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 2zdx_1_B DATA FIRST_RESID 20 DATA SEQUENCE VPREVEHFSR YSPSPLSMKQ LLDFGSENAC ERTSFAFLRQ ELPVRLANIL DATA SEQUENCE KEIDILPTQL VXTSSVQLVK SWYIQSLMDL VEFHEKSPDD QKALSDFVDT DATA SEQUENCE LIKVRNRHHN VVPTMAQGIX EYKDACTVDP VTNQNLQYFL DRFYMNRIST DATA SEQUENCE RMLMNQHILI FSDXQTGNPS HIGSIDPNCD VVAVVQDAFE CSRMLCDQYY DATA SEQUENCE LSSPELKLTQ VNGKFPDQPI HIVYVPSHLH HMLFELFKNA MRATVEHQEN DATA SEQUENCE QPSLTPIEVI VVLGKEDLTI KISDRGGGVP LRIIDRLFSY XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXYGLPISRL YAKYFQGDLN LYSLSGYGTD AIIYLKALSS DATA SEQUENCE ESIEKLPVFN KSAFKHXXXX XXXXDWC 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 20 V HA 0.000 nan 4.120 nan 0.000 0.244 20 V C 0.000 176.113 176.094 0.031 0.000 1.182 20 V CA 0.000 62.314 62.300 0.023 0.000 1.235 20 V CB 0.000 31.835 31.823 0.019 0.000 1.184 21 P HA 0.165 nan 4.420 nan 0.000 0.270 21 P C 0.507 177.831 177.300 0.041 0.000 1.221 21 P CA -0.529 62.597 63.100 0.043 0.000 0.788 21 P CB 0.484 32.220 31.700 0.061 0.000 0.904 22 R N 1.024 121.536 120.500 0.021 0.000 2.400 22 R HA -0.074 4.266 4.340 0.001 0.000 0.207 22 R C 0.879 177.187 176.300 0.013 0.000 1.192 22 R CA 1.129 57.229 56.100 0.000 0.000 1.181 22 R CB -0.682 29.599 30.300 -0.032 0.000 0.947 22 R HN 0.353 nan 8.270 nan 0.000 0.479 23 E N -1.289 118.958 120.200 0.077 0.000 2.134 23 E HA -0.033 4.317 4.350 0.001 0.000 0.194 23 E C 1.626 178.375 176.600 0.248 0.000 0.937 23 E CA 0.826 57.332 56.400 0.176 0.000 0.874 23 E CB -0.897 28.948 29.700 0.242 0.000 0.853 23 E HN 0.152 nan 8.360 nan 0.000 0.471 24 V N 1.819 121.850 119.914 0.196 0.000 2.568 24 V HA -0.251 3.869 4.120 0.001 0.000 0.253 24 V C 2.143 178.316 176.094 0.132 0.000 1.072 24 V CA 2.323 64.733 62.300 0.182 0.000 1.084 24 V CB -0.072 31.816 31.823 0.107 0.000 0.676 24 V HN 0.172 nan 8.190 nan 0.000 0.469 25 E N -0.900 119.348 120.200 0.080 0.000 2.112 25 E HA -0.202 4.149 4.350 0.001 0.000 0.190 25 E C 2.079 178.682 176.600 0.005 0.000 0.979 25 E CA 1.254 57.677 56.400 0.039 0.000 0.814 25 E CB -0.264 29.447 29.700 0.018 0.000 0.762 25 E HN 0.864 nan 8.360 nan 0.000 0.460 26 H N -0.645 118.333 119.070 -0.153 0.000 2.293 26 H HA -0.125 4.432 4.556 0.001 0.000 0.300 26 H C 1.283 176.428 175.328 -0.306 0.000 1.082 26 H CA 2.143 57.995 56.048 -0.326 0.000 1.308 26 H CB -0.406 29.023 29.762 -0.555 0.000 1.375 26 H HN 0.205 nan 8.280 nan 0.000 0.495 27 F N -0.022 119.870 119.950 -0.098 0.000 2.558 27 F HA 0.018 4.545 4.527 0.001 0.000 0.298 27 F C 2.702 178.500 175.800 -0.003 0.000 1.119 27 F CA 0.828 58.802 58.000 -0.044 0.000 1.451 27 F CB -0.378 38.632 39.000 0.017 0.000 1.091 27 F HN 0.106 nan 8.300 nan 0.000 0.563 28 S N -0.135 115.631 115.700 0.110 0.000 2.399 28 S HA -0.207 4.263 4.470 0.001 0.000 0.231 28 S C 2.089 176.692 174.600 0.004 0.000 1.022 28 S CA 0.933 59.187 58.200 0.090 0.000 0.983 28 S CB -0.235 63.025 63.200 0.100 0.000 0.803 28 S HN 0.192 nan 8.310 nan 0.000 0.480 29 R N 0.171 120.566 120.500 -0.175 0.000 2.127 29 R HA 0.019 4.359 4.340 0.001 0.000 0.238 29 R C -0.031 176.059 176.300 -0.349 0.000 1.134 29 R CA 1.026 56.929 56.100 -0.330 0.000 0.975 29 R CB -0.371 29.587 30.300 -0.569 0.000 0.865 29 R HN 0.462 nan 8.270 nan 0.000 0.447 30 Y N -0.614 119.672 120.300 -0.024 0.000 2.335 30 Y HA 0.257 4.808 4.550 0.001 0.000 0.323 30 Y C 0.701 176.620 175.900 0.031 0.000 1.224 30 Y CA -0.840 57.262 58.100 0.003 0.000 1.241 30 Y CB 1.304 39.768 38.460 0.008 0.000 1.235 30 Y HN -0.084 nan 8.280 nan 0.000 0.492 31 S N 1.550 117.374 115.700 0.208 0.000 2.549 31 S HA 0.562 5.032 4.470 0.001 0.000 0.297 31 S C -2.921 171.750 174.600 0.118 0.000 1.115 31 S CA -1.935 56.346 58.200 0.135 0.000 1.059 31 S CB 1.327 64.588 63.200 0.103 0.000 1.046 31 S HN 0.294 nan 8.310 nan 0.000 0.506 32 P HA 0.149 nan 4.420 nan 0.000 0.265 32 P C -0.812 176.542 177.300 0.089 0.000 1.187 32 P CA 0.001 63.137 63.100 0.060 0.000 0.766 32 P CB 0.273 31.998 31.700 0.042 0.000 0.820 33 S N 4.586 120.354 115.700 0.113 0.000 2.474 33 S HA 0.332 4.802 4.470 0.001 0.000 0.320 33 S C -2.268 172.458 174.600 0.210 0.000 1.067 33 S CA -1.212 57.096 58.200 0.181 0.000 1.127 33 S CB 0.247 63.616 63.200 0.281 0.000 0.971 33 S HN 0.378 nan 8.310 nan 0.000 0.472 34 P HA 0.188 nan 4.420 nan 0.000 0.268 34 P C -0.792 176.592 177.300 0.140 0.000 1.204 34 P CA -0.522 62.653 63.100 0.126 0.000 0.768 34 P CB 0.517 32.266 31.700 0.083 0.000 0.842 35 L N 2.598 123.913 121.223 0.153 0.000 2.375 35 L HA 0.405 4.745 4.340 0.001 0.000 0.268 35 L C 0.992 177.951 176.870 0.148 0.000 1.058 35 L CA -0.119 54.809 54.840 0.146 0.000 0.803 35 L CB 1.091 43.253 42.059 0.173 0.000 1.212 35 L HN 0.492 nan 8.230 nan 0.000 0.451 36 S N 1.258 117.030 115.700 0.121 0.000 2.651 36 S HA 0.409 4.879 4.470 0.001 0.000 0.291 36 S C 0.963 175.596 174.600 0.054 0.000 1.141 36 S CA -0.710 57.548 58.200 0.095 0.000 1.027 36 S CB 1.010 64.241 63.200 0.051 0.000 1.043 36 S HN 0.593 nan 8.310 nan 0.000 0.530 37 M N 0.861 120.417 119.600 -0.074 0.000 2.346 37 M HA -0.113 4.367 4.480 0.001 0.000 0.263 37 M C 2.109 178.364 176.300 -0.075 0.000 1.064 37 M CA 1.531 56.725 55.300 -0.176 0.000 1.083 37 M CB -0.566 31.790 32.600 -0.407 0.000 1.399 37 M HN 0.931 nan 8.290 nan 0.000 0.435 38 K N 0.665 121.041 120.400 -0.040 0.000 2.001 38 K HA -0.168 4.152 4.320 0.001 0.000 0.208 38 K C 1.808 178.408 176.600 0.001 0.000 1.048 38 K CA 1.489 57.763 56.287 -0.022 0.000 0.932 38 K CB -0.067 32.422 32.500 -0.018 0.000 0.715 38 K HN 0.322 nan 8.250 nan 0.000 0.437 39 Q N 0.219 120.036 119.800 0.028 0.000 2.061 39 Q HA -0.186 4.155 4.340 0.001 0.000 0.204 39 Q C 2.122 178.241 176.000 0.198 0.000 0.984 39 Q CA 1.418 57.261 55.803 0.067 0.000 0.846 39 Q CB -0.230 28.573 28.738 0.110 0.000 0.902 39 Q HN 0.203 nan 8.270 nan 0.000 0.421 40 L N 0.481 121.820 121.223 0.194 0.000 1.971 40 L HA -0.219 4.121 4.340 0.001 0.000 0.215 40 L C 2.209 179.170 176.870 0.151 0.000 1.072 40 L CA 1.566 56.530 54.840 0.207 0.000 0.758 40 L CB -1.092 41.035 42.059 0.113 0.000 0.889 40 L HN 0.268 nan 8.230 nan 0.000 0.433 41 L N -0.632 120.623 121.223 0.054 0.000 2.127 41 L HA -0.234 4.106 4.340 0.001 0.000 0.211 41 L C 2.001 178.884 176.870 0.022 0.000 1.089 41 L CA 1.745 56.593 54.840 0.014 0.000 0.757 41 L CB -0.746 41.298 42.059 -0.024 0.000 0.899 41 L HN 0.332 nan 8.230 nan 0.000 0.434 42 D N -1.886 118.524 120.400 0.018 0.000 2.240 42 D HA -0.065 4.576 4.640 0.001 0.000 0.206 42 D C 1.928 178.209 176.300 -0.032 0.000 0.963 42 D CA 0.712 54.688 54.000 -0.040 0.000 0.863 42 D CB -0.103 40.629 40.800 -0.113 0.000 0.973 42 D HN 0.290 nan 8.370 nan 0.000 0.501 43 F N 0.454 120.417 119.950 0.022 0.000 2.664 43 F HA 0.015 4.542 4.527 0.001 0.000 0.297 43 F C 1.927 177.802 175.800 0.124 0.000 1.164 43 F CA 0.653 58.700 58.000 0.079 0.000 1.472 43 F CB 0.434 39.493 39.000 0.099 0.000 1.108 43 F HN 0.026 nan 8.300 nan 0.000 0.596 44 G N -1.603 107.302 108.800 0.175 0.000 3.738 44 G HA2 0.070 4.030 3.960 0.001 0.000 0.241 44 G HA3 0.070 4.030 3.960 0.001 0.000 0.241 44 G C -0.109 174.781 174.900 -0.016 0.000 1.068 44 G CA 0.246 45.367 45.100 0.036 0.000 0.899 44 G HN 0.202 nan 8.290 nan 0.000 0.519 45 S N 0.154 115.856 115.700 0.003 0.000 2.586 45 S HA 0.408 4.879 4.470 0.001 0.000 0.274 45 S C 0.510 175.101 174.600 -0.016 0.000 1.281 45 S CA 0.305 58.493 58.200 -0.019 0.000 1.035 45 S CB 1.314 64.499 63.200 -0.025 0.000 0.962 45 S HN 0.411 nan 8.310 nan 0.000 0.512 46 E N 1.125 121.313 120.200 -0.020 0.000 2.403 46 E HA -0.283 4.067 4.350 0.001 0.000 0.241 46 E C -0.107 176.494 176.600 0.002 0.000 1.201 46 E CA 0.602 56.994 56.400 -0.014 0.000 0.721 46 E CB -1.734 27.955 29.700 -0.019 0.000 1.245 46 E HN 0.836 nan 8.360 nan 0.000 0.392 47 N N -1.512 117.193 118.700 0.009 0.000 2.708 47 N HA -0.237 4.503 4.740 0.001 0.000 0.255 47 N C -0.554 175.013 175.510 0.095 0.000 1.046 47 N CA 1.028 54.106 53.050 0.047 0.000 0.715 47 N CB -0.989 37.521 38.487 0.039 0.000 0.895 47 N HN 0.533 nan 8.380 nan 0.000 0.545 48 A N 1.694 124.581 122.820 0.113 0.000 2.770 48 A HA 0.311 4.632 4.320 0.001 0.000 0.292 48 A C 1.624 179.343 177.584 0.226 0.000 1.604 48 A CA 0.221 52.331 52.037 0.121 0.000 1.271 48 A CB -1.244 17.805 19.000 0.081 0.000 1.075 48 A HN 1.060 nan 8.150 nan 0.000 0.573 49 C N 2.551 121.939 119.300 0.146 0.000 2.133 49 C HA -0.047 4.413 4.460 0.001 0.000 0.391 49 C C 1.412 176.417 174.990 0.026 0.000 1.507 49 C CA 0.398 59.487 59.018 0.118 0.000 1.498 49 C CB -1.006 26.763 27.740 0.048 0.000 2.583 49 C HN 0.962 nan 8.230 nan 0.000 0.570 50 E N 2.069 122.127 120.200 -0.236 0.000 2.393 50 E HA -0.222 4.129 4.350 0.001 0.000 0.201 50 E C 1.980 178.427 176.600 -0.255 0.000 1.025 50 E CA 1.287 57.170 56.400 -0.862 0.000 0.856 50 E CB -0.237 28.738 29.700 -1.208 0.000 0.771 50 E HN 0.850 nan 8.360 nan 0.000 0.526 51 R N 0.627 121.076 120.500 -0.086 0.000 2.082 51 R HA -0.110 4.231 4.340 0.001 0.000 0.234 51 R C 2.404 178.792 176.300 0.148 0.000 1.136 51 R CA 2.235 58.357 56.100 0.037 0.000 0.935 51 R CB -0.599 29.714 30.300 0.023 0.000 0.842 51 R HN 0.235 nan 8.270 nan 0.000 0.430 52 T N 0.141 114.780 114.554 0.143 0.000 2.652 52 T HA -0.216 4.134 4.350 0.001 0.000 0.267 52 T C 1.919 176.842 174.700 0.371 0.000 1.039 52 T CA 1.878 64.119 62.100 0.234 0.000 1.153 52 T CB -0.427 68.564 68.868 0.205 0.000 0.863 52 T HN 0.281 nan 8.240 nan 0.000 0.428 53 S N 0.532 116.467 115.700 0.392 0.000 2.370 53 S HA -0.135 4.335 4.470 0.001 0.000 0.226 53 S C 1.805 176.595 174.600 0.317 0.000 1.033 53 S CA 1.252 59.675 58.200 0.372 0.000 1.011 53 S CB -0.657 62.754 63.200 0.353 0.000 0.852 53 S HN 0.442 nan 8.310 nan 0.000 0.457 54 F N 2.486 122.493 119.950 0.095 0.000 2.095 54 F HA -0.054 4.473 4.527 0.001 0.000 0.298 54 F C 2.317 177.936 175.800 -0.302 0.000 1.104 54 F CA 1.494 59.361 58.000 -0.223 0.000 1.232 54 F CB -1.086 37.710 39.000 -0.339 0.000 0.987 54 F HN 0.276 nan 8.300 nan 0.000 0.475 55 A N -0.266 122.457 122.820 -0.161 0.000 1.898 55 A HA -0.194 4.126 4.320 0.001 0.000 0.216 55 A C 2.148 179.625 177.584 -0.178 0.000 1.181 55 A CA 1.556 53.444 52.037 -0.248 0.000 0.620 55 A CB -1.600 17.404 19.000 0.007 0.000 0.819 55 A HN 0.549 nan 8.150 nan 0.000 0.442 56 F N 0.189 120.062 119.950 -0.127 0.000 2.325 56 F HA 0.062 4.589 4.527 0.001 0.000 0.299 56 F C 1.673 177.371 175.800 -0.170 0.000 1.090 56 F CA 1.059 58.995 58.000 -0.106 0.000 1.392 56 F CB -0.050 38.927 39.000 -0.039 0.000 1.053 56 F HN 0.103 nan 8.300 nan 0.000 0.521 57 L N 0.450 121.485 121.223 -0.314 0.000 2.307 57 L HA -0.008 4.332 4.340 0.001 0.000 0.211 57 L C 2.629 179.315 176.870 -0.307 0.000 1.099 57 L CA 0.767 55.404 54.840 -0.338 0.000 0.816 57 L CB -0.602 41.422 42.059 -0.058 0.000 0.952 57 L HN 0.124 nan 8.230 nan 0.000 0.455 58 R N -0.138 120.095 120.500 -0.445 0.000 2.189 58 R HA -0.128 4.212 4.340 0.001 0.000 0.218 58 R C 1.955 178.057 176.300 -0.330 0.000 1.074 58 R CA 0.886 56.702 56.100 -0.474 0.000 0.991 58 R CB -0.069 29.618 30.300 -1.022 0.000 0.883 58 R HN 0.325 nan 8.270 nan 0.000 0.457 59 Q N 1.054 120.638 119.800 -0.361 0.000 2.036 59 Q HA -0.112 4.228 4.340 0.001 0.000 0.195 59 Q C 1.729 177.531 176.000 -0.331 0.000 0.971 59 Q CA 1.693 57.356 55.803 -0.234 0.000 0.826 59 Q CB -0.020 28.587 28.738 -0.218 0.000 0.896 59 Q HN 0.321 nan 8.270 nan 0.000 0.449 60 E N 0.684 120.588 120.200 -0.493 0.000 2.038 60 E HA -0.135 4.215 4.350 0.001 0.000 0.195 60 E C 2.221 178.618 176.600 -0.338 0.000 1.000 60 E CA 1.350 57.450 56.400 -0.501 0.000 0.803 60 E CB -0.491 28.670 29.700 -0.898 0.000 0.750 60 E HN 0.309 nan 8.360 nan 0.000 0.448 61 L N 0.332 121.360 121.223 -0.325 0.000 2.042 61 L HA -0.141 4.200 4.340 0.001 0.000 0.210 61 L C -0.585 176.141 176.870 -0.240 0.000 1.076 61 L CA 1.566 56.258 54.840 -0.247 0.000 0.749 61 L CB -1.587 40.341 42.059 -0.218 0.000 0.893 61 L HN 0.243 nan 8.230 nan 0.000 0.432 62 P HA -0.119 nan 4.420 nan 0.000 0.216 62 P C 1.962 179.105 177.300 -0.261 0.000 1.153 62 P CA 1.092 63.959 63.100 -0.389 0.000 0.848 62 P CB 0.042 31.250 31.700 -0.820 0.000 0.787 63 V N 0.055 119.853 119.914 -0.194 0.000 2.407 63 V HA -0.231 3.889 4.120 0.001 0.000 0.248 63 V C 2.482 178.562 176.094 -0.023 0.000 1.055 63 V CA 1.774 64.081 62.300 0.011 0.000 1.049 63 V CB -0.993 30.858 31.823 0.047 0.000 0.662 63 V HN 0.091 nan 8.190 nan 0.000 0.455 64 R N -0.364 120.074 120.500 -0.103 0.000 2.075 64 R HA -0.036 4.305 4.340 0.001 0.000 0.232 64 R C 2.319 178.515 176.300 -0.173 0.000 1.126 64 R CA 1.259 57.287 56.100 -0.120 0.000 0.963 64 R CB -0.419 29.791 30.300 -0.150 0.000 0.858 64 R HN 0.404 nan 8.270 nan 0.000 0.435 65 L N 0.329 121.420 121.223 -0.220 0.000 2.027 65 L HA -0.136 4.204 4.340 0.001 0.000 0.206 65 L C 2.754 179.535 176.870 -0.148 0.000 1.074 65 L CA 1.202 55.860 54.840 -0.303 0.000 0.745 65 L CB -0.648 41.253 42.059 -0.263 0.000 0.898 65 L HN 0.231 nan 8.230 nan 0.000 0.433 66 A N 0.178 122.971 122.820 -0.044 0.000 1.892 66 A HA -0.263 4.058 4.320 0.001 0.000 0.218 66 A C 2.094 179.689 177.584 0.018 0.000 1.188 66 A CA 2.146 54.213 52.037 0.051 0.000 0.631 66 A CB -0.818 18.290 19.000 0.180 0.000 0.822 66 A HN 0.496 nan 8.150 nan 0.000 0.447 67 N N -0.783 117.927 118.700 0.016 0.000 2.043 67 N HA -0.167 4.573 4.740 0.001 0.000 0.193 67 N C 1.617 177.098 175.510 -0.048 0.000 1.037 67 N CA 1.798 54.868 53.050 0.034 0.000 0.851 67 N CB -0.226 38.296 38.487 0.057 0.000 1.027 67 N HN 0.450 nan 8.380 nan 0.000 0.422 68 I N 1.292 121.816 120.570 -0.076 0.000 2.928 68 I HA -0.040 4.130 4.170 0.001 0.000 0.266 68 I C 1.882 178.006 176.117 0.013 0.000 1.234 68 I CA 0.561 61.833 61.300 -0.046 0.000 1.483 68 I CB -0.015 37.931 38.000 -0.090 0.000 1.097 68 I HN 0.096 nan 8.210 nan 0.000 0.455 69 L N -0.262 120.948 121.223 -0.023 0.000 2.156 69 L HA -0.108 4.232 4.340 0.001 0.000 0.208 69 L C 2.401 179.209 176.870 -0.104 0.000 1.095 69 L CA 0.822 55.673 54.840 0.017 0.000 0.770 69 L CB -0.535 41.549 42.059 0.042 0.000 0.914 69 L HN 0.052 nan 8.230 nan 0.000 0.439 70 K N 0.053 120.299 120.400 -0.256 0.000 2.097 70 K HA -0.127 4.193 4.320 0.001 0.000 0.205 70 K C 1.882 178.044 176.600 -0.730 0.000 1.050 70 K CA 0.986 56.973 56.287 -0.499 0.000 0.938 70 K CB -0.131 31.965 32.500 -0.674 0.000 0.718 70 K HN 0.378 nan 8.250 nan 0.000 0.442 71 E N 0.798 120.570 120.200 -0.714 0.000 2.070 71 E HA -0.176 4.174 4.350 0.001 0.000 0.197 71 E C 2.096 178.625 176.600 -0.118 0.000 1.004 71 E CA 1.048 57.263 56.400 -0.308 0.000 0.805 71 E CB -0.249 29.485 29.700 0.057 0.000 0.744 71 E HN 0.308 nan 8.360 nan 0.000 0.451 72 I N 1.553 122.087 120.570 -0.060 0.000 2.567 72 I HA -0.217 3.954 4.170 0.001 0.000 0.257 72 I C 0.960 176.967 176.117 -0.183 0.000 1.184 72 I CA 0.881 62.099 61.300 -0.137 0.000 1.451 72 I CB -0.143 37.842 38.000 -0.025 0.000 1.089 72 I HN -0.086 nan 8.210 nan 0.000 0.441 73 D N 0.245 120.557 120.400 -0.148 0.000 2.336 73 D HA 0.168 4.808 4.640 0.001 0.000 0.228 73 D C 1.564 177.819 176.300 -0.074 0.000 1.120 73 D CA 0.526 54.460 54.000 -0.110 0.000 0.839 73 D CB 0.331 41.078 40.800 -0.088 0.000 0.932 73 D HN 0.384 nan 8.370 nan 0.000 0.509 74 I N -0.418 120.106 120.570 -0.075 0.000 4.187 74 I HA -0.003 4.167 4.170 0.001 0.000 0.326 74 I C 0.471 176.554 176.117 -0.057 0.000 1.302 74 I CA -0.236 61.069 61.300 0.008 0.000 1.196 74 I CB 0.648 38.731 38.000 0.139 0.000 1.095 74 I HN -0.104 nan 8.210 nan 0.000 0.411 75 L N 2.754 123.868 121.223 -0.182 0.000 2.529 75 L HA 0.036 4.376 4.340 0.001 0.000 0.287 75 L C -1.799 174.989 176.870 -0.136 0.000 1.241 75 L CA -0.639 54.055 54.840 -0.243 0.000 0.857 75 L CB -0.915 40.900 42.059 -0.407 0.000 1.113 75 L HN -0.142 nan 8.230 nan 0.000 0.504 76 P HA 0.023 nan 4.420 nan 0.000 0.269 76 P C 1.044 178.307 177.300 -0.062 0.000 1.211 76 P CA 0.025 63.089 63.100 -0.060 0.000 0.781 76 P CB 0.351 32.025 31.700 -0.043 0.000 0.877 77 T N 0.449 114.978 114.554 -0.042 0.000 2.527 77 T HA -0.329 4.021 4.350 0.001 0.000 0.258 77 T C 1.624 176.295 174.700 -0.049 0.000 1.175 77 T CA 2.252 64.328 62.100 -0.040 0.000 1.168 77 T CB -0.806 68.044 68.868 -0.028 0.000 0.860 77 T HN 0.602 nan 8.240 nan 0.000 0.429 78 Q N 0.009 119.784 119.800 -0.041 0.000 2.123 78 Q HA -0.040 4.300 4.340 0.001 0.000 0.199 78 Q C 2.335 178.305 176.000 -0.051 0.000 0.966 78 Q CA 0.873 56.653 55.803 -0.038 0.000 0.845 78 Q CB -0.268 28.458 28.738 -0.021 0.000 0.907 78 Q HN 0.417 nan 8.270 nan 0.000 0.439 79 L N 0.470 121.657 121.223 -0.061 0.000 1.989 79 L HA -0.058 4.282 4.340 0.001 0.000 0.211 79 L C 1.375 178.166 176.870 -0.132 0.000 1.071 79 L CA 1.578 56.363 54.840 -0.091 0.000 0.749 79 L CB -0.887 41.101 42.059 -0.119 0.000 0.890 79 L HN 0.185 nan 8.230 nan 0.000 0.431 83 S N 0.252 115.915 115.700 -0.062 0.000 2.595 83 S HA -0.006 4.464 4.470 0.001 0.000 0.235 83 S C 1.237 175.779 174.600 -0.097 0.000 0.974 83 S CA 1.712 59.874 58.200 -0.063 0.000 0.942 83 S CB -0.293 62.887 63.200 -0.033 0.000 0.766 83 S HN 0.557 nan 8.310 nan 0.000 0.536 84 S N 0.144 115.770 115.700 -0.124 0.000 3.049 84 S HA 0.164 4.635 4.470 0.001 0.000 0.182 84 S C 1.733 176.178 174.600 -0.258 0.000 0.725 84 S CA 0.451 58.555 58.200 -0.160 0.000 0.811 84 S CB -0.758 62.370 63.200 -0.120 0.000 0.801 84 S HN 0.310 nan 8.310 nan 0.000 0.627 85 V N 4.178 123.946 119.914 -0.243 0.000 2.380 85 V HA -0.312 3.809 4.120 0.001 0.000 0.251 85 V C 2.755 178.671 176.094 -0.297 0.000 1.063 85 V CA 2.395 64.523 62.300 -0.285 0.000 1.055 85 V CB -1.584 30.087 31.823 -0.253 0.000 0.657 85 V HN 0.676 nan 8.190 nan 0.000 0.455 86 Q N 0.164 119.818 119.800 -0.244 0.000 2.182 86 Q HA -0.287 4.053 4.340 0.001 0.000 0.213 86 Q C 1.936 177.742 176.000 -0.324 0.000 1.000 86 Q CA 2.635 58.304 55.803 -0.223 0.000 0.889 86 Q CB -0.633 28.004 28.738 -0.168 0.000 0.932 86 Q HN 0.512 nan 8.270 nan 0.000 0.415 87 L N -0.518 120.412 121.223 -0.487 0.000 2.298 87 L HA 0.109 4.449 4.340 0.001 0.000 0.209 87 L C 2.123 178.178 176.870 -1.359 0.000 1.084 87 L CA 0.630 54.961 54.840 -0.848 0.000 0.816 87 L CB 0.072 41.620 42.059 -0.852 0.000 0.967 87 L HN 0.191 nan 8.230 nan 0.000 0.460 88 V N -0.286 119.032 119.914 -0.993 0.000 2.343 88 V HA -0.329 3.792 4.120 0.001 0.000 0.247 88 V C 2.567 178.322 176.094 -0.566 0.000 1.051 88 V CA 1.915 63.741 62.300 -0.790 0.000 1.036 88 V CB -0.586 30.954 31.823 -0.472 0.000 0.654 88 V HN 0.420 nan 8.190 nan 0.000 0.451 89 K N 0.676 120.860 120.400 -0.359 0.000 2.032 89 K HA -0.214 4.106 4.320 0.001 0.000 0.209 89 K C 2.458 179.009 176.600 -0.082 0.000 1.048 89 K CA 1.910 58.114 56.287 -0.137 0.000 0.927 89 K CB -0.274 32.154 32.500 -0.120 0.000 0.712 89 K HN 0.663 nan 8.250 nan 0.000 0.441 90 S N -0.123 115.462 115.700 -0.191 0.000 2.348 90 S HA -0.177 4.293 4.470 0.001 0.000 0.221 90 S C 1.817 176.497 174.600 0.134 0.000 1.033 90 S CA 1.081 59.247 58.200 -0.058 0.000 1.010 90 S CB -0.884 62.242 63.200 -0.124 0.000 0.891 90 S HN 0.379 nan 8.310 nan 0.000 0.442 91 W N 1.067 122.373 121.300 0.009 0.000 2.318 91 W HA -0.032 4.629 4.660 0.001 0.000 0.313 91 W C 2.402 179.066 176.519 0.242 0.000 1.221 91 W CA 0.347 57.743 57.345 0.086 0.000 1.266 91 W CB -1.688 27.771 29.460 -0.000 0.000 1.150 91 W HN 0.316 nan 8.180 nan 0.000 0.496 92 Y N -0.153 120.311 120.300 0.273 0.000 2.200 92 Y HA -0.145 4.406 4.550 0.001 0.000 0.290 92 Y C 2.495 178.489 175.900 0.157 0.000 1.137 92 Y CA 0.573 58.781 58.100 0.181 0.000 1.163 92 Y CB -1.332 37.169 38.460 0.067 0.000 0.988 92 Y HN -0.068 nan 8.280 nan 0.000 0.518 93 I N -0.582 120.161 120.570 0.288 0.000 2.286 93 I HA -0.300 3.871 4.170 0.001 0.000 0.245 93 I C 2.302 178.528 176.117 0.182 0.000 1.104 93 I CA 1.122 62.536 61.300 0.191 0.000 1.397 93 I CB -0.501 37.577 38.000 0.131 0.000 1.072 93 I HN 0.245 nan 8.210 nan 0.000 0.417 94 Q N 0.527 120.450 119.800 0.205 0.000 2.002 94 Q HA -0.184 4.157 4.340 0.001 0.000 0.204 94 Q C 2.494 178.602 176.000 0.181 0.000 0.988 94 Q CA 2.036 57.949 55.803 0.183 0.000 0.843 94 Q CB -0.185 28.675 28.738 0.204 0.000 0.908 94 Q HN 0.391 nan 8.270 nan 0.000 0.420 95 S N 1.252 117.097 115.700 0.241 0.000 2.365 95 S HA -0.182 4.289 4.470 0.001 0.000 0.225 95 S C 1.891 176.567 174.600 0.127 0.000 1.039 95 S CA 1.124 59.434 58.200 0.184 0.000 1.033 95 S CB -0.396 62.993 63.200 0.314 0.000 0.887 95 S HN 0.322 nan 8.310 nan 0.000 0.447 96 L N 0.845 122.151 121.223 0.138 0.000 2.017 96 L HA -0.140 4.200 4.340 0.001 0.000 0.208 96 L C 2.254 179.168 176.870 0.073 0.000 1.073 96 L CA 1.308 56.184 54.840 0.060 0.000 0.745 96 L CB -0.267 41.831 42.059 0.066 0.000 0.894 96 L HN 0.301 nan 8.230 nan 0.000 0.432 97 M N -0.763 118.906 119.600 0.115 0.000 2.132 97 M HA -0.190 4.290 4.480 0.001 0.000 0.263 97 M C 1.909 178.290 176.300 0.135 0.000 1.065 97 M CA 1.428 56.801 55.300 0.122 0.000 1.122 97 M CB -1.430 31.239 32.600 0.115 0.000 1.365 97 M HN 0.247 nan 8.290 nan 0.000 0.411 98 D N 0.780 121.265 120.400 0.141 0.000 2.133 98 D HA -0.145 4.496 4.640 0.001 0.000 0.195 98 D C 2.213 178.692 176.300 0.298 0.000 0.997 98 D CA 1.248 55.356 54.000 0.180 0.000 0.840 98 D CB -0.304 40.583 40.800 0.145 0.000 0.947 98 D HN 0.352 nan 8.370 nan 0.000 0.452 99 L N 0.318 121.679 121.223 0.231 0.000 2.291 99 L HA -0.077 4.263 4.340 0.001 0.000 0.214 99 L C 2.431 179.517 176.870 0.360 0.000 1.120 99 L CA 0.077 55.091 54.840 0.290 0.000 0.799 99 L CB -0.022 42.081 42.059 0.073 0.000 0.925 99 L HN -0.084 nan 8.230 nan 0.000 0.446 100 V N -0.170 119.889 119.914 0.242 0.000 2.287 100 V HA -0.261 3.859 4.120 0.001 0.000 0.248 100 V C 2.478 178.759 176.094 0.311 0.000 1.053 100 V CA 1.704 64.147 62.300 0.238 0.000 1.027 100 V CB -0.557 31.357 31.823 0.153 0.000 0.646 100 V HN 0.470 nan 8.190 nan 0.000 0.447 101 E N 0.313 120.636 120.200 0.204 0.000 2.113 101 E HA -0.284 4.066 4.350 0.001 0.000 0.210 101 E C 1.890 178.519 176.600 0.048 0.000 1.040 101 E CA 1.798 58.219 56.400 0.034 0.000 0.847 101 E CB -0.734 28.853 29.700 -0.188 0.000 0.755 101 E HN 0.674 nan 8.360 nan 0.000 0.459 102 F N 0.422 120.465 119.950 0.154 0.000 2.724 102 F HA -0.044 4.483 4.527 0.001 0.000 0.297 102 F C 1.998 177.790 175.800 -0.013 0.000 1.200 102 F CA 0.626 58.704 58.000 0.130 0.000 1.468 102 F CB -0.518 38.559 39.000 0.129 0.000 1.116 102 F HN 0.104 nan 8.300 nan 0.000 0.599 103 H N -0.058 119.085 119.070 0.123 0.000 2.384 103 H HA -0.074 4.482 4.556 0.001 0.000 0.300 103 H C 2.201 177.573 175.328 0.073 0.000 1.057 103 H CA 1.565 57.654 56.048 0.068 0.000 1.370 103 H CB -0.038 29.777 29.762 0.089 0.000 1.417 103 H HN 0.412 nan 8.280 nan 0.000 0.527 104 E N 0.889 121.196 120.200 0.179 0.000 2.347 104 E HA -0.050 4.300 4.350 0.001 0.000 0.196 104 E C 0.077 176.720 176.600 0.073 0.000 1.008 104 E CA 0.523 56.983 56.400 0.101 0.000 0.852 104 E CB 0.179 29.915 29.700 0.060 0.000 0.783 104 E HN 0.251 nan 8.360 nan 0.000 0.505 105 K N 1.581 122.035 120.400 0.089 0.000 2.098 105 K HA 0.222 4.542 4.320 0.001 0.000 0.261 105 K C -0.201 176.483 176.600 0.139 0.000 0.987 105 K CA -0.308 56.034 56.287 0.092 0.000 0.916 105 K CB 1.613 34.172 32.500 0.098 0.000 1.039 105 K HN 0.091 nan 8.250 nan 0.000 0.455 106 S N 0.811 116.566 115.700 0.091 0.000 2.617 106 S HA 0.273 4.743 4.470 0.001 0.000 0.283 106 S C -1.755 172.888 174.600 0.070 0.000 1.189 106 S CA -1.320 56.935 58.200 0.091 0.000 1.036 106 S CB 1.298 64.523 63.200 0.042 0.000 1.014 106 S HN 0.427 nan 8.310 nan 0.000 0.522 107 P HA -0.069 nan 4.420 nan 0.000 0.225 107 P C 0.310 177.521 177.300 -0.148 0.000 1.148 107 P CA 1.019 64.108 63.100 -0.019 0.000 0.779 107 P CB 0.015 31.793 31.700 0.130 0.000 0.780 108 D N -0.454 119.902 120.400 -0.072 0.000 2.289 108 D HA -0.062 4.579 4.640 0.001 0.000 0.207 108 D C 0.506 176.757 176.300 -0.081 0.000 0.966 108 D CA 0.595 54.555 54.000 -0.066 0.000 0.868 108 D CB -0.296 40.487 40.800 -0.028 0.000 0.943 108 D HN 0.162 nan 8.370 nan 0.000 0.514 109 D N 1.473 121.819 120.400 -0.090 0.000 2.357 109 D HA -0.041 4.599 4.640 0.001 0.000 0.265 109 D C 1.155 177.387 176.300 -0.113 0.000 1.334 109 D CA 0.156 54.109 54.000 -0.079 0.000 0.984 109 D CB 0.937 41.703 40.800 -0.057 0.000 1.077 109 D HN -0.161 nan 8.370 nan 0.000 0.514 110 Q N 2.647 122.399 119.800 -0.081 0.000 2.096 110 Q HA -0.203 4.137 4.340 0.001 0.000 0.204 110 Q C 1.587 177.561 176.000 -0.043 0.000 0.982 110 Q CA 1.459 57.219 55.803 -0.072 0.000 0.850 110 Q CB -0.049 28.665 28.738 -0.039 0.000 0.901 110 Q HN 0.284 nan 8.270 nan 0.000 0.422 111 K N 0.114 120.500 120.400 -0.023 0.000 2.218 111 K HA -0.132 4.188 4.320 0.001 0.000 0.205 111 K C 1.544 178.163 176.600 0.032 0.000 1.046 111 K CA 1.552 57.841 56.287 0.005 0.000 0.933 111 K CB -0.457 32.043 32.500 0.001 0.000 0.728 111 K HN 0.219 nan 8.250 nan 0.000 0.454 112 A N -0.143 122.678 122.820 0.003 0.000 1.878 112 A HA 0.034 4.354 4.320 0.001 0.000 0.213 112 A C 1.921 179.564 177.584 0.099 0.000 1.192 112 A CA 0.984 53.073 52.037 0.086 0.000 0.619 112 A CB -0.491 18.512 19.000 0.004 0.000 0.837 112 A HN 0.224 nan 8.150 nan 0.000 0.446 113 L N 1.220 122.342 121.223 -0.169 0.000 2.013 113 L HA -0.211 4.129 4.340 0.001 0.000 0.212 113 L C 2.945 179.860 176.870 0.074 0.000 1.073 113 L CA 2.513 57.251 54.840 -0.169 0.000 0.753 113 L CB -0.997 40.928 42.059 -0.224 0.000 0.890 113 L HN 0.549 nan 8.230 nan 0.000 0.432 114 S N -1.609 114.128 115.700 0.063 0.000 2.419 114 S HA -0.167 4.303 4.470 0.001 0.000 0.233 114 S C 1.582 176.262 174.600 0.134 0.000 1.016 114 S CA 1.271 59.525 58.200 0.090 0.000 0.974 114 S CB -0.438 62.797 63.200 0.059 0.000 0.786 114 S HN 0.408 nan 8.310 nan 0.000 0.492 115 D N 0.335 120.861 120.400 0.210 0.000 2.213 115 D HA 0.183 4.823 4.640 0.001 0.000 0.205 115 D C 1.336 177.849 176.300 0.355 0.000 0.961 115 D CA 0.192 54.371 54.000 0.298 0.000 0.853 115 D CB -0.405 40.614 40.800 0.365 0.000 0.967 115 D HN 0.362 nan 8.370 nan 0.000 0.496 116 F N 1.325 121.320 119.950 0.075 0.000 2.134 116 F HA -0.196 4.331 4.527 0.001 0.000 0.299 116 F C 2.086 177.773 175.800 -0.189 0.000 1.097 116 F CA 0.836 58.603 58.000 -0.388 0.000 1.264 116 F CB -0.393 38.395 39.000 -0.353 0.000 1.001 116 F HN -0.208 nan 8.300 nan 0.000 0.479 117 V N 0.289 120.218 119.914 0.024 0.000 2.233 117 V HA -0.333 3.787 4.120 0.001 0.000 0.247 117 V C 2.281 178.333 176.094 -0.071 0.000 1.050 117 V CA 2.371 64.672 62.300 0.002 0.000 1.010 117 V CB -0.681 31.211 31.823 0.114 0.000 0.637 117 V HN 0.285 nan 8.190 nan 0.000 0.444 118 D N 0.271 120.666 120.400 -0.009 0.000 2.117 118 D HA -0.142 4.499 4.640 0.001 0.000 0.198 118 D C 2.325 178.592 176.300 -0.056 0.000 0.982 118 D CA 2.158 56.149 54.000 -0.016 0.000 0.828 118 D CB -0.267 40.551 40.800 0.029 0.000 0.967 118 D HN 0.640 nan 8.370 nan 0.000 0.464 119 T N -0.360 114.173 114.554 -0.037 0.000 2.849 119 T HA -0.098 4.252 4.350 0.001 0.000 0.270 119 T C 2.232 176.792 174.700 -0.234 0.000 1.066 119 T CA 0.573 62.639 62.100 -0.056 0.000 1.130 119 T CB -0.408 68.524 68.868 0.107 0.000 0.864 119 T HN 0.124 nan 8.240 nan 0.000 0.481 120 L N -0.299 120.702 121.223 -0.369 0.000 2.270 120 L HA 0.253 4.593 4.340 0.001 0.000 0.210 120 L C 2.502 179.217 176.870 -0.259 0.000 1.104 120 L CA 0.661 55.255 54.840 -0.410 0.000 0.804 120 L CB -0.308 41.426 42.059 -0.543 0.000 0.937 120 L HN 0.285 nan 8.230 nan 0.000 0.450 121 I N -0.291 120.169 120.570 -0.183 0.000 2.500 121 I HA -0.235 3.936 4.170 0.001 0.000 0.252 121 I C 2.554 178.576 176.117 -0.159 0.000 1.142 121 I CA 0.932 62.145 61.300 -0.145 0.000 1.451 121 I CB -0.149 37.798 38.000 -0.088 0.000 1.093 121 I HN 0.210 nan 8.210 nan 0.000 0.430 122 K N 1.419 121.732 120.400 -0.145 0.000 2.007 122 K HA -0.139 4.181 4.320 0.001 0.000 0.206 122 K C 2.199 178.674 176.600 -0.208 0.000 1.047 122 K CA 1.808 58.011 56.287 -0.139 0.000 0.937 122 K CB -0.070 32.377 32.500 -0.087 0.000 0.718 122 K HN 0.234 nan 8.250 nan 0.000 0.438 123 V N 0.123 119.884 119.914 -0.255 0.000 2.282 123 V HA -0.281 3.839 4.120 0.001 0.000 0.249 123 V C 2.311 178.082 176.094 -0.538 0.000 1.057 123 V CA 1.532 63.578 62.300 -0.422 0.000 1.032 123 V CB -0.870 30.690 31.823 -0.438 0.000 0.645 123 V HN 0.275 nan 8.190 nan 0.000 0.447 124 R N 1.062 121.334 120.500 -0.379 0.000 2.113 124 R HA -0.164 4.177 4.340 0.001 0.000 0.231 124 R C 2.303 178.410 176.300 -0.322 0.000 1.129 124 R CA 2.085 57.986 56.100 -0.330 0.000 0.915 124 R CB -1.324 28.793 30.300 -0.306 0.000 0.837 124 R HN 0.612 nan 8.270 nan 0.000 0.430 125 N N 0.731 119.255 118.700 -0.292 0.000 2.272 125 N HA -0.181 4.559 4.740 0.001 0.000 0.185 125 N C 1.788 177.178 175.510 -0.200 0.000 1.014 125 N CA 0.809 53.728 53.050 -0.219 0.000 0.870 125 N CB -0.337 38.056 38.487 -0.156 0.000 0.975 125 N HN 0.304 nan 8.380 nan 0.000 0.433 126 R N 0.319 120.669 120.500 -0.251 0.000 2.092 126 R HA -0.047 4.293 4.340 0.001 0.000 0.231 126 R C 1.291 177.404 176.300 -0.313 0.000 1.119 126 R CA 1.282 57.176 56.100 -0.345 0.000 0.970 126 R CB -0.110 30.036 30.300 -0.257 0.000 0.864 126 R HN 0.482 nan 8.270 nan 0.000 0.440 127 H N -2.112 116.826 119.070 -0.219 0.000 2.553 127 H HA 0.010 4.566 4.556 0.001 0.000 0.265 127 H C 1.164 176.522 175.328 0.050 0.000 0.964 127 H CA -0.200 55.816 56.048 -0.054 0.000 1.156 127 H CB 0.377 30.189 29.762 0.084 0.000 1.411 127 H HN 0.259 nan 8.280 nan 0.000 0.558 128 H N 0.918 119.990 119.070 0.005 0.000 2.543 128 H HA -0.036 4.520 4.556 0.001 0.000 0.286 128 H C 0.901 176.236 175.328 0.012 0.000 1.037 128 H CA 0.826 56.881 56.048 0.012 0.000 1.250 128 H CB -0.060 29.689 29.762 -0.021 0.000 1.373 128 H HN 0.448 nan 8.280 nan 0.000 0.580 129 N N -1.039 117.694 118.700 0.055 0.000 2.230 129 N HA 0.020 4.761 4.740 0.001 0.000 0.202 129 N C 1.434 177.122 175.510 0.297 0.000 1.119 129 N CA -0.116 52.981 53.050 0.079 0.000 0.851 129 N CB 1.020 39.481 38.487 -0.044 0.000 0.990 129 N HN -0.031 nan 8.380 nan 0.000 0.497 130 V N 0.298 120.408 119.914 0.326 0.000 2.220 130 V HA -0.235 3.885 4.120 0.001 0.000 0.246 130 V C 2.192 178.517 176.094 0.385 0.000 1.049 130 V CA 1.569 64.127 62.300 0.430 0.000 1.003 130 V CB -0.417 31.585 31.823 0.298 0.000 0.634 130 V HN 0.131 nan 8.190 nan 0.000 0.444 131 V N 0.506 120.631 119.914 0.351 0.000 2.324 131 V HA -0.196 3.924 4.120 0.001 0.000 0.250 131 V C 0.188 176.464 176.094 0.302 0.000 1.060 131 V CA 2.625 65.163 62.300 0.396 0.000 1.042 131 V CB -2.010 29.968 31.823 0.258 0.000 0.650 131 V HN 0.535 nan 8.190 nan 0.000 0.450 132 P HA -0.108 nan 4.420 nan 0.000 0.213 132 P C 1.876 179.268 177.300 0.153 0.000 1.170 132 P CA 1.839 65.029 63.100 0.150 0.000 0.893 132 P CB -0.339 31.433 31.700 0.120 0.000 0.784 133 T N -0.055 114.605 114.554 0.177 0.000 2.607 133 T HA -0.248 4.102 4.350 0.001 0.000 0.267 133 T C 1.781 176.508 174.700 0.045 0.000 1.049 133 T CA 2.083 64.247 62.100 0.106 0.000 1.162 133 T CB -0.947 67.987 68.868 0.109 0.000 0.863 133 T HN 0.027 nan 8.240 nan 0.000 0.424 134 M N 1.952 121.587 119.600 0.058 0.000 2.144 134 M HA 0.000 4.480 4.480 0.001 0.000 0.260 134 M C 2.109 178.426 176.300 0.028 0.000 1.067 134 M CA 1.459 56.723 55.300 -0.060 0.000 1.095 134 M CB -0.756 31.738 32.600 -0.177 0.000 1.365 134 M HN 0.230 nan 8.290 nan 0.000 0.406 135 A N -1.221 121.702 122.820 0.172 0.000 2.208 135 A HA -0.078 4.242 4.320 0.001 0.000 0.209 135 A C 2.000 179.632 177.584 0.081 0.000 1.161 135 A CA 1.081 53.262 52.037 0.240 0.000 0.782 135 A CB -0.734 18.504 19.000 0.397 0.000 0.816 135 A HN 0.721 nan 8.150 nan 0.000 0.477 136 Q N -0.126 119.693 119.800 0.032 0.000 1.990 136 Q HA -0.096 4.244 4.340 0.001 0.000 0.200 136 Q C 2.088 178.060 176.000 -0.047 0.000 0.980 136 Q CA 1.793 57.587 55.803 -0.015 0.000 0.832 136 Q CB -0.605 28.127 28.738 -0.011 0.000 0.897 136 Q HN 0.502 nan 8.270 nan 0.000 0.427 137 G N 1.566 110.332 108.800 -0.056 0.000 2.469 137 G HA2 -0.193 3.767 3.960 0.001 0.000 0.219 137 G HA3 -0.193 3.767 3.960 0.001 0.000 0.219 137 G C 0.920 175.770 174.900 -0.083 0.000 1.150 137 G CA 0.785 45.840 45.100 -0.075 0.000 0.763 137 G HN 0.280 nan 8.290 nan 0.000 0.561 141 Y N 0.336 120.626 120.300 -0.017 0.000 2.705 141 Y HA 0.290 4.840 4.550 0.001 0.000 0.332 141 Y C 0.147 176.030 175.900 -0.028 0.000 1.221 141 Y CA -0.699 57.394 58.100 -0.011 0.000 1.059 141 Y CB 1.857 40.314 38.460 -0.006 0.000 1.298 141 Y HN 0.104 nan 8.280 nan 0.000 0.459 142 K N 0.038 120.682 120.400 0.407 0.000 2.118 142 K HA 0.000 4.321 4.320 0.001 0.000 0.204 142 K C 0.582 177.232 176.600 0.084 0.000 1.049 142 K CA 0.857 57.245 56.287 0.168 0.000 1.016 142 K CB -0.374 32.241 32.500 0.192 0.000 1.204 142 K HN 0.574 nan 8.250 nan 0.000 0.456 143 D N 0.304 120.743 120.400 0.065 0.000 2.125 143 D HA 0.058 4.698 4.640 0.001 0.000 0.266 143 D C -0.174 176.119 176.300 -0.012 0.000 1.124 143 D CA 0.610 54.615 54.000 0.008 0.000 0.913 143 D CB -0.466 40.336 40.800 0.002 0.000 0.964 143 D HN 0.308 nan 8.370 nan 0.000 0.370 144 A N -0.599 122.198 122.820 -0.039 0.000 2.322 144 A HA 0.256 4.577 4.320 0.001 0.000 0.269 144 A C 1.425 178.902 177.584 -0.179 0.000 1.094 144 A CA -0.095 51.893 52.037 -0.082 0.000 0.807 144 A CB 0.428 19.381 19.000 -0.078 0.000 1.047 144 A HN 0.640 nan 8.150 nan 0.000 0.487 145 C N 0.851 119.997 119.300 -0.257 0.000 2.479 145 C HA 0.184 4.644 4.460 0.001 0.000 0.292 145 C C 1.262 175.732 174.990 -0.866 0.000 1.497 145 C CA 1.448 60.108 59.018 -0.597 0.000 1.714 145 C CB -2.012 25.521 27.740 -0.345 0.000 1.610 145 C HN 0.821 nan 8.230 nan 0.000 0.589 146 T N 0.036 114.321 114.554 -0.448 0.000 2.879 146 T HA 0.586 4.937 4.350 0.001 0.000 0.290 146 T C -1.187 173.431 174.700 -0.137 0.000 0.993 146 T CA -0.367 61.553 62.100 -0.300 0.000 0.975 146 T CB 1.065 69.834 68.868 -0.165 0.000 0.981 146 T HN -0.043 nan 8.240 nan 0.000 0.439 147 V N 6.590 126.482 119.914 -0.036 0.000 2.531 147 V HA 0.474 4.595 4.120 0.001 0.000 0.301 147 V C -0.100 176.029 176.094 0.059 0.000 1.034 147 V CA -1.002 61.325 62.300 0.045 0.000 0.865 147 V CB 1.916 33.827 31.823 0.148 0.000 0.995 147 V HN 0.989 nan 8.190 nan 0.000 0.424 148 D N 4.693 125.119 120.400 0.043 0.000 2.432 148 D HA 0.371 5.012 4.640 0.001 0.000 0.258 148 D C -2.188 174.143 176.300 0.053 0.000 1.146 148 D CA -1.735 52.289 54.000 0.040 0.000 1.015 148 D CB 2.009 42.823 40.800 0.023 0.000 1.107 148 D HN 0.168 nan 8.370 nan 0.000 0.529 149 P HA -0.125 nan 4.420 nan 0.000 0.215 149 P C 1.713 179.046 177.300 0.055 0.000 1.157 149 P CA 0.777 63.910 63.100 0.055 0.000 0.868 149 P CB 0.169 31.896 31.700 0.046 0.000 0.788 150 V N -0.780 119.158 119.914 0.040 0.000 2.379 150 V HA -0.189 3.931 4.120 0.001 0.000 0.245 150 V C 2.312 178.430 176.094 0.040 0.000 1.044 150 V CA 2.370 64.689 62.300 0.032 0.000 1.036 150 V CB -1.817 30.014 31.823 0.014 0.000 0.664 150 V HN 0.173 nan 8.190 nan 0.000 0.453 151 T N 0.284 114.863 114.554 0.041 0.000 2.746 151 T HA -0.190 4.160 4.350 0.001 0.000 0.267 151 T C 1.874 176.618 174.700 0.073 0.000 1.039 151 T CA 1.934 64.062 62.100 0.047 0.000 1.142 151 T CB -0.389 68.502 68.868 0.038 0.000 0.866 151 T HN 0.482 nan 8.240 nan 0.000 0.444 152 N N 1.217 119.967 118.700 0.084 0.000 2.142 152 N HA -0.118 4.623 4.740 0.001 0.000 0.186 152 N C 2.035 177.621 175.510 0.128 0.000 1.023 152 N CA 1.368 54.483 53.050 0.109 0.000 0.852 152 N CB -0.233 38.321 38.487 0.111 0.000 0.998 152 N HN 0.623 nan 8.380 nan 0.000 0.424 153 Q N -0.206 119.664 119.800 0.116 0.000 2.135 153 Q HA -0.176 4.164 4.340 0.001 0.000 0.204 153 Q C 1.494 177.602 176.000 0.180 0.000 0.981 153 Q CA 1.810 57.696 55.803 0.138 0.000 0.856 153 Q CB -0.533 28.267 28.738 0.103 0.000 0.902 153 Q HN 0.393 nan 8.270 nan 0.000 0.425 154 N N 0.239 119.030 118.700 0.153 0.000 2.223 154 N HA -0.057 4.683 4.740 0.001 0.000 0.185 154 N C 1.707 177.375 175.510 0.264 0.000 1.016 154 N CA 1.187 54.356 53.050 0.198 0.000 0.863 154 N CB -0.007 38.553 38.487 0.122 0.000 0.983 154 N HN 0.227 nan 8.380 nan 0.000 0.429 155 L N 0.169 121.503 121.223 0.185 0.000 2.027 155 L HA -0.195 4.145 4.340 0.001 0.000 0.206 155 L C 2.542 179.509 176.870 0.162 0.000 1.074 155 L CA 1.126 56.066 54.840 0.167 0.000 0.745 155 L CB -0.571 41.556 42.059 0.114 0.000 0.898 155 L HN 0.247 nan 8.230 nan 0.000 0.433 156 Q N -0.225 119.701 119.800 0.210 0.000 2.077 156 Q HA -0.297 4.043 4.340 0.001 0.000 0.206 156 Q C 2.173 178.307 176.000 0.223 0.000 0.989 156 Q CA 2.135 58.109 55.803 0.284 0.000 0.853 156 Q CB -0.551 28.367 28.738 0.298 0.000 0.907 156 Q HN 0.440 nan 8.270 nan 0.000 0.418 157 Y N 0.123 120.492 120.300 0.116 0.000 2.030 157 Y HA -0.325 4.225 4.550 0.000 0.000 0.274 157 Y C 1.960 177.877 175.900 0.027 0.000 1.153 157 Y CA 2.289 60.431 58.100 0.071 0.000 1.115 157 Y CB -0.991 37.516 38.460 0.078 0.000 0.969 157 Y HN 0.342 nan 8.280 nan 0.000 0.488 158 F N 0.276 120.199 119.950 -0.044 0.000 2.120 158 F HA -0.262 4.265 4.527 0.001 0.000 0.300 158 F C 1.917 177.555 175.800 -0.271 0.000 1.095 158 F CA 1.930 59.822 58.000 -0.180 0.000 1.249 158 F CB -0.660 38.292 39.000 -0.078 0.000 0.995 158 F HN 0.123 nan 8.300 nan 0.000 0.480 159 L N -0.188 120.726 121.223 -0.516 0.000 2.109 159 L HA -0.176 4.164 4.340 0.001 0.000 0.207 159 L C 2.189 178.712 176.870 -0.578 0.000 1.086 159 L CA 1.253 55.583 54.840 -0.851 0.000 0.760 159 L CB -0.890 40.442 42.059 -1.210 0.000 0.910 159 L HN 0.075 nan 8.230 nan 0.000 0.437 160 D N 0.315 120.562 120.400 -0.256 0.000 2.158 160 D HA -0.178 4.462 4.640 0.001 0.000 0.197 160 D C 2.315 178.500 176.300 -0.192 0.000 0.995 160 D CA 1.239 55.222 54.000 -0.029 0.000 0.846 160 D CB -0.034 40.777 40.800 0.018 0.000 0.941 160 D HN 0.343 nan 8.370 nan 0.000 0.456 161 R N -0.531 119.745 120.500 -0.373 0.000 2.075 161 R HA -0.034 4.306 4.340 0.001 0.000 0.226 161 R C 2.328 178.391 176.300 -0.395 0.000 1.114 161 R CA 0.469 56.346 56.100 -0.371 0.000 0.972 161 R CB -0.534 29.501 30.300 -0.440 0.000 0.869 161 R HN 0.171 nan 8.270 nan 0.000 0.437 162 F N 0.923 120.405 119.950 -0.779 0.000 2.102 162 F HA -0.216 4.311 4.527 0.001 0.000 0.298 162 F C 1.705 177.209 175.800 -0.494 0.000 1.105 162 F CA 1.373 58.911 58.000 -0.769 0.000 1.239 162 F CB -0.183 38.080 39.000 -1.228 0.000 0.991 162 F HN -0.114 nan 8.300 nan 0.000 0.474 163 Y N -0.716 119.401 120.300 -0.305 0.000 2.220 163 Y HA -0.176 4.375 4.550 0.001 0.000 0.291 163 Y C 2.463 178.144 175.900 -0.366 0.000 1.129 163 Y CA 1.441 59.358 58.100 -0.304 0.000 1.161 163 Y CB -1.188 37.187 38.460 -0.142 0.000 0.997 163 Y HN 0.133 nan 8.280 nan 0.000 0.522 164 M N 0.812 120.310 119.600 -0.169 0.000 2.089 164 M HA -0.286 4.195 4.480 0.001 0.000 0.257 164 M C 2.008 178.133 176.300 -0.293 0.000 1.071 164 M CA 1.752 56.907 55.300 -0.242 0.000 1.096 164 M CB -0.874 31.631 32.600 -0.158 0.000 1.330 164 M HN 0.329 nan 8.290 nan 0.000 0.403 165 N N -0.382 118.137 118.700 -0.302 0.000 2.069 165 N HA -0.244 4.497 4.740 0.001 0.000 0.191 165 N C 2.066 177.378 175.510 -0.329 0.000 1.031 165 N CA 1.755 54.621 53.050 -0.306 0.000 0.852 165 N CB -0.233 38.043 38.487 -0.351 0.000 1.018 165 N HN 0.483 nan 8.380 nan 0.000 0.423 166 R N 0.797 121.060 120.500 -0.396 0.000 2.073 166 R HA -0.063 4.277 4.340 0.001 0.000 0.234 166 R C 2.470 178.647 176.300 -0.205 0.000 1.134 166 R CA 1.233 57.172 56.100 -0.269 0.000 0.952 166 R CB -0.314 29.845 30.300 -0.234 0.000 0.850 166 R HN 0.275 nan 8.270 nan 0.000 0.433 167 I N 0.930 121.322 120.570 -0.296 0.000 2.248 167 I HA -0.325 3.845 4.170 0.001 0.000 0.248 167 I C 2.617 178.460 176.117 -0.456 0.000 1.107 167 I CA 1.793 62.851 61.300 -0.404 0.000 1.373 167 I CB -0.381 37.188 38.000 -0.718 0.000 1.055 167 I HN 0.395 nan 8.210 nan 0.000 0.418 168 S N 0.191 115.626 115.700 -0.443 0.000 2.371 168 S HA -0.161 4.310 4.470 0.001 0.000 0.224 168 S C 2.153 176.710 174.600 -0.072 0.000 1.029 168 S CA 1.536 59.596 58.200 -0.234 0.000 0.978 168 S CB -0.738 62.428 63.200 -0.055 0.000 0.833 168 S HN 0.574 nan 8.310 nan 0.000 0.466 169 T N -0.021 114.468 114.554 -0.109 0.000 2.777 169 T HA 0.011 4.362 4.350 0.001 0.000 0.266 169 T C 2.033 176.713 174.700 -0.032 0.000 1.040 169 T CA 1.017 63.071 62.100 -0.076 0.000 1.141 169 T CB -0.583 68.225 68.868 -0.101 0.000 0.868 169 T HN 0.434 nan 8.240 nan 0.000 0.444 170 R N 0.124 120.616 120.500 -0.014 0.000 2.083 170 R HA -0.081 4.259 4.340 0.001 0.000 0.237 170 R C 2.539 178.879 176.300 0.066 0.000 1.137 170 R CA 1.807 57.926 56.100 0.032 0.000 0.951 170 R CB -0.453 29.892 30.300 0.074 0.000 0.851 170 R HN 0.409 nan 8.270 nan 0.000 0.434 171 M N 0.800 120.454 119.600 0.090 0.000 2.073 171 M HA -0.194 4.287 4.480 0.001 0.000 0.258 171 M C 1.833 178.221 176.300 0.147 0.000 1.070 171 M CA 1.799 57.205 55.300 0.177 0.000 1.103 171 M CB -0.398 32.372 32.600 0.284 0.000 1.321 171 M HN 0.233 nan 8.290 nan 0.000 0.405 172 L N -1.227 120.064 121.223 0.113 0.000 2.141 172 L HA -0.201 4.139 4.340 0.001 0.000 0.209 172 L C 2.495 179.409 176.870 0.073 0.000 1.094 172 L CA 1.200 56.099 54.840 0.097 0.000 0.763 172 L CB -0.619 41.473 42.059 0.054 0.000 0.908 172 L HN 0.452 nan 8.230 nan 0.000 0.437 173 M N -0.550 119.059 119.600 0.015 0.000 2.077 173 M HA -0.202 4.278 4.480 0.001 0.000 0.261 173 M C 1.951 178.273 176.300 0.038 0.000 1.070 173 M CA 1.844 57.127 55.300 -0.029 0.000 1.125 173 M CB -0.661 31.875 32.600 -0.106 0.000 1.339 173 M HN 0.304 nan 8.290 nan 0.000 0.409 174 N N -0.240 118.488 118.700 0.046 0.000 2.060 174 N HA -0.236 4.504 4.740 0.001 0.000 0.195 174 N C 1.812 177.377 175.510 0.091 0.000 1.028 174 N CA 1.230 54.317 53.050 0.062 0.000 0.861 174 N CB -0.087 38.447 38.487 0.077 0.000 1.029 174 N HN 0.324 nan 8.380 nan 0.000 0.428 175 Q N 0.242 120.111 119.800 0.116 0.000 2.096 175 Q HA -0.201 4.139 4.340 0.001 0.000 0.204 175 Q C 1.865 177.963 176.000 0.163 0.000 0.982 175 Q CA 1.529 57.404 55.803 0.119 0.000 0.850 175 Q CB -0.633 28.190 28.738 0.142 0.000 0.901 175 Q HN 0.602 nan 8.270 nan 0.000 0.422 176 H N -0.037 119.130 119.070 0.162 0.000 2.326 176 H HA -0.001 4.555 4.556 0.001 0.000 0.301 176 H C 2.064 177.565 175.328 0.289 0.000 1.081 176 H CA 1.635 57.888 56.048 0.341 0.000 1.334 176 H CB -0.007 29.877 29.762 0.203 0.000 1.385 176 H HN 0.132 nan 8.280 nan 0.000 0.504 177 I N 0.047 120.778 120.570 0.268 0.000 2.113 177 I HA -0.275 3.895 4.170 0.001 0.000 0.238 177 I C 2.152 178.312 176.117 0.073 0.000 1.070 177 I CA 1.181 62.575 61.300 0.156 0.000 1.332 177 I CB -0.349 37.692 38.000 0.068 0.000 1.044 177 I HN 0.270 nan 8.210 nan 0.000 0.402 178 L N 0.227 121.469 121.223 0.032 0.000 2.187 178 L HA -0.218 4.123 4.340 0.001 0.000 0.213 178 L C 2.216 179.031 176.870 -0.092 0.000 1.100 178 L CA 0.985 55.815 54.840 -0.017 0.000 0.765 178 L CB -0.295 41.760 42.059 -0.006 0.000 0.904 178 L HN 0.352 nan 8.230 nan 0.000 0.437 179 I N -2.029 118.425 120.570 -0.195 0.000 3.941 179 I HA -0.013 4.157 4.170 0.001 0.000 0.321 179 I C 1.276 176.963 176.117 -0.716 0.000 1.284 179 I CA 1.057 62.064 61.300 -0.488 0.000 1.226 179 I CB 0.159 37.736 38.000 -0.705 0.000 1.045 179 I HN 0.137 nan 8.210 nan 0.000 0.420 180 F N -0.343 119.566 119.950 -0.068 0.000 2.819 180 F HA 0.181 4.709 4.527 0.001 0.000 0.325 180 F C 1.419 177.209 175.800 -0.017 0.000 1.041 180 F CA -0.334 57.620 58.000 -0.076 0.000 1.184 180 F CB -0.098 38.778 39.000 -0.207 0.000 1.019 180 F HN -0.189 nan 8.300 nan 0.000 0.590 181 S N 0.560 116.349 115.700 0.149 0.000 2.513 181 S HA 0.428 4.898 4.470 0.001 0.000 0.276 181 S C -0.542 174.087 174.600 0.049 0.000 1.254 181 S CA -0.477 57.783 58.200 0.100 0.000 1.053 181 S CB 0.960 64.210 63.200 0.084 0.000 0.958 181 S HN 0.120 nan 8.310 nan 0.000 0.491 185 T N 0.992 115.537 114.554 -0.015 0.000 2.767 185 T HA 0.502 4.853 4.350 0.001 0.000 0.288 185 T C 0.776 175.456 174.700 -0.034 0.000 0.963 185 T CA -0.002 62.081 62.100 -0.028 0.000 1.019 185 T CB 1.225 70.073 68.868 -0.034 0.000 0.923 185 T HN 0.544 nan 8.240 nan 0.000 0.468 186 G N 2.348 111.127 108.800 -0.036 0.000 2.514 186 G HA2 0.107 4.067 3.960 0.001 0.000 0.245 186 G HA3 0.107 4.067 3.960 0.001 0.000 0.245 186 G C 0.354 175.204 174.900 -0.083 0.000 1.488 186 G CA -0.562 44.511 45.100 -0.046 0.000 1.063 186 G HN 0.688 nan 8.290 nan 0.000 0.557 187 N N 1.356 119.967 118.700 -0.149 0.000 2.468 187 N HA 0.051 4.791 4.740 0.001 0.000 0.265 187 N C -1.084 174.333 175.510 -0.156 0.000 1.199 187 N CA -1.179 51.726 53.050 -0.243 0.000 0.928 187 N CB 1.725 39.848 38.487 -0.605 0.000 1.059 187 N HN 0.031 nan 8.380 nan 0.000 0.467 188 P HA -0.080 nan 4.420 nan 0.000 0.220 188 P C 1.186 178.465 177.300 -0.035 0.000 1.148 188 P CA 0.783 63.846 63.100 -0.062 0.000 0.803 188 P CB 0.333 32.000 31.700 -0.055 0.000 0.782 189 S N -1.716 113.961 115.700 -0.039 0.000 2.428 189 S HA -0.050 4.421 4.470 0.001 0.000 0.230 189 S C 0.943 175.634 174.600 0.151 0.000 1.014 189 S CA 0.229 58.451 58.200 0.037 0.000 0.957 189 S CB -0.804 62.422 63.200 0.043 0.000 0.784 189 S HN 0.329 nan 8.310 nan 0.000 0.499 190 H N 0.334 119.383 119.070 -0.034 0.000 2.551 190 H HA 0.198 4.755 4.556 0.001 0.000 0.358 190 H C -0.373 174.925 175.328 -0.050 0.000 1.151 190 H CA -0.825 55.201 56.048 -0.037 0.000 1.374 190 H CB 0.581 30.322 29.762 -0.035 0.000 1.473 190 H HN 0.157 nan 8.280 nan 0.000 0.574 191 I N 3.229 123.832 120.570 0.055 0.000 2.269 191 I HA 0.081 4.251 4.170 0.001 0.000 0.293 191 I C 1.369 177.485 176.117 -0.002 0.000 1.106 191 I CA 0.531 61.829 61.300 -0.003 0.000 1.248 191 I CB -0.504 37.481 38.000 -0.025 0.000 1.444 191 I HN 1.053 nan 8.210 nan 0.000 0.497 192 G N 5.945 114.742 108.800 -0.005 0.000 2.557 192 G HA2 -0.308 3.652 3.960 0.001 0.000 0.292 192 G HA3 -0.308 3.652 3.960 0.001 0.000 0.292 192 G C 0.732 175.659 174.900 0.045 0.000 1.162 192 G CA 0.422 45.526 45.100 0.005 0.000 0.964 192 G HN 0.433 nan 8.290 nan 0.000 0.541 193 S N 0.649 116.363 115.700 0.024 0.000 2.540 193 S HA 0.444 4.915 4.470 0.001 0.000 0.218 193 S C 0.822 175.376 174.600 -0.076 0.000 0.977 193 S CA 0.121 58.329 58.200 0.012 0.000 0.918 193 S CB 0.073 63.268 63.200 -0.008 0.000 0.806 193 S HN 0.466 nan 8.310 nan 0.000 0.496 194 I N 2.003 122.510 120.570 -0.104 0.000 2.359 194 I HA 0.305 4.476 4.170 0.001 0.000 0.294 194 I C -0.567 175.363 176.117 -0.311 0.000 0.987 194 I CA -0.659 60.519 61.300 -0.204 0.000 1.225 194 I CB 1.228 39.132 38.000 -0.161 0.000 1.366 194 I HN -0.092 nan 8.210 nan 0.000 0.466 195 D N 8.951 129.103 120.400 -0.412 0.000 2.412 195 D HA 0.241 4.881 4.640 0.001 0.000 0.224 195 D C -1.708 174.477 176.300 -0.192 0.000 1.093 195 D CA -2.356 51.346 54.000 -0.497 0.000 0.850 195 D CB 1.661 42.096 40.800 -0.607 0.000 1.046 195 D HN 0.215 nan 8.370 nan 0.000 0.507 196 P HA -0.006 nan 4.420 nan 0.000 0.239 196 P C -0.296 176.988 177.300 -0.027 0.000 1.184 196 P CA 0.414 63.476 63.100 -0.063 0.000 0.760 196 P CB 0.397 32.066 31.700 -0.051 0.000 0.884 197 N N -0.643 118.045 118.700 -0.019 0.000 2.646 197 N HA 0.053 4.793 4.740 0.001 0.000 0.303 197 N C -0.720 174.897 175.510 0.179 0.000 1.921 197 N CA -0.320 52.746 53.050 0.026 0.000 0.872 197 N CB -0.119 38.307 38.487 -0.102 0.000 1.327 197 N HN 0.023 nan 8.380 nan 0.000 0.492 198 C N 1.417 120.801 119.300 0.139 0.000 2.638 198 C HA 0.032 4.492 4.460 0.001 0.000 0.410 198 C C 0.849 175.949 174.990 0.183 0.000 1.404 198 C CA -0.019 59.080 59.018 0.135 0.000 1.651 198 C CB -0.880 26.913 27.740 0.088 0.000 2.495 198 C HN 0.392 nan 8.230 nan 0.000 0.606 199 D N 4.940 125.428 120.400 0.147 0.000 2.435 199 D HA 0.106 4.747 4.640 0.001 0.000 0.230 199 D C 1.167 177.433 176.300 -0.057 0.000 1.215 199 D CA 0.069 54.017 54.000 -0.086 0.000 0.947 199 D CB 0.776 41.594 40.800 0.030 0.000 1.048 199 D HN 0.505 nan 8.370 nan 0.000 0.512 200 V N 3.624 123.484 119.914 -0.090 0.000 2.282 200 V HA -0.268 3.852 4.120 0.001 0.000 0.249 200 V C 2.529 178.608 176.094 -0.026 0.000 1.057 200 V CA 1.249 63.522 62.300 -0.044 0.000 1.032 200 V CB -0.368 31.416 31.823 -0.066 0.000 0.645 200 V HN 0.455 nan 8.190 nan 0.000 0.447 201 V N 0.055 119.936 119.914 -0.054 0.000 2.490 201 V HA -0.220 3.901 4.120 0.001 0.000 0.250 201 V C 2.593 178.689 176.094 0.002 0.000 1.061 201 V CA 1.870 64.154 62.300 -0.027 0.000 1.064 201 V CB -0.899 30.895 31.823 -0.049 0.000 0.670 201 V HN 0.575 nan 8.190 nan 0.000 0.461 202 A N -0.427 122.397 122.820 0.007 0.000 1.968 202 A HA -0.087 4.233 4.320 0.001 0.000 0.217 202 A C 2.326 179.955 177.584 0.075 0.000 1.169 202 A CA 1.541 53.602 52.037 0.039 0.000 0.638 202 A CB -0.430 18.599 19.000 0.048 0.000 0.812 202 A HN 0.338 nan 8.150 nan 0.000 0.446 203 V N -0.305 119.658 119.914 0.083 0.000 2.407 203 V HA -0.210 3.910 4.120 0.001 0.000 0.248 203 V C 2.536 178.693 176.094 0.106 0.000 1.055 203 V CA 1.885 64.257 62.300 0.120 0.000 1.049 203 V CB -0.719 31.172 31.823 0.113 0.000 0.662 203 V HN 0.362 nan 8.190 nan 0.000 0.455 204 V N -0.161 119.819 119.914 0.109 0.000 2.343 204 V HA -0.306 3.815 4.120 0.001 0.000 0.247 204 V C 2.490 178.715 176.094 0.219 0.000 1.051 204 V CA 2.068 64.492 62.300 0.207 0.000 1.036 204 V CB -0.705 31.224 31.823 0.177 0.000 0.654 204 V HN 0.605 nan 8.190 nan 0.000 0.451 205 Q N -0.398 119.462 119.800 0.100 0.000 2.079 205 Q HA -0.258 4.082 4.340 0.001 0.000 0.200 205 Q C 2.057 178.122 176.000 0.109 0.000 0.974 205 Q CA 1.950 57.783 55.803 0.049 0.000 0.840 205 Q CB -0.257 28.481 28.738 0.001 0.000 0.898 205 Q HN 0.721 nan 8.270 nan 0.000 0.430 206 D N 0.380 120.853 120.400 0.120 0.000 2.123 206 D HA -0.099 4.541 4.640 0.001 0.000 0.200 206 D C 1.853 178.237 176.300 0.141 0.000 0.976 206 D CA 1.309 55.404 54.000 0.157 0.000 0.831 206 D CB -0.013 40.920 40.800 0.222 0.000 0.974 206 D HN 0.211 nan 8.370 nan 0.000 0.469 207 A N -0.361 122.437 122.820 -0.036 0.000 1.902 207 A HA -0.119 4.202 4.320 0.001 0.000 0.217 207 A C 2.175 179.857 177.584 0.163 0.000 1.181 207 A CA 1.199 53.093 52.037 -0.239 0.000 0.623 207 A CB -1.261 17.567 19.000 -0.287 0.000 0.818 207 A HN 0.439 nan 8.150 nan 0.000 0.443 208 F N 0.690 120.598 119.950 -0.070 0.000 2.069 208 F HA -0.222 4.305 4.527 0.001 0.000 0.298 208 F C 2.321 178.006 175.800 -0.192 0.000 1.113 208 F CA 2.416 60.103 58.000 -0.522 0.000 1.214 208 F CB -0.175 38.376 39.000 -0.749 0.000 0.978 208 F HN 0.325 nan 8.300 nan 0.000 0.474 209 E N -0.312 119.979 120.200 0.152 0.000 2.110 209 E HA -0.241 4.109 4.350 0.001 0.000 0.193 209 E C 2.293 178.927 176.600 0.057 0.000 0.988 209 E CA 1.517 57.986 56.400 0.116 0.000 0.804 209 E CB -0.999 28.775 29.700 0.124 0.000 0.745 209 E HN 0.477 nan 8.360 nan 0.000 0.458 210 C N -0.365 118.984 119.300 0.083 0.000 2.419 210 C HA -0.024 4.436 4.460 0.001 0.000 0.281 210 C C 2.918 177.996 174.990 0.147 0.000 1.336 210 C CA 1.459 60.510 59.018 0.054 0.000 1.770 210 C CB -1.279 26.461 27.740 -0.000 0.000 1.929 210 C HN 0.578 nan 8.230 nan 0.000 0.509 211 S N -0.027 115.827 115.700 0.257 0.000 2.377 211 S HA -0.130 4.340 4.470 0.001 0.000 0.223 211 S C 2.091 176.695 174.600 0.007 0.000 1.030 211 S CA 1.487 59.862 58.200 0.292 0.000 0.970 211 S CB -0.488 62.760 63.200 0.081 0.000 0.830 211 S HN 0.687 nan 8.310 nan 0.000 0.473 212 R N 0.844 121.249 120.500 -0.157 0.000 2.096 212 R HA -0.041 4.300 4.340 0.001 0.000 0.240 212 R C 2.293 178.598 176.300 0.008 0.000 1.139 212 R CA 2.188 58.216 56.100 -0.120 0.000 0.952 212 R CB -0.516 29.732 30.300 -0.087 0.000 0.854 212 R HN 0.477 nan 8.270 nan 0.000 0.436 213 M N -0.146 119.475 119.600 0.036 0.000 2.066 213 M HA -0.134 4.346 4.480 0.001 0.000 0.259 213 M C 2.354 178.701 176.300 0.077 0.000 1.074 213 M CA 1.871 57.203 55.300 0.054 0.000 1.114 213 M CB -0.577 32.050 32.600 0.045 0.000 1.306 213 M HN 0.297 nan 8.290 nan 0.000 0.411 214 L N 0.005 121.287 121.223 0.100 0.000 2.089 214 L HA -0.317 4.023 4.340 0.001 0.000 0.213 214 L C 2.731 179.676 176.870 0.124 0.000 1.079 214 L CA 1.660 56.572 54.840 0.120 0.000 0.758 214 L CB -0.337 41.844 42.059 0.202 0.000 0.891 214 L HN 0.561 nan 8.230 nan 0.000 0.433 215 C N 0.268 119.648 119.300 0.133 0.000 2.429 215 C HA -0.166 4.295 4.460 0.001 0.000 0.277 215 C C 2.061 177.210 174.990 0.265 0.000 1.262 215 C CA 1.392 60.536 59.018 0.210 0.000 1.733 215 C CB -0.990 26.819 27.740 0.114 0.000 2.010 215 C HN 0.616 nan 8.230 nan 0.000 0.483 216 D N -0.484 120.011 120.400 0.158 0.000 2.339 216 D HA -0.008 4.632 4.640 0.001 0.000 0.217 216 D C 1.921 178.281 176.300 0.100 0.000 1.050 216 D CA 0.366 54.448 54.000 0.136 0.000 0.856 216 D CB -0.462 40.390 40.800 0.087 0.000 0.922 216 D HN 0.697 nan 8.370 nan 0.000 0.518 217 Q N -0.834 119.027 119.800 0.101 0.000 2.451 217 Q HA -0.092 4.248 4.340 0.001 0.000 0.206 217 Q C 0.756 176.803 176.000 0.078 0.000 0.947 217 Q CA 0.577 56.424 55.803 0.073 0.000 0.937 217 Q CB 0.321 29.100 28.738 0.068 0.000 1.025 217 Q HN 0.417 nan 8.270 nan 0.000 0.511 218 Y N -1.508 118.737 120.300 -0.091 0.000 2.460 218 Y HA 0.227 4.777 4.550 0.001 0.000 0.276 218 Y C -0.804 174.894 175.900 -0.336 0.000 1.119 218 Y CA -0.560 57.394 58.100 -0.245 0.000 1.181 218 Y CB 0.872 39.109 38.460 -0.371 0.000 1.304 218 Y HN -0.089 nan 8.280 nan 0.000 0.536 219 Y N 0.998 121.379 120.300 0.136 0.000 2.487 219 Y HA 0.336 4.887 4.550 0.001 0.000 0.337 219 Y C 0.879 176.780 175.900 0.001 0.000 1.076 219 Y CA -1.050 57.084 58.100 0.057 0.000 1.115 219 Y CB 1.523 40.058 38.460 0.126 0.000 1.235 219 Y HN -0.122 nan 8.280 nan 0.000 0.468 220 L N 0.657 121.981 121.223 0.168 0.000 2.056 220 L HA -0.059 4.281 4.340 0.001 0.000 0.207 220 L C 0.466 177.382 176.870 0.077 0.000 1.078 220 L CA 1.150 56.036 54.840 0.077 0.000 0.749 220 L CB -0.466 41.622 42.059 0.047 0.000 0.901 220 L HN 0.616 nan 8.230 nan 0.000 0.433 221 S N -2.235 113.518 115.700 0.089 0.000 2.588 221 S HA 0.613 5.084 4.470 0.001 0.000 0.275 221 S C -0.665 173.955 174.600 0.032 0.000 1.130 221 S CA -0.747 57.482 58.200 0.049 0.000 0.855 221 S CB 2.487 65.698 63.200 0.018 0.000 1.116 221 S HN 0.017 nan 8.310 nan 0.000 0.472 222 S N 0.685 116.396 115.700 0.017 0.000 2.570 222 S HA 0.811 5.281 4.470 0.001 0.000 0.286 222 S C -3.053 171.544 174.600 -0.006 0.000 1.099 222 S CA -1.413 56.781 58.200 -0.011 0.000 0.913 222 S CB 0.859 64.063 63.200 0.006 0.000 1.085 222 S HN 0.575 nan 8.310 nan 0.000 0.480 223 P HA 0.273 nan 4.420 nan 0.000 0.270 223 P C -0.589 176.790 177.300 0.132 0.000 1.223 223 P CA -0.277 62.842 63.100 0.032 0.000 0.785 223 P CB 0.359 32.069 31.700 0.018 0.000 0.923 224 E N 0.602 120.875 120.200 0.121 0.000 2.280 224 E HA 0.324 4.674 4.350 0.001 0.000 0.261 224 E C -0.541 176.112 176.600 0.087 0.000 1.088 224 E CA -0.743 55.724 56.400 0.112 0.000 0.915 224 E CB 0.572 30.281 29.700 0.016 0.000 1.141 224 E HN 0.216 nan 8.360 nan 0.000 0.433 225 L N 1.268 122.328 121.223 -0.273 0.000 2.276 225 L HA 0.269 4.609 4.340 0.001 0.000 0.286 225 L C -0.318 176.346 176.870 -0.344 0.000 1.024 225 L CA -0.045 54.377 54.840 -0.697 0.000 0.826 225 L CB 0.543 41.556 42.059 -1.742 0.000 1.211 225 L HN 0.320 nan 8.230 nan 0.000 0.422 226 K N 6.309 126.594 120.400 -0.191 0.000 2.357 226 K HA 0.381 4.702 4.320 0.001 0.000 0.251 226 K C -1.381 175.162 176.600 -0.095 0.000 1.069 226 K CA -0.467 55.752 56.287 -0.113 0.000 0.994 226 K CB 0.512 32.980 32.500 -0.054 0.000 1.411 226 K HN 0.773 nan 8.250 nan 0.000 0.450 227 L N 3.142 124.297 121.223 -0.114 0.000 2.317 227 L HA 0.499 4.839 4.340 0.001 0.000 0.281 227 L C -0.896 175.944 176.870 -0.050 0.000 1.024 227 L CA -0.148 54.643 54.840 -0.081 0.000 0.810 227 L CB 1.883 43.876 42.059 -0.110 0.000 1.240 227 L HN 0.505 nan 8.230 nan 0.000 0.427 228 T N 3.338 117.874 114.554 -0.029 0.000 2.916 228 T HA 0.462 4.812 4.350 0.001 0.000 0.292 228 T C -1.370 173.319 174.700 -0.018 0.000 1.064 228 T CA -0.516 61.571 62.100 -0.021 0.000 1.011 228 T CB 1.829 70.690 68.868 -0.012 0.000 1.152 228 T HN 0.629 nan 8.240 nan 0.000 0.510 229 Q N 1.121 120.911 119.800 -0.016 0.000 2.268 229 Q HA 0.627 4.967 4.340 0.001 0.000 0.266 229 Q C -2.266 173.727 176.000 -0.012 0.000 1.006 229 Q CA -0.557 55.236 55.803 -0.017 0.000 0.824 229 Q CB 1.700 30.427 28.738 -0.020 0.000 1.306 229 Q HN 0.488 nan 8.270 nan 0.000 0.424 230 V N 3.932 123.837 119.914 -0.014 0.000 2.567 230 V HA 0.337 4.457 4.120 0.001 0.000 0.298 230 V C -0.723 175.357 176.094 -0.022 0.000 1.047 230 V CA -0.930 61.362 62.300 -0.013 0.000 0.880 230 V CB 1.809 33.625 31.823 -0.011 0.000 1.009 230 V HN 0.729 nan 8.190 nan 0.000 0.429 231 N N 3.297 121.986 118.700 -0.018 0.000 2.469 231 N HA 0.251 4.992 4.740 0.001 0.000 0.239 231 N C 1.114 176.586 175.510 -0.063 0.000 1.053 231 N CA 0.549 53.577 53.050 -0.036 0.000 0.937 231 N CB 1.964 40.457 38.487 0.009 0.000 1.163 231 N HN 0.805 nan 8.380 nan 0.000 0.509 232 G N 3.021 111.764 108.800 -0.096 0.000 2.430 232 G HA2 -0.173 3.788 3.960 0.001 0.000 0.216 232 G HA3 -0.173 3.788 3.960 0.001 0.000 0.216 232 G C 1.445 176.232 174.900 -0.188 0.000 1.146 232 G CA 0.390 45.427 45.100 -0.104 0.000 0.793 232 G HN 0.506 nan 8.290 nan 0.000 0.537 233 K N -0.490 119.696 120.400 -0.356 0.000 1.985 233 K HA 0.019 4.339 4.320 0.001 0.000 0.210 233 K C -0.296 175.846 176.600 -0.764 0.000 1.047 233 K CA 0.785 56.633 56.287 -0.731 0.000 0.932 233 K CB -0.121 31.639 32.500 -1.233 0.000 0.716 233 K HN 0.332 nan 8.250 nan 0.000 0.439 234 F N -0.311 119.648 119.950 0.014 0.000 2.610 234 F HA 0.297 4.825 4.527 0.001 0.000 0.355 234 F C -2.135 173.673 175.800 0.014 0.000 1.140 234 F CA -2.504 55.505 58.000 0.014 0.000 1.037 234 F CB 1.657 40.667 39.000 0.018 0.000 1.287 234 F HN -0.067 nan 8.300 nan 0.000 0.457 235 P HA -0.210 nan 4.420 nan 0.000 0.211 235 P C 1.118 178.459 177.300 0.069 0.000 1.181 235 P CA 1.627 64.764 63.100 0.063 0.000 0.929 235 P CB 0.334 32.063 31.700 0.048 0.000 0.789 236 D N -1.542 118.903 120.400 0.076 0.000 2.350 236 D HA -0.054 4.586 4.640 0.001 0.000 0.216 236 D C 0.688 177.031 176.300 0.071 0.000 0.968 236 D CA 0.876 54.911 54.000 0.059 0.000 0.894 236 D CB -0.200 40.629 40.800 0.048 0.000 0.909 236 D HN 0.247 nan 8.370 nan 0.000 0.520 237 Q N 1.007 120.874 119.800 0.111 0.000 2.230 237 Q HA 0.273 4.613 4.340 0.001 0.000 0.248 237 Q C -2.093 173.979 176.000 0.120 0.000 0.915 237 Q CA -1.942 53.938 55.803 0.129 0.000 0.900 237 Q CB 0.995 29.848 28.738 0.191 0.000 1.229 237 Q HN 0.112 nan 8.270 nan 0.000 0.439 238 P HA 0.106 nan 4.420 nan 0.000 0.271 238 P C -0.369 176.955 177.300 0.039 0.000 1.233 238 P CA -0.249 62.884 63.100 0.056 0.000 0.789 238 P CB 0.679 32.427 31.700 0.079 0.000 0.951 239 I N 2.228 122.729 120.570 -0.114 0.000 2.312 239 I HA 0.246 4.417 4.170 0.001 0.000 0.291 239 I C 0.391 176.321 176.117 -0.312 0.000 1.031 239 I CA -0.232 61.002 61.300 -0.111 0.000 1.293 239 I CB -0.954 36.989 38.000 -0.095 0.000 1.403 239 I HN 0.394 nan 8.210 nan 0.000 0.484 240 H N 6.055 125.166 119.070 0.068 0.000 2.782 240 H HA 0.677 5.234 4.556 0.001 0.000 0.347 240 H C -0.327 175.037 175.328 0.060 0.000 1.038 240 H CA -0.587 55.494 56.048 0.055 0.000 1.255 240 H CB 2.239 32.032 29.762 0.052 0.000 1.623 240 H HN 0.578 nan 8.280 nan 0.000 0.525 241 I N -0.843 119.811 120.570 0.140 0.000 3.239 241 I HA 0.586 4.757 4.170 0.001 0.000 0.314 241 I C -1.067 175.108 176.117 0.096 0.000 1.126 241 I CA -1.246 60.116 61.300 0.104 0.000 0.973 241 I CB 1.442 39.476 38.000 0.056 0.000 1.252 241 I HN 0.263 nan 8.210 nan 0.000 0.463 242 V N 3.173 123.129 119.914 0.071 0.000 2.455 242 V HA 0.408 4.529 4.120 0.001 0.000 0.273 242 V C -0.660 175.490 176.094 0.093 0.000 1.045 242 V CA 0.354 62.671 62.300 0.030 0.000 0.976 242 V CB -0.269 31.537 31.823 -0.029 0.000 0.993 242 V HN 0.701 nan 8.190 nan 0.000 0.475 243 Y N 2.629 122.846 120.300 -0.139 0.000 2.779 243 Y HA 0.453 5.004 4.550 0.001 0.000 0.340 243 Y C -0.715 175.090 175.900 -0.159 0.000 1.252 243 Y CA -0.907 57.101 58.100 -0.153 0.000 1.072 243 Y CB 1.785 40.206 38.460 -0.066 0.000 1.343 243 Y HN 0.208 nan 8.280 nan 0.000 0.450 244 V N 5.692 125.303 119.914 -0.505 0.000 2.288 244 V HA 0.214 4.334 4.120 0.001 0.000 0.266 244 V C -1.783 174.264 176.094 -0.080 0.000 1.048 244 V CA -1.254 60.835 62.300 -0.351 0.000 0.842 244 V CB 0.843 32.283 31.823 -0.638 0.000 1.064 244 V HN 0.651 nan 8.190 nan 0.000 0.472 245 P HA -0.221 nan 4.420 nan 0.000 0.216 245 P C 1.781 179.109 177.300 0.047 0.000 1.154 245 P CA 1.991 65.133 63.100 0.071 0.000 0.865 245 P CB 0.173 31.909 31.700 0.060 0.000 0.789 246 S N -1.038 114.624 115.700 -0.064 0.000 2.368 246 S HA -0.225 4.246 4.470 0.001 0.000 0.225 246 S C 1.983 176.337 174.600 -0.410 0.000 1.030 246 S CA 1.030 59.083 58.200 -0.246 0.000 0.999 246 S CB -1.900 61.175 63.200 -0.209 0.000 0.844 246 S HN 0.324 nan 8.310 nan 0.000 0.459 247 H N 0.663 119.548 119.070 -0.308 0.000 2.319 247 H HA -0.025 4.531 4.556 0.001 0.000 0.299 247 H C 2.268 177.572 175.328 -0.041 0.000 1.092 247 H CA 1.283 57.150 56.048 -0.302 0.000 1.302 247 H CB -0.236 29.562 29.762 0.059 0.000 1.373 247 H HN 0.264 nan 8.280 nan 0.000 0.497 248 L N 0.816 122.221 121.223 0.302 0.000 2.079 248 L HA -0.219 4.121 4.340 0.001 0.000 0.210 248 L C 2.308 179.263 176.870 0.142 0.000 1.081 248 L CA 1.775 56.746 54.840 0.218 0.000 0.752 248 L CB -1.050 41.128 42.059 0.198 0.000 0.896 248 L HN 0.384 nan 8.230 nan 0.000 0.433 249 H N -1.681 117.395 119.070 0.010 0.000 2.395 249 H HA -0.113 4.443 4.556 0.001 0.000 0.299 249 H C 2.136 177.554 175.328 0.150 0.000 1.070 249 H CA 1.727 57.803 56.048 0.047 0.000 1.356 249 H CB 0.177 29.915 29.762 -0.039 0.000 1.401 249 H HN 0.459 nan 8.280 nan 0.000 0.524 250 H N 0.281 119.481 119.070 0.217 0.000 2.321 250 H HA -0.111 4.445 4.556 0.001 0.000 0.300 250 H C 2.625 178.043 175.328 0.150 0.000 1.087 250 H CA 1.399 57.539 56.048 0.153 0.000 1.319 250 H CB -0.432 29.270 29.762 -0.100 0.000 1.379 250 H HN 0.367 nan 8.280 nan 0.000 0.501 251 M N -0.147 119.589 119.600 0.227 0.000 2.080 251 M HA -0.162 4.319 4.480 0.001 0.000 0.260 251 M C 2.436 178.763 176.300 0.046 0.000 1.068 251 M CA 1.584 56.972 55.300 0.148 0.000 1.109 251 M CB -0.365 32.316 32.600 0.136 0.000 1.342 251 M HN 0.102 nan 8.290 nan 0.000 0.405 252 L N -1.278 119.960 121.223 0.025 0.000 2.109 252 L HA -0.139 4.202 4.340 0.001 0.000 0.207 252 L C 2.478 179.334 176.870 -0.023 0.000 1.086 252 L CA 0.626 55.391 54.840 -0.124 0.000 0.760 252 L CB -0.578 41.439 42.059 -0.070 0.000 0.910 252 L HN 0.196 nan 8.230 nan 0.000 0.437 253 F N 1.567 121.517 119.950 -0.000 0.000 2.095 253 F HA -0.284 4.243 4.527 0.001 0.000 0.298 253 F C 2.478 178.311 175.800 0.055 0.000 1.104 253 F CA 2.162 60.208 58.000 0.078 0.000 1.232 253 F CB -0.268 38.808 39.000 0.128 0.000 0.987 253 F HN 0.059 nan 8.300 nan 0.000 0.475 254 E N 0.300 120.402 120.200 -0.165 0.000 2.077 254 E HA -0.163 4.188 4.350 0.001 0.000 0.193 254 E C 2.287 178.731 176.600 -0.259 0.000 0.989 254 E CA 1.619 57.846 56.400 -0.288 0.000 0.800 254 E CB -0.425 29.217 29.700 -0.096 0.000 0.746 254 E HN 0.534 nan 8.360 nan 0.000 0.452 255 L N -0.433 120.655 121.223 -0.224 0.000 2.056 255 L HA -0.120 4.220 4.340 0.001 0.000 0.207 255 L C 2.133 178.860 176.870 -0.238 0.000 1.078 255 L CA 0.772 55.458 54.840 -0.257 0.000 0.749 255 L CB -0.450 41.419 42.059 -0.318 0.000 0.901 255 L HN 0.198 nan 8.230 nan 0.000 0.433 256 F N 0.602 120.453 119.950 -0.165 0.000 2.146 256 F HA -0.188 4.340 4.527 0.001 0.000 0.298 256 F C 2.639 178.268 175.800 -0.286 0.000 1.096 256 F CA 1.192 59.072 58.000 -0.200 0.000 1.275 256 F CB -0.661 38.219 39.000 -0.200 0.000 1.008 256 F HN 0.003 nan 8.300 nan 0.000 0.480 257 K N 0.256 120.531 120.400 -0.210 0.000 2.152 257 K HA -0.205 4.116 4.320 0.001 0.000 0.206 257 K C 1.659 178.133 176.600 -0.210 0.000 1.048 257 K CA 1.628 57.719 56.287 -0.327 0.000 0.933 257 K CB -0.133 31.975 32.500 -0.655 0.000 0.721 257 K HN 0.200 nan 8.250 nan 0.000 0.447 258 N N 0.569 119.154 118.700 -0.192 0.000 2.207 258 N HA -0.059 4.681 4.740 0.001 0.000 0.182 258 N C 1.656 177.093 175.510 -0.121 0.000 1.020 258 N CA 1.203 54.160 53.050 -0.156 0.000 0.858 258 N CB -0.368 38.017 38.487 -0.170 0.000 0.991 258 N HN 0.246 nan 8.380 nan 0.000 0.427 259 A N 1.237 124.002 122.820 -0.092 0.000 1.902 259 A HA -0.075 4.245 4.320 0.001 0.000 0.217 259 A C 2.261 179.803 177.584 -0.069 0.000 1.181 259 A CA 1.236 53.239 52.037 -0.057 0.000 0.623 259 A CB -0.460 18.556 19.000 0.027 0.000 0.818 259 A HN 0.174 nan 8.150 nan 0.000 0.443 260 M N -0.933 118.614 119.600 -0.089 0.000 2.132 260 M HA -0.136 4.345 4.480 0.001 0.000 0.263 260 M C 2.348 178.533 176.300 -0.191 0.000 1.065 260 M CA 2.000 57.217 55.300 -0.138 0.000 1.122 260 M CB -0.321 32.179 32.600 -0.168 0.000 1.365 260 M HN 0.601 nan 8.290 nan 0.000 0.411 261 R N 1.037 121.441 120.500 -0.161 0.000 2.115 261 R HA 0.011 4.351 4.340 0.001 0.000 0.230 261 R C 1.966 178.186 176.300 -0.134 0.000 1.111 261 R CA 1.654 57.654 56.100 -0.166 0.000 0.976 261 R CB -0.646 29.631 30.300 -0.038 0.000 0.870 261 R HN 0.234 nan 8.270 nan 0.000 0.445 262 A N 0.373 123.129 122.820 -0.107 0.000 1.930 262 A HA -0.051 4.269 4.320 0.001 0.000 0.217 262 A C 2.114 179.660 177.584 -0.064 0.000 1.175 262 A CA 1.716 53.703 52.037 -0.083 0.000 0.627 262 A CB -0.844 18.095 19.000 -0.102 0.000 0.815 262 A HN 0.485 nan 8.150 nan 0.000 0.443 263 T N -0.401 114.098 114.554 -0.091 0.000 2.668 263 T HA -0.102 4.248 4.350 0.001 0.000 0.262 263 T C 1.898 176.543 174.700 -0.091 0.000 1.045 263 T CA 1.529 63.588 62.100 -0.070 0.000 1.152 263 T CB -0.541 68.278 68.868 -0.083 0.000 0.864 263 T HN 0.107 nan 8.240 nan 0.000 0.419 264 V N 1.369 121.165 119.914 -0.197 0.000 2.324 264 V HA -0.218 3.903 4.120 0.001 0.000 0.250 264 V C 2.541 178.539 176.094 -0.160 0.000 1.060 264 V CA 1.944 64.085 62.300 -0.264 0.000 1.042 264 V CB -0.558 30.886 31.823 -0.633 0.000 0.650 264 V HN 0.508 nan 8.190 nan 0.000 0.450 265 E N -0.821 119.310 120.200 -0.114 0.000 2.047 265 E HA -0.259 4.091 4.350 0.001 0.000 0.191 265 E C 2.224 178.847 176.600 0.038 0.000 0.987 265 E CA 1.353 57.752 56.400 -0.002 0.000 0.799 265 E CB -0.139 29.579 29.700 0.030 0.000 0.752 265 E HN 0.764 nan 8.360 nan 0.000 0.449 266 H N 0.183 119.215 119.070 -0.065 0.000 2.462 266 H HA 0.065 4.621 4.556 0.001 0.000 0.292 266 H C 0.503 175.804 175.328 -0.045 0.000 1.049 266 H CA 1.224 57.242 56.048 -0.051 0.000 1.334 266 H CB 0.301 30.023 29.762 -0.066 0.000 1.404 266 H HN 0.066 nan 8.280 nan 0.000 0.544 267 Q N 0.262 119.982 119.800 -0.135 0.000 2.465 267 Q HA 0.101 4.442 4.340 0.001 0.000 0.361 267 Q C 0.594 176.529 176.000 -0.108 0.000 0.957 267 Q CA -0.175 55.521 55.803 -0.179 0.000 1.065 267 Q CB 0.625 29.289 28.738 -0.124 0.000 1.274 267 Q HN 0.559 nan 8.270 nan 0.000 0.421 268 E N 1.053 121.200 120.200 -0.088 0.000 2.265 268 E HA -0.179 4.171 4.350 0.001 0.000 0.196 268 E C 1.389 177.957 176.600 -0.052 0.000 0.996 268 E CA 1.085 57.456 56.400 -0.048 0.000 0.832 268 E CB 0.169 29.855 29.700 -0.023 0.000 0.756 268 E HN 0.488 nan 8.360 nan 0.000 0.491 269 N N 0.303 118.956 118.700 -0.078 0.000 2.250 269 N HA -0.071 4.670 4.740 0.001 0.000 0.190 269 N C 0.555 176.028 175.510 -0.061 0.000 1.116 269 N CA 0.025 53.036 53.050 -0.064 0.000 0.881 269 N CB 0.245 38.689 38.487 -0.072 0.000 1.006 269 N HN 0.015 nan 8.380 nan 0.000 0.491 270 Q N 1.509 121.265 119.800 -0.074 0.000 2.306 270 Q HA 0.344 4.685 4.340 0.001 0.000 0.241 270 Q C -1.591 174.385 176.000 -0.040 0.000 0.948 270 Q CA -1.281 54.485 55.803 -0.060 0.000 0.886 270 Q CB 1.343 30.036 28.738 -0.075 0.000 1.227 270 Q HN -0.084 nan 8.270 nan 0.000 0.457 271 P HA -0.134 nan 4.420 nan 0.000 0.205 271 P C -0.457 176.830 177.300 -0.021 0.000 1.181 271 P CA 1.403 64.490 63.100 -0.021 0.000 0.933 271 P CB -0.029 31.663 31.700 -0.015 0.000 0.775 272 S N -1.684 114.004 115.700 -0.020 0.000 2.786 272 S HA 0.546 5.016 4.470 0.001 0.000 0.307 272 S C -0.235 174.349 174.600 -0.027 0.000 1.121 272 S CA -0.896 57.292 58.200 -0.019 0.000 0.975 272 S CB 0.233 63.426 63.200 -0.012 0.000 1.220 272 S HN -0.080 nan 8.310 nan 0.000 0.550 273 L N 1.586 122.794 121.223 -0.026 0.000 2.343 273 L HA 0.492 4.833 4.340 0.001 0.000 0.275 273 L C 0.669 177.525 176.870 -0.022 0.000 1.056 273 L CA -0.830 53.991 54.840 -0.033 0.000 0.804 273 L CB 1.670 43.706 42.059 -0.038 0.000 1.203 273 L HN 0.943 nan 8.230 nan 0.000 0.440 274 T N -0.422 114.116 114.554 -0.027 0.000 2.910 274 T HA 0.407 4.757 4.350 0.001 0.000 0.293 274 T C -2.402 172.294 174.700 -0.006 0.000 1.015 274 T CA -1.662 60.427 62.100 -0.019 0.000 1.094 274 T CB 0.888 69.736 68.868 -0.034 0.000 0.968 274 T HN 0.244 nan 8.240 nan 0.000 0.521 275 P HA 0.244 nan 4.420 nan 0.000 0.268 275 P C -0.405 176.919 177.300 0.039 0.000 1.208 275 P CA -0.346 62.768 63.100 0.023 0.000 0.777 275 P CB 0.305 32.007 31.700 0.004 0.000 0.875 276 I N 1.785 122.414 120.570 0.099 0.000 2.342 276 I HA 0.158 4.328 4.170 0.001 0.000 0.291 276 I C 0.769 176.958 176.117 0.120 0.000 1.010 276 I CA -0.136 61.247 61.300 0.140 0.000 1.308 276 I CB 0.533 38.700 38.000 0.279 0.000 1.400 276 I HN 0.244 nan 8.210 nan 0.000 0.488 277 E N 5.576 125.824 120.200 0.080 0.000 2.156 277 E HA 0.457 4.807 4.350 0.001 0.000 0.279 277 E C -0.975 175.668 176.600 0.071 0.000 0.965 277 E CA -0.499 55.930 56.400 0.049 0.000 0.789 277 E CB 2.509 32.223 29.700 0.023 0.000 1.098 277 E HN 0.410 nan 8.360 nan 0.000 0.397 278 V N 3.467 123.420 119.914 0.065 0.000 2.735 278 V HA 0.673 4.794 4.120 0.001 0.000 0.310 278 V C -1.109 174.998 176.094 0.022 0.000 1.061 278 V CA -0.719 61.620 62.300 0.065 0.000 0.913 278 V CB 1.646 33.565 31.823 0.159 0.000 1.005 278 V HN 0.708 nan 8.190 nan 0.000 0.428 279 I N 5.488 126.061 120.570 0.005 0.000 2.466 279 I HA 0.700 4.870 4.170 0.001 0.000 0.289 279 I C -1.184 174.924 176.117 -0.015 0.000 1.026 279 I CA -0.681 60.617 61.300 -0.004 0.000 1.078 279 I CB 1.971 39.970 38.000 -0.001 0.000 1.249 279 I HN 0.616 nan 8.210 nan 0.000 0.429 280 V N 7.751 127.654 119.914 -0.017 0.000 2.394 280 V HA 0.500 4.621 4.120 0.001 0.000 0.282 280 V C -0.355 175.724 176.094 -0.025 0.000 1.031 280 V CA -0.500 61.784 62.300 -0.026 0.000 0.881 280 V CB 1.448 33.253 31.823 -0.029 0.000 0.982 280 V HN 0.490 nan 8.190 nan 0.000 0.451 281 V N 5.871 125.770 119.914 -0.026 0.000 2.638 281 V HA 0.470 4.590 4.120 0.001 0.000 0.306 281 V C -0.630 175.446 176.094 -0.030 0.000 1.052 281 V CA -0.640 61.647 62.300 -0.023 0.000 0.885 281 V CB 2.119 33.937 31.823 -0.008 0.000 0.999 281 V HN 0.619 nan 8.190 nan 0.000 0.424 282 L N 4.040 125.235 121.223 -0.047 0.000 2.307 282 L HA 0.922 5.262 4.340 0.001 0.000 0.284 282 L C 0.336 177.150 176.870 -0.094 0.000 1.023 282 L CA 0.495 55.295 54.840 -0.066 0.000 0.810 282 L CB 1.261 43.273 42.059 -0.079 0.000 1.231 282 L HN 0.809 nan 8.230 nan 0.000 0.423 283 G N 3.303 112.052 108.800 -0.084 0.000 3.175 283 G HA2 0.275 4.235 3.960 0.001 0.000 0.255 283 G HA3 0.275 4.235 3.960 0.001 0.000 0.255 283 G C 0.313 175.142 174.900 -0.118 0.000 1.352 283 G CA -0.213 44.832 45.100 -0.093 0.000 1.037 283 G HN 0.707 nan 8.290 nan 0.000 0.556 284 K N -0.789 119.556 120.400 -0.092 0.000 2.057 284 K HA -0.038 4.283 4.320 0.001 0.000 0.207 284 K C 1.782 178.351 176.600 -0.052 0.000 1.049 284 K CA 2.018 58.256 56.287 -0.082 0.000 0.931 284 K CB -0.005 32.464 32.500 -0.052 0.000 0.714 284 K HN 0.538 nan 8.250 nan 0.000 0.440 285 E N -1.036 119.142 120.200 -0.036 0.000 2.474 285 E HA 0.062 4.412 4.350 0.001 0.000 0.215 285 E C -0.754 175.842 176.600 -0.006 0.000 0.867 285 E CA -0.122 56.267 56.400 -0.017 0.000 1.135 285 E CB 0.947 30.637 29.700 -0.016 0.000 1.147 285 E HN 0.162 nan 8.360 nan 0.000 0.534 286 D N 0.899 121.296 120.400 -0.005 0.000 2.646 286 D HA 0.223 4.864 4.640 0.001 0.000 0.245 286 D C -1.094 175.219 176.300 0.022 0.000 1.099 286 D CA -0.470 53.545 54.000 0.026 0.000 0.849 286 D CB 2.265 43.096 40.800 0.051 0.000 1.448 286 D HN -0.047 nan 8.370 nan 0.000 0.489 287 L N 2.029 123.268 121.223 0.027 0.000 2.265 287 L HA 0.444 4.784 4.340 0.001 0.000 0.289 287 L C -0.875 176.012 176.870 0.029 0.000 1.033 287 L CA 0.076 54.916 54.840 -0.001 0.000 0.814 287 L CB 0.813 42.844 42.059 -0.046 0.000 1.203 287 L HN 0.280 nan 8.230 nan 0.000 0.423 288 T N 6.726 121.292 114.554 0.019 0.000 2.807 288 T HA 0.610 4.960 4.350 0.001 0.000 0.279 288 T C -0.088 174.570 174.700 -0.071 0.000 0.993 288 T CA -0.280 61.817 62.100 -0.006 0.000 0.970 288 T CB 1.659 70.568 68.868 0.067 0.000 0.950 288 T HN 0.454 nan 8.240 nan 0.000 0.441 289 I N 2.934 123.423 120.570 -0.136 0.000 2.447 289 I HA 0.438 4.608 4.170 0.001 0.000 0.287 289 I C -0.217 175.812 176.117 -0.148 0.000 1.023 289 I CA -0.818 60.411 61.300 -0.118 0.000 1.083 289 I CB 2.003 39.935 38.000 -0.114 0.000 1.245 289 I HN 0.351 nan 8.210 nan 0.000 0.434 290 K N 7.823 128.163 120.400 -0.100 0.000 2.425 290 K HA 0.608 4.928 4.320 0.001 0.000 0.259 290 K C -1.304 175.249 176.600 -0.080 0.000 0.978 290 K CA -0.423 55.807 56.287 -0.095 0.000 0.883 290 K CB 1.161 33.635 32.500 -0.044 0.000 1.110 290 K HN 0.568 nan 8.250 nan 0.000 0.436 291 I N 3.847 124.345 120.570 -0.120 0.000 2.321 291 I HA 0.201 4.372 4.170 0.001 0.000 0.291 291 I C -0.324 175.737 176.117 -0.094 0.000 0.998 291 I CA -0.492 60.757 61.300 -0.085 0.000 1.227 291 I CB 1.767 39.647 38.000 -0.200 0.000 1.368 291 I HN 0.649 nan 8.210 nan 0.000 0.466 292 S N 3.597 119.270 115.700 -0.044 0.000 2.536 292 S HA 0.802 5.272 4.470 0.001 0.000 0.287 292 S C -1.111 173.461 174.600 -0.047 0.000 1.101 292 S CA -0.863 57.291 58.200 -0.078 0.000 0.950 292 S CB 2.382 65.540 63.200 -0.070 0.000 1.056 292 S HN 0.658 nan 8.310 nan 0.000 0.481 293 D N 0.278 120.624 120.400 -0.089 0.000 2.636 293 D HA 0.515 5.155 4.640 0.001 0.000 0.275 293 D C -0.766 175.423 176.300 -0.184 0.000 1.130 293 D CA -1.069 52.874 54.000 -0.096 0.000 1.031 293 D CB 0.906 41.661 40.800 -0.075 0.000 1.451 293 D HN 0.502 nan 8.370 nan 0.000 0.505 294 R N -0.576 119.804 120.500 -0.199 0.000 2.989 294 R HA 0.452 4.792 4.340 0.001 0.000 0.340 294 R C 0.340 176.550 176.300 -0.151 0.000 1.205 294 R CA -0.444 55.468 56.100 -0.314 0.000 1.235 294 R CB 1.172 31.238 30.300 -0.391 0.000 1.394 294 R HN 0.574 nan 8.270 nan 0.000 0.598 295 G N -0.464 108.238 108.800 -0.165 0.000 3.440 295 G HA2 0.260 4.221 3.960 0.001 0.000 0.263 295 G HA3 0.260 4.221 3.960 0.001 0.000 0.263 295 G C 1.041 175.690 174.900 -0.417 0.000 1.236 295 G CA 0.283 45.301 45.100 -0.137 0.000 0.927 295 G HN 0.542 nan 8.290 nan 0.000 0.530 296 G N -0.954 107.468 108.800 -0.631 0.000 2.212 296 G HA2 0.138 4.099 3.960 0.001 0.000 0.266 296 G HA3 0.138 4.099 3.960 0.001 0.000 0.266 296 G C 1.196 175.876 174.900 -0.368 0.000 0.978 296 G CA 0.708 45.284 45.100 -0.873 0.000 0.632 296 G HN 2.123 nan 8.290 nan 0.000 0.537 297 G N -2.120 106.529 108.800 -0.252 0.000 2.804 297 G HA2 0.319 4.279 3.960 0.001 0.000 0.230 297 G HA3 0.319 4.279 3.960 0.001 0.000 0.230 297 G C 0.284 175.117 174.900 -0.112 0.000 1.386 297 G CA 1.081 46.096 45.100 -0.141 0.000 0.875 297 G HN 2.229 nan 8.290 nan 0.000 0.557 298 V N -3.008 116.864 119.914 -0.070 0.000 2.789 298 V HA 0.900 5.020 4.120 0.001 0.000 0.311 298 V C -2.281 173.801 176.094 -0.020 0.000 1.073 298 V CA -1.641 60.630 62.300 -0.049 0.000 0.921 298 V CB 2.321 34.113 31.823 -0.052 0.000 1.009 298 V HN 0.995 nan 8.190 nan 0.000 0.426 299 P HA 0.181 nan 4.420 nan 0.000 0.272 299 P C 1.026 178.335 177.300 0.015 0.000 1.223 299 P CA -0.320 62.783 63.100 0.005 0.000 0.784 299 P CB 1.425 33.129 31.700 0.005 0.000 0.923 300 L N 1.788 123.025 121.223 0.023 0.000 2.189 300 L HA -0.182 4.159 4.340 0.001 0.000 0.214 300 L C 2.473 179.361 176.870 0.030 0.000 1.097 300 L CA 1.646 56.505 54.840 0.032 0.000 0.764 300 L CB -0.271 41.805 42.059 0.028 0.000 0.900 300 L HN 0.492 nan 8.230 nan 0.000 0.436 301 R N -0.083 120.430 120.500 0.023 0.000 2.189 301 R HA -0.097 4.243 4.340 0.001 0.000 0.218 301 R C 1.985 178.301 176.300 0.027 0.000 1.074 301 R CA 0.967 57.080 56.100 0.023 0.000 0.991 301 R CB 0.007 30.318 30.300 0.018 0.000 0.883 301 R HN 0.436 nan 8.270 nan 0.000 0.457 302 I N 0.119 120.703 120.570 0.022 0.000 2.867 302 I HA -0.148 4.022 4.170 0.001 0.000 0.265 302 I C 1.853 177.984 176.117 0.023 0.000 1.162 302 I CA -0.023 61.288 61.300 0.017 0.000 1.471 302 I CB -0.050 37.950 38.000 0.001 0.000 1.123 302 I HN 0.100 nan 8.210 nan 0.000 0.440 303 I N 1.493 122.084 120.570 0.034 0.000 2.130 303 I HA -0.432 3.738 4.170 0.001 0.000 0.241 303 I C 2.211 178.395 176.117 0.113 0.000 1.023 303 I CA 1.999 63.335 61.300 0.059 0.000 1.293 303 I CB -1.158 36.907 38.000 0.107 0.000 1.001 303 I HN 0.306 nan 8.210 nan 0.000 0.407 304 D N 0.230 120.717 120.400 0.146 0.000 2.133 304 D HA -0.203 4.438 4.640 0.001 0.000 0.195 304 D C 2.292 178.674 176.300 0.137 0.000 0.997 304 D CA 1.156 55.270 54.000 0.190 0.000 0.840 304 D CB -0.250 40.623 40.800 0.121 0.000 0.947 304 D HN 0.396 nan 8.370 nan 0.000 0.452 305 R N -0.100 120.441 120.500 0.068 0.000 2.119 305 R HA -0.180 4.160 4.340 0.001 0.000 0.246 305 R C 2.272 178.566 176.300 -0.011 0.000 1.146 305 R CA 0.650 56.772 56.100 0.037 0.000 0.962 305 R CB -0.528 29.784 30.300 0.020 0.000 0.863 305 R HN 0.176 nan 8.270 nan 0.000 0.442 306 L N -0.440 120.736 121.223 -0.078 0.000 2.189 306 L HA -0.157 4.183 4.340 0.001 0.000 0.214 306 L C 1.564 178.221 176.870 -0.354 0.000 1.097 306 L CA 1.686 56.378 54.840 -0.247 0.000 0.764 306 L CB -0.295 41.537 42.059 -0.379 0.000 0.900 306 L HN 0.065 nan 8.230 nan 0.000 0.436 307 F N -2.189 117.720 119.950 -0.068 0.000 2.695 307 F HA 0.237 4.764 4.527 0.001 0.000 0.303 307 F C 1.468 177.150 175.800 -0.197 0.000 1.091 307 F CA -0.300 57.627 58.000 -0.122 0.000 1.300 307 F CB -0.190 38.765 39.000 -0.075 0.000 1.071 307 F HN -0.108 nan 8.300 nan 0.000 0.578 308 S N 0.012 115.717 115.700 0.008 0.000 2.545 308 S HA 0.255 4.725 4.470 0.001 0.000 0.275 308 S C -0.000 174.531 174.600 -0.115 0.000 1.299 308 S CA -0.485 57.710 58.200 -0.009 0.000 1.048 308 S CB 0.278 63.523 63.200 0.075 0.000 0.938 308 S HN 0.150 nan 8.310 nan 0.000 0.496 333 G N 0.590 109.428 108.800 0.064 0.000 2.432 333 G HA2 -0.198 3.762 3.960 0.001 0.000 0.219 333 G HA3 -0.198 3.762 3.960 0.001 0.000 0.219 333 G C 1.554 176.445 174.900 -0.015 0.000 1.135 333 G CA 1.434 46.539 45.100 0.009 0.000 0.767 333 G HN 0.228 nan 8.290 nan 0.000 0.550 334 L N 1.255 122.438 121.223 -0.067 0.000 2.095 334 L HA 0.185 4.525 4.340 0.001 0.000 0.204 334 L C -0.055 176.826 176.870 0.018 0.000 1.080 334 L CA 1.240 56.027 54.840 -0.088 0.000 0.759 334 L CB -0.712 41.179 42.059 -0.279 0.000 0.914 334 L HN 0.039 nan 8.230 nan 0.000 0.439 335 P HA -0.182 nan 4.420 nan 0.000 0.215 335 P C 2.026 179.314 177.300 -0.021 0.000 1.157 335 P CA 1.533 64.587 63.100 -0.078 0.000 0.868 335 P CB -0.069 31.266 31.700 -0.607 0.000 0.788 336 I N -0.781 119.758 120.570 -0.050 0.000 2.315 336 I HA -0.160 4.011 4.170 0.001 0.000 0.248 336 I C 2.087 178.228 176.117 0.040 0.000 1.117 336 I CA 1.631 62.893 61.300 -0.063 0.000 1.404 336 I CB -1.419 36.520 38.000 -0.102 0.000 1.071 336 I HN -0.027 nan 8.210 nan 0.000 0.419 337 S N 0.442 116.226 115.700 0.141 0.000 2.359 337 S HA -0.214 4.256 4.470 0.001 0.000 0.224 337 S C 2.114 176.849 174.600 0.225 0.000 1.035 337 S CA 1.225 59.574 58.200 0.248 0.000 1.018 337 S CB -0.363 62.935 63.200 0.164 0.000 0.876 337 S HN 0.384 nan 8.310 nan 0.000 0.448 338 R N 0.931 121.535 120.500 0.173 0.000 2.096 338 R HA -0.022 4.319 4.340 0.001 0.000 0.235 338 R C 2.148 178.512 176.300 0.106 0.000 1.127 338 R CA 1.021 57.210 56.100 0.148 0.000 0.968 338 R CB -0.409 29.965 30.300 0.123 0.000 0.861 338 R HN 0.385 nan 8.270 nan 0.000 0.440 339 L N -0.318 120.929 121.223 0.040 0.000 2.083 339 L HA -0.216 4.124 4.340 0.001 0.000 0.209 339 L C 2.230 179.070 176.870 -0.050 0.000 1.083 339 L CA 1.343 56.156 54.840 -0.046 0.000 0.752 339 L CB -0.605 41.359 42.059 -0.159 0.000 0.899 339 L HN 0.219 nan 8.230 nan 0.000 0.433 340 Y N 0.061 120.408 120.300 0.078 0.000 2.145 340 Y HA -0.222 4.328 4.550 0.001 0.000 0.286 340 Y C 2.691 178.764 175.900 0.288 0.000 1.145 340 Y CA 1.203 59.380 58.100 0.128 0.000 1.148 340 Y CB -0.811 37.708 38.460 0.098 0.000 0.981 340 Y HN 0.113 nan 8.280 nan 0.000 0.507 341 A N 0.132 123.183 122.820 0.386 0.000 1.908 341 A HA -0.230 4.091 4.320 0.001 0.000 0.218 341 A C 2.119 179.885 177.584 0.304 0.000 1.181 341 A CA 2.050 54.288 52.037 0.334 0.000 0.627 341 A CB -0.527 18.609 19.000 0.227 0.000 0.818 341 A HN 0.442 nan 8.150 nan 0.000 0.445 342 K N -1.940 118.594 120.400 0.224 0.000 2.365 342 K HA -0.024 4.296 4.320 0.001 0.000 0.197 342 K C 1.752 178.460 176.600 0.179 0.000 1.042 342 K CA 0.708 57.098 56.287 0.171 0.000 0.987 342 K CB -0.206 32.356 32.500 0.103 0.000 0.779 342 K HN 0.558 nan 8.250 nan 0.000 0.484 343 Y N 0.951 121.273 120.300 0.038 0.000 2.114 343 Y HA -0.218 4.333 4.550 0.001 0.000 0.282 343 Y C 0.810 176.596 175.900 -0.191 0.000 1.165 343 Y CA 1.434 59.454 58.100 -0.133 0.000 1.148 343 Y CB -0.210 38.127 38.460 -0.205 0.000 0.972 343 Y HN -0.095 nan 8.280 nan 0.000 0.504 344 F N 1.649 121.605 119.950 0.011 0.000 2.916 344 F HA 0.248 4.775 4.527 0.000 0.000 0.294 344 F C 0.487 176.320 175.800 0.055 0.000 1.189 344 F CA -0.382 57.577 58.000 -0.069 0.000 1.369 344 F CB -0.225 38.767 39.000 -0.013 0.000 0.961 344 F HN 0.006 nan 8.300 nan 0.000 0.508 345 Q N -1.284 118.628 119.800 0.187 0.000 2.466 345 Q HA -0.141 4.200 4.340 0.001 0.000 0.248 345 Q C 0.649 176.742 176.000 0.155 0.000 0.791 345 Q CA 0.867 56.756 55.803 0.144 0.000 1.225 345 Q CB -1.878 26.932 28.738 0.121 0.000 1.418 345 Q HN 0.615 nan 8.270 nan 0.000 0.662 346 G N -0.438 108.489 108.800 0.211 0.000 2.641 346 G HA2 0.567 4.527 3.960 0.001 0.000 0.239 346 G HA3 0.567 4.527 3.960 0.001 0.000 0.239 346 G C -0.632 174.387 174.900 0.198 0.000 1.402 346 G CA 0.464 45.691 45.100 0.211 0.000 1.046 346 G HN 0.105 nan 8.290 nan 0.000 0.565 347 D N -2.121 118.425 120.400 0.244 0.000 2.685 347 D HA 0.327 4.968 4.640 0.001 0.000 0.236 347 D C -1.679 174.743 176.300 0.203 0.000 1.233 347 D CA -0.508 53.623 54.000 0.218 0.000 0.760 347 D CB 1.752 42.690 40.800 0.231 0.000 1.410 347 D HN 0.303 nan 8.370 nan 0.000 0.439 348 L N 2.385 123.690 121.223 0.138 0.000 2.356 348 L HA 0.620 4.960 4.340 0.001 0.000 0.277 348 L C -0.966 175.969 176.870 0.109 0.000 0.996 348 L CA -0.445 54.461 54.840 0.111 0.000 0.822 348 L CB 1.043 43.188 42.059 0.144 0.000 1.256 348 L HN 0.382 nan 8.230 nan 0.000 0.413 349 N N 4.531 123.305 118.700 0.124 0.000 2.229 349 N HA 0.619 5.360 4.740 0.001 0.000 0.298 349 N C -1.652 173.986 175.510 0.213 0.000 1.114 349 N CA -0.782 52.372 53.050 0.173 0.000 0.776 349 N CB 2.384 40.986 38.487 0.192 0.000 1.501 349 N HN 0.374 nan 8.380 nan 0.000 0.474 350 L N 2.397 123.788 121.223 0.280 0.000 2.341 350 L HA 0.530 4.871 4.340 0.001 0.000 0.278 350 L C -1.392 175.635 176.870 0.263 0.000 1.005 350 L CA -0.990 53.962 54.840 0.188 0.000 0.818 350 L CB 0.793 42.948 42.059 0.160 0.000 1.259 350 L HN 0.654 nan 8.230 nan 0.000 0.418 351 Y N 0.805 121.133 120.300 0.046 0.000 2.329 351 Y HA 0.684 5.235 4.550 0.001 0.000 0.328 351 Y C -0.407 175.509 175.900 0.026 0.000 0.992 351 Y CA -0.932 57.191 58.100 0.039 0.000 1.151 351 Y CB 1.443 39.925 38.460 0.036 0.000 1.150 351 Y HN 0.416 nan 8.280 nan 0.000 0.450 352 S N 3.803 119.557 115.700 0.090 0.000 2.681 352 S HA 0.713 5.183 4.470 0.001 0.000 0.299 352 S C -0.900 173.737 174.600 0.061 0.000 1.113 352 S CA -0.878 57.329 58.200 0.011 0.000 1.013 352 S CB 0.762 63.953 63.200 -0.014 0.000 1.076 352 S HN 0.732 nan 8.310 nan 0.000 0.534 353 L N 3.252 124.505 121.223 0.050 0.000 2.445 353 L HA 0.345 4.685 4.340 0.001 0.000 0.252 353 L C 0.311 177.217 176.870 0.060 0.000 1.105 353 L CA -0.433 54.457 54.840 0.084 0.000 0.943 353 L CB 0.941 43.090 42.059 0.151 0.000 1.277 353 L HN 0.587 nan 8.230 nan 0.000 0.465 354 S N 1.459 117.178 115.700 0.031 0.000 2.673 354 S HA 0.227 4.697 4.470 0.001 0.000 0.308 354 S C 1.239 175.852 174.600 0.023 0.000 1.246 354 S CA 1.373 59.576 58.200 0.006 0.000 1.077 354 S CB 0.131 63.335 63.200 0.007 0.000 0.814 354 S HN 1.025 nan 8.310 nan 0.000 0.503 355 G N 3.374 112.172 108.800 -0.004 0.000 2.176 355 G HA2 -0.261 3.700 3.960 0.001 0.000 0.232 355 G HA3 -0.261 3.700 3.960 0.001 0.000 0.232 355 G C 0.027 175.006 174.900 0.133 0.000 0.986 355 G CA 0.501 45.625 45.100 0.041 0.000 0.643 355 G HN 0.800 nan 8.290 nan 0.000 0.522 356 Y N -0.314 119.941 120.300 -0.075 0.000 3.261 356 Y HA 0.515 5.066 4.550 0.001 0.000 0.157 356 Y C 1.250 177.108 175.900 -0.071 0.000 0.889 356 Y CA 1.643 59.722 58.100 -0.035 0.000 1.869 356 Y CB 0.344 38.799 38.460 -0.007 0.000 1.379 356 Y HN 0.769 nan 8.280 nan 0.000 0.306 357 G N -0.551 108.175 108.800 -0.123 0.000 2.731 357 G HA2 0.517 4.478 3.960 0.001 0.000 0.309 357 G HA3 0.517 4.478 3.960 0.001 0.000 0.309 357 G C -1.606 173.230 174.900 -0.106 0.000 1.273 357 G CA -0.338 44.627 45.100 -0.225 0.000 0.798 357 G HN 0.090 nan 8.290 nan 0.000 0.509 358 T N 0.869 115.340 114.554 -0.138 0.000 2.933 358 T HA 0.552 4.902 4.350 0.001 0.000 0.305 358 T C -1.912 172.651 174.700 -0.229 0.000 1.092 358 T CA -0.531 61.475 62.100 -0.157 0.000 1.008 358 T CB 2.027 70.807 68.868 -0.147 0.000 1.102 358 T HN 0.336 nan 8.240 nan 0.000 0.469 359 D N 2.179 122.338 120.400 -0.400 0.000 2.349 359 D HA 0.587 5.227 4.640 0.001 0.000 0.232 359 D C -0.564 175.442 176.300 -0.490 0.000 1.071 359 D CA -0.227 53.419 54.000 -0.590 0.000 0.832 359 D CB 1.641 41.685 40.800 -1.260 0.000 1.086 359 D HN 0.672 nan 8.370 nan 0.000 0.504 360 A N 3.217 125.867 122.820 -0.284 0.000 2.304 360 A HA 0.702 5.022 4.320 0.001 0.000 0.323 360 A C -0.447 177.039 177.584 -0.163 0.000 1.195 360 A CA -0.673 51.257 52.037 -0.179 0.000 0.826 360 A CB 0.694 19.595 19.000 -0.165 0.000 1.184 360 A HN 0.634 nan 8.150 nan 0.000 0.496 361 I N 2.740 123.240 120.570 -0.117 0.000 2.533 361 I HA 0.565 4.736 4.170 0.001 0.000 0.290 361 I C -1.385 174.555 176.117 -0.295 0.000 1.056 361 I CA -0.999 60.178 61.300 -0.205 0.000 1.057 361 I CB 1.505 39.398 38.000 -0.179 0.000 1.240 361 I HN 0.606 nan 8.210 nan 0.000 0.423 362 I N 7.245 127.622 120.570 -0.323 0.000 2.412 362 I HA 0.317 4.487 4.170 0.001 0.000 0.296 362 I C -1.358 174.558 176.117 -0.334 0.000 0.987 362 I CA -0.580 60.575 61.300 -0.242 0.000 1.180 362 I CB 1.389 39.308 38.000 -0.135 0.000 1.340 362 I HN 0.421 nan 8.210 nan 0.000 0.455 363 Y N 6.379 126.688 120.300 0.015 0.000 2.328 363 Y HA 0.607 5.158 4.550 0.001 0.000 0.336 363 Y C -0.338 175.562 175.900 0.000 0.000 0.960 363 Y CA -0.635 57.469 58.100 0.006 0.000 1.134 363 Y CB 1.329 39.803 38.460 0.022 0.000 1.166 363 Y HN 0.259 nan 8.280 nan 0.000 0.464 364 L N 3.714 125.003 121.223 0.109 0.000 2.354 364 L HA 0.550 4.890 4.340 0.001 0.000 0.269 364 L C -0.408 176.498 176.870 0.059 0.000 1.005 364 L CA -1.514 53.344 54.840 0.029 0.000 0.819 364 L CB 1.663 43.590 42.059 -0.222 0.000 1.311 364 L HN 0.354 nan 8.230 nan 0.000 0.423 365 K N 1.245 121.700 120.400 0.092 0.000 2.368 365 K HA 0.232 4.553 4.320 0.001 0.000 0.282 365 K C 0.523 177.153 176.600 0.050 0.000 1.035 365 K CA -0.025 56.305 56.287 0.073 0.000 0.973 365 K CB 1.607 34.163 32.500 0.092 0.000 0.957 365 K HN 0.762 nan 8.250 nan 0.000 0.474 366 A N 4.244 127.082 122.820 0.030 0.000 2.132 366 A HA 0.118 4.439 4.320 0.001 0.000 0.213 366 A C 0.628 178.233 177.584 0.035 0.000 1.154 366 A CA 0.457 52.508 52.037 0.023 0.000 0.753 366 A CB 0.061 19.062 19.000 0.001 0.000 0.826 366 A HN 0.561 nan 8.150 nan 0.000 0.469 367 L N 0.354 121.596 121.223 0.032 0.000 2.307 367 L HA 0.258 4.598 4.340 0.001 0.000 0.284 367 L C 1.606 178.487 176.870 0.018 0.000 1.023 367 L CA -0.157 54.701 54.840 0.030 0.000 0.810 367 L CB 1.792 43.867 42.059 0.027 0.000 1.231 367 L HN 0.326 nan 8.230 nan 0.000 0.423 368 S N -0.183 115.520 115.700 0.004 0.000 2.399 368 S HA -0.176 4.294 4.470 0.001 0.000 0.231 368 S C 1.780 176.367 174.600 -0.022 0.000 1.022 368 S CA 1.133 59.316 58.200 -0.029 0.000 0.983 368 S CB -0.311 62.867 63.200 -0.037 0.000 0.803 368 S HN 0.803 nan 8.310 nan 0.000 0.480 369 S N 1.509 117.208 115.700 -0.001 0.000 2.461 369 S HA 0.072 4.543 4.470 0.001 0.000 0.228 369 S C 1.584 176.196 174.600 0.020 0.000 1.005 369 S CA 0.549 58.753 58.200 0.007 0.000 0.942 369 S CB -0.424 62.781 63.200 0.008 0.000 0.776 369 S HN 0.658 nan 8.310 nan 0.000 0.514 370 E N 1.297 121.511 120.200 0.024 0.000 2.442 370 E HA 0.164 4.514 4.350 0.001 0.000 0.195 370 E C -0.063 176.573 176.600 0.061 0.000 1.030 370 E CA 0.012 56.435 56.400 0.039 0.000 0.869 370 E CB 0.176 29.897 29.700 0.034 0.000 0.857 370 E HN 0.361 nan 8.360 nan 0.000 0.505 371 S N 1.713 117.441 115.700 0.047 0.000 4.139 371 S HA 0.181 4.652 4.470 0.001 0.000 0.215 371 S C 0.136 174.828 174.600 0.153 0.000 1.390 371 S CA 0.109 58.354 58.200 0.075 0.000 0.885 371 S CB -0.405 62.745 63.200 -0.083 0.000 1.560 371 S HN 0.137 nan 8.310 nan 0.000 0.449 372 I N 1.527 122.202 120.570 0.176 0.000 2.488 372 I HA 0.233 4.404 4.170 0.001 0.000 0.299 372 I C 0.676 176.864 176.117 0.118 0.000 0.984 372 I CA -0.827 60.568 61.300 0.158 0.000 1.250 372 I CB 1.048 39.102 38.000 0.090 0.000 1.389 372 I HN 0.293 nan 8.210 nan 0.000 0.488 373 E N 3.714 123.920 120.200 0.011 0.000 2.414 373 E HA -0.011 4.339 4.350 0.001 0.000 0.263 373 E C -0.468 176.078 176.600 -0.089 0.000 1.000 373 E CA 0.054 56.303 56.400 -0.252 0.000 0.914 373 E CB 0.631 30.245 29.700 -0.144 0.000 0.948 373 E HN 0.230 nan 8.360 nan 0.000 0.444 374 K N 4.442 124.789 120.400 -0.088 0.000 2.299 374 K HA 0.260 4.581 4.320 0.001 0.000 0.268 374 K C -1.300 175.330 176.600 0.052 0.000 1.075 374 K CA -0.151 56.146 56.287 0.016 0.000 0.936 374 K CB 0.119 32.640 32.500 0.035 0.000 1.228 374 K HN 0.352 nan 8.250 nan 0.000 0.454 375 L N 5.742 126.988 121.223 0.038 0.000 2.346 375 L HA 0.620 4.960 4.340 0.001 0.000 0.274 375 L C -1.901 174.973 176.870 0.006 0.000 1.007 375 L CA -2.319 52.536 54.840 0.025 0.000 0.818 375 L CB 1.627 43.708 42.059 0.036 0.000 1.284 375 L HN 0.619 nan 8.230 nan 0.000 0.424 376 P HA 0.262 nan 4.420 nan 0.000 0.275 376 P C -1.015 176.301 177.300 0.025 0.000 1.228 376 P CA -0.286 62.801 63.100 -0.022 0.000 0.786 376 P CB 1.703 33.353 31.700 -0.083 0.000 0.927 377 V N 3.194 123.147 119.914 0.064 0.000 2.604 377 V HA 0.306 4.427 4.120 0.001 0.000 0.305 377 V C -0.334 175.867 176.094 0.178 0.000 1.043 377 V CA -0.696 61.667 62.300 0.105 0.000 0.888 377 V CB 1.652 33.524 31.823 0.082 0.000 0.995 377 V HN 0.462 nan 8.190 nan 0.000 0.429 378 F N 6.722 126.697 119.950 0.043 0.000 2.411 378 F HA 0.693 5.221 4.527 0.001 0.000 0.350 378 F C 0.130 175.971 175.800 0.068 0.000 1.114 378 F CA -0.247 57.794 58.000 0.068 0.000 1.135 378 F CB 0.504 39.539 39.000 0.058 0.000 1.120 378 F HN 0.811 nan 8.300 nan 0.000 0.495 379 N N 2.888 121.286 118.700 -0.504 0.000 3.339 379 N HA 0.175 4.915 4.740 0.001 0.000 0.275 379 N C -0.029 175.316 175.510 -0.274 0.000 1.514 379 N CA -0.821 52.001 53.050 -0.379 0.000 0.879 379 N CB 0.565 38.984 38.487 -0.113 0.000 1.557 379 N HN 0.202 nan 8.380 nan 0.000 0.524 380 K N -0.069 120.257 120.400 -0.122 0.000 2.071 380 K HA -0.207 4.113 4.320 0.001 0.000 0.217 380 K C 1.736 178.391 176.600 0.091 0.000 1.054 380 K CA 2.413 58.719 56.287 0.033 0.000 0.937 380 K CB -1.055 31.457 32.500 0.020 0.000 0.719 380 K HN 0.504 nan 8.250 nan 0.000 0.454 381 S N 0.059 115.790 115.700 0.052 0.000 2.380 381 S HA -0.155 4.315 4.470 0.001 0.000 0.217 381 S C 2.125 176.814 174.600 0.149 0.000 1.036 381 S CA 1.453 59.705 58.200 0.086 0.000 1.050 381 S CB -0.763 62.485 63.200 0.080 0.000 1.016 381 S HN 0.420 nan 8.310 nan 0.000 0.419 382 A N 0.647 123.559 122.820 0.154 0.000 1.958 382 A HA -0.151 4.169 4.320 0.001 0.000 0.221 382 A C 2.094 179.857 177.584 0.299 0.000 1.178 382 A CA 2.067 54.251 52.037 0.244 0.000 0.642 382 A CB -1.242 17.910 19.000 0.254 0.000 0.816 382 A HN 0.774 nan 8.150 nan 0.000 0.453 383 F N 0.411 120.385 119.950 0.040 0.000 2.161 383 F HA -0.121 4.407 4.527 0.001 0.000 0.300 383 F C 1.576 177.448 175.800 0.119 0.000 1.089 383 F CA 1.685 59.726 58.000 0.069 0.000 1.282 383 F CB -0.011 38.905 39.000 -0.140 0.000 1.010 383 F HN 0.130 nan 8.300 nan 0.000 0.485 384 K N 1.240 121.543 120.400 -0.161 0.000 3.358 384 K HA -0.000 4.320 4.320 0.001 0.000 0.297 384 K C -0.472 176.017 176.600 -0.185 0.000 1.064 384 K CA 0.010 56.119 56.287 -0.298 0.000 1.144 384 K CB -0.637 31.779 32.500 -0.140 0.000 1.289 384 K HN 0.462 nan 8.250 nan 0.000 0.372 395 W N 1.284 122.579 121.300 -0.009 0.000 2.719 395 W HA 0.641 5.301 4.660 -0.000 0.000 0.352 395 W C 0.373 176.889 176.519 -0.005 0.000 1.085 395 W CA -0.777 56.565 57.345 -0.006 0.000 1.187 395 W CB 1.013 30.470 29.460 -0.004 0.000 1.417 395 W HN 0.156 nan 8.180 nan 0.000 0.557 396 C N 0.000 119.435 119.300 0.226 0.000 2.653 396 C HA 0.000 4.460 4.460 0.001 0.000 0.325 396 C CA 0.000 59.095 59.018 0.128 0.000 1.963 396 C CB 0.000 27.799 27.740 0.099 0.000 2.134 396 C HN 0.000 nan 8.230 nan 0.000 0.568