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 3inn_1_A DATA FIRST_RESID 0 DATA SEQUENCE SMQIIHTIEE LRQALAPARQ QGKKIGFVPT MGYLHKGHLE LVRRARVEND DATA SEQUENCE VTLVSIFVNP LQFGANEDLG RYPRDLERDA GLLHDAQVDY LFAPTVSDMY DATA SEQUENCE PRPMQTVVDV PPLGNQIEGE ARPGHFAGVA TVVSKLFNIV GPDAAYFGEK DATA SEQUENCE DFQQLVIIRR MVDDMAIPVR IVGVETVRED DGLACSSRNV YLTPEQRRAA DATA SEQUENCE IIVPQALDEA DRLYRSGMDD PDALEAAIRT FIGRQPLAVP EVIAIRDPET DATA SEQUENCE LERLPALQGR PILVALFVRV GATRLLDNRV IGH 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.596 174.600 -0.007 0.000 1.055 0 S CA 0.000 58.220 58.200 0.033 0.000 1.107 0 S CB 0.000 nan 63.200 nan 0.000 0.593 1 M N 2.343 121.968 119.600 0.041 0.000 2.219 1 M HA 0.288 4.768 4.480 0.000 0.000 0.353 1 M C -0.398 175.831 176.300 -0.120 0.000 1.304 1 M CA 0.247 55.455 55.300 -0.154 0.000 1.115 1 M CB 0.283 32.670 32.600 -0.354 0.000 1.664 1 M HN 0.728 nan 8.290 nan 0.000 0.459 2 Q N 5.199 124.905 119.800 -0.156 0.000 2.278 2 Q HA 0.478 4.818 4.340 0.000 0.000 0.257 2 Q C -1.096 174.906 176.000 0.004 0.000 0.928 2 Q CA -0.267 55.520 55.803 -0.028 0.000 0.932 2 Q CB 1.734 30.506 28.738 0.056 0.000 1.221 2 Q HN 0.698 nan 8.270 nan 0.000 0.434 3 I N 4.344 124.898 120.570 -0.026 0.000 2.304 3 I HA 0.329 4.499 4.170 0.000 0.000 0.291 3 I C -0.322 175.681 176.117 -0.191 0.000 1.018 3 I CA -0.243 60.995 61.300 -0.103 0.000 1.260 3 I CB 0.548 38.483 38.000 -0.108 0.000 1.390 3 I HN 0.435 nan 8.210 nan 0.000 0.475 4 I N 5.669 126.128 120.570 -0.185 0.000 2.569 4 I HA 0.289 4.459 4.170 0.000 0.000 0.296 4 I C 0.496 176.517 176.117 -0.161 0.000 1.028 4 I CA -0.615 60.609 61.300 -0.127 0.000 1.082 4 I CB 1.998 40.028 38.000 0.050 0.000 1.264 4 I HN 0.605 nan 8.210 nan 0.000 0.429 5 H N 2.313 121.479 119.070 0.161 0.000 3.046 5 H HA 0.145 4.702 4.556 0.000 0.000 0.262 5 H C 0.376 175.794 175.328 0.150 0.000 1.044 5 H CA 0.258 56.357 56.048 0.084 0.000 1.209 5 H CB 1.101 30.877 29.762 0.024 0.000 1.507 5 H HN 0.622 nan 8.280 nan 0.000 0.507 6 T N -2.138 112.605 114.554 0.316 0.000 2.908 6 T HA 0.395 4.745 4.350 0.000 0.000 0.290 6 T C 1.360 176.149 174.700 0.149 0.000 1.034 6 T CA -0.718 61.518 62.100 0.228 0.000 1.010 6 T CB 1.819 70.751 68.868 0.106 0.000 1.068 6 T HN -0.087 nan 8.240 nan 0.000 0.481 7 I N 1.219 121.826 120.570 0.061 0.000 2.179 7 I HA -0.026 4.144 4.170 0.000 0.000 0.242 7 I C 3.293 179.324 176.117 -0.144 0.000 1.088 7 I CA 2.135 63.362 61.300 -0.122 0.000 1.357 7 I CB -0.749 37.202 38.000 -0.082 0.000 1.051 7 I HN 0.995 nan 8.210 nan 0.000 0.409 8 E N 0.925 121.081 120.200 -0.072 0.000 2.031 8 E HA -0.327 4.023 4.350 0.000 0.000 0.193 8 E C 2.026 178.578 176.600 -0.080 0.000 0.994 8 E CA 1.692 58.050 56.400 -0.069 0.000 0.800 8 E CB -0.941 28.738 29.700 -0.035 0.000 0.752 8 E HN 0.671 nan 8.360 nan 0.000 0.447 9 E N -0.596 119.575 120.200 -0.049 0.000 2.097 9 E HA -0.180 4.171 4.350 0.000 0.000 0.196 9 E C 2.191 178.721 176.600 -0.117 0.000 1.000 9 E CA 1.382 57.754 56.400 -0.047 0.000 0.804 9 E CB -0.181 29.526 29.700 0.010 0.000 0.740 9 E HN 0.388 nan 8.360 nan 0.000 0.454 10 L N 1.150 122.260 121.223 -0.188 0.000 2.017 10 L HA -0.141 4.199 4.340 0.000 0.000 0.208 10 L C 2.370 179.030 176.870 -0.350 0.000 1.073 10 L CA 1.726 56.362 54.840 -0.340 0.000 0.745 10 L CB -0.303 41.407 42.059 -0.581 0.000 0.894 10 L HN 0.016 nan 8.230 nan 0.000 0.432 11 R N -1.121 119.209 120.500 -0.284 0.000 2.096 11 R HA -0.176 4.164 4.340 0.000 0.000 0.235 11 R C 2.256 178.447 176.300 -0.182 0.000 1.127 11 R CA 1.730 57.691 56.100 -0.232 0.000 0.968 11 R CB -0.342 29.850 30.300 -0.180 0.000 0.861 11 R HN 0.546 nan 8.270 nan 0.000 0.440 12 Q N -0.148 119.565 119.800 -0.145 0.000 2.084 12 Q HA -0.102 4.239 4.340 0.000 0.000 0.202 12 Q C 2.207 178.140 176.000 -0.111 0.000 0.978 12 Q CA 1.496 57.238 55.803 -0.102 0.000 0.844 12 Q CB -0.112 28.586 28.738 -0.067 0.000 0.898 12 Q HN 0.372 nan 8.270 nan 0.000 0.426 13 A N 0.609 123.332 122.820 -0.162 0.000 1.933 13 A HA -0.137 4.183 4.320 0.000 0.000 0.218 13 A C 1.934 179.372 177.584 -0.244 0.000 1.175 13 A CA 1.156 53.086 52.037 -0.179 0.000 0.628 13 A CB -0.412 18.411 19.000 -0.295 0.000 0.814 13 A HN 0.293 nan 8.150 nan 0.000 0.444 14 L N -1.327 119.705 121.223 -0.319 0.000 2.375 14 L HA 0.075 4.415 4.340 0.000 0.000 0.215 14 L C 2.876 179.666 176.870 -0.133 0.000 1.108 14 L CA 0.502 55.185 54.840 -0.261 0.000 0.830 14 L CB -0.370 41.501 42.059 -0.314 0.000 0.959 14 L HN 0.376 nan 8.230 nan 0.000 0.457 15 A N 1.304 124.054 122.820 -0.116 0.000 1.927 15 A HA -0.166 4.154 4.320 0.000 0.000 0.220 15 A C -0.099 177.457 177.584 -0.047 0.000 1.185 15 A CA 1.956 53.946 52.037 -0.078 0.000 0.639 15 A CB -1.721 17.238 19.000 -0.069 0.000 0.820 15 A HN 0.281 nan 8.150 nan 0.000 0.451 16 P HA -0.054 nan 4.420 nan 0.000 0.214 16 P C 1.799 179.095 177.300 -0.006 0.000 1.162 16 P CA 1.861 64.953 63.100 -0.012 0.000 0.874 16 P CB -0.260 31.441 31.700 0.002 0.000 0.784 17 A N 0.259 123.080 122.820 0.002 0.000 1.917 17 A HA -0.264 4.056 4.320 0.000 0.000 0.219 17 A C 2.460 180.040 177.584 -0.006 0.000 1.182 17 A CA 2.005 54.047 52.037 0.010 0.000 0.633 17 A CB -1.325 17.693 19.000 0.031 0.000 0.819 17 A HN 0.046 nan 8.150 nan 0.000 0.448 18 R N -1.114 119.371 120.500 -0.025 0.000 2.092 18 R HA -0.156 4.184 4.340 0.000 0.000 0.231 18 R C 2.412 178.697 176.300 -0.025 0.000 1.119 18 R CA 1.518 57.598 56.100 -0.032 0.000 0.970 18 R CB -0.245 30.023 30.300 -0.053 0.000 0.864 18 R HN 0.610 nan 8.270 nan 0.000 0.440 19 Q N 0.516 120.302 119.800 -0.023 0.000 2.119 19 Q HA -0.159 4.181 4.340 0.000 0.000 0.201 19 Q C 1.618 177.611 176.000 -0.012 0.000 0.972 19 Q CA 2.178 57.970 55.803 -0.018 0.000 0.847 19 Q CB -0.016 28.712 28.738 -0.018 0.000 0.903 19 Q HN 0.577 nan 8.270 nan 0.000 0.433 20 Q N -0.185 119.611 119.800 -0.007 0.000 2.387 20 Q HA 0.267 4.607 4.340 0.000 0.000 0.211 20 Q C 1.254 177.253 176.000 -0.002 0.000 0.952 20 Q CA 0.946 56.748 55.803 -0.003 0.000 0.957 20 Q CB -0.898 27.842 28.738 0.002 0.000 1.002 20 Q HN 0.666 nan 8.270 nan 0.000 0.502 21 G N -1.709 107.088 108.800 -0.005 0.000 2.168 21 G HA2 -0.062 3.898 3.960 0.000 0.000 0.257 21 G HA3 -0.062 3.898 3.960 0.000 0.000 0.257 21 G C 0.518 175.419 174.900 0.002 0.000 0.997 21 G CA 1.061 46.159 45.100 -0.004 0.000 0.708 21 G HN 1.469 nan 8.290 nan 0.000 0.520 22 K N 0.409 120.812 120.400 0.005 0.000 2.326 22 K HA 0.607 4.927 4.320 0.000 0.000 0.275 22 K C 0.612 177.222 176.600 0.017 0.000 1.018 22 K CA 0.221 56.517 56.287 0.014 0.000 0.962 22 K CB 0.389 32.902 32.500 0.021 0.000 0.953 22 K HN 0.507 nan 8.250 nan 0.000 0.475 23 K N 1.321 121.737 120.400 0.027 0.000 2.297 23 K HA 0.351 4.672 4.320 0.000 0.000 0.286 23 K C -0.554 176.078 176.600 0.054 0.000 1.053 23 K CA -0.163 56.146 56.287 0.036 0.000 0.940 23 K CB 0.602 33.128 32.500 0.044 0.000 1.019 23 K HN 0.572 nan 8.250 nan 0.000 0.475 24 I N 1.890 122.493 120.570 0.054 0.000 2.339 24 I HA 0.239 4.409 4.170 0.000 0.000 0.290 24 I C 0.524 176.722 176.117 0.136 0.000 0.994 24 I CA -0.432 60.914 61.300 0.077 0.000 1.191 24 I CB 1.854 39.870 38.000 0.028 0.000 1.343 24 I HN 0.593 nan 8.210 nan 0.000 0.458 25 G N 5.603 114.518 108.800 0.192 0.000 2.416 25 G HA2 0.639 4.599 3.960 0.000 0.000 0.329 25 G HA3 0.639 4.599 3.960 0.000 0.000 0.329 25 G C -1.616 173.502 174.900 0.364 0.000 1.173 25 G CA -0.275 45.020 45.100 0.326 0.000 0.929 25 G HN 0.346 nan 8.290 nan 0.000 0.475 26 F N 2.858 122.963 119.950 0.258 0.000 2.539 26 F HA 0.623 5.151 4.527 0.001 0.000 0.318 26 F C -1.157 174.753 175.800 0.184 0.000 1.135 26 F CA -1.570 56.537 58.000 0.179 0.000 0.915 26 F CB 2.340 41.439 39.000 0.165 0.000 1.176 26 F HN 0.317 nan 8.300 nan 0.000 0.440 27 V N 8.145 127.887 119.914 -0.286 0.000 2.325 27 V HA 0.401 4.521 4.120 0.000 0.000 0.280 27 V C -2.346 173.353 176.094 -0.658 0.000 1.016 27 V CA -1.577 60.457 62.300 -0.443 0.000 0.818 27 V CB 1.334 33.054 31.823 -0.171 0.000 1.019 27 V HN 0.578 nan 8.190 nan 0.000 0.434 28 P HA 0.401 nan 4.420 nan 0.000 0.286 28 P C -0.339 176.812 177.300 -0.248 0.000 1.269 28 P CA 0.158 62.921 63.100 -0.561 0.000 0.787 28 P CB 1.524 32.898 31.700 -0.543 0.000 0.920 29 T N -0.695 113.803 114.554 -0.092 0.000 2.841 29 T HA 0.507 4.857 4.350 0.000 0.000 0.296 29 T C 0.546 175.251 174.700 0.008 0.000 1.166 29 T CA -0.863 61.200 62.100 -0.062 0.000 1.007 29 T CB 1.123 69.844 68.868 -0.244 0.000 1.253 29 T HN 0.198 nan 8.240 nan 0.000 0.511 30 M N 1.361 120.985 119.600 0.041 0.000 2.560 30 M HA 0.366 4.846 4.480 0.000 0.000 0.297 30 M C 1.183 177.564 176.300 0.134 0.000 1.201 30 M CA 0.157 55.498 55.300 0.068 0.000 0.973 30 M CB -0.314 32.300 32.600 0.023 0.000 1.401 30 M HN 1.237 nan 8.290 nan 0.000 0.497 31 G N 0.493 109.287 108.800 -0.010 0.000 2.693 31 G HA2 -0.323 3.637 3.960 0.000 0.000 0.226 31 G HA3 -0.323 3.637 3.960 0.000 0.000 0.226 31 G C -0.387 174.580 174.900 0.111 0.000 1.354 31 G CA -0.337 44.759 45.100 -0.007 0.000 0.873 31 G HN 0.553 nan 8.290 nan 0.000 0.562 32 Y N -1.483 118.801 120.300 -0.027 0.000 2.987 32 Y HA -0.141 4.409 4.550 0.000 0.000 0.177 32 Y C 0.991 176.882 175.900 -0.016 0.000 1.560 32 Y CA 0.800 58.896 58.100 -0.007 0.000 0.893 32 Y CB -1.201 37.262 38.460 0.004 0.000 1.372 32 Y HN 0.651 nan 8.280 nan 0.000 0.397 33 L N 4.110 125.224 121.223 -0.182 0.000 2.397 33 L HA 0.340 4.680 4.340 0.000 0.000 0.271 33 L C 0.667 177.529 176.870 -0.014 0.000 1.148 33 L CA -0.234 54.512 54.840 -0.157 0.000 0.825 33 L CB 0.656 42.597 42.059 -0.197 0.000 1.117 33 L HN 0.592 nan 8.230 nan 0.000 0.456 34 H N 0.064 119.325 119.070 0.318 0.000 2.869 34 H HA 0.526 5.083 4.556 0.000 0.000 0.342 34 H C 0.649 175.999 175.328 0.036 0.000 1.250 34 H CA -0.472 55.617 56.048 0.069 0.000 1.217 34 H CB 0.574 30.341 29.762 0.008 0.000 1.917 34 H HN 0.285 nan 8.280 nan 0.000 0.586 35 K N 0.231 120.763 120.400 0.221 0.000 2.173 35 K HA -0.115 4.205 4.320 0.000 0.000 0.207 35 K C 2.089 178.768 176.600 0.133 0.000 1.046 35 K CA 1.987 58.345 56.287 0.118 0.000 0.929 35 K CB -1.777 30.756 32.500 0.055 0.000 0.720 35 K HN 0.809 nan 8.250 nan 0.000 0.453 36 G N -0.040 108.905 108.800 0.243 0.000 2.402 36 G HA2 -0.220 3.740 3.960 0.000 0.000 0.216 36 G HA3 -0.220 3.740 3.960 0.000 0.000 0.216 36 G C 1.658 176.584 174.900 0.043 0.000 1.162 36 G CA 1.195 46.373 45.100 0.128 0.000 0.777 36 G HN 0.824 nan 8.290 nan 0.000 0.539 37 H N 0.113 119.206 119.070 0.037 0.000 2.319 37 H HA 0.043 4.599 4.556 0.000 0.000 0.299 37 H C 2.598 177.890 175.328 -0.061 0.000 1.092 37 H CA 1.120 57.111 56.048 -0.096 0.000 1.302 37 H CB -0.107 29.506 29.762 -0.247 0.000 1.373 37 H HN 0.217 nan 8.280 nan 0.000 0.497 38 L N 0.321 121.597 121.223 0.089 0.000 2.191 38 L HA -0.164 4.176 4.340 0.000 0.000 0.212 38 L C 2.453 179.329 176.870 0.009 0.000 1.103 38 L CA 1.046 55.905 54.840 0.031 0.000 0.769 38 L CB -0.153 41.922 42.059 0.026 0.000 0.908 38 L HN 0.303 nan 8.230 nan 0.000 0.438 39 E N 0.738 120.951 120.200 0.022 0.000 2.107 39 E HA -0.149 4.201 4.350 0.000 0.000 0.191 39 E C 2.178 178.769 176.600 -0.015 0.000 0.982 39 E CA 1.052 57.457 56.400 0.007 0.000 0.809 39 E CB -0.161 29.554 29.700 0.025 0.000 0.756 39 E HN 0.371 nan 8.360 nan 0.000 0.459 40 L N -0.350 120.872 121.223 -0.003 0.000 2.042 40 L HA -0.175 4.166 4.340 0.000 0.000 0.210 40 L C 2.398 179.166 176.870 -0.170 0.000 1.076 40 L CA 1.071 55.887 54.840 -0.039 0.000 0.749 40 L CB -0.601 41.464 42.059 0.009 0.000 0.893 40 L HN 0.095 nan 8.230 nan 0.000 0.432 41 V N -0.307 119.540 119.914 -0.113 0.000 2.358 41 V HA -0.265 3.856 4.120 0.000 0.000 0.246 41 V C 2.695 178.693 176.094 -0.159 0.000 1.047 41 V CA 1.679 63.896 62.300 -0.138 0.000 1.035 41 V CB -0.659 31.121 31.823 -0.072 0.000 0.658 41 V HN 0.438 nan 8.190 nan 0.000 0.452 42 R N -0.067 120.369 120.500 -0.107 0.000 2.094 42 R HA -0.195 4.145 4.340 0.000 0.000 0.239 42 R C 2.612 178.833 176.300 -0.132 0.000 1.137 42 R CA 1.623 57.669 56.100 -0.090 0.000 0.943 42 R CB -0.226 30.045 30.300 -0.048 0.000 0.850 42 R HN 0.312 nan 8.270 nan 0.000 0.433 43 R N 0.100 120.501 120.500 -0.165 0.000 2.103 43 R HA -0.147 4.194 4.340 0.000 0.000 0.242 43 R C 2.150 178.201 176.300 -0.414 0.000 1.142 43 R CA 1.625 57.606 56.100 -0.199 0.000 0.960 43 R CB -0.887 29.338 30.300 -0.125 0.000 0.858 43 R HN 0.374 nan 8.270 nan 0.000 0.439 44 A N 0.837 123.206 122.820 -0.752 0.000 1.902 44 A HA -0.159 4.161 4.320 0.000 0.000 0.217 44 A C 2.311 179.747 177.584 -0.248 0.000 1.181 44 A CA 1.396 52.965 52.037 -0.781 0.000 0.623 44 A CB -0.456 18.145 19.000 -0.666 0.000 0.818 44 A HN 0.236 nan 8.150 nan 0.000 0.443 45 R N 0.032 120.425 120.500 -0.178 0.000 2.073 45 R HA -0.124 4.217 4.340 0.000 0.000 0.234 45 R C 2.089 178.360 176.300 -0.048 0.000 1.134 45 R CA 2.061 58.113 56.100 -0.081 0.000 0.952 45 R CB -0.450 29.809 30.300 -0.068 0.000 0.850 45 R HN 0.519 nan 8.270 nan 0.000 0.433 46 V N -1.786 118.098 119.914 -0.050 0.000 2.809 46 V HA -0.049 4.071 4.120 0.000 0.000 0.256 46 V C 1.206 177.306 176.094 0.009 0.000 1.080 46 V CA 1.596 63.887 62.300 -0.016 0.000 1.102 46 V CB -0.296 31.521 31.823 -0.010 0.000 0.705 46 V HN 0.282 nan 8.190 nan 0.000 0.475 47 E N 0.665 120.876 120.200 0.019 0.000 2.472 47 E HA 0.209 4.559 4.350 0.000 0.000 0.196 47 E C -0.069 176.579 176.600 0.080 0.000 1.033 47 E CA -0.023 56.422 56.400 0.075 0.000 0.886 47 E CB 0.195 29.993 29.700 0.163 0.000 0.944 47 E HN 0.694 nan 8.360 nan 0.000 0.492 48 N N 0.038 118.773 118.700 0.057 0.000 2.357 48 N HA 0.087 4.827 4.740 0.000 0.000 0.284 48 N C -0.338 175.197 175.510 0.041 0.000 1.236 48 N CA -0.440 52.649 53.050 0.064 0.000 0.774 48 N CB 1.824 40.370 38.487 0.098 0.000 1.534 48 N HN -0.139 nan 8.380 nan 0.000 0.478 49 D N 0.064 120.490 120.400 0.043 0.000 2.149 49 D HA 0.014 4.654 4.640 0.000 0.000 0.201 49 D C 0.348 176.673 176.300 0.041 0.000 0.972 49 D CA 1.403 55.423 54.000 0.034 0.000 0.835 49 D CB 0.678 41.498 40.800 0.033 0.000 0.966 49 D HN 0.111 nan 8.370 nan 0.000 0.476 50 V N 0.864 120.816 119.914 0.064 0.000 2.531 50 V HA 0.276 4.397 4.120 0.000 0.000 0.301 50 V C -0.202 175.956 176.094 0.106 0.000 1.034 50 V CA -0.545 61.812 62.300 0.094 0.000 0.865 50 V CB 2.204 34.108 31.823 0.136 0.000 0.995 50 V HN -0.130 nan 8.190 nan 0.000 0.424 51 T N 6.298 120.910 114.554 0.096 0.000 2.779 51 T HA 0.661 5.011 4.350 0.000 0.000 0.280 51 T C -0.676 174.119 174.700 0.159 0.000 0.987 51 T CA -0.229 61.929 62.100 0.096 0.000 0.966 51 T CB 1.270 70.149 68.868 0.019 0.000 0.933 51 T HN 0.507 nan 8.240 nan 0.000 0.442 52 L N 4.244 125.598 121.223 0.218 0.000 2.381 52 L HA 0.779 5.119 4.340 0.000 0.000 0.274 52 L C -1.270 175.796 176.870 0.327 0.000 0.988 52 L CA -0.736 54.270 54.840 0.277 0.000 0.824 52 L CB 1.311 43.513 42.059 0.238 0.000 1.263 52 L HN 0.392 nan 8.230 nan 0.000 0.410 53 V N 3.259 123.318 119.914 0.241 0.000 2.459 53 V HA 0.557 4.677 4.120 0.000 0.000 0.295 53 V C 0.000 176.256 176.094 0.269 0.000 1.029 53 V CA -0.463 61.947 62.300 0.183 0.000 0.874 53 V CB 1.862 33.714 31.823 0.047 0.000 0.985 53 V HN 0.858 nan 8.190 nan 0.000 0.438 54 S N 5.380 121.269 115.700 0.314 0.000 2.475 54 S HA 0.779 5.249 4.470 0.000 0.000 0.298 54 S C -0.802 173.873 174.600 0.124 0.000 1.119 54 S CA -0.642 57.749 58.200 0.319 0.000 1.085 54 S CB 1.304 64.846 63.200 0.570 0.000 1.028 54 S HN 0.525 nan 8.310 nan 0.000 0.489 55 I N 3.534 124.146 120.570 0.071 0.000 2.411 55 I HA 0.515 4.686 4.170 0.000 0.000 0.284 55 I C -1.441 174.749 176.117 0.121 0.000 1.012 55 I CA -0.490 60.841 61.300 0.052 0.000 1.119 55 I CB 1.302 39.312 38.000 0.016 0.000 1.261 55 I HN 0.727 nan 8.210 nan 0.000 0.448 56 F N 6.975 126.893 119.950 -0.053 0.000 2.722 56 F HA 0.362 4.889 4.527 0.000 0.000 0.336 56 F C -1.092 174.701 175.800 -0.013 0.000 1.216 56 F CA -0.707 57.254 58.000 -0.065 0.000 1.065 56 F CB 1.279 40.217 39.000 -0.104 0.000 1.325 56 F HN -0.016 nan 8.300 nan 0.000 0.524 57 V N 5.324 124.929 119.914 -0.514 0.000 2.370 57 V HA 0.106 4.227 4.120 0.000 0.000 0.257 57 V C 0.128 175.741 176.094 -0.803 0.000 1.064 57 V CA -0.370 61.638 62.300 -0.487 0.000 0.975 57 V CB 0.208 31.813 31.823 -0.362 0.000 1.067 57 V HN 0.654 nan 8.190 nan 0.000 0.485 58 N N 7.744 126.148 118.700 -0.492 0.000 2.402 58 N HA 0.243 4.983 4.740 0.000 0.000 0.252 58 N C -1.582 173.951 175.510 0.037 0.000 1.118 58 N CA -1.844 51.016 53.050 -0.318 0.000 0.945 58 N CB 1.571 40.112 38.487 0.089 0.000 1.147 58 N HN 0.204 nan 8.380 nan 0.000 0.495 59 P HA -0.097 nan 4.420 nan 0.000 0.220 59 P C 1.240 178.623 177.300 0.138 0.000 1.148 59 P CA 0.903 64.035 63.100 0.052 0.000 0.803 59 P CB 0.239 31.933 31.700 -0.011 0.000 0.782 60 L N -0.132 121.143 121.223 0.087 0.000 2.261 60 L HA -0.182 4.158 4.340 0.000 0.000 0.216 60 L C 2.222 179.099 176.870 0.013 0.000 1.114 60 L CA 1.417 56.271 54.840 0.023 0.000 0.777 60 L CB -0.898 41.153 42.059 -0.013 0.000 0.910 60 L HN 0.194 nan 8.230 nan 0.000 0.440 61 Q N -1.048 118.761 119.800 0.015 0.000 2.220 61 Q HA 0.108 4.449 4.340 0.000 0.000 0.205 61 Q C -0.290 175.629 176.000 -0.135 0.000 0.865 61 Q CA -0.153 55.548 55.803 -0.170 0.000 0.960 61 Q CB 0.201 28.700 28.738 -0.398 0.000 1.097 61 Q HN 0.236 nan 8.270 nan 0.000 0.493 62 F N 0.812 120.765 119.950 0.005 0.000 2.458 62 F HA 0.578 5.105 4.527 0.001 0.000 0.336 62 F C 1.001 176.809 175.800 0.012 0.000 1.114 62 F CA -0.867 57.144 58.000 0.017 0.000 0.987 62 F CB 1.598 40.584 39.000 -0.024 0.000 1.130 62 F HN 0.051 nan 8.300 nan 0.000 0.458 63 G N 0.906 109.801 108.800 0.158 0.000 2.634 63 G HA2 0.369 4.330 3.960 0.000 0.000 0.255 63 G HA3 0.369 4.330 3.960 0.000 0.000 0.255 63 G C 0.842 175.804 174.900 0.103 0.000 1.205 63 G CA -0.083 45.077 45.100 0.100 0.000 0.884 63 G HN 0.890 nan 8.290 nan 0.000 0.549 64 A N 0.279 123.136 122.820 0.062 0.000 1.978 64 A HA -0.083 4.237 4.320 0.000 0.000 0.220 64 A C 1.724 179.334 177.584 0.042 0.000 1.170 64 A CA 1.544 53.607 52.037 0.044 0.000 0.636 64 A CB -0.274 18.741 19.000 0.027 0.000 0.810 64 A HN 0.676 nan 8.150 nan 0.000 0.448 65 N N -0.393 118.335 118.700 0.047 0.000 2.389 65 N HA 0.199 4.939 4.740 0.000 0.000 0.260 65 N C 0.049 175.594 175.510 0.058 0.000 1.191 65 N CA -0.140 52.934 53.050 0.040 0.000 0.885 65 N CB 0.570 39.073 38.487 0.026 0.000 1.162 65 N HN 0.586 nan 8.380 nan 0.000 0.512 66 E N 0.337 120.597 120.200 0.100 0.000 3.362 66 E HA 0.092 4.442 4.350 0.000 0.000 0.253 66 E C -0.130 176.566 176.600 0.161 0.000 0.962 66 E CA -0.402 56.087 56.400 0.149 0.000 1.399 66 E CB 0.418 30.244 29.700 0.210 0.000 1.668 66 E HN 0.254 nan 8.360 nan 0.000 0.563 67 D N 0.659 121.232 120.400 0.288 0.000 2.525 67 D HA 0.009 4.650 4.640 0.000 0.000 0.229 67 D C 1.255 177.655 176.300 0.167 0.000 1.202 67 D CA -0.127 54.007 54.000 0.223 0.000 0.828 67 D CB 0.111 41.095 40.800 0.306 0.000 1.008 67 D HN 0.148 nan 8.370 nan 0.000 0.493 68 L N 1.499 122.686 121.223 -0.061 0.000 2.042 68 L HA 0.027 4.367 4.340 0.000 0.000 0.210 68 L C 2.220 178.930 176.870 -0.267 0.000 1.076 68 L CA 2.345 56.843 54.840 -0.568 0.000 0.749 68 L CB -0.855 40.842 42.059 -0.605 0.000 0.893 68 L HN 0.198 nan 8.230 nan 0.000 0.432 69 G N -0.215 108.507 108.800 -0.131 0.000 2.440 69 G HA2 -0.304 3.656 3.960 0.000 0.000 0.218 69 G HA3 -0.304 3.656 3.960 0.000 0.000 0.218 69 G C 1.574 176.446 174.900 -0.047 0.000 1.154 69 G CA 0.879 45.928 45.100 -0.084 0.000 0.767 69 G HN 0.615 nan 8.290 nan 0.000 0.552 70 R N -1.471 119.018 120.500 -0.018 0.000 2.362 70 R HA 0.263 4.603 4.340 0.000 0.000 0.227 70 R C 0.159 176.523 176.300 0.107 0.000 0.905 70 R CA -0.770 55.328 56.100 -0.003 0.000 1.067 70 R CB -0.422 29.822 30.300 -0.093 0.000 1.078 70 R HN 0.229 nan 8.270 nan 0.000 0.516 71 Y N 4.439 124.763 120.300 0.040 0.000 2.810 71 Y HA 0.038 4.588 4.550 0.000 0.000 0.332 71 Y C -1.844 174.044 175.900 -0.020 0.000 1.243 71 Y CA -1.808 56.356 58.100 0.107 0.000 1.537 71 Y CB 0.574 39.065 38.460 0.052 0.000 1.265 71 Y HN 0.151 nan 8.280 nan 0.000 0.572 72 P HA 0.159 nan 4.420 nan 0.000 0.271 72 P C -1.362 175.758 177.300 -0.299 0.000 1.216 72 P CA 0.084 62.848 63.100 -0.560 0.000 0.776 72 P CB 0.810 31.772 31.700 -1.230 0.000 0.881 73 R N 1.741 122.136 120.500 -0.175 0.000 2.574 73 R HA 0.512 4.852 4.340 0.000 0.000 0.288 73 R C -1.056 175.320 176.300 0.126 0.000 1.004 73 R CA -0.573 55.557 56.100 0.050 0.000 0.895 73 R CB 1.711 32.039 30.300 0.047 0.000 1.191 73 R HN 0.350 nan 8.270 nan 0.000 0.444 74 D N 3.419 123.955 120.400 0.227 0.000 2.634 74 D HA 0.033 4.674 4.640 0.000 0.000 0.236 74 D C -0.291 176.088 176.300 0.131 0.000 1.323 74 D CA -0.324 53.790 54.000 0.189 0.000 0.884 74 D CB 1.206 42.169 40.800 0.272 0.000 1.496 74 D HN 0.364 nan 8.370 nan 0.000 0.525 75 L N 2.829 124.110 121.223 0.096 0.000 2.109 75 L HA 0.121 4.462 4.340 0.000 0.000 0.207 75 L C 2.036 178.944 176.870 0.064 0.000 1.086 75 L CA 1.887 56.772 54.840 0.075 0.000 0.760 75 L CB -0.223 41.881 42.059 0.076 0.000 0.910 75 L HN 0.493 nan 8.230 nan 0.000 0.437 76 E N -0.420 119.821 120.200 0.068 0.000 2.049 76 E HA -0.335 4.016 4.350 0.000 0.000 0.198 76 E C 2.420 179.053 176.600 0.055 0.000 1.007 76 E CA 1.647 58.086 56.400 0.064 0.000 0.809 76 E CB -0.158 29.577 29.700 0.058 0.000 0.749 76 E HN 0.462 nan 8.360 nan 0.000 0.450 77 R N 0.265 120.793 120.500 0.046 0.000 2.070 77 R HA -0.163 4.177 4.340 0.000 0.000 0.233 77 R C 1.974 178.275 176.300 0.001 0.000 1.137 77 R CA 2.034 58.146 56.100 0.019 0.000 0.945 77 R CB -0.153 30.147 30.300 0.001 0.000 0.845 77 R HN 0.184 nan 8.270 nan 0.000 0.430 78 D N 0.256 120.654 120.400 -0.003 0.000 2.149 78 D HA -0.204 4.436 4.640 0.000 0.000 0.194 78 D C 1.683 177.972 176.300 -0.018 0.000 1.001 78 D CA 1.781 55.765 54.000 -0.027 0.000 0.849 78 D CB -0.311 40.481 40.800 -0.014 0.000 0.939 78 D HN 0.444 nan 8.370 nan 0.000 0.449 79 A N 0.522 123.347 122.820 0.008 0.000 1.930 79 A HA 0.027 4.347 4.320 0.000 0.000 0.217 79 A C 2.392 180.019 177.584 0.071 0.000 1.175 79 A CA 1.979 54.015 52.037 -0.002 0.000 0.627 79 A CB -0.983 18.034 19.000 0.028 0.000 0.815 79 A HN 0.304 nan 8.150 nan 0.000 0.443 80 G N 0.076 108.945 108.800 0.115 0.000 2.440 80 G HA2 -0.194 3.766 3.960 0.000 0.000 0.218 80 G HA3 -0.194 3.766 3.960 0.000 0.000 0.218 80 G C 1.546 176.502 174.900 0.092 0.000 1.154 80 G CA 1.093 46.276 45.100 0.138 0.000 0.767 80 G HN 0.436 nan 8.290 nan 0.000 0.552 81 L N -0.102 121.141 121.223 0.033 0.000 2.046 81 L HA -0.033 4.307 4.340 0.000 0.000 0.208 81 L C 2.898 179.772 176.870 0.006 0.000 1.077 81 L CA 0.661 55.506 54.840 0.009 0.000 0.747 81 L CB -0.384 41.662 42.059 -0.022 0.000 0.896 81 L HN 0.193 nan 8.230 nan 0.000 0.432 82 L N -1.759 119.454 121.223 -0.016 0.000 2.109 82 L HA -0.169 4.171 4.340 0.000 0.000 0.207 82 L C 2.727 179.573 176.870 -0.040 0.000 1.086 82 L CA 0.650 55.460 54.840 -0.049 0.000 0.760 82 L CB -0.877 41.129 42.059 -0.089 0.000 0.910 82 L HN 0.318 nan 8.230 nan 0.000 0.437 83 H N 0.807 119.862 119.070 -0.025 0.000 2.265 83 H HA -0.212 4.344 4.556 0.000 0.000 0.293 83 H C 1.915 177.226 175.328 -0.029 0.000 1.089 83 H CA 2.144 58.175 56.048 -0.028 0.000 1.244 83 H CB -0.197 29.552 29.762 -0.022 0.000 1.355 83 H HN 0.342 nan 8.280 nan 0.000 0.485 84 D N 0.348 120.820 120.400 0.120 0.000 2.123 84 D HA -0.096 4.545 4.640 0.000 0.000 0.196 84 D C 2.024 178.338 176.300 0.023 0.000 0.992 84 D CA 1.179 55.209 54.000 0.050 0.000 0.833 84 D CB -0.484 40.334 40.800 0.031 0.000 0.954 84 D HN 0.362 nan 8.370 nan 0.000 0.455 85 A N -0.120 122.707 122.820 0.012 0.000 2.248 85 A HA 0.181 4.502 4.320 0.000 0.000 0.210 85 A C 1.492 179.067 177.584 -0.015 0.000 1.174 85 A CA 1.768 53.801 52.037 -0.008 0.000 0.750 85 A CB -0.952 18.037 19.000 -0.019 0.000 0.780 85 A HN 0.328 nan 8.150 nan 0.000 0.478 86 Q N -2.077 117.720 119.800 -0.006 0.000 2.494 86 Q HA -0.135 4.205 4.340 0.000 0.000 0.272 86 Q C 0.156 176.131 176.000 -0.042 0.000 1.145 86 Q CA 0.999 56.792 55.803 -0.018 0.000 0.943 86 Q CB -3.064 25.663 28.738 -0.018 0.000 1.338 86 Q HN 1.051 nan 8.270 nan 0.000 0.492 87 V N 1.505 121.387 119.914 -0.054 0.000 2.637 87 V HA 0.092 4.212 4.120 0.000 0.000 0.296 87 V C 1.330 177.351 176.094 -0.121 0.000 1.046 87 V CA 0.345 62.605 62.300 -0.067 0.000 1.066 87 V CB 1.525 33.311 31.823 -0.061 0.000 0.968 87 V HN 0.731 nan 8.190 nan 0.000 0.483 88 D N 2.201 122.513 120.400 -0.147 0.000 2.120 88 D HA -0.024 4.616 4.640 0.000 0.000 0.202 88 D C -0.199 175.734 176.300 -0.611 0.000 0.972 88 D CA 1.790 55.561 54.000 -0.382 0.000 0.837 88 D CB 0.201 40.772 40.800 -0.382 0.000 0.989 88 D HN 0.588 nan 8.370 nan 0.000 0.469 89 Y N -0.138 120.149 120.300 -0.022 0.000 2.406 89 Y HA 0.374 4.924 4.550 0.000 0.000 0.340 89 Y C -0.481 175.416 175.900 -0.005 0.000 0.975 89 Y CA -1.113 56.974 58.100 -0.022 0.000 1.056 89 Y CB 1.841 40.292 38.460 -0.016 0.000 1.210 89 Y HN -0.238 nan 8.280 nan 0.000 0.448 90 L N 5.030 126.321 121.223 0.113 0.000 2.262 90 L HA 0.491 4.831 4.340 0.000 0.000 0.288 90 L C -1.394 175.562 176.870 0.144 0.000 1.035 90 L CA -0.643 54.246 54.840 0.082 0.000 0.820 90 L CB 0.048 42.088 42.059 -0.031 0.000 1.204 90 L HN 0.505 nan 8.230 nan 0.000 0.424 91 F N 5.909 125.867 119.950 0.013 0.000 2.404 91 F HA 0.616 5.144 4.527 0.000 0.000 0.359 91 F C 0.209 176.007 175.800 -0.004 0.000 1.134 91 F CA -0.951 57.032 58.000 -0.028 0.000 1.160 91 F CB 0.731 39.719 39.000 -0.020 0.000 1.186 91 F HN 0.621 nan 8.300 nan 0.000 0.526 92 A N 8.894 131.545 122.820 -0.281 0.000 3.105 92 A HA 0.473 4.793 4.320 0.000 0.000 0.336 92 A C -2.785 174.694 177.584 -0.174 0.000 1.042 92 A CA -1.294 50.621 52.037 -0.203 0.000 0.851 92 A CB -0.534 18.447 19.000 -0.032 0.000 1.068 92 A HN 0.471 nan 8.150 nan 0.000 0.477 93 P HA 0.284 nan 4.420 nan 0.000 0.281 93 P C 0.426 177.677 177.300 -0.082 0.000 1.249 93 P CA 0.201 63.084 63.100 -0.363 0.000 0.810 93 P CB 1.183 32.416 31.700 -0.778 0.000 1.008 94 T N -1.865 112.680 114.554 -0.014 0.000 2.788 94 T HA 0.120 4.470 4.350 0.000 0.000 0.287 94 T C 1.544 176.324 174.700 0.133 0.000 1.007 94 T CA -0.577 61.568 62.100 0.074 0.000 1.005 94 T CB -0.121 68.763 68.868 0.026 0.000 1.012 94 T HN 0.081 nan 8.240 nan 0.000 0.530 95 V N 1.660 121.729 119.914 0.257 0.000 2.317 95 V HA -0.213 3.908 4.120 0.000 0.000 0.251 95 V C 3.047 179.234 176.094 0.156 0.000 1.065 95 V CA 2.517 65.003 62.300 0.311 0.000 1.049 95 V CB -1.317 30.659 31.823 0.255 0.000 0.651 95 V HN 1.029 nan 8.190 nan 0.000 0.450 96 S N -0.450 115.304 115.700 0.091 0.000 2.382 96 S HA -0.201 4.269 4.470 0.000 0.000 0.228 96 S C 1.691 176.300 174.600 0.015 0.000 1.027 96 S CA 1.527 59.761 58.200 0.057 0.000 0.991 96 S CB -0.370 62.851 63.200 0.036 0.000 0.823 96 S HN 0.674 nan 8.310 nan 0.000 0.469 97 D N 0.384 120.767 120.400 -0.028 0.000 2.194 97 D HA 0.043 4.684 4.640 0.000 0.000 0.204 97 D C 1.726 177.940 176.300 -0.143 0.000 0.964 97 D CA 0.742 54.708 54.000 -0.057 0.000 0.846 97 D CB -0.046 40.723 40.800 -0.052 0.000 0.962 97 D HN 0.306 nan 8.370 nan 0.000 0.490 98 M N -0.342 119.070 119.600 -0.314 0.000 2.325 98 M HA -0.024 4.456 4.480 0.000 0.000 0.265 98 M C 0.078 176.079 176.300 -0.498 0.000 1.094 98 M CA 0.927 55.856 55.300 -0.618 0.000 1.161 98 M CB 0.009 31.776 32.600 -1.389 0.000 1.358 98 M HN -0.093 nan 8.290 nan 0.000 0.446 99 Y N 0.322 120.617 120.300 -0.008 0.000 2.658 99 Y HA 0.321 4.871 4.550 0.000 0.000 0.362 99 Y C -1.590 174.327 175.900 0.029 0.000 1.017 99 Y CA -2.984 55.136 58.100 0.033 0.000 1.134 99 Y CB -0.388 38.121 38.460 0.081 0.000 1.144 99 Y HN 0.151 nan 8.280 nan 0.000 0.655 100 P HA -0.079 nan 4.420 nan 0.000 0.222 100 P C 0.121 177.472 177.300 0.084 0.000 1.147 100 P CA 1.062 64.212 63.100 0.083 0.000 0.790 100 P CB 0.804 32.534 31.700 0.049 0.000 0.780 101 R N -0.700 119.859 120.500 0.098 0.000 2.854 101 R HA 0.513 4.854 4.340 0.000 0.000 0.271 101 R C -2.618 173.722 176.300 0.066 0.000 0.994 101 R CA -2.360 53.781 56.100 0.068 0.000 0.945 101 R CB 0.884 31.214 30.300 0.051 0.000 1.194 101 R HN -0.154 nan 8.270 nan 0.000 0.476 102 P HA 0.006 nan 4.420 nan 0.000 0.264 102 P C -0.504 176.786 177.300 -0.018 0.000 1.193 102 P CA 0.322 63.416 63.100 -0.009 0.000 0.763 102 P CB 0.500 32.192 31.700 -0.013 0.000 0.810 103 M N 3.206 122.762 119.600 -0.073 0.000 2.238 103 M HA 0.012 4.492 4.480 0.000 0.000 0.350 103 M C 1.132 177.409 176.300 -0.038 0.000 1.321 103 M CA 1.045 56.313 55.300 -0.055 0.000 1.097 103 M CB 0.456 32.972 32.600 -0.140 0.000 1.713 103 M HN 0.479 nan 8.290 nan 0.000 0.455 104 Q N 0.702 120.497 119.800 -0.010 0.000 2.281 104 Q HA 0.133 4.474 4.340 0.000 0.000 0.215 104 Q C -0.208 175.791 176.000 -0.002 0.000 0.867 104 Q CA 0.318 56.117 55.803 -0.007 0.000 0.940 104 Q CB 0.781 29.519 28.738 0.000 0.000 1.111 104 Q HN 0.670 nan 8.270 nan 0.000 0.513 105 T N 0.546 115.103 114.554 0.005 0.000 2.907 105 T HA 0.453 4.803 4.350 0.000 0.000 0.284 105 T C -0.951 173.754 174.700 0.009 0.000 1.004 105 T CA -0.389 61.718 62.100 0.012 0.000 1.063 105 T CB 2.212 71.094 68.868 0.025 0.000 0.992 105 T HN -0.084 nan 8.240 nan 0.000 0.483 106 V N 3.279 123.199 119.914 0.010 0.000 2.686 106 V HA 0.647 4.768 4.120 0.000 0.000 0.306 106 V C -1.159 174.944 176.094 0.014 0.000 1.065 106 V CA -0.581 61.724 62.300 0.009 0.000 0.894 106 V CB 1.932 33.755 31.823 0.001 0.000 1.004 106 V HN 0.723 nan 8.190 nan 0.000 0.424 107 V N 5.630 125.555 119.914 0.018 0.000 2.483 107 V HA 0.716 4.836 4.120 0.000 0.000 0.295 107 V C -0.546 175.556 176.094 0.014 0.000 1.035 107 V CA -0.246 62.065 62.300 0.017 0.000 0.896 107 V CB 1.784 33.619 31.823 0.021 0.000 0.986 107 V HN 0.992 nan 8.190 nan 0.000 0.447 108 D N 2.157 122.564 120.400 0.012 0.000 2.609 108 D HA 0.528 5.168 4.640 0.000 0.000 0.239 108 D C -1.222 175.079 176.300 0.003 0.000 1.229 108 D CA -0.291 53.717 54.000 0.014 0.000 0.808 108 D CB 2.694 43.505 40.800 0.018 0.000 1.448 108 D HN 0.224 nan 8.370 nan 0.000 0.433 109 V N 3.859 123.771 119.914 -0.003 0.000 2.405 109 V HA 0.242 4.362 4.120 0.000 0.000 0.253 109 V C -1.771 174.309 176.094 -0.025 0.000 0.963 109 V CA -1.093 61.193 62.300 -0.024 0.000 1.003 109 V CB 1.033 32.825 31.823 -0.053 0.000 1.251 109 V HN 0.425 nan 8.190 nan 0.000 0.520 110 P HA -0.100 nan 4.420 nan 0.000 0.217 110 P C -1.428 175.865 177.300 -0.012 0.000 1.151 110 P CA 1.718 64.818 63.100 0.001 0.000 0.849 110 P CB -0.711 30.993 31.700 0.005 0.000 0.787 111 P HA -0.129 nan 4.420 nan 0.000 0.214 111 P C 1.576 178.850 177.300 -0.043 0.000 1.163 111 P CA 1.316 64.401 63.100 -0.025 0.000 0.883 111 P CB -0.510 31.174 31.700 -0.026 0.000 0.788 112 L N -1.829 119.352 121.223 -0.071 0.000 2.217 112 L HA 0.019 4.359 4.340 0.000 0.000 0.211 112 L C 2.344 179.109 176.870 -0.175 0.000 1.107 112 L CA 1.478 56.246 54.840 -0.120 0.000 0.783 112 L CB -1.065 40.904 42.059 -0.150 0.000 0.919 112 L HN 0.097 nan 8.230 nan 0.000 0.442 113 G N -1.267 107.459 108.800 -0.122 0.000 2.887 113 G HA2 -0.087 3.874 3.960 0.000 0.000 0.211 113 G HA3 -0.087 3.874 3.960 0.000 0.000 0.211 113 G C 1.175 176.117 174.900 0.070 0.000 1.152 113 G CA -0.144 44.902 45.100 -0.089 0.000 0.769 113 G HN 0.243 nan 8.290 nan 0.000 0.541 114 N N 0.535 119.256 118.700 0.033 0.000 2.422 114 N HA 0.037 4.778 4.740 0.000 0.000 0.181 114 N C 1.224 176.763 175.510 0.048 0.000 1.080 114 N CA 0.209 53.293 53.050 0.056 0.000 0.893 114 N CB 0.278 38.785 38.487 0.034 0.000 0.973 114 N HN 0.637 nan 8.380 nan 0.000 0.456 115 Q N 0.179 119.995 119.800 0.025 0.000 2.252 115 Q HA 0.431 4.771 4.340 0.000 0.000 0.256 115 Q C 0.621 176.636 176.000 0.026 0.000 1.020 115 Q CA -0.682 55.133 55.803 0.020 0.000 0.913 115 Q CB 1.978 30.717 28.738 0.002 0.000 1.286 115 Q HN -0.051 nan 8.270 nan 0.000 0.480 116 I N -1.193 119.391 120.570 0.023 0.000 4.908 116 I HA -0.524 3.647 4.170 0.000 0.000 0.038 116 I C 1.764 177.886 176.117 0.009 0.000 0.635 116 I CA 1.712 63.025 61.300 0.021 0.000 0.202 116 I CB -1.009 36.999 38.000 0.013 0.000 0.318 116 I HN 0.964 nan 8.210 nan 0.000 0.150 117 E N 1.065 121.255 120.200 -0.016 0.000 2.209 117 E HA -0.158 4.192 4.350 0.000 0.000 0.196 117 E C 1.845 178.409 176.600 -0.060 0.000 0.993 117 E CA 1.442 57.725 56.400 -0.195 0.000 0.819 117 E CB -0.267 29.300 29.700 -0.221 0.000 0.745 117 E HN 0.711 nan 8.360 nan 0.000 0.477 118 G N -0.538 108.361 108.800 0.164 0.000 2.572 118 G HA2 -0.206 3.754 3.960 0.000 0.000 0.216 118 G HA3 -0.206 3.754 3.960 0.000 0.000 0.216 118 G C 1.429 176.378 174.900 0.082 0.000 1.133 118 G CA 0.801 46.013 45.100 0.186 0.000 0.791 118 G HN 0.435 nan 8.290 nan 0.000 0.538 119 E N 1.059 121.290 120.200 0.052 0.000 2.046 119 E HA 0.217 4.568 4.350 0.000 0.000 0.190 119 E C 2.639 179.261 176.600 0.038 0.000 0.982 119 E CA 1.472 57.898 56.400 0.042 0.000 0.800 119 E CB -0.796 28.929 29.700 0.041 0.000 0.756 119 E HN 0.519 nan 8.360 nan 0.000 0.449 120 A N 0.265 123.104 122.820 0.031 0.000 1.969 120 A HA 0.052 4.372 4.320 0.000 0.000 0.218 120 A C 1.785 179.383 177.584 0.023 0.000 1.169 120 A CA 1.077 53.149 52.037 0.059 0.000 0.635 120 A CB 0.068 19.155 19.000 0.145 0.000 0.810 120 A HN 0.336 nan 8.150 nan 0.000 0.445 121 R N 0.325 120.802 120.500 -0.039 0.000 2.564 121 R HA 0.261 4.602 4.340 0.000 0.000 0.282 121 R C -3.018 173.278 176.300 -0.006 0.000 1.573 121 R CA -1.820 54.242 56.100 -0.063 0.000 1.588 121 R CB 0.969 31.123 30.300 -0.243 0.000 1.154 121 R HN 0.206 nan 8.270 nan 0.000 0.606 122 P HA 0.011 nan 4.420 nan 0.000 0.267 122 P C 0.812 178.135 177.300 0.038 0.000 1.209 122 P CA 0.876 64.000 63.100 0.039 0.000 0.763 122 P CB 1.265 32.985 31.700 0.033 0.000 0.816 123 G N 2.620 111.449 108.800 0.049 0.000 2.241 123 G HA2 -0.342 3.618 3.960 0.000 0.000 0.244 123 G HA3 -0.342 3.618 3.960 0.000 0.000 0.244 123 G C 1.061 175.962 174.900 0.002 0.000 0.998 123 G CA 0.657 45.774 45.100 0.029 0.000 0.621 123 G HN 0.648 nan 8.290 nan 0.000 0.519 124 H N -0.004 118.989 119.070 -0.129 0.000 2.289 124 H HA 0.042 4.598 4.556 0.000 0.000 0.296 124 H C 2.226 177.363 175.328 -0.319 0.000 1.091 124 H CA 2.510 58.376 56.048 -0.304 0.000 1.274 124 H CB -0.414 29.028 29.762 -0.532 0.000 1.364 124 H HN 0.494 nan 8.280 nan 0.000 0.490 125 F N -0.345 119.523 119.950 -0.137 0.000 2.456 125 F HA 0.113 4.640 4.527 -0.000 0.000 0.298 125 F C 2.636 178.351 175.800 -0.142 0.000 1.104 125 F CA 0.452 58.339 58.000 -0.189 0.000 1.435 125 F CB -0.164 38.794 39.000 -0.070 0.000 1.078 125 F HN 0.334 nan 8.300 nan 0.000 0.546 126 A N 0.372 123.219 122.820 0.046 0.000 1.930 126 A HA -0.060 4.260 4.320 0.000 0.000 0.217 126 A C 2.529 180.095 177.584 -0.030 0.000 1.175 126 A CA 1.704 53.750 52.037 0.014 0.000 0.627 126 A CB -1.466 17.542 19.000 0.014 0.000 0.815 126 A HN 0.385 nan 8.150 nan 0.000 0.443 127 G N -0.549 108.194 108.800 -0.094 0.000 2.418 127 G HA2 -0.096 3.864 3.960 0.000 0.000 0.217 127 G HA3 -0.096 3.864 3.960 0.000 0.000 0.217 127 G C 1.493 176.338 174.900 -0.093 0.000 1.158 127 G CA 1.252 46.294 45.100 -0.097 0.000 0.771 127 G HN 0.313 nan 8.290 nan 0.000 0.545 128 V N 1.444 121.246 119.914 -0.188 0.000 2.307 128 V HA -0.080 4.040 4.120 0.000 0.000 0.245 128 V C 3.299 179.383 176.094 -0.017 0.000 1.045 128 V CA 1.973 64.207 62.300 -0.110 0.000 1.024 128 V CB -0.783 30.966 31.823 -0.123 0.000 0.651 128 V HN 0.459 nan 8.190 nan 0.000 0.449 129 A N -0.328 122.492 122.820 -0.001 0.000 1.930 129 A HA -0.184 4.136 4.320 0.000 0.000 0.217 129 A C 2.384 179.967 177.584 -0.001 0.000 1.175 129 A CA 2.332 54.366 52.037 -0.005 0.000 0.627 129 A CB -0.844 18.161 19.000 0.008 0.000 0.815 129 A HN 0.506 nan 8.150 nan 0.000 0.443 130 T N -0.793 113.772 114.554 0.018 0.000 2.668 130 T HA -0.131 4.219 4.350 0.000 0.000 0.262 130 T C 1.864 176.611 174.700 0.078 0.000 1.045 130 T CA 1.540 63.668 62.100 0.047 0.000 1.152 130 T CB -0.598 68.300 68.868 0.050 0.000 0.864 130 T HN 0.152 nan 8.240 nan 0.000 0.419 131 V N 1.312 121.294 119.914 0.112 0.000 2.407 131 V HA -0.137 3.983 4.120 0.000 0.000 0.248 131 V C 2.459 178.587 176.094 0.056 0.000 1.055 131 V CA 1.448 63.846 62.300 0.163 0.000 1.049 131 V CB -0.396 31.584 31.823 0.263 0.000 0.662 131 V HN 0.338 nan 8.190 nan 0.000 0.455 132 V N -0.537 119.358 119.914 -0.032 0.000 2.379 132 V HA -0.180 3.941 4.120 0.000 0.000 0.245 132 V C 2.611 178.465 176.094 -0.400 0.000 1.044 132 V CA 2.197 64.354 62.300 -0.237 0.000 1.036 132 V CB -0.567 31.101 31.823 -0.259 0.000 0.664 132 V HN 0.586 nan 8.190 nan 0.000 0.453 133 S N -0.486 115.117 115.700 -0.162 0.000 2.383 133 S HA -0.281 4.189 4.470 0.000 0.000 0.229 133 S C 2.017 176.634 174.600 0.028 0.000 1.030 133 S CA 2.029 60.217 58.200 -0.021 0.000 1.002 133 S CB -0.283 62.939 63.200 0.036 0.000 0.829 133 S HN 0.597 nan 8.310 nan 0.000 0.467 134 K N 0.969 121.381 120.400 0.021 0.000 2.031 134 K HA 0.047 4.367 4.320 0.000 0.000 0.205 134 K C 2.021 178.632 176.600 0.018 0.000 1.049 134 K CA 0.860 57.169 56.287 0.035 0.000 0.939 134 K CB -0.224 32.310 32.500 0.058 0.000 0.717 134 K HN 0.260 nan 8.250 nan 0.000 0.438 135 L N 0.331 121.567 121.223 0.021 0.000 2.042 135 L HA -0.196 4.144 4.340 0.000 0.000 0.210 135 L C 2.336 179.244 176.870 0.063 0.000 1.076 135 L CA 1.051 55.923 54.840 0.052 0.000 0.749 135 L CB -0.456 41.743 42.059 0.234 0.000 0.893 135 L HN 0.169 nan 8.230 nan 0.000 0.432 136 F N 0.278 120.262 119.950 0.057 0.000 2.146 136 F HA -0.151 4.376 4.527 0.000 0.000 0.298 136 F C 2.497 178.255 175.800 -0.069 0.000 1.096 136 F CA 0.755 58.760 58.000 0.008 0.000 1.275 136 F CB -1.131 37.923 39.000 0.090 0.000 1.008 136 F HN 0.157 nan 8.300 nan 0.000 0.480 137 N N 0.605 119.391 118.700 0.142 0.000 2.120 137 N HA -0.152 4.588 4.740 0.000 0.000 0.188 137 N C 2.135 177.612 175.510 -0.055 0.000 1.024 137 N CA 1.155 54.224 53.050 0.032 0.000 0.852 137 N CB -0.486 38.018 38.487 0.029 0.000 1.003 137 N HN 0.261 nan 8.380 nan 0.000 0.424 138 I N 0.135 120.643 120.570 -0.104 0.000 2.163 138 I HA -0.197 3.973 4.170 0.000 0.000 0.240 138 I C 1.958 177.895 176.117 -0.299 0.000 1.081 138 I CA 0.929 62.098 61.300 -0.218 0.000 1.353 138 I CB -0.103 37.727 38.000 -0.283 0.000 1.054 138 I HN -0.080 nan 8.210 nan 0.000 0.407 139 V N 0.269 119.981 119.914 -0.336 0.000 2.599 139 V HA 0.109 4.229 4.120 0.000 0.000 0.245 139 V C 1.461 177.399 176.094 -0.259 0.000 1.046 139 V CA 1.000 63.051 62.300 -0.415 0.000 1.065 139 V CB -0.837 30.552 31.823 -0.722 0.000 0.703 139 V HN 0.679 nan 8.190 nan 0.000 0.464 140 G N 2.306 111.005 108.800 -0.168 0.000 2.350 140 G HA2 -0.188 3.772 3.960 0.000 0.000 0.298 140 G HA3 -0.188 3.772 3.960 0.000 0.000 0.298 140 G C -1.570 173.258 174.900 -0.119 0.000 1.037 140 G CA 0.190 45.218 45.100 -0.120 0.000 1.074 140 G HN 0.497 nan 8.290 nan 0.000 0.511 141 P HA 0.299 nan 4.420 nan 0.000 0.276 141 P C 0.387 177.647 177.300 -0.067 0.000 1.252 141 P CA -0.417 62.648 63.100 -0.057 0.000 0.802 141 P CB 1.210 32.938 31.700 0.048 0.000 1.035 142 D N -0.198 120.191 120.400 -0.020 0.000 2.183 142 D HA 0.101 4.741 4.640 0.000 0.000 0.205 142 D C 0.506 176.777 176.300 -0.049 0.000 0.962 142 D CA 1.103 55.084 54.000 -0.031 0.000 0.849 142 D CB 0.408 41.209 40.800 0.002 0.000 0.978 142 D HN 0.469 nan 8.370 nan 0.000 0.488 143 A N 0.117 122.935 122.820 -0.004 0.000 2.486 143 A HA 0.680 5.000 4.320 0.000 0.000 0.300 143 A C -1.360 176.207 177.584 -0.029 0.000 1.048 143 A CA -0.452 51.535 52.037 -0.083 0.000 0.696 143 A CB 2.129 21.073 19.000 -0.093 0.000 1.278 143 A HN 0.082 nan 8.150 nan 0.000 0.405 144 A N 0.827 123.556 122.820 -0.153 0.000 2.401 144 A HA 0.809 5.130 4.320 0.000 0.000 0.310 144 A C -1.731 175.727 177.584 -0.210 0.000 1.075 144 A CA -0.409 51.652 52.037 0.039 0.000 0.746 144 A CB 0.908 20.151 19.000 0.407 0.000 1.277 144 A HN 0.866 nan 8.150 nan 0.000 0.425 145 Y N 0.512 120.755 120.300 -0.094 0.000 2.326 145 Y HA 0.626 5.176 4.550 0.000 0.000 0.331 145 Y C -0.800 174.902 175.900 -0.329 0.000 0.962 145 Y CA -0.323 57.731 58.100 -0.076 0.000 1.167 145 Y CB 1.574 39.986 38.460 -0.081 0.000 1.148 145 Y HN 0.563 nan 8.280 nan 0.000 0.463 146 F N 0.693 120.703 119.950 0.099 0.000 2.563 146 F HA 0.704 5.231 4.527 0.001 0.000 0.316 146 F C 0.719 176.566 175.800 0.078 0.000 1.076 146 F CA -1.321 56.724 58.000 0.075 0.000 0.921 146 F CB 1.977 41.000 39.000 0.038 0.000 1.209 146 F HN 0.560 nan 8.300 nan 0.000 0.462 147 G N 0.813 109.758 108.800 0.242 0.000 2.372 147 G HA2 0.253 4.213 3.960 0.000 0.000 0.283 147 G HA3 0.253 4.213 3.960 0.000 0.000 0.283 147 G C 0.285 175.289 174.900 0.173 0.000 1.177 147 G CA -0.382 44.823 45.100 0.175 0.000 0.842 147 G HN 0.854 nan 8.290 nan 0.000 0.503 148 E N 1.005 121.301 120.200 0.159 0.000 2.338 148 E HA -0.131 4.219 4.350 0.000 0.000 0.197 148 E C 2.086 178.837 176.600 0.252 0.000 1.007 148 E CA 0.358 56.883 56.400 0.207 0.000 0.849 148 E CB 0.198 30.042 29.700 0.240 0.000 0.774 148 E HN 0.621 nan 8.360 nan 0.000 0.506 149 K N 1.300 121.806 120.400 0.177 0.000 2.103 149 K HA -0.142 4.178 4.320 0.000 0.000 0.207 149 K C 0.145 176.860 176.600 0.192 0.000 1.048 149 K CA 1.004 57.385 56.287 0.156 0.000 0.930 149 K CB 0.114 32.676 32.500 0.104 0.000 0.716 149 K HN 0.034 nan 8.250 nan 0.000 0.444 150 D N 0.709 121.230 120.400 0.201 0.000 2.639 150 D HA 0.002 4.642 4.640 0.000 0.000 0.233 150 D C 0.291 176.711 176.300 0.200 0.000 1.161 150 D CA -0.102 54.027 54.000 0.216 0.000 1.003 150 D CB 0.136 41.071 40.800 0.225 0.000 1.034 150 D HN 0.128 nan 8.370 nan 0.000 0.514 151 F N 1.499 121.490 119.950 0.067 0.000 2.163 151 F HA -0.136 4.391 4.527 0.001 0.000 0.297 151 F C 2.493 178.276 175.800 -0.027 0.000 1.094 151 F CA 1.269 59.282 58.000 0.023 0.000 1.290 151 F CB 0.354 39.361 39.000 0.011 0.000 1.017 151 F HN 0.143 nan 8.300 nan 0.000 0.483 152 Q N 0.225 120.106 119.800 0.136 0.000 2.084 152 Q HA -0.312 4.028 4.340 0.000 0.000 0.202 152 Q C 2.343 178.170 176.000 -0.289 0.000 0.978 152 Q CA 2.017 57.754 55.803 -0.110 0.000 0.844 152 Q CB -0.364 28.265 28.738 -0.182 0.000 0.898 152 Q HN 0.628 nan 8.270 nan 0.000 0.426 153 Q N -0.087 119.665 119.800 -0.080 0.000 2.045 153 Q HA -0.241 4.099 4.340 0.000 0.000 0.206 153 Q C 2.112 178.004 176.000 -0.180 0.000 0.991 153 Q CA 1.828 57.635 55.803 0.007 0.000 0.851 153 Q CB -0.268 28.619 28.738 0.249 0.000 0.911 153 Q HN 0.445 nan 8.270 nan 0.000 0.418 154 L N 0.068 121.163 121.223 -0.213 0.000 2.017 154 L HA -0.143 4.197 4.340 0.000 0.000 0.208 154 L C 2.253 178.904 176.870 -0.365 0.000 1.073 154 L CA 1.542 56.186 54.840 -0.327 0.000 0.745 154 L CB -0.756 41.111 42.059 -0.321 0.000 0.894 154 L HN 0.182 nan 8.230 nan 0.000 0.432 155 V N -0.174 119.501 119.914 -0.398 0.000 2.343 155 V HA -0.320 3.800 4.120 0.000 0.000 0.247 155 V C 2.556 178.503 176.094 -0.244 0.000 1.051 155 V CA 2.166 64.276 62.300 -0.316 0.000 1.036 155 V CB -0.495 31.165 31.823 -0.271 0.000 0.654 155 V HN 0.429 nan 8.190 nan 0.000 0.451 156 I N -0.473 119.935 120.570 -0.270 0.000 2.179 156 I HA -0.269 3.902 4.170 0.000 0.000 0.242 156 I C 2.278 178.284 176.117 -0.186 0.000 1.088 156 I CA 1.851 63.012 61.300 -0.233 0.000 1.357 156 I CB -0.283 37.535 38.000 -0.303 0.000 1.051 156 I HN 0.240 nan 8.210 nan 0.000 0.409 157 I N 0.241 120.669 120.570 -0.238 0.000 2.226 157 I HA -0.270 3.900 4.170 0.000 0.000 0.245 157 I C 2.710 178.729 176.117 -0.163 0.000 1.100 157 I CA 1.276 62.432 61.300 -0.240 0.000 1.374 157 I CB -0.365 37.324 38.000 -0.519 0.000 1.057 157 I HN 0.144 nan 8.210 nan 0.000 0.413 158 R N 0.130 120.515 120.500 -0.192 0.000 2.081 158 R HA -0.200 4.140 4.340 0.000 0.000 0.235 158 R C 2.446 178.691 176.300 -0.092 0.000 1.131 158 R CA 1.275 57.295 56.100 -0.133 0.000 0.960 158 R CB -0.391 29.820 30.300 -0.147 0.000 0.856 158 R HN 0.153 nan 8.270 nan 0.000 0.436 159 R N 1.369 121.809 120.500 -0.100 0.000 2.073 159 R HA -0.056 4.284 4.340 0.000 0.000 0.234 159 R C 2.120 178.392 176.300 -0.047 0.000 1.134 159 R CA 1.657 57.714 56.100 -0.072 0.000 0.952 159 R CB -0.709 29.542 30.300 -0.081 0.000 0.850 159 R HN 0.190 nan 8.270 nan 0.000 0.433 160 M N -0.365 119.208 119.600 -0.046 0.000 2.088 160 M HA -0.225 4.255 4.480 0.000 0.000 0.256 160 M C 1.848 178.160 176.300 0.019 0.000 1.071 160 M CA 2.245 57.539 55.300 -0.011 0.000 1.097 160 M CB -0.237 32.359 32.600 -0.007 0.000 1.315 160 M HN 0.098 nan 8.290 nan 0.000 0.406 161 V N 0.880 120.812 119.914 0.030 0.000 2.282 161 V HA -0.341 3.779 4.120 0.000 0.000 0.249 161 V C 1.935 178.029 176.094 0.000 0.000 1.057 161 V CA 2.536 64.859 62.300 0.039 0.000 1.032 161 V CB -1.003 30.834 31.823 0.023 0.000 0.645 161 V HN 0.644 nan 8.190 nan 0.000 0.447 162 D N -0.271 120.118 120.400 -0.018 0.000 2.084 162 D HA -0.205 4.436 4.640 0.000 0.000 0.194 162 D C 1.787 178.079 176.300 -0.014 0.000 0.990 162 D CA 1.525 55.512 54.000 -0.022 0.000 0.826 162 D CB -0.155 40.627 40.800 -0.030 0.000 0.971 162 D HN 0.375 nan 8.370 nan 0.000 0.453 163 D N -0.767 119.625 120.400 -0.012 0.000 2.182 163 D HA -0.108 4.533 4.640 0.000 0.000 0.201 163 D C 1.425 177.725 176.300 -0.000 0.000 0.986 163 D CA 0.815 54.810 54.000 -0.008 0.000 0.847 163 D CB -0.020 40.774 40.800 -0.009 0.000 0.942 163 D HN 0.327 nan 8.370 nan 0.000 0.467 164 M N -0.844 118.761 119.600 0.008 0.000 2.383 164 M HA 0.340 4.821 4.480 0.000 0.000 0.247 164 M C 0.701 177.009 176.300 0.013 0.000 1.117 164 M CA -0.291 55.019 55.300 0.016 0.000 0.995 164 M CB -0.272 32.348 32.600 0.033 0.000 1.480 164 M HN -0.034 nan 8.290 nan 0.000 0.485 165 A N 1.431 124.253 122.820 0.003 0.000 2.748 165 A HA -0.201 4.119 4.320 0.000 0.000 0.297 165 A C 0.318 177.899 177.584 -0.006 0.000 1.508 165 A CA 0.400 52.434 52.037 -0.005 0.000 0.799 165 A CB -2.640 16.356 19.000 -0.006 0.000 1.011 165 A HN 0.545 nan 8.150 nan 0.000 0.500 166 I N 0.996 121.568 120.570 0.004 0.000 2.533 166 I HA 0.141 4.311 4.170 0.000 0.000 0.284 166 I C -1.144 174.941 176.117 -0.053 0.000 1.109 166 I CA -1.314 59.985 61.300 -0.001 0.000 1.412 166 I CB 0.735 38.769 38.000 0.056 0.000 1.396 166 I HN 0.222 nan 8.210 nan 0.000 0.543 167 P HA 0.163 nan 4.420 nan 0.000 0.225 167 P C -0.686 176.536 177.300 -0.130 0.000 1.768 167 P CA 0.151 63.202 63.100 -0.081 0.000 0.943 167 P CB -0.049 31.616 31.700 -0.060 0.000 1.936 168 V N 1.287 121.091 119.914 -0.182 0.000 2.735 168 V HA 0.392 4.512 4.120 0.000 0.000 0.310 168 V C 0.523 176.508 176.094 -0.181 0.000 1.061 168 V CA -1.082 61.070 62.300 -0.247 0.000 0.913 168 V CB 2.901 34.407 31.823 -0.529 0.000 1.005 168 V HN 0.186 nan 8.190 nan 0.000 0.428 169 R N 3.948 124.357 120.500 -0.151 0.000 2.234 169 R HA 0.436 4.776 4.340 0.000 0.000 0.324 169 R C -0.965 175.241 176.300 -0.157 0.000 1.054 169 R CA -0.507 55.516 56.100 -0.129 0.000 0.912 169 R CB 0.482 30.720 30.300 -0.103 0.000 1.030 169 R HN 0.548 nan 8.270 nan 0.000 0.455 170 I N 5.756 126.255 120.570 -0.117 0.000 2.342 170 I HA 0.204 4.374 4.170 0.000 0.000 0.291 170 I C -0.226 175.830 176.117 -0.101 0.000 1.010 170 I CA -0.573 60.683 61.300 -0.074 0.000 1.308 170 I CB 1.528 39.493 38.000 -0.058 0.000 1.400 170 I HN 0.383 nan 8.210 nan 0.000 0.488 171 V N 5.645 125.482 119.914 -0.129 0.000 2.407 171 V HA 0.548 4.668 4.120 0.000 0.000 0.291 171 V C 0.566 176.687 176.094 0.044 0.000 1.018 171 V CA -0.701 61.525 62.300 -0.123 0.000 0.842 171 V CB 1.647 33.247 31.823 -0.372 0.000 0.996 171 V HN 0.907 nan 8.190 nan 0.000 0.426 172 G N 3.580 112.413 108.800 0.054 0.000 2.338 172 G HA2 0.568 4.528 3.960 0.000 0.000 0.298 172 G HA3 0.568 4.528 3.960 0.000 0.000 0.298 172 G C -0.829 174.141 174.900 0.116 0.000 1.140 172 G CA -0.297 44.856 45.100 0.088 0.000 0.860 172 G HN 0.551 nan 8.290 nan 0.000 0.470 173 V N 2.624 122.623 119.914 0.142 0.000 2.487 173 V HA 0.252 4.372 4.120 0.000 0.000 0.298 173 V C 0.288 176.450 176.094 0.113 0.000 1.028 173 V CA -0.969 61.411 62.300 0.133 0.000 0.860 173 V CB 1.726 33.639 31.823 0.150 0.000 0.991 173 V HN 0.843 nan 8.190 nan 0.000 0.427 174 E N 2.001 122.259 120.200 0.096 0.000 2.529 174 E HA -0.000 4.350 4.350 0.000 0.000 0.259 174 E C 0.086 176.732 176.600 0.076 0.000 0.966 174 E CA 0.146 56.598 56.400 0.086 0.000 0.937 174 E CB 0.407 30.147 29.700 0.067 0.000 0.923 174 E HN 0.706 nan 8.360 nan 0.000 0.468 175 T N 2.792 117.393 114.554 0.079 0.000 2.750 175 T HA -0.016 4.334 4.350 0.000 0.000 0.277 175 T C 0.122 174.841 174.700 0.032 0.000 0.996 175 T CA -0.163 61.972 62.100 0.058 0.000 1.195 175 T CB -0.010 68.891 68.868 0.056 0.000 0.963 175 T HN 0.121 nan 8.240 nan 0.000 0.516 176 V N 6.329 126.256 119.914 0.020 0.000 2.498 176 V HA 0.347 4.467 4.120 0.000 0.000 0.279 176 V C 0.695 176.776 176.094 -0.021 0.000 1.048 176 V CA -0.396 61.908 62.300 0.007 0.000 0.967 176 V CB 0.948 32.780 31.823 0.015 0.000 0.988 176 V HN 0.730 nan 8.190 nan 0.000 0.473 177 R N 3.123 123.612 120.500 -0.018 0.000 2.711 177 R HA 0.501 4.842 4.340 0.000 0.000 0.284 177 R C -0.431 175.851 176.300 -0.031 0.000 0.968 177 R CA -0.846 55.237 56.100 -0.029 0.000 0.924 177 R CB 2.190 32.480 30.300 -0.017 0.000 1.162 177 R HN 0.701 nan 8.270 nan 0.000 0.465 178 E N 0.856 121.031 120.200 -0.042 0.000 2.409 178 E HA -0.098 4.252 4.350 0.000 0.000 0.257 178 E C 0.186 176.774 176.600 -0.021 0.000 1.150 178 E CA -0.106 56.274 56.400 -0.034 0.000 0.942 178 E CB 0.523 30.198 29.700 -0.042 0.000 0.979 178 E HN 0.512 nan 8.360 nan 0.000 0.447 179 D N 1.213 121.604 120.400 -0.016 0.000 2.347 179 D HA -0.248 4.393 4.640 0.000 0.000 0.189 179 D C 1.098 177.392 176.300 -0.009 0.000 1.020 179 D CA 2.177 56.171 54.000 -0.010 0.000 0.875 179 D CB 0.034 40.829 40.800 -0.009 0.000 0.928 179 D HN 0.547 nan 8.370 nan 0.000 0.454 180 D N -2.594 117.799 120.400 -0.012 0.000 2.340 180 D HA 0.163 4.803 4.640 0.000 0.000 0.217 180 D C 1.423 177.716 176.300 -0.011 0.000 1.081 180 D CA 0.811 54.805 54.000 -0.010 0.000 0.842 180 D CB 0.557 41.351 40.800 -0.010 0.000 0.934 180 D HN 0.426 nan 8.370 nan 0.000 0.511 181 G N 0.553 109.345 108.800 -0.014 0.000 2.218 181 G HA2 -0.230 3.730 3.960 0.000 0.000 0.216 181 G HA3 -0.230 3.730 3.960 0.000 0.000 0.216 181 G C -0.094 174.795 174.900 -0.019 0.000 0.994 181 G CA -0.039 45.053 45.100 -0.013 0.000 0.637 181 G HN 0.353 nan 8.290 nan 0.000 0.505 182 L N 2.275 123.483 121.223 -0.025 0.000 2.416 182 L HA 0.704 5.045 4.340 0.000 0.000 0.272 182 L C 1.120 177.961 176.870 -0.047 0.000 1.161 182 L CA 0.477 55.297 54.840 -0.032 0.000 0.845 182 L CB 0.761 42.799 42.059 -0.036 0.000 1.119 182 L HN 0.798 nan 8.230 nan 0.000 0.464 183 A N 4.887 127.680 122.820 -0.044 0.000 2.522 183 A HA 0.174 4.494 4.320 0.000 0.000 0.256 183 A C 0.404 177.912 177.584 -0.126 0.000 1.086 183 A CA -0.407 51.594 52.037 -0.060 0.000 0.763 183 A CB -0.702 18.283 19.000 -0.025 0.000 1.024 183 A HN 0.864 nan 8.150 nan 0.000 0.502 184 C N 2.611 121.791 119.300 -0.200 0.000 2.596 184 C HA 0.444 4.905 4.460 0.000 0.000 0.414 184 C C 1.175 175.809 174.990 -0.594 0.000 1.396 184 C CA 0.582 59.341 59.018 -0.432 0.000 1.698 184 C CB -1.146 26.273 27.740 -0.535 0.000 2.572 184 C HN 0.984 nan 8.230 nan 0.000 0.604 185 S N 1.742 117.102 115.700 -0.567 0.000 2.548 185 S HA 0.267 4.737 4.470 0.000 0.000 0.278 185 S C 0.489 175.074 174.600 -0.026 0.000 1.150 185 S CA -0.416 57.641 58.200 -0.237 0.000 0.907 185 S CB 1.422 64.587 63.200 -0.059 0.000 1.108 185 S HN 0.727 nan 8.310 nan 0.000 0.459 186 S N 3.127 119.004 115.700 0.294 0.000 2.387 186 S HA -0.106 4.364 4.470 0.000 0.000 0.230 186 S C 1.779 176.312 174.600 -0.112 0.000 1.035 186 S CA 1.232 59.588 58.200 0.260 0.000 1.014 186 S CB -0.296 63.080 63.200 0.292 0.000 0.836 186 S HN 0.734 nan 8.310 nan 0.000 0.466 187 R N 1.299 121.662 120.500 -0.228 0.000 2.293 187 R HA 0.055 4.395 4.340 0.000 0.000 0.219 187 R C 1.361 177.387 176.300 -0.457 0.000 1.091 187 R CA 0.612 56.368 56.100 -0.572 0.000 1.004 187 R CB -0.356 29.770 30.300 -0.291 0.000 0.865 187 R HN 0.336 nan 8.270 nan 0.000 0.469 188 N N 0.527 119.105 118.700 -0.203 0.000 2.348 188 N HA -0.136 4.605 4.740 0.000 0.000 0.185 188 N C 1.497 176.952 175.510 -0.091 0.000 1.019 188 N CA 0.684 53.666 53.050 -0.114 0.000 0.880 188 N CB -0.126 38.314 38.487 -0.078 0.000 0.965 188 N HN 0.053 nan 8.380 nan 0.000 0.437 189 V N 0.481 120.314 119.914 -0.135 0.000 3.305 189 V HA -0.135 3.985 4.120 0.000 0.000 0.269 189 V C 0.892 176.999 176.094 0.022 0.000 1.157 189 V CA 0.906 63.181 62.300 -0.041 0.000 1.157 189 V CB -0.669 31.161 31.823 0.012 0.000 0.772 189 V HN 0.171 nan 8.190 nan 0.000 0.498 190 Y N -0.049 120.233 120.300 -0.030 0.000 2.457 190 Y HA 0.223 4.773 4.550 0.000 0.000 0.292 190 Y C 1.172 177.060 175.900 -0.021 0.000 1.125 190 Y CA -0.488 57.592 58.100 -0.033 0.000 1.254 190 Y CB -0.684 37.755 38.460 -0.035 0.000 1.012 190 Y HN 0.158 nan 8.280 nan 0.000 0.555 191 L N 1.526 122.814 121.223 0.108 0.000 2.360 191 L HA 0.154 4.495 4.340 0.000 0.000 0.276 191 L C 1.060 177.955 176.870 0.042 0.000 1.121 191 L CA -0.428 54.447 54.840 0.058 0.000 0.845 191 L CB 0.400 42.474 42.059 0.025 0.000 1.143 191 L HN 0.116 nan 8.230 nan 0.000 0.452 192 T N 0.166 114.739 114.554 0.032 0.000 2.748 192 T HA 0.150 4.500 4.350 0.000 0.000 0.304 192 T C -1.716 172.993 174.700 0.014 0.000 1.041 192 T CA -1.368 60.745 62.100 0.021 0.000 1.033 192 T CB 0.841 69.717 68.868 0.014 0.000 0.995 192 T HN 0.357 nan 8.240 nan 0.000 0.536 193 P HA -0.006 nan 4.420 nan 0.000 0.215 193 P C 1.895 179.197 177.300 0.003 0.000 1.153 193 P CA 2.045 65.148 63.100 0.006 0.000 0.853 193 P CB -0.376 31.328 31.700 0.006 0.000 0.788 194 E N 0.396 120.598 120.200 0.003 0.000 2.051 194 E HA -0.279 4.072 4.350 0.000 0.000 0.192 194 E C 1.993 178.592 176.600 -0.001 0.000 0.991 194 E CA 1.646 58.047 56.400 0.000 0.000 0.799 194 E CB -1.691 28.009 29.700 -0.000 0.000 0.748 194 E HN 0.445 nan 8.360 nan 0.000 0.449 195 Q N -0.995 118.805 119.800 0.001 0.000 2.084 195 Q HA -0.138 4.203 4.340 0.000 0.000 0.202 195 Q C 2.512 178.510 176.000 -0.003 0.000 0.978 195 Q CA 1.527 57.329 55.803 -0.001 0.000 0.844 195 Q CB -0.096 28.644 28.738 0.004 0.000 0.898 195 Q HN 0.361 nan 8.270 nan 0.000 0.426 196 R N 0.979 121.479 120.500 -0.001 0.000 2.120 196 R HA -0.141 4.200 4.340 0.000 0.000 0.234 196 R C 2.345 178.641 176.300 -0.007 0.000 1.123 196 R CA 2.069 58.166 56.100 -0.005 0.000 0.975 196 R CB -0.560 29.739 30.300 -0.002 0.000 0.866 196 R HN 0.226 nan 8.270 nan 0.000 0.446 197 R N 0.043 120.540 120.500 -0.005 0.000 2.073 197 R HA 0.200 4.540 4.340 0.000 0.000 0.229 197 R C 2.389 178.685 176.300 -0.007 0.000 1.120 197 R CA 1.420 57.517 56.100 -0.006 0.000 0.967 197 R CB -1.505 28.792 30.300 -0.004 0.000 0.862 197 R HN 0.446 nan 8.270 nan 0.000 0.436 198 A N 0.670 123.485 122.820 -0.007 0.000 2.070 198 A HA 0.316 4.636 4.320 0.000 0.000 0.220 198 A C 2.621 180.198 177.584 -0.012 0.000 1.159 198 A CA 1.448 53.480 52.037 -0.009 0.000 0.656 198 A CB -0.537 18.457 19.000 -0.010 0.000 0.800 198 A HN 0.899 nan 8.150 nan 0.000 0.453 199 A N -0.662 122.151 122.820 -0.013 0.000 2.167 199 A HA 0.151 4.471 4.320 0.000 0.000 0.214 199 A C 1.851 179.426 177.584 -0.015 0.000 1.151 199 A CA 0.778 52.805 52.037 -0.016 0.000 0.735 199 A CB -0.515 18.474 19.000 -0.018 0.000 0.802 199 A HN 0.496 nan 8.150 nan 0.000 0.467 200 I N -0.231 120.332 120.570 -0.012 0.000 2.700 200 I HA -0.272 3.898 4.170 0.000 0.000 0.261 200 I C 2.753 178.864 176.117 -0.010 0.000 1.219 200 I CA 0.841 62.135 61.300 -0.011 0.000 1.463 200 I CB -0.112 37.882 38.000 -0.009 0.000 1.092 200 I HN 0.450 nan 8.210 nan 0.000 0.452 201 I N -0.340 120.224 120.570 -0.010 0.000 2.113 201 I HA -0.314 3.856 4.170 0.000 0.000 0.242 201 I C 2.499 178.611 176.117 -0.008 0.000 1.057 201 I CA 2.661 63.956 61.300 -0.009 0.000 1.314 201 I CB -1.543 36.450 38.000 -0.011 0.000 1.022 201 I HN 0.131 nan 8.210 nan 0.000 0.408 202 V N 1.367 121.275 119.914 -0.009 0.000 2.261 202 V HA -0.182 3.938 4.120 0.000 0.000 0.246 202 V C 0.631 176.721 176.094 -0.006 0.000 1.047 202 V CA 2.681 64.977 62.300 -0.006 0.000 1.015 202 V CB -1.884 29.935 31.823 -0.006 0.000 0.642 202 V HN 0.615 nan 8.190 nan 0.000 0.446 203 P HA -0.152 nan 4.420 nan 0.000 0.217 203 P C 1.785 179.080 177.300 -0.008 0.000 1.150 203 P CA 2.373 65.468 63.100 -0.008 0.000 0.832 203 P CB -0.132 31.562 31.700 -0.009 0.000 0.787 204 Q N 0.491 120.287 119.800 -0.007 0.000 2.050 204 Q HA -0.082 4.258 4.340 0.000 0.000 0.202 204 Q C 2.408 178.405 176.000 -0.005 0.000 0.980 204 Q CA 2.281 58.081 55.803 -0.005 0.000 0.840 204 Q CB -1.898 26.837 28.738 -0.004 0.000 0.898 204 Q HN 0.304 nan 8.270 nan 0.000 0.424 205 A N 0.349 123.166 122.820 -0.005 0.000 1.986 205 A HA -0.055 4.265 4.320 0.000 0.000 0.220 205 A C 2.378 179.957 177.584 -0.007 0.000 1.171 205 A CA 1.635 53.670 52.037 -0.004 0.000 0.640 205 A CB -0.420 18.578 19.000 -0.003 0.000 0.811 205 A HN 0.611 nan 8.150 nan 0.000 0.451 206 L N -0.883 120.333 121.223 -0.012 0.000 2.131 206 L HA -0.099 4.241 4.340 0.000 0.000 0.206 206 L C 1.932 178.790 176.870 -0.019 0.000 1.087 206 L CA 1.050 55.877 54.840 -0.022 0.000 0.767 206 L CB -0.592 41.450 42.059 -0.028 0.000 0.917 206 L HN 0.309 nan 8.230 nan 0.000 0.441 207 D N 0.106 120.499 120.400 -0.012 0.000 2.182 207 D HA -0.237 4.403 4.640 0.000 0.000 0.201 207 D C 1.923 178.223 176.300 0.001 0.000 0.986 207 D CA 1.325 55.321 54.000 -0.006 0.000 0.847 207 D CB 0.127 40.926 40.800 -0.002 0.000 0.942 207 D HN 0.363 nan 8.370 nan 0.000 0.467 208 E N 1.206 121.407 120.200 0.001 0.000 2.028 208 E HA -0.097 4.254 4.350 0.000 0.000 0.191 208 E C 1.991 178.600 176.600 0.014 0.000 0.988 208 E CA 1.414 57.818 56.400 0.007 0.000 0.799 208 E CB -0.227 29.475 29.700 0.005 0.000 0.755 208 E HN 0.127 nan 8.360 nan 0.000 0.447 209 A N 0.666 123.493 122.820 0.010 0.000 2.070 209 A HA -0.191 4.130 4.320 0.000 0.000 0.220 209 A C 2.008 179.614 177.584 0.037 0.000 1.159 209 A CA 1.636 53.687 52.037 0.022 0.000 0.656 209 A CB -0.661 18.342 19.000 0.004 0.000 0.800 209 A HN 0.383 nan 8.150 nan 0.000 0.453 210 D N 0.492 120.899 120.400 0.012 0.000 2.084 210 D HA -0.197 4.444 4.640 0.000 0.000 0.194 210 D C 2.248 178.586 176.300 0.063 0.000 0.990 210 D CA 1.789 55.795 54.000 0.012 0.000 0.826 210 D CB -0.096 40.700 40.800 -0.006 0.000 0.971 210 D HN 0.686 nan 8.370 nan 0.000 0.453 211 R N 0.185 120.713 120.500 0.047 0.000 2.153 211 R HA 0.064 4.405 4.340 0.000 0.000 0.218 211 R C 2.715 179.045 176.300 0.050 0.000 1.072 211 R CA 0.501 56.629 56.100 0.048 0.000 0.990 211 R CB -0.744 29.573 30.300 0.028 0.000 0.889 211 R HN 0.170 nan 8.270 nan 0.000 0.452 212 L N 0.141 121.394 121.223 0.051 0.000 1.989 212 L HA -0.211 4.130 4.340 0.000 0.000 0.211 212 L C 2.583 179.484 176.870 0.052 0.000 1.071 212 L CA 1.857 56.721 54.840 0.040 0.000 0.749 212 L CB -0.601 41.482 42.059 0.039 0.000 0.890 212 L HN 0.190 nan 8.230 nan 0.000 0.431 213 Y N 0.803 121.084 120.300 -0.032 0.000 2.165 213 Y HA -0.359 4.191 4.550 0.000 0.000 0.286 213 Y C 2.870 178.747 175.900 -0.038 0.000 1.155 213 Y CA 2.543 60.618 58.100 -0.042 0.000 1.164 213 Y CB -0.343 38.080 38.460 -0.061 0.000 0.978 213 Y HN 0.085 nan 8.280 nan 0.000 0.513 214 R N 0.231 120.833 120.500 0.169 0.000 2.152 214 R HA -0.121 4.219 4.340 0.000 0.000 0.232 214 R C 2.339 178.641 176.300 0.003 0.000 1.117 214 R CA 1.680 57.833 56.100 0.088 0.000 0.981 214 R CB -2.052 28.302 30.300 0.089 0.000 0.870 214 R HN 0.622 nan 8.270 nan 0.000 0.451 215 S N -1.990 113.703 115.700 -0.012 0.000 2.515 215 S HA 0.296 4.766 4.470 0.000 0.000 0.231 215 S C 1.765 176.325 174.600 -0.066 0.000 0.987 215 S CA 1.081 59.264 58.200 -0.029 0.000 0.936 215 S CB 0.065 63.255 63.200 -0.017 0.000 0.766 215 S HN 1.749 nan 8.310 nan 0.000 0.528 216 G N 0.798 109.521 108.800 -0.128 0.000 2.148 216 G HA2 -0.254 3.707 3.960 0.000 0.000 0.203 216 G HA3 -0.254 3.707 3.960 0.000 0.000 0.203 216 G C -0.056 174.741 174.900 -0.171 0.000 0.993 216 G CA -0.004 44.994 45.100 -0.170 0.000 0.661 216 G HN 0.700 nan 8.290 nan 0.000 0.518 217 M N 0.943 120.453 119.600 -0.149 0.000 2.250 217 M HA 0.459 4.939 4.480 0.000 0.000 0.337 217 M C -0.197 176.017 176.300 -0.144 0.000 1.161 217 M CA 1.002 56.237 55.300 -0.108 0.000 1.088 217 M CB 0.508 33.075 32.600 -0.054 0.000 1.639 217 M HN 0.078 nan 8.290 nan 0.000 0.447 218 D N 3.380 123.729 120.400 -0.085 0.000 2.934 218 D HA 0.251 4.891 4.640 0.000 0.000 0.249 218 D C -2.103 174.177 176.300 -0.032 0.000 1.293 218 D CA -0.161 53.796 54.000 -0.072 0.000 0.812 218 D CB 0.369 41.117 40.800 -0.087 0.000 1.439 218 D HN 0.716 nan 8.370 nan 0.000 0.555 219 D N 1.649 122.041 120.400 -0.014 0.000 2.688 219 D HA 0.276 4.916 4.640 0.000 0.000 0.210 219 D C -2.026 174.278 176.300 0.008 0.000 1.333 219 D CA -1.326 52.672 54.000 -0.004 0.000 0.920 219 D CB 2.164 42.960 40.800 -0.006 0.000 1.554 219 D HN -0.099 nan 8.370 nan 0.000 0.579 220 P HA -0.172 nan 4.420 nan 0.000 0.217 220 P C 0.746 178.054 177.300 0.014 0.000 1.162 220 P CA 1.165 64.275 63.100 0.017 0.000 0.901 220 P CB 0.271 31.979 31.700 0.014 0.000 0.793 221 D N -1.506 118.899 120.400 0.009 0.000 2.183 221 D HA -0.048 4.592 4.640 0.000 0.000 0.203 221 D C 1.895 178.200 176.300 0.007 0.000 0.969 221 D CA 1.228 55.233 54.000 0.008 0.000 0.842 221 D CB -0.260 40.544 40.800 0.007 0.000 0.957 221 D HN 0.072 nan 8.370 nan 0.000 0.484 222 A N 1.108 123.931 122.820 0.005 0.000 1.969 222 A HA -0.038 4.282 4.320 0.000 0.000 0.218 222 A C 2.569 180.157 177.584 0.007 0.000 1.169 222 A CA 1.667 53.706 52.037 0.003 0.000 0.635 222 A CB -0.906 18.093 19.000 -0.002 0.000 0.810 222 A HN 0.268 nan 8.150 nan 0.000 0.445 223 L N -0.274 120.956 121.223 0.013 0.000 2.109 223 L HA -0.036 4.305 4.340 0.000 0.000 0.207 223 L C 2.395 179.274 176.870 0.016 0.000 1.086 223 L CA 2.711 57.563 54.840 0.020 0.000 0.760 223 L CB -1.554 40.526 42.059 0.036 0.000 0.910 223 L HN 0.704 nan 8.230 nan 0.000 0.437 224 E N -0.195 120.013 120.200 0.013 0.000 2.028 224 E HA -0.157 4.194 4.350 0.000 0.000 0.191 224 E C 2.406 179.012 176.600 0.010 0.000 0.988 224 E CA 1.456 57.864 56.400 0.012 0.000 0.799 224 E CB -0.188 29.519 29.700 0.012 0.000 0.755 224 E HN 0.655 nan 8.360 nan 0.000 0.447 225 A N 1.178 124.003 122.820 0.009 0.000 1.933 225 A HA -0.081 4.239 4.320 0.000 0.000 0.218 225 A C 2.399 179.986 177.584 0.006 0.000 1.175 225 A CA 1.741 53.782 52.037 0.007 0.000 0.628 225 A CB -0.781 18.222 19.000 0.005 0.000 0.814 225 A HN 0.432 nan 8.150 nan 0.000 0.444 226 A N -0.244 122.579 122.820 0.006 0.000 1.978 226 A HA 0.097 4.417 4.320 0.000 0.000 0.220 226 A C 2.340 179.928 177.584 0.006 0.000 1.170 226 A CA 2.380 54.420 52.037 0.006 0.000 0.636 226 A CB -1.098 17.907 19.000 0.007 0.000 0.810 226 A HN 1.169 nan 8.150 nan 0.000 0.448 227 I N -0.934 119.641 120.570 0.007 0.000 2.235 227 I HA 0.093 4.263 4.170 0.000 0.000 0.241 227 I C 2.849 178.970 176.117 0.005 0.000 1.085 227 I CA 2.328 63.632 61.300 0.006 0.000 1.378 227 I CB -2.061 35.943 38.000 0.007 0.000 1.076 227 I HN 0.609 nan 8.210 nan 0.000 0.415 228 R N 0.210 120.714 120.500 0.007 0.000 2.193 228 R HA -0.121 4.219 4.340 0.000 0.000 0.229 228 R C 2.176 178.478 176.300 0.003 0.000 1.110 228 R CA 2.121 58.225 56.100 0.006 0.000 0.988 228 R CB -2.125 28.180 30.300 0.008 0.000 0.871 228 R HN 0.733 nan 8.270 nan 0.000 0.458 229 T N -1.392 113.164 114.554 0.003 0.000 3.031 229 T HA 0.196 4.546 4.350 0.000 0.000 0.254 229 T C 2.124 176.824 174.700 0.000 0.000 1.060 229 T CA 0.975 63.075 62.100 0.001 0.000 1.135 229 T CB -0.228 68.641 68.868 0.002 0.000 0.896 229 T HN 0.545 nan 8.240 nan 0.000 0.472 230 F N 1.480 121.431 119.950 0.001 0.000 2.216 230 F HA 0.181 4.709 4.527 0.000 0.000 0.300 230 F C 2.797 178.596 175.800 -0.001 0.000 1.085 230 F CA 1.247 59.247 58.000 0.000 0.000 1.326 230 F CB -1.367 37.633 39.000 0.001 0.000 1.027 230 F HN 0.386 nan 8.300 nan 0.000 0.497 231 I N 0.513 121.081 120.570 -0.002 0.000 3.030 231 I HA 0.331 4.502 4.170 0.000 0.000 0.270 231 I C 2.593 178.707 176.117 -0.006 0.000 1.211 231 I CA 1.478 62.775 61.300 -0.004 0.000 1.479 231 I CB -1.714 36.283 38.000 -0.004 0.000 1.105 231 I HN 0.356 nan 8.210 nan 0.000 0.447 232 G N 0.402 109.199 108.800 -0.004 0.000 2.448 232 G HA2 -0.191 3.769 3.960 0.000 0.000 0.219 232 G HA3 -0.191 3.769 3.960 0.000 0.000 0.219 232 G C 1.924 176.821 174.900 -0.005 0.000 1.127 232 G CA 1.573 46.670 45.100 -0.004 0.000 0.766 232 G HN 0.866 nan 8.290 nan 0.000 0.552 233 R N -0.385 120.113 120.500 -0.004 0.000 2.170 233 R HA -0.019 4.321 4.340 0.000 0.000 0.242 233 R C 1.756 178.053 176.300 -0.005 0.000 1.145 233 R CA 1.872 57.970 56.100 -0.004 0.000 0.984 233 R CB -0.745 29.553 30.300 -0.003 0.000 0.869 233 R HN 0.534 nan 8.270 nan 0.000 0.455 234 Q N -0.020 119.776 119.800 -0.007 0.000 2.430 234 Q HA 0.297 4.638 4.340 0.000 0.000 0.245 234 Q C -2.098 173.896 176.000 -0.010 0.000 1.021 234 Q CA -2.585 53.213 55.803 -0.008 0.000 0.867 234 Q CB 1.985 30.718 28.738 -0.009 0.000 1.210 234 Q HN 0.131 nan 8.270 nan 0.000 0.487 235 P HA -0.205 nan 4.420 nan 0.000 0.215 235 P C 0.796 178.088 177.300 -0.013 0.000 1.157 235 P CA 1.319 64.413 63.100 -0.010 0.000 0.874 235 P CB 0.135 31.830 31.700 -0.008 0.000 0.790 236 L N -1.392 119.823 121.223 -0.014 0.000 2.089 236 L HA -0.178 4.162 4.340 0.000 0.000 0.213 236 L C 1.249 178.105 176.870 -0.024 0.000 1.079 236 L CA 0.802 55.632 54.840 -0.017 0.000 0.758 236 L CB -1.357 40.693 42.059 -0.015 0.000 0.891 236 L HN -0.054 nan 8.230 nan 0.000 0.433 237 A N 0.305 123.110 122.820 -0.025 0.000 2.484 237 A HA 0.316 4.636 4.320 0.000 0.000 0.268 237 A C 0.074 177.638 177.584 -0.034 0.000 1.114 237 A CA -0.023 51.994 52.037 -0.033 0.000 0.780 237 A CB 0.175 19.158 19.000 -0.029 0.000 1.061 237 A HN 0.042 nan 8.150 nan 0.000 0.505 238 V N 6.791 126.676 119.914 -0.047 0.000 2.205 238 V HA 0.169 4.289 4.120 0.000 0.000 0.263 238 V C -2.234 173.828 176.094 -0.054 0.000 1.138 238 V CA -1.304 60.970 62.300 -0.042 0.000 1.059 238 V CB 0.456 32.254 31.823 -0.041 0.000 1.232 238 V HN 0.733 nan 8.190 nan 0.000 0.469 239 P HA 0.153 nan 4.420 nan 0.000 0.258 239 P C 0.867 178.166 177.300 -0.001 0.000 1.172 239 P CA 0.822 63.906 63.100 -0.026 0.000 0.762 239 P CB 0.640 32.340 31.700 -0.001 0.000 0.764 240 E N 2.065 122.270 120.200 0.009 0.000 2.452 240 E HA 0.233 4.584 4.350 0.000 0.000 0.197 240 E C 0.378 177.069 176.600 0.152 0.000 1.022 240 E CA 0.459 56.907 56.400 0.081 0.000 0.890 240 E CB 0.417 30.180 29.700 0.105 0.000 0.918 240 E HN 0.332 nan 8.360 nan 0.000 0.496 241 V N 1.292 121.310 119.914 0.173 0.000 2.737 241 V HA 0.381 4.501 4.120 0.000 0.000 0.298 241 V C -1.431 174.734 176.094 0.119 0.000 1.163 241 V CA -0.861 61.532 62.300 0.154 0.000 0.925 241 V CB 1.907 33.843 31.823 0.189 0.000 1.037 241 V HN 0.404 nan 8.190 nan 0.000 0.433 242 I N 3.834 124.447 120.570 0.073 0.000 2.410 242 I HA 0.823 4.993 4.170 0.000 0.000 0.286 242 I C 0.167 176.307 176.117 0.039 0.000 1.009 242 I CA -0.428 60.903 61.300 0.051 0.000 1.111 242 I CB 1.666 39.686 38.000 0.033 0.000 1.262 242 I HN 0.753 nan 8.210 nan 0.000 0.443 243 A N 7.921 130.759 122.820 0.030 0.000 2.374 243 A HA 0.835 5.156 4.320 0.000 0.000 0.305 243 A C -0.895 176.688 177.584 -0.002 0.000 1.053 243 A CA -0.482 51.565 52.037 0.018 0.000 0.726 243 A CB 1.599 20.613 19.000 0.023 0.000 1.229 243 A HN 0.469 nan 8.150 nan 0.000 0.431 244 I N 2.975 123.544 120.570 -0.002 0.000 2.382 244 I HA 0.596 4.766 4.170 0.000 0.000 0.286 244 I C -0.221 175.890 176.117 -0.009 0.000 1.002 244 I CA -0.436 60.857 61.300 -0.011 0.000 1.135 244 I CB 1.024 39.025 38.000 0.001 0.000 1.288 244 I HN 0.631 nan 8.210 nan 0.000 0.448 245 R N 2.432 122.919 120.500 -0.022 0.000 2.739 245 R HA 0.279 4.619 4.340 0.000 0.000 0.271 245 R C -0.981 175.311 176.300 -0.015 0.000 1.010 245 R CA -0.978 55.115 56.100 -0.012 0.000 0.897 245 R CB 1.532 31.828 30.300 -0.005 0.000 1.236 245 R HN 0.505 nan 8.270 nan 0.000 0.466 246 D N 2.657 123.058 120.400 0.001 0.000 2.472 246 D HA 0.033 4.674 4.640 0.000 0.000 0.248 246 D C -1.432 174.885 176.300 0.027 0.000 1.174 246 D CA -1.274 52.732 54.000 0.009 0.000 0.883 246 D CB 1.090 41.898 40.800 0.013 0.000 1.149 246 D HN 0.065 nan 8.370 nan 0.000 0.488 247 P HA -0.066 nan 4.420 nan 0.000 0.222 247 P C 0.763 178.170 177.300 0.178 0.000 1.147 247 P CA 0.951 64.124 63.100 0.122 0.000 0.790 247 P CB 0.463 32.219 31.700 0.094 0.000 0.780 248 E N -1.180 119.070 120.200 0.084 0.000 2.079 248 E HA -0.052 4.299 4.350 0.000 0.000 0.191 248 E C 1.755 178.363 176.600 0.014 0.000 0.961 248 E CA 1.498 57.924 56.400 0.043 0.000 0.823 248 E CB -0.216 29.498 29.700 0.024 0.000 0.789 248 E HN 0.243 nan 8.360 nan 0.000 0.459 249 T N -1.572 112.989 114.554 0.012 0.000 3.081 249 T HA 0.130 4.480 4.350 0.000 0.000 0.250 249 T C 1.160 175.855 174.700 -0.007 0.000 1.100 249 T CA -0.090 62.007 62.100 -0.005 0.000 1.038 249 T CB -0.084 68.782 68.868 -0.003 0.000 0.962 249 T HN 0.200 nan 8.240 nan 0.000 0.516 250 L N -0.626 120.603 121.223 0.010 0.000 4.491 250 L HA -0.233 4.107 4.340 0.000 0.000 0.433 250 L C 0.718 177.588 176.870 -0.001 0.000 1.135 250 L CA 0.742 55.586 54.840 0.008 0.000 0.971 250 L CB -2.898 39.154 42.059 -0.012 0.000 1.949 250 L HN 0.714 nan 8.230 nan 0.000 0.953 251 E N 0.579 120.779 120.200 0.000 0.000 2.318 251 E HA 0.744 5.094 4.350 0.000 0.000 0.265 251 E C 0.734 177.336 176.600 0.004 0.000 1.069 251 E CA 0.200 56.600 56.400 0.000 0.000 0.893 251 E CB 0.378 30.078 29.700 -0.000 0.000 1.076 251 E HN 0.405 nan 8.360 nan 0.000 0.414 252 R N 0.317 120.820 120.500 0.005 0.000 2.738 252 R HA 0.577 4.918 4.340 0.000 0.000 0.268 252 R C 0.293 176.598 176.300 0.008 0.000 1.062 252 R CA 0.157 56.261 56.100 0.006 0.000 1.158 252 R CB -0.461 29.844 30.300 0.007 0.000 1.046 252 R HN 0.642 nan 8.270 nan 0.000 0.493 253 L N 1.661 122.890 121.223 0.010 0.000 2.331 253 L HA 0.548 4.889 4.340 0.000 0.000 0.268 253 L C -0.920 175.957 176.870 0.012 0.000 1.015 253 L CA -1.893 52.955 54.840 0.013 0.000 0.807 253 L CB 2.156 44.227 42.059 0.019 0.000 1.293 253 L HN 0.719 nan 8.230 nan 0.000 0.451 254 P HA 0.225 nan 4.420 nan 0.000 0.215 254 P C -0.288 177.018 177.300 0.010 0.000 1.134 254 P CA 0.410 63.516 63.100 0.010 0.000 0.894 254 P CB 0.735 32.440 31.700 0.008 0.000 0.805 255 A N -0.949 121.879 122.820 0.014 0.000 2.485 255 A HA 0.663 4.984 4.320 0.000 0.000 0.292 255 A C 0.482 178.086 177.584 0.033 0.000 1.147 255 A CA -0.567 51.477 52.037 0.012 0.000 0.750 255 A CB 0.547 19.549 19.000 0.003 0.000 1.331 255 A HN -0.049 nan 8.150 nan 0.000 0.419 256 L N -0.935 120.308 121.223 0.034 0.000 2.519 256 L HA 0.156 4.497 4.340 0.000 0.000 0.194 256 L C 0.461 177.407 176.870 0.127 0.000 1.072 256 L CA -0.141 54.769 54.840 0.116 0.000 0.845 256 L CB -0.717 41.424 42.059 0.138 0.000 1.138 256 L HN 0.568 nan 8.230 nan 0.000 0.487 257 Q N 1.405 121.158 119.800 -0.079 0.000 2.369 257 Q HA 0.047 4.387 4.340 0.000 0.000 0.295 257 Q C 1.078 177.091 176.000 0.021 0.000 1.075 257 Q CA 1.242 56.944 55.803 -0.168 0.000 0.941 257 Q CB 0.037 28.654 28.738 -0.202 0.000 1.260 257 Q HN 0.506 nan 8.270 nan 0.000 0.417 258 G N 2.041 110.889 108.800 0.081 0.000 2.203 258 G HA2 -0.328 3.632 3.960 0.000 0.000 0.263 258 G HA3 -0.328 3.632 3.960 0.000 0.000 0.263 258 G C -0.033 174.938 174.900 0.119 0.000 1.012 258 G CA 0.968 46.132 45.100 0.108 0.000 0.749 258 G HN 0.691 nan 8.290 nan 0.000 0.512 259 R N -1.126 119.468 120.500 0.157 0.000 2.584 259 R HA 0.628 4.968 4.340 0.000 0.000 0.276 259 R C -3.217 173.111 176.300 0.047 0.000 1.046 259 R CA -2.122 54.036 56.100 0.096 0.000 0.906 259 R CB 2.038 32.381 30.300 0.070 0.000 1.215 259 R HN 0.053 nan 8.270 nan 0.000 0.449 260 P HA 0.080 nan 4.420 nan 0.000 0.268 260 P C -0.255 176.978 177.300 -0.113 0.000 1.204 260 P CA -0.040 62.984 63.100 -0.126 0.000 0.768 260 P CB 0.798 32.463 31.700 -0.059 0.000 0.842 261 I N 0.974 121.420 120.570 -0.207 0.000 2.797 261 I HA 0.617 4.788 4.170 0.000 0.000 0.307 261 I C -1.196 174.805 176.117 -0.193 0.000 1.033 261 I CA -1.695 59.519 61.300 -0.143 0.000 1.071 261 I CB 2.135 40.081 38.000 -0.091 0.000 1.255 261 I HN 0.094 nan 8.210 nan 0.000 0.445 262 L N 5.696 126.820 121.223 -0.166 0.000 2.296 262 L HA 0.616 4.956 4.340 0.000 0.000 0.286 262 L C -1.016 175.750 176.870 -0.173 0.000 1.023 262 L CA -0.389 54.303 54.840 -0.247 0.000 0.812 262 L CB 1.662 43.545 42.059 -0.294 0.000 1.223 262 L HN 0.534 nan 8.230 nan 0.000 0.421 263 V N 4.991 124.796 119.914 -0.180 0.000 2.370 263 V HA 0.818 4.938 4.120 0.000 0.000 0.283 263 V C 0.149 176.180 176.094 -0.104 0.000 1.023 263 V CA -0.316 61.919 62.300 -0.108 0.000 0.857 263 V CB 1.026 32.799 31.823 -0.083 0.000 0.985 263 V HN 0.928 nan 8.190 nan 0.000 0.443 264 A N 6.453 129.243 122.820 -0.051 0.000 2.319 264 A HA 0.888 5.209 4.320 0.000 0.000 0.310 264 A C -0.960 176.649 177.584 0.042 0.000 1.152 264 A CA -0.488 51.544 52.037 -0.009 0.000 0.783 264 A CB 0.905 19.908 19.000 0.005 0.000 1.184 264 A HN 0.805 nan 8.150 nan 0.000 0.474 265 L N 2.698 123.964 121.223 0.072 0.000 2.345 265 L HA 0.417 4.757 4.340 0.000 0.000 0.274 265 L C -1.095 175.893 176.870 0.197 0.000 0.999 265 L CA -0.298 54.601 54.840 0.099 0.000 0.849 265 L CB 1.392 43.482 42.059 0.053 0.000 1.220 265 L HN 0.721 nan 8.230 nan 0.000 0.422 266 F N 4.830 124.789 119.950 0.015 0.000 2.329 266 F HA 0.434 4.961 4.527 -0.001 0.000 0.362 266 F C -0.300 175.506 175.800 0.010 0.000 1.113 266 F CA -0.713 57.297 58.000 0.016 0.000 1.212 266 F CB 0.803 39.815 39.000 0.019 0.000 1.509 266 F HN 0.033 nan 8.300 nan 0.000 0.546 267 V N 6.394 126.215 119.914 -0.155 0.000 2.334 267 V HA 0.374 4.494 4.120 0.000 0.000 0.281 267 V C 0.256 176.199 176.094 -0.251 0.000 1.016 267 V CA -0.902 61.302 62.300 -0.160 0.000 0.832 267 V CB 1.277 33.061 31.823 -0.064 0.000 0.999 267 V HN 0.497 nan 8.190 nan 0.000 0.439 268 R N 3.950 124.291 120.500 -0.265 0.000 2.347 268 R HA 0.608 4.948 4.340 0.000 0.000 0.304 268 R C -0.721 175.512 176.300 -0.112 0.000 1.072 268 R CA -0.173 55.800 56.100 -0.212 0.000 0.980 268 R CB 1.002 31.189 30.300 -0.189 0.000 0.986 268 R HN 0.697 nan 8.270 nan 0.000 0.448 269 V N 3.891 123.756 119.914 -0.081 0.000 2.350 269 V HA 0.538 4.658 4.120 0.000 0.000 0.285 269 V C 0.896 176.974 176.094 -0.027 0.000 1.014 269 V CA 0.355 62.628 62.300 -0.045 0.000 0.831 269 V CB 1.043 32.846 31.823 -0.033 0.000 1.000 269 V HN 1.021 nan 8.190 nan 0.000 0.433 270 G N 4.177 112.962 108.800 -0.026 0.000 2.595 270 G HA2 0.067 4.027 3.960 0.000 0.000 0.297 270 G HA3 0.067 4.027 3.960 0.000 0.000 0.297 270 G C 1.094 175.981 174.900 -0.020 0.000 1.181 270 G CA 1.198 46.288 45.100 -0.016 0.000 0.963 270 G HN 2.348 nan 8.290 nan 0.000 0.541 271 A N -0.374 122.442 122.820 -0.006 0.000 2.390 271 A HA 0.628 4.948 4.320 0.000 0.000 0.232 271 A C 0.935 178.541 177.584 0.036 0.000 1.233 271 A CA 1.748 53.773 52.037 -0.020 0.000 0.907 271 A CB 0.233 19.190 19.000 -0.072 0.000 0.967 271 A HN 1.256 nan 8.150 nan 0.000 0.512 272 T N 0.969 115.562 114.554 0.064 0.000 2.779 272 T HA 0.441 4.791 4.350 0.000 0.000 0.280 272 T C -0.307 174.380 174.700 -0.022 0.000 0.987 272 T CA -0.470 61.701 62.100 0.118 0.000 0.966 272 T CB 1.199 70.144 68.868 0.129 0.000 0.933 272 T HN 0.322 nan 8.240 nan 0.000 0.442 273 R N 2.880 123.348 120.500 -0.052 0.000 2.287 273 R HA 0.373 4.714 4.340 0.000 0.000 0.327 273 R C -0.399 175.775 176.300 -0.210 0.000 1.109 273 R CA -0.425 55.489 56.100 -0.309 0.000 1.013 273 R CB 0.116 30.181 30.300 -0.392 0.000 1.126 273 R HN 0.498 nan 8.270 nan 0.000 0.503 274 L N 4.138 125.251 121.223 -0.184 0.000 2.331 274 L HA 0.329 4.669 4.340 0.000 0.000 0.278 274 L C -0.210 176.685 176.870 0.041 0.000 1.106 274 L CA -0.683 54.132 54.840 -0.042 0.000 0.824 274 L CB 0.619 42.655 42.059 -0.040 0.000 1.142 274 L HN 0.351 nan 8.230 nan 0.000 0.443 275 L N 3.510 124.834 121.223 0.168 0.000 2.334 275 L HA 0.676 5.016 4.340 0.000 0.000 0.276 275 L C -0.864 176.089 176.870 0.139 0.000 1.014 275 L CA 0.161 55.157 54.840 0.259 0.000 0.815 275 L CB 1.717 43.969 42.059 0.321 0.000 1.268 275 L HN 0.517 nan 8.230 nan 0.000 0.428 276 D N 2.123 122.594 120.400 0.118 0.000 2.623 276 D HA 0.476 5.117 4.640 0.000 0.000 0.241 276 D C -1.838 174.486 176.300 0.041 0.000 1.241 276 D CA -0.383 53.658 54.000 0.068 0.000 0.788 276 D CB 1.893 42.714 40.800 0.036 0.000 1.413 276 D HN 0.631 nan 8.370 nan 0.000 0.429 277 N N 1.239 119.943 118.700 0.006 0.000 2.331 277 N HA 0.496 5.236 4.740 0.000 0.000 0.280 277 N C -1.146 174.288 175.510 -0.127 0.000 1.155 277 N CA -0.578 52.425 53.050 -0.078 0.000 0.822 277 N CB 3.023 41.449 38.487 -0.101 0.000 1.619 277 N HN 0.283 nan 8.380 nan 0.000 0.476 278 R N 0.804 121.183 120.500 -0.201 0.000 2.626 278 R HA 0.434 4.774 4.340 0.000 0.000 0.274 278 R C -1.579 174.546 176.300 -0.292 0.000 1.031 278 R CA -0.563 55.414 56.100 -0.205 0.000 0.898 278 R CB 1.819 32.045 30.300 -0.123 0.000 1.222 278 R HN 0.280 nan 8.270 nan 0.000 0.455 279 V N 5.783 125.526 119.914 -0.284 0.000 2.432 279 V HA 0.409 4.529 4.120 0.000 0.000 0.275 279 V C 0.036 175.991 176.094 -0.231 0.000 1.043 279 V CA -0.240 61.901 62.300 -0.265 0.000 0.925 279 V CB 1.169 32.884 31.823 -0.181 0.000 0.985 279 V HN 0.568 nan 8.190 nan 0.000 0.466 280 I N 4.321 124.697 120.570 -0.323 0.000 2.465 280 I HA 0.802 4.972 4.170 0.000 0.000 0.291 280 I C 0.656 176.310 176.117 -0.771 0.000 1.014 280 I CA -0.022 60.996 61.300 -0.469 0.000 1.093 280 I CB 1.717 39.421 38.000 -0.494 0.000 1.267 280 I HN 0.881 nan 8.210 nan 0.000 0.431 281 G N 4.837 113.157 108.800 -0.801 0.000 2.660 281 G HA2 -0.065 3.895 3.960 0.000 0.000 0.215 281 G HA3 -0.065 3.895 3.960 0.000 0.000 0.215 281 G C -0.916 173.518 174.900 -0.778 0.000 1.345 281 G CA -0.272 44.229 45.100 -0.998 0.000 0.877 281 G HN 1.038 nan 8.290 nan 0.000 0.549 282 H N 0.000 119.067 119.070 -0.006 0.000 2.539 282 H HA 0.000 4.557 4.556 0.001 0.000 0.296 282 H CA 0.000 56.057 56.048 0.015 0.000 1.023 282 H CB 0.000 29.770 29.762 0.014 0.000 1.292 282 H HN 0.000 nan 8.280 nan 0.000 0.496