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 3fh6_1_I DATA FIRST_RESID 3 DATA SEQUENCE MVQPKSQKAR LFITHLLLLL FIAAIMFPLL MVVAISLRQX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX RITPPPFPVL LWLWNSVKVA GISAIGIVAL DATA SEQUENCE STTCAYAFAR MRFPGKATLL KGMLIFQMFP AVLSLVALYA LFDRLGEYIP DATA SEQUENCE FIGLNTHGGV IFAYLGGIAL HVWTIKGYFE TIDSSLEEAA ALDGATPWQA DATA SEQUENCE FRLVLLPLSV PILAVVFILS FIAAITEVPV ASLLLRDVNS YTLAVGMQQY DATA SEQUENCE LNPQNYLWGD FAAAAVMSAL PITIVFLLAQ RWLVN 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 3 M HA 0.000 nan 4.480 nan 0.000 0.227 3 M C 0.000 176.295 176.300 -0.008 0.000 1.140 3 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 3 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 4 V N 1.864 121.773 119.914 -0.008 0.000 3.214 4 V HA 0.546 4.666 4.120 -0.001 0.000 0.306 4 V C -0.753 175.334 176.094 -0.012 0.000 1.078 4 V CA 0.381 62.675 62.300 -0.009 0.000 1.077 4 V CB 1.578 33.396 31.823 -0.008 0.000 1.121 4 V HN 0.888 nan 8.190 nan 0.000 0.468 5 Q N 2.524 122.315 119.800 -0.014 0.000 4.085 5 Q HA 0.130 4.470 4.340 -0.001 0.000 0.116 5 Q C -2.067 173.920 176.000 -0.022 0.000 0.725 5 Q CA -0.413 55.379 55.803 -0.017 0.000 0.890 5 Q CB 0.341 29.068 28.738 -0.019 0.000 1.522 5 Q HN 0.723 nan 8.270 nan 0.000 0.430 6 P HA -0.094 nan 4.420 nan 0.000 0.217 6 P C 0.284 177.568 177.300 -0.027 0.000 1.151 6 P CA 0.416 63.502 63.100 -0.022 0.000 0.828 6 P CB 0.313 32.003 31.700 -0.017 0.000 0.788 7 K N 2.570 122.956 120.400 -0.023 0.000 2.188 7 K HA -0.011 4.308 4.320 -0.001 0.000 0.203 7 K C 0.462 177.043 176.600 -0.031 0.000 1.033 7 K CA 1.065 57.338 56.287 -0.023 0.000 1.296 7 K CB -1.633 30.856 32.500 -0.019 0.000 1.009 7 K HN 0.438 nan 8.250 nan 0.000 0.243 8 S N -0.410 115.267 115.700 -0.039 0.000 3.667 8 S HA -0.178 4.292 4.470 -0.001 0.000 0.405 8 S C 0.924 175.483 174.600 -0.068 0.000 0.913 8 S CA 0.754 58.922 58.200 -0.053 0.000 1.288 8 S CB -0.775 62.400 63.200 -0.043 0.000 0.905 8 S HN 0.498 nan 8.310 nan 0.000 0.550 9 Q N 1.656 121.411 119.800 -0.074 0.000 2.016 9 Q HA 0.046 4.385 4.340 -0.001 0.000 0.200 9 Q C 2.148 178.067 176.000 -0.136 0.000 0.978 9 Q CA 2.220 57.974 55.803 -0.083 0.000 0.833 9 Q CB -0.331 28.366 28.738 -0.068 0.000 0.895 9 Q HN 0.897 nan 8.270 nan 0.000 0.427 10 K N -0.124 120.154 120.400 -0.202 0.000 2.074 10 K HA -0.163 4.157 4.320 -0.001 0.000 0.209 10 K C 1.984 178.312 176.600 -0.453 0.000 1.048 10 K CA 1.199 57.241 56.287 -0.407 0.000 0.926 10 K CB -0.185 32.038 32.500 -0.463 0.000 0.713 10 K HN 0.198 nan 8.250 nan 0.000 0.444 11 A N 1.785 124.454 122.820 -0.252 0.000 1.859 11 A HA -0.251 4.069 4.320 -0.001 0.000 0.217 11 A C 2.068 179.612 177.584 -0.067 0.000 1.198 11 A CA 1.826 53.778 52.037 -0.142 0.000 0.629 11 A CB -0.569 18.387 19.000 -0.073 0.000 0.830 11 A HN 0.284 nan 8.150 nan 0.000 0.446 12 R N -0.710 119.758 120.500 -0.053 0.000 2.081 12 R HA -0.024 4.316 4.340 -0.001 0.000 0.235 12 R C 2.182 178.497 176.300 0.025 0.000 1.131 12 R CA 1.307 57.402 56.100 -0.009 0.000 0.960 12 R CB -0.631 29.657 30.300 -0.019 0.000 0.856 12 R HN 0.507 nan 8.270 nan 0.000 0.436 13 L N 0.061 121.284 121.223 -0.001 0.000 1.990 13 L HA -0.223 4.117 4.340 -0.001 0.000 0.213 13 L C 2.446 179.505 176.870 0.316 0.000 1.072 13 L CA 1.717 56.610 54.840 0.089 0.000 0.755 13 L CB -0.455 41.627 42.059 0.039 0.000 0.889 13 L HN 0.189 nan 8.230 nan 0.000 0.432 14 F N 0.256 120.256 119.950 0.084 0.000 2.051 14 F HA -0.285 4.242 4.527 -0.001 0.000 0.296 14 F C 2.611 178.454 175.800 0.073 0.000 1.122 14 F CA 1.200 59.249 58.000 0.082 0.000 1.201 14 F CB -0.383 38.642 39.000 0.041 0.000 0.978 14 F HN 0.099 nan 8.300 nan 0.000 0.472 15 I N -1.087 119.639 120.570 0.261 0.000 2.151 15 I HA -0.272 3.897 4.170 -0.001 0.000 0.243 15 I C 2.126 178.313 176.117 0.117 0.000 1.080 15 I CA 1.878 63.266 61.300 0.147 0.000 1.339 15 I CB -1.500 36.558 38.000 0.097 0.000 1.039 15 I HN 0.055 nan 8.210 nan 0.000 0.409 16 T N -0.298 114.323 114.554 0.111 0.000 2.674 16 T HA -0.248 4.102 4.350 -0.001 0.000 0.265 16 T C 1.842 176.612 174.700 0.117 0.000 1.039 16 T CA 2.133 64.274 62.100 0.068 0.000 1.150 16 T CB -0.738 68.151 68.868 0.036 0.000 0.864 16 T HN 0.565 nan 8.240 nan 0.000 0.427 17 H N 0.895 120.000 119.070 0.058 0.000 2.267 17 H HA -0.092 4.464 4.556 -0.001 0.000 0.297 17 H C 2.420 177.767 175.328 0.032 0.000 1.080 17 H CA 1.609 57.688 56.048 0.053 0.000 1.278 17 H CB -0.196 29.625 29.762 0.098 0.000 1.365 17 H HN 0.332 nan 8.280 nan 0.000 0.489 18 L N -0.058 121.240 121.223 0.125 0.000 1.976 18 L HA -0.157 4.183 4.340 -0.001 0.000 0.209 18 L C 2.480 179.389 176.870 0.066 0.000 1.071 18 L CA 1.738 56.590 54.840 0.020 0.000 0.746 18 L CB -0.825 41.228 42.059 -0.010 0.000 0.890 18 L HN 0.320 nan 8.230 nan 0.000 0.432 19 L N -0.398 120.876 121.223 0.084 0.000 2.081 19 L HA -0.246 4.094 4.340 -0.001 0.000 0.212 19 L C 2.611 179.558 176.870 0.128 0.000 1.080 19 L CA 1.513 56.419 54.840 0.111 0.000 0.754 19 L CB -0.348 41.758 42.059 0.079 0.000 0.893 19 L HN 0.495 nan 8.230 nan 0.000 0.433 20 L N -0.621 120.637 121.223 0.058 0.000 2.012 20 L HA -0.259 4.080 4.340 -0.001 0.000 0.210 20 L C 2.295 179.246 176.870 0.135 0.000 1.073 20 L CA 1.808 56.669 54.840 0.035 0.000 0.748 20 L CB -1.009 41.082 42.059 0.052 0.000 0.891 20 L HN 0.247 nan 8.230 nan 0.000 0.431 21 L N -0.769 120.528 121.223 0.122 0.000 2.013 21 L HA -0.239 4.100 4.340 -0.001 0.000 0.212 21 L C 2.609 179.548 176.870 0.116 0.000 1.073 21 L CA 1.772 56.671 54.840 0.098 0.000 0.753 21 L CB -1.145 40.935 42.059 0.034 0.000 0.890 21 L HN 0.311 nan 8.230 nan 0.000 0.432 22 L N -1.376 119.925 121.223 0.131 0.000 1.990 22 L HA -0.291 4.049 4.340 -0.001 0.000 0.213 22 L C 2.628 179.595 176.870 0.161 0.000 1.072 22 L CA 1.820 56.733 54.840 0.122 0.000 0.755 22 L CB -1.683 40.457 42.059 0.134 0.000 0.889 22 L HN 0.152 nan 8.230 nan 0.000 0.432 23 F N 0.771 120.734 119.950 0.021 0.000 2.043 23 F HA -0.288 4.239 4.527 -0.001 0.000 0.297 23 F C 2.505 178.321 175.800 0.028 0.000 1.121 23 F CA 2.127 60.142 58.000 0.025 0.000 1.199 23 F CB -0.758 38.259 39.000 0.029 0.000 0.968 23 F HN 0.155 nan 8.300 nan 0.000 0.478 24 I N -0.736 119.976 120.570 0.236 0.000 2.163 24 I HA -0.201 3.968 4.170 -0.001 0.000 0.243 24 I C 2.376 178.546 176.117 0.088 0.000 1.085 24 I CA 1.669 63.051 61.300 0.137 0.000 1.347 24 I CB -1.714 36.352 38.000 0.110 0.000 1.044 24 I HN 0.025 nan 8.210 nan 0.000 0.408 25 A N 1.257 124.122 122.820 0.075 0.000 1.869 25 A HA -0.165 4.154 4.320 -0.001 0.000 0.218 25 A C 2.596 180.205 177.584 0.042 0.000 1.203 25 A CA 3.206 55.271 52.037 0.046 0.000 0.638 25 A CB -1.587 17.426 19.000 0.022 0.000 0.831 25 A HN 0.701 nan 8.150 nan 0.000 0.450 26 A N 0.594 123.421 122.820 0.013 0.000 1.849 26 A HA -0.088 4.232 4.320 -0.001 0.000 0.217 26 A C 1.609 179.226 177.584 0.056 0.000 1.202 26 A CA 1.494 53.534 52.037 0.005 0.000 0.629 26 A CB -1.082 17.873 19.000 -0.075 0.000 0.834 26 A HN 1.073 nan 8.150 nan 0.000 0.447 27 I N -3.932 116.650 120.570 0.020 0.000 2.566 27 I HA 0.150 4.319 4.170 -0.001 0.000 0.286 27 I C 0.376 176.525 176.117 0.054 0.000 1.060 27 I CA 0.358 61.678 61.300 0.033 0.000 2.222 27 I CB -0.236 37.775 38.000 0.018 0.000 1.534 27 I HN 0.244 nan 8.210 nan 0.000 0.987 28 M N 0.965 120.617 119.600 0.088 0.000 1.630 28 M HA 0.017 4.497 4.480 -0.001 0.000 0.257 28 M C 1.135 177.527 176.300 0.152 0.000 0.943 28 M CA 0.188 55.541 55.300 0.089 0.000 0.983 28 M CB -0.622 32.027 32.600 0.081 0.000 1.922 28 M HN 0.442 nan 8.290 nan 0.000 0.709 29 F N 3.578 123.530 119.950 0.003 0.000 2.063 29 F HA -0.111 4.415 4.527 -0.001 0.000 0.298 29 F C -0.949 174.863 175.800 0.019 0.000 1.109 29 F CA 2.286 60.293 58.000 0.010 0.000 1.212 29 F CB -1.932 37.074 39.000 0.010 0.000 0.973 29 F HN 0.045 nan 8.300 nan 0.000 0.480 30 P HA -0.242 nan 4.420 nan 0.000 0.214 30 P C 2.101 179.336 177.300 -0.109 0.000 1.169 30 P CA 3.049 66.058 63.100 -0.151 0.000 0.908 30 P CB -0.401 31.273 31.700 -0.044 0.000 0.791 31 L N -2.933 118.263 121.223 -0.045 0.000 2.012 31 L HA -0.172 4.168 4.340 -0.001 0.000 0.210 31 L C 2.484 179.321 176.870 -0.054 0.000 1.073 31 L CA 1.715 56.525 54.840 -0.051 0.000 0.748 31 L CB -1.884 40.157 42.059 -0.030 0.000 0.891 31 L HN -0.098 nan 8.230 nan 0.000 0.431 32 L N -0.437 120.782 121.223 -0.008 0.000 2.021 32 L HA -0.261 4.079 4.340 -0.001 0.000 0.215 32 L C 2.981 179.837 176.870 -0.022 0.000 1.074 32 L CA 1.484 56.340 54.840 0.027 0.000 0.760 32 L CB -0.455 41.696 42.059 0.154 0.000 0.889 32 L HN 0.385 nan 8.230 nan 0.000 0.433 33 M N -1.119 118.417 119.600 -0.106 0.000 2.149 33 M HA -0.166 4.313 4.480 -0.001 0.000 0.261 33 M C 2.350 178.561 176.300 -0.149 0.000 1.064 33 M CA 1.343 56.570 55.300 -0.122 0.000 1.102 33 M CB -1.397 31.078 32.600 -0.208 0.000 1.369 33 M HN 0.085 nan 8.290 nan 0.000 0.408 34 V N 0.095 119.907 119.914 -0.171 0.000 2.317 34 V HA -0.287 3.832 4.120 -0.001 0.000 0.251 34 V C 2.646 178.634 176.094 -0.176 0.000 1.065 34 V CA 1.825 63.992 62.300 -0.221 0.000 1.049 34 V CB -0.928 30.784 31.823 -0.185 0.000 0.651 34 V HN 0.243 nan 8.190 nan 0.000 0.450 35 V N 0.202 120.051 119.914 -0.108 0.000 2.231 35 V HA -0.272 3.848 4.120 -0.001 0.000 0.248 35 V C 2.280 178.335 176.094 -0.065 0.000 1.054 35 V CA 1.841 64.100 62.300 -0.068 0.000 1.015 35 V CB -1.235 30.572 31.823 -0.026 0.000 0.638 35 V HN 0.604 nan 8.190 nan 0.000 0.444 36 A N 1.021 123.811 122.820 -0.050 0.000 1.973 36 A HA 0.205 4.525 4.320 -0.001 0.000 0.199 36 A C 0.573 178.125 177.584 -0.053 0.000 1.443 36 A CA 1.058 53.083 52.037 -0.021 0.000 1.338 36 A CB -1.491 17.518 19.000 0.015 0.000 0.708 36 A HN 0.784 nan 8.150 nan 0.000 0.582 37 I N -6.715 113.806 120.570 -0.082 0.000 2.323 37 I HA 0.333 4.502 4.170 -0.001 0.000 0.314 37 I C -0.413 175.640 176.117 -0.107 0.000 2.286 37 I CA -0.181 61.063 61.300 -0.094 0.000 0.922 37 I CB 0.813 38.712 38.000 -0.168 0.000 1.711 37 I HN 0.155 nan 8.210 nan 0.000 0.659 38 S N 1.950 117.603 115.700 -0.078 0.000 4.266 38 S HA 0.286 4.755 4.470 -0.001 0.000 0.071 38 S C -0.553 174.022 174.600 -0.041 0.000 0.860 38 S CA 0.298 58.454 58.200 -0.072 0.000 0.847 38 S CB -0.407 62.752 63.200 -0.068 0.000 0.824 38 S HN 1.769 nan 8.310 nan 0.000 0.757 39 L N 1.226 122.433 121.223 -0.026 0.000 3.029 39 L HA 0.919 5.258 4.340 -0.001 0.000 0.231 39 L C 1.112 177.977 176.870 -0.007 0.000 1.327 39 L CA 0.253 55.086 54.840 -0.012 0.000 1.166 39 L CB -1.630 40.429 42.059 0.000 0.000 1.532 39 L HN 0.786 nan 8.230 nan 0.000 0.473 40 R N -0.359 120.134 120.500 -0.011 0.000 3.228 40 R HA 0.850 5.189 4.340 -0.001 0.000 0.219 40 R C 0.548 176.841 176.300 -0.012 0.000 1.071 40 R CA 1.570 57.666 56.100 -0.006 0.000 1.103 40 R CB -0.389 29.904 30.300 -0.011 0.000 0.854 40 R HN 2.303 nan 8.270 nan 0.000 0.479 74 I N -0.323 120.239 120.570 -0.014 0.000 2.645 74 I HA 0.728 4.897 4.170 -0.001 0.000 0.305 74 I C 0.517 176.624 176.117 -0.016 0.000 1.690 74 I CA 0.724 62.016 61.300 -0.014 0.000 0.771 74 I CB 0.007 38.000 38.000 -0.012 0.000 1.879 74 I HN 2.035 nan 8.210 nan 0.000 0.536 75 T N 0.393 114.936 114.554 -0.019 0.000 2.698 75 T HA 0.998 5.348 4.350 -0.001 0.000 0.295 75 T C -0.521 174.165 174.700 -0.024 0.000 1.007 75 T CA 0.172 62.257 62.100 -0.024 0.000 0.980 75 T CB 0.263 69.114 68.868 -0.028 0.000 1.036 75 T HN 2.291 nan 8.240 nan 0.000 0.526 76 P HA 0.819 nan 4.420 nan 0.000 0.361 76 P C -1.799 175.482 177.300 -0.032 0.000 1.178 76 P CA 1.140 64.224 63.100 -0.027 0.000 1.620 76 P CB 0.171 31.860 31.700 -0.019 0.000 2.906 77 P HA 0.271 nan 4.420 nan 0.000 0.245 77 P C 0.381 177.671 177.300 -0.016 0.000 0.635 77 P CA 3.996 67.087 63.100 -0.016 0.000 1.124 77 P CB -2.622 29.076 31.700 -0.002 0.000 0.635 78 P HA 0.120 nan 4.420 nan 0.000 0.299 78 P C -0.187 177.170 177.300 0.094 0.000 1.970 78 P CA 0.777 63.840 63.100 -0.062 0.000 1.766 78 P CB -1.375 30.295 31.700 -0.050 0.000 0.237 79 F N 0.060 120.066 119.950 0.093 0.000 2.504 79 F HA 0.355 4.882 4.527 -0.001 0.000 0.365 79 F C -0.960 174.790 175.800 -0.082 0.000 1.140 79 F CA -1.256 56.848 58.000 0.173 0.000 1.077 79 F CB -0.397 38.912 39.000 0.516 0.000 1.106 79 F HN 0.133 nan 8.300 nan 0.000 0.578 80 P HA -0.089 nan 4.420 nan 0.000 0.180 80 P C 1.291 177.723 177.300 -1.447 0.000 1.169 80 P CA 0.420 63.125 63.100 -0.658 0.000 1.228 80 P CB -0.089 31.303 31.700 -0.513 0.000 1.668 81 V N 1.993 121.339 119.914 -0.947 0.000 2.407 81 V HA -0.259 3.861 4.120 -0.001 0.000 0.248 81 V C 2.278 178.173 176.094 -0.331 0.000 1.055 81 V CA 1.588 63.402 62.300 -0.810 0.000 1.049 81 V CB -0.705 30.973 31.823 -0.241 0.000 0.662 81 V HN 0.413 nan 8.190 nan 0.000 0.455 82 L N -0.969 120.121 121.223 -0.222 0.000 1.991 82 L HA -0.317 4.023 4.340 -0.001 0.000 0.221 82 L C 2.439 179.355 176.870 0.077 0.000 1.079 82 L CA 2.035 56.846 54.840 -0.048 0.000 0.778 82 L CB -0.657 41.367 42.059 -0.059 0.000 0.893 82 L HN 0.318 nan 8.230 nan 0.000 0.437 83 L N -1.299 119.968 121.223 0.073 0.000 2.046 83 L HA -0.253 4.086 4.340 -0.001 0.000 0.208 83 L C 2.526 179.709 176.870 0.523 0.000 1.077 83 L CA 1.614 56.638 54.840 0.306 0.000 0.747 83 L CB -0.361 41.898 42.059 0.333 0.000 0.896 83 L HN 0.404 nan 8.230 nan 0.000 0.432 84 W N -0.849 120.538 121.300 0.145 0.000 2.290 84 W HA -0.374 4.286 4.660 -0.001 0.000 0.323 84 W C 2.482 179.051 176.519 0.083 0.000 1.260 84 W CA -0.063 57.357 57.345 0.124 0.000 1.266 84 W CB -0.435 29.086 29.460 0.102 0.000 1.149 84 W HN 0.221 nan 8.180 nan 0.000 0.482 85 L N 0.962 122.385 121.223 0.333 0.000 1.989 85 L HA -0.269 4.070 4.340 -0.001 0.000 0.211 85 L C 2.198 179.164 176.870 0.161 0.000 1.071 85 L CA 2.267 57.219 54.840 0.186 0.000 0.749 85 L CB -1.943 40.207 42.059 0.152 0.000 0.890 85 L HN 0.345 nan 8.230 nan 0.000 0.431 86 W N 1.259 122.607 121.300 0.080 0.000 2.318 86 W HA -0.312 4.348 4.660 -0.001 0.000 0.313 86 W C 2.235 178.768 176.519 0.023 0.000 1.221 86 W CA 1.827 59.201 57.345 0.048 0.000 1.266 86 W CB -0.454 29.037 29.460 0.052 0.000 1.150 86 W HN 0.368 nan 8.180 nan 0.000 0.496 87 N N 0.517 119.162 118.700 -0.091 0.000 2.069 87 N HA -0.173 4.567 4.740 -0.001 0.000 0.191 87 N C 1.876 177.213 175.510 -0.288 0.000 1.031 87 N CA 2.249 55.157 53.050 -0.235 0.000 0.852 87 N CB -0.900 37.603 38.487 0.026 0.000 1.018 87 N HN 0.056 nan 8.380 nan 0.000 0.423 88 S N 0.675 116.273 115.700 -0.170 0.000 2.389 88 S HA -0.132 4.338 4.470 -0.001 0.000 0.231 88 S C 2.247 176.632 174.600 -0.358 0.000 1.052 88 S CA 1.135 59.208 58.200 -0.211 0.000 1.053 88 S CB -0.429 62.685 63.200 -0.143 0.000 0.886 88 S HN 0.122 nan 8.310 nan 0.000 0.456 89 V N 1.868 121.543 119.914 -0.398 0.000 2.261 89 V HA -0.214 3.906 4.120 -0.001 0.000 0.246 89 V C 2.318 178.127 176.094 -0.475 0.000 1.047 89 V CA 1.730 63.756 62.300 -0.456 0.000 1.015 89 V CB -0.578 31.001 31.823 -0.406 0.000 0.642 89 V HN 0.454 nan 8.190 nan 0.000 0.446 90 K N -0.426 119.602 120.400 -0.621 0.000 2.074 90 K HA -0.194 4.125 4.320 -0.001 0.000 0.209 90 K C 2.073 178.512 176.600 -0.268 0.000 1.048 90 K CA 1.633 57.633 56.287 -0.478 0.000 0.926 90 K CB -0.579 31.567 32.500 -0.590 0.000 0.713 90 K HN 0.319 nan 8.250 nan 0.000 0.444 91 V N 1.279 121.039 119.914 -0.257 0.000 2.223 91 V HA -0.284 3.835 4.120 -0.001 0.000 0.244 91 V C 2.398 178.374 176.094 -0.197 0.000 1.045 91 V CA 2.165 64.383 62.300 -0.136 0.000 1.000 91 V CB -0.655 31.102 31.823 -0.110 0.000 0.635 91 V HN 0.418 nan 8.190 nan 0.000 0.445 92 A N -0.067 122.512 122.820 -0.403 0.000 1.883 92 A HA -0.109 4.210 4.320 -0.001 0.000 0.217 92 A C 2.331 179.655 177.584 -0.434 0.000 1.186 92 A CA 2.157 53.820 52.037 -0.623 0.000 0.624 92 A CB -1.409 16.888 19.000 -1.172 0.000 0.822 92 A HN 0.575 nan 8.150 nan 0.000 0.444 93 G N 0.893 109.537 108.800 -0.260 0.000 2.639 93 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.216 93 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.216 93 G C 1.564 176.566 174.900 0.170 0.000 1.267 93 G CA 1.641 46.918 45.100 0.295 0.000 0.801 93 G HN 0.987 nan 8.290 nan 0.000 0.592 94 I N -1.065 119.563 120.570 0.097 0.000 2.335 94 I HA -0.103 4.066 4.170 -0.001 0.000 0.251 94 I C 2.586 178.775 176.117 0.120 0.000 1.129 94 I CA 2.048 63.423 61.300 0.124 0.000 1.402 94 I CB -0.471 37.596 38.000 0.111 0.000 1.069 94 I HN 0.240 nan 8.210 nan 0.000 0.424 95 S N 1.638 117.381 115.700 0.072 0.000 2.359 95 S HA -0.238 4.232 4.470 -0.001 0.000 0.223 95 S C 2.311 176.944 174.600 0.055 0.000 1.039 95 S CA 1.880 60.125 58.200 0.076 0.000 1.042 95 S CB -0.615 62.560 63.200 -0.041 0.000 0.915 95 S HN 0.708 nan 8.310 nan 0.000 0.439 96 A N 1.558 124.371 122.820 -0.012 0.000 1.883 96 A HA -0.040 4.280 4.320 -0.001 0.000 0.217 96 A C 2.219 179.881 177.584 0.130 0.000 1.186 96 A CA 1.694 53.701 52.037 -0.051 0.000 0.624 96 A CB -1.016 17.703 19.000 -0.469 0.000 0.822 96 A HN 0.640 nan 8.150 nan 0.000 0.444 97 I N -0.374 120.338 120.570 0.237 0.000 2.145 97 I HA -0.324 3.845 4.170 -0.001 0.000 0.244 97 I C 2.693 178.916 176.117 0.176 0.000 1.075 97 I CA 1.469 62.937 61.300 0.279 0.000 1.332 97 I CB -0.690 37.455 38.000 0.241 0.000 1.033 97 I HN 0.445 nan 8.210 nan 0.000 0.410 98 G N 0.840 109.724 108.800 0.140 0.000 2.418 98 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.217 98 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.217 98 G C 1.644 176.609 174.900 0.108 0.000 1.158 98 G CA 0.707 45.868 45.100 0.101 0.000 0.771 98 G HN 0.346 nan 8.290 nan 0.000 0.545 99 I N 0.253 120.901 120.570 0.131 0.000 2.127 99 I HA -0.197 3.973 4.170 -0.001 0.000 0.241 99 I C 2.791 179.006 176.117 0.163 0.000 1.075 99 I CA 0.812 62.207 61.300 0.158 0.000 1.334 99 I CB -0.529 37.581 38.000 0.183 0.000 1.040 99 I HN 0.036 nan 8.210 nan 0.000 0.405 100 V N 1.072 121.078 119.914 0.154 0.000 2.295 100 V HA -0.305 3.815 4.120 -0.001 0.000 0.246 100 V C 2.773 178.925 176.094 0.096 0.000 1.049 100 V CA 2.003 64.369 62.300 0.110 0.000 1.024 100 V CB -1.034 30.867 31.823 0.130 0.000 0.648 100 V HN 0.515 nan 8.190 nan 0.000 0.447 101 A N -0.045 122.838 122.820 0.104 0.000 1.884 101 A HA -0.230 4.090 4.320 -0.001 0.000 0.219 101 A C 2.199 179.849 177.584 0.109 0.000 1.197 101 A CA 2.299 54.395 52.037 0.097 0.000 0.637 101 A CB -0.615 18.441 19.000 0.093 0.000 0.827 101 A HN 0.497 nan 8.150 nan 0.000 0.450 102 L N -1.154 120.129 121.223 0.101 0.000 2.023 102 L HA -0.121 4.218 4.340 -0.001 0.000 0.205 102 L C 2.894 179.833 176.870 0.115 0.000 1.073 102 L CA 1.622 56.520 54.840 0.096 0.000 0.745 102 L CB -1.067 41.036 42.059 0.073 0.000 0.900 102 L HN 0.358 nan 8.230 nan 0.000 0.435 103 S N -0.510 115.269 115.700 0.132 0.000 2.359 103 S HA -0.228 4.242 4.470 -0.001 0.000 0.223 103 S C 2.031 176.707 174.600 0.127 0.000 1.039 103 S CA 2.146 60.436 58.200 0.151 0.000 1.042 103 S CB -0.324 62.985 63.200 0.181 0.000 0.915 103 S HN 0.405 nan 8.310 nan 0.000 0.439 104 T N 1.598 116.214 114.554 0.103 0.000 2.643 104 T HA -0.134 4.215 4.350 -0.001 0.000 0.264 104 T C 2.372 177.230 174.700 0.264 0.000 1.045 104 T CA 2.169 64.340 62.100 0.118 0.000 1.155 104 T CB -0.833 68.075 68.868 0.068 0.000 0.863 104 T HN 0.781 nan 8.240 nan 0.000 0.420 105 T N -0.021 114.695 114.554 0.271 0.000 2.674 105 T HA -0.180 4.169 4.350 -0.001 0.000 0.265 105 T C 2.328 177.210 174.700 0.303 0.000 1.039 105 T CA 1.675 64.002 62.100 0.379 0.000 1.150 105 T CB -1.441 67.633 68.868 0.344 0.000 0.864 105 T HN 0.537 nan 8.240 nan 0.000 0.427 106 C N 2.484 121.878 119.300 0.156 0.000 2.413 106 C HA 0.123 4.582 4.460 -0.001 0.000 0.277 106 C C 3.306 178.275 174.990 -0.036 0.000 1.228 106 C CA 1.169 60.193 59.018 0.010 0.000 1.731 106 C CB -1.786 25.928 27.740 -0.043 0.000 2.042 106 C HN 0.721 nan 8.230 nan 0.000 0.468 107 A N -0.810 122.065 122.820 0.092 0.000 1.948 107 A HA -0.209 4.111 4.320 -0.001 0.000 0.220 107 A C 2.075 179.826 177.584 0.278 0.000 1.177 107 A CA 2.074 54.235 52.037 0.207 0.000 0.636 107 A CB -1.349 17.777 19.000 0.210 0.000 0.815 107 A HN 0.872 nan 8.150 nan 0.000 0.449 108 Y N 0.843 121.232 120.300 0.149 0.000 2.062 108 Y HA -0.296 4.254 4.550 -0.001 0.000 0.276 108 Y C 2.682 178.606 175.900 0.040 0.000 1.189 108 Y CA 1.599 59.739 58.100 0.067 0.000 1.130 108 Y CB -0.987 37.346 38.460 -0.211 0.000 0.959 108 Y HN 0.334 nan 8.280 nan 0.000 0.499 109 A N -0.012 122.774 122.820 -0.057 0.000 1.892 109 A HA -0.231 4.089 4.320 -0.001 0.000 0.218 109 A C 2.400 180.109 177.584 0.209 0.000 1.188 109 A CA 1.833 53.834 52.037 -0.060 0.000 0.631 109 A CB -1.618 17.349 19.000 -0.054 0.000 0.822 109 A HN 0.632 nan 8.150 nan 0.000 0.447 110 F N -0.193 119.855 119.950 0.163 0.000 2.043 110 F HA -0.259 4.268 4.527 -0.001 0.000 0.297 110 F C 2.935 178.684 175.800 -0.086 0.000 1.121 110 F CA 0.756 58.794 58.000 0.063 0.000 1.199 110 F CB -0.263 38.765 39.000 0.048 0.000 0.968 110 F HN 0.353 nan 8.300 nan 0.000 0.478 111 A N 0.280 123.205 122.820 0.175 0.000 1.825 111 A HA -0.142 4.177 4.320 -0.001 0.000 0.214 111 A C 2.234 179.771 177.584 -0.079 0.000 1.206 111 A CA 1.261 53.321 52.037 0.039 0.000 0.609 111 A CB -0.592 18.524 19.000 0.193 0.000 0.851 111 A HN 0.150 nan 8.150 nan 0.000 0.445 112 R N -0.472 119.928 120.500 -0.166 0.000 2.060 112 R HA 0.094 4.434 4.340 -0.001 0.000 0.225 112 R C 1.035 177.218 176.300 -0.194 0.000 1.155 112 R CA 0.816 56.775 56.100 -0.235 0.000 0.930 112 R CB -1.067 29.012 30.300 -0.369 0.000 0.829 112 R HN 0.548 nan 8.270 nan 0.000 0.433 113 M N 3.176 122.634 119.600 -0.236 0.000 3.139 113 M HA 0.039 4.518 4.480 -0.001 0.000 0.266 113 M C -0.005 176.316 176.300 0.036 0.000 1.598 113 M CA 0.334 55.571 55.300 -0.104 0.000 1.645 113 M CB -0.268 32.249 32.600 -0.138 0.000 1.395 113 M HN -0.041 nan 8.290 nan 0.000 0.504 114 R N 2.186 122.660 120.500 -0.044 0.000 2.919 114 R HA 0.341 4.680 4.340 -0.001 0.000 0.271 114 R C -0.296 176.037 176.300 0.055 0.000 0.995 114 R CA 0.696 56.730 56.100 -0.110 0.000 1.158 114 R CB 0.224 30.467 30.300 -0.094 0.000 1.071 114 R HN 0.605 nan 8.270 nan 0.000 0.476 115 F N -3.169 116.773 119.950 -0.014 0.000 3.548 115 F HA 0.295 4.821 4.527 -0.001 0.000 0.326 115 F C -2.946 172.857 175.800 0.005 0.000 1.036 115 F CA -2.078 55.918 58.000 -0.007 0.000 0.820 115 F CB -0.229 38.767 39.000 -0.006 0.000 1.590 115 F HN 0.341 nan 8.300 nan 0.000 0.460 116 P HA 0.313 nan 4.420 nan 0.000 0.265 116 P C 0.423 177.910 177.300 0.312 0.000 1.222 116 P CA 1.056 64.339 63.100 0.304 0.000 0.767 116 P CB 0.391 32.219 31.700 0.215 0.000 0.801 117 G N 4.169 113.023 108.800 0.090 0.000 2.350 117 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.298 117 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.298 117 G C 0.859 175.756 174.900 -0.006 0.000 1.037 117 G CA 0.610 45.736 45.100 0.044 0.000 1.074 117 G HN 0.745 nan 8.290 nan 0.000 0.511 118 K N -0.626 119.610 120.400 -0.273 0.000 2.001 118 K HA 0.312 4.632 4.320 -0.001 0.000 0.208 118 K C 2.781 179.198 176.600 -0.306 0.000 1.048 118 K CA 1.379 57.421 56.287 -0.409 0.000 0.932 118 K CB -0.420 31.621 32.500 -0.766 0.000 0.715 118 K HN 0.771 nan 8.250 nan 0.000 0.437 119 A N 1.509 124.185 122.820 -0.240 0.000 1.892 119 A HA -0.222 4.098 4.320 -0.001 0.000 0.218 119 A C 2.460 179.980 177.584 -0.106 0.000 1.188 119 A CA 2.504 54.436 52.037 -0.175 0.000 0.631 119 A CB -1.422 17.508 19.000 -0.116 0.000 0.822 119 A HN 0.552 nan 8.150 nan 0.000 0.447 120 T N -0.639 113.875 114.554 -0.067 0.000 2.674 120 T HA -0.081 4.268 4.350 -0.001 0.000 0.265 120 T C 1.844 176.531 174.700 -0.022 0.000 1.039 120 T CA 1.555 63.640 62.100 -0.025 0.000 1.150 120 T CB -0.432 68.433 68.868 -0.005 0.000 0.864 120 T HN 0.356 nan 8.240 nan 0.000 0.427 121 L N 0.380 121.598 121.223 -0.008 0.000 1.989 121 L HA -0.056 4.283 4.340 -0.001 0.000 0.211 121 L C 2.760 179.629 176.870 -0.002 0.000 1.071 121 L CA 1.344 56.199 54.840 0.024 0.000 0.749 121 L CB -0.583 41.596 42.059 0.200 0.000 0.890 121 L HN 0.307 nan 8.230 nan 0.000 0.431 122 L N -0.073 121.065 121.223 -0.141 0.000 2.013 122 L HA -0.298 4.041 4.340 -0.001 0.000 0.212 122 L C 2.777 179.712 176.870 0.107 0.000 1.073 122 L CA 1.545 56.316 54.840 -0.114 0.000 0.753 122 L CB -0.464 41.365 42.059 -0.383 0.000 0.890 122 L HN 0.299 nan 8.230 nan 0.000 0.432 123 K N -0.171 120.268 120.400 0.064 0.000 2.044 123 K HA -0.212 4.107 4.320 -0.001 0.000 0.210 123 K C 1.941 178.572 176.600 0.051 0.000 1.049 123 K CA 1.789 58.122 56.287 0.076 0.000 0.927 123 K CB -0.406 32.117 32.500 0.038 0.000 0.713 123 K HN 0.375 nan 8.250 nan 0.000 0.443 124 G N 0.962 109.771 108.800 0.015 0.000 2.484 124 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.215 124 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.215 124 G C 1.441 176.342 174.900 0.002 0.000 1.219 124 G CA 1.136 46.225 45.100 -0.018 0.000 0.791 124 G HN 0.257 nan 8.290 nan 0.000 0.550 125 M N 0.213 119.794 119.600 -0.031 0.000 2.108 125 M HA -0.059 4.420 4.480 -0.001 0.000 0.257 125 M C 2.364 178.730 176.300 0.110 0.000 1.071 125 M CA 1.274 56.606 55.300 0.053 0.000 1.093 125 M CB -0.461 32.220 32.600 0.135 0.000 1.345 125 M HN 0.345 nan 8.290 nan 0.000 0.403 126 L N 0.066 121.340 121.223 0.084 0.000 1.933 126 L HA -0.278 4.061 4.340 -0.001 0.000 0.220 126 L C 2.266 179.137 176.870 0.002 0.000 1.078 126 L CA 1.798 56.632 54.840 -0.011 0.000 0.773 126 L CB -0.408 41.549 42.059 -0.170 0.000 0.890 126 L HN 0.259 nan 8.230 nan 0.000 0.434 127 I N -0.857 119.719 120.570 0.011 0.000 2.118 127 I HA -0.357 3.813 4.170 -0.001 0.000 0.241 127 I C 2.442 178.551 176.117 -0.013 0.000 1.070 127 I CA 1.699 63.004 61.300 0.008 0.000 1.327 127 I CB -0.411 37.606 38.000 0.027 0.000 1.034 127 I HN 0.263 nan 8.210 nan 0.000 0.405 128 F N 1.073 120.908 119.950 -0.192 0.000 2.032 128 F HA -0.389 4.138 4.527 -0.001 0.000 0.297 128 F C 2.844 178.454 175.800 -0.317 0.000 1.125 128 F CA 2.456 60.271 58.000 -0.309 0.000 1.202 128 F CB -0.725 38.180 39.000 -0.159 0.000 0.958 128 F HN 0.152 nan 8.300 nan 0.000 0.491 129 Q N 0.355 120.222 119.800 0.112 0.000 2.046 129 Q HA -0.223 4.117 4.340 -0.001 0.000 0.200 129 Q C 1.757 177.813 176.000 0.093 0.000 0.975 129 Q CA 1.623 57.481 55.803 0.092 0.000 0.836 129 Q CB -0.308 28.502 28.738 0.119 0.000 0.896 129 Q HN 0.515 nan 8.270 nan 0.000 0.428 130 M N -0.106 119.536 119.600 0.070 0.000 2.979 130 M HA 0.128 4.608 4.480 -0.001 0.000 0.192 130 M C -0.585 175.825 176.300 0.183 0.000 1.179 130 M CA 0.542 55.896 55.300 0.089 0.000 1.165 130 M CB -0.936 31.686 32.600 0.037 0.000 1.756 130 M HN -0.024 nan 8.290 nan 0.000 0.447 131 F N 2.147 122.100 119.950 0.006 0.000 2.403 131 F HA 0.384 4.911 4.527 -0.001 0.000 0.320 131 F C -1.144 174.652 175.800 -0.006 0.000 1.176 131 F CA -2.487 55.504 58.000 -0.014 0.000 1.206 131 F CB 0.843 39.827 39.000 -0.028 0.000 1.235 131 F HN 0.190 nan 8.300 nan 0.000 0.565 132 P HA 0.110 nan 4.420 nan 0.000 0.238 132 P C -0.629 176.647 177.300 -0.040 0.000 1.794 132 P CA -0.057 63.021 63.100 -0.038 0.000 1.088 132 P CB 0.262 31.893 31.700 -0.116 0.000 1.923 133 A N 3.159 126.000 122.820 0.034 0.000 2.461 133 A HA -0.018 4.301 4.320 -0.001 0.000 0.227 133 A C 0.803 178.390 177.584 0.006 0.000 1.824 133 A CA 0.174 52.238 52.037 0.044 0.000 1.828 133 A CB -1.409 17.637 19.000 0.076 0.000 0.679 133 A HN 0.469 nan 8.150 nan 0.000 0.668 134 V N -0.003 119.887 119.914 -0.040 0.000 2.834 134 V HA 0.294 4.414 4.120 -0.001 0.000 0.301 134 V C 1.250 177.322 176.094 -0.036 0.000 1.066 134 V CA -0.097 62.175 62.300 -0.047 0.000 1.052 134 V CB 0.638 32.414 31.823 -0.079 0.000 1.021 134 V HN 0.723 nan 8.190 nan 0.000 0.480 135 L N 4.137 125.346 121.223 -0.024 0.000 4.605 135 L HA -0.257 4.083 4.340 -0.001 0.000 0.441 135 L C 2.111 178.994 176.870 0.021 0.000 1.115 135 L CA 2.040 56.875 54.840 -0.008 0.000 0.959 135 L CB -2.347 39.698 42.059 -0.023 0.000 1.867 135 L HN 1.059 nan 8.230 nan 0.000 0.980 136 S N -2.003 113.716 115.700 0.032 0.000 2.382 136 S HA -0.130 4.340 4.470 -0.001 0.000 0.228 136 S C 1.831 176.480 174.600 0.082 0.000 1.027 136 S CA 1.409 59.650 58.200 0.068 0.000 0.991 136 S CB -0.416 62.833 63.200 0.082 0.000 0.823 136 S HN 0.606 nan 8.310 nan 0.000 0.469 137 L N 1.318 122.581 121.223 0.067 0.000 2.043 137 L HA -0.124 4.216 4.340 -0.001 0.000 0.212 137 L C 2.660 179.598 176.870 0.112 0.000 1.075 137 L CA 1.171 56.060 54.840 0.083 0.000 0.752 137 L CB -1.283 40.795 42.059 0.031 0.000 0.891 137 L HN 0.223 nan 8.230 nan 0.000 0.432 138 V N 0.588 120.547 119.914 0.075 0.000 2.220 138 V HA -0.393 3.726 4.120 -0.001 0.000 0.250 138 V C 2.858 179.024 176.094 0.119 0.000 1.056 138 V CA 2.271 64.622 62.300 0.084 0.000 1.016 138 V CB -1.121 30.730 31.823 0.047 0.000 0.639 138 V HN 0.538 nan 8.190 nan 0.000 0.446 139 A N -0.558 122.319 122.820 0.095 0.000 1.877 139 A HA -0.175 4.144 4.320 -0.001 0.000 0.216 139 A C 2.239 179.890 177.584 0.112 0.000 1.186 139 A CA 2.069 54.157 52.037 0.086 0.000 0.620 139 A CB -0.656 18.385 19.000 0.068 0.000 0.822 139 A HN 0.490 nan 8.150 nan 0.000 0.443 140 L N -2.149 119.166 121.223 0.153 0.000 1.978 140 L HA -0.295 4.044 4.340 -0.001 0.000 0.218 140 L C 2.609 179.669 176.870 0.318 0.000 1.075 140 L CA 2.382 57.371 54.840 0.249 0.000 0.767 140 L CB -0.782 41.450 42.059 0.289 0.000 0.890 140 L HN 0.573 nan 8.230 nan 0.000 0.434 141 Y N 0.280 120.665 120.300 0.142 0.000 2.081 141 Y HA -0.352 4.197 4.550 -0.001 0.000 0.280 141 Y C 2.471 178.431 175.900 0.100 0.000 1.163 141 Y CA 1.377 59.543 58.100 0.110 0.000 1.135 141 Y CB -0.649 37.837 38.460 0.044 0.000 0.970 141 Y HN 0.182 nan 8.280 nan 0.000 0.498 142 A N -0.090 122.794 122.820 0.107 0.000 1.859 142 A HA -0.257 4.063 4.320 -0.001 0.000 0.217 142 A C 2.254 179.813 177.584 -0.043 0.000 1.198 142 A CA 2.082 54.125 52.037 0.010 0.000 0.629 142 A CB -1.415 17.616 19.000 0.051 0.000 0.830 142 A HN 0.503 nan 8.150 nan 0.000 0.446 143 L N -1.568 119.645 121.223 -0.016 0.000 1.955 143 L HA -0.116 4.224 4.340 -0.001 0.000 0.213 143 L C 2.370 179.162 176.870 -0.131 0.000 1.072 143 L CA 2.102 56.892 54.840 -0.084 0.000 0.755 143 L CB -0.880 41.100 42.059 -0.132 0.000 0.888 143 L HN 0.424 nan 8.230 nan 0.000 0.432 144 F N -0.043 119.850 119.950 -0.094 0.000 2.154 144 F HA -0.307 4.220 4.527 -0.001 0.000 0.301 144 F C 2.373 178.055 175.800 -0.195 0.000 1.087 144 F CA 1.804 59.727 58.000 -0.129 0.000 1.274 144 F CB -0.526 38.400 39.000 -0.123 0.000 1.009 144 F HN 0.323 nan 8.300 nan 0.000 0.485 145 D N -0.032 120.295 120.400 -0.121 0.000 2.106 145 D HA -0.225 4.415 4.640 -0.001 0.000 0.191 145 D C 2.271 178.482 176.300 -0.149 0.000 0.997 145 D CA 1.587 55.454 54.000 -0.223 0.000 0.834 145 D CB -0.033 40.578 40.800 -0.315 0.000 0.956 145 D HN -0.085 nan 8.370 nan 0.000 0.448 146 R N -0.184 120.250 120.500 -0.111 0.000 2.091 146 R HA -0.014 4.326 4.340 -0.001 0.000 0.238 146 R C 2.425 178.716 176.300 -0.016 0.000 1.136 146 R CA 0.798 56.856 56.100 -0.070 0.000 0.959 146 R CB -0.771 29.541 30.300 0.021 0.000 0.856 146 R HN 0.315 nan 8.270 nan 0.000 0.437 147 L N -0.810 120.401 121.223 -0.020 0.000 1.976 147 L HA -0.118 4.222 4.340 -0.001 0.000 0.209 147 L C 2.173 179.020 176.870 -0.040 0.000 1.071 147 L CA 1.869 56.705 54.840 -0.007 0.000 0.746 147 L CB -0.969 41.015 42.059 -0.125 0.000 0.890 147 L HN 0.460 nan 8.230 nan 0.000 0.432 148 G N -0.016 108.747 108.800 -0.063 0.000 2.503 148 G HA2 -0.331 3.628 3.960 -0.001 0.000 0.221 148 G HA3 -0.331 3.628 3.960 -0.001 0.000 0.221 148 G C 1.260 176.075 174.900 -0.142 0.000 1.131 148 G CA 1.094 46.132 45.100 -0.102 0.000 0.756 148 G HN 0.688 nan 8.290 nan 0.000 0.572 149 E N -0.282 119.804 120.200 -0.190 0.000 2.007 149 E HA -0.209 4.141 4.350 -0.001 0.000 0.194 149 E C 2.189 178.654 176.600 -0.224 0.000 0.999 149 E CA 1.259 57.503 56.400 -0.260 0.000 0.811 149 E CB -0.688 28.762 29.700 -0.415 0.000 0.762 149 E HN 0.556 nan 8.360 nan 0.000 0.450 150 Y N 1.527 121.761 120.300 -0.109 0.000 2.090 150 Y HA -0.058 4.492 4.550 -0.001 0.000 0.274 150 Y C 1.611 177.418 175.900 -0.155 0.000 1.110 150 Y CA 0.164 58.200 58.100 -0.107 0.000 1.092 150 Y CB -0.237 38.166 38.460 -0.096 0.000 0.992 150 Y HN 0.020 nan 8.280 nan 0.000 0.479 151 I N 3.278 123.859 120.570 0.019 0.000 2.349 151 I HA 0.122 4.292 4.170 -0.001 0.000 0.302 151 I C -2.267 173.566 176.117 -0.473 0.000 1.180 151 I CA -2.961 58.194 61.300 -0.241 0.000 1.405 151 I CB -1.448 36.416 38.000 -0.226 0.000 1.474 151 I HN 0.003 nan 8.210 nan 0.000 0.632 152 P HA 0.007 nan 4.420 nan 0.000 0.276 152 P C 0.838 177.614 177.300 -0.873 0.000 1.264 152 P CA 0.122 62.935 63.100 -0.479 0.000 0.815 152 P CB 0.308 31.916 31.700 -0.154 0.000 1.121 153 F N -2.989 116.934 119.950 -0.045 0.000 2.577 153 F HA -0.387 4.139 4.527 -0.001 0.000 0.674 153 F C 1.556 177.298 175.800 -0.097 0.000 0.487 153 F CA 1.736 59.699 58.000 -0.060 0.000 0.689 153 F CB -2.723 36.257 39.000 -0.033 0.000 1.596 153 F HN 0.298 nan 8.300 nan 0.000 0.261 154 I N 0.850 121.354 120.570 -0.111 0.000 2.700 154 I HA 0.248 4.418 4.170 -0.001 0.000 0.261 154 I C 1.788 177.834 176.117 -0.119 0.000 1.219 154 I CA 0.822 61.997 61.300 -0.208 0.000 1.463 154 I CB -1.448 36.213 38.000 -0.565 0.000 1.092 154 I HN 0.561 nan 8.210 nan 0.000 0.452 155 G N 1.718 110.448 108.800 -0.117 0.000 2.443 155 G HA2 0.162 4.122 3.960 -0.001 0.000 0.286 155 G HA3 0.162 4.122 3.960 -0.001 0.000 0.286 155 G C 0.005 174.894 174.900 -0.018 0.000 1.393 155 G CA -0.560 44.524 45.100 -0.026 0.000 1.080 155 G HN 0.260 nan 8.290 nan 0.000 0.566 156 L N -0.420 120.781 121.223 -0.037 0.000 2.483 156 L HA 0.017 4.357 4.340 -0.001 0.000 0.277 156 L C 1.109 177.914 176.870 -0.109 0.000 1.248 156 L CA 0.681 55.458 54.840 -0.104 0.000 0.825 156 L CB 0.156 42.162 42.059 -0.089 0.000 1.096 156 L HN 0.859 nan 8.230 nan 0.000 0.512 157 N N 0.551 119.180 118.700 -0.119 0.000 2.641 157 N HA -0.193 4.546 4.740 -0.001 0.000 0.267 157 N C -0.881 174.544 175.510 -0.142 0.000 1.087 157 N CA 1.210 54.197 53.050 -0.104 0.000 0.731 157 N CB -0.468 37.980 38.487 -0.066 0.000 0.886 157 N HN 0.817 nan 8.380 nan 0.000 0.547 158 T N -0.541 113.910 114.554 -0.173 0.000 2.722 158 T HA 0.277 4.627 4.350 -0.001 0.000 0.314 158 T C 0.805 175.414 174.700 -0.152 0.000 1.675 158 T CA 0.011 61.966 62.100 -0.242 0.000 1.003 158 T CB 0.383 69.150 68.868 -0.169 0.000 1.602 158 T HN 0.378 nan 8.240 nan 0.000 0.496 159 H N 0.643 119.724 119.070 0.017 0.000 2.276 159 H HA 0.113 4.669 4.556 -0.001 0.000 0.301 159 H C 2.229 177.594 175.328 0.063 0.000 1.073 159 H CA 1.342 57.412 56.048 0.036 0.000 1.311 159 H CB -0.316 29.476 29.762 0.050 0.000 1.379 159 H HN 0.657 nan 8.280 nan 0.000 0.494 160 G N 0.143 109.060 108.800 0.194 0.000 2.442 160 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.219 160 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.219 160 G C 1.933 176.887 174.900 0.090 0.000 1.141 160 G CA 0.766 45.973 45.100 0.179 0.000 0.763 160 G HN 0.508 nan 8.290 nan 0.000 0.554 161 G N 0.461 109.250 108.800 -0.019 0.000 2.418 161 G HA2 -0.147 3.813 3.960 -0.001 0.000 0.217 161 G HA3 -0.147 3.813 3.960 -0.001 0.000 0.217 161 G C 1.782 176.637 174.900 -0.076 0.000 1.158 161 G CA 1.297 46.372 45.100 -0.042 0.000 0.771 161 G HN 0.335 nan 8.290 nan 0.000 0.545 162 V N 2.686 122.525 119.914 -0.126 0.000 2.261 162 V HA -0.224 3.895 4.120 -0.001 0.000 0.246 162 V C 2.868 178.864 176.094 -0.164 0.000 1.047 162 V CA 1.850 64.024 62.300 -0.210 0.000 1.015 162 V CB -0.768 31.019 31.823 -0.059 0.000 0.642 162 V HN 0.617 nan 8.190 nan 0.000 0.446 163 I N -1.956 118.730 120.570 0.193 0.000 2.118 163 I HA -0.286 3.883 4.170 -0.001 0.000 0.241 163 I C 2.479 178.799 176.117 0.338 0.000 1.070 163 I CA 2.141 63.667 61.300 0.377 0.000 1.327 163 I CB -1.021 37.202 38.000 0.371 0.000 1.034 163 I HN 0.165 nan 8.210 nan 0.000 0.405 164 F N 2.026 122.057 119.950 0.135 0.000 2.115 164 F HA -0.251 4.276 4.527 -0.001 0.000 0.300 164 F C 2.885 178.764 175.800 0.133 0.000 1.092 164 F CA 1.654 59.747 58.000 0.155 0.000 1.245 164 F CB -1.090 38.032 39.000 0.204 0.000 0.995 164 F HN 0.163 nan 8.300 nan 0.000 0.481 165 A N -0.601 122.406 122.820 0.312 0.000 1.873 165 A HA -0.252 4.068 4.320 -0.001 0.000 0.218 165 A C 2.059 179.660 177.584 0.028 0.000 1.193 165 A CA 1.952 54.077 52.037 0.147 0.000 0.629 165 A CB -1.467 17.484 19.000 -0.082 0.000 0.826 165 A HN 0.414 nan 8.150 nan 0.000 0.447 166 Y N -0.330 120.067 120.300 0.162 0.000 2.165 166 Y HA -0.182 4.368 4.550 -0.001 0.000 0.286 166 Y C 2.121 178.069 175.900 0.080 0.000 1.155 166 Y CA 0.916 59.074 58.100 0.097 0.000 1.164 166 Y CB -1.181 37.320 38.460 0.067 0.000 0.978 166 Y HN 0.171 nan 8.280 nan 0.000 0.513 167 L N 0.156 121.508 121.223 0.216 0.000 2.119 167 L HA -0.294 4.046 4.340 -0.001 0.000 0.226 167 L C 2.523 179.458 176.870 0.109 0.000 1.093 167 L CA 2.170 57.081 54.840 0.118 0.000 0.806 167 L CB -1.629 40.438 42.059 0.013 0.000 0.902 167 L HN 0.363 nan 8.230 nan 0.000 0.444 168 G N -1.464 107.402 108.800 0.110 0.000 2.687 168 G HA2 -0.060 3.900 3.960 -0.001 0.000 0.209 168 G HA3 -0.060 3.900 3.960 -0.001 0.000 0.209 168 G C 1.458 176.426 174.900 0.113 0.000 1.146 168 G CA 0.642 45.805 45.100 0.106 0.000 0.787 168 G HN 0.568 nan 8.290 nan 0.000 0.532 169 G N 1.096 109.965 108.800 0.115 0.000 2.744 169 G HA2 -0.007 3.953 3.960 -0.001 0.000 0.211 169 G HA3 -0.007 3.953 3.960 -0.001 0.000 0.211 169 G C 1.658 176.595 174.900 0.062 0.000 1.143 169 G CA 0.568 45.714 45.100 0.077 0.000 0.788 169 G HN 0.612 nan 8.290 nan 0.000 0.534 170 I N -0.620 120.022 120.570 0.119 0.000 2.248 170 I HA -0.147 4.022 4.170 -0.001 0.000 0.248 170 I C 2.834 179.068 176.117 0.196 0.000 1.107 170 I CA 1.153 62.558 61.300 0.176 0.000 1.373 170 I CB -0.777 37.325 38.000 0.170 0.000 1.055 170 I HN 0.120 nan 8.210 nan 0.000 0.418 171 A N 3.091 126.012 122.820 0.168 0.000 1.894 171 A HA -0.281 4.038 4.320 -0.001 0.000 0.220 171 A C 2.485 180.191 177.584 0.205 0.000 1.237 171 A CA 2.874 55.027 52.037 0.193 0.000 0.660 171 A CB -1.225 17.860 19.000 0.141 0.000 0.835 171 A HN 0.750 nan 8.150 nan 0.000 0.461 172 L N -2.383 118.906 121.223 0.110 0.000 2.017 172 L HA -0.212 4.127 4.340 -0.001 0.000 0.208 172 L C 2.405 179.419 176.870 0.239 0.000 1.073 172 L CA 2.554 57.451 54.840 0.096 0.000 0.745 172 L CB -0.927 41.116 42.059 -0.027 0.000 0.894 172 L HN 0.558 nan 8.230 nan 0.000 0.432 173 H N -0.502 118.670 119.070 0.169 0.000 2.321 173 H HA -0.150 4.406 4.556 -0.001 0.000 0.300 173 H C 2.463 177.900 175.328 0.182 0.000 1.087 173 H CA 1.323 57.466 56.048 0.158 0.000 1.319 173 H CB 0.042 29.876 29.762 0.119 0.000 1.379 173 H HN 0.226 nan 8.280 nan 0.000 0.501 174 V N 0.137 120.257 119.914 0.344 0.000 2.282 174 V HA -0.317 3.802 4.120 -0.001 0.000 0.249 174 V C 1.960 178.204 176.094 0.251 0.000 1.057 174 V CA 1.989 64.463 62.300 0.290 0.000 1.032 174 V CB -0.591 31.459 31.823 0.377 0.000 0.645 174 V HN 0.543 nan 8.190 nan 0.000 0.447 175 W N 0.550 121.937 121.300 0.145 0.000 2.318 175 W HA -0.230 4.429 4.660 -0.001 0.000 0.313 175 W C 2.695 179.272 176.519 0.096 0.000 1.221 175 W CA 2.506 59.905 57.345 0.091 0.000 1.266 175 W CB -0.612 28.888 29.460 0.068 0.000 1.150 175 W HN 0.176 nan 8.180 nan 0.000 0.496 176 T N 0.035 114.803 114.554 0.355 0.000 2.770 176 T HA -0.198 4.152 4.350 -0.001 0.000 0.263 176 T C 1.697 176.474 174.700 0.128 0.000 1.039 176 T CA 1.388 63.636 62.100 0.245 0.000 1.142 176 T CB -0.653 68.363 68.868 0.248 0.000 0.868 176 T HN 0.040 nan 8.240 nan 0.000 0.435 177 I N 1.600 122.210 120.570 0.067 0.000 2.151 177 I HA -0.214 3.955 4.170 -0.001 0.000 0.243 177 I C 2.405 178.427 176.117 -0.159 0.000 1.080 177 I CA 1.694 62.944 61.300 -0.083 0.000 1.339 177 I CB -0.206 37.723 38.000 -0.118 0.000 1.039 177 I HN 0.133 nan 8.210 nan 0.000 0.409 178 K N 0.125 120.498 120.400 -0.044 0.000 2.026 178 K HA -0.129 4.190 4.320 -0.001 0.000 0.208 178 K C 2.190 178.834 176.600 0.073 0.000 1.048 178 K CA 1.608 57.925 56.287 0.051 0.000 0.929 178 K CB -0.846 31.650 32.500 -0.007 0.000 0.713 178 K HN 0.419 nan 8.250 nan 0.000 0.439 179 G N 0.406 109.209 108.800 0.004 0.000 2.476 179 G HA2 -0.337 3.622 3.960 -0.001 0.000 0.218 179 G HA3 -0.337 3.622 3.960 -0.001 0.000 0.218 179 G C 1.427 176.395 174.900 0.113 0.000 1.164 179 G CA 1.211 46.328 45.100 0.027 0.000 0.768 179 G HN 0.515 nan 8.290 nan 0.000 0.560 180 Y N 0.461 120.797 120.300 0.060 0.000 2.163 180 Y HA 0.030 4.580 4.550 -0.000 0.000 0.288 180 Y C 2.455 178.464 175.900 0.183 0.000 1.136 180 Y CA 1.050 59.202 58.100 0.086 0.000 1.147 180 Y CB -0.547 37.944 38.460 0.051 0.000 0.987 180 Y HN 0.216 nan 8.280 nan 0.000 0.509 181 F N 0.928 120.857 119.950 -0.035 0.000 2.039 181 F HA -0.422 4.105 4.527 -0.001 0.000 0.296 181 F C 2.409 178.094 175.800 -0.192 0.000 1.119 181 F CA 1.913 59.857 58.000 -0.093 0.000 1.211 181 F CB -0.275 38.739 39.000 0.024 0.000 0.956 181 F HN 0.185 nan 8.300 nan 0.000 0.496 182 E N -0.769 119.471 120.200 0.066 0.000 2.118 182 E HA -0.218 4.131 4.350 -0.001 0.000 0.195 182 E C 1.887 178.424 176.600 -0.106 0.000 0.992 182 E CA 1.699 58.068 56.400 -0.052 0.000 0.804 182 E CB -0.342 29.332 29.700 -0.044 0.000 0.741 182 E HN 0.364 nan 8.360 nan 0.000 0.458 183 T N 1.348 115.817 114.554 -0.141 0.000 2.665 183 T HA -0.145 4.204 4.350 -0.001 0.000 0.268 183 T C 1.077 175.676 174.700 -0.170 0.000 1.035 183 T CA 0.622 62.633 62.100 -0.149 0.000 1.151 183 T CB -0.143 68.635 68.868 -0.148 0.000 0.862 183 T HN 0.022 nan 8.240 nan 0.000 0.438 184 I N 2.146 122.561 120.570 -0.257 0.000 3.045 184 I HA -0.009 4.161 4.170 -0.001 0.000 0.288 184 I C 0.918 176.965 176.117 -0.117 0.000 1.238 184 I CA 0.024 61.218 61.300 -0.177 0.000 1.396 184 I CB -0.048 37.843 38.000 -0.181 0.000 1.355 184 I HN 0.323 nan 8.210 nan 0.000 0.601 185 D N 2.587 122.938 120.400 -0.081 0.000 2.329 185 D HA 0.014 4.653 4.640 -0.001 0.000 0.246 185 D C 0.882 177.141 176.300 -0.069 0.000 1.111 185 D CA -0.087 53.873 54.000 -0.067 0.000 0.941 185 D CB 1.615 42.386 40.800 -0.048 0.000 1.169 185 D HN 0.548 nan 8.370 nan 0.000 0.441 186 S N 1.471 117.133 115.700 -0.065 0.000 2.335 186 S HA -0.207 4.263 4.470 -0.001 0.000 0.216 186 S C 2.150 176.718 174.600 -0.052 0.000 1.032 186 S CA 2.180 60.341 58.200 -0.065 0.000 1.000 186 S CB -0.541 62.622 63.200 -0.061 0.000 0.928 186 S HN 0.654 nan 8.310 nan 0.000 0.434 187 S N 2.243 117.919 115.700 -0.041 0.000 2.422 187 S HA -0.231 4.238 4.470 -0.001 0.000 0.241 187 S C 1.719 176.301 174.600 -0.029 0.000 1.076 187 S CA 1.839 60.020 58.200 -0.032 0.000 1.066 187 S CB -1.338 61.846 63.200 -0.027 0.000 0.890 187 S HN 0.420 nan 8.310 nan 0.000 0.465 188 L N 1.945 123.148 121.223 -0.032 0.000 2.010 188 L HA -0.170 4.170 4.340 -0.001 0.000 0.219 188 L C 2.903 179.757 176.870 -0.026 0.000 1.077 188 L CA 2.278 57.101 54.840 -0.028 0.000 0.773 188 L CB -1.154 40.886 42.059 -0.032 0.000 0.892 188 L HN 0.390 nan 8.230 nan 0.000 0.436 189 E N -0.398 119.782 120.200 -0.033 0.000 2.058 189 E HA -0.241 4.109 4.350 -0.001 0.000 0.194 189 E C 2.127 178.717 176.600 -0.018 0.000 0.997 189 E CA 1.426 57.810 56.400 -0.026 0.000 0.801 189 E CB -0.118 29.559 29.700 -0.039 0.000 0.746 189 E HN 0.611 nan 8.360 nan 0.000 0.450 190 E N 0.618 120.805 120.200 -0.022 0.000 2.065 190 E HA -0.266 4.084 4.350 -0.001 0.000 0.201 190 E C 2.136 178.730 176.600 -0.011 0.000 1.016 190 E CA 1.204 57.594 56.400 -0.017 0.000 0.818 190 E CB -0.266 29.422 29.700 -0.020 0.000 0.749 190 E HN 0.228 nan 8.360 nan 0.000 0.453 191 A N 1.630 124.443 122.820 -0.012 0.000 1.892 191 A HA -0.213 4.107 4.320 -0.001 0.000 0.218 191 A C 2.456 180.038 177.584 -0.004 0.000 1.188 191 A CA 2.170 54.202 52.037 -0.008 0.000 0.631 191 A CB -0.866 18.128 19.000 -0.009 0.000 0.822 191 A HN 0.326 nan 8.150 nan 0.000 0.447 192 A N -0.221 122.597 122.820 -0.003 0.000 1.883 192 A HA 0.115 4.435 4.320 -0.001 0.000 0.217 192 A C 2.556 180.145 177.584 0.009 0.000 1.186 192 A CA 2.387 54.425 52.037 0.003 0.000 0.624 192 A CB -1.211 17.791 19.000 0.003 0.000 0.822 192 A HN 1.244 nan 8.150 nan 0.000 0.444 193 A N 0.004 122.829 122.820 0.008 0.000 1.927 193 A HA -0.169 4.150 4.320 -0.001 0.000 0.220 193 A C 2.159 179.750 177.584 0.011 0.000 1.185 193 A CA 1.775 53.820 52.037 0.012 0.000 0.639 193 A CB -0.809 18.195 19.000 0.006 0.000 0.820 193 A HN 0.536 nan 8.150 nan 0.000 0.451 194 L N -0.501 120.725 121.223 0.005 0.000 1.951 194 L HA -0.240 4.099 4.340 -0.001 0.000 0.222 194 L C 1.126 178.001 176.870 0.007 0.000 1.078 194 L CA 1.933 56.775 54.840 0.004 0.000 0.778 194 L CB -1.089 40.970 42.059 0.001 0.000 0.893 194 L HN 0.359 nan 8.230 nan 0.000 0.436 195 D N 0.381 120.786 120.400 0.008 0.000 2.841 195 D HA 0.221 4.860 4.640 -0.001 0.000 0.244 195 D C 1.137 177.446 176.300 0.015 0.000 1.228 195 D CA 0.746 54.751 54.000 0.009 0.000 0.872 195 D CB -0.256 40.548 40.800 0.007 0.000 1.082 195 D HN 0.503 nan 8.370 nan 0.000 0.457 196 G N 0.412 109.224 108.800 0.019 0.000 2.168 196 G HA2 -0.314 3.646 3.960 -0.001 0.000 0.257 196 G HA3 -0.314 3.646 3.960 -0.001 0.000 0.257 196 G C 0.558 175.482 174.900 0.040 0.000 0.997 196 G CA -0.034 45.083 45.100 0.027 0.000 0.708 196 G HN 0.629 nan 8.290 nan 0.000 0.520 197 A N 0.841 123.686 122.820 0.042 0.000 2.797 197 A HA 0.616 4.936 4.320 -0.001 0.000 0.296 197 A C 1.083 178.718 177.584 0.086 0.000 1.580 197 A CA 1.309 53.381 52.037 0.060 0.000 1.277 197 A CB -0.295 18.733 19.000 0.048 0.000 1.101 197 A HN 1.376 nan 8.150 nan 0.000 0.562 198 T N 2.657 117.273 114.554 0.103 0.000 2.636 198 T HA 0.057 4.407 4.350 -0.001 0.000 0.348 198 T C -0.946 173.867 174.700 0.189 0.000 1.076 198 T CA -0.247 61.930 62.100 0.128 0.000 1.064 198 T CB 0.139 69.086 68.868 0.132 0.000 0.995 198 T HN 0.372 nan 8.240 nan 0.000 0.547 199 P HA -0.114 nan 4.420 nan 0.000 0.217 199 P C 1.433 178.999 177.300 0.443 0.000 1.162 199 P CA 1.539 64.840 63.100 0.335 0.000 0.901 199 P CB -0.192 31.721 31.700 0.356 0.000 0.793 200 W N 0.288 121.699 121.300 0.185 0.000 2.354 200 W HA -0.198 4.461 4.660 -0.001 0.000 0.315 200 W C 2.237 178.811 176.519 0.091 0.000 1.206 200 W CA 1.480 58.916 57.345 0.152 0.000 1.290 200 W CB -0.540 28.975 29.460 0.091 0.000 1.152 200 W HN 0.043 nan 8.180 nan 0.000 0.489 201 Q N -0.076 119.861 119.800 0.230 0.000 2.096 201 Q HA -0.195 4.145 4.340 -0.001 0.000 0.204 201 Q C 2.382 178.403 176.000 0.036 0.000 0.982 201 Q CA 1.935 57.792 55.803 0.090 0.000 0.850 201 Q CB -0.671 28.127 28.738 0.100 0.000 0.901 201 Q HN 0.224 nan 8.270 nan 0.000 0.422 202 A N 0.911 123.783 122.820 0.085 0.000 1.858 202 A HA -0.200 4.120 4.320 -0.001 0.000 0.216 202 A C 1.871 179.500 177.584 0.075 0.000 1.190 202 A CA 1.158 53.238 52.037 0.071 0.000 0.617 202 A CB -0.972 18.085 19.000 0.096 0.000 0.827 202 A HN 0.477 nan 8.150 nan 0.000 0.443 203 F N 0.033 119.898 119.950 -0.142 0.000 2.010 203 F HA -0.222 4.305 4.527 -0.001 0.000 0.296 203 F C 2.646 178.225 175.800 -0.369 0.000 1.146 203 F CA 1.931 59.736 58.000 -0.325 0.000 1.181 203 F CB -0.146 38.448 39.000 -0.677 0.000 0.965 203 F HN 0.224 nan 8.300 nan 0.000 0.480 204 R N 0.781 120.906 120.500 -0.626 0.000 2.070 204 R HA -0.156 4.183 4.340 -0.001 0.000 0.227 204 R C 2.273 178.377 176.300 -0.326 0.000 1.147 204 R CA 2.032 57.725 56.100 -0.679 0.000 0.924 204 R CB -0.785 29.068 30.300 -0.745 0.000 0.827 204 R HN 0.399 nan 8.270 nan 0.000 0.431 205 L N 0.647 121.747 121.223 -0.204 0.000 1.970 205 L HA -0.198 4.142 4.340 -0.001 0.000 0.212 205 L C 2.601 179.419 176.870 -0.086 0.000 1.071 205 L CA 1.474 56.246 54.840 -0.113 0.000 0.751 205 L CB -0.798 41.224 42.059 -0.061 0.000 0.889 205 L HN 0.119 nan 8.230 nan 0.000 0.432 206 V N -0.432 119.444 119.914 -0.063 0.000 2.221 206 V HA -0.250 3.870 4.120 -0.001 0.000 0.242 206 V C 2.251 178.330 176.094 -0.025 0.000 1.041 206 V CA 1.656 63.935 62.300 -0.034 0.000 0.995 206 V CB -0.641 31.174 31.823 -0.014 0.000 0.635 206 V HN 0.258 nan 8.190 nan 0.000 0.448 207 L N -0.635 120.583 121.223 -0.008 0.000 2.005 207 L HA -0.062 4.278 4.340 -0.001 0.000 0.207 207 L C 2.203 179.127 176.870 0.091 0.000 1.072 207 L CA 1.718 56.583 54.840 0.042 0.000 0.744 207 L CB -0.663 41.444 42.059 0.080 0.000 0.895 207 L HN 0.182 nan 8.230 nan 0.000 0.433 208 L N 0.186 121.400 121.223 -0.016 0.000 1.961 208 L HA -0.145 4.194 4.340 -0.001 0.000 0.210 208 L C -0.149 176.707 176.870 -0.024 0.000 1.072 208 L CA 1.737 56.549 54.840 -0.047 0.000 0.749 208 L CB -2.105 39.721 42.059 -0.388 0.000 0.889 208 L HN 0.224 nan 8.230 nan 0.000 0.432 209 P HA -0.232 nan 4.420 nan 0.000 0.218 209 P C 1.865 179.166 177.300 0.003 0.000 1.147 209 P CA 1.673 64.740 63.100 -0.053 0.000 0.827 209 P CB -0.010 31.650 31.700 -0.067 0.000 0.778 210 L N -0.183 121.065 121.223 0.042 0.000 1.976 210 L HA -0.130 4.209 4.340 -0.001 0.000 0.209 210 L C 2.055 179.050 176.870 0.208 0.000 1.071 210 L CA 1.799 56.700 54.840 0.101 0.000 0.746 210 L CB -1.034 41.087 42.059 0.102 0.000 0.890 210 L HN -0.075 nan 8.230 nan 0.000 0.432 211 S N -0.691 115.191 115.700 0.303 0.000 2.906 211 S HA -0.005 4.465 4.470 -0.001 0.000 0.234 211 S C 1.612 176.281 174.600 0.115 0.000 0.973 211 S CA -0.156 58.312 58.200 0.448 0.000 1.036 211 S CB 0.048 63.612 63.200 0.607 0.000 0.798 211 S HN 0.126 nan 8.310 nan 0.000 0.498 212 V N 3.387 123.317 119.914 0.027 0.000 2.427 212 V HA -0.104 4.016 4.120 -0.001 0.000 0.248 212 V C -0.096 175.939 176.094 -0.098 0.000 1.051 212 V CA 1.499 63.769 62.300 -0.051 0.000 1.048 212 V CB -1.186 30.603 31.823 -0.056 0.000 0.666 212 V HN 0.405 nan 8.190 nan 0.000 0.456 213 P HA -0.232 nan 4.420 nan 0.000 0.216 213 P C 1.779 178.974 177.300 -0.176 0.000 1.157 213 P CA 1.699 64.680 63.100 -0.199 0.000 0.880 213 P CB -0.031 31.470 31.700 -0.331 0.000 0.791 214 I N -0.264 120.128 120.570 -0.296 0.000 2.226 214 I HA -0.209 3.960 4.170 -0.001 0.000 0.245 214 I C 2.652 178.701 176.117 -0.114 0.000 1.100 214 I CA 1.100 62.275 61.300 -0.209 0.000 1.374 214 I CB -1.220 36.644 38.000 -0.227 0.000 1.057 214 I HN -0.186 nan 8.210 nan 0.000 0.413 215 L N -0.130 121.034 121.223 -0.097 0.000 2.034 215 L HA -0.335 4.004 4.340 -0.001 0.000 0.217 215 L C 2.642 179.510 176.870 -0.003 0.000 1.077 215 L CA 1.809 56.611 54.840 -0.064 0.000 0.769 215 L CB -1.377 40.635 42.059 -0.078 0.000 0.890 215 L HN 0.302 nan 8.230 nan 0.000 0.435 216 A N -0.131 122.702 122.820 0.022 0.000 1.858 216 A HA -0.139 4.181 4.320 -0.001 0.000 0.216 216 A C 2.371 180.025 177.584 0.117 0.000 1.190 216 A CA 1.831 53.929 52.037 0.101 0.000 0.617 216 A CB -0.926 18.207 19.000 0.223 0.000 0.827 216 A HN 0.168 nan 8.150 nan 0.000 0.443 217 V N -0.297 119.668 119.914 0.084 0.000 2.231 217 V HA -0.306 3.814 4.120 -0.001 0.000 0.250 217 V C 2.597 178.710 176.094 0.032 0.000 1.058 217 V CA 2.328 64.665 62.300 0.062 0.000 1.022 217 V CB -0.953 30.890 31.823 0.034 0.000 0.640 217 V HN 0.378 nan 8.190 nan 0.000 0.445 218 V N -0.921 118.942 119.914 -0.084 0.000 2.255 218 V HA -0.290 3.830 4.120 -0.001 0.000 0.247 218 V C 2.121 178.239 176.094 0.040 0.000 1.051 218 V CA 2.591 64.734 62.300 -0.261 0.000 1.018 218 V CB -0.740 30.739 31.823 -0.574 0.000 0.641 218 V HN 0.556 nan 8.190 nan 0.000 0.445 219 F N 1.272 121.184 119.950 -0.063 0.000 2.069 219 F HA -0.250 4.276 4.527 -0.001 0.000 0.298 219 F C 2.226 178.017 175.800 -0.014 0.000 1.113 219 F CA 2.416 60.400 58.000 -0.027 0.000 1.214 219 F CB -0.372 38.582 39.000 -0.077 0.000 0.978 219 F HN 0.267 nan 8.300 nan 0.000 0.474 220 I N -0.899 119.714 120.570 0.072 0.000 2.142 220 I HA -0.272 3.898 4.170 -0.001 0.000 0.240 220 I C 2.202 178.318 176.117 -0.002 0.000 1.078 220 I CA 1.870 63.140 61.300 -0.051 0.000 1.343 220 I CB -1.155 36.806 38.000 -0.066 0.000 1.046 220 I HN 0.167 nan 8.210 nan 0.000 0.405 221 L N 0.680 121.934 121.223 0.051 0.000 2.079 221 L HA -0.181 4.159 4.340 -0.001 0.000 0.210 221 L C 2.826 179.735 176.870 0.064 0.000 1.081 221 L CA 1.566 56.455 54.840 0.083 0.000 0.752 221 L CB -0.695 41.452 42.059 0.146 0.000 0.896 221 L HN 0.365 nan 8.230 nan 0.000 0.433 222 S N -0.516 115.228 115.700 0.074 0.000 2.370 222 S HA -0.190 4.280 4.470 -0.001 0.000 0.226 222 S C 1.793 176.353 174.600 -0.068 0.000 1.033 222 S CA 1.276 59.484 58.200 0.014 0.000 1.011 222 S CB -0.328 62.884 63.200 0.021 0.000 0.852 222 S HN 0.264 nan 8.310 nan 0.000 0.457 223 F N 2.400 122.164 119.950 -0.309 0.000 2.069 223 F HA -0.160 4.366 4.527 -0.001 0.000 0.298 223 F C 1.989 177.663 175.800 -0.210 0.000 1.113 223 F CA 1.448 59.257 58.000 -0.318 0.000 1.214 223 F CB -0.717 38.071 39.000 -0.355 0.000 0.978 223 F HN 0.285 nan 8.300 nan 0.000 0.474 224 I N -0.233 120.355 120.570 0.030 0.000 2.179 224 I HA -0.141 4.029 4.170 -0.001 0.000 0.242 224 I C 2.324 178.375 176.117 -0.110 0.000 1.088 224 I CA 1.907 63.187 61.300 -0.033 0.000 1.357 224 I CB -1.558 36.457 38.000 0.024 0.000 1.051 224 I HN 0.017 nan 8.210 nan 0.000 0.409 225 A N 1.226 123.977 122.820 -0.115 0.000 1.883 225 A HA -0.090 4.229 4.320 -0.001 0.000 0.217 225 A C 2.611 180.040 177.584 -0.258 0.000 1.186 225 A CA 2.654 54.600 52.037 -0.153 0.000 0.624 225 A CB -1.553 17.361 19.000 -0.143 0.000 0.822 225 A HN 0.707 nan 8.150 nan 0.000 0.444 226 A N -0.398 122.199 122.820 -0.372 0.000 1.884 226 A HA -0.174 4.146 4.320 -0.001 0.000 0.219 226 A C 2.041 179.414 177.584 -0.350 0.000 1.197 226 A CA 2.083 53.815 52.037 -0.509 0.000 0.637 226 A CB -0.641 18.047 19.000 -0.519 0.000 0.827 226 A HN 0.429 nan 8.150 nan 0.000 0.450 227 I N -0.661 119.720 120.570 -0.315 0.000 2.090 227 I HA -0.132 4.038 4.170 -0.001 0.000 0.236 227 I C 2.342 178.367 176.117 -0.153 0.000 1.064 227 I CA 2.086 63.248 61.300 -0.230 0.000 1.324 227 I CB -0.994 36.877 38.000 -0.216 0.000 1.044 227 I HN 0.304 nan 8.210 nan 0.000 0.399 228 T N 1.213 115.691 114.554 -0.126 0.000 3.816 228 T HA -0.084 4.266 4.350 -0.001 0.000 0.256 228 T C 0.591 175.242 174.700 -0.082 0.000 1.117 228 T CA -0.095 61.954 62.100 -0.085 0.000 0.973 228 T CB -1.012 67.819 68.868 -0.061 0.000 1.070 228 T HN 0.217 nan 8.240 nan 0.000 0.604 229 E N -0.496 119.644 120.200 -0.099 0.000 2.405 229 E HA 0.420 4.770 4.350 -0.001 0.000 0.253 229 E C 0.599 177.176 176.600 -0.039 0.000 1.257 229 E CA -0.390 55.977 56.400 -0.056 0.000 0.960 229 E CB 0.789 30.465 29.700 -0.040 0.000 1.077 229 E HN 0.024 nan 8.360 nan 0.000 0.512 230 V N 0.465 120.370 119.914 -0.015 0.000 5.547 230 V HA 0.022 4.141 4.120 -0.001 0.000 0.110 230 V C -1.980 174.087 176.094 -0.045 0.000 1.177 230 V CA 0.455 62.727 62.300 -0.046 0.000 0.832 230 V CB -0.751 31.045 31.823 -0.046 0.000 1.026 230 V HN 0.530 nan 8.190 nan 0.000 0.686 231 P HA -0.109 nan 4.420 nan 0.000 0.211 231 P C 1.711 178.993 177.300 -0.031 0.000 1.179 231 P CA 2.124 65.208 63.100 -0.027 0.000 0.910 231 P CB 0.035 31.732 31.700 -0.005 0.000 0.785 232 V N 0.220 120.135 119.914 0.001 0.000 2.261 232 V HA -0.283 3.837 4.120 -0.001 0.000 0.246 232 V C 2.487 178.533 176.094 -0.080 0.000 1.047 232 V CA 2.383 64.659 62.300 -0.040 0.000 1.015 232 V CB -1.887 29.907 31.823 -0.048 0.000 0.642 232 V HN 0.102 nan 8.190 nan 0.000 0.446 233 A N -0.119 122.688 122.820 -0.022 0.000 1.892 233 A HA -0.299 4.021 4.320 -0.001 0.000 0.218 233 A C 2.591 180.105 177.584 -0.116 0.000 1.188 233 A CA 2.671 54.678 52.037 -0.048 0.000 0.631 233 A CB -1.033 17.956 19.000 -0.018 0.000 0.822 233 A HN 0.552 nan 8.150 nan 0.000 0.447 234 S N -0.694 114.925 115.700 -0.135 0.000 2.359 234 S HA -0.182 4.287 4.470 -0.001 0.000 0.222 234 S C 1.988 176.507 174.600 -0.136 0.000 1.038 234 S CA 1.637 59.731 58.200 -0.176 0.000 1.051 234 S CB -0.516 62.587 63.200 -0.161 0.000 0.944 234 S HN 0.400 nan 8.310 nan 0.000 0.433 235 L N 1.415 122.571 121.223 -0.112 0.000 1.956 235 L HA -0.109 4.231 4.340 -0.001 0.000 0.216 235 L C 2.559 179.389 176.870 -0.067 0.000 1.073 235 L CA 2.157 56.939 54.840 -0.097 0.000 0.762 235 L CB -1.472 40.543 42.059 -0.074 0.000 0.889 235 L HN 0.480 nan 8.230 nan 0.000 0.433 236 L N -0.449 120.708 121.223 -0.109 0.000 1.989 236 L HA -0.207 4.132 4.340 -0.001 0.000 0.211 236 L C 1.413 178.228 176.870 -0.093 0.000 1.071 236 L CA 0.556 55.309 54.840 -0.144 0.000 0.749 236 L CB -0.463 41.386 42.059 -0.351 0.000 0.890 236 L HN 0.208 nan 8.230 nan 0.000 0.431 237 L N 1.402 122.572 121.223 -0.087 0.000 2.546 237 L HA -0.044 4.296 4.340 -0.001 0.000 0.272 237 L C 1.634 178.522 176.870 0.030 0.000 1.327 237 L CA 0.043 54.864 54.840 -0.031 0.000 1.199 237 L CB -0.363 41.693 42.059 -0.006 0.000 1.401 237 L HN 0.268 nan 8.230 nan 0.000 0.440 238 R N 0.235 120.741 120.500 0.010 0.000 2.082 238 R HA -0.088 4.251 4.340 -0.001 0.000 0.234 238 R C 0.631 176.944 176.300 0.022 0.000 1.136 238 R CA 0.765 56.880 56.100 0.025 0.000 0.935 238 R CB -0.088 30.215 30.300 0.004 0.000 0.842 238 R HN 0.577 nan 8.270 nan 0.000 0.430 239 D N -0.079 120.295 120.400 -0.044 0.000 2.429 239 D HA -0.089 4.551 4.640 -0.001 0.000 0.233 239 D C 1.211 177.247 176.300 -0.440 0.000 1.202 239 D CA 0.279 54.189 54.000 -0.149 0.000 0.879 239 D CB 1.163 41.891 40.800 -0.120 0.000 1.212 239 D HN -0.149 nan 8.370 nan 0.000 0.465 240 V N 2.610 122.206 119.914 -0.530 0.000 2.535 240 V HA -0.168 3.952 4.120 -0.001 0.000 0.246 240 V C 1.991 177.579 176.094 -0.844 0.000 1.045 240 V CA 1.016 62.762 62.300 -0.924 0.000 1.058 240 V CB -0.278 31.328 31.823 -0.362 0.000 0.689 240 V HN 0.454 nan 8.190 nan 0.000 0.461 241 N N 1.347 119.863 118.700 -0.307 0.000 2.022 241 N HA -0.129 4.610 4.740 -0.001 0.000 0.195 241 N C 1.765 177.285 175.510 0.017 0.000 1.063 241 N CA 1.894 54.935 53.050 -0.015 0.000 0.851 241 N CB -0.794 37.723 38.487 0.050 0.000 1.050 241 N HN 0.543 nan 8.380 nan 0.000 0.425 242 S N 0.930 116.648 115.700 0.030 0.000 3.048 242 S HA 0.032 4.502 4.470 -0.001 0.000 0.254 242 S C 0.346 175.014 174.600 0.112 0.000 1.084 242 S CA -0.570 57.734 58.200 0.174 0.000 1.195 242 S CB -1.424 61.962 63.200 0.309 0.000 0.870 242 S HN 0.201 nan 8.310 nan 0.000 0.483 243 Y N 1.840 121.981 120.300 -0.265 0.000 2.335 243 Y HA 0.193 4.742 4.550 -0.001 0.000 0.348 243 Y C 1.795 177.526 175.900 -0.281 0.000 1.280 243 Y CA -0.331 57.481 58.100 -0.480 0.000 1.504 243 Y CB 0.670 38.407 38.460 -1.205 0.000 1.366 243 Y HN 0.428 nan 8.280 nan 0.000 0.621 244 T N -1.242 113.235 114.554 -0.129 0.000 2.923 244 T HA 0.172 4.521 4.350 -0.001 0.000 0.281 244 T C 0.591 175.261 174.700 -0.049 0.000 0.995 244 T CA -0.902 61.160 62.100 -0.063 0.000 0.985 244 T CB 1.128 69.942 68.868 -0.089 0.000 1.114 244 T HN 0.542 nan 8.240 nan 0.000 0.548 245 L N 1.090 122.342 121.223 0.049 0.000 2.131 245 L HA 0.143 4.482 4.340 -0.001 0.000 0.210 245 L C 2.783 179.668 176.870 0.026 0.000 1.092 245 L CA 2.184 57.109 54.840 0.142 0.000 0.759 245 L CB -1.443 40.673 42.059 0.095 0.000 0.903 245 L HN 0.939 nan 8.230 nan 0.000 0.435 246 A N -1.094 121.691 122.820 -0.059 0.000 1.865 246 A HA -0.190 4.129 4.320 -0.001 0.000 0.217 246 A C 2.193 179.671 177.584 -0.177 0.000 1.191 246 A CA 2.406 54.385 52.037 -0.096 0.000 0.623 246 A CB -1.105 17.832 19.000 -0.105 0.000 0.826 246 A HN 0.292 nan 8.150 nan 0.000 0.444 247 V N -0.232 119.496 119.914 -0.310 0.000 2.229 247 V HA -0.103 4.017 4.120 -0.001 0.000 0.243 247 V C 2.861 178.531 176.094 -0.707 0.000 1.042 247 V CA 1.911 63.867 62.300 -0.573 0.000 1.000 247 V CB -1.844 29.471 31.823 -0.847 0.000 0.637 247 V HN 0.561 nan 8.190 nan 0.000 0.446 248 G N -0.604 107.691 108.800 -0.842 0.000 2.440 248 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.218 248 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.218 248 G C 1.621 176.609 174.900 0.146 0.000 1.154 248 G CA 1.087 45.850 45.100 -0.561 0.000 0.767 248 G HN 0.419 nan 8.290 nan 0.000 0.552 249 M N -0.058 119.647 119.600 0.174 0.000 2.460 249 M HA -0.053 4.426 4.480 -0.001 0.000 0.263 249 M C 2.560 178.796 176.300 -0.106 0.000 1.071 249 M CA 0.916 56.259 55.300 0.071 0.000 1.096 249 M CB -0.154 32.604 32.600 0.263 0.000 1.408 249 M HN 0.350 nan 8.290 nan 0.000 0.463 250 Q N 0.355 120.089 119.800 -0.110 0.000 2.096 250 Q HA -0.233 4.107 4.340 -0.001 0.000 0.204 250 Q C 2.028 177.965 176.000 -0.105 0.000 0.982 250 Q CA 1.519 57.239 55.803 -0.139 0.000 0.850 250 Q CB 0.122 28.761 28.738 -0.167 0.000 0.901 250 Q HN 0.444 nan 8.270 nan 0.000 0.422 251 Q N -0.166 119.618 119.800 -0.027 0.000 2.118 251 Q HA -0.215 4.124 4.340 -0.001 0.000 0.211 251 Q C 0.690 176.914 176.000 0.374 0.000 0.998 251 Q CA 1.226 57.141 55.803 0.187 0.000 0.872 251 Q CB -0.705 28.238 28.738 0.340 0.000 0.925 251 Q HN 0.520 nan 8.270 nan 0.000 0.414 252 Y N 0.849 121.220 120.300 0.118 0.000 3.301 252 Y HA -0.042 4.507 4.550 -0.001 0.000 0.363 252 Y C 1.416 177.299 175.900 -0.028 0.000 1.006 252 Y CA -0.172 57.970 58.100 0.070 0.000 2.097 252 Y CB -1.198 37.298 38.460 0.060 0.000 2.326 252 Y HN 0.034 nan 8.280 nan 0.000 0.399 253 L N -0.101 121.207 121.223 0.142 0.000 2.362 253 L HA 0.048 4.387 4.340 -0.001 0.000 0.204 253 L C 1.831 178.724 176.870 0.037 0.000 1.060 253 L CA 0.775 55.641 54.840 0.044 0.000 0.827 253 L CB -0.293 41.774 42.059 0.014 0.000 1.027 253 L HN 0.218 nan 8.230 nan 0.000 0.474 254 N N 0.610 119.350 118.700 0.067 0.000 2.048 254 N HA -0.025 4.714 4.740 -0.001 0.000 0.193 254 N C -1.398 174.125 175.510 0.022 0.000 1.061 254 N CA 1.045 54.119 53.050 0.041 0.000 0.849 254 N CB -1.932 36.591 38.487 0.059 0.000 1.044 254 N HN 0.201 nan 8.380 nan 0.000 0.429 255 P HA 0.075 nan 4.420 nan 0.000 0.238 255 P C -0.076 177.221 177.300 -0.005 0.000 1.729 255 P CA 0.179 63.273 63.100 -0.010 0.000 1.055 255 P CB -0.491 31.177 31.700 -0.053 0.000 1.980 256 Q N 0.870 120.661 119.800 -0.015 0.000 2.870 256 Q HA 0.205 4.544 4.340 -0.001 0.000 0.189 256 Q C 0.915 176.892 176.000 -0.038 0.000 1.161 256 Q CA 0.452 56.225 55.803 -0.049 0.000 1.248 256 Q CB -0.371 28.280 28.738 -0.144 0.000 1.302 256 Q HN 0.480 nan 8.270 nan 0.000 0.693 257 N N -0.912 117.706 118.700 -0.136 0.000 2.621 257 N HA -0.210 4.530 4.740 -0.001 0.000 0.269 257 N C -0.970 174.592 175.510 0.087 0.000 1.154 257 N CA 0.778 53.762 53.050 -0.110 0.000 0.696 257 N CB -2.559 35.985 38.487 0.095 0.000 0.878 257 N HN 0.683 nan 8.380 nan 0.000 0.550 258 Y N -2.727 117.704 120.300 0.218 0.000 3.059 258 Y HA -0.084 4.465 4.550 -0.001 0.000 0.171 258 Y C 1.231 177.177 175.900 0.077 0.000 1.717 258 Y CA 0.877 59.073 58.100 0.160 0.000 1.069 258 Y CB -1.794 36.722 38.460 0.093 0.000 1.470 258 Y HN 1.200 nan 8.280 nan 0.000 0.414 259 L N -1.659 119.639 121.223 0.125 0.000 1.537 259 L HA -0.003 4.336 4.340 -0.001 0.000 0.162 259 L C 1.630 178.543 176.870 0.072 0.000 1.295 259 L CA 1.044 55.868 54.840 -0.025 0.000 1.245 259 L CB -1.152 40.861 42.059 -0.075 0.000 2.567 259 L HN 0.463 nan 8.230 nan 0.000 0.494 260 W N 2.345 123.626 121.300 -0.033 0.000 2.342 260 W HA -0.019 4.641 4.660 -0.001 0.000 0.297 260 W C 1.930 178.535 176.519 0.144 0.000 1.213 260 W CA 3.106 60.499 57.345 0.079 0.000 1.251 260 W CB -0.625 28.802 29.460 -0.055 0.000 1.136 260 W HN 0.253 nan 8.180 nan 0.000 0.526 261 G N 0.258 109.122 108.800 0.107 0.000 2.469 261 G HA2 -0.392 3.568 3.960 -0.001 0.000 0.219 261 G HA3 -0.392 3.568 3.960 -0.001 0.000 0.219 261 G C 1.278 176.157 174.900 -0.035 0.000 1.150 261 G CA 1.471 46.521 45.100 -0.084 0.000 0.763 261 G HN 0.294 nan 8.290 nan 0.000 0.561 262 D N -0.424 120.020 120.400 0.074 0.000 2.149 262 D HA -0.120 4.520 4.640 -0.001 0.000 0.198 262 D C 2.009 178.455 176.300 0.243 0.000 0.990 262 D CA 0.370 54.449 54.000 0.131 0.000 0.839 262 D CB -0.312 40.559 40.800 0.118 0.000 0.948 262 D HN 0.196 nan 8.370 nan 0.000 0.460 263 F N 1.395 121.464 119.950 0.198 0.000 2.091 263 F HA -0.223 4.304 4.527 -0.001 0.000 0.299 263 F C 2.189 177.930 175.800 -0.098 0.000 1.103 263 F CA 1.684 59.753 58.000 0.116 0.000 1.228 263 F CB -0.761 38.317 39.000 0.131 0.000 0.984 263 F HN -0.014 nan 8.300 nan 0.000 0.477 264 A N 0.420 123.063 122.820 -0.295 0.000 1.903 264 A HA -0.202 4.118 4.320 -0.001 0.000 0.219 264 A C 2.491 179.895 177.584 -0.300 0.000 1.191 264 A CA 2.498 54.292 52.037 -0.404 0.000 0.638 264 A CB -1.693 17.066 19.000 -0.402 0.000 0.823 264 A HN 0.552 nan 8.150 nan 0.000 0.451 265 A N -0.276 122.434 122.820 -0.183 0.000 1.892 265 A HA 0.066 4.386 4.320 -0.001 0.000 0.218 265 A C 2.559 180.059 177.584 -0.141 0.000 1.188 265 A CA 2.578 54.543 52.037 -0.120 0.000 0.631 265 A CB -1.191 17.779 19.000 -0.050 0.000 0.822 265 A HN 1.243 nan 8.150 nan 0.000 0.447 266 A N -0.172 122.550 122.820 -0.163 0.000 1.883 266 A HA 0.082 4.401 4.320 -0.001 0.000 0.217 266 A C 2.548 179.968 177.584 -0.274 0.000 1.186 266 A CA 2.458 54.385 52.037 -0.184 0.000 0.624 266 A CB -1.179 17.717 19.000 -0.174 0.000 0.822 266 A HN 1.217 nan 8.150 nan 0.000 0.444 267 A N -0.686 121.863 122.820 -0.452 0.000 1.917 267 A HA -0.076 4.243 4.320 -0.001 0.000 0.219 267 A C 2.268 179.724 177.584 -0.214 0.000 1.182 267 A CA 1.941 53.747 52.037 -0.385 0.000 0.633 267 A CB -1.112 17.624 19.000 -0.439 0.000 0.819 267 A HN 0.434 nan 8.150 nan 0.000 0.448 268 V N 0.163 119.967 119.914 -0.184 0.000 2.231 268 V HA -0.384 3.736 4.120 -0.001 0.000 0.248 268 V C 2.696 178.740 176.094 -0.084 0.000 1.054 268 V CA 2.567 64.799 62.300 -0.113 0.000 1.015 268 V CB -0.635 31.131 31.823 -0.095 0.000 0.638 268 V HN 0.646 nan 8.190 nan 0.000 0.444 269 M N -0.816 118.734 119.600 -0.084 0.000 2.202 269 M HA -0.189 4.290 4.480 -0.001 0.000 0.262 269 M C 2.419 178.695 176.300 -0.042 0.000 1.063 269 M CA 2.070 57.341 55.300 -0.048 0.000 1.097 269 M CB -0.605 31.971 32.600 -0.040 0.000 1.382 269 M HN 0.401 nan 8.290 nan 0.000 0.413 270 S N 0.448 116.102 115.700 -0.077 0.000 2.355 270 S HA -0.052 4.418 4.470 -0.001 0.000 0.222 270 S C 2.044 176.618 174.600 -0.044 0.000 1.031 270 S CA 1.271 59.430 58.200 -0.067 0.000 0.993 270 S CB -0.146 62.985 63.200 -0.114 0.000 0.859 270 S HN 0.516 nan 8.310 nan 0.000 0.453 271 A N 1.564 124.352 122.820 -0.054 0.000 1.978 271 A HA -0.051 4.269 4.320 -0.001 0.000 0.220 271 A C 2.147 179.733 177.584 0.004 0.000 1.170 271 A CA 1.659 53.679 52.037 -0.028 0.000 0.636 271 A CB -0.872 18.106 19.000 -0.036 0.000 0.810 271 A HN 0.638 nan 8.150 nan 0.000 0.448 272 L N 0.606 121.830 121.223 0.002 0.000 1.955 272 L HA -0.105 4.234 4.340 -0.001 0.000 0.213 272 L C -0.249 176.644 176.870 0.037 0.000 1.072 272 L CA 2.575 57.427 54.840 0.020 0.000 0.755 272 L CB -1.011 41.059 42.059 0.019 0.000 0.888 272 L HN 0.246 nan 8.230 nan 0.000 0.432 273 P HA -0.181 nan 4.420 nan 0.000 0.214 273 P C 1.938 179.280 177.300 0.069 0.000 1.162 273 P CA 1.712 64.846 63.100 0.057 0.000 0.879 273 P CB -0.084 31.642 31.700 0.043 0.000 0.786 274 I N 0.373 120.976 120.570 0.055 0.000 2.099 274 I HA -0.217 3.953 4.170 -0.001 0.000 0.239 274 I C 2.564 178.774 176.117 0.155 0.000 1.066 274 I CA 2.014 63.364 61.300 0.082 0.000 1.324 274 I CB -1.623 36.394 38.000 0.028 0.000 1.037 274 I HN -0.023 nan 8.210 nan 0.000 0.401 275 T N 0.843 115.471 114.554 0.123 0.000 2.635 275 T HA -0.212 4.138 4.350 -0.001 0.000 0.267 275 T C 2.005 176.826 174.700 0.202 0.000 1.040 275 T CA 1.928 64.145 62.100 0.195 0.000 1.156 275 T CB -0.463 68.468 68.868 0.104 0.000 0.863 275 T HN 0.196 nan 8.240 nan 0.000 0.430 276 I N 0.348 120.977 120.570 0.099 0.000 2.045 276 I HA -0.189 3.981 4.170 -0.001 0.000 0.233 276 I C 2.577 178.690 176.117 -0.007 0.000 1.048 276 I CA 1.285 62.608 61.300 0.038 0.000 1.313 276 I CB -0.558 37.459 38.000 0.029 0.000 1.043 276 I HN 0.067 nan 8.210 nan 0.000 0.393 277 V N 0.983 120.908 119.914 0.019 0.000 2.332 277 V HA -0.315 3.804 4.120 -0.001 0.000 0.248 277 V C 2.259 178.321 176.094 -0.053 0.000 1.055 277 V CA 2.184 64.468 62.300 -0.026 0.000 1.038 277 V CB -0.720 31.130 31.823 0.045 0.000 0.651 277 V HN 0.481 nan 8.190 nan 0.000 0.450 278 F N 0.468 120.397 119.950 -0.035 0.000 2.065 278 F HA -0.241 4.286 4.527 -0.001 0.000 0.298 278 F C 1.973 177.742 175.800 -0.051 0.000 1.112 278 F CA 2.115 60.093 58.000 -0.036 0.000 1.212 278 F CB -0.778 38.212 39.000 -0.018 0.000 0.975 278 F HN 0.130 nan 8.300 nan 0.000 0.476 279 L N 0.456 121.218 121.223 -0.768 0.000 2.012 279 L HA -0.189 4.151 4.340 -0.001 0.000 0.210 279 L C 2.536 179.103 176.870 -0.506 0.000 1.073 279 L CA 1.813 56.177 54.840 -0.794 0.000 0.748 279 L CB -1.110 40.810 42.059 -0.233 0.000 0.891 279 L HN 0.454 nan 8.230 nan 0.000 0.431 280 L N -1.020 119.992 121.223 -0.352 0.000 1.990 280 L HA -0.295 4.045 4.340 -0.001 0.000 0.213 280 L C 2.481 179.058 176.870 -0.488 0.000 1.072 280 L CA 1.842 56.476 54.840 -0.343 0.000 0.755 280 L CB -0.493 41.371 42.059 -0.325 0.000 0.889 280 L HN 0.366 nan 8.230 nan 0.000 0.432 281 A N -1.022 121.474 122.820 -0.540 0.000 1.978 281 A HA -0.273 4.046 4.320 -0.001 0.000 0.220 281 A C 2.077 179.477 177.584 -0.305 0.000 1.170 281 A CA 1.615 53.313 52.037 -0.565 0.000 0.636 281 A CB -0.532 18.241 19.000 -0.377 0.000 0.810 281 A HN 0.595 nan 8.150 nan 0.000 0.448 282 Q N -0.220 119.367 119.800 -0.355 0.000 2.077 282 Q HA -0.204 4.135 4.340 -0.001 0.000 0.206 282 Q C 2.196 178.193 176.000 -0.006 0.000 0.989 282 Q CA 1.712 57.387 55.803 -0.214 0.000 0.853 282 Q CB -0.482 28.033 28.738 -0.372 0.000 0.907 282 Q HN 0.709 nan 8.270 nan 0.000 0.418 283 R N -0.649 119.875 120.500 0.039 0.000 2.117 283 R HA -0.170 4.170 4.340 -0.001 0.000 0.243 283 R C 2.131 178.635 176.300 0.339 0.000 1.143 283 R CA 1.195 57.409 56.100 0.189 0.000 0.968 283 R CB -0.406 30.048 30.300 0.257 0.000 0.863 283 R HN 0.496 nan 8.270 nan 0.000 0.444 284 W N 1.190 122.449 121.300 -0.068 0.000 2.316 284 W HA -0.195 4.465 4.660 -0.001 0.000 0.279 284 W C 0.380 176.876 176.519 -0.038 0.000 1.208 284 W CA -0.026 57.287 57.345 -0.054 0.000 1.182 284 W CB -0.153 29.273 29.460 -0.056 0.000 1.134 284 W HN 0.124 nan 8.180 nan 0.000 0.560 285 L N 1.727 123.054 121.223 0.173 0.000 2.717 285 L HA -0.152 4.187 4.340 -0.001 0.000 0.281 285 L C 1.410 178.294 176.870 0.023 0.000 1.329 285 L CA -0.349 54.541 54.840 0.082 0.000 1.202 285 L CB -0.329 41.771 42.059 0.069 0.000 1.425 285 L HN -0.155 nan 8.230 nan 0.000 0.438 286 V N 1.894 121.789 119.914 -0.031 0.000 2.231 286 V HA -0.262 3.857 4.120 -0.001 0.000 0.250 286 V C 1.020 177.088 176.094 -0.044 0.000 1.058 286 V CA 1.709 63.958 62.300 -0.084 0.000 1.022 286 V CB -0.500 31.247 31.823 -0.126 0.000 0.640 286 V HN 0.867 nan 8.190 nan 0.000 0.445 287 N N 0.000 118.687 118.700 -0.022 0.000 1.763 287 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 287 N CA 0.000 53.044 53.050 -0.010 0.000 0.885 287 N CB 0.000 38.477 38.487 -0.017 0.000 1.341 287 N HN 0.000 nan 8.380 nan 0.000 0.667