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 2zu0_1_C DATA FIRST_RESID 1 DATA SEQUENCE MLSIKDLHVS VEDKAILRGL SLDVHPGEVH AIMGPNGSGK STLSATLAGR DATA SEQUENCE EDYEVTGGTV EFKGKDLLAL SPEDRAGEGI FMAFQYPVEI PGVSNQFFLQ DATA SEQUENCE TALNAVRSYR GQETLDRFDF QDLMEEKIAL LKMPEDLLTR SVNVGFSGGE DATA SEQUENCE KKRNDILQMA VLEPELCILD ESDSGLDIDA LKVVADGVNS LRDGKRSFII DATA SEQUENCE VTHYQRILDY IKPDYVHVLY QGRIVKSGDF TLVKQLEEQG YGWLTEQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.320 176.300 0.033 0.000 1.140 1 M CA 0.000 55.238 55.300 -0.103 0.000 0.988 1 M CB 0.000 32.543 32.600 -0.095 0.000 1.302 2 L N 2.001 123.308 121.223 0.141 0.000 2.356 2 L HA 0.864 5.203 4.340 -0.001 0.000 0.277 2 L C -1.077 175.835 176.870 0.070 0.000 0.996 2 L CA -0.170 54.784 54.840 0.189 0.000 0.822 2 L CB 2.155 44.307 42.059 0.154 0.000 1.256 2 L HN 0.288 nan 8.230 nan 0.000 0.413 3 S N 6.037 121.770 115.700 0.055 0.000 2.756 3 S HA 0.671 5.140 4.470 -0.001 0.000 0.303 3 S C -0.864 173.735 174.600 -0.001 0.000 1.135 3 S CA -0.521 57.689 58.200 0.018 0.000 1.066 3 S CB 0.355 63.569 63.200 0.022 0.000 1.008 3 S HN 0.518 nan 8.310 nan 0.000 0.482 4 I N 4.012 124.563 120.570 -0.033 0.000 2.339 4 I HA 0.511 4.680 4.170 -0.001 0.000 0.290 4 I C -0.322 175.773 176.117 -0.037 0.000 0.994 4 I CA -0.749 60.526 61.300 -0.042 0.000 1.191 4 I CB 1.659 39.614 38.000 -0.075 0.000 1.343 4 I HN 0.366 nan 8.210 nan 0.000 0.458 5 K N 4.745 125.135 120.400 -0.017 0.000 2.426 5 K HA 0.267 4.586 4.320 -0.001 0.000 0.254 5 K C -0.348 176.260 176.600 0.013 0.000 0.936 5 K CA -0.397 55.886 56.287 -0.006 0.000 0.801 5 K CB 0.906 33.410 32.500 0.006 0.000 1.139 5 K HN 0.487 nan 8.250 nan 0.000 0.424 6 D N 2.516 122.922 120.400 0.009 0.000 2.701 6 D HA -0.232 4.407 4.640 -0.001 0.000 0.235 6 D C -0.882 175.472 176.300 0.089 0.000 1.155 6 D CA 0.588 54.617 54.000 0.049 0.000 0.649 6 D CB -0.523 40.342 40.800 0.108 0.000 1.050 6 D HN 0.567 nan 8.370 nan 0.000 0.425 7 L N 1.366 122.578 121.223 -0.017 0.000 2.477 7 L HA 0.131 4.470 4.340 -0.001 0.000 0.272 7 L C 0.222 177.026 176.870 -0.109 0.000 1.157 7 L CA 0.258 55.092 54.840 -0.010 0.000 0.889 7 L CB 0.368 42.399 42.059 -0.047 0.000 1.158 7 L HN 0.208 nan 8.230 nan 0.000 0.473 8 H N 4.464 123.527 119.070 -0.011 0.000 2.547 8 H HA 0.462 5.017 4.556 -0.001 0.000 0.342 8 H C -0.957 174.370 175.328 -0.001 0.000 1.048 8 H CA -0.650 55.394 56.048 -0.007 0.000 1.204 8 H CB 2.242 32.001 29.762 -0.006 0.000 1.493 8 H HN 0.300 nan 8.280 nan 0.000 0.511 9 V N 2.839 122.800 119.914 0.079 0.000 2.686 9 V HA 0.259 4.378 4.120 -0.001 0.000 0.306 9 V C -0.225 175.903 176.094 0.056 0.000 1.065 9 V CA -0.799 61.545 62.300 0.073 0.000 0.894 9 V CB 1.986 33.856 31.823 0.077 0.000 1.004 9 V HN 0.886 nan 8.190 nan 0.000 0.424 10 S N 3.122 118.845 115.700 0.038 0.000 2.566 10 S HA 0.900 5.369 4.470 -0.001 0.000 0.298 10 S C -1.001 173.563 174.600 -0.060 0.000 1.083 10 S CA -0.820 57.379 58.200 -0.003 0.000 0.978 10 S CB 2.137 65.334 63.200 -0.005 0.000 1.073 10 S HN 0.489 nan 8.310 nan 0.000 0.491 11 V N 1.877 121.728 119.914 -0.107 0.000 2.444 11 V HA 0.493 4.612 4.120 -0.001 0.000 0.294 11 V C -0.012 175.991 176.094 -0.152 0.000 1.022 11 V CA -0.682 61.485 62.300 -0.222 0.000 0.850 11 V CB 0.652 32.303 31.823 -0.287 0.000 0.992 11 V HN 1.137 nan 8.190 nan 0.000 0.426 12 E N 2.920 123.030 120.200 -0.151 0.000 2.360 12 E HA -0.292 4.057 4.350 -0.001 0.000 0.238 12 E C 0.177 176.735 176.600 -0.070 0.000 1.186 12 E CA 0.753 57.093 56.400 -0.100 0.000 0.719 12 E CB -0.948 28.696 29.700 -0.094 0.000 1.236 12 E HN 1.064 nan 8.360 nan 0.000 0.386 13 D N -1.452 118.910 120.400 -0.062 0.000 3.028 13 D HA -0.200 4.439 4.640 -0.001 0.000 0.207 13 D C 0.125 176.404 176.300 -0.035 0.000 1.100 13 D CA 1.827 55.802 54.000 -0.041 0.000 0.995 13 D CB -0.316 40.463 40.800 -0.034 0.000 1.108 13 D HN 0.373 nan 8.370 nan 0.000 0.421 14 K N 0.607 120.981 120.400 -0.043 0.000 2.213 14 K HA 0.676 4.995 4.320 -0.001 0.000 0.270 14 K C -0.426 176.159 176.600 -0.026 0.000 1.002 14 K CA -0.496 55.771 56.287 -0.034 0.000 0.868 14 K CB 1.045 33.520 32.500 -0.041 0.000 1.093 14 K HN 0.064 nan 8.250 nan 0.000 0.454 15 A N 6.229 129.042 122.820 -0.012 0.000 2.444 15 A HA 0.155 4.474 4.320 -0.001 0.000 0.273 15 A C 0.802 178.379 177.584 -0.013 0.000 1.136 15 A CA -0.350 51.690 52.037 0.004 0.000 0.799 15 A CB -0.108 18.906 19.000 0.023 0.000 1.081 15 A HN 0.754 nan 8.150 nan 0.000 0.509 16 I N 2.427 122.990 120.570 -0.011 0.000 2.962 16 I HA 0.114 4.283 4.170 -0.001 0.000 0.246 16 I C 0.844 176.933 176.117 -0.046 0.000 1.091 16 I CA 0.826 62.110 61.300 -0.026 0.000 1.469 16 I CB -1.173 36.827 38.000 -0.000 0.000 1.324 16 I HN 0.476 nan 8.210 nan 0.000 0.461 17 L N 2.346 123.545 121.223 -0.040 0.000 2.276 17 L HA 0.320 4.660 4.340 -0.001 0.000 0.286 17 L C 0.248 177.031 176.870 -0.147 0.000 1.061 17 L CA -0.041 54.745 54.840 -0.091 0.000 0.807 17 L CB 0.702 42.712 42.059 -0.082 0.000 1.177 17 L HN 0.160 nan 8.230 nan 0.000 0.429 18 R N 2.792 123.160 120.500 -0.220 0.000 3.026 18 R HA 0.332 4.671 4.340 -0.001 0.000 0.317 18 R C 0.373 176.305 176.300 -0.612 0.000 1.278 18 R CA -0.139 55.757 56.100 -0.339 0.000 1.407 18 R CB 0.964 31.208 30.300 -0.093 0.000 1.368 18 R HN 0.972 nan 8.270 nan 0.000 0.612 19 G N 1.249 109.486 108.800 -0.937 0.000 2.226 19 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.176 19 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.176 19 G C -0.261 174.500 174.900 -0.231 0.000 1.042 19 G CA -0.675 44.093 45.100 -0.552 0.000 0.732 19 G HN 0.404 nan 8.290 nan 0.000 0.494 20 L N 1.092 122.189 121.223 -0.211 0.000 2.410 20 L HA 0.667 5.006 4.340 -0.001 0.000 0.273 20 L C 0.137 176.944 176.870 -0.105 0.000 1.152 20 L CA 0.026 54.786 54.840 -0.134 0.000 0.855 20 L CB 0.921 42.903 42.059 -0.129 0.000 1.129 20 L HN 0.171 nan 8.230 nan 0.000 0.463 21 S N 5.688 121.330 115.700 -0.096 0.000 2.538 21 S HA 0.782 5.251 4.470 -0.001 0.000 0.288 21 S C -1.250 173.271 174.600 -0.130 0.000 1.108 21 S CA -0.519 57.630 58.200 -0.086 0.000 0.971 21 S CB 1.874 65.041 63.200 -0.055 0.000 1.041 21 S HN 0.542 nan 8.310 nan 0.000 0.483 22 L N 2.583 123.721 121.223 -0.141 0.000 2.505 22 L HA 0.697 5.036 4.340 -0.001 0.000 0.259 22 L C -2.086 174.686 176.870 -0.163 0.000 0.952 22 L CA -0.236 54.475 54.840 -0.215 0.000 0.840 22 L CB 2.389 44.286 42.059 -0.270 0.000 1.358 22 L HN 0.585 nan 8.230 nan 0.000 0.409 23 D N 2.308 122.600 120.400 -0.181 0.000 2.593 23 D HA 0.689 5.328 4.640 -0.001 0.000 0.251 23 D C -1.565 174.634 176.300 -0.167 0.000 1.140 23 D CA 0.029 53.968 54.000 -0.101 0.000 0.855 23 D CB 2.081 42.850 40.800 -0.051 0.000 1.267 23 D HN 0.355 nan 8.370 nan 0.000 0.532 24 V N 4.312 124.177 119.914 -0.082 0.000 2.483 24 V HA 0.380 4.499 4.120 -0.001 0.000 0.297 24 V C -0.254 175.983 176.094 0.237 0.000 1.027 24 V CA -0.709 61.525 62.300 -0.109 0.000 0.855 24 V CB 1.556 33.213 31.823 -0.277 0.000 0.995 24 V HN 0.617 nan 8.190 nan 0.000 0.424 25 H N 4.112 123.234 119.070 0.087 0.000 2.544 25 H HA 0.390 4.945 4.556 -0.001 0.000 0.342 25 H C -2.429 172.972 175.328 0.121 0.000 1.185 25 H CA -2.421 53.682 56.048 0.091 0.000 1.264 25 H CB 2.175 32.000 29.762 0.105 0.000 1.607 25 H HN 0.384 nan 8.280 nan 0.000 0.550 26 P HA -0.086 nan 4.420 nan 0.000 0.265 26 P C 0.734 178.141 177.300 0.178 0.000 1.187 26 P CA 1.344 64.525 63.100 0.135 0.000 0.766 26 P CB 0.334 32.075 31.700 0.068 0.000 0.820 27 G N 1.131 110.035 108.800 0.174 0.000 2.162 27 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.260 27 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.260 27 G C -0.147 174.904 174.900 0.250 0.000 0.976 27 G CA -0.124 45.096 45.100 0.199 0.000 0.655 27 G HN 0.578 nan 8.290 nan 0.000 0.533 28 E N -0.631 119.759 120.200 0.317 0.000 2.202 28 E HA 0.598 4.947 4.350 -0.001 0.000 0.272 28 E C -0.471 176.411 176.600 0.469 0.000 0.951 28 E CA -0.940 55.688 56.400 0.381 0.000 0.813 28 E CB 2.635 32.654 29.700 0.531 0.000 1.151 28 E HN 0.085 nan 8.360 nan 0.000 0.398 29 V N 2.995 123.120 119.914 0.352 0.000 2.384 29 V HA 0.237 4.357 4.120 -0.001 0.000 0.287 29 V C -0.982 175.284 176.094 0.287 0.000 1.020 29 V CA -0.720 61.790 62.300 0.350 0.000 0.850 29 V CB 0.819 32.729 31.823 0.146 0.000 0.987 29 V HN 0.621 nan 8.190 nan 0.000 0.436 30 H N 2.521 121.758 119.070 0.278 0.000 2.469 30 H HA 0.798 5.353 4.556 -0.001 0.000 0.342 30 H C 0.079 175.547 175.328 0.234 0.000 1.115 30 H CA -0.071 56.152 56.048 0.293 0.000 1.204 30 H CB 1.845 31.800 29.762 0.321 0.000 1.492 30 H HN 0.834 nan 8.280 nan 0.000 0.499 31 A N 3.984 126.983 122.820 0.298 0.000 2.303 31 A HA 0.598 4.917 4.320 -0.001 0.000 0.320 31 A C -0.642 177.088 177.584 0.242 0.000 1.192 31 A CA -0.600 51.572 52.037 0.225 0.000 0.821 31 A CB 0.305 19.408 19.000 0.172 0.000 1.188 31 A HN 0.692 nan 8.150 nan 0.000 0.492 32 I N 2.972 123.654 120.570 0.186 0.000 2.378 32 I HA 0.472 4.641 4.170 -0.001 0.000 0.291 32 I C -0.007 176.141 176.117 0.051 0.000 0.992 32 I CA 0.000 61.381 61.300 0.135 0.000 1.154 32 I CB 1.685 39.730 38.000 0.074 0.000 1.315 32 I HN 0.700 nan 8.210 nan 0.000 0.448 33 M N 3.607 123.212 119.600 0.008 0.000 2.812 33 M HA 0.872 5.351 4.480 -0.001 0.000 0.285 33 M C 0.007 176.080 176.300 -0.378 0.000 1.216 33 M CA -0.722 54.528 55.300 -0.082 0.000 0.749 33 M CB 2.457 35.124 32.600 0.111 0.000 1.756 33 M HN 0.720 nan 8.290 nan 0.000 0.439 34 G N 0.384 108.656 108.800 -0.881 0.000 2.353 34 G HA2 0.135 4.094 3.960 -0.001 0.000 0.424 34 G HA3 0.135 4.094 3.960 -0.001 0.000 0.424 34 G C -3.467 170.494 174.900 -1.566 0.000 1.320 34 G CA -1.106 43.001 45.100 -1.654 0.000 0.995 34 G HN 0.447 nan 8.290 nan 0.000 0.580 35 P HA 0.231 nan 4.420 nan 0.000 0.276 35 P C -0.134 176.917 177.300 -0.414 0.000 1.252 35 P CA -0.431 62.190 63.100 -0.798 0.000 0.802 35 P CB 0.724 32.095 31.700 -0.549 0.000 1.035 36 N N -0.546 118.017 118.700 -0.228 0.000 2.492 36 N HA 0.298 5.038 4.740 -0.001 0.000 0.260 36 N C 1.262 176.685 175.510 -0.145 0.000 1.215 36 N CA 0.883 53.838 53.050 -0.158 0.000 0.923 36 N CB -0.142 38.295 38.487 -0.083 0.000 1.092 36 N HN 0.768 nan 8.380 nan 0.000 0.448 37 G N 0.037 108.762 108.800 -0.124 0.000 2.175 37 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.244 37 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.244 37 G C 0.701 175.513 174.900 -0.148 0.000 0.982 37 G CA 0.161 45.193 45.100 -0.112 0.000 0.641 37 G HN 0.523 nan 8.290 nan 0.000 0.527 38 S N -0.171 115.413 115.700 -0.194 0.000 2.577 38 S HA 0.460 4.929 4.470 -0.001 0.000 0.219 38 S C 1.813 176.312 174.600 -0.169 0.000 0.962 38 S CA 1.363 59.435 58.200 -0.214 0.000 0.921 38 S CB 0.204 63.228 63.200 -0.293 0.000 0.789 38 S HN 2.089 nan 8.310 nan 0.000 0.497 39 G N 1.351 110.069 108.800 -0.135 0.000 2.296 39 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.188 39 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.188 39 G C 0.860 175.695 174.900 -0.109 0.000 1.000 39 G CA 0.142 45.177 45.100 -0.108 0.000 0.672 39 G HN 0.403 nan 8.290 nan 0.000 0.483 40 K N 0.913 121.236 120.400 -0.128 0.000 2.015 40 K HA -0.123 4.196 4.320 -0.001 0.000 0.216 40 K C 2.618 179.148 176.600 -0.115 0.000 1.052 40 K CA 2.089 58.302 56.287 -0.122 0.000 0.937 40 K CB -0.332 32.090 32.500 -0.130 0.000 0.719 40 K HN 0.327 nan 8.250 nan 0.000 0.446 41 S N 0.114 115.757 115.700 -0.096 0.000 2.402 41 S HA -0.089 4.380 4.470 -0.001 0.000 0.229 41 S C 1.981 176.494 174.600 -0.145 0.000 1.021 41 S CA 1.488 59.626 58.200 -0.104 0.000 0.974 41 S CB -0.210 62.968 63.200 -0.037 0.000 0.800 41 S HN 0.347 nan 8.310 nan 0.000 0.484 42 T N 2.701 117.212 114.554 -0.072 0.000 2.821 42 T HA 0.003 4.352 4.350 -0.001 0.000 0.267 42 T C 1.761 176.346 174.700 -0.192 0.000 1.046 42 T CA 0.872 62.932 62.100 -0.066 0.000 1.139 42 T CB -0.370 68.548 68.868 0.083 0.000 0.871 42 T HN 0.213 nan 8.240 nan 0.000 0.454 43 L N 1.357 122.488 121.223 -0.153 0.000 1.994 43 L HA -0.046 4.293 4.340 -0.001 0.000 0.208 43 L C 2.438 179.182 176.870 -0.209 0.000 1.071 43 L CA 1.813 56.558 54.840 -0.159 0.000 0.745 43 L CB -0.999 40.981 42.059 -0.132 0.000 0.892 43 L HN 0.080 nan 8.230 nan 0.000 0.431 44 S N 0.020 115.584 115.700 -0.227 0.000 2.356 44 S HA -0.144 4.326 4.470 -0.001 0.000 0.223 44 S C 2.098 176.487 174.600 -0.351 0.000 1.032 44 S CA 1.161 59.204 58.200 -0.262 0.000 1.005 44 S CB -0.742 62.305 63.200 -0.256 0.000 0.867 44 S HN 0.690 nan 8.310 nan 0.000 0.449 45 A N 1.253 123.790 122.820 -0.471 0.000 1.933 45 A HA -0.117 4.202 4.320 -0.001 0.000 0.218 45 A C 2.317 179.561 177.584 -0.566 0.000 1.175 45 A CA 2.040 53.672 52.037 -0.675 0.000 0.628 45 A CB -1.268 16.925 19.000 -1.345 0.000 0.814 45 A HN 0.482 nan 8.150 nan 0.000 0.444 46 T N 0.347 114.625 114.554 -0.459 0.000 2.821 46 T HA -0.031 4.318 4.350 -0.001 0.000 0.267 46 T C 1.789 176.374 174.700 -0.192 0.000 1.046 46 T CA 1.358 63.306 62.100 -0.253 0.000 1.139 46 T CB -0.307 68.468 68.868 -0.154 0.000 0.871 46 T HN 0.370 nan 8.240 nan 0.000 0.454 47 L N 0.616 121.712 121.223 -0.212 0.000 2.072 47 L HA 0.018 4.357 4.340 -0.001 0.000 0.205 47 L C 3.036 179.785 176.870 -0.202 0.000 1.079 47 L CA 1.096 55.818 54.840 -0.196 0.000 0.752 47 L CB -0.624 41.311 42.059 -0.207 0.000 0.906 47 L HN 0.232 nan 8.230 nan 0.000 0.436 48 A N -0.428 122.256 122.820 -0.226 0.000 1.969 48 A HA 0.090 4.409 4.320 -0.001 0.000 0.218 48 A C 1.739 179.235 177.584 -0.146 0.000 1.169 48 A CA 1.430 53.347 52.037 -0.200 0.000 0.635 48 A CB -0.460 18.390 19.000 -0.250 0.000 0.810 48 A HN 0.558 nan 8.150 nan 0.000 0.445 49 G N -2.009 106.703 108.800 -0.147 0.000 2.145 49 G HA2 -0.127 3.832 3.960 -0.001 0.000 0.145 49 G HA3 -0.127 3.832 3.960 -0.001 0.000 0.145 49 G C 0.033 174.902 174.900 -0.051 0.000 1.017 49 G CA -0.024 45.025 45.100 -0.084 0.000 0.682 49 G HN 0.466 nan 8.290 nan 0.000 0.504 50 R N 1.061 121.508 120.500 -0.089 0.000 2.538 50 R HA 0.334 4.673 4.340 -0.001 0.000 0.282 50 R C 1.890 178.269 176.300 0.132 0.000 1.009 50 R CA 0.735 56.846 56.100 0.017 0.000 1.063 50 R CB 0.344 30.632 30.300 -0.021 0.000 0.945 50 R HN 0.708 nan 8.270 nan 0.000 0.414 51 E N 1.665 121.935 120.200 0.117 0.000 2.427 51 E HA -0.132 4.217 4.350 -0.001 0.000 0.196 51 E C -0.311 176.347 176.600 0.097 0.000 1.028 51 E CA 0.900 57.356 56.400 0.094 0.000 0.864 51 E CB 0.153 29.884 29.700 0.052 0.000 0.813 51 E HN 0.602 nan 8.360 nan 0.000 0.514 52 D N 0.207 120.685 120.400 0.130 0.000 2.395 52 D HA -0.031 4.608 4.640 -0.001 0.000 0.226 52 D C -0.767 175.393 176.300 -0.233 0.000 1.146 52 D CA -0.314 53.657 54.000 -0.048 0.000 0.830 52 D CB -0.599 40.126 40.800 -0.125 0.000 0.958 52 D HN 0.275 nan 8.370 nan 0.000 0.501 53 Y N 1.088 121.373 120.300 -0.025 0.000 2.478 53 Y HA 0.218 4.767 4.550 -0.001 0.000 0.329 53 Y C 0.422 176.309 175.900 -0.021 0.000 0.967 53 Y CA -0.992 57.091 58.100 -0.028 0.000 1.255 53 Y CB 1.207 39.644 38.460 -0.039 0.000 1.103 53 Y HN -0.120 nan 8.280 nan 0.000 0.497 54 E N 3.427 123.652 120.200 0.040 0.000 2.166 54 E HA 0.217 4.567 4.350 -0.001 0.000 0.279 54 E C -0.979 175.652 176.600 0.050 0.000 1.095 54 E CA -0.326 56.093 56.400 0.032 0.000 0.888 54 E CB 0.706 30.405 29.700 -0.003 0.000 1.041 54 E HN 0.382 nan 8.360 nan 0.000 0.414 55 V N 5.382 125.326 119.914 0.051 0.000 2.405 55 V HA 0.011 4.130 4.120 -0.001 0.000 0.264 55 V C 1.338 177.456 176.094 0.040 0.000 1.048 55 V CA 0.382 62.713 62.300 0.052 0.000 0.966 55 V CB 0.851 32.698 31.823 0.041 0.000 1.015 55 V HN 0.858 nan 8.190 nan 0.000 0.477 56 T N 0.881 115.465 114.554 0.051 0.000 3.086 56 T HA 0.466 4.815 4.350 -0.001 0.000 0.250 56 T C 0.644 175.341 174.700 -0.005 0.000 1.074 56 T CA 0.367 62.479 62.100 0.019 0.000 0.988 56 T CB 0.386 69.261 68.868 0.012 0.000 0.988 56 T HN 0.982 nan 8.240 nan 0.000 0.530 57 G N -1.319 107.506 108.800 0.041 0.000 2.411 57 G HA2 0.586 4.545 3.960 -0.001 0.000 0.295 57 G HA3 0.586 4.545 3.960 -0.001 0.000 0.295 57 G C -0.201 174.767 174.900 0.113 0.000 1.542 57 G CA 0.000 45.111 45.100 0.019 0.000 0.814 57 G HN 1.133 nan 8.290 nan 0.000 0.557 58 G N -1.218 107.634 108.800 0.087 0.000 2.685 58 G HA2 0.531 4.490 3.960 -0.001 0.000 0.387 58 G HA3 0.531 4.490 3.960 -0.001 0.000 0.387 58 G C -0.059 174.868 174.900 0.044 0.000 1.324 58 G CA 0.338 45.491 45.100 0.088 0.000 0.878 58 G HN 2.644 nan 8.290 nan 0.000 0.527 59 T N -3.544 111.028 114.554 0.030 0.000 2.883 59 T HA 0.763 5.112 4.350 -0.001 0.000 0.301 59 T C -0.948 173.758 174.700 0.009 0.000 1.158 59 T CA -0.260 61.851 62.100 0.019 0.000 1.007 59 T CB 2.358 71.237 68.868 0.018 0.000 1.186 59 T HN 1.750 nan 8.240 nan 0.000 0.499 60 V N 1.547 121.468 119.914 0.010 0.000 2.509 60 V HA 0.466 4.585 4.120 -0.001 0.000 0.289 60 V C -0.669 175.446 176.094 0.035 0.000 1.026 60 V CA -0.669 61.636 62.300 0.007 0.000 0.872 60 V CB 1.352 33.166 31.823 -0.015 0.000 1.017 60 V HN 0.991 nan 8.190 nan 0.000 0.436 61 E N 3.821 124.052 120.200 0.052 0.000 2.183 61 E HA 0.642 4.991 4.350 -0.001 0.000 0.271 61 E C -1.599 175.100 176.600 0.164 0.000 0.919 61 E CA -0.669 55.780 56.400 0.081 0.000 0.781 61 E CB 2.876 32.601 29.700 0.041 0.000 1.140 61 E HN 0.472 nan 8.360 nan 0.000 0.402 62 F N 2.116 122.052 119.950 -0.023 0.000 2.539 62 F HA 0.281 4.807 4.527 -0.001 0.000 0.318 62 F C -0.310 175.479 175.800 -0.017 0.000 1.135 62 F CA -1.121 56.864 58.000 -0.026 0.000 0.915 62 F CB 1.059 40.044 39.000 -0.026 0.000 1.176 62 F HN 0.449 nan 8.300 nan 0.000 0.440 63 K N 4.243 124.290 120.400 -0.588 0.000 3.012 63 K HA -0.189 4.130 4.320 -0.001 0.000 0.259 63 K C 0.882 177.359 176.600 -0.206 0.000 0.989 63 K CA 0.961 56.964 56.287 -0.472 0.000 0.728 63 K CB -1.557 30.579 32.500 -0.606 0.000 1.260 63 K HN 1.417 nan 8.250 nan 0.000 0.480 64 G N -0.366 108.359 108.800 -0.125 0.000 2.148 64 G HA2 -0.362 3.597 3.960 -0.001 0.000 0.254 64 G HA3 -0.362 3.597 3.960 -0.001 0.000 0.254 64 G C -0.135 174.749 174.900 -0.026 0.000 0.981 64 G CA 1.011 46.072 45.100 -0.064 0.000 0.670 64 G HN 0.387 nan 8.290 nan 0.000 0.528 65 K N -0.040 120.359 120.400 -0.002 0.000 2.267 65 K HA 0.479 4.798 4.320 -0.001 0.000 0.246 65 K C -1.031 175.606 176.600 0.062 0.000 0.954 65 K CA -0.973 55.334 56.287 0.034 0.000 0.824 65 K CB 1.525 34.057 32.500 0.054 0.000 1.167 65 K HN 0.060 nan 8.250 nan 0.000 0.431 66 D N 2.170 122.601 120.400 0.050 0.000 2.338 66 D HA 0.001 4.640 4.640 -0.001 0.000 0.255 66 D C 0.494 176.830 176.300 0.061 0.000 1.237 66 D CA -0.193 53.836 54.000 0.048 0.000 0.883 66 D CB 0.820 41.639 40.800 0.032 0.000 1.087 66 D HN 0.376 nan 8.370 nan 0.000 0.485 67 L N 4.569 125.833 121.223 0.068 0.000 2.156 67 L HA 0.017 4.356 4.340 -0.001 0.000 0.208 67 L C 1.868 178.748 176.870 0.017 0.000 1.095 67 L CA 1.260 56.132 54.840 0.053 0.000 0.770 67 L CB -0.165 41.911 42.059 0.028 0.000 0.914 67 L HN 0.610 nan 8.230 nan 0.000 0.439 68 L N -0.621 120.609 121.223 0.011 0.000 2.353 68 L HA -0.131 4.208 4.340 -0.001 0.000 0.220 68 L C 2.289 179.167 176.870 0.012 0.000 1.133 68 L CA 0.823 55.666 54.840 0.004 0.000 0.798 68 L CB -0.884 41.179 42.059 0.007 0.000 0.922 68 L HN 0.357 nan 8.230 nan 0.000 0.445 69 A N -0.492 122.341 122.820 0.022 0.000 2.195 69 A HA 0.253 4.572 4.320 -0.001 0.000 0.210 69 A C 1.023 178.624 177.584 0.029 0.000 1.165 69 A CA -0.081 51.971 52.037 0.025 0.000 0.806 69 A CB 0.024 19.041 19.000 0.028 0.000 0.847 69 A HN 0.225 nan 8.150 nan 0.000 0.482 70 L N 1.575 122.816 121.223 0.030 0.000 2.350 70 L HA 0.295 4.634 4.340 -0.001 0.000 0.275 70 L C 0.875 177.752 176.870 0.011 0.000 1.099 70 L CA -0.615 54.245 54.840 0.033 0.000 0.808 70 L CB 1.489 43.574 42.059 0.043 0.000 1.149 70 L HN 0.364 nan 8.230 nan 0.000 0.442 71 S N 2.015 117.724 115.700 0.015 0.000 2.608 71 S HA 0.211 4.681 4.470 -0.001 0.000 0.261 71 S C -1.920 172.668 174.600 -0.020 0.000 1.314 71 S CA -1.035 57.167 58.200 0.004 0.000 0.992 71 S CB 0.790 63.998 63.200 0.014 0.000 0.935 71 S HN 0.416 nan 8.310 nan 0.000 0.564 72 P HA -0.193 nan 4.420 nan 0.000 0.215 72 P C 1.709 178.973 177.300 -0.059 0.000 1.157 72 P CA 1.572 64.649 63.100 -0.039 0.000 0.874 72 P CB -0.098 31.592 31.700 -0.015 0.000 0.790 73 E N -0.357 119.813 120.200 -0.051 0.000 2.153 73 E HA -0.207 4.142 4.350 -0.001 0.000 0.194 73 E C 1.129 177.621 176.600 -0.181 0.000 0.988 73 E CA 1.430 57.780 56.400 -0.083 0.000 0.811 73 E CB -1.187 28.485 29.700 -0.046 0.000 0.746 73 E HN 0.237 nan 8.360 nan 0.000 0.466 74 D N 1.175 121.486 120.400 -0.149 0.000 2.183 74 D HA -0.031 4.608 4.640 -0.001 0.000 0.203 74 D C 2.110 178.251 176.300 -0.264 0.000 0.969 74 D CA 0.746 54.597 54.000 -0.249 0.000 0.842 74 D CB -0.164 40.647 40.800 0.018 0.000 0.957 74 D HN 0.218 nan 8.370 nan 0.000 0.484 75 R N 0.624 121.041 120.500 -0.139 0.000 2.096 75 R HA 0.013 4.352 4.340 -0.001 0.000 0.235 75 R C 2.175 178.386 176.300 -0.148 0.000 1.127 75 R CA 1.165 57.195 56.100 -0.117 0.000 0.968 75 R CB -0.220 30.007 30.300 -0.123 0.000 0.861 75 R HN 0.087 nan 8.270 nan 0.000 0.440 76 A N 0.941 123.663 122.820 -0.163 0.000 1.930 76 A HA -0.038 4.281 4.320 -0.001 0.000 0.217 76 A C 2.406 179.880 177.584 -0.183 0.000 1.175 76 A CA 1.564 53.529 52.037 -0.120 0.000 0.627 76 A CB -0.993 17.958 19.000 -0.082 0.000 0.815 76 A HN 0.441 nan 8.150 nan 0.000 0.443 77 G N -0.357 108.177 108.800 -0.443 0.000 2.440 77 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.218 77 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.218 77 G C 1.350 176.070 174.900 -0.299 0.000 1.154 77 G CA 0.967 45.622 45.100 -0.742 0.000 0.767 77 G HN 0.471 nan 8.290 nan 0.000 0.552 78 E N 0.204 120.308 120.200 -0.160 0.000 2.204 78 E HA 0.013 4.362 4.350 -0.001 0.000 0.195 78 E C 1.972 178.749 176.600 0.295 0.000 0.990 78 E CA 1.052 57.581 56.400 0.216 0.000 0.821 78 E CB -0.120 29.781 29.700 0.335 0.000 0.750 78 E HN 0.553 nan 8.360 nan 0.000 0.477 79 G N 0.393 109.292 108.800 0.165 0.000 2.234 79 G HA2 -0.159 3.800 3.960 -0.001 0.000 0.153 79 G HA3 -0.159 3.800 3.960 -0.001 0.000 0.153 79 G C 0.006 174.950 174.900 0.073 0.000 1.013 79 G CA -0.276 44.927 45.100 0.170 0.000 0.712 79 G HN 0.095 nan 8.290 nan 0.000 0.491 80 I N 1.238 121.760 120.570 -0.081 0.000 2.331 80 I HA 0.666 4.835 4.170 -0.001 0.000 0.292 80 I C -0.284 175.829 176.117 -0.008 0.000 0.998 80 I CA -0.971 60.221 61.300 -0.180 0.000 1.267 80 I CB 1.133 38.892 38.000 -0.400 0.000 1.386 80 I HN 0.117 nan 8.210 nan 0.000 0.476 81 F N 7.777 127.660 119.950 -0.110 0.000 2.529 81 F HA 0.667 5.192 4.527 -0.002 0.000 0.320 81 F C -0.771 175.023 175.800 -0.009 0.000 1.118 81 F CA -0.812 57.165 58.000 -0.038 0.000 0.915 81 F CB 1.593 40.581 39.000 -0.019 0.000 1.161 81 F HN 0.356 nan 8.300 nan 0.000 0.445 82 M N 6.064 125.336 119.600 -0.547 0.000 2.190 82 M HA 0.684 5.163 4.480 -0.001 0.000 0.312 82 M C -1.310 174.828 176.300 -0.270 0.000 0.990 82 M CA -0.646 54.482 55.300 -0.288 0.000 0.927 82 M CB 1.469 33.925 32.600 -0.241 0.000 1.571 82 M HN 0.775 nan 8.290 nan 0.000 0.427 83 A N 5.077 127.916 122.820 0.031 0.000 2.350 83 A HA 0.487 4.806 4.320 -0.001 0.000 0.293 83 A C -0.793 176.900 177.584 0.181 0.000 1.231 83 A CA -0.321 51.828 52.037 0.187 0.000 0.883 83 A CB -0.300 18.855 19.000 0.258 0.000 1.133 83 A HN 0.742 nan 8.150 nan 0.000 0.533 84 F N 0.894 120.790 119.950 -0.090 0.000 2.553 84 F HA 0.075 4.602 4.527 -0.001 0.000 0.356 84 F C 1.812 177.541 175.800 -0.118 0.000 1.142 84 F CA 0.290 58.235 58.000 -0.091 0.000 1.322 84 F CB 0.792 39.760 39.000 -0.054 0.000 1.126 84 F HN 0.812 nan 8.300 nan 0.000 0.599 85 Q N 1.424 121.164 119.800 -0.100 0.000 2.172 85 Q HA -0.121 4.218 4.340 -0.001 0.000 0.200 85 Q C -0.742 174.959 176.000 -0.500 0.000 0.964 85 Q CA 1.426 57.000 55.803 -0.382 0.000 0.855 85 Q CB 0.077 28.448 28.738 -0.613 0.000 0.918 85 Q HN 0.612 nan 8.270 nan 0.000 0.444 86 Y N 0.529 120.918 120.300 0.147 0.000 2.705 86 Y HA 0.422 4.971 4.550 -0.002 0.000 0.355 86 Y C -2.310 173.694 175.900 0.173 0.000 1.039 86 Y CA -3.287 54.893 58.100 0.133 0.000 1.233 86 Y CB 0.853 39.373 38.460 0.100 0.000 1.103 86 Y HN 0.098 nan 8.280 nan 0.000 0.624 87 P HA -0.018 nan 4.420 nan 0.000 0.264 87 P C -0.211 177.082 177.300 -0.012 0.000 1.183 87 P CA 0.172 63.294 63.100 0.036 0.000 0.763 87 P CB 0.829 32.552 31.700 0.039 0.000 0.807 88 V N 3.462 123.277 119.914 -0.164 0.000 2.607 88 V HA 0.115 4.234 4.120 -0.001 0.000 0.289 88 V C 0.730 176.722 176.094 -0.170 0.000 1.053 88 V CA -0.245 61.974 62.300 -0.135 0.000 0.996 88 V CB 0.663 32.380 31.823 -0.176 0.000 0.995 88 V HN 0.498 nan 8.190 nan 0.000 0.476 89 E N 3.297 123.424 120.200 -0.122 0.000 2.227 89 E HA 0.406 4.756 4.350 -0.001 0.000 0.282 89 E C -1.219 175.287 176.600 -0.156 0.000 1.015 89 E CA -0.561 55.754 56.400 -0.141 0.000 0.823 89 E CB 1.513 31.160 29.700 -0.089 0.000 1.081 89 E HN 0.433 nan 8.360 nan 0.000 0.396 90 I N 4.782 125.236 120.570 -0.194 0.000 2.697 90 I HA 0.165 4.334 4.170 -0.001 0.000 0.279 90 I C -2.280 173.765 176.117 -0.119 0.000 1.171 90 I CA -2.605 58.592 61.300 -0.172 0.000 1.135 90 I CB 0.485 38.330 38.000 -0.258 0.000 1.445 90 I HN 0.197 nan 8.210 nan 0.000 0.541 91 P HA 0.164 nan 4.420 nan 0.000 0.267 91 P C 0.956 178.233 177.300 -0.039 0.000 1.205 91 P CA 0.605 63.669 63.100 -0.060 0.000 0.765 91 P CB 1.097 32.769 31.700 -0.047 0.000 0.828 92 G N 1.578 110.359 108.800 -0.030 0.000 2.175 92 G HA2 -0.179 3.781 3.960 -0.001 0.000 0.244 92 G HA3 -0.179 3.781 3.960 -0.001 0.000 0.244 92 G C -0.208 174.698 174.900 0.011 0.000 0.982 92 G CA -0.098 44.994 45.100 -0.014 0.000 0.641 92 G HN 0.554 nan 8.290 nan 0.000 0.527 93 V N 2.450 122.377 119.914 0.021 0.000 2.376 93 V HA 0.626 4.745 4.120 -0.001 0.000 0.287 93 V C 0.814 176.961 176.094 0.089 0.000 1.015 93 V CA -0.291 62.073 62.300 0.107 0.000 0.834 93 V CB 1.378 33.261 31.823 0.100 0.000 1.001 93 V HN 0.942 nan 8.190 nan 0.000 0.428 94 S N 3.049 118.838 115.700 0.149 0.000 2.579 94 S HA 0.133 4.602 4.470 -0.001 0.000 0.275 94 S C 0.976 175.693 174.600 0.195 0.000 1.345 94 S CA -0.100 58.178 58.200 0.130 0.000 1.031 94 S CB 0.496 63.777 63.200 0.136 0.000 0.892 94 S HN 0.687 nan 8.310 nan 0.000 0.529 95 N N 1.274 120.062 118.700 0.147 0.000 2.149 95 N HA -0.174 4.565 4.740 -0.001 0.000 0.188 95 N C 1.897 177.589 175.510 0.304 0.000 1.019 95 N CA 1.519 54.706 53.050 0.228 0.000 0.857 95 N CB -0.295 38.281 38.487 0.148 0.000 0.997 95 N HN 0.860 nan 8.380 nan 0.000 0.426 96 Q N -0.161 119.801 119.800 0.271 0.000 2.030 96 Q HA -0.191 4.148 4.340 -0.001 0.000 0.204 96 Q C 1.766 177.945 176.000 0.299 0.000 0.986 96 Q CA 1.384 57.386 55.803 0.332 0.000 0.843 96 Q CB -0.225 28.675 28.738 0.270 0.000 0.904 96 Q HN 0.395 nan 8.270 nan 0.000 0.420 97 F N 0.411 120.429 119.950 0.113 0.000 2.134 97 F HA -0.166 4.361 4.527 0.001 0.000 0.299 97 F C 1.752 177.623 175.800 0.118 0.000 1.097 97 F CA 1.214 59.251 58.000 0.061 0.000 1.264 97 F CB -0.673 38.360 39.000 0.055 0.000 1.001 97 F HN 0.274 nan 8.300 nan 0.000 0.479 98 F N 0.813 120.730 119.950 -0.056 0.000 2.051 98 F HA -0.195 4.330 4.527 -0.002 0.000 0.296 98 F C 2.018 177.771 175.800 -0.079 0.000 1.122 98 F CA 1.983 59.898 58.000 -0.143 0.000 1.201 98 F CB -1.006 37.974 39.000 -0.034 0.000 0.978 98 F HN -0.029 nan 8.300 nan 0.000 0.472 99 L N -0.012 121.125 121.223 -0.143 0.000 2.042 99 L HA -0.261 4.078 4.340 -0.001 0.000 0.210 99 L C 2.678 179.576 176.870 0.047 0.000 1.076 99 L CA 1.905 56.658 54.840 -0.145 0.000 0.749 99 L CB -0.933 41.221 42.059 0.158 0.000 0.893 99 L HN 0.312 nan 8.230 nan 0.000 0.432 100 Q N -0.455 119.381 119.800 0.060 0.000 2.050 100 Q HA -0.202 4.137 4.340 -0.001 0.000 0.202 100 Q C 2.104 177.944 176.000 -0.267 0.000 0.980 100 Q CA 2.397 57.983 55.803 -0.361 0.000 0.840 100 Q CB 0.013 28.344 28.738 -0.678 0.000 0.898 100 Q HN 0.440 nan 8.270 nan 0.000 0.424 101 T N 0.359 114.710 114.554 -0.339 0.000 2.746 101 T HA -0.123 4.226 4.350 -0.001 0.000 0.267 101 T C 1.753 176.306 174.700 -0.245 0.000 1.039 101 T CA 1.162 63.059 62.100 -0.338 0.000 1.142 101 T CB -0.397 68.149 68.868 -0.536 0.000 0.866 101 T HN 0.453 nan 8.240 nan 0.000 0.444 102 A N 1.295 123.932 122.820 -0.305 0.000 1.877 102 A HA 0.009 4.328 4.320 -0.001 0.000 0.216 102 A C 2.250 179.745 177.584 -0.149 0.000 1.186 102 A CA 1.236 53.113 52.037 -0.267 0.000 0.620 102 A CB -0.857 17.858 19.000 -0.475 0.000 0.822 102 A HN 0.385 nan 8.150 nan 0.000 0.443 103 L N 0.607 121.767 121.223 -0.105 0.000 2.017 103 L HA -0.198 4.142 4.340 -0.001 0.000 0.208 103 L C 1.956 178.810 176.870 -0.026 0.000 1.073 103 L CA 2.319 57.144 54.840 -0.024 0.000 0.745 103 L CB -0.828 41.287 42.059 0.094 0.000 0.894 103 L HN 0.356 nan 8.230 nan 0.000 0.432 104 N N 0.200 118.869 118.700 -0.052 0.000 2.069 104 N HA -0.197 4.543 4.740 -0.001 0.000 0.191 104 N C 1.833 177.330 175.510 -0.022 0.000 1.031 104 N CA 1.713 54.737 53.050 -0.043 0.000 0.852 104 N CB -0.647 37.797 38.487 -0.071 0.000 1.018 104 N HN 0.538 nan 8.380 nan 0.000 0.423 105 A N 1.032 123.829 122.820 -0.039 0.000 1.851 105 A HA -0.157 4.162 4.320 -0.001 0.000 0.216 105 A C 2.483 180.085 177.584 0.030 0.000 1.195 105 A CA 2.592 54.623 52.037 -0.010 0.000 0.622 105 A CB -1.090 17.885 19.000 -0.041 0.000 0.831 105 A HN 0.234 nan 8.150 nan 0.000 0.444 106 V N -3.063 116.852 119.914 0.002 0.000 2.667 106 V HA -0.117 4.002 4.120 -0.001 0.000 0.252 106 V C 2.229 178.373 176.094 0.083 0.000 1.065 106 V CA 1.717 64.034 62.300 0.028 0.000 1.083 106 V CB -0.913 30.900 31.823 -0.016 0.000 0.692 106 V HN 0.392 nan 8.190 nan 0.000 0.468 107 R N 0.844 121.372 120.500 0.048 0.000 2.073 107 R HA -0.024 4.315 4.340 -0.001 0.000 0.229 107 R C 2.760 179.096 176.300 0.060 0.000 1.120 107 R CA 1.625 57.752 56.100 0.046 0.000 0.967 107 R CB -1.172 29.140 30.300 0.020 0.000 0.862 107 R HN 0.650 nan 8.270 nan 0.000 0.436 108 S N 0.238 115.973 115.700 0.059 0.000 2.354 108 S HA -0.186 4.283 4.470 -0.001 0.000 0.219 108 S C 0.760 175.411 174.600 0.085 0.000 1.035 108 S CA 0.753 58.985 58.200 0.054 0.000 1.037 108 S CB -0.438 62.791 63.200 0.049 0.000 0.956 108 S HN 0.285 nan 8.310 nan 0.000 0.428 109 Y N 1.761 122.058 120.300 -0.005 0.000 2.511 109 Y HA 0.232 4.781 4.550 -0.002 0.000 0.347 109 Y C 1.407 177.308 175.900 0.001 0.000 1.257 109 Y CA 1.074 59.174 58.100 0.001 0.000 1.469 109 Y CB 0.250 38.714 38.460 0.006 0.000 1.353 109 Y HN 0.462 nan 8.280 nan 0.000 0.617 110 R N 1.724 122.274 120.500 0.085 0.000 3.653 110 R HA -0.186 4.153 4.340 -0.001 0.000 0.485 110 R C 0.842 177.152 176.300 0.017 0.000 0.840 110 R CA 1.038 57.202 56.100 0.106 0.000 1.409 110 R CB -1.905 28.503 30.300 0.179 0.000 2.089 110 R HN 1.629 nan 8.270 nan 0.000 0.482 111 G N 1.053 109.845 108.800 -0.013 0.000 2.323 111 G HA2 -0.364 3.596 3.960 -0.001 0.000 0.292 111 G HA3 -0.364 3.596 3.960 -0.001 0.000 0.292 111 G C -0.176 174.722 174.900 -0.004 0.000 1.040 111 G CA 1.242 46.329 45.100 -0.021 0.000 0.942 111 G HN 0.745 nan 8.290 nan 0.000 0.506 112 Q N -1.899 117.907 119.800 0.010 0.000 2.668 112 Q HA 0.844 5.183 4.340 -0.001 0.000 0.298 112 Q C -0.786 175.218 176.000 0.006 0.000 1.071 112 Q CA -1.212 54.595 55.803 0.007 0.000 0.789 112 Q CB 1.447 30.192 28.738 0.011 0.000 1.497 112 Q HN 0.056 nan 8.270 nan 0.000 0.460 113 E N 0.638 120.839 120.200 0.002 0.000 2.227 113 E HA 0.428 4.777 4.350 -0.001 0.000 0.268 113 E C -0.849 175.749 176.600 -0.003 0.000 0.990 113 E CA -0.467 55.932 56.400 -0.002 0.000 0.856 113 E CB 2.027 31.725 29.700 -0.005 0.000 1.159 113 E HN 0.634 nan 8.360 nan 0.000 0.401 114 T N 1.376 115.925 114.554 -0.008 0.000 2.881 114 T HA 0.383 4.733 4.350 -0.001 0.000 0.278 114 T C 0.820 175.511 174.700 -0.014 0.000 0.982 114 T CA -0.674 61.423 62.100 -0.005 0.000 0.989 114 T CB 0.472 69.330 68.868 -0.015 0.000 1.058 114 T HN 0.258 nan 8.240 nan 0.000 0.529 115 L N 1.263 122.491 121.223 0.008 0.000 2.456 115 L HA 0.137 4.476 4.340 -0.001 0.000 0.266 115 L C -0.028 176.792 176.870 -0.083 0.000 1.258 115 L CA -0.109 54.719 54.840 -0.020 0.000 0.823 115 L CB 0.028 42.118 42.059 0.052 0.000 1.100 115 L HN 0.693 nan 8.230 nan 0.000 0.531 116 D N 0.348 120.623 120.400 -0.208 0.000 2.280 116 D HA 0.210 4.849 4.640 -0.001 0.000 0.236 116 D C 0.773 176.850 176.300 -0.370 0.000 1.082 116 D CA -0.663 53.163 54.000 -0.290 0.000 0.834 116 D CB 1.329 41.893 40.800 -0.393 0.000 1.100 116 D HN 0.307 nan 8.370 nan 0.000 0.486 117 R N 2.050 122.460 120.500 -0.150 0.000 2.320 117 R HA -0.337 4.002 4.340 -0.001 0.000 0.194 117 R C 1.825 178.127 176.300 0.002 0.000 1.075 117 R CA 2.603 58.676 56.100 -0.046 0.000 0.442 117 R CB -1.351 28.983 30.300 0.057 0.000 0.754 117 R HN 0.680 nan 8.270 nan 0.000 0.265 118 F N 0.385 120.383 119.950 0.079 0.000 2.147 118 F HA -0.177 4.349 4.527 -0.002 0.000 0.301 118 F C 1.997 177.859 175.800 0.103 0.000 1.084 118 F CA 1.734 59.786 58.000 0.086 0.000 1.268 118 F CB -0.797 38.236 39.000 0.054 0.000 1.009 118 F HN 0.128 nan 8.300 nan 0.000 0.486 119 D N 0.562 120.527 120.400 -0.726 0.000 2.097 119 D HA -0.207 4.432 4.640 -0.001 0.000 0.195 119 D C 2.023 178.284 176.300 -0.066 0.000 0.989 119 D CA 1.509 55.299 54.000 -0.350 0.000 0.827 119 D CB -0.697 39.841 40.800 -0.438 0.000 0.966 119 D HN 0.378 nan 8.370 nan 0.000 0.456 120 F N 1.456 121.291 119.950 -0.191 0.000 2.147 120 F HA -0.264 4.262 4.527 -0.001 0.000 0.301 120 F C 2.394 178.167 175.800 -0.044 0.000 1.084 120 F CA 1.712 59.652 58.000 -0.099 0.000 1.268 120 F CB -0.031 38.919 39.000 -0.083 0.000 1.009 120 F HN -0.042 nan 8.300 nan 0.000 0.486 121 Q N -0.096 119.809 119.800 0.175 0.000 2.123 121 Q HA -0.185 4.154 4.340 -0.001 0.000 0.199 121 Q C 1.880 177.889 176.000 0.015 0.000 0.966 121 Q CA 1.600 57.464 55.803 0.102 0.000 0.845 121 Q CB -0.172 28.671 28.738 0.174 0.000 0.907 121 Q HN 0.401 nan 8.270 nan 0.000 0.439 122 D N 0.207 120.626 120.400 0.031 0.000 2.218 122 D HA -0.147 4.493 4.640 -0.001 0.000 0.204 122 D C 1.809 178.085 176.300 -0.039 0.000 0.976 122 D CA 0.638 54.649 54.000 0.019 0.000 0.853 122 D CB 0.177 41.008 40.800 0.050 0.000 0.939 122 D HN 0.234 nan 8.370 nan 0.000 0.481 123 L N 0.113 121.276 121.223 -0.100 0.000 2.044 123 L HA -0.064 4.275 4.340 -0.001 0.000 0.205 123 L C 2.162 178.924 176.870 -0.180 0.000 1.075 123 L CA 1.280 56.029 54.840 -0.152 0.000 0.747 123 L CB -0.532 41.392 42.059 -0.225 0.000 0.903 123 L HN -0.144 nan 8.230 nan 0.000 0.435 124 M N 0.157 119.610 119.600 -0.246 0.000 2.084 124 M HA -0.227 4.253 4.480 -0.001 0.000 0.259 124 M C 2.104 178.350 176.300 -0.089 0.000 1.072 124 M CA 1.984 57.162 55.300 -0.204 0.000 1.107 124 M CB -0.648 31.832 32.600 -0.200 0.000 1.299 124 M HN 0.351 nan 8.290 nan 0.000 0.413 125 E N -0.599 119.572 120.200 -0.048 0.000 2.086 125 E HA -0.339 4.010 4.350 -0.001 0.000 0.205 125 E C 1.995 178.583 176.600 -0.021 0.000 1.027 125 E CA 2.008 58.399 56.400 -0.015 0.000 0.830 125 E CB -0.538 29.164 29.700 0.004 0.000 0.751 125 E HN 0.687 nan 8.360 nan 0.000 0.456 126 E N 0.656 120.836 120.200 -0.033 0.000 2.097 126 E HA -0.249 4.100 4.350 -0.001 0.000 0.196 126 E C 1.801 178.380 176.600 -0.035 0.000 1.000 126 E CA 1.223 57.604 56.400 -0.031 0.000 0.804 126 E CB 0.214 29.892 29.700 -0.037 0.000 0.740 126 E HN 0.012 nan 8.360 nan 0.000 0.454 127 K N 0.142 120.511 120.400 -0.050 0.000 2.116 127 K HA -0.055 4.264 4.320 -0.001 0.000 0.203 127 K C 2.132 178.719 176.600 -0.022 0.000 1.052 127 K CA 0.525 56.785 56.287 -0.045 0.000 0.952 127 K CB -0.332 32.125 32.500 -0.071 0.000 0.729 127 K HN 0.193 nan 8.250 nan 0.000 0.446 128 I N 1.697 122.258 120.570 -0.015 0.000 2.335 128 I HA -0.237 3.932 4.170 -0.001 0.000 0.251 128 I C 2.258 178.376 176.117 0.003 0.000 1.129 128 I CA 1.233 62.538 61.300 0.008 0.000 1.402 128 I CB -0.584 37.428 38.000 0.020 0.000 1.069 128 I HN 0.074 nan 8.210 nan 0.000 0.424 129 A N -0.193 122.624 122.820 -0.006 0.000 1.874 129 A HA -0.096 4.223 4.320 -0.001 0.000 0.214 129 A C 2.337 179.914 177.584 -0.013 0.000 1.189 129 A CA 1.086 53.118 52.037 -0.008 0.000 0.615 129 A CB -0.917 18.079 19.000 -0.008 0.000 0.830 129 A HN 0.403 nan 8.150 nan 0.000 0.443 130 L N -0.700 120.513 121.223 -0.015 0.000 2.081 130 L HA -0.091 4.248 4.340 -0.001 0.000 0.212 130 L C 1.417 178.276 176.870 -0.018 0.000 1.080 130 L CA 1.392 56.221 54.840 -0.018 0.000 0.754 130 L CB -0.073 41.973 42.059 -0.021 0.000 0.893 130 L HN 0.390 nan 8.230 nan 0.000 0.433 131 L N -0.109 121.107 121.223 -0.013 0.000 2.818 131 L HA 0.117 4.456 4.340 -0.001 0.000 0.243 131 L C 0.130 176.988 176.870 -0.020 0.000 1.185 131 L CA -0.340 54.493 54.840 -0.012 0.000 0.988 131 L CB 0.161 42.222 42.059 0.004 0.000 1.292 131 L HN 0.109 nan 8.230 nan 0.000 0.519 132 K N -0.037 120.350 120.400 -0.021 0.000 3.148 132 K HA -0.169 4.150 4.320 -0.001 0.000 0.267 132 K C -0.175 176.403 176.600 -0.036 0.000 0.996 132 K CA 0.984 57.253 56.287 -0.029 0.000 0.737 132 K CB -1.549 30.927 32.500 -0.040 0.000 1.308 132 K HN 0.286 nan 8.250 nan 0.000 0.470 133 M N 0.016 119.608 119.600 -0.013 0.000 2.359 133 M HA 0.291 4.770 4.480 -0.001 0.000 0.322 133 M C -1.861 174.448 176.300 0.015 0.000 1.166 133 M CA -2.374 52.926 55.300 -0.001 0.000 1.067 133 M CB 0.157 32.792 32.600 0.059 0.000 1.523 133 M HN -0.214 nan 8.290 nan 0.000 0.467 134 P HA 0.032 nan 4.420 nan 0.000 0.264 134 P C 0.132 177.477 177.300 0.075 0.000 1.193 134 P CA 0.273 63.406 63.100 0.055 0.000 0.763 134 P CB 0.358 32.124 31.700 0.110 0.000 0.810 135 E N 1.752 121.983 120.200 0.052 0.000 2.333 135 E HA -0.169 4.180 4.350 -0.001 0.000 0.198 135 E C 0.612 177.251 176.600 0.064 0.000 1.007 135 E CA 0.944 57.374 56.400 0.050 0.000 0.845 135 E CB -0.101 29.620 29.700 0.036 0.000 0.766 135 E HN 0.611 nan 8.360 nan 0.000 0.507 136 D N 0.604 121.051 120.400 0.077 0.000 2.722 136 D HA -0.028 4.611 4.640 -0.001 0.000 0.239 136 D C 1.358 177.719 176.300 0.102 0.000 1.249 136 D CA -0.170 53.878 54.000 0.080 0.000 0.830 136 D CB 0.293 41.136 40.800 0.072 0.000 1.025 136 D HN 0.085 nan 8.370 nan 0.000 0.486 137 L N 0.264 121.558 121.223 0.118 0.000 2.005 137 L HA -0.138 4.201 4.340 -0.001 0.000 0.207 137 L C 2.079 179.010 176.870 0.102 0.000 1.072 137 L CA 1.300 56.222 54.840 0.136 0.000 0.744 137 L CB -0.395 41.754 42.059 0.151 0.000 0.895 137 L HN 0.054 nan 8.230 nan 0.000 0.433 138 L N -0.264 121.023 121.223 0.106 0.000 2.089 138 L HA -0.245 4.094 4.340 -0.001 0.000 0.213 138 L C 2.513 179.449 176.870 0.111 0.000 1.079 138 L CA 2.478 57.394 54.840 0.126 0.000 0.758 138 L CB -2.375 39.767 42.059 0.138 0.000 0.891 138 L HN 0.611 nan 8.230 nan 0.000 0.433 139 T N -3.736 110.867 114.554 0.083 0.000 3.057 139 T HA 0.043 4.393 4.350 -0.001 0.000 0.254 139 T C 1.182 175.906 174.700 0.040 0.000 1.094 139 T CA -0.257 61.880 62.100 0.062 0.000 1.088 139 T CB 0.102 69.001 68.868 0.051 0.000 0.934 139 T HN 0.181 nan 8.240 nan 0.000 0.497 140 R N 1.631 122.149 120.500 0.030 0.000 2.637 140 R HA 0.524 4.863 4.340 -0.001 0.000 0.269 140 R C -0.216 176.055 176.300 -0.049 0.000 1.089 140 R CA -0.412 55.681 56.100 -0.012 0.000 1.177 140 R CB 0.440 30.726 30.300 -0.023 0.000 1.091 140 R HN 0.113 nan 8.270 nan 0.000 0.540 141 S N 0.980 116.630 115.700 -0.083 0.000 2.528 141 S HA 0.061 4.530 4.470 -0.001 0.000 0.277 141 S C 0.042 174.520 174.600 -0.203 0.000 1.297 141 S CA -0.692 57.447 58.200 -0.102 0.000 1.052 141 S CB 1.009 64.158 63.200 -0.085 0.000 0.917 141 S HN 0.313 nan 8.310 nan 0.000 0.492 142 V N 5.309 125.102 119.914 -0.202 0.000 2.810 142 V HA -0.179 3.940 4.120 -0.001 0.000 0.290 142 V C 1.069 176.952 176.094 -0.352 0.000 1.029 142 V CA 1.010 63.132 62.300 -0.297 0.000 1.219 142 V CB -1.852 29.724 31.823 -0.410 0.000 0.829 142 V HN 1.121 nan 8.190 nan 0.000 0.457 143 N N 0.705 119.089 118.700 -0.527 0.000 2.900 143 N HA -0.171 4.568 4.740 -0.001 0.000 0.240 143 N C 0.091 175.387 175.510 -0.357 0.000 0.953 143 N CA 0.574 53.313 53.050 -0.518 0.000 0.950 143 N CB -0.677 37.688 38.487 -0.204 0.000 1.102 143 N HN 0.549 nan 8.380 nan 0.000 0.593 144 V N 0.688 120.410 119.914 -0.320 0.000 2.529 144 V HA 0.340 4.460 4.120 -0.001 0.000 0.292 144 V C 1.673 177.730 176.094 -0.062 0.000 1.028 144 V CA 1.276 63.488 62.300 -0.145 0.000 1.074 144 V CB 0.755 32.510 31.823 -0.112 0.000 0.958 144 V HN 0.575 nan 8.190 nan 0.000 0.481 145 G N 4.080 112.911 108.800 0.052 0.000 2.162 145 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.260 145 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.260 145 G C -0.126 174.972 174.900 0.330 0.000 0.976 145 G CA -0.235 44.953 45.100 0.147 0.000 0.655 145 G HN 0.442 nan 8.290 nan 0.000 0.533 146 F N 2.184 122.138 119.950 0.006 0.000 2.385 146 F HA 0.646 5.173 4.527 -0.001 0.000 0.336 146 F C 1.352 177.161 175.800 0.015 0.000 1.100 146 F CA -1.191 56.816 58.000 0.011 0.000 1.116 146 F CB 1.495 40.502 39.000 0.011 0.000 1.166 146 F HN 0.292 nan 8.300 nan 0.000 0.511 147 S N 1.022 116.775 115.700 0.087 0.000 2.634 147 S HA 0.370 4.839 4.470 -0.001 0.000 0.261 147 S C 1.333 175.979 174.600 0.076 0.000 1.271 147 S CA -0.238 57.992 58.200 0.051 0.000 0.985 147 S CB 0.887 64.078 63.200 -0.014 0.000 0.968 147 S HN 0.783 nan 8.310 nan 0.000 0.568 148 G N 0.316 109.156 108.800 0.067 0.000 2.418 148 G HA2 0.012 3.971 3.960 -0.001 0.000 0.217 148 G HA3 0.012 3.971 3.960 -0.001 0.000 0.217 148 G C 1.375 176.308 174.900 0.055 0.000 1.158 148 G CA 0.572 45.720 45.100 0.080 0.000 0.771 148 G HN 0.992 nan 8.290 nan 0.000 0.545 149 G N 0.514 109.324 108.800 0.018 0.000 2.422 149 G HA2 -0.115 3.844 3.960 -0.001 0.000 0.218 149 G HA3 -0.115 3.844 3.960 -0.001 0.000 0.218 149 G C 1.630 176.516 174.900 -0.024 0.000 1.146 149 G CA 1.046 46.142 45.100 -0.006 0.000 0.769 149 G HN 0.540 nan 8.290 nan 0.000 0.547 150 E N 0.244 120.402 120.200 -0.070 0.000 2.152 150 E HA -0.030 4.319 4.350 -0.001 0.000 0.192 150 E C 2.449 179.098 176.600 0.082 0.000 0.983 150 E CA 0.583 56.877 56.400 -0.177 0.000 0.818 150 E CB -0.028 29.293 29.700 -0.632 0.000 0.758 150 E HN 0.368 nan 8.360 nan 0.000 0.467 151 K N 0.760 121.280 120.400 0.199 0.000 2.097 151 K HA -0.084 4.235 4.320 -0.001 0.000 0.205 151 K C 2.048 178.749 176.600 0.168 0.000 1.050 151 K CA 0.755 57.198 56.287 0.260 0.000 0.938 151 K CB 0.123 32.740 32.500 0.196 0.000 0.718 151 K HN -0.090 nan 8.250 nan 0.000 0.442 152 K N 0.900 121.368 120.400 0.114 0.000 2.057 152 K HA -0.090 4.229 4.320 -0.001 0.000 0.206 152 K C 2.036 178.698 176.600 0.103 0.000 1.050 152 K CA 1.242 57.587 56.287 0.096 0.000 0.935 152 K CB -0.211 32.323 32.500 0.058 0.000 0.715 152 K HN 0.184 nan 8.250 nan 0.000 0.439 153 R N 0.867 121.414 120.500 0.079 0.000 2.120 153 R HA -0.087 4.252 4.340 -0.001 0.000 0.234 153 R C 2.062 178.428 176.300 0.111 0.000 1.123 153 R CA 1.088 57.228 56.100 0.067 0.000 0.975 153 R CB -0.348 29.963 30.300 0.017 0.000 0.866 153 R HN 0.199 nan 8.270 nan 0.000 0.446 154 N N 1.265 120.068 118.700 0.171 0.000 2.120 154 N HA -0.162 4.577 4.740 -0.001 0.000 0.188 154 N C 1.180 176.802 175.510 0.187 0.000 1.024 154 N CA 1.512 54.688 53.050 0.211 0.000 0.852 154 N CB -0.289 38.374 38.487 0.294 0.000 1.003 154 N HN 0.039 nan 8.380 nan 0.000 0.424 155 D N -0.221 120.297 120.400 0.198 0.000 2.149 155 D HA -0.087 4.552 4.640 -0.001 0.000 0.198 155 D C 1.798 178.266 176.300 0.279 0.000 0.990 155 D CA 0.565 54.730 54.000 0.275 0.000 0.839 155 D CB -0.081 40.870 40.800 0.253 0.000 0.948 155 D HN 0.275 nan 8.370 nan 0.000 0.460 156 I N 0.471 121.145 120.570 0.172 0.000 2.315 156 I HA -0.148 4.021 4.170 -0.001 0.000 0.248 156 I C 2.491 178.619 176.117 0.020 0.000 1.117 156 I CA 0.552 61.910 61.300 0.098 0.000 1.404 156 I CB -1.050 36.995 38.000 0.075 0.000 1.071 156 I HN 0.127 nan 8.210 nan 0.000 0.419 157 L N 0.627 121.877 121.223 0.044 0.000 2.046 157 L HA -0.256 4.083 4.340 -0.001 0.000 0.208 157 L C 2.658 179.506 176.870 -0.037 0.000 1.077 157 L CA 1.479 56.322 54.840 0.006 0.000 0.747 157 L CB -0.209 41.876 42.059 0.043 0.000 0.896 157 L HN 0.237 nan 8.230 nan 0.000 0.432 158 Q N -0.641 119.171 119.800 0.021 0.000 2.084 158 Q HA -0.292 4.047 4.340 -0.001 0.000 0.202 158 Q C 2.284 178.088 176.000 -0.327 0.000 0.978 158 Q CA 2.282 58.080 55.803 -0.009 0.000 0.844 158 Q CB -0.253 28.654 28.738 0.283 0.000 0.898 158 Q HN 0.587 nan 8.270 nan 0.000 0.426 159 M N 0.029 119.288 119.600 -0.567 0.000 2.080 159 M HA -0.204 4.275 4.480 -0.001 0.000 0.260 159 M C 2.022 178.058 176.300 -0.440 0.000 1.068 159 M CA 1.848 56.573 55.300 -0.957 0.000 1.109 159 M CB -0.104 32.140 32.600 -0.593 0.000 1.342 159 M HN 0.253 nan 8.290 nan 0.000 0.405 160 A N -0.920 121.760 122.820 -0.234 0.000 2.015 160 A HA -0.053 4.266 4.320 -0.001 0.000 0.219 160 A C 1.931 179.425 177.584 -0.149 0.000 1.163 160 A CA 1.453 53.405 52.037 -0.142 0.000 0.646 160 A CB -0.672 18.276 19.000 -0.086 0.000 0.806 160 A HN 0.435 nan 8.150 nan 0.000 0.448 161 V N -0.340 119.468 119.914 -0.176 0.000 2.535 161 V HA -0.075 4.044 4.120 -0.001 0.000 0.246 161 V C 2.194 178.196 176.094 -0.154 0.000 1.045 161 V CA 1.354 63.550 62.300 -0.174 0.000 1.058 161 V CB -0.493 31.210 31.823 -0.200 0.000 0.689 161 V HN 0.545 nan 8.190 nan 0.000 0.461 162 L N -0.506 120.608 121.223 -0.182 0.000 2.554 162 L HA 0.141 4.480 4.340 -0.001 0.000 0.226 162 L C 0.555 177.353 176.870 -0.119 0.000 1.137 162 L CA 0.263 55.020 54.840 -0.138 0.000 0.863 162 L CB -0.585 41.397 42.059 -0.127 0.000 0.985 162 L HN 0.373 nan 8.230 nan 0.000 0.451 163 E N 1.146 121.259 120.200 -0.145 0.000 2.272 163 E HA -0.186 4.163 4.350 -0.001 0.000 0.160 163 E C -2.075 174.482 176.600 -0.072 0.000 1.627 163 E CA -0.383 55.956 56.400 -0.101 0.000 0.641 163 E CB -0.897 28.768 29.700 -0.059 0.000 1.060 163 E HN 0.349 nan 8.360 nan 0.000 0.324 164 P HA 0.114 nan 4.420 nan 0.000 0.279 164 P C 0.122 177.401 177.300 -0.034 0.000 1.276 164 P CA -0.184 62.898 63.100 -0.029 0.000 0.801 164 P CB 0.883 32.587 31.700 0.005 0.000 1.127 165 E N -1.066 119.148 120.200 0.023 0.000 2.201 165 E HA 0.092 4.441 4.350 -0.001 0.000 0.193 165 E C -0.012 176.567 176.600 -0.035 0.000 0.957 165 E CA 0.234 56.650 56.400 0.027 0.000 0.858 165 E CB 0.197 29.979 29.700 0.137 0.000 0.816 165 E HN 0.122 nan 8.360 nan 0.000 0.475 166 L N 1.059 122.274 121.223 -0.013 0.000 2.342 166 L HA 0.334 4.673 4.340 -0.001 0.000 0.276 166 L C -1.441 175.350 176.870 -0.133 0.000 0.997 166 L CA -0.555 54.219 54.840 -0.109 0.000 0.838 166 L CB 1.130 43.148 42.059 -0.068 0.000 1.224 166 L HN -0.053 nan 8.230 nan 0.000 0.416 167 C N 6.034 125.193 119.300 -0.234 0.000 2.273 167 C HA 0.603 5.062 4.460 -0.001 0.000 0.328 167 C C 0.264 175.316 174.990 0.103 0.000 1.275 167 C CA -0.914 58.103 59.018 -0.002 0.000 1.704 167 C CB -0.165 27.590 27.740 0.025 0.000 2.326 167 C HN 0.652 nan 8.230 nan 0.000 0.517 168 I N 4.326 124.968 120.570 0.119 0.000 2.362 168 I HA 0.333 4.502 4.170 -0.001 0.000 0.289 168 I C -0.361 175.819 176.117 0.104 0.000 0.994 168 I CA -0.171 61.173 61.300 0.074 0.000 1.158 168 I CB 0.865 38.843 38.000 -0.036 0.000 1.315 168 I HN 0.428 nan 8.210 nan 0.000 0.451 169 L N 5.565 126.860 121.223 0.120 0.000 2.272 169 L HA 0.288 4.627 4.340 -0.001 0.000 0.284 169 L C -0.278 176.612 176.870 0.033 0.000 1.045 169 L CA -0.397 54.506 54.840 0.105 0.000 0.842 169 L CB 0.708 42.847 42.059 0.133 0.000 1.224 169 L HN 0.569 nan 8.230 nan 0.000 0.430 170 D N 4.797 125.182 120.400 -0.025 0.000 2.517 170 D HA 0.067 4.707 4.640 -0.001 0.000 0.220 170 D C 0.528 176.777 176.300 -0.086 0.000 1.158 170 D CA 0.026 53.973 54.000 -0.088 0.000 0.992 170 D CB 0.176 40.864 40.800 -0.187 0.000 1.058 170 D HN 0.541 nan 8.370 nan 0.000 0.516 171 E N 1.141 121.320 120.200 -0.036 0.000 2.539 171 E HA -0.254 4.095 4.350 -0.001 0.000 0.253 171 E C 0.425 176.985 176.600 -0.066 0.000 1.145 171 E CA 0.743 57.133 56.400 -0.016 0.000 0.738 171 E CB -1.662 28.027 29.700 -0.018 0.000 1.308 171 E HN 0.576 nan 8.360 nan 0.000 0.409 172 S N -0.313 115.371 115.700 -0.027 0.000 2.660 172 S HA -0.084 4.385 4.470 -0.001 0.000 0.223 172 S C 1.158 175.759 174.600 0.001 0.000 0.963 172 S CA 0.692 58.879 58.200 -0.022 0.000 0.932 172 S CB 0.041 63.266 63.200 0.042 0.000 0.775 172 S HN 0.452 nan 8.310 nan 0.000 0.531 173 D N 0.794 121.208 120.400 0.024 0.000 2.354 173 D HA 0.037 4.676 4.640 -0.001 0.000 0.209 173 D C 0.642 176.961 176.300 0.032 0.000 1.015 173 D CA -0.005 54.032 54.000 0.062 0.000 0.867 173 D CB -0.324 40.555 40.800 0.131 0.000 0.933 173 D HN 0.352 nan 8.370 nan 0.000 0.520 174 S N -0.030 115.607 115.700 -0.105 0.000 2.546 174 S HA 0.312 4.781 4.470 -0.001 0.000 0.290 174 S C 1.478 175.991 174.600 -0.146 0.000 1.290 174 S CA 0.929 58.925 58.200 -0.341 0.000 1.069 174 S CB -0.066 62.637 63.200 -0.828 0.000 0.846 174 S HN 0.609 nan 8.310 nan 0.000 0.495 175 G N 3.355 112.127 108.800 -0.047 0.000 2.162 175 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.260 175 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.260 175 G C -0.022 174.893 174.900 0.025 0.000 0.976 175 G CA 0.511 45.618 45.100 0.011 0.000 0.655 175 G HN 0.740 nan 8.290 nan 0.000 0.533 176 L N 1.375 122.618 121.223 0.033 0.000 2.322 176 L HA 0.571 4.910 4.340 -0.001 0.000 0.279 176 L C 0.386 177.277 176.870 0.034 0.000 1.036 176 L CA -0.996 53.859 54.840 0.025 0.000 0.807 176 L CB 1.198 43.269 42.059 0.020 0.000 1.226 176 L HN 0.343 nan 8.230 nan 0.000 0.433 177 D N 1.663 122.068 120.400 0.009 0.000 2.478 177 D HA 0.211 4.850 4.640 -0.001 0.000 0.263 177 D C 1.215 177.500 176.300 -0.026 0.000 1.153 177 D CA -0.717 53.286 54.000 0.006 0.000 1.038 177 D CB 0.963 41.762 40.800 -0.002 0.000 1.120 177 D HN 0.176 nan 8.370 nan 0.000 0.564 178 I N 0.372 120.929 120.570 -0.023 0.000 2.185 178 I HA -0.266 3.903 4.170 -0.001 0.000 0.246 178 I C 1.454 177.455 176.117 -0.193 0.000 1.088 178 I CA 1.486 62.731 61.300 -0.091 0.000 1.347 178 I CB -1.005 36.985 38.000 -0.016 0.000 1.041 178 I HN 0.458 nan 8.210 nan 0.000 0.415 179 D N 0.962 121.293 120.400 -0.115 0.000 2.084 179 D HA -0.119 4.521 4.640 -0.001 0.000 0.194 179 D C 2.251 178.476 176.300 -0.125 0.000 0.990 179 D CA 1.751 55.682 54.000 -0.115 0.000 0.826 179 D CB 0.033 40.791 40.800 -0.070 0.000 0.971 179 D HN 0.355 nan 8.370 nan 0.000 0.453 180 A N 0.888 123.652 122.820 -0.094 0.000 1.930 180 A HA -0.126 4.194 4.320 -0.001 0.000 0.217 180 A C 2.195 179.721 177.584 -0.098 0.000 1.175 180 A CA 0.772 52.762 52.037 -0.078 0.000 0.627 180 A CB -0.650 18.322 19.000 -0.047 0.000 0.815 180 A HN 0.128 nan 8.150 nan 0.000 0.443 181 L N 0.107 121.253 121.223 -0.128 0.000 2.042 181 L HA -0.175 4.164 4.340 -0.001 0.000 0.210 181 L C 2.441 179.147 176.870 -0.273 0.000 1.076 181 L CA 2.207 56.957 54.840 -0.151 0.000 0.749 181 L CB -0.484 41.487 42.059 -0.148 0.000 0.893 181 L HN 0.388 nan 8.230 nan 0.000 0.432 182 K N -0.607 119.544 120.400 -0.414 0.000 2.057 182 K HA -0.094 4.225 4.320 -0.001 0.000 0.206 182 K C 1.927 178.420 176.600 -0.179 0.000 1.050 182 K CA 1.672 57.719 56.287 -0.399 0.000 0.935 182 K CB -0.204 32.067 32.500 -0.381 0.000 0.715 182 K HN 0.259 nan 8.250 nan 0.000 0.439 183 V N 1.018 120.853 119.914 -0.132 0.000 2.358 183 V HA -0.185 3.935 4.120 -0.001 0.000 0.246 183 V C 2.585 178.647 176.094 -0.053 0.000 1.047 183 V CA 1.293 63.547 62.300 -0.078 0.000 1.035 183 V CB -0.257 31.527 31.823 -0.064 0.000 0.658 183 V HN 0.040 nan 8.190 nan 0.000 0.452 184 V N 0.437 120.322 119.914 -0.048 0.000 2.343 184 V HA -0.260 3.859 4.120 -0.001 0.000 0.247 184 V C 2.720 178.807 176.094 -0.013 0.000 1.051 184 V CA 2.023 64.315 62.300 -0.013 0.000 1.036 184 V CB -1.059 30.767 31.823 0.005 0.000 0.654 184 V HN 0.558 nan 8.190 nan 0.000 0.451 185 A N -0.107 122.695 122.820 -0.029 0.000 1.902 185 A HA -0.247 4.072 4.320 -0.001 0.000 0.217 185 A C 1.987 179.552 177.584 -0.031 0.000 1.181 185 A CA 1.945 53.974 52.037 -0.013 0.000 0.623 185 A CB -0.600 18.418 19.000 0.031 0.000 0.818 185 A HN 0.557 nan 8.150 nan 0.000 0.443 186 D N -0.319 120.059 120.400 -0.036 0.000 2.218 186 D HA -0.087 4.552 4.640 -0.001 0.000 0.204 186 D C 1.970 178.252 176.300 -0.030 0.000 0.976 186 D CA 1.376 55.356 54.000 -0.033 0.000 0.853 186 D CB -0.519 40.260 40.800 -0.034 0.000 0.939 186 D HN 0.476 nan 8.370 nan 0.000 0.481 187 G N 0.740 109.526 108.800 -0.023 0.000 2.394 187 G HA2 -0.136 3.823 3.960 -0.001 0.000 0.214 187 G HA3 -0.136 3.823 3.960 -0.001 0.000 0.214 187 G C 1.884 176.778 174.900 -0.009 0.000 1.176 187 G CA 0.441 45.533 45.100 -0.013 0.000 0.786 187 G HN 0.208 nan 8.290 nan 0.000 0.533 188 V N 1.409 121.312 119.914 -0.018 0.000 2.307 188 V HA -0.209 3.910 4.120 -0.001 0.000 0.245 188 V C 2.495 178.497 176.094 -0.153 0.000 1.045 188 V CA 2.088 64.361 62.300 -0.046 0.000 1.024 188 V CB -0.862 30.912 31.823 -0.082 0.000 0.651 188 V HN 0.412 nan 8.190 nan 0.000 0.449 189 N N 0.843 119.451 118.700 -0.153 0.000 2.149 189 N HA -0.197 4.543 4.740 -0.001 0.000 0.188 189 N C 1.934 177.397 175.510 -0.079 0.000 1.019 189 N CA 1.532 54.489 53.050 -0.156 0.000 0.857 189 N CB -0.216 38.210 38.487 -0.102 0.000 0.997 189 N HN 0.607 nan 8.380 nan 0.000 0.426 190 S N 0.654 116.330 115.700 -0.039 0.000 2.469 190 S HA -0.062 4.408 4.470 -0.001 0.000 0.238 190 S C 1.595 176.208 174.600 0.022 0.000 0.998 190 S CA 0.728 58.922 58.200 -0.010 0.000 0.957 190 S CB -0.358 62.836 63.200 -0.011 0.000 0.764 190 S HN 0.286 nan 8.310 nan 0.000 0.514 191 L N 0.284 121.540 121.223 0.056 0.000 2.558 191 L HA 0.227 4.566 4.340 -0.001 0.000 0.225 191 L C 0.947 177.969 176.870 0.254 0.000 1.128 191 L CA -0.076 54.862 54.840 0.164 0.000 0.868 191 L CB -0.141 42.087 42.059 0.282 0.000 1.006 191 L HN 0.110 nan 8.230 nan 0.000 0.454 192 R N 2.035 122.621 120.500 0.144 0.000 2.345 192 R HA 0.005 4.344 4.340 -0.001 0.000 0.331 192 R C -0.040 176.333 176.300 0.121 0.000 1.067 192 R CA 0.101 56.300 56.100 0.166 0.000 0.962 192 R CB 0.274 30.586 30.300 0.020 0.000 0.987 192 R HN 0.180 nan 8.270 nan 0.000 0.451 193 D N 1.653 122.138 120.400 0.142 0.000 2.503 193 D HA 0.091 4.731 4.640 -0.001 0.000 0.218 193 D C 1.088 177.438 176.300 0.082 0.000 1.183 193 D CA 0.183 54.235 54.000 0.087 0.000 0.827 193 D CB 0.672 41.514 40.800 0.070 0.000 1.034 193 D HN 0.656 nan 8.370 nan 0.000 0.510 194 G N 0.801 109.666 108.800 0.109 0.000 2.199 194 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.254 194 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.254 194 G C 1.175 176.133 174.900 0.097 0.000 0.982 194 G CA 0.586 45.744 45.100 0.097 0.000 0.632 194 G HN 0.327 nan 8.290 nan 0.000 0.529 195 K N -0.272 120.183 120.400 0.091 0.000 2.362 195 K HA 0.236 4.555 4.320 -0.001 0.000 0.203 195 K C 1.426 178.062 176.600 0.059 0.000 1.198 195 K CA 0.029 56.355 56.287 0.066 0.000 0.908 195 K CB 0.053 32.577 32.500 0.038 0.000 1.236 195 K HN 0.408 nan 8.250 nan 0.000 0.487 196 R N 1.384 121.914 120.500 0.050 0.000 2.734 196 R HA 0.207 4.546 4.340 -0.001 0.000 0.266 196 R C -0.033 176.226 176.300 -0.068 0.000 1.044 196 R CA 0.364 56.427 56.100 -0.062 0.000 1.128 196 R CB 0.540 30.755 30.300 -0.142 0.000 1.010 196 R HN -0.032 nan 8.270 nan 0.000 0.461 197 S N 1.015 116.576 115.700 -0.232 0.000 2.600 197 S HA 0.662 5.131 4.470 -0.001 0.000 0.300 197 S C -1.128 173.221 174.600 -0.418 0.000 1.087 197 S CA -0.652 57.505 58.200 -0.072 0.000 0.965 197 S CB 1.070 64.319 63.200 0.081 0.000 1.089 197 S HN 0.349 nan 8.310 nan 0.000 0.496 198 F N 1.229 121.276 119.950 0.162 0.000 2.578 198 F HA 0.575 5.101 4.527 -0.002 0.000 0.311 198 F C -0.605 175.294 175.800 0.165 0.000 1.094 198 F CA -0.911 57.173 58.000 0.140 0.000 0.923 198 F CB 1.325 40.400 39.000 0.125 0.000 1.230 198 F HN 0.201 nan 8.300 nan 0.000 0.450 199 I N 4.604 125.337 120.570 0.272 0.000 2.411 199 I HA 0.366 4.535 4.170 -0.001 0.000 0.284 199 I C -0.518 175.712 176.117 0.189 0.000 1.012 199 I CA -0.663 60.761 61.300 0.206 0.000 1.119 199 I CB 1.527 39.571 38.000 0.074 0.000 1.261 199 I HN 0.520 nan 8.210 nan 0.000 0.448 200 I N 6.624 127.314 120.570 0.200 0.000 2.307 200 I HA 0.235 4.404 4.170 -0.001 0.000 0.287 200 I C 0.093 176.280 176.117 0.116 0.000 1.054 200 I CA -0.689 60.703 61.300 0.154 0.000 1.218 200 I CB 1.267 39.359 38.000 0.154 0.000 1.398 200 I HN 0.140 nan 8.210 nan 0.000 0.475 201 V N 5.665 125.621 119.914 0.069 0.000 2.338 201 V HA 0.080 4.199 4.120 -0.001 0.000 0.255 201 V C 0.929 177.044 176.094 0.034 0.000 1.082 201 V CA -0.472 61.844 62.300 0.028 0.000 0.951 201 V CB 0.353 32.162 31.823 -0.024 0.000 1.102 201 V HN 0.827 nan 8.190 nan 0.000 0.489 202 T N 0.513 115.098 114.554 0.051 0.000 2.919 202 T HA 0.094 4.443 4.350 -0.001 0.000 0.302 202 T C 0.989 175.698 174.700 0.014 0.000 1.031 202 T CA -0.106 62.035 62.100 0.070 0.000 1.127 202 T CB 1.033 69.965 68.868 0.107 0.000 0.952 202 T HN 0.687 nan 8.240 nan 0.000 0.540 203 H N 1.618 120.645 119.070 -0.071 0.000 2.418 203 H HA 0.176 4.731 4.556 -0.001 0.000 0.300 203 H C -0.467 174.577 175.328 -0.472 0.000 1.041 203 H CA 0.554 56.469 56.048 -0.222 0.000 1.364 203 H CB 0.391 30.090 29.762 -0.104 0.000 1.439 203 H HN 0.677 nan 8.280 nan 0.000 0.540 204 Y N -0.131 120.278 120.300 0.182 0.000 2.615 204 Y HA 0.084 4.633 4.550 -0.001 0.000 0.341 204 Y C 1.252 177.246 175.900 0.156 0.000 1.089 204 Y CA -0.712 57.477 58.100 0.148 0.000 1.049 204 Y CB 1.509 40.063 38.460 0.158 0.000 1.296 204 Y HN 0.056 nan 8.280 nan 0.000 0.470 205 Q N 0.126 120.137 119.800 0.353 0.000 2.230 205 Q HA -0.076 4.264 4.340 -0.001 0.000 0.202 205 Q C 1.593 177.720 176.000 0.213 0.000 0.963 205 Q CA 1.406 57.355 55.803 0.244 0.000 0.866 205 Q CB -0.005 28.850 28.738 0.194 0.000 0.931 205 Q HN 0.705 nan 8.270 nan 0.000 0.452 206 R N 0.524 121.152 120.500 0.213 0.000 2.154 206 R HA -0.191 4.148 4.340 -0.001 0.000 0.248 206 R C 2.063 178.494 176.300 0.218 0.000 1.155 206 R CA 1.444 57.656 56.100 0.187 0.000 0.979 206 R CB -0.351 30.068 30.300 0.199 0.000 0.869 206 R HN 0.428 nan 8.270 nan 0.000 0.452 207 I N 0.723 121.435 120.570 0.238 0.000 2.361 207 I HA -0.223 3.946 4.170 -0.001 0.000 0.251 207 I C 1.403 177.621 176.117 0.169 0.000 1.133 207 I CA 1.460 62.907 61.300 0.246 0.000 1.413 207 I CB 0.019 38.133 38.000 0.190 0.000 1.073 207 I HN 0.205 nan 8.210 nan 0.000 0.424 208 L N 0.114 121.416 121.223 0.132 0.000 2.549 208 L HA -0.110 4.229 4.340 -0.001 0.000 0.229 208 L C 1.485 178.295 176.870 -0.100 0.000 1.158 208 L CA 0.492 55.378 54.840 0.075 0.000 0.842 208 L CB -0.884 41.323 42.059 0.247 0.000 0.952 208 L HN 0.245 nan 8.230 nan 0.000 0.452 209 D N -0.730 119.556 120.400 -0.190 0.000 2.289 209 D HA -0.098 4.542 4.640 -0.001 0.000 0.207 209 D C 1.610 177.491 176.300 -0.699 0.000 0.966 209 D CA 1.223 54.935 54.000 -0.480 0.000 0.868 209 D CB 0.237 40.635 40.800 -0.671 0.000 0.943 209 D HN 0.386 nan 8.370 nan 0.000 0.514 210 Y N -0.359 119.906 120.300 -0.059 0.000 2.498 210 Y HA 0.220 4.769 4.550 -0.001 0.000 0.259 210 Y C 0.956 176.792 175.900 -0.107 0.000 1.086 210 Y CA -0.084 57.973 58.100 -0.071 0.000 1.287 210 Y CB 1.028 39.467 38.460 -0.036 0.000 1.146 210 Y HN -0.175 nan 8.280 nan 0.000 0.523 211 I N 1.711 122.269 120.570 -0.020 0.000 2.750 211 I HA 0.145 4.314 4.170 -0.001 0.000 0.279 211 I C -0.174 175.848 176.117 -0.159 0.000 1.206 211 I CA -0.945 60.303 61.300 -0.086 0.000 1.101 211 I CB 0.556 38.526 38.000 -0.051 0.000 1.431 211 I HN 0.018 nan 8.210 nan 0.000 0.551 212 K N 7.011 127.249 120.400 -0.271 0.000 2.436 212 K HA 0.172 4.492 4.320 -0.001 0.000 0.282 212 K C -2.201 174.248 176.600 -0.251 0.000 1.044 212 K CA -0.750 55.277 56.287 -0.434 0.000 1.028 212 K CB 0.711 32.883 32.500 -0.547 0.000 0.919 212 K HN 0.222 nan 8.250 nan 0.000 0.474 213 P HA 0.123 nan 4.420 nan 0.000 0.279 213 P C -0.692 176.555 177.300 -0.089 0.000 1.252 213 P CA -0.332 62.743 63.100 -0.042 0.000 0.811 213 P CB 1.095 32.833 31.700 0.063 0.000 1.035 214 D N -0.295 120.023 120.400 -0.137 0.000 2.301 214 D HA 0.030 4.669 4.640 -0.001 0.000 0.206 214 D C 0.000 175.945 176.300 -0.593 0.000 0.979 214 D CA 1.438 55.239 54.000 -0.332 0.000 0.874 214 D CB 0.120 40.722 40.800 -0.330 0.000 0.968 214 D HN 0.401 nan 8.370 nan 0.000 0.510 215 Y N -0.110 120.027 120.300 -0.272 0.000 2.477 215 Y HA 0.439 4.988 4.550 -0.001 0.000 0.347 215 Y C -0.240 175.452 175.900 -0.346 0.000 0.981 215 Y CA -0.940 56.930 58.100 -0.382 0.000 1.033 215 Y CB 2.385 40.469 38.460 -0.626 0.000 1.245 215 Y HN -0.411 nan 8.280 nan 0.000 0.455 216 V N 3.629 123.383 119.914 -0.267 0.000 2.638 216 V HA 0.451 4.570 4.120 -0.001 0.000 0.306 216 V C -0.851 175.027 176.094 -0.360 0.000 1.052 216 V CA -0.860 61.329 62.300 -0.185 0.000 0.885 216 V CB 1.643 33.451 31.823 -0.026 0.000 0.999 216 V HN 0.746 nan 8.190 nan 0.000 0.424 217 H N 2.710 121.859 119.070 0.133 0.000 2.637 217 H HA 0.662 5.217 4.556 -0.001 0.000 0.363 217 H C -1.124 174.240 175.328 0.060 0.000 1.131 217 H CA -0.574 55.532 56.048 0.096 0.000 1.183 217 H CB 2.540 32.356 29.762 0.089 0.000 1.637 217 H HN 0.388 nan 8.280 nan 0.000 0.531 218 V N 4.274 124.283 119.914 0.159 0.000 2.417 218 V HA 0.256 4.375 4.120 -0.001 0.000 0.291 218 V C 0.337 176.433 176.094 0.003 0.000 1.024 218 V CA -0.701 61.635 62.300 0.060 0.000 0.861 218 V CB 1.780 33.670 31.823 0.111 0.000 0.985 218 V HN 0.468 nan 8.190 nan 0.000 0.436 219 L N 4.708 125.863 121.223 -0.113 0.000 2.334 219 L HA 0.556 4.895 4.340 -0.001 0.000 0.277 219 L C -0.978 175.843 176.870 -0.082 0.000 1.075 219 L CA -0.518 54.257 54.840 -0.109 0.000 0.804 219 L CB 1.041 42.991 42.059 -0.182 0.000 1.174 219 L HN 0.696 nan 8.230 nan 0.000 0.438 220 Y N 2.378 122.584 120.300 -0.157 0.000 2.298 220 Y HA 0.142 4.691 4.550 -0.001 0.000 0.322 220 Y C -0.381 175.461 175.900 -0.098 0.000 1.138 220 Y CA -0.760 57.262 58.100 -0.129 0.000 1.127 220 Y CB 1.008 39.427 38.460 -0.069 0.000 1.178 220 Y HN 0.646 nan 8.280 nan 0.000 0.428 221 Q N 4.600 124.155 119.800 -0.409 0.000 2.439 221 Q HA -0.243 4.097 4.340 -0.001 0.000 0.325 221 Q C 0.994 176.913 176.000 -0.135 0.000 1.372 221 Q CA 1.452 57.084 55.803 -0.285 0.000 0.909 221 Q CB -1.425 27.131 28.738 -0.303 0.000 1.167 221 Q HN 1.462 nan 8.270 nan 0.000 0.418 222 G N -0.102 108.621 108.800 -0.129 0.000 2.160 222 G HA2 -0.334 3.625 3.960 -0.001 0.000 0.251 222 G HA3 -0.334 3.625 3.960 -0.001 0.000 0.251 222 G C -0.021 174.819 174.900 -0.099 0.000 1.008 222 G CA 0.709 45.743 45.100 -0.109 0.000 0.724 222 G HN 0.402 nan 8.290 nan 0.000 0.514 223 R N -1.225 119.241 120.500 -0.056 0.000 2.698 223 R HA 0.611 4.951 4.340 -0.001 0.000 0.275 223 R C -0.354 175.941 176.300 -0.008 0.000 1.001 223 R CA -1.094 54.983 56.100 -0.038 0.000 0.896 223 R CB 1.614 31.916 30.300 0.002 0.000 1.218 223 R HN 0.146 nan 8.270 nan 0.000 0.462 224 I N 2.723 123.281 120.570 -0.021 0.000 2.337 224 I HA 0.046 4.216 4.170 -0.001 0.000 0.291 224 I C 1.260 177.396 176.117 0.032 0.000 1.046 224 I CA -0.132 61.172 61.300 0.007 0.000 1.324 224 I CB 1.410 39.398 38.000 -0.021 0.000 1.409 224 I HN 0.515 nan 8.210 nan 0.000 0.494 225 V N 2.555 122.499 119.914 0.049 0.000 3.528 225 V HA 0.389 4.508 4.120 -0.001 0.000 0.294 225 V C 0.278 176.397 176.094 0.043 0.000 1.404 225 V CA 0.028 62.346 62.300 0.029 0.000 1.065 225 V CB -0.406 31.406 31.823 -0.018 0.000 0.904 225 V HN 0.759 nan 8.190 nan 0.000 0.435 226 K N -0.001 120.449 120.400 0.083 0.000 2.570 226 K HA 0.630 4.949 4.320 -0.001 0.000 0.256 226 K C -1.475 175.207 176.600 0.138 0.000 0.939 226 K CA -0.081 56.263 56.287 0.095 0.000 0.833 226 K CB 2.262 34.818 32.500 0.093 0.000 1.318 226 K HN 0.270 nan 8.250 nan 0.000 0.433 227 S N 0.640 116.416 115.700 0.127 0.000 2.569 227 S HA 0.934 5.403 4.470 -0.001 0.000 0.280 227 S C -0.822 173.813 174.600 0.057 0.000 1.111 227 S CA -0.442 57.830 58.200 0.121 0.000 0.887 227 S CB 1.943 65.300 63.200 0.261 0.000 1.095 227 S HN 0.893 nan 8.310 nan 0.000 0.476 228 G N 1.069 109.869 108.800 -0.000 0.000 2.490 228 G HA2 0.538 4.497 3.960 -0.001 0.000 0.308 228 G HA3 0.538 4.497 3.960 -0.001 0.000 0.308 228 G C -2.014 172.855 174.900 -0.052 0.000 1.286 228 G CA -0.632 44.468 45.100 -0.001 0.000 0.825 228 G HN 0.652 nan 8.290 nan 0.000 0.479 229 D N -1.343 119.013 120.400 -0.073 0.000 2.567 229 D HA 0.432 5.071 4.640 -0.001 0.000 0.275 229 D C 1.301 177.592 176.300 -0.014 0.000 1.195 229 D CA -0.931 53.005 54.000 -0.106 0.000 1.087 229 D CB 0.273 41.001 40.800 -0.120 0.000 1.165 229 D HN 0.198 nan 8.370 nan 0.000 0.609 230 F N 0.417 120.292 119.950 -0.126 0.000 2.154 230 F HA -0.198 4.329 4.527 -0.001 0.000 0.301 230 F C 2.332 178.097 175.800 -0.058 0.000 1.087 230 F CA 2.560 60.510 58.000 -0.084 0.000 1.274 230 F CB -0.933 38.016 39.000 -0.085 0.000 1.009 230 F HN 0.482 nan 8.300 nan 0.000 0.485 231 T N -1.464 112.988 114.554 -0.170 0.000 2.897 231 T HA -0.234 4.115 4.350 -0.001 0.000 0.271 231 T C 1.964 176.523 174.700 -0.234 0.000 1.084 231 T CA 1.248 63.201 62.100 -0.245 0.000 1.123 231 T CB -0.944 67.860 68.868 -0.106 0.000 0.865 231 T HN 0.323 nan 8.240 nan 0.000 0.496 232 L N 1.300 122.421 121.223 -0.170 0.000 2.131 232 L HA 0.048 4.387 4.340 -0.001 0.000 0.210 232 L C 2.510 179.306 176.870 -0.123 0.000 1.092 232 L CA 1.166 55.944 54.840 -0.104 0.000 0.759 232 L CB -0.676 41.356 42.059 -0.045 0.000 0.903 232 L HN 0.191 nan 8.230 nan 0.000 0.435 233 V N -0.580 119.198 119.914 -0.226 0.000 2.332 233 V HA -0.304 3.815 4.120 -0.001 0.000 0.248 233 V C 2.673 178.657 176.094 -0.183 0.000 1.055 233 V CA 1.950 64.133 62.300 -0.194 0.000 1.038 233 V CB -0.712 30.921 31.823 -0.316 0.000 0.651 233 V HN 0.364 nan 8.190 nan 0.000 0.450 234 K N -0.040 120.208 120.400 -0.253 0.000 2.148 234 K HA -0.119 4.200 4.320 -0.001 0.000 0.204 234 K C 2.239 178.765 176.600 -0.123 0.000 1.050 234 K CA 1.233 57.412 56.287 -0.179 0.000 0.942 234 K CB -0.371 32.016 32.500 -0.189 0.000 0.724 234 K HN 0.562 nan 8.250 nan 0.000 0.446 235 Q N -0.256 119.478 119.800 -0.110 0.000 2.119 235 Q HA -0.056 4.284 4.340 -0.001 0.000 0.201 235 Q C 1.847 177.811 176.000 -0.060 0.000 0.972 235 Q CA 1.081 56.839 55.803 -0.075 0.000 0.847 235 Q CB -0.057 28.649 28.738 -0.054 0.000 0.903 235 Q HN 0.259 nan 8.270 nan 0.000 0.433 236 L N 0.404 121.607 121.223 -0.033 0.000 2.275 236 L HA -0.155 4.184 4.340 -0.001 0.000 0.215 236 L C 1.939 178.753 176.870 -0.093 0.000 1.119 236 L CA 0.853 55.701 54.840 0.013 0.000 0.790 236 L CB -0.228 41.898 42.059 0.112 0.000 0.919 236 L HN 0.232 nan 8.230 nan 0.000 0.443 237 E N 0.310 120.445 120.200 -0.109 0.000 2.150 237 E HA -0.218 4.131 4.350 -0.001 0.000 0.193 237 E C 1.823 178.329 176.600 -0.157 0.000 0.985 237 E CA 0.969 57.289 56.400 -0.134 0.000 0.814 237 E CB 0.043 29.679 29.700 -0.106 0.000 0.752 237 E HN 0.518 nan 8.360 nan 0.000 0.466 238 E N 0.332 120.446 120.200 -0.144 0.000 2.418 238 E HA -0.126 4.223 4.350 -0.001 0.000 0.197 238 E C 1.689 178.167 176.600 -0.203 0.000 1.026 238 E CA 0.349 56.663 56.400 -0.144 0.000 0.862 238 E CB 0.177 29.811 29.700 -0.110 0.000 0.799 238 E HN 0.148 nan 8.360 nan 0.000 0.518 239 Q N -0.654 118.962 119.800 -0.307 0.000 2.432 239 Q HA 0.025 4.364 4.340 -0.001 0.000 0.205 239 Q C 1.293 176.956 176.000 -0.561 0.000 0.945 239 Q CA 0.805 56.299 55.803 -0.515 0.000 0.924 239 Q CB 0.778 28.978 28.738 -0.897 0.000 1.016 239 Q HN 0.412 nan 8.270 nan 0.000 0.503 240 G N 0.940 109.505 108.800 -0.393 0.000 2.179 240 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.257 240 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.257 240 G C -0.399 174.337 174.900 -0.274 0.000 1.010 240 G CA 0.073 45.007 45.100 -0.278 0.000 0.736 240 G HN 0.253 nan 8.290 nan 0.000 0.513 241 Y N 0.241 120.352 120.300 -0.315 0.000 2.717 241 Y HA 0.314 4.864 4.550 -0.001 0.000 0.330 241 Y C 1.933 177.548 175.900 -0.475 0.000 1.217 241 Y CA 0.736 58.529 58.100 -0.511 0.000 1.506 241 Y CB 0.640 38.392 38.460 -1.180 0.000 1.268 241 Y HN 0.077 nan 8.280 nan 0.000 0.561 242 G N 3.940 112.690 108.800 -0.083 0.000 2.448 242 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.218 242 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.218 242 G C 1.159 176.095 174.900 0.059 0.000 1.135 242 G CA 0.328 45.428 45.100 -0.000 0.000 0.784 242 G HN 0.951 nan 8.290 nan 0.000 0.543 243 W N 0.145 121.525 121.300 0.133 0.000 2.770 243 W HA 0.290 4.950 4.660 -0.001 0.000 0.256 243 W C 1.453 178.064 176.519 0.154 0.000 1.291 243 W CA -0.383 57.016 57.345 0.090 0.000 1.396 243 W CB -0.861 28.580 29.460 -0.033 0.000 1.114 243 W HN 0.096 nan 8.180 nan 0.000 0.637 244 L N 1.533 122.608 121.223 -0.248 0.000 2.079 244 L HA -0.086 4.253 4.340 -0.001 0.000 0.210 244 L C 0.978 177.952 176.870 0.173 0.000 1.081 244 L CA 1.641 56.393 54.840 -0.147 0.000 0.752 244 L CB -0.631 41.188 42.059 -0.399 0.000 0.896 244 L HN -0.122 nan 8.230 nan 0.000 0.433 245 T N -2.475 112.164 114.554 0.142 0.000 2.831 245 T HA 0.428 4.777 4.350 -0.001 0.000 0.287 245 T C -0.919 173.714 174.700 -0.113 0.000 1.070 245 T CA -0.601 61.529 62.100 0.050 0.000 1.010 245 T CB 2.293 71.133 68.868 -0.046 0.000 1.264 245 T HN -0.025 nan 8.240 nan 0.000 0.532 246 E N 1.777 121.663 120.200 -0.525 0.000 6.253 246 E HA -0.127 4.222 4.350 -0.001 0.000 0.182 246 E C -0.324 175.650 176.600 -1.042 0.000 1.242 246 E CA 0.085 56.117 56.400 -0.612 0.000 1.417 246 E CB -0.982 28.599 29.700 -0.200 0.000 0.969 246 E HN 0.613 nan 8.360 nan 0.000 0.317 247 Q N 0.000 119.281 119.800 -0.864 0.000 2.315 247 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 247 Q CA 0.000 55.639 55.803 -0.273 0.000 1.022 247 Q CB 0.000 28.750 28.738 0.020 0.000 1.108 247 Q HN 0.000 nan 8.270 nan 0.000 0.481