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_G 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 1.861 121.771 119.914 -0.008 0.000 3.214 4 V HA 0.547 4.667 4.120 -0.000 0.000 0.306 4 V C -0.754 175.333 176.094 -0.012 0.000 1.078 4 V CA 0.380 62.675 62.300 -0.009 0.000 1.077 4 V CB 1.579 33.397 31.823 -0.008 0.000 1.121 4 V HN 0.888 nan 8.190 nan 0.000 0.468 5 Q N 2.517 122.308 119.800 -0.014 0.000 4.085 5 Q HA 0.130 4.470 4.340 -0.000 0.000 0.116 5 Q C -2.067 173.920 176.000 -0.022 0.000 0.725 5 Q CA -0.413 55.380 55.803 -0.017 0.000 0.890 5 Q CB 0.339 29.066 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 63.503 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 4.309 4.320 -0.000 0.000 0.203 7 K C 0.462 177.043 176.600 -0.031 0.000 1.033 7 K CA 1.064 57.337 56.287 -0.023 0.000 1.296 7 K CB -1.632 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 -0.406 115.271 115.700 -0.039 0.000 3.667 8 S HA -0.178 4.292 4.470 -0.000 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 -0.773 62.401 63.200 -0.043 0.000 0.905 8 S HN 0.498 nan 8.310 nan 0.000 0.550 9 Q N 1.657 121.413 119.800 -0.074 0.000 2.016 9 Q HA 0.046 4.386 4.340 -0.000 0.000 0.200 9 Q C 2.149 178.067 176.000 -0.136 0.000 0.978 9 Q CA 2.220 57.974 55.803 -0.083 0.000 0.833 9 Q CB -0.332 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 -0.125 120.154 120.400 -0.202 0.000 2.074 10 K HA -0.163 4.157 4.320 -0.000 0.000 0.209 10 K C 1.983 178.311 176.600 -0.453 0.000 1.048 10 K CA 1.200 57.243 56.287 -0.407 0.000 0.926 10 K CB -0.185 32.037 32.500 -0.463 0.000 0.713 10 K HN 0.198 nan 8.250 nan 0.000 0.444 11 A N 1.784 124.453 122.820 -0.252 0.000 1.859 11 A HA -0.251 4.069 4.320 -0.000 0.000 0.217 11 A C 2.068 179.612 177.584 -0.067 0.000 1.198 11 A CA 1.825 53.777 52.037 -0.142 0.000 0.629 11 A CB -0.568 18.388 19.000 -0.073 0.000 0.830 11 A HN 0.284 nan 8.150 nan 0.000 0.446 12 R N -0.709 119.759 120.500 -0.053 0.000 2.081 12 R HA -0.024 4.316 4.340 -0.000 0.000 0.235 12 R C 2.182 178.497 176.300 0.025 0.000 1.131 12 R CA 1.307 57.401 56.100 -0.009 0.000 0.960 12 R CB -0.631 29.658 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 -0.222 4.118 4.340 -0.000 0.000 0.213 13 L C 2.445 179.505 176.870 0.316 0.000 1.072 13 L CA 1.716 56.609 54.840 0.089 0.000 0.755 13 L CB -0.455 41.628 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 -0.000 0.000 0.296 14 F C 2.611 178.454 175.800 0.073 0.000 1.122 14 F CA 1.201 59.250 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 -1.086 119.640 120.570 0.261 0.000 2.151 15 I HA -0.272 3.898 4.170 -0.000 0.000 0.243 15 I C 2.126 178.314 176.117 0.117 0.000 1.080 15 I CA 1.878 63.267 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 -0.297 114.324 114.554 0.111 0.000 2.674 16 T HA -0.248 4.102 4.350 -0.000 0.000 0.265 16 T C 1.842 176.612 174.700 0.117 0.000 1.039 16 T CA 2.134 64.275 62.100 0.068 0.000 1.150 16 T CB -0.739 68.150 68.868 0.036 0.000 0.864 16 T HN 0.565 nan 8.240 nan 0.000 0.427 17 H N 0.897 120.002 119.070 0.058 0.000 2.267 17 H HA -0.092 4.464 4.556 -0.000 0.000 0.297 17 H C 2.420 177.767 175.328 0.032 0.000 1.080 17 H CA 1.610 57.690 56.048 0.053 0.000 1.278 17 H CB -0.196 29.624 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 -0.156 4.184 4.340 -0.000 0.000 0.209 18 L C 2.480 179.390 176.870 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 -0.245 4.094 4.340 -0.000 0.000 0.212 19 L C 2.611 179.558 176.870 0.129 0.000 1.080 19 L CA 1.510 56.417 54.840 0.111 0.000 0.754 19 L CB -0.347 41.759 42.059 0.079 0.000 0.893 19 L HN 0.495 nan 8.230 nan 0.000 0.433 20 L N -0.621 120.638 121.223 0.059 0.000 2.012 20 L HA -0.259 4.081 4.340 -0.000 0.000 0.210 20 L C 2.295 179.246 176.870 0.135 0.000 1.073 20 L CA 1.807 56.668 54.840 0.035 0.000 0.748 20 L CB -1.009 41.082 42.059 0.053 0.000 0.891 20 L HN 0.246 nan 8.230 nan 0.000 0.431 21 L N -0.768 120.529 121.223 0.122 0.000 2.013 21 L HA -0.239 4.101 4.340 -0.000 0.000 0.212 21 L C 2.609 179.548 176.870 0.116 0.000 1.073 21 L CA 1.773 56.671 54.840 0.098 0.000 0.753 21 L CB -1.145 40.934 42.059 0.034 0.000 0.890 21 L HN 0.311 nan 8.230 nan 0.000 0.432 22 L N -1.377 119.925 121.223 0.131 0.000 1.990 22 L HA -0.291 4.049 4.340 -0.000 0.000 0.213 22 L C 2.628 179.595 176.870 0.161 0.000 1.072 22 L CA 1.819 56.733 54.840 0.122 0.000 0.755 22 L CB -1.682 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 -0.000 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 -0.759 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 -0.735 119.976 120.570 0.236 0.000 2.163 24 I HA -0.201 3.969 4.170 -0.000 0.000 0.243 24 I C 2.376 178.545 176.117 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 4.155 4.320 -0.000 0.000 0.218 25 A C 2.596 180.205 177.584 0.042 0.000 1.203 25 A CA 3.205 55.270 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 -0.000 0.000 0.217 26 A C 1.608 179.226 177.584 0.056 0.000 1.202 26 A CA 1.494 53.535 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 1.072 nan 8.150 nan 0.000 0.447 27 I N -3.934 116.648 120.570 0.020 0.000 2.566 27 I HA 0.150 4.320 4.170 -0.000 0.000 0.286 27 I C 0.375 176.525 176.117 0.054 0.000 1.060 27 I CA 0.357 61.677 61.300 0.033 0.000 2.222 27 I CB -0.235 37.776 38.000 0.018 0.000 1.534 27 I HN 0.244 nan 8.210 nan 0.000 0.987 28 M N 0.967 120.620 119.600 0.088 0.000 1.630 28 M HA 0.017 4.497 4.480 -0.000 0.000 0.257 28 M C 1.135 177.526 176.300 0.152 0.000 0.943 28 M CA 0.188 55.541 55.300 0.089 0.000 0.983 28 M CB -0.621 32.027 32.600 0.081 0.000 1.922 28 M HN 0.443 nan 8.290 nan 0.000 0.709 29 F N 3.579 123.531 119.950 0.003 0.000 2.063 29 F HA -0.111 4.416 4.527 -0.000 0.000 0.298 29 F C -0.948 174.863 175.800 0.019 0.000 1.109 29 F CA 2.286 60.292 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 3.050 66.060 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 -2.932 118.264 121.223 -0.045 0.000 2.012 31 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 31 L C 2.484 179.321 176.870 -0.054 0.000 1.073 31 L CA 1.716 56.526 54.840 -0.051 0.000 0.748 31 L CB -1.885 40.156 42.059 -0.030 0.000 0.891 31 L HN -0.098 nan 8.230 nan 0.000 0.431 32 L N -0.437 120.781 121.223 -0.008 0.000 2.021 32 L HA -0.261 4.079 4.340 -0.000 0.000 0.215 32 L C 2.981 179.837 176.870 -0.022 0.000 1.074 32 L CA 1.485 56.341 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 -1.120 118.416 119.600 -0.106 0.000 2.149 33 M HA -0.166 4.314 4.480 -0.000 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 0.097 119.908 119.914 -0.171 0.000 2.317 34 V HA -0.288 3.832 4.120 -0.000 0.000 0.251 34 V C 2.646 178.634 176.094 -0.176 0.000 1.065 34 V CA 1.827 63.994 62.300 -0.221 0.000 1.049 34 V CB -0.929 30.783 31.823 -0.185 0.000 0.651 34 V HN 0.243 nan 8.190 nan 0.000 0.450 35 V N 0.203 120.052 119.914 -0.108 0.000 2.231 35 V HA -0.272 3.848 4.120 -0.000 0.000 0.248 35 V C 2.281 178.336 176.094 -0.065 0.000 1.054 35 V CA 1.843 64.102 62.300 -0.068 0.000 1.015 35 V CB -1.237 30.571 31.823 -0.026 0.000 0.638 35 V HN 0.604 nan 8.190 nan 0.000 0.444 36 A N 1.018 123.808 122.820 -0.050 0.000 1.973 36 A HA 0.204 4.524 4.320 -0.000 0.000 0.199 36 A C 0.574 178.126 177.584 -0.053 0.000 1.443 36 A CA 1.061 53.086 52.037 -0.021 0.000 1.338 36 A CB -1.490 17.519 19.000 0.015 0.000 0.708 36 A HN 0.785 nan 8.150 nan 0.000 0.582 37 I N -6.719 113.802 120.570 -0.082 0.000 2.323 37 I HA 0.333 4.503 4.170 -0.000 0.000 0.314 37 I C -0.412 175.641 176.117 -0.107 0.000 2.286 37 I CA -0.180 61.063 61.300 -0.094 0.000 0.922 37 I CB 0.814 38.713 38.000 -0.168 0.000 1.711 37 I HN 0.155 nan 8.210 nan 0.000 0.659 38 S N 1.950 117.604 115.700 -0.078 0.000 4.266 38 S HA 0.285 4.755 4.470 -0.000 0.000 0.071 38 S C -0.551 174.024 174.600 -0.041 0.000 0.860 38 S CA 0.298 58.455 58.200 -0.072 0.000 0.847 38 S CB -0.407 62.753 63.200 -0.068 0.000 0.824 38 S HN 1.767 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 0.918 5.258 4.340 -0.000 0.000 0.231 39 L C 1.112 177.978 176.870 -0.007 0.000 1.327 39 L CA 0.254 55.087 54.840 -0.012 0.000 1.166 39 L CB -1.633 40.426 42.059 0.000 0.000 1.532 39 L HN 0.785 nan 8.230 nan 0.000 0.473 40 R N -0.360 120.133 120.500 -0.011 0.000 3.228 40 R HA 0.850 5.190 4.340 -0.000 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 -0.390 29.904 30.300 -0.011 0.000 0.854 40 R HN 2.302 nan 8.270 nan 0.000 0.479 74 I N -0.323 120.238 120.570 -0.014 0.000 2.645 74 I HA 0.728 4.898 4.170 -0.000 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 0.393 114.935 114.554 -0.019 0.000 2.698 75 T HA 0.998 5.348 4.350 -0.000 0.000 0.295 75 T C -0.521 174.165 174.700 -0.024 0.000 1.007 75 T CA 0.171 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 0.353 76 P C -1.799 175.482 177.300 -0.032 0.000 1.174 76 P CA 1.140 64.224 63.100 -0.027 0.000 1.593 76 P CB 0.172 31.860 31.700 -0.019 0.000 2.795 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 67.086 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 -0.186 177.170 177.300 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 -0.000 0.000 0.365 79 F C -0.960 174.790 175.800 -0.082 0.000 1.140 79 F CA -1.254 56.849 58.000 0.173 0.000 1.077 79 F CB -0.398 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 0.419 63.125 63.100 -0.658 0.000 1.228 80 P CB -0.088 31.304 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 -0.000 0.000 0.248 81 V C 2.278 178.173 176.094 -0.331 0.000 1.055 81 V CA 1.590 63.405 62.300 -0.809 0.000 1.049 81 V CB -0.706 30.972 31.823 -0.241 0.000 0.662 81 V HN 0.413 nan 8.190 nan 0.000 0.455 82 L N -0.970 120.120 121.223 -0.222 0.000 1.991 82 L HA -0.317 4.023 4.340 -0.000 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 -0.656 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 -1.298 119.969 121.223 0.073 0.000 2.046 83 L HA -0.254 4.086 4.340 -0.000 0.000 0.208 83 L C 2.526 179.710 176.870 0.523 0.000 1.077 83 L CA 1.616 56.640 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 -0.849 120.539 121.300 0.145 0.000 2.290 84 W HA -0.374 4.286 4.660 -0.000 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 29.087 29.460 0.102 0.000 1.149 84 W HN 0.221 nan 8.180 nan 0.000 0.482 85 L N 0.963 122.386 121.223 0.333 0.000 1.990 85 L HA -0.269 4.071 4.340 -0.000 0.000 0.213 85 L C 2.197 179.164 176.870 0.161 0.000 1.072 85 L CA 2.268 57.220 54.840 0.186 0.000 0.755 85 L CB -1.944 40.207 42.059 0.152 0.000 0.889 85 L HN 0.345 nan 8.230 nan 0.000 0.432 86 W N 1.258 122.606 121.300 0.080 0.000 2.318 86 W HA -0.312 4.348 4.660 -0.000 0.000 0.313 86 W C 2.236 178.769 176.519 0.023 0.000 1.221 86 W CA 1.825 59.199 57.345 0.048 0.000 1.266 86 W CB -0.453 29.038 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 -0.000 0.000 0.191 87 N C 1.876 177.213 175.510 -0.288 0.000 1.031 87 N CA 2.249 55.158 53.050 -0.235 0.000 0.852 87 N CB -0.900 37.603 38.487 0.027 0.000 1.018 87 N HN 0.056 nan 8.380 nan 0.000 0.423 88 S N 0.676 116.274 115.700 -0.170 0.000 2.389 88 S HA -0.132 4.338 4.470 -0.000 0.000 0.231 88 S C 2.247 176.632 174.600 -0.358 0.000 1.052 88 S CA 1.135 59.209 58.200 -0.211 0.000 1.053 88 S CB -0.430 62.685 63.200 -0.142 0.000 0.886 88 S HN 0.122 nan 8.310 nan 0.000 0.456 89 V N 1.868 121.544 119.914 -0.397 0.000 2.261 89 V HA -0.214 3.906 4.120 -0.000 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 -0.405 0.000 0.642 89 V HN 0.454 nan 8.190 nan 0.000 0.446 90 K N -0.425 119.602 120.400 -0.621 0.000 2.074 90 K HA -0.194 4.126 4.320 -0.000 0.000 0.209 90 K C 2.073 178.512 176.600 -0.268 0.000 1.048 90 K CA 1.632 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 1.280 121.040 119.914 -0.256 0.000 2.223 91 V HA -0.285 3.835 4.120 -0.000 0.000 0.244 91 V C 2.399 178.375 176.094 -0.197 0.000 1.045 91 V CA 2.166 64.384 62.300 -0.136 0.000 1.000 91 V CB -0.656 31.102 31.823 -0.110 0.000 0.635 91 V HN 0.419 nan 8.190 nan 0.000 0.445 92 A N -0.067 122.511 122.820 -0.403 0.000 1.883 92 A HA -0.109 4.210 4.320 -0.000 0.000 0.217 92 A C 2.331 179.655 177.584 -0.434 0.000 1.186 92 A CA 2.158 53.821 52.037 -0.623 0.000 0.624 92 A CB -1.410 16.887 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 -0.000 0.000 0.216 93 G HA3 -0.280 3.680 3.960 -0.000 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 0.296 0.000 0.801 93 G HN 0.987 nan 8.290 nan 0.000 0.592 94 I N -1.066 119.562 120.570 0.097 0.000 2.335 94 I HA -0.103 4.067 4.170 -0.000 0.000 0.251 94 I C 2.586 178.775 176.117 0.120 0.000 1.129 94 I CA 2.048 63.422 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 -0.000 0.000 0.223 95 S C 2.311 176.944 174.600 0.055 0.000 1.039 95 S CA 1.879 60.125 58.200 0.076 0.000 1.042 95 S CB -0.615 62.561 63.200 -0.041 0.000 0.915 95 S HN 0.708 nan 8.310 nan 0.000 0.439 96 A N 1.557 124.370 122.820 -0.012 0.000 1.883 96 A HA -0.039 4.281 4.320 -0.000 0.000 0.217 96 A C 2.219 179.880 177.584 0.130 0.000 1.186 96 A CA 1.692 53.699 52.037 -0.051 0.000 0.624 96 A CB -1.015 17.704 19.000 -0.469 0.000 0.822 96 A HN 0.640 nan 8.150 nan 0.000 0.444 97 I N -0.373 120.339 120.570 0.237 0.000 2.145 97 I HA -0.325 3.845 4.170 -0.000 0.000 0.244 97 I C 2.693 178.916 176.117 0.176 0.000 1.075 97 I CA 1.470 62.937 61.300 0.279 0.000 1.332 97 I CB -0.689 37.456 38.000 0.241 0.000 1.033 97 I HN 0.445 nan 8.210 nan 0.000 0.410 98 G N 0.839 109.723 108.800 0.140 0.000 2.418 98 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.217 98 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.217 98 G C 1.644 176.609 174.900 0.108 0.000 1.158 98 G CA 0.706 45.867 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 -0.000 0.000 0.241 99 I C 2.791 179.006 176.117 0.163 0.000 1.075 99 I CA 0.813 62.209 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 1.071 121.077 119.914 0.154 0.000 2.295 100 V HA -0.305 3.815 4.120 -0.000 0.000 0.246 100 V C 2.773 178.925 176.094 0.096 0.000 1.049 100 V CA 2.002 64.368 62.300 0.110 0.000 1.024 100 V CB -1.033 30.868 31.823 0.130 0.000 0.648 100 V HN 0.515 nan 8.190 nan 0.000 0.447 101 A N -0.044 122.839 122.820 0.104 0.000 1.884 101 A HA -0.230 4.090 4.320 -0.000 0.000 0.219 101 A C 2.199 179.849 177.584 0.109 0.000 1.197 101 A CA 2.301 54.396 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 -1.155 120.129 121.223 0.101 0.000 2.023 102 L HA -0.121 4.219 4.340 -0.000 0.000 0.205 102 L C 2.894 179.833 176.870 0.115 0.000 1.073 102 L CA 1.622 56.519 54.840 0.096 0.000 0.745 102 L CB -1.067 41.035 42.059 0.073 0.000 0.900 102 L HN 0.358 nan 8.230 nan 0.000 0.435 103 S N -0.509 115.271 115.700 0.132 0.000 2.359 103 S HA -0.228 4.242 4.470 -0.000 0.000 0.223 103 S C 2.031 176.707 174.600 0.127 0.000 1.039 103 S CA 2.146 60.437 58.200 0.151 0.000 1.042 103 S CB -0.325 62.984 63.200 0.182 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 4.216 4.350 -0.000 0.000 0.264 104 T C 2.372 177.230 174.700 0.264 0.000 1.045 104 T CA 2.170 64.341 62.100 0.119 0.000 1.155 104 T CB -0.834 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 -0.021 114.696 114.554 0.271 0.000 2.674 105 T HA -0.180 4.170 4.350 -0.000 0.000 0.265 105 T C 2.328 177.210 174.700 0.303 0.000 1.039 105 T CA 1.674 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 -0.000 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 0.720 nan 8.230 nan 0.000 0.468 107 A N -0.812 122.063 122.820 0.093 0.000 1.948 107 A HA -0.209 4.111 4.320 -0.000 0.000 0.220 107 A C 2.075 179.825 177.584 0.278 0.000 1.177 107 A CA 2.072 54.233 52.037 0.207 0.000 0.636 107 A CB -1.348 17.778 19.000 0.211 0.000 0.815 107 A HN 0.872 nan 8.150 nan 0.000 0.449 108 Y N 0.844 121.233 120.300 0.149 0.000 2.062 108 Y HA -0.296 4.254 4.550 -0.000 0.000 0.276 108 Y C 2.682 178.606 175.900 0.040 0.000 1.189 108 Y CA 1.599 59.740 58.100 0.067 0.000 1.130 108 Y CB -0.987 37.346 38.460 -0.210 0.000 0.959 108 Y HN 0.333 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 -0.000 0.000 0.218 109 A C 2.400 180.110 177.584 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 -0.000 0.000 0.297 110 F C 2.936 178.684 175.800 -0.086 0.000 1.121 110 F CA 0.756 58.794 58.000 0.064 0.000 1.199 110 F CB -0.264 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 -0.143 4.177 4.320 -0.000 0.000 0.214 111 A C 2.234 179.771 177.584 -0.079 0.000 1.206 111 A CA 1.262 53.323 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 0.151 nan 8.150 nan 0.000 0.445 112 R N -0.474 119.927 120.500 -0.166 0.000 2.060 112 R HA 0.094 4.434 4.340 -0.000 0.000 0.225 112 R C 1.034 177.217 176.300 -0.194 0.000 1.155 112 R CA 0.815 56.774 56.100 -0.235 0.000 0.930 112 R CB -1.066 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 3.174 122.633 119.600 -0.236 0.000 3.139 113 M HA 0.039 4.519 4.480 -0.000 0.000 0.266 113 M C -0.005 176.317 176.300 0.036 0.000 1.598 113 M CA 0.334 55.571 55.300 -0.104 0.000 1.645 113 M CB -0.266 32.252 32.600 -0.138 0.000 1.395 113 M HN -0.041 nan 8.290 nan 0.000 0.504 114 R N 2.189 122.663 120.500 -0.044 0.000 2.919 114 R HA 0.341 4.681 4.340 -0.000 0.000 0.271 114 R C -0.297 176.037 176.300 0.056 0.000 0.995 114 R CA 0.695 56.730 56.100 -0.110 0.000 1.158 114 R CB 0.225 30.468 30.300 -0.094 0.000 1.071 114 R HN 0.605 nan 8.270 nan 0.000 0.476 115 F N -3.173 116.769 119.950 -0.014 0.000 3.548 115 F HA 0.294 4.821 4.527 -0.000 0.000 0.326 115 F C -2.946 172.857 175.800 0.005 0.000 1.036 115 F CA -2.077 55.919 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 0.314 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 64.338 63.100 0.304 0.000 0.767 116 P CB 0.392 32.221 31.700 0.215 0.000 0.801 117 G N 4.168 113.023 108.800 0.090 0.000 2.350 117 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.298 117 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.298 117 G C 0.860 175.756 174.900 -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 -0.624 119.611 120.400 -0.273 0.000 2.001 118 K HA 0.312 4.632 4.320 -0.000 0.000 0.208 118 K C 2.781 179.198 176.600 -0.306 0.000 1.048 118 K CA 1.380 57.421 56.287 -0.409 0.000 0.932 118 K CB -0.420 31.620 32.500 -0.766 0.000 0.715 118 K HN 0.771 nan 8.250 nan 0.000 0.437 119 A N 1.508 124.183 122.820 -0.240 0.000 1.892 119 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 119 A C 2.460 179.980 177.584 -0.106 0.000 1.188 119 A CA 2.503 54.435 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 0.551 nan 8.150 nan 0.000 0.447 120 T N -0.638 113.876 114.554 -0.067 0.000 2.674 120 T HA -0.081 4.269 4.350 -0.000 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 0.379 121.598 121.223 -0.008 0.000 1.989 121 L HA -0.056 4.284 4.340 -0.000 0.000 0.211 121 L C 2.760 179.629 176.870 -0.002 0.000 1.071 121 L CA 1.345 56.200 54.840 0.025 0.000 0.749 121 L CB -0.584 41.595 42.059 0.200 0.000 0.890 121 L HN 0.307 nan 8.230 nan 0.000 0.431 122 L N -0.072 121.066 121.223 -0.141 0.000 2.013 122 L HA -0.299 4.041 4.340 -0.000 0.000 0.212 122 L C 2.777 179.712 176.870 0.107 0.000 1.073 122 L CA 1.546 56.317 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 -0.172 120.267 120.400 0.064 0.000 2.044 123 K HA -0.212 4.108 4.320 -0.000 0.000 0.210 123 K C 1.941 178.572 176.600 0.051 0.000 1.049 123 K CA 1.789 58.121 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 0.376 nan 8.250 nan 0.000 0.443 124 G N 0.961 109.770 108.800 0.015 0.000 2.484 124 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.215 124 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.215 124 G C 1.441 176.342 174.900 0.002 0.000 1.219 124 G CA 1.135 46.224 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 4.421 4.480 -0.000 0.000 0.257 125 M C 2.364 178.730 176.300 0.110 0.000 1.071 125 M CA 1.273 56.605 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 0.067 121.340 121.223 0.084 0.000 1.933 126 L HA -0.279 4.061 4.340 -0.000 0.000 0.220 126 L C 2.266 179.137 176.870 0.002 0.000 1.078 126 L CA 1.799 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 0.010 0.000 2.118 127 I HA -0.357 3.813 4.170 -0.000 0.000 0.241 127 I C 2.442 178.551 176.117 -0.013 0.000 1.070 127 I CA 1.700 63.005 61.300 0.008 0.000 1.327 127 I CB -0.410 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 1.073 120.907 119.950 -0.192 0.000 2.032 128 F HA -0.389 4.138 4.527 -0.000 0.000 0.297 128 F C 2.844 178.454 175.800 -0.318 0.000 1.125 128 F CA 2.455 60.270 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 0.355 120.223 119.800 0.112 0.000 2.046 129 Q HA -0.223 4.117 4.340 -0.000 0.000 0.200 129 Q C 1.757 177.813 176.000 0.093 0.000 0.975 129 Q CA 1.624 57.482 55.803 0.092 0.000 0.836 129 Q CB -0.308 28.501 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 -0.000 0.000 0.192 130 M C -0.585 175.825 176.300 0.183 0.000 1.179 130 M CA 0.542 55.895 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 2.146 122.099 119.950 0.006 0.000 2.403 131 F HA 0.384 4.911 4.527 -0.000 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 3.159 125.999 122.820 0.034 0.000 2.461 133 A HA -0.019 4.301 4.320 -0.000 0.000 0.227 133 A C 0.803 178.391 177.584 0.006 0.000 1.824 133 A CA 0.175 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 -0.005 119.885 119.914 -0.040 0.000 2.834 134 V HA 0.294 4.414 4.120 -0.000 0.000 0.301 134 V C 1.250 177.323 176.094 -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 -0.078 0.000 1.021 134 V HN 0.723 nan 8.190 nan 0.000 0.480 135 L N 4.137 125.345 121.223 -0.024 0.000 4.605 135 L HA -0.257 4.083 4.340 -0.000 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 -0.000 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 -0.417 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 -0.000 0.000 0.212 137 L C 2.660 179.597 176.870 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 0.587 120.546 119.914 0.075 0.000 2.220 138 V HA -0.393 3.727 4.120 -0.000 0.000 0.250 138 V C 2.858 179.024 176.094 0.119 0.000 1.056 138 V CA 2.272 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 4.145 4.320 -0.000 0.000 0.216 139 A C 2.239 179.890 177.584 0.112 0.000 1.186 139 A CA 2.067 54.155 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 0.491 nan 8.150 nan 0.000 0.443 140 L N -2.148 119.166 121.223 0.153 0.000 1.978 140 L HA -0.295 4.045 4.340 -0.000 0.000 0.218 140 L C 2.609 179.669 176.870 0.318 0.000 1.075 140 L CA 2.381 57.370 54.840 0.249 0.000 0.767 140 L CB -0.782 41.451 42.059 0.289 0.000 0.890 140 L HN 0.573 nan 8.230 nan 0.000 0.434 141 Y N 0.282 120.667 120.300 0.142 0.000 2.081 141 Y HA -0.352 4.198 4.550 -0.000 0.000 0.280 141 Y C 2.471 178.432 175.900 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 37.838 38.460 0.044 0.000 0.970 141 Y HN 0.182 nan 8.280 nan 0.000 0.498 142 A N -0.088 122.796 122.820 0.107 0.000 1.859 142 A HA -0.257 4.063 4.320 -0.000 0.000 0.217 142 A C 2.254 179.812 177.584 -0.043 0.000 1.198 142 A CA 2.083 54.126 52.037 0.010 0.000 0.629 142 A CB -1.416 17.615 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 -0.000 0.000 0.213 143 L C 2.371 179.162 176.870 -0.131 0.000 1.072 143 L CA 2.104 56.893 54.840 -0.085 0.000 0.755 143 L CB -0.881 41.099 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 -0.000 0.000 0.301 144 F C 2.373 178.055 175.800 -0.195 0.000 1.087 144 F CA 1.805 59.727 58.000 -0.129 0.000 1.274 144 F CB -0.527 38.399 39.000 -0.123 0.000 1.009 144 F HN 0.324 nan 8.300 nan 0.000 0.485 145 D N -0.033 120.294 120.400 -0.121 0.000 2.106 145 D HA -0.225 4.415 4.640 -0.000 0.000 0.191 145 D C 2.271 178.482 176.300 -0.149 0.000 0.997 145 D CA 1.587 55.453 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 -0.184 120.249 120.500 -0.111 0.000 2.091 146 R HA -0.013 4.326 4.340 -0.000 0.000 0.238 146 R C 2.425 178.715 176.300 -0.016 0.000 1.136 146 R CA 0.796 56.855 56.100 -0.070 0.000 0.959 146 R CB -0.770 29.543 30.300 0.021 0.000 0.856 146 R HN 0.315 nan 8.270 nan 0.000 0.437 147 L N -0.811 120.400 121.223 -0.020 0.000 1.976 147 L HA -0.118 4.222 4.340 -0.000 0.000 0.209 147 L C 2.173 179.019 176.870 -0.040 0.000 1.071 147 L CA 1.869 56.704 54.840 -0.007 0.000 0.746 147 L CB -0.970 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 -0.016 108.746 108.800 -0.063 0.000 2.503 148 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.221 148 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.221 148 G C 1.260 176.075 174.900 -0.142 0.000 1.131 148 G CA 1.094 46.133 45.100 -0.102 0.000 0.756 148 G HN 0.688 nan 8.290 nan 0.000 0.572 149 E N -0.285 119.801 120.200 -0.190 0.000 2.007 149 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 149 E C 2.188 178.654 176.600 -0.224 0.000 0.999 149 E CA 1.257 57.501 56.400 -0.260 0.000 0.811 149 E CB -0.687 28.764 29.700 -0.415 0.000 0.762 149 E HN 0.556 nan 8.360 nan 0.000 0.450 150 Y N 1.526 121.761 120.300 -0.109 0.000 2.090 150 Y HA -0.057 4.493 4.550 -0.000 0.000 0.274 150 Y C 1.611 177.417 175.900 -0.155 0.000 1.110 150 Y CA 0.162 58.198 58.100 -0.107 0.000 1.092 150 Y CB -0.235 38.167 38.460 -0.096 0.000 0.992 150 Y HN 0.020 nan 8.280 nan 0.000 0.479 151 I N 3.279 123.860 120.570 0.019 0.000 2.349 151 I HA 0.121 4.291 4.170 -0.000 0.000 0.302 151 I C -2.267 173.566 176.117 -0.473 0.000 1.180 151 I CA -2.959 58.196 61.300 -0.241 0.000 1.405 151 I CB -1.452 36.412 38.000 -0.226 0.000 1.474 151 I HN 0.003 nan 8.210 nan 0.000 0.632 152 P HA 0.006 nan 4.420 nan 0.000 0.276 152 P C 0.839 177.614 177.300 -0.874 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 -0.153 0.000 1.121 153 F N -2.988 116.935 119.950 -0.045 0.000 2.577 153 F HA -0.387 4.139 4.527 -0.000 0.000 0.674 153 F C 1.556 177.298 175.800 -0.097 0.000 0.487 153 F CA 1.735 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 0.853 121.356 120.570 -0.111 0.000 2.700 154 I HA 0.248 4.418 4.170 -0.000 0.000 0.261 154 I C 1.788 177.834 176.117 -0.119 0.000 1.219 154 I CA 0.823 61.998 61.300 -0.208 0.000 1.463 154 I CB -1.448 36.212 38.000 -0.565 0.000 1.092 154 I HN 0.562 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 -0.000 0.000 0.286 155 G HA3 0.162 4.122 3.960 -0.000 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 0.261 nan 8.290 nan 0.000 0.566 156 L N -0.420 120.781 121.223 -0.038 0.000 2.483 156 L HA 0.017 4.357 4.340 -0.000 0.000 0.277 156 L C 1.109 177.913 176.870 -0.109 0.000 1.248 156 L CA 0.680 55.458 54.840 -0.104 0.000 0.825 156 L CB 0.157 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 0.551 119.179 118.700 -0.120 0.000 2.641 157 N HA -0.193 4.547 4.740 -0.000 0.000 0.267 157 N C -0.881 174.544 175.510 -0.142 0.000 1.087 157 N CA 1.209 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 0.816 nan 8.380 nan 0.000 0.547 158 T N -0.541 113.909 114.554 -0.173 0.000 2.722 158 T HA 0.278 4.627 4.350 -0.000 0.000 0.314 158 T C 0.805 175.413 174.700 -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 -0.000 0.000 0.301 159 H C 2.229 177.594 175.328 0.063 0.000 1.073 159 H CA 1.342 57.411 56.048 0.035 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 0.145 109.062 108.800 0.194 0.000 2.442 160 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.219 160 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.219 160 G C 1.933 176.887 174.900 0.090 0.000 1.141 160 G CA 0.766 45.974 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 -0.000 0.000 0.217 161 G HA3 -0.147 3.813 3.960 -0.000 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 2.687 122.525 119.914 -0.126 0.000 2.261 162 V HA -0.224 3.896 4.120 -0.000 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 -1.956 118.731 120.570 0.193 0.000 2.118 163 I HA -0.286 3.884 4.170 -0.000 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 -0.000 0.000 0.300 164 F C 2.885 178.764 175.800 0.133 0.000 1.092 164 F CA 1.653 59.746 58.000 0.155 0.000 1.245 164 F CB -1.091 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 -0.599 122.408 122.820 0.312 0.000 1.873 165 A HA -0.252 4.068 4.320 -0.000 0.000 0.218 165 A C 2.059 179.660 177.584 0.029 0.000 1.193 165 A CA 1.953 54.078 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 -0.331 120.066 120.300 0.162 0.000 2.165 166 Y HA -0.182 4.368 4.550 -0.000 0.000 0.286 166 Y C 2.121 178.069 175.900 0.080 0.000 1.155 166 Y CA 0.915 59.073 58.100 0.097 0.000 1.164 166 Y CB -1.180 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 -0.000 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 -1.628 40.439 42.059 0.013 0.000 0.902 167 L HN 0.363 nan 8.230 nan 0.000 0.444 168 G N -1.463 107.403 108.800 0.110 0.000 2.687 168 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.209 168 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.209 168 G C 1.459 176.427 174.900 0.113 0.000 1.146 168 G CA 0.642 45.806 45.100 0.106 0.000 0.787 168 G HN 0.568 nan 8.290 nan 0.000 0.532 169 G N 1.098 109.967 108.800 0.115 0.000 2.744 169 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.211 169 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.211 169 G C 1.658 176.595 174.900 0.062 0.000 1.143 169 G CA 0.569 45.715 45.100 0.077 0.000 0.788 169 G HN 0.612 nan 8.290 nan 0.000 0.534 170 I N -0.618 120.024 120.570 0.119 0.000 2.248 170 I HA -0.148 4.022 4.170 -0.000 0.000 0.248 170 I C 2.834 179.068 176.117 0.196 0.000 1.107 170 I CA 1.154 62.560 61.300 0.176 0.000 1.373 170 I CB -0.778 37.324 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 -0.282 4.038 4.320 -0.000 0.000 0.220 171 A C 2.485 180.191 177.584 0.205 0.000 1.237 171 A CA 2.876 55.029 52.037 0.193 0.000 0.660 171 A CB -1.225 17.859 19.000 0.141 0.000 0.835 171 A HN 0.751 nan 8.150 nan 0.000 0.461 172 L N -2.384 118.905 121.223 0.110 0.000 2.017 172 L HA -0.212 4.128 4.340 -0.000 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 -0.926 41.117 42.059 -0.027 0.000 0.894 172 L HN 0.558 nan 8.230 nan 0.000 0.432 173 H N -0.504 118.668 119.070 0.169 0.000 2.321 173 H HA -0.149 4.407 4.556 -0.000 0.000 0.300 173 H C 2.463 177.900 175.328 0.182 0.000 1.087 173 H CA 1.321 57.464 56.048 0.158 0.000 1.319 173 H CB 0.044 29.877 29.762 0.119 0.000 1.379 173 H HN 0.226 nan 8.280 nan 0.000 0.501 174 V N 0.136 120.257 119.914 0.344 0.000 2.282 174 V HA -0.317 3.803 4.120 -0.000 0.000 0.249 174 V C 1.959 178.204 176.094 0.251 0.000 1.057 174 V CA 1.987 64.461 62.300 0.290 0.000 1.032 174 V CB -0.590 31.459 31.823 0.378 0.000 0.645 174 V HN 0.543 nan 8.190 nan 0.000 0.447 175 W N 0.551 121.938 121.300 0.145 0.000 2.318 175 W HA -0.230 4.430 4.660 -0.000 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 28.889 29.460 0.068 0.000 1.150 175 W HN 0.176 nan 8.180 nan 0.000 0.496 176 T N 0.036 114.803 114.554 0.355 0.000 2.770 176 T HA -0.198 4.152 4.350 -0.000 0.000 0.263 176 T C 1.697 176.474 174.700 0.128 0.000 1.039 176 T CA 1.388 63.635 62.100 0.245 0.000 1.142 176 T CB -0.654 68.363 68.868 0.248 0.000 0.868 176 T HN 0.041 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 -0.215 3.955 4.170 -0.000 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 4.191 4.320 -0.000 0.000 0.208 178 K C 2.190 178.834 176.600 0.073 0.000 1.048 178 K CA 1.608 57.926 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 0.405 109.207 108.800 0.004 0.000 2.476 179 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.218 179 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.218 179 G C 1.427 176.395 174.900 0.113 0.000 1.164 179 G CA 1.210 46.327 45.100 0.027 0.000 0.768 179 G HN 0.515 nan 8.290 nan 0.000 0.560 180 Y N 0.459 120.795 120.300 0.060 0.000 2.163 180 Y HA 0.031 4.581 4.550 -0.000 0.000 0.288 180 Y C 2.454 178.464 175.900 0.183 0.000 1.136 180 Y CA 1.048 59.200 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 0.929 120.858 119.950 -0.035 0.000 2.039 181 F HA -0.422 4.105 4.527 -0.000 0.000 0.296 181 F C 2.408 178.093 175.800 -0.192 0.000 1.119 181 F CA 1.912 59.857 58.000 -0.093 0.000 1.211 181 F CB -0.274 38.740 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 4.132 4.350 -0.000 0.000 0.195 182 E C 1.888 178.424 176.600 -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 29.331 29.700 -0.044 0.000 0.741 182 E HN 0.364 nan 8.360 nan 0.000 0.458 183 T N 1.349 115.818 114.554 -0.141 0.000 2.665 183 T HA -0.145 4.205 4.350 -0.000 0.000 0.268 183 T C 1.078 175.676 174.700 -0.170 0.000 1.035 183 T CA 0.623 62.634 62.100 -0.149 0.000 1.151 183 T CB -0.144 68.635 68.868 -0.149 0.000 0.862 183 T HN 0.022 nan 8.240 nan 0.000 0.438 184 I N 2.146 122.562 120.570 -0.257 0.000 3.045 184 I HA -0.009 4.161 4.170 -0.000 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 -0.000 0.000 0.246 185 D C 0.882 177.140 176.300 -0.069 0.000 1.111 185 D CA -0.088 53.872 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 1.468 117.130 115.700 -0.065 0.000 2.335 186 S HA -0.207 4.263 4.470 -0.000 0.000 0.216 186 S C 2.150 176.718 174.600 -0.052 0.000 1.032 186 S CA 2.178 60.339 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 2.243 117.918 115.700 -0.041 0.000 2.422 187 S HA -0.231 4.239 4.470 -0.000 0.000 0.241 187 S C 1.719 176.301 174.600 -0.029 0.000 1.076 187 S CA 1.838 60.019 58.200 -0.032 0.000 1.066 187 S CB -1.337 61.847 63.200 -0.027 0.000 0.890 187 S HN 0.420 nan 8.310 nan 0.000 0.465 188 L N 1.944 123.148 121.223 -0.032 0.000 2.010 188 L HA -0.170 4.170 4.340 -0.000 0.000 0.219 188 L C 2.902 179.757 176.870 -0.025 0.000 1.077 188 L CA 2.277 57.100 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 -0.000 0.000 0.194 189 E C 2.127 178.717 176.600 -0.018 0.000 0.997 189 E CA 1.424 57.809 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 0.619 120.805 120.200 -0.022 0.000 2.065 190 E HA -0.266 4.084 4.350 -0.000 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 1.629 124.442 122.820 -0.012 0.000 1.892 191 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 191 A C 2.456 180.037 177.584 -0.004 0.000 1.188 191 A CA 2.167 54.199 52.037 -0.008 0.000 0.631 191 A CB -0.864 18.130 19.000 -0.009 0.000 0.822 191 A HN 0.325 nan 8.150 nan 0.000 0.447 192 A N -0.220 122.598 122.820 -0.003 0.000 1.883 192 A HA 0.116 4.436 4.320 -0.000 0.000 0.217 192 A C 2.555 180.145 177.584 0.009 0.000 1.186 192 A CA 2.381 54.420 52.037 0.003 0.000 0.624 192 A CB -1.209 17.793 19.000 0.003 0.000 0.822 192 A HN 1.242 nan 8.150 nan 0.000 0.444 193 A N 0.006 122.830 122.820 0.008 0.000 1.927 193 A HA -0.169 4.151 4.320 -0.000 0.000 0.220 193 A C 2.159 179.750 177.584 0.011 0.000 1.185 193 A CA 1.774 53.819 52.037 0.012 0.000 0.639 193 A CB -0.808 18.195 19.000 0.006 0.000 0.820 193 A HN 0.535 nan 8.150 nan 0.000 0.451 194 L N -0.500 120.726 121.223 0.005 0.000 1.951 194 L HA -0.240 4.100 4.340 -0.000 0.000 0.222 194 L C 1.126 178.000 176.870 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 0.382 120.786 120.400 0.008 0.000 2.841 195 D HA 0.220 4.860 4.640 -0.000 0.000 0.244 195 D C 1.137 177.446 176.300 0.015 0.000 1.228 195 D CA 0.745 54.751 54.000 0.009 0.000 0.872 195 D CB -0.257 40.547 40.800 0.007 0.000 1.082 195 D HN 0.503 nan 8.370 nan 0.000 0.457 196 G N 0.413 109.225 108.800 0.019 0.000 2.168 196 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.257 196 G HA3 -0.314 3.646 3.960 -0.000 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 0.840 123.685 122.820 0.042 0.000 2.797 197 A HA 0.616 4.936 4.320 -0.000 0.000 0.296 197 A C 1.083 178.718 177.584 0.086 0.000 1.580 197 A CA 1.308 53.381 52.037 0.059 0.000 1.277 197 A CB -0.295 18.733 19.000 0.048 0.000 1.101 197 A HN 1.377 nan 8.150 nan 0.000 0.562 198 T N 2.656 117.272 114.554 0.103 0.000 2.636 198 T HA 0.057 4.407 4.350 -0.000 0.000 0.348 198 T C -0.946 173.867 174.700 0.188 0.000 1.076 198 T CA -0.246 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 4.462 4.660 -0.000 0.000 0.315 200 W C 2.237 178.811 176.519 0.091 0.000 1.206 200 W CA 1.481 58.917 57.345 0.152 0.000 1.290 200 W CB -0.540 28.974 29.460 0.091 0.000 1.152 200 W HN 0.043 nan 8.180 nan 0.000 0.489 201 Q N -0.076 119.862 119.800 0.230 0.000 2.096 201 Q HA -0.195 4.145 4.340 -0.000 0.000 0.204 201 Q C 2.381 178.403 176.000 0.036 0.000 0.982 201 Q CA 1.937 57.794 55.803 0.090 0.000 0.850 201 Q CB -0.672 28.126 28.738 0.100 0.000 0.901 201 Q HN 0.224 nan 8.270 nan 0.000 0.422 202 A N 0.909 123.780 122.820 0.085 0.000 1.858 202 A HA -0.199 4.121 4.320 -0.000 0.000 0.216 202 A C 1.871 179.500 177.584 0.075 0.000 1.190 202 A CA 1.157 53.236 52.037 0.071 0.000 0.617 202 A CB -0.971 18.087 19.000 0.096 0.000 0.827 202 A HN 0.477 nan 8.150 nan 0.000 0.443 203 F N 0.034 119.899 119.950 -0.142 0.000 2.010 203 F HA -0.221 4.306 4.527 -0.000 0.000 0.296 203 F C 2.646 178.225 175.800 -0.369 0.000 1.146 203 F CA 1.930 59.736 58.000 -0.325 0.000 1.181 203 F CB -0.146 38.447 39.000 -0.677 0.000 0.965 203 F HN 0.224 nan 8.300 nan 0.000 0.480 204 R N 0.782 120.906 120.500 -0.626 0.000 2.070 204 R HA -0.156 4.184 4.340 -0.000 0.000 0.227 204 R C 2.273 178.377 176.300 -0.326 0.000 1.147 204 R CA 2.033 57.726 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 0.647 121.748 121.223 -0.204 0.000 1.970 205 L HA -0.197 4.143 4.340 -0.000 0.000 0.212 205 L C 2.600 179.419 176.870 -0.086 0.000 1.071 205 L CA 1.472 56.244 54.840 -0.113 0.000 0.751 205 L CB -0.797 41.225 42.059 -0.061 0.000 0.889 205 L HN 0.119 nan 8.230 nan 0.000 0.432 206 V N -0.431 119.445 119.914 -0.063 0.000 2.221 206 V HA -0.250 3.870 4.120 -0.000 0.000 0.242 206 V C 2.251 178.330 176.094 -0.025 0.000 1.041 206 V CA 1.655 63.934 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 0.257 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 -0.000 0.000 0.207 207 L C 2.203 179.127 176.870 0.091 0.000 1.072 207 L CA 1.718 56.584 54.840 0.042 0.000 0.744 207 L CB -0.664 41.443 42.059 0.080 0.000 0.895 207 L HN 0.182 nan 8.230 nan 0.000 0.433 208 L N 0.184 121.398 121.223 -0.016 0.000 1.961 208 L HA -0.145 4.195 4.340 -0.000 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 1.674 64.742 63.100 -0.053 0.000 0.827 209 P CB -0.011 31.649 31.700 -0.067 0.000 0.778 210 L N -0.184 121.064 121.223 0.042 0.000 1.976 210 L HA -0.130 4.210 4.340 -0.000 0.000 0.209 210 L C 2.055 179.050 176.870 0.208 0.000 1.071 210 L CA 1.799 56.699 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 -0.690 115.192 115.700 0.303 0.000 2.906 211 S HA -0.005 4.465 4.470 -0.000 0.000 0.234 211 S C 1.612 176.281 174.600 0.115 0.000 0.973 211 S CA -0.157 58.312 58.200 0.448 0.000 1.036 211 S CB 0.047 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 3.388 123.318 119.914 0.027 0.000 2.427 212 V HA -0.104 4.016 4.120 -0.000 0.000 0.248 212 V C -0.096 175.939 176.094 -0.098 0.000 1.051 212 V CA 1.500 63.770 62.300 -0.051 0.000 1.048 212 V CB -1.187 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 1.700 64.681 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 -0.265 120.127 120.570 -0.297 0.000 2.226 214 I HA -0.209 3.961 4.170 -0.000 0.000 0.245 214 I C 2.652 178.701 176.117 -0.114 0.000 1.100 214 I CA 1.098 62.273 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 -0.129 121.036 121.223 -0.098 0.000 2.034 215 L HA -0.335 4.005 4.340 -0.000 0.000 0.217 215 L C 2.642 179.510 176.870 -0.003 0.000 1.077 215 L CA 1.811 56.613 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 -0.133 122.700 122.820 0.022 0.000 1.858 216 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 216 A C 2.371 180.025 177.584 0.117 0.000 1.190 216 A CA 1.831 53.928 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 -0.297 119.667 119.914 0.084 0.000 2.231 217 V HA -0.306 3.814 4.120 -0.000 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 -0.952 30.891 31.823 0.034 0.000 0.640 217 V HN 0.378 nan 8.190 nan 0.000 0.445 218 V N -0.922 118.942 119.914 -0.084 0.000 2.255 218 V HA -0.290 3.830 4.120 -0.000 0.000 0.247 218 V C 2.121 178.239 176.094 0.040 0.000 1.051 218 V CA 2.590 64.734 62.300 -0.261 0.000 1.018 218 V CB -0.739 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 1.272 121.185 119.950 -0.063 0.000 2.069 219 F HA -0.251 4.276 4.527 -0.000 0.000 0.298 219 F C 2.226 178.017 175.800 -0.014 0.000 1.113 219 F CA 2.418 60.402 58.000 -0.027 0.000 1.214 219 F CB -0.371 38.582 39.000 -0.077 0.000 0.978 219 F HN 0.266 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 -0.000 0.000 0.240 220 I C 2.201 178.318 176.117 -0.002 0.000 1.078 220 I CA 1.870 63.139 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 0.681 121.935 121.223 0.051 0.000 2.079 221 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 221 L C 2.826 179.734 176.870 0.064 0.000 1.081 221 L CA 1.566 56.456 54.840 0.083 0.000 0.752 221 L CB -0.696 41.451 42.059 0.146 0.000 0.896 221 L HN 0.365 nan 8.230 nan 0.000 0.433 222 S N -0.518 115.227 115.700 0.074 0.000 2.370 222 S HA -0.190 4.280 4.470 -0.000 0.000 0.226 222 S C 1.793 176.352 174.600 -0.068 0.000 1.033 222 S CA 1.275 59.483 58.200 0.014 0.000 1.011 222 S CB -0.328 62.885 63.200 0.021 0.000 0.852 222 S HN 0.264 nan 8.310 nan 0.000 0.457 223 F N 2.400 122.165 119.950 -0.309 0.000 2.069 223 F HA -0.160 4.367 4.527 -0.000 0.000 0.298 223 F C 1.989 177.662 175.800 -0.210 0.000 1.113 223 F CA 1.446 59.255 58.000 -0.318 0.000 1.214 223 F CB -0.715 38.072 39.000 -0.355 0.000 0.978 223 F HN 0.285 nan 8.300 nan 0.000 0.474 224 I N -0.234 120.354 120.570 0.030 0.000 2.179 224 I HA -0.141 4.029 4.170 -0.000 0.000 0.242 224 I C 2.324 178.375 176.117 -0.109 0.000 1.088 224 I CA 1.906 63.187 61.300 -0.032 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 1.227 123.978 122.820 -0.115 0.000 1.883 225 A HA -0.090 4.230 4.320 -0.000 0.000 0.217 225 A C 2.611 180.040 177.584 -0.258 0.000 1.186 225 A CA 2.655 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 -0.399 122.198 122.820 -0.371 0.000 1.884 226 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 226 A C 2.040 179.414 177.584 -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 -0.000 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 -0.995 36.876 38.000 -0.216 0.000 1.044 227 I HN 0.304 nan 8.210 nan 0.000 0.399 228 T N 1.214 115.692 114.554 -0.126 0.000 3.816 228 T HA -0.084 4.266 4.350 -0.000 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 -0.084 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 -0.000 0.000 0.253 229 E C 0.599 177.176 176.600 -0.039 0.000 1.257 229 E CA -0.390 55.976 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 5.136 230 V HA 0.022 4.142 4.120 -0.000 0.000 0.124 230 V C -1.981 174.087 176.094 -0.045 0.000 1.259 230 V CA 0.455 62.727 62.300 -0.046 0.000 0.883 230 V CB -0.750 31.045 31.823 -0.046 0.000 1.023 230 V HN 0.530 nan 8.190 nan 0.000 0.665 231 P HA -0.109 nan 4.420 nan 0.000 0.211 231 P C 1.712 178.993 177.300 -0.031 0.000 1.179 231 P CA 2.123 65.207 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 0.222 120.137 119.914 0.001 0.000 2.261 232 V HA -0.283 3.837 4.120 -0.000 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 -1.888 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 -0.118 122.689 122.820 -0.022 0.000 1.892 233 A HA -0.299 4.021 4.320 -0.000 0.000 0.218 233 A C 2.591 180.105 177.584 -0.116 0.000 1.188 233 A CA 2.672 54.680 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 4.288 4.470 -0.000 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 -0.517 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 1.416 122.571 121.223 -0.112 0.000 1.956 235 L HA -0.109 4.231 4.340 -0.000 0.000 0.216 235 L C 2.560 179.389 176.870 -0.067 0.000 1.073 235 L CA 2.158 56.940 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 4.133 4.340 -0.000 0.000 0.211 236 L C 1.413 178.227 176.870 -0.093 0.000 1.071 236 L CA 0.556 55.310 54.840 -0.144 0.000 0.749 236 L CB -0.462 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 1.400 122.571 121.223 -0.087 0.000 2.546 237 L HA -0.043 4.297 4.340 -0.000 0.000 0.272 237 L C 1.634 178.522 176.870 0.030 0.000 1.327 237 L CA 0.042 54.864 54.840 -0.031 0.000 1.199 237 L CB -0.361 41.695 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 4.252 4.340 -0.000 0.000 0.234 238 R C 0.630 176.943 176.300 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 -0.078 120.295 120.400 -0.044 0.000 2.429 239 D HA -0.089 4.551 4.640 -0.000 0.000 0.233 239 D C 1.211 177.247 176.300 -0.440 0.000 1.202 239 D CA 0.278 54.189 54.000 -0.149 0.000 0.879 239 D CB 1.164 41.892 40.800 -0.120 0.000 1.212 239 D HN -0.149 nan 8.370 nan 0.000 0.465 240 V N 2.611 122.207 119.914 -0.530 0.000 2.535 240 V HA -0.168 3.952 4.120 -0.000 0.000 0.246 240 V C 1.992 177.579 176.094 -0.844 0.000 1.045 240 V CA 1.017 62.763 62.300 -0.924 0.000 1.058 240 V CB -0.279 31.327 31.823 -0.362 0.000 0.689 240 V HN 0.454 nan 8.190 nan 0.000 0.461 241 N N 1.348 119.864 118.700 -0.307 0.000 2.022 241 N HA -0.129 4.611 4.740 -0.000 0.000 0.195 241 N C 1.764 177.284 175.510 0.017 0.000 1.063 241 N CA 1.894 54.935 53.050 -0.015 0.000 0.851 241 N CB -0.793 37.724 38.487 0.050 0.000 1.050 241 N HN 0.543 nan 8.380 nan 0.000 0.425 242 S N 0.929 116.647 115.700 0.030 0.000 3.048 242 S HA 0.032 4.502 4.470 -0.000 0.000 0.254 242 S C 0.346 175.014 174.600 0.112 0.000 1.084 242 S CA -0.571 57.733 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 1.842 121.983 120.300 -0.265 0.000 2.335 243 Y HA 0.192 4.742 4.550 -0.000 0.000 0.348 243 Y C 1.795 177.526 175.900 -0.281 0.000 1.280 243 Y CA -0.328 57.483 58.100 -0.480 0.000 1.504 243 Y CB 0.669 38.406 38.460 -1.205 0.000 1.366 243 Y HN 0.428 nan 8.280 nan 0.000 0.621 244 T N -1.239 113.238 114.554 -0.128 0.000 2.923 244 T HA 0.172 4.522 4.350 -0.000 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 -0.062 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 1.088 122.341 121.223 0.049 0.000 2.131 245 L HA 0.143 4.483 4.340 -0.000 0.000 0.210 245 L C 2.783 179.668 176.870 0.026 0.000 1.092 245 L CA 2.183 57.108 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 4.130 4.320 -0.000 0.000 0.217 246 A C 2.193 179.671 177.584 -0.177 0.000 1.191 246 A CA 2.404 54.383 52.037 -0.096 0.000 0.623 246 A CB -1.104 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 -0.000 0.000 0.243 247 V C 2.861 178.531 176.094 -0.707 0.000 1.042 247 V CA 1.910 63.867 62.300 -0.573 0.000 1.000 247 V CB -1.843 29.472 31.823 -0.846 0.000 0.637 247 V HN 0.561 nan 8.190 nan 0.000 0.446 248 G N -0.605 107.689 108.800 -0.842 0.000 2.440 248 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.218 248 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.218 248 G C 1.621 176.609 174.900 0.146 0.000 1.154 248 G CA 1.086 45.849 45.100 -0.561 0.000 0.767 248 G HN 0.418 nan 8.290 nan 0.000 0.552 249 M N -0.058 119.646 119.600 0.175 0.000 2.460 249 M HA -0.053 4.426 4.480 -0.000 0.000 0.263 249 M C 2.560 178.797 176.300 -0.105 0.000 1.071 249 M CA 0.916 56.260 55.300 0.072 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 0.354 120.088 119.800 -0.110 0.000 2.096 250 Q HA -0.233 4.107 4.340 -0.000 0.000 0.204 250 Q C 2.028 177.965 176.000 -0.104 0.000 0.982 250 Q CA 1.518 57.237 55.803 -0.139 0.000 0.850 250 Q CB 0.123 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 -0.167 119.617 119.800 -0.027 0.000 2.118 251 Q HA -0.215 4.125 4.340 -0.000 0.000 0.211 251 Q C 0.689 176.913 176.000 0.374 0.000 0.998 251 Q CA 1.225 57.140 55.803 0.187 0.000 0.872 251 Q CB -0.704 28.239 28.738 0.341 0.000 0.925 251 Q HN 0.520 nan 8.270 nan 0.000 0.414 252 Y N 0.848 121.219 120.300 0.118 0.000 3.301 252 Y HA -0.042 4.508 4.550 -0.000 0.000 0.363 252 Y C 1.416 177.299 175.900 -0.028 0.000 1.006 252 Y CA -0.173 57.969 58.100 0.070 0.000 2.097 252 Y CB -1.197 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 4.388 4.340 -0.000 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 41.775 42.059 0.014 0.000 1.027 253 L HN 0.218 nan 8.230 nan 0.000 0.474 254 N N 0.609 119.349 118.700 0.067 0.000 2.048 254 N HA -0.025 4.715 4.740 -0.000 0.000 0.193 254 N C -1.398 174.125 175.510 0.022 0.000 1.061 254 N CA 1.044 54.119 53.050 0.041 0.000 0.849 254 N CB -1.931 36.592 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 0.871 120.662 119.800 -0.015 0.000 2.870 256 Q HA 0.205 4.545 4.340 -0.000 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 -0.913 117.705 118.700 -0.136 0.000 2.621 257 N HA -0.210 4.530 4.740 -0.000 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 -2.727 117.703 120.300 0.218 0.000 3.059 258 Y HA -0.084 4.466 4.550 -0.000 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 4.337 4.340 -0.000 0.000 0.162 259 L C 1.630 178.543 176.870 0.072 0.000 1.295 259 L CA 1.043 55.868 54.840 -0.025 0.000 1.245 259 L CB -1.153 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 2.346 123.626 121.300 -0.033 0.000 2.342 260 W HA -0.019 4.641 4.660 -0.000 0.000 0.297 260 W C 1.930 178.535 176.519 0.144 0.000 1.213 260 W CA 3.107 60.500 57.345 0.079 0.000 1.251 260 W CB -0.626 28.801 29.460 -0.055 0.000 1.136 260 W HN 0.254 nan 8.180 nan 0.000 0.526 261 G N 0.258 109.122 108.800 0.108 0.000 2.469 261 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.219 261 G HA3 -0.392 3.568 3.960 -0.000 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 -0.000 0.000 0.198 262 D C 2.009 178.455 176.300 0.243 0.000 0.990 262 D CA 0.371 54.449 54.000 0.131 0.000 0.839 262 D CB -0.312 40.559 40.800 0.117 0.000 0.948 262 D HN 0.196 nan 8.370 nan 0.000 0.460 263 F N 1.394 121.463 119.950 0.198 0.000 2.091 263 F HA -0.222 4.305 4.527 -0.000 0.000 0.299 263 F C 2.189 177.930 175.800 -0.098 0.000 1.103 263 F CA 1.683 59.753 58.000 0.116 0.000 1.228 263 F CB -0.761 38.318 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 -0.201 4.119 4.320 -0.000 0.000 0.219 264 A C 2.491 179.895 177.584 -0.300 0.000 1.191 264 A CA 2.495 54.289 52.037 -0.404 0.000 0.638 264 A CB -1.692 17.067 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 0.067 4.387 4.320 -0.000 0.000 0.218 265 A C 2.559 180.058 177.584 -0.141 0.000 1.188 265 A CA 2.575 54.540 52.037 -0.120 0.000 0.631 265 A CB -1.190 17.780 19.000 -0.050 0.000 0.822 265 A HN 1.242 nan 8.150 nan 0.000 0.447 266 A N -0.171 122.551 122.820 -0.163 0.000 1.883 266 A HA 0.082 4.402 4.320 -0.000 0.000 0.217 266 A C 2.548 179.968 177.584 -0.274 0.000 1.186 266 A CA 2.457 54.383 52.037 -0.184 0.000 0.624 266 A CB -1.179 17.717 19.000 -0.175 0.000 0.822 266 A HN 1.216 nan 8.150 nan 0.000 0.444 267 A N -0.685 121.864 122.820 -0.452 0.000 1.917 267 A HA -0.076 4.244 4.320 -0.000 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 -0.440 0.000 0.819 267 A HN 0.434 nan 8.150 nan 0.000 0.448 268 V N 0.164 119.968 119.914 -0.184 0.000 2.231 268 V HA -0.384 3.736 4.120 -0.000 0.000 0.248 268 V C 2.696 178.740 176.094 -0.084 0.000 1.054 268 V CA 2.568 64.800 62.300 -0.113 0.000 1.015 268 V CB -0.636 31.130 31.823 -0.095 0.000 0.638 268 V HN 0.646 nan 8.190 nan 0.000 0.444 269 M N -0.815 118.734 119.600 -0.084 0.000 2.202 269 M HA -0.189 4.291 4.480 -0.000 0.000 0.262 269 M C 2.419 178.694 176.300 -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 0.450 116.104 115.700 -0.078 0.000 2.355 270 S HA -0.052 4.418 4.470 -0.000 0.000 0.222 270 S C 2.044 176.618 174.600 -0.044 0.000 1.031 270 S CA 1.272 59.432 58.200 -0.067 0.000 0.993 270 S CB -0.147 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 1.563 124.350 122.820 -0.054 0.000 1.978 271 A HA -0.050 4.269 4.320 -0.000 0.000 0.220 271 A C 2.147 179.733 177.584 0.004 0.000 1.170 271 A CA 1.658 53.678 52.037 -0.028 0.000 0.636 271 A CB -0.872 18.107 19.000 -0.036 0.000 0.810 271 A HN 0.638 nan 8.150 nan 0.000 0.448 272 L N 0.607 121.831 121.223 0.002 0.000 1.955 272 L HA -0.105 4.235 4.340 -0.000 0.000 0.213 272 L C -0.248 176.644 176.870 0.037 0.000 1.072 272 L CA 2.574 57.426 54.840 0.020 0.000 0.755 272 L CB -1.011 41.060 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 -0.000 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 0.842 115.470 114.554 0.123 0.000 2.635 275 T HA -0.212 4.138 4.350 -0.000 0.000 0.267 275 T C 2.005 176.826 174.700 0.203 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 0.197 nan 8.240 nan 0.000 0.430 276 I N 0.347 120.977 120.570 0.099 0.000 2.045 276 I HA -0.189 3.981 4.170 -0.000 0.000 0.233 276 I C 2.577 178.690 176.117 -0.007 0.000 1.048 276 I CA 1.285 62.607 61.300 0.038 0.000 1.313 276 I CB -0.557 37.460 38.000 0.029 0.000 1.043 276 I HN 0.067 nan 8.210 nan 0.000 0.393 277 V N 0.983 120.909 119.914 0.019 0.000 2.332 277 V HA -0.315 3.805 4.120 -0.000 0.000 0.248 277 V C 2.259 178.321 176.094 -0.053 0.000 1.055 277 V CA 2.183 64.467 62.300 -0.026 0.000 1.038 277 V CB -0.719 31.131 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 -0.000 0.000 0.298 278 F C 1.973 177.742 175.800 -0.051 0.000 1.112 278 F CA 2.114 60.092 58.000 -0.036 0.000 1.212 278 F CB -0.778 38.211 39.000 -0.018 0.000 0.975 278 F HN 0.130 nan 8.300 nan 0.000 0.476 279 L N 0.456 121.219 121.223 -0.767 0.000 2.012 279 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 279 L C 2.536 179.103 176.870 -0.506 0.000 1.073 279 L CA 1.813 56.176 54.840 -0.794 0.000 0.748 279 L CB -1.109 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 -1.021 119.991 121.223 -0.352 0.000 1.990 280 L HA -0.294 4.046 4.340 -0.000 0.000 0.213 280 L C 2.481 179.058 176.870 -0.488 0.000 1.072 280 L CA 1.840 56.474 54.840 -0.342 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 -1.021 121.475 122.820 -0.540 0.000 1.978 281 A HA -0.273 4.047 4.320 -0.000 0.000 0.220 281 A C 2.077 179.477 177.584 -0.305 0.000 1.170 281 A CA 1.615 53.314 52.037 -0.565 0.000 0.636 281 A CB -0.533 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 -0.356 0.000 2.077 282 Q HA -0.204 4.135 4.340 -0.000 0.000 0.206 282 Q C 2.196 178.193 176.000 -0.006 0.000 0.989 282 Q CA 1.714 57.389 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 -0.648 119.875 120.500 0.039 0.000 2.117 283 R HA -0.170 4.170 4.340 -0.000 0.000 0.243 283 R C 2.131 178.634 176.300 0.339 0.000 1.143 283 R CA 1.194 57.407 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 1.189 122.448 121.300 -0.068 0.000 2.316 284 W HA -0.194 4.465 4.660 -0.000 0.000 0.279 284 W C 0.378 176.875 176.519 -0.038 0.000 1.208 284 W CA -0.027 57.286 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 1.726 123.053 121.223 0.173 0.000 2.717 285 L HA -0.152 4.188 4.340 -0.000 0.000 0.281 285 L C 1.410 178.294 176.870 0.023 0.000 1.329 285 L CA -0.349 54.540 54.840 0.082 0.000 1.202 285 L CB -0.328 41.772 42.059 0.069 0.000 1.425 285 L HN -0.155 nan 8.230 nan 0.000 0.438 286 V N 1.897 121.793 119.914 -0.031 0.000 2.231 286 V HA -0.262 3.858 4.120 -0.000 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 -0.499 31.248 31.823 -0.126 0.000 0.640 286 V HN 0.866 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 -0.000 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