491 120.859 120.400 -0.053 0.000 2.220 294 K HA -0.241 4.061 4.320 -0.029 0.000 0.229 294 K C 1.506 178.087 176.600 -0.032 0.000 0.800 294 K CA 2.685 58.950 56.287 -0.036 0.000 0.965 294 K CB -0.280 32.209 32.500 -0.018 0.000 0.560 294 K HN 0.967 nan 8.250 nan 0.000 0.785 295 D N 0.596 120.985 120.400 -0.019 0.000 2.493 295 D HA 0.208 4.830 4.640 -0.029 0.000 0.235 295 D C -0.213 176.079 176.300 -0.013 0.000 1.117 295 D CA -0.487 53.507 54.000 -0.010 0.000 0.930 295 D CB 0.191 40.994 40.800 0.005 0.000 1.010 295 D HN 0.066 nan 8.370 nan 0.000 0.514 296 V N 0.383 120.283 119.914 -0.023 0.000 3.036 296 V HA 0.519 4.621 4.120 -0.029 0.000 0.308 296 V C 0.980 177.072 176.094 -0.004 0.000 1.070 296 V CA -1.001 61.287 62.300 -0.019 0.000 1.056 296 V CB 1.119 32.919 31.823 -0.038 0.000 1.084 296 V HN 0.583 nan 8.190 nan 0.000 0.471 297 S N -0.216 115.486 115.700 0.005 0.000 2.652 297 S HA 0.256 4.709 4.470 -0.029 0.000 0.270 297 S C 0.404 175.016 174.600 0.019 0.000 1.243 297 S CA -0.419 57.788 58.200 0.013 0.000 0.999 297 S CB 1.076 64.286 63.200 0.016 0.000 0.973 297 S HN 0.710 nan 8.310 nan 0.000 0.544 298 D N 0.290 120.703 120.400 0.022 0.000 2.389 298 D HA -0.065 4.558 4.640 -0.029 0.000 0.221 298 D C 1.327 177.651 176.300 0.040 0.000 0.974 298 D CA 0.976 54.993 54.000 0.028 0.000 0.923 298 D CB -0.061 40.754 40.800 0.024 0.000 0.892 298 D HN 0.828 nan 8.370 nan 0.000 0.518 299 E N 0.178 120.402 120.200 0.040 0.000 2.201 299 E HA -0.028 4.304 4.350 -0.029 0.000 0.193 299 E C 1.778 178.416 176.600 0.064 0.000 0.957 299 E CA 0.107 56.538 56.400 0.051 0.000 0.858 299 E CB 0.338 30.062 29.700 0.040 0.000 0.816 299 E HN 0.008 nan 8.360 nan 0.000 0.475 300 K N 0.467 120.899 120.400 0.054 0.000 2.167 300 K HA -0.066 4.236 4.320 -0.029 0.000 0.203 300 K C 2.229 178.886 176.600 0.095 0.000 1.052 300 K CA 0.285 56.612 56.287 0.067 0.000 0.956 300 K CB 0.063 32.592 32.500 0.048 0.000 0.735 300 K HN 0.076 nan 8.250 nan 0.000 0.451 301 L N 1.623 122.887 121.223 0.069 0.000 2.081 301 L HA -0.203 4.119 4.340 -0.029 0.000 0.212 301 L C 2.462 179.393 176.870 0.101 0.000 1.080 301 L CA 1.690 56.567 54.840 0.063 0.000 0.754 301 L CB -0.307 41.774 42.059 0.037 0.000 0.893 301 L HN 0.133 nan 8.230 nan 0.000 0.433 302 R N -1.073 119.486 120.500 0.099 0.000 2.119 302 R HA -0.112 4.210 4.340 -0.029 0.000 0.222 302 R C 1.729 178.146 176.300 0.195 0.000 1.088 302 R CA 1.239 57.408 56.100 0.115 0.000 0.984 302 R CB -0.107 30.270 30.300 0.129 0.000 0.884 302 R HN 0.327 nan 8.270 nan 0.000 0.447 303 D N -0.431 120.079 120.400 0.183 0.000 2.144 303 D HA -0.174 4.449 4.640 -0.029 0.000 0.200 303 D C 1.342 177.722 176.300 0.133 0.000 0.978 303 D CA 1.059 55.165 54.000 0.176 0.000 0.833 303 D CB -0.189 40.684 40.800 0.122 0.000 0.961 303 D HN 0.244 nan 8.370 nan 0.000 0.470 304 Y N 1.090 121.416 120.300 0.044 0.000 2.133 304 Y HA -0.087 4.445 4.550 -0.030 0.000 0.287 304 Y C 2.289 178.227 175.900 0.062 0.000 1.134 304 Y CA 1.094 59.188 58.100 -0.011 0.000 1.133 304 Y CB -0.228 38.151 38.460 -0.135 0.000 0.987 304 Y HN -0.102 nan 8.280 nan 0.000 0.502 305 I N -1.631 119.065 120.570 0.211 0.000 2.194 305 I HA -0.392 3.760 4.170 -0.029 0.000 0.246 305 I C 1.926 178.050 176.117 0.011 0.000 1.093 305 I CA 1.786 63.179 61.300 0.155 0.000 1.355 305 I CB -0.638 37.364 38.000 0.004 0.000 1.046 305 I HN 0.336 nan 8.210 nan 0.000 0.413 306 W N 1.126 122.449 121.300 0.039 0.000 2.467 306 W HA -0.119 4.524 4.660 -0.028 0.000 0.275 306 W C 2.534 179.038 176.519 -0.025 0.000 1.239 306 W CA 0.871 58.217 57.345 0.003 0.000 1.266 306 W CB -0.373 29.082 29.460 -0.008 0.000 1.112 306 W HN 0.227 nan 8.180 nan 0.000 0.576 307 N N -0.279 118.514 118.700 0.155 0.000 2.244 307 N HA -0.149 4.574 4.740 -0.029 0.000 0.183 307 N C 1.284 176.812 175.510 0.029 0.000 1.016 307 N CA 1.849 54.910 53.050 0.018 0.000 0.866 307 N CB -0.180 38.194 38.487 -0.188 0.000 0.980 307 N HN 0.035 nan 8.380 nan 0.000 0.430 308 T N 1.682 116.276 114.554 0.067 0.000 2.732 308 T HA 0.005 4.338 4.350 -0.029 0.000 0.261 308 T C 2.080 176.845 174.700 0.107 0.000 1.040 308 T CA 0.876 63.053 62.100 0.128 0.000 1.145 308 T CB -0.183 68.858 68.868 0.289 0.000 0.866 308 T HN 0.146 nan 8.240 nan 0.000 0.427 309 L N 1.189 122.478 121.223 0.109 0.000 2.046 309 L HA -0.103 4.220 4.340 -0.029 0.000 0.208 309 L C 2.258 179.235 176.870 0.178 0.000 1.077 309 L CA 1.399 56.308 54.840 0.115 0.000 0.747 309 L CB -0.737 41.370 42.059 0.079 0.000 0.896 309 L HN 0.344 nan 8.230 nan 0.000 0.432 310 N N -0.893 117.947 118.700 0.234 0.000 2.520 310 N HA -0.103 4.620 4.740 -0.029 0.000 0.185 310 N C 1.291 176.850 175.510 0.081 0.000 1.068 310 N CA 0.654 53.792 53.050 0.148 0.000 0.911 310 N CB 0.061 38.621 38.487 0.122 0.000 0.961 310 N HN 0.205 nan 8.380 nan 0.000 0.446 311 S N -0.415 115.331 115.700 0.076 0.000 2.556 311 S HA 0.165 4.618 4.470 -0.029 0.000 0.216 311 S C 1.211 175.839 174.600 0.048 0.000 0.970 311 S CA 0.170 58.401 58.200 0.051 0.000 0.912 311 S CB 0.678 63.906 63.200 0.047 0.000 0.790 311 S HN 0.540 nan 8.310 nan 0.000 0.504 312 G N 2.045 110.877 108.800 0.053 0.000 2.198 312 G HA2 -0.279 3.663 3.960 -0.029 0.000 0.260 312 G HA3 -0.279 3.663 3.960 -0.029 0.000 0.260 312 G C 0.056 174.978 174.900 0.036 0.000 1.025 312 G CA 0.132 45.257 45.100 0.041 0.000 0.769 312 G HN 0.406 nan 8.290 nan 0.000 0.507 313 R N -1.671 118.855 120.500 0.043 0.000 2.691 313 R HA 0.778 5.101 4.340 -0.029 0.000 0.259 313 R C 0.136 176.442 176.300 0.011 0.000 1.048 313 R CA -0.675 55.447 56.100 0.038 0.000 1.086 313 R CB 1.626 31.968 30.300 0.070 0.000 1.166 313 R HN 0.136 nan 8.270 nan 0.000 0.526 314 V N 1.275 121.179 119.914 -0.016 0.000 2.630 314 V HA 0.330 4.433 4.120 -0.029 0.000 0.305 314 V C -0.703 175.297 176.094 -0.157 0.000 1.046 314 V CA -0.763 61.498 62.300 -0.064 0.000 0.934 314 V CB 2.163 33.959 31.823 -0.045 0.000 1.003 314 V HN 0.403 nan 8.190 nan 0.000 0.451 315 V N 7.790 127.569 119.914 -0.224 0.000 2.389 315 V HA 0.284 4.387 4.120 -0.029 0.000 0.264 315 V C -2.069 173.810 176.094 -0.358 0.000 1.049 315 V CA -1.448 60.578 62.300 -0.457 0.000 0.932 315 V CB 1.014 32.560 31.823 -0.461 0.000 1.011 315 V HN 0.774 nan 8.190 nan 0.000 0.475 316 P HA 0.302 nan 4.420 nan 0.000 0.275 316 P C 0.952 178.239 177.300 -0.021 0.000 1.228 316 P CA 0.675 63.661 63.100 -0.190 0.000 0.786 316 P CB 1.040 32.643 31.700 -0.162 0.000 0.927 317 G N 0.545 109.368 108.800 0.037 0.000 2.179 317 G HA2 -0.252 3.690 3.960 -0.029 0.000 0.260 317 G HA3 -0.252 3.690 3.960 -0.029 0.000 0.260 317 G C -0.413 174.430 174.900 -0.095 0.000 0.977 317 G CA -0.135 44.987 45.100 0.037 0.000 0.641 317 G HN 0.506 nan 8.290 nan 0.000 0.533 318 Y N 0.381 120.640 120.300 -0.067 0.000 2.393 318 Y HA 0.543 5.075 4.550 -0.029 0.000 0.341 318 Y C 0.898 176.779 175.900 -0.032 0.000 0.988 318 Y CA 0.302 58.362 58.100 -0.066 0.000 1.078 318 Y CB 2.168 40.551 38.460 -0.128 0.000 1.203 318 Y HN 1.151 nan 8.280 nan 0.000 0.453 319 G N 2.152 111.009 108.800 0.094 0.000 2.661 319 G HA2 0.029 3.971 3.960 -0.029 0.000 0.685 319 G HA3 0.029 3.971 3.960 -0.029 0.000 0.685 319 G C -1.808 173.195 174.900 0.172 0.000 1.298 319 G CA -0.839 44.326 45.100 0.108 0.000 0.855 319 G HN 0.914 nan 8.290 nan 0.000 0.560 320 H N -0.844 118.254 119.070 0.046 0.000 3.094 320 H HA 0.517 5.056 4.556 -0.028 0.000 0.335 320 H C 0.833 176.190 175.328 0.048 0.000 1.254 320 H CA 0.277 56.358 56.048 0.055 0.000 1.240 320 H CB 1.553 31.357 29.762 0.071 0.000 1.936 320 H HN 1.303 nan 8.280 nan 0.000 0.536 321 A N 2.830 125.422 122.820 -0.380 0.000 2.167 321 A HA 0.091 4.393 4.320 -0.029 0.000 0.214 321 A C 1.043 178.636 177.584 0.016 0.000 1.151 321 A CA 1.743 53.690 52.037 -0.151 0.000 0.735 321 A CB 0.137 19.020 19.000 -0.194 0.000 0.802 321 A HN 0.276 nan 8.150 nan 0.000 0.467 322 V N -1.587 118.471 119.914 0.239 0.000 3.165 322 V HA 0.222 4.325 4.120 -0.029 0.000 0.231 322 V C 0.813 177.032 176.094 0.208 0.000 1.365 322 V CA -0.278 62.148 62.300 0.211 0.000 1.286 322 V CB -0.487 31.428 31.823 0.154 0.000 1.081 322 V HN 0.343 nan 8.190 nan 0.000 0.477 323 L N 1.535 122.935 121.223 0.295 0.000 2.456 323 L HA 0.218 4.540 4.340 -0.029 0.000 0.272 323 L C 1.316 178.264 176.870 0.130 0.000 1.189 323 L CA 0.300 55.185 54.840 0.076 0.000 0.846 323 L CB 0.409 42.413 42.059 -0.092 0.000 1.111 323 L HN 0.180 nan 8.230 nan 0.000 0.475 324 R N 2.068 122.621 120.500 0.088 0.000 2.535 324 R HA 0.274 4.596 4.340 -0.029 0.000 0.323 324 R C -0.388 175.999 176.300 0.145 0.000 0.979 324 R CA -0.004 56.178 56.100 0.137 0.000 1.120 324 R CB 0.538 30.895 30.300 0.094 0.000 1.306 324 R HN 0.529 nan 8.270 nan 0.000 0.540 325 K N 0.015 120.429 120.400 0.024 0.000 2.197 325 K HA 0.391 4.694 4.320 -0.029 0.000 0.247 325 K C -0.254 176.261 176.600 -0.143 0.000 1.077 325 K CA -0.757 55.406 56.287 -0.206 0.000 0.882 325 K CB 0.486 32.835 32.500 -0.251 0.000 1.396 325 K HN -0.302 nan 8.250 nan 0.000 0.482 326 T N 2.119 116.498 114.554 -0.292 0.000 2.853 326 T HA -0.034 4.298 4.350 -0.029 0.000 0.298 326 T C -0.032 174.603 174.700 -0.110 0.000 0.978 326 T CA 0.121 62.130 62.100 -0.153 0.000 1.152 326 T CB 0.074 68.844 68.868 -0.162 0.000 0.914 326 T HN 0.292 nan 8.240 nan 0.000 0.539 327 D N 4.635 124.978 120.400 -0.096 0.000 2.520 327 D HA -0.007 4.615 4.640 -0.029 0.000 0.243 327 D C -1.148 175.136 176.300 -0.027 0.000 1.160 327 D CA -1.830 52.123 54.000 -0.077 0.000 0.877 327 D CB 1.155 41.904 40.800 -0.085 0.000 1.150 327 D HN 0.191 nan 8.370 nan 0.000 0.494 328 P HA -0.143 nan 4.420 nan 0.000 0.220 328 P C 0.998 178.265 177.300 -0.055 0.000 1.144 328 P CA 1.082 64.159 63.100 -0.039 0.000 0.800 328 P CB 0.191 31.865 31.700 -0.044 0.000 0.772 329 R N -2.291 118.161 120.500 -0.079 0.000 2.236 329 R HA -0.080 4.242 4.340 -0.029 0.000 0.208 329 R C 2.329 178.528 176.300 -0.169 0.000 1.036 329 R CA 0.661 56.666 56.100 -0.159 0.000 1.001 329 R CB -0.697 29.454 30.300 -0.249 0.000 0.896 329 R HN 0.257 nan 8.270 nan 0.000 0.464 330 Y N 1.385 121.568 120.300 -0.196 0.000 2.153 330 Y HA -0.164 4.367 4.550 -0.031 0.000 0.289 330 Y C 2.249 178.023 175.900 -0.209 0.000 1.127 330 Y CA 1.797 59.790 58.100 -0.179 0.000 1.131 330 Y CB -0.286 38.066 38.460 -0.182 0.000 0.995 330 Y HN -0.128 nan 8.280 nan 0.000 0.505 331 T N -0.407 114.112 114.554 -0.058 0.000 2.699 331 T HA -0.329 4.004 4.350 -0.029 0.000 0.268 331 T C 2.056 176.652 174.700 -0.173 0.000 1.036 331 T CA 1.579 63.628 62.100 -0.086 0.000 1.147 331 T CB -1.212 67.653 68.868 -0.005 0.000 0.862 331 T HN 0.645 nan 8.240 nan 0.000 0.446 332 C N 1.360 120.563 119.300 -0.161 0.000 2.429 332 C HA -0.083 4.360 4.460 -0.029 0.000 0.277 332 C C 2.770 177.635 174.990 -0.208 0.000 1.262 332 C CA 0.927 59.862 59.018 -0.139 0.000 1.733 332 C CB -1.263 26.414 27.740 -0.105 0.000 2.010 332 C HN 0.567 nan 8.230 nan 0.000 0.483 333 Q N -0.207 119.368 119.800 -0.376 0.000 2.079 333 Q HA -0.180 4.143 4.340 -0.029 0.000 0.200 333 Q C 2.456 177.988 176.000 -0.780 0.000 0.974 333 Q CA 1.494 56.977 55.803 -0.534 0.000 0.840 333 Q CB -0.352 28.060 28.738 -0.544 0.000 0.898 333 Q HN 0.684 nan 8.270 nan 0.000 0.430 334 R N 1.085 120.969 120.500 -1.028 0.000 2.127 334 R HA -0.206 4.117 4.340 -0.029 0.000 0.238 334 R C 1.967 178.146 176.300 -0.203 0.000 1.134 334 R CA 1.542 57.287 56.100 -0.591 0.000 0.975 334 R CB 0.024 30.128 30.300 -0.327 0.000 0.865 334 R HN 0.294 nan 8.270 nan 0.000 0.447 335 E N -0.587 119.520 120.200 -0.155 0.000 2.046 335 E HA -0.198 4.134 4.350 -0.029 0.000 0.190 335 E C 1.664 178.238 176.600 -0.044 0.000 0.982 335 E CA 0.975 57.339 56.400 -0.060 0.000 0.800 335 E CB -0.192 29.488 29.700 -0.033 0.000 0.756 335 E HN 0.355 nan 8.360 nan 0.000 0.449 336 F N 1.157 121.013 119.950 -0.157 0.000 2.120 336 F HA -0.222 4.289 4.527 -0.027 0.000 0.300 336 F C 2.016 177.752 175.800 -0.107 0.000 1.095 336 F CA 1.766 59.740 58.000 -0.043 0.000 1.249 336 F CB -0.263 38.691 39.000 -0.077 0.000 0.995 336 F HN 0.085 nan 8.300 nan 0.000 0.480 337 A N 0.130 122.899 122.820 -0.086 0.000 1.929 337 A HA -0.042 4.260 4.320 -0.029 0.000 0.216 337 A C 2.210 179.461 177.584 -0.555 0.000 1.176 337 A CA 1.276 53.030 52.037 -0.471 0.000 0.628 337 A CB -1.037 17.322 19.000 -1.067 0.000 0.816 337 A HN 0.453 nan 8.150 nan 0.000 0.444 338 L N -1.176 119.857 121.223 -0.316 0.000 2.127 338 L HA -0.185 4.137 4.340 -0.029 0.000 0.211 338 L C 2.472 179.246 176.870 -0.159 0.000 1.089 338 L CA 1.422 56.214 54.840 -0.080 0.000 0.757 338 L CB -0.297 41.774 42.059 0.020 0.000 0.899 338 L HN 0.201 nan 8.230 nan 0.000 0.434 339 K N -1.500 118.726 120.400 -0.289 0.000 2.128 339 K HA 0.022 4.325 4.320 -0.029 0.000 0.202 339 K C 1.994 178.189 176.600 -0.675 0.000 1.050 339 K CA 1.100 57.080 56.287 -0.513 0.000 0.966 339 K CB 0.071 32.155 32.500 -0.694 0.000 0.759 339 K HN 0.298 nan 8.250 nan 0.000 0.454 340 H N -1.402 117.441 119.070 -0.378 0.000 2.695 340 H HA 0.240 4.778 4.556 -0.029 0.000 0.267 340 H C 0.341 175.476 175.328 -0.322 0.000 0.973 340 H CA 0.620 56.462 56.048 -0.344 0.000 1.223 340 H CB 0.663 30.127 29.762 -0.497 0.000 1.442 340 H HN 0.007 nan 8.280 nan 0.000 0.478 341 L N -0.631 120.398 121.223 -0.324 0.000 3.083 341 L HA 0.438 4.761 4.340 -0.029 0.000 0.286 341 L C -2.351 174.416 176.870 -0.172 0.000 1.307 341 L CA -1.444 53.098 54.840 -0.497 0.000 0.897 341 L CB 1.048 42.301 42.059 -1.342 0.000 1.306 341 L HN -0.227 nan 8.230 nan 0.000 0.569 342 P HA -0.139 nan 4.420 nan 0.000 0.223 342 P C 0.910 178.475 177.300 0.442 0.000 1.151 342 P CA 1.243 64.520 63.100 0.294 0.000 0.787 342 P CB 0.072 31.886 31.700 0.190 0.000 0.788 343 H N -0.124 119.067 119.070 0.202 0.000 2.586 343 H HA 0.154 4.692 4.556 -0.029 0.000 0.273 343 H C -0.442 175.000 175.328 0.191 0.000 0.997 343 H CA -0.865 55.285 56.048 0.169 0.000 1.177 343 H CB -0.905 28.929 29.762 0.120 0.000 1.471 343 H HN 0.011 nan 8.280 nan 0.000 0.538 344 D N 1.593 122.169 120.400 0.294 0.000 2.434 344 D HA -0.007 4.615 4.640 -0.029 0.000 0.252 344 D C -1.384 175.053 176.300 0.227 0.000 1.185 344 D CA -1.267 52.874 54.000 0.235 0.000 0.886 344 D CB 1.370 42.347 40.800 0.294 0.000 1.148 344 D HN 0.119 nan 8.370 nan 0.000 0.483 345 P HA -0.216 nan 4.420 nan 0.000 0.216 345 P C 1.369 178.727 177.300 0.096 0.000 1.153 345 P CA 1.152 64.307 63.100 0.092 0.000 0.858 345 P CB 0.053 31.781 31.700 0.048 0.000 0.789 346 M N -2.177 117.502 119.600 0.131 0.000 2.175 346 M HA -0.071 4.392 4.480 -0.029 0.000 0.264 346 M C 2.040 178.436 176.300 0.161 0.000 1.063 346 M CA 1.560 56.939 55.300 0.131 0.000 1.119 346 M CB -0.649 32.042 32.600 0.151 0.000 1.377 346 M HN -0.197 nan 8.290 nan 0.000 0.415 347 F N 0.327 120.317 119.950 0.068 0.000 2.102 347 F HA -0.256 4.253 4.527 -0.030 0.000 0.298 347 F C 2.045 177.891 175.800 0.077 0.000 1.105 347 F CA 1.527 59.563 58.000 0.061 0.000 1.239 347 F CB -0.049 39.003 39.000 0.086 0.000 0.991 347 F HN -0.027 nan 8.300 nan 0.000 0.474 348 K N 0.088 120.371 120.400 -0.195 0.000 2.148 348 K HA -0.170 4.133 4.320 -0.029 0.000 0.204 348 K C 1.870 178.382 176.600 -0.147 0.000 1.050 348 K CA 1.207 57.326 56.287 -0.281 0.000 0.942 348 K CB -0.284 32.172 32.500 -0.074 0.000 0.724 348 K HN 0.269 nan 8.250 nan 0.000 0.446 349 L N 0.667 121.860 121.223 -0.049 0.000 2.017 349 L HA -0.151 4.171 4.340 -0.029 0.000 0.208 349 L C 1.888 178.783 176.870 0.042 0.000 1.073 349 L CA 1.538 56.380 54.840 0.003 0.000 0.745 349 L CB -0.361 41.712 42.059 0.023 0.000 0.894 349 L HN -0.118 nan 8.230 nan 0.000 0.432 350 V N 0.195 120.133 119.914 0.040 0.000 2.407 350 V HA -0.262 3.841 4.120 -0.029 0.000 0.248 350 V C 2.775 178.945 176.094 0.128 0.000 1.055 350 V CA 1.542 63.893 62.300 0.085 0.000 1.049 350 V CB -1.347 30.455 31.823 -0.034 0.000 0.662 350 V HN 0.611 nan 8.190 nan 0.000 0.455 351 A N -1.026 121.782 122.820 -0.020 0.000 2.015 351 A HA -0.240 4.062 4.320 -0.029 0.000 0.219 351 A C 2.227 179.892 177.584 0.136 0.000 1.163 351 A CA 1.732 53.800 52.037 0.051 0.000 0.646 351 A CB -0.379 18.486 19.000 -0.225 0.000 0.806 351 A HN 0.587 nan 8.150 nan 0.000 0.448 352 Q N -1.189 118.656 119.800 0.076 0.000 2.354 352 Q HA 0.020 4.343 4.340 -0.029 0.000 0.203 352 Q C 1.583 177.657 176.000 0.123 0.000 0.933 352 Q CA 0.419 56.269 55.803 0.078 0.000 0.901 352 Q CB -0.023 28.734 28.738 0.032 0.000 1.007 352 Q HN 0.470 nan 8.270 nan 0.000 0.495 353 L N -0.068 121.262 121.223 0.179 0.000 2.072 353 L HA -0.146 4.176 4.340 -0.029 0.000 0.205 353 L C 2.020 179.067 176.870 0.293 0.000 1.079 353 L CA 1.660 56.626 54.840 0.210 0.000 0.752 353 L CB -1.005 41.223 42.059 0.281 0.000 0.906 353 L HN 0.337 nan 8.230 nan 0.000 0.436 354 Y N 0.242 120.703 120.300 0.269 0.000 2.283 354 Y HA -0.368 4.165 4.550 -0.028 0.000 0.285 354 Y C 2.247 178.268 175.900 0.202 0.000 1.176 354 Y CA 1.224 59.503 58.100 0.298 0.000 1.229 354 Y CB 0.175 38.841 38.460 0.343 0.000 0.975 354 Y HN 0.220 nan 8.280 nan 0.000 0.537 355 K N -0.609 119.879 120.400 0.146 0.000 2.228 355 K HA -0.044 4.258 4.320 -0.029 0.000 0.202 355 K C 1.405 178.006 176.600 0.001 0.000 1.051 355 K CA 1.250 57.544 56.287 0.012 0.000 0.960 355 K CB 0.206 32.718 32.500 0.021 0.000 0.743 355 K HN 0.348 nan 8.250 nan 0.000 0.458 356 I N -0.744 119.836 120.570 0.016 0.000 3.366 356 I HA -0.132 4.020 4.170 -0.029 0.000 0.267 356 I C 1.902 177.949 176.117 -0.116 0.000 1.149 356 I CA 0.171 61.452 61.300 -0.031 0.000 1.436 356 I CB 0.132 38.132 38.000 -0.000 0.000 1.379 356 I HN -0.227 nan 8.210 nan 0.000 0.460 357 V N 2.385 122.190 119.914 -0.182 0.000 2.222 357 V HA -0.235 3.867 4.120 -0.029 0.000 0.252 357 V C -0.492 175.369 176.094 -0.388 0.000 1.060 357 V CA 2.424 64.472 62.300 -0.421 0.000 1.027 357 V CB -2.391 28.839 31.823 -0.988 0.000 0.644 357 V HN 0.300 nan 8.190 nan 0.000 0.448 358 P HA -0.149 nan 4.420 nan 0.000 0.218 358 P C 1.125 178.202 177.300 -0.372 0.000 1.148 358 P CA 1.792 64.649 63.100 -0.404 0.000 0.822 358 P CB -0.355 30.972 31.700 -0.621 0.000 0.784 359 N N -0.796 117.761 118.700 -0.238 0.000 2.270 359 N HA -0.064 4.659 4.740 -0.029 0.000 0.181 359 N C 1.571 176.992 175.510 -0.148 0.000 1.016 359 N CA 0.483 53.439 53.050 -0.157 0.000 0.870 359 N CB -0.414 38.025 38.487 -0.080 0.000 0.979 359 N HN -0.058 nan 8.380 nan 0.000 0.431 360 V N 1.397 121.181 119.914 -0.216 0.000 2.453 360 V HA -0.128 3.974 4.120 -0.029 0.000 0.247 360 V C 2.071 177.935 176.094 -0.384 0.000 1.048 360 V CA 1.231 63.338 62.300 -0.321 0.000 1.049 360 V CB -0.425 31.100 31.823 -0.497 0.000 0.672 360 V HN 0.314 nan 8.190 nan 0.000 0.457 361 L N -0.925 120.090 121.223 -0.346 0.000 2.201 361 L HA -0.110 4.213 4.340 -0.029 0.000 0.212 361 L C 2.284 179.040 176.870 -0.189 0.000 1.105 361 L CA 0.742 55.410 54.840 -0.285 0.000 0.775 361 L CB -0.276 41.612 42.059 -0.284 0.000 0.913 361 L HN 0.316 nan 8.230 nan 0.000 0.440 362 L N -0.135 120.983 121.223 -0.176 0.000 2.127 362 L HA -0.101 4.221 4.340 -0.029 0.000 0.203 362 L C 2.401 179.251 176.870 -0.033 0.000 1.080 362 L CA 1.542 56.313 54.840 -0.114 0.000 0.768 362 L CB -0.593 41.382 42.059 -0.140 0.000 0.924 362 L HN 0.257 nan 8.230 nan 0.000 0.444 363 E N -0.703 119.495 120.200 -0.004 0.000 2.070 363 E HA -0.321 4.011 4.350 -0.029 0.000 0.197 363 E C 2.108 178.802 176.600 0.156 0.000 1.004 363 E CA 1.764 58.222 56.400 0.098 0.000 0.805 363 E CB -0.210 29.607 29.700 0.194 0.000 0.744 363 E HN 0.561 nan 8.360 nan 0.000 0.451 364 Q N -0.461 119.420 119.800 0.136 0.000 2.364 364 Q HA -0.059 4.263 4.340 -0.029 0.000 0.207 364 Q C 0.976 177.035 176.000 0.099 0.000 0.970 364 Q CA 0.793 56.721 55.803 0.208 0.000 0.888 364 Q CB -0.114 28.681 28.738 0.095 0.000 0.951 364 Q HN 0.550 nan 8.270 nan 0.000 0.469 365 G N 1.249 110.074 108.800 0.041 0.000 2.203 365 G HA2 -0.351 3.592 3.960 -0.029 0.000 0.263 365 G HA3 -0.351 3.592 3.960 -0.029 0.000 0.263 365 G C 0.583 175.491 174.900 0.013 0.000 1.012 365 G CA 1.007 46.120 45.100 0.022 0.000 0.749 365 G HN 0.418 nan 8.290 nan 0.000 0.512 366 K N -0.375 120.027 120.400 0.002 0.000 2.240 366 K HA 0.584 4.887 4.320 -0.029 0.000 0.202 366 K C 1.745 178.338 176.600 -0.012 0.000 1.053 366 K CA 0.649 56.937 56.287 0.000 0.000 0.973 366 K CB 0.165 32.667 32.500 0.002 0.000 0.924 366 K HN 0.593 nan 8.250 nan 0.000 0.477 367 A N 1.696 124.496 122.820 -0.033 0.000 2.409 367 A HA 0.067 4.369 4.320 -0.029 0.000 0.262 367 A C 0.590 178.162 177.584 -0.020 0.000 1.113 367 A CA 0.018 52.035 52.037 -0.034 0.000 0.790 367 A CB 0.678 19.639 19.000 -0.065 0.000 1.046 367 A HN 0.322 nan 8.150 nan 0.000 0.496 368 K N 1.357 121.760 120.400 0.005 0.000 2.243 368 K HA -0.049 4.254 4.320 -0.029 0.000 0.201 368 K C 0.140 176.773 176.600 0.054 0.000 1.051 368 K CA 0.982 57.285 56.287 0.027 0.000 0.970 368 K CB 0.065 32.587 32.500 0.035 0.000 0.755 368 K HN 0.699 nan 8.250 nan 0.000 0.465 369 N N 0.983 119.718 118.700 0.057 0.000 2.776 369 N HA 0.191 4.913 4.740 -0.029 0.000 0.245 369 N C -2.396 173.114 175.510 -0.000 0.000 1.121 369 N CA -2.199 50.917 53.050 0.110 0.000 0.852 369 N CB 1.693 40.287 38.487 0.177 0.000 1.142 369 N HN -0.074 nan 8.380 nan 0.000 0.514 370 P HA 0.046 nan 4.420 nan 0.000 0.242 370 P C -0.594 176.490 177.300 -0.361 0.000 1.197 370 P CA 0.444 63.309 63.100 -0.392 0.000 0.765 370 P CB -0.190 31.117 31.700 -0.655 0.000 0.936 371 W N 1.619 122.986 121.300 0.112 0.000 2.436 371 W HA 0.393 5.035 4.660 -0.031 0.000 0.347 371 W C -1.952 174.432 176.519 -0.225 0.000 1.136 371 W CA -2.740 54.625 57.345 0.033 0.000 1.286 371 W CB -0.175 29.282 29.460 -0.005 0.000 1.253 371 W HN -0.238 nan 8.180 nan 0.000 0.617 372 P HA 0.088 nan 4.420 nan 0.000 0.274 372 P C -0.866 176.150 177.300 -0.473 0.000 1.231 372 P CA -0.243 62.261 63.100 -0.993 0.000 0.790 372 P CB 0.875 31.552 31.700 -1.704 0.000 0.951 373 N N -0.009 118.519 118.700 -0.287 0.000 2.815 373 N HA 0.200 4.922 4.740 -0.029 0.000 0.315 373 N C 0.864 176.374 175.510 -0.000 0.000 1.320 373 N CA -1.007 51.995 53.050 -0.080 0.000 0.846 373 N CB -0.330 38.193 38.487 0.060 0.000 1.344 373 N HN 0.034 nan 8.380 nan 0.000 0.593 374 V N -0.092 119.789 119.914 -0.054 0.000 2.380 374 V HA -0.252 3.851 4.120 -0.029 0.000 0.251 374 V C 0.791 176.881 176.094 -0.007 0.000 1.063 374 V CA 2.250 64.482 62.300 -0.114 0.000 1.055 374 V CB -0.832 30.759 31.823 -0.388 0.000 0.657 374 V HN 0.614 nan 8.190 nan 0.000 0.455 375 D N 0.264 120.694 120.400 0.050 0.000 2.219 375 D HA -0.049 4.574 4.640 -0.029 0.000 0.205 375 D C 2.182 178.565 176.300 0.139 0.000 0.970 375 D CA 1.341 55.412 54.000 0.119 0.000 0.851 375 D CB -0.357 40.540 40.800 0.161 0.000 0.943 375 D HN 0.567 nan 8.370 nan 0.000 0.488 376 A N -0.084 122.812 122.820 0.127 0.000 1.978 376 A HA -0.213 4.090 4.320 -0.029 0.000 0.220 376 A C 1.941 179.651 177.584 0.210 0.000 1.170 376 A CA 1.469 53.603 52.037 0.161 0.000 0.636 376 A CB -0.403 18.615 19.000 0.031 0.000 0.810 376 A HN 0.276 nan 8.150 nan 0.000 0.448 377 H N -1.022 118.122 119.070 0.124 0.000 2.874 377 H HA 0.120 4.658 4.556 -0.030 0.000 0.264 377 H C 2.190 177.511 175.328 -0.012 0.000 1.007 377 H CA 1.034 57.074 56.048 -0.013 0.000 1.207 377 H CB 0.401 29.943 29.762 -0.366 0.000 1.487 377 H HN 0.613 nan 8.280 nan 0.000 0.505 378 S N -0.830 114.967 115.700 0.161 0.000 2.345 378 S HA -0.067 4.386 4.470 -0.029 0.000 0.220 378 S C 2.371 176.997 174.600 0.044 0.000 1.031 378 S CA 1.014 59.293 58.200 0.132 0.000 0.996 378 S CB -0.910 62.398 63.200 0.179 0.000 0.882 378 S HN 0.348 nan 8.310 nan 0.000 0.445 379 G N 1.221 110.033 108.800 0.020 0.000 2.448 379 G HA2 -0.069 3.874 3.960 -0.029 0.000 0.219 379 G HA3 -0.069 3.874 3.960 -0.029 0.000 0.219 379 G C 1.382 176.297 174.900 0.025 0.000 1.127 379 G CA 0.847 45.873 45.100 -0.123 0.000 0.766 379 G HN 0.468 nan 8.290 nan 0.000 0.552 380 V N 0.975 120.954 119.914 0.108 0.000 2.490 380 V HA -0.124 3.978 4.120 -0.029 0.000 0.250 380 V C 2.830 179.018 176.094 0.156 0.000 1.061 380 V CA 1.298 63.688 62.300 0.150 0.000 1.064 380 V CB -0.335 31.570 31.823 0.136 0.000 0.670 380 V HN 0.379 nan 8.190 nan 0.000 0.461 381 L N -0.923 120.369 121.223 0.115 0.000 2.072 381 L HA -0.110 4.213 4.340 -0.029 0.000 0.205 381 L C 2.372 179.374 176.870 0.220 0.000 1.079 381 L CA 1.336 56.251 54.840 0.125 0.000 0.752 381 L CB -0.592 41.452 42.059 -0.025 0.000 0.906 381 L HN 0.271 nan 8.230 nan 0.000 0.436 382 L N -0.707 120.546 121.223 0.050 0.000 2.027 382 L HA -0.190 4.132 4.340 -0.029 0.000 0.206 382 L C 2.802 179.811 176.870 0.231 0.000 1.074 382 L CA 0.986 55.871 54.840 0.076 0.000 0.745 382 L CB -0.757 41.100 42.059 -0.337 0.000 0.898 382 L HN 0.345 nan 8.230 nan 0.000 0.433 383 Q N 0.132 120.061 119.800 0.215 0.000 2.103 383 Q HA -0.331 3.991 4.340 -0.029 0.000 0.213 383 Q C 2.265 178.376 176.000 0.185 0.000 1.008 383 Q CA 2.606 58.548 55.803 0.232 0.000 0.879 383 Q CB -0.566 28.307 28.738 0.224 0.000 0.946 383 Q HN 0.554 nan 8.270 nan 0.000 0.413 384 Y N -0.244 120.087 120.300 0.052 0.000 2.181 384 Y HA -0.247 4.285 4.550 -0.030 0.000 0.288 384 Y C 1.319 177.108 175.900 -0.184 0.000 1.146 384 Y CA 1.841 59.874 58.100 -0.112 0.000 1.164 384 Y CB -0.388 37.928 38.460 -0.241 0.000 0.982 384 Y HN 0.167 nan 8.280 nan 0.000 0.515 385 Y N 0.214 120.667 120.300 0.254 0.000 2.477 385 Y HA 0.249 4.781 4.550 -0.029 0.000 0.303 385 Y C 1.732 177.676 175.900 0.074 0.000 1.202 385 Y CA 0.435 58.637 58.100 0.170 0.000 1.282 385 Y CB -0.014 38.718 38.460 0.453 0.000 1.071 385 Y HN 0.302 nan 8.280 nan 0.000 0.510 386 G N -0.298 108.578 108.800 0.127 0.000 2.175 386 G HA2 -0.308 3.635 3.960 -0.029 0.000 0.244 386 G HA3 -0.308 3.635 3.960 -0.029 0.000 0.244 386 G C 0.513 175.537 174.900 0.206 0.000 0.982 386 G CA -0.163 45.009 45.100 0.121 0.000 0.641 386 G HN 0.298 nan 8.290 nan 0.000 0.527 387 M N 3.088 122.801 119.600 0.189 0.000 3.237 387 M HA 0.185 4.648 4.480 -0.029 0.000 0.266 387 M C 1.898 178.361 176.300 0.271 0.000 1.456 387 M CA 1.063 56.480 55.300 0.195 0.000 1.593 387 M CB -0.188 32.439 32.600 0.045 0.000 1.129 387 M HN 0.383 nan 8.290 nan 0.000 0.547 388 T N -1.941 112.708 114.554 0.159 0.000 3.100 388 T HA 0.061 4.394 4.350 -0.029 0.000 0.253 388 T C 0.583 175.247 174.700 -0.059 0.000 1.118 388 T CA -0.074 62.081 62.100 0.091 0.000 1.058 388 T CB -0.043 68.838 68.868 0.020 0.000 0.953 388 T HN 0.596 nan 8.240 nan 0.000 0.515 389 E N 3.341 123.444 120.200 -0.161 0.000 1.856 389 E HA 0.157 4.489 4.350 -0.029 0.000 0.263 389 E C 1.337 177.646 176.600 -0.484 0.000 1.137 389 E CA -0.404 55.740 56.400 -0.427 0.000 1.007 389 E CB 0.325 29.419 29.700 -1.011 0.000 1.117 389 E HN 0.681 nan 8.360 nan 0.000 0.438 390 M N 0.577 119.785 119.600 -0.653 0.000 2.358 390 M HA -0.122 4.341 4.480 -0.029 0.000 0.264 390 M C 0.760 176.714 176.300 -0.578 0.000 1.064 390 M CA 1.289 55.894 55.300 -1.159 0.000 1.093 390 M CB -0.599 31.671 32.600 -0.551 0.000 1.401 390 M HN 0.145 nan 8.290 nan 0.000 0.440 391 N N -0.333 118.212 118.700 -0.257 0.000 2.573 391 N HA -0.124 4.598 4.740 -0.029 0.000 0.187 391 N C 1.058 176.538 175.510 -0.050 0.000 1.107 391 N CA 0.787 53.775 53.050 -0.105 0.000 0.918 391 N CB -0.002 38.420 38.487 -0.108 0.000 0.966 391 N HN 0.499 nan 8.380 nan 0.000 0.448 392 Y N -0.345 119.908 120.300 -0.078 0.000 2.481 392 Y HA 0.068 4.603 4.550 -0.025 0.000 0.258 392 Y C 1.367 177.418 175.900 0.253 0.000 1.103 392 Y CA 0.039 58.221 58.100 0.137 0.000 1.287 392 Y CB -0.018 38.629 38.460 0.313 0.000 1.108 392 Y HN -0.030 nan 8.280 nan 0.000 0.529 393 Y N 0.526 120.857 120.300 0.052 0.000 2.193 393 Y HA -0.263 4.268 4.550 -0.032 0.000 0.285 393 Y C 2.505 178.400 175.900 -0.009 0.000 1.166 393 Y CA 1.623 59.728 58.100 0.007 0.000 1.181 393 Y CB -1.514 37.002 38.460 0.093 0.000 0.976 393 Y HN 0.096 nan 8.280 nan 0.000 0.520 394 T N -0.504 114.171 114.554 0.202 0.000 2.915 394 T HA -0.083 4.249 4.350 -0.029 0.000 0.269 394 T C 2.220 176.960 174.700 0.068 0.000 1.071 394 T CA 1.089 63.294 62.100 0.175 0.000 1.132 394 T CB -0.496 68.462 68.868 0.149 0.000 0.878 394 T HN 0.134 nan 8.240 nan 0.000 0.479 395 V N 1.445 121.302 119.914 -0.095 0.000 2.427 395 V HA -0.076 4.026 4.120 -0.029 0.000 0.248 395 V C 2.396 178.439 176.094 -0.086 0.000 1.051 395 V CA 1.277 63.472 62.300 -0.174 0.000 1.048 395 V CB -0.652 30.866 31.823 -0.510 0.000 0.666 395 V HN 0.457 nan 8.190 nan 0.000 0.456 396 L N -1.245 119.904 121.223 -0.123 0.000 2.056 396 L HA -0.150 4.173 4.340 -0.029 0.000 0.207 396 L C 2.451 179.462 176.870 0.235 0.000 1.078 396 L CA 1.509 56.356 54.840 0.012 0.000 0.749 396 L CB -0.716 41.171 42.059 -0.286 0.000 0.901 396 L HN 0.297 nan 8.230 nan 0.000 0.433 397 F N 1.467 121.445 119.950 0.046 0.000 2.154 397 F HA -0.168 4.353 4.527 -0.010 0.000 0.301 397 F C 2.180 178.014 175.800 0.058 0.000 1.087 397 F CA 1.366 59.343 58.000 -0.039 0.000 1.274 397 F CB -1.008 37.953 39.000 -0.065 0.000 1.009 397 F HN 0.004 nan 8.300 nan 0.000 0.485 398 G N -0.442 108.511 108.800 0.254 0.000 2.402 398 G HA2 -0.154 3.789 3.960 -0.029 0.000 0.216 398 G HA3 -0.154 3.789 3.960 -0.029 0.000 0.216 398 G C 1.821 176.911 174.900 0.316 0.000 1.162 398 G CA 1.068 46.274 45.100 0.176 0.000 0.777 398 G HN 0.319 nan 8.290 nan 0.000 0.539 399 V N 0.849 120.902 119.914 0.231 0.000 2.427 399 V HA -0.147 3.955 4.120 -0.029 0.000 0.248 399 V C 2.999 179.254 176.094 0.268 0.000 1.051 399 V CA 2.113 64.510 62.300 0.162 0.000 1.048 399 V CB -0.181 31.592 31.823 -0.083 0.000 0.666 399 V HN 0.492 nan 8.190 nan 0.000 0.456 400 S N 0.146 116.039 115.700 0.322 0.000 2.368 400 S HA -0.219 4.233 4.470 -0.029 0.000 0.224 400 S C 2.209 177.030 174.600 0.369 0.000 1.029 400 S CA 1.462 59.886 58.200 0.373 0.000 0.988 400 S CB -0.288 63.127 63.200 0.358 0.000 0.838 400 S HN 0.431 nan 8.310 nan 0.000 0.462 401 R N 1.789 122.541 120.500 0.420 0.000 2.127 401 R HA 0.126 4.449 4.340 -0.029 0.000 0.238 401 R C 2.193 178.728 176.300 0.392 0.000 1.134 401 R CA 1.672 58.023 56.100 0.418 0.000 0.975 401 R CB -1.429 29.092 30.300 0.368 0.000 0.865 401 R HN 0.460 nan 8.270 nan 0.000 0.447 402 A N 0.482 123.517 122.820 0.359 0.000 1.958 402 A HA -0.182 4.121 4.320 -0.029 0.000 0.221 402 A C 2.207 179.838 177.584 0.077 0.000 1.178 402 A CA 1.783 53.855 52.037 0.058 0.000 0.642 402 A CB -0.652 18.120 19.000 -0.381 0.000 0.816 402 A HN 0.372 nan 8.150 nan 0.000 0.453 403 L N -1.001 120.314 121.223 0.153 0.000 2.017 403 L HA -0.124 4.198 4.340 -0.029 0.000 0.208 403 L C 2.854 179.933 176.870 0.349 0.000 1.073 403 L CA 1.326 56.319 54.840 0.255 0.000 0.745 403 L CB -0.948 41.262 42.059 0.253 0.000 0.894 403 L HN 0.459 nan 8.230 nan 0.000 0.432 404 G N -0.742 108.245 108.800 0.312 0.000 2.394 404 G HA2 -0.145 3.797 3.960 -0.029 0.000 0.215 404 G HA3 -0.145 3.797 3.960 -0.029 0.000 0.215 404 G C 1.600 176.717 174.900 0.362 0.000 1.165 404 G CA 0.641 45.945 45.100 0.340 0.000 0.784 404 G HN 0.157 nan 8.290 nan 0.000 0.535 405 V N 0.680 120.814 119.914 0.368 0.000 2.515 405 V HA 0.023 4.125 4.120 -0.029 0.000 0.250 405 V C 2.617 178.877 176.094 0.277 0.000 1.058 405 V CA 1.147 63.678 62.300 0.384 0.000 1.064 405 V CB -0.097 31.974 31.823 0.413 0.000 0.675 405 V HN 0.331 nan 8.190 nan 0.000 0.461 406 L N -0.821 120.530 121.223 0.213 0.000 2.513 406 L HA 0.186 4.509 4.340 -0.029 0.000 0.222 406 L C 2.517 179.500 176.870 0.188 0.000 1.096 406 L CA 0.820 55.746 54.840 0.144 0.000 0.857 406 L CB -0.575 41.502 42.059 0.029 0.000 1.026 406 L HN 0.309 nan 8.230 nan 0.000 0.469 407 A N 0.286 123.236 122.820 0.217 0.000 1.930 407 A HA -0.239 4.063 4.320 -0.029 0.000 0.217 407 A C 2.206 179.858 177.584 0.112 0.000 1.175 407 A CA 1.626 53.711 52.037 0.080 0.000 0.627 407 A CB -0.296 18.655 19.000 -0.081 0.000 0.815 407 A HN 0.363 nan 8.150 nan 0.000 0.443 408 Q N -0.734 119.117 119.800 0.085 0.000 2.245 408 Q HA -0.017 4.306 4.340 -0.029 0.000 0.201 408 Q C 1.711 177.764 176.000 0.088 0.000 0.955 408 Q CA 1.248 57.049 55.803 -0.003 0.000 0.870 408 Q CB -0.439 28.043 28.738 -0.426 0.000 0.945 408 Q HN 0.459 nan 8.270 nan 0.000 0.461 409 L N -0.189 121.092 121.223 0.098 0.000 2.141 409 L HA 0.006 4.329 4.340 -0.029 0.000 0.209 409 L C 1.832 178.702 176.870 0.000 0.000 1.094 409 L CA 1.506 56.384 54.840 0.063 0.000 0.763 409 L CB -0.297 41.795 42.059 0.056 0.000 0.908 409 L HN 0.351 nan 8.230 nan 0.000 0.437 410 I N -2.319 118.246 120.570 -0.008 0.000 2.315 410 I HA -0.276 3.877 4.170 -0.029 0.000 0.248 410 I C 1.963 177.930 176.117 -0.250 0.000 1.117 410 I CA 1.320 62.570 61.300 -0.084 0.000 1.404 410 I CB -0.321 37.643 38.000 -0.061 0.000 1.071 410 I HN 0.320 nan 8.210 nan 0.000 0.419 411 W N 0.627 121.841 121.300 -0.144 0.000 2.407 411 W HA -0.142 4.498 4.660 -0.034 0.000 0.305 411 W C 2.926 179.216 176.519 -0.383 0.000 1.196 411 W CA 0.995 58.186 57.345 -0.257 0.000 1.311 411 W CB -0.511 28.807 29.460 -0.236 0.000 1.135 411 W HN -0.095 nan 8.180 nan 0.000 0.514 412 S N 0.138 115.792 115.700 -0.076 0.000 2.389 412 S HA -0.305 4.148 4.470 -0.029 0.000 0.231 412 S C 1.701 176.129 174.600 -0.287 0.000 1.052 412 S CA 1.944 59.994 58.200 -0.250 0.000 1.053 412 S CB -0.363 62.873 63.200 0.060 0.000 0.886 412 S HN 0.143 nan 8.310 nan 0.000 0.456 413 R N 0.597 121.019 120.500 -0.129 0.000 2.140 413 R HA 0.302 4.625 4.340 -0.029 0.000 0.213 413 R C 2.108 178.399 176.300 -0.015 0.000 1.059 413 R CA 0.941 57.025 56.100 -0.027 0.000 1.000 413 R CB -0.447 29.845 30.300 -0.014 0.000 0.910 413 R HN 0.340 nan 8.270 nan 0.000 0.455 414 A N -0.142 122.595 122.820 -0.139 0.000 2.067 414 A HA 0.043 4.345 4.320 -0.029 0.000 0.217 414 A C 1.675 179.134 177.584 -0.209 0.000 1.156 414 A CA 0.724 52.611 52.037 -0.249 0.000 0.683 414 A CB -0.227 18.324 19.000 -0.748 0.000 0.808 414 A HN 0.264 nan 8.150 nan 0.000 0.455 415 L N -1.087 119.997 121.223 -0.233 0.000 2.558 415 L HA 0.187 4.510 4.340 -0.029 0.000 0.225 415 L C 1.541 178.313 176.870 -0.163 0.000 1.128 415 L CA 0.467 55.159 54.840 -0.247 0.000 0.868 415 L CB -0.235 41.474 42.059 -0.583 0.000 1.006 415 L HN 0.524 nan 8.230 nan 0.000 0.454 416 G N 0.322 109.056 108.800 -0.109 0.000 2.246 416 G HA2 -0.293 3.650 3.960 -0.029 0.000 0.273 416 G HA3 -0.293 3.650 3.960 -0.029 0.000 0.273 416 G C 0.019 175.034 174.900 0.192 0.000 1.055 416 G CA -0.415 44.713 45.100 0.047 0.000 0.851 416 G HN 0.092 nan 8.290 nan 0.000 0.500 417 F N 0.868 120.870 119.950 0.086 0.000 2.602 417 F HA 0.289 4.795 4.527 -0.035 0.000 0.385 417 F C -0.546 175.294 175.800 0.065 0.000 1.063 417 F CA -2.120 55.927 58.000 0.078 0.000 1.233 417 F CB -0.280 38.766 39.000 0.076 0.000 1.067 417 F HN 0.044 nan 8.300 nan 0.000 0.564 418 P HA 0.033 nan 4.420 nan 0.000 0.274 418 P C -0.320 177.053 177.300 0.122 0.000 1.260 418 P CA -0.693 62.501 63.100 0.156 0.000 0.793 418 P CB 0.603 32.371 31.700 0.115 0.000 1.048 419 L N 0.718 122.000 121.223 0.099 0.000 2.771 419 L HA -0.102 4.220 4.340 -0.029 0.000 0.278 419 L C 0.717 177.633 176.870 0.076 0.000 1.175 419 L CA 0.736 55.621 54.840 0.076 0.000 0.973 419 L CB -1.156 40.944 42.059 0.068 0.000 1.286 419 L HN 0.353 nan 8.230 nan 0.000 0.481 420 E N 5.985 126.235 120.200 0.084 0.000 2.159 420 E HA 0.061 4.394 4.350 -0.029 0.000 0.272 420 E C -0.369 176.281 176.600 0.084 0.000 1.138 420 E CA -0.305 56.161 56.400 0.110 0.000 0.915 420 E CB 0.257 30.071 29.700 0.190 0.000 1.028 420 E HN 0.394 nan 8.360 nan 0.000 0.423 421 R N 5.852 126.392 120.500 0.067 0.000 2.718 421 R HA 0.269 4.591 4.340 -0.029 0.000 0.266 421 R C -2.437 173.886 176.300 0.038 0.000 1.776 421 R CA -1.577 54.552 56.100 0.048 0.000 1.567 421 R CB 0.413 30.737 30.300 0.040 0.000 1.336 421 R HN 0.558 nan 8.270 nan 0.000 0.619 422 P HA 0.193 nan 4.420 nan 0.000 0.274 422 P C -0.622 176.685 177.300 0.013 0.000 1.264 422 P CA -0.438 62.677 63.100 0.025 0.000 0.795 422 P CB 0.783 32.500 31.700 0.028 0.000 1.064 423 K N 0.089 120.491 120.400 0.003 0.000 2.138 423 K HA 0.505 4.807 4.320 -0.029 0.000 0.263 423 K C -0.431 176.159 176.600 -0.016 0.000 0.965 423 K CA -0.496 55.788 56.287 -0.005 0.000 0.868 423 K CB 0.818 33.315 32.500 -0.005 0.000 1.083 423 K HN 0.576 nan 8.250 nan 0.000 0.443 424 S N 3.284 118.972 115.700 -0.021 0.000 2.621 424 S HA 0.769 5.222 4.470 -0.029 0.000 0.302 424 S C -0.491 174.085 174.600 -0.040 0.000 1.093 424 S CA -0.876 57.302 58.200 -0.036 0.000 1.017 424 S CB 1.015 64.194 63.200 -0.035 0.000 1.077 424 S HN 0.590 nan 8.310 nan 0.000 0.517 425 M N 2.254 121.817 119.600 -0.062 0.000 2.550 425 M HA 0.463 4.925 4.480 -0.029 0.000 0.292 425 M C -0.424 175.833 176.300 -0.070 0.000 1.221 425 M CA -0.363 54.904 55.300 -0.056 0.000 0.873 425 M CB 2.790 35.359 32.600 -0.051 0.000 1.727 425 M HN 0.958 nan 8.290 nan 0.000 0.459 426 S N 0.015 115.691 115.700 -0.039 0.000 2.601 426 S HA 0.267 4.720 4.470 -0.029 0.000 0.271 426 S C 0.797 175.393 174.600 -0.008 0.000 1.305 426 S CA -0.484 57.701 58.200 -0.025 0.000 1.022 426 S CB 1.108 64.306 63.200 -0.003 0.000 0.940 426 S HN 0.779 nan 8.310 nan 0.000 0.525 427 T N 1.720 116.292 114.554 0.030 0.000 2.680 427 T HA -0.189 4.143 4.350 -0.029 0.000 0.268 427 T C 1.306 176.056 174.700 0.083 0.000 1.033 427 T CA 2.030 64.204 62.100 0.123 0.000 1.152 427 T CB -0.667 68.309 68.868 0.179 0.000 0.859 427 T HN 0.710 nan 8.240 nan 0.000 0.452 428 D N 0.439 120.869 120.400 0.051 0.000 2.106 428 D HA -0.105 4.518 4.640 -0.029 0.000 0.191 428 D C 2.377 178.695 176.300 0.030 0.000 0.997 428 D CA 1.596 55.617 54.000 0.036 0.000 0.834 428 D CB -0.447 40.368 40.800 0.024 0.000 0.956 428 D HN 0.506 nan 8.370 nan 0.000 0.448 429 G N 0.846 109.659 108.800 0.021 0.000 2.422 429 G HA2 -0.166 3.777 3.960 -0.029 0.000 0.218 429 G HA3 -0.166 3.777 3.960 -0.029 0.000 0.218 429 G C 1.840 176.751 174.900 0.020 0.000 1.140 429 G CA -0.000 45.108 45.100 0.014 0.000 0.775 429 G HN 0.204 nan 8.290 nan 0.000 0.545 430 L N -0.096 121.144 121.223 0.028 0.000 2.017 430 L HA 0.014 4.337 4.340 -0.029 0.000 0.208 430 L C 2.854 179.758 176.870 0.056 0.000 1.073 430 L CA 0.887 55.753 54.840 0.044 0.000 0.745 430 L CB -0.240 41.863 42.059 0.073 0.000 0.894 430 L HN 0.205 nan 8.230 nan 0.000 0.432 431 I N -0.262 120.345 120.570 0.062 0.000 2.208 431 I HA -0.358 3.794 4.170 -0.029 0.000 0.245 431 I C 2.614 178.750 176.117 0.032 0.000 1.097 431 I CA 1.410 62.739 61.300 0.049 0.000 1.363 431 I CB -0.153 37.875 38.000 0.046 0.000 1.051 431 I HN 0.233 nan 8.210 nan 0.000 0.413 432 K N 0.440 120.856 120.400 0.027 0.000 2.103 432 K HA -0.178 4.124 4.320 -0.029 0.000 0.204 432 K C 2.043 178.653 176.600 0.017 0.000 1.052 432 K CA 0.934 57.232 56.287 0.019 0.000 0.945 432 K CB 0.072 32.581 32.500 0.016 0.000 0.722 432 K HN 0.098 nan 8.250 nan 0.000 0.443 433 L N 0.372 121.606 121.223 0.019 0.000 1.938 433 L HA -0.146 4.176 4.340 -0.029 0.000 0.212 433 L C 2.109 178.989 176.870 0.017 0.000 1.085 433 L CA 1.464 56.313 54.840 0.016 0.000 0.760 433 L CB -0.908 41.160 42.059 0.014 0.000 0.888 433 L HN 0.006 nan 8.230 nan 0.000 0.433 434 V N -0.361 119.566 119.914 0.022 0.000 2.252 434 V HA -0.326 3.777 4.120 -0.029 0.000 0.249 434 V C 2.218 178.322 176.094 0.016 0.000 1.056 434 V CA 2.657 64.970 62.300 0.020 0.000 1.022 434 V CB -0.397 31.442 31.823 0.028 0.000 0.641 434 V HN 0.809 nan 8.190 nan 0.000 0.445 435 D N -1.322 119.088 120.400 0.017 0.000 2.232 435 D HA -0.081 4.542 4.640 -0.029 0.000 0.220 435 D C 2.373 178.680 176.300 0.011 0.000 0.982 435 D CA 1.572 55.580 54.000 0.013 0.000 0.892 435 D CB -0.071 40.737 40.800 0.013 0.000 1.040 435 D HN 0.400 nan 8.370 nan 0.000 0.463 436 S N -0.718 114.989 115.700 0.012 0.000 2.387 436 S HA -0.145 4.307 4.470 -0.029 0.000 0.230 436 S C 1.051 175.656 174.600 0.009 0.000 1.035 436 S CA 1.014 59.220 58.200 0.010 0.000 1.014 436 S CB -0.166 63.041 63.200 0.011 0.000 0.836 436 S HN 0.173 nan 8.310 nan 0.000 0.466 437 K N 0.000 120.406 120.400 0.009 0.000 2.780 437 K HA 0.000 4.302 4.320 -0.029 0.000 0.191 437 K CA 0.000 56.292 56.287 0.008 0.000 0.838 437 K CB 0.000 32.505 32.500 0.008 0.000 1.064 437 K HN 0.000 nan 8.250 nan 0.000 0.543