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 1azy_1_A DATA FIRST_RESID 1 DATA SEQUENCE LFLAQEIIRK KRDGHALSDE EIRFFINGIR DNTISEGQIA ALAMTIFFHD DATA SEQUENCE MTMPERVSLT MAMRDSGTVL DWKSLHLNGP IVDKHSTGGV GDVTSLMLGP DATA SEQUENCE MVAACGGYIP MISGRGLGHT GGTLDKLESI PGFDIFPDDN RFREIIKDVG DATA SEQUENCE VAIIGQTSSL APADKRFYAT RDITATVDSI PLITASILAK KLAEGLDALV DATA SEQUENCE MDVKVGSGAF MPTYELSEAL AEAIVGVANG AGVRTTALLT DMNQVLASSA DATA SEQUENCE GNAVEVREAV QFLTGEYRNP RLFDVTMALC VEMLISGKLA KDDAEARAKL DATA SEQUENCE QAVLDNGKAA EVFGRMVAAQ KGPTDFVENY AKYLPTAMLT KAVYADTEGF DATA SEQUENCE VSEMDTRALG MAVVAMGGGR RQASDTIDYS VGFTDMARLG DQVDGQRPLA DATA SEQUENCE VIHAKDENNW QEAAKAVKAA IKLADKAPES TPTVYRRISE 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.195 176.870 -1.124 0.000 1.165 1 L CA 0.000 54.413 54.840 -0.712 0.000 0.813 1 L CB 0.000 41.825 42.059 -0.390 0.000 0.961 2 F N 0.115 119.679 119.950 -0.643 0.000 2.299 2 F HA 0.674 5.201 4.527 -0.000 0.000 0.293 2 F C 0.772 176.258 175.800 -0.522 0.000 1.252 2 F CA -1.086 56.471 58.000 -0.738 0.000 1.160 2 F CB -0.012 38.840 39.000 -0.246 0.000 1.405 2 F HN 0.273 nan 8.300 nan 0.000 0.517 3 L N -0.031 121.236 121.223 0.074 0.000 2.826 3 L HA -0.240 4.101 4.340 0.000 0.000 0.520 3 L C 0.889 177.902 176.870 0.239 0.000 1.002 3 L CA 0.122 55.053 54.840 0.152 0.000 1.275 3 L CB -0.933 41.179 42.059 0.089 0.000 1.319 3 L HN 0.959 nan 8.230 nan 0.000 0.648 4 A N 2.967 125.980 122.820 0.322 0.000 1.929 4 A HA -0.151 4.169 4.320 0.000 0.000 0.216 4 A C 1.834 179.604 177.584 0.309 0.000 1.176 4 A CA 1.813 54.087 52.037 0.394 0.000 0.628 4 A CB -0.165 18.965 19.000 0.215 0.000 0.816 4 A HN 0.885 nan 8.150 nan 0.000 0.444 5 Q N -0.325 119.587 119.800 0.187 0.000 2.050 5 Q HA -0.220 4.120 4.340 0.000 0.000 0.202 5 Q C 2.084 178.148 176.000 0.107 0.000 0.980 5 Q CA 1.584 57.464 55.803 0.129 0.000 0.840 5 Q CB -0.325 28.463 28.738 0.084 0.000 0.898 5 Q HN 0.872 nan 8.270 nan 0.000 0.424 6 E N 0.902 121.159 120.200 0.095 0.000 2.049 6 E HA -0.238 4.112 4.350 0.000 0.000 0.198 6 E C 1.921 178.554 176.600 0.056 0.000 1.007 6 E CA 1.337 57.771 56.400 0.056 0.000 0.809 6 E CB 0.007 29.731 29.700 0.040 0.000 0.749 6 E HN 0.265 nan 8.360 nan 0.000 0.450 7 I N 1.366 122.000 120.570 0.106 0.000 2.179 7 I HA -0.271 3.899 4.170 0.000 0.000 0.242 7 I C 2.667 178.812 176.117 0.046 0.000 1.088 7 I CA 1.144 62.499 61.300 0.092 0.000 1.357 7 I CB -1.171 36.957 38.000 0.214 0.000 1.051 7 I HN 0.283 nan 8.210 nan 0.000 0.409 8 I N 0.384 121.001 120.570 0.079 0.000 2.151 8 I HA -0.345 3.825 4.170 0.000 0.000 0.243 8 I C 2.885 179.036 176.117 0.057 0.000 1.080 8 I CA 1.452 62.781 61.300 0.048 0.000 1.339 8 I CB -0.497 37.561 38.000 0.097 0.000 1.039 8 I HN 0.243 nan 8.210 nan 0.000 0.409 9 R N 1.460 121.994 120.500 0.057 0.000 2.080 9 R HA -0.206 4.134 4.340 0.000 0.000 0.236 9 R C 2.360 178.688 176.300 0.046 0.000 1.137 9 R CA 1.706 57.835 56.100 0.049 0.000 0.943 9 R CB -0.116 30.201 30.300 0.029 0.000 0.846 9 R HN 0.259 nan 8.270 nan 0.000 0.431 10 K N 0.355 120.756 120.400 0.002 0.000 2.032 10 K HA -0.261 4.059 4.320 0.000 0.000 0.218 10 K C 2.182 178.843 176.600 0.100 0.000 1.054 10 K CA 2.108 58.371 56.287 -0.039 0.000 0.941 10 K CB -0.253 32.207 32.500 -0.067 0.000 0.720 10 K HN -0.016 nan 8.250 nan 0.000 0.449 11 K N 1.349 121.806 120.400 0.094 0.000 2.097 11 K HA -0.135 4.185 4.320 0.000 0.000 0.206 11 K C 1.994 178.744 176.600 0.251 0.000 1.049 11 K CA 1.296 57.666 56.287 0.137 0.000 0.933 11 K CB -0.152 32.401 32.500 0.089 0.000 0.717 11 K HN 0.048 nan 8.250 nan 0.000 0.442 12 R N 0.300 120.927 120.500 0.212 0.000 2.096 12 R HA -0.100 4.240 4.340 0.000 0.000 0.235 12 R C 0.226 176.722 176.300 0.326 0.000 1.127 12 R CA 1.777 58.027 56.100 0.249 0.000 0.968 12 R CB -0.148 30.232 30.300 0.133 0.000 0.861 12 R HN 0.157 nan 8.270 nan 0.000 0.440 13 D N -0.223 120.319 120.400 0.236 0.000 2.400 13 D HA 0.112 4.753 4.640 0.000 0.000 0.243 13 D C 0.442 176.803 176.300 0.101 0.000 1.184 13 D CA 0.795 54.928 54.000 0.221 0.000 0.853 13 D CB 0.211 41.150 40.800 0.231 0.000 0.944 13 D HN 0.522 nan 8.370 nan 0.000 0.501 14 G N 1.079 109.771 108.800 -0.180 0.000 2.221 14 G HA2 -0.291 3.669 3.960 0.000 0.000 0.265 14 G HA3 -0.291 3.669 3.960 0.000 0.000 0.265 14 G C 0.038 174.699 174.900 -0.399 0.000 1.041 14 G CA 0.169 44.851 45.100 -0.697 0.000 0.807 14 G HN 0.447 nan 8.290 nan 0.000 0.502 15 H N -0.339 118.636 119.070 -0.158 0.000 2.544 15 H HA 0.734 5.289 4.556 -0.001 0.000 0.342 15 H C 0.624 175.916 175.328 -0.059 0.000 1.185 15 H CA 0.291 56.288 56.048 -0.084 0.000 1.264 15 H CB 1.563 31.300 29.762 -0.042 0.000 1.607 15 H HN 0.526 nan 8.280 nan 0.000 0.550 16 A N 2.154 125.030 122.820 0.095 0.000 2.290 16 A HA 0.423 4.743 4.320 0.000 0.000 0.310 16 A C -0.492 177.129 177.584 0.061 0.000 1.202 16 A CA -0.655 51.413 52.037 0.051 0.000 0.837 16 A CB -0.012 19.003 19.000 0.026 0.000 1.139 16 A HN 0.580 nan 8.150 nan 0.000 0.509 17 L N 2.595 123.845 121.223 0.046 0.000 2.371 17 L HA 0.313 4.653 4.340 0.000 0.000 0.272 17 L C 1.200 178.092 176.870 0.036 0.000 1.124 17 L CA -0.377 54.486 54.840 0.037 0.000 0.816 17 L CB 1.196 43.274 42.059 0.032 0.000 1.129 17 L HN 0.901 nan 8.230 nan 0.000 0.448 18 S N -0.046 115.672 115.700 0.029 0.000 2.624 18 S HA 0.026 4.496 4.470 0.000 0.000 0.263 18 S C 0.628 175.251 174.600 0.039 0.000 1.287 18 S CA -0.425 57.790 58.200 0.025 0.000 0.990 18 S CB 1.443 64.648 63.200 0.008 0.000 0.950 18 S HN 0.740 nan 8.310 nan 0.000 0.561 19 D N 0.721 121.142 120.400 0.035 0.000 2.097 19 D HA -0.144 4.496 4.640 0.000 0.000 0.195 19 D C 1.595 177.930 176.300 0.059 0.000 0.989 19 D CA 1.842 55.870 54.000 0.046 0.000 0.827 19 D CB -0.282 40.539 40.800 0.035 0.000 0.966 19 D HN 0.740 nan 8.370 nan 0.000 0.456 20 E N 0.446 120.670 120.200 0.039 0.000 2.160 20 E HA -0.169 4.181 4.350 0.000 0.000 0.195 20 E C 2.065 178.713 176.600 0.081 0.000 0.991 20 E CA 1.170 57.593 56.400 0.039 0.000 0.810 20 E CB -0.202 29.491 29.700 -0.012 0.000 0.742 20 E HN 0.531 nan 8.360 nan 0.000 0.466 21 E N 0.127 120.368 120.200 0.069 0.000 2.076 21 E HA -0.043 4.307 4.350 0.000 0.000 0.190 21 E C 2.108 178.846 176.600 0.229 0.000 0.979 21 E CA 0.627 57.096 56.400 0.114 0.000 0.807 21 E CB -0.056 29.674 29.700 0.050 0.000 0.761 21 E HN 0.262 nan 8.360 nan 0.000 0.454 22 I N 1.052 121.720 120.570 0.164 0.000 2.252 22 I HA -0.239 3.931 4.170 0.000 0.000 0.245 22 I C 2.437 178.685 176.117 0.219 0.000 1.102 22 I CA 0.981 62.390 61.300 0.181 0.000 1.385 22 I CB -0.204 37.867 38.000 0.120 0.000 1.064 22 I HN 0.044 nan 8.210 nan 0.000 0.414 23 R N 0.307 120.912 120.500 0.174 0.000 2.081 23 R HA -0.203 4.138 4.340 0.000 0.000 0.235 23 R C 2.384 178.779 176.300 0.159 0.000 1.131 23 R CA 1.751 57.937 56.100 0.143 0.000 0.960 23 R CB -0.711 29.651 30.300 0.104 0.000 0.856 23 R HN 0.292 nan 8.270 nan 0.000 0.436 24 F N 0.971 120.961 119.950 0.066 0.000 2.134 24 F HA -0.215 4.312 4.527 -0.001 0.000 0.299 24 F C 2.012 177.855 175.800 0.072 0.000 1.097 24 F CA 1.264 59.292 58.000 0.047 0.000 1.264 24 F CB -0.383 38.633 39.000 0.026 0.000 1.001 24 F HN -0.110 nan 8.300 nan 0.000 0.479 25 F N 0.602 120.606 119.950 0.089 0.000 2.113 25 F HA -0.194 4.333 4.527 -0.001 0.000 0.297 25 F C 2.154 177.867 175.800 -0.145 0.000 1.103 25 F CA 1.427 59.401 58.000 -0.044 0.000 1.248 25 F CB -0.369 38.692 39.000 0.103 0.000 0.999 25 F HN -0.086 nan 8.300 nan 0.000 0.475 26 I N 0.612 121.274 120.570 0.153 0.000 2.226 26 I HA -0.310 3.860 4.170 0.000 0.000 0.245 26 I C 1.993 178.074 176.117 -0.059 0.000 1.100 26 I CA 1.264 62.615 61.300 0.085 0.000 1.374 26 I CB -1.578 36.519 38.000 0.162 0.000 1.057 26 I HN 0.232 nan 8.210 nan 0.000 0.413 27 N N 1.167 119.801 118.700 -0.109 0.000 2.166 27 N HA -0.108 4.632 4.740 0.000 0.000 0.186 27 N C 1.992 177.359 175.510 -0.237 0.000 1.019 27 N CA 1.495 54.460 53.050 -0.141 0.000 0.856 27 N CB -0.587 37.820 38.487 -0.133 0.000 0.993 27 N HN 0.416 nan 8.380 nan 0.000 0.426 28 G N 1.258 109.812 108.800 -0.411 0.000 2.432 28 G HA2 -0.149 3.811 3.960 0.000 0.000 0.219 28 G HA3 -0.149 3.811 3.960 0.000 0.000 0.219 28 G C 1.636 176.315 174.900 -0.369 0.000 1.135 28 G CA 0.252 45.066 45.100 -0.476 0.000 0.767 28 G HN 0.267 nan 8.290 nan 0.000 0.550 29 I N -0.137 120.227 120.570 -0.344 0.000 2.252 29 I HA -0.101 4.069 4.170 0.000 0.000 0.245 29 I C 2.819 178.855 176.117 -0.135 0.000 1.102 29 I CA 0.996 62.148 61.300 -0.247 0.000 1.385 29 I CB -0.235 37.654 38.000 -0.186 0.000 1.064 29 I HN 0.143 nan 8.210 nan 0.000 0.414 30 R N 1.167 121.605 120.500 -0.104 0.000 2.062 30 R HA -0.147 4.193 4.340 0.000 0.000 0.229 30 R C 0.852 177.108 176.300 -0.073 0.000 1.128 30 R CA 1.629 57.693 56.100 -0.060 0.000 0.960 30 R CB -0.045 30.231 30.300 -0.040 0.000 0.855 30 R HN 0.258 nan 8.270 nan 0.000 0.432 31 D N 0.920 121.258 120.400 -0.104 0.000 2.344 31 D HA -0.036 4.605 4.640 0.000 0.000 0.242 31 D C 0.138 176.378 176.300 -0.099 0.000 1.159 31 D CA 0.137 54.080 54.000 -0.095 0.000 0.859 31 D CB -0.334 40.404 40.800 -0.105 0.000 0.925 31 D HN 0.253 nan 8.370 nan 0.000 0.510 32 N N 0.547 119.185 118.700 -0.103 0.000 2.650 32 N HA -0.236 4.504 4.740 0.000 0.000 0.249 32 N C 0.903 176.347 175.510 -0.110 0.000 1.155 32 N CA 1.409 54.401 53.050 -0.097 0.000 0.747 32 N CB -0.816 37.633 38.487 -0.064 0.000 1.132 32 N HN 0.419 nan 8.380 nan 0.000 0.564 33 T N -2.764 111.704 114.554 -0.144 0.000 3.067 33 T HA 0.227 4.577 4.350 0.000 0.000 0.261 33 T C 1.149 175.748 174.700 -0.169 0.000 1.110 33 T CA 0.227 62.245 62.100 -0.137 0.000 1.113 33 T CB 0.254 69.038 68.868 -0.139 0.000 0.917 33 T HN 0.282 nan 8.240 nan 0.000 0.499 34 I N 3.733 124.158 120.570 -0.242 0.000 2.330 34 I HA 0.268 4.438 4.170 0.000 0.000 0.286 34 I C 0.613 176.611 176.117 -0.198 0.000 1.025 34 I CA -0.867 60.259 61.300 -0.290 0.000 1.197 34 I CB 1.073 38.720 38.000 -0.589 0.000 1.358 34 I HN 0.275 nan 8.210 nan 0.000 0.467 35 S N 4.036 119.666 115.700 -0.116 0.000 2.563 35 S HA -0.074 4.397 4.470 0.000 0.000 0.269 35 S C 1.243 175.810 174.600 -0.054 0.000 1.364 35 S CA -0.055 58.104 58.200 -0.069 0.000 1.010 35 S CB 1.058 64.237 63.200 -0.036 0.000 0.877 35 S HN 0.793 nan 8.310 nan 0.000 0.549 36 E N 1.981 122.161 120.200 -0.034 0.000 2.049 36 E HA -0.178 4.172 4.350 0.000 0.000 0.198 36 E C 2.126 178.728 176.600 0.003 0.000 1.007 36 E CA 1.484 57.873 56.400 -0.018 0.000 0.809 36 E CB -1.145 28.549 29.700 -0.011 0.000 0.749 36 E HN 0.913 nan 8.360 nan 0.000 0.450 37 G N 0.251 109.057 108.800 0.010 0.000 2.450 37 G HA2 -0.291 3.669 3.960 0.000 0.000 0.220 37 G HA3 -0.291 3.669 3.960 0.000 0.000 0.220 37 G C 1.405 176.337 174.900 0.054 0.000 1.130 37 G CA 0.856 45.973 45.100 0.028 0.000 0.760 37 G HN 0.353 nan 8.290 nan 0.000 0.557 38 Q N -0.503 119.332 119.800 0.058 0.000 2.311 38 Q HA 0.163 4.503 4.340 0.000 0.000 0.203 38 Q C 2.424 178.560 176.000 0.226 0.000 0.954 38 Q CA 0.375 56.258 55.803 0.134 0.000 0.885 38 Q CB 0.031 28.826 28.738 0.094 0.000 0.963 38 Q HN 0.533 nan 8.270 nan 0.000 0.471 39 I N 0.303 120.936 120.570 0.106 0.000 2.339 39 I HA -0.135 4.035 4.170 0.000 0.000 0.245 39 I C 2.342 178.502 176.117 0.072 0.000 1.096 39 I CA 0.674 62.010 61.300 0.060 0.000 1.408 39 I CB -0.293 37.656 38.000 -0.084 0.000 1.092 39 I HN 0.096 nan 8.210 nan 0.000 0.423 40 A N 0.907 123.770 122.820 0.071 0.000 1.972 40 A HA -0.130 4.190 4.320 0.000 0.000 0.219 40 A C 2.487 180.123 177.584 0.087 0.000 1.169 40 A CA 1.817 53.901 52.037 0.078 0.000 0.635 40 A CB -0.638 18.391 19.000 0.048 0.000 0.810 40 A HN 0.434 nan 8.150 nan 0.000 0.446 41 A N -0.537 122.337 122.820 0.089 0.000 1.872 41 A HA 0.039 4.359 4.320 0.000 0.000 0.214 41 A C 2.098 179.736 177.584 0.090 0.000 1.187 41 A CA 1.584 53.675 52.037 0.090 0.000 0.614 41 A CB -0.623 18.430 19.000 0.090 0.000 0.826 41 A HN 0.624 nan 8.150 nan 0.000 0.442 42 L N -0.129 121.131 121.223 0.062 0.000 2.083 42 L HA -0.050 4.290 4.340 0.000 0.000 0.209 42 L C 2.664 179.583 176.870 0.082 0.000 1.083 42 L CA 2.050 56.878 54.840 -0.019 0.000 0.752 42 L CB -0.742 41.132 42.059 -0.307 0.000 0.899 42 L HN 0.356 nan 8.230 nan 0.000 0.433 43 A N -0.959 121.956 122.820 0.158 0.000 1.908 43 A HA -0.231 4.089 4.320 0.000 0.000 0.218 43 A C 2.254 179.949 177.584 0.186 0.000 1.181 43 A CA 2.109 54.287 52.037 0.234 0.000 0.627 43 A CB -0.536 18.634 19.000 0.283 0.000 0.818 43 A HN 0.455 nan 8.150 nan 0.000 0.445 44 M N 0.225 119.922 119.600 0.160 0.000 2.132 44 M HA -0.124 4.356 4.480 0.000 0.000 0.263 44 M C 2.471 178.961 176.300 0.317 0.000 1.065 44 M CA 2.208 57.632 55.300 0.206 0.000 1.122 44 M CB -1.630 31.086 32.600 0.193 0.000 1.365 44 M HN 0.744 nan 8.290 nan 0.000 0.411 45 T N -1.426 113.267 114.554 0.231 0.000 2.833 45 T HA -0.095 4.255 4.350 0.000 0.000 0.269 45 T C 1.841 176.673 174.700 0.220 0.000 1.054 45 T CA 1.105 63.335 62.100 0.216 0.000 1.135 45 T CB -0.631 68.339 68.868 0.170 0.000 0.869 45 T HN 0.365 nan 8.240 nan 0.000 0.466 46 I N -0.282 120.403 120.570 0.192 0.000 2.500 46 I HA 0.079 4.249 4.170 0.000 0.000 0.252 46 I C 2.136 178.325 176.117 0.121 0.000 1.142 46 I CA 0.923 62.317 61.300 0.157 0.000 1.451 46 I CB -0.343 37.738 38.000 0.136 0.000 1.093 46 I HN 0.187 nan 8.210 nan 0.000 0.430 47 F N 0.669 120.599 119.950 -0.034 0.000 2.365 47 F HA -0.166 4.360 4.527 -0.001 0.000 0.300 47 F C 1.669 177.271 175.800 -0.330 0.000 1.090 47 F CA 1.523 59.399 58.000 -0.205 0.000 1.408 47 F CB 0.002 38.806 39.000 -0.326 0.000 1.060 47 F HN -0.081 nan 8.300 nan 0.000 0.534 48 F N -2.060 117.891 119.950 0.003 0.000 2.717 48 F HA 0.125 4.655 4.527 0.005 0.000 0.295 48 F C 1.830 177.513 175.800 -0.195 0.000 1.117 48 F CA 0.390 58.297 58.000 -0.155 0.000 1.361 48 F CB -0.168 38.728 39.000 -0.173 0.000 1.112 48 F HN -0.028 nan 8.300 nan 0.000 0.594 49 H N -1.487 117.666 119.070 0.139 0.000 3.046 49 H HA 0.143 4.698 4.556 -0.001 0.000 0.262 49 H C 0.558 175.894 175.328 0.014 0.000 1.044 49 H CA 0.400 56.490 56.048 0.071 0.000 1.209 49 H CB 0.187 29.998 29.762 0.081 0.000 1.507 49 H HN 0.059 nan 8.280 nan 0.000 0.507 50 D N 0.359 120.817 120.400 0.096 0.000 3.841 50 D HA -0.227 4.413 4.640 0.000 0.000 0.276 50 D C -0.306 176.028 176.300 0.057 0.000 2.088 50 D CA 0.987 55.005 54.000 0.029 0.000 1.152 50 D CB -0.173 40.624 40.800 -0.005 0.000 0.944 50 D HN 0.158 nan 8.370 nan 0.000 1.144 51 M N 0.370 119.988 119.600 0.030 0.000 2.322 51 M HA 0.220 4.700 4.480 0.000 0.000 0.286 51 M C 0.011 176.321 176.300 0.016 0.000 1.111 51 M CA -0.707 54.611 55.300 0.031 0.000 0.941 51 M CB 2.180 34.801 32.600 0.036 0.000 1.671 51 M HN 0.485 nan 8.290 nan 0.000 0.470 52 T N -0.753 113.809 114.554 0.013 0.000 2.855 52 T HA 0.124 4.475 4.350 0.000 0.000 0.314 52 T C 1.005 175.710 174.700 0.008 0.000 1.077 52 T CA -0.490 61.613 62.100 0.006 0.000 1.095 52 T CB 0.817 69.686 68.868 0.002 0.000 0.987 52 T HN 0.766 nan 8.240 nan 0.000 0.546 53 M N 2.443 122.046 119.600 0.005 0.000 2.103 53 M HA -0.022 4.459 4.480 0.000 0.000 0.255 53 M C -1.245 175.062 176.300 0.011 0.000 1.074 53 M CA 1.522 56.826 55.300 0.006 0.000 1.090 53 M CB -1.895 30.707 32.600 0.003 0.000 1.325 53 M HN 0.537 nan 8.290 nan 0.000 0.403 54 P HA -0.138 nan 4.420 nan 0.000 0.215 54 P C 1.121 178.434 177.300 0.023 0.000 1.157 54 P CA 1.565 64.674 63.100 0.016 0.000 0.863 54 P CB -0.155 31.554 31.700 0.014 0.000 0.787 55 E N -0.672 119.543 120.200 0.024 0.000 2.077 55 E HA -0.188 4.162 4.350 0.000 0.000 0.193 55 E C 2.220 178.841 176.600 0.036 0.000 0.989 55 E CA 0.904 57.324 56.400 0.033 0.000 0.800 55 E CB -0.255 29.464 29.700 0.032 0.000 0.746 55 E HN 0.173 nan 8.360 nan 0.000 0.452 56 R N 0.223 120.740 120.500 0.027 0.000 2.081 56 R HA -0.128 4.212 4.340 0.000 0.000 0.235 56 R C 2.407 178.722 176.300 0.026 0.000 1.131 56 R CA 1.225 57.339 56.100 0.024 0.000 0.960 56 R CB -0.197 30.111 30.300 0.013 0.000 0.856 56 R HN 0.059 nan 8.270 nan 0.000 0.436 57 V N 0.011 119.940 119.914 0.024 0.000 2.358 57 V HA -0.200 3.920 4.120 0.000 0.000 0.246 57 V C 2.112 178.227 176.094 0.035 0.000 1.047 57 V CA 1.831 64.146 62.300 0.026 0.000 1.035 57 V CB -0.281 31.555 31.823 0.022 0.000 0.658 57 V HN 0.286 nan 8.190 nan 0.000 0.452 58 S N 0.113 115.836 115.700 0.039 0.000 2.382 58 S HA -0.156 4.315 4.470 0.000 0.000 0.228 58 S C 1.858 176.497 174.600 0.065 0.000 1.027 58 S CA 1.557 59.786 58.200 0.049 0.000 0.991 58 S CB -0.359 62.871 63.200 0.050 0.000 0.823 58 S HN 0.433 nan 8.310 nan 0.000 0.469 59 L N 1.830 123.095 121.223 0.069 0.000 1.994 59 L HA -0.087 4.253 4.340 0.000 0.000 0.208 59 L C 2.306 179.226 176.870 0.082 0.000 1.071 59 L CA 1.983 56.878 54.840 0.093 0.000 0.745 59 L CB -1.509 40.603 42.059 0.088 0.000 0.892 59 L HN 0.197 nan 8.230 nan 0.000 0.431 60 T N -0.167 114.419 114.554 0.054 0.000 2.684 60 T HA -0.208 4.143 4.350 0.000 0.000 0.267 60 T C 1.964 176.693 174.700 0.048 0.000 1.036 60 T CA 1.914 64.039 62.100 0.043 0.000 1.148 60 T CB -0.228 68.657 68.868 0.028 0.000 0.863 60 T HN 0.215 nan 8.240 nan 0.000 0.436 61 M N 1.193 120.821 119.600 0.046 0.000 2.117 61 M HA 0.024 4.504 4.480 0.000 0.000 0.262 61 M C 2.793 179.123 176.300 0.051 0.000 1.065 61 M CA 1.415 56.742 55.300 0.044 0.000 1.114 61 M CB -1.489 31.134 32.600 0.039 0.000 1.361 61 M HN 0.324 nan 8.290 nan 0.000 0.408 62 A N -0.627 122.232 122.820 0.065 0.000 2.067 62 A HA -0.076 4.244 4.320 0.000 0.000 0.219 62 A C 2.204 179.835 177.584 0.079 0.000 1.158 62 A CA 1.098 53.179 52.037 0.074 0.000 0.661 62 A CB -0.453 18.605 19.000 0.097 0.000 0.801 62 A HN 0.462 nan 8.150 nan 0.000 0.452 63 M N -1.726 117.924 119.600 0.084 0.000 2.357 63 M HA 0.014 4.495 4.480 0.000 0.000 0.266 63 M C 2.349 178.684 176.300 0.058 0.000 1.095 63 M CA 0.981 56.333 55.300 0.087 0.000 1.156 63 M CB -0.299 32.357 32.600 0.094 0.000 1.365 63 M HN 0.562 nan 8.290 nan 0.000 0.447 64 R N 1.066 121.594 120.500 0.047 0.000 2.070 64 R HA -0.162 4.178 4.340 0.000 0.000 0.233 64 R C 0.818 177.135 176.300 0.028 0.000 1.137 64 R CA 2.037 58.157 56.100 0.035 0.000 0.945 64 R CB -0.133 30.187 30.300 0.033 0.000 0.845 64 R HN 0.202 nan 8.270 nan 0.000 0.430 65 D N 0.116 120.534 120.400 0.030 0.000 2.378 65 D HA -0.072 4.568 4.640 0.000 0.000 0.227 65 D C 1.519 177.830 176.300 0.019 0.000 1.012 65 D CA 0.573 54.586 54.000 0.021 0.000 0.905 65 D CB 0.136 40.950 40.800 0.023 0.000 0.895 65 D HN 0.193 nan 8.370 nan 0.000 0.532 66 S N -0.791 114.925 115.700 0.027 0.000 2.383 66 S HA 0.002 4.472 4.470 0.000 0.000 0.227 66 S C 1.323 175.929 174.600 0.010 0.000 1.026 66 S CA 1.295 59.509 58.200 0.023 0.000 0.981 66 S CB 0.021 63.244 63.200 0.039 0.000 0.818 66 S HN 0.319 nan 8.310 nan 0.000 0.472 67 G N -0.031 108.774 108.800 0.009 0.000 3.341 67 G HA2 0.489 4.449 3.960 0.000 0.000 0.177 67 G HA3 0.489 4.449 3.960 0.000 0.000 0.177 67 G C -0.429 174.466 174.900 -0.007 0.000 1.236 67 G CA 0.245 45.345 45.100 -0.001 0.000 0.888 67 G HN 0.515 nan 8.290 nan 0.000 0.644 68 T N -1.485 113.061 114.554 -0.013 0.000 2.875 68 T HA 0.590 4.941 4.350 0.000 0.000 0.284 68 T C -0.727 173.962 174.700 -0.019 0.000 0.995 68 T CA -0.563 61.524 62.100 -0.023 0.000 1.060 68 T CB 1.783 70.630 68.868 -0.035 0.000 0.967 68 T HN 0.422 nan 8.240 nan 0.000 0.476 69 V N 4.297 124.195 119.914 -0.026 0.000 2.376 69 V HA 0.328 4.448 4.120 0.000 0.000 0.287 69 V C 0.370 176.429 176.094 -0.058 0.000 1.015 69 V CA -1.013 61.275 62.300 -0.020 0.000 0.834 69 V CB 0.870 32.689 31.823 -0.007 0.000 1.001 69 V HN 0.865 nan 8.190 nan 0.000 0.428 70 L N 3.317 124.500 121.223 -0.067 0.000 2.482 70 L HA 0.385 4.726 4.340 0.000 0.000 0.273 70 L C -0.084 176.640 176.870 -0.243 0.000 1.228 70 L CA 0.492 55.209 54.840 -0.205 0.000 0.827 70 L CB 0.315 42.260 42.059 -0.190 0.000 1.099 70 L HN 0.633 nan 8.230 nan 0.000 0.494 71 D N 0.011 120.134 120.400 -0.461 0.000 2.970 71 D HA 0.310 4.951 4.640 0.000 0.000 0.230 71 D C -0.956 175.054 176.300 -0.484 0.000 1.276 71 D CA -0.474 53.339 54.000 -0.312 0.000 0.910 71 D CB 1.025 41.728 40.800 -0.162 0.000 1.590 71 D HN 0.290 nan 8.370 nan 0.000 0.551 72 W N 3.350 124.593 121.300 -0.094 0.000 2.926 72 W HA 0.355 5.015 4.660 0.000 0.000 0.419 72 W C 1.843 178.236 176.519 -0.209 0.000 0.993 72 W CA -0.549 56.706 57.345 -0.149 0.000 2.025 72 W CB 0.304 29.668 29.460 -0.161 0.000 1.152 72 W HN 0.378 nan 8.180 nan 0.000 0.659 73 K N 1.233 121.601 120.400 -0.054 0.000 2.025 73 K HA -0.193 4.127 4.320 0.000 0.000 0.207 73 K C 2.277 178.581 176.600 -0.494 0.000 1.049 73 K CA 2.175 58.354 56.287 -0.181 0.000 0.933 73 K CB -0.197 32.236 32.500 -0.112 0.000 0.714 73 K HN 0.124 nan 8.250 nan 0.000 0.438 74 S N 1.071 116.555 115.700 -0.361 0.000 2.400 74 S HA -0.153 4.317 4.470 0.000 0.000 0.232 74 S C 1.999 176.373 174.600 -0.377 0.000 1.025 74 S CA 1.062 59.037 58.200 -0.376 0.000 0.993 74 S CB -0.594 62.523 63.200 -0.139 0.000 0.808 74 S HN 0.331 nan 8.310 nan 0.000 0.478 75 L N 0.396 121.484 121.223 -0.225 0.000 2.275 75 L HA -0.010 4.330 4.340 0.000 0.000 0.215 75 L C 0.331 177.177 176.870 -0.041 0.000 1.119 75 L CA 0.997 55.794 54.840 -0.072 0.000 0.790 75 L CB -1.035 41.033 42.059 0.016 0.000 0.919 75 L HN 0.472 nan 8.230 nan 0.000 0.443 76 H N -1.047 118.012 119.070 -0.018 0.000 2.604 76 H HA -0.145 4.411 4.556 0.000 0.000 0.321 76 H C 0.082 175.363 175.328 -0.078 0.000 1.132 76 H CA -0.149 55.878 56.048 -0.035 0.000 1.129 76 H CB -1.918 27.832 29.762 -0.019 0.000 1.526 76 H HN 0.219 nan 8.280 nan 0.000 0.415 77 L N 1.234 122.386 121.223 -0.120 0.000 2.452 77 L HA 0.033 4.373 4.340 0.000 0.000 0.267 77 L C 1.444 178.241 176.870 -0.121 0.000 1.188 77 L CA 0.030 54.694 54.840 -0.293 0.000 0.821 77 L CB 0.303 41.852 42.059 -0.850 0.000 1.102 77 L HN 0.535 nan 8.230 nan 0.000 0.470 78 N N 1.441 120.144 118.700 0.006 0.000 2.714 78 N HA 0.251 4.992 4.740 0.000 0.000 0.298 78 N C -0.243 175.399 175.510 0.220 0.000 1.298 78 N CA -0.123 52.992 53.050 0.108 0.000 1.007 78 N CB 0.915 39.468 38.487 0.110 0.000 1.318 78 N HN 0.720 nan 8.380 nan 0.000 0.516 79 G N 0.637 109.576 108.800 0.231 0.000 2.506 79 G HA2 0.367 4.327 3.960 0.000 0.000 0.292 79 G HA3 0.367 4.327 3.960 0.000 0.000 0.292 79 G C -3.424 171.589 174.900 0.189 0.000 1.425 79 G CA -0.881 44.395 45.100 0.294 0.000 0.788 79 G HN 0.061 nan 8.290 nan 0.000 0.490 80 P HA 0.426 nan 4.420 nan 0.000 0.279 80 P C -0.407 176.914 177.300 0.034 0.000 1.239 80 P CA -0.374 62.757 63.100 0.051 0.000 0.789 80 P CB 1.569 33.284 31.700 0.024 0.000 0.933 81 I N 4.031 124.572 120.570 -0.048 0.000 2.301 81 I HA 0.185 4.355 4.170 0.000 0.000 0.292 81 I C 0.846 176.923 176.117 -0.067 0.000 1.046 81 I CA -0.457 60.763 61.300 -0.134 0.000 1.282 81 I CB 0.546 38.405 38.000 -0.234 0.000 1.409 81 I HN 0.198 nan 8.210 nan 0.000 0.484 82 V N 3.183 123.059 119.914 -0.062 0.000 3.141 82 V HA 0.909 5.029 4.120 0.000 0.000 0.312 82 V C -1.076 174.996 176.094 -0.036 0.000 1.157 82 V CA -0.573 61.705 62.300 -0.036 0.000 1.041 82 V CB 2.958 34.763 31.823 -0.030 0.000 1.071 82 V HN 0.641 nan 8.190 nan 0.000 0.441 83 D N -0.149 120.239 120.400 -0.021 0.000 2.728 83 D HA 0.429 5.069 4.640 0.000 0.000 0.249 83 D C -1.338 174.957 176.300 -0.009 0.000 1.225 83 D CA -0.323 53.666 54.000 -0.018 0.000 0.748 83 D CB 2.311 43.104 40.800 -0.011 0.000 1.326 83 D HN 1.124 nan 8.370 nan 0.000 0.426 84 K N 0.811 121.205 120.400 -0.011 0.000 2.238 84 K HA 0.756 5.076 4.320 0.000 0.000 0.239 84 K C -1.168 175.462 176.600 0.051 0.000 0.987 84 K CA -0.553 55.741 56.287 0.012 0.000 0.857 84 K CB 1.739 34.234 32.500 -0.009 0.000 1.154 84 K HN 0.336 nan 8.250 nan 0.000 0.439 85 H N -0.144 118.896 119.070 -0.049 0.000 2.865 85 H HA 0.473 5.029 4.556 0.000 0.000 0.362 85 H C -1.674 173.611 175.328 -0.071 0.000 1.114 85 H CA -0.729 55.283 56.048 -0.061 0.000 1.208 85 H CB 2.034 31.759 29.762 -0.061 0.000 1.727 85 H HN 0.760 nan 8.280 nan 0.000 0.534 86 S N 1.122 116.946 115.700 0.206 0.000 2.689 86 S HA 0.396 4.866 4.470 0.000 0.000 0.306 86 S C 0.484 174.978 174.600 -0.176 0.000 1.104 86 S CA 0.045 58.225 58.200 -0.032 0.000 0.973 86 S CB 0.924 64.121 63.200 -0.005 0.000 1.121 86 S HN 0.751 nan 8.310 nan 0.000 0.523 87 T N -0.325 114.117 114.554 -0.186 0.000 3.186 87 T HA 0.557 4.907 4.350 0.000 0.000 0.257 87 T C 0.942 175.557 174.700 -0.141 0.000 1.029 87 T CA 0.412 62.356 62.100 -0.259 0.000 0.916 87 T CB -0.868 67.849 68.868 -0.251 0.000 1.041 87 T HN 1.655 nan 8.240 nan 0.000 0.562 88 G N -0.726 108.027 108.800 -0.079 0.000 2.781 88 G HA2 0.412 4.372 3.960 0.000 0.000 0.683 88 G HA3 0.412 4.372 3.960 0.000 0.000 0.683 88 G C -0.138 174.761 174.900 -0.003 0.000 1.390 88 G CA -0.539 44.536 45.100 -0.041 0.000 0.850 88 G HN 1.702 nan 8.290 nan 0.000 0.557 89 G N -2.223 106.581 108.800 0.008 0.000 2.338 89 G HA2 0.625 4.585 3.960 0.000 0.000 0.295 89 G HA3 0.625 4.585 3.960 0.000 0.000 0.295 89 G C -1.155 173.763 174.900 0.030 0.000 1.461 89 G CA 0.270 45.388 45.100 0.031 0.000 0.817 89 G HN 1.733 nan 8.290 nan 0.000 0.556 90 V N 1.327 121.269 119.914 0.047 0.000 2.385 90 V HA 0.594 4.714 4.120 0.000 0.000 0.269 90 V C 1.414 177.536 176.094 0.046 0.000 1.043 90 V CA 1.304 63.636 62.300 0.053 0.000 0.906 90 V CB 0.353 32.223 31.823 0.078 0.000 0.995 90 V HN 2.484 nan 8.190 nan 0.000 0.467 91 G N 4.463 113.282 108.800 0.032 0.000 2.175 91 G HA2 -0.222 3.738 3.960 0.000 0.000 0.244 91 G HA3 -0.222 3.738 3.960 0.000 0.000 0.244 91 G C 0.163 175.059 174.900 -0.006 0.000 0.982 91 G CA 0.087 45.202 45.100 0.023 0.000 0.641 91 G HN 0.772 nan 8.290 nan 0.000 0.527 92 D N 0.654 121.047 120.400 -0.013 0.000 2.597 92 D HA 0.351 4.991 4.640 0.000 0.000 0.228 92 D C 1.218 177.479 176.300 -0.065 0.000 1.120 92 D CA 0.445 54.423 54.000 -0.035 0.000 1.083 92 D CB 0.404 41.190 40.800 -0.024 0.000 1.116 92 D HN 0.232 nan 8.370 nan 0.000 0.487 93 V N 2.805 122.664 119.914 -0.092 0.000 3.421 93 V HA -0.019 4.101 4.120 0.000 0.000 0.316 93 V C 1.928 177.907 176.094 -0.192 0.000 1.347 93 V CA 1.052 63.274 62.300 -0.130 0.000 1.183 93 V CB -0.573 31.171 31.823 -0.130 0.000 1.092 93 V HN 0.671 nan 8.190 nan 0.000 0.433 94 T N -3.147 111.300 114.554 -0.179 0.000 2.849 94 T HA -0.197 4.153 4.350 0.000 0.000 0.270 94 T C 1.970 176.553 174.700 -0.196 0.000 1.066 94 T CA 1.909 63.877 62.100 -0.219 0.000 1.130 94 T CB -0.326 68.444 68.868 -0.164 0.000 0.864 94 T HN 0.405 nan 8.240 nan 0.000 0.481 95 S N 0.609 116.222 115.700 -0.146 0.000 2.402 95 S HA 0.142 4.612 4.470 0.000 0.000 0.229 95 S C 1.879 176.402 174.600 -0.129 0.000 1.021 95 S CA 0.640 58.771 58.200 -0.115 0.000 0.974 95 S CB -0.523 62.627 63.200 -0.083 0.000 0.800 95 S HN 0.561 nan 8.310 nan 0.000 0.484 96 L N -0.054 121.064 121.223 -0.175 0.000 2.141 96 L HA -0.089 4.251 4.340 0.000 0.000 0.209 96 L C 2.186 178.873 176.870 -0.305 0.000 1.094 96 L CA 1.008 55.719 54.840 -0.215 0.000 0.763 96 L CB -0.421 41.476 42.059 -0.269 0.000 0.908 96 L HN 0.386 nan 8.230 nan 0.000 0.437 97 M N -0.946 118.467 119.600 -0.311 0.000 2.429 97 M HA -0.045 4.435 4.480 0.000 0.000 0.265 97 M C 2.092 178.299 176.300 -0.154 0.000 1.120 97 M CA 1.153 56.288 55.300 -0.276 0.000 1.173 97 M CB -0.383 31.960 32.600 -0.429 0.000 1.343 97 M HN 0.052 nan 8.290 nan 0.000 0.464 98 L N 0.153 121.282 121.223 -0.155 0.000 2.012 98 L HA -0.119 4.221 4.340 0.000 0.000 0.210 98 L C 2.273 179.102 176.870 -0.069 0.000 1.073 98 L CA 2.027 56.805 54.840 -0.103 0.000 0.748 98 L CB -0.952 41.045 42.059 -0.104 0.000 0.891 98 L HN 0.388 nan 8.230 nan 0.000 0.431 99 G N -0.281 108.485 108.800 -0.057 0.000 2.514 99 G HA2 -0.241 3.719 3.960 0.000 0.000 0.217 99 G HA3 -0.241 3.719 3.960 0.000 0.000 0.217 99 G C -0.734 174.156 174.900 -0.016 0.000 1.198 99 G CA 1.068 46.152 45.100 -0.026 0.000 0.780 99 G HN 0.377 nan 8.290 nan 0.000 0.565 100 P HA -0.070 nan 4.420 nan 0.000 0.214 100 P C 2.287 179.587 177.300 -0.001 0.000 1.163 100 P CA 1.238 64.359 63.100 0.035 0.000 0.883 100 P CB -0.144 31.602 31.700 0.077 0.000 0.788 101 M N -1.100 118.495 119.600 -0.008 0.000 2.089 101 M HA -0.178 4.302 4.480 0.000 0.000 0.257 101 M C 1.866 178.145 176.300 -0.036 0.000 1.071 101 M CA 1.818 57.111 55.300 -0.011 0.000 1.096 101 M CB -1.062 31.536 32.600 -0.005 0.000 1.330 101 M HN -0.192 nan 8.290 nan 0.000 0.403 102 V N -0.321 119.562 119.914 -0.052 0.000 2.667 102 V HA -0.135 3.985 4.120 0.000 0.000 0.252 102 V C 2.463 178.491 176.094 -0.109 0.000 1.065 102 V CA 1.619 63.876 62.300 -0.072 0.000 1.083 102 V CB -1.204 30.576 31.823 -0.071 0.000 0.692 102 V HN 0.508 nan 8.190 nan 0.000 0.468 103 A N 0.222 122.971 122.820 -0.118 0.000 2.014 103 A HA 0.137 4.457 4.320 0.000 0.000 0.218 103 A C 2.252 179.738 177.584 -0.162 0.000 1.163 103 A CA 1.359 53.283 52.037 -0.187 0.000 0.652 103 A CB -0.445 18.462 19.000 -0.155 0.000 0.808 103 A HN 0.539 nan 8.150 nan 0.000 0.449 104 A N -1.896 120.869 122.820 -0.091 0.000 2.235 104 A HA 0.110 4.431 4.320 0.000 0.000 0.208 104 A C 1.323 178.867 177.584 -0.067 0.000 1.172 104 A CA 1.123 53.122 52.037 -0.063 0.000 0.786 104 A CB -0.759 18.226 19.000 -0.025 0.000 0.804 104 A HN 0.535 nan 8.150 nan 0.000 0.479 105 C N -1.475 117.773 119.300 -0.086 0.000 2.994 105 C HA 0.544 5.004 4.460 0.000 0.000 0.284 105 C C 1.725 176.659 174.990 -0.093 0.000 1.404 105 C CA -0.063 58.912 59.018 -0.072 0.000 1.775 105 C CB -0.759 26.948 27.740 -0.055 0.000 2.458 105 C HN 1.007 nan 8.230 nan 0.000 0.593 106 G N 0.821 109.531 108.800 -0.149 0.000 2.157 106 G HA2 -0.060 3.900 3.960 0.000 0.000 0.239 106 G HA3 -0.060 3.900 3.960 0.000 0.000 0.239 106 G C 0.246 174.998 174.900 -0.246 0.000 0.982 106 G CA -0.012 44.981 45.100 -0.178 0.000 0.650 106 G HN 0.821 nan 8.290 nan 0.000 0.527 107 G N -0.658 107.982 108.800 -0.267 0.000 2.371 107 G HA2 0.603 4.563 3.960 0.000 0.000 0.326 107 G HA3 0.603 4.563 3.960 0.000 0.000 0.326 107 G C -0.783 173.877 174.900 -0.398 0.000 1.127 107 G CA -0.882 44.082 45.100 -0.228 0.000 0.885 107 G HN 0.251 nan 8.290 nan 0.000 0.477 108 Y N 1.703 121.904 120.300 -0.165 0.000 2.335 108 Y HA 0.370 4.920 4.550 0.000 0.000 0.339 108 Y C 0.288 176.031 175.900 -0.261 0.000 0.987 108 Y CA -0.950 57.003 58.100 -0.244 0.000 1.140 108 Y CB 1.718 39.966 38.460 -0.353 0.000 1.173 108 Y HN 0.211 nan 8.280 nan 0.000 0.486 109 I N 6.138 126.642 120.570 -0.110 0.000 2.412 109 I HA 0.226 4.396 4.170 0.000 0.000 0.279 109 I C -2.576 173.504 176.117 -0.061 0.000 1.063 109 I CA -2.765 58.483 61.300 -0.087 0.000 1.193 109 I CB 0.945 38.913 38.000 -0.053 0.000 1.370 109 I HN 0.392 nan 8.210 nan 0.000 0.479 110 P HA 0.214 nan 4.420 nan 0.000 0.214 110 P C 0.178 177.647 177.300 0.280 0.000 1.826 110 P CA -0.372 62.825 63.100 0.160 0.000 0.977 110 P CB 0.324 32.130 31.700 0.177 0.000 1.930 111 M N 2.301 122.008 119.600 0.177 0.000 3.300 111 M HA 0.071 4.551 4.480 0.000 0.000 0.237 111 M C 0.321 176.667 176.300 0.076 0.000 1.613 111 M CA 0.385 55.743 55.300 0.097 0.000 1.690 111 M CB -0.627 32.003 32.600 0.050 0.000 1.288 111 M HN 0.135 nan 8.290 nan 0.000 0.520 112 I N 2.038 122.640 120.570 0.053 0.000 2.311 112 I HA 0.030 4.200 4.170 0.000 0.000 0.297 112 I C 0.691 176.766 176.117 -0.070 0.000 1.131 112 I CA -0.165 61.113 61.300 -0.035 0.000 1.289 112 I CB 0.170 38.145 38.000 -0.043 0.000 1.446 112 I HN 0.502 nan 8.210 nan 0.000 0.524 113 S N 3.995 119.649 115.700 -0.076 0.000 2.546 113 S HA 0.623 5.093 4.470 0.000 0.000 0.265 113 S C 0.953 175.503 174.600 -0.083 0.000 1.190 113 S CA -0.192 57.954 58.200 -0.090 0.000 1.014 113 S CB 1.141 64.295 63.200 -0.077 0.000 1.087 113 S HN 0.818 nan 8.310 nan 0.000 0.525 114 G N 0.066 108.822 108.800 -0.073 0.000 5.609 114 G HA2 0.324 4.284 3.960 0.000 0.000 0.195 114 G HA3 0.324 4.284 3.960 0.000 0.000 0.195 114 G C 0.004 174.880 174.900 -0.041 0.000 0.749 114 G CA 0.019 45.090 45.100 -0.049 0.000 0.662 114 G HN 0.764 nan 8.290 nan 0.000 0.288 115 R N -0.980 119.493 120.500 -0.046 0.000 3.630 115 R HA -0.102 4.239 4.340 0.000 0.000 0.547 115 R C 0.713 176.982 176.300 -0.052 0.000 0.241 115 R CA 1.345 57.422 56.100 -0.038 0.000 1.698 115 R CB -1.417 28.877 30.300 -0.011 0.000 0.916 115 R HN 1.640 nan 8.270 nan 0.000 0.601 116 G N -0.067 108.703 108.800 -0.050 0.000 4.034 116 G HA2 0.425 4.385 3.960 0.000 0.000 0.243 116 G HA3 0.425 4.385 3.960 0.000 0.000 0.243 116 G C -1.076 173.776 174.900 -0.081 0.000 3.856 116 G CA -0.670 44.379 45.100 -0.085 0.000 0.558 116 G HN 0.310 nan 8.290 nan 0.000 0.231 117 L N 1.012 122.214 121.223 -0.036 0.000 2.485 117 L HA 0.587 4.928 4.340 0.000 0.000 0.275 117 L C 1.635 178.503 176.870 -0.003 0.000 1.207 117 L CA 2.241 57.076 54.840 -0.007 0.000 0.855 117 L CB 0.902 42.974 42.059 0.021 0.000 1.114 117 L HN 0.934 nan 8.230 nan 0.000 0.485 118 G N 1.360 110.180 108.800 0.033 0.000 2.905 118 G HA2 -0.194 3.766 3.960 0.000 0.000 0.199 118 G HA3 -0.194 3.766 3.960 0.000 0.000 0.199 118 G C 0.322 175.336 174.900 0.190 0.000 1.370 118 G CA 0.463 45.635 45.100 0.120 0.000 0.966 118 G HN 1.262 nan 8.290 nan 0.000 0.522 119 H N -1.283 117.810 119.070 0.038 0.000 3.947 119 H HA 0.459 5.016 4.556 0.000 0.000 0.269 119 H C -0.543 174.804 175.328 0.031 0.000 1.133 119 H CA 0.451 56.520 56.048 0.035 0.000 1.123 119 H CB -0.476 29.313 29.762 0.044 0.000 3.514 119 H HN 0.424 nan 8.280 nan 0.000 0.726 120 T N 0.904 115.296 114.554 -0.271 0.000 2.906 120 T HA 0.476 4.827 4.350 0.000 0.000 0.302 120 T C 0.799 175.441 174.700 -0.097 0.000 1.002 120 T CA -0.327 61.646 62.100 -0.212 0.000 0.988 120 T CB 1.469 70.155 68.868 -0.304 0.000 0.972 120 T HN 0.577 nan 8.240 nan 0.000 0.447 121 G N 2.559 111.329 108.800 -0.050 0.000 2.661 121 G HA2 0.436 4.397 3.960 0.000 0.000 0.292 121 G HA3 0.436 4.397 3.960 0.000 0.000 0.292 121 G C 0.736 175.613 174.900 -0.038 0.000 0.781 121 G CA -0.511 44.571 45.100 -0.030 0.000 1.860 121 G HN 0.892 nan 8.290 nan 0.000 0.512 122 G N 1.469 110.245 108.800 -0.040 0.000 2.614 122 G HA2 0.318 4.278 3.960 0.000 0.000 0.239 122 G HA3 0.318 4.278 3.960 0.000 0.000 0.239 122 G C 1.301 176.174 174.900 -0.045 0.000 1.240 122 G CA 0.421 45.493 45.100 -0.046 0.000 0.842 122 G HN 0.693 nan 8.290 nan 0.000 0.584 123 T N -0.187 114.331 114.554 -0.061 0.000 2.904 123 T HA -0.074 4.276 4.350 0.000 0.000 0.267 123 T C 2.351 176.994 174.700 -0.095 0.000 1.059 123 T CA 0.822 62.874 62.100 -0.079 0.000 1.137 123 T CB -0.267 68.550 68.868 -0.085 0.000 0.879 123 T HN 0.267 nan 8.240 nan 0.000 0.467 124 L N 1.073 122.248 121.223 -0.080 0.000 2.081 124 L HA -0.126 4.215 4.340 0.000 0.000 0.212 124 L C 2.560 179.384 176.870 -0.077 0.000 1.080 124 L CA 1.744 56.532 54.840 -0.088 0.000 0.754 124 L CB -0.583 41.426 42.059 -0.083 0.000 0.893 124 L HN 0.320 nan 8.230 nan 0.000 0.433 125 D N -0.252 120.136 120.400 -0.020 0.000 2.234 125 D HA -0.104 4.536 4.640 0.000 0.000 0.205 125 D C 2.120 178.401 176.300 -0.031 0.000 0.962 125 D CA 0.829 54.872 54.000 0.072 0.000 0.855 125 D CB 0.119 41.024 40.800 0.175 0.000 0.951 125 D HN 0.365 nan 8.370 nan 0.000 0.500 126 K N 0.634 120.987 120.400 -0.079 0.000 2.025 126 K HA -0.014 4.306 4.320 0.000 0.000 0.207 126 K C 2.262 178.702 176.600 -0.267 0.000 1.049 126 K CA 0.552 56.764 56.287 -0.125 0.000 0.933 126 K CB -0.139 32.298 32.500 -0.104 0.000 0.714 126 K HN 0.085 nan 8.250 nan 0.000 0.438 127 L N 1.365 122.387 121.223 -0.335 0.000 2.353 127 L HA -0.160 4.180 4.340 0.000 0.000 0.220 127 L C 1.674 178.199 176.870 -0.575 0.000 1.133 127 L CA 1.043 55.524 54.840 -0.599 0.000 0.798 127 L CB -0.233 41.358 42.059 -0.781 0.000 0.922 127 L HN 0.251 nan 8.230 nan 0.000 0.445 128 E N -0.810 119.118 120.200 -0.453 0.000 2.489 128 E HA -0.063 4.287 4.350 0.000 0.000 0.193 128 E C 1.803 177.932 176.600 -0.784 0.000 1.057 128 E CA 0.669 56.777 56.400 -0.486 0.000 0.866 128 E CB 0.202 29.669 29.700 -0.388 0.000 0.916 128 E HN 0.466 nan 8.360 nan 0.000 0.500 129 S N 0.218 115.480 115.700 -0.729 0.000 2.603 129 S HA 0.096 4.566 4.470 0.000 0.000 0.220 129 S C 0.812 175.300 174.600 -0.187 0.000 0.967 129 S CA -0.096 57.818 58.200 -0.477 0.000 0.920 129 S CB -0.155 62.914 63.200 -0.220 0.000 0.773 129 S HN 0.076 nan 8.310 nan 0.000 0.529 130 I N 3.015 123.432 120.570 -0.255 0.000 2.297 130 I HA 0.305 4.475 4.170 0.000 0.000 0.291 130 I C -2.646 173.403 176.117 -0.113 0.000 1.033 130 I CA -2.679 58.486 61.300 -0.226 0.000 1.253 130 I CB 0.932 38.589 38.000 -0.572 0.000 1.396 130 I HN -0.152 nan 8.210 nan 0.000 0.476 131 P HA -0.075 nan 4.420 nan 0.000 0.247 131 P C 0.909 178.198 177.300 -0.019 0.000 1.141 131 P CA 1.016 64.129 63.100 0.022 0.000 0.858 131 P CB 0.120 31.883 31.700 0.105 0.000 0.804 132 G N 3.092 111.890 108.800 -0.003 0.000 2.194 132 G HA2 -0.297 3.663 3.960 0.000 0.000 0.236 132 G HA3 -0.297 3.663 3.960 0.000 0.000 0.236 132 G C 0.146 175.017 174.900 -0.049 0.000 0.987 132 G CA -0.649 44.437 45.100 -0.024 0.000 0.635 132 G HN 0.504 nan 8.290 nan 0.000 0.520 133 F N 2.778 122.623 119.950 -0.175 0.000 2.539 133 F HA 0.408 4.935 4.527 0.000 0.000 0.393 133 F C 0.593 176.303 175.800 -0.149 0.000 1.032 133 F CA 0.149 58.030 58.000 -0.198 0.000 1.120 133 F CB 0.481 39.322 39.000 -0.264 0.000 1.014 133 F HN 0.125 nan 8.300 nan 0.000 0.546 134 D N 6.761 126.813 120.400 -0.579 0.000 2.359 134 D HA 0.127 4.768 4.640 0.000 0.000 0.230 134 D C 0.883 176.894 176.300 -0.481 0.000 1.118 134 D CA -0.344 53.441 54.000 -0.358 0.000 0.844 134 D CB 0.422 41.079 40.800 -0.239 0.000 1.059 134 D HN 0.550 nan 8.370 nan 0.000 0.493 135 I N 0.048 120.410 120.570 -0.347 0.000 3.812 135 I HA 0.292 4.462 4.170 0.000 0.000 0.320 135 I C -0.417 175.342 176.117 -0.596 0.000 1.276 135 I CA -0.137 60.908 61.300 -0.425 0.000 1.164 135 I CB -0.126 37.615 38.000 -0.431 0.000 1.009 135 I HN 0.065 nan 8.210 nan 0.000 0.431 136 F N 3.840 123.730 119.950 -0.101 0.000 2.739 136 F HA 0.502 5.029 4.527 0.000 0.000 0.345 136 F C -2.108 173.637 175.800 -0.092 0.000 1.373 136 F CA -2.898 55.045 58.000 -0.095 0.000 1.160 136 F CB -0.088 38.871 39.000 -0.069 0.000 1.137 136 F HN 0.038 nan 8.300 nan 0.000 0.524 137 P HA 0.095 nan 4.420 nan 0.000 0.275 137 P C -0.175 177.158 177.300 0.056 0.000 1.228 137 P CA -0.209 62.917 63.100 0.044 0.000 0.786 137 P CB 1.329 33.067 31.700 0.063 0.000 0.927 138 D N 2.008 122.440 120.400 0.053 0.000 2.361 138 D HA -0.042 4.598 4.640 0.000 0.000 0.239 138 D C 0.518 176.866 176.300 0.080 0.000 1.200 138 D CA -0.274 53.750 54.000 0.040 0.000 0.915 138 D CB 0.922 41.735 40.800 0.021 0.000 1.170 138 D HN 0.294 nan 8.370 nan 0.000 0.444 139 D N 0.588 121.022 120.400 0.056 0.000 2.126 139 D HA -0.206 4.434 4.640 0.000 0.000 0.190 139 D C 1.585 177.956 176.300 0.118 0.000 1.001 139 D CA 1.352 55.409 54.000 0.095 0.000 0.841 139 D CB -0.143 40.667 40.800 0.017 0.000 0.949 139 D HN 0.478 nan 8.370 nan 0.000 0.446 140 N N 0.738 119.473 118.700 0.059 0.000 2.166 140 N HA -0.169 4.571 4.740 0.000 0.000 0.186 140 N C 1.943 177.493 175.510 0.066 0.000 1.019 140 N CA 0.704 53.779 53.050 0.043 0.000 0.856 140 N CB -0.241 38.258 38.487 0.019 0.000 0.993 140 N HN 0.112 nan 8.380 nan 0.000 0.426 141 R N 0.978 121.529 120.500 0.085 0.000 2.075 141 R HA -0.015 4.325 4.340 0.000 0.000 0.232 141 R C 1.971 178.359 176.300 0.146 0.000 1.126 141 R CA 0.751 56.903 56.100 0.086 0.000 0.963 141 R CB -1.070 29.271 30.300 0.068 0.000 0.858 141 R HN 0.148 nan 8.270 nan 0.000 0.435 142 F N 1.226 121.194 119.950 0.030 0.000 2.075 142 F HA -0.098 4.430 4.527 0.000 0.000 0.297 142 F C 1.926 177.807 175.800 0.136 0.000 1.113 142 F CA 1.781 59.824 58.000 0.070 0.000 1.218 142 F CB -0.371 38.673 39.000 0.073 0.000 0.984 142 F HN -0.033 nan 8.300 nan 0.000 0.472 143 R N 0.239 120.772 120.500 0.054 0.000 2.139 143 R HA -0.180 4.160 4.340 0.000 0.000 0.243 143 R C 2.179 178.487 176.300 0.014 0.000 1.145 143 R CA 1.826 57.936 56.100 0.016 0.000 0.976 143 R CB -0.431 29.876 30.300 0.011 0.000 0.866 143 R HN 0.487 nan 8.270 nan 0.000 0.449 144 E N 0.378 120.588 120.200 0.017 0.000 2.046 144 E HA -0.150 4.200 4.350 0.000 0.000 0.190 144 E C 2.073 178.673 176.600 -0.000 0.000 0.982 144 E CA 1.061 57.469 56.400 0.014 0.000 0.800 144 E CB -0.088 29.625 29.700 0.021 0.000 0.756 144 E HN 0.322 nan 8.360 nan 0.000 0.449 145 I N 1.355 121.918 120.570 -0.011 0.000 2.208 145 I HA -0.284 3.886 4.170 0.000 0.000 0.245 145 I C 2.355 178.448 176.117 -0.040 0.000 1.097 145 I CA 0.731 62.021 61.300 -0.016 0.000 1.363 145 I CB -0.336 37.669 38.000 0.009 0.000 1.051 145 I HN 0.140 nan 8.210 nan 0.000 0.413 146 I N 1.203 121.702 120.570 -0.118 0.000 2.127 146 I HA -0.324 3.846 4.170 0.000 0.000 0.241 146 I C 2.604 178.749 176.117 0.047 0.000 1.075 146 I CA 1.790 63.019 61.300 -0.118 0.000 1.334 146 I CB -1.211 36.596 38.000 -0.321 0.000 1.040 146 I HN 0.320 nan 8.210 nan 0.000 0.405 147 K N 0.613 121.033 120.400 0.033 0.000 2.057 147 K HA -0.197 4.123 4.320 0.000 0.000 0.207 147 K C 1.656 178.325 176.600 0.115 0.000 1.049 147 K CA 1.718 58.059 56.287 0.090 0.000 0.931 147 K CB 0.051 32.567 32.500 0.028 0.000 0.714 147 K HN 0.253 nan 8.250 nan 0.000 0.440 148 D N 0.117 120.551 120.400 0.056 0.000 2.084 148 D HA -0.112 4.528 4.640 0.000 0.000 0.199 148 D C 2.081 178.397 176.300 0.028 0.000 0.981 148 D CA 1.340 55.364 54.000 0.039 0.000 0.841 148 D CB -0.339 40.474 40.800 0.021 0.000 0.997 148 D HN 0.060 nan 8.370 nan 0.000 0.454 149 V N -0.403 119.519 119.914 0.012 0.000 2.346 149 V HA 0.118 4.238 4.120 0.000 0.000 0.244 149 V C 2.049 178.122 176.094 -0.034 0.000 1.037 149 V CA 1.803 64.100 62.300 -0.004 0.000 1.029 149 V CB -0.207 31.615 31.823 -0.001 0.000 0.663 149 V HN 0.536 nan 8.190 nan 0.000 0.454 150 G N -0.617 108.164 108.800 -0.031 0.000 2.436 150 G HA2 -0.190 3.770 3.960 0.000 0.000 0.204 150 G HA3 -0.190 3.770 3.960 0.000 0.000 0.204 150 G C 0.188 175.030 174.900 -0.097 0.000 1.026 150 G CA 0.028 45.054 45.100 -0.124 0.000 0.658 150 G HN 0.610 nan 8.290 nan 0.000 0.499 151 V N -0.239 119.645 119.914 -0.049 0.000 3.158 151 V HA 1.014 5.134 4.120 0.000 0.000 0.315 151 V C 0.221 176.334 176.094 0.032 0.000 1.148 151 V CA -0.420 61.872 62.300 -0.013 0.000 1.042 151 V CB 1.569 33.405 31.823 0.021 0.000 1.101 151 V HN 2.078 nan 8.190 nan 0.000 0.448 152 A N 1.775 124.654 122.820 0.099 0.000 2.549 152 A HA 0.663 4.983 4.320 0.000 0.000 0.306 152 A C -1.337 176.397 177.584 0.249 0.000 1.053 152 A CA -0.390 51.768 52.037 0.201 0.000 0.892 152 A CB 0.588 19.759 19.000 0.285 0.000 1.329 152 A HN 0.746 nan 8.150 nan 0.000 0.388 153 I N 4.583 125.280 120.570 0.211 0.000 2.337 153 I HA 0.462 4.633 4.170 0.000 0.000 0.285 153 I C 0.012 176.194 176.117 0.110 0.000 1.041 153 I CA -0.360 61.028 61.300 0.148 0.000 1.199 153 I CB 0.539 38.606 38.000 0.112 0.000 1.370 153 I HN 0.675 nan 8.210 nan 0.000 0.470 154 I N 1.846 122.421 120.570 0.010 0.000 2.846 154 I HA 0.874 5.044 4.170 0.000 0.000 0.307 154 I C 0.315 176.311 176.117 -0.201 0.000 1.053 154 I CA -0.818 60.395 61.300 -0.146 0.000 1.050 154 I CB 1.992 39.829 38.000 -0.272 0.000 1.239 154 I HN 0.412 nan 8.210 nan 0.000 0.439 155 G N 3.243 111.849 108.800 -0.322 0.000 2.444 155 G HA2 0.334 4.294 3.960 0.000 0.000 0.268 155 G HA3 0.334 4.294 3.960 0.000 0.000 0.268 155 G C -0.448 174.437 174.900 -0.025 0.000 1.203 155 G CA -0.669 44.300 45.100 -0.218 0.000 0.835 155 G HN 0.842 nan 8.290 nan 0.000 0.543 156 Q N 0.560 120.367 119.800 0.013 0.000 2.247 156 Q HA 0.056 4.396 4.340 0.000 0.000 0.288 156 Q C -0.375 175.672 176.000 0.079 0.000 1.079 156 Q CA 0.174 55.985 55.803 0.014 0.000 0.932 156 Q CB 0.093 28.831 28.738 -0.001 0.000 1.133 156 Q HN 0.239 nan 8.270 nan 0.000 0.377 157 T N 3.516 118.083 114.554 0.021 0.000 4.309 157 T HA 0.067 4.417 4.350 0.000 0.000 0.242 157 T C 0.699 175.387 174.700 -0.021 0.000 1.142 157 T CA 0.427 62.530 62.100 0.005 0.000 1.042 157 T CB -0.457 68.392 68.868 -0.030 0.000 1.366 157 T HN 0.844 nan 8.240 nan 0.000 0.942 158 S N 1.539 117.235 115.700 -0.006 0.000 4.067 158 S HA -0.311 4.159 4.470 0.000 0.000 0.505 158 S C 1.569 176.162 174.600 -0.012 0.000 1.684 158 S CA 2.066 60.259 58.200 -0.012 0.000 4.003 158 S CB -1.692 61.490 63.200 -0.029 0.000 1.163 158 S HN 0.960 nan 8.310 nan 0.000 0.458 159 S N 2.553 118.241 115.700 -0.020 0.000 3.283 159 S HA 0.150 4.620 4.470 0.000 0.000 0.249 159 S C 0.806 175.398 174.600 -0.013 0.000 1.050 159 S CA 0.639 58.829 58.200 -0.017 0.000 1.226 159 S CB -0.363 62.822 63.200 -0.024 0.000 1.061 159 S HN 0.378 nan 8.310 nan 0.000 0.488 160 L N 0.579 121.797 121.223 -0.008 0.000 2.115 160 L HA 0.519 4.859 4.340 0.000 0.000 0.200 160 L C 1.419 178.293 176.870 0.006 0.000 1.094 160 L CA 1.602 56.439 54.840 -0.004 0.000 0.769 160 L CB -0.528 41.526 42.059 -0.008 0.000 0.931 160 L HN 0.548 nan 8.230 nan 0.000 0.455 161 A N -1.540 121.288 122.820 0.013 0.000 2.943 161 A HA 0.543 4.863 4.320 0.000 0.000 0.327 161 A C -2.126 175.481 177.584 0.038 0.000 1.141 161 A CA -0.771 51.282 52.037 0.028 0.000 0.773 161 A CB 0.128 19.145 19.000 0.028 0.000 1.143 161 A HN 0.129 nan 8.150 nan 0.000 0.463 162 P HA -0.107 nan 4.420 nan 0.000 0.216 162 P C 1.879 179.216 177.300 0.063 0.000 1.153 162 P CA 1.846 64.968 63.100 0.037 0.000 0.844 162 P CB 0.303 32.013 31.700 0.017 0.000 0.787 163 A N 0.217 123.081 122.820 0.074 0.000 1.948 163 A HA -0.292 4.028 4.320 0.000 0.000 0.220 163 A C 2.175 179.878 177.584 0.199 0.000 1.177 163 A CA 2.396 54.502 52.037 0.115 0.000 0.636 163 A CB -1.814 17.265 19.000 0.133 0.000 0.815 163 A HN 0.157 nan 8.150 nan 0.000 0.449 164 D N -0.829 119.679 120.400 0.179 0.000 2.263 164 D HA -0.160 4.480 4.640 0.000 0.000 0.208 164 D C 1.848 178.280 176.300 0.219 0.000 0.971 164 D CA 1.451 55.569 54.000 0.197 0.000 0.867 164 D CB -0.029 40.830 40.800 0.097 0.000 0.929 164 D HN 0.368 nan 8.370 nan 0.000 0.492 165 K N 0.602 121.099 120.400 0.162 0.000 1.985 165 K HA -0.055 4.265 4.320 0.000 0.000 0.210 165 K C 2.057 178.764 176.600 0.177 0.000 1.047 165 K CA 1.397 57.776 56.287 0.153 0.000 0.932 165 K CB -0.141 32.414 32.500 0.092 0.000 0.716 165 K HN -0.000 nan 8.250 nan 0.000 0.439 166 R N -0.972 119.614 120.500 0.144 0.000 2.073 166 R HA -0.058 4.282 4.340 0.000 0.000 0.229 166 R C 2.329 178.741 176.300 0.186 0.000 1.120 166 R CA 1.139 57.307 56.100 0.114 0.000 0.967 166 R CB -0.531 29.795 30.300 0.043 0.000 0.862 166 R HN 0.226 nan 8.270 nan 0.000 0.436 167 F N 0.734 120.737 119.950 0.090 0.000 2.095 167 F HA -0.274 4.253 4.527 0.000 0.000 0.298 167 F C 2.232 178.102 175.800 0.116 0.000 1.104 167 F CA 1.230 59.297 58.000 0.112 0.000 1.232 167 F CB -0.874 38.207 39.000 0.135 0.000 0.987 167 F HN -0.004 nan 8.300 nan 0.000 0.475 168 Y N 0.460 120.924 120.300 0.273 0.000 2.200 168 Y HA -0.028 4.523 4.550 0.001 0.000 0.290 168 Y C 2.343 178.320 175.900 0.128 0.000 1.137 168 Y CA 1.455 59.638 58.100 0.138 0.000 1.163 168 Y CB -0.946 37.558 38.460 0.074 0.000 0.988 168 Y HN 0.033 nan 8.280 nan 0.000 0.518 169 A N -0.485 122.303 122.820 -0.052 0.000 1.908 169 A HA -0.211 4.109 4.320 0.000 0.000 0.218 169 A C 2.225 179.735 177.584 -0.124 0.000 1.181 169 A CA 2.491 54.451 52.037 -0.128 0.000 0.627 169 A CB -1.350 17.658 19.000 0.013 0.000 0.818 169 A HN 0.518 nan 8.150 nan 0.000 0.445 170 T N -0.403 114.139 114.554 -0.020 0.000 2.701 170 T HA -0.138 4.212 4.350 0.000 0.000 0.263 170 T C 2.048 176.738 174.700 -0.017 0.000 1.040 170 T CA 1.457 63.559 62.100 0.003 0.000 1.147 170 T CB -0.275 68.627 68.868 0.058 0.000 0.865 170 T HN 0.503 nan 8.240 nan 0.000 0.426 171 R N 0.857 121.368 120.500 0.018 0.000 2.117 171 R HA -0.151 4.190 4.340 0.000 0.000 0.243 171 R C 2.348 178.583 176.300 -0.107 0.000 1.143 171 R CA 1.744 57.844 56.100 0.000 0.000 0.968 171 R CB -0.408 29.928 30.300 0.060 0.000 0.863 171 R HN 0.414 nan 8.270 nan 0.000 0.444 172 D N 0.522 120.766 120.400 -0.260 0.000 2.178 172 D HA -0.126 4.515 4.640 0.000 0.000 0.201 172 D C 1.622 177.848 176.300 -0.122 0.000 0.980 172 D CA 1.066 54.918 54.000 -0.247 0.000 0.842 172 D CB 0.125 40.678 40.800 -0.411 0.000 0.948 172 D HN 0.448 nan 8.370 nan 0.000 0.472 173 I N -2.859 117.653 120.570 -0.098 0.000 3.968 173 I HA 0.214 4.385 4.170 0.000 0.000 0.328 173 I C 1.058 177.146 176.117 -0.047 0.000 1.290 173 I CA 0.549 61.813 61.300 -0.060 0.000 1.163 173 I CB 0.062 38.033 38.000 -0.047 0.000 1.024 173 I HN -0.066 nan 8.210 nan 0.000 0.413 174 T N -1.990 112.536 114.554 -0.047 0.000 3.134 174 T HA 0.587 4.938 4.350 0.000 0.000 0.260 174 T C 1.113 175.771 174.700 -0.069 0.000 1.027 174 T CA 0.241 62.317 62.100 -0.040 0.000 0.913 174 T CB 0.390 69.251 68.868 -0.012 0.000 1.046 174 T HN 0.662 nan 8.240 nan 0.000 0.553 175 A N 1.118 123.887 122.820 -0.085 0.000 2.860 175 A HA -0.177 4.143 4.320 0.000 0.000 0.267 175 A C 1.265 178.735 177.584 -0.191 0.000 1.421 175 A CA 1.303 53.262 52.037 -0.130 0.000 0.831 175 A CB -2.734 16.177 19.000 -0.149 0.000 1.041 175 A HN 1.242 nan 8.150 nan 0.000 0.623 176 T N -3.699 110.786 114.554 -0.116 0.000 3.228 176 T HA 0.430 4.780 4.350 0.000 0.000 0.278 176 T C 1.160 175.864 174.700 0.007 0.000 1.014 176 T CA 0.607 62.652 62.100 -0.091 0.000 0.904 176 T CB 0.553 69.416 68.868 -0.008 0.000 1.110 176 T HN 1.203 nan 8.240 nan 0.000 0.541 177 V N 2.451 122.370 119.914 0.007 0.000 2.488 177 V HA -0.003 4.117 4.120 0.000 0.000 0.246 177 V C 0.930 177.082 176.094 0.097 0.000 1.046 177 V CA 1.583 63.932 62.300 0.082 0.000 1.053 177 V CB -0.353 31.538 31.823 0.112 0.000 0.679 177 V HN 0.692 nan 8.190 nan 0.000 0.458 178 D N 1.158 121.590 120.400 0.053 0.000 2.801 178 D HA 0.094 4.734 4.640 0.000 0.000 0.232 178 D C 0.107 176.488 176.300 0.135 0.000 1.128 178 D CA 0.358 54.391 54.000 0.056 0.000 1.003 178 D CB 0.281 41.082 40.800 0.001 0.000 1.110 178 D HN 0.339 nan 8.370 nan 0.000 0.477 179 S N 0.774 116.551 115.700 0.128 0.000 2.733 179 S HA 0.291 4.761 4.470 0.000 0.000 0.307 179 S C 1.242 175.873 174.600 0.052 0.000 1.127 179 S CA -0.808 57.466 58.200 0.124 0.000 1.097 179 S CB 0.423 63.728 63.200 0.175 0.000 1.003 179 S HN 0.252 nan 8.310 nan 0.000 0.477 180 I N 5.038 125.617 120.570 0.015 0.000 2.185 180 I HA -0.118 4.052 4.170 0.000 0.000 0.246 180 I C -0.909 175.208 176.117 -0.000 0.000 1.088 180 I CA 1.325 62.630 61.300 0.007 0.000 1.347 180 I CB -1.106 36.884 38.000 -0.017 0.000 1.041 180 I HN 0.499 nan 8.210 nan 0.000 0.415 181 P HA -0.138 nan 4.420 nan 0.000 0.217 181 P C 1.923 179.213 177.300 -0.017 0.000 1.150 181 P CA 1.365 64.462 63.100 -0.006 0.000 0.832 181 P CB 0.037 31.739 31.700 0.004 0.000 0.787 182 L N -1.537 119.670 121.223 -0.026 0.000 2.109 182 L HA -0.111 4.229 4.340 0.000 0.000 0.207 182 L C 2.374 179.190 176.870 -0.090 0.000 1.086 182 L CA 1.236 56.017 54.840 -0.099 0.000 0.760 182 L CB -0.728 41.260 42.059 -0.118 0.000 0.910 182 L HN -0.056 nan 8.230 nan 0.000 0.437 183 I N -0.555 120.004 120.570 -0.018 0.000 2.202 183 I HA -0.247 3.923 4.170 0.000 0.000 0.242 183 I C 2.544 178.641 176.117 -0.033 0.000 1.091 183 I CA 1.402 62.705 61.300 0.005 0.000 1.368 183 I CB -0.665 37.393 38.000 0.096 0.000 1.058 183 I HN 0.213 nan 8.210 nan 0.000 0.410 184 T N 1.097 115.637 114.554 -0.024 0.000 2.624 184 T HA -0.265 4.085 4.350 0.000 0.000 0.268 184 T C 2.025 176.705 174.700 -0.032 0.000 1.041 184 T CA 1.877 63.959 62.100 -0.031 0.000 1.159 184 T CB -0.429 68.427 68.868 -0.019 0.000 0.863 184 T HN 0.510 nan 8.240 nan 0.000 0.434 185 A N 0.655 123.455 122.820 -0.034 0.000 1.969 185 A HA -0.030 4.290 4.320 0.000 0.000 0.218 185 A C 2.547 180.110 177.584 -0.035 0.000 1.169 185 A CA 1.949 53.971 52.037 -0.025 0.000 0.635 185 A CB -0.862 18.126 19.000 -0.020 0.000 0.810 185 A HN 0.460 nan 8.150 nan 0.000 0.445 186 S N -0.276 115.383 115.700 -0.068 0.000 2.355 186 S HA -0.106 4.364 4.470 0.000 0.000 0.222 186 S C 1.943 176.513 174.600 -0.049 0.000 1.031 186 S CA 1.369 59.525 58.200 -0.072 0.000 0.993 186 S CB -0.462 62.675 63.200 -0.105 0.000 0.859 186 S HN 0.489 nan 8.310 nan 0.000 0.453 187 I N 1.265 121.800 120.570 -0.059 0.000 2.179 187 I HA -0.177 3.994 4.170 0.000 0.000 0.242 187 I C 2.142 178.306 176.117 0.077 0.000 1.088 187 I CA 1.287 62.576 61.300 -0.019 0.000 1.357 187 I CB -0.336 37.577 38.000 -0.146 0.000 1.051 187 I HN 0.330 nan 8.210 nan 0.000 0.409 188 L N 0.271 121.517 121.223 0.037 0.000 2.291 188 L HA -0.111 4.230 4.340 0.000 0.000 0.214 188 L C 2.810 179.704 176.870 0.040 0.000 1.120 188 L CA 0.740 55.612 54.840 0.055 0.000 0.799 188 L CB -0.750 41.327 42.059 0.029 0.000 0.925 188 L HN 0.216 nan 8.230 nan 0.000 0.446 189 A N 0.435 123.270 122.820 0.026 0.000 1.892 189 A HA -0.220 4.100 4.320 0.000 0.000 0.218 189 A C 2.400 179.996 177.584 0.019 0.000 1.188 189 A CA 1.639 53.690 52.037 0.024 0.000 0.631 189 A CB -0.314 18.701 19.000 0.024 0.000 0.822 189 A HN 0.214 nan 8.150 nan 0.000 0.447 190 K N -0.315 120.089 120.400 0.007 0.000 2.002 190 K HA -0.111 4.209 4.320 0.000 0.000 0.209 190 K C 2.007 178.594 176.600 -0.021 0.000 1.048 190 K CA 1.315 57.592 56.287 -0.016 0.000 0.930 190 K CB -0.335 32.137 32.500 -0.046 0.000 0.714 190 K HN 0.301 nan 8.250 nan 0.000 0.438 191 K N 1.144 121.528 120.400 -0.028 0.000 2.026 191 K HA -0.032 4.288 4.320 0.000 0.000 0.208 191 K C 2.237 178.853 176.600 0.026 0.000 1.048 191 K CA 0.914 57.187 56.287 -0.022 0.000 0.929 191 K CB -0.537 31.955 32.500 -0.013 0.000 0.713 191 K HN 0.163 nan 8.250 nan 0.000 0.439 192 L N 0.732 121.976 121.223 0.035 0.000 2.549 192 L HA -0.099 4.241 4.340 0.000 0.000 0.230 192 L C 2.210 179.111 176.870 0.051 0.000 1.162 192 L CA 0.569 55.436 54.840 0.045 0.000 0.834 192 L CB -0.487 41.596 42.059 0.039 0.000 0.947 192 L HN 0.068 nan 8.230 nan 0.000 0.452 193 A N -0.121 122.726 122.820 0.045 0.000 2.016 193 A HA -0.106 4.215 4.320 0.000 0.000 0.217 193 A C 2.026 179.656 177.584 0.078 0.000 1.162 193 A CA 0.670 52.733 52.037 0.044 0.000 0.662 193 A CB -0.185 18.830 19.000 0.026 0.000 0.812 193 A HN 0.429 nan 8.150 nan 0.000 0.450 194 E N -0.552 119.717 120.200 0.114 0.000 2.515 194 E HA 0.149 4.499 4.350 0.000 0.000 0.201 194 E C 0.928 177.727 176.600 0.331 0.000 1.071 194 E CA 0.194 56.728 56.400 0.224 0.000 0.880 194 E CB -0.317 29.505 29.700 0.204 0.000 0.828 194 E HN 0.698 nan 8.360 nan 0.000 0.540 195 G N 1.838 110.764 108.800 0.210 0.000 2.314 195 G HA2 -0.293 3.667 3.960 0.000 0.000 0.292 195 G HA3 -0.293 3.667 3.960 0.000 0.000 0.292 195 G C 0.104 175.142 174.900 0.229 0.000 1.059 195 G CA -0.013 45.222 45.100 0.225 0.000 0.982 195 G HN 0.137 nan 8.290 nan 0.000 0.505 196 L N -0.926 120.379 121.223 0.137 0.000 2.476 196 L HA 0.403 4.743 4.340 0.000 0.000 0.255 196 L C 1.223 178.124 176.870 0.052 0.000 1.218 196 L CA -0.468 54.416 54.840 0.074 0.000 0.819 196 L CB 0.360 42.450 42.059 0.051 0.000 1.119 196 L HN 0.068 nan 8.230 nan 0.000 0.485 197 D N -0.632 119.783 120.400 0.024 0.000 2.470 197 D HA 0.302 4.942 4.640 0.000 0.000 0.238 197 D C -0.031 176.277 176.300 0.015 0.000 1.054 197 D CA 0.468 54.480 54.000 0.020 0.000 0.896 197 D CB 0.990 41.795 40.800 0.009 0.000 1.118 197 D HN 0.522 nan 8.370 nan 0.000 0.497 198 A N 0.162 122.988 122.820 0.009 0.000 2.587 198 A HA 0.696 5.016 4.320 0.000 0.000 0.293 198 A C -1.837 175.752 177.584 0.007 0.000 1.087 198 A CA -0.437 51.604 52.037 0.007 0.000 0.692 198 A CB 1.860 20.861 19.000 0.000 0.000 1.291 198 A HN 0.045 nan 8.150 nan 0.000 0.407 199 L N 0.188 121.417 121.223 0.008 0.000 2.479 199 L HA 0.883 5.223 4.340 0.000 0.000 0.255 199 L C -1.717 175.158 176.870 0.008 0.000 1.026 199 L CA -0.630 54.217 54.840 0.013 0.000 0.842 199 L CB 2.127 44.202 42.059 0.026 0.000 1.444 199 L HN 1.170 nan 8.230 nan 0.000 0.409 200 V N 4.039 123.960 119.914 0.012 0.000 2.610 200 V HA 0.552 4.673 4.120 0.000 0.000 0.298 200 V C -1.120 174.979 176.094 0.008 0.000 1.067 200 V CA -0.465 61.836 62.300 0.003 0.000 0.894 200 V CB 1.846 33.663 31.823 -0.008 0.000 1.015 200 V HN 0.759 nan 8.190 nan 0.000 0.432 201 M N 4.653 124.247 119.600 -0.009 0.000 2.188 201 M HA 0.426 4.906 4.480 0.000 0.000 0.357 201 M C -0.516 175.757 176.300 -0.045 0.000 1.204 201 M CA -0.080 55.198 55.300 -0.035 0.000 1.095 201 M CB 1.142 33.700 32.600 -0.069 0.000 1.604 201 M HN 0.763 nan 8.290 nan 0.000 0.464 202 D N 4.063 124.430 120.400 -0.054 0.000 2.485 202 D HA 0.305 4.945 4.640 0.000 0.000 0.229 202 D C -1.102 175.158 176.300 -0.068 0.000 1.101 202 D CA -0.322 53.651 54.000 -0.045 0.000 0.906 202 D CB 0.462 41.243 40.800 -0.032 0.000 1.019 202 D HN 0.240 nan 8.370 nan 0.000 0.516 203 V N 5.326 125.199 119.914 -0.068 0.000 2.389 203 V HA 0.185 4.305 4.120 0.000 0.000 0.264 203 V C 0.803 176.861 176.094 -0.060 0.000 1.049 203 V CA -0.737 61.517 62.300 -0.076 0.000 0.932 203 V CB 0.656 32.425 31.823 -0.089 0.000 1.011 203 V HN 0.265 nan 8.190 nan 0.000 0.475 204 K N 3.855 124.233 120.400 -0.036 0.000 2.295 204 K HA 0.494 4.815 4.320 0.000 0.000 0.270 204 K C -0.183 176.386 176.600 -0.053 0.000 1.011 204 K CA -0.166 56.108 56.287 -0.021 0.000 0.953 204 K CB 1.804 34.312 32.500 0.013 0.000 0.956 204 K HN 0.636 nan 8.250 nan 0.000 0.477 205 V N -2.688 117.177 119.914 -0.081 0.000 2.789 205 V HA 0.919 5.039 4.120 0.000 0.000 0.311 205 V C 0.137 176.196 176.094 -0.058 0.000 1.073 205 V CA 0.029 62.253 62.300 -0.128 0.000 0.921 205 V CB 1.224 32.860 31.823 -0.312 0.000 1.009 205 V HN 1.020 nan 8.190 nan 0.000 0.426 206 G N 2.994 111.781 108.800 -0.021 0.000 2.373 206 G HA2 0.129 4.089 3.960 0.000 0.000 0.634 206 G HA3 0.129 4.089 3.960 0.000 0.000 0.634 206 G C 0.617 175.529 174.900 0.020 0.000 1.267 206 G CA 0.313 45.422 45.100 0.015 0.000 1.008 206 G HN 2.198 nan 8.290 nan 0.000 0.497 207 S N -0.911 114.806 115.700 0.028 0.000 2.365 207 S HA 0.034 4.504 4.470 0.000 0.000 0.225 207 S C 2.347 176.964 174.600 0.029 0.000 1.039 207 S CA 2.403 60.617 58.200 0.024 0.000 1.033 207 S CB -0.688 62.528 63.200 0.026 0.000 0.887 207 S HN 2.258 nan 8.310 nan 0.000 0.447 208 G N 1.168 109.993 108.800 0.042 0.000 3.210 208 G HA2 0.537 4.497 3.960 0.000 0.000 0.220 208 G HA3 0.537 4.497 3.960 0.000 0.000 0.220 208 G C 0.262 175.203 174.900 0.069 0.000 1.200 208 G CA 0.104 45.238 45.100 0.057 0.000 0.834 208 G HN 0.847 nan 8.290 nan 0.000 0.524 209 A N -0.373 122.478 122.820 0.053 0.000 2.304 209 A HA 0.589 4.909 4.320 0.000 0.000 0.271 209 A C 0.755 178.407 177.584 0.112 0.000 1.091 209 A CA -0.622 51.455 52.037 0.066 0.000 0.812 209 A CB 0.699 19.711 19.000 0.020 0.000 1.056 209 A HN 0.220 nan 8.150 nan 0.000 0.489 210 F N 1.743 121.681 119.950 -0.020 0.000 2.060 210 F HA 0.026 4.553 4.527 0.000 0.000 0.295 210 F C 1.088 176.876 175.800 -0.020 0.000 1.120 210 F CA 1.128 59.121 58.000 -0.012 0.000 1.205 210 F CB -0.126 38.855 39.000 -0.030 0.000 0.986 210 F HN 0.354 nan 8.300 nan 0.000 0.470 211 M N 2.133 121.668 119.600 -0.107 0.000 2.243 211 M HA 0.112 4.593 4.480 0.000 0.000 0.341 211 M C -1.122 175.093 176.300 -0.142 0.000 1.130 211 M CA -2.187 52.983 55.300 -0.215 0.000 1.162 211 M CB -0.442 32.104 32.600 -0.091 0.000 1.497 211 M HN 0.039 nan 8.290 nan 0.000 0.456 212 P HA -0.068 nan 4.420 nan 0.000 0.217 212 P C 0.141 177.414 177.300 -0.046 0.000 1.150 212 P CA 1.222 64.269 63.100 -0.090 0.000 0.832 212 P CB 0.037 31.682 31.700 -0.091 0.000 0.787 213 T N -5.219 109.312 114.554 -0.039 0.000 2.907 213 T HA 0.265 4.616 4.350 0.000 0.000 0.292 213 T C 0.519 175.230 174.700 0.017 0.000 1.043 213 T CA -0.747 61.355 62.100 0.004 0.000 1.003 213 T CB 1.306 70.181 68.868 0.011 0.000 1.084 213 T HN -0.121 nan 8.240 nan 0.000 0.483 214 Y N 1.679 121.935 120.300 -0.075 0.000 2.151 214 Y HA -0.180 4.370 4.550 0.000 0.000 0.284 214 Y C 2.114 177.972 175.900 -0.070 0.000 1.166 214 Y CA 2.070 60.111 58.100 -0.098 0.000 1.163 214 Y CB -0.253 38.146 38.460 -0.101 0.000 0.974 214 Y HN 0.787 nan 8.280 nan 0.000 0.511 215 E N 0.131 120.397 120.200 0.111 0.000 2.204 215 E HA -0.143 4.207 4.350 0.000 0.000 0.195 215 E C 2.011 178.577 176.600 -0.057 0.000 0.990 215 E CA 1.290 57.711 56.400 0.036 0.000 0.821 215 E CB -0.258 29.482 29.700 0.066 0.000 0.750 215 E HN 0.535 nan 8.360 nan 0.000 0.477 216 L N -0.326 120.857 121.223 -0.065 0.000 2.307 216 L HA 0.031 4.371 4.340 0.000 0.000 0.211 216 L C 1.926 178.737 176.870 -0.099 0.000 1.099 216 L CA 0.407 55.202 54.840 -0.075 0.000 0.816 216 L CB 0.042 42.062 42.059 -0.066 0.000 0.952 216 L HN 0.078 nan 8.230 nan 0.000 0.455 217 S N -0.310 115.301 115.700 -0.149 0.000 2.371 217 S HA -0.194 4.276 4.470 0.000 0.000 0.224 217 S C 1.797 176.272 174.600 -0.209 0.000 1.029 217 S CA 1.100 59.200 58.200 -0.165 0.000 0.978 217 S CB -0.022 63.039 63.200 -0.232 0.000 0.833 217 S HN 0.380 nan 8.310 nan 0.000 0.466 218 E N 1.159 121.175 120.200 -0.307 0.000 2.072 218 E HA -0.107 4.243 4.350 0.000 0.000 0.191 218 E C 2.185 178.702 176.600 -0.139 0.000 0.985 218 E CA 0.853 57.092 56.400 -0.268 0.000 0.801 218 E CB -0.201 29.305 29.700 -0.324 0.000 0.750 218 E HN 0.461 nan 8.360 nan 0.000 0.452 219 A N 1.179 123.933 122.820 -0.109 0.000 1.865 219 A HA -0.215 4.105 4.320 0.000 0.000 0.217 219 A C 2.154 179.704 177.584 -0.056 0.000 1.191 219 A CA 1.538 53.534 52.037 -0.067 0.000 0.623 219 A CB -0.816 18.150 19.000 -0.057 0.000 0.826 219 A HN 0.377 nan 8.150 nan 0.000 0.444 220 L N -0.298 120.894 121.223 -0.052 0.000 2.083 220 L HA -0.075 4.266 4.340 0.000 0.000 0.209 220 L C 2.656 179.498 176.870 -0.047 0.000 1.083 220 L CA 2.230 57.051 54.840 -0.031 0.000 0.752 220 L CB -0.771 41.291 42.059 0.005 0.000 0.899 220 L HN 0.362 nan 8.230 nan 0.000 0.433 221 A N -0.867 121.913 122.820 -0.068 0.000 1.902 221 A HA -0.251 4.069 4.320 0.000 0.000 0.217 221 A C 2.226 179.780 177.584 -0.051 0.000 1.181 221 A CA 1.886 53.882 52.037 -0.068 0.000 0.623 221 A CB -0.662 18.285 19.000 -0.089 0.000 0.818 221 A HN 0.550 nan 8.150 nan 0.000 0.443 222 E N -0.477 119.694 120.200 -0.049 0.000 2.150 222 E HA 0.008 4.358 4.350 0.000 0.000 0.193 222 E C 2.188 178.772 176.600 -0.027 0.000 0.985 222 E CA 1.012 57.392 56.400 -0.034 0.000 0.814 222 E CB -0.240 29.440 29.700 -0.032 0.000 0.752 222 E HN 0.606 nan 8.360 nan 0.000 0.466 223 A N 0.529 123.332 122.820 -0.029 0.000 1.873 223 A HA -0.139 4.181 4.320 0.000 0.000 0.215 223 A C 2.144 179.716 177.584 -0.021 0.000 1.186 223 A CA 0.996 53.020 52.037 -0.022 0.000 0.616 223 A CB -0.531 18.455 19.000 -0.022 0.000 0.823 223 A HN 0.191 nan 8.150 nan 0.000 0.442 224 I N -0.196 120.357 120.570 -0.028 0.000 2.163 224 I HA -0.232 3.938 4.170 0.000 0.000 0.243 224 I C 2.316 178.422 176.117 -0.018 0.000 1.085 224 I CA 1.241 62.524 61.300 -0.028 0.000 1.347 224 I CB -0.411 37.562 38.000 -0.045 0.000 1.044 224 I HN 0.145 nan 8.210 nan 0.000 0.408 225 V N 1.136 121.038 119.914 -0.019 0.000 2.407 225 V HA -0.224 3.897 4.120 0.000 0.000 0.248 225 V C 2.559 178.650 176.094 -0.006 0.000 1.055 225 V CA 2.156 64.449 62.300 -0.012 0.000 1.049 225 V CB -1.445 30.370 31.823 -0.013 0.000 0.662 225 V HN 0.586 nan 8.190 nan 0.000 0.455 226 G N 0.124 108.920 108.800 -0.008 0.000 2.434 226 G HA2 -0.220 3.740 3.960 0.000 0.000 0.214 226 G HA3 -0.220 3.740 3.960 0.000 0.000 0.214 226 G C 1.806 176.706 174.900 0.001 0.000 1.202 226 G CA 1.362 46.460 45.100 -0.004 0.000 0.788 226 G HN 0.540 nan 8.290 nan 0.000 0.539 227 V N 0.139 120.053 119.914 0.000 0.000 2.548 227 V HA 0.201 4.321 4.120 0.000 0.000 0.249 227 V C 2.836 178.935 176.094 0.009 0.000 1.055 227 V CA 1.998 64.301 62.300 0.006 0.000 1.065 227 V CB -0.564 31.262 31.823 0.006 0.000 0.681 227 V HN 0.431 nan 8.190 nan 0.000 0.462 228 A N 0.885 123.710 122.820 0.008 0.000 1.855 228 A HA -0.178 4.142 4.320 0.000 0.000 0.215 228 A C 2.136 179.727 177.584 0.013 0.000 1.191 228 A CA 1.936 53.980 52.037 0.013 0.000 0.613 228 A CB -1.017 17.990 19.000 0.012 0.000 0.829 228 A HN 0.609 nan 8.150 nan 0.000 0.442 229 N N 0.009 118.715 118.700 0.009 0.000 2.289 229 N HA -0.125 4.616 4.740 0.000 0.000 0.184 229 N C 1.741 177.258 175.510 0.010 0.000 1.016 229 N CA 1.302 54.358 53.050 0.009 0.000 0.872 229 N CB -0.420 38.070 38.487 0.006 0.000 0.973 229 N HN 0.520 nan 8.380 nan 0.000 0.433 230 G N 0.170 108.976 108.800 0.010 0.000 2.421 230 G HA2 -0.045 3.915 3.960 0.000 0.000 0.217 230 G HA3 -0.045 3.915 3.960 0.000 0.000 0.217 230 G C 1.347 176.256 174.900 0.015 0.000 1.143 230 G CA 0.725 45.832 45.100 0.011 0.000 0.784 230 G HN 0.373 nan 8.290 nan 0.000 0.541 231 A N -0.443 122.387 122.820 0.017 0.000 2.238 231 A HA 0.490 4.810 4.320 0.000 0.000 0.208 231 A C 1.927 179.524 177.584 0.022 0.000 1.177 231 A CA 1.249 53.298 52.037 0.021 0.000 0.804 231 A CB -0.405 18.609 19.000 0.023 0.000 0.823 231 A HN 1.506 nan 8.150 nan 0.000 0.482 232 G N -2.035 106.776 108.800 0.019 0.000 2.213 232 G HA2 -0.194 3.767 3.960 0.000 0.000 0.226 232 G HA3 -0.194 3.767 3.960 0.000 0.000 0.226 232 G C 0.129 175.041 174.900 0.021 0.000 0.992 232 G CA 0.023 45.135 45.100 0.020 0.000 0.632 232 G HN 0.780 nan 8.290 nan 0.000 0.511 233 V N 1.633 121.560 119.914 0.021 0.000 2.348 233 V HA 0.486 4.606 4.120 0.000 0.000 0.270 233 V C 1.068 177.171 176.094 0.015 0.000 1.037 233 V CA -0.641 61.671 62.300 0.021 0.000 0.872 233 V CB 1.229 33.068 31.823 0.027 0.000 1.002 233 V HN 0.445 nan 8.190 nan 0.000 0.464 234 R N 3.886 124.394 120.500 0.013 0.000 2.723 234 R HA 0.091 4.431 4.340 0.000 0.000 0.358 234 R C -0.029 176.275 176.300 0.007 0.000 0.966 234 R CA 0.610 56.715 56.100 0.009 0.000 1.022 234 R CB -0.404 29.900 30.300 0.007 0.000 0.945 234 R HN 0.826 nan 8.270 nan 0.000 0.420 235 T N 3.147 117.705 114.554 0.006 0.000 2.885 235 T HA 0.548 4.898 4.350 0.000 0.000 0.285 235 T C -0.420 174.279 174.700 -0.001 0.000 1.019 235 T CA -0.637 61.465 62.100 0.003 0.000 1.010 235 T CB 1.795 70.666 68.868 0.005 0.000 1.022 235 T HN 0.666 nan 8.240 nan 0.000 0.466 236 T N -1.161 113.391 114.554 -0.004 0.000 2.841 236 T HA 0.885 5.236 4.350 0.000 0.000 0.296 236 T C -1.155 173.538 174.700 -0.012 0.000 1.166 236 T CA -0.988 61.107 62.100 -0.007 0.000 1.007 236 T CB 1.891 70.756 68.868 -0.005 0.000 1.253 236 T HN 0.881 nan 8.240 nan 0.000 0.511 237 A N 0.890 123.701 122.820 -0.016 0.000 2.556 237 A HA 0.859 5.179 4.320 0.000 0.000 0.294 237 A C -1.496 176.077 177.584 -0.018 0.000 1.091 237 A CA -0.995 51.028 52.037 -0.024 0.000 0.704 237 A CB 1.400 20.377 19.000 -0.037 0.000 1.300 237 A HN 0.935 nan 8.150 nan 0.000 0.406 238 L N 0.689 121.902 121.223 -0.018 0.000 2.354 238 L HA 0.541 4.882 4.340 0.000 0.000 0.264 238 L C -1.014 175.855 176.870 -0.003 0.000 1.008 238 L CA -0.642 54.199 54.840 0.002 0.000 0.819 238 L CB 2.053 44.118 42.059 0.011 0.000 1.339 238 L HN 0.594 nan 8.230 nan 0.000 0.420 239 L N 1.869 123.111 121.223 0.032 0.000 2.297 239 L HA 0.363 4.703 4.340 0.000 0.000 0.277 239 L C -0.178 176.771 176.870 0.132 0.000 1.040 239 L CA -0.182 54.662 54.840 0.007 0.000 0.867 239 L CB 1.089 43.107 42.059 -0.069 0.000 1.244 239 L HN 0.609 nan 8.230 nan 0.000 0.433 240 T N 0.901 115.506 114.554 0.086 0.000 2.909 240 T HA 0.090 4.441 4.350 0.000 0.000 0.289 240 T C -0.025 174.779 174.700 0.173 0.000 1.005 240 T CA -0.306 61.883 62.100 0.148 0.000 1.084 240 T CB 1.518 70.427 68.868 0.069 0.000 0.975 240 T HN 0.414 nan 8.240 nan 0.000 0.509 241 D N 1.575 122.150 120.400 0.292 0.000 2.345 241 D HA 0.209 4.849 4.640 0.000 0.000 0.247 241 D C -0.266 176.121 176.300 0.144 0.000 1.108 241 D CA -0.259 53.925 54.000 0.307 0.000 0.894 241 D CB 0.794 41.816 40.800 0.370 0.000 1.203 241 D HN 0.307 nan 8.370 nan 0.000 0.430 242 M N 3.625 123.288 119.600 0.106 0.000 4.145 242 M HA 0.177 4.657 4.480 0.000 0.000 0.493 242 M C -0.779 175.562 176.300 0.069 0.000 1.957 242 M CA -0.317 55.028 55.300 0.073 0.000 0.584 242 M CB -0.123 32.509 32.600 0.054 0.000 1.446 242 M HN 0.282 nan 8.290 nan 0.000 0.557 243 N N 0.840 119.589 118.700 0.082 0.000 2.270 243 N HA 0.145 4.885 4.740 0.000 0.000 0.198 243 N C -0.235 175.311 175.510 0.058 0.000 1.117 243 N CA 0.243 53.335 53.050 0.070 0.000 0.845 243 N CB 0.652 39.190 38.487 0.085 0.000 0.980 243 N HN 0.692 nan 8.380 nan 0.000 0.486 244 Q N -2.052 117.784 119.800 0.059 0.000 2.804 244 Q HA 0.259 4.599 4.340 0.000 0.000 0.302 244 Q C -1.291 174.740 176.000 0.052 0.000 0.885 244 Q CA -0.818 55.014 55.803 0.049 0.000 0.759 244 Q CB 0.971 29.737 28.738 0.047 0.000 1.465 244 Q HN -0.249 nan 8.270 nan 0.000 0.432 245 V N 2.156 122.099 119.914 0.048 0.000 2.585 245 V HA -0.039 4.081 4.120 0.000 0.000 0.296 245 V C 1.157 177.285 176.094 0.056 0.000 1.035 245 V CA -0.090 62.243 62.300 0.055 0.000 1.084 245 V CB 0.515 32.374 31.823 0.062 0.000 0.953 245 V HN 0.757 nan 8.190 nan 0.000 0.483 246 L N 5.621 126.874 121.223 0.049 0.000 1.988 246 L HA 0.170 4.510 4.340 0.000 0.000 0.207 246 L C 1.569 178.471 176.870 0.052 0.000 1.071 246 L CA 2.161 57.028 54.840 0.044 0.000 0.744 246 L CB -0.604 41.468 42.059 0.022 0.000 0.893 246 L HN 0.793 nan 8.230 nan 0.000 0.433 247 A N -1.518 121.328 122.820 0.044 0.000 2.280 247 A HA 0.324 4.644 4.320 0.000 0.000 0.268 247 A C 1.167 178.812 177.584 0.101 0.000 1.111 247 A CA 0.349 52.425 52.037 0.065 0.000 0.814 247 A CB 0.119 19.137 19.000 0.030 0.000 1.093 247 A HN 0.329 nan 8.150 nan 0.000 0.498 248 S N 0.105 115.894 115.700 0.148 0.000 2.710 248 S HA 0.303 4.773 4.470 0.000 0.000 0.224 248 S C 0.087 174.748 174.600 0.101 0.000 0.948 248 S CA 0.466 58.749 58.200 0.139 0.000 0.949 248 S CB -0.927 62.392 63.200 0.197 0.000 0.778 248 S HN 1.133 nan 8.310 nan 0.000 0.498 249 S N -0.028 115.729 115.700 0.096 0.000 2.552 249 S HA 0.788 5.258 4.470 0.000 0.000 0.272 249 S C -1.300 173.352 174.600 0.087 0.000 1.150 249 S CA -0.919 57.339 58.200 0.096 0.000 0.849 249 S CB 1.504 64.737 63.200 0.055 0.000 1.113 249 S HN 0.265 nan 8.310 nan 0.000 0.458 250 A N 0.493 123.380 122.820 0.111 0.000 2.381 250 A HA 1.037 5.357 4.320 0.000 0.000 0.299 250 A C 0.391 177.959 177.584 -0.027 0.000 1.049 250 A CA -0.099 51.980 52.037 0.070 0.000 0.715 250 A CB 0.930 20.023 19.000 0.156 0.000 1.222 250 A HN 2.419 nan 8.150 nan 0.000 0.428 251 G N 1.026 109.801 108.800 -0.043 0.000 2.579 251 G HA2 0.180 4.140 3.960 0.000 0.000 0.080 251 G HA3 0.180 4.140 3.960 0.000 0.000 0.080 251 G C -0.158 174.726 174.900 -0.026 0.000 1.040 251 G CA 0.451 45.508 45.100 -0.072 0.000 1.118 251 G HN 0.580 nan 8.290 nan 0.000 0.485 252 N N -0.869 117.827 118.700 -0.006 0.000 3.411 252 N HA 0.193 4.934 4.740 0.000 0.000 0.236 252 N C 2.184 177.698 175.510 0.006 0.000 1.053 252 N CA 0.700 53.768 53.050 0.030 0.000 1.133 252 N CB 0.189 38.771 38.487 0.158 0.000 1.460 252 N HN 0.549 nan 8.380 nan 0.000 0.724 253 A N 1.877 124.717 122.820 0.032 0.000 1.898 253 A HA -0.066 4.254 4.320 0.000 0.000 0.216 253 A C 2.303 179.893 177.584 0.010 0.000 1.181 253 A CA 2.155 54.215 52.037 0.039 0.000 0.620 253 A CB -1.014 18.032 19.000 0.076 0.000 0.819 253 A HN 0.224 nan 8.150 nan 0.000 0.442 254 V N -2.053 117.835 119.914 -0.044 0.000 2.469 254 V HA -0.246 3.874 4.120 0.000 0.000 0.251 254 V C 1.836 177.905 176.094 -0.042 0.000 1.064 254 V CA 2.423 64.675 62.300 -0.080 0.000 1.066 254 V CB -0.915 30.805 31.823 -0.171 0.000 0.667 254 V HN 0.603 nan 8.190 nan 0.000 0.461 255 E N 0.360 120.538 120.200 -0.036 0.000 2.086 255 E HA -0.033 4.318 4.350 0.000 0.000 0.190 255 E C 2.321 178.890 176.600 -0.052 0.000 0.975 255 E CA 1.196 57.573 56.400 -0.039 0.000 0.813 255 E CB -0.022 29.652 29.700 -0.043 0.000 0.768 255 E HN 0.549 nan 8.360 nan 0.000 0.457 256 V N 1.632 121.526 119.914 -0.033 0.000 2.490 256 V HA -0.241 3.880 4.120 0.000 0.000 0.250 256 V C 2.420 178.513 176.094 -0.001 0.000 1.061 256 V CA 1.721 64.021 62.300 -0.000 0.000 1.064 256 V CB -0.491 31.363 31.823 0.050 0.000 0.670 256 V HN 0.203 nan 8.190 nan 0.000 0.461 257 R N 0.501 120.976 120.500 -0.041 0.000 2.066 257 R HA -0.225 4.115 4.340 0.000 0.000 0.232 257 R C 2.339 178.526 176.300 -0.188 0.000 1.131 257 R CA 2.096 58.079 56.100 -0.194 0.000 0.955 257 R CB -0.258 29.995 30.300 -0.078 0.000 0.851 257 R HN 0.622 nan 8.270 nan 0.000 0.432 258 E N 0.093 120.252 120.200 -0.068 0.000 2.118 258 E HA -0.185 4.166 4.350 0.000 0.000 0.195 258 E C 1.689 178.281 176.600 -0.015 0.000 0.992 258 E CA 1.533 57.938 56.400 0.009 0.000 0.804 258 E CB -0.150 29.572 29.700 0.036 0.000 0.741 258 E HN 0.493 nan 8.360 nan 0.000 0.458 259 A N 0.041 122.791 122.820 -0.118 0.000 2.015 259 A HA -0.073 4.247 4.320 0.000 0.000 0.219 259 A C 2.302 179.759 177.584 -0.212 0.000 1.163 259 A CA 1.256 53.159 52.037 -0.223 0.000 0.646 259 A CB -0.254 18.544 19.000 -0.337 0.000 0.806 259 A HN 0.230 nan 8.150 nan 0.000 0.448 260 V N -0.268 119.535 119.914 -0.186 0.000 2.346 260 V HA -0.225 3.895 4.120 0.000 0.000 0.244 260 V C 2.432 178.497 176.094 -0.049 0.000 1.037 260 V CA 1.833 64.047 62.300 -0.143 0.000 1.029 260 V CB -0.822 30.849 31.823 -0.254 0.000 0.663 260 V HN 0.612 nan 8.190 nan 0.000 0.454 261 Q N -1.067 118.707 119.800 -0.045 0.000 2.364 261 Q HA -0.176 4.164 4.340 0.000 0.000 0.209 261 Q C 2.006 178.080 176.000 0.124 0.000 0.977 261 Q CA 1.596 57.445 55.803 0.076 0.000 0.885 261 Q CB -0.170 28.650 28.738 0.136 0.000 0.941 261 Q HN 0.694 nan 8.270 nan 0.000 0.464 262 F N 0.766 120.693 119.950 -0.039 0.000 2.118 262 F HA -0.064 4.464 4.527 0.000 0.000 0.293 262 F C 1.747 177.525 175.800 -0.038 0.000 1.102 262 F CA 0.838 58.810 58.000 -0.047 0.000 1.247 262 F CB -0.063 38.899 39.000 -0.063 0.000 1.017 262 F HN -0.093 nan 8.300 nan 0.000 0.475 263 L N 0.061 121.436 121.223 0.253 0.000 2.187 263 L HA -0.199 4.141 4.340 0.000 0.000 0.213 263 L C 1.997 178.899 176.870 0.054 0.000 1.100 263 L CA 1.809 56.730 54.840 0.135 0.000 0.765 263 L CB -0.956 41.134 42.059 0.051 0.000 0.904 263 L HN 0.404 nan 8.230 nan 0.000 0.437 264 T N -4.451 110.130 114.554 0.045 0.000 3.134 264 T HA 0.300 4.650 4.350 0.000 0.000 0.260 264 T C 1.383 176.080 174.700 -0.005 0.000 1.027 264 T CA 0.277 62.399 62.100 0.037 0.000 0.913 264 T CB 0.629 69.545 68.868 0.080 0.000 1.046 264 T HN 0.402 nan 8.240 nan 0.000 0.553 265 G N 1.827 110.585 108.800 -0.070 0.000 2.180 265 G HA2 -0.371 3.589 3.960 0.000 0.000 0.263 265 G HA3 -0.371 3.589 3.960 0.000 0.000 0.263 265 G C 0.604 175.474 174.900 -0.050 0.000 0.989 265 G CA 0.729 45.757 45.100 -0.120 0.000 0.692 265 G HN 0.628 nan 8.290 nan 0.000 0.526 266 E N -1.483 118.731 120.200 0.023 0.000 2.204 266 E HA 0.058 4.408 4.350 0.000 0.000 0.195 266 E C 0.469 177.160 176.600 0.152 0.000 0.990 266 E CA 0.864 57.315 56.400 0.084 0.000 0.821 266 E CB 0.032 29.807 29.700 0.125 0.000 0.750 266 E HN 0.795 nan 8.360 nan 0.000 0.477 267 Y N -1.137 119.152 120.300 -0.017 0.000 2.465 267 Y HA 0.342 4.892 4.550 0.000 0.000 0.323 267 Y C -1.850 174.044 175.900 -0.012 0.000 1.191 267 Y CA -0.953 57.139 58.100 -0.013 0.000 1.082 267 Y CB 0.998 39.474 38.460 0.027 0.000 1.334 267 Y HN -0.255 nan 8.280 nan 0.000 0.449 268 R N 4.519 124.410 120.500 -1.016 0.000 2.500 268 R HA 0.252 4.592 4.340 0.000 0.000 0.299 268 R C -1.102 174.729 176.300 -0.782 0.000 1.038 268 R CA -0.984 54.675 56.100 -0.735 0.000 0.903 268 R CB 1.464 31.374 30.300 -0.650 0.000 1.177 268 R HN 0.694 nan 8.270 nan 0.000 0.455 269 N N 5.086 123.499 118.700 -0.479 0.000 2.452 269 N HA 0.017 4.757 4.740 0.000 0.000 0.266 269 N C -1.468 174.065 175.510 0.039 0.000 1.209 269 N CA -1.186 51.793 53.050 -0.119 0.000 0.929 269 N CB 1.156 39.718 38.487 0.126 0.000 1.063 269 N HN 0.318 nan 8.380 nan 0.000 0.472 270 P HA -0.143 nan 4.420 nan 0.000 0.216 270 P C 0.779 178.179 177.300 0.165 0.000 1.150 270 P CA 1.338 64.488 63.100 0.083 0.000 0.837 270 P CB 0.390 32.106 31.700 0.026 0.000 0.786 271 R N -0.790 119.784 120.500 0.124 0.000 2.075 271 R HA -0.006 4.334 4.340 0.000 0.000 0.226 271 R C 2.515 178.881 176.300 0.110 0.000 1.114 271 R CA 0.657 56.820 56.100 0.106 0.000 0.972 271 R CB -1.119 29.230 30.300 0.083 0.000 0.869 271 R HN 0.146 nan 8.270 nan 0.000 0.437 272 L N 0.554 121.851 121.223 0.123 0.000 2.083 272 L HA -0.113 4.227 4.340 0.000 0.000 0.209 272 L C 1.970 178.920 176.870 0.132 0.000 1.083 272 L CA 1.510 56.397 54.840 0.078 0.000 0.752 272 L CB -0.492 41.602 42.059 0.058 0.000 0.899 272 L HN 0.025 nan 8.230 nan 0.000 0.433 273 F N 0.377 120.428 119.950 0.168 0.000 2.102 273 F HA -0.205 4.323 4.527 0.000 0.000 0.298 273 F C 2.190 178.061 175.800 0.118 0.000 1.105 273 F CA 1.941 60.090 58.000 0.248 0.000 1.239 273 F CB -0.355 38.718 39.000 0.122 0.000 0.991 273 F HN 0.175 nan 8.300 nan 0.000 0.474 274 D N 0.041 120.495 120.400 0.090 0.000 2.097 274 D HA -0.158 4.482 4.640 0.000 0.000 0.195 274 D C 2.499 178.748 176.300 -0.084 0.000 0.989 274 D CA 1.797 55.790 54.000 -0.011 0.000 0.827 274 D CB -0.516 40.326 40.800 0.069 0.000 0.966 274 D HN 0.241 nan 8.370 nan 0.000 0.456 275 V N 0.854 120.740 119.914 -0.046 0.000 2.427 275 V HA -0.191 3.929 4.120 0.000 0.000 0.248 275 V C 2.496 178.525 176.094 -0.108 0.000 1.051 275 V CA 1.737 64.005 62.300 -0.054 0.000 1.048 275 V CB -0.827 30.980 31.823 -0.025 0.000 0.666 275 V HN 0.187 nan 8.190 nan 0.000 0.456 276 T N -0.096 114.363 114.554 -0.157 0.000 2.708 276 T HA -0.236 4.114 4.350 0.000 0.000 0.266 276 T C 1.895 176.467 174.700 -0.213 0.000 1.037 276 T CA 2.129 64.111 62.100 -0.197 0.000 1.146 276 T CB -0.309 68.412 68.868 -0.245 0.000 0.865 276 T HN 0.321 nan 8.240 nan 0.000 0.435 277 M N 1.593 120.994 119.600 -0.332 0.000 2.132 277 M HA 0.182 4.662 4.480 0.000 0.000 0.263 277 M C 2.316 178.514 176.300 -0.170 0.000 1.065 277 M CA 1.216 56.325 55.300 -0.318 0.000 1.122 277 M CB -0.726 31.561 32.600 -0.521 0.000 1.365 277 M HN 0.205 nan 8.290 nan 0.000 0.411 278 A N -0.221 122.517 122.820 -0.136 0.000 1.933 278 A HA -0.118 4.202 4.320 0.000 0.000 0.218 278 A C 2.150 179.697 177.584 -0.060 0.000 1.175 278 A CA 1.699 53.692 52.037 -0.074 0.000 0.628 278 A CB -1.039 17.932 19.000 -0.048 0.000 0.814 278 A HN 0.564 nan 8.150 nan 0.000 0.444 279 L N -1.082 120.099 121.223 -0.070 0.000 2.109 279 L HA -0.177 4.163 4.340 0.000 0.000 0.207 279 L C 2.621 179.457 176.870 -0.057 0.000 1.086 279 L CA 0.997 55.803 54.840 -0.057 0.000 0.760 279 L CB -0.518 41.504 42.059 -0.062 0.000 0.910 279 L HN 0.476 nan 8.230 nan 0.000 0.437 280 C N -1.171 118.085 119.300 -0.073 0.000 2.440 280 C HA -0.090 4.370 4.460 0.000 0.000 0.278 280 C C 2.790 177.749 174.990 -0.051 0.000 1.295 280 C CA 0.157 59.137 59.018 -0.064 0.000 1.738 280 C CB -0.507 27.189 27.740 -0.073 0.000 1.987 280 C HN 0.327 nan 8.230 nan 0.000 0.492 281 V N 1.315 121.198 119.914 -0.052 0.000 2.332 281 V HA -0.216 3.905 4.120 0.000 0.000 0.248 281 V C 2.588 178.664 176.094 -0.029 0.000 1.055 281 V CA 1.924 64.201 62.300 -0.038 0.000 1.038 281 V CB -0.659 31.143 31.823 -0.035 0.000 0.651 281 V HN 0.521 nan 8.190 nan 0.000 0.450 282 E N -0.250 119.933 120.200 -0.029 0.000 2.051 282 E HA -0.213 4.137 4.350 0.000 0.000 0.192 282 E C 2.195 178.783 176.600 -0.021 0.000 0.991 282 E CA 1.582 57.970 56.400 -0.021 0.000 0.799 282 E CB -0.392 29.296 29.700 -0.020 0.000 0.748 282 E HN 0.575 nan 8.360 nan 0.000 0.449 283 M N 0.328 119.912 119.600 -0.026 0.000 2.108 283 M HA -0.149 4.331 4.480 0.000 0.000 0.261 283 M C 2.424 178.708 176.300 -0.026 0.000 1.066 283 M CA 1.239 56.524 55.300 -0.026 0.000 1.107 283 M CB -0.309 32.270 32.600 -0.034 0.000 1.356 283 M HN 0.045 nan 8.290 nan 0.000 0.406 284 L N -0.181 121.025 121.223 -0.029 0.000 2.017 284 L HA -0.205 4.135 4.340 0.000 0.000 0.208 284 L C 2.391 179.251 176.870 -0.017 0.000 1.073 284 L CA 1.335 56.159 54.840 -0.026 0.000 0.745 284 L CB -0.699 41.344 42.059 -0.027 0.000 0.894 284 L HN 0.325 nan 8.230 nan 0.000 0.432 285 I N -0.623 119.938 120.570 -0.015 0.000 2.142 285 I HA -0.266 3.905 4.170 0.000 0.000 0.240 285 I C 2.654 178.767 176.117 -0.007 0.000 1.078 285 I CA 1.274 62.568 61.300 -0.010 0.000 1.343 285 I CB -0.325 37.670 38.000 -0.009 0.000 1.046 285 I HN 0.170 nan 8.210 nan 0.000 0.405 286 S N 0.778 116.474 115.700 -0.008 0.000 2.382 286 S HA -0.114 4.356 4.470 0.000 0.000 0.228 286 S C 2.016 176.614 174.600 -0.003 0.000 1.027 286 S CA 1.372 59.569 58.200 -0.004 0.000 0.991 286 S CB -0.598 62.599 63.200 -0.005 0.000 0.823 286 S HN 0.653 nan 8.310 nan 0.000 0.469 287 G N 0.467 109.263 108.800 -0.007 0.000 2.650 287 G HA2 -0.021 3.939 3.960 0.000 0.000 0.214 287 G HA3 -0.021 3.939 3.960 0.000 0.000 0.214 287 G C 0.418 175.318 174.900 -0.000 0.000 1.136 287 G CA 0.330 45.428 45.100 -0.004 0.000 0.789 287 G HN 0.283 nan 8.290 nan 0.000 0.536 288 K N -1.499 118.900 120.400 -0.002 0.000 3.470 288 K HA -0.145 4.176 4.320 0.000 0.000 0.305 288 K C 1.315 177.914 176.600 -0.001 0.000 1.363 288 K CA 0.774 57.062 56.287 0.001 0.000 0.927 288 K CB -2.131 30.372 32.500 0.005 0.000 1.355 288 K HN 0.472 nan 8.250 nan 0.000 0.466 289 L N -0.136 121.083 121.223 -0.007 0.000 2.610 289 L HA 0.179 4.519 4.340 0.000 0.000 0.232 289 L C 0.854 177.718 176.870 -0.011 0.000 1.149 289 L CA 0.703 55.537 54.840 -0.011 0.000 0.872 289 L CB 0.017 42.063 42.059 -0.022 0.000 0.992 289 L HN 0.309 nan 8.230 nan 0.000 0.447 290 A N -1.255 121.560 122.820 -0.008 0.000 2.589 290 A HA 0.542 4.862 4.320 0.000 0.000 0.296 290 A C -0.092 177.489 177.584 -0.004 0.000 1.062 290 A CA -0.622 51.411 52.037 -0.007 0.000 0.686 290 A CB 1.327 20.322 19.000 -0.010 0.000 1.282 290 A HN -0.118 nan 8.150 nan 0.000 0.404 291 K N 0.809 121.207 120.400 -0.003 0.000 2.262 291 K HA 0.157 4.477 4.320 0.000 0.000 0.200 291 K C 0.154 176.753 176.600 -0.002 0.000 1.049 291 K CA 1.656 57.942 56.287 -0.001 0.000 0.979 291 K CB 0.287 32.786 32.500 -0.000 0.000 0.773 291 K HN 0.863 nan 8.250 nan 0.000 0.474 292 D N -2.214 118.184 120.400 -0.002 0.000 2.615 292 D HA -0.014 4.627 4.640 0.000 0.000 0.267 292 D C 0.040 176.338 176.300 -0.004 0.000 1.236 292 D CA -0.515 53.484 54.000 -0.002 0.000 0.839 292 D CB 0.801 41.601 40.800 -0.001 0.000 1.380 292 D HN -0.111 nan 8.370 nan 0.000 0.433 293 D N 0.529 120.927 120.400 -0.003 0.000 2.106 293 D HA -0.255 4.385 4.640 0.000 0.000 0.191 293 D C 1.777 178.075 176.300 -0.003 0.000 0.997 293 D CA 2.059 56.056 54.000 -0.005 0.000 0.834 293 D CB -0.047 40.751 40.800 -0.003 0.000 0.956 293 D HN 0.467 nan 8.370 nan 0.000 0.448 294 A N 0.955 123.775 122.820 -0.000 0.000 1.883 294 A HA -0.237 4.083 4.320 0.000 0.000 0.217 294 A C 2.210 179.794 177.584 0.001 0.000 1.186 294 A CA 2.064 54.102 52.037 0.002 0.000 0.624 294 A CB -0.824 18.178 19.000 0.003 0.000 0.822 294 A HN 0.509 nan 8.150 nan 0.000 0.444 295 E N -0.254 119.945 120.200 -0.001 0.000 2.058 295 E HA -0.141 4.209 4.350 0.000 0.000 0.194 295 E C 2.174 178.771 176.600 -0.004 0.000 0.997 295 E CA 1.196 57.595 56.400 -0.002 0.000 0.801 295 E CB -0.294 29.404 29.700 -0.003 0.000 0.746 295 E HN 0.531 nan 8.360 nan 0.000 0.450 296 A N 1.428 124.244 122.820 -0.007 0.000 1.858 296 A HA -0.193 4.127 4.320 0.000 0.000 0.216 296 A C 2.181 179.758 177.584 -0.011 0.000 1.190 296 A CA 1.702 53.732 52.037 -0.012 0.000 0.617 296 A CB -0.590 18.401 19.000 -0.016 0.000 0.827 296 A HN 0.223 nan 8.150 nan 0.000 0.443 297 R N -0.362 120.133 120.500 -0.007 0.000 2.127 297 R HA -0.117 4.223 4.340 0.000 0.000 0.238 297 R C 2.375 178.682 176.300 0.011 0.000 1.134 297 R CA 1.109 57.209 56.100 -0.001 0.000 0.975 297 R CB -0.508 29.796 30.300 0.007 0.000 0.865 297 R HN 0.545 nan 8.270 nan 0.000 0.447 298 A N 1.888 124.712 122.820 0.008 0.000 1.841 298 A HA -0.172 4.148 4.320 0.000 0.000 0.214 298 A C 1.937 179.526 177.584 0.007 0.000 1.195 298 A CA 1.288 53.331 52.037 0.010 0.000 0.611 298 A CB -0.287 18.716 19.000 0.005 0.000 0.835 298 A HN 0.181 nan 8.150 nan 0.000 0.443 299 K N -0.285 120.116 120.400 0.001 0.000 2.074 299 K HA -0.125 4.195 4.320 0.000 0.000 0.209 299 K C 1.912 178.512 176.600 -0.001 0.000 1.048 299 K CA 1.550 57.836 56.287 -0.003 0.000 0.926 299 K CB -0.493 32.001 32.500 -0.010 0.000 0.713 299 K HN 0.458 nan 8.250 nan 0.000 0.444 300 L N 0.736 121.959 121.223 -0.001 0.000 2.056 300 L HA -0.206 4.134 4.340 0.000 0.000 0.207 300 L C 2.734 179.620 176.870 0.026 0.000 1.078 300 L CA 1.065 55.907 54.840 0.003 0.000 0.749 300 L CB -0.337 41.714 42.059 -0.014 0.000 0.901 300 L HN 0.182 nan 8.230 nan 0.000 0.433 301 Q N 0.256 120.080 119.800 0.040 0.000 2.224 301 Q HA -0.133 4.207 4.340 0.000 0.000 0.203 301 Q C 2.020 178.039 176.000 0.032 0.000 0.970 301 Q CA 1.710 57.552 55.803 0.064 0.000 0.865 301 Q CB -0.105 28.676 28.738 0.071 0.000 0.922 301 Q HN 0.439 nan 8.270 nan 0.000 0.445 302 A N -0.618 122.213 122.820 0.019 0.000 1.832 302 A HA -0.106 4.214 4.320 0.000 0.000 0.214 302 A C 2.238 179.828 177.584 0.009 0.000 1.200 302 A CA 1.526 53.568 52.037 0.009 0.000 0.610 302 A CB -1.066 17.937 19.000 0.005 0.000 0.842 302 A HN 0.238 nan 8.150 nan 0.000 0.444 303 V N -0.376 119.545 119.914 0.010 0.000 2.453 303 V HA -0.230 3.890 4.120 0.000 0.000 0.252 303 V C 2.483 178.590 176.094 0.022 0.000 1.068 303 V CA 2.026 64.334 62.300 0.012 0.000 1.070 303 V CB -0.594 31.233 31.823 0.007 0.000 0.664 303 V HN 0.526 nan 8.190 nan 0.000 0.461 304 L N -0.567 120.672 121.223 0.027 0.000 2.240 304 L HA -0.025 4.315 4.340 0.000 0.000 0.211 304 L C 1.782 178.653 176.870 0.000 0.000 1.106 304 L CA 1.804 56.662 54.840 0.029 0.000 0.793 304 L CB -0.422 41.670 42.059 0.055 0.000 0.927 304 L HN 0.297 nan 8.230 nan 0.000 0.446 305 D N -1.339 119.059 120.400 -0.002 0.000 2.338 305 D HA -0.005 4.635 4.640 0.000 0.000 0.208 305 D C 1.222 177.518 176.300 -0.006 0.000 0.997 305 D CA 0.464 54.455 54.000 -0.016 0.000 0.880 305 D CB -0.078 40.709 40.800 -0.022 0.000 0.980 305 D HN 0.438 nan 8.370 nan 0.000 0.509 306 N N 0.174 118.876 118.700 0.003 0.000 2.314 306 N HA 0.048 4.788 4.740 0.000 0.000 0.200 306 N C 1.420 176.939 175.510 0.015 0.000 1.135 306 N CA 0.824 53.878 53.050 0.007 0.000 0.835 306 N CB 0.276 38.767 38.487 0.006 0.000 0.989 306 N HN 0.111 nan 8.380 nan 0.000 0.478 307 G N 1.066 109.878 108.800 0.020 0.000 2.220 307 G HA2 -0.449 3.511 3.960 0.000 0.000 0.269 307 G HA3 -0.449 3.511 3.960 0.000 0.000 0.269 307 G C 1.032 175.958 174.900 0.043 0.000 0.977 307 G CA 0.842 45.963 45.100 0.035 0.000 0.634 307 G HN 0.533 nan 8.290 nan 0.000 0.539 308 K N 1.297 121.716 120.400 0.033 0.000 2.209 308 K HA 0.303 4.623 4.320 0.000 0.000 0.204 308 K C 2.688 179.313 176.600 0.042 0.000 1.048 308 K CA 2.445 58.751 56.287 0.031 0.000 0.940 308 K CB -0.717 31.793 32.500 0.016 0.000 0.729 308 K HN 0.878 nan 8.250 nan 0.000 0.451 309 A N 0.504 123.353 122.820 0.048 0.000 1.855 309 A HA 0.048 4.368 4.320 0.000 0.000 0.215 309 A C 2.391 180.036 177.584 0.103 0.000 1.191 309 A CA 1.795 53.869 52.037 0.060 0.000 0.613 309 A CB -1.184 17.850 19.000 0.057 0.000 0.829 309 A HN 0.378 nan 8.150 nan 0.000 0.442 310 A N -0.467 122.422 122.820 0.114 0.000 2.024 310 A HA -0.195 4.126 4.320 0.000 0.000 0.220 310 A C 1.995 179.700 177.584 0.202 0.000 1.164 310 A CA 1.810 53.954 52.037 0.178 0.000 0.643 310 A CB -0.525 18.565 19.000 0.150 0.000 0.806 310 A HN 0.700 nan 8.150 nan 0.000 0.451 311 E N 0.006 120.285 120.200 0.131 0.000 2.072 311 E HA -0.133 4.217 4.350 0.000 0.000 0.191 311 E C 1.830 178.493 176.600 0.106 0.000 0.985 311 E CA 1.562 58.025 56.400 0.105 0.000 0.801 311 E CB -0.097 29.643 29.700 0.067 0.000 0.750 311 E HN 0.388 nan 8.360 nan 0.000 0.452 312 V N 1.069 121.047 119.914 0.106 0.000 2.427 312 V HA -0.211 3.909 4.120 0.000 0.000 0.248 312 V C 2.167 178.354 176.094 0.153 0.000 1.051 312 V CA 1.641 63.997 62.300 0.093 0.000 1.048 312 V CB -0.748 31.112 31.823 0.061 0.000 0.666 312 V HN 0.308 nan 8.190 nan 0.000 0.456 313 F N 2.528 122.502 119.950 0.040 0.000 2.102 313 F HA -0.037 4.490 4.527 0.000 0.000 0.298 313 F C 2.220 178.066 175.800 0.077 0.000 1.105 313 F CA 1.526 59.556 58.000 0.051 0.000 1.239 313 F CB -1.010 38.029 39.000 0.066 0.000 0.991 313 F HN 0.147 nan 8.300 nan 0.000 0.474 314 G N -0.027 108.827 108.800 0.089 0.000 2.432 314 G HA2 -0.230 3.730 3.960 0.000 0.000 0.219 314 G HA3 -0.230 3.730 3.960 0.000 0.000 0.219 314 G C 1.872 176.752 174.900 -0.032 0.000 1.135 314 G CA 0.599 45.698 45.100 -0.002 0.000 0.767 314 G HN 0.343 nan 8.290 nan 0.000 0.550 315 R N -0.805 119.697 120.500 0.002 0.000 2.153 315 R HA 0.233 4.573 4.340 0.000 0.000 0.218 315 R C 2.456 178.742 176.300 -0.025 0.000 1.072 315 R CA 0.786 56.883 56.100 -0.006 0.000 0.990 315 R CB -0.268 30.039 30.300 0.012 0.000 0.889 315 R HN 0.413 nan 8.270 nan 0.000 0.452 316 M N 0.631 120.216 119.600 -0.025 0.000 2.123 316 M HA -0.125 4.355 4.480 0.000 0.000 0.263 316 M C 1.844 178.124 176.300 -0.033 0.000 1.069 316 M CA 1.583 56.879 55.300 -0.007 0.000 1.133 316 M CB 0.132 32.761 32.600 0.049 0.000 1.356 316 M HN -0.050 nan 8.290 nan 0.000 0.415 317 V N 1.237 121.070 119.914 -0.135 0.000 2.332 317 V HA -0.259 3.862 4.120 0.000 0.000 0.248 317 V C 2.738 178.764 176.094 -0.113 0.000 1.055 317 V CA 2.009 64.236 62.300 -0.122 0.000 1.038 317 V CB -1.565 29.987 31.823 -0.451 0.000 0.651 317 V HN 0.666 nan 8.190 nan 0.000 0.450 318 A N -0.160 122.595 122.820 -0.109 0.000 1.929 318 A HA 0.017 4.337 4.320 0.000 0.000 0.216 318 A C 2.352 179.879 177.584 -0.095 0.000 1.176 318 A CA 1.693 53.675 52.037 -0.090 0.000 0.628 318 A CB -0.640 18.328 19.000 -0.053 0.000 0.816 318 A HN 0.568 nan 8.150 nan 0.000 0.444 319 A N -1.037 121.731 122.820 -0.086 0.000 2.066 319 A HA -0.068 4.253 4.320 0.000 0.000 0.218 319 A C 1.748 179.251 177.584 -0.134 0.000 1.157 319 A CA 1.139 53.128 52.037 -0.080 0.000 0.670 319 A CB -0.262 18.710 19.000 -0.046 0.000 0.804 319 A HN 0.613 nan 8.150 nan 0.000 0.453 320 Q N -1.427 118.233 119.800 -0.233 0.000 2.201 320 Q HA 0.225 4.565 4.340 0.000 0.000 0.236 320 Q C -0.528 175.179 176.000 -0.488 0.000 0.857 320 Q CA -0.252 55.282 55.803 -0.448 0.000 1.025 320 Q CB 0.385 28.627 28.738 -0.827 0.000 1.124 320 Q HN 0.485 nan 8.270 nan 0.000 0.473 321 K N -1.415 118.824 120.400 -0.267 0.000 3.446 321 K HA -0.164 4.156 4.320 0.000 0.000 0.312 321 K C 0.253 176.755 176.600 -0.163 0.000 1.329 321 K CA 0.765 56.937 56.287 -0.192 0.000 0.935 321 K CB -1.567 30.829 32.500 -0.173 0.000 1.281 321 K HN 0.508 nan 8.250 nan 0.000 0.457 322 G N 0.342 109.044 108.800 -0.163 0.000 2.557 322 G HA2 0.527 4.487 3.960 0.000 0.000 0.292 322 G HA3 0.527 4.487 3.960 0.000 0.000 0.292 322 G C -2.458 172.337 174.900 -0.174 0.000 1.237 322 G CA -1.301 43.706 45.100 -0.155 0.000 0.978 322 G HN -0.096 nan 8.290 nan 0.000 0.498 323 P HA 0.111 nan 4.420 nan 0.000 0.269 323 P C 1.071 178.317 177.300 -0.091 0.000 1.209 323 P CA 0.177 63.128 63.100 -0.249 0.000 0.776 323 P CB 0.758 32.038 31.700 -0.699 0.000 0.876 324 T N -2.669 111.869 114.554 -0.027 0.000 3.160 324 T HA -0.050 4.300 4.350 0.000 0.000 0.257 324 T C 0.540 175.275 174.700 0.058 0.000 1.147 324 T CA 0.578 62.685 62.100 0.011 0.000 1.064 324 T CB -0.529 68.349 68.868 0.016 0.000 0.949 324 T HN 0.469 nan 8.240 nan 0.000 0.526 325 D N -0.271 120.188 120.400 0.098 0.000 2.891 325 D HA 0.103 4.743 4.640 0.000 0.000 0.332 325 D C 0.628 177.065 176.300 0.228 0.000 1.369 325 D CA -0.843 53.249 54.000 0.153 0.000 0.827 325 D CB -0.711 40.189 40.800 0.166 0.000 1.141 325 D HN 0.253 nan 8.370 nan 0.000 0.464 326 F N 1.054 121.027 119.950 0.037 0.000 2.146 326 F HA -0.110 4.417 4.527 0.000 0.000 0.298 326 F C 1.773 177.721 175.800 0.245 0.000 1.096 326 F CA 1.144 59.192 58.000 0.080 0.000 1.275 326 F CB 0.120 39.057 39.000 -0.105 0.000 1.008 326 F HN -0.059 nan 8.300 nan 0.000 0.480 327 V N 0.284 120.310 119.914 0.186 0.000 2.358 327 V HA -0.272 3.848 4.120 0.000 0.000 0.246 327 V C 2.358 178.561 176.094 0.183 0.000 1.047 327 V CA 2.211 64.635 62.300 0.207 0.000 1.035 327 V CB -0.778 31.203 31.823 0.264 0.000 0.658 327 V HN 0.424 nan 8.190 nan 0.000 0.452 328 E N 0.739 121.014 120.200 0.124 0.000 2.046 328 E HA -0.148 4.202 4.350 0.000 0.000 0.190 328 E C 0.927 177.518 176.600 -0.014 0.000 0.982 328 E CA 1.286 57.729 56.400 0.072 0.000 0.800 328 E CB 0.030 29.767 29.700 0.062 0.000 0.756 328 E HN 0.698 nan 8.360 nan 0.000 0.449 329 N N 0.001 118.696 118.700 -0.008 0.000 2.598 329 N HA 0.080 4.820 4.740 0.000 0.000 0.309 329 N C -0.089 175.325 175.510 -0.160 0.000 1.645 329 N CA -0.264 52.709 53.050 -0.128 0.000 0.936 329 N CB 0.550 38.990 38.487 -0.079 0.000 1.323 329 N HN 0.255 nan 8.380 nan 0.000 0.497 330 Y N -1.028 119.141 120.300 -0.218 0.000 2.274 330 Y HA 0.046 4.597 4.550 0.000 0.000 0.290 330 Y C 2.029 177.845 175.900 -0.141 0.000 1.145 330 Y CA 0.806 58.652 58.100 -0.423 0.000 1.203 330 Y CB -0.483 37.506 38.460 -0.785 0.000 0.984 330 Y HN 0.110 nan 8.280 nan 0.000 0.533 331 A N 0.950 123.418 122.820 -0.586 0.000 2.125 331 A HA -0.099 4.221 4.320 0.000 0.000 0.219 331 A C 2.025 179.515 177.584 -0.157 0.000 1.156 331 A CA 1.391 53.249 52.037 -0.298 0.000 0.671 331 A CB -0.402 18.346 19.000 -0.421 0.000 0.794 331 A HN 0.408 nan 8.150 nan 0.000 0.459 332 K N -1.850 118.400 120.400 -0.251 0.000 2.352 332 K HA 0.116 4.436 4.320 0.000 0.000 0.194 332 K C 0.938 177.389 176.600 -0.249 0.000 1.038 332 K CA 0.554 56.664 56.287 -0.296 0.000 1.023 332 K CB -0.070 32.153 32.500 -0.461 0.000 0.840 332 K HN 0.646 nan 8.250 nan 0.000 0.519 333 Y N 0.818 121.165 120.300 0.078 0.000 2.441 333 Y HA 0.179 4.729 4.550 0.000 0.000 0.288 333 Y C 1.156 177.172 175.900 0.193 0.000 1.118 333 Y CA -0.137 58.063 58.100 0.167 0.000 1.215 333 Y CB 0.011 38.653 38.460 0.303 0.000 1.118 333 Y HN -0.199 nan 8.280 nan 0.000 0.547 334 L N 2.697 124.140 121.223 0.368 0.000 2.380 334 L HA 0.223 4.563 4.340 0.000 0.000 0.273 334 L C -2.180 174.803 176.870 0.188 0.000 1.138 334 L CA -1.943 53.067 54.840 0.283 0.000 0.832 334 L CB 0.229 42.467 42.059 0.297 0.000 1.124 334 L HN -0.120 nan 8.230 nan 0.000 0.454 335 P HA 0.056 nan 4.420 nan 0.000 0.267 335 P C -0.758 176.617 177.300 0.125 0.000 1.205 335 P CA -0.098 63.086 63.100 0.140 0.000 0.765 335 P CB 0.511 32.304 31.700 0.155 0.000 0.828 336 T N 0.346 114.969 114.554 0.115 0.000 2.779 336 T HA 0.721 5.071 4.350 0.000 0.000 0.280 336 T C 0.117 174.891 174.700 0.123 0.000 0.987 336 T CA -0.950 61.225 62.100 0.126 0.000 0.966 336 T CB 1.429 70.362 68.868 0.109 0.000 0.933 336 T HN 0.351 nan 8.240 nan 0.000 0.442 337 A N 3.208 126.124 122.820 0.159 0.000 2.386 337 A HA 0.538 4.858 4.320 0.000 0.000 0.246 337 A C 1.337 178.982 177.584 0.102 0.000 1.089 337 A CA -0.586 51.533 52.037 0.138 0.000 0.790 337 A CB -0.093 19.019 19.000 0.186 0.000 1.042 337 A HN 0.920 nan 8.150 nan 0.000 0.497 338 M N -0.390 119.257 119.600 0.079 0.000 2.156 338 M HA 0.119 4.599 4.480 0.000 0.000 0.264 338 M C 0.361 176.680 176.300 0.031 0.000 1.067 338 M CA 1.318 56.647 55.300 0.048 0.000 1.131 338 M CB -0.324 32.300 32.600 0.039 0.000 1.368 338 M HN 0.496 nan 8.290 nan 0.000 0.416 339 L N -0.317 120.936 121.223 0.050 0.000 2.333 339 L HA 0.455 4.795 4.340 0.000 0.000 0.280 339 L C -0.969 175.926 176.870 0.042 0.000 1.004 339 L CA 0.241 55.088 54.840 0.013 0.000 0.820 339 L CB 1.745 43.803 42.059 -0.003 0.000 1.247 339 L HN -0.100 nan 8.230 nan 0.000 0.416 340 T N 4.747 119.269 114.554 -0.054 0.000 2.963 340 T HA 0.493 4.844 4.350 0.000 0.000 0.328 340 T C -0.677 173.991 174.700 -0.054 0.000 1.048 340 T CA -0.646 61.370 62.100 -0.141 0.000 1.033 340 T CB 0.582 69.235 68.868 -0.358 0.000 1.010 340 T HN 0.455 nan 8.240 nan 0.000 0.469 341 K N 1.426 121.940 120.400 0.189 0.000 2.385 341 K HA 0.838 5.158 4.320 0.000 0.000 0.248 341 K C -0.576 176.279 176.600 0.425 0.000 0.955 341 K CA -0.945 55.464 56.287 0.202 0.000 0.816 341 K CB 2.436 34.807 32.500 -0.214 0.000 1.250 341 K HN 0.557 nan 8.250 nan 0.000 0.434 342 A N 1.221 124.185 122.820 0.240 0.000 2.316 342 A HA 0.534 4.854 4.320 0.000 0.000 0.284 342 A C -0.263 177.377 177.584 0.094 0.000 1.115 342 A CA -0.605 51.471 52.037 0.065 0.000 0.812 342 A CB 0.489 19.407 19.000 -0.137 0.000 1.064 342 A HN 0.513 nan 8.150 nan 0.000 0.489 343 V N 0.051 119.890 119.914 -0.125 0.000 2.513 343 V HA 0.781 4.901 4.120 0.000 0.000 0.299 343 V C -1.144 174.767 176.094 -0.304 0.000 1.035 343 V CA -0.774 61.468 62.300 -0.097 0.000 0.889 343 V CB 0.702 32.408 31.823 -0.194 0.000 0.988 343 V HN 0.683 nan 8.190 nan 0.000 0.440 344 Y N 2.629 122.951 120.300 0.037 0.000 2.468 344 Y HA 0.809 5.359 4.550 0.000 0.000 0.342 344 Y C 0.769 176.665 175.900 -0.006 0.000 1.021 344 Y CA -0.202 57.904 58.100 0.010 0.000 1.079 344 Y CB 1.993 40.467 38.460 0.023 0.000 1.226 344 Y HN 1.060 nan 8.280 nan 0.000 0.460 345 A N 1.464 124.359 122.820 0.124 0.000 2.366 345 A HA 0.117 4.437 4.320 0.000 0.000 0.249 345 A C 0.957 178.587 177.584 0.077 0.000 1.084 345 A CA -0.266 51.808 52.037 0.062 0.000 0.794 345 A CB 0.140 19.157 19.000 0.029 0.000 1.034 345 A HN 0.936 nan 8.150 nan 0.000 0.491 346 D N -0.301 120.128 120.400 0.049 0.000 2.221 346 D HA -0.079 4.561 4.640 0.000 0.000 0.204 346 D C 0.771 177.091 176.300 0.033 0.000 0.982 346 D CA 2.081 56.106 54.000 0.041 0.000 0.857 346 D CB -0.050 40.768 40.800 0.030 0.000 0.934 346 D HN 0.767 nan 8.370 nan 0.000 0.475 347 T N -2.478 112.096 114.554 0.032 0.000 2.841 347 T HA 0.402 4.753 4.350 0.000 0.000 0.296 347 T C -0.423 174.292 174.700 0.025 0.000 1.166 347 T CA -1.047 61.068 62.100 0.026 0.000 1.007 347 T CB 2.735 71.619 68.868 0.027 0.000 1.253 347 T HN -0.218 nan 8.240 nan 0.000 0.511 348 E N -0.229 119.982 120.200 0.019 0.000 2.366 348 E HA 0.559 4.909 4.350 0.000 0.000 0.266 348 E C 0.414 177.027 176.600 0.022 0.000 1.051 348 E CA -0.179 56.224 56.400 0.006 0.000 0.884 348 E CB 0.950 30.652 29.700 0.003 0.000 1.006 348 E HN 1.035 nan 8.360 nan 0.000 0.417 349 G N 1.082 109.871 108.800 -0.018 0.000 2.344 349 G HA2 0.209 4.169 3.960 0.000 0.000 0.282 349 G HA3 0.209 4.169 3.960 0.000 0.000 0.282 349 G C -1.874 172.982 174.900 -0.074 0.000 1.281 349 G CA -1.010 44.130 45.100 0.067 0.000 0.877 349 G HN 0.276 nan 8.290 nan 0.000 0.494 350 F N 0.361 120.318 119.950 0.011 0.000 2.482 350 F HA 0.562 5.089 4.527 0.000 0.000 0.331 350 F C 0.748 176.552 175.800 0.007 0.000 1.115 350 F CA -0.799 57.208 58.000 0.010 0.000 0.955 350 F CB 2.293 41.298 39.000 0.009 0.000 1.136 350 F HN 0.243 nan 8.300 nan 0.000 0.452 351 V N 3.124 123.113 119.914 0.125 0.000 2.450 351 V HA 0.043 4.164 4.120 0.000 0.000 0.281 351 V C 0.764 176.919 176.094 0.102 0.000 1.019 351 V CA 0.919 63.265 62.300 0.077 0.000 1.062 351 V CB 0.399 32.243 31.823 0.034 0.000 0.979 351 V HN 0.986 nan 8.190 nan 0.000 0.477 352 S N 2.591 118.338 115.700 0.078 0.000 2.524 352 S HA 0.293 4.763 4.470 0.000 0.000 0.222 352 S C 0.344 174.969 174.600 0.043 0.000 1.040 352 S CA -0.260 57.978 58.200 0.064 0.000 0.915 352 S CB 0.560 63.793 63.200 0.056 0.000 0.831 352 S HN 0.727 nan 8.310 nan 0.000 0.492 353 E N 0.038 120.258 120.200 0.033 0.000 2.429 353 E HA 0.661 5.011 4.350 0.000 0.000 0.276 353 E C -1.882 174.727 176.600 0.015 0.000 0.953 353 E CA -0.779 55.635 56.400 0.024 0.000 0.787 353 E CB 2.241 31.952 29.700 0.019 0.000 1.307 353 E HN 0.346 nan 8.360 nan 0.000 0.458 354 M N 2.806 122.414 119.600 0.013 0.000 2.307 354 M HA 0.198 4.679 4.480 0.000 0.000 0.279 354 M C -2.279 174.027 176.300 0.009 0.000 1.080 354 M CA -0.589 54.714 55.300 0.004 0.000 0.964 354 M CB 1.748 34.350 32.600 0.004 0.000 1.825 354 M HN 0.391 nan 8.290 nan 0.000 0.489 355 D N 3.455 123.857 120.400 0.004 0.000 2.441 355 D HA 0.248 4.888 4.640 0.000 0.000 0.221 355 D C 1.103 177.416 176.300 0.022 0.000 1.156 355 D CA 0.145 54.152 54.000 0.012 0.000 0.896 355 D CB 1.259 42.063 40.800 0.008 0.000 1.028 355 D HN 0.723 nan 8.370 nan 0.000 0.509 356 T N 2.119 116.693 114.554 0.034 0.000 2.635 356 T HA -0.226 4.124 4.350 0.000 0.000 0.267 356 T C 1.908 176.646 174.700 0.065 0.000 1.040 356 T CA 0.778 62.908 62.100 0.050 0.000 1.156 356 T CB -0.107 68.795 68.868 0.057 0.000 0.863 356 T HN 0.350 nan 8.240 nan 0.000 0.430 357 R N 1.365 121.901 120.500 0.059 0.000 2.117 357 R HA -0.042 4.298 4.340 0.000 0.000 0.243 357 R C 2.943 179.280 176.300 0.061 0.000 1.143 357 R CA 1.417 57.556 56.100 0.065 0.000 0.968 357 R CB -0.763 29.558 30.300 0.035 0.000 0.863 357 R HN 0.564 nan 8.270 nan 0.000 0.444 358 A N 1.154 124.001 122.820 0.045 0.000 1.877 358 A HA -0.128 4.192 4.320 0.000 0.000 0.216 358 A C 2.203 179.832 177.584 0.075 0.000 1.186 358 A CA 1.107 53.170 52.037 0.044 0.000 0.620 358 A CB -0.536 18.477 19.000 0.022 0.000 0.822 358 A HN 0.183 nan 8.150 nan 0.000 0.443 359 L N -0.574 120.699 121.223 0.084 0.000 2.083 359 L HA -0.122 4.218 4.340 0.000 0.000 0.209 359 L C 2.811 179.819 176.870 0.230 0.000 1.083 359 L CA 1.000 55.942 54.840 0.169 0.000 0.752 359 L CB -0.814 41.310 42.059 0.109 0.000 0.899 359 L HN 0.500 nan 8.230 nan 0.000 0.433 360 G N -0.239 108.648 108.800 0.145 0.000 2.421 360 G HA2 -0.260 3.700 3.960 0.000 0.000 0.216 360 G HA3 -0.260 3.700 3.960 0.000 0.000 0.216 360 G C 1.620 176.578 174.900 0.098 0.000 1.171 360 G CA 0.652 45.824 45.100 0.120 0.000 0.775 360 G HN 0.224 nan 8.290 nan 0.000 0.543 361 M N 0.702 120.359 119.600 0.095 0.000 2.394 361 M HA 0.149 4.629 4.480 0.000 0.000 0.264 361 M C 2.902 179.240 176.300 0.064 0.000 1.073 361 M CA 0.849 56.193 55.300 0.073 0.000 1.111 361 M CB 0.045 32.683 32.600 0.062 0.000 1.401 361 M HN 0.322 nan 8.290 nan 0.000 0.448 362 A N -0.074 122.808 122.820 0.102 0.000 1.930 362 A HA -0.076 4.244 4.320 0.000 0.000 0.217 362 A C 2.171 179.774 177.584 0.032 0.000 1.175 362 A CA 1.358 53.468 52.037 0.122 0.000 0.627 362 A CB -0.765 18.400 19.000 0.276 0.000 0.815 362 A HN 0.282 nan 8.150 nan 0.000 0.443 363 V N -0.437 119.460 119.914 -0.029 0.000 2.270 363 V HA -0.217 3.903 4.120 0.000 0.000 0.245 363 V C 2.561 178.592 176.094 -0.105 0.000 1.043 363 V CA 1.919 64.100 62.300 -0.197 0.000 1.014 363 V CB -0.959 30.742 31.823 -0.204 0.000 0.645 363 V HN 0.349 nan 8.190 nan 0.000 0.447 364 V N 0.606 120.495 119.914 -0.040 0.000 2.255 364 V HA -0.310 3.810 4.120 0.000 0.000 0.247 364 V C 2.749 178.829 176.094 -0.023 0.000 1.051 364 V CA 2.257 64.542 62.300 -0.024 0.000 1.018 364 V CB -1.258 30.571 31.823 0.010 0.000 0.641 364 V HN 0.572 nan 8.190 nan 0.000 0.445 365 A N 0.543 123.358 122.820 -0.008 0.000 2.076 365 A HA -0.201 4.119 4.320 0.000 0.000 0.220 365 A C 2.055 179.632 177.584 -0.012 0.000 1.160 365 A CA 2.142 54.178 52.037 -0.001 0.000 0.653 365 A CB -0.568 18.440 19.000 0.013 0.000 0.801 365 A HN 0.755 nan 8.150 nan 0.000 0.455 366 M N -3.600 115.979 119.600 -0.034 0.000 2.453 366 M HA 0.498 4.978 4.480 0.000 0.000 0.239 366 M C 0.959 177.234 176.300 -0.043 0.000 1.151 366 M CA 0.750 56.029 55.300 -0.035 0.000 0.989 366 M CB 0.316 32.883 32.600 -0.054 0.000 1.548 366 M HN 0.536 nan 8.290 nan 0.000 0.479 367 G N 0.066 108.837 108.800 -0.049 0.000 2.184 367 G HA2 -0.215 3.745 3.960 0.000 0.000 0.206 367 G HA3 -0.215 3.745 3.960 0.000 0.000 0.206 367 G C 0.816 175.663 174.900 -0.087 0.000 0.995 367 G CA -0.167 44.896 45.100 -0.062 0.000 0.651 367 G HN 0.624 nan 8.290 nan 0.000 0.511 368 G N 0.033 108.780 108.800 -0.088 0.000 2.625 368 G HA2 0.524 4.484 3.960 0.000 0.000 0.214 368 G HA3 0.524 4.484 3.960 0.000 0.000 0.214 368 G C 0.886 175.746 174.900 -0.067 0.000 1.132 368 G CA 1.653 46.699 45.100 -0.089 0.000 0.782 368 G HN 1.691 nan 8.290 nan 0.000 0.538 369 G N -0.723 108.040 108.800 -0.062 0.000 2.554 369 G HA2 0.568 4.528 3.960 0.000 0.000 0.306 369 G HA3 0.568 4.528 3.960 0.000 0.000 0.306 369 G C -1.377 173.500 174.900 -0.039 0.000 1.320 369 G CA -1.037 44.038 45.100 -0.043 0.000 0.800 369 G HN 0.501 nan 8.290 nan 0.000 0.481 370 R N -0.488 120.001 120.500 -0.019 0.000 2.561 370 R HA 0.602 4.942 4.340 0.000 0.000 0.297 370 R C 0.165 176.470 176.300 0.010 0.000 0.969 370 R CA -0.932 55.162 56.100 -0.010 0.000 0.879 370 R CB 2.415 32.709 30.300 -0.011 0.000 1.178 370 R HN 0.529 nan 8.270 nan 0.000 0.445 371 R N 0.546 121.054 120.500 0.013 0.000 2.140 371 R HA 0.026 4.367 4.340 0.000 0.000 0.213 371 R C 1.268 177.585 176.300 0.028 0.000 1.059 371 R CA 0.437 56.553 56.100 0.027 0.000 1.000 371 R CB 0.089 30.403 30.300 0.024 0.000 0.910 371 R HN 0.600 nan 8.270 nan 0.000 0.455 372 Q N -0.615 119.196 119.800 0.019 0.000 2.304 372 Q HA 0.286 4.626 4.340 0.000 0.000 0.199 372 Q C 1.107 177.120 176.000 0.021 0.000 0.997 372 Q CA 1.428 57.243 55.803 0.020 0.000 0.846 372 Q CB 0.643 29.390 28.738 0.015 0.000 1.004 372 Q HN 0.238 nan 8.270 nan 0.000 0.555 373 A N -0.814 122.016 122.820 0.015 0.000 2.011 373 A HA -0.046 4.274 4.320 0.000 0.000 0.183 373 A C 1.469 179.060 177.584 0.012 0.000 2.000 373 A CA 0.877 52.925 52.037 0.017 0.000 1.623 373 A CB -1.096 17.917 19.000 0.021 0.000 1.510 373 A HN 0.317 nan 8.150 nan 0.000 0.297 374 S N 1.480 117.186 115.700 0.009 0.000 2.500 374 S HA 0.006 4.476 4.470 0.000 0.000 0.239 374 S C 0.224 174.823 174.600 -0.002 0.000 0.989 374 S CA 0.928 59.131 58.200 0.005 0.000 0.951 374 S CB -0.931 62.272 63.200 0.005 0.000 0.759 374 S HN 0.546 nan 8.310 nan 0.000 0.523 375 D N 2.496 122.892 120.400 -0.007 0.000 2.382 375 D HA 0.361 5.001 4.640 0.000 0.000 0.240 375 D C 0.198 176.476 176.300 -0.037 0.000 1.146 375 D CA 0.336 54.324 54.000 -0.021 0.000 0.897 375 D CB 0.512 41.298 40.800 -0.023 0.000 1.197 375 D HN 0.347 nan 8.370 nan 0.000 0.432 376 T N -1.381 113.137 114.554 -0.060 0.000 2.864 376 T HA 0.457 4.808 4.350 0.000 0.000 0.310 376 T C 0.269 174.860 174.700 -0.182 0.000 1.040 376 T CA -0.898 61.143 62.100 -0.098 0.000 0.977 376 T CB -0.200 68.629 68.868 -0.064 0.000 0.976 376 T HN 0.292 nan 8.240 nan 0.000 0.459 377 I N 3.077 123.474 120.570 -0.289 0.000 2.826 377 I HA -0.006 4.164 4.170 0.000 0.000 0.295 377 I C 0.611 176.395 176.117 -0.555 0.000 1.213 377 I CA 0.169 61.215 61.300 -0.424 0.000 1.436 377 I CB 0.243 37.914 38.000 -0.548 0.000 1.348 377 I HN 0.662 nan 8.210 nan 0.000 0.570 378 D N 6.831 127.047 120.400 -0.307 0.000 2.441 378 D HA 0.079 4.719 4.640 0.000 0.000 0.221 378 D C 0.347 176.571 176.300 -0.126 0.000 1.156 378 D CA -0.319 53.570 54.000 -0.185 0.000 0.896 378 D CB 0.302 41.057 40.800 -0.074 0.000 1.028 378 D HN 0.263 nan 8.370 nan 0.000 0.509 379 Y N 1.406 121.710 120.300 0.007 0.000 2.715 379 Y HA -0.053 4.497 4.550 0.000 0.000 0.332 379 Y C 2.113 178.016 175.900 0.004 0.000 1.213 379 Y CA 0.467 58.567 58.100 0.001 0.000 1.304 379 Y CB -0.532 37.935 38.460 0.011 0.000 1.041 379 Y HN 0.365 nan 8.280 nan 0.000 0.502 380 S N -3.452 112.321 115.700 0.122 0.000 2.589 380 S HA 0.196 4.666 4.470 0.000 0.000 0.235 380 S C 0.306 174.936 174.600 0.049 0.000 1.051 380 S CA -0.268 57.986 58.200 0.090 0.000 0.978 380 S CB -0.312 62.952 63.200 0.106 0.000 0.929 380 S HN -0.034 nan 8.310 nan 0.000 0.523 381 V N 1.981 121.908 119.914 0.020 0.000 2.834 381 V HA 0.733 4.853 4.120 0.000 0.000 0.301 381 V C 0.914 176.943 176.094 -0.108 0.000 1.066 381 V CA 1.115 63.408 62.300 -0.012 0.000 1.052 381 V CB 0.800 32.604 31.823 -0.031 0.000 1.021 381 V HN 0.861 nan 8.190 nan 0.000 0.480 382 G N 3.405 112.096 108.800 -0.183 0.000 2.352 382 G HA2 0.256 4.216 3.960 0.000 0.000 0.283 382 G HA3 0.256 4.216 3.960 0.000 0.000 0.283 382 G C -1.721 172.988 174.900 -0.318 0.000 1.308 382 G CA -0.824 44.041 45.100 -0.392 0.000 0.892 382 G HN 0.379 nan 8.290 nan 0.000 0.504 383 F N 0.795 120.761 119.950 0.028 0.000 2.538 383 F HA 0.875 5.402 4.527 0.000 0.000 0.325 383 F C 0.854 176.675 175.800 0.036 0.000 1.066 383 F CA -0.217 57.816 58.000 0.054 0.000 0.946 383 F CB 2.417 41.423 39.000 0.010 0.000 1.199 383 F HN 0.789 nan 8.300 nan 0.000 0.473 384 T N -3.096 111.635 114.554 0.295 0.000 2.843 384 T HA 0.478 4.828 4.350 0.000 0.000 0.302 384 T C -1.080 173.690 174.700 0.117 0.000 1.232 384 T CA -1.073 61.126 62.100 0.165 0.000 1.009 384 T CB 1.694 70.662 68.868 0.167 0.000 1.254 384 T HN 0.552 nan 8.240 nan 0.000 0.504 385 D N 0.273 120.703 120.400 0.049 0.000 2.772 385 D HA -0.114 4.526 4.640 0.000 0.000 0.233 385 D C 0.049 176.344 176.300 -0.008 0.000 1.143 385 D CA 0.435 54.434 54.000 -0.002 0.000 0.700 385 D CB -0.921 39.874 40.800 -0.008 0.000 1.076 385 D HN 0.506 nan 8.370 nan 0.000 0.430 386 M N 0.475 120.083 119.600 0.014 0.000 2.248 386 M HA 0.264 4.744 4.480 0.000 0.000 0.345 386 M C 1.033 177.323 176.300 -0.016 0.000 1.243 386 M CA 0.175 55.468 55.300 -0.013 0.000 1.090 386 M CB 0.266 32.876 32.600 0.016 0.000 1.683 386 M HN 0.232 nan 8.290 nan 0.000 0.450 387 A N 5.408 128.201 122.820 -0.045 0.000 2.388 387 A HA 0.428 4.748 4.320 0.000 0.000 0.257 387 A C 0.252 177.832 177.584 -0.005 0.000 1.095 387 A CA -0.311 51.707 52.037 -0.032 0.000 0.791 387 A CB 0.396 19.364 19.000 -0.055 0.000 1.029 387 A HN 0.858 nan 8.150 nan 0.000 0.489 388 R N 1.090 121.599 120.500 0.015 0.000 2.598 388 R HA 0.468 4.808 4.340 0.000 0.000 0.279 388 R C -0.627 175.696 176.300 0.039 0.000 0.984 388 R CA -0.727 55.393 56.100 0.034 0.000 0.999 388 R CB 1.055 31.386 30.300 0.051 0.000 1.114 388 R HN 0.735 nan 8.270 nan 0.000 0.493 389 L N 1.947 123.199 121.223 0.048 0.000 2.540 389 L HA -0.036 4.304 4.340 0.000 0.000 0.276 389 L C 1.362 178.283 176.870 0.085 0.000 1.212 389 L CA 1.152 56.029 54.840 0.062 0.000 0.893 389 L CB 0.339 42.433 42.059 0.058 0.000 1.138 389 L HN 1.111 nan 8.230 nan 0.000 0.491 390 G N 2.101 110.978 108.800 0.129 0.000 2.254 390 G HA2 -0.229 3.731 3.960 0.000 0.000 0.225 390 G HA3 -0.229 3.731 3.960 0.000 0.000 0.225 390 G C 0.023 175.059 174.900 0.227 0.000 1.003 390 G CA -0.262 44.963 45.100 0.209 0.000 0.622 390 G HN 0.628 nan 8.290 nan 0.000 0.507 391 D N 1.342 121.788 120.400 0.077 0.000 2.425 391 D HA 0.432 5.072 4.640 0.000 0.000 0.247 391 D C 0.584 176.744 176.300 -0.232 0.000 1.147 391 D CA 0.357 54.334 54.000 -0.038 0.000 0.879 391 D CB 0.779 41.558 40.800 -0.034 0.000 1.179 391 D HN 0.490 nan 8.370 nan 0.000 0.456 392 Q N 1.742 121.274 119.800 -0.446 0.000 2.288 392 Q HA 0.416 4.756 4.340 0.000 0.000 0.254 392 Q C -0.872 174.922 176.000 -0.343 0.000 0.932 392 Q CA -0.746 54.592 55.803 -0.774 0.000 0.902 392 Q CB 0.951 29.150 28.738 -0.897 0.000 1.203 392 Q HN 0.425 nan 8.270 nan 0.000 0.415 393 V N 1.512 121.269 119.914 -0.262 0.000 2.815 393 V HA 0.804 4.924 4.120 0.000 0.000 0.314 393 V C -0.765 175.300 176.094 -0.048 0.000 1.064 393 V CA -0.481 61.757 62.300 -0.104 0.000 0.952 393 V CB 1.900 33.690 31.823 -0.055 0.000 1.020 393 V HN 1.073 nan 8.190 nan 0.000 0.439 394 D N 1.835 122.255 120.400 0.033 0.000 3.038 394 D HA 0.124 4.764 4.640 0.000 0.000 0.351 394 D C 0.900 177.264 176.300 0.106 0.000 1.442 394 D CA 0.049 54.076 54.000 0.044 0.000 0.802 394 D CB 0.923 41.718 40.800 -0.008 0.000 1.406 394 D HN 0.928 nan 8.370 nan 0.000 0.488 395 G N -0.352 108.436 108.800 -0.019 0.000 2.501 395 G HA2 -0.230 3.730 3.960 0.000 0.000 0.220 395 G HA3 -0.230 3.730 3.960 0.000 0.000 0.220 395 G C 1.160 176.087 174.900 0.046 0.000 1.114 395 G CA 1.264 46.284 45.100 -0.134 0.000 0.757 395 G HN 0.449 nan 8.290 nan 0.000 0.559 396 Q N -1.243 118.607 119.800 0.084 0.000 2.339 396 Q HA 0.169 4.510 4.340 0.000 0.000 0.205 396 Q C 1.292 177.367 176.000 0.126 0.000 0.925 396 Q CA 0.172 56.028 55.803 0.088 0.000 0.898 396 Q CB 0.542 29.299 28.738 0.031 0.000 1.013 396 Q HN 0.259 nan 8.270 nan 0.000 0.504 397 R N 1.676 122.259 120.500 0.138 0.000 2.468 397 R HA 0.289 4.629 4.340 0.000 0.000 0.302 397 R C -2.791 173.531 176.300 0.037 0.000 1.041 397 R CA -2.042 54.096 56.100 0.064 0.000 0.899 397 R CB 1.448 31.745 30.300 -0.005 0.000 1.167 397 R HN -0.058 nan 8.270 nan 0.000 0.483 398 P HA 0.083 nan 4.420 nan 0.000 0.276 398 P C 0.463 177.611 177.300 -0.253 0.000 1.261 398 P CA -0.368 62.427 63.100 -0.508 0.000 0.800 398 P CB 1.197 32.331 31.700 -0.943 0.000 1.066 399 L N -0.482 120.596 121.223 -0.243 0.000 2.131 399 L HA 0.112 4.452 4.340 0.000 0.000 0.206 399 L C 1.336 178.096 176.870 -0.184 0.000 1.087 399 L CA 1.453 56.188 54.840 -0.174 0.000 0.767 399 L CB -0.410 41.548 42.059 -0.167 0.000 0.917 399 L HN 0.517 nan 8.230 nan 0.000 0.441 400 A N -1.501 121.194 122.820 -0.209 0.000 2.540 400 A HA 0.610 4.930 4.320 0.000 0.000 0.291 400 A C -1.626 175.902 177.584 -0.094 0.000 1.083 400 A CA -0.468 51.479 52.037 -0.149 0.000 0.650 400 A CB 1.178 20.033 19.000 -0.242 0.000 1.292 400 A HN -0.272 nan 8.150 nan 0.000 0.435 401 V N 1.520 121.454 119.914 0.033 0.000 2.350 401 V HA 0.392 4.512 4.120 0.000 0.000 0.285 401 V C -0.496 175.736 176.094 0.230 0.000 1.014 401 V CA -0.119 62.237 62.300 0.093 0.000 0.831 401 V CB 1.061 32.942 31.823 0.096 0.000 1.000 401 V HN 0.607 nan 8.190 nan 0.000 0.433 402 I N 4.742 125.441 120.570 0.214 0.000 2.325 402 I HA 0.328 4.498 4.170 0.000 0.000 0.291 402 I C -0.342 175.925 176.117 0.250 0.000 1.019 402 I CA -0.477 60.984 61.300 0.268 0.000 1.302 402 I CB 0.731 38.691 38.000 -0.067 0.000 1.401 402 I HN 0.619 nan 8.210 nan 0.000 0.485 403 H N 5.434 124.610 119.070 0.175 0.000 2.741 403 H HA 0.596 5.152 4.556 0.000 0.000 0.282 403 H C -0.027 175.374 175.328 0.121 0.000 1.122 403 H CA -0.200 55.938 56.048 0.151 0.000 1.293 403 H CB 0.808 30.621 29.762 0.085 0.000 1.415 403 H HN 0.709 nan 8.280 nan 0.000 0.472 404 A N 2.524 125.511 122.820 0.278 0.000 2.344 404 A HA 0.408 4.728 4.320 0.000 0.000 0.307 404 A C 0.802 178.484 177.584 0.165 0.000 1.151 404 A CA -0.848 51.319 52.037 0.217 0.000 0.842 404 A CB 1.339 20.528 19.000 0.315 0.000 1.350 404 A HN 0.674 nan 8.150 nan 0.000 0.459 405 K N -0.370 120.103 120.400 0.121 0.000 2.021 405 K HA 0.023 4.343 4.320 0.000 0.000 0.205 405 K C -0.318 176.331 176.600 0.083 0.000 1.047 405 K CA 1.781 58.120 56.287 0.086 0.000 0.943 405 K CB -0.144 32.392 32.500 0.061 0.000 0.725 405 K HN 0.900 nan 8.250 nan 0.000 0.439 406 D N -1.436 119.023 120.400 0.099 0.000 2.566 406 D HA 0.047 4.687 4.640 0.000 0.000 0.254 406 D C 0.242 176.614 176.300 0.121 0.000 1.090 406 D CA -0.722 53.326 54.000 0.080 0.000 1.034 406 D CB 0.798 41.635 40.800 0.060 0.000 1.434 406 D HN -0.211 nan 8.370 nan 0.000 0.509 407 E N -0.375 119.865 120.200 0.067 0.000 2.333 407 E HA -0.194 4.156 4.350 0.000 0.000 0.198 407 E C 1.241 177.944 176.600 0.173 0.000 1.007 407 E CA 1.402 57.844 56.400 0.070 0.000 0.845 407 E CB -0.214 29.476 29.700 -0.018 0.000 0.766 407 E HN 0.509 nan 8.360 nan 0.000 0.507 408 N N 1.033 119.816 118.700 0.138 0.000 2.081 408 N HA -0.186 4.554 4.740 0.000 0.000 0.191 408 N C 1.494 177.099 175.510 0.159 0.000 1.053 408 N CA 1.983 55.112 53.050 0.131 0.000 0.846 408 N CB -0.684 37.854 38.487 0.084 0.000 1.032 408 N HN 0.221 nan 8.380 nan 0.000 0.431 409 N N -0.706 118.078 118.700 0.139 0.000 2.443 409 N HA -0.185 4.556 4.740 0.000 0.000 0.184 409 N C 1.691 177.290 175.510 0.147 0.000 1.037 409 N CA 0.770 53.888 53.050 0.113 0.000 0.896 409 N CB -1.020 37.513 38.487 0.076 0.000 0.959 409 N HN 0.626 nan 8.380 nan 0.000 0.442 410 W N 1.442 122.767 121.300 0.042 0.000 2.378 410 W HA -0.087 4.574 4.660 0.001 0.000 0.313 410 W C 2.551 179.106 176.519 0.060 0.000 1.197 410 W CA 1.707 59.084 57.345 0.055 0.000 1.304 410 W CB -0.292 29.192 29.460 0.039 0.000 1.148 410 W HN 0.065 nan 8.180 nan 0.000 0.494 411 Q N 0.823 120.917 119.800 0.491 0.000 2.096 411 Q HA -0.243 4.097 4.340 0.000 0.000 0.204 411 Q C 2.001 178.044 176.000 0.070 0.000 0.982 411 Q CA 2.584 58.586 55.803 0.331 0.000 0.850 411 Q CB -0.398 28.519 28.738 0.298 0.000 0.901 411 Q HN 0.473 nan 8.270 nan 0.000 0.422 412 E N -0.512 119.726 120.200 0.065 0.000 2.012 412 E HA -0.239 4.111 4.350 0.000 0.000 0.197 412 E C 1.960 178.545 176.600 -0.025 0.000 1.007 412 E CA 1.106 57.521 56.400 0.025 0.000 0.816 412 E CB -0.392 29.330 29.700 0.036 0.000 0.762 412 E HN 0.464 nan 8.360 nan 0.000 0.451 413 A N 1.601 124.393 122.820 -0.048 0.000 1.948 413 A HA -0.199 4.121 4.320 0.000 0.000 0.220 413 A C 2.436 179.931 177.584 -0.149 0.000 1.177 413 A CA 1.973 53.987 52.037 -0.037 0.000 0.636 413 A CB -0.822 18.182 19.000 0.006 0.000 0.815 413 A HN 0.318 nan 8.150 nan 0.000 0.449 414 A N -0.421 122.185 122.820 -0.357 0.000 1.940 414 A HA -0.183 4.137 4.320 0.000 0.000 0.219 414 A C 2.053 179.515 177.584 -0.204 0.000 1.176 414 A CA 1.920 53.689 52.037 -0.446 0.000 0.631 414 A CB -0.306 18.270 19.000 -0.707 0.000 0.814 414 A HN 0.405 nan 8.150 nan 0.000 0.446 415 K N -0.232 120.100 120.400 -0.113 0.000 2.167 415 K HA 0.129 4.449 4.320 0.000 0.000 0.203 415 K C 2.224 178.793 176.600 -0.051 0.000 1.052 415 K CA 1.155 57.410 56.287 -0.053 0.000 0.956 415 K CB -0.831 31.661 32.500 -0.014 0.000 0.735 415 K HN 0.436 nan 8.250 nan 0.000 0.451 416 A N 1.379 124.170 122.820 -0.047 0.000 1.877 416 A HA -0.108 4.212 4.320 0.000 0.000 0.216 416 A C 2.527 180.074 177.584 -0.061 0.000 1.186 416 A CA 1.563 53.585 52.037 -0.024 0.000 0.620 416 A CB -0.753 18.261 19.000 0.024 0.000 0.822 416 A HN 0.024 nan 8.150 nan 0.000 0.443 417 V N 0.271 120.108 119.914 -0.130 0.000 2.233 417 V HA -0.309 3.812 4.120 0.000 0.000 0.247 417 V C 2.436 178.432 176.094 -0.164 0.000 1.050 417 V CA 2.465 64.622 62.300 -0.239 0.000 1.010 417 V CB -0.787 30.786 31.823 -0.416 0.000 0.637 417 V HN 0.555 nan 8.190 nan 0.000 0.444 418 K N 0.055 120.374 120.400 -0.135 0.000 2.218 418 K HA -0.190 4.130 4.320 0.000 0.000 0.205 418 K C 2.113 178.681 176.600 -0.053 0.000 1.046 418 K CA 1.519 57.756 56.287 -0.083 0.000 0.933 418 K CB -0.359 32.108 32.500 -0.056 0.000 0.728 418 K HN 0.528 nan 8.250 nan 0.000 0.454 419 A N 0.718 123.509 122.820 -0.048 0.000 1.975 419 A HA 0.093 4.413 4.320 0.000 0.000 0.215 419 A C 2.178 179.745 177.584 -0.028 0.000 1.170 419 A CA 1.221 53.241 52.037 -0.028 0.000 0.656 419 A CB -0.203 18.786 19.000 -0.019 0.000 0.821 419 A HN 0.287 nan 8.150 nan 0.000 0.449 420 A N -0.595 122.199 122.820 -0.042 0.000 2.072 420 A HA 0.355 4.675 4.320 0.000 0.000 0.216 420 A C 0.798 178.360 177.584 -0.038 0.000 1.156 420 A CA 0.287 52.302 52.037 -0.036 0.000 0.701 420 A CB -0.223 18.753 19.000 -0.040 0.000 0.816 420 A HN 0.404 nan 8.150 nan 0.000 0.458 421 I N 1.277 121.816 120.570 -0.051 0.000 2.312 421 I HA 0.181 4.351 4.170 0.000 0.000 0.290 421 I C -0.535 175.570 176.117 -0.019 0.000 1.008 421 I CA -0.396 60.880 61.300 -0.041 0.000 1.226 421 I CB 1.464 39.426 38.000 -0.064 0.000 1.371 421 I HN 0.070 nan 8.210 nan 0.000 0.468 422 K N 7.124 127.522 120.400 -0.003 0.000 2.201 422 K HA 0.564 4.884 4.320 0.000 0.000 0.278 422 K C -0.599 176.015 176.600 0.023 0.000 1.027 422 K CA -0.554 55.738 56.287 0.009 0.000 0.909 422 K CB 1.688 34.195 32.500 0.012 0.000 1.062 422 K HN 0.479 nan 8.250 nan 0.000 0.465 423 L N 1.427 122.668 121.223 0.030 0.000 2.416 423 L HA 0.709 5.049 4.340 0.000 0.000 0.263 423 L C -0.019 176.889 176.870 0.063 0.000 1.065 423 L CA -0.616 54.255 54.840 0.052 0.000 0.798 423 L CB 1.492 43.580 42.059 0.047 0.000 1.267 423 L HN 0.798 nan 8.230 nan 0.000 0.467 424 A N -0.478 122.401 122.820 0.097 0.000 2.601 424 A HA 0.302 4.622 4.320 0.000 0.000 0.291 424 A C -0.391 177.268 177.584 0.125 0.000 1.075 424 A CA -0.581 51.507 52.037 0.085 0.000 0.671 424 A CB 1.005 20.041 19.000 0.061 0.000 1.277 424 A HN 0.753 nan 8.150 nan 0.000 0.417 425 D N -0.245 120.198 120.400 0.072 0.000 2.269 425 D HA 0.020 4.660 4.640 0.000 0.000 0.208 425 D C 0.131 176.429 176.300 -0.003 0.000 0.963 425 D CA 1.369 55.412 54.000 0.072 0.000 0.864 425 D CB 0.322 41.139 40.800 0.027 0.000 0.936 425 D HN 0.275 nan 8.370 nan 0.000 0.505 426 K N -0.207 120.128 120.400 -0.109 0.000 2.502 426 K HA 0.507 4.827 4.320 0.000 0.000 0.257 426 K C -1.486 174.889 176.600 -0.376 0.000 0.938 426 K CA -0.673 55.370 56.287 -0.408 0.000 0.819 426 K CB 2.297 34.625 32.500 -0.287 0.000 1.333 426 K HN -0.131 nan 8.250 nan 0.000 0.434 427 A N 4.268 126.673 122.820 -0.691 0.000 2.546 427 A HA 0.280 4.600 4.320 0.000 0.000 0.243 427 A C -1.879 175.640 177.584 -0.109 0.000 1.063 427 A CA -0.466 51.427 52.037 -0.240 0.000 0.757 427 A CB -0.833 18.058 19.000 -0.182 0.000 0.991 427 A HN 0.550 nan 8.150 nan 0.000 0.503 428 P HA 0.184 nan 4.420 nan 0.000 0.274 428 P C -0.453 176.840 177.300 -0.011 0.000 1.256 428 P CA -0.460 62.633 63.100 -0.011 0.000 0.795 428 P CB 0.534 32.245 31.700 0.018 0.000 1.038 429 E N 0.279 120.472 120.200 -0.012 0.000 2.384 429 E HA 0.133 4.483 4.350 0.000 0.000 0.266 429 E C 0.122 176.722 176.600 0.000 0.000 1.012 429 E CA 0.220 56.613 56.400 -0.012 0.000 0.901 429 E CB 0.301 29.992 29.700 -0.014 0.000 0.967 429 E HN 0.309 nan 8.360 nan 0.000 0.435 430 S N 1.554 117.252 115.700 -0.003 0.000 2.592 430 S HA 0.282 4.752 4.470 0.000 0.000 0.271 430 S C 0.431 175.022 174.600 -0.015 0.000 1.326 430 S CA -0.570 57.630 58.200 -0.000 0.000 1.024 430 S CB 0.788 63.986 63.200 -0.003 0.000 0.921 430 S HN 0.583 nan 8.310 nan 0.000 0.527 431 T N -0.199 114.346 114.554 -0.014 0.000 2.932 431 T HA 0.681 5.031 4.350 0.000 0.000 0.289 431 T C -2.966 171.648 174.700 -0.143 0.000 1.039 431 T CA -2.036 60.033 62.100 -0.051 0.000 1.024 431 T CB 0.743 69.649 68.868 0.063 0.000 1.090 431 T HN 0.250 nan 8.240 nan 0.000 0.496 432 P HA 0.273 nan 4.420 nan 0.000 0.274 432 P C 1.040 178.152 177.300 -0.313 0.000 1.246 432 P CA -0.546 62.313 63.100 -0.403 0.000 0.795 432 P CB 0.522 31.822 31.700 -0.666 0.000 1.006 433 T N -2.917 111.553 114.554 -0.140 0.000 2.983 433 T HA 0.090 4.440 4.350 0.000 0.000 0.250 433 T C 0.579 175.313 174.700 0.056 0.000 1.037 433 T CA 0.363 62.463 62.100 0.001 0.000 1.142 433 T CB -0.248 68.636 68.868 0.025 0.000 0.876 433 T HN 0.114 nan 8.240 nan 0.000 0.455 434 V N 2.066 121.978 119.914 -0.003 0.000 2.326 434 V HA 0.372 4.492 4.120 0.000 0.000 0.281 434 V C 0.117 176.238 176.094 0.046 0.000 1.015 434 V CA -1.031 61.316 62.300 0.077 0.000 0.823 434 V CB 0.689 32.536 31.823 0.039 0.000 1.009 434 V HN 0.281 nan 8.190 nan 0.000 0.436 435 Y N 4.149 124.492 120.300 0.072 0.000 2.153 435 Y HA 0.059 4.610 4.550 0.001 0.000 0.289 435 Y C 1.364 177.320 175.900 0.094 0.000 1.127 435 Y CA 1.057 59.224 58.100 0.111 0.000 1.131 435 Y CB 0.146 38.744 38.460 0.230 0.000 0.995 435 Y HN 0.665 nan 8.280 nan 0.000 0.505 436 R N -1.391 119.251 120.500 0.238 0.000 2.741 436 R HA 0.451 4.791 4.340 0.000 0.000 0.276 436 R C -1.462 174.885 176.300 0.079 0.000 1.028 436 R CA -1.033 55.149 56.100 0.136 0.000 0.865 436 R CB 1.270 31.661 30.300 0.153 0.000 1.268 436 R HN -0.114 nan 8.270 nan 0.000 0.475 437 R N 1.708 122.238 120.500 0.050 0.000 2.337 437 R HA 0.381 4.721 4.340 0.000 0.000 0.319 437 R C -1.073 175.237 176.300 0.016 0.000 0.954 437 R CA -0.723 55.393 56.100 0.026 0.000 0.840 437 R CB 0.893 31.204 30.300 0.019 0.000 1.164 437 R HN 0.533 nan 8.270 nan 0.000 0.472 438 I N 3.082 123.654 120.570 0.003 0.000 2.428 438 I HA 0.240 4.410 4.170 0.000 0.000 0.289 438 I C 0.126 176.241 176.117 -0.004 0.000 1.019 438 I CA 0.618 61.916 61.300 -0.004 0.000 1.351 438 I CB 1.690 39.678 38.000 -0.020 0.000 1.412 438 I HN 0.722 nan 8.210 nan 0.000 0.513 439 S N 3.753 119.452 115.700 -0.002 0.000 2.625 439 S HA 0.792 5.262 4.470 0.000 0.000 0.271 439 S C -0.655 173.945 174.600 -0.001 0.000 1.161 439 S CA -0.807 57.392 58.200 -0.001 0.000 0.820 439 S CB 1.743 64.944 63.200 0.001 0.000 1.137 439 S HN 0.819 nan 8.310 nan 0.000 0.470 440 E N 0.000 120.200 120.200 -0.000 0.000 2.725 440 E HA 0.000 4.350 4.350 0.000 0.000 0.291 440 E CA 0.000 56.401 56.400 0.001 0.000 0.976 440 E CB 0.000 29.701 29.700 0.002 0.000 0.812 440 E HN 0.000 nan 8.360 nan 0.000 0.440