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 1jd7_1_A DATA FIRST_RESID 1 DATA SEQUENCE TPTTFVHLFE WNWQDVAQEc EQYLGPKGYA AVQVSPPNEH ITGSQWWTRY DATA SEQUENCE QPVSYELQSR GGNRAQFIDM VNRcSAAGVD IYVDTLINHM AAGSGTGTAG DATA SEQUENCE NSFGNKSFPI YSPQDFHESc TINNSDYGND RYRVQNcELV GLADLDTASN DATA SEQUENCE YVQNTIAAYI NDLQAIGVKG FRFDASKHVA ASDIQSLMAK VNGSPVVFQE DATA SEQUENCE VIDQGGEAVG ASEYLSTGLV TEFKYSTELG NTFRNGSLAW LSNFGEGWGF DATA SEQUENCE MPSSSAVVFV DNHDNQRGHG GAGNVITFED GRLYDLANVF MLAYPYGYPR DATA SEQUENCE VMSSYDFHGD TDAGGPNVPV HNNGNLEcFA SNWKcEHRWS YIAGGVDFRN DATA SEQUENCE NTADNWAVTN WWDNTNNQIS FGRGSSGHMA INKEDSTLTA TVQTDMASGQ DATA SEQUENCE YcNVLKGELS ADAKScSGEV ITVNSDGTIN LNIGAWDAMA IHKNAKLN 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.690 174.700 -0.016 0.000 1.109 1 T CA 0.000 62.077 62.100 -0.038 0.000 1.349 1 T CB 0.000 68.855 68.868 -0.022 0.000 0.612 2 P HA 0.210 nan 4.420 nan 0.000 0.267 2 P C 0.460 177.808 177.300 0.079 0.000 1.205 2 P CA 0.080 63.202 63.100 0.036 0.000 0.765 2 P CB 0.768 32.489 31.700 0.035 0.000 0.828 3 T N -1.496 113.143 114.554 0.141 0.000 3.092 3 T HA 0.140 4.462 4.350 -0.048 0.000 0.273 3 T C 0.283 175.243 174.700 0.433 0.000 0.898 3 T CA 0.055 62.301 62.100 0.244 0.000 0.868 3 T CB -0.101 68.922 68.868 0.258 0.000 1.228 3 T HN 0.360 nan 8.240 nan 0.000 0.555 4 T N 2.576 117.346 114.554 0.360 0.000 2.900 4 T HA 0.726 5.047 4.350 -0.048 0.000 0.295 4 T C -1.161 173.804 174.700 0.441 0.000 1.044 4 T CA -0.827 61.494 62.100 0.368 0.000 0.995 4 T CB 1.766 70.712 68.868 0.131 0.000 1.072 4 T HN 0.431 nan 8.240 nan 0.000 0.473 5 F N 0.197 120.162 119.950 0.026 0.000 2.631 5 F HA 0.951 5.449 4.527 -0.048 0.000 0.328 5 F C -0.956 174.829 175.800 -0.025 0.000 1.067 5 F CA -1.377 56.612 58.000 -0.019 0.000 0.969 5 F CB 1.169 40.032 39.000 -0.228 0.000 1.332 5 F HN 0.487 nan 8.300 nan 0.000 0.490 6 V N 0.301 120.131 119.914 -0.140 0.000 3.040 6 V HA 0.469 4.561 4.120 -0.048 0.000 0.312 6 V C -1.775 174.183 176.094 -0.226 0.000 1.115 6 V CA -0.506 61.602 62.300 -0.321 0.000 0.998 6 V CB 1.979 33.484 31.823 -0.530 0.000 1.042 6 V HN 1.027 nan 8.190 nan 0.000 0.433 7 H N 5.573 124.440 119.070 -0.337 0.000 2.673 7 H HA 0.481 5.008 4.556 -0.048 0.000 0.293 7 H C -0.672 174.500 175.328 -0.260 0.000 1.065 7 H CA -0.641 55.285 56.048 -0.202 0.000 1.236 7 H CB 0.694 30.367 29.762 -0.147 0.000 1.389 7 H HN 0.588 nan 8.280 nan 0.000 0.481 8 L N 7.117 128.092 121.223 -0.415 0.000 2.399 8 L HA 0.136 4.448 4.340 -0.048 0.000 0.257 8 L C 0.245 176.906 176.870 -0.348 0.000 1.236 8 L CA -0.395 53.928 54.840 -0.861 0.000 1.144 8 L CB -0.666 40.716 42.059 -1.128 0.000 1.379 8 L HN 0.557 nan 8.230 nan 0.000 0.414 9 F N 4.400 124.021 119.950 -0.548 0.000 2.569 9 F HA -0.095 4.404 4.527 -0.046 0.000 0.395 9 F C 1.144 177.191 175.800 0.413 0.000 1.028 9 F CA 0.236 58.060 58.000 -0.294 0.000 1.158 9 F CB 0.235 39.039 39.000 -0.325 0.000 1.023 9 F HN 0.540 nan 8.300 nan 0.000 0.547 10 E N 2.818 123.057 120.200 0.064 0.000 3.370 10 E HA -0.283 4.038 4.350 -0.048 0.000 0.291 10 E C -0.936 175.833 176.600 0.283 0.000 0.916 10 E CA 0.820 57.265 56.400 0.075 0.000 0.981 10 E CB -1.531 28.085 29.700 -0.140 0.000 1.498 10 E HN 0.618 nan 8.360 nan 0.000 0.452 11 W N 2.489 123.767 121.300 -0.036 0.000 2.266 11 W HA 0.196 4.828 4.660 -0.047 0.000 0.317 11 W C 1.274 177.690 176.519 -0.172 0.000 1.310 11 W CA -0.163 57.040 57.345 -0.237 0.000 1.207 11 W CB 0.116 29.436 29.460 -0.234 0.000 1.199 11 W HN 0.060 nan 8.180 nan 0.000 0.544 12 N N 1.413 120.046 118.700 -0.111 0.000 2.424 12 N HA 0.051 4.762 4.740 -0.048 0.000 0.257 12 N C 0.654 176.205 175.510 0.068 0.000 1.250 12 N CA -0.418 52.468 53.050 -0.274 0.000 0.946 12 N CB 0.297 38.617 38.487 -0.277 0.000 1.175 12 N HN 0.630 nan 8.380 nan 0.000 0.477 13 W N -0.901 120.454 121.300 0.092 0.000 2.325 13 W HA -0.201 4.430 4.660 -0.048 0.000 0.299 13 W C 1.960 178.495 176.519 0.028 0.000 1.215 13 W CA 0.093 57.476 57.345 0.064 0.000 1.244 13 W CB -0.165 29.346 29.460 0.085 0.000 1.140 13 W HN 0.575 nan 8.180 nan 0.000 0.523 14 Q N 0.372 120.300 119.800 0.213 0.000 2.046 14 Q HA -0.190 4.122 4.340 -0.048 0.000 0.200 14 Q C 1.781 177.840 176.000 0.098 0.000 0.975 14 Q CA 1.514 57.384 55.803 0.113 0.000 0.836 14 Q CB -0.383 28.385 28.738 0.051 0.000 0.896 14 Q HN 0.196 nan 8.270 nan 0.000 0.428 15 D N 0.005 120.461 120.400 0.093 0.000 2.117 15 D HA -0.126 4.485 4.640 -0.048 0.000 0.197 15 D C 1.982 178.468 176.300 0.310 0.000 0.987 15 D CA 0.935 55.027 54.000 0.153 0.000 0.829 15 D CB -0.041 40.679 40.800 -0.134 0.000 0.961 15 D HN 0.047 nan 8.370 nan 0.000 0.460 16 V N 1.501 121.597 119.914 0.304 0.000 2.295 16 V HA -0.239 3.853 4.120 -0.048 0.000 0.246 16 V C 2.588 178.749 176.094 0.111 0.000 1.049 16 V CA 1.788 64.225 62.300 0.229 0.000 1.024 16 V CB -0.887 31.062 31.823 0.208 0.000 0.648 16 V HN 0.170 nan 8.190 nan 0.000 0.447 17 A N -0.476 122.393 122.820 0.082 0.000 1.892 17 A HA -0.332 3.959 4.320 -0.048 0.000 0.218 17 A C 2.191 179.772 177.584 -0.005 0.000 1.188 17 A CA 2.301 54.347 52.037 0.015 0.000 0.631 17 A CB -0.582 18.424 19.000 0.010 0.000 0.822 17 A HN 0.652 nan 8.150 nan 0.000 0.447 18 Q N -1.377 118.401 119.800 -0.038 0.000 2.084 18 Q HA -0.205 4.106 4.340 -0.048 0.000 0.202 18 Q C 2.102 178.063 176.000 -0.065 0.000 0.978 18 Q CA 1.477 57.177 55.803 -0.172 0.000 0.844 18 Q CB -0.170 28.253 28.738 -0.526 0.000 0.898 18 Q HN 0.694 nan 8.270 nan 0.000 0.426 19 E N 0.292 120.572 120.200 0.133 0.000 2.153 19 E HA -0.148 4.173 4.350 -0.048 0.000 0.194 19 E C 1.746 178.446 176.600 0.166 0.000 0.988 19 E CA 0.997 57.572 56.400 0.291 0.000 0.811 19 E CB -0.210 29.710 29.700 0.367 0.000 0.746 19 E HN 0.314 nan 8.360 nan 0.000 0.466 20 c N 0.340 118.983 118.600 0.072 0.000 2.453 20 c HA -0.052 4.489 4.570 -0.048 0.000 0.277 20 c C 2.302 176.424 174.090 0.052 0.000 1.262 20 c CA 0.992 57.344 56.329 0.039 0.000 1.718 20 c CB -0.797 41.707 42.510 -0.011 0.000 2.031 20 c HN 0.527 nan 8.230 nan 0.000 0.480 21 E N 0.114 120.334 120.200 0.033 0.000 2.107 21 E HA -0.195 4.127 4.350 -0.048 0.000 0.191 21 E C 2.144 178.775 176.600 0.053 0.000 0.982 21 E CA 0.983 57.398 56.400 0.025 0.000 0.809 21 E CB -0.186 29.512 29.700 -0.003 0.000 0.756 21 E HN 0.698 nan 8.360 nan 0.000 0.459 22 Q N -1.269 118.584 119.800 0.088 0.000 2.339 22 Q HA -0.017 4.294 4.340 -0.048 0.000 0.205 22 Q C 0.942 177.084 176.000 0.236 0.000 0.925 22 Q CA 0.796 56.683 55.803 0.140 0.000 0.898 22 Q CB 0.373 29.196 28.738 0.142 0.000 1.013 22 Q HN 0.276 nan 8.270 nan 0.000 0.504 23 Y N -0.769 119.614 120.300 0.138 0.000 3.012 23 Y HA 0.145 4.666 4.550 -0.048 0.000 0.236 23 Y C 1.548 177.568 175.900 0.200 0.000 1.017 23 Y CA -0.080 58.129 58.100 0.181 0.000 1.364 23 Y CB 0.082 38.682 38.460 0.233 0.000 1.491 23 Y HN -0.143 nan 8.280 nan 0.000 0.435 24 L N 0.240 121.677 121.223 0.356 0.000 2.013 24 L HA -0.190 4.122 4.340 -0.048 0.000 0.212 24 L C 2.490 179.478 176.870 0.197 0.000 1.073 24 L CA 1.817 56.827 54.840 0.282 0.000 0.753 24 L CB -1.142 40.963 42.059 0.077 0.000 0.890 24 L HN 0.493 nan 8.230 nan 0.000 0.432 25 G N 0.206 109.068 108.800 0.103 0.000 2.433 25 G HA2 -0.168 3.763 3.960 -0.048 0.000 0.216 25 G HA3 -0.168 3.763 3.960 -0.048 0.000 0.216 25 G C -0.627 174.289 174.900 0.027 0.000 1.186 25 G CA 0.674 45.808 45.100 0.057 0.000 0.779 25 G HN 0.327 nan 8.290 nan 0.000 0.543 26 P HA -0.001 nan 4.420 nan 0.000 0.218 26 P C 1.681 178.933 177.300 -0.080 0.000 1.149 26 P CA 0.961 64.037 63.100 -0.040 0.000 0.817 26 P CB 0.165 31.837 31.700 -0.048 0.000 0.785 27 K N -1.735 118.593 120.400 -0.119 0.000 2.459 27 K HA 0.199 4.490 4.320 -0.048 0.000 0.193 27 K C 1.400 177.951 176.600 -0.082 0.000 1.030 27 K CA 0.849 57.054 56.287 -0.136 0.000 1.026 27 K CB -0.644 31.717 32.500 -0.232 0.000 0.809 27 K HN 0.201 nan 8.250 nan 0.000 0.504 28 G N 0.902 109.688 108.800 -0.024 0.000 2.157 28 G HA2 -0.281 3.650 3.960 -0.048 0.000 0.239 28 G HA3 -0.281 3.650 3.960 -0.048 0.000 0.239 28 G C -0.198 174.683 174.900 -0.032 0.000 0.982 28 G CA -0.255 44.819 45.100 -0.043 0.000 0.650 28 G HN 0.241 nan 8.290 nan 0.000 0.527 29 Y N 0.313 120.633 120.300 0.034 0.000 2.610 29 Y HA 0.343 4.864 4.550 -0.048 0.000 0.332 29 Y C 1.821 177.744 175.900 0.038 0.000 1.201 29 Y CA 0.925 59.059 58.100 0.056 0.000 1.465 29 Y CB 1.010 39.502 38.460 0.054 0.000 1.283 29 Y HN 0.222 nan 8.280 nan 0.000 0.563 30 A N 2.989 125.941 122.820 0.219 0.000 1.898 30 A HA 0.435 4.726 4.320 -0.048 0.000 0.214 30 A C 0.939 178.545 177.584 0.037 0.000 1.183 30 A CA 1.332 53.451 52.037 0.137 0.000 0.622 30 A CB -0.262 18.862 19.000 0.207 0.000 0.824 30 A HN 0.781 nan 8.150 nan 0.000 0.444 31 A N -2.375 120.455 122.820 0.017 0.000 2.581 31 A HA 0.612 4.903 4.320 -0.048 0.000 0.290 31 A C -1.553 175.915 177.584 -0.194 0.000 1.119 31 A CA -0.283 51.592 52.037 -0.270 0.000 0.670 31 A CB 0.753 19.207 19.000 -0.910 0.000 1.280 31 A HN 0.552 nan 8.150 nan 0.000 0.425 32 V N 1.108 120.835 119.914 -0.312 0.000 2.577 32 V HA 0.475 4.566 4.120 -0.048 0.000 0.303 32 V C -0.284 175.756 176.094 -0.089 0.000 1.042 32 V CA -0.409 61.781 62.300 -0.184 0.000 0.872 32 V CB 1.592 33.295 31.823 -0.199 0.000 0.998 32 V HN 0.914 nan 8.190 nan 0.000 0.423 33 Q N 3.794 123.666 119.800 0.121 0.000 2.296 33 Q HA 0.610 4.921 4.340 -0.048 0.000 0.257 33 Q C -0.560 175.629 176.000 0.314 0.000 0.942 33 Q CA -0.426 55.557 55.803 0.300 0.000 0.939 33 Q CB 1.757 30.739 28.738 0.408 0.000 1.198 33 Q HN 0.791 nan 8.270 nan 0.000 0.429 34 V N 1.121 121.207 119.914 0.288 0.000 2.966 34 V HA 0.599 4.690 4.120 -0.048 0.000 0.317 34 V C 0.068 176.442 176.094 0.466 0.000 1.070 34 V CA -0.845 61.679 62.300 0.374 0.000 1.008 34 V CB 1.680 33.681 31.823 0.297 0.000 1.070 34 V HN 0.758 nan 8.190 nan 0.000 0.457 35 S N 2.271 118.303 115.700 0.553 0.000 2.603 35 S HA 0.390 4.832 4.470 -0.048 0.000 0.268 35 S C -2.431 172.412 174.600 0.406 0.000 1.317 35 S CA -0.513 57.965 58.200 0.463 0.000 1.012 35 S CB 0.443 63.874 63.200 0.385 0.000 0.926 35 S HN 0.835 nan 8.310 nan 0.000 0.539 36 P HA 0.004 nan 4.420 nan 0.000 0.255 36 P C -1.940 175.554 177.300 0.323 0.000 1.161 36 P CA -0.497 62.695 63.100 0.154 0.000 0.768 36 P CB 0.055 31.698 31.700 -0.094 0.000 0.746 37 P HA -0.026 nan 4.420 nan 0.000 0.261 37 P C -0.244 177.201 177.300 0.241 0.000 1.268 37 P CA 0.397 63.743 63.100 0.411 0.000 0.833 37 P CB 0.264 31.965 31.700 0.002 0.000 1.231 38 N N 0.395 119.230 118.700 0.225 0.000 2.493 38 N HA 0.054 4.765 4.740 -0.048 0.000 0.275 38 N C -0.158 175.447 175.510 0.159 0.000 1.186 38 N CA -0.444 52.696 53.050 0.150 0.000 0.978 38 N CB 1.250 39.786 38.487 0.082 0.000 1.184 38 N HN -0.042 nan 8.380 nan 0.000 0.487 39 E N 0.072 120.302 120.200 0.050 0.000 2.502 39 E HA -0.099 4.222 4.350 -0.048 0.000 0.261 39 E C -0.673 175.924 176.600 -0.005 0.000 0.974 39 E CA 0.452 56.827 56.400 -0.041 0.000 0.936 39 E CB 0.176 29.841 29.700 -0.059 0.000 0.926 39 E HN 0.805 nan 8.360 nan 0.000 0.459 40 H N 1.518 120.594 119.070 0.009 0.000 2.943 40 H HA 0.421 4.949 4.556 -0.047 0.000 0.323 40 H C -0.021 175.321 175.328 0.023 0.000 1.296 40 H CA -0.955 55.092 56.048 -0.003 0.000 1.155 40 H CB 0.152 29.928 29.762 0.024 0.000 1.882 40 H HN 0.457 nan 8.280 nan 0.000 0.553 41 I N -0.294 120.406 120.570 0.216 0.000 3.004 41 I HA 0.319 4.461 4.170 -0.048 0.000 0.287 41 I C 0.255 176.513 176.117 0.236 0.000 1.144 41 I CA -0.523 60.912 61.300 0.225 0.000 1.353 41 I CB 0.980 39.150 38.000 0.284 0.000 1.417 41 I HN 0.821 nan 8.210 nan 0.000 0.602 42 T N 1.346 116.003 114.554 0.172 0.000 2.828 42 T HA 0.677 4.998 4.350 -0.048 0.000 0.290 42 T C 0.277 175.030 174.700 0.089 0.000 1.019 42 T CA 0.063 62.227 62.100 0.107 0.000 1.031 42 T CB 1.077 69.988 68.868 0.071 0.000 1.001 42 T HN 1.699 nan 8.240 nan 0.000 0.531 43 G N -0.043 108.777 108.800 0.032 0.000 2.402 43 G HA2 0.241 4.172 3.960 -0.048 0.000 0.666 43 G HA3 0.241 4.172 3.960 -0.048 0.000 0.666 43 G C 0.310 175.152 174.900 -0.098 0.000 1.402 43 G CA 0.022 45.098 45.100 -0.039 0.000 0.920 43 G HN 1.411 nan 8.290 nan 0.000 0.651 44 S N -0.532 115.085 115.700 -0.138 0.000 2.501 44 S HA 0.122 4.564 4.470 -0.048 0.000 0.220 44 S C 0.930 175.381 174.600 -0.248 0.000 0.997 44 S CA 0.927 59.038 58.200 -0.150 0.000 0.919 44 S CB 0.022 63.157 63.200 -0.108 0.000 0.778 44 S HN 0.765 nan 8.310 nan 0.000 0.523 45 Q N 1.874 121.395 119.800 -0.465 0.000 2.349 45 Q HA 0.065 4.377 4.340 -0.048 0.000 0.287 45 Q C 1.179 176.760 176.000 -0.697 0.000 1.044 45 Q CA 0.296 55.606 55.803 -0.822 0.000 0.918 45 Q CB 0.134 27.730 28.738 -1.904 0.000 1.242 45 Q HN 0.716 nan 8.270 nan 0.000 0.405 46 W N 3.761 124.844 121.300 -0.361 0.000 2.363 46 W HA -0.162 4.470 4.660 -0.047 0.000 0.296 46 W C 0.690 177.265 176.519 0.094 0.000 1.212 46 W CA 0.838 58.145 57.345 -0.064 0.000 1.260 46 W CB -0.676 28.919 29.460 0.226 0.000 1.131 46 W HN 0.853 nan 8.180 nan 0.000 0.530 47 W N 3.625 124.349 121.300 -0.960 0.000 2.848 47 W HA -0.052 4.579 4.660 -0.048 0.000 0.241 47 W C 1.775 178.210 176.519 -0.140 0.000 1.289 47 W CA 1.352 58.233 57.345 -0.773 0.000 1.396 47 W CB -2.014 26.655 29.460 -1.319 0.000 1.138 47 W HN -0.042 nan 8.180 nan 0.000 0.677 48 T N -0.547 113.980 114.554 -0.044 0.000 2.915 48 T HA -0.159 4.163 4.350 -0.048 0.000 0.269 48 T C 1.794 176.485 174.700 -0.014 0.000 1.071 48 T CA 0.762 62.909 62.100 0.077 0.000 1.132 48 T CB -0.366 68.483 68.868 -0.031 0.000 0.878 48 T HN -0.041 nan 8.240 nan 0.000 0.479 49 R N 0.513 120.916 120.500 -0.162 0.000 2.193 49 R HA -0.004 4.308 4.340 -0.048 0.000 0.229 49 R C 1.002 177.135 176.300 -0.279 0.000 1.110 49 R CA 0.859 56.712 56.100 -0.412 0.000 0.988 49 R CB -0.849 29.281 30.300 -0.283 0.000 0.871 49 R HN 0.599 nan 8.270 nan 0.000 0.458 50 Y N 0.374 120.775 120.300 0.167 0.000 2.493 50 Y HA 0.213 4.735 4.550 -0.047 0.000 0.275 50 Y C 0.410 176.461 175.900 0.252 0.000 1.183 50 Y CA -0.058 58.189 58.100 0.244 0.000 1.258 50 Y CB 0.404 39.053 38.460 0.315 0.000 1.108 50 Y HN -0.088 nan 8.280 nan 0.000 0.521 51 Q N 1.241 121.194 119.800 0.256 0.000 2.700 51 Q HA 0.276 4.588 4.340 -0.048 0.000 0.249 51 Q C -2.696 173.360 176.000 0.093 0.000 1.033 51 Q CA -2.053 53.870 55.803 0.199 0.000 0.804 51 Q CB 1.258 30.116 28.738 0.201 0.000 1.164 51 Q HN 0.080 nan 8.270 nan 0.000 0.500 52 P HA -0.040 nan 4.420 nan 0.000 0.269 52 P C 0.142 177.329 177.300 -0.188 0.000 1.215 52 P CA 0.048 63.119 63.100 -0.049 0.000 0.780 52 P CB 1.159 32.822 31.700 -0.061 0.000 0.898 53 V N -0.416 119.395 119.914 -0.172 0.000 3.251 53 V HA 0.137 4.228 4.120 -0.048 0.000 0.239 53 V C 0.704 176.733 176.094 -0.108 0.000 1.332 53 V CA 1.271 63.497 62.300 -0.123 0.000 1.224 53 V CB 0.556 32.305 31.823 -0.123 0.000 1.004 53 V HN 0.790 nan 8.190 nan 0.000 0.464 54 S N -2.017 113.547 115.700 -0.226 0.000 2.672 54 S HA 0.503 4.944 4.470 -0.048 0.000 0.271 54 S C -1.028 173.322 174.600 -0.416 0.000 1.171 54 S CA -0.375 57.595 58.200 -0.382 0.000 0.817 54 S CB 1.059 64.148 63.200 -0.185 0.000 1.150 54 S HN 0.002 nan 8.310 nan 0.000 0.478 55 Y N 0.994 121.135 120.300 -0.264 0.000 2.625 55 Y HA 0.427 4.948 4.550 -0.047 0.000 0.285 55 Y C 0.534 176.322 175.900 -0.187 0.000 1.168 55 Y CA -1.085 56.760 58.100 -0.425 0.000 1.250 55 Y CB -0.552 37.492 38.460 -0.694 0.000 1.130 55 Y HN 0.579 nan 8.280 nan 0.000 0.526 56 E N 0.711 120.912 120.200 0.001 0.000 2.354 56 E HA 0.177 4.499 4.350 -0.048 0.000 0.269 56 E C -0.118 176.510 176.600 0.047 0.000 1.036 56 E CA -0.344 56.076 56.400 0.033 0.000 0.876 56 E CB 1.168 30.875 29.700 0.012 0.000 1.009 56 E HN 0.238 nan 8.360 nan 0.000 0.416 57 L N 3.276 124.526 121.223 0.045 0.000 2.650 57 L HA 0.030 4.342 4.340 -0.048 0.000 0.239 57 L C 0.117 177.053 176.870 0.109 0.000 1.412 57 L CA 0.166 55.018 54.840 0.019 0.000 1.219 57 L CB -0.679 41.320 42.059 -0.100 0.000 1.534 57 L HN 0.383 nan 8.230 nan 0.000 0.430 58 Q N 1.542 121.403 119.800 0.101 0.000 2.394 58 Q HA 0.411 4.722 4.340 -0.048 0.000 0.261 58 Q C -0.559 175.476 176.000 0.058 0.000 1.023 58 Q CA -0.344 55.514 55.803 0.092 0.000 0.720 58 Q CB 1.547 30.307 28.738 0.038 0.000 1.241 58 Q HN 0.459 nan 8.270 nan 0.000 0.483 59 S N 1.719 117.495 115.700 0.127 0.000 2.840 59 S HA 0.495 4.936 4.470 -0.048 0.000 0.307 59 S C 0.517 175.168 174.600 0.085 0.000 1.180 59 S CA -0.834 57.438 58.200 0.121 0.000 0.846 59 S CB 1.134 64.564 63.200 0.383 0.000 1.233 59 S HN 0.618 nan 8.310 nan 0.000 0.548 60 R N 0.054 120.689 120.500 0.224 0.000 2.127 60 R HA 0.007 4.318 4.340 -0.048 0.000 0.238 60 R C 1.917 178.086 176.300 -0.219 0.000 1.134 60 R CA 1.849 57.968 56.100 0.030 0.000 0.975 60 R CB -1.152 29.195 30.300 0.078 0.000 0.865 60 R HN 0.828 nan 8.270 nan 0.000 0.447 61 G N -1.113 107.407 108.800 -0.467 0.000 2.650 61 G HA2 0.289 4.221 3.960 -0.048 0.000 0.214 61 G HA3 0.289 4.221 3.960 -0.048 0.000 0.214 61 G C 0.345 174.408 174.900 -1.394 0.000 1.136 61 G CA 0.458 44.786 45.100 -1.287 0.000 0.789 61 G HN 0.679 nan 8.290 nan 0.000 0.536 62 G N -0.372 108.096 108.800 -0.553 0.000 2.346 62 G HA2 0.243 4.175 3.960 -0.048 0.000 0.294 62 G HA3 0.243 4.175 3.960 -0.048 0.000 0.294 62 G C -0.839 174.219 174.900 0.262 0.000 1.294 62 G CA -0.288 44.744 45.100 -0.113 0.000 0.962 62 G HN 0.699 nan 8.290 nan 0.000 0.508 63 N N -0.712 118.166 118.700 0.297 0.000 2.448 63 N HA 0.515 5.227 4.740 -0.048 0.000 0.274 63 N C 1.376 177.094 175.510 0.347 0.000 1.239 63 N CA -0.158 53.051 53.050 0.266 0.000 0.982 63 N CB 0.860 39.444 38.487 0.163 0.000 1.199 63 N HN 0.782 nan 8.380 nan 0.000 0.576 64 R N -0.752 119.886 120.500 0.230 0.000 2.083 64 R HA -0.153 4.158 4.340 -0.048 0.000 0.237 64 R C 1.740 178.178 176.300 0.231 0.000 1.137 64 R CA 1.744 57.971 56.100 0.211 0.000 0.951 64 R CB -0.807 29.570 30.300 0.128 0.000 0.851 64 R HN 0.728 nan 8.270 nan 0.000 0.434 65 A N 0.840 123.767 122.820 0.178 0.000 1.883 65 A HA -0.241 4.051 4.320 -0.048 0.000 0.217 65 A C 2.073 179.753 177.584 0.160 0.000 1.186 65 A CA 1.697 53.819 52.037 0.142 0.000 0.624 65 A CB -0.555 18.510 19.000 0.109 0.000 0.822 65 A HN 0.540 nan 8.150 nan 0.000 0.444 66 Q N -2.045 117.892 119.800 0.229 0.000 2.167 66 Q HA -0.117 4.194 4.340 -0.048 0.000 0.202 66 Q C 1.887 178.033 176.000 0.245 0.000 0.970 66 Q CA 1.413 57.376 55.803 0.267 0.000 0.855 66 Q CB -0.285 28.672 28.738 0.365 0.000 0.911 66 Q HN 0.746 nan 8.270 nan 0.000 0.438 67 F N 1.287 121.282 119.950 0.075 0.000 2.102 67 F HA -0.185 4.313 4.527 -0.048 0.000 0.298 67 F C 1.861 177.536 175.800 -0.207 0.000 1.105 67 F CA 1.259 59.051 58.000 -0.347 0.000 1.239 67 F CB -0.066 38.725 39.000 -0.348 0.000 0.991 67 F HN -0.058 nan 8.300 nan 0.000 0.474 68 I N 0.182 120.765 120.570 0.022 0.000 2.179 68 I HA -0.304 3.837 4.170 -0.048 0.000 0.242 68 I C 2.158 178.206 176.117 -0.116 0.000 1.088 68 I CA 1.908 63.183 61.300 -0.042 0.000 1.357 68 I CB -0.662 37.379 38.000 0.068 0.000 1.051 68 I HN 0.156 nan 8.210 nan 0.000 0.409 69 D N 0.913 121.282 120.400 -0.051 0.000 2.133 69 D HA -0.279 4.333 4.640 -0.048 0.000 0.195 69 D C 2.271 178.513 176.300 -0.097 0.000 0.997 69 D CA 1.500 55.474 54.000 -0.043 0.000 0.840 69 D CB -0.077 40.730 40.800 0.012 0.000 0.947 69 D HN 0.246 nan 8.370 nan 0.000 0.452 70 M N -0.404 119.101 119.600 -0.159 0.000 2.117 70 M HA -0.156 4.295 4.480 -0.048 0.000 0.262 70 M C 1.745 177.877 176.300 -0.280 0.000 1.065 70 M CA 1.264 56.444 55.300 -0.201 0.000 1.114 70 M CB -0.004 32.441 32.600 -0.258 0.000 1.361 70 M HN -0.014 nan 8.290 nan 0.000 0.408 71 V N 1.858 121.527 119.914 -0.408 0.000 2.343 71 V HA -0.282 3.809 4.120 -0.048 0.000 0.247 71 V C 2.115 178.096 176.094 -0.187 0.000 1.051 71 V CA 2.001 64.096 62.300 -0.342 0.000 1.036 71 V CB -1.233 30.369 31.823 -0.367 0.000 0.654 71 V HN 0.548 nan 8.190 nan 0.000 0.451 72 N N 0.342 118.958 118.700 -0.140 0.000 2.106 72 N HA -0.119 4.593 4.740 -0.048 0.000 0.188 72 N C 1.978 177.445 175.510 -0.072 0.000 1.029 72 N CA 1.307 54.306 53.050 -0.084 0.000 0.848 72 N CB -0.382 38.071 38.487 -0.057 0.000 1.007 72 N HN 0.457 nan 8.380 nan 0.000 0.423 73 R N 0.372 120.828 120.500 -0.073 0.000 2.081 73 R HA -0.013 4.299 4.340 -0.048 0.000 0.235 73 R C 2.358 178.624 176.300 -0.057 0.000 1.131 73 R CA 1.065 57.132 56.100 -0.054 0.000 0.960 73 R CB -0.624 29.648 30.300 -0.046 0.000 0.856 73 R HN 0.284 nan 8.270 nan 0.000 0.436 74 c N -0.397 118.154 118.600 -0.081 0.000 2.446 74 c HA -0.062 4.480 4.570 -0.048 0.000 0.277 74 c C 3.073 177.122 174.090 -0.068 0.000 1.275 74 c CA 0.955 57.238 56.329 -0.077 0.000 1.727 74 c CB -0.715 41.727 42.510 -0.114 0.000 2.010 74 c HN 0.550 nan 8.230 nan 0.000 0.486 75 S N 0.754 116.407 115.700 -0.078 0.000 2.370 75 S HA -0.155 4.286 4.470 -0.048 0.000 0.226 75 S C 2.020 176.595 174.600 -0.041 0.000 1.033 75 S CA 1.677 59.840 58.200 -0.061 0.000 1.011 75 S CB -0.321 62.841 63.200 -0.063 0.000 0.852 75 S HN 0.614 nan 8.310 nan 0.000 0.457 76 A N 0.737 123.534 122.820 -0.038 0.000 1.972 76 A HA 0.251 4.542 4.320 -0.048 0.000 0.219 76 A C 2.193 179.765 177.584 -0.020 0.000 1.169 76 A CA 1.657 53.678 52.037 -0.026 0.000 0.635 76 A CB -0.926 18.059 19.000 -0.025 0.000 0.810 76 A HN 0.770 nan 8.150 nan 0.000 0.446 77 A N -1.913 120.895 122.820 -0.020 0.000 2.251 77 A HA 0.433 4.725 4.320 -0.048 0.000 0.209 77 A C 1.638 179.218 177.584 -0.007 0.000 1.187 77 A CA 1.081 53.113 52.037 -0.009 0.000 0.823 77 A CB -0.818 18.180 19.000 -0.003 0.000 0.846 77 A HN 1.861 nan 8.150 nan 0.000 0.486 78 G N -1.513 107.277 108.800 -0.016 0.000 2.132 78 G HA2 -0.151 3.780 3.960 -0.048 0.000 0.228 78 G HA3 -0.151 3.780 3.960 -0.048 0.000 0.228 78 G C -0.067 174.825 174.900 -0.014 0.000 1.000 78 G CA 0.119 45.211 45.100 -0.013 0.000 0.693 78 G HN 0.885 nan 8.290 nan 0.000 0.515 79 V N 1.121 121.017 119.914 -0.030 0.000 2.409 79 V HA 0.475 4.567 4.120 -0.048 0.000 0.291 79 V C -0.043 175.993 176.094 -0.097 0.000 1.020 79 V CA -1.147 61.124 62.300 -0.047 0.000 0.848 79 V CB 1.709 33.507 31.823 -0.041 0.000 0.990 79 V HN 0.232 nan 8.190 nan 0.000 0.430 80 D N 3.556 123.879 120.400 -0.129 0.000 2.377 80 D HA 0.448 5.059 4.640 -0.048 0.000 0.245 80 D C -0.296 175.839 176.300 -0.275 0.000 1.196 80 D CA -0.090 53.809 54.000 -0.169 0.000 0.962 80 D CB 1.097 41.819 40.800 -0.129 0.000 1.127 80 D HN 0.158 nan 8.370 nan 0.000 0.471 81 I N 0.919 121.352 120.570 -0.228 0.000 2.498 81 I HA 0.240 4.382 4.170 -0.048 0.000 0.290 81 I C -0.774 175.319 176.117 -0.040 0.000 1.032 81 I CA -0.581 60.588 61.300 -0.218 0.000 1.073 81 I CB 1.072 38.934 38.000 -0.229 0.000 1.251 81 I HN 0.283 nan 8.210 nan 0.000 0.426 82 Y N 4.559 124.795 120.300 -0.107 0.000 2.341 82 Y HA 0.493 5.014 4.550 -0.049 0.000 0.338 82 Y C 0.098 175.970 175.900 -0.046 0.000 0.965 82 Y CA -1.262 56.771 58.100 -0.112 0.000 1.108 82 Y CB 2.653 41.173 38.460 0.100 0.000 1.180 82 Y HN 0.149 nan 8.280 nan 0.000 0.458 83 V N 3.249 123.173 119.914 0.015 0.000 2.439 83 V HA 0.047 4.138 4.120 -0.048 0.000 0.282 83 V C -0.133 176.074 176.094 0.188 0.000 1.039 83 V CA -0.598 61.778 62.300 0.128 0.000 0.913 83 V CB 1.393 33.290 31.823 0.123 0.000 0.983 83 V HN 0.687 nan 8.190 nan 0.000 0.460 84 D N 3.559 124.082 120.400 0.206 0.000 2.338 84 D HA 0.145 4.756 4.640 -0.048 0.000 0.255 84 D C -0.074 176.343 176.300 0.194 0.000 1.237 84 D CA 0.169 54.275 54.000 0.178 0.000 0.883 84 D CB 0.814 41.731 40.800 0.196 0.000 1.087 84 D HN 0.572 nan 8.370 nan 0.000 0.485 85 T N 4.996 119.677 114.554 0.213 0.000 2.767 85 T HA 0.233 4.554 4.350 -0.048 0.000 0.284 85 T C 0.301 175.056 174.700 0.092 0.000 0.973 85 T CA -0.850 61.374 62.100 0.206 0.000 0.996 85 T CB 0.988 70.007 68.868 0.252 0.000 0.927 85 T HN 0.165 nan 8.240 nan 0.000 0.456 86 L N 5.391 126.622 121.223 0.015 0.000 2.375 86 L HA 0.294 4.606 4.340 -0.048 0.000 0.276 86 L C 1.426 178.182 176.870 -0.190 0.000 1.162 86 L CA 0.230 55.008 54.840 -0.103 0.000 0.991 86 L CB -0.657 41.308 42.059 -0.156 0.000 1.315 86 L HN 0.772 nan 8.230 nan 0.000 0.431 87 I N -1.197 119.250 120.570 -0.206 0.000 3.793 87 I HA 0.094 4.235 4.170 -0.048 0.000 0.315 87 I C 1.354 177.352 176.117 -0.198 0.000 1.275 87 I CA 0.461 61.599 61.300 -0.270 0.000 1.214 87 I CB 0.038 37.766 38.000 -0.454 0.000 1.018 87 I HN 0.424 nan 8.210 nan 0.000 0.439 88 N N 0.607 119.205 118.700 -0.171 0.000 2.414 88 N HA 0.030 4.741 4.740 -0.048 0.000 0.177 88 N C 0.379 175.891 175.510 0.004 0.000 1.062 88 N CA 0.231 53.264 53.050 -0.028 0.000 0.890 88 N CB 0.401 39.004 38.487 0.193 0.000 1.070 88 N HN 0.652 nan 8.380 nan 0.000 0.454 89 H N -2.800 116.255 119.070 -0.025 0.000 2.918 89 H HA 0.365 4.892 4.556 -0.048 0.000 0.303 89 H C -1.152 174.145 175.328 -0.052 0.000 1.380 89 H CA -0.881 55.154 56.048 -0.022 0.000 1.134 89 H CB 0.496 30.250 29.762 -0.014 0.000 1.842 89 H HN -0.192 nan 8.280 nan 0.000 0.533 90 M N 0.439 120.080 119.600 0.068 0.000 2.755 90 M HA 0.576 5.027 4.480 -0.048 0.000 0.298 90 M C 0.442 176.728 176.300 -0.024 0.000 1.251 90 M CA -0.607 54.576 55.300 -0.195 0.000 0.817 90 M CB 1.900 34.051 32.600 -0.749 0.000 1.760 90 M HN 0.862 nan 8.290 nan 0.000 0.473 91 A N 0.930 123.718 122.820 -0.053 0.000 2.492 91 A HA 0.543 4.834 4.320 -0.048 0.000 0.236 91 A C 0.193 177.905 177.584 0.213 0.000 1.078 91 A CA 0.222 52.306 52.037 0.078 0.000 0.773 91 A CB -0.196 18.716 19.000 -0.146 0.000 1.023 91 A HN 0.897 nan 8.150 nan 0.000 0.504 92 A N 0.263 123.194 122.820 0.184 0.000 2.269 92 A HA 0.763 5.055 4.320 -0.048 0.000 0.319 92 A C 1.271 179.012 177.584 0.262 0.000 1.110 92 A CA 0.460 52.591 52.037 0.156 0.000 0.847 92 A CB -0.133 18.897 19.000 0.051 0.000 1.161 92 A HN 2.888 nan 8.150 nan 0.000 0.497 93 G N 0.001 108.890 108.800 0.148 0.000 2.582 93 G HA2 0.101 4.032 3.960 -0.048 0.000 0.288 93 G HA3 0.101 4.032 3.960 -0.048 0.000 0.288 93 G C 0.346 175.292 174.900 0.077 0.000 1.247 93 G CA 1.088 46.246 45.100 0.097 0.000 0.972 93 G HN 2.562 nan 8.290 nan 0.000 0.557 94 S N -1.666 113.942 115.700 -0.153 0.000 2.638 94 S HA 1.031 5.472 4.470 -0.048 0.000 0.274 94 S C 0.194 174.210 174.600 -0.973 0.000 1.157 94 S CA 0.533 58.274 58.200 -0.765 0.000 0.826 94 S CB 1.730 64.642 63.200 -0.480 0.000 1.139 94 S HN 2.915 nan 8.310 nan 0.000 0.474 95 G N 0.031 107.965 108.800 -1.443 0.000 2.373 95 G HA2 0.418 4.349 3.960 -0.048 0.000 0.250 95 G HA3 0.418 4.349 3.960 -0.048 0.000 0.250 95 G C -1.396 173.237 174.900 -0.445 0.000 1.304 95 G CA -0.146 44.547 45.100 -0.678 0.000 0.948 95 G HN 1.051 nan 8.290 nan 0.000 0.474 96 T N 0.159 114.723 114.554 0.017 0.000 2.863 96 T HA 0.692 5.014 4.350 -0.048 0.000 0.285 96 T C 0.601 175.468 174.700 0.277 0.000 1.009 96 T CA 0.355 62.547 62.100 0.152 0.000 0.989 96 T CB 1.529 70.427 68.868 0.051 0.000 1.004 96 T HN 1.240 nan 8.240 nan 0.000 0.455 97 G N 0.533 109.474 108.800 0.235 0.000 2.547 97 G HA2 0.401 4.333 3.960 -0.048 0.000 0.291 97 G HA3 0.401 4.333 3.960 -0.048 0.000 0.291 97 G C 1.151 176.051 174.900 0.000 0.000 1.211 97 G CA -0.381 44.784 45.100 0.108 0.000 0.950 97 G HN 0.778 nan 8.290 nan 0.000 0.504 98 T N -2.906 111.572 114.554 -0.126 0.000 3.155 98 T HA 0.184 4.505 4.350 -0.048 0.000 0.264 98 T C 1.481 176.134 174.700 -0.078 0.000 1.160 98 T CA 1.174 63.179 62.100 -0.158 0.000 1.075 98 T CB 0.123 68.767 68.868 -0.374 0.000 0.921 98 T HN 0.708 nan 8.240 nan 0.000 0.533 99 A N -0.119 122.676 122.820 -0.042 0.000 2.508 99 A HA 0.726 5.018 4.320 -0.048 0.000 0.257 99 A C 1.781 179.369 177.584 0.007 0.000 1.226 99 A CA 0.233 52.263 52.037 -0.011 0.000 0.947 99 A CB -0.263 18.733 19.000 -0.007 0.000 1.079 99 A HN 1.089 nan 8.150 nan 0.000 0.531 100 G N -0.164 108.645 108.800 0.015 0.000 2.175 100 G HA2 -0.230 3.702 3.960 -0.048 0.000 0.244 100 G HA3 -0.230 3.702 3.960 -0.048 0.000 0.244 100 G C -0.041 174.883 174.900 0.041 0.000 0.982 100 G CA 0.039 45.154 45.100 0.025 0.000 0.641 100 G HN 0.447 nan 8.290 nan 0.000 0.527 101 N N 1.257 119.993 118.700 0.060 0.000 2.530 101 N HA 0.469 5.180 4.740 -0.048 0.000 0.273 101 N C 0.599 176.195 175.510 0.144 0.000 1.173 101 N CA 0.814 53.915 53.050 0.085 0.000 0.967 101 N CB 1.349 39.889 38.487 0.087 0.000 1.109 101 N HN 0.668 nan 8.380 nan 0.000 0.453 102 S N 0.808 116.572 115.700 0.107 0.000 2.654 102 S HA 0.820 5.261 4.470 -0.048 0.000 0.283 102 S C -0.449 174.230 174.600 0.130 0.000 1.180 102 S CA -0.725 57.514 58.200 0.066 0.000 1.021 102 S CB 0.814 63.995 63.200 -0.031 0.000 1.018 102 S HN 0.509 nan 8.310 nan 0.000 0.532 103 F N -2.249 117.623 119.950 -0.129 0.000 2.693 103 F HA 0.903 5.402 4.527 -0.047 0.000 0.309 103 F C -0.402 175.207 175.800 -0.318 0.000 1.129 103 F CA -0.373 57.441 58.000 -0.310 0.000 0.948 103 F CB 1.254 40.008 39.000 -0.410 0.000 1.315 103 F HN 1.078 nan 8.300 nan 0.000 0.447 104 G N 0.702 109.278 108.800 -0.373 0.000 2.384 104 G HA2 0.341 4.272 3.960 -0.048 0.000 0.300 104 G HA3 0.341 4.272 3.960 -0.048 0.000 0.300 104 G C -1.363 173.404 174.900 -0.222 0.000 1.582 104 G CA -0.538 44.370 45.100 -0.319 0.000 0.875 104 G HN 1.328 nan 8.290 nan 0.000 0.628 105 N N 0.465 119.073 118.700 -0.153 0.000 2.725 105 N HA -0.202 4.510 4.740 -0.048 0.000 0.251 105 N C 0.540 175.995 175.510 -0.093 0.000 1.031 105 N CA 0.793 53.783 53.050 -0.099 0.000 0.720 105 N CB -0.522 37.920 38.487 -0.075 0.000 0.930 105 N HN 0.918 nan 8.380 nan 0.000 0.543 106 K N -1.601 118.715 120.400 -0.141 0.000 3.016 106 K HA -0.230 4.061 4.320 -0.048 0.000 0.262 106 K C -0.532 176.119 176.600 0.084 0.000 1.043 106 K CA 0.945 57.174 56.287 -0.096 0.000 0.761 106 K CB -1.002 31.436 32.500 -0.102 0.000 1.230 106 K HN 0.395 nan 8.250 nan 0.000 0.485 107 S N 0.287 115.873 115.700 -0.190 0.000 2.498 107 S HA 0.728 5.169 4.470 -0.048 0.000 0.317 107 S C -0.747 173.690 174.600 -0.271 0.000 1.090 107 S CA -0.795 57.382 58.200 -0.039 0.000 1.089 107 S CB 0.536 63.709 63.200 -0.044 0.000 0.997 107 S HN 0.236 nan 8.310 nan 0.000 0.470 108 F N 3.524 123.616 119.950 0.236 0.000 2.631 108 F HA 0.485 4.984 4.527 -0.047 0.000 0.328 108 F C -1.636 174.217 175.800 0.087 0.000 1.067 108 F CA -2.102 56.011 58.000 0.188 0.000 0.969 108 F CB 1.104 40.238 39.000 0.223 0.000 1.332 108 F HN 0.319 nan 8.300 nan 0.000 0.490 109 P HA -0.110 nan 4.420 nan 0.000 0.219 109 P C 0.881 178.182 177.300 0.002 0.000 1.146 109 P CA 1.654 64.798 63.100 0.073 0.000 0.808 109 P CB 0.086 31.803 31.700 0.029 0.000 0.779 110 I N -8.940 111.587 120.570 -0.072 0.000 4.338 110 I HA 0.329 4.471 4.170 -0.048 0.000 0.329 110 I C -0.517 175.424 176.117 -0.293 0.000 1.378 110 I CA -0.481 60.667 61.300 -0.254 0.000 1.170 110 I CB 0.423 38.088 38.000 -0.559 0.000 1.206 110 I HN -0.280 nan 8.210 nan 0.000 0.432 111 Y N 1.417 121.829 120.300 0.187 0.000 2.524 111 Y HA 0.661 5.183 4.550 -0.048 0.000 0.347 111 Y C 0.189 176.271 175.900 0.303 0.000 1.005 111 Y CA -1.269 56.950 58.100 0.198 0.000 1.025 111 Y CB 2.060 40.574 38.460 0.091 0.000 1.275 111 Y HN 0.140 nan 8.280 nan 0.000 0.460 112 S N 0.688 116.618 115.700 0.383 0.000 2.726 112 S HA 0.568 5.010 4.470 -0.048 0.000 0.308 112 S C -2.531 172.317 174.600 0.414 0.000 1.115 112 S CA -1.808 56.576 58.200 0.306 0.000 0.965 112 S CB 2.507 65.784 63.200 0.128 0.000 1.145 112 S HN 0.300 nan 8.310 nan 0.000 0.532 113 P HA -0.056 nan 4.420 nan 0.000 0.218 113 P C 0.957 178.441 177.300 0.306 0.000 1.148 113 P CA 1.170 64.487 63.100 0.363 0.000 0.822 113 P CB -0.010 31.800 31.700 0.183 0.000 0.784 114 Q N -0.914 118.991 119.800 0.175 0.000 2.436 114 Q HA -0.072 4.240 4.340 -0.048 0.000 0.209 114 Q C 1.151 177.182 176.000 0.052 0.000 0.965 114 Q CA 0.989 56.855 55.803 0.104 0.000 0.910 114 Q CB -0.749 28.022 28.738 0.055 0.000 0.980 114 Q HN 0.312 nan 8.270 nan 0.000 0.491 115 D N -0.870 119.525 120.400 -0.009 0.000 2.340 115 D HA 0.042 4.654 4.640 -0.048 0.000 0.220 115 D C -0.498 175.474 176.300 -0.546 0.000 1.039 115 D CA 0.319 54.191 54.000 -0.214 0.000 0.866 115 D CB 0.238 40.942 40.800 -0.160 0.000 0.913 115 D HN 0.122 nan 8.370 nan 0.000 0.523 116 F N -0.298 119.630 119.950 -0.037 0.000 2.556 116 F HA 0.316 4.814 4.527 -0.048 0.000 0.327 116 F C 0.962 176.761 175.800 -0.001 0.000 1.059 116 F CA -0.957 56.988 58.000 -0.092 0.000 0.953 116 F CB 0.963 39.950 39.000 -0.021 0.000 1.227 116 F HN -0.214 nan 8.300 nan 0.000 0.478 117 H N -0.025 119.161 119.070 0.193 0.000 2.629 117 H HA 0.105 4.632 4.556 -0.048 0.000 0.357 117 H C -0.152 175.245 175.328 0.115 0.000 1.121 117 H CA -0.625 55.486 56.048 0.104 0.000 1.406 117 H CB 0.791 30.580 29.762 0.045 0.000 1.456 117 H HN 0.542 nan 8.280 nan 0.000 0.579 118 E N 1.598 121.929 120.200 0.218 0.000 2.452 118 E HA -0.050 4.271 4.350 -0.048 0.000 0.261 118 E C -0.460 176.208 176.600 0.113 0.000 0.987 118 E CA -0.275 56.209 56.400 0.141 0.000 0.926 118 E CB 0.539 30.305 29.700 0.109 0.000 0.934 118 E HN 0.505 nan 8.360 nan 0.000 0.452 119 S N 2.804 118.551 115.700 0.079 0.000 2.537 119 S HA 0.134 4.575 4.470 -0.048 0.000 0.286 119 S C -0.378 174.242 174.600 0.034 0.000 1.299 119 S CA -0.291 57.936 58.200 0.046 0.000 1.067 119 S CB -0.385 62.826 63.200 0.019 0.000 0.864 119 S HN 0.607 nan 8.310 nan 0.000 0.494 120 c N 1.339 119.952 118.600 0.021 0.000 3.284 120 c HA 0.681 5.223 4.570 -0.048 0.000 0.338 120 c C -0.352 173.732 174.090 -0.009 0.000 1.237 120 c CA -1.135 55.201 56.329 0.012 0.000 1.276 120 c CB 0.809 43.335 42.510 0.027 0.000 1.601 120 c HN 0.596 nan 8.230 nan 0.000 0.494 121 T N 2.116 116.661 114.554 -0.015 0.000 2.799 121 T HA 0.513 4.834 4.350 -0.048 0.000 0.286 121 T C 0.115 174.790 174.700 -0.042 0.000 0.973 121 T CA -0.055 62.026 62.100 -0.031 0.000 1.035 121 T CB 0.570 69.423 68.868 -0.025 0.000 0.932 121 T HN 0.595 nan 8.240 nan 0.000 0.469 122 I N 4.186 124.717 120.570 -0.064 0.000 2.452 122 I HA 0.142 4.283 4.170 -0.048 0.000 0.287 122 I C 0.532 176.603 176.117 -0.076 0.000 1.079 122 I CA -0.171 61.066 61.300 -0.105 0.000 1.387 122 I CB 0.254 38.169 38.000 -0.142 0.000 1.404 122 I HN 0.620 nan 8.210 nan 0.000 0.522 123 N N 4.379 123.031 118.700 -0.081 0.000 2.466 123 N HA 0.154 4.866 4.740 -0.048 0.000 0.294 123 N C 0.788 176.302 175.510 0.007 0.000 1.129 123 N CA -0.661 52.378 53.050 -0.018 0.000 0.931 123 N CB 0.908 39.391 38.487 -0.007 0.000 1.193 123 N HN 0.465 nan 8.380 nan 0.000 0.500 124 N N 0.785 119.553 118.700 0.113 0.000 2.049 124 N HA -0.260 4.451 4.740 -0.048 0.000 0.198 124 N C 1.359 176.993 175.510 0.206 0.000 1.030 124 N CA 2.227 55.419 53.050 0.237 0.000 0.870 124 N CB -0.100 38.480 38.487 0.155 0.000 1.045 124 N HN 0.606 nan 8.380 nan 0.000 0.434 125 S N -1.007 114.751 115.700 0.097 0.000 2.442 125 S HA -0.103 4.339 4.470 -0.048 0.000 0.236 125 S C 1.349 175.975 174.600 0.043 0.000 1.007 125 S CA 1.132 59.376 58.200 0.073 0.000 0.965 125 S CB -0.310 62.917 63.200 0.044 0.000 0.773 125 S HN 0.279 nan 8.310 nan 0.000 0.504 126 D N 1.142 121.525 120.400 -0.028 0.000 2.144 126 D HA -0.071 4.541 4.640 -0.048 0.000 0.199 126 D C 1.481 177.711 176.300 -0.116 0.000 0.984 126 D CA 1.141 55.078 54.000 -0.105 0.000 0.834 126 D CB -0.533 40.142 40.800 -0.209 0.000 0.955 126 D HN 0.593 nan 8.370 nan 0.000 0.465 127 Y N 0.707 121.027 120.300 0.033 0.000 2.256 127 Y HA -0.115 4.407 4.550 -0.047 0.000 0.288 127 Y C 2.598 178.510 175.900 0.019 0.000 1.155 127 Y CA 1.290 59.402 58.100 0.021 0.000 1.203 127 Y CB -0.301 38.168 38.460 0.015 0.000 0.980 127 Y HN 0.026 nan 8.280 nan 0.000 0.530 128 G N -0.488 108.407 108.800 0.158 0.000 2.492 128 G HA2 -0.152 3.780 3.960 -0.048 0.000 0.214 128 G HA3 -0.152 3.780 3.960 -0.048 0.000 0.214 128 G C 0.934 175.873 174.900 0.065 0.000 1.147 128 G CA 0.715 45.876 45.100 0.101 0.000 0.809 128 G HN 0.615 nan 8.290 nan 0.000 0.533 129 N N -1.554 117.175 118.700 0.048 0.000 2.184 129 N HA 0.111 4.822 4.740 -0.048 0.000 0.234 129 N C -1.151 174.376 175.510 0.029 0.000 1.282 129 N CA -0.230 52.841 53.050 0.035 0.000 0.877 129 N CB 1.042 39.547 38.487 0.029 0.000 1.184 129 N HN -0.059 nan 8.380 nan 0.000 0.510 130 D N 1.537 121.952 120.400 0.024 0.000 2.364 130 D HA 0.114 4.725 4.640 -0.048 0.000 0.251 130 D C 0.693 177.010 176.300 0.029 0.000 1.282 130 D CA -0.399 53.620 54.000 0.031 0.000 0.927 130 D CB 1.370 42.185 40.800 0.025 0.000 1.267 130 D HN 0.156 nan 8.370 nan 0.000 0.531 131 R N 2.526 123.057 120.500 0.051 0.000 2.083 131 R HA -0.236 4.076 4.340 -0.048 0.000 0.237 131 R C 1.388 177.715 176.300 0.044 0.000 1.137 131 R CA 1.316 57.443 56.100 0.046 0.000 0.951 131 R CB -0.309 30.027 30.300 0.059 0.000 0.851 131 R HN 0.449 nan 8.270 nan 0.000 0.434 132 Y N 1.316 121.601 120.300 -0.026 0.000 2.081 132 Y HA -0.248 4.273 4.550 -0.048 0.000 0.280 132 Y C 2.315 178.186 175.900 -0.048 0.000 1.163 132 Y CA 2.263 60.340 58.100 -0.039 0.000 1.135 132 Y CB -0.146 38.288 38.460 -0.043 0.000 0.970 132 Y HN 0.046 nan 8.280 nan 0.000 0.498 133 R N -0.884 119.629 120.500 0.022 0.000 2.115 133 R HA -0.119 4.193 4.340 -0.048 0.000 0.230 133 R C 2.177 178.400 176.300 -0.127 0.000 1.111 133 R CA 1.323 57.383 56.100 -0.067 0.000 0.976 133 R CB -0.534 29.768 30.300 0.003 0.000 0.870 133 R HN 0.278 nan 8.270 nan 0.000 0.445 134 V N 1.196 121.039 119.914 -0.118 0.000 2.427 134 V HA -0.232 3.859 4.120 -0.048 0.000 0.248 134 V C 1.842 177.965 176.094 0.048 0.000 1.051 134 V CA 1.772 64.015 62.300 -0.095 0.000 1.048 134 V CB -0.273 31.470 31.823 -0.132 0.000 0.666 134 V HN 0.400 nan 8.190 nan 0.000 0.456 135 Q N -0.960 118.816 119.800 -0.039 0.000 2.319 135 Q HA 0.140 4.452 4.340 -0.048 0.000 0.202 135 Q C 1.228 177.186 176.000 -0.069 0.000 0.896 135 Q CA 0.194 56.002 55.803 0.008 0.000 0.942 135 Q CB 0.250 28.990 28.738 0.004 0.000 1.083 135 Q HN 0.612 nan 8.270 nan 0.000 0.510 136 N N -0.791 117.746 118.700 -0.272 0.000 2.297 136 N HA 0.096 4.808 4.740 -0.048 0.000 0.208 136 N C 0.022 175.445 175.510 -0.145 0.000 1.176 136 N CA 0.105 52.902 53.050 -0.422 0.000 0.882 136 N CB 0.955 38.798 38.487 -1.074 0.000 1.134 136 N HN 0.070 nan 8.380 nan 0.000 0.489 137 c N 1.849 120.386 118.600 -0.106 0.000 2.347 137 c HA 0.327 4.869 4.570 -0.048 0.000 0.366 137 c C 0.666 174.743 174.090 -0.021 0.000 1.241 137 c CA -0.831 55.474 56.329 -0.040 0.000 2.360 137 c CB 1.064 43.543 42.510 -0.052 0.000 2.290 137 c HN 0.284 nan 8.230 nan 0.000 0.587 138 E N 0.817 120.997 120.200 -0.034 0.000 2.338 138 E HA 0.276 4.597 4.350 -0.048 0.000 0.272 138 E C -0.803 175.713 176.600 -0.140 0.000 1.029 138 E CA -0.338 56.018 56.400 -0.073 0.000 0.872 138 E CB 0.541 30.202 29.700 -0.065 0.000 1.015 138 E HN 0.377 nan 8.360 nan 0.000 0.417 139 L N 4.868 125.950 121.223 -0.235 0.000 2.278 139 L HA 0.064 4.375 4.340 -0.048 0.000 0.287 139 L C 0.092 176.799 176.870 -0.271 0.000 1.072 139 L CA -0.345 54.303 54.840 -0.320 0.000 0.819 139 L CB 0.818 42.550 42.059 -0.545 0.000 1.176 139 L HN 0.523 nan 8.230 nan 0.000 0.435 140 V N 3.210 123.010 119.914 -0.189 0.000 5.479 140 V HA -0.196 3.895 4.120 -0.048 0.000 0.289 140 V C 1.096 177.085 176.094 -0.175 0.000 0.595 140 V CA 0.998 63.190 62.300 -0.180 0.000 0.649 140 V CB -2.715 28.969 31.823 -0.233 0.000 0.390 140 V HN 2.139 nan 8.190 nan 0.000 0.974 141 G N -0.222 108.497 108.800 -0.136 0.000 2.175 141 G HA2 -0.281 3.651 3.960 -0.048 0.000 0.265 141 G HA3 -0.281 3.651 3.960 -0.048 0.000 0.265 141 G C 0.088 174.925 174.900 -0.106 0.000 0.979 141 G CA 0.431 45.468 45.100 -0.105 0.000 0.663 141 G HN 1.507 nan 8.290 nan 0.000 0.533 142 L N 0.792 121.921 121.223 -0.158 0.000 2.367 142 L HA 0.559 4.870 4.340 -0.048 0.000 0.275 142 L C 1.346 178.168 176.870 -0.081 0.000 1.129 142 L CA -0.235 54.523 54.840 -0.138 0.000 0.839 142 L CB 1.085 42.941 42.059 -0.338 0.000 1.133 142 L HN 0.310 nan 8.230 nan 0.000 0.453 143 A N 2.511 125.282 122.820 -0.083 0.000 2.540 143 A HA -0.054 4.237 4.320 -0.048 0.000 0.264 143 A C 0.056 177.665 177.584 0.041 0.000 1.080 143 A CA -0.072 51.838 52.037 -0.211 0.000 0.776 143 A CB -0.449 18.122 19.000 -0.715 0.000 1.011 143 A HN 0.760 nan 8.150 nan 0.000 0.514 144 D N 3.009 123.482 120.400 0.122 0.000 2.352 144 D HA 0.354 4.966 4.640 -0.048 0.000 0.245 144 D C 0.203 176.599 176.300 0.160 0.000 1.224 144 D CA 0.014 54.119 54.000 0.174 0.000 0.879 144 D CB 0.096 40.995 40.800 0.165 0.000 1.057 144 D HN 0.503 nan 8.370 nan 0.000 0.491 145 L N 2.820 124.060 121.223 0.028 0.000 2.506 145 L HA 0.028 4.339 4.340 -0.048 0.000 0.281 145 L C 0.769 177.241 176.870 -0.662 0.000 1.228 145 L CA 0.151 54.751 54.840 -0.401 0.000 0.850 145 L CB 0.395 42.155 42.059 -0.500 0.000 1.110 145 L HN 0.455 nan 8.230 nan 0.000 0.496 146 D N 1.027 121.011 120.400 -0.693 0.000 2.517 146 D HA 0.009 4.621 4.640 -0.048 0.000 0.220 146 D C 1.242 177.361 176.300 -0.301 0.000 1.158 146 D CA -0.246 53.359 54.000 -0.658 0.000 0.992 146 D CB 0.493 41.135 40.800 -0.263 0.000 1.058 146 D HN 0.569 nan 8.370 nan 0.000 0.516 147 T N -0.177 114.231 114.554 -0.242 0.000 3.139 147 T HA -0.015 4.306 4.350 -0.048 0.000 0.267 147 T C 1.502 176.180 174.700 -0.037 0.000 1.164 147 T CA 0.571 62.601 62.100 -0.118 0.000 1.075 147 T CB 0.077 68.900 68.868 -0.077 0.000 0.904 147 T HN 0.261 nan 8.240 nan 0.000 0.540 148 A N 1.081 123.909 122.820 0.013 0.000 2.147 148 A HA 0.411 4.703 4.320 -0.048 0.000 0.211 148 A C 1.465 179.063 177.584 0.025 0.000 1.160 148 A CA 0.081 52.142 52.037 0.039 0.000 0.781 148 A CB -0.190 18.862 19.000 0.087 0.000 0.842 148 A HN 0.500 nan 8.150 nan 0.000 0.475 149 S N 0.210 115.915 115.700 0.009 0.000 2.549 149 S HA 0.042 4.483 4.470 -0.048 0.000 0.283 149 S C 1.020 175.637 174.600 0.029 0.000 1.320 149 S CA 0.045 58.263 58.200 0.029 0.000 1.058 149 S CB 0.387 63.606 63.200 0.033 0.000 0.882 149 S HN 0.477 nan 8.310 nan 0.000 0.498 150 N N 3.229 121.960 118.700 0.051 0.000 2.244 150 N HA -0.142 4.570 4.740 -0.048 0.000 0.183 150 N C 1.391 176.930 175.510 0.048 0.000 1.016 150 N CA 1.692 54.765 53.050 0.038 0.000 0.866 150 N CB -0.456 38.059 38.487 0.046 0.000 0.980 150 N HN 0.819 nan 8.380 nan 0.000 0.430 151 Y N 0.447 120.745 120.300 -0.003 0.000 2.145 151 Y HA -0.125 4.396 4.550 -0.047 0.000 0.286 151 Y C 2.063 177.981 175.900 0.031 0.000 1.145 151 Y CA 1.464 59.569 58.100 0.008 0.000 1.148 151 Y CB -0.612 37.855 38.460 0.011 0.000 0.981 151 Y HN -0.072 nan 8.280 nan 0.000 0.507 152 V N 0.898 120.769 119.914 -0.072 0.000 2.255 152 V HA -0.381 3.710 4.120 -0.048 0.000 0.247 152 V C 2.332 178.335 176.094 -0.150 0.000 1.051 152 V CA 2.410 64.648 62.300 -0.103 0.000 1.018 152 V CB -0.917 30.842 31.823 -0.106 0.000 0.641 152 V HN 0.459 nan 8.190 nan 0.000 0.445 153 Q N -0.130 119.598 119.800 -0.120 0.000 2.077 153 Q HA -0.238 4.073 4.340 -0.048 0.000 0.206 153 Q C 2.284 178.202 176.000 -0.138 0.000 0.989 153 Q CA 1.863 57.595 55.803 -0.117 0.000 0.853 153 Q CB -0.297 28.395 28.738 -0.076 0.000 0.907 153 Q HN 0.629 nan 8.270 nan 0.000 0.418 154 N N -0.365 118.244 118.700 -0.152 0.000 2.120 154 N HA -0.112 4.600 4.740 -0.048 0.000 0.188 154 N C 1.784 177.181 175.510 -0.190 0.000 1.024 154 N CA 1.698 54.658 53.050 -0.150 0.000 0.852 154 N CB -0.448 37.963 38.487 -0.127 0.000 1.003 154 N HN 0.228 nan 8.380 nan 0.000 0.424 155 T N 1.812 116.183 114.554 -0.305 0.000 2.708 155 T HA 0.017 4.338 4.350 -0.048 0.000 0.266 155 T C 2.147 176.796 174.700 -0.085 0.000 1.037 155 T CA 0.720 62.675 62.100 -0.242 0.000 1.146 155 T CB -0.178 68.439 68.868 -0.418 0.000 0.865 155 T HN 0.172 nan 8.240 nan 0.000 0.435 156 I N 1.329 121.836 120.570 -0.104 0.000 2.226 156 I HA -0.161 3.980 4.170 -0.048 0.000 0.245 156 I C 2.940 178.944 176.117 -0.189 0.000 1.100 156 I CA 1.035 62.213 61.300 -0.203 0.000 1.374 156 I CB -0.495 37.374 38.000 -0.218 0.000 1.057 156 I HN 0.200 nan 8.210 nan 0.000 0.413 157 A N 0.870 123.591 122.820 -0.166 0.000 1.877 157 A HA -0.177 4.114 4.320 -0.048 0.000 0.216 157 A C 2.569 180.073 177.584 -0.133 0.000 1.186 157 A CA 1.864 53.806 52.037 -0.159 0.000 0.620 157 A CB -0.907 18.019 19.000 -0.122 0.000 0.822 157 A HN 0.422 nan 8.150 nan 0.000 0.443 158 A N -1.529 121.238 122.820 -0.089 0.000 1.940 158 A HA -0.182 4.109 4.320 -0.048 0.000 0.219 158 A C 2.130 179.702 177.584 -0.019 0.000 1.176 158 A CA 1.693 53.701 52.037 -0.048 0.000 0.631 158 A CB -0.846 18.137 19.000 -0.027 0.000 0.814 158 A HN 0.794 nan 8.150 nan 0.000 0.446 159 Y N 0.244 120.425 120.300 -0.198 0.000 2.114 159 Y HA -0.198 4.323 4.550 -0.048 0.000 0.284 159 Y C 2.107 177.879 175.900 -0.214 0.000 1.143 159 Y CA 1.867 59.827 58.100 -0.234 0.000 1.135 159 Y CB -0.176 37.978 38.460 -0.510 0.000 0.980 159 Y HN 0.263 nan 8.280 nan 0.000 0.499 160 I N 0.672 120.982 120.570 -0.433 0.000 2.179 160 I HA -0.352 3.790 4.170 -0.048 0.000 0.242 160 I C 1.860 177.735 176.117 -0.403 0.000 1.088 160 I CA 1.361 62.247 61.300 -0.691 0.000 1.357 160 I CB -0.566 36.970 38.000 -0.774 0.000 1.051 160 I HN 0.352 nan 8.210 nan 0.000 0.409 161 N N 0.548 119.108 118.700 -0.233 0.000 2.244 161 N HA -0.214 4.497 4.740 -0.048 0.000 0.183 161 N C 1.567 177.049 175.510 -0.046 0.000 1.016 161 N CA 1.269 54.255 53.050 -0.107 0.000 0.866 161 N CB -0.445 37.996 38.487 -0.077 0.000 0.980 161 N HN 0.438 nan 8.380 nan 0.000 0.430 162 D N 0.788 121.153 120.400 -0.057 0.000 2.117 162 D HA -0.074 4.538 4.640 -0.048 0.000 0.198 162 D C 2.013 178.317 176.300 0.005 0.000 0.982 162 D CA 0.488 54.481 54.000 -0.012 0.000 0.828 162 D CB 0.219 41.025 40.800 0.010 0.000 0.967 162 D HN 0.186 nan 8.370 nan 0.000 0.464 163 L N 0.517 121.720 121.223 -0.032 0.000 2.083 163 L HA -0.179 4.132 4.340 -0.048 0.000 0.209 163 L C 2.757 179.722 176.870 0.158 0.000 1.083 163 L CA 0.943 55.823 54.840 0.067 0.000 0.752 163 L CB -0.324 41.787 42.059 0.087 0.000 0.899 163 L HN 0.067 nan 8.230 nan 0.000 0.433 164 Q N -0.413 119.507 119.800 0.199 0.000 2.119 164 Q HA -0.173 4.139 4.340 -0.048 0.000 0.201 164 Q C 2.436 178.485 176.000 0.082 0.000 0.972 164 Q CA 1.448 57.356 55.803 0.175 0.000 0.847 164 Q CB -0.217 28.622 28.738 0.168 0.000 0.903 164 Q HN 0.563 nan 8.270 nan 0.000 0.433 165 A N 0.990 123.845 122.820 0.059 0.000 1.972 165 A HA -0.145 4.146 4.320 -0.048 0.000 0.219 165 A C 1.967 179.575 177.584 0.040 0.000 1.169 165 A CA 1.004 53.064 52.037 0.039 0.000 0.635 165 A CB -0.510 18.508 19.000 0.030 0.000 0.810 165 A HN 0.299 nan 8.150 nan 0.000 0.446 166 I N -1.710 118.894 120.570 0.057 0.000 2.676 166 I HA 0.007 4.148 4.170 -0.048 0.000 0.259 166 I C 1.801 177.933 176.117 0.025 0.000 1.194 166 I CA 1.067 62.402 61.300 0.059 0.000 1.473 166 I CB 0.003 38.075 38.000 0.119 0.000 1.096 166 I HN 0.516 nan 8.210 nan 0.000 0.443 167 G N 0.112 108.925 108.800 0.022 0.000 2.318 167 G HA2 -0.170 3.762 3.960 -0.048 0.000 0.172 167 G HA3 -0.170 3.762 3.960 -0.048 0.000 0.172 167 G C 0.247 175.124 174.900 -0.038 0.000 1.002 167 G CA -0.385 44.706 45.100 -0.014 0.000 0.697 167 G HN 0.029 nan 8.290 nan 0.000 0.483 168 V N 2.369 122.268 119.914 -0.026 0.000 2.540 168 V HA 0.196 4.287 4.120 -0.048 0.000 0.297 168 V C 1.331 177.338 176.094 -0.145 0.000 1.024 168 V CA 0.624 62.851 62.300 -0.123 0.000 1.105 168 V CB 1.315 33.041 31.823 -0.163 0.000 0.938 168 V HN 0.226 nan 8.190 nan 0.000 0.482 169 K N 3.193 123.510 120.400 -0.138 0.000 2.353 169 K HA 0.304 4.596 4.320 -0.048 0.000 0.195 169 K C 0.581 177.115 176.600 -0.110 0.000 1.031 169 K CA 0.491 56.746 56.287 -0.054 0.000 1.079 169 K CB 1.173 33.692 32.500 0.031 0.000 0.857 169 K HN 0.829 nan 8.250 nan 0.000 0.535 170 G N 0.324 108.911 108.800 -0.354 0.000 2.677 170 G HA2 0.618 4.549 3.960 -0.048 0.000 0.291 170 G HA3 0.618 4.549 3.960 -0.048 0.000 0.291 170 G C -1.689 172.654 174.900 -0.929 0.000 1.435 170 G CA -0.647 44.127 45.100 -0.544 0.000 0.826 170 G HN -0.050 nan 8.290 nan 0.000 0.491 171 F N -0.500 119.329 119.950 -0.201 0.000 2.591 171 F HA 0.628 5.127 4.527 -0.048 0.000 0.309 171 F C 0.138 175.643 175.800 -0.492 0.000 1.098 171 F CA -0.903 56.991 58.000 -0.175 0.000 0.937 171 F CB 2.719 41.677 39.000 -0.071 0.000 1.250 171 F HN 0.464 nan 8.300 nan 0.000 0.447 172 R N 2.648 122.937 120.500 -0.352 0.000 2.255 172 R HA 0.494 4.806 4.340 -0.048 0.000 0.326 172 R C -1.695 174.530 176.300 -0.125 0.000 0.986 172 R CA -0.468 55.092 56.100 -0.900 0.000 0.847 172 R CB 0.507 30.337 30.300 -0.783 0.000 1.111 172 R HN 0.445 nan 8.270 nan 0.000 0.452 173 F N 3.429 123.203 119.950 -0.294 0.000 2.405 173 F HA 0.151 4.650 4.527 -0.047 0.000 0.358 173 F C 0.523 176.292 175.800 -0.053 0.000 1.151 173 F CA -1.307 56.626 58.000 -0.112 0.000 1.161 173 F CB 0.442 39.398 39.000 -0.074 0.000 1.245 173 F HN 0.598 nan 8.300 nan 0.000 0.545 174 D N 2.386 122.905 120.400 0.197 0.000 2.382 174 D HA 0.390 5.002 4.640 -0.048 0.000 0.245 174 D C 0.599 177.020 176.300 0.202 0.000 1.120 174 D CA 0.416 54.547 54.000 0.218 0.000 0.890 174 D CB 0.805 41.785 40.800 0.300 0.000 1.201 174 D HN 0.795 nan 8.370 nan 0.000 0.433 175 A N 2.713 125.671 122.820 0.229 0.000 2.745 175 A HA -0.239 4.053 4.320 -0.048 0.000 0.296 175 A C 1.721 179.423 177.584 0.196 0.000 1.500 175 A CA 1.122 53.326 52.037 0.278 0.000 0.766 175 A CB -2.121 17.105 19.000 0.377 0.000 1.030 175 A HN 0.460 nan 8.150 nan 0.000 0.489 176 S N -0.762 114.979 115.700 0.069 0.000 2.442 176 S HA -0.139 4.302 4.470 -0.048 0.000 0.236 176 S C 1.776 176.278 174.600 -0.163 0.000 1.007 176 S CA 1.514 59.691 58.200 -0.038 0.000 0.965 176 S CB -0.104 63.008 63.200 -0.148 0.000 0.773 176 S HN 0.878 nan 8.310 nan 0.000 0.504 177 K N 0.892 121.166 120.400 -0.209 0.000 2.148 177 K HA -0.102 4.190 4.320 -0.048 0.000 0.204 177 K C 1.257 177.790 176.600 -0.112 0.000 1.050 177 K CA 1.108 57.277 56.287 -0.198 0.000 0.942 177 K CB -0.101 32.236 32.500 -0.272 0.000 0.724 177 K HN 0.430 nan 8.250 nan 0.000 0.446 178 H N -0.365 118.770 119.070 0.109 0.000 2.543 178 H HA 0.101 4.628 4.556 -0.047 0.000 0.269 178 H C -0.476 174.921 175.328 0.115 0.000 1.005 178 H CA 0.292 56.406 56.048 0.109 0.000 1.146 178 H CB 0.296 30.122 29.762 0.108 0.000 1.353 178 H HN -0.071 nan 8.280 nan 0.000 0.595 179 V N 1.078 121.119 119.914 0.212 0.000 2.531 179 V HA 0.406 4.497 4.120 -0.048 0.000 0.301 179 V C 0.274 176.508 176.094 0.234 0.000 1.034 179 V CA -1.257 61.156 62.300 0.189 0.000 0.865 179 V CB 1.613 33.522 31.823 0.142 0.000 0.995 179 V HN 0.316 nan 8.190 nan 0.000 0.424 180 A N 3.592 126.498 122.820 0.142 0.000 2.565 180 A HA 0.456 4.747 4.320 -0.048 0.000 0.237 180 A C 1.643 179.255 177.584 0.048 0.000 1.053 180 A CA 0.652 52.737 52.037 0.081 0.000 0.755 180 A CB 0.255 19.280 19.000 0.042 0.000 0.980 180 A HN 1.534 nan 8.150 nan 0.000 0.506 181 A N 2.370 125.103 122.820 -0.145 0.000 1.940 181 A HA -0.105 4.187 4.320 -0.048 0.000 0.219 181 A C 2.423 179.951 177.584 -0.093 0.000 1.176 181 A CA 2.364 54.225 52.037 -0.294 0.000 0.631 181 A CB -1.048 17.572 19.000 -0.634 0.000 0.814 181 A HN 1.695 nan 8.150 nan 0.000 0.446 182 S N 0.087 115.748 115.700 -0.065 0.000 2.402 182 S HA -0.170 4.271 4.470 -0.048 0.000 0.229 182 S C 1.367 175.968 174.600 0.002 0.000 1.021 182 S CA 1.374 59.558 58.200 -0.026 0.000 0.974 182 S CB -0.468 62.721 63.200 -0.018 0.000 0.800 182 S HN 0.503 nan 8.310 nan 0.000 0.484 183 D N 1.843 122.253 120.400 0.016 0.000 2.144 183 D HA 0.077 4.688 4.640 -0.048 0.000 0.200 183 D C 1.842 178.152 176.300 0.016 0.000 0.978 183 D CA 0.873 54.885 54.000 0.019 0.000 0.833 183 D CB -0.356 40.463 40.800 0.031 0.000 0.961 183 D HN 0.437 nan 8.370 nan 0.000 0.470 184 I N 0.643 121.244 120.570 0.053 0.000 2.315 184 I HA -0.253 3.888 4.170 -0.048 0.000 0.248 184 I C 2.326 178.494 176.117 0.084 0.000 1.117 184 I CA 0.910 62.264 61.300 0.090 0.000 1.404 184 I CB -0.171 37.969 38.000 0.233 0.000 1.071 184 I HN 0.027 nan 8.210 nan 0.000 0.419 185 Q N 0.282 120.114 119.800 0.054 0.000 2.050 185 Q HA -0.175 4.137 4.340 -0.048 0.000 0.202 185 Q C 2.434 178.446 176.000 0.021 0.000 0.980 185 Q CA 1.941 57.766 55.803 0.037 0.000 0.840 185 Q CB -0.134 28.611 28.738 0.013 0.000 0.898 185 Q HN 0.406 nan 8.270 nan 0.000 0.424 186 S N 1.061 116.766 115.700 0.009 0.000 2.383 186 S HA -0.153 4.289 4.470 -0.048 0.000 0.229 186 S C 1.815 176.407 174.600 -0.012 0.000 1.030 186 S CA 0.953 59.152 58.200 -0.002 0.000 1.002 186 S CB -0.247 62.950 63.200 -0.005 0.000 0.829 186 S HN 0.243 nan 8.310 nan 0.000 0.467 187 L N 1.462 122.674 121.223 -0.018 0.000 2.005 187 L HA 0.038 4.350 4.340 -0.048 0.000 0.207 187 L C 2.055 178.914 176.870 -0.018 0.000 1.072 187 L CA 1.782 56.594 54.840 -0.046 0.000 0.744 187 L CB -0.627 41.374 42.059 -0.096 0.000 0.895 187 L HN 0.180 nan 8.230 nan 0.000 0.433 188 M N -0.346 119.275 119.600 0.034 0.000 2.358 188 M HA -0.098 4.354 4.480 -0.048 0.000 0.264 188 M C 2.280 178.587 176.300 0.011 0.000 1.064 188 M CA 1.447 56.776 55.300 0.048 0.000 1.093 188 M CB -1.705 30.944 32.600 0.080 0.000 1.401 188 M HN 0.482 nan 8.290 nan 0.000 0.440 189 A N -0.050 122.772 122.820 0.003 0.000 2.067 189 A HA -0.130 4.162 4.320 -0.048 0.000 0.219 189 A C 2.147 179.722 177.584 -0.015 0.000 1.158 189 A CA 1.258 53.293 52.037 -0.005 0.000 0.661 189 A CB -0.370 18.628 19.000 -0.004 0.000 0.801 189 A HN 0.499 nan 8.150 nan 0.000 0.452 190 K N -0.613 119.772 120.400 -0.025 0.000 2.393 190 K HA 0.214 4.505 4.320 -0.048 0.000 0.193 190 K C -0.386 176.184 176.600 -0.048 0.000 1.026 190 K CA -0.107 56.157 56.287 -0.038 0.000 1.064 190 K CB 0.550 33.020 32.500 -0.051 0.000 0.833 190 K HN 0.241 nan 8.250 nan 0.000 0.521 191 V N 3.220 123.107 119.914 -0.046 0.000 2.461 191 V HA 0.049 4.140 4.120 -0.048 0.000 0.275 191 V C 0.109 176.180 176.094 -0.038 0.000 1.047 191 V CA -0.923 61.341 62.300 -0.061 0.000 0.955 191 V CB 0.821 32.608 31.823 -0.061 0.000 0.988 191 V HN 0.259 nan 8.190 nan 0.000 0.471 192 N N 3.688 122.365 118.700 -0.039 0.000 2.492 192 N HA 0.310 5.021 4.740 -0.048 0.000 0.260 192 N C 0.838 176.346 175.510 -0.003 0.000 1.215 192 N CA 1.076 54.116 53.050 -0.017 0.000 0.923 192 N CB 1.083 39.563 38.487 -0.012 0.000 1.092 192 N HN 1.045 nan 8.380 nan 0.000 0.448 193 G N 1.427 110.226 108.800 -0.001 0.000 2.582 193 G HA2 -0.273 3.658 3.960 -0.048 0.000 0.288 193 G HA3 -0.273 3.658 3.960 -0.048 0.000 0.288 193 G C -0.551 174.350 174.900 0.003 0.000 1.247 193 G CA 0.498 45.600 45.100 0.004 0.000 0.972 193 G HN 1.224 nan 8.290 nan 0.000 0.557 194 S N 0.539 116.242 115.700 0.006 0.000 2.386 194 S HA 0.603 5.044 4.470 -0.048 0.000 0.152 194 S C -1.780 172.823 174.600 0.005 0.000 1.511 194 S CA 0.180 58.380 58.200 -0.000 0.000 1.246 194 S CB 1.871 65.063 63.200 -0.014 0.000 1.338 194 S HN 0.964 nan 8.310 nan 0.000 0.409 195 P HA 0.399 nan 4.420 nan 0.000 0.275 195 P C -0.294 177.000 177.300 -0.011 0.000 1.266 195 P CA -0.488 62.646 63.100 0.057 0.000 0.793 195 P CB 0.687 32.521 31.700 0.223 0.000 1.074 196 V N 0.697 120.559 119.914 -0.086 0.000 2.521 196 V HA 0.117 4.209 4.120 -0.048 0.000 0.286 196 V C 0.438 176.422 176.094 -0.183 0.000 1.034 196 V CA 0.082 62.264 62.300 -0.196 0.000 1.045 196 V CB 0.901 32.490 31.823 -0.390 0.000 0.974 196 V HN 0.252 nan 8.190 nan 0.000 0.480 197 V N 6.643 126.468 119.914 -0.149 0.000 2.569 197 V HA 0.559 4.650 4.120 -0.048 0.000 0.301 197 V C -0.611 175.420 176.094 -0.104 0.000 1.044 197 V CA -0.615 61.543 62.300 -0.236 0.000 0.874 197 V CB 1.544 33.120 31.823 -0.412 0.000 1.002 197 V HN 0.755 nan 8.190 nan 0.000 0.424 198 F N 1.940 121.688 119.950 -0.337 0.000 2.529 198 F HA 0.829 5.328 4.527 -0.047 0.000 0.320 198 F C -0.325 175.400 175.800 -0.126 0.000 1.118 198 F CA -0.939 56.956 58.000 -0.175 0.000 0.915 198 F CB 1.577 40.528 39.000 -0.083 0.000 1.161 198 F HN 0.379 nan 8.300 nan 0.000 0.445 199 Q N 2.483 122.290 119.800 0.012 0.000 2.290 199 Q HA 0.208 4.519 4.340 -0.048 0.000 0.259 199 Q C -0.731 175.314 176.000 0.074 0.000 0.941 199 Q CA -0.793 55.010 55.803 0.001 0.000 0.912 199 Q CB 2.316 31.069 28.738 0.024 0.000 1.244 199 Q HN 0.723 nan 8.270 nan 0.000 0.441 200 E N 2.843 123.098 120.200 0.091 0.000 2.217 200 E HA 0.212 4.533 4.350 -0.048 0.000 0.279 200 E C -1.304 175.337 176.600 0.069 0.000 1.068 200 E CA -0.188 56.330 56.400 0.197 0.000 0.882 200 E CB 0.543 30.379 29.700 0.225 0.000 1.039 200 E HN 0.338 nan 8.360 nan 0.000 0.418 201 V N 7.212 127.191 119.914 0.109 0.000 2.532 201 V HA 0.260 4.352 4.120 -0.048 0.000 0.294 201 V C -0.162 175.932 176.094 -0.001 0.000 1.036 201 V CA -0.632 61.636 62.300 -0.053 0.000 0.876 201 V CB 1.468 33.199 31.823 -0.152 0.000 1.012 201 V HN 0.652 nan 8.190 nan 0.000 0.432 202 I N 4.171 124.589 120.570 -0.253 0.000 2.322 202 I HA 0.397 4.539 4.170 -0.048 0.000 0.292 202 I C -0.485 175.525 176.117 -0.178 0.000 1.060 202 I CA 0.292 61.316 61.300 -0.460 0.000 1.309 202 I CB 0.832 38.377 38.000 -0.759 0.000 1.415 202 I HN 0.556 nan 8.210 nan 0.000 0.492 203 D N 6.199 126.578 120.400 -0.035 0.000 2.358 203 D HA 0.157 4.769 4.640 -0.048 0.000 0.253 203 D C 0.324 176.644 176.300 0.034 0.000 1.288 203 D CA -0.356 53.648 54.000 0.006 0.000 0.950 203 D CB 1.163 41.995 40.800 0.054 0.000 1.197 203 D HN 0.326 nan 8.370 nan 0.000 0.550 204 Q N 1.745 121.554 119.800 0.016 0.000 2.360 204 Q HA 0.340 4.652 4.340 -0.048 0.000 0.202 204 Q C 0.793 176.826 176.000 0.054 0.000 0.915 204 Q CA 0.289 56.118 55.803 0.043 0.000 0.943 204 Q CB 0.866 29.623 28.738 0.033 0.000 1.064 204 Q HN 0.726 nan 8.270 nan 0.000 0.511 205 G N -0.971 107.858 108.800 0.048 0.000 2.617 205 G HA2 0.150 4.082 3.960 -0.048 0.000 0.686 205 G HA3 0.150 4.082 3.960 -0.048 0.000 0.686 205 G C 0.317 175.243 174.900 0.044 0.000 1.214 205 G CA -0.260 44.872 45.100 0.054 0.000 0.796 205 G HN 0.487 nan 8.290 nan 0.000 0.654 206 G N -0.417 108.410 108.800 0.046 0.000 2.160 206 G HA2 -0.113 3.818 3.960 -0.048 0.000 0.251 206 G HA3 -0.113 3.818 3.960 -0.048 0.000 0.251 206 G C 0.199 175.132 174.900 0.054 0.000 1.008 206 G CA 1.304 46.431 45.100 0.044 0.000 0.724 206 G HN 1.067 nan 8.290 nan 0.000 0.514 207 E N -0.716 119.520 120.200 0.061 0.000 2.250 207 E HA 0.628 4.949 4.350 -0.048 0.000 0.269 207 E C 1.334 177.982 176.600 0.079 0.000 1.018 207 E CA -0.070 56.378 56.400 0.081 0.000 0.873 207 E CB 1.395 31.142 29.700 0.077 0.000 1.134 207 E HN 0.370 nan 8.360 nan 0.000 0.403 208 A N 1.940 124.814 122.820 0.089 0.000 1.968 208 A HA 0.010 4.301 4.320 -0.048 0.000 0.217 208 A C 0.929 178.556 177.584 0.072 0.000 1.169 208 A CA 0.615 52.694 52.037 0.070 0.000 0.638 208 A CB 0.298 19.335 19.000 0.061 0.000 0.812 208 A HN 0.278 nan 8.150 nan 0.000 0.446 209 V N 0.217 120.185 119.914 0.090 0.000 2.398 209 V HA 0.584 4.675 4.120 -0.048 0.000 0.286 209 V C 0.540 176.711 176.094 0.128 0.000 1.026 209 V CA -0.214 62.152 62.300 0.110 0.000 0.868 209 V CB 1.096 32.996 31.823 0.127 0.000 0.982 209 V HN 0.385 nan 8.190 nan 0.000 0.443 210 G N 2.449 111.331 108.800 0.137 0.000 2.388 210 G HA2 0.543 4.475 3.960 -0.048 0.000 0.330 210 G HA3 0.543 4.475 3.960 -0.048 0.000 0.330 210 G C 0.832 175.868 174.900 0.226 0.000 1.142 210 G CA 0.090 45.276 45.100 0.143 0.000 0.908 210 G HN 0.943 nan 8.290 nan 0.000 0.473 211 A N 1.454 124.393 122.820 0.199 0.000 1.940 211 A HA -0.108 4.184 4.320 -0.048 0.000 0.219 211 A C 2.654 180.407 177.584 0.282 0.000 1.176 211 A CA 2.606 54.791 52.037 0.246 0.000 0.631 211 A CB -0.700 18.396 19.000 0.159 0.000 0.814 211 A HN 1.418 nan 8.150 nan 0.000 0.446 212 S N 0.163 115.971 115.700 0.181 0.000 2.465 212 S HA -0.202 4.239 4.470 -0.048 0.000 0.241 212 S C 1.354 176.014 174.600 0.100 0.000 1.000 212 S CA 1.409 59.690 58.200 0.133 0.000 0.964 212 S CB -0.569 62.688 63.200 0.094 0.000 0.763 212 S HN 0.722 nan 8.310 nan 0.000 0.512 213 E N -0.086 120.164 120.200 0.083 0.000 2.347 213 E HA -0.058 4.264 4.350 -0.048 0.000 0.196 213 E C 0.592 177.043 176.600 -0.247 0.000 1.008 213 E CA 0.890 57.220 56.400 -0.116 0.000 0.852 213 E CB -0.229 29.322 29.700 -0.248 0.000 0.783 213 E HN 0.815 nan 8.360 nan 0.000 0.505 214 Y N -0.038 120.296 120.300 0.057 0.000 2.485 214 Y HA 0.170 4.690 4.550 -0.049 0.000 0.260 214 Y C 1.603 177.534 175.900 0.051 0.000 1.173 214 Y CA -0.166 57.972 58.100 0.063 0.000 1.252 214 Y CB 0.215 38.725 38.460 0.082 0.000 1.123 214 Y HN -0.031 nan 8.280 nan 0.000 0.524 215 L N -0.349 120.960 121.223 0.144 0.000 2.265 215 L HA -0.185 4.126 4.340 -0.048 0.000 0.215 215 L C 2.342 179.246 176.870 0.056 0.000 1.117 215 L CA 1.603 56.499 54.840 0.094 0.000 0.782 215 L CB -0.351 41.750 42.059 0.070 0.000 0.914 215 L HN 0.312 nan 8.230 nan 0.000 0.441 216 S N -1.820 113.905 115.700 0.041 0.000 2.528 216 S HA -0.058 4.383 4.470 -0.048 0.000 0.219 216 S C 1.716 176.335 174.600 0.032 0.000 0.985 216 S CA 0.636 58.850 58.200 0.023 0.000 0.914 216 S CB -0.235 62.968 63.200 0.005 0.000 0.776 216 S HN 0.481 nan 8.310 nan 0.000 0.526 217 T N -2.249 112.344 114.554 0.064 0.000 3.060 217 T HA 0.609 4.931 4.350 -0.048 0.000 0.249 217 T C 0.948 175.671 174.700 0.038 0.000 1.079 217 T CA 0.232 62.377 62.100 0.075 0.000 1.013 217 T CB 0.389 69.345 68.868 0.147 0.000 0.975 217 T HN 0.851 nan 8.240 nan 0.000 0.518 218 G N 0.637 109.457 108.800 0.033 0.000 2.345 218 G HA2 0.373 4.304 3.960 -0.048 0.000 0.285 218 G HA3 0.373 4.304 3.960 -0.048 0.000 0.285 218 G C -1.599 173.316 174.900 0.026 0.000 1.297 218 G CA -1.151 43.942 45.100 -0.012 0.000 0.875 218 G HN 0.302 nan 8.290 nan 0.000 0.506 219 L N -0.473 120.765 121.223 0.025 0.000 2.472 219 L HA 0.610 4.921 4.340 -0.048 0.000 0.260 219 L C 0.149 177.093 176.870 0.125 0.000 1.209 219 L CA -0.603 54.277 54.840 0.067 0.000 0.817 219 L CB 0.975 43.080 42.059 0.076 0.000 1.106 219 L HN 0.346 nan 8.230 nan 0.000 0.479 220 V N -0.788 119.206 119.914 0.133 0.000 2.760 220 V HA 0.236 4.328 4.120 -0.048 0.000 0.309 220 V C -0.112 176.084 176.094 0.170 0.000 1.077 220 V CA -0.899 61.494 62.300 0.156 0.000 0.910 220 V CB 2.170 34.081 31.823 0.146 0.000 1.008 220 V HN 0.878 nan 8.190 nan 0.000 0.424 221 T N 0.510 115.207 114.554 0.238 0.000 2.853 221 T HA 0.294 4.615 4.350 -0.048 0.000 0.298 221 T C -0.098 174.690 174.700 0.146 0.000 0.978 221 T CA -0.206 62.035 62.100 0.235 0.000 1.152 221 T CB 0.911 70.032 68.868 0.423 0.000 0.914 221 T HN 0.695 nan 8.240 nan 0.000 0.539 222 E N 2.448 122.605 120.200 -0.072 0.000 2.079 222 E HA 0.315 4.636 4.350 -0.048 0.000 0.252 222 E C -0.278 176.138 176.600 -0.308 0.000 0.992 222 E CA -0.994 55.337 56.400 -0.115 0.000 0.829 222 E CB -0.634 29.004 29.700 -0.104 0.000 1.158 222 E HN 0.679 nan 8.360 nan 0.000 0.435 223 F N 2.259 122.098 119.950 -0.186 0.000 2.546 223 F HA -0.044 4.454 4.527 -0.048 0.000 0.298 223 F C 1.728 177.404 175.800 -0.206 0.000 1.120 223 F CA 0.790 58.692 58.000 -0.164 0.000 1.456 223 F CB 0.192 39.190 39.000 -0.003 0.000 1.088 223 F HN 0.368 nan 8.300 nan 0.000 0.572 224 K N -0.995 119.292 120.400 -0.189 0.000 2.148 224 K HA -0.212 4.079 4.320 -0.048 0.000 0.204 224 K C 1.782 178.086 176.600 -0.492 0.000 1.050 224 K CA 1.156 57.249 56.287 -0.323 0.000 0.942 224 K CB -0.380 31.807 32.500 -0.521 0.000 0.724 224 K HN 0.256 nan 8.250 nan 0.000 0.446 225 Y N 1.564 121.360 120.300 -0.841 0.000 2.114 225 Y HA -0.282 4.245 4.550 -0.038 0.000 0.284 225 Y C 2.780 178.593 175.900 -0.145 0.000 1.143 225 Y CA 1.713 59.498 58.100 -0.525 0.000 1.135 225 Y CB -0.536 37.659 38.460 -0.442 0.000 0.980 225 Y HN -0.009 nan 8.280 nan 0.000 0.499 226 S N -1.249 114.452 115.700 0.002 0.000 2.353 226 S HA -0.216 4.225 4.470 -0.048 0.000 0.222 226 S C 2.076 176.746 174.600 0.116 0.000 1.035 226 S CA 2.221 60.460 58.200 0.065 0.000 1.025 226 S CB -0.821 62.380 63.200 0.001 0.000 0.902 226 S HN 0.621 nan 8.310 nan 0.000 0.440 227 T N 2.066 116.684 114.554 0.107 0.000 2.737 227 T HA -0.021 4.301 4.350 -0.048 0.000 0.265 227 T C 1.846 176.645 174.700 0.166 0.000 1.038 227 T CA 1.329 63.511 62.100 0.137 0.000 1.144 227 T CB -0.379 68.572 68.868 0.137 0.000 0.866 227 T HN 0.386 nan 8.240 nan 0.000 0.434 228 E N 0.902 121.223 120.200 0.203 0.000 2.077 228 E HA -0.050 4.271 4.350 -0.048 0.000 0.193 228 E C 2.208 178.934 176.600 0.210 0.000 0.989 228 E CA 0.624 57.222 56.400 0.331 0.000 0.800 228 E CB -0.539 29.496 29.700 0.558 0.000 0.746 228 E HN 0.284 nan 8.360 nan 0.000 0.452 229 L N 0.703 122.000 121.223 0.124 0.000 2.046 229 L HA -0.040 4.271 4.340 -0.048 0.000 0.208 229 L C 2.169 179.053 176.870 0.024 0.000 1.077 229 L CA 2.204 56.985 54.840 -0.099 0.000 0.747 229 L CB -0.909 41.072 42.059 -0.128 0.000 0.896 229 L HN 0.137 nan 8.230 nan 0.000 0.432 230 G N -1.030 107.817 108.800 0.079 0.000 2.402 230 G HA2 -0.317 3.615 3.960 -0.048 0.000 0.216 230 G HA3 -0.317 3.615 3.960 -0.048 0.000 0.216 230 G C 1.532 176.510 174.900 0.130 0.000 1.162 230 G CA 0.736 45.897 45.100 0.101 0.000 0.777 230 G HN 0.537 nan 8.290 nan 0.000 0.539 231 N N -0.036 118.751 118.700 0.144 0.000 2.120 231 N HA -0.124 4.588 4.740 -0.048 0.000 0.188 231 N C 2.128 177.725 175.510 0.145 0.000 1.024 231 N CA 1.672 54.816 53.050 0.157 0.000 0.852 231 N CB -0.015 38.591 38.487 0.198 0.000 1.003 231 N HN 0.231 nan 8.380 nan 0.000 0.424 232 T N 0.111 114.749 114.554 0.139 0.000 2.737 232 T HA -0.062 4.259 4.350 -0.048 0.000 0.265 232 T C 1.550 176.167 174.700 -0.138 0.000 1.038 232 T CA 0.874 62.992 62.100 0.031 0.000 1.144 232 T CB -0.416 68.437 68.868 -0.025 0.000 0.866 232 T HN 0.174 nan 8.240 nan 0.000 0.434 233 F N 1.473 121.298 119.950 -0.207 0.000 2.216 233 F HA 0.012 4.515 4.527 -0.040 0.000 0.300 233 F C 2.575 178.285 175.800 -0.150 0.000 1.085 233 F CA 1.092 58.955 58.000 -0.230 0.000 1.326 233 F CB -0.072 38.808 39.000 -0.200 0.000 1.027 233 F HN -0.014 nan 8.300 nan 0.000 0.497 234 R N -0.469 120.096 120.500 0.108 0.000 2.066 234 R HA 0.035 4.347 4.340 -0.048 0.000 0.224 234 R C 1.071 177.392 176.300 0.034 0.000 1.122 234 R CA 1.339 57.494 56.100 0.092 0.000 0.974 234 R CB -0.168 30.200 30.300 0.113 0.000 0.871 234 R HN 0.230 nan 8.270 nan 0.000 0.435 235 N N -0.413 118.300 118.700 0.022 0.000 2.171 235 N HA 0.120 4.831 4.740 -0.048 0.000 0.212 235 N C 0.348 175.834 175.510 -0.040 0.000 1.184 235 N CA 0.234 53.293 53.050 0.016 0.000 0.888 235 N CB 1.729 40.260 38.487 0.073 0.000 1.038 235 N HN 0.119 nan 8.380 nan 0.000 0.517 236 G N -0.043 108.645 108.800 -0.187 0.000 3.212 236 G HA2 0.534 4.465 3.960 -0.048 0.000 0.188 236 G HA3 0.534 4.465 3.960 -0.048 0.000 0.188 236 G C -1.022 173.299 174.900 -0.965 0.000 1.254 236 G CA -0.224 44.523 45.100 -0.589 0.000 0.957 236 G HN 0.018 nan 8.290 nan 0.000 0.596 237 S N 0.036 114.645 115.700 -1.818 0.000 2.478 237 S HA 0.320 4.762 4.470 -0.048 0.000 0.312 237 S C 1.346 175.327 174.600 -1.031 0.000 1.094 237 S CA -0.582 56.817 58.200 -1.335 0.000 1.081 237 S CB 1.649 64.012 63.200 -1.396 0.000 1.007 237 S HN 0.430 nan 8.310 nan 0.000 0.475 238 L N 1.851 122.632 121.223 -0.737 0.000 2.187 238 L HA -0.172 4.139 4.340 -0.048 0.000 0.213 238 L C 2.576 179.283 176.870 -0.271 0.000 1.100 238 L CA 1.229 55.701 54.840 -0.614 0.000 0.765 238 L CB -0.672 40.997 42.059 -0.650 0.000 0.904 238 L HN 0.847 nan 8.230 nan 0.000 0.437 239 A N -0.492 122.189 122.820 -0.232 0.000 2.076 239 A HA -0.197 4.095 4.320 -0.048 0.000 0.220 239 A C 1.742 179.449 177.584 0.205 0.000 1.160 239 A CA 1.061 53.139 52.037 0.070 0.000 0.653 239 A CB -0.627 18.366 19.000 -0.012 0.000 0.801 239 A HN 0.547 nan 8.150 nan 0.000 0.455 240 W N -0.199 121.092 121.300 -0.014 0.000 2.699 240 W HA 0.118 4.698 4.660 -0.132 0.000 0.249 240 W C 1.315 177.929 176.519 0.159 0.000 1.280 240 W CA 0.043 57.425 57.345 0.061 0.000 1.345 240 W CB -1.032 28.506 29.460 0.130 0.000 1.128 240 W HN 0.273 nan 8.180 nan 0.000 0.642 241 L N 1.148 122.421 121.223 0.083 0.000 2.599 241 L HA -0.066 4.245 4.340 -0.048 0.000 0.230 241 L C 2.430 179.059 176.870 -0.402 0.000 1.141 241 L CA 0.882 55.556 54.840 -0.277 0.000 0.877 241 L CB -0.923 40.692 42.059 -0.739 0.000 1.009 241 L HN -0.060 nan 8.230 nan 0.000 0.447 242 S N 0.783 116.073 115.700 -0.684 0.000 2.419 242 S HA -0.176 4.266 4.470 -0.048 0.000 0.235 242 S C 1.318 175.558 174.600 -0.600 0.000 1.019 242 S CA 1.411 58.701 58.200 -1.517 0.000 0.982 242 S CB -0.415 61.935 63.200 -1.416 0.000 0.789 242 S HN 0.721 nan 8.310 nan 0.000 0.490 243 N N -0.155 118.447 118.700 -0.164 0.000 2.433 243 N HA 0.183 4.895 4.740 -0.048 0.000 0.270 243 N C -0.513 175.083 175.510 0.145 0.000 1.354 243 N CA -0.733 52.338 53.050 0.036 0.000 0.889 243 N CB -0.786 37.718 38.487 0.029 0.000 1.285 243 N HN 0.453 nan 8.380 nan 0.000 0.503 244 F N 1.454 121.234 119.950 -0.282 0.000 2.553 244 F HA 0.328 4.816 4.527 -0.064 0.000 0.356 244 F C 1.490 176.975 175.800 -0.524 0.000 1.142 244 F CA 1.769 59.267 58.000 -0.837 0.000 1.322 244 F CB 0.437 38.824 39.000 -1.022 0.000 1.126 244 F HN 0.465 nan 8.300 nan 0.000 0.599 245 G N 4.048 112.006 108.800 -1.403 0.000 2.460 245 G HA2 -0.247 3.684 3.960 -0.048 0.000 0.207 245 G HA3 -0.247 3.684 3.960 -0.048 0.000 0.207 245 G C 0.303 174.745 174.900 -0.764 0.000 1.170 245 G CA -0.051 44.331 45.100 -1.197 0.000 1.151 245 G HN 0.532 nan 8.290 nan 0.000 0.575 246 E N 0.806 120.888 120.200 -0.197 0.000 2.219 246 E HA 0.024 4.345 4.350 -0.048 0.000 0.198 246 E C 2.505 179.055 176.600 -0.083 0.000 0.998 246 E CA 1.935 58.318 56.400 -0.028 0.000 0.818 246 E CB -0.576 29.171 29.700 0.079 0.000 0.741 246 E HN 0.852 nan 8.360 nan 0.000 0.477 247 G N -0.349 108.396 108.800 -0.092 0.000 2.448 247 G HA2 -0.218 3.713 3.960 -0.048 0.000 0.219 247 G HA3 -0.218 3.713 3.960 -0.048 0.000 0.219 247 G C 0.478 175.364 174.900 -0.024 0.000 1.127 247 G CA 0.418 45.506 45.100 -0.020 0.000 0.766 247 G HN 0.255 nan 8.290 nan 0.000 0.552 248 W N 0.082 121.047 121.300 -0.558 0.000 3.330 248 W HA 0.463 5.067 4.660 -0.094 0.000 0.348 248 W C 1.618 177.932 176.519 -0.341 0.000 1.205 248 W CA -0.422 56.590 57.345 -0.556 0.000 1.841 248 W CB -0.067 28.811 29.460 -0.969 0.000 1.084 248 W HN 0.324 nan 8.180 nan 0.000 0.665 249 G N -0.665 108.118 108.800 -0.028 0.000 2.157 249 G HA2 -0.275 3.656 3.960 -0.048 0.000 0.239 249 G HA3 -0.275 3.656 3.960 -0.048 0.000 0.239 249 G C 0.306 175.381 174.900 0.292 0.000 0.982 249 G CA -0.631 44.538 45.100 0.114 0.000 0.650 249 G HN 0.230 nan 8.290 nan 0.000 0.527 250 F N 1.241 121.189 119.950 -0.004 0.000 2.440 250 F HA 0.509 5.020 4.527 -0.027 0.000 0.323 250 F C 1.840 177.699 175.800 0.099 0.000 1.192 250 F CA -0.686 57.317 58.000 0.005 0.000 1.252 250 F CB 0.431 39.333 39.000 -0.164 0.000 1.214 250 F HN 0.238 nan 8.300 nan 0.000 0.578 251 M N 0.920 120.733 119.600 0.357 0.000 2.167 251 M HA 0.340 4.791 4.480 -0.048 0.000 0.300 251 M C -2.701 173.777 176.300 0.296 0.000 1.171 251 M CA -1.579 53.873 55.300 0.253 0.000 1.171 251 M CB -0.638 32.074 32.600 0.188 0.000 1.396 251 M HN 0.085 nan 8.290 nan 0.000 0.466 252 P HA 0.004 nan 4.420 nan 0.000 0.266 252 P C 0.232 177.567 177.300 0.060 0.000 1.195 252 P CA 0.157 63.338 63.100 0.134 0.000 0.768 252 P CB 0.788 32.523 31.700 0.058 0.000 0.838 253 S N 2.554 118.262 115.700 0.014 0.000 2.370 253 S HA -0.167 4.275 4.470 -0.048 0.000 0.226 253 S C 1.778 176.161 174.600 -0.362 0.000 1.033 253 S CA 2.063 60.020 58.200 -0.406 0.000 1.011 253 S CB -0.881 62.187 63.200 -0.220 0.000 0.852 253 S HN 0.597 nan 8.310 nan 0.000 0.457 254 S N -0.402 115.165 115.700 -0.223 0.000 2.595 254 S HA 0.147 4.589 4.470 -0.048 0.000 0.235 254 S C 1.460 175.964 174.600 -0.161 0.000 0.974 254 S CA 0.866 58.932 58.200 -0.224 0.000 0.942 254 S CB -0.132 62.955 63.200 -0.188 0.000 0.766 254 S HN 0.391 nan 8.310 nan 0.000 0.536 255 S N 0.486 116.117 115.700 -0.116 0.000 2.526 255 S HA 0.585 5.027 4.470 -0.048 0.000 0.220 255 S C 0.648 175.228 174.600 -0.034 0.000 1.017 255 S CA 0.020 58.190 58.200 -0.050 0.000 0.930 255 S CB 0.496 63.698 63.200 0.004 0.000 0.856 255 S HN 0.735 nan 8.310 nan 0.000 0.497 256 A N 1.448 124.206 122.820 -0.103 0.000 2.306 256 A HA 0.706 4.998 4.320 -0.048 0.000 0.314 256 A C -0.439 177.097 177.584 -0.080 0.000 1.164 256 A CA -0.319 51.667 52.037 -0.084 0.000 0.822 256 A CB 0.751 19.686 19.000 -0.108 0.000 1.130 256 A HN 0.152 nan 8.150 nan 0.000 0.496 257 V N 3.417 123.315 119.914 -0.026 0.000 2.384 257 V HA 0.502 4.594 4.120 -0.048 0.000 0.287 257 V C 0.135 176.136 176.094 -0.155 0.000 1.020 257 V CA -0.226 62.067 62.300 -0.011 0.000 0.850 257 V CB 1.173 33.044 31.823 0.079 0.000 0.987 257 V HN 0.960 nan 8.190 nan 0.000 0.436 258 V N 3.440 123.188 119.914 -0.278 0.000 3.103 258 V HA 0.979 5.070 4.120 -0.048 0.000 0.318 258 V C -0.823 175.003 176.094 -0.447 0.000 1.114 258 V CA -0.912 60.988 62.300 -0.667 0.000 1.020 258 V CB 1.984 33.174 31.823 -1.055 0.000 1.085 258 V HN 0.907 nan 8.190 nan 0.000 0.446 259 F N -1.951 117.762 119.950 -0.395 0.000 2.793 259 F HA 0.694 5.195 4.527 -0.043 0.000 0.316 259 F C -0.009 175.768 175.800 -0.038 0.000 1.147 259 F CA -0.802 57.064 58.000 -0.225 0.000 0.930 259 F CB 0.525 39.374 39.000 -0.251 0.000 1.277 259 F HN 0.243 nan 8.300 nan 0.000 0.443 260 V N 0.103 120.165 119.914 0.246 0.000 2.407 260 V HA 0.055 4.146 4.120 -0.048 0.000 0.245 260 V C 0.162 176.446 176.094 0.316 0.000 1.041 260 V CA 2.081 64.504 62.300 0.204 0.000 1.040 260 V CB -0.721 31.100 31.823 -0.003 0.000 0.671 260 V HN 0.933 nan 8.190 nan 0.000 0.455 261 D N -0.893 119.731 120.400 0.373 0.000 2.665 261 D HA 0.261 4.872 4.640 -0.048 0.000 0.287 261 D C -1.215 175.073 176.300 -0.019 0.000 1.266 261 D CA -0.635 53.527 54.000 0.270 0.000 0.830 261 D CB 1.405 42.325 40.800 0.200 0.000 1.356 261 D HN 0.259 nan 8.370 nan 0.000 0.437 262 N N -1.728 116.864 118.700 -0.180 0.000 2.774 262 N HA 0.100 4.811 4.740 -0.048 0.000 0.264 262 N C 1.067 176.389 175.510 -0.314 0.000 1.415 262 N CA -0.481 52.338 53.050 -0.385 0.000 0.815 262 N CB 0.652 38.707 38.487 -0.721 0.000 1.514 262 N HN 0.622 nan 8.380 nan 0.000 0.523 263 H N -0.578 118.190 119.070 -0.504 0.000 2.457 263 H HA -0.048 4.479 4.556 -0.047 0.000 0.297 263 H C -0.029 174.917 175.328 -0.637 0.000 1.092 263 H CA 1.432 56.981 56.048 -0.832 0.000 1.309 263 H CB -0.082 28.646 29.762 -1.722 0.000 1.382 263 H HN 0.529 nan 8.280 nan 0.000 0.535 264 D N 1.484 121.237 120.400 -1.078 0.000 2.091 264 D HA -0.130 4.481 4.640 -0.048 0.000 0.199 264 D C 1.872 178.062 176.300 -0.184 0.000 0.980 264 D CA 1.563 55.201 54.000 -0.603 0.000 0.831 264 D CB -0.178 40.361 40.800 -0.436 0.000 0.987 264 D HN 0.595 nan 8.370 nan 0.000 0.460 265 N N 1.022 119.670 118.700 -0.087 0.000 2.467 265 N HA -0.147 4.565 4.740 -0.048 0.000 0.184 265 N C 1.472 176.963 175.510 -0.032 0.000 1.106 265 N CA 0.491 53.547 53.050 0.010 0.000 0.892 265 N CB -0.679 37.898 38.487 0.151 0.000 0.969 265 N HN 0.351 nan 8.380 nan 0.000 0.454 266 Q N 0.563 120.303 119.800 -0.100 0.000 2.472 266 Q HA 0.003 4.314 4.340 -0.048 0.000 0.208 266 Q C 0.322 176.269 176.000 -0.088 0.000 0.958 266 Q CA 0.366 56.125 55.803 -0.072 0.000 0.932 266 Q CB -0.065 28.632 28.738 -0.069 0.000 1.007 266 Q HN 0.541 nan 8.270 nan 0.000 0.508 267 R N -1.070 119.332 120.500 -0.164 0.000 2.668 267 R HA 0.453 4.764 4.340 -0.048 0.000 0.435 267 R C 0.475 176.660 176.300 -0.191 0.000 1.059 267 R CA -0.045 55.948 56.100 -0.177 0.000 1.073 267 R CB 0.483 30.571 30.300 -0.354 0.000 1.401 267 R HN 0.192 nan 8.270 nan 0.000 0.590 268 G N 0.975 109.679 108.800 -0.160 0.000 2.179 268 G HA2 -0.257 3.674 3.960 -0.048 0.000 0.260 268 G HA3 -0.257 3.674 3.960 -0.048 0.000 0.260 268 G C -0.316 174.398 174.900 -0.309 0.000 0.977 268 G CA -0.054 44.914 45.100 -0.219 0.000 0.641 268 G HN 0.525 nan 8.290 nan 0.000 0.533 269 H N 0.131 119.181 119.070 -0.033 0.000 2.641 269 H HA 0.462 4.990 4.556 -0.048 0.000 0.295 269 H C 1.265 176.552 175.328 -0.069 0.000 1.070 269 H CA 0.384 56.402 56.048 -0.049 0.000 1.257 269 H CB 0.723 30.455 29.762 -0.050 0.000 1.393 269 H HN 1.201 nan 8.280 nan 0.000 0.464 270 G N 2.814 111.622 108.800 0.012 0.000 2.160 270 G HA2 -0.154 3.777 3.960 -0.048 0.000 0.244 270 G HA3 -0.154 3.777 3.960 -0.048 0.000 0.244 270 G C 0.381 175.307 174.900 0.042 0.000 1.022 270 G CA -0.005 45.062 45.100 -0.054 0.000 0.741 270 G HN 1.063 nan 8.290 nan 0.000 0.508 271 G N -1.555 107.272 108.800 0.045 0.000 2.716 271 G HA2 0.824 4.755 3.960 -0.048 0.000 0.299 271 G HA3 0.824 4.755 3.960 -0.048 0.000 0.299 271 G C -0.159 174.767 174.900 0.043 0.000 1.450 271 G CA 0.778 45.927 45.100 0.082 0.000 0.968 271 G HN 1.567 nan 8.290 nan 0.000 0.566 272 A N 0.580 123.431 122.820 0.052 0.000 2.275 272 A HA 0.784 5.076 4.320 -0.048 0.000 0.282 272 A C 1.884 179.494 177.584 0.044 0.000 1.275 272 A CA 0.509 52.569 52.037 0.039 0.000 0.842 272 A CB 0.139 19.166 19.000 0.045 0.000 1.280 272 A HN 1.873 nan 8.150 nan 0.000 0.508 273 G N -0.175 108.648 108.800 0.039 0.000 2.559 273 G HA2 -0.180 3.751 3.960 -0.048 0.000 0.216 273 G HA3 -0.180 3.751 3.960 -0.048 0.000 0.216 273 G C 0.834 175.767 174.900 0.054 0.000 1.126 273 G CA 1.044 46.168 45.100 0.039 0.000 0.778 273 G HN 0.822 nan 8.290 nan 0.000 0.543 274 N N 0.477 119.218 118.700 0.068 0.000 2.512 274 N HA -0.037 4.674 4.740 -0.048 0.000 0.183 274 N C 0.657 176.224 175.510 0.095 0.000 1.073 274 N CA 0.057 53.158 53.050 0.085 0.000 0.911 274 N CB -0.469 38.075 38.487 0.096 0.000 0.964 274 N HN 0.122 nan 8.380 nan 0.000 0.447 275 V N 1.868 121.837 119.914 0.092 0.000 2.655 275 V HA 0.059 4.150 4.120 -0.048 0.000 0.300 275 V C 0.770 176.924 176.094 0.100 0.000 1.044 275 V CA -0.291 62.074 62.300 0.107 0.000 1.095 275 V CB 0.574 32.465 31.823 0.112 0.000 0.952 275 V HN 0.152 nan 8.190 nan 0.000 0.485 276 I N 5.027 125.676 120.570 0.131 0.000 2.353 276 I HA 0.482 4.623 4.170 -0.048 0.000 0.293 276 I C 0.579 176.842 176.117 0.245 0.000 0.992 276 I CA 0.030 61.431 61.300 0.168 0.000 1.268 276 I CB 1.658 39.759 38.000 0.168 0.000 1.387 276 I HN 0.847 nan 8.210 nan 0.000 0.478 277 T N 1.640 116.222 114.554 0.046 0.000 2.693 277 T HA 0.369 4.690 4.350 -0.048 0.000 0.278 277 T C 0.838 175.004 174.700 -0.889 0.000 0.994 277 T CA -0.636 61.257 62.100 -0.345 0.000 1.033 277 T CB 0.889 69.516 68.868 -0.402 0.000 1.342 277 T HN 0.454 nan 8.240 nan 0.000 0.538 278 F N 0.336 119.712 119.950 -0.955 0.000 2.333 278 F HA 0.202 4.701 4.527 -0.047 0.000 0.300 278 F C 1.882 177.625 175.800 -0.095 0.000 1.083 278 F CA 0.919 58.517 58.000 -0.669 0.000 1.395 278 F CB -1.173 37.560 39.000 -0.446 0.000 1.056 278 F HN 0.619 nan 8.300 nan 0.000 0.529 279 E N 0.473 120.207 120.200 -0.776 0.000 2.333 279 E HA -0.153 4.168 4.350 -0.048 0.000 0.198 279 E C 0.813 177.357 176.600 -0.092 0.000 1.007 279 E CA 1.079 57.257 56.400 -0.369 0.000 0.845 279 E CB -0.345 29.056 29.700 -0.498 0.000 0.766 279 E HN 0.600 nan 8.360 nan 0.000 0.507 280 D N 0.084 120.462 120.400 -0.037 0.000 2.325 280 D HA 0.059 4.670 4.640 -0.048 0.000 0.225 280 D C 1.290 177.701 176.300 0.185 0.000 1.096 280 D CA 0.542 54.594 54.000 0.087 0.000 0.844 280 D CB 0.485 41.362 40.800 0.129 0.000 0.925 280 D HN 0.181 nan 8.370 nan 0.000 0.513 281 G N 2.680 111.618 108.800 0.231 0.000 2.699 281 G HA2 -0.479 3.452 3.960 -0.048 0.000 0.351 281 G HA3 -0.479 3.452 3.960 -0.048 0.000 0.351 281 G C 1.369 176.436 174.900 0.279 0.000 1.191 281 G CA 1.083 46.326 45.100 0.239 0.000 0.953 281 G HN 0.343 nan 8.290 nan 0.000 0.557 282 R N 0.484 121.078 120.500 0.157 0.000 2.120 282 R HA 0.137 4.449 4.340 -0.048 0.000 0.234 282 R C 2.608 179.087 176.300 0.297 0.000 1.123 282 R CA 2.167 58.364 56.100 0.161 0.000 0.975 282 R CB -0.878 29.506 30.300 0.141 0.000 0.866 282 R HN 0.614 nan 8.270 nan 0.000 0.446 283 L N -0.410 121.059 121.223 0.410 0.000 2.083 283 L HA -0.148 4.163 4.340 -0.048 0.000 0.209 283 L C 1.849 178.833 176.870 0.190 0.000 1.083 283 L CA 1.782 56.852 54.840 0.384 0.000 0.752 283 L CB -0.812 41.509 42.059 0.437 0.000 0.899 283 L HN 0.272 nan 8.230 nan 0.000 0.433 284 Y N 0.288 120.669 120.300 0.135 0.000 2.200 284 Y HA -0.231 4.292 4.550 -0.046 0.000 0.290 284 Y C 2.335 178.305 175.900 0.116 0.000 1.137 284 Y CA 1.866 60.031 58.100 0.107 0.000 1.163 284 Y CB -0.295 38.298 38.460 0.221 0.000 0.988 284 Y HN 0.313 nan 8.280 nan 0.000 0.518 285 D N 0.081 120.637 120.400 0.260 0.000 2.092 285 D HA -0.219 4.393 4.640 -0.048 0.000 0.193 285 D C 2.333 178.669 176.300 0.060 0.000 0.994 285 D CA 1.854 55.955 54.000 0.167 0.000 0.828 285 D CB -0.479 40.312 40.800 -0.015 0.000 0.963 285 D HN 0.373 nan 8.370 nan 0.000 0.450 286 L N 0.714 121.951 121.223 0.023 0.000 2.046 286 L HA -0.162 4.150 4.340 -0.048 0.000 0.208 286 L C 2.645 179.391 176.870 -0.206 0.000 1.077 286 L CA 1.196 56.055 54.840 0.031 0.000 0.747 286 L CB -0.525 41.628 42.059 0.156 0.000 0.896 286 L HN -0.031 nan 8.230 nan 0.000 0.432 287 A N 0.107 122.539 122.820 -0.646 0.000 1.902 287 A HA -0.211 4.080 4.320 -0.048 0.000 0.217 287 A C 2.126 179.549 177.584 -0.268 0.000 1.181 287 A CA 1.808 53.316 52.037 -0.881 0.000 0.623 287 A CB -0.618 17.890 19.000 -0.819 0.000 0.818 287 A HN 0.459 nan 8.150 nan 0.000 0.443 288 N N 0.072 118.627 118.700 -0.242 0.000 2.120 288 N HA -0.123 4.588 4.740 -0.048 0.000 0.188 288 N C 1.764 177.297 175.510 0.037 0.000 1.024 288 N CA 1.641 54.621 53.050 -0.116 0.000 0.852 288 N CB -0.263 38.121 38.487 -0.172 0.000 1.003 288 N HN 0.273 nan 8.380 nan 0.000 0.424 289 V N 1.265 121.222 119.914 0.072 0.000 2.407 289 V HA -0.221 3.871 4.120 -0.048 0.000 0.248 289 V C 2.017 178.185 176.094 0.124 0.000 1.055 289 V CA 1.369 63.726 62.300 0.094 0.000 1.049 289 V CB -0.646 31.253 31.823 0.128 0.000 0.662 289 V HN 0.193 nan 8.190 nan 0.000 0.455 290 F N 0.365 120.369 119.950 0.090 0.000 2.084 290 F HA -0.218 4.278 4.527 -0.052 0.000 0.296 290 F C 2.447 178.427 175.800 0.299 0.000 1.111 290 F CA 2.389 60.514 58.000 0.208 0.000 1.224 290 F CB -0.335 38.786 39.000 0.202 0.000 0.991 290 F HN 0.103 nan 8.300 nan 0.000 0.471 291 M N 0.171 119.916 119.600 0.243 0.000 2.082 291 M HA -0.247 4.204 4.480 -0.048 0.000 0.258 291 M C 1.911 178.342 176.300 0.219 0.000 1.069 291 M CA 2.098 57.587 55.300 0.315 0.000 1.102 291 M CB -0.533 32.282 32.600 0.359 0.000 1.336 291 M HN 0.340 nan 8.290 nan 0.000 0.404 292 L N -0.059 121.261 121.223 0.161 0.000 2.201 292 L HA -0.082 4.230 4.340 -0.048 0.000 0.212 292 L C 2.694 179.705 176.870 0.235 0.000 1.105 292 L CA 0.897 55.842 54.840 0.175 0.000 0.775 292 L CB -0.857 41.282 42.059 0.133 0.000 0.913 292 L HN 0.451 nan 8.230 nan 0.000 0.440 293 A N -1.205 121.718 122.820 0.172 0.000 1.943 293 A HA -0.102 4.189 4.320 -0.048 0.000 0.213 293 A C 0.938 178.799 177.584 0.463 0.000 1.181 293 A CA 0.107 52.297 52.037 0.256 0.000 0.653 293 A CB -0.363 18.518 19.000 -0.197 0.000 0.833 293 A HN 0.284 nan 8.150 nan 0.000 0.451 294 Y N 1.802 122.183 120.300 0.136 0.000 2.442 294 Y HA 0.236 4.753 4.550 -0.056 0.000 0.330 294 Y C -1.766 174.287 175.900 0.255 0.000 1.129 294 Y CA -1.762 56.375 58.100 0.062 0.000 1.365 294 Y CB 0.958 39.157 38.460 -0.435 0.000 1.233 294 Y HN 0.144 nan 8.280 nan 0.000 0.529 295 P HA -0.026 nan 4.420 nan 0.000 0.228 295 P C -1.517 175.957 177.300 0.290 0.000 1.748 295 P CA 0.631 63.897 63.100 0.278 0.000 0.909 295 P CB -0.696 31.144 31.700 0.233 0.000 1.882 296 Y N 0.933 121.404 120.300 0.285 0.000 2.391 296 Y HA 0.501 5.028 4.550 -0.037 0.000 0.341 296 Y C 0.695 176.724 175.900 0.216 0.000 0.965 296 Y CA 0.471 58.747 58.100 0.293 0.000 1.067 296 Y CB 1.568 40.357 38.460 0.549 0.000 1.199 296 Y HN 0.492 nan 8.280 nan 0.000 0.450 297 G N 3.372 111.760 108.800 -0.686 0.000 2.806 297 G HA2 -0.331 3.601 3.960 -0.048 0.000 0.236 297 G HA3 -0.331 3.601 3.960 -0.048 0.000 0.236 297 G C -1.811 173.031 174.900 -0.097 0.000 1.387 297 G CA -0.100 44.707 45.100 -0.487 0.000 0.884 297 G HN 1.008 nan 8.290 nan 0.000 0.560 298 Y N 3.142 123.332 120.300 -0.184 0.000 2.491 298 Y HA 0.563 5.084 4.550 -0.049 0.000 0.334 298 Y C -1.805 174.130 175.900 0.057 0.000 0.969 298 Y CA -3.044 55.035 58.100 -0.034 0.000 1.241 298 Y CB 1.137 39.563 38.460 -0.057 0.000 1.105 298 Y HN 0.494 nan 8.280 nan 0.000 0.503 299 P HA 0.205 nan 4.420 nan 0.000 0.276 299 P C -0.846 176.260 177.300 -0.324 0.000 1.230 299 P CA -0.226 62.828 63.100 -0.076 0.000 0.776 299 P CB 1.218 32.933 31.700 0.024 0.000 0.888 300 R N 2.986 123.188 120.500 -0.497 0.000 2.388 300 R HA 0.375 4.687 4.340 -0.048 0.000 0.314 300 R C -0.947 175.108 176.300 -0.407 0.000 0.959 300 R CA -0.765 54.762 56.100 -0.955 0.000 0.851 300 R CB 1.031 30.474 30.300 -1.428 0.000 1.168 300 R HN 0.236 nan 8.270 nan 0.000 0.472 301 V N 5.586 125.346 119.914 -0.256 0.000 2.637 301 V HA 0.092 4.184 4.120 -0.048 0.000 0.296 301 V C 0.631 176.659 176.094 -0.111 0.000 1.046 301 V CA -0.060 62.198 62.300 -0.070 0.000 1.066 301 V CB 1.059 32.948 31.823 0.110 0.000 0.968 301 V HN 0.749 nan 8.190 nan 0.000 0.483 302 M N 4.718 124.305 119.600 -0.021 0.000 2.277 302 M HA 0.440 4.891 4.480 -0.048 0.000 0.350 302 M C -0.122 176.175 176.300 -0.006 0.000 1.180 302 M CA 0.526 55.819 55.300 -0.012 0.000 1.103 302 M CB 1.378 34.012 32.600 0.056 0.000 1.577 302 M HN 0.615 nan 8.290 nan 0.000 0.459 303 S N 3.022 118.691 115.700 -0.052 0.000 2.756 303 S HA 0.779 5.221 4.470 -0.048 0.000 0.303 303 S C -0.971 173.703 174.600 0.122 0.000 1.135 303 S CA -0.464 57.742 58.200 0.011 0.000 1.066 303 S CB 0.307 63.428 63.200 -0.132 0.000 1.008 303 S HN 0.897 nan 8.310 nan 0.000 0.482 304 S N 3.581 119.344 115.700 0.105 0.000 2.855 304 S HA 0.886 5.327 4.470 -0.048 0.000 0.308 304 S C -1.104 173.546 174.600 0.084 0.000 1.077 304 S CA -0.772 57.497 58.200 0.115 0.000 0.896 304 S CB 0.523 63.723 63.200 0.000 0.000 1.339 304 S HN 0.866 nan 8.310 nan 0.000 0.602 305 Y N -1.267 119.023 120.300 -0.018 0.000 2.581 305 Y HA 0.697 5.219 4.550 -0.047 0.000 0.345 305 Y C -1.131 174.633 175.900 -0.226 0.000 1.036 305 Y CA -1.418 56.536 58.100 -0.244 0.000 1.042 305 Y CB 0.426 38.615 38.460 -0.451 0.000 1.289 305 Y HN 0.565 nan 8.280 nan 0.000 0.471 306 D N 2.236 122.554 120.400 -0.136 0.000 2.338 306 D HA 0.053 4.665 4.640 -0.048 0.000 0.255 306 D C 0.035 176.160 176.300 -0.291 0.000 1.237 306 D CA -0.294 53.557 54.000 -0.248 0.000 0.883 306 D CB 0.221 40.812 40.800 -0.349 0.000 1.087 306 D HN 0.573 nan 8.370 nan 0.000 0.485 307 F N 2.056 121.969 119.950 -0.063 0.000 2.773 307 F HA 0.215 4.713 4.527 -0.049 0.000 0.304 307 F C 0.735 176.556 175.800 0.035 0.000 1.129 307 F CA -0.675 57.364 58.000 0.065 0.000 1.378 307 F CB -0.761 38.364 39.000 0.208 0.000 1.095 307 F HN 0.312 nan 8.300 nan 0.000 0.565 308 H N 0.385 119.398 119.070 -0.096 0.000 2.591 308 H HA -0.160 4.368 4.556 -0.047 0.000 0.325 308 H C 1.696 177.033 175.328 0.014 0.000 1.096 308 H CA 0.414 56.429 56.048 -0.055 0.000 1.108 308 H CB -1.631 28.142 29.762 0.019 0.000 1.590 308 H HN 0.766 nan 8.280 nan 0.000 0.399 309 G N 0.606 109.402 108.800 -0.007 0.000 2.200 309 G HA2 -0.347 3.585 3.960 -0.048 0.000 0.268 309 G HA3 -0.347 3.585 3.960 -0.048 0.000 0.268 309 G C 0.104 175.206 174.900 0.336 0.000 0.986 309 G CA 0.804 45.998 45.100 0.158 0.000 0.677 309 G HN 0.723 nan 8.290 nan 0.000 0.532 310 D N 0.441 121.128 120.400 0.478 0.000 2.473 310 D HA 0.469 5.081 4.640 -0.048 0.000 0.226 310 D C 1.828 178.439 176.300 0.517 0.000 1.089 310 D CA 0.281 54.538 54.000 0.430 0.000 0.883 310 D CB 0.357 41.359 40.800 0.337 0.000 1.029 310 D HN 0.183 nan 8.370 nan 0.000 0.517 311 T N -0.018 114.774 114.554 0.396 0.000 3.098 311 T HA -0.086 4.236 4.350 -0.048 0.000 0.266 311 T C 0.884 175.904 174.700 0.534 0.000 1.145 311 T CA 0.658 62.910 62.100 0.254 0.000 1.092 311 T CB 0.232 69.230 68.868 0.217 0.000 0.908 311 T HN 0.173 nan 8.240 nan 0.000 0.526 312 D N 1.397 122.094 120.400 0.495 0.000 2.338 312 D HA 0.332 4.943 4.640 -0.048 0.000 0.208 312 D C 1.228 177.708 176.300 0.299 0.000 0.997 312 D CA 0.313 54.604 54.000 0.484 0.000 0.880 312 D CB -0.116 40.940 40.800 0.426 0.000 0.980 312 D HN 0.593 nan 8.370 nan 0.000 0.509 313 A N 0.995 124.017 122.820 0.338 0.000 2.555 313 A HA 0.425 4.716 4.320 -0.048 0.000 0.233 313 A C 1.056 178.835 177.584 0.326 0.000 1.060 313 A CA 0.679 52.870 52.037 0.257 0.000 0.759 313 A CB 0.146 19.318 19.000 0.285 0.000 0.995 313 A HN 0.152 nan 8.150 nan 0.000 0.506 314 G N 0.297 109.147 108.800 0.083 0.000 2.525 314 G HA2 0.528 4.460 3.960 -0.048 0.000 0.287 314 G HA3 0.528 4.460 3.960 -0.048 0.000 0.287 314 G C 0.620 175.268 174.900 -0.421 0.000 1.350 314 G CA -0.143 44.947 45.100 -0.015 0.000 1.039 314 G HN 1.215 nan 8.290 nan 0.000 0.513 315 G N -0.863 107.443 108.800 -0.824 0.000 2.611 315 G HA2 0.465 4.396 3.960 -0.048 0.000 0.273 315 G HA3 0.465 4.396 3.960 -0.048 0.000 0.273 315 G C -2.240 172.035 174.900 -1.041 0.000 1.305 315 G CA -0.615 43.483 45.100 -1.671 0.000 1.010 315 G HN 0.508 nan 8.290 nan 0.000 0.509 316 P HA 0.074 nan 4.420 nan 0.000 0.269 316 P C 0.458 177.541 177.300 -0.362 0.000 1.217 316 P CA -0.314 62.354 63.100 -0.720 0.000 0.783 316 P CB 0.532 31.628 31.700 -1.008 0.000 0.898 317 N N -0.357 118.212 118.700 -0.218 0.000 2.398 317 N HA 0.033 4.745 4.740 -0.048 0.000 0.188 317 N C 0.146 175.617 175.510 -0.065 0.000 1.122 317 N CA 0.448 53.425 53.050 -0.122 0.000 0.866 317 N CB -0.025 38.404 38.487 -0.097 0.000 0.970 317 N HN 0.245 nan 8.380 nan 0.000 0.462 318 V N -1.155 118.735 119.914 -0.040 0.000 2.815 318 V HA 0.651 4.743 4.120 -0.048 0.000 0.314 318 V C -2.529 173.655 176.094 0.151 0.000 1.064 318 V CA -2.257 60.056 62.300 0.022 0.000 0.952 318 V CB 2.318 34.144 31.823 0.005 0.000 1.020 318 V HN -0.173 nan 8.190 nan 0.000 0.439 319 P HA 0.289 nan 4.420 nan 0.000 0.276 319 P C 0.911 178.058 177.300 -0.255 0.000 1.261 319 P CA -0.241 62.805 63.100 -0.090 0.000 0.800 319 P CB 1.705 33.331 31.700 -0.124 0.000 1.066 320 V N 0.168 119.597 119.914 -0.808 0.000 2.261 320 V HA -0.151 3.941 4.120 -0.048 0.000 0.246 320 V C 1.287 176.979 176.094 -0.671 0.000 1.047 320 V CA 1.679 63.348 62.300 -1.051 0.000 1.015 320 V CB -1.397 29.418 31.823 -1.681 0.000 0.642 320 V HN 0.556 nan 8.190 nan 0.000 0.446 321 H N 1.275 120.159 119.070 -0.310 0.000 2.821 321 H HA 0.294 4.822 4.556 -0.048 0.000 0.262 321 H C -0.415 174.845 175.328 -0.114 0.000 1.402 321 H CA -0.244 55.709 56.048 -0.158 0.000 1.293 321 H CB -0.066 29.630 29.762 -0.110 0.000 1.533 321 H HN 0.233 nan 8.280 nan 0.000 0.528 322 N N 2.809 121.488 118.700 -0.035 0.000 2.589 322 N HA 0.010 4.722 4.740 -0.048 0.000 0.232 322 N C -0.514 174.996 175.510 0.000 0.000 1.015 322 N CA -0.423 52.615 53.050 -0.020 0.000 0.931 322 N CB -0.166 38.300 38.487 -0.034 0.000 1.150 322 N HN 0.496 nan 8.380 nan 0.000 0.512 323 N N 2.934 121.641 118.700 0.012 0.000 2.688 323 N HA -0.232 4.479 4.740 -0.048 0.000 0.258 323 N C 0.710 176.232 175.510 0.020 0.000 1.016 323 N CA 0.627 53.685 53.050 0.013 0.000 0.747 323 N CB -0.919 37.572 38.487 0.006 0.000 0.895 323 N HN 0.884 nan 8.380 nan 0.000 0.543 324 G N -0.956 107.865 108.800 0.035 0.000 2.245 324 G HA2 -0.366 3.565 3.960 -0.048 0.000 0.264 324 G HA3 -0.366 3.565 3.960 -0.048 0.000 0.264 324 G C -0.116 174.807 174.900 0.038 0.000 0.985 324 G CA 0.602 45.727 45.100 0.042 0.000 0.625 324 G HN 0.581 nan 8.290 nan 0.000 0.536 325 N N 0.061 118.772 118.700 0.019 0.000 2.419 325 N HA 0.575 5.287 4.740 -0.048 0.000 0.277 325 N C -0.457 175.029 175.510 -0.041 0.000 1.006 325 N CA -0.573 52.477 53.050 -0.000 0.000 0.923 325 N CB 1.864 40.347 38.487 -0.006 0.000 1.140 325 N HN 0.211 nan 8.380 nan 0.000 0.488 326 L N 2.419 123.608 121.223 -0.057 0.000 2.295 326 L HA 0.183 4.494 4.340 -0.048 0.000 0.288 326 L C 0.103 176.861 176.870 -0.186 0.000 1.079 326 L CA -0.019 54.723 54.840 -0.164 0.000 0.830 326 L CB 0.169 42.150 42.059 -0.130 0.000 1.200 326 L HN 0.486 nan 8.230 nan 0.000 0.438 327 E N 4.485 124.561 120.200 -0.207 0.000 2.515 327 E HA 0.090 4.412 4.350 -0.048 0.000 0.315 327 E C -0.494 176.022 176.600 -0.140 0.000 1.523 327 E CA 0.059 56.397 56.400 -0.104 0.000 1.704 327 E CB -0.268 29.448 29.700 0.026 0.000 1.395 327 E HN 0.522 nan 8.360 nan 0.000 0.490 328 c N -0.359 118.027 118.600 -0.357 0.000 2.470 328 c HA 0.399 4.940 4.570 -0.048 0.000 0.341 328 c C 0.950 174.671 174.090 -0.615 0.000 1.190 328 c CA -0.545 55.370 56.329 -0.690 0.000 1.904 328 c CB -0.158 41.475 42.510 -1.462 0.000 2.354 328 c HN 0.723 nan 8.230 nan 0.000 0.509 329 F N -0.970 119.065 119.950 0.142 0.000 2.778 329 F HA -0.286 4.212 4.527 -0.048 0.000 0.399 329 F C 1.083 176.928 175.800 0.075 0.000 0.604 329 F CA 0.953 59.033 58.000 0.133 0.000 1.106 329 F CB -2.067 36.971 39.000 0.063 0.000 1.643 329 F HN 0.726 nan 8.300 nan 0.000 0.290 330 A N -0.307 122.602 122.820 0.148 0.000 3.623 330 A HA 0.679 4.970 4.320 -0.048 0.000 0.157 330 A C 1.630 179.253 177.584 0.065 0.000 1.850 330 A CA 0.557 52.653 52.037 0.099 0.000 1.186 330 A CB -0.498 18.537 19.000 0.060 0.000 1.824 330 A HN 0.138 nan 8.150 nan 0.000 0.710 331 S N 0.563 116.293 115.700 0.050 0.000 2.605 331 S HA 0.087 4.528 4.470 -0.048 0.000 0.217 331 S C 0.834 175.434 174.600 0.001 0.000 0.958 331 S CA -0.168 58.080 58.200 0.080 0.000 0.919 331 S CB -0.462 62.833 63.200 0.157 0.000 0.780 331 S HN 0.532 nan 8.310 nan 0.000 0.507 332 N N 0.286 118.929 118.700 -0.094 0.000 2.137 332 N HA 0.230 4.941 4.740 -0.048 0.000 0.170 332 N C -0.422 174.869 175.510 -0.365 0.000 1.308 332 N CA -0.083 52.787 53.050 -0.300 0.000 1.065 332 N CB -0.334 37.977 38.487 -0.293 0.000 1.282 332 N HN 0.235 nan 8.380 nan 0.000 0.393 333 W N 2.250 123.466 121.300 -0.139 0.000 2.238 333 W HA 0.311 4.942 4.660 -0.049 0.000 0.321 333 W C 1.390 177.843 176.519 -0.109 0.000 1.293 333 W CA -0.575 56.700 57.345 -0.118 0.000 1.204 333 W CB 0.734 30.030 29.460 -0.274 0.000 1.167 333 W HN 0.088 nan 8.180 nan 0.000 0.553 334 K N 1.886 122.349 120.400 0.107 0.000 2.186 334 K HA 0.009 4.300 4.320 -0.048 0.000 0.202 334 K C 0.763 177.509 176.600 0.244 0.000 1.052 334 K CA 0.369 56.694 56.287 0.063 0.000 0.965 334 K CB -0.933 31.358 32.500 -0.348 0.000 0.746 334 K HN 0.676 nan 8.250 nan 0.000 0.457 335 c N 2.376 121.117 118.600 0.236 0.000 3.727 335 c HA -0.105 4.436 4.570 -0.048 0.000 0.293 335 c C 1.208 175.292 174.090 -0.010 0.000 1.339 335 c CA 0.225 56.663 56.329 0.181 0.000 2.150 335 c CB -2.714 39.783 42.510 -0.022 0.000 1.383 335 c HN 0.468 nan 8.230 nan 0.000 0.614 336 E N 0.445 120.500 120.200 -0.241 0.000 2.204 336 E HA -0.171 4.150 4.350 -0.048 0.000 0.195 336 E C 1.993 178.433 176.600 -0.267 0.000 0.990 336 E CA 1.522 57.416 56.400 -0.843 0.000 0.821 336 E CB -0.174 29.097 29.700 -0.715 0.000 0.750 336 E HN 0.983 nan 8.360 nan 0.000 0.477 337 H N -0.015 119.010 119.070 -0.075 0.000 2.545 337 H HA 0.088 4.615 4.556 -0.048 0.000 0.282 337 H C 1.310 176.785 175.328 0.245 0.000 1.020 337 H CA 0.837 56.929 56.048 0.073 0.000 1.243 337 H CB -0.026 29.611 29.762 -0.209 0.000 1.377 337 H HN 0.103 nan 8.280 nan 0.000 0.581 338 R N -0.632 119.704 120.500 -0.273 0.000 2.290 338 R HA 0.040 4.351 4.340 -0.048 0.000 0.197 338 R C -0.197 176.322 176.300 0.365 0.000 0.913 338 R CA -0.440 55.605 56.100 -0.091 0.000 1.040 338 R CB 0.220 30.359 30.300 -0.268 0.000 0.992 338 R HN 0.102 nan 8.270 nan 0.000 0.500 339 W N 2.591 123.966 121.300 0.126 0.000 2.417 339 W HA -0.060 4.571 4.660 -0.049 0.000 0.332 339 W C 1.730 178.361 176.519 0.187 0.000 1.413 339 W CA -0.199 57.219 57.345 0.121 0.000 1.299 339 W CB 0.003 29.575 29.460 0.186 0.000 1.304 339 W HN 0.127 nan 8.180 nan 0.000 0.565 340 S N 2.687 118.577 115.700 0.316 0.000 2.378 340 S HA -0.391 4.050 4.470 -0.048 0.000 0.229 340 S C 1.599 176.368 174.600 0.282 0.000 1.052 340 S CA 1.965 60.323 58.200 0.263 0.000 1.084 340 S CB -1.123 62.180 63.200 0.172 0.000 0.950 340 S HN 0.504 nan 8.310 nan 0.000 0.440 341 Y N 1.933 122.342 120.300 0.181 0.000 2.165 341 Y HA 0.043 4.563 4.550 -0.050 0.000 0.286 341 Y C 2.443 178.449 175.900 0.177 0.000 1.155 341 Y CA 0.792 58.988 58.100 0.159 0.000 1.164 341 Y CB -0.617 37.937 38.460 0.157 0.000 0.978 341 Y HN 0.283 nan 8.280 nan 0.000 0.513 342 I N -0.884 119.934 120.570 0.414 0.000 2.202 342 I HA -0.274 3.867 4.170 -0.048 0.000 0.242 342 I C 2.565 178.848 176.117 0.277 0.000 1.091 342 I CA 1.144 62.627 61.300 0.304 0.000 1.368 342 I CB -0.711 37.470 38.000 0.302 0.000 1.058 342 I HN 0.144 nan 8.210 nan 0.000 0.410 343 A N 1.032 124.057 122.820 0.341 0.000 1.933 343 A HA -0.114 4.177 4.320 -0.048 0.000 0.218 343 A C 2.410 180.097 177.584 0.172 0.000 1.175 343 A CA 1.852 54.080 52.037 0.320 0.000 0.628 343 A CB -1.370 17.906 19.000 0.460 0.000 0.814 343 A HN 0.477 nan 8.150 nan 0.000 0.444 344 G N -0.567 108.326 108.800 0.155 0.000 2.422 344 G HA2 0.041 3.973 3.960 -0.048 0.000 0.218 344 G HA3 0.041 3.973 3.960 -0.048 0.000 0.218 344 G C 1.499 176.462 174.900 0.106 0.000 1.146 344 G CA 1.192 46.347 45.100 0.093 0.000 0.769 344 G HN 0.684 nan 8.290 nan 0.000 0.547 345 G N 0.458 109.320 108.800 0.105 0.000 2.422 345 G HA2 -0.143 3.789 3.960 -0.048 0.000 0.218 345 G HA3 -0.143 3.789 3.960 -0.048 0.000 0.218 345 G C 1.760 176.740 174.900 0.133 0.000 1.146 345 G CA 1.174 46.337 45.100 0.104 0.000 0.769 345 G HN 0.316 nan 8.290 nan 0.000 0.547 346 V N 1.203 121.152 119.914 0.059 0.000 2.343 346 V HA -0.170 3.921 4.120 -0.048 0.000 0.247 346 V C 2.489 178.560 176.094 -0.039 0.000 1.051 346 V CA 2.257 64.526 62.300 -0.052 0.000 1.036 346 V CB -0.415 31.220 31.823 -0.315 0.000 0.654 346 V HN 0.429 nan 8.190 nan 0.000 0.451 347 D N -0.367 120.038 120.400 0.008 0.000 2.123 347 D HA -0.251 4.360 4.640 -0.048 0.000 0.196 347 D C 1.936 178.234 176.300 -0.003 0.000 0.992 347 D CA 1.508 55.518 54.000 0.016 0.000 0.833 347 D CB -0.226 40.643 40.800 0.116 0.000 0.954 347 D HN 0.383 nan 8.370 nan 0.000 0.455 348 F N 1.027 120.961 119.950 -0.027 0.000 2.095 348 F HA -0.102 4.396 4.527 -0.049 0.000 0.298 348 F C 2.494 178.197 175.800 -0.162 0.000 1.104 348 F CA 1.672 59.649 58.000 -0.039 0.000 1.232 348 F CB -0.259 38.747 39.000 0.009 0.000 0.987 348 F HN -0.163 nan 8.300 nan 0.000 0.475 349 R N 0.491 121.019 120.500 0.047 0.000 2.081 349 R HA -0.187 4.124 4.340 -0.048 0.000 0.235 349 R C 2.020 178.165 176.300 -0.258 0.000 1.131 349 R CA 2.040 58.079 56.100 -0.100 0.000 0.960 349 R CB -0.584 29.759 30.300 0.072 0.000 0.856 349 R HN 0.477 nan 8.270 nan 0.000 0.436 350 N N -0.148 118.434 118.700 -0.197 0.000 2.223 350 N HA -0.141 4.571 4.740 -0.048 0.000 0.185 350 N C 0.528 175.849 175.510 -0.315 0.000 1.016 350 N CA 1.265 54.193 53.050 -0.203 0.000 0.863 350 N CB -0.073 38.317 38.487 -0.161 0.000 0.983 350 N HN 0.292 nan 8.380 nan 0.000 0.429 351 N N -0.946 117.458 118.700 -0.494 0.000 2.235 351 N HA 0.036 4.748 4.740 -0.048 0.000 0.209 351 N C 0.238 175.408 175.510 -0.567 0.000 1.122 351 N CA 0.291 52.993 53.050 -0.580 0.000 0.845 351 N CB 0.802 38.676 38.487 -1.021 0.000 1.004 351 N HN 0.212 nan 8.380 nan 0.000 0.499 352 T N -4.597 109.580 114.554 -0.629 0.000 3.058 352 T HA 0.350 4.671 4.350 -0.048 0.000 0.278 352 T C 1.564 175.816 174.700 -0.747 0.000 0.974 352 T CA -0.188 61.514 62.100 -0.664 0.000 0.893 352 T CB 0.280 68.620 68.868 -0.881 0.000 1.138 352 T HN 0.034 nan 8.240 nan 0.000 0.529 353 A N 2.848 125.255 122.820 -0.688 0.000 2.234 353 A HA -0.055 4.236 4.320 -0.048 0.000 0.216 353 A C 1.846 179.161 177.584 -0.449 0.000 1.167 353 A CA 1.426 53.016 52.037 -0.746 0.000 0.698 353 A CB -0.630 18.260 19.000 -0.183 0.000 0.779 353 A HN 0.708 nan 8.150 nan 0.000 0.475 354 D N -1.579 118.616 120.400 -0.342 0.000 2.328 354 D HA 0.039 4.650 4.640 -0.048 0.000 0.221 354 D C 0.069 176.280 176.300 -0.147 0.000 1.072 354 D CA -0.021 53.889 54.000 -0.149 0.000 0.850 354 D CB -0.207 40.529 40.800 -0.107 0.000 0.922 354 D HN 0.197 nan 8.370 nan 0.000 0.516 355 N N 0.356 118.866 118.700 -0.316 0.000 2.701 355 N HA 0.052 4.764 4.740 -0.048 0.000 0.258 355 N C -1.513 173.851 175.510 -0.244 0.000 1.262 355 N CA -0.425 52.521 53.050 -0.173 0.000 0.780 355 N CB 0.067 38.477 38.487 -0.127 0.000 1.380 355 N HN 0.027 nan 8.380 nan 0.000 0.548 356 W N 2.518 123.802 121.300 -0.028 0.000 3.285 356 W HA 0.515 5.143 4.660 -0.053 0.000 0.426 356 W C 0.855 177.355 176.519 -0.031 0.000 0.957 356 W CA -0.357 56.969 57.345 -0.032 0.000 1.932 356 W CB 0.065 29.501 29.460 -0.041 0.000 0.961 356 W HN 0.402 nan 8.180 nan 0.000 0.832 357 A N -0.087 122.798 122.820 0.108 0.000 2.330 357 A HA 0.782 5.073 4.320 -0.048 0.000 0.329 357 A C -0.847 176.784 177.584 0.079 0.000 1.135 357 A CA -0.643 51.444 52.037 0.083 0.000 0.817 357 A CB 1.211 20.261 19.000 0.082 0.000 1.269 357 A HN -0.083 nan 8.150 nan 0.000 0.469 358 V N 2.033 121.986 119.914 0.066 0.000 2.328 358 V HA 0.506 4.597 4.120 -0.048 0.000 0.278 358 V C 0.325 176.548 176.094 0.215 0.000 1.021 358 V CA -0.050 62.329 62.300 0.132 0.000 0.838 358 V CB 0.996 32.806 31.823 -0.022 0.000 0.999 358 V HN 1.070 nan 8.190 nan 0.000 0.447 359 T N 1.370 116.097 114.554 0.288 0.000 2.918 359 T HA 0.446 4.767 4.350 -0.048 0.000 0.286 359 T C 0.242 175.148 174.700 0.344 0.000 1.026 359 T CA -0.752 61.507 62.100 0.265 0.000 1.031 359 T CB 1.171 70.163 68.868 0.206 0.000 1.046 359 T HN 0.560 nan 8.240 nan 0.000 0.479 360 N N 1.217 120.102 118.700 0.308 0.000 2.688 360 N HA -0.136 4.575 4.740 -0.048 0.000 0.258 360 N C -0.561 175.209 175.510 0.434 0.000 1.016 360 N CA 0.449 53.700 53.050 0.335 0.000 0.747 360 N CB -0.533 38.136 38.487 0.303 0.000 0.895 360 N HN 0.793 nan 8.380 nan 0.000 0.543 361 W N 0.791 122.254 121.300 0.273 0.000 2.253 361 W HA 0.314 5.004 4.660 0.050 0.000 0.322 361 W C -0.204 176.507 176.519 0.320 0.000 1.342 361 W CA -0.352 57.175 57.345 0.303 0.000 1.218 361 W CB 0.359 29.939 29.460 0.199 0.000 1.205 361 W HN 0.373 nan 8.180 nan 0.000 0.551 362 W N 7.953 129.107 121.300 -0.243 0.000 3.032 362 W HA 0.393 5.050 4.660 -0.005 0.000 0.335 362 W C -1.593 174.776 176.519 -0.250 0.000 1.154 362 W CA -0.582 56.713 57.345 -0.083 0.000 1.204 362 W CB 1.152 30.592 29.460 -0.034 0.000 1.416 362 W HN 0.462 nan 8.180 nan 0.000 0.521 363 D N 1.638 121.198 120.400 -1.401 0.000 2.622 363 D HA 0.196 4.807 4.640 -0.048 0.000 0.255 363 D C -0.477 174.888 176.300 -1.559 0.000 1.246 363 D CA -0.708 52.496 54.000 -1.327 0.000 0.795 363 D CB 0.992 41.580 40.800 -0.352 0.000 1.369 363 D HN 0.289 nan 8.370 nan 0.000 0.425 364 N N 0.440 118.532 118.700 -1.014 0.000 2.327 364 N HA 0.034 4.745 4.740 -0.048 0.000 0.231 364 N C 0.500 175.847 175.510 -0.271 0.000 1.130 364 N CA 0.513 53.269 53.050 -0.490 0.000 0.845 364 N CB -0.421 37.957 38.487 -0.182 0.000 1.073 364 N HN 0.942 nan 8.380 nan 0.000 0.496 365 T N -4.141 110.249 114.554 -0.273 0.000 6.974 365 T HA -0.309 4.012 4.350 -0.048 0.000 0.287 365 T C 0.333 174.950 174.700 -0.139 0.000 2.146 365 T CA 1.738 63.758 62.100 -0.134 0.000 3.451 365 T CB -2.308 66.516 68.868 -0.073 0.000 1.630 365 T HN 0.640 nan 8.240 nan 0.000 1.173 366 N N 0.207 118.784 118.700 -0.206 0.000 2.517 366 N HA 0.221 4.932 4.740 -0.048 0.000 0.121 366 N C -0.548 174.765 175.510 -0.328 0.000 1.776 366 N CA -0.165 52.734 53.050 -0.252 0.000 1.255 366 N CB 0.453 38.827 38.487 -0.187 0.000 0.954 366 N HN 0.165 nan 8.380 nan 0.000 0.414 367 N N 1.315 119.840 118.700 -0.292 0.000 2.451 367 N HA 0.206 4.918 4.740 -0.048 0.000 0.264 367 N C -1.244 174.103 175.510 -0.272 0.000 1.167 367 N CA 0.300 53.142 53.050 -0.346 0.000 0.898 367 N CB 0.923 39.194 38.487 -0.361 0.000 1.176 367 N HN 0.379 nan 8.380 nan 0.000 0.507 368 Q N 0.865 120.533 119.800 -0.220 0.000 2.304 368 Q HA 0.573 4.884 4.340 -0.048 0.000 0.270 368 Q C -0.556 175.353 176.000 -0.152 0.000 1.035 368 Q CA -0.571 55.172 55.803 -0.098 0.000 0.781 368 Q CB 2.634 31.415 28.738 0.071 0.000 1.261 368 Q HN 0.303 nan 8.270 nan 0.000 0.444 369 I N -1.848 118.679 120.570 -0.070 0.000 2.994 369 I HA 0.894 5.035 4.170 -0.048 0.000 0.306 369 I C -1.051 175.027 176.117 -0.065 0.000 1.195 369 I CA -0.827 60.361 61.300 -0.186 0.000 1.001 369 I CB 2.653 40.457 38.000 -0.326 0.000 1.244 369 I HN 0.459 nan 8.210 nan 0.000 0.437 370 S N 3.298 118.897 115.700 -0.168 0.000 2.535 370 S HA 0.860 5.302 4.470 -0.048 0.000 0.272 370 S C -1.305 173.200 174.600 -0.158 0.000 1.149 370 S CA -0.519 57.611 58.200 -0.116 0.000 0.888 370 S CB 1.358 64.623 63.200 0.108 0.000 1.110 370 S HN 0.971 nan 8.310 nan 0.000 0.463 371 F N 0.809 120.519 119.950 -0.399 0.000 2.773 371 F HA 0.902 5.408 4.527 -0.035 0.000 0.314 371 F C -0.215 175.211 175.800 -0.625 0.000 1.160 371 F CA -0.422 57.407 58.000 -0.287 0.000 0.920 371 F CB 0.580 39.611 39.000 0.051 0.000 1.323 371 F HN 0.775 nan 8.300 nan 0.000 0.457 372 G N 0.172 108.939 108.800 -0.055 0.000 3.042 372 G HA2 0.642 4.573 3.960 -0.048 0.000 0.278 372 G HA3 0.642 4.573 3.960 -0.048 0.000 0.278 372 G C -1.346 173.691 174.900 0.229 0.000 1.371 372 G CA -1.248 43.812 45.100 -0.066 0.000 1.009 372 G HN 0.581 nan 8.290 nan 0.000 0.523 373 R N 0.298 120.880 120.500 0.137 0.000 2.983 373 R HA 0.417 4.728 4.340 -0.048 0.000 0.300 373 R C 0.894 177.205 176.300 0.018 0.000 1.367 373 R CA -0.032 56.105 56.100 0.060 0.000 1.564 373 R CB 0.060 30.304 30.300 -0.093 0.000 1.314 373 R HN 1.323 nan 8.270 nan 0.000 0.622 374 G N 1.149 109.996 108.800 0.078 0.000 2.564 374 G HA2 -0.402 3.529 3.960 -0.048 0.000 0.273 374 G HA3 -0.402 3.529 3.960 -0.048 0.000 0.273 374 G C 0.641 175.569 174.900 0.047 0.000 1.242 374 G CA 0.410 45.545 45.100 0.058 0.000 0.951 374 G HN 0.439 nan 8.290 nan 0.000 0.564 375 S N -0.687 115.026 115.700 0.022 0.000 2.650 375 S HA 0.307 4.749 4.470 -0.048 0.000 0.219 375 S C 1.992 176.593 174.600 0.002 0.000 0.960 375 S CA 1.370 59.581 58.200 0.019 0.000 0.925 375 S CB 0.356 63.569 63.200 0.020 0.000 0.775 375 S HN 0.879 nan 8.310 nan 0.000 0.525 376 S N 0.821 116.498 115.700 -0.038 0.000 2.425 376 S HA 0.486 4.927 4.470 -0.048 0.000 0.225 376 S C 0.997 175.541 174.600 -0.092 0.000 1.024 376 S CA 0.476 58.623 58.200 -0.089 0.000 0.951 376 S CB 0.138 63.224 63.200 -0.191 0.000 0.796 376 S HN 0.879 nan 8.310 nan 0.000 0.498 377 G N -0.938 107.820 108.800 -0.071 0.000 2.523 377 G HA2 0.551 4.483 3.960 -0.048 0.000 0.291 377 G HA3 0.551 4.483 3.960 -0.048 0.000 0.291 377 G C -2.044 172.963 174.900 0.178 0.000 1.450 377 G CA -0.715 44.396 45.100 0.019 0.000 0.790 377 G HN 0.209 nan 8.290 nan 0.000 0.496 378 H N -1.009 118.145 119.070 0.140 0.000 2.980 378 H HA 0.800 5.328 4.556 -0.048 0.000 0.367 378 H C -0.150 175.090 175.328 -0.147 0.000 1.206 378 H CA -0.561 55.477 56.048 -0.017 0.000 1.126 378 H CB 2.116 31.806 29.762 -0.121 0.000 1.838 378 H HN 0.945 nan 8.280 nan 0.000 0.552 379 M N 1.835 121.090 119.600 -0.576 0.000 2.721 379 M HA 0.901 5.353 4.480 -0.048 0.000 0.271 379 M C -1.923 174.117 176.300 -0.433 0.000 1.259 379 M CA -0.594 54.375 55.300 -0.552 0.000 0.835 379 M CB 1.802 33.866 32.600 -0.893 0.000 1.689 379 M HN 0.623 nan 8.290 nan 0.000 0.470 380 A N 1.244 123.898 122.820 -0.276 0.000 2.577 380 A HA 0.859 5.151 4.320 -0.048 0.000 0.297 380 A C -1.791 175.749 177.584 -0.075 0.000 1.060 380 A CA -0.602 51.347 52.037 -0.146 0.000 0.697 380 A CB 1.232 20.191 19.000 -0.069 0.000 1.281 380 A HN 0.963 nan 8.150 nan 0.000 0.402 381 I N 1.827 122.379 120.570 -0.030 0.000 2.498 381 I HA 0.370 4.511 4.170 -0.048 0.000 0.290 381 I C -0.676 175.423 176.117 -0.031 0.000 1.032 381 I CA -0.732 60.568 61.300 0.000 0.000 1.073 381 I CB 2.405 40.434 38.000 0.048 0.000 1.251 381 I HN 0.662 nan 8.210 nan 0.000 0.426 382 N N 5.668 124.350 118.700 -0.030 0.000 2.479 382 N HA 0.259 4.970 4.740 -0.048 0.000 0.261 382 N C -0.425 174.992 175.510 -0.156 0.000 0.979 382 N CA -0.410 52.608 53.050 -0.053 0.000 0.930 382 N CB 1.323 39.817 38.487 0.012 0.000 1.172 382 N HN 0.571 nan 8.380 nan 0.000 0.499 383 K N 1.944 122.173 120.400 -0.286 0.000 2.478 383 K HA 0.206 4.497 4.320 -0.048 0.000 0.205 383 K C -0.387 175.998 176.600 -0.358 0.000 1.033 383 K CA -0.275 55.667 56.287 -0.574 0.000 1.091 383 K CB 0.341 32.397 32.500 -0.739 0.000 0.844 383 K HN 0.516 nan 8.250 nan 0.000 0.507 384 E N 0.582 120.707 120.200 -0.124 0.000 2.292 384 E HA 0.053 4.375 4.350 -0.048 0.000 0.258 384 E C -0.052 176.625 176.600 0.128 0.000 1.115 384 E CA -0.202 56.196 56.400 -0.004 0.000 0.929 384 E CB 0.787 30.483 29.700 -0.006 0.000 1.161 384 E HN 0.142 nan 8.360 nan 0.000 0.453 385 D N 0.004 120.479 120.400 0.125 0.000 2.339 385 D HA 0.019 4.630 4.640 -0.048 0.000 0.217 385 D C 0.168 176.523 176.300 0.091 0.000 1.050 385 D CA 0.349 54.431 54.000 0.137 0.000 0.856 385 D CB 0.337 41.196 40.800 0.099 0.000 0.922 385 D HN 0.203 nan 8.370 nan 0.000 0.518 386 S N -0.711 115.034 115.700 0.074 0.000 2.566 386 S HA 0.460 4.902 4.470 -0.048 0.000 0.298 386 S C 0.087 174.721 174.600 0.057 0.000 1.083 386 S CA -0.764 57.470 58.200 0.056 0.000 0.978 386 S CB 2.077 65.303 63.200 0.043 0.000 1.073 386 S HN -0.167 nan 8.310 nan 0.000 0.491 387 T N 2.517 117.099 114.554 0.047 0.000 2.940 387 T HA 0.224 4.546 4.350 -0.048 0.000 0.309 387 T C -0.148 174.574 174.700 0.036 0.000 1.056 387 T CA -0.178 61.946 62.100 0.040 0.000 1.137 387 T CB 0.001 68.885 68.868 0.027 0.000 0.976 387 T HN 0.571 nan 8.240 nan 0.000 0.547 388 L N 4.414 125.655 121.223 0.031 0.000 2.261 388 L HA 0.412 4.724 4.340 -0.048 0.000 0.289 388 L C 1.035 177.892 176.870 -0.023 0.000 1.059 388 L CA 0.227 55.083 54.840 0.026 0.000 0.816 388 L CB 0.524 42.607 42.059 0.039 0.000 1.191 388 L HN 0.843 nan 8.230 nan 0.000 0.431 389 T N 1.469 116.000 114.554 -0.038 0.000 3.145 389 T HA 0.536 4.857 4.350 -0.048 0.000 0.281 389 T C 0.660 175.284 174.700 -0.125 0.000 1.003 389 T CA 0.176 62.235 62.100 -0.068 0.000 0.901 389 T CB 0.048 68.894 68.868 -0.037 0.000 1.112 389 T HN 0.673 nan 8.240 nan 0.000 0.535 390 A N 1.686 124.387 122.820 -0.199 0.000 2.466 390 A HA 0.501 4.792 4.320 -0.048 0.000 0.238 390 A C 0.480 177.833 177.584 -0.385 0.000 1.074 390 A CA -0.005 51.827 52.037 -0.341 0.000 0.774 390 A CB -0.102 18.477 19.000 -0.701 0.000 1.015 390 A HN 0.369 nan 8.150 nan 0.000 0.498 391 T N 1.795 116.144 114.554 -0.341 0.000 2.744 391 T HA 0.492 4.814 4.350 -0.048 0.000 0.291 391 T C 0.109 174.580 174.700 -0.381 0.000 0.957 391 T CA -0.108 61.820 62.100 -0.287 0.000 1.002 391 T CB 0.537 69.299 68.868 -0.178 0.000 0.919 391 T HN 1.085 nan 8.240 nan 0.000 0.468 392 V N 1.940 121.631 119.914 -0.371 0.000 2.769 392 V HA 0.757 4.848 4.120 -0.048 0.000 0.312 392 V C -0.461 175.491 176.094 -0.236 0.000 1.058 392 V CA -1.220 60.874 62.300 -0.344 0.000 0.952 392 V CB 1.858 33.493 31.823 -0.313 0.000 1.019 392 V HN 0.635 nan 8.190 nan 0.000 0.445 393 Q N 2.175 121.891 119.800 -0.140 0.000 2.243 393 Q HA 0.697 5.009 4.340 -0.048 0.000 0.252 393 Q C -0.162 175.744 176.000 -0.157 0.000 0.909 393 Q CA 0.399 56.136 55.803 -0.110 0.000 0.922 393 Q CB 1.473 30.204 28.738 -0.012 0.000 1.215 393 Q HN 1.308 nan 8.270 nan 0.000 0.427 394 T N -0.629 113.799 114.554 -0.211 0.000 2.865 394 T HA 0.434 4.755 4.350 -0.048 0.000 0.294 394 T C -0.513 174.148 174.700 -0.066 0.000 1.119 394 T CA -0.795 61.173 62.100 -0.221 0.000 1.007 394 T CB 1.128 69.664 68.868 -0.552 0.000 1.225 394 T HN 0.490 nan 8.240 nan 0.000 0.515 395 D N 0.945 121.350 120.400 0.009 0.000 2.388 395 D HA 0.244 4.856 4.640 -0.048 0.000 0.221 395 D C 0.292 176.595 176.300 0.006 0.000 1.133 395 D CA 0.037 54.048 54.000 0.020 0.000 0.831 395 D CB 0.227 41.059 40.800 0.053 0.000 0.962 395 D HN 0.512 nan 8.370 nan 0.000 0.502 396 M N 0.658 120.238 119.600 -0.034 0.000 2.288 396 M HA 0.409 4.860 4.480 -0.048 0.000 0.334 396 M C 0.515 176.832 176.300 0.029 0.000 1.150 396 M CA -0.644 54.642 55.300 -0.024 0.000 1.118 396 M CB 1.491 33.998 32.600 -0.154 0.000 1.501 396 M HN -0.141 nan 8.290 nan 0.000 0.462 397 A N 2.008 124.897 122.820 0.114 0.000 2.462 397 A HA 0.302 4.594 4.320 -0.048 0.000 0.243 397 A C 0.459 178.152 177.584 0.181 0.000 1.076 397 A CA -0.413 51.698 52.037 0.124 0.000 0.773 397 A CB -0.121 18.950 19.000 0.118 0.000 1.010 397 A HN 0.885 nan 8.150 nan 0.000 0.493 398 S N 1.510 117.270 115.700 0.100 0.000 2.568 398 S HA 0.591 5.032 4.470 -0.048 0.000 0.282 398 S C 0.599 175.263 174.600 0.107 0.000 1.338 398 S CA 0.127 58.385 58.200 0.097 0.000 1.045 398 S CB 0.725 63.947 63.200 0.038 0.000 0.873 398 S HN 2.443 nan 8.310 nan 0.000 0.516 399 G N 1.425 110.299 108.800 0.122 0.000 2.339 399 G HA2 0.266 4.198 3.960 -0.048 0.000 0.275 399 G HA3 0.266 4.198 3.960 -0.048 0.000 0.275 399 G C -2.160 172.774 174.900 0.057 0.000 1.323 399 G CA -1.028 44.081 45.100 0.015 0.000 0.927 399 G HN 0.760 nan 8.290 nan 0.000 0.486 400 Q N -0.262 119.479 119.800 -0.099 0.000 2.333 400 Q HA 0.649 4.961 4.340 -0.048 0.000 0.267 400 Q C -1.584 174.325 176.000 -0.152 0.000 1.012 400 Q CA -0.470 55.319 55.803 -0.023 0.000 0.824 400 Q CB 2.415 31.125 28.738 -0.047 0.000 1.290 400 Q HN 0.523 nan 8.270 nan 0.000 0.449 401 Y N -0.324 119.942 120.300 -0.057 0.000 2.524 401 Y HA 0.408 4.931 4.550 -0.044 0.000 0.344 401 Y C -0.163 175.689 175.900 -0.081 0.000 1.012 401 Y CA -1.085 56.971 58.100 -0.075 0.000 1.068 401 Y CB 1.519 39.934 38.460 -0.074 0.000 1.249 401 Y HN 0.558 nan 8.280 nan 0.000 0.468 402 c N 2.213 120.842 118.600 0.049 0.000 2.527 402 c HA 0.136 4.677 4.570 -0.048 0.000 0.396 402 c C 0.614 174.693 174.090 -0.019 0.000 1.289 402 c CA -0.895 55.429 56.329 -0.010 0.000 2.047 402 c CB -0.263 42.219 42.510 -0.048 0.000 2.568 402 c HN 0.695 nan 8.230 nan 0.000 0.573 403 N N 2.115 120.795 118.700 -0.034 0.000 2.508 403 N HA 0.035 4.747 4.740 -0.048 0.000 0.253 403 N C 1.035 176.495 175.510 -0.083 0.000 1.145 403 N CA -0.190 52.823 53.050 -0.063 0.000 0.973 403 N CB 0.820 39.262 38.487 -0.075 0.000 1.305 403 N HN 0.639 nan 8.380 nan 0.000 0.506 404 V N 1.783 121.658 119.914 -0.065 0.000 3.140 404 V HA -0.135 3.957 4.120 -0.048 0.000 0.269 404 V C 1.587 177.632 176.094 -0.082 0.000 1.149 404 V CA 0.964 63.241 62.300 -0.039 0.000 1.162 404 V CB -0.618 31.234 31.823 0.049 0.000 0.756 404 V HN 0.366 nan 8.190 nan 0.000 0.523 405 L N -0.180 120.930 121.223 -0.188 0.000 2.418 405 L HA 0.223 4.534 4.340 -0.048 0.000 0.218 405 L C 2.260 178.811 176.870 -0.531 0.000 1.125 405 L CA 1.344 55.946 54.840 -0.396 0.000 0.835 405 L CB -0.538 41.200 42.059 -0.535 0.000 0.953 405 L HN 0.379 nan 8.230 nan 0.000 0.454 406 K N -1.697 118.525 120.400 -0.297 0.000 2.438 406 K HA 0.504 4.795 4.320 -0.048 0.000 0.206 406 K C 0.564 177.118 176.600 -0.076 0.000 1.081 406 K CA 0.333 56.507 56.287 -0.188 0.000 1.053 406 K CB 1.505 33.927 32.500 -0.131 0.000 0.908 406 K HN 0.221 nan 8.250 nan 0.000 0.556 407 G N 1.419 110.181 108.800 -0.063 0.000 2.427 407 G HA2 0.245 4.177 3.960 -0.048 0.000 0.306 407 G HA3 0.245 4.177 3.960 -0.048 0.000 0.306 407 G C -1.945 172.946 174.900 -0.015 0.000 1.280 407 G CA -0.737 44.349 45.100 -0.023 0.000 0.837 407 G HN 0.113 nan 8.290 nan 0.000 0.482 408 E N -1.435 118.762 120.200 -0.006 0.000 2.446 408 E HA 0.669 4.991 4.350 -0.048 0.000 0.276 408 E C -1.495 175.097 176.600 -0.014 0.000 0.969 408 E CA -1.014 55.384 56.400 -0.004 0.000 0.800 408 E CB 2.283 31.993 29.700 0.016 0.000 1.341 408 E HN 0.604 nan 8.360 nan 0.000 0.460 409 L N 1.959 123.170 121.223 -0.020 0.000 2.397 409 L HA 0.293 4.605 4.340 -0.048 0.000 0.271 409 L C 0.030 176.891 176.870 -0.014 0.000 1.148 409 L CA 0.209 55.033 54.840 -0.027 0.000 0.825 409 L CB 1.245 43.281 42.059 -0.038 0.000 1.117 409 L HN 0.771 nan 8.230 nan 0.000 0.456 410 S N 3.463 119.153 115.700 -0.017 0.000 2.617 410 S HA 0.436 4.878 4.470 -0.048 0.000 0.259 410 S C 1.300 175.894 174.600 -0.010 0.000 1.301 410 S CA -0.179 58.015 58.200 -0.010 0.000 0.984 410 S CB 0.715 63.908 63.200 -0.012 0.000 0.954 410 S HN 0.929 nan 8.310 nan 0.000 0.572 411 A N 1.322 124.139 122.820 -0.006 0.000 1.883 411 A HA -0.147 4.144 4.320 -0.048 0.000 0.217 411 A C 1.679 179.257 177.584 -0.011 0.000 1.186 411 A CA 1.826 53.860 52.037 -0.006 0.000 0.624 411 A CB -1.284 17.714 19.000 -0.003 0.000 0.822 411 A HN 0.977 nan 8.150 nan 0.000 0.444 412 D N -1.178 119.214 120.400 -0.013 0.000 2.324 412 D HA 0.334 4.946 4.640 -0.048 0.000 0.235 412 D C 0.766 177.051 176.300 -0.025 0.000 1.095 412 D CA 0.706 54.696 54.000 -0.017 0.000 0.871 412 D CB -0.639 40.152 40.800 -0.016 0.000 0.906 412 D HN 0.985 nan 8.370 nan 0.000 0.522 413 A N 0.167 122.970 122.820 -0.027 0.000 2.774 413 A HA -0.275 4.016 4.320 -0.048 0.000 0.290 413 A C 1.451 179.007 177.584 -0.047 0.000 1.484 413 A CA 1.255 53.268 52.037 -0.040 0.000 0.863 413 A CB -1.783 17.190 19.000 -0.046 0.000 0.989 413 A HN 0.270 nan 8.150 nan 0.000 0.554 414 K N -0.513 119.864 120.400 -0.037 0.000 2.367 414 K HA 0.165 4.456 4.320 -0.048 0.000 0.194 414 K C 0.675 177.254 176.600 -0.036 0.000 1.027 414 K CA 1.121 57.385 56.287 -0.037 0.000 1.075 414 K CB 0.242 32.725 32.500 -0.028 0.000 0.845 414 K HN 1.302 nan 8.250 nan 0.000 0.529 415 S N -1.360 114.320 115.700 -0.034 0.000 2.588 415 S HA 0.458 4.899 4.470 -0.048 0.000 0.269 415 S C -0.554 174.029 174.600 -0.029 0.000 1.157 415 S CA -1.034 57.148 58.200 -0.030 0.000 0.824 415 S CB 1.398 64.585 63.200 -0.020 0.000 1.126 415 S HN 0.051 nan 8.310 nan 0.000 0.464 416 c N 1.391 119.976 118.600 -0.026 0.000 2.486 416 c HA 0.841 5.383 4.570 -0.048 0.000 0.348 416 c C 2.034 176.116 174.090 -0.014 0.000 1.203 416 c CA 0.082 56.397 56.329 -0.023 0.000 1.911 416 c CB 1.602 44.096 42.510 -0.026 0.000 2.340 416 c HN 1.119 nan 8.230 nan 0.000 0.511 417 S N -0.025 115.669 115.700 -0.011 0.000 2.497 417 S HA 0.282 4.723 4.470 -0.048 0.000 0.218 417 S C 0.657 175.253 174.600 -0.007 0.000 1.023 417 S CA 0.395 58.593 58.200 -0.004 0.000 0.913 417 S CB 0.012 63.215 63.200 0.005 0.000 0.800 417 S HN 1.037 nan 8.310 nan 0.000 0.505 418 G N 1.506 110.297 108.800 -0.015 0.000 2.938 418 G HA2 0.553 4.484 3.960 -0.048 0.000 0.258 418 G HA3 0.553 4.484 3.960 -0.048 0.000 0.258 418 G C -0.757 174.131 174.900 -0.019 0.000 1.356 418 G CA -0.931 44.157 45.100 -0.019 0.000 1.052 418 G HN 0.513 nan 8.290 nan 0.000 0.550 419 E N -1.208 118.980 120.200 -0.020 0.000 2.422 419 E HA 0.280 4.602 4.350 -0.048 0.000 0.260 419 E C -0.734 175.857 176.600 -0.015 0.000 1.108 419 E CA -0.443 55.948 56.400 -0.015 0.000 0.943 419 E CB 0.989 30.681 29.700 -0.012 0.000 0.961 419 E HN 0.080 nan 8.360 nan 0.000 0.443 420 V N 2.974 122.883 119.914 -0.009 0.000 2.532 420 V HA 0.284 4.375 4.120 -0.048 0.000 0.295 420 V C -0.010 176.088 176.094 0.008 0.000 1.041 420 V CA -0.858 61.442 62.300 0.001 0.000 0.926 420 V CB 1.370 33.192 31.823 -0.002 0.000 0.992 420 V HN 0.599 nan 8.190 nan 0.000 0.457 421 I N 2.938 123.527 120.570 0.032 0.000 2.441 421 I HA 0.450 4.591 4.170 -0.048 0.000 0.295 421 I C 0.216 176.373 176.117 0.068 0.000 0.994 421 I CA -0.137 61.176 61.300 0.022 0.000 1.144 421 I CB 1.906 39.904 38.000 -0.004 0.000 1.314 421 I HN 0.543 nan 8.210 nan 0.000 0.445 422 T N 5.287 119.857 114.554 0.028 0.000 2.823 422 T HA 0.523 4.844 4.350 -0.048 0.000 0.279 422 T C -0.157 174.552 174.700 0.015 0.000 0.998 422 T CA -0.423 61.706 62.100 0.048 0.000 0.994 422 T CB 2.006 70.882 68.868 0.014 0.000 0.960 422 T HN 0.231 nan 8.240 nan 0.000 0.448 423 V N 4.841 124.793 119.914 0.063 0.000 2.334 423 V HA 0.278 4.369 4.120 -0.048 0.000 0.281 423 V C 0.486 176.587 176.094 0.011 0.000 1.016 423 V CA -1.021 61.278 62.300 -0.002 0.000 0.832 423 V CB 0.753 32.581 31.823 0.008 0.000 0.999 423 V HN 0.852 nan 8.190 nan 0.000 0.439 424 N N 2.309 120.992 118.700 -0.027 0.000 2.297 424 N HA 0.005 4.716 4.740 -0.048 0.000 0.232 424 N C 1.522 177.024 175.510 -0.014 0.000 1.311 424 N CA 0.411 53.447 53.050 -0.022 0.000 0.897 424 N CB 0.386 38.850 38.487 -0.039 0.000 1.137 424 N HN 0.780 nan 8.380 nan 0.000 0.449 425 S N -0.136 115.557 115.700 -0.011 0.000 2.419 425 S HA -0.193 4.248 4.470 -0.048 0.000 0.235 425 S C 0.949 175.542 174.600 -0.011 0.000 1.019 425 S CA 1.430 59.626 58.200 -0.007 0.000 0.982 425 S CB -0.317 62.879 63.200 -0.007 0.000 0.789 425 S HN 0.773 nan 8.310 nan 0.000 0.490 426 D N 0.262 120.650 120.400 -0.020 0.000 2.325 426 D HA 0.267 4.879 4.640 -0.048 0.000 0.225 426 D C 1.325 177.605 176.300 -0.033 0.000 1.096 426 D CA 0.435 54.421 54.000 -0.022 0.000 0.844 426 D CB -0.664 40.121 40.800 -0.025 0.000 0.925 426 D HN 0.569 nan 8.370 nan 0.000 0.513 427 G N 0.378 109.155 108.800 -0.038 0.000 2.162 427 G HA2 -0.280 3.651 3.960 -0.048 0.000 0.260 427 G HA3 -0.280 3.651 3.960 -0.048 0.000 0.260 427 G C 0.481 175.314 174.900 -0.113 0.000 0.976 427 G CA 0.721 45.784 45.100 -0.061 0.000 0.655 427 G HN 0.795 nan 8.290 nan 0.000 0.533 428 T N -1.408 113.082 114.554 -0.106 0.000 2.927 428 T HA 0.773 5.094 4.350 -0.048 0.000 0.281 428 T C 0.119 174.723 174.700 -0.160 0.000 0.998 428 T CA -0.755 61.258 62.100 -0.146 0.000 1.019 428 T CB 2.381 71.180 68.868 -0.116 0.000 1.061 428 T HN 0.568 nan 8.240 nan 0.000 0.518 429 I N 1.779 122.230 120.570 -0.199 0.000 2.533 429 I HA 0.302 4.444 4.170 -0.048 0.000 0.290 429 I C -0.476 175.541 176.117 -0.168 0.000 1.056 429 I CA -1.095 60.098 61.300 -0.178 0.000 1.057 429 I CB 2.014 39.885 38.000 -0.216 0.000 1.240 429 I HN 0.630 nan 8.210 nan 0.000 0.423 430 N N 7.835 126.460 118.700 -0.126 0.000 2.602 430 N HA 0.326 5.038 4.740 -0.048 0.000 0.238 430 N C -0.388 175.055 175.510 -0.111 0.000 1.084 430 N CA -0.269 52.710 53.050 -0.118 0.000 0.952 430 N CB 0.862 39.299 38.487 -0.084 0.000 1.244 430 N HN 0.438 nan 8.380 nan 0.000 0.512 431 L N 1.606 122.745 121.223 -0.141 0.000 2.483 431 L HA 0.023 4.335 4.340 -0.048 0.000 0.276 431 L C 0.948 177.771 176.870 -0.079 0.000 1.213 431 L CA 0.318 55.088 54.840 -0.116 0.000 0.843 431 L CB 0.131 42.100 42.059 -0.151 0.000 1.107 431 L HN 0.402 nan 8.230 nan 0.000 0.487 432 N N 3.288 121.957 118.700 -0.051 0.000 2.716 432 N HA 0.350 5.061 4.740 -0.048 0.000 0.245 432 N C -1.305 174.200 175.510 -0.009 0.000 1.495 432 N CA -0.209 52.825 53.050 -0.027 0.000 0.759 432 N CB 0.361 38.833 38.487 -0.024 0.000 1.261 432 N HN 0.426 nan 8.380 nan 0.000 0.515 433 I N 0.830 121.399 120.570 -0.001 0.000 2.355 433 I HA 0.476 4.617 4.170 -0.048 0.000 0.288 433 I C 1.336 177.479 176.117 0.043 0.000 0.999 433 I CA -1.083 60.231 61.300 0.023 0.000 1.163 433 I CB 1.739 39.751 38.000 0.020 0.000 1.316 433 I HN 0.259 nan 8.210 nan 0.000 0.454 434 G N 4.113 112.949 108.800 0.059 0.000 2.699 434 G HA2 0.411 4.342 3.960 -0.048 0.000 0.246 434 G HA3 0.411 4.342 3.960 -0.048 0.000 0.246 434 G C 0.240 175.205 174.900 0.109 0.000 1.219 434 G CA -0.397 44.747 45.100 0.074 0.000 0.866 434 G HN 0.809 nan 8.290 nan 0.000 0.572 435 A N -0.513 122.388 122.820 0.135 0.000 2.531 435 A HA 0.358 4.649 4.320 -0.048 0.000 0.236 435 A C 0.071 177.868 177.584 0.355 0.000 1.062 435 A CA 0.359 52.534 52.037 0.229 0.000 0.760 435 A CB -0.594 18.558 19.000 0.255 0.000 0.995 435 A HN 1.239 nan 8.150 nan 0.000 0.501 436 W N 0.345 121.657 121.300 0.019 0.000 5.963 436 W HA -0.133 4.505 4.660 -0.037 0.000 0.400 436 W C 0.083 176.621 176.519 0.031 0.000 1.530 436 W CA 1.389 58.751 57.345 0.027 0.000 1.004 436 W CB -1.268 28.199 29.460 0.012 0.000 2.706 436 W HN 0.944 nan 8.180 nan 0.000 1.495 437 D N -1.108 119.400 120.400 0.179 0.000 2.744 437 D HA 0.890 5.502 4.640 -0.048 0.000 0.304 437 D C -0.350 176.052 176.300 0.169 0.000 1.179 437 D CA -0.005 54.109 54.000 0.190 0.000 1.024 437 D CB 1.810 42.716 40.800 0.176 0.000 1.453 437 D HN 0.058 nan 8.370 nan 0.000 0.529 438 A N -0.365 122.588 122.820 0.221 0.000 2.564 438 A HA 0.741 5.032 4.320 -0.048 0.000 0.291 438 A C -1.669 175.939 177.584 0.039 0.000 1.102 438 A CA -0.466 51.642 52.037 0.119 0.000 0.660 438 A CB 1.261 20.346 19.000 0.141 0.000 1.283 438 A HN 0.594 nan 8.150 nan 0.000 0.430 439 M N -0.968 118.603 119.600 -0.049 0.000 2.520 439 M HA 0.940 5.391 4.480 -0.048 0.000 0.283 439 M C -0.849 175.344 176.300 -0.179 0.000 1.237 439 M CA -0.367 54.871 55.300 -0.103 0.000 0.885 439 M CB 1.772 34.328 32.600 -0.074 0.000 1.727 439 M HN 2.260 nan 8.290 nan 0.000 0.468 440 A N 3.222 125.933 122.820 -0.181 0.000 2.488 440 A HA 0.876 5.168 4.320 -0.048 0.000 0.295 440 A C -1.248 176.313 177.584 -0.039 0.000 1.045 440 A CA -0.619 51.274 52.037 -0.241 0.000 0.703 440 A CB 1.048 19.792 19.000 -0.428 0.000 1.271 440 A HN 1.637 nan 8.150 nan 0.000 0.400 441 I N -0.159 120.460 120.570 0.082 0.000 2.865 441 I HA 0.949 5.091 4.170 -0.048 0.000 0.302 441 I C -0.781 175.471 176.117 0.226 0.000 1.140 441 I CA -0.988 60.359 61.300 0.078 0.000 1.021 441 I CB 2.499 40.440 38.000 -0.099 0.000 1.233 441 I HN 0.947 nan 8.210 nan 0.000 0.427 442 H N 1.458 120.616 119.070 0.145 0.000 3.016 442 H HA 0.423 4.950 4.556 -0.049 0.000 0.362 442 H C -0.199 175.222 175.328 0.154 0.000 1.233 442 H CA -0.959 55.113 56.048 0.040 0.000 1.124 442 H CB 1.291 30.982 29.762 -0.118 0.000 1.850 442 H HN 0.683 nan 8.280 nan 0.000 0.549 443 K N 0.780 121.362 120.400 0.303 0.000 2.362 443 K HA -0.154 4.138 4.320 -0.048 0.000 0.202 443 K C -0.176 176.557 176.600 0.222 0.000 1.045 443 K CA 1.986 58.433 56.287 0.267 0.000 0.936 443 K CB -0.344 32.235 32.500 0.131 0.000 0.747 443 K HN 0.629 nan 8.250 nan 0.000 0.467 444 N N 0.179 119.126 118.700 0.411 0.000 2.251 444 N HA 0.157 4.869 4.740 -0.048 0.000 0.217 444 N C -0.376 175.229 175.510 0.158 0.000 1.124 444 N CA -0.028 53.182 53.050 0.266 0.000 0.843 444 N CB 1.087 39.702 38.487 0.213 0.000 1.024 444 N HN 0.289 nan 8.380 nan 0.000 0.501 445 A N 0.783 123.558 122.820 -0.075 0.000 2.806 445 A HA 0.170 4.461 4.320 -0.048 0.000 0.266 445 A C -0.188 177.307 177.584 -0.148 0.000 0.926 445 A CA -0.386 51.529 52.037 -0.204 0.000 1.068 445 A CB 0.148 18.827 19.000 -0.535 0.000 1.189 445 A HN 0.058 nan 8.150 nan 0.000 0.481 446 K N 0.910 121.190 120.400 -0.200 0.000 2.185 446 K HA 0.650 4.942 4.320 -0.048 0.000 0.269 446 K C -0.672 175.749 176.600 -0.297 0.000 0.987 446 K CA -0.614 55.392 56.287 -0.469 0.000 0.865 446 K CB 0.828 32.946 32.500 -0.638 0.000 1.090 446 K HN 0.445 nan 8.250 nan 0.000 0.450 447 L N 3.543 124.592 121.223 -0.289 0.000 2.453 447 L HA 0.052 4.363 4.340 -0.048 0.000 0.272 447 L C 0.699 177.475 176.870 -0.157 0.000 1.182 447 L CA -0.198 54.538 54.840 -0.173 0.000 0.858 447 L CB 0.352 42.330 42.059 -0.135 0.000 1.120 447 L HN 0.735 nan 8.230 nan 0.000 0.474 448 N N 0.000 118.636 118.700 -0.107 0.000 1.763 448 N HA 0.000 4.711 4.740 -0.048 0.000 0.220 448 N CA 0.000 52.999 53.050 -0.086 0.000 0.885 448 N CB 0.000 38.449 38.487 -0.063 0.000 1.341 448 N HN 0.000 nan 8.380 nan 0.000 0.667