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 1jd9_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 MLAYPYGYPQ 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 0.000 174.695 174.700 -0.008 0.000 1.109 1 T CA 0.000 62.082 62.100 -0.029 0.000 1.349 1 T CB 0.000 68.856 68.868 -0.019 0.000 0.612 2 P HA 0.227 nan 4.420 nan 0.000 0.267 2 P C 0.441 177.804 177.300 0.106 0.000 1.209 2 P CA 0.050 63.181 63.100 0.052 0.000 0.763 2 P CB 0.776 32.506 31.700 0.050 0.000 0.816 3 T N -1.331 113.321 114.554 0.164 0.000 3.147 3 T HA 0.139 4.464 4.350 -0.041 0.000 0.275 3 T C 0.286 175.243 174.700 0.429 0.000 0.879 3 T CA 0.053 62.319 62.100 0.275 0.000 0.863 3 T CB -0.084 68.935 68.868 0.252 0.000 1.236 3 T HN 0.359 nan 8.240 nan 0.000 0.582 4 T N 2.450 117.187 114.554 0.305 0.000 2.900 4 T HA 0.734 5.059 4.350 -0.041 0.000 0.295 4 T C -1.408 173.452 174.700 0.268 0.000 1.044 4 T CA -0.780 61.448 62.100 0.214 0.000 0.995 4 T CB 1.942 70.815 68.868 0.007 0.000 1.072 4 T HN 0.439 nan 8.240 nan 0.000 0.473 5 F N 0.115 120.023 119.950 -0.070 0.000 2.613 5 F HA 0.916 5.418 4.527 -0.041 0.000 0.314 5 F C -1.250 174.550 175.800 -0.000 0.000 1.075 5 F CA -1.321 56.659 58.000 -0.033 0.000 0.945 5 F CB 1.149 40.034 39.000 -0.192 0.000 1.310 5 F HN 0.507 nan 8.300 nan 0.000 0.467 6 V N 1.233 121.078 119.914 -0.114 0.000 2.960 6 V HA 0.524 4.619 4.120 -0.041 0.000 0.315 6 V C -1.654 174.319 176.094 -0.201 0.000 1.087 6 V CA -0.482 61.633 62.300 -0.308 0.000 0.982 6 V CB 1.871 33.405 31.823 -0.480 0.000 1.039 6 V HN 1.060 nan 8.190 nan 0.000 0.437 7 H N 5.360 124.227 119.070 -0.338 0.000 2.595 7 H HA 0.492 5.024 4.556 -0.041 0.000 0.313 7 H C -0.898 174.257 175.328 -0.289 0.000 1.023 7 H CA -0.691 55.241 56.048 -0.194 0.000 1.218 7 H CB 0.982 30.662 29.762 -0.137 0.000 1.403 7 H HN 0.576 nan 8.280 nan 0.000 0.477 8 L N 7.436 128.404 121.223 -0.425 0.000 2.449 8 L HA 0.189 4.504 4.340 -0.041 0.000 0.255 8 L C 0.158 176.765 176.870 -0.437 0.000 1.167 8 L CA -0.532 53.807 54.840 -0.835 0.000 1.090 8 L CB -0.410 40.987 42.059 -1.103 0.000 1.385 8 L HN 0.558 nan 8.230 nan 0.000 0.411 9 F N 4.158 123.690 119.950 -0.697 0.000 2.612 9 F HA -0.113 4.390 4.527 -0.039 0.000 0.389 9 F C 1.215 177.191 175.800 0.293 0.000 1.055 9 F CA 0.213 57.999 58.000 -0.357 0.000 1.232 9 F CB 0.371 39.169 39.000 -0.337 0.000 1.044 9 F HN 0.555 nan 8.300 nan 0.000 0.560 10 E N 2.848 123.074 120.200 0.043 0.000 3.065 10 E HA -0.290 4.035 4.350 -0.041 0.000 0.277 10 E C -0.923 175.833 176.600 0.261 0.000 1.008 10 E CA 0.936 57.368 56.400 0.052 0.000 0.864 10 E CB -1.433 28.182 29.700 -0.141 0.000 1.439 10 E HN 0.576 nan 8.360 nan 0.000 0.445 11 W N 2.118 123.398 121.300 -0.033 0.000 2.238 11 W HA 0.213 4.849 4.660 -0.040 0.000 0.321 11 W C 1.247 177.645 176.519 -0.203 0.000 1.293 11 W CA -0.274 56.954 57.345 -0.195 0.000 1.204 11 W CB 0.172 29.509 29.460 -0.203 0.000 1.167 11 W HN 0.060 nan 8.180 nan 0.000 0.553 12 N N 0.980 119.595 118.700 -0.143 0.000 2.424 12 N HA 0.103 4.819 4.740 -0.041 0.000 0.257 12 N C 0.572 176.066 175.510 -0.027 0.000 1.250 12 N CA -0.496 52.336 53.050 -0.365 0.000 0.946 12 N CB 0.394 38.678 38.487 -0.338 0.000 1.175 12 N HN 0.617 nan 8.380 nan 0.000 0.477 13 W N -1.409 119.958 121.300 0.111 0.000 2.350 13 W HA -0.176 4.459 4.660 -0.041 0.000 0.289 13 W C 2.095 178.644 176.519 0.050 0.000 1.215 13 W CA -0.001 57.398 57.345 0.091 0.000 1.236 13 W CB -0.190 29.339 29.460 0.116 0.000 1.130 13 W HN 0.561 nan 8.180 nan 0.000 0.541 14 Q N 1.032 120.953 119.800 0.203 0.000 1.993 14 Q HA -0.192 4.123 4.340 -0.041 0.000 0.202 14 Q C 1.733 177.801 176.000 0.113 0.000 0.984 14 Q CA 2.029 57.900 55.803 0.113 0.000 0.837 14 Q CB -0.584 28.176 28.738 0.037 0.000 0.902 14 Q HN 0.075 nan 8.270 nan 0.000 0.423 15 D N -1.055 119.393 120.400 0.081 0.000 2.123 15 D HA -0.130 4.486 4.640 -0.041 0.000 0.196 15 D C 1.834 178.317 176.300 0.305 0.000 0.992 15 D CA 1.153 55.227 54.000 0.123 0.000 0.833 15 D CB -0.091 40.557 40.800 -0.254 0.000 0.954 15 D HN 0.118 nan 8.370 nan 0.000 0.455 16 V N 1.237 121.343 119.914 0.321 0.000 2.358 16 V HA -0.194 3.902 4.120 -0.041 0.000 0.246 16 V C 2.509 178.705 176.094 0.169 0.000 1.047 16 V CA 1.645 64.118 62.300 0.287 0.000 1.035 16 V CB -0.732 31.257 31.823 0.278 0.000 0.658 16 V HN 0.169 nan 8.190 nan 0.000 0.452 17 A N -0.930 121.974 122.820 0.140 0.000 1.902 17 A HA -0.276 4.019 4.320 -0.041 0.000 0.217 17 A C 2.207 179.823 177.584 0.053 0.000 1.181 17 A CA 1.960 54.036 52.037 0.066 0.000 0.623 17 A CB -0.437 18.596 19.000 0.054 0.000 0.818 17 A HN 0.594 nan 8.150 nan 0.000 0.443 18 Q N -1.228 118.604 119.800 0.054 0.000 2.016 18 Q HA -0.204 4.111 4.340 -0.041 0.000 0.200 18 Q C 2.159 178.194 176.000 0.059 0.000 0.978 18 Q CA 1.574 57.353 55.803 -0.040 0.000 0.833 18 Q CB -0.176 28.390 28.738 -0.287 0.000 0.895 18 Q HN 0.672 nan 8.270 nan 0.000 0.427 19 E N 0.096 120.446 120.200 0.250 0.000 2.187 19 E HA -0.211 4.114 4.350 -0.041 0.000 0.199 19 E C 1.798 178.523 176.600 0.208 0.000 1.004 19 E CA 1.322 57.926 56.400 0.341 0.000 0.813 19 E CB -0.303 29.670 29.700 0.454 0.000 0.736 19 E HN 0.346 nan 8.360 nan 0.000 0.468 20 c N 0.267 118.939 118.600 0.120 0.000 2.436 20 c HA -0.128 4.418 4.570 -0.041 0.000 0.277 20 c C 2.377 176.512 174.090 0.075 0.000 1.241 20 c CA 1.244 57.615 56.329 0.070 0.000 1.721 20 c CB -0.982 41.541 42.510 0.022 0.000 2.043 20 c HN 0.559 nan 8.230 nan 0.000 0.472 21 E N 0.133 120.367 120.200 0.056 0.000 2.051 21 E HA -0.232 4.093 4.350 -0.041 0.000 0.192 21 E C 2.257 178.898 176.600 0.067 0.000 0.991 21 E CA 1.185 57.610 56.400 0.042 0.000 0.799 21 E CB -0.281 29.428 29.700 0.015 0.000 0.748 21 E HN 0.694 nan 8.360 nan 0.000 0.449 22 Q N -1.000 118.857 119.800 0.095 0.000 2.123 22 Q HA -0.121 4.194 4.340 -0.041 0.000 0.199 22 Q C 1.277 177.420 176.000 0.238 0.000 0.966 22 Q CA 1.315 57.202 55.803 0.140 0.000 0.845 22 Q CB 0.134 28.951 28.738 0.133 0.000 0.907 22 Q HN 0.336 nan 8.270 nan 0.000 0.439 23 Y N -0.742 119.634 120.300 0.127 0.000 2.921 23 Y HA 0.130 4.655 4.550 -0.041 0.000 0.246 23 Y C 1.698 177.706 175.900 0.180 0.000 1.030 23 Y CA -0.119 58.077 58.100 0.161 0.000 1.338 23 Y CB 0.125 38.703 38.460 0.197 0.000 1.493 23 Y HN -0.138 nan 8.280 nan 0.000 0.452 24 L N 0.191 121.585 121.223 0.284 0.000 2.013 24 L HA -0.200 4.115 4.340 -0.041 0.000 0.212 24 L C 2.516 179.477 176.870 0.152 0.000 1.073 24 L CA 1.785 56.748 54.840 0.206 0.000 0.753 24 L CB -1.259 40.848 42.059 0.080 0.000 0.890 24 L HN 0.480 nan 8.230 nan 0.000 0.432 25 G N 0.352 109.204 108.800 0.088 0.000 2.480 25 G HA2 -0.188 3.748 3.960 -0.041 0.000 0.216 25 G HA3 -0.188 3.748 3.960 -0.041 0.000 0.216 25 G C -0.563 174.351 174.900 0.024 0.000 1.200 25 G CA 0.815 45.945 45.100 0.051 0.000 0.782 25 G HN 0.328 nan 8.290 nan 0.000 0.554 26 P HA -0.041 nan 4.420 nan 0.000 0.216 26 P C 1.898 179.155 177.300 -0.072 0.000 1.150 26 P CA 1.139 64.220 63.100 -0.031 0.000 0.837 26 P CB 0.103 31.785 31.700 -0.029 0.000 0.786 27 K N -2.054 118.266 120.400 -0.133 0.000 2.155 27 K HA 0.091 4.387 4.320 -0.041 0.000 0.203 27 K C 1.643 178.188 176.600 -0.091 0.000 1.052 27 K CA 1.485 57.677 56.287 -0.158 0.000 0.948 27 K CB -0.617 31.714 32.500 -0.282 0.000 0.728 27 K HN 0.287 nan 8.250 nan 0.000 0.448 28 G N -0.085 108.696 108.800 -0.030 0.000 2.273 28 G HA2 -0.188 3.748 3.960 -0.041 0.000 0.162 28 G HA3 -0.188 3.748 3.960 -0.041 0.000 0.162 28 G C -0.349 174.511 174.900 -0.066 0.000 1.006 28 G CA -0.595 44.463 45.100 -0.069 0.000 0.704 28 G HN 0.134 nan 8.290 nan 0.000 0.487 29 Y N 0.969 121.275 120.300 0.009 0.000 2.712 29 Y HA 0.346 4.872 4.550 -0.040 0.000 0.333 29 Y C 1.863 177.776 175.900 0.022 0.000 1.225 29 Y CA 0.895 59.013 58.100 0.030 0.000 1.499 29 Y CB 1.088 39.564 38.460 0.027 0.000 1.288 29 Y HN 0.214 nan 8.280 nan 0.000 0.575 30 A N 3.058 125.987 122.820 0.180 0.000 1.897 30 A HA 0.384 4.680 4.320 -0.041 0.000 0.215 30 A C 1.051 178.650 177.584 0.026 0.000 1.181 30 A CA 1.458 53.566 52.037 0.117 0.000 0.620 30 A CB -0.297 18.819 19.000 0.194 0.000 0.821 30 A HN 0.816 nan 8.150 nan 0.000 0.443 31 A N -2.556 120.263 122.820 -0.002 0.000 2.515 31 A HA 0.605 4.900 4.320 -0.041 0.000 0.299 31 A C -1.541 175.934 177.584 -0.182 0.000 1.179 31 A CA -0.116 51.767 52.037 -0.257 0.000 0.656 31 A CB 0.564 19.082 19.000 -0.804 0.000 1.306 31 A HN 0.649 nan 8.150 nan 0.000 0.459 32 V N 0.746 120.481 119.914 -0.298 0.000 2.638 32 V HA 0.503 4.599 4.120 -0.041 0.000 0.306 32 V C -0.370 175.710 176.094 -0.024 0.000 1.052 32 V CA -0.506 61.719 62.300 -0.125 0.000 0.885 32 V CB 1.641 33.379 31.823 -0.142 0.000 0.999 32 V HN 0.869 nan 8.190 nan 0.000 0.424 33 Q N 3.045 122.972 119.800 0.212 0.000 2.296 33 Q HA 0.604 4.920 4.340 -0.041 0.000 0.257 33 Q C -0.633 175.575 176.000 0.347 0.000 0.942 33 Q CA -0.351 55.662 55.803 0.349 0.000 0.939 33 Q CB 1.827 30.845 28.738 0.467 0.000 1.198 33 Q HN 0.846 nan 8.270 nan 0.000 0.429 34 V N 0.944 121.042 119.914 0.305 0.000 2.850 34 V HA 0.593 4.689 4.120 -0.041 0.000 0.315 34 V C 0.074 176.443 176.094 0.459 0.000 1.064 34 V CA -0.849 61.688 62.300 0.394 0.000 0.979 34 V CB 1.760 33.802 31.823 0.366 0.000 1.039 34 V HN 0.714 nan 8.190 nan 0.000 0.452 35 S N 2.938 118.962 115.700 0.541 0.000 2.579 35 S HA 0.340 4.785 4.470 -0.041 0.000 0.275 35 S C -2.396 172.445 174.600 0.402 0.000 1.345 35 S CA -0.333 58.136 58.200 0.447 0.000 1.031 35 S CB 0.267 63.690 63.200 0.371 0.000 0.892 35 S HN 0.852 nan 8.310 nan 0.000 0.529 36 P HA -0.015 nan 4.420 nan 0.000 0.257 36 P C -1.884 175.599 177.300 0.305 0.000 1.162 36 P CA -0.536 62.664 63.100 0.167 0.000 0.762 36 P CB 0.062 31.732 31.700 -0.051 0.000 0.753 37 P HA -0.048 nan 4.420 nan 0.000 0.251 37 P C -0.048 177.354 177.300 0.169 0.000 1.223 37 P CA 0.505 63.763 63.100 0.263 0.000 0.796 37 P CB 0.244 31.727 31.700 -0.361 0.000 1.068 38 N N 0.729 119.540 118.700 0.185 0.000 2.408 38 N HA 0.014 4.729 4.740 -0.041 0.000 0.260 38 N C -0.132 175.451 175.510 0.122 0.000 1.242 38 N CA -0.322 52.798 53.050 0.118 0.000 0.959 38 N CB 0.959 39.478 38.487 0.054 0.000 1.201 38 N HN -0.033 nan 8.380 nan 0.000 0.511 39 E N -0.177 120.034 120.200 0.019 0.000 2.414 39 E HA -0.033 4.293 4.350 -0.041 0.000 0.263 39 E C -0.677 175.921 176.600 -0.004 0.000 1.000 39 E CA 0.120 56.493 56.400 -0.045 0.000 0.914 39 E CB 0.204 29.861 29.700 -0.071 0.000 0.948 39 E HN 0.792 nan 8.360 nan 0.000 0.444 40 H N 1.581 120.655 119.070 0.007 0.000 2.931 40 H HA 0.430 4.962 4.556 -0.040 0.000 0.331 40 H C 0.037 175.398 175.328 0.056 0.000 1.273 40 H CA -0.991 55.062 56.048 0.009 0.000 1.171 40 H CB 0.186 29.961 29.762 0.021 0.000 1.898 40 H HN 0.447 nan 8.280 nan 0.000 0.562 41 I N -0.532 120.206 120.570 0.280 0.000 3.060 41 I HA 0.305 4.450 4.170 -0.041 0.000 0.285 41 I C 0.153 176.420 176.117 0.250 0.000 1.190 41 I CA -0.593 60.873 61.300 0.277 0.000 1.363 41 I CB 0.856 39.054 38.000 0.331 0.000 1.396 41 I HN 0.787 nan 8.210 nan 0.000 0.607 42 T N 1.141 115.798 114.554 0.171 0.000 2.889 42 T HA 0.724 5.049 4.350 -0.041 0.000 0.291 42 T C 0.114 174.867 174.700 0.089 0.000 0.995 42 T CA -0.034 62.127 62.100 0.103 0.000 1.092 42 T CB 1.068 69.972 68.868 0.059 0.000 0.954 42 T HN 1.449 nan 8.240 nan 0.000 0.506 43 G N 0.578 109.401 108.800 0.039 0.000 2.352 43 G HA2 0.346 4.281 3.960 -0.041 0.000 0.305 43 G HA3 0.346 4.281 3.960 -0.041 0.000 0.305 43 G C 0.213 175.057 174.900 -0.094 0.000 1.537 43 G CA -0.116 44.962 45.100 -0.036 0.000 0.959 43 G HN 1.173 nan 8.290 nan 0.000 0.668 44 S N -0.740 114.878 115.700 -0.137 0.000 2.503 44 S HA 0.134 4.579 4.470 -0.041 0.000 0.217 44 S C 0.857 175.316 174.600 -0.235 0.000 0.999 44 S CA 0.584 58.698 58.200 -0.143 0.000 0.914 44 S CB 0.021 63.161 63.200 -0.099 0.000 0.782 44 S HN 0.655 nan 8.310 nan 0.000 0.520 45 Q N 1.779 121.310 119.800 -0.448 0.000 2.361 45 Q HA 0.112 4.427 4.340 -0.041 0.000 0.276 45 Q C 1.180 176.786 176.000 -0.658 0.000 1.022 45 Q CA 0.162 55.515 55.803 -0.750 0.000 0.898 45 Q CB 0.190 27.905 28.738 -1.706 0.000 1.246 45 Q HN 0.701 nan 8.270 nan 0.000 0.410 46 W N 3.552 124.642 121.300 -0.349 0.000 2.363 46 W HA -0.163 4.474 4.660 -0.040 0.000 0.296 46 W C 0.756 177.348 176.519 0.122 0.000 1.212 46 W CA 0.866 58.180 57.345 -0.050 0.000 1.260 46 W CB -0.704 28.901 29.460 0.241 0.000 1.131 46 W HN 0.867 nan 8.180 nan 0.000 0.530 47 W N 3.649 124.355 121.300 -0.990 0.000 2.848 47 W HA -0.055 4.580 4.660 -0.041 0.000 0.241 47 W C 1.700 178.120 176.519 -0.165 0.000 1.289 47 W CA 1.340 58.202 57.345 -0.805 0.000 1.396 47 W CB -1.939 26.712 29.460 -1.350 0.000 1.138 47 W HN -0.050 nan 8.180 nan 0.000 0.677 48 T N -0.927 113.577 114.554 -0.082 0.000 2.962 48 T HA -0.121 4.205 4.350 -0.041 0.000 0.270 48 T C 1.763 176.429 174.700 -0.057 0.000 1.088 48 T CA 0.634 62.768 62.100 0.057 0.000 1.127 48 T CB -0.343 68.474 68.868 -0.086 0.000 0.883 48 T HN -0.039 nan 8.240 nan 0.000 0.493 49 R N 0.457 120.825 120.500 -0.219 0.000 2.237 49 R HA 0.050 4.365 4.340 -0.041 0.000 0.219 49 R C 0.640 176.712 176.300 -0.380 0.000 1.080 49 R CA 0.720 56.526 56.100 -0.490 0.000 0.995 49 R CB -0.695 29.379 30.300 -0.378 0.000 0.875 49 R HN 0.601 nan 8.270 nan 0.000 0.462 50 Y N 0.291 120.683 120.300 0.153 0.000 2.645 50 Y HA 0.252 4.778 4.550 -0.040 0.000 0.307 50 Y C 0.247 176.286 175.900 0.233 0.000 1.151 50 Y CA -0.095 58.138 58.100 0.222 0.000 1.291 50 Y CB 0.390 39.019 38.460 0.282 0.000 1.135 50 Y HN -0.143 nan 8.280 nan 0.000 0.523 51 Q N 2.121 122.055 119.800 0.223 0.000 3.090 51 Q HA 0.229 4.545 4.340 -0.041 0.000 0.241 51 Q C -2.781 173.268 176.000 0.082 0.000 0.958 51 Q CA -2.002 53.913 55.803 0.186 0.000 0.715 51 Q CB 1.775 30.638 28.738 0.208 0.000 1.298 51 Q HN 0.080 nan 8.270 nan 0.000 0.468 52 P HA 0.015 nan 4.420 nan 0.000 0.271 52 P C 0.180 177.338 177.300 -0.237 0.000 1.218 52 P CA 0.007 63.053 63.100 -0.090 0.000 0.780 52 P CB 1.933 33.566 31.700 -0.112 0.000 0.901 53 V N 1.105 120.899 119.914 -0.200 0.000 3.013 53 V HA 0.058 4.153 4.120 -0.041 0.000 0.238 53 V C 1.329 177.322 176.094 -0.169 0.000 1.161 53 V CA 1.668 63.891 62.300 -0.129 0.000 1.170 53 V CB 0.206 32.016 31.823 -0.022 0.000 0.917 53 V HN 0.855 nan 8.190 nan 0.000 0.478 54 S N -2.132 113.391 115.700 -0.295 0.000 2.819 54 S HA 0.513 4.959 4.470 -0.041 0.000 0.299 54 S C -0.947 173.299 174.600 -0.591 0.000 1.192 54 S CA -0.383 57.538 58.200 -0.465 0.000 0.847 54 S CB 1.175 64.244 63.200 -0.218 0.000 1.224 54 S HN 0.028 nan 8.310 nan 0.000 0.537 55 Y N 0.820 120.957 120.300 -0.272 0.000 2.720 55 Y HA 0.452 4.978 4.550 -0.041 0.000 0.268 55 Y C 0.147 175.922 175.900 -0.208 0.000 1.142 55 Y CA -1.021 56.820 58.100 -0.432 0.000 1.193 55 Y CB -0.226 37.839 38.460 -0.659 0.000 1.176 55 Y HN 0.577 nan 8.280 nan 0.000 0.542 56 E N 0.821 121.008 120.200 -0.022 0.000 2.259 56 E HA 0.236 4.561 4.350 -0.041 0.000 0.281 56 E C -0.148 176.471 176.600 0.031 0.000 1.027 56 E CA -0.401 56.011 56.400 0.020 0.000 0.838 56 E CB 1.264 30.965 29.700 0.002 0.000 1.066 56 E HN 0.256 nan 8.360 nan 0.000 0.401 57 L N 3.403 124.649 121.223 0.039 0.000 2.697 57 L HA -0.009 4.307 4.340 -0.041 0.000 0.239 57 L C 0.248 177.168 176.870 0.084 0.000 1.430 57 L CA 0.307 55.150 54.840 0.005 0.000 1.193 57 L CB -0.769 41.226 42.059 -0.107 0.000 1.516 57 L HN 0.430 nan 8.230 nan 0.000 0.439 58 Q N 1.261 121.109 119.800 0.079 0.000 2.558 58 Q HA 0.302 4.618 4.340 -0.041 0.000 0.252 58 Q C -0.299 175.729 176.000 0.047 0.000 1.015 58 Q CA -0.322 55.529 55.803 0.080 0.000 0.720 58 Q CB 1.212 29.968 28.738 0.031 0.000 1.215 58 Q HN 0.489 nan 8.270 nan 0.000 0.500 59 S N 1.441 117.222 115.700 0.135 0.000 2.837 59 S HA 0.486 4.932 4.470 -0.041 0.000 0.314 59 S C 0.659 175.308 174.600 0.081 0.000 1.098 59 S CA -0.844 57.431 58.200 0.124 0.000 0.903 59 S CB 1.088 64.509 63.200 0.368 0.000 1.310 59 S HN 0.628 nan 8.310 nan 0.000 0.581 60 R N -0.259 120.373 120.500 0.220 0.000 2.280 60 R HA 0.117 4.433 4.340 -0.041 0.000 0.207 60 R C 1.675 177.867 176.300 -0.181 0.000 1.043 60 R CA 1.211 57.346 56.100 0.057 0.000 1.006 60 R CB -0.982 29.403 30.300 0.142 0.000 0.885 60 R HN 0.808 nan 8.270 nan 0.000 0.467 61 G N -0.953 107.610 108.800 -0.394 0.000 2.777 61 G HA2 0.355 4.291 3.960 -0.041 0.000 0.211 61 G HA3 0.355 4.291 3.960 -0.041 0.000 0.211 61 G C 0.323 174.480 174.900 -1.240 0.000 1.149 61 G CA 0.360 44.779 45.100 -1.135 0.000 0.785 61 G HN 0.601 nan 8.290 nan 0.000 0.536 62 G N -0.142 108.368 108.800 -0.483 0.000 2.340 62 G HA2 0.286 4.222 3.960 -0.041 0.000 0.282 62 G HA3 0.286 4.222 3.960 -0.041 0.000 0.282 62 G C -1.173 173.896 174.900 0.281 0.000 1.312 62 G CA -0.245 44.803 45.100 -0.086 0.000 0.942 62 G HN 0.731 nan 8.290 nan 0.000 0.495 63 N N -0.959 117.939 118.700 0.331 0.000 2.563 63 N HA 0.558 5.274 4.740 -0.041 0.000 0.288 63 N C 1.258 176.967 175.510 0.331 0.000 1.246 63 N CA -0.250 52.967 53.050 0.279 0.000 0.946 63 N CB 1.192 39.778 38.487 0.164 0.000 1.213 63 N HN 0.779 nan 8.380 nan 0.000 0.578 64 R N -0.558 120.070 120.500 0.213 0.000 2.112 64 R HA -0.234 4.081 4.340 -0.041 0.000 0.242 64 R C 1.730 178.155 176.300 0.209 0.000 1.137 64 R CA 2.265 58.478 56.100 0.188 0.000 0.944 64 R CB -0.919 29.453 30.300 0.120 0.000 0.857 64 R HN 0.735 nan 8.270 nan 0.000 0.435 65 A N 0.608 123.527 122.820 0.165 0.000 1.883 65 A HA -0.242 4.053 4.320 -0.041 0.000 0.217 65 A C 2.102 179.780 177.584 0.156 0.000 1.186 65 A CA 1.742 53.859 52.037 0.134 0.000 0.624 65 A CB -0.585 18.477 19.000 0.104 0.000 0.822 65 A HN 0.562 nan 8.150 nan 0.000 0.444 66 Q N -2.037 117.898 119.800 0.226 0.000 2.119 66 Q HA -0.145 4.171 4.340 -0.041 0.000 0.201 66 Q C 1.950 178.117 176.000 0.279 0.000 0.972 66 Q CA 1.493 57.462 55.803 0.277 0.000 0.847 66 Q CB -0.297 28.664 28.738 0.372 0.000 0.903 66 Q HN 0.737 nan 8.270 nan 0.000 0.433 67 F N 1.521 121.524 119.950 0.088 0.000 2.075 67 F HA -0.204 4.298 4.527 -0.041 0.000 0.297 67 F C 1.940 177.621 175.800 -0.198 0.000 1.113 67 F CA 1.304 59.090 58.000 -0.357 0.000 1.218 67 F CB -0.163 38.570 39.000 -0.444 0.000 0.984 67 F HN -0.059 nan 8.300 nan 0.000 0.472 68 I N 0.280 120.856 120.570 0.009 0.000 2.208 68 I HA -0.321 3.825 4.170 -0.041 0.000 0.245 68 I C 2.173 178.223 176.117 -0.112 0.000 1.097 68 I CA 1.995 63.258 61.300 -0.062 0.000 1.363 68 I CB -0.770 37.258 38.000 0.048 0.000 1.051 68 I HN 0.202 nan 8.210 nan 0.000 0.413 69 D N 0.976 121.350 120.400 -0.043 0.000 2.149 69 D HA -0.269 4.347 4.640 -0.041 0.000 0.198 69 D C 2.298 178.553 176.300 -0.074 0.000 0.990 69 D CA 1.421 55.404 54.000 -0.029 0.000 0.839 69 D CB -0.053 40.762 40.800 0.025 0.000 0.948 69 D HN 0.259 nan 8.370 nan 0.000 0.460 70 M N -0.315 119.210 119.600 -0.124 0.000 2.099 70 M HA -0.153 4.303 4.480 -0.041 0.000 0.262 70 M C 1.821 177.970 176.300 -0.252 0.000 1.067 70 M CA 1.294 56.498 55.300 -0.160 0.000 1.124 70 M CB -0.051 32.436 32.600 -0.189 0.000 1.353 70 M HN 0.009 nan 8.290 nan 0.000 0.410 71 V N 1.890 121.560 119.914 -0.407 0.000 2.287 71 V HA -0.308 3.788 4.120 -0.041 0.000 0.248 71 V C 2.152 178.128 176.094 -0.195 0.000 1.053 71 V CA 2.095 64.181 62.300 -0.357 0.000 1.027 71 V CB -1.313 30.267 31.823 -0.404 0.000 0.646 71 V HN 0.541 nan 8.190 nan 0.000 0.447 72 N N 0.470 119.080 118.700 -0.150 0.000 2.043 72 N HA -0.161 4.554 4.740 -0.041 0.000 0.193 72 N C 1.989 177.457 175.510 -0.070 0.000 1.037 72 N CA 1.573 54.570 53.050 -0.089 0.000 0.851 72 N CB -0.414 38.035 38.487 -0.063 0.000 1.027 72 N HN 0.476 nan 8.380 nan 0.000 0.422 73 R N 0.109 120.570 120.500 -0.065 0.000 2.105 73 R HA -0.000 4.315 4.340 -0.041 0.000 0.239 73 R C 2.333 178.607 176.300 -0.043 0.000 1.135 73 R CA 1.080 57.154 56.100 -0.043 0.000 0.967 73 R CB -0.396 29.887 30.300 -0.029 0.000 0.861 73 R HN 0.283 nan 8.270 nan 0.000 0.442 74 c N -0.406 118.155 118.600 -0.065 0.000 2.457 74 c HA 0.012 4.558 4.570 -0.041 0.000 0.278 74 c C 2.744 176.800 174.090 -0.057 0.000 1.309 74 c CA 0.637 56.930 56.329 -0.060 0.000 1.735 74 c CB -0.526 41.930 42.510 -0.090 0.000 1.992 74 c HN 0.473 nan 8.230 nan 0.000 0.493 75 S N 1.304 116.963 115.700 -0.068 0.000 2.368 75 S HA -0.125 4.321 4.470 -0.041 0.000 0.225 75 S C 2.172 176.750 174.600 -0.036 0.000 1.030 75 S CA 1.394 59.561 58.200 -0.055 0.000 0.999 75 S CB -0.428 62.737 63.200 -0.058 0.000 0.844 75 S HN 0.724 nan 8.310 nan 0.000 0.459 76 A N 1.168 123.968 122.820 -0.032 0.000 1.972 76 A HA 0.188 4.484 4.320 -0.041 0.000 0.219 76 A C 2.185 179.760 177.584 -0.015 0.000 1.169 76 A CA 1.509 53.534 52.037 -0.021 0.000 0.635 76 A CB -0.703 18.286 19.000 -0.019 0.000 0.810 76 A HN 0.512 nan 8.150 nan 0.000 0.446 77 A N -1.887 120.924 122.820 -0.014 0.000 2.169 77 A HA 0.412 4.708 4.320 -0.041 0.000 0.212 77 A C 1.689 179.271 177.584 -0.003 0.000 1.153 77 A CA 1.217 53.252 52.037 -0.004 0.000 0.756 77 A CB -0.707 18.295 19.000 0.003 0.000 0.813 77 A HN 1.885 nan 8.150 nan 0.000 0.471 78 G N -1.509 107.283 108.800 -0.012 0.000 2.164 78 G HA2 -0.088 3.847 3.960 -0.041 0.000 0.212 78 G HA3 -0.088 3.847 3.960 -0.041 0.000 0.212 78 G C -0.198 174.694 174.900 -0.013 0.000 1.031 78 G CA -0.019 45.075 45.100 -0.011 0.000 0.730 78 G HN 0.970 nan 8.290 nan 0.000 0.501 79 V N 0.796 120.692 119.914 -0.030 0.000 2.483 79 V HA 0.478 4.574 4.120 -0.041 0.000 0.297 79 V C -0.278 175.755 176.094 -0.102 0.000 1.027 79 V CA -1.321 60.949 62.300 -0.049 0.000 0.855 79 V CB 1.781 33.581 31.823 -0.037 0.000 0.995 79 V HN 0.239 nan 8.190 nan 0.000 0.424 80 D N 3.747 124.061 120.400 -0.145 0.000 2.358 80 D HA 0.435 5.050 4.640 -0.041 0.000 0.244 80 D C -0.270 175.845 176.300 -0.309 0.000 1.163 80 D CA -0.137 53.746 54.000 -0.194 0.000 0.945 80 D CB 1.475 42.178 40.800 -0.161 0.000 1.152 80 D HN 0.182 nan 8.370 nan 0.000 0.451 81 I N 1.303 121.725 120.570 -0.247 0.000 2.404 81 I HA 0.241 4.386 4.170 -0.041 0.000 0.293 81 I C -0.420 175.647 176.117 -0.084 0.000 0.992 81 I CA -0.602 60.560 61.300 -0.230 0.000 1.149 81 I CB 0.584 38.443 38.000 -0.236 0.000 1.315 81 I HN 0.233 nan 8.210 nan 0.000 0.446 82 Y N 4.457 124.676 120.300 -0.134 0.000 2.352 82 Y HA 0.511 5.037 4.550 -0.041 0.000 0.339 82 Y C 0.055 175.885 175.900 -0.117 0.000 0.992 82 Y CA -1.237 56.758 58.100 -0.175 0.000 1.100 82 Y CB 2.655 41.106 38.460 -0.014 0.000 1.192 82 Y HN 0.160 nan 8.280 nan 0.000 0.458 83 V N 3.252 123.119 119.914 -0.079 0.000 2.370 83 V HA 0.048 4.143 4.120 -0.041 0.000 0.283 83 V C -0.257 175.919 176.094 0.137 0.000 1.023 83 V CA -0.759 61.574 62.300 0.056 0.000 0.857 83 V CB 1.352 33.205 31.823 0.050 0.000 0.985 83 V HN 0.692 nan 8.190 nan 0.000 0.443 84 D N 4.056 124.561 120.400 0.175 0.000 2.349 84 D HA 0.071 4.687 4.640 -0.041 0.000 0.266 84 D C 0.130 176.562 176.300 0.220 0.000 1.293 84 D CA 0.342 54.445 54.000 0.173 0.000 0.926 84 D CB 0.639 41.562 40.800 0.206 0.000 1.090 84 D HN 0.568 nan 8.370 nan 0.000 0.502 85 T N 4.849 119.555 114.554 0.253 0.000 2.829 85 T HA 0.291 4.616 4.350 -0.041 0.000 0.282 85 T C 0.142 174.947 174.700 0.175 0.000 0.990 85 T CA -0.917 61.349 62.100 0.277 0.000 1.028 85 T CB 1.145 70.220 68.868 0.345 0.000 0.951 85 T HN 0.176 nan 8.240 nan 0.000 0.460 86 L N 4.935 126.218 121.223 0.099 0.000 2.259 86 L HA 0.401 4.717 4.340 -0.041 0.000 0.288 86 L C 1.177 177.977 176.870 -0.116 0.000 1.051 86 L CA 0.047 54.867 54.840 -0.033 0.000 0.824 86 L CB 0.363 42.363 42.059 -0.098 0.000 1.206 86 L HN 0.792 nan 8.230 nan 0.000 0.429 87 I N -0.533 119.939 120.570 -0.162 0.000 4.187 87 I HA 0.208 4.354 4.170 -0.041 0.000 0.326 87 I C 1.383 177.399 176.117 -0.167 0.000 1.302 87 I CA 0.210 61.377 61.300 -0.221 0.000 1.196 87 I CB 0.235 37.995 38.000 -0.399 0.000 1.095 87 I HN 0.446 nan 8.210 nan 0.000 0.411 88 N N 0.908 119.536 118.700 -0.119 0.000 2.368 88 N HA -0.027 4.689 4.740 -0.041 0.000 0.176 88 N C 0.582 176.135 175.510 0.072 0.000 1.021 88 N CA 0.814 53.880 53.050 0.026 0.000 0.888 88 N CB 0.251 38.862 38.487 0.205 0.000 0.995 88 N HN 0.663 nan 8.380 nan 0.000 0.437 89 H N -3.196 115.870 119.070 -0.007 0.000 2.984 89 H HA 0.406 4.938 4.556 -0.041 0.000 0.277 89 H C -0.955 174.358 175.328 -0.026 0.000 1.502 89 H CA -0.850 55.199 56.048 0.002 0.000 1.195 89 H CB 0.581 30.343 29.762 0.001 0.000 1.866 89 H HN -0.189 nan 8.280 nan 0.000 0.594 90 M N 0.124 119.784 119.600 0.100 0.000 2.719 90 M HA 0.567 5.022 4.480 -0.041 0.000 0.291 90 M C 0.411 176.704 176.300 -0.011 0.000 1.264 90 M CA -0.561 54.639 55.300 -0.166 0.000 0.811 90 M CB 1.970 34.195 32.600 -0.625 0.000 1.756 90 M HN 0.880 nan 8.290 nan 0.000 0.464 91 A N 0.893 123.654 122.820 -0.098 0.000 2.504 91 A HA 0.528 4.824 4.320 -0.041 0.000 0.242 91 A C 0.108 177.793 177.584 0.168 0.000 1.100 91 A CA 0.402 52.450 52.037 0.017 0.000 0.786 91 A CB -0.233 18.569 19.000 -0.330 0.000 1.050 91 A HN 0.902 nan 8.150 nan 0.000 0.512 92 A N -0.765 122.167 122.820 0.187 0.000 2.330 92 A HA 0.777 5.073 4.320 -0.041 0.000 0.329 92 A C 1.163 178.915 177.584 0.281 0.000 1.135 92 A CA 0.416 52.556 52.037 0.171 0.000 0.817 92 A CB 0.265 19.302 19.000 0.063 0.000 1.269 92 A HN 2.876 nan 8.150 nan 0.000 0.469 93 G N 0.062 108.956 108.800 0.156 0.000 2.596 93 G HA2 -0.014 3.922 3.960 -0.041 0.000 0.295 93 G HA3 -0.014 3.922 3.960 -0.041 0.000 0.295 93 G C 0.548 175.499 174.900 0.085 0.000 1.240 93 G CA 0.669 45.827 45.100 0.097 0.000 0.985 93 G HN 2.101 nan 8.290 nan 0.000 0.555 94 S N -0.977 114.656 115.700 -0.112 0.000 2.599 94 S HA 0.877 5.323 4.470 -0.041 0.000 0.287 94 S C 0.318 174.439 174.600 -0.800 0.000 1.105 94 S CA 0.882 58.753 58.200 -0.548 0.000 0.899 94 S CB 1.352 64.341 63.200 -0.353 0.000 1.100 94 S HN 2.615 nan 8.310 nan 0.000 0.482 95 G N 1.155 109.120 108.800 -1.392 0.000 2.452 95 G HA2 0.397 4.333 3.960 -0.041 0.000 0.224 95 G HA3 0.397 4.333 3.960 -0.041 0.000 0.224 95 G C -1.406 173.163 174.900 -0.551 0.000 1.208 95 G CA -0.217 44.424 45.100 -0.765 0.000 0.946 95 G HN 0.855 nan 8.290 nan 0.000 0.481 96 T N -0.315 114.206 114.554 -0.055 0.000 2.909 96 T HA 0.692 5.017 4.350 -0.041 0.000 0.299 96 T C 0.266 175.115 174.700 0.248 0.000 1.073 96 T CA 0.271 62.434 62.100 0.104 0.000 0.999 96 T CB 1.696 70.577 68.868 0.022 0.000 1.098 96 T HN 1.224 nan 8.240 nan 0.000 0.477 97 G N 0.286 109.213 108.800 0.211 0.000 2.488 97 G HA2 0.451 4.387 3.960 -0.041 0.000 0.318 97 G HA3 0.451 4.387 3.960 -0.041 0.000 0.318 97 G C 1.194 176.093 174.900 -0.002 0.000 1.188 97 G CA -0.226 44.941 45.100 0.111 0.000 0.944 97 G HN 0.807 nan 8.290 nan 0.000 0.495 98 T N -2.681 111.799 114.554 -0.123 0.000 3.025 98 T HA 0.054 4.379 4.350 -0.041 0.000 0.270 98 T C 1.721 176.372 174.700 -0.081 0.000 1.126 98 T CA 1.500 63.506 62.100 -0.158 0.000 1.105 98 T CB 0.036 68.687 68.868 -0.362 0.000 0.884 98 T HN 0.707 nan 8.240 nan 0.000 0.522 99 A N 0.025 122.815 122.820 -0.050 0.000 2.430 99 A HA 0.697 4.992 4.320 -0.041 0.000 0.243 99 A C 1.802 179.385 177.584 -0.001 0.000 1.254 99 A CA 0.260 52.285 52.037 -0.019 0.000 0.914 99 A CB -0.560 18.432 19.000 -0.014 0.000 0.998 99 A HN 1.249 nan 8.150 nan 0.000 0.515 100 G N -0.352 108.451 108.800 0.004 0.000 2.157 100 G HA2 -0.217 3.719 3.960 -0.041 0.000 0.239 100 G HA3 -0.217 3.719 3.960 -0.041 0.000 0.239 100 G C -0.098 174.817 174.900 0.026 0.000 0.982 100 G CA 0.037 45.145 45.100 0.012 0.000 0.650 100 G HN 0.452 nan 8.290 nan 0.000 0.527 101 N N 0.540 119.267 118.700 0.046 0.000 2.515 101 N HA 0.587 5.303 4.740 -0.041 0.000 0.279 101 N C 0.000 175.577 175.510 0.111 0.000 1.164 101 N CA 0.200 53.291 53.050 0.069 0.000 0.982 101 N CB 1.401 39.933 38.487 0.076 0.000 1.170 101 N HN 0.216 nan 8.380 nan 0.000 0.474 102 S N 0.416 116.166 115.700 0.082 0.000 2.638 102 S HA 0.777 5.223 4.470 -0.041 0.000 0.298 102 S C -0.599 174.060 174.600 0.099 0.000 1.111 102 S CA -0.659 57.561 58.200 0.034 0.000 1.027 102 S CB 0.776 63.944 63.200 -0.052 0.000 1.064 102 S HN 0.510 nan 8.310 nan 0.000 0.525 103 F N -1.828 118.025 119.950 -0.161 0.000 2.693 103 F HA 0.880 5.383 4.527 -0.040 0.000 0.309 103 F C -0.416 175.171 175.800 -0.356 0.000 1.129 103 F CA -0.689 57.086 58.000 -0.376 0.000 0.948 103 F CB 1.184 39.827 39.000 -0.596 0.000 1.315 103 F HN 0.851 nan 8.300 nan 0.000 0.447 104 G N 0.847 109.437 108.800 -0.350 0.000 2.443 104 G HA2 0.354 4.289 3.960 -0.041 0.000 0.303 104 G HA3 0.354 4.289 3.960 -0.041 0.000 0.303 104 G C -1.446 173.341 174.900 -0.188 0.000 1.613 104 G CA -0.577 44.348 45.100 -0.293 0.000 0.879 104 G HN 1.315 nan 8.290 nan 0.000 0.632 105 N N 0.849 119.471 118.700 -0.130 0.000 2.708 105 N HA -0.189 4.527 4.740 -0.041 0.000 0.255 105 N C 0.558 176.020 175.510 -0.081 0.000 1.046 105 N CA 0.741 53.740 53.050 -0.085 0.000 0.715 105 N CB -0.431 38.019 38.487 -0.062 0.000 0.895 105 N HN 0.944 nan 8.380 nan 0.000 0.545 106 K N -1.475 118.849 120.400 -0.127 0.000 2.975 106 K HA -0.238 4.057 4.320 -0.041 0.000 0.257 106 K C -0.516 176.160 176.600 0.126 0.000 1.005 106 K CA 0.967 57.175 56.287 -0.132 0.000 0.738 106 K CB -0.922 31.442 32.500 -0.226 0.000 1.236 106 K HN 0.389 nan 8.250 nan 0.000 0.483 107 S N 0.610 116.263 115.700 -0.080 0.000 2.667 107 S HA 0.612 5.058 4.470 -0.041 0.000 0.304 107 S C -0.554 173.972 174.600 -0.122 0.000 1.135 107 S CA -0.863 57.362 58.200 0.041 0.000 1.125 107 S CB 0.346 63.548 63.200 0.003 0.000 0.996 107 S HN 0.241 nan 8.310 nan 0.000 0.474 108 F N 4.022 124.119 119.950 0.245 0.000 2.525 108 F HA 0.535 5.038 4.527 -0.040 0.000 0.346 108 F C -1.038 174.815 175.800 0.089 0.000 1.072 108 F CA -2.014 56.096 58.000 0.183 0.000 1.033 108 F CB 0.848 39.959 39.000 0.186 0.000 1.324 108 F HN 0.308 nan 8.300 nan 0.000 0.491 109 P HA -0.065 nan 4.420 nan 0.000 0.226 109 P C 0.686 177.995 177.300 0.016 0.000 1.153 109 P CA 1.589 64.738 63.100 0.081 0.000 0.777 109 P CB 0.186 31.911 31.700 0.041 0.000 0.794 110 I N -7.717 112.820 120.570 -0.055 0.000 4.338 110 I HA 0.358 4.503 4.170 -0.041 0.000 0.329 110 I C -0.522 175.436 176.117 -0.265 0.000 1.378 110 I CA -0.594 60.570 61.300 -0.227 0.000 1.170 110 I CB 0.290 37.997 38.000 -0.489 0.000 1.206 110 I HN -0.328 nan 8.210 nan 0.000 0.432 111 Y N 1.669 122.088 120.300 0.199 0.000 2.492 111 Y HA 0.629 5.154 4.550 -0.041 0.000 0.346 111 Y C 0.211 176.280 175.900 0.281 0.000 0.997 111 Y CA -1.497 56.714 58.100 0.186 0.000 1.025 111 Y CB 2.044 40.558 38.460 0.091 0.000 1.263 111 Y HN 0.126 nan 8.280 nan 0.000 0.454 112 S N 1.013 116.927 115.700 0.356 0.000 2.704 112 S HA 0.533 4.979 4.470 -0.041 0.000 0.305 112 S C -2.464 172.372 174.600 0.392 0.000 1.107 112 S CA -1.783 56.588 58.200 0.286 0.000 0.993 112 S CB 2.396 65.664 63.200 0.113 0.000 1.110 112 S HN 0.319 nan 8.310 nan 0.000 0.534 113 P HA -0.075 nan 4.420 nan 0.000 0.218 113 P C 0.810 178.289 177.300 0.298 0.000 1.146 113 P CA 1.159 64.460 63.100 0.335 0.000 0.813 113 P CB -0.009 31.791 31.700 0.167 0.000 0.778 114 Q N -1.228 118.674 119.800 0.169 0.000 2.451 114 Q HA -0.031 4.284 4.340 -0.041 0.000 0.206 114 Q C 1.084 177.097 176.000 0.022 0.000 0.947 114 Q CA 0.852 56.710 55.803 0.091 0.000 0.937 114 Q CB -0.608 28.154 28.738 0.041 0.000 1.025 114 Q HN 0.282 nan 8.270 nan 0.000 0.511 115 D N -0.795 119.573 120.400 -0.053 0.000 2.340 115 D HA 0.057 4.673 4.640 -0.041 0.000 0.220 115 D C -0.446 175.483 176.300 -0.619 0.000 1.039 115 D CA 0.313 54.124 54.000 -0.316 0.000 0.866 115 D CB 0.285 40.880 40.800 -0.342 0.000 0.913 115 D HN 0.129 nan 8.370 nan 0.000 0.523 116 F N -0.422 119.471 119.950 -0.096 0.000 2.541 116 F HA 0.337 4.839 4.527 -0.041 0.000 0.331 116 F C 0.970 176.733 175.800 -0.061 0.000 1.057 116 F CA -0.983 56.934 58.000 -0.138 0.000 0.975 116 F CB 0.872 39.846 39.000 -0.044 0.000 1.246 116 F HN -0.230 nan 8.300 nan 0.000 0.484 117 H N -0.326 118.856 119.070 0.186 0.000 2.615 117 H HA 0.437 4.968 4.556 -0.041 0.000 0.363 117 H C 0.299 175.688 175.328 0.102 0.000 1.148 117 H CA -0.338 55.766 56.048 0.094 0.000 1.401 117 H CB 0.711 30.496 29.762 0.038 0.000 1.461 117 H HN 0.748 nan 8.280 nan 0.000 0.588 118 E N 1.660 121.987 120.200 0.212 0.000 2.442 118 E HA 0.012 4.338 4.350 -0.041 0.000 0.262 118 E C -0.085 176.579 176.600 0.107 0.000 1.004 118 E CA -0.144 56.336 56.400 0.134 0.000 0.928 118 E CB 0.194 29.957 29.700 0.105 0.000 0.937 118 E HN 0.597 nan 8.360 nan 0.000 0.446 119 S N 0.313 116.058 115.700 0.075 0.000 2.516 119 S HA 0.412 4.858 4.470 -0.041 0.000 0.282 119 S C 0.106 174.728 174.600 0.037 0.000 1.286 119 S CA 0.157 58.385 58.200 0.047 0.000 1.066 119 S CB -1.006 62.208 63.200 0.023 0.000 0.884 119 S HN 1.084 nan 8.310 nan 0.000 0.491 120 c N 1.561 120.177 118.600 0.027 0.000 3.239 120 c HA 0.760 5.306 4.570 -0.041 0.000 0.317 120 c C -0.200 173.890 174.090 0.001 0.000 1.310 120 c CA -1.060 55.280 56.329 0.019 0.000 1.371 120 c CB 0.907 43.437 42.510 0.033 0.000 1.714 120 c HN 0.571 nan 8.230 nan 0.000 0.473 121 T N 1.821 116.373 114.554 -0.005 0.000 2.829 121 T HA 0.540 4.866 4.350 -0.041 0.000 0.282 121 T C -0.025 174.657 174.700 -0.031 0.000 0.990 121 T CA -0.083 62.006 62.100 -0.017 0.000 1.028 121 T CB 0.667 69.526 68.868 -0.014 0.000 0.951 121 T HN 0.588 nan 8.240 nan 0.000 0.460 122 I N 3.809 124.352 120.570 -0.044 0.000 2.416 122 I HA 0.213 4.359 4.170 -0.041 0.000 0.288 122 I C 0.415 176.487 176.117 -0.075 0.000 1.051 122 I CA -0.377 60.868 61.300 -0.091 0.000 1.375 122 I CB 0.578 38.520 38.000 -0.095 0.000 1.407 122 I HN 0.585 nan 8.210 nan 0.000 0.516 123 N N 3.896 122.539 118.700 -0.096 0.000 2.472 123 N HA 0.158 4.874 4.740 -0.041 0.000 0.289 123 N C 0.818 176.326 175.510 -0.004 0.000 1.156 123 N CA -0.593 52.439 53.050 -0.030 0.000 0.940 123 N CB 0.842 39.321 38.487 -0.014 0.000 1.200 123 N HN 0.460 nan 8.380 nan 0.000 0.511 124 N N 0.264 119.027 118.700 0.107 0.000 2.094 124 N HA -0.218 4.498 4.740 -0.041 0.000 0.191 124 N C 1.170 176.808 175.510 0.213 0.000 1.023 124 N CA 2.116 55.304 53.050 0.231 0.000 0.857 124 N CB -0.069 38.506 38.487 0.148 0.000 1.013 124 N HN 0.574 nan 8.380 nan 0.000 0.426 125 S N -1.020 114.736 115.700 0.094 0.000 2.423 125 S HA -0.065 4.380 4.470 -0.041 0.000 0.231 125 S C 1.366 175.987 174.600 0.036 0.000 1.014 125 S CA 0.980 59.222 58.200 0.070 0.000 0.965 125 S CB -0.300 62.924 63.200 0.039 0.000 0.785 125 S HN 0.250 nan 8.310 nan 0.000 0.495 126 D N 1.273 121.647 120.400 -0.044 0.000 2.182 126 D HA -0.091 4.525 4.640 -0.041 0.000 0.201 126 D C 1.420 177.642 176.300 -0.131 0.000 0.986 126 D CA 1.151 55.078 54.000 -0.121 0.000 0.847 126 D CB -0.548 40.117 40.800 -0.224 0.000 0.942 126 D HN 0.600 nan 8.370 nan 0.000 0.467 127 Y N 0.507 120.806 120.300 -0.003 0.000 2.333 127 Y HA -0.075 4.451 4.550 -0.040 0.000 0.290 127 Y C 2.588 178.484 175.900 -0.006 0.000 1.144 127 Y CA 1.159 59.248 58.100 -0.018 0.000 1.228 127 Y CB -0.312 38.136 38.460 -0.019 0.000 0.985 127 Y HN 0.022 nan 8.280 nan 0.000 0.542 128 G N -0.194 108.692 108.800 0.144 0.000 2.453 128 G HA2 -0.130 3.806 3.960 -0.041 0.000 0.215 128 G HA3 -0.130 3.806 3.960 -0.041 0.000 0.215 128 G C 0.450 175.383 174.900 0.056 0.000 1.147 128 G CA 0.535 45.690 45.100 0.091 0.000 0.802 128 G HN 0.583 nan 8.290 nan 0.000 0.535 129 N N -1.202 117.521 118.700 0.038 0.000 2.651 129 N HA 0.234 4.950 4.740 -0.041 0.000 0.277 129 N C -1.722 173.797 175.510 0.016 0.000 1.787 129 N CA -0.415 52.650 53.050 0.026 0.000 0.818 129 N CB 1.110 39.610 38.487 0.022 0.000 1.316 129 N HN -0.092 nan 8.380 nan 0.000 0.503 130 D N 1.664 122.073 120.400 0.014 0.000 3.198 130 D HA -0.004 4.612 4.640 -0.041 0.000 0.237 130 D C 1.049 177.357 176.300 0.014 0.000 1.468 130 D CA -0.198 53.815 54.000 0.022 0.000 0.948 130 D CB 0.551 41.360 40.800 0.014 0.000 1.479 130 D HN 0.557 nan 8.370 nan 0.000 0.611 131 R N 0.464 120.981 120.500 0.029 0.000 2.127 131 R HA -0.201 4.115 4.340 -0.041 0.000 0.238 131 R C 1.829 178.131 176.300 0.002 0.000 1.134 131 R CA 1.041 57.147 56.100 0.010 0.000 0.975 131 R CB -0.653 29.665 30.300 0.029 0.000 0.865 131 R HN 0.337 nan 8.270 nan 0.000 0.447 132 Y N 1.859 122.126 120.300 -0.056 0.000 2.053 132 Y HA -0.186 4.340 4.550 -0.041 0.000 0.277 132 Y C 2.271 178.119 175.900 -0.087 0.000 1.159 132 Y CA 1.854 59.913 58.100 -0.068 0.000 1.125 132 Y CB -0.080 38.343 38.460 -0.061 0.000 0.969 132 Y HN -0.058 nan 8.280 nan 0.000 0.492 133 R N -0.605 119.918 120.500 0.038 0.000 2.120 133 R HA -0.129 4.186 4.340 -0.041 0.000 0.234 133 R C 2.156 178.350 176.300 -0.177 0.000 1.123 133 R CA 1.367 57.425 56.100 -0.070 0.000 0.975 133 R CB -0.557 29.745 30.300 0.004 0.000 0.866 133 R HN 0.316 nan 8.270 nan 0.000 0.446 134 V N 1.218 121.014 119.914 -0.198 0.000 2.307 134 V HA -0.240 3.856 4.120 -0.041 0.000 0.245 134 V C 2.012 178.013 176.094 -0.154 0.000 1.045 134 V CA 1.783 63.927 62.300 -0.259 0.000 1.024 134 V CB -0.326 31.329 31.823 -0.281 0.000 0.651 134 V HN 0.394 nan 8.190 nan 0.000 0.449 135 Q N -0.702 119.005 119.800 -0.154 0.000 2.408 135 Q HA 0.067 4.383 4.340 -0.041 0.000 0.205 135 Q C 1.498 177.408 176.000 -0.150 0.000 0.919 135 Q CA 0.463 56.216 55.803 -0.084 0.000 0.932 135 Q CB 0.090 28.792 28.738 -0.060 0.000 1.058 135 Q HN 0.610 nan 8.270 nan 0.000 0.517 136 N N -0.541 117.942 118.700 -0.362 0.000 2.397 136 N HA 0.069 4.784 4.740 -0.041 0.000 0.190 136 N C 0.332 175.702 175.510 -0.232 0.000 1.099 136 N CA 0.151 52.881 53.050 -0.534 0.000 0.876 136 N CB 0.620 38.473 38.487 -1.056 0.000 1.143 136 N HN 0.089 nan 8.380 nan 0.000 0.468 137 c N 1.866 120.373 118.600 -0.155 0.000 2.470 137 c HA 0.270 4.816 4.570 -0.041 0.000 0.350 137 c C 0.869 174.964 174.090 0.008 0.000 1.341 137 c CA -0.787 55.513 56.329 -0.049 0.000 2.440 137 c CB 0.614 43.095 42.510 -0.049 0.000 2.295 137 c HN 0.309 nan 8.230 nan 0.000 0.645 138 E N 0.623 120.826 120.200 0.004 0.000 2.338 138 E HA 0.297 4.622 4.350 -0.041 0.000 0.272 138 E C -0.798 175.775 176.600 -0.045 0.000 1.029 138 E CA -0.330 56.061 56.400 -0.014 0.000 0.872 138 E CB 0.646 30.331 29.700 -0.025 0.000 1.015 138 E HN 0.364 nan 8.360 nan 0.000 0.417 139 L N 4.634 125.795 121.223 -0.104 0.000 2.261 139 L HA 0.080 4.395 4.340 -0.041 0.000 0.289 139 L C -0.022 176.727 176.870 -0.200 0.000 1.059 139 L CA -0.099 54.645 54.840 -0.160 0.000 0.816 139 L CB 0.673 42.511 42.059 -0.369 0.000 1.191 139 L HN 0.544 nan 8.230 nan 0.000 0.431 140 V N 4.505 124.339 119.914 -0.133 0.000 3.525 140 V HA -0.267 3.829 4.120 -0.041 0.000 0.200 140 V C 1.509 177.513 176.094 -0.151 0.000 0.451 140 V CA 1.383 63.592 62.300 -0.151 0.000 1.037 140 V CB -2.576 29.114 31.823 -0.221 0.000 1.164 140 V HN 1.547 nan 8.190 nan 0.000 1.195 141 G N -2.010 106.720 108.800 -0.117 0.000 2.195 141 G HA2 -0.206 3.729 3.960 -0.041 0.000 0.246 141 G HA3 -0.206 3.729 3.960 -0.041 0.000 0.246 141 G C -0.054 174.791 174.900 -0.091 0.000 0.984 141 G CA -0.022 45.023 45.100 -0.091 0.000 0.633 141 G HN 0.693 nan 8.290 nan 0.000 0.525 142 L N 1.590 122.724 121.223 -0.147 0.000 2.455 142 L HA 0.547 4.863 4.340 -0.041 0.000 0.272 142 L C 1.449 178.286 176.870 -0.055 0.000 1.174 142 L CA 0.493 55.255 54.840 -0.131 0.000 0.869 142 L CB 0.068 41.900 42.059 -0.380 0.000 1.130 142 L HN 0.592 nan 8.230 nan 0.000 0.474 143 A N 3.430 126.229 122.820 -0.035 0.000 2.561 143 A HA -0.016 4.280 4.320 -0.041 0.000 0.251 143 A C 0.271 177.915 177.584 0.100 0.000 1.062 143 A CA -0.123 51.847 52.037 -0.111 0.000 0.761 143 A CB -0.428 18.280 19.000 -0.487 0.000 0.986 143 A HN 0.742 nan 8.150 nan 0.000 0.510 144 D N 2.563 123.061 120.400 0.164 0.000 2.316 144 D HA 0.413 5.029 4.640 -0.041 0.000 0.245 144 D C 0.071 176.507 176.300 0.227 0.000 1.171 144 D CA -0.029 54.105 54.000 0.224 0.000 0.856 144 D CB 0.325 41.263 40.800 0.231 0.000 1.090 144 D HN 0.485 nan 8.370 nan 0.000 0.476 145 L N 2.683 123.944 121.223 0.064 0.000 2.461 145 L HA 0.105 4.420 4.340 -0.041 0.000 0.272 145 L C 0.674 177.202 176.870 -0.570 0.000 1.197 145 L CA -0.070 54.572 54.840 -0.330 0.000 0.836 145 L CB 0.533 42.328 42.059 -0.439 0.000 1.105 145 L HN 0.462 nan 8.230 nan 0.000 0.477 146 D N 0.862 120.852 120.400 -0.684 0.000 2.517 146 D HA 0.003 4.618 4.640 -0.041 0.000 0.220 146 D C 1.288 177.378 176.300 -0.351 0.000 1.158 146 D CA -0.227 53.348 54.000 -0.707 0.000 0.992 146 D CB 0.494 41.042 40.800 -0.419 0.000 1.058 146 D HN 0.575 nan 8.370 nan 0.000 0.516 147 T N -0.322 114.076 114.554 -0.259 0.000 3.139 147 T HA -0.069 4.257 4.350 -0.041 0.000 0.267 147 T C 1.527 176.187 174.700 -0.067 0.000 1.164 147 T CA 0.714 62.733 62.100 -0.134 0.000 1.075 147 T CB 0.051 68.874 68.868 -0.074 0.000 0.904 147 T HN 0.254 nan 8.240 nan 0.000 0.540 148 A N 1.020 123.821 122.820 -0.031 0.000 2.147 148 A HA 0.412 4.707 4.320 -0.041 0.000 0.211 148 A C 1.472 179.051 177.584 -0.009 0.000 1.160 148 A CA 0.108 52.147 52.037 0.003 0.000 0.781 148 A CB -0.208 18.823 19.000 0.051 0.000 0.842 148 A HN 0.491 nan 8.150 nan 0.000 0.475 149 S N 0.287 115.968 115.700 -0.030 0.000 2.533 149 S HA 0.027 4.473 4.470 -0.041 0.000 0.282 149 S C 1.057 175.662 174.600 0.009 0.000 1.304 149 S CA 0.028 58.226 58.200 -0.003 0.000 1.063 149 S CB 0.286 63.482 63.200 -0.007 0.000 0.881 149 S HN 0.493 nan 8.310 nan 0.000 0.493 150 N N 3.426 122.147 118.700 0.034 0.000 2.166 150 N HA -0.159 4.557 4.740 -0.041 0.000 0.186 150 N C 1.408 176.941 175.510 0.039 0.000 1.019 150 N CA 1.836 54.902 53.050 0.026 0.000 0.856 150 N CB -0.435 38.073 38.487 0.036 0.000 0.993 150 N HN 0.830 nan 8.380 nan 0.000 0.426 151 Y N 0.274 120.564 120.300 -0.016 0.000 2.181 151 Y HA -0.127 4.399 4.550 -0.041 0.000 0.288 151 Y C 2.006 177.919 175.900 0.022 0.000 1.146 151 Y CA 1.418 59.519 58.100 0.002 0.000 1.164 151 Y CB -0.457 38.008 38.460 0.008 0.000 0.982 151 Y HN -0.069 nan 8.280 nan 0.000 0.515 152 V N 0.948 120.845 119.914 -0.028 0.000 2.295 152 V HA -0.343 3.752 4.120 -0.041 0.000 0.246 152 V C 2.229 178.232 176.094 -0.151 0.000 1.049 152 V CA 2.370 64.612 62.300 -0.096 0.000 1.024 152 V CB -0.856 30.880 31.823 -0.144 0.000 0.648 152 V HN 0.465 nan 8.190 nan 0.000 0.447 153 Q N -0.014 119.709 119.800 -0.129 0.000 2.170 153 Q HA -0.188 4.128 4.340 -0.041 0.000 0.203 153 Q C 2.130 178.042 176.000 -0.148 0.000 0.976 153 Q CA 1.409 57.134 55.803 -0.131 0.000 0.858 153 Q CB -0.302 28.380 28.738 -0.094 0.000 0.907 153 Q HN 0.647 nan 8.270 nan 0.000 0.433 154 N N 0.215 118.813 118.700 -0.170 0.000 2.171 154 N HA -0.112 4.604 4.740 -0.041 0.000 0.184 154 N C 2.074 177.461 175.510 -0.204 0.000 1.021 154 N CA 1.936 54.884 53.050 -0.170 0.000 0.854 154 N CB -0.424 37.971 38.487 -0.155 0.000 0.994 154 N HN 0.410 nan 8.380 nan 0.000 0.426 155 T N -0.677 113.697 114.554 -0.299 0.000 2.821 155 T HA 0.047 4.373 4.350 -0.041 0.000 0.267 155 T C 2.098 176.706 174.700 -0.152 0.000 1.046 155 T CA 0.595 62.558 62.100 -0.229 0.000 1.139 155 T CB -0.365 68.327 68.868 -0.293 0.000 0.871 155 T HN 0.092 nan 8.240 nan 0.000 0.454 156 I N 1.619 122.088 120.570 -0.170 0.000 2.286 156 I HA 0.004 4.149 4.170 -0.041 0.000 0.245 156 I C 3.217 179.206 176.117 -0.212 0.000 1.104 156 I CA 1.063 62.211 61.300 -0.254 0.000 1.397 156 I CB -0.589 37.268 38.000 -0.238 0.000 1.072 156 I HN 0.354 nan 8.210 nan 0.000 0.417 157 A N 0.780 123.490 122.820 -0.183 0.000 1.969 157 A HA -0.104 4.192 4.320 -0.041 0.000 0.218 157 A C 2.509 180.007 177.584 -0.143 0.000 1.169 157 A CA 1.673 53.608 52.037 -0.170 0.000 0.635 157 A CB -0.613 18.306 19.000 -0.134 0.000 0.810 157 A HN 0.429 nan 8.150 nan 0.000 0.445 158 A N -1.390 121.364 122.820 -0.111 0.000 1.898 158 A HA -0.091 4.204 4.320 -0.041 0.000 0.216 158 A C 2.101 179.663 177.584 -0.037 0.000 1.181 158 A CA 1.426 53.423 52.037 -0.067 0.000 0.620 158 A CB -0.818 18.152 19.000 -0.050 0.000 0.819 158 A HN 0.747 nan 8.150 nan 0.000 0.442 159 Y N 0.578 120.745 120.300 -0.222 0.000 2.097 159 Y HA -0.251 4.275 4.550 -0.041 0.000 0.282 159 Y C 2.072 177.858 175.900 -0.191 0.000 1.152 159 Y CA 1.983 59.938 58.100 -0.242 0.000 1.136 159 Y CB -0.208 37.939 38.460 -0.523 0.000 0.975 159 Y HN 0.271 nan 8.280 nan 0.000 0.498 160 I N 0.764 121.097 120.570 -0.396 0.000 2.179 160 I HA -0.364 3.781 4.170 -0.041 0.000 0.242 160 I C 1.853 177.787 176.117 -0.304 0.000 1.088 160 I CA 1.452 62.398 61.300 -0.591 0.000 1.357 160 I CB -0.628 36.947 38.000 -0.709 0.000 1.051 160 I HN 0.355 nan 8.210 nan 0.000 0.409 161 N N 0.776 119.363 118.700 -0.189 0.000 2.289 161 N HA -0.171 4.545 4.740 -0.041 0.000 0.184 161 N C 1.362 176.852 175.510 -0.035 0.000 1.016 161 N CA 1.244 54.243 53.050 -0.084 0.000 0.872 161 N CB -0.363 38.084 38.487 -0.066 0.000 0.973 161 N HN 0.369 nan 8.380 nan 0.000 0.433 162 D N 0.713 121.087 120.400 -0.044 0.000 2.103 162 D HA 0.019 4.634 4.640 -0.041 0.000 0.199 162 D C 2.141 178.453 176.300 0.019 0.000 0.978 162 D CA 0.424 54.423 54.000 -0.001 0.000 0.829 162 D CB -0.233 40.581 40.800 0.024 0.000 0.981 162 D HN 0.164 nan 8.370 nan 0.000 0.464 163 L N 0.598 121.816 121.223 -0.007 0.000 2.187 163 L HA -0.191 4.125 4.340 -0.041 0.000 0.213 163 L C 2.415 179.365 176.870 0.133 0.000 1.100 163 L CA 1.023 55.911 54.840 0.081 0.000 0.765 163 L CB -0.365 41.750 42.059 0.093 0.000 0.904 163 L HN 0.094 nan 8.230 nan 0.000 0.437 164 Q N -0.253 119.637 119.800 0.150 0.000 2.083 164 Q HA -0.141 4.175 4.340 -0.041 0.000 0.198 164 Q C 2.540 178.576 176.000 0.059 0.000 0.969 164 Q CA 1.407 57.287 55.803 0.128 0.000 0.838 164 Q CB -0.195 28.616 28.738 0.122 0.000 0.900 164 Q HN 0.560 nan 8.270 nan 0.000 0.436 165 A N 1.344 124.190 122.820 0.043 0.000 1.908 165 A HA -0.195 4.101 4.320 -0.041 0.000 0.218 165 A C 2.024 179.624 177.584 0.027 0.000 1.181 165 A CA 1.243 53.297 52.037 0.028 0.000 0.627 165 A CB -0.741 18.273 19.000 0.024 0.000 0.818 165 A HN 0.314 nan 8.150 nan 0.000 0.445 166 I N -1.574 119.020 120.570 0.040 0.000 2.454 166 I HA -0.106 4.040 4.170 -0.041 0.000 0.254 166 I C 1.830 177.947 176.117 -0.000 0.000 1.156 166 I CA 1.222 62.544 61.300 0.037 0.000 1.433 166 I CB -0.121 37.933 38.000 0.090 0.000 1.082 166 I HN 0.570 nan 8.210 nan 0.000 0.432 167 G N -0.071 108.729 108.800 0.001 0.000 2.227 167 G HA2 -0.176 3.759 3.960 -0.041 0.000 0.168 167 G HA3 -0.176 3.759 3.960 -0.041 0.000 0.168 167 G C 0.266 175.134 174.900 -0.053 0.000 1.006 167 G CA -0.209 44.874 45.100 -0.029 0.000 0.684 167 G HN 0.061 nan 8.290 nan 0.000 0.489 168 V N 1.090 120.975 119.914 -0.048 0.000 2.763 168 V HA 0.230 4.326 4.120 -0.041 0.000 0.306 168 V C 1.410 177.425 176.094 -0.132 0.000 1.059 168 V CA 1.178 63.398 62.300 -0.134 0.000 1.138 168 V CB 1.410 33.123 31.823 -0.184 0.000 0.940 168 V HN 0.351 nan 8.190 nan 0.000 0.489 169 K N 2.062 122.377 120.400 -0.143 0.000 2.402 169 K HA 0.347 4.643 4.320 -0.041 0.000 0.204 169 K C 0.498 177.046 176.600 -0.087 0.000 1.056 169 K CA 0.343 56.599 56.287 -0.051 0.000 1.069 169 K CB 1.288 33.802 32.500 0.024 0.000 0.888 169 K HN 0.865 nan 8.250 nan 0.000 0.546 170 G N 0.398 109.012 108.800 -0.310 0.000 2.692 170 G HA2 0.640 4.576 3.960 -0.041 0.000 0.291 170 G HA3 0.640 4.576 3.960 -0.041 0.000 0.291 170 G C -1.664 172.670 174.900 -0.942 0.000 1.423 170 G CA -0.561 44.238 45.100 -0.501 0.000 0.843 170 G HN -0.027 nan 8.290 nan 0.000 0.486 171 F N -0.582 119.166 119.950 -0.337 0.000 2.601 171 F HA 0.640 5.142 4.527 -0.041 0.000 0.309 171 F C 0.153 175.526 175.800 -0.711 0.000 1.089 171 F CA -0.894 56.894 58.000 -0.354 0.000 0.940 171 F CB 2.822 41.651 39.000 -0.284 0.000 1.273 171 F HN 0.423 nan 8.300 nan 0.000 0.450 172 R N 2.484 122.707 120.500 -0.461 0.000 2.310 172 R HA 0.497 4.812 4.340 -0.041 0.000 0.324 172 R C -1.804 174.394 176.300 -0.169 0.000 0.955 172 R CA -0.516 55.055 56.100 -0.882 0.000 0.830 172 R CB 0.543 30.398 30.300 -0.743 0.000 1.154 172 R HN 0.439 nan 8.270 nan 0.000 0.458 173 F N 3.687 123.471 119.950 -0.276 0.000 2.375 173 F HA 0.154 4.657 4.527 -0.040 0.000 0.362 173 F C 0.769 176.539 175.800 -0.049 0.000 1.129 173 F CA -1.095 56.842 58.000 -0.106 0.000 1.154 173 F CB 0.488 39.441 39.000 -0.079 0.000 1.205 173 F HN 0.461 nan 8.300 nan 0.000 0.513 174 D N 3.013 123.541 120.400 0.213 0.000 2.350 174 D HA 0.309 4.925 4.640 -0.041 0.000 0.249 174 D C 0.494 176.901 176.300 0.178 0.000 1.119 174 D CA 0.368 54.494 54.000 0.209 0.000 0.886 174 D CB 1.148 42.134 40.800 0.311 0.000 1.195 174 D HN 0.767 nan 8.370 nan 0.000 0.437 175 A N 3.180 126.106 122.820 0.176 0.000 2.846 175 A HA -0.194 4.102 4.320 -0.041 0.000 0.287 175 A C 1.548 179.245 177.584 0.189 0.000 1.469 175 A CA 0.922 53.073 52.037 0.189 0.000 0.757 175 A CB -2.148 16.954 19.000 0.170 0.000 1.033 175 A HN 0.491 nan 8.150 nan 0.000 0.516 176 S N -0.873 114.880 115.700 0.088 0.000 2.447 176 S HA -0.113 4.333 4.470 -0.041 0.000 0.233 176 S C 1.755 176.286 174.600 -0.116 0.000 1.006 176 S CA 1.497 59.680 58.200 -0.028 0.000 0.957 176 S CB -0.104 63.003 63.200 -0.156 0.000 0.773 176 S HN 0.830 nan 8.310 nan 0.000 0.507 177 K N 0.541 120.913 120.400 -0.046 0.000 2.211 177 K HA -0.088 4.208 4.320 -0.041 0.000 0.203 177 K C 0.786 177.387 176.600 0.002 0.000 1.050 177 K CA 1.085 57.347 56.287 -0.042 0.000 0.945 177 K CB -0.049 32.421 32.500 -0.049 0.000 0.732 177 K HN 0.388 nan 8.250 nan 0.000 0.451 178 H N -0.821 118.302 119.070 0.088 0.000 2.536 178 H HA 0.173 4.704 4.556 -0.041 0.000 0.276 178 H C -0.996 174.388 175.328 0.092 0.000 1.019 178 H CA -0.083 56.020 56.048 0.091 0.000 1.159 178 H CB 0.467 30.285 29.762 0.094 0.000 1.373 178 H HN -0.147 nan 8.280 nan 0.000 0.584 179 V N 0.576 120.608 119.914 0.197 0.000 2.569 179 V HA 0.507 4.603 4.120 -0.041 0.000 0.301 179 V C 0.110 176.332 176.094 0.213 0.000 1.044 179 V CA -1.471 60.929 62.300 0.166 0.000 0.874 179 V CB 1.653 33.546 31.823 0.116 0.000 1.002 179 V HN 0.372 nan 8.190 nan 0.000 0.424 180 A N 3.384 126.282 122.820 0.129 0.000 2.567 180 A HA 0.473 4.769 4.320 -0.041 0.000 0.240 180 A C 1.657 179.285 177.584 0.074 0.000 1.053 180 A CA 0.626 52.714 52.037 0.084 0.000 0.755 180 A CB 0.277 19.299 19.000 0.036 0.000 0.978 180 A HN 1.631 nan 8.150 nan 0.000 0.507 181 A N 2.800 125.586 122.820 -0.056 0.000 1.986 181 A HA -0.092 4.203 4.320 -0.041 0.000 0.220 181 A C 2.404 179.958 177.584 -0.050 0.000 1.171 181 A CA 2.310 54.253 52.037 -0.157 0.000 0.640 181 A CB -0.774 17.922 19.000 -0.506 0.000 0.811 181 A HN 0.912 nan 8.150 nan 0.000 0.451 182 S N 0.379 116.054 115.700 -0.042 0.000 2.368 182 S HA -0.159 4.286 4.470 -0.041 0.000 0.225 182 S C 1.541 176.139 174.600 -0.003 0.000 1.030 182 S CA 1.414 59.602 58.200 -0.021 0.000 0.999 182 S CB -0.436 62.756 63.200 -0.014 0.000 0.844 182 S HN 0.637 nan 8.310 nan 0.000 0.459 183 D N 1.398 121.802 120.400 0.007 0.000 2.144 183 D HA 0.001 4.617 4.640 -0.041 0.000 0.199 183 D C 1.810 178.103 176.300 -0.011 0.000 0.984 183 D CA 0.725 54.725 54.000 -0.001 0.000 0.834 183 D CB -0.327 40.476 40.800 0.005 0.000 0.955 183 D HN 0.369 nan 8.370 nan 0.000 0.465 184 I N 0.831 121.414 120.570 0.022 0.000 2.252 184 I HA -0.247 3.898 4.170 -0.041 0.000 0.245 184 I C 2.339 178.484 176.117 0.046 0.000 1.102 184 I CA 0.940 62.263 61.300 0.038 0.000 1.385 184 I CB -0.229 37.868 38.000 0.162 0.000 1.064 184 I HN -0.020 nan 8.210 nan 0.000 0.414 185 Q N 0.264 120.085 119.800 0.036 0.000 2.170 185 Q HA -0.144 4.171 4.340 -0.041 0.000 0.203 185 Q C 2.393 178.397 176.000 0.007 0.000 0.976 185 Q CA 1.693 57.511 55.803 0.025 0.000 0.858 185 Q CB -0.117 28.625 28.738 0.008 0.000 0.907 185 Q HN 0.471 nan 8.270 nan 0.000 0.433 186 S N 1.238 116.935 115.700 -0.006 0.000 2.357 186 S HA -0.124 4.322 4.470 -0.041 0.000 0.221 186 S C 1.874 176.456 174.600 -0.029 0.000 1.031 186 S CA 0.765 58.955 58.200 -0.017 0.000 0.982 186 S CB -0.308 62.880 63.200 -0.021 0.000 0.853 186 S HN 0.220 nan 8.310 nan 0.000 0.458 187 L N 2.007 123.203 121.223 -0.045 0.000 1.990 187 L HA -0.082 4.233 4.340 -0.041 0.000 0.213 187 L C 2.091 178.934 176.870 -0.044 0.000 1.072 187 L CA 1.830 56.625 54.840 -0.075 0.000 0.755 187 L CB -0.625 41.353 42.059 -0.136 0.000 0.889 187 L HN 0.212 nan 8.230 nan 0.000 0.432 188 M N -0.826 118.775 119.600 0.002 0.000 2.446 188 M HA -0.083 4.373 4.480 -0.041 0.000 0.263 188 M C 2.215 178.513 176.300 -0.003 0.000 1.066 188 M CA 1.381 56.694 55.300 0.022 0.000 1.087 188 M CB -1.696 30.940 32.600 0.060 0.000 1.406 188 M HN 0.478 nan 8.290 nan 0.000 0.459 189 A N 0.128 122.941 122.820 -0.011 0.000 2.067 189 A HA -0.087 4.209 4.320 -0.041 0.000 0.217 189 A C 2.164 179.734 177.584 -0.024 0.000 1.156 189 A CA 1.026 53.054 52.037 -0.014 0.000 0.683 189 A CB -0.274 18.719 19.000 -0.013 0.000 0.808 189 A HN 0.481 nan 8.150 nan 0.000 0.455 190 K N -0.539 119.840 120.400 -0.036 0.000 2.379 190 K HA 0.196 4.492 4.320 -0.041 0.000 0.194 190 K C -0.325 176.243 176.600 -0.054 0.000 1.031 190 K CA -0.029 56.231 56.287 -0.046 0.000 1.037 190 K CB 0.505 32.969 32.500 -0.060 0.000 0.824 190 K HN 0.243 nan 8.250 nan 0.000 0.516 191 V N 3.423 123.304 119.914 -0.054 0.000 2.488 191 V HA 0.035 4.131 4.120 -0.041 0.000 0.277 191 V C 0.103 176.171 176.094 -0.043 0.000 1.046 191 V CA -0.874 61.386 62.300 -0.067 0.000 0.986 191 V CB 0.748 32.527 31.823 -0.074 0.000 0.989 191 V HN 0.254 nan 8.190 nan 0.000 0.475 192 N N 4.123 122.798 118.700 -0.041 0.000 2.483 192 N HA 0.278 4.993 4.740 -0.041 0.000 0.264 192 N C 0.786 176.291 175.510 -0.009 0.000 1.197 192 N CA 1.160 54.198 53.050 -0.021 0.000 0.927 192 N CB 1.070 39.548 38.487 -0.016 0.000 1.065 192 N HN 1.083 nan 8.380 nan 0.000 0.461 193 G N 1.838 110.634 108.800 -0.007 0.000 2.601 193 G HA2 -0.261 3.674 3.960 -0.041 0.000 0.261 193 G HA3 -0.261 3.674 3.960 -0.041 0.000 0.261 193 G C -0.515 174.384 174.900 -0.002 0.000 1.289 193 G CA 0.205 45.304 45.100 -0.002 0.000 0.920 193 G HN 0.981 nan 8.290 nan 0.000 0.571 194 S N 0.912 116.612 115.700 0.000 0.000 2.259 194 S HA 0.633 5.079 4.470 -0.041 0.000 0.181 194 S C -1.830 172.771 174.600 0.001 0.000 1.589 194 S CA -0.097 58.100 58.200 -0.005 0.000 1.234 194 S CB 1.811 65.001 63.200 -0.016 0.000 1.119 194 S HN 0.925 nan 8.310 nan 0.000 0.458 195 P HA 0.327 nan 4.420 nan 0.000 0.278 195 P C -0.200 177.098 177.300 -0.004 0.000 1.238 195 P CA -0.466 62.667 63.100 0.054 0.000 0.794 195 P CB 1.055 32.875 31.700 0.199 0.000 0.955 196 V N 2.967 122.843 119.914 -0.064 0.000 2.509 196 V HA 0.040 4.136 4.120 -0.041 0.000 0.297 196 V C 0.825 176.802 176.094 -0.195 0.000 1.014 196 V CA 0.289 62.496 62.300 -0.155 0.000 1.127 196 V CB 0.621 32.294 31.823 -0.250 0.000 0.925 196 V HN 0.505 nan 8.190 nan 0.000 0.480 197 V N 7.746 127.554 119.914 -0.177 0.000 2.686 197 V HA 0.825 4.921 4.120 -0.041 0.000 0.306 197 V C -0.955 175.038 176.094 -0.168 0.000 1.065 197 V CA -0.772 61.349 62.300 -0.300 0.000 0.894 197 V CB 1.852 33.359 31.823 -0.526 0.000 1.004 197 V HN 0.715 nan 8.190 nan 0.000 0.424 198 F N 3.143 122.872 119.950 -0.369 0.000 2.551 198 F HA 0.856 5.359 4.527 -0.040 0.000 0.316 198 F C -0.545 175.168 175.800 -0.144 0.000 1.089 198 F CA -0.880 56.999 58.000 -0.203 0.000 0.915 198 F CB 1.891 40.805 39.000 -0.143 0.000 1.186 198 F HN 0.461 nan 8.300 nan 0.000 0.456 199 Q N 1.786 121.604 119.800 0.030 0.000 2.293 199 Q HA 0.230 4.546 4.340 -0.041 0.000 0.261 199 Q C -0.927 175.140 176.000 0.112 0.000 0.960 199 Q CA -0.831 54.991 55.803 0.032 0.000 0.882 199 Q CB 2.369 31.147 28.738 0.066 0.000 1.275 199 Q HN 0.727 nan 8.270 nan 0.000 0.445 200 E N 2.924 123.191 120.200 0.112 0.000 2.003 200 E HA 0.224 4.550 4.350 -0.041 0.000 0.279 200 E C -1.322 175.358 176.600 0.132 0.000 1.132 200 E CA -0.233 56.295 56.400 0.213 0.000 0.888 200 E CB 0.460 30.294 29.700 0.223 0.000 1.056 200 E HN 0.316 nan 8.360 nan 0.000 0.399 201 V N 7.000 127.010 119.914 0.161 0.000 2.483 201 V HA 0.326 4.422 4.120 -0.041 0.000 0.297 201 V C 0.022 176.166 176.094 0.083 0.000 1.027 201 V CA -0.701 61.617 62.300 0.030 0.000 0.855 201 V CB 1.642 33.422 31.823 -0.072 0.000 0.995 201 V HN 0.623 nan 8.190 nan 0.000 0.424 202 I N 4.189 124.688 120.570 -0.118 0.000 2.287 202 I HA 0.389 4.535 4.170 -0.041 0.000 0.290 202 I C -0.647 175.373 176.117 -0.161 0.000 1.069 202 I CA 0.075 61.155 61.300 -0.366 0.000 1.237 202 I CB 1.002 38.589 38.000 -0.688 0.000 1.418 202 I HN 0.564 nan 8.210 nan 0.000 0.481 203 D N 6.100 126.483 120.400 -0.029 0.000 2.389 203 D HA 0.172 4.788 4.640 -0.041 0.000 0.256 203 D C 0.387 176.714 176.300 0.045 0.000 1.239 203 D CA -0.338 53.673 54.000 0.018 0.000 0.925 203 D CB 1.202 42.047 40.800 0.076 0.000 1.145 203 D HN 0.338 nan 8.370 nan 0.000 0.542 204 Q N 1.920 121.731 119.800 0.018 0.000 2.360 204 Q HA 0.327 4.643 4.340 -0.041 0.000 0.202 204 Q C 0.706 176.744 176.000 0.062 0.000 0.915 204 Q CA 0.256 56.090 55.803 0.051 0.000 0.943 204 Q CB 0.923 29.681 28.738 0.033 0.000 1.064 204 Q HN 0.720 nan 8.270 nan 0.000 0.511 205 G N -0.744 108.089 108.800 0.054 0.000 2.576 205 G HA2 0.140 4.076 3.960 -0.041 0.000 0.686 205 G HA3 0.140 4.076 3.960 -0.041 0.000 0.686 205 G C 0.200 175.127 174.900 0.045 0.000 1.242 205 G CA -0.213 44.921 45.100 0.058 0.000 0.819 205 G HN 0.458 nan 8.290 nan 0.000 0.655 206 G N -0.184 108.643 108.800 0.046 0.000 2.314 206 G HA2 0.046 3.981 3.960 -0.041 0.000 0.292 206 G HA3 0.046 3.981 3.960 -0.041 0.000 0.292 206 G C 0.031 174.961 174.900 0.049 0.000 1.059 206 G CA 1.336 46.461 45.100 0.042 0.000 0.982 206 G HN 1.108 nan 8.290 nan 0.000 0.505 207 E N -1.098 119.136 120.200 0.057 0.000 2.293 207 E HA 0.619 4.944 4.350 -0.041 0.000 0.270 207 E C 1.193 177.837 176.600 0.074 0.000 0.879 207 E CA -0.474 55.971 56.400 0.073 0.000 0.756 207 E CB 1.605 31.346 29.700 0.070 0.000 1.208 207 E HN 0.404 nan 8.360 nan 0.000 0.428 208 A N 2.351 125.218 122.820 0.078 0.000 1.917 208 A HA -0.096 4.199 4.320 -0.041 0.000 0.219 208 A C 1.026 178.648 177.584 0.064 0.000 1.182 208 A CA 1.147 53.219 52.037 0.060 0.000 0.633 208 A CB -0.055 18.973 19.000 0.047 0.000 0.819 208 A HN 0.300 nan 8.150 nan 0.000 0.448 209 V N 0.422 120.386 119.914 0.083 0.000 2.333 209 V HA 0.530 4.626 4.120 -0.041 0.000 0.274 209 V C 0.731 176.906 176.094 0.135 0.000 1.028 209 V CA -0.270 62.095 62.300 0.108 0.000 0.851 209 V CB 0.591 32.485 31.823 0.118 0.000 1.000 209 V HN 0.447 nan 8.190 nan 0.000 0.456 210 G N 2.933 111.814 108.800 0.135 0.000 2.400 210 G HA2 0.498 4.434 3.960 -0.041 0.000 0.301 210 G HA3 0.498 4.434 3.960 -0.041 0.000 0.301 210 G C 0.943 175.982 174.900 0.233 0.000 1.154 210 G CA 0.113 45.300 45.100 0.145 0.000 0.852 210 G HN 0.904 nan 8.290 nan 0.000 0.511 211 A N 1.228 124.174 122.820 0.211 0.000 1.933 211 A HA -0.082 4.214 4.320 -0.041 0.000 0.218 211 A C 2.652 180.409 177.584 0.289 0.000 1.175 211 A CA 2.427 54.621 52.037 0.262 0.000 0.628 211 A CB -0.687 18.422 19.000 0.182 0.000 0.814 211 A HN 1.293 nan 8.150 nan 0.000 0.444 212 S N 0.428 116.238 115.700 0.183 0.000 2.440 212 S HA -0.205 4.241 4.470 -0.041 0.000 0.238 212 S C 1.300 175.951 174.600 0.086 0.000 1.010 212 S CA 1.373 59.651 58.200 0.129 0.000 0.972 212 S CB -0.612 62.641 63.200 0.088 0.000 0.774 212 S HN 0.722 nan 8.310 nan 0.000 0.501 213 E N -0.083 120.146 120.200 0.050 0.000 2.472 213 E HA -0.062 4.263 4.350 -0.041 0.000 0.200 213 E C 0.450 176.813 176.600 -0.396 0.000 1.046 213 E CA 0.810 57.098 56.400 -0.187 0.000 0.871 213 E CB -0.259 29.255 29.700 -0.310 0.000 0.806 213 E HN 0.824 nan 8.360 nan 0.000 0.533 214 Y N -0.690 119.649 120.300 0.065 0.000 2.481 214 Y HA 0.207 4.732 4.550 -0.042 0.000 0.247 214 Y C 1.590 177.528 175.900 0.063 0.000 1.151 214 Y CA -0.273 57.871 58.100 0.073 0.000 1.238 214 Y CB 0.339 38.858 38.460 0.098 0.000 1.179 214 Y HN -0.054 nan 8.280 nan 0.000 0.524 215 L N -0.484 120.833 121.223 0.156 0.000 2.349 215 L HA -0.234 4.081 4.340 -0.041 0.000 0.220 215 L C 2.419 179.328 176.870 0.066 0.000 1.130 215 L CA 1.687 56.589 54.840 0.103 0.000 0.791 215 L CB -0.296 41.807 42.059 0.074 0.000 0.918 215 L HN 0.244 nan 8.230 nan 0.000 0.444 216 S N -0.848 114.883 115.700 0.051 0.000 2.478 216 S HA -0.075 4.371 4.470 -0.041 0.000 0.222 216 S C 1.740 176.366 174.600 0.042 0.000 1.008 216 S CA 1.048 59.265 58.200 0.029 0.000 0.928 216 S CB -0.099 63.103 63.200 0.004 0.000 0.781 216 S HN 0.544 nan 8.310 nan 0.000 0.518 217 T N -1.422 113.181 114.554 0.082 0.000 3.105 217 T HA 0.620 4.946 4.350 -0.041 0.000 0.253 217 T C 0.830 175.577 174.700 0.077 0.000 1.047 217 T CA 0.181 62.340 62.100 0.098 0.000 0.944 217 T CB 0.431 69.400 68.868 0.168 0.000 1.016 217 T HN 0.705 nan 8.240 nan 0.000 0.544 218 G N 0.802 109.638 108.800 0.061 0.000 2.362 218 G HA2 0.299 4.235 3.960 -0.041 0.000 0.288 218 G HA3 0.299 4.235 3.960 -0.041 0.000 0.288 218 G C -1.433 173.497 174.900 0.051 0.000 1.305 218 G CA -1.173 43.939 45.100 0.019 0.000 0.910 218 G HN 0.321 nan 8.290 nan 0.000 0.518 219 L N -0.565 120.687 121.223 0.048 0.000 2.472 219 L HA 0.617 4.933 4.340 -0.041 0.000 0.260 219 L C 0.344 177.301 176.870 0.146 0.000 1.209 219 L CA -0.613 54.275 54.840 0.080 0.000 0.817 219 L CB 0.883 42.987 42.059 0.076 0.000 1.106 219 L HN 0.402 nan 8.230 nan 0.000 0.479 220 V N -0.982 119.019 119.914 0.145 0.000 2.841 220 V HA 0.269 4.365 4.120 -0.041 0.000 0.310 220 V C -0.123 176.081 176.094 0.183 0.000 1.090 220 V CA -0.860 61.546 62.300 0.176 0.000 0.930 220 V CB 2.259 34.182 31.823 0.167 0.000 1.014 220 V HN 0.872 nan 8.190 nan 0.000 0.425 221 T N 0.139 114.844 114.554 0.252 0.000 2.799 221 T HA 0.341 4.666 4.350 -0.041 0.000 0.296 221 T C -0.168 174.635 174.700 0.172 0.000 0.947 221 T CA -0.259 61.992 62.100 0.251 0.000 1.141 221 T CB 0.901 70.005 68.868 0.392 0.000 0.891 221 T HN 0.673 nan 8.240 nan 0.000 0.533 222 E N 2.902 123.077 120.200 -0.041 0.000 1.986 222 E HA 0.302 4.627 4.350 -0.041 0.000 0.264 222 E C -0.325 176.120 176.600 -0.259 0.000 1.023 222 E CA -1.057 55.285 56.400 -0.096 0.000 0.834 222 E CB -0.574 29.042 29.700 -0.140 0.000 1.111 222 E HN 0.696 nan 8.360 nan 0.000 0.417 223 F N 2.579 122.453 119.950 -0.127 0.000 2.502 223 F HA -0.005 4.497 4.527 -0.042 0.000 0.298 223 F C 1.788 177.495 175.800 -0.154 0.000 1.111 223 F CA 0.649 58.585 58.000 -0.106 0.000 1.445 223 F CB 0.200 39.224 39.000 0.041 0.000 1.081 223 F HN 0.384 nan 8.300 nan 0.000 0.558 224 K N -0.648 119.694 120.400 -0.097 0.000 2.057 224 K HA -0.238 4.058 4.320 -0.041 0.000 0.207 224 K C 1.869 178.256 176.600 -0.356 0.000 1.049 224 K CA 1.617 57.786 56.287 -0.197 0.000 0.931 224 K CB -0.557 31.743 32.500 -0.333 0.000 0.714 224 K HN 0.236 nan 8.250 nan 0.000 0.440 225 Y N 1.790 121.556 120.300 -0.891 0.000 2.069 225 Y HA -0.368 4.161 4.550 -0.035 0.000 0.278 225 Y C 2.816 178.633 175.900 -0.137 0.000 1.175 225 Y CA 2.075 59.797 58.100 -0.630 0.000 1.134 225 Y CB -0.615 37.507 38.460 -0.563 0.000 0.965 225 Y HN 0.034 nan 8.280 nan 0.000 0.498 226 S N -1.004 114.690 115.700 -0.009 0.000 2.365 226 S HA -0.261 4.184 4.470 -0.041 0.000 0.221 226 S C 2.165 176.829 174.600 0.107 0.000 1.037 226 S CA 2.876 61.100 58.200 0.041 0.000 1.060 226 S CB -1.088 62.094 63.200 -0.029 0.000 0.974 226 S HN 0.768 nan 8.310 nan 0.000 0.427 227 T N -0.369 114.261 114.554 0.127 0.000 2.833 227 T HA -0.008 4.318 4.350 -0.041 0.000 0.269 227 T C 1.673 176.487 174.700 0.191 0.000 1.054 227 T CA 1.260 63.455 62.100 0.158 0.000 1.135 227 T CB -0.473 68.492 68.868 0.162 0.000 0.869 227 T HN 0.326 nan 8.240 nan 0.000 0.466 228 E N 0.966 121.312 120.200 0.244 0.000 2.072 228 E HA 0.073 4.398 4.350 -0.041 0.000 0.190 228 E C 2.273 179.035 176.600 0.269 0.000 0.982 228 E CA 0.402 57.038 56.400 0.392 0.000 0.803 228 E CB -0.520 29.598 29.700 0.697 0.000 0.755 228 E HN 0.376 nan 8.360 nan 0.000 0.453 229 L N 0.648 121.963 121.223 0.154 0.000 2.046 229 L HA -0.096 4.220 4.340 -0.041 0.000 0.208 229 L C 2.124 179.029 176.870 0.059 0.000 1.077 229 L CA 1.995 56.785 54.840 -0.083 0.000 0.747 229 L CB -0.977 40.974 42.059 -0.180 0.000 0.896 229 L HN 0.132 nan 8.230 nan 0.000 0.432 230 G N -0.316 108.538 108.800 0.089 0.000 2.402 230 G HA2 -0.364 3.572 3.960 -0.041 0.000 0.216 230 G HA3 -0.364 3.572 3.960 -0.041 0.000 0.216 230 G C 1.349 176.331 174.900 0.138 0.000 1.162 230 G CA 0.904 46.069 45.100 0.108 0.000 0.777 230 G HN 0.450 nan 8.290 nan 0.000 0.539 231 N N 0.031 118.822 118.700 0.152 0.000 2.166 231 N HA -0.080 4.635 4.740 -0.041 0.000 0.186 231 N C 2.221 177.815 175.510 0.140 0.000 1.019 231 N CA 1.877 55.021 53.050 0.156 0.000 0.856 231 N CB -0.184 38.419 38.487 0.193 0.000 0.993 231 N HN 0.233 nan 8.380 nan 0.000 0.426 232 T N -0.721 113.912 114.554 0.132 0.000 2.737 232 T HA -0.044 4.281 4.350 -0.041 0.000 0.265 232 T C 1.425 176.024 174.700 -0.169 0.000 1.038 232 T CA 0.951 63.051 62.100 0.000 0.000 1.144 232 T CB -0.505 68.312 68.868 -0.085 0.000 0.866 232 T HN 0.163 nan 8.240 nan 0.000 0.434 233 F N 1.353 121.181 119.950 -0.204 0.000 2.269 233 F HA 0.039 4.548 4.527 -0.031 0.000 0.301 233 F C 2.573 178.285 175.800 -0.146 0.000 1.082 233 F CA 0.941 58.809 58.000 -0.220 0.000 1.360 233 F CB -0.114 38.768 39.000 -0.196 0.000 1.041 233 F HN -0.014 nan 8.300 nan 0.000 0.512 234 R N -0.620 119.934 120.500 0.089 0.000 2.087 234 R HA 0.064 4.380 4.340 -0.041 0.000 0.216 234 R C 0.857 177.172 176.300 0.024 0.000 1.114 234 R CA 1.400 57.546 56.100 0.077 0.000 1.002 234 R CB -0.150 30.210 30.300 0.101 0.000 0.903 234 R HN 0.246 nan 8.270 nan 0.000 0.445 235 N N -0.898 117.805 118.700 0.004 0.000 2.159 235 N HA 0.144 4.860 4.740 -0.041 0.000 0.217 235 N C 0.067 175.525 175.510 -0.087 0.000 1.223 235 N CA -0.060 52.986 53.050 -0.008 0.000 0.896 235 N CB 1.791 40.310 38.487 0.053 0.000 1.064 235 N HN 0.090 nan 8.380 nan 0.000 0.518 236 G N -0.560 108.092 108.800 -0.245 0.000 3.211 236 G HA2 0.598 4.534 3.960 -0.041 0.000 0.167 236 G HA3 0.598 4.534 3.960 -0.041 0.000 0.167 236 G C -0.919 173.439 174.900 -0.904 0.000 1.212 236 G CA -0.377 44.317 45.100 -0.677 0.000 0.928 236 G HN 0.052 nan 8.290 nan 0.000 0.607 237 S N -0.317 114.458 115.700 -1.542 0.000 2.500 237 S HA 0.348 4.793 4.470 -0.041 0.000 0.301 237 S C 1.160 175.210 174.600 -0.915 0.000 1.092 237 S CA -0.560 56.982 58.200 -1.097 0.000 1.030 237 S CB 1.757 64.319 63.200 -1.064 0.000 1.031 237 S HN 0.416 nan 8.310 nan 0.000 0.483 238 L N 1.755 122.579 121.223 -0.666 0.000 2.362 238 L HA -0.073 4.242 4.340 -0.041 0.000 0.219 238 L C 2.499 179.229 176.870 -0.233 0.000 1.134 238 L CA 0.898 55.388 54.840 -0.584 0.000 0.807 238 L CB -0.596 41.075 42.059 -0.647 0.000 0.927 238 L HN 0.844 nan 8.230 nan 0.000 0.447 239 A N -0.377 122.334 122.820 -0.181 0.000 2.070 239 A HA -0.192 4.104 4.320 -0.041 0.000 0.220 239 A C 1.795 179.535 177.584 0.259 0.000 1.159 239 A CA 1.000 53.105 52.037 0.113 0.000 0.656 239 A CB -0.604 18.407 19.000 0.019 0.000 0.800 239 A HN 0.522 nan 8.150 nan 0.000 0.453 240 W N -0.006 121.299 121.300 0.008 0.000 2.425 240 W HA 0.042 4.635 4.660 -0.112 0.000 0.277 240 W C 1.530 178.137 176.519 0.147 0.000 1.231 240 W CA 0.314 57.706 57.345 0.078 0.000 1.248 240 W CB -1.121 28.420 29.460 0.135 0.000 1.117 240 W HN 0.277 nan 8.180 nan 0.000 0.568 241 L N 1.468 122.760 121.223 0.115 0.000 2.633 241 L HA -0.134 4.182 4.340 -0.041 0.000 0.235 241 L C 2.427 179.148 176.870 -0.248 0.000 1.163 241 L CA 1.027 55.717 54.840 -0.251 0.000 0.859 241 L CB -1.161 40.503 42.059 -0.658 0.000 0.973 241 L HN -0.045 nan 8.230 nan 0.000 0.451 242 S N 1.041 116.453 115.700 -0.480 0.000 2.402 242 S HA -0.204 4.241 4.470 -0.041 0.000 0.233 242 S C 1.434 175.701 174.600 -0.554 0.000 1.030 242 S CA 1.591 59.004 58.200 -1.313 0.000 1.003 242 S CB -0.466 62.015 63.200 -1.199 0.000 0.813 242 S HN 0.748 nan 8.310 nan 0.000 0.477 243 N N -0.176 118.438 118.700 -0.143 0.000 2.351 243 N HA 0.177 4.892 4.740 -0.041 0.000 0.254 243 N C -0.420 175.123 175.510 0.055 0.000 1.241 243 N CA -0.791 52.273 53.050 0.024 0.000 0.883 243 N CB -0.937 37.583 38.487 0.054 0.000 1.202 243 N HN 0.472 nan 8.380 nan 0.000 0.512 244 F N 1.416 121.127 119.950 -0.400 0.000 2.629 244 F HA 0.287 4.781 4.527 -0.055 0.000 0.369 244 F C 1.488 176.949 175.800 -0.565 0.000 1.125 244 F CA 1.735 59.147 58.000 -0.980 0.000 1.330 244 F CB 0.345 38.699 39.000 -1.076 0.000 1.071 244 F HN 0.452 nan 8.300 nan 0.000 0.595 245 G N 4.216 112.295 108.800 -1.203 0.000 2.317 245 G HA2 -0.223 3.712 3.960 -0.041 0.000 0.196 245 G HA3 -0.223 3.712 3.960 -0.041 0.000 0.196 245 G C 0.271 174.828 174.900 -0.572 0.000 1.255 245 G CA -0.070 44.472 45.100 -0.929 0.000 1.243 245 G HN 0.510 nan 8.290 nan 0.000 0.535 246 E N 0.586 120.715 120.200 -0.118 0.000 2.130 246 E HA 0.006 4.332 4.350 -0.041 0.000 0.196 246 E C 2.529 179.098 176.600 -0.051 0.000 0.998 246 E CA 1.955 58.362 56.400 0.011 0.000 0.806 246 E CB -0.573 29.184 29.700 0.095 0.000 0.738 246 E HN 0.823 nan 8.360 nan 0.000 0.459 247 G N -0.528 108.240 108.800 -0.053 0.000 2.501 247 G HA2 -0.217 3.718 3.960 -0.041 0.000 0.220 247 G HA3 -0.217 3.718 3.960 -0.041 0.000 0.220 247 G C 0.354 175.283 174.900 0.049 0.000 1.114 247 G CA 0.431 45.541 45.100 0.016 0.000 0.757 247 G HN 0.245 nan 8.290 nan 0.000 0.559 248 W N -0.075 120.912 121.300 -0.523 0.000 3.223 248 W HA 0.481 5.079 4.660 -0.104 0.000 0.389 248 W C 1.498 177.758 176.519 -0.432 0.000 1.118 248 W CA -0.716 56.273 57.345 -0.594 0.000 1.902 248 W CB -0.074 28.770 29.460 -1.026 0.000 1.094 248 W HN 0.286 nan 8.180 nan 0.000 0.666 249 G N -0.357 108.418 108.800 -0.042 0.000 2.157 249 G HA2 -0.291 3.644 3.960 -0.041 0.000 0.248 249 G HA3 -0.291 3.644 3.960 -0.041 0.000 0.248 249 G C 0.292 175.362 174.900 0.283 0.000 0.979 249 G CA -0.559 44.601 45.100 0.100 0.000 0.650 249 G HN 0.244 nan 8.290 nan 0.000 0.529 250 F N 1.143 121.098 119.950 0.009 0.000 2.406 250 F HA 0.522 5.037 4.527 -0.020 0.000 0.327 250 F C 1.796 177.653 175.800 0.095 0.000 1.153 250 F CA -0.792 57.213 58.000 0.008 0.000 1.218 250 F CB 0.526 39.420 39.000 -0.177 0.000 1.215 250 F HN 0.220 nan 8.300 nan 0.000 0.570 251 M N 1.148 120.947 119.600 0.332 0.000 2.157 251 M HA 0.345 4.801 4.480 -0.041 0.000 0.304 251 M C -2.685 173.784 176.300 0.281 0.000 1.171 251 M CA -1.649 53.794 55.300 0.239 0.000 1.157 251 M CB -0.663 32.041 32.600 0.174 0.000 1.403 251 M HN 0.099 nan 8.290 nan 0.000 0.473 252 P HA -0.007 nan 4.420 nan 0.000 0.262 252 P C 0.309 177.643 177.300 0.055 0.000 1.182 252 P CA 0.243 63.424 63.100 0.134 0.000 0.761 252 P CB 0.788 32.523 31.700 0.059 0.000 0.795 253 S N 3.202 118.924 115.700 0.037 0.000 2.372 253 S HA -0.193 4.252 4.470 -0.041 0.000 0.227 253 S C 1.723 176.112 174.600 -0.352 0.000 1.044 253 S CA 2.154 60.121 58.200 -0.389 0.000 1.050 253 S CB -0.869 62.210 63.200 -0.202 0.000 0.901 253 S HN 0.585 nan 8.310 nan 0.000 0.447 254 S N -0.547 115.023 115.700 -0.218 0.000 2.660 254 S HA 0.203 4.648 4.470 -0.041 0.000 0.228 254 S C 1.278 175.778 174.600 -0.166 0.000 0.966 254 S CA 0.689 58.753 58.200 -0.227 0.000 0.940 254 S CB -0.045 63.038 63.200 -0.195 0.000 0.773 254 S HN 0.397 nan 8.310 nan 0.000 0.535 255 S N 0.255 115.879 115.700 -0.127 0.000 2.589 255 S HA 0.562 5.007 4.470 -0.041 0.000 0.235 255 S C 0.684 175.256 174.600 -0.046 0.000 1.051 255 S CA 0.026 58.190 58.200 -0.060 0.000 0.978 255 S CB 0.551 63.749 63.200 -0.003 0.000 0.929 255 S HN 0.726 nan 8.310 nan 0.000 0.523 256 A N 1.536 124.286 122.820 -0.117 0.000 2.310 256 A HA 0.679 4.975 4.320 -0.041 0.000 0.299 256 A C -0.420 177.093 177.584 -0.118 0.000 1.147 256 A CA -0.246 51.725 52.037 -0.110 0.000 0.818 256 A CB 0.630 19.541 19.000 -0.149 0.000 1.096 256 A HN 0.161 nan 8.150 nan 0.000 0.495 257 V N 4.038 123.919 119.914 -0.055 0.000 2.326 257 V HA 0.406 4.502 4.120 -0.041 0.000 0.281 257 V C 0.236 176.255 176.094 -0.125 0.000 1.015 257 V CA -0.316 61.968 62.300 -0.027 0.000 0.823 257 V CB 0.850 32.686 31.823 0.021 0.000 1.009 257 V HN 0.899 nan 8.190 nan 0.000 0.436 258 V N 3.582 123.328 119.914 -0.281 0.000 3.096 258 V HA 0.965 5.061 4.120 -0.041 0.000 0.319 258 V C -0.592 175.268 176.094 -0.390 0.000 1.082 258 V CA -0.650 61.264 62.300 -0.644 0.000 1.022 258 V CB 1.753 32.911 31.823 -1.109 0.000 1.103 258 V HN 0.841 nan 8.190 nan 0.000 0.455 259 F N -1.900 117.891 119.950 -0.266 0.000 2.842 259 F HA 0.658 5.164 4.527 -0.036 0.000 0.319 259 F C -0.042 175.787 175.800 0.048 0.000 1.159 259 F CA -0.815 57.108 58.000 -0.129 0.000 0.902 259 F CB 0.576 39.464 39.000 -0.186 0.000 1.311 259 F HN 0.213 nan 8.300 nan 0.000 0.453 260 V N 0.088 120.177 119.914 0.292 0.000 2.878 260 V HA 0.139 4.235 4.120 -0.041 0.000 0.250 260 V C -0.229 176.065 176.094 0.334 0.000 1.075 260 V CA 1.774 64.206 62.300 0.220 0.000 1.096 260 V CB -0.794 31.030 31.823 0.003 0.000 0.724 260 V HN 0.920 nan 8.190 nan 0.000 0.467 261 D N -0.975 119.689 120.400 0.440 0.000 2.755 261 D HA 0.205 4.821 4.640 -0.041 0.000 0.277 261 D C -1.228 175.088 176.300 0.026 0.000 1.261 261 D CA -0.602 53.590 54.000 0.319 0.000 0.759 261 D CB 1.081 42.022 40.800 0.235 0.000 1.279 261 D HN 0.195 nan 8.370 nan 0.000 0.420 262 N N -1.706 116.905 118.700 -0.149 0.000 2.972 262 N HA 0.118 4.834 4.740 -0.041 0.000 0.262 262 N C 1.039 176.390 175.510 -0.265 0.000 1.478 262 N CA -0.430 52.418 53.050 -0.336 0.000 0.841 262 N CB 0.441 38.479 38.487 -0.749 0.000 1.512 262 N HN 0.605 nan 8.380 nan 0.000 0.548 263 H N -0.806 117.981 119.070 -0.471 0.000 2.457 263 H HA -0.020 4.512 4.556 -0.041 0.000 0.297 263 H C -0.051 174.918 175.328 -0.598 0.000 1.092 263 H CA 1.405 56.973 56.048 -0.800 0.000 1.309 263 H CB -0.104 28.731 29.762 -1.545 0.000 1.382 263 H HN 0.509 nan 8.280 nan 0.000 0.535 264 D N 1.470 121.352 120.400 -0.862 0.000 2.154 264 D HA -0.131 4.484 4.640 -0.041 0.000 0.211 264 D C 1.993 178.222 176.300 -0.117 0.000 0.977 264 D CA 1.287 55.012 54.000 -0.458 0.000 0.869 264 D CB -0.261 40.336 40.800 -0.340 0.000 1.022 264 D HN 0.502 nan 8.370 nan 0.000 0.461 265 N N 1.565 120.264 118.700 -0.002 0.000 2.573 265 N HA -0.182 4.534 4.740 -0.041 0.000 0.187 265 N C 1.351 176.873 175.510 0.021 0.000 1.107 265 N CA 0.632 53.733 53.050 0.085 0.000 0.918 265 N CB -0.546 38.098 38.487 0.261 0.000 0.966 265 N HN 0.404 nan 8.380 nan 0.000 0.448 266 Q N -0.426 119.342 119.800 -0.052 0.000 2.403 266 Q HA 0.162 4.478 4.340 -0.041 0.000 0.203 266 Q C 0.786 176.755 176.000 -0.051 0.000 0.932 266 Q CA 0.075 55.861 55.803 -0.028 0.000 0.945 266 Q CB 0.155 28.880 28.738 -0.021 0.000 1.045 266 Q HN 0.237 nan 8.270 nan 0.000 0.511 267 R N -0.484 119.938 120.500 -0.130 0.000 2.565 267 R HA 0.243 4.558 4.340 -0.041 0.000 0.347 267 R C 0.212 176.360 176.300 -0.253 0.000 1.010 267 R CA 0.334 56.334 56.100 -0.167 0.000 1.126 267 R CB 1.349 31.530 30.300 -0.199 0.000 1.331 267 R HN 0.409 nan 8.270 nan 0.000 0.552 268 G N 1.212 109.893 108.800 -0.198 0.000 2.141 268 G HA2 -0.218 3.717 3.960 -0.041 0.000 0.242 268 G HA3 -0.218 3.717 3.960 -0.041 0.000 0.242 268 G C -0.378 174.328 174.900 -0.323 0.000 0.982 268 G CA -0.343 44.612 45.100 -0.241 0.000 0.662 268 G HN 0.375 nan 8.290 nan 0.000 0.527 269 H N -0.187 118.880 119.070 -0.005 0.000 2.683 269 H HA 0.493 5.024 4.556 -0.041 0.000 0.270 269 H C 1.175 176.474 175.328 -0.049 0.000 1.201 269 H CA 0.226 56.255 56.048 -0.031 0.000 1.277 269 H CB 0.716 30.461 29.762 -0.029 0.000 1.400 269 H HN 1.215 nan 8.280 nan 0.000 0.504 270 G N 2.147 110.961 108.800 0.023 0.000 2.163 270 G HA2 -0.134 3.802 3.960 -0.041 0.000 0.213 270 G HA3 -0.134 3.802 3.960 -0.041 0.000 0.213 270 G C 0.347 175.297 174.900 0.082 0.000 0.991 270 G CA -0.272 44.800 45.100 -0.047 0.000 0.653 270 G HN 1.028 nan 8.290 nan 0.000 0.518 271 G N -1.111 107.736 108.800 0.079 0.000 2.691 271 G HA2 0.826 4.761 3.960 -0.041 0.000 0.298 271 G HA3 0.826 4.761 3.960 -0.041 0.000 0.298 271 G C -0.118 174.819 174.900 0.062 0.000 1.471 271 G CA 0.903 46.068 45.100 0.108 0.000 0.912 271 G HN 1.499 nan 8.290 nan 0.000 0.553 272 A N 0.587 123.445 122.820 0.064 0.000 2.336 272 A HA 0.787 5.082 4.320 -0.041 0.000 0.278 272 A C 1.999 179.614 177.584 0.051 0.000 1.371 272 A CA 0.625 52.690 52.037 0.047 0.000 0.842 272 A CB -0.183 18.846 19.000 0.050 0.000 1.363 272 A HN 1.862 nan 8.150 nan 0.000 0.517 273 G N -0.218 108.609 108.800 0.045 0.000 2.470 273 G HA2 -0.224 3.711 3.960 -0.041 0.000 0.220 273 G HA3 -0.224 3.711 3.960 -0.041 0.000 0.220 273 G C 0.861 175.796 174.900 0.058 0.000 1.121 273 G CA 1.235 46.361 45.100 0.044 0.000 0.766 273 G HN 0.859 nan 8.290 nan 0.000 0.553 274 N N 0.317 119.060 118.700 0.072 0.000 2.520 274 N HA -0.031 4.685 4.740 -0.041 0.000 0.185 274 N C 0.660 176.228 175.510 0.097 0.000 1.068 274 N CA 0.181 53.284 53.050 0.087 0.000 0.911 274 N CB -0.476 38.070 38.487 0.099 0.000 0.961 274 N HN 0.170 nan 8.380 nan 0.000 0.446 275 V N 1.362 121.334 119.914 0.096 0.000 2.740 275 V HA 0.061 4.157 4.120 -0.041 0.000 0.303 275 V C 0.701 176.856 176.094 0.102 0.000 1.054 275 V CA -0.297 62.070 62.300 0.112 0.000 1.106 275 V CB 0.618 32.513 31.823 0.120 0.000 0.957 275 V HN 0.182 nan 8.190 nan 0.000 0.486 276 I N 4.469 125.117 120.570 0.131 0.000 2.336 276 I HA 0.490 4.636 4.170 -0.041 0.000 0.292 276 I C 0.506 176.768 176.117 0.242 0.000 0.991 276 I CA -0.052 61.344 61.300 0.161 0.000 1.227 276 I CB 1.700 39.791 38.000 0.152 0.000 1.366 276 I HN 0.845 nan 8.210 nan 0.000 0.466 277 T N 1.496 116.080 114.554 0.050 0.000 2.773 277 T HA 0.391 4.717 4.350 -0.041 0.000 0.278 277 T C 0.923 175.189 174.700 -0.723 0.000 1.011 277 T CA -0.638 61.289 62.100 -0.289 0.000 1.014 277 T CB 0.915 69.544 68.868 -0.399 0.000 1.293 277 T HN 0.463 nan 8.240 nan 0.000 0.554 278 F N 0.263 119.713 119.950 -0.834 0.000 2.250 278 F HA 0.156 4.658 4.527 -0.040 0.000 0.301 278 F C 1.873 177.639 175.800 -0.058 0.000 1.077 278 F CA 0.993 58.663 58.000 -0.549 0.000 1.348 278 F CB -1.206 37.581 39.000 -0.356 0.000 1.040 278 F HN 0.613 nan 8.300 nan 0.000 0.509 279 E N 0.480 120.240 120.200 -0.733 0.000 2.409 279 E HA -0.154 4.172 4.350 -0.041 0.000 0.198 279 E C 0.604 177.148 176.600 -0.093 0.000 1.024 279 E CA 1.228 57.419 56.400 -0.348 0.000 0.861 279 E CB -0.414 28.987 29.700 -0.497 0.000 0.788 279 E HN 0.602 nan 8.360 nan 0.000 0.521 280 D N -0.293 120.085 120.400 -0.036 0.000 2.328 280 D HA 0.102 4.718 4.640 -0.041 0.000 0.221 280 D C 1.123 177.534 176.300 0.185 0.000 1.072 280 D CA 0.493 54.547 54.000 0.089 0.000 0.850 280 D CB 0.406 41.284 40.800 0.130 0.000 0.922 280 D HN 0.210 nan 8.370 nan 0.000 0.516 281 G N 1.870 110.804 108.800 0.223 0.000 2.699 281 G HA2 -0.533 3.402 3.960 -0.041 0.000 0.347 281 G HA3 -0.533 3.402 3.960 -0.041 0.000 0.347 281 G C 1.469 176.532 174.900 0.272 0.000 1.225 281 G CA 1.046 46.290 45.100 0.240 0.000 0.973 281 G HN 0.319 nan 8.290 nan 0.000 0.551 282 R N 0.633 121.229 120.500 0.160 0.000 2.139 282 R HA 0.122 4.437 4.340 -0.041 0.000 0.243 282 R C 2.719 179.176 176.300 0.261 0.000 1.145 282 R CA 2.200 58.395 56.100 0.158 0.000 0.976 282 R CB -0.812 29.603 30.300 0.192 0.000 0.866 282 R HN 0.585 nan 8.270 nan 0.000 0.449 283 L N -0.877 120.560 121.223 0.357 0.000 2.093 283 L HA -0.196 4.120 4.340 -0.041 0.000 0.208 283 L C 1.802 178.759 176.870 0.146 0.000 1.085 283 L CA 1.555 56.561 54.840 0.276 0.000 0.755 283 L CB -0.421 41.835 42.059 0.329 0.000 0.904 283 L HN 0.266 nan 8.230 nan 0.000 0.435 284 Y N 0.993 121.356 120.300 0.106 0.000 2.181 284 Y HA -0.286 4.240 4.550 -0.039 0.000 0.288 284 Y C 2.407 178.367 175.900 0.099 0.000 1.146 284 Y CA 1.644 59.800 58.100 0.094 0.000 1.164 284 Y CB -0.196 38.395 38.460 0.217 0.000 0.982 284 Y HN 0.279 nan 8.280 nan 0.000 0.515 285 D N 0.070 120.612 120.400 0.236 0.000 2.087 285 D HA -0.226 4.390 4.640 -0.041 0.000 0.192 285 D C 2.375 178.708 176.300 0.056 0.000 0.993 285 D CA 1.881 55.963 54.000 0.137 0.000 0.828 285 D CB -0.537 40.184 40.800 -0.131 0.000 0.968 285 D HN 0.359 nan 8.370 nan 0.000 0.448 286 L N 0.866 122.099 121.223 0.015 0.000 2.012 286 L HA -0.206 4.109 4.340 -0.041 0.000 0.210 286 L C 2.676 179.470 176.870 -0.128 0.000 1.073 286 L CA 1.303 56.167 54.840 0.039 0.000 0.748 286 L CB -0.513 41.595 42.059 0.081 0.000 0.891 286 L HN -0.019 nan 8.230 nan 0.000 0.431 287 A N -0.016 122.488 122.820 -0.527 0.000 1.908 287 A HA -0.221 4.075 4.320 -0.041 0.000 0.218 287 A C 2.106 179.510 177.584 -0.300 0.000 1.181 287 A CA 1.912 53.413 52.037 -0.894 0.000 0.627 287 A CB -0.611 17.861 19.000 -0.879 0.000 0.818 287 A HN 0.470 nan 8.150 nan 0.000 0.445 288 N N 0.028 118.582 118.700 -0.244 0.000 2.188 288 N HA -0.108 4.607 4.740 -0.041 0.000 0.184 288 N C 1.759 177.290 175.510 0.034 0.000 1.018 288 N CA 1.545 54.520 53.050 -0.125 0.000 0.858 288 N CB -0.264 38.102 38.487 -0.201 0.000 0.989 288 N HN 0.275 nan 8.380 nan 0.000 0.426 289 V N 1.273 121.230 119.914 0.073 0.000 2.407 289 V HA -0.222 3.874 4.120 -0.041 0.000 0.248 289 V C 2.028 178.195 176.094 0.121 0.000 1.055 289 V CA 1.362 63.721 62.300 0.097 0.000 1.049 289 V CB -0.662 31.237 31.823 0.127 0.000 0.662 289 V HN 0.183 nan 8.190 nan 0.000 0.455 290 F N 0.307 120.318 119.950 0.102 0.000 2.075 290 F HA -0.227 4.272 4.527 -0.047 0.000 0.297 290 F C 2.448 178.437 175.800 0.315 0.000 1.113 290 F CA 2.392 60.531 58.000 0.232 0.000 1.218 290 F CB -0.309 38.852 39.000 0.268 0.000 0.984 290 F HN 0.093 nan 8.300 nan 0.000 0.472 291 M N 0.193 119.948 119.600 0.258 0.000 2.073 291 M HA -0.254 4.202 4.480 -0.041 0.000 0.258 291 M C 1.962 178.390 176.300 0.214 0.000 1.070 291 M CA 2.158 57.646 55.300 0.314 0.000 1.103 291 M CB -0.537 32.271 32.600 0.347 0.000 1.321 291 M HN 0.336 nan 8.290 nan 0.000 0.405 292 L N 0.010 121.328 121.223 0.158 0.000 2.201 292 L HA -0.083 4.233 4.340 -0.041 0.000 0.212 292 L C 2.713 179.721 176.870 0.231 0.000 1.105 292 L CA 0.877 55.817 54.840 0.166 0.000 0.775 292 L CB -0.899 41.235 42.059 0.126 0.000 0.913 292 L HN 0.435 nan 8.230 nan 0.000 0.440 293 A N -1.114 121.827 122.820 0.202 0.000 1.930 293 A HA -0.129 4.167 4.320 -0.041 0.000 0.215 293 A C 0.928 178.772 177.584 0.433 0.000 1.176 293 A CA 0.293 52.526 52.037 0.328 0.000 0.632 293 A CB -0.414 18.561 19.000 -0.042 0.000 0.819 293 A HN 0.289 nan 8.150 nan 0.000 0.445 294 Y N 1.749 122.121 120.300 0.120 0.000 2.402 294 Y HA 0.268 4.786 4.550 -0.054 0.000 0.333 294 Y C -1.763 174.278 175.900 0.236 0.000 1.076 294 Y CA -1.966 56.178 58.100 0.073 0.000 1.299 294 Y CB 0.945 39.218 38.460 -0.313 0.000 1.197 294 Y HN 0.141 nan 8.280 nan 0.000 0.517 295 P HA -0.054 nan 4.420 nan 0.000 0.238 295 P C -1.473 176.066 177.300 0.398 0.000 1.714 295 P CA 0.760 64.053 63.100 0.322 0.000 0.908 295 P CB -0.748 31.086 31.700 0.224 0.000 1.893 296 Y N 0.804 121.331 120.300 0.379 0.000 2.391 296 Y HA 0.497 5.029 4.550 -0.031 0.000 0.341 296 Y C 0.605 176.604 175.900 0.166 0.000 0.965 296 Y CA 0.453 58.742 58.100 0.316 0.000 1.067 296 Y CB 1.641 40.420 38.460 0.532 0.000 1.199 296 Y HN 0.485 nan 8.280 nan 0.000 0.450 297 G N 3.320 111.665 108.800 -0.758 0.000 2.877 297 G HA2 -0.319 3.617 3.960 -0.041 0.000 0.279 297 G HA3 -0.319 3.617 3.960 -0.041 0.000 0.279 297 G C -1.882 172.942 174.900 -0.126 0.000 1.431 297 G CA -0.162 44.610 45.100 -0.547 0.000 0.883 297 G HN 1.012 nan 8.290 nan 0.000 0.547 298 Y N 2.278 122.451 120.300 -0.212 0.000 2.593 298 Y HA 0.580 5.105 4.550 -0.042 0.000 0.331 298 Y C -2.018 173.893 175.900 0.018 0.000 0.986 298 Y CA -3.160 54.903 58.100 -0.062 0.000 1.262 298 Y CB 0.940 39.351 38.460 -0.082 0.000 1.098 298 Y HN 0.392 nan 8.280 nan 0.000 0.506 299 P HA 0.028 nan 4.420 nan 0.000 0.268 299 P C -0.872 176.213 177.300 -0.357 0.000 1.204 299 P CA 0.150 63.188 63.100 -0.103 0.000 0.768 299 P CB 0.520 32.221 31.700 0.002 0.000 0.842 300 Q N 3.465 123.002 119.800 -0.438 0.000 2.425 300 Q HA 0.267 4.583 4.340 -0.041 0.000 0.254 300 Q C -1.054 174.677 176.000 -0.450 0.000 1.032 300 Q CA -0.681 54.552 55.803 -0.949 0.000 0.798 300 Q CB 0.698 28.963 28.738 -0.787 0.000 1.210 300 Q HN 0.172 nan 8.270 nan 0.000 0.491 301 V N 4.523 124.228 119.914 -0.348 0.000 2.715 301 V HA 0.078 4.174 4.120 -0.041 0.000 0.299 301 V C 0.502 176.512 176.094 -0.141 0.000 1.054 301 V CA -0.035 62.198 62.300 -0.112 0.000 1.077 301 V CB 0.993 32.864 31.823 0.080 0.000 0.972 301 V HN 0.818 nan 8.190 nan 0.000 0.484 302 M N 4.291 123.868 119.600 -0.038 0.000 2.314 302 M HA 0.437 4.893 4.480 -0.041 0.000 0.342 302 M C -0.114 176.152 176.300 -0.056 0.000 1.171 302 M CA 0.557 55.837 55.300 -0.034 0.000 1.098 302 M CB 1.461 34.101 32.600 0.066 0.000 1.559 302 M HN 0.597 nan 8.290 nan 0.000 0.459 303 S N 2.728 118.350 115.700 -0.130 0.000 2.746 303 S HA 0.716 5.162 4.470 -0.041 0.000 0.273 303 S C -1.018 173.575 174.600 -0.013 0.000 1.172 303 S CA -0.454 57.681 58.200 -0.107 0.000 1.116 303 S CB 0.203 63.185 63.200 -0.363 0.000 1.057 303 S HN 0.893 nan 8.310 nan 0.000 0.483 304 S N 3.408 119.118 115.700 0.017 0.000 2.801 304 S HA 0.887 5.333 4.470 -0.041 0.000 0.312 304 S C -1.029 173.588 174.600 0.028 0.000 1.112 304 S CA -0.767 57.453 58.200 0.034 0.000 0.943 304 S CB 0.751 63.915 63.200 -0.061 0.000 1.269 304 S HN 0.809 nan 8.310 nan 0.000 0.558 305 Y N -1.165 119.121 120.300 -0.023 0.000 2.545 305 Y HA 0.706 5.232 4.550 -0.040 0.000 0.348 305 Y C -0.894 174.850 175.900 -0.261 0.000 1.002 305 Y CA -1.464 56.487 58.100 -0.249 0.000 1.039 305 Y CB 0.478 38.656 38.460 -0.470 0.000 1.271 305 Y HN 0.584 nan 8.280 nan 0.000 0.467 306 D N 2.640 122.918 120.400 -0.204 0.000 2.358 306 D HA 0.050 4.665 4.640 -0.041 0.000 0.258 306 D C -0.153 176.000 176.300 -0.245 0.000 1.223 306 D CA -0.226 53.635 54.000 -0.232 0.000 0.886 306 D CB 0.194 40.849 40.800 -0.243 0.000 1.120 306 D HN 0.573 nan 8.370 nan 0.000 0.482 307 F N 1.971 121.863 119.950 -0.097 0.000 2.641 307 F HA 0.274 4.776 4.527 -0.042 0.000 0.302 307 F C 0.650 176.425 175.800 -0.042 0.000 1.098 307 F CA -0.755 57.222 58.000 -0.038 0.000 1.318 307 F CB -0.661 38.429 39.000 0.150 0.000 1.035 307 F HN 0.280 nan 8.300 nan 0.000 0.551 308 H N 0.570 119.554 119.070 -0.144 0.000 2.557 308 H HA -0.179 4.353 4.556 -0.041 0.000 0.319 308 H C 1.654 176.958 175.328 -0.039 0.000 1.102 308 H CA 0.647 56.640 56.048 -0.092 0.000 1.126 308 H CB -1.532 28.235 29.762 0.008 0.000 1.498 308 H HN 0.807 nan 8.280 nan 0.000 0.411 309 G N -0.335 108.401 108.800 -0.107 0.000 2.708 309 G HA2 -0.380 3.555 3.960 -0.041 0.000 0.229 309 G HA3 -0.380 3.555 3.960 -0.041 0.000 0.229 309 G C 0.247 175.425 174.900 0.463 0.000 1.236 309 G CA 0.441 45.634 45.100 0.155 0.000 0.749 309 G HN 0.664 nan 8.290 nan 0.000 0.515 310 D N 2.404 123.067 120.400 0.440 0.000 2.455 310 D HA 0.305 4.921 4.640 -0.041 0.000 0.265 310 D C 2.028 178.619 176.300 0.484 0.000 1.284 310 D CA 1.077 55.323 54.000 0.410 0.000 0.944 310 D CB 0.534 41.529 40.800 0.326 0.000 1.121 310 D HN 0.570 nan 8.370 nan 0.000 0.525 311 T N 0.000 114.767 114.554 0.355 0.000 3.118 311 T HA -0.045 4.281 4.350 -0.041 0.000 0.260 311 T C 0.927 175.921 174.700 0.490 0.000 1.139 311 T CA 0.374 62.615 62.100 0.236 0.000 1.085 311 T CB 0.306 69.306 68.868 0.220 0.000 0.934 311 T HN 0.260 nan 8.240 nan 0.000 0.518 312 D N 1.291 121.969 120.400 0.463 0.000 2.388 312 D HA 0.316 4.932 4.640 -0.041 0.000 0.208 312 D C 1.166 177.660 176.300 0.323 0.000 1.035 312 D CA 0.158 54.440 54.000 0.469 0.000 0.875 312 D CB 0.107 41.152 40.800 0.407 0.000 0.984 312 D HN 0.558 nan 8.370 nan 0.000 0.508 313 A N 1.211 124.227 122.820 0.327 0.000 2.587 313 A HA 0.392 4.688 4.320 -0.041 0.000 0.233 313 A C 1.029 178.790 177.584 0.294 0.000 1.049 313 A CA 0.761 52.950 52.037 0.254 0.000 0.754 313 A CB 0.195 19.369 19.000 0.291 0.000 0.977 313 A HN 0.151 nan 8.150 nan 0.000 0.509 314 G N 0.579 109.426 108.800 0.079 0.000 2.525 314 G HA2 0.542 4.477 3.960 -0.041 0.000 0.287 314 G HA3 0.542 4.477 3.960 -0.041 0.000 0.287 314 G C 0.574 175.215 174.900 -0.432 0.000 1.350 314 G CA -0.174 44.908 45.100 -0.030 0.000 1.039 314 G HN 1.247 nan 8.290 nan 0.000 0.513 315 G N -0.827 107.517 108.800 -0.760 0.000 2.634 315 G HA2 0.472 4.407 3.960 -0.041 0.000 0.255 315 G HA3 0.472 4.407 3.960 -0.041 0.000 0.255 315 G C -2.207 172.112 174.900 -0.968 0.000 1.205 315 G CA -0.592 43.607 45.100 -1.502 0.000 0.884 315 G HN 0.484 nan 8.290 nan 0.000 0.549 316 P HA 0.028 nan 4.420 nan 0.000 0.270 316 P C 0.171 177.274 177.300 -0.328 0.000 1.221 316 P CA -0.149 62.521 63.100 -0.717 0.000 0.788 316 P CB 0.456 31.517 31.700 -1.065 0.000 0.904 317 N N -0.046 118.539 118.700 -0.192 0.000 2.376 317 N HA 0.215 4.930 4.740 -0.041 0.000 0.249 317 N C -0.811 174.675 175.510 -0.040 0.000 1.140 317 N CA 0.255 53.248 53.050 -0.096 0.000 0.870 317 N CB 0.359 38.796 38.487 -0.083 0.000 1.124 317 N HN 0.100 nan 8.380 nan 0.000 0.505 318 V N 1.133 121.057 119.914 0.016 0.000 2.777 318 V HA 0.445 4.541 4.120 -0.041 0.000 0.306 318 V C -2.540 173.638 176.094 0.141 0.000 1.112 318 V CA -1.890 60.441 62.300 0.052 0.000 0.917 318 V CB 3.078 34.920 31.823 0.032 0.000 1.018 318 V HN -0.035 nan 8.190 nan 0.000 0.426 319 P HA 0.142 nan 4.420 nan 0.000 0.272 319 P C 0.985 178.033 177.300 -0.421 0.000 1.230 319 P CA 0.165 63.127 63.100 -0.230 0.000 0.788 319 P CB 1.427 33.019 31.700 -0.180 0.000 0.949 320 V N 0.897 120.230 119.914 -0.968 0.000 2.490 320 V HA -0.153 3.942 4.120 -0.041 0.000 0.250 320 V C 1.116 176.704 176.094 -0.843 0.000 1.061 320 V CA 1.694 63.259 62.300 -1.224 0.000 1.064 320 V CB -1.337 29.340 31.823 -1.909 0.000 0.670 320 V HN 0.576 nan 8.190 nan 0.000 0.461 321 H N 0.894 119.756 119.070 -0.347 0.000 2.691 321 H HA 0.360 4.892 4.556 -0.041 0.000 0.281 321 H C -0.501 174.747 175.328 -0.133 0.000 1.121 321 H CA -0.463 55.471 56.048 -0.189 0.000 1.254 321 H CB 0.387 30.062 29.762 -0.145 0.000 1.390 321 H HN 0.145 nan 8.280 nan 0.000 0.491 322 N N 2.743 121.429 118.700 -0.023 0.000 2.645 322 N HA 0.014 4.730 4.740 -0.041 0.000 0.233 322 N C -0.411 175.103 175.510 0.006 0.000 1.058 322 N CA -0.377 52.663 53.050 -0.017 0.000 0.942 322 N CB -0.224 38.247 38.487 -0.027 0.000 1.210 322 N HN 0.555 nan 8.380 nan 0.000 0.512 323 N N 2.158 120.864 118.700 0.010 0.000 2.686 323 N HA -0.227 4.489 4.740 -0.041 0.000 0.261 323 N C 0.777 176.298 175.510 0.017 0.000 1.001 323 N CA 0.969 54.025 53.050 0.010 0.000 0.764 323 N CB -0.984 37.505 38.487 0.004 0.000 0.898 323 N HN 0.802 nan 8.380 nan 0.000 0.544 324 G N -0.933 107.884 108.800 0.028 0.000 2.184 324 G HA2 -0.390 3.546 3.960 -0.041 0.000 0.264 324 G HA3 -0.390 3.546 3.960 -0.041 0.000 0.264 324 G C -0.070 174.859 174.900 0.048 0.000 0.975 324 G CA 0.426 45.547 45.100 0.035 0.000 0.642 324 G HN 0.780 nan 8.290 nan 0.000 0.536 325 N N -0.323 118.402 118.700 0.041 0.000 2.417 325 N HA 0.575 5.290 4.740 -0.041 0.000 0.274 325 N C -0.393 175.122 175.510 0.009 0.000 0.987 325 N CA -0.815 52.252 53.050 0.029 0.000 0.912 325 N CB 1.107 39.603 38.487 0.015 0.000 1.177 325 N HN 0.193 nan 8.380 nan 0.000 0.490 326 L N 3.021 124.247 121.223 0.006 0.000 2.278 326 L HA 0.344 4.660 4.340 -0.041 0.000 0.287 326 L C -0.078 176.721 176.870 -0.119 0.000 1.072 326 L CA 0.047 54.837 54.840 -0.083 0.000 0.819 326 L CB 0.549 42.583 42.059 -0.043 0.000 1.176 326 L HN 0.558 nan 8.230 nan 0.000 0.435 327 E N 4.947 125.040 120.200 -0.178 0.000 2.110 327 E HA 0.157 4.483 4.350 -0.041 0.000 0.300 327 E C -0.672 175.864 176.600 -0.105 0.000 1.278 327 E CA 0.010 56.362 56.400 -0.080 0.000 1.365 327 E CB 0.086 29.803 29.700 0.029 0.000 1.283 327 E HN 0.530 nan 8.360 nan 0.000 0.490 328 c N -0.341 118.095 118.600 -0.273 0.000 2.771 328 c HA 0.417 4.963 4.570 -0.041 0.000 0.333 328 c C 0.829 174.649 174.090 -0.450 0.000 1.267 328 c CA -0.603 55.368 56.329 -0.598 0.000 1.721 328 c CB -0.018 41.632 42.510 -1.434 0.000 2.222 328 c HN 0.787 nan 8.230 nan 0.000 0.485 329 F N -1.116 118.937 119.950 0.172 0.000 2.890 329 F HA -0.300 4.203 4.527 -0.041 0.000 0.346 329 F C 1.046 176.898 175.800 0.087 0.000 0.660 329 F CA 0.983 59.076 58.000 0.155 0.000 1.091 329 F CB -2.002 37.041 39.000 0.071 0.000 1.535 329 F HN 0.740 nan 8.300 nan 0.000 0.314 330 A N -0.517 122.406 122.820 0.173 0.000 3.748 330 A HA 0.674 4.970 4.320 -0.041 0.000 0.180 330 A C 1.663 179.295 177.584 0.080 0.000 1.758 330 A CA 0.571 52.678 52.037 0.116 0.000 1.736 330 A CB -0.497 18.552 19.000 0.082 0.000 1.559 330 A HN 0.100 nan 8.150 nan 0.000 0.575 331 S N 0.381 116.117 115.700 0.059 0.000 2.556 331 S HA 0.124 4.569 4.470 -0.041 0.000 0.216 331 S C 0.813 175.407 174.600 -0.011 0.000 0.970 331 S CA -0.267 57.986 58.200 0.087 0.000 0.912 331 S CB -0.436 62.844 63.200 0.133 0.000 0.790 331 S HN 0.533 nan 8.310 nan 0.000 0.504 332 N N 0.117 118.756 118.700 -0.101 0.000 1.968 332 N HA 0.226 4.942 4.740 -0.041 0.000 0.151 332 N C -0.486 174.801 175.510 -0.371 0.000 1.344 332 N CA -0.177 52.675 53.050 -0.330 0.000 1.057 332 N CB -0.380 37.910 38.487 -0.328 0.000 1.232 332 N HN 0.202 nan 8.380 nan 0.000 0.355 333 W N 2.258 123.492 121.300 -0.110 0.000 2.216 333 W HA 0.304 4.939 4.660 -0.042 0.000 0.326 333 W C 1.379 177.837 176.519 -0.101 0.000 1.319 333 W CA -0.534 56.764 57.345 -0.079 0.000 1.213 333 W CB 0.643 29.998 29.460 -0.175 0.000 1.171 333 W HN 0.104 nan 8.180 nan 0.000 0.557 334 K N 1.894 122.349 120.400 0.091 0.000 2.323 334 K HA 0.041 4.336 4.320 -0.041 0.000 0.197 334 K C 0.699 177.417 176.600 0.197 0.000 1.043 334 K CA 0.255 56.590 56.287 0.080 0.000 0.997 334 K CB -0.880 31.484 32.500 -0.228 0.000 0.807 334 K HN 0.668 nan 8.250 nan 0.000 0.497 335 c N 2.622 121.315 118.600 0.155 0.000 3.744 335 c HA -0.112 4.434 4.570 -0.041 0.000 0.290 335 c C 1.258 175.307 174.090 -0.069 0.000 1.385 335 c CA 0.297 56.685 56.329 0.098 0.000 2.099 335 c CB -2.709 39.706 42.510 -0.157 0.000 1.359 335 c HN 0.477 nan 8.230 nan 0.000 0.629 336 E N 0.474 120.500 120.200 -0.291 0.000 2.209 336 E HA -0.192 4.134 4.350 -0.041 0.000 0.196 336 E C 1.983 178.400 176.600 -0.304 0.000 0.993 336 E CA 1.611 57.459 56.400 -0.920 0.000 0.819 336 E CB -0.192 29.047 29.700 -0.768 0.000 0.745 336 E HN 0.984 nan 8.360 nan 0.000 0.477 337 H N -0.061 118.935 119.070 -0.124 0.000 2.545 337 H HA 0.086 4.617 4.556 -0.041 0.000 0.282 337 H C 1.307 176.791 175.328 0.259 0.000 1.020 337 H CA 0.840 56.915 56.048 0.045 0.000 1.243 337 H CB -0.011 29.622 29.762 -0.215 0.000 1.377 337 H HN 0.105 nan 8.280 nan 0.000 0.581 338 R N -0.591 119.782 120.500 -0.212 0.000 2.334 338 R HA 0.040 4.356 4.340 -0.041 0.000 0.212 338 R C -0.247 176.322 176.300 0.448 0.000 0.897 338 R CA -0.444 55.633 56.100 -0.040 0.000 1.056 338 R CB 0.247 30.368 30.300 -0.298 0.000 1.046 338 R HN 0.107 nan 8.270 nan 0.000 0.513 339 W N 2.141 123.573 121.300 0.220 0.000 2.322 339 W HA -0.033 4.602 4.660 -0.042 0.000 0.328 339 W C 1.832 178.491 176.519 0.233 0.000 1.395 339 W CA -0.473 56.995 57.345 0.204 0.000 1.267 339 W CB 0.262 29.872 29.460 0.251 0.000 1.259 339 W HN 0.073 nan 8.180 nan 0.000 0.560 340 S N 2.947 118.870 115.700 0.372 0.000 2.378 340 S HA -0.374 4.072 4.470 -0.041 0.000 0.229 340 S C 1.644 176.410 174.600 0.276 0.000 1.052 340 S CA 1.926 60.292 58.200 0.276 0.000 1.084 340 S CB -1.037 62.260 63.200 0.162 0.000 0.950 340 S HN 0.482 nan 8.310 nan 0.000 0.440 341 Y N 1.817 122.243 120.300 0.209 0.000 2.128 341 Y HA -0.011 4.514 4.550 -0.043 0.000 0.284 341 Y C 2.465 178.476 175.900 0.185 0.000 1.154 341 Y CA 1.306 59.512 58.100 0.177 0.000 1.149 341 Y CB -0.643 37.929 38.460 0.185 0.000 0.976 341 Y HN 0.285 nan 8.280 nan 0.000 0.505 342 I N -0.820 120.000 120.570 0.417 0.000 2.202 342 I HA -0.299 3.847 4.170 -0.041 0.000 0.242 342 I C 2.565 178.844 176.117 0.269 0.000 1.091 342 I CA 1.181 62.659 61.300 0.298 0.000 1.368 342 I CB -0.679 37.497 38.000 0.293 0.000 1.058 342 I HN 0.168 nan 8.210 nan 0.000 0.410 343 A N 0.982 124.002 122.820 0.334 0.000 1.898 343 A HA -0.096 4.199 4.320 -0.041 0.000 0.216 343 A C 2.441 180.122 177.584 0.161 0.000 1.181 343 A CA 1.787 54.006 52.037 0.303 0.000 0.620 343 A CB -1.427 17.828 19.000 0.425 0.000 0.819 343 A HN 0.458 nan 8.150 nan 0.000 0.442 344 G N -0.498 108.392 108.800 0.149 0.000 2.442 344 G HA2 -0.005 3.930 3.960 -0.041 0.000 0.219 344 G HA3 -0.005 3.930 3.960 -0.041 0.000 0.219 344 G C 1.505 176.464 174.900 0.099 0.000 1.141 344 G CA 1.275 46.428 45.100 0.088 0.000 0.763 344 G HN 0.703 nan 8.290 nan 0.000 0.554 345 G N 0.300 109.160 108.800 0.100 0.000 2.422 345 G HA2 -0.118 3.818 3.960 -0.041 0.000 0.218 345 G HA3 -0.118 3.818 3.960 -0.041 0.000 0.218 345 G C 1.758 176.725 174.900 0.112 0.000 1.146 345 G CA 1.087 46.249 45.100 0.103 0.000 0.769 345 G HN 0.318 nan 8.290 nan 0.000 0.547 346 V N 1.141 121.079 119.914 0.039 0.000 2.343 346 V HA -0.177 3.919 4.120 -0.041 0.000 0.247 346 V C 2.488 178.543 176.094 -0.066 0.000 1.051 346 V CA 2.302 64.552 62.300 -0.082 0.000 1.036 346 V CB -0.363 31.268 31.823 -0.319 0.000 0.654 346 V HN 0.402 nan 8.190 nan 0.000 0.451 347 D N -0.655 119.742 120.400 -0.006 0.000 2.117 347 D HA -0.215 4.401 4.640 -0.041 0.000 0.197 347 D C 1.904 178.185 176.300 -0.031 0.000 0.987 347 D CA 1.191 55.190 54.000 -0.003 0.000 0.829 347 D CB -0.176 40.685 40.800 0.101 0.000 0.961 347 D HN 0.371 nan 8.370 nan 0.000 0.460 348 F N 1.218 121.131 119.950 -0.061 0.000 2.069 348 F HA -0.099 4.402 4.527 -0.043 0.000 0.298 348 F C 2.457 178.143 175.800 -0.189 0.000 1.113 348 F CA 1.651 59.604 58.000 -0.078 0.000 1.214 348 F CB -0.333 38.652 39.000 -0.025 0.000 0.978 348 F HN -0.177 nan 8.300 nan 0.000 0.474 349 R N 0.524 120.998 120.500 -0.043 0.000 2.083 349 R HA -0.221 4.095 4.340 -0.041 0.000 0.237 349 R C 2.108 178.227 176.300 -0.302 0.000 1.137 349 R CA 2.212 58.204 56.100 -0.180 0.000 0.951 349 R CB -0.662 29.638 30.300 -0.000 0.000 0.851 349 R HN 0.479 nan 8.270 nan 0.000 0.434 350 N N -0.155 118.410 118.700 -0.225 0.000 2.205 350 N HA -0.156 4.559 4.740 -0.041 0.000 0.186 350 N C 0.603 175.925 175.510 -0.313 0.000 1.015 350 N CA 1.381 54.300 53.050 -0.218 0.000 0.862 350 N CB -0.133 38.252 38.487 -0.171 0.000 0.986 350 N HN 0.333 nan 8.380 nan 0.000 0.429 351 N N -0.830 117.576 118.700 -0.489 0.000 2.268 351 N HA 0.019 4.735 4.740 -0.041 0.000 0.204 351 N C 0.305 175.502 175.510 -0.521 0.000 1.124 351 N CA 0.351 53.074 53.050 -0.545 0.000 0.838 351 N CB 0.769 38.683 38.487 -0.954 0.000 0.994 351 N HN 0.216 nan 8.380 nan 0.000 0.489 352 T N -4.509 109.688 114.554 -0.596 0.000 3.111 352 T HA 0.357 4.683 4.350 -0.041 0.000 0.284 352 T C 1.318 175.604 174.700 -0.690 0.000 0.983 352 T CA -0.356 61.367 62.100 -0.627 0.000 0.900 352 T CB 0.288 68.635 68.868 -0.869 0.000 1.132 352 T HN 0.033 nan 8.240 nan 0.000 0.531 353 A N 2.494 124.946 122.820 -0.614 0.000 2.264 353 A HA 0.121 4.417 4.320 -0.041 0.000 0.207 353 A C 1.495 178.854 177.584 -0.375 0.000 1.196 353 A CA 0.912 52.541 52.037 -0.680 0.000 0.778 353 A CB -0.606 18.297 19.000 -0.163 0.000 0.779 353 A HN 0.682 nan 8.150 nan 0.000 0.483 354 D N -1.767 118.439 120.400 -0.322 0.000 2.424 354 D HA 0.086 4.701 4.640 -0.041 0.000 0.220 354 D C -0.080 176.143 176.300 -0.130 0.000 1.150 354 D CA -0.239 53.685 54.000 -0.128 0.000 0.831 354 D CB -0.171 40.576 40.800 -0.089 0.000 0.981 354 D HN 0.116 nan 8.370 nan 0.000 0.500 355 N N 0.474 119.003 118.700 -0.285 0.000 2.839 355 N HA 0.034 4.750 4.740 -0.041 0.000 0.230 355 N C -1.239 174.122 175.510 -0.248 0.000 1.388 355 N CA -0.333 52.618 53.050 -0.164 0.000 0.747 355 N CB -0.058 38.349 38.487 -0.134 0.000 1.411 355 N HN 0.049 nan 8.380 nan 0.000 0.556 356 W N 1.958 123.235 121.300 -0.039 0.000 3.468 356 W HA 0.394 5.026 4.660 -0.046 0.000 0.327 356 W C 1.063 177.556 176.519 -0.044 0.000 1.259 356 W CA -0.224 57.095 57.345 -0.043 0.000 1.706 356 W CB 0.036 29.470 29.460 -0.044 0.000 1.007 356 W HN 0.372 nan 8.180 nan 0.000 0.764 357 A N -0.016 122.849 122.820 0.075 0.000 2.306 357 A HA 0.676 4.971 4.320 -0.041 0.000 0.330 357 A C -0.684 176.918 177.584 0.031 0.000 1.146 357 A CA -0.600 51.468 52.037 0.052 0.000 0.827 357 A CB 1.006 20.042 19.000 0.059 0.000 1.178 357 A HN -0.096 nan 8.150 nan 0.000 0.490 358 V N 2.483 122.397 119.914 0.001 0.000 2.350 358 V HA 0.500 4.596 4.120 -0.041 0.000 0.276 358 V C 0.593 176.776 176.094 0.149 0.000 1.028 358 V CA 0.159 62.477 62.300 0.030 0.000 0.860 358 V CB 0.876 32.586 31.823 -0.188 0.000 0.990 358 V HN 1.104 nan 8.190 nan 0.000 0.453 359 T N 1.367 116.068 114.554 0.245 0.000 2.942 359 T HA 0.433 4.759 4.350 -0.041 0.000 0.289 359 T C 0.207 175.106 174.700 0.333 0.000 1.044 359 T CA -0.811 61.434 62.100 0.242 0.000 1.023 359 T CB 1.216 70.196 68.868 0.187 0.000 1.123 359 T HN 0.548 nan 8.240 nan 0.000 0.512 360 N N 1.244 120.122 118.700 0.298 0.000 2.678 360 N HA -0.139 4.576 4.740 -0.041 0.000 0.268 360 N C -0.479 175.291 175.510 0.434 0.000 1.010 360 N CA 0.475 53.723 53.050 0.330 0.000 0.784 360 N CB -0.540 38.126 38.487 0.299 0.000 0.905 360 N HN 0.759 nan 8.380 nan 0.000 0.552 361 W N 0.622 122.081 121.300 0.266 0.000 2.190 361 W HA 0.328 5.029 4.660 0.068 0.000 0.330 361 W C -0.215 176.504 176.519 0.335 0.000 1.299 361 W CA -0.334 57.191 57.345 0.301 0.000 1.215 361 W CB 0.477 30.050 29.460 0.188 0.000 1.147 361 W HN 0.382 nan 8.180 nan 0.000 0.563 362 W N 7.555 128.640 121.300 -0.358 0.000 3.256 362 W HA 0.352 5.011 4.660 -0.001 0.000 0.324 362 W C -1.782 174.517 176.519 -0.367 0.000 1.196 362 W CA -0.608 56.638 57.345 -0.165 0.000 1.206 362 W CB 1.020 30.443 29.460 -0.061 0.000 1.385 362 W HN 0.450 nan 8.180 nan 0.000 0.522 363 D N 2.043 121.578 120.400 -1.442 0.000 2.654 363 D HA 0.196 4.811 4.640 -0.041 0.000 0.231 363 D C -0.193 175.223 176.300 -1.472 0.000 1.239 363 D CA -0.692 52.513 54.000 -1.325 0.000 0.790 363 D CB 1.067 41.644 40.800 -0.371 0.000 1.480 363 D HN 0.292 nan 8.370 nan 0.000 0.442 364 N N 0.746 118.845 118.700 -1.002 0.000 2.362 364 N HA -0.028 4.688 4.740 -0.041 0.000 0.204 364 N C 0.543 175.897 175.510 -0.260 0.000 1.166 364 N CA 0.722 53.492 53.050 -0.467 0.000 0.831 364 N CB -0.527 37.870 38.487 -0.151 0.000 1.008 364 N HN 0.967 nan 8.380 nan 0.000 0.472 365 T N -4.551 109.843 114.554 -0.267 0.000 6.412 365 T HA -0.290 4.036 4.350 -0.041 0.000 0.279 365 T C 0.368 174.992 174.700 -0.126 0.000 2.177 365 T CA 1.587 63.609 62.100 -0.129 0.000 3.599 365 T CB -2.400 66.423 68.868 -0.074 0.000 1.259 365 T HN 0.636 nan 8.240 nan 0.000 1.146 366 N N 0.445 119.037 118.700 -0.180 0.000 2.719 366 N HA 0.196 4.911 4.740 -0.041 0.000 0.133 366 N C -0.481 174.862 175.510 -0.279 0.000 1.637 366 N CA -0.098 52.822 53.050 -0.216 0.000 1.184 366 N CB 0.478 38.870 38.487 -0.159 0.000 0.995 366 N HN 0.203 nan 8.380 nan 0.000 0.423 367 N N 1.232 119.788 118.700 -0.240 0.000 2.389 367 N HA 0.201 4.917 4.740 -0.041 0.000 0.260 367 N C -1.239 174.144 175.510 -0.213 0.000 1.191 367 N CA 0.229 53.111 53.050 -0.280 0.000 0.885 367 N CB 1.197 39.509 38.487 -0.291 0.000 1.162 367 N HN 0.403 nan 8.380 nan 0.000 0.512 368 Q N 1.187 120.887 119.800 -0.166 0.000 2.337 368 Q HA 0.451 4.766 4.340 -0.041 0.000 0.260 368 Q C -0.356 175.591 176.000 -0.089 0.000 0.982 368 Q CA -0.419 55.358 55.803 -0.043 0.000 0.734 368 Q CB 2.220 31.032 28.738 0.123 0.000 1.272 368 Q HN 0.337 nan 8.270 nan 0.000 0.461 369 I N -1.805 118.722 120.570 -0.073 0.000 3.023 369 I HA 0.914 5.060 4.170 -0.041 0.000 0.312 369 I C -0.458 175.633 176.117 -0.043 0.000 1.056 369 I CA -0.927 60.253 61.300 -0.200 0.000 1.033 369 I CB 2.425 40.253 38.000 -0.286 0.000 1.233 369 I HN 0.384 nan 8.210 nan 0.000 0.462 370 S N 2.056 117.635 115.700 -0.202 0.000 2.556 370 S HA 0.758 5.204 4.470 -0.041 0.000 0.280 370 S C -1.280 173.228 174.600 -0.153 0.000 1.141 370 S CA -0.578 57.554 58.200 -0.113 0.000 0.883 370 S CB 1.130 64.416 63.200 0.143 0.000 1.103 370 S HN 1.012 nan 8.310 nan 0.000 0.453 371 F N 0.805 120.537 119.950 -0.363 0.000 2.807 371 F HA 0.879 5.388 4.527 -0.030 0.000 0.316 371 F C -0.288 175.152 175.800 -0.599 0.000 1.162 371 F CA -0.281 57.562 58.000 -0.261 0.000 0.910 371 F CB 0.482 39.519 39.000 0.062 0.000 1.314 371 F HN 0.800 nan 8.300 nan 0.000 0.454 372 G N 0.213 109.006 108.800 -0.012 0.000 3.042 372 G HA2 0.638 4.574 3.960 -0.041 0.000 0.278 372 G HA3 0.638 4.574 3.960 -0.041 0.000 0.278 372 G C -1.335 173.724 174.900 0.265 0.000 1.371 372 G CA -1.244 43.849 45.100 -0.011 0.000 1.009 372 G HN 0.594 nan 8.290 nan 0.000 0.523 373 R N 0.286 120.879 120.500 0.155 0.000 3.026 373 R HA 0.419 4.734 4.340 -0.041 0.000 0.317 373 R C 0.890 177.196 176.300 0.009 0.000 1.278 373 R CA -0.006 56.126 56.100 0.052 0.000 1.407 373 R CB 0.029 30.260 30.300 -0.115 0.000 1.368 373 R HN 1.349 nan 8.270 nan 0.000 0.612 374 G N 1.039 109.883 108.800 0.074 0.000 2.569 374 G HA2 -0.380 3.555 3.960 -0.041 0.000 0.259 374 G HA3 -0.380 3.555 3.960 -0.041 0.000 0.259 374 G C 0.505 175.429 174.900 0.040 0.000 1.263 374 G CA 0.242 45.373 45.100 0.053 0.000 0.928 374 G HN 0.403 nan 8.290 nan 0.000 0.572 375 S N -0.653 115.057 115.700 0.016 0.000 2.754 375 S HA 0.378 4.823 4.470 -0.041 0.000 0.223 375 S C 1.782 176.375 174.600 -0.012 0.000 0.951 375 S CA 1.234 59.440 58.200 0.009 0.000 0.954 375 S CB 0.478 63.687 63.200 0.015 0.000 0.780 375 S HN 0.865 nan 8.310 nan 0.000 0.509 376 S N 0.648 116.321 115.700 -0.045 0.000 2.456 376 S HA 0.524 4.970 4.470 -0.041 0.000 0.224 376 S C 0.958 175.501 174.600 -0.095 0.000 1.035 376 S CA 0.363 58.509 58.200 -0.090 0.000 0.940 376 S CB 0.408 63.499 63.200 -0.182 0.000 0.799 376 S HN 0.845 nan 8.310 nan 0.000 0.508 377 G N -0.782 107.977 108.800 -0.069 0.000 2.523 377 G HA2 0.565 4.500 3.960 -0.041 0.000 0.291 377 G HA3 0.565 4.500 3.960 -0.041 0.000 0.291 377 G C -2.099 172.924 174.900 0.205 0.000 1.450 377 G CA -0.654 44.470 45.100 0.039 0.000 0.790 377 G HN 0.211 nan 8.290 nan 0.000 0.496 378 H N -1.003 118.158 119.070 0.151 0.000 3.012 378 H HA 0.751 5.283 4.556 -0.040 0.000 0.367 378 H C -0.172 175.053 175.328 -0.172 0.000 1.211 378 H CA -0.564 55.477 56.048 -0.012 0.000 1.139 378 H CB 2.070 31.767 29.762 -0.109 0.000 1.838 378 H HN 0.931 nan 8.280 nan 0.000 0.550 379 M N 2.204 121.436 119.600 -0.612 0.000 2.716 379 M HA 0.943 5.398 4.480 -0.041 0.000 0.278 379 M C -1.817 174.198 176.300 -0.476 0.000 1.281 379 M CA -0.581 54.363 55.300 -0.593 0.000 0.814 379 M CB 1.789 33.839 32.600 -0.916 0.000 1.719 379 M HN 0.640 nan 8.290 nan 0.000 0.457 380 A N 0.877 123.506 122.820 -0.318 0.000 2.582 380 A HA 0.819 5.115 4.320 -0.041 0.000 0.297 380 A C -1.815 175.711 177.584 -0.096 0.000 1.059 380 A CA -0.631 51.301 52.037 -0.175 0.000 0.705 380 A CB 1.121 20.064 19.000 -0.097 0.000 1.279 380 A HN 0.957 nan 8.150 nan 0.000 0.404 381 I N 1.810 122.356 120.570 -0.039 0.000 2.533 381 I HA 0.376 4.522 4.170 -0.041 0.000 0.290 381 I C -0.682 175.425 176.117 -0.016 0.000 1.056 381 I CA -0.783 60.516 61.300 -0.001 0.000 1.057 381 I CB 2.413 40.440 38.000 0.045 0.000 1.240 381 I HN 0.655 nan 8.210 nan 0.000 0.423 382 N N 5.741 124.432 118.700 -0.015 0.000 2.479 382 N HA 0.259 4.975 4.740 -0.041 0.000 0.261 382 N C -0.480 174.961 175.510 -0.115 0.000 0.979 382 N CA -0.332 52.702 53.050 -0.026 0.000 0.930 382 N CB 1.265 39.770 38.487 0.030 0.000 1.172 382 N HN 0.504 nan 8.380 nan 0.000 0.499 383 K N 1.814 122.080 120.400 -0.224 0.000 2.514 383 K HA 0.193 4.488 4.320 -0.041 0.000 0.207 383 K C -0.350 176.108 176.600 -0.236 0.000 1.035 383 K CA -0.194 55.806 56.287 -0.478 0.000 1.113 383 K CB 0.455 32.584 32.500 -0.617 0.000 0.846 383 K HN 0.586 nan 8.250 nan 0.000 0.491 384 E N 0.268 120.449 120.200 -0.032 0.000 2.700 384 E HA 0.106 4.431 4.350 -0.041 0.000 0.253 384 E C -0.011 176.709 176.600 0.199 0.000 1.175 384 E CA -0.253 56.188 56.400 0.068 0.000 1.010 384 E CB 0.628 30.350 29.700 0.037 0.000 1.284 384 E HN 0.045 nan 8.360 nan 0.000 0.557 385 D N -0.041 120.448 120.400 0.149 0.000 2.368 385 D HA 0.112 4.727 4.640 -0.041 0.000 0.218 385 D C -0.336 176.018 176.300 0.091 0.000 1.112 385 D CA 0.219 54.301 54.000 0.136 0.000 0.834 385 D CB 0.450 41.304 40.800 0.089 0.000 0.953 385 D HN 0.160 nan 8.370 nan 0.000 0.505 386 S N -0.976 114.775 115.700 0.085 0.000 2.595 386 S HA 0.447 4.893 4.470 -0.041 0.000 0.281 386 S C -0.045 174.593 174.600 0.064 0.000 1.117 386 S CA -0.818 57.419 58.200 0.062 0.000 0.873 386 S CB 1.890 65.119 63.200 0.048 0.000 1.108 386 S HN -0.139 nan 8.310 nan 0.000 0.477 387 T N 2.283 116.867 114.554 0.050 0.000 2.940 387 T HA 0.197 4.523 4.350 -0.041 0.000 0.309 387 T C -0.089 174.634 174.700 0.038 0.000 1.056 387 T CA -0.159 61.966 62.100 0.042 0.000 1.137 387 T CB -0.106 68.778 68.868 0.027 0.000 0.976 387 T HN 0.544 nan 8.240 nan 0.000 0.547 388 L N 4.659 125.902 121.223 0.032 0.000 2.282 388 L HA 0.391 4.707 4.340 -0.041 0.000 0.287 388 L C 0.985 177.841 176.870 -0.023 0.000 1.075 388 L CA 0.132 54.987 54.840 0.024 0.000 0.839 388 L CB 0.271 42.347 42.059 0.028 0.000 1.219 388 L HN 0.822 nan 8.230 nan 0.000 0.434 389 T N 1.708 116.245 114.554 -0.028 0.000 3.293 389 T HA 0.666 4.991 4.350 -0.041 0.000 0.276 389 T C 0.427 175.071 174.700 -0.093 0.000 1.003 389 T CA 0.039 62.107 62.100 -0.053 0.000 0.916 389 T CB 0.054 68.906 68.868 -0.026 0.000 1.134 389 T HN 0.652 nan 8.240 nan 0.000 0.530 390 A N 1.064 123.785 122.820 -0.164 0.000 2.322 390 A HA 0.634 4.929 4.320 -0.041 0.000 0.269 390 A C 0.422 177.810 177.584 -0.326 0.000 1.094 390 A CA -0.528 51.352 52.037 -0.262 0.000 0.807 390 A CB 0.308 19.031 19.000 -0.460 0.000 1.047 390 A HN 0.397 nan 8.150 nan 0.000 0.487 391 T N 2.028 116.407 114.554 -0.291 0.000 2.738 391 T HA 0.462 4.787 4.350 -0.041 0.000 0.298 391 T C 0.273 174.763 174.700 -0.349 0.000 0.962 391 T CA -0.200 61.747 62.100 -0.255 0.000 0.972 391 T CB -0.037 68.739 68.868 -0.153 0.000 0.928 391 T HN 0.893 nan 8.240 nan 0.000 0.474 392 V N 2.158 121.849 119.914 -0.371 0.000 2.973 392 V HA 0.728 4.824 4.120 -0.041 0.000 0.314 392 V C -0.264 175.688 176.094 -0.237 0.000 1.066 392 V CA -1.145 60.938 62.300 -0.363 0.000 1.021 392 V CB 1.637 33.268 31.823 -0.321 0.000 1.076 392 V HN 0.627 nan 8.190 nan 0.000 0.462 393 Q N 1.866 121.573 119.800 -0.155 0.000 2.293 393 Q HA 0.664 4.979 4.340 -0.041 0.000 0.261 393 Q C -0.257 175.632 176.000 -0.186 0.000 0.960 393 Q CA 0.175 55.904 55.803 -0.123 0.000 0.882 393 Q CB 1.597 30.322 28.738 -0.023 0.000 1.275 393 Q HN 1.275 nan 8.270 nan 0.000 0.445 394 T N -0.351 114.056 114.554 -0.246 0.000 2.883 394 T HA 0.515 4.841 4.350 -0.041 0.000 0.284 394 T C -0.424 174.224 174.700 -0.086 0.000 1.041 394 T CA -0.649 61.283 62.100 -0.280 0.000 1.007 394 T CB 1.093 69.653 68.868 -0.513 0.000 1.220 394 T HN 0.472 nan 8.240 nan 0.000 0.552 395 D N 0.388 120.774 120.400 -0.025 0.000 2.501 395 D HA 0.320 4.936 4.640 -0.041 0.000 0.224 395 D C 0.029 176.328 176.300 -0.002 0.000 1.202 395 D CA -0.056 53.949 54.000 0.008 0.000 0.829 395 D CB 0.179 41.007 40.800 0.045 0.000 1.023 395 D HN 0.517 nan 8.370 nan 0.000 0.499 396 M N 0.685 120.261 119.600 -0.039 0.000 2.314 396 M HA 0.489 4.944 4.480 -0.041 0.000 0.342 396 M C 0.482 176.804 176.300 0.038 0.000 1.171 396 M CA -0.765 54.517 55.300 -0.029 0.000 1.098 396 M CB 1.603 34.104 32.600 -0.164 0.000 1.559 396 M HN -0.129 nan 8.290 nan 0.000 0.459 397 A N 2.197 125.085 122.820 0.113 0.000 2.477 397 A HA 0.314 4.609 4.320 -0.041 0.000 0.246 397 A C 0.522 178.216 177.584 0.183 0.000 1.078 397 A CA -0.415 51.696 52.037 0.123 0.000 0.770 397 A CB -0.134 18.936 19.000 0.115 0.000 1.011 397 A HN 0.905 nan 8.150 nan 0.000 0.494 398 S N 1.708 117.466 115.700 0.097 0.000 2.566 398 S HA 0.563 5.009 4.470 -0.041 0.000 0.280 398 S C 0.610 175.240 174.600 0.051 0.000 1.343 398 S CA 0.150 58.403 58.200 0.087 0.000 1.036 398 S CB 0.662 63.879 63.200 0.030 0.000 0.866 398 S HN 2.482 nan 8.310 nan 0.000 0.526 399 G N 0.773 109.589 108.800 0.027 0.000 2.350 399 G HA2 0.320 4.255 3.960 -0.041 0.000 0.282 399 G HA3 0.320 4.255 3.960 -0.041 0.000 0.282 399 G C -2.014 172.797 174.900 -0.149 0.000 1.314 399 G CA -0.995 44.026 45.100 -0.133 0.000 0.915 399 G HN 0.776 nan 8.290 nan 0.000 0.499 400 Q N -0.413 119.220 119.800 -0.278 0.000 2.307 400 Q HA 0.727 5.043 4.340 -0.041 0.000 0.262 400 Q C -1.472 174.334 176.000 -0.324 0.000 0.961 400 Q CA -0.266 55.429 55.803 -0.180 0.000 0.882 400 Q CB 1.361 30.024 28.738 -0.126 0.000 1.264 400 Q HN 0.484 nan 8.270 nan 0.000 0.446 401 Y N 0.040 120.306 120.300 -0.056 0.000 2.524 401 Y HA 0.500 5.028 4.550 -0.038 0.000 0.344 401 Y C -0.369 175.485 175.900 -0.077 0.000 1.012 401 Y CA -0.965 57.091 58.100 -0.073 0.000 1.068 401 Y CB 1.492 39.908 38.460 -0.072 0.000 1.249 401 Y HN 0.514 nan 8.280 nan 0.000 0.468 402 c N 2.203 120.843 118.600 0.067 0.000 2.388 402 c HA 0.197 4.743 4.570 -0.041 0.000 0.362 402 c C 0.551 174.633 174.090 -0.013 0.000 1.266 402 c CA -1.014 55.316 56.329 0.002 0.000 2.028 402 c CB -0.121 42.371 42.510 -0.029 0.000 2.440 402 c HN 0.713 nan 8.230 nan 0.000 0.547 403 N N 2.062 120.745 118.700 -0.029 0.000 2.466 403 N HA 0.033 4.748 4.740 -0.041 0.000 0.263 403 N C 1.034 176.500 175.510 -0.073 0.000 1.178 403 N CA -0.246 52.768 53.050 -0.060 0.000 0.983 403 N CB 0.729 39.174 38.487 -0.070 0.000 1.331 403 N HN 0.635 nan 8.380 nan 0.000 0.500 404 V N 1.801 121.680 119.914 -0.058 0.000 3.140 404 V HA -0.127 3.969 4.120 -0.041 0.000 0.269 404 V C 1.525 177.582 176.094 -0.063 0.000 1.149 404 V CA 0.980 63.263 62.300 -0.027 0.000 1.162 404 V CB -0.644 31.212 31.823 0.055 0.000 0.756 404 V HN 0.372 nan 8.190 nan 0.000 0.523 405 L N 0.021 121.148 121.223 -0.159 0.000 2.209 405 L HA 0.214 4.529 4.340 -0.041 0.000 0.207 405 L C 2.361 178.991 176.870 -0.401 0.000 1.094 405 L CA 1.482 56.126 54.840 -0.328 0.000 0.790 405 L CB -0.577 41.196 42.059 -0.477 0.000 0.932 405 L HN 0.346 nan 8.230 nan 0.000 0.447 406 K N -1.374 118.876 120.400 -0.250 0.000 2.358 406 K HA 0.478 4.774 4.320 -0.041 0.000 0.200 406 K C 0.486 177.047 176.600 -0.065 0.000 1.030 406 K CA 0.290 56.483 56.287 -0.156 0.000 1.097 406 K CB 1.022 33.455 32.500 -0.112 0.000 0.862 406 K HN 0.282 nan 8.250 nan 0.000 0.534 407 G N 1.166 109.936 108.800 -0.050 0.000 2.341 407 G HA2 0.170 4.106 3.960 -0.041 0.000 0.299 407 G HA3 0.170 4.106 3.960 -0.041 0.000 0.299 407 G C -1.921 172.977 174.900 -0.003 0.000 1.274 407 G CA -0.780 44.312 45.100 -0.014 0.000 0.853 407 G HN 0.111 nan 8.290 nan 0.000 0.493 408 E N -1.407 118.797 120.200 0.006 0.000 2.449 408 E HA 0.657 4.983 4.350 -0.041 0.000 0.278 408 E C -1.615 174.986 176.600 0.001 0.000 0.992 408 E CA -1.011 55.395 56.400 0.010 0.000 0.807 408 E CB 2.308 32.026 29.700 0.030 0.000 1.350 408 E HN 0.598 nan 8.360 nan 0.000 0.462 409 L N 1.975 123.197 121.223 -0.001 0.000 2.371 409 L HA 0.294 4.610 4.340 -0.041 0.000 0.272 409 L C 0.072 176.942 176.870 -0.000 0.000 1.124 409 L CA 0.181 55.016 54.840 -0.009 0.000 0.816 409 L CB 1.339 43.388 42.059 -0.017 0.000 1.129 409 L HN 0.769 nan 8.230 nan 0.000 0.448 410 S N 3.468 119.164 115.700 -0.006 0.000 2.608 410 S HA 0.441 4.887 4.470 -0.041 0.000 0.261 410 S C 1.310 175.910 174.600 -0.001 0.000 1.314 410 S CA -0.142 58.057 58.200 -0.001 0.000 0.992 410 S CB 0.643 63.840 63.200 -0.005 0.000 0.935 410 S HN 0.939 nan 8.310 nan 0.000 0.564 411 A N 1.600 124.421 122.820 0.002 0.000 1.859 411 A HA -0.170 4.126 4.320 -0.041 0.000 0.217 411 A C 1.818 179.400 177.584 -0.003 0.000 1.198 411 A CA 1.794 53.832 52.037 0.002 0.000 0.629 411 A CB -1.373 17.629 19.000 0.003 0.000 0.830 411 A HN 0.996 nan 8.150 nan 0.000 0.446 412 D N -0.738 119.658 120.400 -0.006 0.000 2.378 412 D HA 0.210 4.826 4.640 -0.041 0.000 0.227 412 D C 0.780 177.070 176.300 -0.017 0.000 1.012 412 D CA 0.898 54.892 54.000 -0.011 0.000 0.905 412 D CB -0.598 40.195 40.800 -0.011 0.000 0.895 412 D HN 1.071 nan 8.370 nan 0.000 0.532 413 A N 0.475 123.285 122.820 -0.017 0.000 2.783 413 A HA -0.278 4.018 4.320 -0.041 0.000 0.292 413 A C 0.969 178.531 177.584 -0.037 0.000 1.495 413 A CA 1.264 53.284 52.037 -0.028 0.000 0.787 413 A CB -2.494 16.488 19.000 -0.030 0.000 1.017 413 A HN 0.422 nan 8.150 nan 0.000 0.516 414 K N -0.393 119.989 120.400 -0.030 0.000 2.438 414 K HA 0.301 4.597 4.320 -0.041 0.000 0.205 414 K C 0.263 176.844 176.600 -0.032 0.000 1.033 414 K CA 0.726 56.993 56.287 -0.033 0.000 1.089 414 K CB 0.508 32.992 32.500 -0.026 0.000 0.857 414 K HN 1.102 nan 8.250 nan 0.000 0.522 415 S N -1.481 114.201 115.700 -0.030 0.000 2.615 415 S HA 0.479 4.925 4.470 -0.041 0.000 0.268 415 S C -1.015 173.571 174.600 -0.023 0.000 1.146 415 S CA -1.116 57.068 58.200 -0.025 0.000 0.818 415 S CB 1.307 64.497 63.200 -0.017 0.000 1.111 415 S HN 0.046 nan 8.310 nan 0.000 0.465 416 c N 1.437 120.024 118.600 -0.020 0.000 2.707 416 c HA 0.821 5.366 4.570 -0.041 0.000 0.313 416 c C 1.976 176.060 174.090 -0.010 0.000 1.209 416 c CA 0.029 56.347 56.329 -0.017 0.000 1.635 416 c CB 1.680 44.177 42.510 -0.020 0.000 2.206 416 c HN 1.136 nan 8.230 nan 0.000 0.485 417 S N 0.692 116.389 115.700 -0.005 0.000 2.458 417 S HA 0.194 4.640 4.470 -0.041 0.000 0.223 417 S C 0.808 175.405 174.600 -0.004 0.000 1.019 417 S CA 0.641 58.840 58.200 -0.000 0.000 0.937 417 S CB -0.088 63.117 63.200 0.009 0.000 0.788 417 S HN 1.039 nan 8.310 nan 0.000 0.511 418 G N 1.567 110.360 108.800 -0.011 0.000 2.890 418 G HA2 0.528 4.464 3.960 -0.041 0.000 0.189 418 G HA3 0.528 4.464 3.960 -0.041 0.000 0.189 418 G C -0.634 174.256 174.900 -0.017 0.000 1.342 418 G CA -0.756 44.334 45.100 -0.017 0.000 1.026 418 G HN 0.560 nan 8.290 nan 0.000 0.579 419 E N -1.171 119.017 120.200 -0.020 0.000 2.374 419 E HA 0.415 4.740 4.350 -0.041 0.000 0.260 419 E C -0.976 175.615 176.600 -0.016 0.000 1.101 419 E CA -0.598 55.793 56.400 -0.016 0.000 0.907 419 E CB 1.517 31.208 29.700 -0.015 0.000 1.014 419 E HN 0.079 nan 8.360 nan 0.000 0.427 420 V N 3.098 123.005 119.914 -0.011 0.000 2.435 420 V HA 0.250 4.346 4.120 -0.041 0.000 0.290 420 V C -0.049 176.049 176.094 0.006 0.000 1.030 420 V CA -0.879 61.419 62.300 -0.003 0.000 0.881 420 V CB 1.270 33.086 31.823 -0.011 0.000 0.983 420 V HN 0.611 nan 8.190 nan 0.000 0.445 421 I N 3.353 123.942 120.570 0.033 0.000 2.437 421 I HA 0.483 4.628 4.170 -0.041 0.000 0.298 421 I C 0.371 176.535 176.117 0.079 0.000 0.984 421 I CA -0.116 61.205 61.300 0.035 0.000 1.214 421 I CB 1.758 39.770 38.000 0.020 0.000 1.365 421 I HN 0.548 nan 8.210 nan 0.000 0.469 422 T N 5.155 119.735 114.554 0.043 0.000 2.807 422 T HA 0.548 4.873 4.350 -0.041 0.000 0.279 422 T C -0.200 174.528 174.700 0.046 0.000 0.993 422 T CA -0.578 61.554 62.100 0.054 0.000 0.970 422 T CB 1.955 70.829 68.868 0.010 0.000 0.950 422 T HN 0.428 nan 8.240 nan 0.000 0.441 423 V N 1.557 121.529 119.914 0.096 0.000 2.384 423 V HA 0.584 4.680 4.120 -0.041 0.000 0.287 423 V C -0.074 176.037 176.094 0.028 0.000 1.020 423 V CA -1.200 61.126 62.300 0.044 0.000 0.850 423 V CB 0.606 32.485 31.823 0.094 0.000 0.987 423 V HN 0.780 nan 8.190 nan 0.000 0.436 424 N N 2.904 121.598 118.700 -0.011 0.000 2.317 424 N HA 0.184 4.900 4.740 -0.041 0.000 0.245 424 N C 1.620 177.125 175.510 -0.008 0.000 1.294 424 N CA 0.297 53.340 53.050 -0.013 0.000 0.924 424 N CB 0.491 38.962 38.487 -0.028 0.000 1.186 424 N HN 0.921 nan 8.380 nan 0.000 0.495 425 S N -0.317 115.378 115.700 -0.009 0.000 2.419 425 S HA -0.217 4.228 4.470 -0.041 0.000 0.235 425 S C 1.000 175.595 174.600 -0.008 0.000 1.019 425 S CA 1.507 59.703 58.200 -0.006 0.000 0.982 425 S CB -0.454 62.741 63.200 -0.008 0.000 0.789 425 S HN 0.778 nan 8.310 nan 0.000 0.490 426 D N 0.354 120.745 120.400 -0.015 0.000 2.319 426 D HA 0.251 4.867 4.640 -0.041 0.000 0.230 426 D C 1.359 177.643 176.300 -0.027 0.000 1.094 426 D CA 0.500 54.489 54.000 -0.018 0.000 0.856 426 D CB -0.680 40.107 40.800 -0.020 0.000 0.915 426 D HN 0.604 nan 8.370 nan 0.000 0.517 427 G N 0.355 109.137 108.800 -0.030 0.000 2.184 427 G HA2 -0.294 3.642 3.960 -0.041 0.000 0.264 427 G HA3 -0.294 3.642 3.960 -0.041 0.000 0.264 427 G C 0.530 175.370 174.900 -0.100 0.000 0.975 427 G CA 0.803 45.872 45.100 -0.051 0.000 0.642 427 G HN 0.801 nan 8.290 nan 0.000 0.536 428 T N -1.375 113.123 114.554 -0.093 0.000 2.862 428 T HA 0.775 5.101 4.350 -0.041 0.000 0.276 428 T C 0.114 174.731 174.700 -0.139 0.000 0.974 428 T CA -0.625 61.396 62.100 -0.132 0.000 0.966 428 T CB 2.238 71.043 68.868 -0.106 0.000 1.072 428 T HN 0.653 nan 8.240 nan 0.000 0.538 429 I N 1.544 122.012 120.570 -0.171 0.000 2.534 429 I HA 0.286 4.432 4.170 -0.041 0.000 0.288 429 I C -0.648 175.380 176.117 -0.148 0.000 1.077 429 I CA -1.105 60.105 61.300 -0.149 0.000 1.051 429 I CB 2.120 40.014 38.000 -0.176 0.000 1.234 429 I HN 0.635 nan 8.210 nan 0.000 0.425 430 N N 7.810 126.445 118.700 -0.110 0.000 2.555 430 N HA 0.315 5.031 4.740 -0.041 0.000 0.244 430 N C -0.240 175.208 175.510 -0.103 0.000 1.114 430 N CA -0.247 52.739 53.050 -0.107 0.000 0.963 430 N CB 0.810 39.253 38.487 -0.075 0.000 1.276 430 N HN 0.460 nan 8.380 nan 0.000 0.510 431 L N 1.505 122.646 121.223 -0.137 0.000 2.516 431 L HA -0.019 4.296 4.340 -0.041 0.000 0.288 431 L C 0.996 177.820 176.870 -0.077 0.000 1.246 431 L CA 0.468 55.240 54.840 -0.115 0.000 0.844 431 L CB 0.126 42.091 42.059 -0.156 0.000 1.106 431 L HN 0.443 nan 8.230 nan 0.000 0.509 432 N N 2.971 121.640 118.700 -0.051 0.000 2.751 432 N HA 0.350 5.066 4.740 -0.041 0.000 0.234 432 N C -1.391 174.113 175.510 -0.011 0.000 1.403 432 N CA -0.213 52.821 53.050 -0.028 0.000 0.747 432 N CB 0.408 38.881 38.487 -0.023 0.000 1.326 432 N HN 0.447 nan 8.380 nan 0.000 0.532 433 I N 1.041 121.609 120.570 -0.002 0.000 2.410 433 I HA 0.453 4.598 4.170 -0.041 0.000 0.286 433 I C 1.319 177.463 176.117 0.045 0.000 1.009 433 I CA -1.016 60.296 61.300 0.021 0.000 1.111 433 I CB 1.844 39.853 38.000 0.016 0.000 1.262 433 I HN 0.274 nan 8.210 nan 0.000 0.443 434 G N 4.065 112.900 108.800 0.059 0.000 2.750 434 G HA2 0.383 4.318 3.960 -0.041 0.000 0.250 434 G HA3 0.383 4.318 3.960 -0.041 0.000 0.250 434 G C 0.262 175.231 174.900 0.115 0.000 1.230 434 G CA -0.334 44.811 45.100 0.076 0.000 0.883 434 G HN 0.798 nan 8.290 nan 0.000 0.573 435 A N -0.783 122.122 122.820 0.141 0.000 2.540 435 A HA 0.387 4.682 4.320 -0.041 0.000 0.239 435 A C 0.050 177.862 177.584 0.380 0.000 1.061 435 A CA 0.344 52.529 52.037 0.248 0.000 0.758 435 A CB -0.583 18.563 19.000 0.242 0.000 0.991 435 A HN 1.246 nan 8.150 nan 0.000 0.502 436 W N 0.279 121.596 121.300 0.028 0.000 5.361 436 W HA -0.131 4.510 4.660 -0.032 0.000 0.385 436 W C 0.018 176.566 176.519 0.048 0.000 1.458 436 W CA 1.261 58.627 57.345 0.036 0.000 0.922 436 W CB -1.446 28.024 29.460 0.018 0.000 2.606 436 W HN 0.916 nan 8.180 nan 0.000 1.450 437 D N -0.987 119.526 120.400 0.189 0.000 2.592 437 D HA 0.888 5.503 4.640 -0.041 0.000 0.263 437 D C -0.434 175.964 176.300 0.164 0.000 1.132 437 D CA -0.040 54.082 54.000 0.203 0.000 0.996 437 D CB 1.933 42.843 40.800 0.183 0.000 1.442 437 D HN 0.023 nan 8.370 nan 0.000 0.486 438 A N 0.004 122.944 122.820 0.202 0.000 2.602 438 A HA 0.758 5.053 4.320 -0.041 0.000 0.290 438 A C -1.454 176.131 177.584 0.001 0.000 1.114 438 A CA -0.600 51.492 52.037 0.091 0.000 0.683 438 A CB 1.452 20.524 19.000 0.121 0.000 1.281 438 A HN 0.557 nan 8.150 nan 0.000 0.416 439 M N -0.367 119.187 119.600 -0.077 0.000 2.550 439 M HA 0.948 5.404 4.480 -0.041 0.000 0.292 439 M C -0.797 175.379 176.300 -0.207 0.000 1.221 439 M CA -0.370 54.856 55.300 -0.123 0.000 0.873 439 M CB 2.084 34.631 32.600 -0.088 0.000 1.727 439 M HN 2.136 nan 8.290 nan 0.000 0.459 440 A N 3.325 126.020 122.820 -0.210 0.000 2.491 440 A HA 0.799 5.094 4.320 -0.041 0.000 0.293 440 A C -1.243 176.282 177.584 -0.098 0.000 1.047 440 A CA -0.639 51.218 52.037 -0.301 0.000 0.735 440 A CB 0.850 19.553 19.000 -0.495 0.000 1.281 440 A HN 1.545 nan 8.150 nan 0.000 0.398 441 I N -0.024 120.549 120.570 0.005 0.000 2.934 441 I HA 0.983 5.129 4.170 -0.041 0.000 0.306 441 I C -0.629 175.584 176.117 0.160 0.000 1.110 441 I CA -1.016 60.290 61.300 0.009 0.000 1.019 441 I CB 2.471 40.375 38.000 -0.160 0.000 1.227 441 I HN 0.941 nan 8.210 nan 0.000 0.434 442 H N 1.065 120.169 119.070 0.057 0.000 3.008 442 H HA 0.413 4.944 4.556 -0.042 0.000 0.354 442 H C -0.282 175.081 175.328 0.060 0.000 1.252 442 H CA -0.945 55.093 56.048 -0.016 0.000 1.117 442 H CB 1.192 30.899 29.762 -0.093 0.000 1.857 442 H HN 0.667 nan 8.280 nan 0.000 0.547 443 K N 0.518 121.058 120.400 0.232 0.000 2.360 443 K HA -0.113 4.183 4.320 -0.041 0.000 0.201 443 K C -0.214 176.533 176.600 0.245 0.000 1.046 443 K CA 1.853 58.288 56.287 0.246 0.000 0.940 443 K CB -0.327 32.251 32.500 0.130 0.000 0.748 443 K HN 0.613 nan 8.250 nan 0.000 0.465 444 N N 0.322 119.267 118.700 0.408 0.000 2.279 444 N HA 0.154 4.869 4.740 -0.041 0.000 0.226 444 N C -0.460 175.136 175.510 0.143 0.000 1.126 444 N CA -0.090 53.123 53.050 0.271 0.000 0.846 444 N CB 1.079 39.720 38.487 0.256 0.000 1.050 444 N HN 0.284 nan 8.380 nan 0.000 0.502 445 A N 0.681 123.470 122.820 -0.051 0.000 2.992 445 A HA 0.182 4.477 4.320 -0.041 0.000 0.263 445 A C -0.146 177.413 177.584 -0.042 0.000 0.928 445 A CA -0.401 51.554 52.037 -0.137 0.000 1.061 445 A CB 0.178 18.922 19.000 -0.427 0.000 1.173 445 A HN 0.057 nan 8.150 nan 0.000 0.482 446 K N 0.635 120.990 120.400 -0.074 0.000 2.123 446 K HA 0.696 4.992 4.320 -0.041 0.000 0.259 446 K C -0.442 176.032 176.600 -0.209 0.000 0.960 446 K CA -0.561 55.552 56.287 -0.291 0.000 0.872 446 K CB 0.930 33.228 32.500 -0.337 0.000 1.079 446 K HN 0.458 nan 8.250 nan 0.000 0.440 447 L N 3.635 124.710 121.223 -0.247 0.000 2.466 447 L HA 0.118 4.433 4.340 -0.041 0.000 0.257 447 L C 0.558 177.352 176.870 -0.127 0.000 1.189 447 L CA -0.239 54.510 54.840 -0.153 0.000 0.813 447 L CB 0.405 42.383 42.059 -0.136 0.000 1.118 447 L HN 1.048 nan 8.230 nan 0.000 0.471 448 N N 0.000 118.649 118.700 -0.086 0.000 1.763 448 N HA 0.000 4.716 4.740 -0.041 0.000 0.220 448 N CA 0.000 53.011 53.050 -0.066 0.000 0.885 448 N CB 0.000 38.450 38.487 -0.063 0.000 1.341 448 N HN 0.000 nan 8.380 nan 0.000 0.667