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_C 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 0.000 175.642 175.510 0.220 0.000 1.280 2 N CA 0.000 53.141 53.050 0.151 0.000 0.885 2 N CB 0.000 38.559 38.487 0.119 0.000 1.341 3 S N 0.193 116.021 115.700 0.213 0.000 2.399 3 S HA -0.215 4.255 4.470 0.000 0.000 0.231 3 S C 1.329 176.124 174.600 0.325 0.000 1.022 3 S CA 1.772 60.093 58.200 0.201 0.000 0.983 3 S CB -0.310 62.880 63.200 -0.016 0.000 0.803 3 S HN 0.757 nan 8.310 nan 0.000 0.480 4 E N 1.454 121.823 120.200 0.282 0.000 2.268 4 E HA 0.007 4.357 4.350 0.000 0.000 0.195 4 E C 1.944 178.693 176.600 0.248 0.000 0.995 4 E CA 0.818 57.395 56.400 0.295 0.000 0.836 4 E CB -0.197 29.608 29.700 0.176 0.000 0.763 4 E HN 0.277 nan 8.360 nan 0.000 0.491 5 K N 0.040 120.558 120.400 0.198 0.000 2.098 5 K HA 0.027 4.347 4.320 0.000 0.000 0.203 5 K C 1.721 178.392 176.600 0.118 0.000 1.051 5 K CA 0.685 57.053 56.287 0.134 0.000 0.957 5 K CB -0.504 32.061 32.500 0.108 0.000 0.738 5 K HN 0.297 nan 8.250 nan 0.000 0.447 6 F N 0.914 120.869 119.950 0.010 0.000 2.126 6 F HA -0.202 4.326 4.527 0.000 0.000 0.299 6 F C 1.693 177.459 175.800 -0.057 0.000 1.096 6 F CA 1.455 59.410 58.000 -0.075 0.000 1.255 6 F CB -0.406 38.534 39.000 -0.099 0.000 0.997 6 F HN -0.087 nan 8.300 nan 0.000 0.479 7 F N 0.638 120.660 119.950 0.121 0.000 2.365 7 F HA -0.073 4.454 4.527 0.000 0.000 0.300 7 F C 2.132 177.924 175.800 -0.013 0.000 1.090 7 F CA 0.860 58.930 58.000 0.117 0.000 1.408 7 F CB -0.758 38.381 39.000 0.232 0.000 1.060 7 F HN -0.144 nan 8.300 nan 0.000 0.534 8 K N 0.406 120.855 120.400 0.083 0.000 2.362 8 K HA 0.000 4.320 4.320 0.000 0.000 0.200 8 K C 2.000 178.488 176.600 -0.186 0.000 1.046 8 K CA 0.611 56.895 56.287 -0.004 0.000 0.952 8 K CB -0.637 31.869 32.500 0.010 0.000 0.753 8 K HN 0.355 nan 8.250 nan 0.000 0.466 9 L N -0.057 120.869 121.223 -0.494 0.000 2.353 9 L HA -0.076 4.264 4.340 0.000 0.000 0.220 9 L C 0.257 176.619 176.870 -0.846 0.000 1.133 9 L CA 0.687 55.053 54.840 -0.790 0.000 0.798 9 L CB -0.198 41.089 42.059 -1.286 0.000 0.922 9 L HN -0.065 nan 8.230 nan 0.000 0.445 10 F N -0.798 119.130 119.950 -0.037 0.000 2.579 10 F HA 0.544 5.071 4.527 0.000 0.000 0.324 10 F C 0.394 176.199 175.800 0.008 0.000 1.058 10 F CA -1.282 56.704 58.000 -0.023 0.000 0.944 10 F CB 1.072 40.055 39.000 -0.028 0.000 1.245 10 F HN -0.176 nan 8.300 nan 0.000 0.477 11 R N -0.032 120.579 120.500 0.184 0.000 2.803 11 R HA 0.800 5.140 4.340 0.000 0.000 0.276 11 R C -1.523 174.824 176.300 0.077 0.000 0.978 11 R CA -0.985 55.177 56.100 0.103 0.000 0.939 11 R CB 1.370 31.705 30.300 0.059 0.000 1.179 11 R HN 0.412 nan 8.270 nan 0.000 0.472 12 V N 2.053 122.000 119.914 0.055 0.000 2.720 12 V HA 0.109 4.229 4.120 0.000 0.000 0.307 12 V C 1.508 177.610 176.094 0.013 0.000 1.071 12 V CA 2.312 64.630 62.300 0.030 0.000 1.199 12 V CB 0.670 32.507 31.823 0.023 0.000 0.900 12 V HN 1.150 nan 8.190 nan 0.000 0.494 13 G N 3.197 111.996 108.800 -0.001 0.000 2.234 13 G HA2 -0.186 3.774 3.960 0.000 0.000 0.235 13 G HA3 -0.186 3.774 3.960 0.000 0.000 0.235 13 G C 0.166 175.061 174.900 -0.009 0.000 0.997 13 G CA 0.147 45.245 45.100 -0.003 0.000 0.623 13 G HN 0.646 nan 8.290 nan 0.000 0.514 14 E N 0.700 120.886 120.200 -0.024 0.000 2.392 14 E HA 0.453 4.803 4.350 0.000 0.000 0.259 14 E C -0.429 176.107 176.600 -0.106 0.000 1.108 14 E CA 0.553 56.921 56.400 -0.052 0.000 0.916 14 E CB 0.610 30.284 29.700 -0.044 0.000 0.989 14 E HN 0.131 nan 8.360 nan 0.000 0.432 15 T N 1.612 116.108 114.554 -0.097 0.000 2.864 15 T HA 0.301 4.651 4.350 0.000 0.000 0.299 15 T C -0.671 173.944 174.700 -0.143 0.000 1.011 15 T CA -0.560 61.496 62.100 -0.074 0.000 0.975 15 T CB 0.854 69.714 68.868 -0.014 0.000 0.962 15 T HN 0.095 nan 8.240 nan 0.000 0.448 16 V N 4.668 124.424 119.914 -0.263 0.000 2.398 16 V HA 0.446 4.566 4.120 0.000 0.000 0.286 16 V C -0.149 175.915 176.094 -0.050 0.000 1.026 16 V CA -0.925 61.212 62.300 -0.273 0.000 0.868 16 V CB 1.462 32.861 31.823 -0.706 0.000 0.982 16 V HN 0.666 nan 8.190 nan 0.000 0.443 17 L N 6.624 127.839 121.223 -0.012 0.000 2.260 17 L HA 0.484 4.824 4.340 0.000 0.000 0.289 17 L C -0.193 176.702 176.870 0.042 0.000 1.057 17 L CA 0.347 55.213 54.840 0.043 0.000 0.811 17 L CB 1.376 43.435 42.059 0.001 0.000 1.184 17 L HN 0.475 nan 8.230 nan 0.000 0.429 18 V N 5.607 125.539 119.914 0.030 0.000 2.294 18 V HA 0.317 4.437 4.120 0.000 0.000 0.272 18 V C -0.015 176.121 176.094 0.070 0.000 1.027 18 V CA -0.670 61.591 62.300 -0.065 0.000 0.823 18 V CB 0.701 32.203 31.823 -0.535 0.000 1.030 18 V HN 0.718 nan 8.190 nan 0.000 0.457 19 E N 5.081 125.327 120.200 0.078 0.000 2.259 19 E HA 0.560 4.910 4.350 0.000 0.000 0.281 19 E C -1.009 175.676 176.600 0.142 0.000 1.027 19 E CA -0.337 56.101 56.400 0.063 0.000 0.838 19 E CB 1.446 31.154 29.700 0.015 0.000 1.066 19 E HN 0.738 nan 8.360 nan 0.000 0.401 20 Y N -0.380 119.942 120.300 0.035 0.000 2.715 20 Y HA 0.676 5.226 4.550 0.000 0.000 0.331 20 Y C -0.573 175.332 175.900 0.008 0.000 1.197 20 Y CA -1.178 56.944 58.100 0.036 0.000 1.079 20 Y CB 0.986 39.501 38.460 0.092 0.000 1.298 20 Y HN 0.451 nan 8.280 nan 0.000 0.477 21 S N -0.996 114.827 115.700 0.204 0.000 2.704 21 S HA 0.578 5.048 4.470 0.000 0.000 0.296 21 S C 0.814 175.532 174.600 0.197 0.000 1.138 21 S CA -0.441 57.800 58.200 0.069 0.000 0.875 21 S CB 1.162 64.382 63.200 0.034 0.000 1.151 21 S HN 1.463 nan 8.310 nan 0.000 0.500 22 G N 0.394 109.250 108.800 0.094 0.000 2.462 22 G HA2 -0.100 3.860 3.960 0.000 0.000 0.220 22 G HA3 -0.100 3.860 3.960 0.000 0.000 0.220 22 G C 1.190 176.126 174.900 0.060 0.000 1.121 22 G CA 1.379 46.534 45.100 0.092 0.000 0.758 22 G HN 1.145 nan 8.290 nan 0.000 0.559 23 T N -2.610 111.974 114.554 0.050 0.000 3.107 23 T HA 0.208 4.558 4.350 0.000 0.000 0.249 23 T C 2.181 176.894 174.700 0.023 0.000 1.096 23 T CA 0.929 63.044 62.100 0.025 0.000 1.012 23 T CB 0.302 69.181 68.868 0.018 0.000 0.977 23 T HN 0.071 nan 8.240 nan 0.000 0.527 24 S N 1.698 117.430 115.700 0.055 0.000 2.436 24 S HA 0.123 4.594 4.470 0.000 0.000 0.228 24 S C 0.729 175.310 174.600 -0.031 0.000 1.014 24 S CA -0.129 58.095 58.200 0.041 0.000 0.950 24 S CB -0.315 62.962 63.200 0.128 0.000 0.784 24 S HN 0.606 nan 8.310 nan 0.000 0.504 25 R N -0.103 120.348 120.500 -0.082 0.000 3.267 25 R HA -0.199 4.141 4.340 0.000 0.000 0.254 25 R C 0.919 177.084 176.300 -0.224 0.000 0.993 25 R CA 0.331 56.331 56.100 -0.167 0.000 0.670 25 R CB -2.066 28.167 30.300 -0.112 0.000 1.125 25 R HN 0.452 nan 8.270 nan 0.000 0.434 26 A N 1.414 124.036 122.820 -0.331 0.000 2.076 26 A HA -0.225 4.095 4.320 0.000 0.000 0.220 26 A C 2.118 179.569 177.584 -0.221 0.000 1.160 26 A CA 1.632 53.485 52.037 -0.306 0.000 0.653 26 A CB -0.262 18.250 19.000 -0.814 0.000 0.801 26 A HN 0.684 nan 8.150 nan 0.000 0.455 27 E N 0.703 120.589 120.200 -0.522 0.000 2.204 27 E HA -0.197 4.153 4.350 0.000 0.000 0.195 27 E C 1.798 178.291 176.600 -0.179 0.000 0.990 27 E CA 1.218 57.383 56.400 -0.392 0.000 0.821 27 E CB -0.705 28.663 29.700 -0.554 0.000 0.750 27 E HN 0.663 nan 8.360 nan 0.000 0.477 28 L N 0.090 121.196 121.223 -0.195 0.000 2.046 28 L HA -0.148 4.192 4.340 0.000 0.000 0.208 28 L C 2.705 179.577 176.870 0.003 0.000 1.077 28 L CA 0.806 55.553 54.840 -0.156 0.000 0.747 28 L CB -0.442 41.551 42.059 -0.109 0.000 0.896 28 L HN 0.148 nan 8.230 nan 0.000 0.432 29 L N -0.238 121.011 121.223 0.042 0.000 2.109 29 L HA -0.169 4.171 4.340 0.000 0.000 0.207 29 L C 2.282 179.290 176.870 0.229 0.000 1.086 29 L CA 1.398 56.296 54.840 0.098 0.000 0.760 29 L CB -0.429 41.706 42.059 0.126 0.000 0.910 29 L HN 0.114 nan 8.230 nan 0.000 0.437 30 L N -1.325 120.026 121.223 0.213 0.000 2.046 30 L HA -0.248 4.092 4.340 0.000 0.000 0.208 30 L C 2.386 179.305 176.870 0.083 0.000 1.077 30 L CA 1.976 56.837 54.840 0.035 0.000 0.747 30 L CB -1.060 40.895 42.059 -0.173 0.000 0.896 30 L HN 0.430 nan 8.230 nan 0.000 0.432 31 Y N -1.194 119.089 120.300 -0.028 0.000 2.181 31 Y HA -0.340 4.210 4.550 0.000 0.000 0.288 31 Y C 2.536 178.451 175.900 0.024 0.000 1.146 31 Y CA 2.163 60.230 58.100 -0.056 0.000 1.164 31 Y CB -0.664 37.642 38.460 -0.256 0.000 0.982 31 Y HN 0.417 nan 8.280 nan 0.000 0.515 32 Y N 0.101 120.410 120.300 0.014 0.000 2.128 32 Y HA -0.284 4.266 4.550 0.000 0.000 0.284 32 Y C 2.186 178.046 175.900 -0.066 0.000 1.154 32 Y CA 2.173 60.245 58.100 -0.047 0.000 1.149 32 Y CB -0.557 37.839 38.460 -0.106 0.000 0.976 32 Y HN 0.149 nan 8.280 nan 0.000 0.505 33 I N -1.132 119.493 120.570 0.091 0.000 2.252 33 I HA -0.289 3.881 4.170 0.000 0.000 0.245 33 I C 2.187 178.364 176.117 0.100 0.000 1.102 33 I CA 1.134 62.524 61.300 0.150 0.000 1.385 33 I CB -0.394 37.679 38.000 0.122 0.000 1.064 33 I HN 0.116 nan 8.210 nan 0.000 0.414 34 V N 0.755 120.646 119.914 -0.037 0.000 2.358 34 V HA -0.259 3.861 4.120 0.000 0.000 0.246 34 V C 2.057 178.047 176.094 -0.174 0.000 1.047 34 V CA 2.169 64.413 62.300 -0.094 0.000 1.035 34 V CB -0.771 30.986 31.823 -0.110 0.000 0.658 34 V HN 0.443 nan 8.190 nan 0.000 0.452 35 N N 0.089 118.589 118.700 -0.333 0.000 2.409 35 N HA -0.050 4.690 4.740 0.000 0.000 0.179 35 N C 1.394 176.785 175.510 -0.199 0.000 1.032 35 N CA 0.820 53.667 53.050 -0.338 0.000 0.898 35 N CB -0.010 38.129 38.487 -0.581 0.000 0.971 35 N HN 0.441 nan 8.380 nan 0.000 0.441 36 N N -1.121 117.467 118.700 -0.187 0.000 2.220 36 N HA 0.008 4.748 4.740 0.000 0.000 0.195 36 N C -0.358 175.200 175.510 0.079 0.000 1.123 36 N CA 0.014 53.000 53.050 -0.106 0.000 0.874 36 N CB 0.448 38.731 38.487 -0.339 0.000 0.995 36 N HN -0.001 nan 8.380 nan 0.000 0.498 37 S N 0.883 116.617 115.700 0.056 0.000 2.533 37 S HA 0.099 4.570 4.470 0.000 0.000 0.282 37 S C 1.037 175.562 174.600 -0.125 0.000 1.304 37 S CA 0.020 58.136 58.200 -0.139 0.000 1.063 37 S CB 0.838 63.949 63.200 -0.149 0.000 0.881 37 S HN -0.058 nan 8.310 nan 0.000 0.493 38 K N 3.347 123.647 120.400 -0.168 0.000 2.374 38 K HA 0.412 4.732 4.320 0.000 0.000 0.196 38 K C -0.027 176.511 176.600 -0.104 0.000 1.023 38 K CA 0.256 56.483 56.287 -0.100 0.000 1.103 38 K CB 0.030 32.489 32.500 -0.068 0.000 0.848 38 K HN 0.553 nan 8.250 nan 0.000 0.528 39 L N 0.815 121.949 121.223 -0.148 0.000 2.400 39 L HA 0.410 4.750 4.340 0.000 0.000 0.264 39 L C -2.099 174.719 176.870 -0.087 0.000 1.061 39 L CA -2.502 52.275 54.840 -0.105 0.000 0.799 39 L CB 0.741 42.734 42.059 -0.109 0.000 1.240 39 L HN -0.169 nan 8.230 nan 0.000 0.461 40 P HA 0.109 nan 4.420 nan 0.000 0.269 40 P C -1.030 176.235 177.300 -0.059 0.000 1.215 40 P CA -0.046 63.011 63.100 -0.071 0.000 0.780 40 P CB 0.467 32.113 31.700 -0.090 0.000 0.898 41 I N 2.319 122.855 120.570 -0.058 0.000 2.354 41 I HA 0.256 4.426 4.170 0.000 0.000 0.292 41 I C -0.363 175.713 176.117 -0.068 0.000 0.989 41 I CA -0.573 60.696 61.300 -0.051 0.000 1.188 41 I CB 1.467 39.435 38.000 -0.052 0.000 1.342 41 I HN 0.018 nan 8.210 nan 0.000 0.457 42 V N 7.341 127.217 119.914 -0.064 0.000 2.380 42 V HA 0.339 4.459 4.120 0.000 0.000 0.286 42 V C 0.003 176.027 176.094 -0.116 0.000 1.015 42 V CA -0.690 61.560 62.300 -0.084 0.000 0.834 42 V CB 2.174 33.965 31.823 -0.054 0.000 1.009 42 V HN 0.410 nan 8.190 nan 0.000 0.428 43 V N 3.786 123.581 119.914 -0.198 0.000 2.439 43 V HA 0.392 4.512 4.120 0.000 0.000 0.282 43 V C -0.123 175.835 176.094 -0.226 0.000 1.039 43 V CA -0.521 61.601 62.300 -0.297 0.000 0.913 43 V CB 1.759 33.208 31.823 -0.625 0.000 0.983 43 V HN 0.758 nan 8.190 nan 0.000 0.460 44 D N 3.426 123.705 120.400 -0.201 0.000 2.396 44 D HA 0.200 4.840 4.640 0.000 0.000 0.225 44 D C -0.498 175.701 176.300 -0.169 0.000 1.121 44 D CA -0.116 53.801 54.000 -0.138 0.000 0.853 44 D CB 1.510 42.218 40.800 -0.155 0.000 1.043 44 D HN 0.563 nan 8.370 nan 0.000 0.500 45 D N 3.002 123.328 120.400 -0.122 0.000 2.428 45 D HA 0.193 4.833 4.640 0.000 0.000 0.221 45 D C -0.308 175.972 176.300 -0.033 0.000 1.123 45 D CA -0.442 53.509 54.000 -0.082 0.000 0.869 45 D CB 0.264 41.054 40.800 -0.017 0.000 1.032 45 D HN 0.268 nan 8.370 nan 0.000 0.506 46 I N 4.851 125.394 120.570 -0.044 0.000 2.312 46 I HA 0.157 4.327 4.170 0.000 0.000 0.291 46 I C 0.664 176.778 176.117 -0.005 0.000 1.031 46 I CA -0.726 60.558 61.300 -0.026 0.000 1.293 46 I CB 0.698 38.673 38.000 -0.042 0.000 1.403 46 I HN 0.432 nan 8.210 nan 0.000 0.484 47 L N 7.366 128.595 121.223 0.011 0.000 3.677 47 L HA -0.256 4.084 4.340 0.000 0.000 0.464 47 L C -0.151 176.749 176.870 0.050 0.000 1.278 47 L CA 0.095 54.950 54.840 0.025 0.000 0.806 47 L CB -1.723 40.348 42.059 0.020 0.000 1.610 47 L HN 0.791 nan 8.230 nan 0.000 0.867 48 D N -1.824 118.612 120.400 0.060 0.000 2.737 48 D HA -0.207 4.433 4.640 0.000 0.000 0.233 48 D C 1.286 177.700 176.300 0.190 0.000 1.155 48 D CA 1.427 55.494 54.000 0.111 0.000 0.667 48 D CB -0.744 40.089 40.800 0.054 0.000 1.060 48 D HN 0.635 nan 8.370 nan 0.000 0.427 49 T N -1.296 113.345 114.554 0.145 0.000 2.985 49 T HA -0.155 4.195 4.350 0.000 0.000 0.266 49 T C 1.520 176.333 174.700 0.189 0.000 1.076 49 T CA 0.653 62.854 62.100 0.170 0.000 1.135 49 T CB -0.056 68.849 68.868 0.062 0.000 0.890 49 T HN 0.333 nan 8.240 nan 0.000 0.480 50 Y N 1.128 121.413 120.300 -0.025 0.000 2.200 50 Y HA -0.129 4.422 4.550 0.001 0.000 0.290 50 Y C 2.140 178.120 175.900 0.135 0.000 1.137 50 Y CA 0.394 58.465 58.100 -0.050 0.000 1.163 50 Y CB -0.879 37.536 38.460 -0.074 0.000 0.988 50 Y HN 0.339 nan 8.280 nan 0.000 0.518 51 Y N 1.214 121.532 120.300 0.030 0.000 2.207 51 Y HA -0.249 4.301 4.550 0.000 0.000 0.287 51 Y C 2.076 178.046 175.900 0.117 0.000 1.156 51 Y CA 2.314 60.404 58.100 -0.016 0.000 1.182 51 Y CB -0.329 38.133 38.460 0.004 0.000 0.979 51 Y HN 0.291 nan 8.280 nan 0.000 0.521 52 E N -0.699 119.619 120.200 0.196 0.000 2.072 52 E HA -0.169 4.181 4.350 0.000 0.000 0.191 52 E C 1.945 178.610 176.600 0.109 0.000 0.985 52 E CA 1.265 57.746 56.400 0.136 0.000 0.801 52 E CB -0.414 29.461 29.700 0.293 0.000 0.750 52 E HN 0.419 nan 8.360 nan 0.000 0.452 53 F N 0.333 120.255 119.950 -0.047 0.000 2.102 53 F HA -0.207 4.321 4.527 0.001 0.000 0.298 53 F C 2.384 178.097 175.800 -0.144 0.000 1.105 53 F CA 1.233 59.183 58.000 -0.084 0.000 1.239 53 F CB -0.959 38.020 39.000 -0.035 0.000 0.991 53 F HN 0.083 nan 8.300 nan 0.000 0.474 54 Y N 0.726 120.941 120.300 -0.141 0.000 2.128 54 Y HA -0.293 4.257 4.550 0.000 0.000 0.284 54 Y C 2.480 178.220 175.900 -0.266 0.000 1.154 54 Y CA 2.379 60.312 58.100 -0.278 0.000 1.149 54 Y CB -0.911 37.268 38.460 -0.469 0.000 0.976 54 Y HN -0.019 nan 8.280 nan 0.000 0.505 55 T N 0.289 114.685 114.554 -0.263 0.000 2.788 55 T HA -0.159 4.192 4.350 0.000 0.000 0.268 55 T C 1.880 176.421 174.700 -0.266 0.000 1.044 55 T CA 1.654 63.547 62.100 -0.344 0.000 1.139 55 T CB -0.231 68.375 68.868 -0.437 0.000 0.867 55 T HN 0.263 nan 8.240 nan 0.000 0.454 56 R N 0.212 120.581 120.500 -0.217 0.000 2.075 56 R HA 0.121 4.461 4.340 0.000 0.000 0.232 56 R C 2.333 178.522 176.300 -0.185 0.000 1.126 56 R CA 0.931 56.919 56.100 -0.186 0.000 0.963 56 R CB -0.349 29.824 30.300 -0.213 0.000 0.858 56 R HN 0.343 nan 8.270 nan 0.000 0.435 57 L N 0.230 121.304 121.223 -0.248 0.000 2.056 57 L HA -0.151 4.189 4.340 0.000 0.000 0.207 57 L C 2.472 179.272 176.870 -0.117 0.000 1.078 57 L CA 1.327 56.020 54.840 -0.245 0.000 0.749 57 L CB -0.370 41.432 42.059 -0.428 0.000 0.901 57 L HN 0.143 nan 8.230 nan 0.000 0.433 58 K N 0.200 120.418 120.400 -0.304 0.000 2.032 58 K HA -0.171 4.150 4.320 0.000 0.000 0.209 58 K C 1.971 178.474 176.600 -0.162 0.000 1.048 58 K CA 1.632 57.740 56.287 -0.298 0.000 0.927 58 K CB -0.045 32.154 32.500 -0.501 0.000 0.712 58 K HN 0.066 nan 8.250 nan 0.000 0.441 59 V N 1.153 120.979 119.914 -0.148 0.000 2.490 59 V HA -0.211 3.909 4.120 0.000 0.000 0.250 59 V C 2.252 178.303 176.094 -0.072 0.000 1.061 59 V CA 1.888 64.129 62.300 -0.098 0.000 1.064 59 V CB -0.716 31.055 31.823 -0.087 0.000 0.670 59 V HN 0.472 nan 8.190 nan 0.000 0.461 60 A N -0.422 122.377 122.820 -0.034 0.000 2.209 60 A HA 0.312 4.632 4.320 0.000 0.000 0.212 60 A C 2.036 179.548 177.584 -0.120 0.000 1.158 60 A CA 1.184 53.221 52.037 -0.000 0.000 0.742 60 A CB -0.633 18.484 19.000 0.196 0.000 0.790 60 A HN 1.260 nan 8.150 nan 0.000 0.472 61 G N -2.453 106.275 108.800 -0.121 0.000 2.141 61 G HA2 -0.233 3.727 3.960 0.000 0.000 0.231 61 G HA3 -0.233 3.727 3.960 0.000 0.000 0.231 61 G C -0.013 174.714 174.900 -0.287 0.000 0.984 61 G CA 0.012 44.989 45.100 -0.206 0.000 0.660 61 G HN 0.308 nan 8.290 nan 0.000 0.525 62 F N 1.233 121.035 119.950 -0.247 0.000 2.418 62 F HA 0.455 4.982 4.527 0.000 0.000 0.341 62 F C 0.912 176.597 175.800 -0.192 0.000 1.120 62 F CA -0.104 57.708 58.000 -0.313 0.000 1.232 62 F CB 0.739 39.377 39.000 -0.605 0.000 1.175 62 F HN 0.076 nan 8.300 nan 0.000 0.569 63 D N 1.733 122.184 120.400 0.086 0.000 2.339 63 D HA 0.151 4.791 4.640 0.000 0.000 0.256 63 D C 0.361 176.796 176.300 0.225 0.000 1.214 63 D CA -0.257 53.813 54.000 0.117 0.000 0.877 63 D CB 1.006 41.885 40.800 0.131 0.000 1.111 63 D HN 0.304 nan 8.370 nan 0.000 0.478 64 V N 2.041 122.038 119.914 0.138 0.000 3.342 64 V HA 0.402 4.522 4.120 0.000 0.000 0.322 64 V C 1.724 177.958 176.094 0.234 0.000 1.370 64 V CA 0.332 62.746 62.300 0.189 0.000 1.170 64 V CB -0.361 31.419 31.823 -0.072 0.000 1.101 64 V HN 0.495 nan 8.190 nan 0.000 0.442 65 A N 1.491 124.418 122.820 0.179 0.000 1.902 65 A HA 0.039 4.359 4.320 0.000 0.000 0.217 65 A C 0.557 178.216 177.584 0.125 0.000 1.181 65 A CA 1.996 54.116 52.037 0.139 0.000 0.623 65 A CB -1.611 17.448 19.000 0.098 0.000 0.818 65 A HN 0.628 nan 8.150 nan 0.000 0.443 66 P HA -0.115 nan 4.420 nan 0.000 0.218 66 P C 1.312 178.665 177.300 0.088 0.000 1.148 66 P CA 0.786 63.918 63.100 0.052 0.000 0.822 66 P CB -0.098 31.579 31.700 -0.038 0.000 0.784 67 L N -0.607 120.720 121.223 0.173 0.000 2.109 67 L HA -0.101 4.239 4.340 0.000 0.000 0.207 67 L C 2.086 179.084 176.870 0.214 0.000 1.086 67 L CA 1.377 56.371 54.840 0.257 0.000 0.760 67 L CB -0.821 41.437 42.059 0.331 0.000 0.910 67 L HN 0.027 nan 8.230 nan 0.000 0.437 68 E N -0.191 120.099 120.200 0.151 0.000 2.358 68 E HA -0.162 4.188 4.350 0.000 0.000 0.195 68 E C 1.342 177.979 176.600 0.062 0.000 1.010 68 E CA 0.579 57.019 56.400 0.067 0.000 0.856 68 E CB -0.094 29.645 29.700 0.065 0.000 0.795 68 E HN 0.364 nan 8.360 nan 0.000 0.504 69 N N 0.758 119.499 118.700 0.069 0.000 2.422 69 N HA -0.058 4.682 4.740 0.000 0.000 0.181 69 N C 0.461 175.984 175.510 0.022 0.000 1.080 69 N CA 0.055 53.127 53.050 0.036 0.000 0.893 69 N CB 0.461 38.964 38.487 0.027 0.000 0.973 69 N HN 0.024 nan 8.380 nan 0.000 0.456 70 V N -1.111 118.826 119.914 0.039 0.000 3.133 70 V HA 0.282 4.402 4.120 0.000 0.000 0.305 70 V C 0.060 176.144 176.094 -0.017 0.000 1.084 70 V CA -0.754 61.546 62.300 -0.000 0.000 1.089 70 V CB 0.772 32.586 31.823 -0.014 0.000 1.073 70 V HN 0.106 nan 8.190 nan 0.000 0.477 71 Q N 1.309 121.077 119.800 -0.053 0.000 2.261 71 Q HA 0.651 4.991 4.340 0.000 0.000 0.252 71 Q C -1.041 174.909 176.000 -0.085 0.000 0.915 71 Q CA -0.535 55.232 55.803 -0.061 0.000 0.915 71 Q CB 1.917 30.610 28.738 -0.075 0.000 1.204 71 Q HN 0.739 nan 8.270 nan 0.000 0.421 72 V N 3.948 123.822 119.914 -0.066 0.000 2.656 72 V HA 0.473 4.593 4.120 0.000 0.000 0.307 72 V C -0.426 175.637 176.094 -0.051 0.000 1.051 72 V CA -0.700 61.550 62.300 -0.082 0.000 0.893 72 V CB 1.916 33.710 31.823 -0.047 0.000 0.999 72 V HN 0.667 nan 8.190 nan 0.000 0.426 73 I N 4.326 124.869 120.570 -0.045 0.000 2.354 73 I HA 0.415 4.585 4.170 0.000 0.000 0.286 73 I C 0.315 176.439 176.117 0.010 0.000 1.007 73 I CA -0.436 60.864 61.300 0.001 0.000 1.167 73 I CB 1.230 39.269 38.000 0.064 0.000 1.320 73 I HN 0.586 nan 8.210 nan 0.000 0.458 77 G N -2.260 106.543 108.800 0.005 0.000 2.814 77 G HA2 0.384 4.344 3.960 0.000 0.000 0.677 77 G HA3 0.384 4.344 3.960 0.000 0.000 0.677 77 G C 0.560 175.446 174.900 -0.023 0.000 1.429 77 G CA 0.815 45.912 45.100 -0.005 0.000 0.868 77 G HN 2.356 nan 8.290 nan 0.000 0.553 78 T N -3.213 111.311 114.554 -0.051 0.000 3.130 78 T HA 0.413 4.763 4.350 0.000 0.000 0.288 78 T C 0.318 174.955 174.700 -0.104 0.000 0.936 78 T CA 0.469 62.530 62.100 -0.064 0.000 0.897 78 T CB 0.281 69.112 68.868 -0.063 0.000 1.178 78 T HN 0.638 nan 8.240 nan 0.000 0.543 79 K N 2.416 122.732 120.400 -0.140 0.000 2.334 79 K HA 0.453 4.774 4.320 0.000 0.000 0.265 79 K C -1.463 175.087 176.600 -0.084 0.000 1.039 79 K CA -0.734 55.425 56.287 -0.212 0.000 0.920 79 K CB 1.135 33.298 32.500 -0.561 0.000 1.160 79 K HN 0.113 nan 8.250 nan 0.000 0.451 80 D N 3.238 123.603 120.400 -0.058 0.000 2.317 80 D HA 0.239 4.879 4.640 0.000 0.000 0.252 80 D C -0.158 176.119 176.300 -0.038 0.000 1.174 80 D CA 0.039 54.025 54.000 -0.023 0.000 0.866 80 D CB 0.766 41.551 40.800 -0.025 0.000 1.127 80 D HN 0.219 nan 8.370 nan 0.000 0.467 81 I N 1.588 122.141 120.570 -0.029 0.000 2.533 81 I HA 0.539 4.709 4.170 0.000 0.000 0.290 81 I C 0.962 177.082 176.117 0.005 0.000 1.056 81 I CA -0.254 60.947 61.300 -0.164 0.000 1.057 81 I CB 1.058 38.812 38.000 -0.409 0.000 1.240 81 I HN 0.565 nan 8.210 nan 0.000 0.423 82 G N 6.871 115.654 108.800 -0.030 0.000 2.660 82 G HA2 -0.185 3.775 3.960 0.000 0.000 0.215 82 G HA3 -0.185 3.775 3.960 0.000 0.000 0.215 82 G C -0.432 174.482 174.900 0.025 0.000 1.345 82 G CA -0.859 44.279 45.100 0.064 0.000 0.877 82 G HN 0.617 nan 8.290 nan 0.000 0.549 83 R N -0.176 120.336 120.500 0.019 0.000 2.287 83 R HA 0.438 4.778 4.340 0.000 0.000 0.327 83 R C 0.144 176.438 176.300 -0.011 0.000 1.109 83 R CA -0.538 55.559 56.100 -0.003 0.000 1.013 83 R CB 1.095 31.388 30.300 -0.013 0.000 1.126 83 R HN 0.408 nan 8.270 nan 0.000 0.503 84 V N 5.812 125.721 119.914 -0.009 0.000 2.446 84 V HA 0.001 4.121 4.120 0.000 0.000 0.276 84 V C 1.558 177.638 176.094 -0.024 0.000 1.030 84 V CA 0.327 62.619 62.300 -0.013 0.000 1.033 84 V CB 0.275 32.094 31.823 -0.007 0.000 0.993 84 V HN 0.752 nan 8.190 nan 0.000 0.477 85 I N 1.859 122.408 120.570 -0.035 0.000 4.018 85 I HA 0.659 4.829 4.170 0.000 0.000 0.337 85 I C 0.745 176.835 176.117 -0.044 0.000 1.327 85 I CA 0.175 61.448 61.300 -0.045 0.000 1.100 85 I CB 0.567 38.529 38.000 -0.063 0.000 1.025 85 I HN 0.602 nan 8.210 nan 0.000 0.396 86 G N 1.384 110.164 108.800 -0.032 0.000 2.702 86 G HA2 0.647 4.607 3.960 0.000 0.000 0.296 86 G HA3 0.647 4.607 3.960 0.000 0.000 0.296 86 G C -1.556 173.343 174.900 -0.002 0.000 1.463 86 G CA -0.936 44.150 45.100 -0.023 0.000 0.890 86 G HN 0.134 nan 8.290 nan 0.000 0.534 87 R N 0.888 121.392 120.500 0.006 0.000 2.483 87 R HA 0.519 4.859 4.340 0.000 0.000 0.303 87 R C -0.635 175.679 176.300 0.024 0.000 0.987 87 R CA -0.620 55.488 56.100 0.013 0.000 0.881 87 R CB 2.093 32.396 30.300 0.004 0.000 1.177 87 R HN 0.374 nan 8.270 nan 0.000 0.451 88 L N 1.747 122.992 121.223 0.037 0.000 2.334 88 L HA 0.510 4.850 4.340 0.000 0.000 0.270 88 L C 0.010 176.895 176.870 0.025 0.000 1.018 88 L CA -1.217 53.649 54.840 0.044 0.000 0.811 88 L CB 1.426 43.531 42.059 0.076 0.000 1.271 88 L HN 0.469 nan 8.230 nan 0.000 0.443 89 N N 1.210 119.921 118.700 0.019 0.000 2.456 89 N HA 0.447 5.187 4.740 0.000 0.000 0.296 89 N C -0.647 174.863 175.510 -0.000 0.000 1.102 89 N CA -0.361 52.692 53.050 0.005 0.000 0.924 89 N CB 2.239 40.725 38.487 -0.003 0.000 1.186 89 N HN 0.423 nan 8.380 nan 0.000 0.492 90 I N 1.503 122.066 120.570 -0.012 0.000 2.257 90 I HA 0.086 4.256 4.170 0.000 0.000 0.290 90 I C 0.010 176.077 176.117 -0.083 0.000 1.137 90 I CA -0.046 61.242 61.300 -0.020 0.000 1.255 90 I CB -0.114 37.893 38.000 0.012 0.000 1.485 90 I HN 0.118 nan 8.210 nan 0.000 0.534 91 S N 4.852 120.509 115.700 -0.071 0.000 2.452 91 S HA 0.250 4.720 4.470 0.000 0.000 0.284 91 S C 0.399 174.924 174.600 -0.124 0.000 1.171 91 S CA -0.531 57.606 58.200 -0.105 0.000 1.064 91 S CB 0.791 63.960 63.200 -0.053 0.000 0.967 91 S HN 0.492 nan 8.310 nan 0.000 0.484 92 K N 1.911 122.168 120.400 -0.238 0.000 3.117 92 K HA -0.183 4.137 4.320 0.000 0.000 0.269 92 K C -0.857 175.691 176.600 -0.087 0.000 1.098 92 K CA 0.345 56.518 56.287 -0.190 0.000 0.785 92 K CB -2.574 29.915 32.500 -0.017 0.000 1.242 92 K HN 0.742 nan 8.250 nan 0.000 0.491 93 Y N -3.758 116.555 120.300 0.023 0.000 3.037 93 Y HA -0.216 4.334 4.550 0.000 0.000 0.204 93 Y C 0.598 176.499 175.900 0.002 0.000 1.275 93 Y CA 0.810 58.916 58.100 0.011 0.000 1.066 93 Y CB -1.488 36.981 38.460 0.015 0.000 1.305 93 Y HN 0.227 nan 8.280 nan 0.000 0.499 94 V N 0.083 120.042 119.914 0.076 0.000 3.279 94 V HA 0.782 4.902 4.120 0.000 0.000 0.296 94 V C -0.976 175.131 176.094 0.021 0.000 1.470 94 V CA -0.894 61.432 62.300 0.044 0.000 1.065 94 V CB 2.541 34.377 31.823 0.023 0.000 1.124 94 V HN 0.344 nan 8.190 nan 0.000 0.461 95 I N 0.246 120.827 120.570 0.017 0.000 2.892 95 I HA 0.742 4.912 4.170 0.000 0.000 0.306 95 I C -0.232 175.908 176.117 0.038 0.000 1.078 95 I CA -0.516 60.796 61.300 0.021 0.000 1.032 95 I CB 2.193 40.196 38.000 0.005 0.000 1.229 95 I HN 0.594 nan 8.210 nan 0.000 0.435 96 S N 2.210 117.944 115.700 0.057 0.000 2.481 96 S HA 0.067 4.537 4.470 0.000 0.000 0.276 96 S C 0.918 175.594 174.600 0.128 0.000 1.247 96 S CA -0.151 58.093 58.200 0.073 0.000 1.053 96 S CB 0.424 63.663 63.200 0.065 0.000 0.925 96 S HN 0.886 nan 8.310 nan 0.000 0.491 97 E N 3.191 123.467 120.200 0.126 0.000 2.274 97 E HA -0.157 4.193 4.350 0.000 0.000 0.194 97 E C 1.239 177.964 176.600 0.208 0.000 0.996 97 E CA 0.947 57.472 56.400 0.209 0.000 0.840 97 E CB 0.106 29.885 29.700 0.131 0.000 0.772 97 E HN 0.689 nan 8.360 nan 0.000 0.491 98 Q N 0.554 120.431 119.800 0.128 0.000 2.062 98 Q HA -0.096 4.244 4.340 0.000 0.000 0.196 98 Q C 1.770 177.827 176.000 0.095 0.000 0.967 98 Q CA 1.445 57.307 55.803 0.097 0.000 0.832 98 Q CB -0.123 28.652 28.738 0.062 0.000 0.899 98 Q HN 0.317 nan 8.270 nan 0.000 0.442 99 E N -0.919 119.340 120.200 0.099 0.000 2.150 99 E HA -0.138 4.212 4.350 0.000 0.000 0.193 99 E C 0.098 176.758 176.600 0.101 0.000 0.985 99 E CA 0.026 56.474 56.400 0.081 0.000 0.814 99 E CB 0.070 29.814 29.700 0.073 0.000 0.752 99 E HN 0.253 nan 8.360 nan 0.000 0.466 103 I N 1.942 122.430 120.570 -0.137 0.000 2.400 103 I HA -0.087 4.083 4.170 0.000 0.000 0.248 103 I C 2.291 178.285 176.117 -0.204 0.000 1.109 103 I CA 1.202 62.405 61.300 -0.162 0.000 1.425 103 I CB 0.081 37.973 38.000 -0.181 0.000 1.094 103 I HN 0.108 nan 8.210 nan 0.000 0.425 104 V N -1.236 118.486 119.914 -0.321 0.000 3.444 104 V HA -0.067 4.054 4.120 0.000 0.000 0.271 104 V C 2.153 178.199 176.094 -0.080 0.000 1.188 104 V CA 1.414 63.565 62.300 -0.248 0.000 1.168 104 V CB -1.026 30.575 31.823 -0.369 0.000 0.810 104 V HN 0.481 nan 8.190 nan 0.000 0.500 105 S N 1.248 116.905 115.700 -0.072 0.000 2.527 105 S HA -0.125 4.345 4.470 0.000 0.000 0.222 105 S C 1.745 176.334 174.600 -0.018 0.000 0.985 105 S CA 0.698 58.891 58.200 -0.013 0.000 0.921 105 S CB -0.471 62.718 63.200 -0.017 0.000 0.772 105 S HN 0.904 nan 8.310 nan 0.000 0.529 106 Q N 0.578 120.346 119.800 -0.053 0.000 2.365 106 Q HA 0.340 4.680 4.340 0.000 0.000 0.203 106 Q C 0.023 175.969 176.000 -0.091 0.000 0.929 106 Q CA -0.099 55.668 55.803 -0.061 0.000 0.948 106 Q CB -0.331 28.367 28.738 -0.066 0.000 1.043 106 Q HN 0.494 nan 8.270 nan 0.000 0.505 107 L N 1.154 122.308 121.223 -0.114 0.000 2.309 107 L HA 0.340 4.681 4.340 0.000 0.000 0.282 107 L C 0.129 176.799 176.870 -0.332 0.000 1.036 107 L CA -0.619 54.069 54.840 -0.253 0.000 0.806 107 L CB 1.601 43.456 42.059 -0.341 0.000 1.220 107 L HN 0.023 nan 8.230 nan 0.000 0.429 108 K N -0.626 119.552 120.400 -0.369 0.000 2.443 108 K HA 0.110 4.430 4.320 0.000 0.000 0.200 108 K C 0.073 176.462 176.600 -0.351 0.000 1.278 108 K CA -0.300 55.826 56.287 -0.268 0.000 0.925 108 K CB 0.316 32.745 32.500 -0.119 0.000 1.225 108 K HN 0.290 nan 8.250 nan 0.000 0.514 109 D N 1.358 121.535 120.400 -0.371 0.000 2.441 109 D HA 0.007 4.647 4.640 0.000 0.000 0.243 109 D C -1.146 174.968 176.300 -0.310 0.000 1.257 109 D CA 0.240 54.086 54.000 -0.257 0.000 1.027 109 D CB -0.200 40.491 40.800 -0.182 0.000 1.084 109 D HN -0.004 nan 8.370 nan 0.000 0.514 110 Y N 2.591 122.875 120.300 -0.028 0.000 2.487 110 Y HA 0.422 4.972 4.550 0.000 0.000 0.337 110 Y C -1.216 174.670 175.900 -0.023 0.000 1.076 110 Y CA -2.024 56.061 58.100 -0.026 0.000 1.115 110 Y CB 0.820 39.267 38.460 -0.021 0.000 1.235 110 Y HN 0.251 nan 8.280 nan 0.000 0.468 111 P HA 0.513 nan 4.420 nan 0.000 0.282 111 P C -1.152 176.236 177.300 0.145 0.000 1.287 111 P CA -0.411 62.810 63.100 0.203 0.000 0.792 111 P CB 1.512 33.265 31.700 0.089 0.000 1.163 112 V N -3.272 116.731 119.914 0.148 0.000 3.078 112 V HA 0.519 4.639 4.120 0.000 0.000 0.311 112 V C -0.562 175.570 176.094 0.063 0.000 1.138 112 V CA -1.071 61.271 62.300 0.070 0.000 1.007 112 V CB 2.021 33.882 31.823 0.064 0.000 1.045 112 V HN 0.268 nan 8.190 nan 0.000 0.432 113 I N 3.227 123.825 120.570 0.047 0.000 2.342 113 I HA 0.403 4.573 4.170 0.000 0.000 0.291 113 I C 0.186 176.374 176.117 0.118 0.000 1.010 113 I CA 0.222 61.600 61.300 0.131 0.000 1.308 113 I CB 0.864 38.943 38.000 0.132 0.000 1.400 113 I HN 0.985 nan 8.210 nan 0.000 0.488 114 N N 8.394 127.180 118.700 0.144 0.000 2.800 114 N HA 0.354 5.094 4.740 0.000 0.000 0.240 114 N C -2.776 172.772 175.510 0.064 0.000 1.096 114 N CA -1.391 51.694 53.050 0.057 0.000 0.877 114 N CB 1.396 39.889 38.487 0.010 0.000 1.138 114 N HN 0.185 nan 8.380 nan 0.000 0.509 115 P HA 0.097 nan 4.420 nan 0.000 0.276 115 P C -0.847 176.373 177.300 -0.133 0.000 1.235 115 P CA -0.211 62.927 63.100 0.063 0.000 0.772 115 P CB 1.369 33.039 31.700 -0.048 0.000 0.871 116 V N 5.529 125.349 119.914 -0.157 0.000 2.357 116 V HA 0.341 4.461 4.120 0.000 0.000 0.284 116 V C 0.112 176.137 176.094 -0.115 0.000 1.018 116 V CA -0.431 61.690 62.300 -0.299 0.000 0.841 116 V CB 0.887 32.242 31.823 -0.781 0.000 0.991 116 V HN 0.349 nan 8.190 nan 0.000 0.437 117 L N 3.826 124.949 121.223 -0.167 0.000 2.334 117 L HA 0.830 5.170 4.340 0.000 0.000 0.276 117 L C 1.140 177.971 176.870 -0.064 0.000 1.014 117 L CA -0.327 54.427 54.840 -0.144 0.000 0.815 117 L CB 1.606 43.409 42.059 -0.426 0.000 1.268 117 L HN 0.825 nan 8.230 nan 0.000 0.428 118 G N 1.546 110.350 108.800 0.006 0.000 2.157 118 G HA2 -0.276 3.684 3.960 0.000 0.000 0.239 118 G HA3 -0.276 3.684 3.960 0.000 0.000 0.239 118 G C 0.500 175.234 174.900 -0.276 0.000 0.982 118 G CA 0.330 45.305 45.100 -0.209 0.000 0.650 118 G HN 0.577 nan 8.290 nan 0.000 0.527 119 L N 1.488 122.687 121.223 -0.040 0.000 2.042 119 L HA -0.063 4.278 4.340 0.000 0.000 0.210 119 L C 2.932 179.786 176.870 -0.026 0.000 1.076 119 L CA 3.013 57.876 54.840 0.039 0.000 0.749 119 L CB -0.455 41.738 42.059 0.222 0.000 0.893 119 L HN 0.642 nan 8.230 nan 0.000 0.432 120 H N -0.988 118.127 119.070 0.075 0.000 2.422 120 H HA -0.189 4.367 4.556 0.000 0.000 0.298 120 H C 1.849 177.168 175.328 -0.015 0.000 1.098 120 H CA 1.586 57.646 56.048 0.020 0.000 1.315 120 H CB -0.604 29.161 29.762 0.005 0.000 1.382 120 H HN 0.421 nan 8.280 nan 0.000 0.523 121 K N 0.671 120.854 120.400 -0.362 0.000 2.057 121 K HA -0.020 4.301 4.320 0.000 0.000 0.207 121 K C 2.657 179.179 176.600 -0.131 0.000 1.049 121 K CA 1.014 57.189 56.287 -0.186 0.000 0.931 121 K CB 0.029 32.415 32.500 -0.190 0.000 0.714 121 K HN 0.207 nan 8.250 nan 0.000 0.440 122 L N 0.847 122.011 121.223 -0.098 0.000 2.017 122 L HA -0.200 4.140 4.340 0.000 0.000 0.208 122 L C 2.373 179.183 176.870 -0.100 0.000 1.073 122 L CA 1.238 56.053 54.840 -0.042 0.000 0.745 122 L CB -0.324 41.744 42.059 0.015 0.000 0.894 122 L HN 0.193 nan 8.230 nan 0.000 0.432 123 I N -0.680 119.840 120.570 -0.083 0.000 2.179 123 I HA -0.321 3.850 4.170 0.000 0.000 0.242 123 I C 2.444 178.368 176.117 -0.321 0.000 1.088 123 I CA 0.921 62.169 61.300 -0.085 0.000 1.357 123 I CB -0.229 37.777 38.000 0.009 0.000 1.051 123 I HN 0.223 nan 8.210 nan 0.000 0.409 124 L N 0.645 121.622 121.223 -0.410 0.000 2.127 124 L HA -0.186 4.154 4.340 0.000 0.000 0.211 124 L C 2.146 178.607 176.870 -0.680 0.000 1.089 124 L CA 1.874 56.272 54.840 -0.737 0.000 0.757 124 L CB -0.440 41.428 42.059 -0.319 0.000 0.899 124 L HN 0.172 nan 8.230 nan 0.000 0.434 125 L N -1.104 119.816 121.223 -0.505 0.000 2.313 125 L HA 0.150 4.491 4.340 0.000 0.000 0.214 125 L C 1.402 177.702 176.870 -0.950 0.000 1.119 125 L CA 0.298 54.732 54.840 -0.677 0.000 0.809 125 L CB -0.724 40.884 42.059 -0.752 0.000 0.933 125 L HN 0.394 nan 8.230 nan 0.000 0.449 126 G N -0.540 107.904 108.800 -0.595 0.000 2.521 126 G HA2 0.338 4.298 3.960 0.000 0.000 0.323 126 G HA3 0.338 4.298 3.960 0.000 0.000 0.323 126 G C -0.606 174.329 174.900 0.058 0.000 1.211 126 G CA -0.557 44.386 45.100 -0.262 0.000 0.979 126 G HN 0.217 nan 8.290 nan 0.000 0.490 127 N N -1.976 116.805 118.700 0.135 0.000 2.538 127 N HA 0.276 5.016 4.740 0.000 0.000 0.292 127 N C 1.143 176.739 175.510 0.143 0.000 1.262 127 N CA -0.104 53.034 53.050 0.147 0.000 0.976 127 N CB -0.144 38.429 38.487 0.143 0.000 1.161 127 N HN 0.232 nan 8.380 nan 0.000 0.598 128 T N -0.787 113.833 114.554 0.111 0.000 2.720 128 T HA -0.135 4.216 4.350 0.000 0.000 0.268 128 T C 1.193 175.976 174.700 0.137 0.000 1.037 128 T CA 1.241 63.398 62.100 0.095 0.000 1.144 128 T CB -0.586 68.325 68.868 0.071 0.000 0.864 128 T HN 0.435 nan 8.240 nan 0.000 0.444 129 F N 1.988 121.960 119.950 0.036 0.000 2.134 129 F HA -0.060 4.467 4.527 -0.001 0.000 0.299 129 F C 2.217 178.047 175.800 0.049 0.000 1.097 129 F CA 1.269 59.291 58.000 0.036 0.000 1.264 129 F CB -0.245 38.777 39.000 0.036 0.000 1.001 129 F HN 0.215 nan 8.300 nan 0.000 0.479 130 E N -0.218 120.054 120.200 0.119 0.000 2.107 130 E HA -0.181 4.169 4.350 0.000 0.000 0.191 130 E C 1.898 178.498 176.600 -0.001 0.000 0.982 130 E CA 1.304 57.736 56.400 0.053 0.000 0.809 130 E CB -0.416 29.413 29.700 0.215 0.000 0.756 130 E HN 0.584 nan 8.360 nan 0.000 0.459 131 N N 0.855 119.574 118.700 0.032 0.000 2.120 131 N HA -0.133 4.607 4.740 0.000 0.000 0.188 131 N C 1.941 177.430 175.510 -0.034 0.000 1.024 131 N CA 0.761 53.824 53.050 0.022 0.000 0.852 131 N CB -0.069 38.455 38.487 0.061 0.000 1.003 131 N HN 0.086 nan 8.380 nan 0.000 0.424 132 I N 1.443 121.967 120.570 -0.076 0.000 2.286 132 I HA -0.245 3.925 4.170 0.000 0.000 0.248 132 I C 1.649 177.671 176.117 -0.157 0.000 1.115 132 I CA 0.887 62.118 61.300 -0.115 0.000 1.392 132 I CB -0.267 37.650 38.000 -0.137 0.000 1.065 132 I HN 0.216 nan 8.210 nan 0.000 0.418 133 N N 0.424 118.993 118.700 -0.219 0.000 2.244 133 N HA -0.107 4.633 4.740 0.000 0.000 0.183 133 N C 1.920 177.370 175.510 -0.101 0.000 1.016 133 N CA 1.026 53.960 53.050 -0.194 0.000 0.866 133 N CB -0.277 38.071 38.487 -0.232 0.000 0.980 133 N HN 0.185 nan 8.380 nan 0.000 0.430 134 V N 0.877 120.753 119.914 -0.064 0.000 2.295 134 V HA -0.153 3.967 4.120 0.000 0.000 0.246 134 V C 2.452 178.520 176.094 -0.043 0.000 1.049 134 V CA 1.129 63.414 62.300 -0.025 0.000 1.024 134 V CB -0.481 31.343 31.823 0.003 0.000 0.648 134 V HN 0.043 nan 8.190 nan 0.000 0.447 135 V N -0.189 119.688 119.914 -0.062 0.000 2.407 135 V HA -0.181 3.939 4.120 0.000 0.000 0.248 135 V C 1.609 177.647 176.094 -0.094 0.000 1.055 135 V CA 1.614 63.865 62.300 -0.081 0.000 1.049 135 V CB -0.521 31.259 31.823 -0.073 0.000 0.662 135 V HN 0.552 nan 8.190 nan 0.000 0.455 139 S N 0.915 116.546 115.700 -0.114 0.000 2.453 139 S HA -0.102 4.368 4.470 0.000 0.000 0.231 139 S C 1.422 175.939 174.600 -0.139 0.000 1.005 139 S CA 1.616 59.750 58.200 -0.109 0.000 0.949 139 S CB -0.400 62.739 63.200 -0.103 0.000 0.774 139 S HN 0.561 nan 8.310 nan 0.000 0.510 140 N N 0.784 119.336 118.700 -0.246 0.000 2.453 140 N HA 0.024 4.764 4.740 0.000 0.000 0.183 140 N C 0.408 175.639 175.510 -0.465 0.000 1.041 140 N CA 0.967 53.776 53.050 -0.401 0.000 0.900 140 N CB -0.344 37.783 38.487 -0.599 0.000 0.961 140 N HN 0.599 nan 8.380 nan 0.000 0.443 141 Y N -0.339 119.961 120.300 -0.000 0.000 2.444 141 Y HA 0.267 4.818 4.550 0.001 0.000 0.249 141 Y C 0.643 176.548 175.900 0.009 0.000 1.134 141 Y CA -0.557 57.556 58.100 0.021 0.000 1.261 141 Y CB 0.019 38.514 38.460 0.060 0.000 1.143 141 Y HN -0.297 nan 8.280 nan 0.000 0.523 142 V N 1.135 121.099 119.914 0.083 0.000 2.557 142 V HA 0.209 4.329 4.120 0.000 0.000 0.301 142 V C 1.301 177.411 176.094 0.027 0.000 1.026 142 V CA 1.635 63.958 62.300 0.038 0.000 1.137 142 V CB 0.123 31.939 31.823 -0.012 0.000 0.917 142 V HN 0.736 nan 8.190 nan 0.000 0.484 143 G N 4.481 113.296 108.800 0.024 0.000 2.234 143 G HA2 -0.250 3.710 3.960 0.000 0.000 0.235 143 G HA3 -0.250 3.710 3.960 0.000 0.000 0.235 143 G C 0.326 175.235 174.900 0.014 0.000 0.997 143 G CA 0.082 45.189 45.100 0.012 0.000 0.623 143 G HN 0.950 nan 8.290 nan 0.000 0.514 144 R N 1.208 121.730 120.500 0.037 0.000 2.404 144 R HA 0.438 4.778 4.340 0.000 0.000 0.315 144 R C 0.722 177.010 176.300 -0.021 0.000 1.032 144 R CA 0.417 56.527 56.100 0.017 0.000 0.992 144 R CB 0.431 30.770 30.300 0.064 0.000 0.959 144 R HN 0.386 nan 8.270 nan 0.000 0.428 145 E N 2.338 122.510 120.200 -0.046 0.000 2.515 145 E HA -0.146 4.204 4.350 0.000 0.000 0.201 145 E C 0.561 177.104 176.600 -0.094 0.000 1.071 145 E CA 0.631 56.999 56.400 -0.053 0.000 0.880 145 E CB 0.243 29.917 29.700 -0.044 0.000 0.828 145 E HN 0.727 nan 8.360 nan 0.000 0.540 146 E N 1.619 121.705 120.200 -0.189 0.000 2.516 146 E HA -0.093 4.258 4.350 0.000 0.000 0.199 146 E C 1.064 177.634 176.600 -0.049 0.000 1.069 146 E CA 0.525 56.725 56.400 -0.334 0.000 0.876 146 E CB -0.142 29.007 29.700 -0.918 0.000 0.843 146 E HN 0.111 nan 8.360 nan 0.000 0.530 147 R N 0.006 120.496 120.500 -0.017 0.000 2.752 147 R HA 0.414 4.754 4.340 0.000 0.000 0.277 147 R C -1.687 174.615 176.300 0.004 0.000 1.024 147 R CA -0.775 55.344 56.100 0.031 0.000 0.866 147 R CB 0.164 30.494 30.300 0.050 0.000 1.278 147 R HN -0.017 nan 8.270 nan 0.000 0.473 148 I N 1.351 121.920 120.570 -0.001 0.000 2.418 148 I HA 0.535 4.705 4.170 0.000 0.000 0.287 148 I C -0.148 175.873 176.117 -0.160 0.000 1.008 148 I CA -1.004 60.237 61.300 -0.098 0.000 1.104 148 I CB 1.947 39.912 38.000 -0.059 0.000 1.264 148 I HN 0.800 nan 8.210 nan 0.000 0.438 149 A N 6.643 129.327 122.820 -0.226 0.000 2.305 149 A HA 0.777 5.097 4.320 0.000 0.000 0.322 149 A C -1.130 176.251 177.584 -0.338 0.000 1.187 149 A CA -0.220 51.723 52.037 -0.156 0.000 0.825 149 A CB 0.374 19.383 19.000 0.014 0.000 1.164 149 A HN 0.550 nan 8.150 nan 0.000 0.498 150 F N 1.792 121.763 119.950 0.034 0.000 2.366 150 F HA 0.354 4.882 4.527 0.001 0.000 0.366 150 F C -0.866 175.030 175.800 0.159 0.000 1.096 150 F CA -0.150 57.903 58.000 0.089 0.000 1.060 150 F CB 1.149 40.260 39.000 0.186 0.000 1.282 150 F HN 0.506 nan 8.300 nan 0.000 0.450 151 Y N 3.397 123.812 120.300 0.190 0.000 2.477 151 Y HA 0.304 4.854 4.550 -0.000 0.000 0.349 151 Y C -0.360 175.703 175.900 0.272 0.000 0.977 151 Y CA -0.729 57.503 58.100 0.219 0.000 1.214 151 Y CB 0.114 38.639 38.460 0.109 0.000 1.124 151 Y HN 0.338 nan 8.280 nan 0.000 0.521 152 F N 3.868 124.012 119.950 0.324 0.000 2.421 152 F HA 0.415 4.942 4.527 -0.000 0.000 0.358 152 F C 0.182 176.311 175.800 0.549 0.000 1.115 152 F CA -0.844 57.429 58.000 0.455 0.000 1.160 152 F CB 0.569 39.798 39.000 0.383 0.000 1.123 152 F HN 0.193 nan 8.300 nan 0.000 0.508 153 V N 1.610 121.835 119.914 0.518 0.000 2.709 153 V HA 0.511 4.631 4.120 0.000 0.000 0.308 153 V C -0.467 175.311 176.094 -0.527 0.000 1.062 153 V CA -1.068 61.374 62.300 0.236 0.000 0.901 153 V CB 1.896 33.836 31.823 0.196 0.000 1.003 153 V HN 0.665 nan 8.190 nan 0.000 0.425 154 N N 3.784 121.853 118.700 -1.052 0.000 2.421 154 N HA 0.140 4.880 4.740 0.000 0.000 0.260 154 N C 1.147 176.331 175.510 -0.543 0.000 1.173 154 N CA 0.216 52.541 53.050 -1.208 0.000 0.960 154 N CB 0.625 38.414 38.487 -1.163 0.000 1.273 154 N HN 0.958 nan 8.380 nan 0.000 0.497 155 R N 3.898 124.170 120.500 -0.380 0.000 2.112 155 R HA -0.227 4.113 4.340 0.000 0.000 0.242 155 R C 0.768 176.998 176.300 -0.117 0.000 1.137 155 R CA 1.722 57.720 56.100 -0.170 0.000 0.944 155 R CB -0.002 30.232 30.300 -0.110 0.000 0.857 155 R HN 0.533 nan 8.270 nan 0.000 0.435 156 N N 0.176 118.801 118.700 -0.124 0.000 2.104 156 N HA -0.142 4.598 4.740 0.000 0.000 0.190 156 N C 1.873 177.356 175.510 -0.045 0.000 1.024 156 N CA 1.419 54.429 53.050 -0.067 0.000 0.853 156 N CB -0.437 38.016 38.487 -0.057 0.000 1.008 156 N HN 0.094 nan 8.380 nan 0.000 0.424 157 V N 1.911 121.778 119.914 -0.078 0.000 2.287 157 V HA -0.208 3.912 4.120 0.000 0.000 0.248 157 V C 2.275 178.392 176.094 0.038 0.000 1.053 157 V CA 1.379 63.669 62.300 -0.017 0.000 1.027 157 V CB -0.398 31.413 31.823 -0.019 0.000 0.646 157 V HN 0.236 nan 8.190 nan 0.000 0.447 158 I N -0.294 120.293 120.570 0.028 0.000 2.202 158 I HA -0.230 3.940 4.170 0.000 0.000 0.242 158 I C 2.574 178.733 176.117 0.069 0.000 1.091 158 I CA 1.847 63.191 61.300 0.073 0.000 1.368 158 I CB -0.408 37.624 38.000 0.054 0.000 1.058 158 I HN 0.383 nan 8.210 nan 0.000 0.410 159 E N 1.604 121.819 120.200 0.025 0.000 2.110 159 E HA -0.239 4.111 4.350 0.000 0.000 0.193 159 E C 2.039 178.652 176.600 0.021 0.000 0.988 159 E CA 1.386 57.795 56.400 0.015 0.000 0.804 159 E CB 0.138 29.836 29.700 -0.003 0.000 0.745 159 E HN 0.389 nan 8.360 nan 0.000 0.458 160 K N -1.211 119.210 120.400 0.034 0.000 2.228 160 K HA -0.102 4.218 4.320 0.000 0.000 0.202 160 K C 2.028 178.663 176.600 0.059 0.000 1.051 160 K CA 1.081 57.389 56.287 0.035 0.000 0.960 160 K CB -0.102 32.418 32.500 0.033 0.000 0.743 160 K HN 0.216 nan 8.250 nan 0.000 0.458 161 H N 0.121 119.188 119.070 -0.006 0.000 2.294 161 H HA 0.115 4.671 4.556 -0.000 0.000 0.306 161 H C -0.055 175.269 175.328 -0.006 0.000 1.065 161 H CA 1.100 57.145 56.048 -0.006 0.000 1.343 161 H CB 0.466 30.224 29.762 -0.007 0.000 1.396 161 H HN -0.047 nan 8.280 nan 0.000 0.506 162 S N -0.614 115.053 115.700 -0.054 0.000 2.571 162 S HA 0.246 4.716 4.470 0.000 0.000 0.238 162 S C 0.619 175.208 174.600 -0.019 0.000 1.153 162 S CA -0.095 58.045 58.200 -0.100 0.000 1.141 162 S CB 0.709 63.852 63.200 -0.094 0.000 1.133 162 S HN 0.405 nan 8.310 nan 0.000 0.464 163 S N 4.701 120.386 115.700 -0.025 0.000 2.383 163 S HA 0.030 4.500 4.470 0.000 0.000 0.229 163 S C -1.006 173.587 174.600 -0.012 0.000 1.030 163 S CA 1.611 59.803 58.200 -0.012 0.000 1.002 163 S CB -0.662 62.529 63.200 -0.015 0.000 0.829 163 S HN 0.652 nan 8.310 nan 0.000 0.467 164 P HA -0.035 nan 4.420 nan 0.000 0.217 164 P C 1.318 178.612 177.300 -0.011 0.000 1.150 164 P CA 0.773 63.864 63.100 -0.015 0.000 0.832 164 P CB -0.051 31.639 31.700 -0.017 0.000 0.787 165 I N -1.175 119.393 120.570 -0.005 0.000 2.286 165 I HA -0.166 4.004 4.170 0.000 0.000 0.248 165 I C 2.152 178.268 176.117 -0.001 0.000 1.115 165 I CA 1.239 62.541 61.300 0.003 0.000 1.392 165 I CB -1.471 36.546 38.000 0.029 0.000 1.065 165 I HN -0.000 nan 8.210 nan 0.000 0.418 166 L N 0.881 122.106 121.223 0.004 0.000 2.046 166 L HA -0.185 4.155 4.340 0.000 0.000 0.208 166 L C 2.118 178.980 176.870 -0.013 0.000 1.077 166 L CA 1.945 56.784 54.840 -0.002 0.000 0.747 166 L CB -0.861 41.198 42.059 0.000 0.000 0.896 166 L HN 0.199 nan 8.230 nan 0.000 0.432 167 D N -0.903 119.489 120.400 -0.013 0.000 2.219 167 D HA -0.141 4.499 4.640 0.000 0.000 0.205 167 D C 2.207 178.493 176.300 -0.023 0.000 0.970 167 D CA 0.983 54.973 54.000 -0.016 0.000 0.851 167 D CB 0.251 41.044 40.800 -0.013 0.000 0.943 167 D HN 0.408 nan 8.370 nan 0.000 0.488 168 L N 0.366 121.574 121.223 -0.025 0.000 2.027 168 L HA -0.123 4.217 4.340 0.000 0.000 0.206 168 L C 2.713 179.554 176.870 -0.048 0.000 1.074 168 L CA 0.442 55.261 54.840 -0.034 0.000 0.745 168 L CB -0.296 41.742 42.059 -0.034 0.000 0.898 168 L HN 0.071 nan 8.230 nan 0.000 0.433 169 L N -0.253 120.939 121.223 -0.051 0.000 2.012 169 L HA -0.269 4.071 4.340 0.000 0.000 0.210 169 L C 2.603 179.429 176.870 -0.074 0.000 1.073 169 L CA 1.571 56.365 54.840 -0.077 0.000 0.748 169 L CB -0.398 41.621 42.059 -0.066 0.000 0.891 169 L HN 0.345 nan 8.230 nan 0.000 0.431 170 E N -0.638 119.534 120.200 -0.047 0.000 2.153 170 E HA -0.280 4.070 4.350 0.000 0.000 0.194 170 E C 1.952 178.530 176.600 -0.037 0.000 0.988 170 E CA 1.109 57.487 56.400 -0.037 0.000 0.811 170 E CB -0.019 29.669 29.700 -0.021 0.000 0.746 170 E HN 0.514 nan 8.360 nan 0.000 0.466 171 E N 0.919 121.096 120.200 -0.038 0.000 2.072 171 E HA -0.147 4.203 4.350 0.000 0.000 0.190 171 E C 2.233 178.806 176.600 -0.044 0.000 0.982 171 E CA 1.456 57.835 56.400 -0.035 0.000 0.803 171 E CB 0.186 29.867 29.700 -0.032 0.000 0.755 171 E HN 0.215 nan 8.360 nan 0.000 0.453 172 V N 0.002 119.879 119.914 -0.061 0.000 2.871 172 V HA 0.012 4.132 4.120 0.000 0.000 0.256 172 V C 1.387 177.434 176.094 -0.077 0.000 1.082 172 V CA 0.594 62.851 62.300 -0.071 0.000 1.105 172 V CB -0.842 30.928 31.823 -0.090 0.000 0.713 172 V HN 0.164 nan 8.190 nan 0.000 0.473 173 V N -0.346 119.518 119.914 -0.085 0.000 3.083 173 V HA 0.496 4.616 4.120 0.000 0.000 0.306 173 V C 1.549 177.615 176.094 -0.047 0.000 1.077 173 V CA 0.496 62.746 62.300 -0.083 0.000 1.073 173 V CB 0.722 32.483 31.823 -0.102 0.000 1.081 173 V HN 0.509 nan 8.190 nan 0.000 0.474 174 T N -1.297 113.235 114.554 -0.037 0.000 3.044 174 T HA 0.241 4.592 4.350 0.000 0.000 0.255 174 T C 0.815 175.524 174.700 0.015 0.000 1.073 174 T CA 0.613 62.707 62.100 -0.010 0.000 1.125 174 T CB -0.038 68.827 68.868 -0.004 0.000 0.908 174 T HN 0.689 nan 8.240 nan 0.000 0.480 175 S N 0.108 115.815 115.700 0.012 0.000 2.569 175 S HA 0.761 5.231 4.470 0.000 0.000 0.280 175 S C -1.257 173.368 174.600 0.041 0.000 1.111 175 S CA -0.867 57.372 58.200 0.065 0.000 0.887 175 S CB 1.710 65.011 63.200 0.170 0.000 1.095 175 S HN 0.365 nan 8.310 nan 0.000 0.476 176 I N 2.689 123.304 120.570 0.074 0.000 2.534 176 I HA 0.432 4.602 4.170 0.000 0.000 0.288 176 I C -1.315 174.860 176.117 0.097 0.000 1.077 176 I CA -0.491 60.845 61.300 0.060 0.000 1.051 176 I CB 1.556 39.577 38.000 0.035 0.000 1.234 176 I HN 0.294 nan 8.210 nan 0.000 0.425 177 L N 5.509 126.794 121.223 0.103 0.000 2.346 177 L HA 0.614 4.954 4.340 0.000 0.000 0.274 177 L C -0.436 176.484 176.870 0.082 0.000 1.007 177 L CA -0.562 54.353 54.840 0.126 0.000 0.818 177 L CB 2.230 44.403 42.059 0.190 0.000 1.284 177 L HN 0.587 nan 8.230 nan 0.000 0.424 178 E N 3.020 123.265 120.200 0.076 0.000 2.218 178 E HA 0.435 4.785 4.350 0.000 0.000 0.263 178 E C -1.167 175.471 176.600 0.063 0.000 0.879 178 E CA -0.637 55.801 56.400 0.063 0.000 0.762 178 E CB 1.728 31.456 29.700 0.046 0.000 1.166 178 E HN 0.483 nan 8.360 nan 0.000 0.415 179 I N 4.284 124.900 120.570 0.077 0.000 2.471 179 I HA 0.163 4.333 4.170 0.000 0.000 0.286 179 I C 0.598 176.747 176.117 0.054 0.000 1.079 179 I CA 0.110 61.448 61.300 0.063 0.000 1.398 179 I CB 0.800 38.850 38.000 0.083 0.000 1.403 179 I HN 0.536 nan 8.210 nan 0.000 0.530 180 T N 0.101 114.673 114.554 0.031 0.000 2.864 180 T HA 0.278 4.628 4.350 0.000 0.000 0.289 180 T C 0.575 175.282 174.700 0.011 0.000 1.082 180 T CA -0.795 61.319 62.100 0.023 0.000 1.009 180 T CB 2.076 70.956 68.868 0.019 0.000 1.234 180 T HN 0.444 nan 8.240 nan 0.000 0.526 181 D N 0.898 121.302 120.400 0.008 0.000 2.117 181 D HA -0.118 4.523 4.640 0.000 0.000 0.197 181 D C 2.325 178.622 176.300 -0.005 0.000 0.987 181 D CA 2.031 56.031 54.000 0.001 0.000 0.829 181 D CB -0.246 40.554 40.800 0.001 0.000 0.961 181 D HN 0.703 nan 8.370 nan 0.000 0.460 182 S N -0.525 115.174 115.700 -0.002 0.000 2.453 182 S HA 0.198 4.668 4.470 0.000 0.000 0.231 182 S C 1.160 175.754 174.600 -0.009 0.000 1.005 182 S CA 0.862 59.059 58.200 -0.005 0.000 0.949 182 S CB 0.585 63.785 63.200 -0.001 0.000 0.774 182 S HN 0.386 nan 8.310 nan 0.000 0.510 183 G N 0.297 109.093 108.800 -0.008 0.000 2.368 183 G HA2 0.314 4.274 3.960 0.000 0.000 0.269 183 G HA3 0.314 4.274 3.960 0.000 0.000 0.269 183 G C -1.786 173.113 174.900 -0.003 0.000 1.291 183 G CA -0.797 44.293 45.100 -0.016 0.000 0.903 183 G HN 0.291 nan 8.290 nan 0.000 0.483 184 I N 1.562 122.133 120.570 0.001 0.000 2.321 184 I HA 0.381 4.552 4.170 0.000 0.000 0.291 184 I C 0.131 176.280 176.117 0.053 0.000 0.998 184 I CA -0.570 60.750 61.300 0.034 0.000 1.227 184 I CB 1.326 39.355 38.000 0.048 0.000 1.368 184 I HN 0.252 nan 8.210 nan 0.000 0.466 185 I N 6.830 127.432 120.570 0.053 0.000 2.441 185 I HA 0.220 4.390 4.170 0.000 0.000 0.287 185 I C 0.157 176.318 176.117 0.073 0.000 1.049 185 I CA -0.351 60.981 61.300 0.052 0.000 1.381 185 I CB 0.772 38.796 38.000 0.039 0.000 1.409 185 I HN 0.416 nan 8.210 nan 0.000 0.523 186 I N 7.220 127.832 120.570 0.070 0.000 2.260 186 I HA 0.092 4.262 4.170 0.000 0.000 0.297 186 I C 1.192 177.342 176.117 0.056 0.000 1.143 186 I CA -0.027 61.320 61.300 0.079 0.000 1.271 186 I CB 0.051 38.089 38.000 0.064 0.000 1.461 186 I HN 0.638 nan 8.210 nan 0.000 0.530 187 K N 3.911 124.345 120.400 0.056 0.000 2.155 187 K HA -0.009 4.311 4.320 0.000 0.000 0.203 187 K C 0.720 177.341 176.600 0.034 0.000 1.052 187 K CA 1.046 57.356 56.287 0.038 0.000 0.948 187 K CB 0.198 32.718 32.500 0.033 0.000 0.728 187 K HN 0.403 nan 8.250 nan 0.000 0.448 188 K N -0.003 120.424 120.400 0.045 0.000 2.527 188 K HA 0.278 4.598 4.320 0.000 0.000 0.260 188 K C -1.750 174.883 176.600 0.055 0.000 0.937 188 K CA -0.533 55.776 56.287 0.038 0.000 0.826 188 K CB 2.276 34.792 32.500 0.026 0.000 1.359 188 K HN -0.074 nan 8.250 nan 0.000 0.434 189 S N 2.979 118.704 115.700 0.041 0.000 2.552 189 S HA 0.348 4.818 4.470 0.000 0.000 0.272 189 S C 0.491 175.109 174.600 0.029 0.000 1.150 189 S CA -0.800 57.429 58.200 0.048 0.000 0.849 189 S CB 1.035 64.253 63.200 0.030 0.000 1.113 189 S HN 0.669 nan 8.310 nan 0.000 0.458 190 I N 1.677 122.267 120.570 0.033 0.000 2.394 190 I HA -0.038 4.132 4.170 0.000 0.000 0.251 190 I C 0.681 176.801 176.117 0.006 0.000 1.136 190 I CA 0.965 62.276 61.300 0.019 0.000 1.425 190 I CB -0.060 37.954 38.000 0.024 0.000 1.079 190 I HN 0.485 nan 8.210 nan 0.000 0.425 191 K N 2.024 122.422 120.400 -0.003 0.000 2.278 191 K HA 0.047 4.367 4.320 0.000 0.000 0.289 191 K C 0.180 176.775 176.600 -0.008 0.000 1.080 191 K CA -0.069 56.211 56.287 -0.012 0.000 0.934 191 K CB 0.296 32.777 32.500 -0.031 0.000 1.093 191 K HN 0.160 nan 8.250 nan 0.000 0.459 192 D N 2.027 122.425 120.400 -0.004 0.000 2.357 192 D HA -0.239 4.402 4.640 0.000 0.000 0.216 192 D C 1.311 177.610 176.300 -0.003 0.000 0.973 192 D CA 1.173 55.172 54.000 -0.002 0.000 0.912 192 D CB 0.203 41.002 40.800 -0.001 0.000 0.900 192 D HN 0.661 nan 8.370 nan 0.000 0.501 193 E N 0.812 121.009 120.200 -0.006 0.000 2.140 193 E HA -0.032 4.319 4.350 0.000 0.000 0.191 193 E C 1.881 178.477 176.600 -0.007 0.000 0.973 193 E CA 0.346 56.742 56.400 -0.006 0.000 0.829 193 E CB -0.320 29.375 29.700 -0.009 0.000 0.781 193 E HN 0.305 nan 8.360 nan 0.000 0.466 194 I N 2.136 122.699 120.570 -0.011 0.000 2.830 194 I HA -0.005 4.165 4.170 0.000 0.000 0.263 194 I C 1.284 177.401 176.117 0.000 0.000 1.230 194 I CA -0.012 61.282 61.300 -0.011 0.000 1.480 194 I CB -0.394 37.589 38.000 -0.029 0.000 1.095 194 I HN 0.019 nan 8.210 nan 0.000 0.455 195 A N 1.332 124.154 122.820 0.005 0.000 2.584 195 A HA 0.284 4.604 4.320 0.000 0.000 0.239 195 A C 1.546 179.137 177.584 0.012 0.000 1.043 195 A CA 0.930 52.974 52.037 0.012 0.000 0.756 195 A CB -0.459 18.547 19.000 0.011 0.000 0.963 195 A HN 0.732 nan 8.150 nan 0.000 0.511 196 G N 1.612 110.422 108.800 0.017 0.000 2.253 196 G HA2 -0.227 3.733 3.960 0.000 0.000 0.251 196 G HA3 -0.227 3.733 3.960 0.000 0.000 0.251 196 G C 0.413 175.322 174.900 0.016 0.000 0.998 196 G CA 0.590 45.700 45.100 0.015 0.000 0.621 196 G HN 0.790 nan 8.290 nan 0.000 0.524 197 K N 0.495 120.904 120.400 0.015 0.000 2.202 197 K HA 0.604 4.925 4.320 0.000 0.000 0.264 197 K C 0.480 177.093 176.600 0.022 0.000 1.010 197 K CA -0.192 56.103 56.287 0.014 0.000 0.940 197 K CB 1.099 33.605 32.500 0.008 0.000 0.983 197 K HN 0.389 nan 8.250 nan 0.000 0.475 198 I N 1.956 122.537 120.570 0.019 0.000 2.474 198 I HA 0.256 4.426 4.170 0.000 0.000 0.294 198 I C -0.147 175.982 176.117 0.020 0.000 1.005 198 I CA -1.164 60.149 61.300 0.022 0.000 1.113 198 I CB 1.897 39.906 38.000 0.015 0.000 1.289 198 I HN 0.237 nan 8.210 nan 0.000 0.436 199 V N 1.540 121.470 119.914 0.027 0.000 2.914 199 V HA 0.611 4.731 4.120 0.000 0.000 0.314 199 V C -0.232 175.854 176.094 -0.013 0.000 1.084 199 V CA -0.478 61.834 62.300 0.020 0.000 0.963 199 V CB 1.881 33.739 31.823 0.058 0.000 1.025 199 V HN 0.682 nan 8.190 nan 0.000 0.432 200 S N 3.469 119.146 115.700 -0.038 0.000 2.060 200 S HA 0.425 4.895 4.470 0.000 0.000 0.156 200 S C -1.479 173.039 174.600 -0.136 0.000 1.690 200 S CA -0.661 57.488 58.200 -0.085 0.000 1.238 200 S CB 1.006 64.172 63.200 -0.056 0.000 1.150 200 S HN 0.899 nan 8.310 nan 0.000 0.437 201 P HA -0.014 nan 4.420 nan 0.000 0.223 201 P C 0.790 177.819 177.300 -0.451 0.000 1.151 201 P CA 0.561 63.444 63.100 -0.363 0.000 0.787 201 P CB 0.215 31.511 31.700 -0.673 0.000 0.788 202 L N -0.505 120.454 121.223 -0.440 0.000 2.558 202 L HA 0.148 4.488 4.340 0.000 0.000 0.225 202 L C 1.619 178.432 176.870 -0.095 0.000 1.128 202 L CA 0.094 54.763 54.840 -0.286 0.000 0.868 202 L CB -1.053 40.846 42.059 -0.267 0.000 1.006 202 L HN 0.008 nan 8.230 nan 0.000 0.454 203 L N 0.000 121.174 121.223 -0.081 0.000 2.949 203 L HA 0.000 4.340 4.340 0.000 0.000 0.249 203 L CA 0.000 54.820 54.840 -0.033 0.000 0.813 203 L CB 0.000 42.040 42.059 -0.031 0.000 0.961 203 L HN 0.000 nan 8.230 nan 0.000 0.502