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 3ixt_1_B DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPST LSASVGDRVT ITcSASSXRV GYMHWYQQKP GKAPKLLIYD DATA SEQUENCE TSKLASGVPS RFSGSGSGTE FTLTISSLQP DDFATYYcFQ GSGYPFTFGG DATA SEQUENCE GTKVEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.293 176.300 -0.012 0.000 2.045 1 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 1 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 2 I N 0.712 121.265 120.570 -0.028 0.000 2.354 2 I HA 0.295 4.466 4.170 0.002 0.000 0.286 2 I C -0.080 176.009 176.117 -0.046 0.000 1.007 2 I CA -0.636 60.639 61.300 -0.042 0.000 1.167 2 I CB 1.341 39.297 38.000 -0.073 0.000 1.320 2 I HN 0.184 nan 8.210 nan 0.000 0.458 3 Q N 6.265 126.052 119.800 -0.022 0.000 2.205 3 Q HA 0.635 4.976 4.340 0.002 0.000 0.249 3 Q C -0.849 175.145 176.000 -0.010 0.000 0.948 3 Q CA -0.881 54.917 55.803 -0.009 0.000 0.895 3 Q CB 2.408 31.153 28.738 0.011 0.000 1.249 3 Q HN 0.477 nan 8.270 nan 0.000 0.458 4 M N 1.567 121.170 119.600 0.005 0.000 2.197 4 M HA 0.357 4.838 4.480 0.002 0.000 0.301 4 M C -1.047 175.285 176.300 0.053 0.000 0.987 4 M CA -0.492 54.815 55.300 0.013 0.000 0.921 4 M CB 1.524 34.112 32.600 -0.019 0.000 1.569 4 M HN 0.425 nan 8.290 nan 0.000 0.431 5 T N 2.786 117.378 114.554 0.064 0.000 2.758 5 T HA 0.457 4.808 4.350 0.002 0.000 0.285 5 T C -0.306 174.456 174.700 0.104 0.000 0.981 5 T CA -0.422 61.725 62.100 0.079 0.000 0.965 5 T CB 1.637 70.545 68.868 0.067 0.000 0.927 5 T HN 0.597 nan 8.240 nan 0.000 0.448 6 Q N 2.328 122.198 119.800 0.117 0.000 2.312 6 Q HA 0.629 4.971 4.340 0.002 0.000 0.263 6 Q C -0.823 175.252 176.000 0.125 0.000 0.995 6 Q CA -0.618 55.276 55.803 0.152 0.000 0.853 6 Q CB 1.098 29.943 28.738 0.177 0.000 1.300 6 Q HN 0.797 nan 8.270 nan 0.000 0.448 7 S N 2.962 118.739 115.700 0.128 0.000 2.541 7 S HA 0.747 5.219 4.470 0.002 0.000 0.271 7 S C -2.902 171.745 174.600 0.079 0.000 1.133 7 S CA -1.385 56.870 58.200 0.091 0.000 0.876 7 S CB 1.860 65.104 63.200 0.073 0.000 1.105 7 S HN 0.422 nan 8.310 nan 0.000 0.470 8 P HA 0.302 nan 4.420 nan 0.000 0.276 8 P C 0.877 178.211 177.300 0.057 0.000 1.252 8 P CA -0.593 62.537 63.100 0.050 0.000 0.802 8 P CB 0.633 32.355 31.700 0.036 0.000 1.035 9 S N -1.196 114.536 115.700 0.054 0.000 2.436 9 S HA 0.021 4.493 4.470 0.002 0.000 0.228 9 S C 0.596 175.224 174.600 0.047 0.000 1.014 9 S CA 0.811 59.043 58.200 0.052 0.000 0.950 9 S CB -0.797 62.433 63.200 0.051 0.000 0.784 9 S HN 0.563 nan 8.310 nan 0.000 0.504 10 T N 1.387 115.971 114.554 0.049 0.000 2.883 10 T HA 0.762 5.114 4.350 0.002 0.000 0.296 10 T C -1.509 173.225 174.700 0.055 0.000 1.117 10 T CA -0.682 61.452 62.100 0.056 0.000 1.006 10 T CB 1.884 70.788 68.868 0.060 0.000 1.191 10 T HN 0.213 nan 8.240 nan 0.000 0.508 11 L N 0.676 121.940 121.223 0.069 0.000 2.591 11 L HA 0.758 5.099 4.340 0.002 0.000 0.257 11 L C -1.523 175.402 176.870 0.092 0.000 0.935 11 L CA -0.269 54.608 54.840 0.062 0.000 0.873 11 L CB 2.191 44.272 42.059 0.036 0.000 1.397 11 L HN 0.754 nan 8.230 nan 0.000 0.414 12 S N 2.679 118.430 115.700 0.086 0.000 2.614 12 S HA 1.003 5.475 4.470 0.002 0.000 0.288 12 S C -1.228 173.419 174.600 0.079 0.000 1.137 12 S CA 0.282 58.550 58.200 0.113 0.000 0.992 12 S CB 1.268 64.550 63.200 0.138 0.000 1.026 12 S HN 1.260 nan 8.310 nan 0.000 0.486 13 A N 3.054 125.916 122.820 0.071 0.000 2.572 13 A HA 0.812 5.133 4.320 0.002 0.000 0.295 13 A C -0.480 177.118 177.584 0.022 0.000 1.072 13 A CA -0.686 51.371 52.037 0.034 0.000 0.691 13 A CB 1.599 20.602 19.000 0.004 0.000 1.291 13 A HN 0.677 nan 8.150 nan 0.000 0.404 14 S N 0.044 115.747 115.700 0.005 0.000 2.584 14 S HA 0.388 4.860 4.470 0.002 0.000 0.273 14 S C 0.372 174.955 174.600 -0.028 0.000 1.311 14 S CA -0.533 57.659 58.200 -0.015 0.000 1.034 14 S CB 1.187 64.379 63.200 -0.013 0.000 0.939 14 S HN 0.738 nan 8.310 nan 0.000 0.513 15 V N 2.797 122.688 119.914 -0.039 0.000 2.539 15 V HA 0.300 4.421 4.120 0.002 0.000 0.300 15 V C 1.475 177.544 176.094 -0.042 0.000 1.019 15 V CA 1.832 64.107 62.300 -0.042 0.000 1.160 15 V CB -0.283 31.512 31.823 -0.046 0.000 0.901 15 V HN 1.287 nan 8.190 nan 0.000 0.481 16 G N 4.061 112.831 108.800 -0.050 0.000 2.238 16 G HA2 -0.169 3.792 3.960 0.002 0.000 0.217 16 G HA3 -0.169 3.792 3.960 0.002 0.000 0.217 16 G C -0.065 174.801 174.900 -0.056 0.000 0.996 16 G CA -0.063 45.007 45.100 -0.052 0.000 0.632 16 G HN 0.658 nan 8.290 nan 0.000 0.503 17 D N 0.595 120.963 120.400 -0.053 0.000 2.399 17 D HA 0.424 5.065 4.640 0.002 0.000 0.241 17 D C 0.823 177.077 176.300 -0.076 0.000 1.133 17 D CA -0.071 53.897 54.000 -0.053 0.000 0.890 17 D CB 0.646 41.422 40.800 -0.040 0.000 1.201 17 D HN 0.411 nan 8.370 nan 0.000 0.432 18 R N 1.145 121.601 120.500 -0.074 0.000 2.308 18 R HA 0.413 4.754 4.340 0.002 0.000 0.305 18 R C -1.300 174.942 176.300 -0.097 0.000 1.053 18 R CA -0.418 55.626 56.100 -0.094 0.000 0.957 18 R CB 0.501 30.754 30.300 -0.079 0.000 1.022 18 R HN 0.161 nan 8.270 nan 0.000 0.461 19 V N 3.704 123.539 119.914 -0.132 0.000 2.588 19 V HA 0.338 4.460 4.120 0.002 0.000 0.304 19 V C -0.556 175.442 176.094 -0.161 0.000 1.042 19 V CA -0.546 61.673 62.300 -0.134 0.000 0.877 19 V CB 2.343 34.075 31.823 -0.152 0.000 0.996 19 V HN 0.833 nan 8.190 nan 0.000 0.425 20 T N 6.362 120.839 114.554 -0.128 0.000 2.809 20 T HA 0.638 4.989 4.350 0.002 0.000 0.284 20 T C -0.442 174.188 174.700 -0.116 0.000 0.992 20 T CA -0.165 61.856 62.100 -0.132 0.000 0.957 20 T CB 0.939 69.756 68.868 -0.086 0.000 0.942 20 T HN 0.365 nan 8.240 nan 0.000 0.439 21 I N 2.700 123.168 120.570 -0.169 0.000 2.412 21 I HA 0.417 4.589 4.170 0.002 0.000 0.296 21 I C 0.231 176.351 176.117 0.005 0.000 0.987 21 I CA -0.656 60.583 61.300 -0.102 0.000 1.180 21 I CB 1.941 39.832 38.000 -0.182 0.000 1.340 21 I HN 0.472 nan 8.210 nan 0.000 0.455 22 T N 4.417 119.054 114.554 0.137 0.000 2.829 22 T HA 0.331 4.683 4.350 0.002 0.000 0.280 22 T C -1.011 173.895 174.700 0.343 0.000 0.999 22 T CA -0.373 61.864 62.100 0.228 0.000 0.983 22 T CB 1.548 70.497 68.868 0.134 0.000 0.968 22 T HN 0.583 nan 8.240 nan 0.000 0.446 23 c N 3.749 122.605 118.600 0.426 0.000 2.396 23 c HA 0.774 5.345 4.570 0.002 0.000 0.321 23 c C -0.150 174.094 174.090 0.256 0.000 1.233 23 c CA -0.601 55.915 56.329 0.311 0.000 1.440 23 c CB -0.103 42.532 42.510 0.208 0.000 2.110 23 c HN 0.964 nan 8.230 nan 0.000 0.473 24 S N 4.466 120.266 115.700 0.167 0.000 2.640 24 S HA 0.775 5.247 4.470 0.002 0.000 0.320 24 S C -0.387 174.272 174.600 0.100 0.000 1.097 24 S CA -0.401 57.881 58.200 0.136 0.000 1.092 24 S CB 1.364 64.620 63.200 0.094 0.000 0.988 24 S HN 1.244 nan 8.310 nan 0.000 0.470 25 A N 2.702 125.589 122.820 0.112 0.000 2.316 25 A HA 0.637 4.958 4.320 0.002 0.000 0.284 25 A C 1.309 178.919 177.584 0.043 0.000 1.115 25 A CA -0.249 51.824 52.037 0.059 0.000 0.812 25 A CB 0.368 19.402 19.000 0.056 0.000 1.064 25 A HN 1.434 nan 8.150 nan 0.000 0.489 26 S N 0.786 116.499 115.700 0.021 0.000 2.423 26 S HA 0.021 4.492 4.470 0.002 0.000 0.231 26 S C 0.854 175.462 174.600 0.014 0.000 1.014 26 S CA 0.987 59.197 58.200 0.017 0.000 0.965 26 S CB -0.593 62.613 63.200 0.010 0.000 0.785 26 S HN 1.379 nan 8.310 nan 0.000 0.495 30 V N 2.796 122.756 119.914 0.077 0.000 2.925 30 V HA 0.491 4.613 4.120 0.002 0.000 0.311 30 V C 0.899 177.019 176.094 0.045 0.000 1.104 30 V CA 0.091 62.412 62.300 0.035 0.000 0.954 30 V CB 2.010 33.817 31.823 -0.028 0.000 1.022 30 V HN 0.973 nan 8.190 nan 0.000 0.427 31 G N 2.326 111.096 108.800 -0.050 0.000 2.395 31 G HA2 -0.011 3.950 3.960 0.002 0.000 0.214 31 G HA3 -0.011 3.950 3.960 0.002 0.000 0.214 31 G C -0.033 174.593 174.900 -0.456 0.000 1.177 31 G CA 0.973 45.925 45.100 -0.246 0.000 0.794 31 G HN 0.547 nan 8.290 nan 0.000 0.532 32 Y N -1.755 118.553 120.300 0.014 0.000 2.524 32 Y HA 0.664 5.215 4.550 0.002 0.000 0.347 32 Y C -0.353 175.386 175.900 -0.269 0.000 1.005 32 Y CA -1.242 56.873 58.100 0.025 0.000 1.025 32 Y CB 2.249 40.845 38.460 0.228 0.000 1.275 32 Y HN -0.038 nan 8.280 nan 0.000 0.460 33 M N 2.877 122.344 119.600 -0.222 0.000 2.364 33 M HA 0.466 4.947 4.480 0.002 0.000 0.334 33 M C -1.465 174.892 176.300 0.095 0.000 1.107 33 M CA -0.445 54.551 55.300 -0.507 0.000 0.988 33 M CB 0.902 32.755 32.600 -1.245 0.000 1.673 33 M HN 0.717 nan 8.290 nan 0.000 0.441 34 H N 1.973 120.849 119.070 -0.325 0.000 2.679 34 H HA 0.566 5.124 4.556 0.003 0.000 0.367 34 H C -1.695 173.447 175.328 -0.310 0.000 1.162 34 H CA -0.880 55.082 56.048 -0.144 0.000 1.181 34 H CB 1.573 31.332 29.762 -0.005 0.000 1.693 34 H HN 0.681 nan 8.280 nan 0.000 0.538 35 W N 1.289 122.635 121.300 0.076 0.000 2.785 35 W HA 0.390 5.052 4.660 0.002 0.000 0.333 35 W C -1.349 175.121 176.519 -0.081 0.000 1.062 35 W CA -0.630 56.786 57.345 0.117 0.000 1.233 35 W CB 1.228 30.769 29.460 0.134 0.000 1.413 35 W HN 0.450 nan 8.180 nan 0.000 0.489 36 Y N 1.559 122.127 120.300 0.446 0.000 2.409 36 Y HA 0.341 4.892 4.550 0.002 0.000 0.343 36 Y C 0.095 176.129 175.900 0.223 0.000 0.973 36 Y CA -1.152 57.115 58.100 0.278 0.000 1.064 36 Y CB 2.172 40.789 38.460 0.262 0.000 1.207 36 Y HN 0.306 nan 8.280 nan 0.000 0.452 37 Q N 3.328 123.219 119.800 0.151 0.000 2.256 37 Q HA 0.398 4.740 4.340 0.002 0.000 0.257 37 Q C -1.388 174.569 176.000 -0.072 0.000 0.936 37 Q CA -0.817 54.882 55.803 -0.172 0.000 0.903 37 Q CB 1.686 30.266 28.738 -0.264 0.000 1.263 37 Q HN 0.786 nan 8.270 nan 0.000 0.440 38 Q N 3.384 123.092 119.800 -0.154 0.000 2.304 38 Q HA 0.341 4.682 4.340 0.002 0.000 0.270 38 Q C -1.296 174.635 176.000 -0.116 0.000 1.035 38 Q CA -0.827 54.945 55.803 -0.052 0.000 0.781 38 Q CB 1.403 30.188 28.738 0.078 0.000 1.261 38 Q HN 0.449 nan 8.270 nan 0.000 0.444 39 K N 3.207 123.573 120.400 -0.057 0.000 2.090 39 K HA 0.466 4.787 4.320 0.002 0.000 0.250 39 K C -2.486 174.129 176.600 0.025 0.000 1.004 39 K CA -1.953 54.325 56.287 -0.014 0.000 0.919 39 K CB 0.633 33.156 32.500 0.038 0.000 1.045 39 K HN 0.513 nan 8.250 nan 0.000 0.471 40 P HA 0.020 nan 4.420 nan 0.000 0.267 40 P C 0.437 177.777 177.300 0.065 0.000 1.205 40 P CA 0.525 63.686 63.100 0.101 0.000 0.765 40 P CB 0.265 32.077 31.700 0.186 0.000 0.828 41 G N 1.787 110.612 108.800 0.043 0.000 2.180 41 G HA2 -0.299 3.662 3.960 0.002 0.000 0.263 41 G HA3 -0.299 3.662 3.960 0.002 0.000 0.263 41 G C 0.171 175.078 174.900 0.013 0.000 0.989 41 G CA 0.305 45.420 45.100 0.025 0.000 0.692 41 G HN 0.548 nan 8.290 nan 0.000 0.526 42 K N -0.289 120.117 120.400 0.011 0.000 2.238 42 K HA 0.760 5.081 4.320 0.002 0.000 0.239 42 K C 0.454 177.045 176.600 -0.015 0.000 0.987 42 K CA -0.284 56.004 56.287 0.002 0.000 0.857 42 K CB 1.696 34.202 32.500 0.010 0.000 1.154 42 K HN 0.373 nan 8.250 nan 0.000 0.439 43 A N 2.148 124.957 122.820 -0.019 0.000 2.340 43 A HA 0.402 4.724 4.320 0.002 0.000 0.268 43 A C -2.318 175.255 177.584 -0.018 0.000 1.100 43 A CA -1.258 50.759 52.037 -0.034 0.000 0.803 43 A CB -0.306 18.675 19.000 -0.032 0.000 1.043 43 A HN 0.365 nan 8.150 nan 0.000 0.488 44 P HA 0.176 nan 4.420 nan 0.000 0.268 44 P C -0.530 176.844 177.300 0.124 0.000 1.204 44 P CA 0.092 63.218 63.100 0.043 0.000 0.768 44 P CB 0.459 32.135 31.700 -0.040 0.000 0.842 45 K N 2.765 123.249 120.400 0.139 0.000 2.207 45 K HA 0.402 4.724 4.320 0.002 0.000 0.255 45 K C -0.841 175.807 176.600 0.080 0.000 0.941 45 K CA -1.027 55.314 56.287 0.091 0.000 0.825 45 K CB 0.836 33.339 32.500 0.005 0.000 1.119 45 K HN 0.239 nan 8.250 nan 0.000 0.430 46 L N 5.693 126.886 121.223 -0.050 0.000 2.361 46 L HA 0.107 4.449 4.340 0.002 0.000 0.278 46 L C 0.356 177.110 176.870 -0.192 0.000 1.113 46 L CA 0.441 55.092 54.840 -0.315 0.000 0.849 46 L CB 0.407 42.278 42.059 -0.315 0.000 1.155 46 L HN 0.840 nan 8.230 nan 0.000 0.452 47 L N 4.770 125.887 121.223 -0.176 0.000 2.276 47 L HA 0.255 4.596 4.340 0.002 0.000 0.194 47 L C 0.136 176.975 176.870 -0.051 0.000 1.099 47 L CA 0.293 55.045 54.840 -0.146 0.000 0.800 47 L CB 0.270 42.242 42.059 -0.145 0.000 0.994 47 L HN 0.450 nan 8.230 nan 0.000 0.475 48 I N -0.332 120.268 120.570 0.051 0.000 2.509 48 I HA 0.253 4.424 4.170 0.002 0.000 0.293 48 I C -0.836 175.343 176.117 0.104 0.000 1.020 48 I CA -0.541 60.816 61.300 0.095 0.000 1.088 48 I CB 1.484 39.594 38.000 0.184 0.000 1.267 48 I HN 0.078 nan 8.210 nan 0.000 0.430 49 Y N 1.587 121.815 120.300 -0.121 0.000 2.602 49 Y HA 0.547 5.099 4.550 0.002 0.000 0.342 49 Y C -0.078 175.674 175.900 -0.246 0.000 1.029 49 Y CA -1.205 56.688 58.100 -0.346 0.000 1.080 49 Y CB 0.828 39.027 38.460 -0.435 0.000 1.284 49 Y HN 0.554 nan 8.280 nan 0.000 0.485 50 D N 0.880 121.072 120.400 -0.347 0.000 2.751 50 D HA -0.217 4.424 4.640 0.002 0.000 0.233 50 D C 0.662 177.047 176.300 0.141 0.000 1.149 50 D CA 1.814 55.772 54.000 -0.071 0.000 0.682 50 D CB -1.525 39.178 40.800 -0.161 0.000 1.068 50 D HN 0.962 nan 8.370 nan 0.000 0.429 51 T N -3.750 110.917 114.554 0.189 0.000 12.066 51 T HA -0.301 4.050 4.350 0.002 0.000 0.400 51 T C 1.048 175.872 174.700 0.207 0.000 1.585 51 T CA 2.486 64.752 62.100 0.276 0.000 2.577 51 T CB -1.407 67.670 68.868 0.349 0.000 2.675 51 T HN 0.671 nan 8.240 nan 0.000 0.761 52 S N -0.859 114.874 115.700 0.054 0.000 2.820 52 S HA 0.337 4.808 4.470 0.002 0.000 0.265 52 S C -0.106 174.418 174.600 -0.126 0.000 1.043 52 S CA -0.682 57.520 58.200 0.003 0.000 1.245 52 S CB 0.703 63.922 63.200 0.031 0.000 1.187 52 S HN 0.332 nan 8.310 nan 0.000 0.673 53 K N 1.967 122.166 120.400 -0.335 0.000 2.276 53 K HA 0.395 4.717 4.320 0.002 0.000 0.283 53 K C -0.627 175.681 176.600 -0.488 0.000 1.044 53 K CA -0.265 55.675 56.287 -0.578 0.000 0.944 53 K CB 1.334 33.086 32.500 -1.247 0.000 1.012 53 K HN 0.352 nan 8.250 nan 0.000 0.472 54 L N 2.942 124.047 121.223 -0.197 0.000 2.315 54 L HA 0.142 4.484 4.340 0.002 0.000 0.283 54 L C 0.736 177.698 176.870 0.152 0.000 1.089 54 L CA -0.403 54.426 54.840 -0.018 0.000 0.833 54 L CB 1.010 43.081 42.059 0.019 0.000 1.170 54 L HN 0.683 nan 8.230 nan 0.000 0.442 55 A N 3.205 126.150 122.820 0.209 0.000 2.429 55 A HA 0.254 4.575 4.320 0.002 0.000 0.242 55 A C 0.591 178.218 177.584 0.073 0.000 1.088 55 A CA -0.212 51.941 52.037 0.193 0.000 0.784 55 A CB 0.223 19.253 19.000 0.051 0.000 1.038 55 A HN 0.777 nan 8.150 nan 0.000 0.501 56 S N 0.325 116.038 115.700 0.023 0.000 2.549 56 S HA 0.450 4.922 4.470 0.002 0.000 0.283 56 S C 1.049 175.647 174.600 -0.004 0.000 1.320 56 S CA 0.207 58.412 58.200 0.008 0.000 1.058 56 S CB 0.536 63.727 63.200 -0.015 0.000 0.882 56 S HN 2.573 nan 8.310 nan 0.000 0.498 57 G N 1.125 109.929 108.800 0.006 0.000 2.143 57 G HA2 -0.194 3.768 3.960 0.002 0.000 0.248 57 G HA3 -0.194 3.768 3.960 0.002 0.000 0.248 57 G C -0.118 174.786 174.900 0.007 0.000 0.991 57 G CA 0.001 45.104 45.100 0.006 0.000 0.689 57 G HN 1.242 nan 8.290 nan 0.000 0.522 58 V N 1.455 121.376 119.914 0.012 0.000 2.384 58 V HA 0.461 4.582 4.120 0.002 0.000 0.287 58 V C -1.628 174.523 176.094 0.094 0.000 1.020 58 V CA -1.729 60.575 62.300 0.007 0.000 0.850 58 V CB 1.741 33.523 31.823 -0.069 0.000 0.987 58 V HN 0.141 nan 8.190 nan 0.000 0.436 59 P HA 0.044 nan 4.420 nan 0.000 0.264 59 P C 0.939 178.367 177.300 0.215 0.000 1.183 59 P CA 0.161 63.378 63.100 0.195 0.000 0.763 59 P CB 0.492 32.339 31.700 0.244 0.000 0.807 60 S N 3.020 118.787 115.700 0.112 0.000 2.528 60 S HA -0.199 4.272 4.470 0.002 0.000 0.244 60 S C 1.739 176.370 174.600 0.052 0.000 0.982 60 S CA 0.443 58.690 58.200 0.079 0.000 0.953 60 S CB -0.621 62.601 63.200 0.038 0.000 0.754 60 S HN 0.493 nan 8.310 nan 0.000 0.529 61 R N 0.579 121.100 120.500 0.034 0.000 2.117 61 R HA -0.077 4.264 4.340 0.002 0.000 0.243 61 R C -0.327 175.842 176.300 -0.220 0.000 1.143 61 R CA 0.958 56.987 56.100 -0.119 0.000 0.968 61 R CB -0.241 29.941 30.300 -0.197 0.000 0.863 61 R HN 0.439 nan 8.270 nan 0.000 0.444 62 F N 0.251 120.177 119.950 -0.040 0.000 2.371 62 F HA 0.230 4.758 4.527 0.002 0.000 0.329 62 F C 0.590 176.347 175.800 -0.072 0.000 1.107 62 F CA 0.045 58.005 58.000 -0.065 0.000 1.137 62 F CB 1.622 40.597 39.000 -0.041 0.000 1.214 62 F HN 0.033 nan 8.300 nan 0.000 0.536 63 S N 0.396 116.142 115.700 0.077 0.000 2.565 63 S HA 0.869 5.340 4.470 0.002 0.000 0.269 63 S C -0.916 173.664 174.600 -0.034 0.000 1.153 63 S CA -0.645 57.562 58.200 0.012 0.000 0.835 63 S CB 1.549 64.738 63.200 -0.019 0.000 1.122 63 S HN 1.040 nan 8.310 nan 0.000 0.462 64 G N -0.268 108.528 108.800 -0.007 0.000 2.574 64 G HA2 0.780 4.741 3.960 0.002 0.000 0.299 64 G HA3 0.780 4.741 3.960 0.002 0.000 0.299 64 G C -1.107 173.840 174.900 0.079 0.000 1.298 64 G CA -0.527 44.590 45.100 0.028 0.000 0.952 64 G HN 1.429 nan 8.290 nan 0.000 0.477 65 S N -0.951 114.839 115.700 0.149 0.000 2.558 65 S HA 0.844 5.316 4.470 0.002 0.000 0.277 65 S C -0.341 174.372 174.600 0.189 0.000 1.143 65 S CA 0.688 58.968 58.200 0.133 0.000 0.865 65 S CB 1.224 64.453 63.200 0.048 0.000 1.102 65 S HN 2.623 nan 8.310 nan 0.000 0.454 66 G N 1.420 110.272 108.800 0.087 0.000 2.359 66 G HA2 0.507 4.468 3.960 0.002 0.000 0.314 66 G HA3 0.507 4.468 3.960 0.002 0.000 0.314 66 G C -0.801 173.865 174.900 -0.389 0.000 1.364 66 G CA 0.344 45.328 45.100 -0.193 0.000 0.978 66 G HN 2.153 nan 8.290 nan 0.000 0.615 67 S N -1.592 113.588 115.700 -0.866 0.000 2.615 67 S HA 0.905 5.376 4.470 0.002 0.000 0.268 67 S C 1.074 175.331 174.600 -0.572 0.000 1.146 67 S CA 0.717 58.578 58.200 -0.564 0.000 0.818 67 S CB 1.161 64.240 63.200 -0.201 0.000 1.111 67 S HN 3.006 nan 8.310 nan 0.000 0.465 68 G N 1.599 110.286 108.800 -0.189 0.000 2.815 68 G HA2 -0.368 3.593 3.960 0.002 0.000 0.326 68 G HA3 -0.368 3.593 3.960 0.002 0.000 0.326 68 G C 0.940 175.845 174.900 0.009 0.000 1.191 68 G CA 1.848 46.900 45.100 -0.080 0.000 0.965 68 G HN 2.348 nan 8.290 nan 0.000 0.564 69 T N -1.968 112.547 114.554 -0.064 0.000 3.040 69 T HA 0.514 4.865 4.350 0.002 0.000 0.266 69 T C 0.193 174.916 174.700 0.038 0.000 1.005 69 T CA 1.030 63.171 62.100 0.067 0.000 0.906 69 T CB 0.800 69.691 68.868 0.038 0.000 1.082 69 T HN 0.462 nan 8.240 nan 0.000 0.531 70 E N 1.085 121.132 120.200 -0.255 0.000 2.191 70 E HA 0.607 4.958 4.350 0.002 0.000 0.263 70 E C -1.532 174.777 176.600 -0.486 0.000 0.881 70 E CA -0.545 55.741 56.400 -0.190 0.000 0.757 70 E CB 1.627 31.250 29.700 -0.129 0.000 1.147 70 E HN 0.411 nan 8.360 nan 0.000 0.414 71 F N 0.235 120.268 119.950 0.139 0.000 2.599 71 F HA 0.485 5.013 4.527 0.002 0.000 0.311 71 F C 0.459 176.435 175.800 0.292 0.000 1.076 71 F CA -0.867 57.267 58.000 0.223 0.000 0.937 71 F CB 2.292 41.467 39.000 0.291 0.000 1.282 71 F HN 0.155 nan 8.300 nan 0.000 0.460 72 T N 0.505 115.296 114.554 0.395 0.000 2.912 72 T HA 0.708 5.059 4.350 0.002 0.000 0.299 72 T C -1.677 172.976 174.700 -0.079 0.000 1.052 72 T CA -0.761 61.440 62.100 0.168 0.000 0.996 72 T CB 1.740 70.637 68.868 0.049 0.000 1.070 72 T HN 0.605 nan 8.240 nan 0.000 0.465 73 L N 2.053 122.973 121.223 -0.504 0.000 2.317 73 L HA 0.826 5.168 4.340 0.002 0.000 0.281 73 L C -0.569 176.060 176.870 -0.401 0.000 1.024 73 L CA 0.145 54.548 54.840 -0.727 0.000 0.810 73 L CB 1.945 43.132 42.059 -1.453 0.000 1.240 73 L HN 0.944 nan 8.230 nan 0.000 0.427 74 T N 6.346 120.737 114.554 -0.272 0.000 2.881 74 T HA 0.552 4.903 4.350 0.002 0.000 0.291 74 T C -0.379 174.177 174.700 -0.239 0.000 0.990 74 T CA -0.151 61.818 62.100 -0.218 0.000 0.976 74 T CB 0.736 69.515 68.868 -0.149 0.000 0.970 74 T HN 0.465 nan 8.240 nan 0.000 0.438 75 I N 3.526 123.909 120.570 -0.310 0.000 2.291 75 I HA 0.171 4.342 4.170 0.002 0.000 0.290 75 I C 1.816 177.750 176.117 -0.305 0.000 1.050 75 I CA -0.486 60.547 61.300 -0.446 0.000 1.245 75 I CB 1.266 38.947 38.000 -0.532 0.000 1.405 75 I HN 0.754 nan 8.210 nan 0.000 0.478 76 S N 4.480 120.021 115.700 -0.264 0.000 2.378 76 S HA -0.158 4.314 4.470 0.002 0.000 0.221 76 S C 0.986 175.493 174.600 -0.156 0.000 1.037 76 S CA 1.156 59.253 58.200 -0.172 0.000 1.069 76 S CB -0.361 62.759 63.200 -0.135 0.000 1.006 76 S HN 0.696 nan 8.310 nan 0.000 0.423 77 S N 1.867 117.467 115.700 -0.166 0.000 2.622 77 S HA 0.603 5.075 4.470 0.002 0.000 0.283 77 S C -0.630 173.884 174.600 -0.143 0.000 1.197 77 S CA -0.952 57.171 58.200 -0.128 0.000 1.146 77 S CB 0.755 63.901 63.200 -0.091 0.000 1.007 77 S HN 0.491 nan 8.310 nan 0.000 0.478 78 L N 3.244 124.386 121.223 -0.136 0.000 2.559 78 L HA 0.242 4.583 4.340 0.002 0.000 0.282 78 L C 0.035 176.863 176.870 -0.070 0.000 1.232 78 L CA 1.471 56.239 54.840 -0.120 0.000 0.885 78 L CB 0.126 42.133 42.059 -0.086 0.000 1.131 78 L HN 0.795 nan 8.230 nan 0.000 0.498 79 Q N 4.950 124.725 119.800 -0.042 0.000 2.484 79 Q HA 0.350 4.691 4.340 0.002 0.000 0.285 79 Q C -2.010 174.009 176.000 0.031 0.000 1.097 79 Q CA -1.702 54.095 55.803 -0.010 0.000 0.802 79 Q CB 1.746 30.479 28.738 -0.009 0.000 1.444 79 Q HN 0.364 nan 8.270 nan 0.000 0.429 80 P HA -0.224 nan 4.420 nan 0.000 0.216 80 P C 0.565 177.914 177.300 0.082 0.000 1.154 80 P CA 1.605 64.718 63.100 0.021 0.000 0.865 80 P CB 0.231 31.921 31.700 -0.016 0.000 0.789 81 D N -1.584 118.871 120.400 0.091 0.000 2.378 81 D HA -0.103 4.538 4.640 0.002 0.000 0.227 81 D C 0.745 177.165 176.300 0.198 0.000 1.012 81 D CA 0.642 54.720 54.000 0.129 0.000 0.905 81 D CB -0.595 40.268 40.800 0.106 0.000 0.895 81 D HN 0.044 nan 8.370 nan 0.000 0.532 82 D N -0.820 119.713 120.400 0.221 0.000 2.350 82 D HA -0.027 4.615 4.640 0.002 0.000 0.213 82 D C 0.269 176.765 176.300 0.325 0.000 1.031 82 D CA -0.177 54.011 54.000 0.312 0.000 0.861 82 D CB -0.412 40.539 40.800 0.251 0.000 0.926 82 D HN 0.258 nan 8.370 nan 0.000 0.520 83 F N 1.942 121.975 119.950 0.138 0.000 2.593 83 F HA 0.257 4.786 4.527 0.002 0.000 0.393 83 F C 0.195 176.055 175.800 0.100 0.000 1.037 83 F CA -0.160 57.913 58.000 0.120 0.000 1.195 83 F CB 0.127 39.160 39.000 0.055 0.000 1.034 83 F HN -0.018 nan 8.300 nan 0.000 0.552 84 A N 3.792 126.233 122.820 -0.632 0.000 2.456 84 A HA 0.575 4.897 4.320 0.002 0.000 0.294 84 A C -0.998 176.292 177.584 -0.490 0.000 1.057 84 A CA -0.776 50.887 52.037 -0.623 0.000 0.623 84 A CB 0.670 19.359 19.000 -0.518 0.000 1.338 84 A HN 0.553 nan 8.150 nan 0.000 0.464 85 T N 1.101 115.389 114.554 -0.444 0.000 2.779 85 T HA 0.635 4.987 4.350 0.002 0.000 0.280 85 T C -1.452 172.999 174.700 -0.415 0.000 0.987 85 T CA 0.217 62.130 62.100 -0.312 0.000 0.966 85 T CB 0.324 69.049 68.868 -0.238 0.000 0.933 85 T HN 0.359 nan 8.240 nan 0.000 0.442 86 Y N 1.935 122.112 120.300 -0.205 0.000 2.360 86 Y HA 0.570 5.121 4.550 0.002 0.000 0.337 86 Y C -0.452 175.405 175.900 -0.072 0.000 1.039 86 Y CA -1.008 57.098 58.100 0.009 0.000 1.109 86 Y CB 1.086 39.626 38.460 0.133 0.000 1.201 86 Y HN 0.582 nan 8.280 nan 0.000 0.458 87 Y N 1.315 121.921 120.300 0.510 0.000 2.425 87 Y HA 0.514 5.066 4.550 0.002 0.000 0.344 87 Y C 0.022 176.146 175.900 0.373 0.000 0.969 87 Y CA -1.440 56.916 58.100 0.427 0.000 1.052 87 Y CB 1.346 40.033 38.460 0.379 0.000 1.215 87 Y HN 0.748 nan 8.280 nan 0.000 0.451 88 c N 1.126 119.787 118.600 0.103 0.000 2.443 88 c HA 0.806 5.378 4.570 0.002 0.000 0.369 88 c C -0.616 173.410 174.090 -0.106 0.000 1.241 88 c CA -1.110 54.884 56.329 -0.560 0.000 2.413 88 c CB 0.277 42.100 42.510 -1.145 0.000 2.451 88 c HN 0.794 nan 8.230 nan 0.000 0.595 89 F N 2.298 121.987 119.950 -0.436 0.000 2.588 89 F HA 0.556 5.084 4.527 0.002 0.000 0.314 89 F C -0.821 174.601 175.800 -0.630 0.000 1.134 89 F CA -0.386 57.313 58.000 -0.502 0.000 0.961 89 F CB 1.548 40.331 39.000 -0.362 0.000 1.239 89 F HN 0.873 nan 8.300 nan 0.000 0.448 90 Q N 3.749 122.794 119.800 -1.258 0.000 2.309 90 Q HA 0.730 5.072 4.340 0.002 0.000 0.264 90 Q C -0.429 174.741 176.000 -1.384 0.000 1.008 90 Q CA -0.617 54.550 55.803 -1.060 0.000 0.853 90 Q CB 2.003 30.356 28.738 -0.642 0.000 1.314 90 Q HN 0.811 nan 8.270 nan 0.000 0.448 91 G N 0.838 109.059 108.800 -0.966 0.000 3.695 91 G HA2 0.097 4.058 3.960 0.002 0.000 0.277 91 G HA3 0.097 4.058 3.960 0.002 0.000 0.277 91 G C 0.284 174.986 174.900 -0.329 0.000 1.001 91 G CA -0.149 44.402 45.100 -0.916 0.000 0.837 91 G HN 0.570 nan 8.290 nan 0.000 0.492 92 S N -0.057 115.490 115.700 -0.254 0.000 2.453 92 S HA 0.286 4.758 4.470 0.002 0.000 0.231 92 S C 1.129 175.698 174.600 -0.052 0.000 1.005 92 S CA 0.696 58.843 58.200 -0.088 0.000 0.949 92 S CB 0.380 63.536 63.200 -0.073 0.000 0.774 92 S HN 0.659 nan 8.310 nan 0.000 0.510 93 G N -0.485 108.262 108.800 -0.089 0.000 2.718 93 G HA2 0.580 4.542 3.960 0.002 0.000 0.295 93 G HA3 0.580 4.542 3.960 0.002 0.000 0.295 93 G C -1.790 173.031 174.900 -0.132 0.000 1.421 93 G CA -0.754 44.310 45.100 -0.060 0.000 0.902 93 G HN 0.110 nan 8.290 nan 0.000 0.501 94 Y N 0.919 121.192 120.300 -0.046 0.000 2.310 94 Y HA 0.493 5.044 4.550 0.002 0.000 0.326 94 Y C -1.380 174.458 175.900 -0.103 0.000 1.151 94 Y CA -1.157 56.848 58.100 -0.158 0.000 1.195 94 Y CB 1.135 39.462 38.460 -0.223 0.000 1.210 94 Y HN 0.335 nan 8.280 nan 0.000 0.483 95 P HA 0.154 nan 4.420 nan 0.000 0.276 95 P C -1.016 176.247 177.300 -0.061 0.000 1.252 95 P CA -0.501 62.606 63.100 0.012 0.000 0.802 95 P CB 0.525 32.237 31.700 0.020 0.000 1.035 96 F N 0.406 120.258 119.950 -0.165 0.000 2.459 96 F HA 0.368 4.896 4.527 0.002 0.000 0.346 96 F C 1.310 176.899 175.800 -0.351 0.000 1.128 96 F CA -0.157 57.598 58.000 -0.409 0.000 1.268 96 F CB -0.239 38.581 39.000 -0.301 0.000 1.161 96 F HN 0.241 nan 8.300 nan 0.000 0.583 97 T N -0.321 113.981 114.554 -0.419 0.000 2.916 97 T HA 0.732 5.083 4.350 0.002 0.000 0.305 97 T C -0.996 173.434 174.700 -0.449 0.000 1.119 97 T CA -0.826 61.124 62.100 -0.250 0.000 1.008 97 T CB 1.446 70.229 68.868 -0.141 0.000 1.129 97 T HN 0.136 nan 8.240 nan 0.000 0.480 98 F N 0.358 120.276 119.950 -0.053 0.000 2.541 98 F HA 0.756 5.284 4.527 0.002 0.000 0.331 98 F C 1.266 177.091 175.800 0.041 0.000 1.057 98 F CA -0.585 57.430 58.000 0.025 0.000 0.975 98 F CB 1.323 40.340 39.000 0.029 0.000 1.246 98 F HN 1.001 nan 8.300 nan 0.000 0.484 99 G N -0.253 108.728 108.800 0.302 0.000 2.562 99 G HA2 0.390 4.352 3.960 0.002 0.000 0.275 99 G HA3 0.390 4.352 3.960 0.002 0.000 0.275 99 G C 0.979 176.074 174.900 0.325 0.000 1.196 99 G CA -0.258 44.980 45.100 0.231 0.000 0.908 99 G HN 0.920 nan 8.290 nan 0.000 0.524 100 G N -0.793 108.137 108.800 0.217 0.000 2.475 100 G HA2 0.379 4.340 3.960 0.002 0.000 0.220 100 G HA3 0.379 4.340 3.960 0.002 0.000 0.220 100 G C 1.056 176.086 174.900 0.216 0.000 1.125 100 G CA 1.171 46.391 45.100 0.201 0.000 0.755 100 G HN 2.090 nan 8.290 nan 0.000 0.565 101 G N -2.832 106.045 108.800 0.128 0.000 2.617 101 G HA2 0.269 4.231 3.960 0.002 0.000 0.686 101 G HA3 0.269 4.231 3.960 0.002 0.000 0.686 101 G C -0.694 174.153 174.900 -0.087 0.000 1.214 101 G CA -0.311 44.663 45.100 -0.209 0.000 0.796 101 G HN 0.652 nan 8.290 nan 0.000 0.654 102 T N 1.411 115.904 114.554 -0.102 0.000 2.841 102 T HA 0.553 4.904 4.350 0.002 0.000 0.285 102 T C -0.001 174.713 174.700 0.024 0.000 0.991 102 T CA -0.582 61.530 62.100 0.019 0.000 0.966 102 T CB 1.698 70.622 68.868 0.093 0.000 0.962 102 T HN 0.643 nan 8.240 nan 0.000 0.438 103 K N 2.956 123.369 120.400 0.022 0.000 2.253 103 K HA 0.561 4.883 4.320 0.002 0.000 0.277 103 K C -0.844 175.796 176.600 0.066 0.000 1.053 103 K CA -0.504 55.791 56.287 0.015 0.000 0.892 103 K CB 0.671 33.184 32.500 0.021 0.000 1.102 103 K HN 0.326 nan 8.250 nan 0.000 0.469 104 V N 4.574 124.536 119.914 0.080 0.000 2.350 104 V HA 0.214 4.336 4.120 0.002 0.000 0.276 104 V C 0.010 176.225 176.094 0.202 0.000 1.028 104 V CA -0.572 61.806 62.300 0.130 0.000 0.860 104 V CB 1.137 33.073 31.823 0.188 0.000 0.990 104 V HN 0.773 nan 8.190 nan 0.000 0.453 105 E N 4.889 125.242 120.200 0.255 0.000 2.202 105 E HA 0.466 4.817 4.350 0.002 0.000 0.272 105 E C -1.320 175.436 176.600 0.259 0.000 0.951 105 E CA -0.841 55.783 56.400 0.374 0.000 0.813 105 E CB 1.695 31.616 29.700 0.369 0.000 1.151 105 E HN 0.472 nan 8.360 nan 0.000 0.398 106 I N 3.923 124.627 120.570 0.224 0.000 2.307 106 I HA 0.216 4.387 4.170 0.002 0.000 0.289 106 I C 0.229 176.360 176.117 0.023 0.000 1.021 106 I CA -0.519 60.835 61.300 0.091 0.000 1.224 106 I CB 0.882 38.896 38.000 0.024 0.000 1.376 106 I HN 0.418 nan 8.210 nan 0.000 0.470 107 K N 7.367 127.794 120.400 0.046 0.000 2.412 107 K HA 0.170 4.492 4.320 0.002 0.000 0.284 107 K C 0.306 176.792 176.600 -0.191 0.000 1.046 107 K CA -0.015 56.282 56.287 0.016 0.000 0.999 107 K CB 0.790 33.338 32.500 0.080 0.000 0.941 107 K HN 0.661 nan 8.250 nan 0.000 0.474 108 R N 0.033 120.220 120.500 -0.521 0.000 3.018 108 R HA 0.373 4.714 4.340 0.002 0.000 0.243 108 R C -0.471 175.667 176.300 -0.270 0.000 1.315 108 R CA -0.976 54.872 56.100 -0.420 0.000 1.039 108 R CB 0.260 30.257 30.300 -0.506 0.000 1.315 108 R HN 0.458 nan 8.270 nan 0.000 0.492 109 T N -0.942 113.531 114.554 -0.135 0.000 2.918 109 T HA 0.228 4.580 4.350 0.002 0.000 0.302 109 T C 0.674 175.425 174.700 0.085 0.000 1.045 109 T CA -0.818 61.279 62.100 -0.004 0.000 1.114 109 T CB 0.856 69.724 68.868 0.000 0.000 0.965 109 T HN 0.317 nan 8.240 nan 0.000 0.540 110 V N 1.989 122.011 119.914 0.180 0.000 2.814 110 V HA 0.404 4.526 4.120 0.002 0.000 0.307 110 V C 0.791 177.020 176.094 0.225 0.000 1.089 110 V CA 0.513 62.978 62.300 0.274 0.000 1.212 110 V CB -0.191 31.755 31.823 0.204 0.000 0.912 110 V HN 1.309 nan 8.190 nan 0.000 0.497 111 A N 4.015 127.017 122.820 0.304 0.000 2.459 111 A HA 0.822 5.143 4.320 0.002 0.000 0.296 111 A C -0.264 177.436 177.584 0.193 0.000 1.039 111 A CA -0.124 52.035 52.037 0.203 0.000 0.698 111 A CB 1.449 20.541 19.000 0.153 0.000 1.261 111 A HN 1.409 nan 8.150 nan 0.000 0.405 112 A N 3.192 126.076 122.820 0.107 0.000 2.354 112 A HA 0.764 5.085 4.320 0.002 0.000 0.269 112 A C -2.578 174.985 177.584 -0.036 0.000 1.109 112 A CA -1.446 50.598 52.037 0.013 0.000 0.800 112 A CB -0.304 18.716 19.000 0.034 0.000 1.045 112 A HN 0.521 nan 8.150 nan 0.000 0.489 113 P HA 0.197 nan 4.420 nan 0.000 0.271 113 P C -0.496 176.757 177.300 -0.078 0.000 1.216 113 P CA 0.059 63.117 63.100 -0.071 0.000 0.771 113 P CB 0.815 32.331 31.700 -0.307 0.000 0.864 114 S N 1.710 117.393 115.700 -0.028 0.000 2.474 114 S HA 0.249 4.721 4.470 0.002 0.000 0.276 114 S C 0.133 174.539 174.600 -0.324 0.000 1.227 114 S CA -0.503 57.586 58.200 -0.185 0.000 1.050 114 S CB 0.054 63.214 63.200 -0.067 0.000 0.939 114 S HN 0.147 nan 8.310 nan 0.000 0.490 115 V N 5.215 124.838 119.914 -0.484 0.000 2.394 115 V HA 0.541 4.662 4.120 0.002 0.000 0.282 115 V C -0.586 175.152 176.094 -0.594 0.000 1.031 115 V CA -0.536 61.541 62.300 -0.371 0.000 0.881 115 V CB 0.318 31.999 31.823 -0.236 0.000 0.982 115 V HN 0.715 nan 8.190 nan 0.000 0.451 116 F N 4.224 124.169 119.950 -0.007 0.000 2.579 116 F HA 0.713 5.242 4.527 0.002 0.000 0.324 116 F C -0.112 175.647 175.800 -0.068 0.000 1.058 116 F CA -0.820 57.132 58.000 -0.081 0.000 0.944 116 F CB 2.023 40.963 39.000 -0.101 0.000 1.245 116 F HN 0.307 nan 8.300 nan 0.000 0.477 117 I N 1.529 122.099 120.570 -0.001 0.000 2.647 117 I HA 0.522 4.693 4.170 0.002 0.000 0.295 117 I C -1.837 174.181 176.117 -0.165 0.000 1.078 117 I CA -0.715 60.639 61.300 0.090 0.000 1.048 117 I CB 1.719 39.858 38.000 0.232 0.000 1.239 117 I HN 0.440 nan 8.210 nan 0.000 0.421 118 F N 7.865 127.918 119.950 0.172 0.000 2.460 118 F HA 0.510 5.038 4.527 0.002 0.000 0.341 118 F C -2.150 173.607 175.800 -0.072 0.000 1.130 118 F CA -2.058 55.954 58.000 0.020 0.000 0.962 118 F CB 1.437 40.451 39.000 0.025 0.000 1.171 118 F HN 0.216 nan 8.300 nan 0.000 0.436 119 P HA 0.137 nan 4.420 nan 0.000 0.272 119 P C -2.568 174.632 177.300 -0.165 0.000 1.230 119 P CA -1.317 61.514 63.100 -0.448 0.000 0.788 119 P CB 0.061 31.220 31.700 -0.902 0.000 0.949 120 P HA -0.028 nan 4.420 nan 0.000 0.267 120 P C 0.308 177.530 177.300 -0.130 0.000 1.200 120 P CA 0.324 63.299 63.100 -0.209 0.000 0.772 120 P CB 0.182 31.631 31.700 -0.417 0.000 0.855 121 S N 1.106 116.749 115.700 -0.095 0.000 2.600 121 S HA 0.076 4.548 4.470 0.002 0.000 0.265 121 S C 0.832 175.402 174.600 -0.051 0.000 1.325 121 S CA -0.325 57.839 58.200 -0.060 0.000 1.002 121 S CB 0.403 63.572 63.200 -0.053 0.000 0.921 121 S HN 0.347 nan 8.310 nan 0.000 0.554 122 D N 0.775 121.158 120.400 -0.027 0.000 2.224 122 D HA -0.033 4.609 4.640 0.002 0.000 0.205 122 D C 1.746 178.036 176.300 -0.017 0.000 0.965 122 D CA 1.081 55.073 54.000 -0.012 0.000 0.852 122 D CB -0.174 40.626 40.800 -0.001 0.000 0.947 122 D HN 0.760 nan 8.370 nan 0.000 0.494 123 E N 0.404 120.590 120.200 -0.024 0.000 2.106 123 E HA -0.170 4.182 4.350 0.002 0.000 0.192 123 E C 1.977 178.559 176.600 -0.031 0.000 0.984 123 E CA 0.528 56.913 56.400 -0.024 0.000 0.806 123 E CB 0.019 29.703 29.700 -0.027 0.000 0.750 123 E HN 0.324 nan 8.360 nan 0.000 0.458 124 Q N 0.800 120.572 119.800 -0.046 0.000 2.096 124 Q HA -0.090 4.251 4.340 0.002 0.000 0.197 124 Q C 2.213 178.181 176.000 -0.053 0.000 0.964 124 Q CA 0.601 56.370 55.803 -0.057 0.000 0.838 124 Q CB 0.085 28.773 28.738 -0.082 0.000 0.906 124 Q HN 0.279 nan 8.270 nan 0.000 0.444 125 L N 0.650 121.842 121.223 -0.052 0.000 2.353 125 L HA -0.173 4.168 4.340 0.002 0.000 0.220 125 L C 2.125 178.993 176.870 -0.004 0.000 1.133 125 L CA 1.042 55.865 54.840 -0.029 0.000 0.798 125 L CB -0.121 41.937 42.059 -0.001 0.000 0.922 125 L HN 0.167 nan 8.230 nan 0.000 0.445 126 K N -0.661 119.734 120.400 -0.009 0.000 2.243 126 K HA -0.043 4.278 4.320 0.002 0.000 0.201 126 K C 2.229 178.826 176.600 -0.005 0.000 1.051 126 K CA 1.203 57.489 56.287 -0.002 0.000 0.970 126 K CB 0.090 32.588 32.500 -0.003 0.000 0.755 126 K HN 0.305 nan 8.250 nan 0.000 0.465 127 S N -0.468 115.224 115.700 -0.014 0.000 2.489 127 S HA 0.046 4.517 4.470 0.002 0.000 0.228 127 S C 1.379 175.973 174.600 -0.011 0.000 0.995 127 S CA 0.666 58.857 58.200 -0.014 0.000 0.934 127 S CB 0.232 63.419 63.200 -0.022 0.000 0.771 127 S HN 0.390 nan 8.310 nan 0.000 0.522 128 G N -0.431 108.363 108.800 -0.010 0.000 2.154 128 G HA2 -0.110 3.851 3.960 0.002 0.000 0.186 128 G HA3 -0.110 3.851 3.960 0.002 0.000 0.186 128 G C 0.023 174.918 174.900 -0.009 0.000 1.000 128 G CA -0.039 45.060 45.100 -0.001 0.000 0.664 128 G HN 0.675 nan 8.290 nan 0.000 0.513 129 T N -0.034 114.501 114.554 -0.032 0.000 2.900 129 T HA 0.785 5.136 4.350 0.002 0.000 0.295 129 T C -0.376 174.257 174.700 -0.112 0.000 1.044 129 T CA 0.312 62.380 62.100 -0.054 0.000 0.995 129 T CB 2.060 70.897 68.868 -0.053 0.000 1.072 129 T HN 1.498 nan 8.240 nan 0.000 0.473 130 A N 1.758 124.478 122.820 -0.166 0.000 2.340 130 A HA 0.713 5.034 4.320 0.002 0.000 0.297 130 A C -0.300 177.099 177.584 -0.308 0.000 1.195 130 A CA -0.641 51.190 52.037 -0.344 0.000 0.769 130 A CB 0.880 19.488 19.000 -0.653 0.000 1.163 130 A HN 0.619 nan 8.150 nan 0.000 0.472 131 S N 1.465 117.007 115.700 -0.263 0.000 2.474 131 S HA 0.489 4.960 4.470 0.002 0.000 0.321 131 S C -0.164 174.327 174.600 -0.182 0.000 1.080 131 S CA -0.440 57.641 58.200 -0.199 0.000 1.106 131 S CB 1.131 64.255 63.200 -0.126 0.000 0.984 131 S HN 0.584 nan 8.310 nan 0.000 0.464 132 V N 4.220 124.018 119.914 -0.193 0.000 2.407 132 V HA 0.450 4.571 4.120 0.002 0.000 0.278 132 V C -0.067 176.107 176.094 0.134 0.000 1.037 132 V CA -0.646 61.636 62.300 -0.029 0.000 0.900 132 V CB 1.323 33.114 31.823 -0.054 0.000 0.983 132 V HN 0.606 nan 8.190 nan 0.000 0.459 133 V N 4.106 124.223 119.914 0.339 0.000 2.417 133 V HA 0.368 4.489 4.120 0.002 0.000 0.291 133 V C -0.118 176.339 176.094 0.606 0.000 1.024 133 V CA -0.455 62.098 62.300 0.421 0.000 0.861 133 V CB 1.732 33.691 31.823 0.227 0.000 0.985 133 V HN 1.025 nan 8.190 nan 0.000 0.436 134 c N 6.945 125.889 118.600 0.573 0.000 2.329 134 c HA 0.803 5.375 4.570 0.002 0.000 0.329 134 c C -0.500 173.772 174.090 0.304 0.000 1.275 134 c CA -0.560 55.978 56.329 0.349 0.000 1.726 134 c CB 0.508 43.032 42.510 0.024 0.000 2.291 134 c HN 0.815 nan 8.230 nan 0.000 0.514 135 L N 7.390 128.813 121.223 0.334 0.000 2.333 135 L HA 0.690 5.032 4.340 0.002 0.000 0.280 135 L C -1.104 175.939 176.870 0.289 0.000 1.004 135 L CA -0.188 54.860 54.840 0.347 0.000 0.820 135 L CB 1.345 43.696 42.059 0.487 0.000 1.247 135 L HN 0.616 nan 8.230 nan 0.000 0.416 136 L N 4.524 125.894 121.223 0.244 0.000 2.298 136 L HA 0.520 4.862 4.340 0.002 0.000 0.284 136 L C -0.545 176.564 176.870 0.398 0.000 1.013 136 L CA -0.595 54.373 54.840 0.213 0.000 0.824 136 L CB 1.315 43.376 42.059 0.004 0.000 1.221 136 L HN 0.635 nan 8.230 nan 0.000 0.418 137 N N 3.489 122.403 118.700 0.357 0.000 2.400 137 N HA 0.279 5.020 4.740 0.002 0.000 0.288 137 N C -0.394 175.273 175.510 0.261 0.000 1.024 137 N CA -0.220 53.021 53.050 0.319 0.000 0.894 137 N CB 0.763 39.469 38.487 0.366 0.000 1.173 137 N HN 0.460 nan 8.380 nan 0.000 0.487 138 N N 1.873 120.648 118.700 0.125 0.000 2.641 138 N HA -0.219 4.522 4.740 0.002 0.000 0.267 138 N C -1.326 174.235 175.510 0.085 0.000 1.087 138 N CA 0.986 54.052 53.050 0.026 0.000 0.731 138 N CB -1.508 37.005 38.487 0.044 0.000 0.886 138 N HN 0.504 nan 8.380 nan 0.000 0.547 139 F N -1.261 118.707 119.950 0.030 0.000 2.654 139 F HA 0.875 5.403 4.527 0.002 0.000 0.334 139 F C -0.504 175.429 175.800 0.222 0.000 1.078 139 F CA -1.337 56.657 58.000 -0.011 0.000 0.986 139 F CB 1.407 40.218 39.000 -0.314 0.000 1.362 139 F HN 0.044 nan 8.300 nan 0.000 0.498 140 Y N 0.971 121.511 120.300 0.401 0.000 2.521 140 Y HA 0.440 4.992 4.550 0.003 0.000 0.326 140 Y C -2.988 173.229 175.900 0.529 0.000 1.176 140 Y CA -1.971 56.389 58.100 0.434 0.000 1.079 140 Y CB 2.042 40.609 38.460 0.178 0.000 1.341 140 Y HN 0.536 nan 8.280 nan 0.000 0.456 141 P HA 0.145 nan 4.420 nan 0.000 0.282 141 P C 0.031 177.298 177.300 -0.054 0.000 1.286 141 P CA 0.072 62.694 63.100 -0.796 0.000 0.777 141 P CB 0.937 32.333 31.700 -0.507 0.000 1.184 142 R N -0.366 119.995 120.500 -0.231 0.000 2.148 142 R HA -0.048 4.293 4.340 0.002 0.000 0.223 142 R C 0.568 176.913 176.300 0.076 0.000 1.088 142 R CA 0.740 56.718 56.100 -0.202 0.000 0.985 142 R CB -0.188 29.642 30.300 -0.783 0.000 0.880 142 R HN 0.487 nan 8.270 nan 0.000 0.451 143 E N 0.137 120.330 120.200 -0.012 0.000 2.415 143 E HA 0.198 4.549 4.350 0.002 0.000 0.263 143 E C -1.128 175.490 176.600 0.030 0.000 0.995 143 E CA 0.417 56.804 56.400 -0.023 0.000 0.915 143 E CB 1.169 30.812 29.700 -0.096 0.000 0.951 143 E HN 0.381 nan 8.360 nan 0.000 0.449 144 A N 3.874 126.696 122.820 0.003 0.000 2.547 144 A HA 0.302 4.623 4.320 0.002 0.000 0.298 144 A C -1.210 176.337 177.584 -0.061 0.000 1.062 144 A CA -0.792 51.216 52.037 -0.047 0.000 0.748 144 A CB 1.310 20.193 19.000 -0.194 0.000 1.288 144 A HN 0.441 nan 8.150 nan 0.000 0.396 145 K N 1.978 122.334 120.400 -0.074 0.000 2.235 145 K HA 0.612 4.933 4.320 0.002 0.000 0.266 145 K C -1.420 175.125 176.600 -0.091 0.000 0.980 145 K CA -0.380 55.869 56.287 -0.063 0.000 0.849 145 K CB 1.627 34.094 32.500 -0.055 0.000 1.098 145 K HN 0.980 nan 8.250 nan 0.000 0.445 146 V N 5.141 125.004 119.914 -0.086 0.000 2.443 146 V HA 0.360 4.481 4.120 0.002 0.000 0.293 146 V C -1.362 174.650 176.094 -0.137 0.000 1.021 146 V CA -0.471 61.740 62.300 -0.147 0.000 0.848 146 V CB 1.628 33.346 31.823 -0.175 0.000 0.998 146 V HN 0.857 nan 8.190 nan 0.000 0.424 147 Q N 5.301 125.002 119.800 -0.165 0.000 2.282 147 Q HA 0.462 4.803 4.340 0.002 0.000 0.260 147 Q C -1.488 174.417 176.000 -0.157 0.000 0.964 147 Q CA -0.352 55.399 55.803 -0.087 0.000 0.880 147 Q CB 2.517 31.230 28.738 -0.042 0.000 1.286 147 Q HN 0.818 nan 8.270 nan 0.000 0.445 148 W N 2.029 123.332 121.300 0.005 0.000 2.376 148 W HA 0.363 5.024 4.660 0.002 0.000 0.322 148 W C -0.035 176.469 176.519 -0.026 0.000 1.160 148 W CA -0.312 57.039 57.345 0.009 0.000 1.218 148 W CB 1.056 30.537 29.460 0.035 0.000 1.205 148 W HN 0.217 nan 8.180 nan 0.000 0.559 149 K N 2.551 123.086 120.400 0.226 0.000 2.507 149 K HA 0.474 4.796 4.320 0.002 0.000 0.252 149 K C -1.467 175.120 176.600 -0.022 0.000 0.943 149 K CA -0.904 55.420 56.287 0.061 0.000 0.808 149 K CB 2.204 34.700 32.500 -0.007 0.000 1.142 149 K HN 0.127 nan 8.250 nan 0.000 0.426 150 V N 3.612 123.433 119.914 -0.156 0.000 2.313 150 V HA 0.104 4.225 4.120 0.002 0.000 0.278 150 V C -0.232 175.655 176.094 -0.345 0.000 1.017 150 V CA -0.563 61.481 62.300 -0.428 0.000 0.823 150 V CB 0.943 32.386 31.823 -0.632 0.000 1.010 150 V HN 0.865 nan 8.190 nan 0.000 0.443 151 D N 4.633 124.859 120.400 -0.290 0.000 2.723 151 D HA -0.188 4.454 4.640 0.002 0.000 0.236 151 D C 0.752 176.988 176.300 -0.105 0.000 1.138 151 D CA 1.035 54.940 54.000 -0.157 0.000 0.676 151 D CB -0.863 39.882 40.800 -0.091 0.000 1.069 151 D HN 0.859 nan 8.370 nan 0.000 0.430 152 N N -3.003 115.637 118.700 -0.099 0.000 2.800 152 N HA -0.213 4.528 4.740 0.002 0.000 0.250 152 N C -0.036 175.440 175.510 -0.056 0.000 1.078 152 N CA 1.338 54.350 53.050 -0.065 0.000 0.804 152 N CB -1.392 37.066 38.487 -0.048 0.000 1.135 152 N HN 0.630 nan 8.380 nan 0.000 0.565 153 A N 0.485 123.260 122.820 -0.076 0.000 2.256 153 A HA 0.597 4.919 4.320 0.002 0.000 0.317 153 A C 0.336 177.895 177.584 -0.041 0.000 1.318 153 A CA -0.611 51.391 52.037 -0.060 0.000 0.894 153 A CB 0.688 19.642 19.000 -0.078 0.000 1.165 153 A HN 0.257 nan 8.150 nan 0.000 0.525 154 L N 2.427 123.641 121.223 -0.014 0.000 2.525 154 L HA 0.112 4.454 4.340 0.002 0.000 0.278 154 L C 0.172 177.057 176.870 0.025 0.000 1.218 154 L CA 0.966 55.815 54.840 0.015 0.000 0.878 154 L CB 0.203 42.270 42.059 0.013 0.000 1.127 154 L HN 0.687 nan 8.230 nan 0.000 0.492 155 Q N 3.232 123.074 119.800 0.071 0.000 2.205 155 Q HA 0.579 4.921 4.340 0.002 0.000 0.249 155 Q C -0.766 175.277 176.000 0.072 0.000 0.948 155 Q CA -0.470 55.372 55.803 0.065 0.000 0.895 155 Q CB 1.746 30.541 28.738 0.094 0.000 1.249 155 Q HN 0.777 nan 8.270 nan 0.000 0.458 156 S N -1.210 114.517 115.700 0.045 0.000 2.533 156 S HA 0.548 5.019 4.470 0.002 0.000 0.271 156 S C 0.184 174.802 174.600 0.030 0.000 1.143 156 S CA -0.001 58.226 58.200 0.044 0.000 0.891 156 S CB 1.685 64.904 63.200 0.032 0.000 1.105 156 S HN 0.854 nan 8.310 nan 0.000 0.468 157 G N 2.428 111.248 108.800 0.033 0.000 2.175 157 G HA2 -0.279 3.683 3.960 0.002 0.000 0.265 157 G HA3 -0.279 3.683 3.960 0.002 0.000 0.265 157 G C 0.063 174.969 174.900 0.009 0.000 0.979 157 G CA 0.740 45.853 45.100 0.022 0.000 0.663 157 G HN 0.893 nan 8.290 nan 0.000 0.533 158 N N -0.362 118.338 118.700 -0.001 0.000 2.351 158 N HA 0.380 5.122 4.740 0.002 0.000 0.254 158 N C 0.121 175.588 175.510 -0.072 0.000 1.241 158 N CA 0.531 53.561 53.050 -0.034 0.000 0.883 158 N CB 0.240 38.701 38.487 -0.044 0.000 1.202 158 N HN 0.877 nan 8.380 nan 0.000 0.512 159 S N -1.208 114.478 115.700 -0.023 0.000 2.588 159 S HA 0.654 5.126 4.470 0.002 0.000 0.275 159 S C -1.031 173.603 174.600 0.056 0.000 1.130 159 S CA -0.753 57.442 58.200 -0.008 0.000 0.855 159 S CB 2.395 65.634 63.200 0.064 0.000 1.116 159 S HN 0.130 nan 8.310 nan 0.000 0.472 160 Q N 0.090 119.937 119.800 0.079 0.000 2.421 160 Q HA 0.529 4.870 4.340 0.002 0.000 0.280 160 Q C -1.496 174.576 176.000 0.120 0.000 1.085 160 Q CA -0.680 55.173 55.803 0.083 0.000 0.807 160 Q CB 2.724 31.492 28.738 0.051 0.000 1.405 160 Q HN 0.761 nan 8.270 nan 0.000 0.419 161 E N 0.656 120.919 120.200 0.105 0.000 2.222 161 E HA 0.513 4.865 4.350 0.002 0.000 0.267 161 E C -1.374 175.282 176.600 0.092 0.000 0.884 161 E CA -0.573 55.895 56.400 0.114 0.000 0.764 161 E CB 2.365 32.131 29.700 0.110 0.000 1.169 161 E HN 0.283 nan 8.360 nan 0.000 0.413 162 S N 2.222 117.982 115.700 0.100 0.000 2.605 162 S HA 0.382 4.854 4.470 0.002 0.000 0.308 162 S C -1.194 173.468 174.600 0.103 0.000 1.113 162 S CA -0.683 57.569 58.200 0.086 0.000 1.049 162 S CB 1.384 64.627 63.200 0.072 0.000 1.001 162 S HN 0.327 nan 8.310 nan 0.000 0.480 163 V N 5.150 125.121 119.914 0.094 0.000 2.483 163 V HA 0.639 4.761 4.120 0.002 0.000 0.295 163 V C 0.379 176.532 176.094 0.099 0.000 1.035 163 V CA -0.051 62.313 62.300 0.107 0.000 0.896 163 V CB 1.666 33.537 31.823 0.079 0.000 0.986 163 V HN 0.937 nan 8.190 nan 0.000 0.447 164 T N 4.973 119.592 114.554 0.109 0.000 2.813 164 T HA 0.227 4.579 4.350 0.002 0.000 0.297 164 T C -0.116 174.674 174.700 0.150 0.000 1.036 164 T CA -0.267 61.891 62.100 0.096 0.000 1.044 164 T CB 0.331 69.229 68.868 0.050 0.000 0.993 164 T HN 0.829 nan 8.240 nan 0.000 0.535 165 E N 1.848 122.113 120.200 0.108 0.000 2.366 165 E HA 0.072 4.424 4.350 0.002 0.000 0.266 165 E C 0.235 176.715 176.600 -0.199 0.000 1.051 165 E CA -0.268 56.198 56.400 0.110 0.000 0.884 165 E CB 0.511 30.334 29.700 0.204 0.000 1.006 165 E HN 0.552 nan 8.360 nan 0.000 0.417 166 Q N 1.592 121.041 119.800 -0.585 0.000 2.310 166 Q HA -0.143 4.198 4.340 0.002 0.000 0.315 166 Q C -0.401 175.070 176.000 -0.883 0.000 1.081 166 Q CA 0.297 55.431 55.803 -1.115 0.000 0.981 166 Q CB 0.444 28.334 28.738 -1.413 0.000 1.184 166 Q HN 0.269 nan 8.270 nan 0.000 0.389 167 D N 1.357 121.403 120.400 -0.590 0.000 2.424 167 D HA 0.017 4.659 4.640 0.002 0.000 0.244 167 D C -0.046 176.089 176.300 -0.274 0.000 1.134 167 D CA 0.343 54.139 54.000 -0.339 0.000 0.881 167 D CB 0.989 41.638 40.800 -0.250 0.000 1.191 167 D HN 0.508 nan 8.370 nan 0.000 0.445 168 S N 2.400 118.022 115.700 -0.130 0.000 2.603 168 S HA 0.040 4.512 4.470 0.002 0.000 0.220 168 S C 1.205 175.790 174.600 -0.025 0.000 0.967 168 S CA 0.251 58.438 58.200 -0.022 0.000 0.920 168 S CB 0.282 63.520 63.200 0.063 0.000 0.773 168 S HN 0.433 nan 8.310 nan 0.000 0.529 169 K N 0.895 121.257 120.400 -0.064 0.000 2.353 169 K HA 0.062 4.384 4.320 0.002 0.000 0.206 169 K C 0.843 177.398 176.600 -0.074 0.000 1.191 169 K CA 0.951 57.209 56.287 -0.050 0.000 0.897 169 K CB 0.107 32.584 32.500 -0.038 0.000 1.283 169 K HN 0.242 nan 8.250 nan 0.000 0.477 170 D N -0.712 119.626 120.400 -0.104 0.000 2.398 170 D HA 0.079 4.720 4.640 0.002 0.000 0.210 170 D C -0.142 176.049 176.300 -0.183 0.000 1.094 170 D CA 0.029 53.958 54.000 -0.118 0.000 0.839 170 D CB 0.699 41.444 40.800 -0.092 0.000 0.963 170 D HN -0.061 nan 8.370 nan 0.000 0.506 171 S N -1.052 114.509 115.700 -0.233 0.000 3.490 171 S HA -0.174 4.298 4.470 0.002 0.000 0.301 171 S C 0.496 174.838 174.600 -0.429 0.000 1.233 171 S CA 0.976 58.976 58.200 -0.333 0.000 0.914 171 S CB -2.718 60.302 63.200 -0.300 0.000 1.047 171 S HN 0.852 nan 8.310 nan 0.000 0.602 172 T N -1.098 113.226 114.554 -0.383 0.000 2.944 172 T HA 0.756 5.108 4.350 0.002 0.000 0.284 172 T C -0.327 174.018 174.700 -0.591 0.000 1.010 172 T CA -0.629 61.252 62.100 -0.364 0.000 1.025 172 T CB 1.076 69.828 68.868 -0.193 0.000 1.079 172 T HN 0.160 nan 8.240 nan 0.000 0.516 173 Y N -0.317 119.721 120.300 -0.437 0.000 2.528 173 Y HA 0.656 5.207 4.550 0.003 0.000 0.335 173 Y C 0.589 176.015 175.900 -0.791 0.000 1.093 173 Y CA -0.889 56.864 58.100 -0.578 0.000 1.134 173 Y CB 2.307 40.405 38.460 -0.604 0.000 1.253 173 Y HN 0.737 nan 8.280 nan 0.000 0.478 174 S N 2.140 117.721 115.700 -0.198 0.000 2.536 174 S HA 0.683 5.154 4.470 0.002 0.000 0.287 174 S C -1.566 173.160 174.600 0.210 0.000 1.101 174 S CA -0.769 57.450 58.200 0.031 0.000 0.950 174 S CB 1.613 64.854 63.200 0.069 0.000 1.056 174 S HN 0.593 nan 8.310 nan 0.000 0.481 175 L N 2.451 123.913 121.223 0.399 0.000 2.370 175 L HA 0.871 5.213 4.340 0.002 0.000 0.266 175 L C -0.787 176.221 176.870 0.231 0.000 1.002 175 L CA -0.322 54.702 54.840 0.306 0.000 0.818 175 L CB 2.027 44.307 42.059 0.368 0.000 1.325 175 L HN 0.770 nan 8.230 nan 0.000 0.418 176 S N 1.692 117.501 115.700 0.182 0.000 2.521 176 S HA 0.656 5.128 4.470 0.002 0.000 0.295 176 S C -0.894 173.820 174.600 0.190 0.000 1.098 176 S CA -0.573 57.735 58.200 0.180 0.000 0.999 176 S CB 1.812 65.096 63.200 0.140 0.000 1.034 176 S HN 0.647 nan 8.310 nan 0.000 0.483 177 S N 2.095 117.947 115.700 0.254 0.000 2.596 177 S HA 0.608 5.080 4.470 0.002 0.000 0.318 177 S C -0.896 173.983 174.600 0.465 0.000 1.097 177 S CA -0.447 57.962 58.200 0.349 0.000 1.080 177 S CB 0.759 64.182 63.200 0.373 0.000 0.991 177 S HN 0.808 nan 8.310 nan 0.000 0.471 178 T N 5.576 120.293 114.554 0.272 0.000 2.756 178 T HA 0.381 4.732 4.350 0.002 0.000 0.290 178 T C -0.546 174.102 174.700 -0.086 0.000 0.985 178 T CA -0.384 61.786 62.100 0.118 0.000 0.955 178 T CB 0.761 69.657 68.868 0.046 0.000 0.930 178 T HN 0.524 nan 8.240 nan 0.000 0.451 179 L N 4.494 125.463 121.223 -0.422 0.000 2.260 179 L HA 0.476 4.817 4.340 0.002 0.000 0.289 179 L C -0.121 176.534 176.870 -0.357 0.000 1.057 179 L CA 0.294 54.740 54.840 -0.657 0.000 0.811 179 L CB 0.673 41.886 42.059 -1.410 0.000 1.184 179 L HN 0.548 nan 8.230 nan 0.000 0.429 180 T N 6.771 121.193 114.554 -0.221 0.000 2.772 180 T HA 0.608 4.960 4.350 0.002 0.000 0.288 180 T C -0.233 174.408 174.700 -0.098 0.000 0.994 180 T CA -0.312 61.700 62.100 -0.146 0.000 0.951 180 T CB 0.596 69.407 68.868 -0.095 0.000 0.933 180 T HN 0.427 nan 8.240 nan 0.000 0.447 181 L N 1.953 123.127 121.223 -0.081 0.000 2.301 181 L HA 0.649 4.991 4.340 0.002 0.000 0.264 181 L C 0.704 177.574 176.870 0.001 0.000 1.016 181 L CA -1.266 53.572 54.840 -0.003 0.000 0.821 181 L CB 1.965 44.078 42.059 0.091 0.000 1.346 181 L HN 0.642 nan 8.230 nan 0.000 0.429 182 S N -0.507 115.217 115.700 0.040 0.000 2.580 182 S HA 0.106 4.577 4.470 0.002 0.000 0.274 182 S C 0.845 175.495 174.600 0.084 0.000 1.329 182 S CA -0.492 57.733 58.200 0.041 0.000 1.036 182 S CB 1.293 64.520 63.200 0.044 0.000 0.919 182 S HN 0.753 nan 8.310 nan 0.000 0.515 183 K N 1.890 122.330 120.400 0.067 0.000 2.089 183 K HA -0.249 4.072 4.320 0.002 0.000 0.210 183 K C 2.138 178.838 176.600 0.165 0.000 1.048 183 K CA 1.679 58.039 56.287 0.121 0.000 0.926 183 K CB -0.911 31.635 32.500 0.077 0.000 0.714 183 K HN 0.820 nan 8.250 nan 0.000 0.448 184 A N 1.583 124.467 122.820 0.106 0.000 1.851 184 A HA -0.219 4.102 4.320 0.002 0.000 0.216 184 A C 1.849 179.496 177.584 0.105 0.000 1.195 184 A CA 2.105 54.193 52.037 0.085 0.000 0.622 184 A CB -0.789 18.244 19.000 0.054 0.000 0.831 184 A HN 0.414 nan 8.150 nan 0.000 0.444 185 D N -1.943 118.538 120.400 0.135 0.000 2.149 185 D HA -0.153 4.488 4.640 0.002 0.000 0.198 185 D C 1.658 178.144 176.300 0.311 0.000 0.990 185 D CA 1.477 55.589 54.000 0.186 0.000 0.839 185 D CB -0.361 40.553 40.800 0.190 0.000 0.948 185 D HN 0.578 nan 8.370 nan 0.000 0.460 186 Y N 1.776 122.182 120.300 0.176 0.000 2.114 186 Y HA -0.155 4.396 4.550 0.002 0.000 0.284 186 Y C 1.816 177.863 175.900 0.246 0.000 1.143 186 Y CA 1.658 59.896 58.100 0.231 0.000 1.135 186 Y CB -0.275 38.228 38.460 0.072 0.000 0.980 186 Y HN -0.064 nan 8.280 nan 0.000 0.499 187 E N 0.048 120.264 120.200 0.027 0.000 2.516 187 E HA -0.133 4.218 4.350 0.002 0.000 0.199 187 E C 1.726 178.273 176.600 -0.089 0.000 1.069 187 E CA 0.380 56.724 56.400 -0.093 0.000 0.876 187 E CB -0.059 29.645 29.700 0.006 0.000 0.843 187 E HN 0.398 nan 8.360 nan 0.000 0.530 188 K N 0.269 120.609 120.400 -0.099 0.000 2.418 188 K HA -0.019 4.303 4.320 0.002 0.000 0.195 188 K C 0.091 176.374 176.600 -0.529 0.000 1.035 188 K CA 0.463 56.570 56.287 -0.300 0.000 1.003 188 K CB 0.353 32.638 32.500 -0.359 0.000 0.793 188 K HN 0.103 nan 8.250 nan 0.000 0.494 189 H N -1.018 118.026 119.070 -0.042 0.000 2.834 189 H HA 0.180 4.738 4.556 0.002 0.000 0.369 189 H C -0.070 175.203 175.328 -0.091 0.000 1.174 189 H CA -0.664 55.320 56.048 -0.108 0.000 1.165 189 H CB 2.174 31.797 29.762 -0.232 0.000 1.820 189 H HN -0.142 nan 8.280 nan 0.000 0.558 190 K N 0.678 121.071 120.400 -0.011 0.000 2.218 190 K HA 0.110 4.431 4.320 0.002 0.000 0.214 190 K C 0.345 176.928 176.600 -0.028 0.000 1.033 190 K CA 0.402 56.685 56.287 -0.006 0.000 0.949 190 K CB 0.433 32.921 32.500 -0.020 0.000 0.993 190 K HN 0.313 nan 8.250 nan 0.000 0.464 191 V N 0.476 120.296 119.914 -0.156 0.000 2.465 191 V HA 0.384 4.505 4.120 0.002 0.000 0.279 191 V C -1.342 174.504 176.094 -0.414 0.000 1.045 191 V CA -0.662 61.523 62.300 -0.192 0.000 0.938 191 V CB 0.580 32.326 31.823 -0.129 0.000 0.986 191 V HN 0.171 nan 8.190 nan 0.000 0.467 192 Y N 3.810 123.846 120.300 -0.440 0.000 2.328 192 Y HA 0.808 5.360 4.550 0.002 0.000 0.336 192 Y C 0.432 176.216 175.900 -0.192 0.000 0.960 192 Y CA -0.156 57.746 58.100 -0.331 0.000 1.134 192 Y CB 2.044 40.196 38.460 -0.513 0.000 1.166 192 Y HN 1.077 nan 8.280 nan 0.000 0.464 193 A N 2.073 124.955 122.820 0.103 0.000 2.386 193 A HA 0.679 5.001 4.320 0.002 0.000 0.311 193 A C -1.462 176.086 177.584 -0.061 0.000 1.068 193 A CA -0.696 51.357 52.037 0.026 0.000 0.743 193 A CB 1.171 20.150 19.000 -0.036 0.000 1.258 193 A HN 0.834 nan 8.150 nan 0.000 0.429 194 c N 2.146 120.602 118.600 -0.241 0.000 2.293 194 c HA 0.664 5.235 4.570 0.002 0.000 0.323 194 c C -0.170 173.719 174.090 -0.335 0.000 1.240 194 c CA -0.364 55.630 56.329 -0.558 0.000 1.497 194 c CB -0.420 41.656 42.510 -0.723 0.000 2.171 194 c HN 0.907 nan 8.230 nan 0.000 0.465 195 E N 4.777 124.798 120.200 -0.299 0.000 2.134 195 E HA 0.582 4.934 4.350 0.002 0.000 0.278 195 E C -1.218 175.267 176.600 -0.192 0.000 0.959 195 E CA -0.332 55.952 56.400 -0.193 0.000 0.783 195 E CB 1.279 30.900 29.700 -0.132 0.000 1.095 195 E HN 0.621 nan 8.360 nan 0.000 0.399 196 V N 4.048 123.863 119.914 -0.166 0.000 2.435 196 V HA 0.360 4.481 4.120 0.002 0.000 0.290 196 V C -0.155 175.872 176.094 -0.112 0.000 1.030 196 V CA -0.574 61.631 62.300 -0.158 0.000 0.881 196 V CB 1.907 33.622 31.823 -0.180 0.000 0.983 196 V HN 0.735 nan 8.190 nan 0.000 0.445 197 T N 4.794 119.290 114.554 -0.096 0.000 2.815 197 T HA 0.508 4.859 4.350 0.002 0.000 0.289 197 T C -0.859 173.822 174.700 -0.033 0.000 1.000 197 T CA -0.296 61.767 62.100 -0.062 0.000 0.958 197 T CB 0.386 69.216 68.868 -0.064 0.000 0.944 197 T HN 0.788 nan 8.240 nan 0.000 0.442 198 H N 1.759 120.752 119.070 -0.128 0.000 3.016 198 H HA 0.282 4.840 4.556 0.003 0.000 0.362 198 H C 0.554 175.843 175.328 -0.065 0.000 1.233 198 H CA -0.511 55.460 56.048 -0.128 0.000 1.124 198 H CB 2.203 31.843 29.762 -0.204 0.000 1.850 198 H HN 0.624 nan 8.280 nan 0.000 0.549 199 Q N 1.867 121.272 119.800 -0.658 0.000 2.170 199 Q HA -0.049 4.293 4.340 0.002 0.000 0.203 199 Q C 1.364 177.366 176.000 0.004 0.000 0.976 199 Q CA 1.806 57.438 55.803 -0.284 0.000 0.858 199 Q CB -0.252 28.287 28.738 -0.331 0.000 0.907 199 Q HN 0.814 nan 8.270 nan 0.000 0.433 200 G N 0.081 109.061 108.800 0.302 0.000 2.848 200 G HA2 0.106 4.068 3.960 0.002 0.000 0.208 200 G HA3 0.106 4.068 3.960 0.002 0.000 0.208 200 G C 0.157 175.144 174.900 0.146 0.000 1.152 200 G CA -0.169 45.086 45.100 0.258 0.000 0.789 200 G HN 0.172 nan 8.290 nan 0.000 0.531 201 L N 1.431 122.725 121.223 0.119 0.000 2.287 201 L HA 0.232 4.573 4.340 0.002 0.000 0.287 201 L C 1.696 178.576 176.870 0.016 0.000 1.022 201 L CA -0.536 54.330 54.840 0.044 0.000 0.814 201 L CB 1.951 44.023 42.059 0.022 0.000 1.217 201 L HN 0.174 nan 8.230 nan 0.000 0.420 202 S N 0.851 116.555 115.700 0.007 0.000 2.402 202 S HA -0.041 4.430 4.470 0.002 0.000 0.229 202 S C 0.712 175.305 174.600 -0.012 0.000 1.021 202 S CA 0.540 58.739 58.200 -0.002 0.000 0.974 202 S CB -0.072 63.127 63.200 -0.002 0.000 0.800 202 S HN 0.706 nan 8.310 nan 0.000 0.484 203 S N 0.356 116.046 115.700 -0.017 0.000 2.536 203 S HA 0.637 5.108 4.470 0.002 0.000 0.271 203 S C -3.521 171.059 174.600 -0.034 0.000 1.134 203 S CA -1.585 56.600 58.200 -0.025 0.000 0.897 203 S CB 0.987 64.173 63.200 -0.024 0.000 1.094 203 S HN 0.012 nan 8.310 nan 0.000 0.473 204 P HA 0.135 nan 4.420 nan 0.000 0.258 204 P C -0.711 176.551 177.300 -0.064 0.000 1.172 204 P CA -0.080 62.987 63.100 -0.055 0.000 0.762 204 P CB 0.195 31.862 31.700 -0.056 0.000 0.764 205 V N 4.710 124.577 119.914 -0.078 0.000 2.546 205 V HA 0.246 4.367 4.120 0.002 0.000 0.284 205 V C 0.593 176.625 176.094 -0.103 0.000 1.050 205 V CA 0.313 62.560 62.300 -0.088 0.000 0.981 205 V CB 1.381 33.142 31.823 -0.104 0.000 0.990 205 V HN 0.502 nan 8.190 nan 0.000 0.474 206 T N 5.670 120.169 114.554 -0.091 0.000 2.847 206 T HA 0.398 4.749 4.350 0.002 0.000 0.291 206 T C -0.427 174.226 174.700 -0.080 0.000 0.998 206 T CA -0.774 61.270 62.100 -0.094 0.000 0.967 206 T CB 0.872 69.695 68.868 -0.075 0.000 0.954 206 T HN 0.423 nan 8.240 nan 0.000 0.441 207 K N 2.555 122.903 120.400 -0.088 0.000 2.159 207 K HA 0.768 5.089 4.320 0.002 0.000 0.266 207 K C -0.004 176.602 176.600 0.009 0.000 0.975 207 K CA -0.542 55.719 56.287 -0.043 0.000 0.865 207 K CB 1.941 34.407 32.500 -0.057 0.000 1.087 207 K HN 0.809 nan 8.250 nan 0.000 0.446 208 S N 1.185 116.926 115.700 0.069 0.000 2.688 208 S HA 0.835 5.307 4.470 0.002 0.000 0.275 208 S C -1.015 173.730 174.600 0.242 0.000 1.175 208 S CA -0.954 57.309 58.200 0.104 0.000 0.818 208 S CB 1.323 64.530 63.200 0.012 0.000 1.157 208 S HN 0.544 nan 8.310 nan 0.000 0.482 209 F N -1.107 118.931 119.950 0.146 0.000 2.703 209 F HA 0.667 5.195 4.527 0.002 0.000 0.308 209 F C -1.779 174.125 175.800 0.172 0.000 1.126 209 F CA -1.062 57.020 58.000 0.136 0.000 0.959 209 F CB 0.855 39.935 39.000 0.133 0.000 1.297 209 F HN 0.487 nan 8.300 nan 0.000 0.441 210 N N 3.080 121.967 118.700 0.313 0.000 2.434 210 N HA 0.302 5.043 4.740 0.002 0.000 0.272 210 N C -0.123 175.612 175.510 0.375 0.000 1.040 210 N CA -0.594 52.588 53.050 0.220 0.000 0.956 210 N CB 1.833 40.401 38.487 0.135 0.000 1.108 210 N HN 0.779 nan 8.380 nan 0.000 0.481 211 R N 0.000 120.689 120.500 0.316 0.000 2.786 211 R HA 0.000 4.341 4.340 0.002 0.000 0.208 211 R CA 0.000 56.279 56.100 0.299 0.000 0.921 211 R CB 0.000 30.343 30.300 0.071 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535