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 2ekd_1_D DATA FIRST_RESID 2 DATA SEQUENCE NSEKFFKLFR VGETVLVEYS GTSRAELLLY YIVNNSKLPI VVDDILDTYY DATA SEQUENCE EFYTRLKVAG FDVAPLENVQ VIKXGGTKDI GRVIGRLNIS KYVISEQEYX DATA SEQUENCE EIVSQLKDYP VINPVLGLHK LILLGNTFEN INVVKXVSNY VGREERIAFY DATA SEQUENCE FVNRNVIEKH SSPILDLLEE VVTSILEITD SGIIIKKSIK DEIAGKIVSP DATA SEQUENCE LL 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.546 175.510 0.059 0.000 1.280 2 N CA 0.000 53.114 53.050 0.108 0.000 0.885 2 N CB 0.000 38.528 38.487 0.068 0.000 1.341 3 S N 1.006 116.629 115.700 -0.129 0.000 2.565 3 S HA -0.385 4.082 4.470 -0.004 0.000 0.310 3 S C 1.465 175.901 174.600 -0.274 0.000 1.244 3 S CA 1.991 59.898 58.200 -0.489 0.000 1.170 3 S CB -0.396 62.366 63.200 -0.730 0.000 1.179 3 S HN 0.680 nan 8.310 nan 0.000 0.441 4 E N 1.351 121.581 120.200 0.049 0.000 2.265 4 E HA 0.007 4.355 4.350 -0.004 0.000 0.196 4 E C 2.013 178.734 176.600 0.201 0.000 0.996 4 E CA 1.067 57.632 56.400 0.275 0.000 0.832 4 E CB -0.162 29.667 29.700 0.215 0.000 0.756 4 E HN 0.746 nan 8.360 nan 0.000 0.491 5 K N -1.048 119.427 120.400 0.124 0.000 2.243 5 K HA -0.035 4.282 4.320 -0.004 0.000 0.201 5 K C 1.910 178.582 176.600 0.120 0.000 1.051 5 K CA 0.489 56.845 56.287 0.115 0.000 0.970 5 K CB -0.127 32.432 32.500 0.099 0.000 0.755 5 K HN 0.167 nan 8.250 nan 0.000 0.465 6 F N 1.448 121.369 119.950 -0.048 0.000 2.134 6 F HA -0.157 4.368 4.527 -0.004 0.000 0.299 6 F C 1.615 177.439 175.800 0.041 0.000 1.097 6 F CA 1.284 59.254 58.000 -0.050 0.000 1.264 6 F CB -0.255 38.715 39.000 -0.051 0.000 1.001 6 F HN -0.168 nan 8.300 nan 0.000 0.479 7 F N 1.123 121.165 119.950 0.154 0.000 2.333 7 F HA -0.081 4.443 4.527 -0.004 0.000 0.300 7 F C 2.145 177.986 175.800 0.069 0.000 1.083 7 F CA 1.062 59.168 58.000 0.176 0.000 1.395 7 F CB -1.144 38.002 39.000 0.244 0.000 1.056 7 F HN -0.012 nan 8.300 nan 0.000 0.529 8 K N 0.130 120.604 120.400 0.125 0.000 2.439 8 K HA -0.026 4.292 4.320 -0.004 0.000 0.197 8 K C 1.820 178.332 176.600 -0.147 0.000 1.041 8 K CA 0.438 56.744 56.287 0.031 0.000 0.970 8 K CB -0.236 32.285 32.500 0.033 0.000 0.773 8 K HN 0.327 nan 8.250 nan 0.000 0.479 9 L N 0.226 121.185 121.223 -0.439 0.000 2.362 9 L HA -0.048 4.290 4.340 -0.004 0.000 0.219 9 L C 0.274 176.662 176.870 -0.803 0.000 1.134 9 L CA 0.656 55.049 54.840 -0.745 0.000 0.807 9 L CB -0.144 41.188 42.059 -1.213 0.000 0.927 9 L HN -0.001 nan 8.230 nan 0.000 0.447 10 F N -1.329 118.613 119.950 -0.013 0.000 2.575 10 F HA 0.545 5.070 4.527 -0.003 0.000 0.330 10 F C 0.455 176.257 175.800 0.004 0.000 1.056 10 F CA -1.070 56.924 58.000 -0.011 0.000 0.964 10 F CB 0.883 39.873 39.000 -0.017 0.000 1.258 10 F HN -0.328 nan 8.300 nan 0.000 0.484 11 R N 0.456 121.069 120.500 0.187 0.000 2.664 11 R HA 0.648 4.986 4.340 -0.004 0.000 0.286 11 R C -1.068 175.273 176.300 0.069 0.000 0.967 11 R CA -1.225 54.933 56.100 0.097 0.000 0.933 11 R CB 2.109 32.444 30.300 0.058 0.000 1.146 11 R HN 0.603 nan 8.270 nan 0.000 0.468 12 V N 0.123 120.064 119.914 0.045 0.000 2.788 12 V HA 0.311 4.429 4.120 -0.004 0.000 0.307 12 V C 1.117 177.211 176.094 -0.001 0.000 1.069 12 V CA 0.889 63.199 62.300 0.015 0.000 1.173 12 V CB 0.519 32.350 31.823 0.014 0.000 0.925 12 V HN 1.062 nan 8.190 nan 0.000 0.492 13 G N 1.997 110.784 108.800 -0.022 0.000 2.213 13 G HA2 -0.208 3.750 3.960 -0.004 0.000 0.236 13 G HA3 -0.208 3.750 3.960 -0.004 0.000 0.236 13 G C 0.127 175.011 174.900 -0.026 0.000 0.991 13 G CA 0.318 45.406 45.100 -0.020 0.000 0.629 13 G HN 0.960 nan 8.290 nan 0.000 0.517 14 E N 0.788 120.963 120.200 -0.043 0.000 2.390 14 E HA 0.455 4.803 4.350 -0.004 0.000 0.261 14 E C -0.383 176.140 176.600 -0.128 0.000 1.076 14 E CA 0.449 56.809 56.400 -0.067 0.000 0.905 14 E CB 0.622 30.292 29.700 -0.050 0.000 0.984 14 E HN 0.137 nan 8.360 nan 0.000 0.427 15 T N 1.829 116.321 114.554 -0.105 0.000 2.791 15 T HA 0.309 4.657 4.350 -0.004 0.000 0.288 15 T C -0.605 174.011 174.700 -0.140 0.000 0.999 15 T CA -0.579 61.467 62.100 -0.090 0.000 0.952 15 T CB 0.906 69.749 68.868 -0.041 0.000 0.938 15 T HN 0.092 nan 8.240 nan 0.000 0.444 16 V N 4.686 124.454 119.914 -0.243 0.000 2.398 16 V HA 0.436 4.553 4.120 -0.004 0.000 0.286 16 V C -0.215 175.878 176.094 -0.003 0.000 1.026 16 V CA -0.912 61.250 62.300 -0.230 0.000 0.868 16 V CB 1.479 32.906 31.823 -0.659 0.000 0.982 16 V HN 0.667 nan 8.190 nan 0.000 0.443 17 L N 6.831 128.072 121.223 0.031 0.000 2.257 17 L HA 0.490 4.828 4.340 -0.004 0.000 0.290 17 L C -0.193 176.727 176.870 0.083 0.000 1.044 17 L CA 0.293 55.181 54.840 0.080 0.000 0.810 17 L CB 1.365 43.442 42.059 0.030 0.000 1.193 17 L HN 0.478 nan 8.230 nan 0.000 0.425 18 V N 5.437 125.393 119.914 0.071 0.000 2.288 18 V HA 0.309 4.426 4.120 -0.004 0.000 0.266 18 V C 0.122 176.250 176.094 0.057 0.000 1.048 18 V CA -0.681 61.597 62.300 -0.037 0.000 0.842 18 V CB 0.461 32.000 31.823 -0.473 0.000 1.064 18 V HN 0.701 nan 8.190 nan 0.000 0.472 19 E N 4.912 125.157 120.200 0.074 0.000 2.229 19 E HA 0.524 4.872 4.350 -0.004 0.000 0.283 19 E C -0.943 175.739 176.600 0.137 0.000 1.030 19 E CA -0.251 56.185 56.400 0.060 0.000 0.836 19 E CB 1.244 30.958 29.700 0.023 0.000 1.068 19 E HN 0.752 nan 8.360 nan 0.000 0.401 20 Y N -0.290 120.023 120.300 0.021 0.000 2.728 20 Y HA 0.660 5.207 4.550 -0.004 0.000 0.330 20 Y C -0.587 175.314 175.900 0.002 0.000 1.234 20 Y CA -1.162 56.952 58.100 0.023 0.000 1.070 20 Y CB 0.935 39.436 38.460 0.069 0.000 1.300 20 Y HN 0.435 nan 8.280 nan 0.000 0.467 21 S N -1.014 114.813 115.700 0.212 0.000 2.740 21 S HA 0.589 5.057 4.470 -0.004 0.000 0.300 21 S C 0.796 175.517 174.600 0.203 0.000 1.147 21 S CA -0.459 57.788 58.200 0.078 0.000 0.871 21 S CB 1.147 64.369 63.200 0.036 0.000 1.173 21 S HN 1.450 nan 8.310 nan 0.000 0.510 22 G N 0.311 109.168 108.800 0.095 0.000 2.448 22 G HA2 -0.071 3.887 3.960 -0.004 0.000 0.219 22 G HA3 -0.071 3.887 3.960 -0.004 0.000 0.219 22 G C 1.184 176.116 174.900 0.053 0.000 1.127 22 G CA 1.326 46.478 45.100 0.087 0.000 0.766 22 G HN 1.086 nan 8.290 nan 0.000 0.552 23 T N -2.490 112.091 114.554 0.045 0.000 3.081 23 T HA 0.162 4.509 4.350 -0.004 0.000 0.250 23 T C 2.268 176.978 174.700 0.017 0.000 1.100 23 T CA 0.972 63.084 62.100 0.020 0.000 1.038 23 T CB 0.213 69.090 68.868 0.014 0.000 0.962 23 T HN 0.078 nan 8.240 nan 0.000 0.516 24 S N 1.833 117.562 115.700 0.049 0.000 2.423 24 S HA 0.060 4.527 4.470 -0.004 0.000 0.231 24 S C 0.782 175.361 174.600 -0.035 0.000 1.014 24 S CA 0.179 58.400 58.200 0.035 0.000 0.965 24 S CB -0.363 62.906 63.200 0.115 0.000 0.785 24 S HN 0.612 nan 8.310 nan 0.000 0.495 25 R N -0.391 120.058 120.500 -0.086 0.000 3.261 25 R HA -0.191 4.146 4.340 -0.004 0.000 0.257 25 R C 0.911 177.082 176.300 -0.216 0.000 1.014 25 R CA 0.350 56.351 56.100 -0.166 0.000 0.681 25 R CB -2.099 28.133 30.300 -0.113 0.000 1.155 25 R HN 0.462 nan 8.270 nan 0.000 0.424 26 A N 1.413 124.042 122.820 -0.318 0.000 2.076 26 A HA -0.220 4.098 4.320 -0.004 0.000 0.220 26 A C 2.101 179.589 177.584 -0.160 0.000 1.160 26 A CA 1.622 53.496 52.037 -0.272 0.000 0.653 26 A CB -0.266 18.289 19.000 -0.742 0.000 0.801 26 A HN 0.671 nan 8.150 nan 0.000 0.455 27 E N 0.688 120.600 120.200 -0.480 0.000 2.267 27 E HA -0.192 4.156 4.350 -0.004 0.000 0.197 27 E C 1.765 178.278 176.600 -0.145 0.000 0.998 27 E CA 1.152 57.351 56.400 -0.335 0.000 0.830 27 E CB -0.663 28.715 29.700 -0.536 0.000 0.751 27 E HN 0.668 nan 8.360 nan 0.000 0.491 28 L N 0.095 121.213 121.223 -0.175 0.000 2.056 28 L HA -0.134 4.203 4.340 -0.004 0.000 0.207 28 L C 2.672 179.560 176.870 0.031 0.000 1.078 28 L CA 0.777 55.534 54.840 -0.137 0.000 0.749 28 L CB -0.436 41.563 42.059 -0.099 0.000 0.901 28 L HN 0.162 nan 8.230 nan 0.000 0.433 29 L N -0.170 121.101 121.223 0.080 0.000 2.141 29 L HA -0.162 4.176 4.340 -0.004 0.000 0.209 29 L C 2.229 179.267 176.870 0.280 0.000 1.094 29 L CA 1.425 56.353 54.840 0.148 0.000 0.763 29 L CB -0.426 41.738 42.059 0.174 0.000 0.908 29 L HN 0.119 nan 8.230 nan 0.000 0.437 30 L N -1.470 119.903 121.223 0.251 0.000 2.056 30 L HA -0.200 4.137 4.340 -0.004 0.000 0.207 30 L C 2.374 179.307 176.870 0.105 0.000 1.078 30 L CA 1.821 56.700 54.840 0.065 0.000 0.749 30 L CB -0.934 41.051 42.059 -0.122 0.000 0.901 30 L HN 0.408 nan 8.230 nan 0.000 0.433 31 Y N -1.123 119.175 120.300 -0.002 0.000 2.145 31 Y HA -0.348 4.200 4.550 -0.004 0.000 0.286 31 Y C 2.563 178.503 175.900 0.065 0.000 1.145 31 Y CA 2.223 60.311 58.100 -0.020 0.000 1.148 31 Y CB -0.683 37.657 38.460 -0.199 0.000 0.981 31 Y HN 0.405 nan 8.280 nan 0.000 0.507 32 Y N 0.336 120.693 120.300 0.095 0.000 2.151 32 Y HA -0.306 4.242 4.550 -0.004 0.000 0.284 32 Y C 2.110 177.977 175.900 -0.056 0.000 1.166 32 Y CA 2.090 60.193 58.100 0.004 0.000 1.163 32 Y CB -0.623 37.795 38.460 -0.069 0.000 0.974 32 Y HN 0.192 nan 8.280 nan 0.000 0.511 33 I N -1.203 119.362 120.570 -0.009 0.000 2.315 33 I HA -0.269 3.899 4.170 -0.004 0.000 0.248 33 I C 2.130 178.272 176.117 0.042 0.000 1.117 33 I CA 1.136 62.451 61.300 0.026 0.000 1.404 33 I CB -0.365 37.714 38.000 0.132 0.000 1.071 33 I HN 0.135 nan 8.210 nan 0.000 0.419 34 V N 0.089 119.967 119.914 -0.060 0.000 2.346 34 V HA -0.127 3.991 4.120 -0.004 0.000 0.244 34 V C 1.000 176.994 176.094 -0.168 0.000 1.037 34 V CA 0.795 63.038 62.300 -0.096 0.000 1.029 34 V CB -0.764 30.998 31.823 -0.102 0.000 0.663 34 V HN 0.413 nan 8.190 nan 0.000 0.454 35 N N 1.697 120.201 118.700 -0.327 0.000 2.411 35 N HA -0.047 4.691 4.740 -0.004 0.000 0.261 35 N C 0.376 175.796 175.510 -0.150 0.000 1.248 35 N CA 0.430 53.291 53.050 -0.316 0.000 0.885 35 N CB -0.312 37.885 38.487 -0.484 0.000 1.062 35 N HN 0.304 nan 8.380 nan 0.000 0.471 36 N N 0.045 118.693 118.700 -0.086 0.000 2.708 36 N HA -0.232 4.506 4.740 -0.004 0.000 0.249 36 N C -0.968 174.536 175.510 -0.009 0.000 1.097 36 N CA 0.806 53.835 53.050 -0.034 0.000 0.710 36 N CB -1.537 36.938 38.487 -0.020 0.000 1.032 36 N HN 0.494 nan 8.380 nan 0.000 0.551 37 S N -0.299 115.398 115.700 -0.004 0.000 2.531 37 S HA 0.154 4.621 4.470 -0.004 0.000 0.279 37 S C 1.340 175.956 174.600 0.025 0.000 1.305 37 S CA -0.197 58.034 58.200 0.052 0.000 1.058 37 S CB 0.705 63.922 63.200 0.030 0.000 0.899 37 S HN 0.197 nan 8.310 nan 0.000 0.493 38 K N 3.399 123.829 120.400 0.050 0.000 2.365 38 K HA 0.177 4.495 4.320 -0.004 0.000 0.197 38 K C 0.021 176.615 176.600 -0.009 0.000 1.042 38 K CA 0.503 56.805 56.287 0.025 0.000 0.987 38 K CB -0.012 32.518 32.500 0.050 0.000 0.779 38 K HN 0.528 nan 8.250 nan 0.000 0.484 39 L N 1.854 123.049 121.223 -0.046 0.000 2.325 39 L HA 0.318 4.655 4.340 -0.004 0.000 0.278 39 L C -2.397 174.426 176.870 -0.079 0.000 1.023 39 L CA -2.599 52.194 54.840 -0.079 0.000 0.811 39 L CB 1.234 43.205 42.059 -0.146 0.000 1.249 39 L HN -0.236 nan 8.230 nan 0.000 0.431 40 P HA 0.040 nan 4.420 nan 0.000 0.266 40 P C -0.913 176.349 177.300 -0.063 0.000 1.195 40 P CA 0.121 63.185 63.100 -0.061 0.000 0.768 40 P CB 0.386 32.046 31.700 -0.068 0.000 0.838 41 I N 3.284 123.819 120.570 -0.059 0.000 2.412 41 I HA 0.309 4.476 4.170 -0.004 0.000 0.296 41 I C -0.189 175.888 176.117 -0.067 0.000 0.987 41 I CA -0.616 60.648 61.300 -0.061 0.000 1.180 41 I CB 1.682 39.647 38.000 -0.058 0.000 1.340 41 I HN 0.034 nan 8.210 nan 0.000 0.455 42 V N 6.879 126.749 119.914 -0.074 0.000 2.482 42 V HA 0.343 4.460 4.120 -0.004 0.000 0.295 42 V C -0.144 175.867 176.094 -0.139 0.000 1.026 42 V CA -0.695 61.551 62.300 -0.090 0.000 0.856 42 V CB 2.312 34.101 31.823 -0.056 0.000 1.001 42 V HN 0.410 nan 8.190 nan 0.000 0.424 43 V N 3.747 123.527 119.914 -0.223 0.000 2.407 43 V HA 0.407 4.524 4.120 -0.004 0.000 0.278 43 V C -0.290 175.633 176.094 -0.284 0.000 1.037 43 V CA -0.517 61.570 62.300 -0.355 0.000 0.900 43 V CB 1.724 33.104 31.823 -0.740 0.000 0.983 43 V HN 0.779 nan 8.190 nan 0.000 0.459 44 D N 3.488 123.740 120.400 -0.246 0.000 2.347 44 D HA 0.219 4.856 4.640 -0.004 0.000 0.235 44 D C -0.386 175.789 176.300 -0.208 0.000 1.149 44 D CA -0.097 53.800 54.000 -0.172 0.000 0.850 44 D CB 1.433 42.131 40.800 -0.171 0.000 1.061 44 D HN 0.548 nan 8.370 nan 0.000 0.487 45 D N 2.958 123.266 120.400 -0.153 0.000 2.443 45 D HA 0.201 4.838 4.640 -0.004 0.000 0.221 45 D C -0.352 175.926 176.300 -0.038 0.000 1.097 45 D CA -0.471 53.468 54.000 -0.102 0.000 0.865 45 D CB 0.231 41.013 40.800 -0.030 0.000 1.034 45 D HN 0.266 nan 8.370 nan 0.000 0.511 46 I N 4.644 125.189 120.570 -0.042 0.000 2.325 46 I HA 0.152 4.320 4.170 -0.004 0.000 0.291 46 I C 0.799 176.923 176.117 0.010 0.000 1.019 46 I CA -0.733 60.557 61.300 -0.016 0.000 1.302 46 I CB 0.786 38.769 38.000 -0.028 0.000 1.401 46 I HN 0.426 nan 8.210 nan 0.000 0.485 47 L N 7.314 128.554 121.223 0.028 0.000 3.762 47 L HA -0.267 4.071 4.340 -0.004 0.000 0.460 47 L C -0.169 176.740 176.870 0.064 0.000 1.255 47 L CA 0.149 55.014 54.840 0.043 0.000 0.783 47 L CB -1.722 40.363 42.059 0.044 0.000 1.600 47 L HN 0.791 nan 8.230 nan 0.000 0.862 48 D N -1.969 118.474 120.400 0.072 0.000 2.811 48 D HA -0.200 4.438 4.640 -0.004 0.000 0.231 48 D C 1.270 177.691 176.300 0.201 0.000 1.157 48 D CA 1.425 55.496 54.000 0.118 0.000 0.716 48 D CB -0.824 40.015 40.800 0.066 0.000 1.077 48 D HN 0.614 nan 8.370 nan 0.000 0.428 49 T N -1.292 113.361 114.554 0.166 0.000 2.985 49 T HA -0.155 4.193 4.350 -0.004 0.000 0.266 49 T C 1.537 176.383 174.700 0.243 0.000 1.076 49 T CA 0.581 62.807 62.100 0.209 0.000 1.135 49 T CB -0.066 68.874 68.868 0.120 0.000 0.890 49 T HN 0.317 nan 8.240 nan 0.000 0.480 50 Y N 1.035 121.340 120.300 0.007 0.000 2.224 50 Y HA -0.120 4.427 4.550 -0.005 0.000 0.289 50 Y C 2.062 178.053 175.900 0.152 0.000 1.146 50 Y CA 0.229 58.311 58.100 -0.030 0.000 1.182 50 Y CB -0.725 37.694 38.460 -0.067 0.000 0.983 50 Y HN 0.362 nan 8.280 nan 0.000 0.524 51 Y N 0.980 121.328 120.300 0.080 0.000 2.293 51 Y HA -0.156 4.393 4.550 -0.003 0.000 0.291 51 Y C 2.035 178.031 175.900 0.160 0.000 1.137 51 Y CA 2.052 60.180 58.100 0.046 0.000 1.202 51 Y CB -0.244 38.242 38.460 0.043 0.000 0.990 51 Y HN 0.239 nan 8.280 nan 0.000 0.537 52 E N -0.634 119.695 120.200 0.215 0.000 2.072 52 E HA -0.169 4.178 4.350 -0.004 0.000 0.191 52 E C 1.911 178.573 176.600 0.103 0.000 0.985 52 E CA 1.269 57.751 56.400 0.138 0.000 0.801 52 E CB -0.411 29.459 29.700 0.284 0.000 0.750 52 E HN 0.418 nan 8.360 nan 0.000 0.452 53 F N 0.361 120.291 119.950 -0.034 0.000 2.102 53 F HA -0.198 4.327 4.527 -0.004 0.000 0.298 53 F C 2.402 178.119 175.800 -0.138 0.000 1.105 53 F CA 1.226 59.181 58.000 -0.075 0.000 1.239 53 F CB -0.906 38.081 39.000 -0.021 0.000 0.991 53 F HN 0.069 nan 8.300 nan 0.000 0.474 54 Y N 0.735 120.974 120.300 -0.102 0.000 2.128 54 Y HA -0.297 4.251 4.550 -0.002 0.000 0.284 54 Y C 2.505 178.257 175.900 -0.245 0.000 1.154 54 Y CA 2.382 60.337 58.100 -0.241 0.000 1.149 54 Y CB -1.008 37.210 38.460 -0.403 0.000 0.976 54 Y HN -0.019 nan 8.280 nan 0.000 0.505 55 T N 0.991 115.347 114.554 -0.330 0.000 2.746 55 T HA -0.150 4.198 4.350 -0.004 0.000 0.267 55 T C 1.881 176.399 174.700 -0.304 0.000 1.039 55 T CA 1.723 63.574 62.100 -0.414 0.000 1.142 55 T CB -0.182 68.392 68.868 -0.490 0.000 0.866 55 T HN 0.369 nan 8.240 nan 0.000 0.444 56 R N 0.356 120.710 120.500 -0.243 0.000 2.092 56 R HA 0.105 4.443 4.340 -0.004 0.000 0.231 56 R C 2.416 178.587 176.300 -0.215 0.000 1.119 56 R CA 0.852 56.827 56.100 -0.208 0.000 0.970 56 R CB -0.439 29.728 30.300 -0.222 0.000 0.864 56 R HN 0.365 nan 8.270 nan 0.000 0.440 57 L N 0.696 121.752 121.223 -0.278 0.000 2.056 57 L HA -0.141 4.196 4.340 -0.004 0.000 0.207 57 L C 2.622 179.401 176.870 -0.152 0.000 1.078 57 L CA 1.279 55.937 54.840 -0.303 0.000 0.749 57 L CB -0.350 41.455 42.059 -0.423 0.000 0.901 57 L HN 0.114 nan 8.230 nan 0.000 0.433 58 K N 0.130 120.349 120.400 -0.302 0.000 2.026 58 K HA -0.166 4.152 4.320 -0.004 0.000 0.208 58 K C 1.985 178.494 176.600 -0.151 0.000 1.048 58 K CA 1.493 57.613 56.287 -0.278 0.000 0.929 58 K CB -0.024 32.190 32.500 -0.478 0.000 0.713 58 K HN 0.059 nan 8.250 nan 0.000 0.439 59 V N 1.099 120.925 119.914 -0.148 0.000 2.490 59 V HA -0.197 3.921 4.120 -0.004 0.000 0.250 59 V C 2.152 178.211 176.094 -0.059 0.000 1.061 59 V CA 1.858 64.101 62.300 -0.095 0.000 1.064 59 V CB -0.527 31.241 31.823 -0.092 0.000 0.670 59 V HN 0.460 nan 8.190 nan 0.000 0.461 60 A N -0.519 122.289 122.820 -0.020 0.000 2.235 60 A HA 0.354 4.672 4.320 -0.004 0.000 0.208 60 A C 1.965 179.533 177.584 -0.028 0.000 1.172 60 A CA 1.056 53.115 52.037 0.037 0.000 0.786 60 A CB -0.566 18.552 19.000 0.197 0.000 0.804 60 A HN 1.212 nan 8.150 nan 0.000 0.479 61 G N -2.226 106.546 108.800 -0.047 0.000 2.141 61 G HA2 -0.235 3.723 3.960 -0.004 0.000 0.242 61 G HA3 -0.235 3.723 3.960 -0.004 0.000 0.242 61 G C -0.030 174.750 174.900 -0.200 0.000 0.982 61 G CA 0.028 45.049 45.100 -0.131 0.000 0.662 61 G HN 0.288 nan 8.290 nan 0.000 0.527 62 F N 1.029 120.839 119.950 -0.232 0.000 2.410 62 F HA 0.438 4.963 4.527 -0.004 0.000 0.334 62 F C 0.937 176.648 175.800 -0.148 0.000 1.134 62 F CA -0.383 57.438 58.000 -0.299 0.000 1.227 62 F CB 0.681 39.317 39.000 -0.608 0.000 1.194 62 F HN 0.021 nan 8.300 nan 0.000 0.571 63 D N 1.860 122.343 120.400 0.138 0.000 2.374 63 D HA 0.098 4.735 4.640 -0.004 0.000 0.240 63 D C 0.577 177.066 176.300 0.315 0.000 1.229 63 D CA -0.073 54.032 54.000 0.174 0.000 0.895 63 D CB 0.849 41.753 40.800 0.173 0.000 1.046 63 D HN 0.345 nan 8.370 nan 0.000 0.498 64 V N 2.205 122.247 119.914 0.214 0.000 3.620 64 V HA 0.262 4.380 4.120 -0.004 0.000 0.286 64 V C 1.876 178.125 176.094 0.257 0.000 1.288 64 V CA 0.511 62.970 62.300 0.265 0.000 1.178 64 V CB -0.446 31.413 31.823 0.060 0.000 0.986 64 V HN 0.438 nan 8.190 nan 0.000 0.431 65 A N 1.458 124.392 122.820 0.190 0.000 1.908 65 A HA -0.020 4.297 4.320 -0.004 0.000 0.218 65 A C 0.616 178.267 177.584 0.112 0.000 1.181 65 A CA 2.133 54.253 52.037 0.138 0.000 0.627 65 A CB -1.754 17.306 19.000 0.099 0.000 0.818 65 A HN 0.623 nan 8.150 nan 0.000 0.445 66 P HA -0.123 nan 4.420 nan 0.000 0.218 66 P C 1.099 178.432 177.300 0.056 0.000 1.148 66 P CA 0.792 63.910 63.100 0.029 0.000 0.822 66 P CB -0.046 31.613 31.700 -0.068 0.000 0.784 67 L N -0.711 120.585 121.223 0.122 0.000 2.217 67 L HA -0.083 4.254 4.340 -0.004 0.000 0.211 67 L C 2.009 178.955 176.870 0.127 0.000 1.107 67 L CA 1.682 56.629 54.840 0.178 0.000 0.783 67 L CB -1.194 40.997 42.059 0.220 0.000 0.919 67 L HN 0.015 nan 8.230 nan 0.000 0.442 68 E N -0.766 119.486 120.200 0.087 0.000 2.371 68 E HA -0.028 4.320 4.350 -0.004 0.000 0.194 68 E C 1.026 177.647 176.600 0.034 0.000 1.012 68 E CA 0.278 56.691 56.400 0.021 0.000 0.860 68 E CB 0.018 29.737 29.700 0.031 0.000 0.811 68 E HN 0.465 nan 8.360 nan 0.000 0.502 69 N N 0.825 119.552 118.700 0.046 0.000 2.280 69 N HA 0.010 4.748 4.740 -0.004 0.000 0.192 69 N C 0.394 175.915 175.510 0.018 0.000 1.109 69 N CA 0.192 53.257 53.050 0.026 0.000 0.855 69 N CB 0.841 39.340 38.487 0.020 0.000 0.974 69 N HN 0.043 nan 8.380 nan 0.000 0.482 70 V N -0.804 119.131 119.914 0.035 0.000 2.785 70 V HA 0.311 4.429 4.120 -0.004 0.000 0.300 70 V C 0.300 176.392 176.094 -0.004 0.000 1.062 70 V CA -0.969 61.335 62.300 0.008 0.000 1.029 70 V CB 1.100 32.925 31.823 0.004 0.000 1.024 70 V HN -0.025 nan 8.190 nan 0.000 0.477 71 Q N 1.672 121.451 119.800 -0.035 0.000 2.327 71 Q HA 0.607 4.945 4.340 -0.004 0.000 0.254 71 Q C -0.909 175.050 176.000 -0.068 0.000 0.952 71 Q CA -0.328 55.449 55.803 -0.044 0.000 0.884 71 Q CB 1.755 30.460 28.738 -0.054 0.000 1.224 71 Q HN 0.733 nan 8.270 nan 0.000 0.422 72 V N 3.593 123.474 119.914 -0.055 0.000 2.789 72 V HA 0.457 4.574 4.120 -0.004 0.000 0.311 72 V C -0.568 175.493 176.094 -0.054 0.000 1.073 72 V CA -0.694 61.558 62.300 -0.080 0.000 0.921 72 V CB 2.011 33.809 31.823 -0.041 0.000 1.009 72 V HN 0.638 nan 8.190 nan 0.000 0.426 73 I N 4.139 124.675 120.570 -0.057 0.000 2.354 73 I HA 0.418 4.586 4.170 -0.004 0.000 0.286 73 I C 0.316 176.429 176.117 -0.006 0.000 1.007 73 I CA -0.454 60.839 61.300 -0.012 0.000 1.167 73 I CB 1.221 39.246 38.000 0.042 0.000 1.320 73 I HN 0.569 nan 8.210 nan 0.000 0.458 77 G N -2.327 106.479 108.800 0.011 0.000 2.733 77 G HA2 0.379 4.336 3.960 -0.004 0.000 0.686 77 G HA3 0.379 4.336 3.960 -0.004 0.000 0.686 77 G C 0.542 175.432 174.900 -0.017 0.000 1.373 77 G CA 0.708 45.810 45.100 0.002 0.000 0.838 77 G HN 2.273 nan 8.290 nan 0.000 0.588 78 T N -2.769 111.759 114.554 -0.042 0.000 3.087 78 T HA 0.362 4.710 4.350 -0.004 0.000 0.283 78 T C 0.400 175.041 174.700 -0.098 0.000 0.956 78 T CA 0.228 62.293 62.100 -0.059 0.000 0.894 78 T CB 0.444 69.276 68.868 -0.059 0.000 1.160 78 T HN 0.522 nan 8.240 nan 0.000 0.532 79 K N 3.057 123.377 120.400 -0.133 0.000 2.268 79 K HA 0.439 4.756 4.320 -0.004 0.000 0.276 79 K C -1.291 175.261 176.600 -0.080 0.000 1.080 79 K CA -0.351 55.810 56.287 -0.211 0.000 0.910 79 K CB 1.274 33.479 32.500 -0.492 0.000 1.163 79 K HN 0.240 nan 8.250 nan 0.000 0.465 80 D N 2.850 123.212 120.400 -0.062 0.000 2.295 80 D HA 0.299 4.936 4.640 -0.004 0.000 0.248 80 D C 0.009 176.279 176.300 -0.051 0.000 1.154 80 D CA -0.087 53.896 54.000 -0.029 0.000 0.857 80 D CB 0.868 41.650 40.800 -0.029 0.000 1.117 80 D HN 0.204 nan 8.370 nan 0.000 0.468 81 I N 1.734 122.280 120.570 -0.040 0.000 2.534 81 I HA 0.544 4.711 4.170 -0.004 0.000 0.288 81 I C 0.883 176.991 176.117 -0.015 0.000 1.077 81 I CA -0.291 60.899 61.300 -0.183 0.000 1.051 81 I CB 0.965 38.705 38.000 -0.433 0.000 1.234 81 I HN 0.561 nan 8.210 nan 0.000 0.425 82 G N 6.681 115.449 108.800 -0.053 0.000 2.728 82 G HA2 -0.181 3.776 3.960 -0.004 0.000 0.294 82 G HA3 -0.181 3.776 3.960 -0.004 0.000 0.294 82 G C -0.433 174.480 174.900 0.021 0.000 1.342 82 G CA -0.930 44.198 45.100 0.046 0.000 0.866 82 G HN 0.621 nan 8.290 nan 0.000 0.534 83 R N -0.208 120.303 120.500 0.019 0.000 2.308 83 R HA 0.388 4.726 4.340 -0.004 0.000 0.325 83 R C 0.271 176.568 176.300 -0.006 0.000 1.161 83 R CA -0.439 55.661 56.100 -0.001 0.000 1.022 83 R CB 0.770 31.065 30.300 -0.008 0.000 1.091 83 R HN 0.390 nan 8.270 nan 0.000 0.497 84 V N 6.113 126.024 119.914 -0.005 0.000 2.403 84 V HA -0.016 4.101 4.120 -0.004 0.000 0.265 84 V C 1.564 177.647 176.094 -0.019 0.000 1.034 84 V CA 0.343 62.638 62.300 -0.009 0.000 1.036 84 V CB -0.007 31.813 31.823 -0.004 0.000 1.032 84 V HN 0.726 nan 8.190 nan 0.000 0.478 85 I N 2.040 122.593 120.570 -0.028 0.000 3.883 85 I HA 0.615 4.783 4.170 -0.004 0.000 0.326 85 I C 0.806 176.902 176.117 -0.035 0.000 1.283 85 I CA 0.262 61.540 61.300 -0.035 0.000 1.161 85 I CB 0.269 38.240 38.000 -0.049 0.000 1.012 85 I HN 0.573 nan 8.210 nan 0.000 0.421 86 G N 1.283 110.067 108.800 -0.026 0.000 2.702 86 G HA2 0.588 4.546 3.960 -0.004 0.000 0.296 86 G HA3 0.588 4.546 3.960 -0.004 0.000 0.296 86 G C -1.537 173.362 174.900 -0.002 0.000 1.463 86 G CA -0.963 44.127 45.100 -0.018 0.000 0.890 86 G HN 0.118 nan 8.290 nan 0.000 0.534 87 R N 0.811 121.313 120.500 0.004 0.000 2.502 87 R HA 0.533 4.871 4.340 -0.004 0.000 0.300 87 R C -0.995 175.317 176.300 0.019 0.000 0.984 87 R CA -0.698 55.408 56.100 0.010 0.000 0.882 87 R CB 2.186 32.487 30.300 0.002 0.000 1.180 87 R HN 0.365 nan 8.270 nan 0.000 0.444 88 L N 2.528 123.769 121.223 0.030 0.000 2.341 88 L HA 0.434 4.771 4.340 -0.004 0.000 0.278 88 L C 0.036 176.919 176.870 0.021 0.000 1.005 88 L CA -0.790 54.072 54.840 0.037 0.000 0.818 88 L CB 2.044 44.146 42.059 0.071 0.000 1.259 88 L HN 0.529 nan 8.230 nan 0.000 0.418 89 N N 2.616 121.323 118.700 0.012 0.000 2.503 89 N HA 0.448 5.185 4.740 -0.004 0.000 0.267 89 N C -0.904 174.599 175.510 -0.011 0.000 1.214 89 N CA -0.464 52.583 53.050 -0.004 0.000 0.959 89 N CB 1.407 39.888 38.487 -0.011 0.000 1.142 89 N HN 0.377 nan 8.380 nan 0.000 0.455 90 I N 0.793 121.344 120.570 -0.033 0.000 2.378 90 I HA 0.182 4.349 4.170 -0.004 0.000 0.291 90 I C -0.253 175.790 176.117 -0.125 0.000 0.992 90 I CA -0.274 60.991 61.300 -0.058 0.000 1.154 90 I CB 1.667 39.642 38.000 -0.042 0.000 1.315 90 I HN 0.356 nan 8.210 nan 0.000 0.448 91 S N 5.760 121.387 115.700 -0.122 0.000 2.594 91 S HA 0.382 4.849 4.470 -0.004 0.000 0.296 91 S C -0.132 174.374 174.600 -0.156 0.000 1.124 91 S CA -0.571 57.541 58.200 -0.148 0.000 1.011 91 S CB 0.579 63.733 63.200 -0.077 0.000 1.016 91 S HN 0.685 nan 8.310 nan 0.000 0.485 92 K N 3.156 123.410 120.400 -0.244 0.000 3.160 92 K HA -0.209 4.108 4.320 -0.004 0.000 0.280 92 K C -0.906 175.674 176.600 -0.034 0.000 1.154 92 K CA 0.972 57.179 56.287 -0.133 0.000 0.822 92 K CB -1.835 30.655 32.500 -0.016 0.000 1.239 92 K HN 0.866 nan 8.250 nan 0.000 0.489 93 Y N -3.318 116.996 120.300 0.024 0.000 4.177 93 Y HA -0.298 4.250 4.550 -0.003 0.000 0.227 93 Y C 0.362 176.274 175.900 0.021 0.000 1.154 93 Y CA 0.867 58.979 58.100 0.020 0.000 1.887 93 Y CB -2.131 36.342 38.460 0.022 0.000 1.594 93 Y HN 0.283 nan 8.280 nan 0.000 0.668 94 V N -2.130 117.830 119.914 0.077 0.000 3.167 94 V HA 0.884 5.002 4.120 -0.004 0.000 0.310 94 V C 0.115 176.229 176.094 0.033 0.000 1.207 94 V CA -1.211 61.129 62.300 0.067 0.000 1.059 94 V CB 2.934 34.795 31.823 0.062 0.000 1.079 94 V HN 0.352 nan 8.190 nan 0.000 0.446 95 I N -0.946 119.645 120.570 0.034 0.000 2.603 95 I HA 0.743 4.911 4.170 -0.004 0.000 0.300 95 I C 0.222 176.372 176.117 0.055 0.000 1.017 95 I CA -0.485 60.834 61.300 0.033 0.000 1.098 95 I CB 2.067 40.075 38.000 0.014 0.000 1.279 95 I HN 0.752 nan 8.210 nan 0.000 0.437 96 S N 3.005 118.743 115.700 0.063 0.000 2.516 96 S HA 0.006 4.473 4.470 -0.004 0.000 0.282 96 S C 1.021 175.699 174.600 0.129 0.000 1.286 96 S CA 0.052 58.297 58.200 0.075 0.000 1.066 96 S CB 0.327 63.564 63.200 0.061 0.000 0.884 96 S HN 0.912 nan 8.310 nan 0.000 0.491 97 E N 3.056 123.332 120.200 0.127 0.000 2.077 97 E HA -0.195 4.152 4.350 -0.004 0.000 0.193 97 E C 1.894 178.612 176.600 0.198 0.000 0.989 97 E CA 0.959 57.477 56.400 0.196 0.000 0.800 97 E CB -0.139 29.628 29.700 0.111 0.000 0.746 97 E HN 0.822 nan 8.360 nan 0.000 0.452 98 Q N 0.831 120.703 119.800 0.119 0.000 2.030 98 Q HA -0.233 4.104 4.340 -0.004 0.000 0.204 98 Q C 1.838 177.895 176.000 0.095 0.000 0.986 98 Q CA 1.833 57.690 55.803 0.091 0.000 0.843 98 Q CB -0.074 28.697 28.738 0.055 0.000 0.904 98 Q HN 0.422 nan 8.270 nan 0.000 0.420 99 E N -0.596 119.663 120.200 0.098 0.000 2.118 99 E HA -0.176 4.172 4.350 -0.004 0.000 0.195 99 E C 0.739 177.405 176.600 0.111 0.000 0.992 99 E CA 0.487 56.938 56.400 0.085 0.000 0.804 99 E CB -0.237 29.510 29.700 0.079 0.000 0.741 99 E HN 0.248 nan 8.360 nan 0.000 0.458 103 I N 1.850 122.347 120.570 -0.121 0.000 2.585 103 I HA -0.037 4.131 4.170 -0.004 0.000 0.254 103 I C 2.125 178.123 176.117 -0.197 0.000 1.129 103 I CA 0.929 62.139 61.300 -0.151 0.000 1.455 103 I CB 0.424 38.325 38.000 -0.164 0.000 1.111 103 I HN 0.076 nan 8.210 nan 0.000 0.433 104 V N -1.451 118.282 119.914 -0.302 0.000 3.510 104 V HA -0.029 4.088 4.120 -0.004 0.000 0.270 104 V C 2.204 178.258 176.094 -0.068 0.000 1.201 104 V CA 1.189 63.346 62.300 -0.239 0.000 1.166 104 V CB -1.011 30.590 31.823 -0.371 0.000 0.825 104 V HN 0.447 nan 8.190 nan 0.000 0.484 105 S N 1.812 117.477 115.700 -0.059 0.000 2.414 105 S HA -0.194 4.274 4.470 -0.004 0.000 0.227 105 S C 1.790 176.385 174.600 -0.008 0.000 1.022 105 S CA 0.864 59.061 58.200 -0.004 0.000 0.958 105 S CB -0.649 62.544 63.200 -0.013 0.000 0.797 105 S HN 0.858 nan 8.310 nan 0.000 0.493 106 Q N 0.812 120.589 119.800 -0.038 0.000 2.408 106 Q HA 0.318 4.656 4.340 -0.004 0.000 0.214 106 Q C -0.069 175.891 176.000 -0.067 0.000 0.957 106 Q CA 0.072 55.847 55.803 -0.047 0.000 0.965 106 Q CB -0.539 28.169 28.738 -0.052 0.000 0.991 106 Q HN 0.501 nan 8.270 nan 0.000 0.505 107 L N 0.743 121.927 121.223 -0.065 0.000 2.346 107 L HA 0.613 4.950 4.340 -0.004 0.000 0.274 107 L C -0.383 176.294 176.870 -0.322 0.000 1.007 107 L CA -0.964 53.788 54.840 -0.146 0.000 0.818 107 L CB 1.848 43.871 42.059 -0.061 0.000 1.284 107 L HN -0.043 nan 8.230 nan 0.000 0.424 108 K N 0.406 120.539 120.400 -0.446 0.000 2.318 108 K HA 0.416 4.734 4.320 -0.004 0.000 0.265 108 K C -1.357 174.878 176.600 -0.607 0.000 1.055 108 K CA -0.689 55.244 56.287 -0.591 0.000 0.896 108 K CB 1.077 33.413 32.500 -0.274 0.000 1.479 108 K HN 0.419 nan 8.250 nan 0.000 0.449 109 D N 0.186 120.327 120.400 -0.432 0.000 2.718 109 D HA -0.187 4.451 4.640 -0.004 0.000 0.242 109 D C -1.080 175.062 176.300 -0.265 0.000 1.123 109 D CA 0.840 54.683 54.000 -0.262 0.000 0.690 109 D CB -1.261 39.429 40.800 -0.183 0.000 1.059 109 D HN 0.296 nan 8.370 nan 0.000 0.429 110 Y N -0.610 119.672 120.300 -0.029 0.000 2.357 110 Y HA 0.422 4.970 4.550 -0.005 0.000 0.340 110 Y C -1.003 174.882 175.900 -0.025 0.000 1.260 110 Y CA -1.807 56.275 58.100 -0.030 0.000 1.425 110 Y CB -0.269 38.176 38.460 -0.024 0.000 1.326 110 Y HN -0.023 nan 8.280 nan 0.000 0.580 111 P HA 0.313 nan 4.420 nan 0.000 0.274 111 P C -1.198 176.161 177.300 0.099 0.000 1.246 111 P CA -0.316 62.866 63.100 0.137 0.000 0.795 111 P CB 0.780 32.511 31.700 0.053 0.000 1.006 112 V N 1.761 121.731 119.914 0.094 0.000 2.914 112 V HA 0.348 4.466 4.120 -0.004 0.000 0.314 112 V C -0.247 175.839 176.094 -0.014 0.000 1.084 112 V CA -0.794 61.528 62.300 0.036 0.000 0.963 112 V CB 2.166 34.042 31.823 0.088 0.000 1.025 112 V HN 0.355 nan 8.190 nan 0.000 0.432 113 I N 3.011 123.549 120.570 -0.052 0.000 2.315 113 I HA 0.306 4.473 4.170 -0.004 0.000 0.291 113 I C 0.323 176.464 176.117 0.039 0.000 1.006 113 I CA 0.249 61.540 61.300 -0.014 0.000 1.265 113 I CB 0.708 38.628 38.000 -0.133 0.000 1.387 113 I HN 0.732 nan 8.210 nan 0.000 0.475 114 N N 8.329 127.082 118.700 0.088 0.000 2.898 114 N HA 0.335 5.073 4.740 -0.004 0.000 0.245 114 N C -2.675 172.859 175.510 0.040 0.000 1.185 114 N CA -1.430 51.634 53.050 0.023 0.000 0.879 114 N CB 1.107 39.578 38.487 -0.026 0.000 1.157 114 N HN 0.200 nan 8.380 nan 0.000 0.503 115 P HA 0.058 nan 4.420 nan 0.000 0.271 115 P C -0.892 176.305 177.300 -0.170 0.000 1.226 115 P CA -0.100 63.016 63.100 0.026 0.000 0.765 115 P CB 1.252 32.888 31.700 -0.107 0.000 0.835 116 V N 5.620 125.414 119.914 -0.200 0.000 2.409 116 V HA 0.382 4.499 4.120 -0.004 0.000 0.291 116 V C 0.082 176.074 176.094 -0.171 0.000 1.020 116 V CA -0.454 61.631 62.300 -0.359 0.000 0.848 116 V CB 1.140 32.428 31.823 -0.892 0.000 0.990 116 V HN 0.339 nan 8.190 nan 0.000 0.430 117 L N 3.729 124.834 121.223 -0.196 0.000 2.346 117 L HA 0.847 5.185 4.340 -0.004 0.000 0.274 117 L C 1.054 177.893 176.870 -0.052 0.000 1.007 117 L CA -0.323 54.433 54.840 -0.140 0.000 0.818 117 L CB 1.777 43.584 42.059 -0.420 0.000 1.284 117 L HN 0.837 nan 8.230 nan 0.000 0.424 118 G N 1.491 110.316 108.800 0.042 0.000 2.157 118 G HA2 -0.274 3.683 3.960 -0.004 0.000 0.239 118 G HA3 -0.274 3.683 3.960 -0.004 0.000 0.239 118 G C 0.490 175.240 174.900 -0.251 0.000 0.982 118 G CA 0.322 45.324 45.100 -0.164 0.000 0.650 118 G HN 0.579 nan 8.290 nan 0.000 0.527 119 L N 1.595 122.805 121.223 -0.022 0.000 2.043 119 L HA -0.071 4.267 4.340 -0.004 0.000 0.212 119 L C 2.871 179.725 176.870 -0.026 0.000 1.075 119 L CA 3.045 57.917 54.840 0.054 0.000 0.752 119 L CB -0.488 41.719 42.059 0.246 0.000 0.891 119 L HN 0.642 nan 8.230 nan 0.000 0.432 120 H N -1.091 118.028 119.070 0.081 0.000 2.489 120 H HA -0.168 4.386 4.556 -0.003 0.000 0.295 120 H C 1.781 177.098 175.328 -0.018 0.000 1.082 120 H CA 1.431 57.492 56.048 0.022 0.000 1.295 120 H CB -0.523 29.241 29.762 0.004 0.000 1.380 120 H HN 0.447 nan 8.280 nan 0.000 0.548 121 K N 0.754 120.946 120.400 -0.348 0.000 2.057 121 K HA 0.017 4.335 4.320 -0.004 0.000 0.206 121 K C 2.613 179.106 176.600 -0.180 0.000 1.050 121 K CA 0.974 57.141 56.287 -0.200 0.000 0.935 121 K CB 0.074 32.463 32.500 -0.185 0.000 0.715 121 K HN 0.215 nan 8.250 nan 0.000 0.439 122 L N 0.845 121.995 121.223 -0.121 0.000 2.083 122 L HA -0.181 4.157 4.340 -0.004 0.000 0.209 122 L C 2.335 179.096 176.870 -0.181 0.000 1.083 122 L CA 1.149 55.935 54.840 -0.090 0.000 0.752 122 L CB -0.436 41.654 42.059 0.052 0.000 0.899 122 L HN 0.175 nan 8.230 nan 0.000 0.433 123 I N -0.670 119.834 120.570 -0.110 0.000 2.286 123 I HA -0.258 3.909 4.170 -0.004 0.000 0.245 123 I C 2.426 178.396 176.117 -0.245 0.000 1.104 123 I CA 0.768 62.019 61.300 -0.082 0.000 1.397 123 I CB -0.109 37.900 38.000 0.015 0.000 1.072 123 I HN 0.204 nan 8.210 nan 0.000 0.417 124 L N 0.582 121.590 121.223 -0.358 0.000 2.131 124 L HA -0.143 4.195 4.340 -0.004 0.000 0.210 124 L C 2.122 178.627 176.870 -0.608 0.000 1.092 124 L CA 1.855 56.290 54.840 -0.674 0.000 0.759 124 L CB -0.315 41.534 42.059 -0.349 0.000 0.903 124 L HN 0.143 nan 8.230 nan 0.000 0.435 125 L N -1.123 119.786 121.223 -0.524 0.000 2.202 125 L HA 0.192 4.529 4.340 -0.004 0.000 0.205 125 L C 1.500 177.976 176.870 -0.656 0.000 1.083 125 L CA 0.326 54.790 54.840 -0.628 0.000 0.790 125 L CB -0.841 40.658 42.059 -0.932 0.000 0.942 125 L HN 0.348 nan 8.230 nan 0.000 0.452 126 G N 0.213 108.627 108.800 -0.643 0.000 2.599 126 G HA2 0.179 4.137 3.960 -0.004 0.000 0.264 126 G HA3 0.179 4.137 3.960 -0.004 0.000 0.264 126 G C -0.282 174.655 174.900 0.063 0.000 1.200 126 G CA -0.451 44.566 45.100 -0.139 0.000 0.896 126 G HN 0.330 nan 8.290 nan 0.000 0.536 127 N N -1.605 117.195 118.700 0.167 0.000 2.364 127 N HA 0.160 4.898 4.740 -0.004 0.000 0.264 127 N C 1.300 176.896 175.510 0.143 0.000 1.263 127 N CA 0.139 53.292 53.050 0.172 0.000 0.959 127 N CB 0.049 38.667 38.487 0.219 0.000 1.204 127 N HN 0.326 nan 8.380 nan 0.000 0.550 128 T N -1.346 113.253 114.554 0.075 0.000 2.720 128 T HA -0.114 4.233 4.350 -0.004 0.000 0.268 128 T C 1.113 175.730 174.700 -0.139 0.000 1.037 128 T CA 1.416 63.462 62.100 -0.091 0.000 1.144 128 T CB -0.607 68.104 68.868 -0.261 0.000 0.864 128 T HN 0.417 nan 8.240 nan 0.000 0.444 129 F N 1.263 121.236 119.950 0.039 0.000 2.186 129 F HA 0.121 4.646 4.527 -0.004 0.000 0.299 129 F C 2.536 178.364 175.800 0.047 0.000 1.090 129 F CA 1.056 59.077 58.000 0.035 0.000 1.307 129 F CB -0.347 38.672 39.000 0.031 0.000 1.019 129 F HN 0.296 nan 8.300 nan 0.000 0.489 130 E N 0.106 120.453 120.200 0.245 0.000 2.152 130 E HA -0.154 4.194 4.350 -0.004 0.000 0.192 130 E C 1.733 178.413 176.600 0.133 0.000 0.983 130 E CA 0.982 57.497 56.400 0.192 0.000 0.818 130 E CB -0.387 29.459 29.700 0.244 0.000 0.758 130 E HN 0.560 nan 8.360 nan 0.000 0.467 131 N N 0.816 119.574 118.700 0.097 0.000 2.084 131 N HA -0.148 4.590 4.740 -0.004 0.000 0.190 131 N C 1.943 177.475 175.510 0.035 0.000 1.030 131 N CA 0.868 53.953 53.050 0.058 0.000 0.849 131 N CB -0.089 38.423 38.487 0.043 0.000 1.012 131 N HN 0.083 nan 8.380 nan 0.000 0.423 132 I N 1.417 121.999 120.570 0.019 0.000 2.226 132 I HA -0.246 3.922 4.170 -0.004 0.000 0.245 132 I C 1.669 177.802 176.117 0.026 0.000 1.100 132 I CA 0.859 62.162 61.300 0.005 0.000 1.374 132 I CB -0.291 37.702 38.000 -0.012 0.000 1.057 132 I HN 0.184 nan 8.210 nan 0.000 0.413 133 N N 0.523 119.258 118.700 0.058 0.000 2.166 133 N HA -0.124 4.613 4.740 -0.004 0.000 0.186 133 N C 1.922 177.458 175.510 0.043 0.000 1.019 133 N CA 1.081 54.163 53.050 0.055 0.000 0.856 133 N CB -0.472 38.062 38.487 0.079 0.000 0.993 133 N HN 0.178 nan 8.380 nan 0.000 0.426 134 V N 0.734 120.680 119.914 0.054 0.000 2.295 134 V HA -0.166 3.951 4.120 -0.004 0.000 0.246 134 V C 2.419 178.523 176.094 0.016 0.000 1.049 134 V CA 1.164 63.495 62.300 0.051 0.000 1.024 134 V CB -0.519 31.340 31.823 0.059 0.000 0.648 134 V HN 0.062 nan 8.190 nan 0.000 0.447 135 V N -0.323 119.589 119.914 -0.003 0.000 2.343 135 V HA -0.164 3.954 4.120 -0.004 0.000 0.247 135 V C 1.630 177.697 176.094 -0.045 0.000 1.051 135 V CA 1.511 63.789 62.300 -0.037 0.000 1.036 135 V CB -0.532 31.269 31.823 -0.036 0.000 0.654 135 V HN 0.510 nan 8.190 nan 0.000 0.451 139 S N 1.028 116.672 115.700 -0.093 0.000 2.423 139 S HA -0.138 4.329 4.470 -0.004 0.000 0.231 139 S C 1.475 176.003 174.600 -0.121 0.000 1.014 139 S CA 1.649 59.793 58.200 -0.092 0.000 0.965 139 S CB -0.458 62.692 63.200 -0.083 0.000 0.785 139 S HN 0.579 nan 8.310 nan 0.000 0.495 140 N N 1.070 119.639 118.700 -0.218 0.000 2.272 140 N HA -0.057 4.680 4.740 -0.004 0.000 0.185 140 N C 0.718 175.960 175.510 -0.446 0.000 1.014 140 N CA 1.285 54.102 53.050 -0.389 0.000 0.870 140 N CB -0.423 37.688 38.487 -0.627 0.000 0.975 140 N HN 0.619 nan 8.380 nan 0.000 0.433 141 Y N 0.031 120.326 120.300 -0.008 0.000 2.478 141 Y HA 0.228 4.775 4.550 -0.004 0.000 0.261 141 Y C 0.762 176.660 175.900 -0.004 0.000 1.127 141 Y CA -0.460 57.647 58.100 0.011 0.000 1.288 141 Y CB -0.023 38.465 38.460 0.046 0.000 1.084 141 Y HN -0.289 nan 8.280 nan 0.000 0.530 142 V N 0.963 120.923 119.914 0.077 0.000 2.617 142 V HA 0.210 4.328 4.120 -0.004 0.000 0.304 142 V C 1.306 177.411 176.094 0.018 0.000 1.040 142 V CA 1.568 63.886 62.300 0.030 0.000 1.149 142 V CB 0.164 31.978 31.823 -0.015 0.000 0.914 142 V HN 0.718 nan 8.190 nan 0.000 0.487 143 G N 4.219 113.027 108.800 0.013 0.000 2.232 143 G HA2 -0.229 3.729 3.960 -0.004 0.000 0.226 143 G HA3 -0.229 3.729 3.960 -0.004 0.000 0.226 143 G C 0.317 175.219 174.900 0.002 0.000 0.996 143 G CA 0.053 45.155 45.100 0.003 0.000 0.626 143 G HN 0.911 nan 8.290 nan 0.000 0.509 144 R N 1.212 121.722 120.500 0.017 0.000 2.343 144 R HA 0.463 4.801 4.340 -0.004 0.000 0.326 144 R C 0.629 176.905 176.300 -0.041 0.000 1.055 144 R CA 0.250 56.347 56.100 -0.005 0.000 0.961 144 R CB 0.576 30.895 30.300 0.032 0.000 0.978 144 R HN 0.386 nan 8.270 nan 0.000 0.443 145 E N 2.299 122.465 120.200 -0.055 0.000 2.515 145 E HA -0.186 4.161 4.350 -0.004 0.000 0.201 145 E C 0.811 177.351 176.600 -0.101 0.000 1.071 145 E CA 1.066 57.432 56.400 -0.057 0.000 0.880 145 E CB 0.158 29.837 29.700 -0.036 0.000 0.828 145 E HN 0.807 nan 8.360 nan 0.000 0.540 146 E N 1.612 121.686 120.200 -0.210 0.000 2.409 146 E HA -0.120 4.228 4.350 -0.004 0.000 0.198 146 E C 1.080 177.581 176.600 -0.166 0.000 1.024 146 E CA 0.434 56.584 56.400 -0.417 0.000 0.861 146 E CB 0.005 29.156 29.700 -0.914 0.000 0.788 146 E HN -0.000 nan 8.360 nan 0.000 0.521 147 R N 0.438 120.885 120.500 -0.088 0.000 2.741 147 R HA 0.398 4.735 4.340 -0.004 0.000 0.274 147 R C -1.857 174.411 176.300 -0.054 0.000 1.029 147 R CA -0.854 55.224 56.100 -0.036 0.000 0.880 147 R CB 0.312 30.596 30.300 -0.026 0.000 1.264 147 R HN 0.062 nan 8.270 nan 0.000 0.465 148 I N 1.379 121.905 120.570 -0.074 0.000 2.439 148 I HA 0.510 4.677 4.170 -0.004 0.000 0.285 148 I C -0.168 175.801 176.117 -0.247 0.000 1.021 148 I CA -0.968 60.224 61.300 -0.179 0.000 1.091 148 I CB 1.917 39.815 38.000 -0.170 0.000 1.242 148 I HN 0.801 nan 8.210 nan 0.000 0.439 149 A N 6.586 129.241 122.820 -0.274 0.000 2.306 149 A HA 0.778 5.096 4.320 -0.004 0.000 0.314 149 A C -1.095 176.270 177.584 -0.364 0.000 1.164 149 A CA -0.159 51.769 52.037 -0.182 0.000 0.822 149 A CB 0.325 19.341 19.000 0.026 0.000 1.130 149 A HN 0.553 nan 8.150 nan 0.000 0.496 150 F N 1.646 121.614 119.950 0.030 0.000 2.430 150 F HA 0.338 4.862 4.527 -0.005 0.000 0.362 150 F C -0.881 175.025 175.800 0.177 0.000 1.103 150 F CA -0.152 57.915 58.000 0.112 0.000 1.045 150 F CB 1.185 40.312 39.000 0.211 0.000 1.276 150 F HN 0.509 nan 8.300 nan 0.000 0.444 151 Y N 3.363 123.788 120.300 0.209 0.000 2.556 151 Y HA 0.263 4.811 4.550 -0.004 0.000 0.352 151 Y C -0.268 175.807 175.900 0.293 0.000 1.006 151 Y CA -0.672 57.565 58.100 0.229 0.000 1.277 151 Y CB -0.006 38.523 38.460 0.116 0.000 1.136 151 Y HN 0.348 nan 8.280 nan 0.000 0.523 152 F N 3.998 124.138 119.950 0.316 0.000 2.434 152 F HA 0.339 4.864 4.527 -0.003 0.000 0.358 152 F C 0.246 176.374 175.800 0.547 0.000 1.136 152 F CA -0.704 57.572 58.000 0.460 0.000 1.157 152 F CB 0.275 39.508 39.000 0.388 0.000 1.167 152 F HN 0.185 nan 8.300 nan 0.000 0.539 153 V N 1.696 121.894 119.914 0.473 0.000 2.656 153 V HA 0.501 4.618 4.120 -0.004 0.000 0.307 153 V C -0.322 175.458 176.094 -0.523 0.000 1.051 153 V CA -1.110 61.314 62.300 0.206 0.000 0.893 153 V CB 1.858 33.791 31.823 0.184 0.000 0.999 153 V HN 0.623 nan 8.190 nan 0.000 0.426 154 N N 3.448 121.564 118.700 -0.974 0.000 2.402 154 N HA 0.150 4.888 4.740 -0.004 0.000 0.259 154 N C 1.070 176.270 175.510 -0.517 0.000 1.167 154 N CA 0.232 52.588 53.050 -1.157 0.000 0.949 154 N CB 0.780 38.589 38.487 -1.130 0.000 1.212 154 N HN 0.937 nan 8.380 nan 0.000 0.493 155 R N 3.799 124.075 120.500 -0.374 0.000 2.096 155 R HA -0.173 4.165 4.340 -0.004 0.000 0.240 155 R C 0.912 177.143 176.300 -0.115 0.000 1.139 155 R CA 1.635 57.634 56.100 -0.168 0.000 0.952 155 R CB 0.069 30.304 30.300 -0.108 0.000 0.854 155 R HN 0.546 nan 8.270 nan 0.000 0.436 156 N N 0.053 118.681 118.700 -0.122 0.000 2.166 156 N HA -0.133 4.605 4.740 -0.004 0.000 0.186 156 N C 1.805 177.288 175.510 -0.046 0.000 1.019 156 N CA 1.262 54.272 53.050 -0.067 0.000 0.856 156 N CB -0.307 38.146 38.487 -0.056 0.000 0.993 156 N HN 0.086 nan 8.380 nan 0.000 0.426 157 V N 1.796 121.662 119.914 -0.080 0.000 2.287 157 V HA -0.186 3.932 4.120 -0.004 0.000 0.248 157 V C 2.250 178.366 176.094 0.037 0.000 1.053 157 V CA 1.287 63.574 62.300 -0.022 0.000 1.027 157 V CB -0.335 31.469 31.823 -0.032 0.000 0.646 157 V HN 0.228 nan 8.190 nan 0.000 0.447 158 I N -0.288 120.296 120.570 0.024 0.000 2.193 158 I HA -0.208 3.960 4.170 -0.004 0.000 0.240 158 I C 2.586 178.737 176.117 0.057 0.000 1.084 158 I CA 1.827 63.165 61.300 0.063 0.000 1.365 158 I CB -0.407 37.618 38.000 0.042 0.000 1.064 158 I HN 0.373 nan 8.210 nan 0.000 0.410 159 E N 1.649 121.859 120.200 0.017 0.000 2.110 159 E HA -0.227 4.121 4.350 -0.004 0.000 0.193 159 E C 1.962 178.566 176.600 0.008 0.000 0.988 159 E CA 1.268 57.671 56.400 0.004 0.000 0.804 159 E CB 0.147 29.841 29.700 -0.010 0.000 0.745 159 E HN 0.388 nan 8.360 nan 0.000 0.458 160 K N -1.187 119.227 120.400 0.022 0.000 2.365 160 K HA -0.076 4.241 4.320 -0.004 0.000 0.197 160 K C 1.820 178.448 176.600 0.047 0.000 1.042 160 K CA 0.879 57.180 56.287 0.024 0.000 0.987 160 K CB 0.006 32.520 32.500 0.024 0.000 0.779 160 K HN 0.205 nan 8.250 nan 0.000 0.484 161 H N -0.364 118.696 119.070 -0.017 0.000 2.418 161 H HA 0.173 4.726 4.556 -0.004 0.000 0.300 161 H C -0.250 175.065 175.328 -0.022 0.000 1.041 161 H CA 0.720 56.758 56.048 -0.017 0.000 1.364 161 H CB 0.734 30.487 29.762 -0.015 0.000 1.439 161 H HN -0.057 nan 8.280 nan 0.000 0.540 162 S N -0.629 115.020 115.700 -0.085 0.000 2.357 162 S HA 0.190 4.658 4.470 -0.004 0.000 0.209 162 S C 0.567 175.138 174.600 -0.048 0.000 0.981 162 S CA -0.011 58.112 58.200 -0.128 0.000 1.106 162 S CB 0.331 63.449 63.200 -0.138 0.000 1.266 162 S HN 0.346 nan 8.310 nan 0.000 0.410 163 S N 4.348 120.018 115.700 -0.049 0.000 2.380 163 S HA -0.029 4.438 4.470 -0.004 0.000 0.229 163 S C -1.029 173.552 174.600 -0.033 0.000 1.043 163 S CA 2.021 60.202 58.200 -0.033 0.000 1.038 163 S CB -0.636 62.543 63.200 -0.034 0.000 0.872 163 S HN 0.660 nan 8.310 nan 0.000 0.456 164 P HA -0.056 nan 4.420 nan 0.000 0.216 164 P C 1.279 178.557 177.300 -0.037 0.000 1.150 164 P CA 0.824 63.897 63.100 -0.045 0.000 0.837 164 P CB -0.064 31.600 31.700 -0.060 0.000 0.786 165 I N -1.340 119.211 120.570 -0.031 0.000 2.252 165 I HA -0.162 4.006 4.170 -0.004 0.000 0.245 165 I C 2.181 178.289 176.117 -0.014 0.000 1.102 165 I CA 1.170 62.459 61.300 -0.018 0.000 1.385 165 I CB -1.551 36.452 38.000 0.006 0.000 1.064 165 I HN -0.004 nan 8.210 nan 0.000 0.414 166 L N 1.260 122.478 121.223 -0.009 0.000 2.012 166 L HA -0.222 4.116 4.340 -0.004 0.000 0.210 166 L C 2.147 179.007 176.870 -0.018 0.000 1.073 166 L CA 1.978 56.812 54.840 -0.010 0.000 0.748 166 L CB -0.889 41.165 42.059 -0.008 0.000 0.891 166 L HN 0.215 nan 8.230 nan 0.000 0.431 167 D N -0.671 119.716 120.400 -0.021 0.000 2.117 167 D HA -0.198 4.440 4.640 -0.004 0.000 0.197 167 D C 2.318 178.601 176.300 -0.027 0.000 0.987 167 D CA 1.619 55.606 54.000 -0.022 0.000 0.829 167 D CB -0.036 40.750 40.800 -0.023 0.000 0.961 167 D HN 0.378 nan 8.370 nan 0.000 0.460 168 L N 0.551 121.756 121.223 -0.031 0.000 2.046 168 L HA -0.151 4.187 4.340 -0.004 0.000 0.208 168 L C 2.700 179.544 176.870 -0.043 0.000 1.077 168 L CA 0.576 55.395 54.840 -0.036 0.000 0.747 168 L CB -0.325 41.712 42.059 -0.037 0.000 0.896 168 L HN 0.040 nan 8.230 nan 0.000 0.432 169 L N -0.408 120.788 121.223 -0.044 0.000 2.012 169 L HA -0.251 4.087 4.340 -0.004 0.000 0.210 169 L C 2.609 179.444 176.870 -0.059 0.000 1.073 169 L CA 1.504 56.306 54.840 -0.062 0.000 0.748 169 L CB -0.395 41.634 42.059 -0.050 0.000 0.891 169 L HN 0.323 nan 8.230 nan 0.000 0.431 170 E N -0.619 119.558 120.200 -0.037 0.000 2.204 170 E HA -0.276 4.071 4.350 -0.004 0.000 0.195 170 E C 1.954 178.537 176.600 -0.029 0.000 0.990 170 E CA 1.023 57.407 56.400 -0.027 0.000 0.821 170 E CB -0.016 29.675 29.700 -0.014 0.000 0.750 170 E HN 0.498 nan 8.360 nan 0.000 0.477 171 E N 0.857 121.038 120.200 -0.032 0.000 2.072 171 E HA -0.142 4.206 4.350 -0.004 0.000 0.190 171 E C 2.213 178.791 176.600 -0.037 0.000 0.982 171 E CA 1.372 57.755 56.400 -0.030 0.000 0.803 171 E CB 0.228 29.910 29.700 -0.029 0.000 0.755 171 E HN 0.220 nan 8.360 nan 0.000 0.453 172 V N -0.133 119.750 119.914 -0.052 0.000 2.871 172 V HA 0.013 4.131 4.120 -0.004 0.000 0.256 172 V C 1.424 177.478 176.094 -0.067 0.000 1.082 172 V CA 0.568 62.831 62.300 -0.061 0.000 1.105 172 V CB -0.820 30.956 31.823 -0.077 0.000 0.713 172 V HN 0.143 nan 8.190 nan 0.000 0.473 173 V N -0.156 119.715 119.914 -0.072 0.000 3.214 173 V HA 0.477 4.595 4.120 -0.004 0.000 0.306 173 V C 1.529 177.602 176.094 -0.036 0.000 1.078 173 V CA 0.569 62.827 62.300 -0.070 0.000 1.077 173 V CB 0.712 32.487 31.823 -0.080 0.000 1.121 173 V HN 0.514 nan 8.190 nan 0.000 0.468 174 T N -1.517 113.021 114.554 -0.027 0.000 3.040 174 T HA 0.263 4.610 4.350 -0.004 0.000 0.252 174 T C 0.793 175.511 174.700 0.031 0.000 1.064 174 T CA 0.579 62.679 62.100 0.000 0.000 1.110 174 T CB -0.013 68.857 68.868 0.003 0.000 0.921 174 T HN 0.697 nan 8.240 nan 0.000 0.480 175 S N 0.187 115.907 115.700 0.035 0.000 2.549 175 S HA 0.736 5.203 4.470 -0.004 0.000 0.280 175 S C -1.263 173.382 174.600 0.076 0.000 1.109 175 S CA -0.840 57.418 58.200 0.095 0.000 0.905 175 S CB 1.710 65.046 63.200 0.225 0.000 1.081 175 S HN 0.357 nan 8.310 nan 0.000 0.477 176 I N 2.929 123.559 120.570 0.099 0.000 2.499 176 I HA 0.465 4.632 4.170 -0.004 0.000 0.288 176 I C -1.190 175.000 176.117 0.122 0.000 1.048 176 I CA -0.514 60.838 61.300 0.086 0.000 1.062 176 I CB 1.521 39.552 38.000 0.053 0.000 1.238 176 I HN 0.299 nan 8.210 nan 0.000 0.426 177 L N 5.613 126.916 121.223 0.134 0.000 2.346 177 L HA 0.589 4.927 4.340 -0.004 0.000 0.274 177 L C -0.414 176.518 176.870 0.102 0.000 1.007 177 L CA -0.563 54.368 54.840 0.152 0.000 0.818 177 L CB 2.223 44.420 42.059 0.231 0.000 1.284 177 L HN 0.588 nan 8.230 nan 0.000 0.424 178 E N 3.156 123.410 120.200 0.090 0.000 2.216 178 E HA 0.407 4.755 4.350 -0.004 0.000 0.260 178 E C -1.122 175.521 176.600 0.071 0.000 0.880 178 E CA -0.653 55.790 56.400 0.072 0.000 0.765 178 E CB 1.605 31.336 29.700 0.053 0.000 1.174 178 E HN 0.489 nan 8.360 nan 0.000 0.417 179 I N 4.732 125.350 120.570 0.081 0.000 2.436 179 I HA 0.107 4.275 4.170 -0.004 0.000 0.289 179 I C 0.652 176.803 176.117 0.055 0.000 1.083 179 I CA 0.199 61.539 61.300 0.067 0.000 1.372 179 I CB 0.556 38.607 38.000 0.084 0.000 1.408 179 I HN 0.537 nan 8.210 nan 0.000 0.516 180 T N 0.289 114.864 114.554 0.034 0.000 2.910 180 T HA 0.285 4.633 4.350 -0.004 0.000 0.287 180 T C 0.650 175.358 174.700 0.013 0.000 1.050 180 T CA -0.815 61.300 62.100 0.025 0.000 1.011 180 T CB 1.973 70.854 68.868 0.021 0.000 1.195 180 T HN 0.435 nan 8.240 nan 0.000 0.540 181 D N 0.825 121.231 120.400 0.009 0.000 2.178 181 D HA -0.076 4.561 4.640 -0.004 0.000 0.201 181 D C 2.127 178.424 176.300 -0.004 0.000 0.980 181 D CA 1.752 55.752 54.000 0.001 0.000 0.842 181 D CB -0.167 40.633 40.800 0.001 0.000 0.948 181 D HN 0.690 nan 8.370 nan 0.000 0.472 182 S N -0.658 115.041 115.700 -0.001 0.000 2.558 182 S HA 0.372 4.839 4.470 -0.004 0.000 0.217 182 S C 1.070 175.666 174.600 -0.006 0.000 0.975 182 S CA 0.378 58.576 58.200 -0.004 0.000 0.912 182 S CB 0.907 64.108 63.200 0.000 0.000 0.776 182 S HN 0.367 nan 8.310 nan 0.000 0.526 183 G N 0.658 109.455 108.800 -0.005 0.000 2.320 183 G HA2 0.193 4.150 3.960 -0.004 0.000 0.274 183 G HA3 0.193 4.150 3.960 -0.004 0.000 0.274 183 G C -1.645 173.259 174.900 0.007 0.000 1.324 183 G CA -0.844 44.250 45.100 -0.010 0.000 0.957 183 G HN 0.310 nan 8.290 nan 0.000 0.481 184 I N 1.314 121.895 120.570 0.018 0.000 2.312 184 I HA 0.397 4.565 4.170 -0.004 0.000 0.290 184 I C 0.216 176.374 176.117 0.069 0.000 1.008 184 I CA -0.550 60.782 61.300 0.054 0.000 1.226 184 I CB 1.270 39.321 38.000 0.085 0.000 1.371 184 I HN 0.268 nan 8.210 nan 0.000 0.468 185 I N 6.933 127.542 120.570 0.065 0.000 2.395 185 I HA 0.242 4.409 4.170 -0.004 0.000 0.289 185 I C 0.139 176.305 176.117 0.082 0.000 1.023 185 I CA -0.336 61.001 61.300 0.060 0.000 1.350 185 I CB 1.036 39.063 38.000 0.046 0.000 1.409 185 I HN 0.420 nan 8.210 nan 0.000 0.507 186 I N 7.349 127.965 120.570 0.076 0.000 2.276 186 I HA 0.132 4.299 4.170 -0.004 0.000 0.290 186 I C 1.104 177.260 176.117 0.065 0.000 1.109 186 I CA -0.178 61.175 61.300 0.089 0.000 1.229 186 I CB 0.279 38.322 38.000 0.072 0.000 1.452 186 I HN 0.640 nan 8.210 nan 0.000 0.497 187 K N 3.765 124.204 120.400 0.065 0.000 2.155 187 K HA -0.019 4.299 4.320 -0.004 0.000 0.203 187 K C 0.722 177.347 176.600 0.042 0.000 1.052 187 K CA 1.085 57.399 56.287 0.046 0.000 0.948 187 K CB 0.204 32.729 32.500 0.041 0.000 0.728 187 K HN 0.385 nan 8.250 nan 0.000 0.448 188 K N 0.025 120.458 120.400 0.055 0.000 2.527 188 K HA 0.289 4.607 4.320 -0.004 0.000 0.260 188 K C -1.735 174.904 176.600 0.065 0.000 0.937 188 K CA -0.529 55.785 56.287 0.047 0.000 0.826 188 K CB 2.284 34.805 32.500 0.036 0.000 1.359 188 K HN -0.069 nan 8.250 nan 0.000 0.434 189 S N 3.529 119.258 115.700 0.050 0.000 2.552 189 S HA 0.324 4.792 4.470 -0.004 0.000 0.272 189 S C 0.370 174.991 174.600 0.035 0.000 1.150 189 S CA -0.800 57.434 58.200 0.056 0.000 0.849 189 S CB 0.883 64.105 63.200 0.036 0.000 1.113 189 S HN 0.549 nan 8.310 nan 0.000 0.458 190 I N 1.795 122.388 120.570 0.038 0.000 2.439 190 I HA 0.042 4.210 4.170 -0.004 0.000 0.251 190 I C 0.851 176.973 176.117 0.009 0.000 1.139 190 I CA 1.246 62.560 61.300 0.023 0.000 1.438 190 I CB -0.932 37.085 38.000 0.029 0.000 1.085 190 I HN 0.553 nan 8.210 nan 0.000 0.427 191 K N 2.663 123.063 120.400 -0.001 0.000 2.273 191 K HA 0.065 4.383 4.320 -0.004 0.000 0.287 191 K C 0.496 177.091 176.600 -0.009 0.000 1.089 191 K CA -0.217 56.062 56.287 -0.013 0.000 0.909 191 K CB 0.708 33.187 32.500 -0.035 0.000 1.123 191 K HN 0.132 nan 8.250 nan 0.000 0.473 192 D N 2.253 122.650 120.400 -0.004 0.000 2.384 192 D HA -0.199 4.439 4.640 -0.004 0.000 0.222 192 D C 1.130 177.427 176.300 -0.004 0.000 0.976 192 D CA 0.848 54.847 54.000 -0.001 0.000 0.915 192 D CB 0.318 41.118 40.800 0.000 0.000 0.896 192 D HN 0.637 nan 8.370 nan 0.000 0.523 193 E N 0.922 121.116 120.200 -0.009 0.000 2.358 193 E HA -0.076 4.272 4.350 -0.004 0.000 0.195 193 E C 1.983 178.576 176.600 -0.012 0.000 1.010 193 E CA 0.318 56.712 56.400 -0.010 0.000 0.856 193 E CB 0.165 29.857 29.700 -0.014 0.000 0.795 193 E HN 0.488 nan 8.360 nan 0.000 0.504 194 I N -3.335 117.225 120.570 -0.016 0.000 4.154 194 I HA 0.408 4.576 4.170 -0.004 0.000 0.334 194 I C 0.565 176.682 176.117 -0.000 0.000 1.371 194 I CA -0.508 60.783 61.300 -0.015 0.000 1.110 194 I CB 0.542 38.518 38.000 -0.040 0.000 1.085 194 I HN -0.160 nan 8.210 nan 0.000 0.398 195 A N 1.910 124.732 122.820 0.004 0.000 2.524 195 A HA 0.465 4.782 4.320 -0.004 0.000 0.250 195 A C 1.497 179.090 177.584 0.015 0.000 1.078 195 A CA 0.828 52.873 52.037 0.014 0.000 0.761 195 A CB -0.634 18.373 19.000 0.013 0.000 1.012 195 A HN 1.153 nan 8.150 nan 0.000 0.500 196 G N 1.880 110.693 108.800 0.021 0.000 2.199 196 G HA2 -0.203 3.755 3.960 -0.004 0.000 0.254 196 G HA3 -0.203 3.755 3.960 -0.004 0.000 0.254 196 G C 0.354 175.265 174.900 0.019 0.000 0.982 196 G CA 0.481 45.593 45.100 0.019 0.000 0.632 196 G HN 0.726 nan 8.290 nan 0.000 0.529 197 K N 0.246 120.657 120.400 0.020 0.000 2.098 197 K HA 0.683 5.000 4.320 -0.004 0.000 0.257 197 K C 0.331 176.948 176.600 0.028 0.000 0.999 197 K CA -0.396 55.903 56.287 0.019 0.000 0.924 197 K CB 1.357 33.864 32.500 0.013 0.000 1.028 197 K HN 0.326 nan 8.250 nan 0.000 0.466 198 I N 1.826 122.411 120.570 0.025 0.000 2.406 198 I HA 0.235 4.402 4.170 -0.004 0.000 0.290 198 I C -0.126 176.008 176.117 0.028 0.000 0.999 198 I CA -1.133 60.185 61.300 0.030 0.000 1.124 198 I CB 1.874 39.887 38.000 0.021 0.000 1.289 198 I HN 0.244 nan 8.210 nan 0.000 0.441 199 V N 1.659 121.597 119.914 0.040 0.000 2.960 199 V HA 0.644 4.762 4.120 -0.004 0.000 0.315 199 V C -0.164 175.933 176.094 0.005 0.000 1.087 199 V CA -0.463 61.858 62.300 0.034 0.000 0.982 199 V CB 1.935 33.802 31.823 0.073 0.000 1.039 199 V HN 0.681 nan 8.190 nan 0.000 0.437 200 S N 3.079 118.764 115.700 -0.025 0.000 2.112 200 S HA 0.425 4.893 4.470 -0.004 0.000 0.151 200 S C -1.557 172.965 174.600 -0.130 0.000 1.723 200 S CA -0.574 57.580 58.200 -0.077 0.000 1.263 200 S CB 0.998 64.164 63.200 -0.057 0.000 1.194 200 S HN 0.907 nan 8.310 nan 0.000 0.419 201 P HA -0.004 nan 4.420 nan 0.000 0.226 201 P C 0.986 177.957 177.300 -0.547 0.000 1.153 201 P CA 0.570 63.466 63.100 -0.341 0.000 0.777 201 P CB 0.161 31.564 31.700 -0.494 0.000 0.794 202 L N -1.374 119.542 121.223 -0.513 0.000 2.478 202 L HA 0.069 4.406 4.340 -0.004 0.000 0.223 202 L C 1.675 178.448 176.870 -0.161 0.000 1.140 202 L CA 0.174 54.767 54.840 -0.411 0.000 0.842 202 L CB -0.410 41.467 42.059 -0.304 0.000 0.953 202 L HN -0.028 nan 8.230 nan 0.000 0.452 203 L N 0.000 121.150 121.223 -0.122 0.000 2.949 203 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 203 L CA 0.000 54.808 54.840 -0.053 0.000 0.813 203 L CB 0.000 42.032 42.059 -0.044 0.000 0.961 203 L HN 0.000 nan 8.230 nan 0.000 0.502