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 1jwq_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKVVVIDAGH GAKDSGAVGI SRKNYEKTFN LAMALKVESI LKQNPKLEVV DATA SEQUENCE LTRSDDTFLE LKQRVKVAEN LKANVFVSIH ANSSGSSASN GTETYYQRSA DATA SEQUENCE SKAFANVMHK YFAPATGLTD RGIRYGNFHV IRETTMPAVL LEVGYLSNAK DATA SEQUENCE EEATLFDEDF QNRVAQGIAD GITEYLDVK 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 0.000 176.289 176.300 -0.019 0.000 1.140 1 M CA 0.000 55.289 55.300 -0.018 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.016 0.000 1.302 2 K N 1.359 121.745 120.400 -0.023 0.000 2.201 2 K HA 0.610 4.929 4.320 -0.000 0.000 0.278 2 K C -1.131 175.457 176.600 -0.019 0.000 1.027 2 K CA -0.567 55.705 56.287 -0.025 0.000 0.909 2 K CB 1.633 34.112 32.500 -0.035 0.000 1.062 2 K HN 0.332 nan 8.250 nan 0.000 0.465 3 V N 3.759 123.666 119.914 -0.012 0.000 2.465 3 V HA 0.186 4.306 4.120 -0.000 0.000 0.279 3 V C -0.139 175.953 176.094 -0.003 0.000 1.045 3 V CA -0.731 61.567 62.300 -0.004 0.000 0.938 3 V CB 1.472 33.298 31.823 0.006 0.000 0.986 3 V HN 0.431 nan 8.190 nan 0.000 0.467 4 V N 5.809 125.720 119.914 -0.006 0.000 2.444 4 V HA 0.417 4.537 4.120 -0.000 0.000 0.294 4 V C -0.213 175.873 176.094 -0.013 0.000 1.022 4 V CA -0.583 61.711 62.300 -0.010 0.000 0.850 4 V CB 1.886 33.697 31.823 -0.020 0.000 0.992 4 V HN 0.589 nan 8.190 nan 0.000 0.426 5 V N 6.218 126.132 119.914 -0.001 0.000 2.370 5 V HA 0.486 4.606 4.120 -0.000 0.000 0.283 5 V C -0.216 175.748 176.094 -0.217 0.000 1.023 5 V CA -0.456 61.822 62.300 -0.036 0.000 0.857 5 V CB 1.667 33.566 31.823 0.126 0.000 0.985 5 V HN 0.582 nan 8.190 nan 0.000 0.443 6 I N 3.942 124.382 120.570 -0.218 0.000 2.362 6 I HA 0.397 4.566 4.170 -0.000 0.000 0.289 6 I C -0.395 175.530 176.117 -0.319 0.000 0.994 6 I CA -0.403 60.722 61.300 -0.291 0.000 1.158 6 I CB 1.577 39.463 38.000 -0.190 0.000 1.315 6 I HN 0.641 nan 8.210 nan 0.000 0.451 7 D N 5.586 125.715 120.400 -0.452 0.000 2.414 7 D HA 0.524 5.164 4.640 -0.000 0.000 0.232 7 D C -0.215 175.912 176.300 -0.289 0.000 1.070 7 D CA -0.272 53.526 54.000 -0.337 0.000 0.839 7 D CB 1.448 42.021 40.800 -0.379 0.000 1.079 7 D HN 0.635 nan 8.370 nan 0.000 0.521 8 A N 3.543 126.214 122.820 -0.247 0.000 2.350 8 A HA 0.584 4.904 4.320 -0.000 0.000 0.293 8 A C 0.983 178.363 177.584 -0.339 0.000 1.231 8 A CA -0.219 51.656 52.037 -0.272 0.000 0.883 8 A CB 0.142 19.025 19.000 -0.195 0.000 1.133 8 A HN 0.647 nan 8.150 nan 0.000 0.533 9 G N 2.416 110.852 108.800 -0.607 0.000 2.474 9 G HA2 0.389 4.349 3.960 -0.000 0.000 0.233 9 G HA3 0.389 4.349 3.960 -0.000 0.000 0.233 9 G C 0.320 174.906 174.900 -0.524 0.000 1.278 9 G CA 0.670 45.238 45.100 -0.887 0.000 0.861 9 G HN 1.079 nan 8.290 nan 0.000 0.567 10 H N -0.318 118.655 119.070 -0.162 0.000 1.452 10 H HA -0.113 4.443 4.556 -0.000 0.000 0.090 10 H C 0.684 175.948 175.328 -0.107 0.000 2.464 10 H CA 1.328 57.310 56.048 -0.109 0.000 1.901 10 H CB -1.264 28.467 29.762 -0.051 0.000 2.257 10 H HN 2.277 nan 8.280 nan 0.000 0.961 11 G N -0.991 107.882 108.800 0.121 0.000 2.326 11 G HA2 0.500 4.460 3.960 -0.000 0.000 0.478 11 G HA3 0.500 4.460 3.960 -0.000 0.000 0.478 11 G C 0.113 175.109 174.900 0.159 0.000 1.551 11 G CA 1.215 46.366 45.100 0.084 0.000 0.946 11 G HN 1.800 nan 8.290 nan 0.000 0.671 12 A N 0.912 123.811 122.820 0.132 0.000 5.295 12 A HA -0.227 4.093 4.320 -0.000 0.000 0.313 12 A C 2.263 179.909 177.584 0.105 0.000 1.912 12 A CA 3.362 55.481 52.037 0.136 0.000 0.714 12 A CB -1.536 17.583 19.000 0.198 0.000 1.319 12 A HN 2.598 nan 8.150 nan 0.000 0.375 13 K N 0.083 120.546 120.400 0.106 0.000 2.281 13 K HA -0.095 4.225 4.320 -0.000 0.000 0.203 13 K C 0.319 176.942 176.600 0.038 0.000 1.046 13 K CA 1.742 58.040 56.287 0.018 0.000 0.938 13 K CB -0.361 32.083 32.500 -0.094 0.000 0.737 13 K HN 0.619 nan 8.250 nan 0.000 0.458 14 D N 1.791 122.295 120.400 0.173 0.000 2.428 14 D HA 0.052 4.692 4.640 -0.000 0.000 0.221 14 D C 0.520 176.817 176.300 -0.004 0.000 1.123 14 D CA -0.393 53.682 54.000 0.126 0.000 0.869 14 D CB 1.376 42.352 40.800 0.294 0.000 1.032 14 D HN 0.256 nan 8.370 nan 0.000 0.506 15 S N 2.207 117.788 115.700 -0.199 0.000 2.527 15 S HA 0.288 4.758 4.470 -0.000 0.000 0.222 15 S C 1.372 175.796 174.600 -0.294 0.000 0.985 15 S CA 0.313 58.299 58.200 -0.357 0.000 0.921 15 S CB -0.403 62.232 63.200 -0.943 0.000 0.772 15 S HN 0.765 nan 8.310 nan 0.000 0.529 16 G N 1.573 110.109 108.800 -0.439 0.000 2.553 16 G HA2 0.091 4.050 3.960 -0.000 0.000 0.242 16 G HA3 0.091 4.050 3.960 -0.000 0.000 0.242 16 G C 0.068 174.768 174.900 -0.334 0.000 1.277 16 G CA -0.332 44.294 45.100 -0.791 0.000 0.910 16 G HN 1.438 nan 8.290 nan 0.000 0.576 17 A N -0.985 121.716 122.820 -0.199 0.000 2.407 17 A HA 0.585 4.905 4.320 -0.000 0.000 0.248 17 A C 0.506 178.117 177.584 0.045 0.000 1.082 17 A CA 0.597 52.600 52.037 -0.056 0.000 0.785 17 A CB 0.677 19.666 19.000 -0.019 0.000 1.020 17 A HN 1.825 nan 8.150 nan 0.000 0.489 18 V N 2.489 122.448 119.914 0.074 0.000 2.394 18 V HA 0.499 4.618 4.120 -0.000 0.000 0.282 18 V C 1.248 177.397 176.094 0.092 0.000 1.031 18 V CA -0.153 62.248 62.300 0.169 0.000 0.881 18 V CB 0.989 32.918 31.823 0.176 0.000 0.982 18 V HN 1.184 nan 8.190 nan 0.000 0.451 19 G N 2.650 111.489 108.800 0.065 0.000 2.630 19 G HA2 0.184 4.144 3.960 -0.000 0.000 0.236 19 G HA3 0.184 4.144 3.960 -0.000 0.000 0.236 19 G C 0.981 175.879 174.900 -0.004 0.000 1.248 19 G CA -0.170 44.938 45.100 0.013 0.000 0.844 19 G HN 0.864 nan 8.290 nan 0.000 0.588 20 I N 0.813 121.382 120.570 -0.002 0.000 2.454 20 I HA -0.203 3.967 4.170 -0.000 0.000 0.254 20 I C 2.724 178.824 176.117 -0.028 0.000 1.156 20 I CA 1.822 63.119 61.300 -0.006 0.000 1.433 20 I CB 0.034 38.034 38.000 0.000 0.000 1.082 20 I HN 0.572 nan 8.210 nan 0.000 0.432 21 S N 1.420 117.087 115.700 -0.055 0.000 2.447 21 S HA -0.092 4.378 4.470 -0.000 0.000 0.233 21 S C 1.770 176.321 174.600 -0.082 0.000 1.006 21 S CA 1.077 59.232 58.200 -0.075 0.000 0.957 21 S CB -0.350 62.783 63.200 -0.113 0.000 0.773 21 S HN 0.710 nan 8.310 nan 0.000 0.507 22 R N -1.174 119.279 120.500 -0.078 0.000 3.963 22 R HA -0.187 4.153 4.340 -0.000 0.000 0.394 22 R C 1.224 177.435 176.300 -0.148 0.000 1.131 22 R CA 2.398 58.455 56.100 -0.071 0.000 1.059 22 R CB -3.150 27.125 30.300 -0.042 0.000 1.614 22 R HN 1.251 nan 8.270 nan 0.000 0.546 23 K N -0.312 119.961 120.400 -0.212 0.000 2.373 23 K HA 0.388 4.707 4.320 -0.000 0.000 0.200 23 K C 0.379 176.720 176.600 -0.431 0.000 1.054 23 K CA 0.833 56.947 56.287 -0.288 0.000 1.065 23 K CB 0.134 32.499 32.500 -0.226 0.000 0.886 23 K HN 0.852 nan 8.250 nan 0.000 0.546 24 N N -0.789 117.642 118.700 -0.447 0.000 2.269 24 N HA 0.534 5.274 4.740 -0.000 0.000 0.304 24 N C -1.519 173.882 175.510 -0.181 0.000 1.072 24 N CA -0.699 52.020 53.050 -0.552 0.000 0.802 24 N CB 1.820 39.651 38.487 -1.092 0.000 1.348 24 N HN 0.299 nan 8.380 nan 0.000 0.484 25 Y N 0.194 120.510 120.300 0.026 0.000 2.409 25 Y HA 0.172 4.722 4.550 -0.001 0.000 0.339 25 Y C 1.436 177.500 175.900 0.273 0.000 1.033 25 Y CA -0.747 57.421 58.100 0.112 0.000 1.094 25 Y CB 2.044 40.555 38.460 0.085 0.000 1.210 25 Y HN 0.674 nan 8.280 nan 0.000 0.456 26 E N 2.903 123.315 120.200 0.354 0.000 2.118 26 E HA -0.245 4.104 4.350 -0.000 0.000 0.195 26 E C 1.672 178.462 176.600 0.317 0.000 0.992 26 E CA 1.962 58.548 56.400 0.311 0.000 0.804 26 E CB 0.141 29.932 29.700 0.153 0.000 0.741 26 E HN 0.797 nan 8.360 nan 0.000 0.458 27 K N -0.199 120.346 120.400 0.241 0.000 2.103 27 K HA -0.130 4.189 4.320 -0.000 0.000 0.207 27 K C 1.992 178.705 176.600 0.189 0.000 1.048 27 K CA 1.912 58.315 56.287 0.194 0.000 0.930 27 K CB -0.423 32.166 32.500 0.148 0.000 0.716 27 K HN -0.029 nan 8.250 nan 0.000 0.444 28 T N 0.885 115.614 114.554 0.293 0.000 2.737 28 T HA -0.125 4.224 4.350 -0.000 0.000 0.265 28 T C 1.385 176.205 174.700 0.200 0.000 1.038 28 T CA 1.315 63.584 62.100 0.282 0.000 1.144 28 T CB -0.404 68.718 68.868 0.423 0.000 0.866 28 T HN 0.340 nan 8.240 nan 0.000 0.434 29 F N 3.170 123.151 119.950 0.052 0.000 2.102 29 F HA -0.133 4.394 4.527 -0.001 0.000 0.298 29 F C 2.016 177.742 175.800 -0.123 0.000 1.105 29 F CA 1.142 58.993 58.000 -0.248 0.000 1.239 29 F CB -0.527 38.235 39.000 -0.396 0.000 0.991 29 F HN 0.018 nan 8.300 nan 0.000 0.474 30 N N 0.863 119.514 118.700 -0.082 0.000 2.104 30 N HA -0.201 4.539 4.740 -0.000 0.000 0.190 30 N C 1.898 177.250 175.510 -0.263 0.000 1.024 30 N CA 1.651 54.567 53.050 -0.223 0.000 0.853 30 N CB -0.926 37.485 38.487 -0.128 0.000 1.008 30 N HN 0.372 nan 8.380 nan 0.000 0.424 31 L N 1.041 122.171 121.223 -0.154 0.000 2.027 31 L HA 0.027 4.366 4.340 -0.000 0.000 0.206 31 L C 2.114 178.887 176.870 -0.162 0.000 1.074 31 L CA 1.598 56.361 54.840 -0.129 0.000 0.745 31 L CB -1.037 40.992 42.059 -0.051 0.000 0.898 31 L HN 0.140 nan 8.230 nan 0.000 0.433 32 A N -0.697 122.018 122.820 -0.176 0.000 1.908 32 A HA -0.236 4.083 4.320 -0.000 0.000 0.218 32 A C 2.212 179.644 177.584 -0.254 0.000 1.181 32 A CA 2.258 54.188 52.037 -0.178 0.000 0.627 32 A CB -0.550 18.354 19.000 -0.159 0.000 0.818 32 A HN 0.501 nan 8.150 nan 0.000 0.445 33 M N -0.611 118.737 119.600 -0.421 0.000 2.099 33 M HA -0.058 4.422 4.480 -0.000 0.000 0.262 33 M C 2.567 178.707 176.300 -0.268 0.000 1.067 33 M CA 1.554 56.606 55.300 -0.413 0.000 1.124 33 M CB -1.641 30.579 32.600 -0.634 0.000 1.353 33 M HN 0.477 nan 8.290 nan 0.000 0.410 34 A N 0.472 123.141 122.820 -0.251 0.000 1.908 34 A HA -0.143 4.176 4.320 -0.000 0.000 0.218 34 A C 2.311 179.808 177.584 -0.145 0.000 1.181 34 A CA 1.412 53.333 52.037 -0.192 0.000 0.627 34 A CB -0.985 17.904 19.000 -0.185 0.000 0.818 34 A HN 0.481 nan 8.150 nan 0.000 0.445 35 L N -1.029 120.116 121.223 -0.131 0.000 2.093 35 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 35 L C 2.588 179.405 176.870 -0.088 0.000 1.085 35 L CA 1.676 56.459 54.840 -0.094 0.000 0.755 35 L CB -0.443 41.570 42.059 -0.077 0.000 0.904 35 L HN 0.368 nan 8.230 nan 0.000 0.435 36 K N -0.371 119.966 120.400 -0.105 0.000 2.057 36 K HA -0.104 4.216 4.320 -0.000 0.000 0.206 36 K C 2.051 178.600 176.600 -0.084 0.000 1.050 36 K CA 0.998 57.232 56.287 -0.089 0.000 0.935 36 K CB -0.134 32.306 32.500 -0.101 0.000 0.715 36 K HN 0.073 nan 8.250 nan 0.000 0.439 37 V N 1.685 121.538 119.914 -0.103 0.000 2.407 37 V HA -0.238 3.882 4.120 -0.000 0.000 0.248 37 V C 2.289 178.339 176.094 -0.073 0.000 1.055 37 V CA 1.741 63.987 62.300 -0.090 0.000 1.049 37 V CB -0.372 31.385 31.823 -0.110 0.000 0.662 37 V HN 0.390 nan 8.190 nan 0.000 0.455 38 E N 0.292 120.446 120.200 -0.077 0.000 2.051 38 E HA -0.212 4.137 4.350 -0.000 0.000 0.192 38 E C 2.353 178.924 176.600 -0.049 0.000 0.991 38 E CA 1.692 58.054 56.400 -0.062 0.000 0.799 38 E CB -0.094 29.568 29.700 -0.063 0.000 0.748 38 E HN 0.604 nan 8.360 nan 0.000 0.449 39 S N 0.596 116.266 115.700 -0.049 0.000 2.370 39 S HA -0.171 4.299 4.470 -0.000 0.000 0.226 39 S C 1.972 176.551 174.600 -0.035 0.000 1.033 39 S CA 1.255 59.432 58.200 -0.038 0.000 1.011 39 S CB -0.246 62.932 63.200 -0.037 0.000 0.852 39 S HN 0.297 nan 8.310 nan 0.000 0.457 40 I N 1.192 121.738 120.570 -0.040 0.000 2.202 40 I HA -0.139 4.031 4.170 -0.000 0.000 0.242 40 I C 1.974 178.071 176.117 -0.034 0.000 1.091 40 I CA 1.119 62.397 61.300 -0.036 0.000 1.368 40 I CB -0.355 37.621 38.000 -0.040 0.000 1.058 40 I HN 0.214 nan 8.210 nan 0.000 0.410 41 L N 0.941 122.142 121.223 -0.037 0.000 2.291 41 L HA -0.169 4.170 4.340 -0.000 0.000 0.214 41 L C 3.045 179.897 176.870 -0.029 0.000 1.120 41 L CA 1.123 55.944 54.840 -0.033 0.000 0.799 41 L CB -0.906 41.133 42.059 -0.034 0.000 0.925 41 L HN 0.242 nan 8.230 nan 0.000 0.446 42 K N 0.249 120.631 120.400 -0.030 0.000 2.209 42 K HA -0.183 4.137 4.320 -0.000 0.000 0.204 42 K C 1.793 178.379 176.600 -0.022 0.000 1.048 42 K CA 1.338 57.609 56.287 -0.026 0.000 0.940 42 K CB -0.765 31.720 32.500 -0.026 0.000 0.729 42 K HN 0.535 nan 8.250 nan 0.000 0.451 43 Q N 0.210 119.996 119.800 -0.023 0.000 2.436 43 Q HA -0.025 4.315 4.340 -0.000 0.000 0.209 43 Q C 0.346 176.333 176.000 -0.020 0.000 0.965 43 Q CA 0.112 55.903 55.803 -0.020 0.000 0.910 43 Q CB 0.020 28.746 28.738 -0.020 0.000 0.980 43 Q HN 0.436 nan 8.270 nan 0.000 0.491 44 N N 1.705 120.392 118.700 -0.023 0.000 2.462 44 N HA 0.067 4.806 4.740 -0.000 0.000 0.242 44 N C -1.846 173.651 175.510 -0.021 0.000 1.010 44 N CA -1.877 51.160 53.050 -0.023 0.000 0.939 44 N CB 1.290 39.762 38.487 -0.026 0.000 1.127 44 N HN -0.054 nan 8.380 nan 0.000 0.509 45 P HA -0.058 nan 4.420 nan 0.000 0.230 45 P C 0.269 177.557 177.300 -0.019 0.000 1.158 45 P CA 0.913 64.002 63.100 -0.018 0.000 0.769 45 P CB 0.475 32.166 31.700 -0.016 0.000 0.807 46 K N -0.729 119.658 120.400 -0.021 0.000 2.444 46 K HA 0.173 4.493 4.320 -0.000 0.000 0.193 46 K C 0.831 177.417 176.600 -0.024 0.000 1.024 46 K CA 0.204 56.477 56.287 -0.023 0.000 1.077 46 K CB 0.074 32.558 32.500 -0.027 0.000 0.833 46 K HN 0.245 nan 8.250 nan 0.000 0.517 47 L N 0.516 121.726 121.223 -0.023 0.000 2.333 47 L HA 0.360 4.700 4.340 -0.000 0.000 0.269 47 L C -0.519 176.339 176.870 -0.019 0.000 1.010 47 L CA -0.796 54.031 54.840 -0.022 0.000 0.818 47 L CB 1.976 44.021 42.059 -0.024 0.000 1.306 47 L HN -0.028 nan 8.230 nan 0.000 0.430 48 E N 1.847 122.037 120.200 -0.018 0.000 2.207 48 E HA 0.382 4.731 4.350 -0.000 0.000 0.250 48 E C -1.620 174.970 176.600 -0.016 0.000 0.890 48 E CA -0.543 55.848 56.400 -0.015 0.000 0.749 48 E CB 1.641 31.335 29.700 -0.011 0.000 1.193 48 E HN 0.317 nan 8.360 nan 0.000 0.423 49 V N 4.597 124.499 119.914 -0.021 0.000 2.432 49 V HA 0.294 4.414 4.120 -0.000 0.000 0.275 49 V C -0.093 175.985 176.094 -0.026 0.000 1.043 49 V CA -0.554 61.730 62.300 -0.027 0.000 0.925 49 V CB 1.341 33.143 31.823 -0.035 0.000 0.985 49 V HN 0.453 nan 8.190 nan 0.000 0.466 50 V N 6.423 126.321 119.914 -0.026 0.000 2.531 50 V HA 0.467 4.586 4.120 -0.000 0.000 0.301 50 V C -0.537 175.534 176.094 -0.039 0.000 1.034 50 V CA -0.622 61.665 62.300 -0.022 0.000 0.865 50 V CB 1.795 33.616 31.823 -0.002 0.000 0.995 50 V HN 0.582 nan 8.190 nan 0.000 0.424 51 L N 4.184 125.381 121.223 -0.045 0.000 2.295 51 L HA 0.437 4.777 4.340 -0.000 0.000 0.285 51 L C 1.661 178.502 176.870 -0.048 0.000 1.035 51 L CA 0.370 55.170 54.840 -0.066 0.000 0.806 51 L CB 1.841 43.856 42.059 -0.072 0.000 1.214 51 L HN 0.894 nan 8.230 nan 0.000 0.426 52 T N 0.313 114.835 114.554 -0.054 0.000 2.759 52 T HA -0.122 4.227 4.350 -0.000 0.000 0.269 52 T C 0.662 175.336 174.700 -0.043 0.000 1.042 52 T CA 0.907 62.990 62.100 -0.027 0.000 1.140 52 T CB -0.217 68.643 68.868 -0.013 0.000 0.864 52 T HN 0.597 nan 8.240 nan 0.000 0.455 53 R N -0.686 119.776 120.500 -0.063 0.000 2.584 53 R HA 0.644 4.984 4.340 -0.000 0.000 0.276 53 R C -0.924 175.342 176.300 -0.056 0.000 1.046 53 R CA -0.666 55.401 56.100 -0.055 0.000 0.906 53 R CB 1.552 31.814 30.300 -0.064 0.000 1.215 53 R HN -0.050 nan 8.270 nan 0.000 0.449 54 S N 1.030 116.708 115.700 -0.038 0.000 2.603 54 S HA 0.113 4.583 4.470 -0.000 0.000 0.232 54 S C -0.639 173.946 174.600 -0.024 0.000 1.016 54 S CA -0.119 58.059 58.200 -0.037 0.000 0.976 54 S CB 0.043 63.225 63.200 -0.030 0.000 0.921 54 S HN 0.833 nan 8.310 nan 0.000 0.516 55 D N -0.338 120.053 120.400 -0.014 0.000 2.752 55 D HA 0.204 4.844 4.640 -0.000 0.000 0.313 55 D C -1.308 175.000 176.300 0.012 0.000 1.225 55 D CA -0.644 53.357 54.000 0.002 0.000 0.976 55 D CB -0.024 40.781 40.800 0.009 0.000 1.443 55 D HN -0.213 nan 8.370 nan 0.000 0.515 56 D N -0.501 119.918 120.400 0.032 0.000 2.688 56 D HA 0.267 4.906 4.640 -0.000 0.000 0.228 56 D C -0.741 175.595 176.300 0.060 0.000 1.116 56 D CA 0.152 54.183 54.000 0.050 0.000 1.023 56 D CB -0.544 40.297 40.800 0.067 0.000 1.100 56 D HN 0.285 nan 8.370 nan 0.000 0.487 57 T N 0.948 115.533 114.554 0.050 0.000 2.918 57 T HA 0.324 4.674 4.350 -0.000 0.000 0.286 57 T C -0.265 174.493 174.700 0.097 0.000 1.026 57 T CA -0.718 61.427 62.100 0.076 0.000 1.031 57 T CB 1.058 69.956 68.868 0.049 0.000 1.046 57 T HN 0.132 nan 8.240 nan 0.000 0.479 58 F N 2.248 122.198 119.950 0.000 0.000 2.384 58 F HA 0.671 5.199 4.527 0.000 0.000 0.338 58 F C -0.966 174.829 175.800 -0.007 0.000 1.103 58 F CA -0.793 57.206 58.000 -0.002 0.000 1.157 58 F CB 0.377 39.376 39.000 -0.002 0.000 1.167 58 F HN 0.317 nan 8.300 nan 0.000 0.529 59 L N 5.797 126.503 121.223 -0.863 0.000 2.470 59 L HA 0.288 4.628 4.340 -0.000 0.000 0.268 59 L C -0.643 175.767 176.870 -0.768 0.000 0.964 59 L CA -0.962 53.543 54.840 -0.558 0.000 0.839 59 L CB 1.926 43.816 42.059 -0.282 0.000 1.276 59 L HN 0.561 nan 8.230 nan 0.000 0.403 60 E N 2.775 122.722 120.200 -0.421 0.000 2.392 60 E HA 0.117 4.467 4.350 -0.000 0.000 0.259 60 E C 0.959 177.403 176.600 -0.260 0.000 1.108 60 E CA -0.179 56.061 56.400 -0.268 0.000 0.916 60 E CB 1.434 31.105 29.700 -0.048 0.000 0.989 60 E HN 0.539 nan 8.360 nan 0.000 0.432 61 L N 1.649 122.694 121.223 -0.297 0.000 2.042 61 L HA -0.284 4.056 4.340 -0.000 0.000 0.210 61 L C 2.743 179.394 176.870 -0.365 0.000 1.076 61 L CA 2.351 56.962 54.840 -0.382 0.000 0.749 61 L CB -0.866 40.811 42.059 -0.636 0.000 0.893 61 L HN 0.563 nan 8.230 nan 0.000 0.432 62 K N 0.122 120.314 120.400 -0.347 0.000 2.097 62 K HA -0.190 4.130 4.320 -0.000 0.000 0.206 62 K C 2.199 178.781 176.600 -0.031 0.000 1.049 62 K CA 1.919 58.157 56.287 -0.083 0.000 0.933 62 K CB -1.559 30.931 32.500 -0.017 0.000 0.717 62 K HN 0.522 nan 8.250 nan 0.000 0.442 63 Q N 0.922 120.687 119.800 -0.059 0.000 2.119 63 Q HA -0.122 4.218 4.340 -0.000 0.000 0.201 63 Q C 2.423 178.415 176.000 -0.013 0.000 0.972 63 Q CA 1.746 57.531 55.803 -0.030 0.000 0.847 63 Q CB -0.425 28.288 28.738 -0.042 0.000 0.903 63 Q HN 0.822 nan 8.270 nan 0.000 0.433 64 R N -0.376 120.112 120.500 -0.021 0.000 2.081 64 R HA -0.018 4.321 4.340 -0.000 0.000 0.235 64 R C 2.420 178.769 176.300 0.082 0.000 1.131 64 R CA 1.345 57.483 56.100 0.063 0.000 0.960 64 R CB -0.461 29.897 30.300 0.097 0.000 0.856 64 R HN 0.389 nan 8.270 nan 0.000 0.436 65 V N 1.414 121.321 119.914 -0.012 0.000 2.358 65 V HA -0.248 3.872 4.120 -0.000 0.000 0.246 65 V C 2.330 178.397 176.094 -0.046 0.000 1.047 65 V CA 1.720 63.956 62.300 -0.108 0.000 1.035 65 V CB -0.435 31.361 31.823 -0.046 0.000 0.658 65 V HN 0.283 nan 8.190 nan 0.000 0.452 66 K N 0.020 120.418 120.400 -0.003 0.000 2.063 66 K HA -0.185 4.135 4.320 -0.000 0.000 0.208 66 K C 2.011 178.620 176.600 0.015 0.000 1.048 66 K CA 1.700 57.989 56.287 0.005 0.000 0.928 66 K CB -0.239 32.268 32.500 0.011 0.000 0.713 66 K HN 0.322 nan 8.250 nan 0.000 0.442 67 V N 1.055 120.989 119.914 0.033 0.000 2.295 67 V HA -0.278 3.842 4.120 -0.000 0.000 0.246 67 V C 2.418 178.549 176.094 0.062 0.000 1.049 67 V CA 2.055 64.384 62.300 0.048 0.000 1.024 67 V CB -0.822 31.041 31.823 0.066 0.000 0.648 67 V HN 0.525 nan 8.190 nan 0.000 0.447 68 A N -0.390 122.484 122.820 0.090 0.000 1.902 68 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 68 A C 2.203 179.809 177.584 0.037 0.000 1.181 68 A CA 1.764 53.864 52.037 0.105 0.000 0.623 68 A CB -0.426 18.644 19.000 0.116 0.000 0.818 68 A HN 0.540 nan 8.150 nan 0.000 0.443 69 E N 0.036 120.236 120.200 -0.001 0.000 2.047 69 E HA -0.175 4.175 4.350 -0.000 0.000 0.191 69 E C 1.941 178.544 176.600 0.005 0.000 0.987 69 E CA 1.094 57.490 56.400 -0.007 0.000 0.799 69 E CB -0.676 29.012 29.700 -0.020 0.000 0.752 69 E HN 0.758 nan 8.360 nan 0.000 0.449 70 N N 0.948 119.654 118.700 0.010 0.000 2.166 70 N HA -0.133 4.607 4.740 -0.000 0.000 0.186 70 N C 1.629 177.147 175.510 0.013 0.000 1.019 70 N CA 0.765 53.822 53.050 0.011 0.000 0.856 70 N CB 0.038 38.532 38.487 0.012 0.000 0.993 70 N HN 0.143 nan 8.380 nan 0.000 0.426 71 L N 0.821 122.057 121.223 0.020 0.000 2.591 71 L HA 0.144 4.484 4.340 -0.000 0.000 0.228 71 L C 0.166 177.047 176.870 0.019 0.000 1.133 71 L CA 0.088 54.940 54.840 0.020 0.000 0.880 71 L CB -0.150 41.924 42.059 0.026 0.000 1.033 71 L HN 0.067 nan 8.230 nan 0.000 0.450 72 K N 0.462 120.873 120.400 0.018 0.000 3.257 72 K HA -0.182 4.138 4.320 -0.000 0.000 0.270 72 K C 0.421 177.034 176.600 0.021 0.000 0.984 72 K CA 0.275 56.571 56.287 0.015 0.000 0.739 72 K CB -1.456 31.049 32.500 0.008 0.000 1.351 72 K HN 0.378 nan 8.250 nan 0.000 0.463 73 A N 0.918 123.761 122.820 0.038 0.000 2.520 73 A HA 0.091 4.411 4.320 -0.000 0.000 0.235 73 A C 1.020 178.623 177.584 0.033 0.000 1.065 73 A CA 0.330 52.397 52.037 0.049 0.000 0.764 73 A CB 0.198 19.262 19.000 0.106 0.000 1.002 73 A HN 0.515 nan 8.150 nan 0.000 0.502 74 N N -0.966 117.742 118.700 0.013 0.000 2.368 74 N HA 0.165 4.904 4.740 -0.000 0.000 0.176 74 N C 0.116 175.608 175.510 -0.029 0.000 1.021 74 N CA 1.358 54.404 53.050 -0.007 0.000 0.888 74 N CB 0.256 38.727 38.487 -0.026 0.000 0.995 74 N HN 0.726 nan 8.380 nan 0.000 0.437 75 V N -3.438 116.455 119.914 -0.035 0.000 3.147 75 V HA 0.620 4.739 4.120 -0.000 0.000 0.306 75 V C -1.663 174.511 176.094 0.133 0.000 1.209 75 V CA -1.312 60.935 62.300 -0.089 0.000 1.023 75 V CB 2.199 33.742 31.823 -0.466 0.000 1.059 75 V HN -0.047 nan 8.190 nan 0.000 0.435 76 F N 2.149 122.147 119.950 0.080 0.000 2.539 76 F HA 0.868 5.395 4.527 -0.001 0.000 0.318 76 F C -1.170 174.747 175.800 0.196 0.000 1.135 76 F CA -0.579 57.487 58.000 0.109 0.000 0.915 76 F CB 2.123 41.172 39.000 0.082 0.000 1.176 76 F HN 0.527 nan 8.300 nan 0.000 0.440 77 V N 4.789 124.481 119.914 -0.370 0.000 2.525 77 V HA 0.419 4.539 4.120 -0.000 0.000 0.299 77 V C -0.580 175.215 176.094 -0.499 0.000 1.034 77 V CA -0.710 61.443 62.300 -0.244 0.000 0.863 77 V CB 1.552 33.305 31.823 -0.116 0.000 0.999 77 V HN 0.787 nan 8.190 nan 0.000 0.423 78 S N 5.630 121.173 115.700 -0.262 0.000 2.442 78 S HA 0.720 5.190 4.470 -0.000 0.000 0.297 78 S C -0.558 174.029 174.600 -0.022 0.000 1.131 78 S CA -0.478 57.633 58.200 -0.147 0.000 1.092 78 S CB 0.464 63.762 63.200 0.164 0.000 0.998 78 S HN 0.548 nan 8.310 nan 0.000 0.478 79 I N 5.942 126.433 120.570 -0.131 0.000 2.354 79 I HA 0.470 4.639 4.170 -0.000 0.000 0.292 79 I C 0.284 176.309 176.117 -0.154 0.000 0.989 79 I CA -0.543 60.697 61.300 -0.101 0.000 1.188 79 I CB 1.005 38.887 38.000 -0.196 0.000 1.342 79 I HN 0.617 nan 8.210 nan 0.000 0.457 80 H N 3.741 122.849 119.070 0.064 0.000 2.941 80 H HA 0.763 5.319 4.556 -0.000 0.000 0.344 80 H C -0.983 174.479 175.328 0.224 0.000 1.235 80 H CA -0.977 55.146 56.048 0.126 0.000 1.149 80 H CB 2.402 32.170 29.762 0.011 0.000 1.885 80 H HN 0.611 nan 8.280 nan 0.000 0.558 81 A N 1.257 124.246 122.820 0.283 0.000 2.386 81 A HA 0.359 4.679 4.320 -0.000 0.000 0.311 81 A C -0.505 177.058 177.584 -0.035 0.000 1.068 81 A CA -0.703 51.365 52.037 0.052 0.000 0.743 81 A CB 1.384 20.332 19.000 -0.086 0.000 1.258 81 A HN 0.790 nan 8.150 nan 0.000 0.429 82 N N -0.106 118.449 118.700 -0.241 0.000 2.458 82 N HA 0.642 5.382 4.740 -0.000 0.000 0.271 82 N C -0.459 174.857 175.510 -0.323 0.000 1.210 82 N CA -0.054 52.728 53.050 -0.448 0.000 0.978 82 N CB 0.952 38.757 38.487 -1.136 0.000 1.206 82 N HN 0.587 nan 8.380 nan 0.000 0.536 83 S N -0.118 115.477 115.700 -0.175 0.000 2.533 83 S HA 0.478 4.948 4.470 -0.000 0.000 0.271 83 S C -1.707 173.033 174.600 0.233 0.000 1.143 83 S CA -0.614 57.640 58.200 0.089 0.000 0.891 83 S CB 1.307 64.530 63.200 0.039 0.000 1.105 83 S HN 0.489 nan 8.310 nan 0.000 0.468 84 S N 2.006 117.877 115.700 0.284 0.000 2.595 84 S HA 0.655 5.125 4.470 -0.000 0.000 0.281 84 S C 1.113 175.777 174.600 0.106 0.000 1.117 84 S CA 0.039 58.364 58.200 0.209 0.000 0.873 84 S CB 1.157 64.470 63.200 0.187 0.000 1.108 84 S HN 1.080 nan 8.310 nan 0.000 0.477 85 G N 1.145 109.988 108.800 0.073 0.000 2.509 85 G HA2 0.071 4.031 3.960 -0.000 0.000 0.218 85 G HA3 0.071 4.031 3.960 -0.000 0.000 0.218 85 G C 0.527 175.444 174.900 0.029 0.000 1.124 85 G CA 0.689 45.816 45.100 0.045 0.000 0.776 85 G HN 0.751 nan 8.290 nan 0.000 0.547 86 S N -0.355 115.357 115.700 0.020 0.000 2.451 86 S HA 0.396 4.866 4.470 -0.000 0.000 0.301 86 S C 1.507 176.101 174.600 -0.011 0.000 1.116 86 S CA 0.250 58.448 58.200 -0.003 0.000 1.093 86 S CB 1.563 64.751 63.200 -0.021 0.000 1.017 86 S HN 0.306 nan 8.310 nan 0.000 0.482 87 S N 4.088 119.782 115.700 -0.010 0.000 2.555 87 S HA 0.038 4.508 4.470 -0.000 0.000 0.230 87 S C 1.646 176.222 174.600 -0.039 0.000 0.978 87 S CA 0.542 58.736 58.200 -0.010 0.000 0.934 87 S CB -0.333 62.864 63.200 -0.006 0.000 0.766 87 S HN 0.858 nan 8.310 nan 0.000 0.533 88 A N 1.422 124.207 122.820 -0.058 0.000 2.016 88 A HA 0.307 4.627 4.320 -0.000 0.000 0.217 88 A C 1.376 178.874 177.584 -0.144 0.000 1.162 88 A CA 0.281 52.271 52.037 -0.078 0.000 0.662 88 A CB -0.680 18.282 19.000 -0.062 0.000 0.812 88 A HN 0.490 nan 8.150 nan 0.000 0.450 89 S N 1.854 117.425 115.700 -0.215 0.000 2.558 89 S HA 0.290 4.760 4.470 -0.000 0.000 0.293 89 S C 0.058 174.286 174.600 -0.619 0.000 1.292 89 S CA 0.232 58.153 58.200 -0.465 0.000 1.063 89 S CB -0.087 62.751 63.200 -0.604 0.000 0.831 89 S HN 0.816 nan 8.310 nan 0.000 0.499 90 N N 0.285 118.613 118.700 -0.620 0.000 2.859 90 N HA 0.618 5.358 4.740 -0.000 0.000 0.250 90 N C -0.668 174.809 175.510 -0.055 0.000 1.341 90 N CA -0.531 52.355 53.050 -0.273 0.000 0.881 90 N CB 1.331 39.759 38.487 -0.100 0.000 1.516 90 N HN 0.878 nan 8.380 nan 0.000 0.503 91 G N -0.300 108.618 108.800 0.197 0.000 2.357 91 G HA2 0.153 4.112 3.960 -0.000 0.000 0.643 91 G HA3 0.153 4.112 3.960 -0.000 0.000 0.643 91 G C -1.718 173.343 174.900 0.267 0.000 1.358 91 G CA -0.767 44.447 45.100 0.190 0.000 0.986 91 G HN 0.679 nan 8.290 nan 0.000 0.620 92 T N 1.514 116.161 114.554 0.155 0.000 2.794 92 T HA 0.667 5.017 4.350 -0.000 0.000 0.280 92 T C -0.271 174.542 174.700 0.189 0.000 0.987 92 T CA -0.345 61.833 62.100 0.129 0.000 0.993 92 T CB 1.463 70.270 68.868 -0.102 0.000 0.939 92 T HN 0.594 nan 8.240 nan 0.000 0.449 93 E N 1.283 121.633 120.200 0.251 0.000 2.317 93 E HA 0.573 4.923 4.350 -0.000 0.000 0.270 93 E C -1.086 175.649 176.600 0.226 0.000 0.885 93 E CA -1.032 55.457 56.400 0.148 0.000 0.760 93 E CB 2.018 31.736 29.700 0.030 0.000 1.227 93 E HN 0.346 nan 8.360 nan 0.000 0.434 94 T N 1.719 116.287 114.554 0.024 0.000 2.812 94 T HA 0.412 4.762 4.350 -0.000 0.000 0.282 94 T C -1.321 173.306 174.700 -0.121 0.000 0.990 94 T CA -0.555 61.610 62.100 0.109 0.000 0.960 94 T CB 0.292 69.286 68.868 0.210 0.000 0.948 94 T HN 0.268 nan 8.240 nan 0.000 0.438 95 Y N 2.380 122.754 120.300 0.123 0.000 2.446 95 Y HA 0.640 5.190 4.550 -0.000 0.000 0.338 95 Y C -0.180 175.767 175.900 0.078 0.000 1.055 95 Y CA -1.061 57.085 58.100 0.077 0.000 1.101 95 Y CB 1.399 39.932 38.460 0.121 0.000 1.221 95 Y HN 0.735 nan 8.280 nan 0.000 0.460 96 Y N -0.787 119.565 120.300 0.086 0.000 2.609 96 Y HA 0.527 5.077 4.550 -0.000 0.000 0.342 96 Y C -0.033 175.818 175.900 -0.081 0.000 1.058 96 Y CA -1.156 56.960 58.100 0.028 0.000 1.055 96 Y CB 1.645 40.124 38.460 0.032 0.000 1.292 96 Y HN 0.513 nan 8.280 nan 0.000 0.476 97 Q N 0.974 120.666 119.800 -0.180 0.000 2.313 97 Q HA 0.364 4.704 4.340 -0.000 0.000 0.263 97 Q C -0.551 175.525 176.000 0.127 0.000 0.820 97 Q CA 0.371 55.973 55.803 -0.334 0.000 0.974 97 Q CB 0.800 29.344 28.738 -0.323 0.000 1.156 97 Q HN 0.958 nan 8.270 nan 0.000 0.517 98 R N -0.087 120.565 120.500 0.254 0.000 2.664 98 R HA 0.313 4.653 4.340 -0.000 0.000 0.286 98 R C 0.917 177.401 176.300 0.307 0.000 0.967 98 R CA 0.149 56.399 56.100 0.249 0.000 0.933 98 R CB 1.494 31.876 30.300 0.136 0.000 1.146 98 R HN -0.052 nan 8.270 nan 0.000 0.468 99 S N 1.777 117.603 115.700 0.210 0.000 2.374 99 S HA -0.222 4.248 4.470 -0.000 0.000 0.227 99 S C 1.802 176.451 174.600 0.082 0.000 1.037 99 S CA 1.986 60.260 58.200 0.124 0.000 1.024 99 S CB -0.126 63.124 63.200 0.084 0.000 0.861 99 S HN 0.735 nan 8.310 nan 0.000 0.456 100 A N -0.036 122.842 122.820 0.097 0.000 2.225 100 A HA 0.074 4.394 4.320 -0.000 0.000 0.215 100 A C 2.128 179.781 177.584 0.115 0.000 1.164 100 A CA 1.576 53.670 52.037 0.094 0.000 0.710 100 A CB -0.491 18.560 19.000 0.086 0.000 0.780 100 A HN 0.548 nan 8.150 nan 0.000 0.473 101 S N -0.895 114.884 115.700 0.131 0.000 2.524 101 S HA 0.053 4.523 4.470 -0.000 0.000 0.215 101 S C 1.580 176.218 174.600 0.065 0.000 0.986 101 S CA 0.161 58.454 58.200 0.156 0.000 0.911 101 S CB 0.136 63.473 63.200 0.228 0.000 0.805 101 S HN 0.636 nan 8.310 nan 0.000 0.501 102 K N 2.212 122.574 120.400 -0.063 0.000 2.057 102 K HA -0.026 4.294 4.320 -0.000 0.000 0.207 102 K C 2.367 178.907 176.600 -0.101 0.000 1.049 102 K CA 1.322 57.456 56.287 -0.255 0.000 0.931 102 K CB -0.325 31.949 32.500 -0.376 0.000 0.714 102 K HN 0.327 nan 8.250 nan 0.000 0.440 103 A N 1.542 124.373 122.820 0.018 0.000 1.883 103 A HA -0.198 4.121 4.320 -0.000 0.000 0.217 103 A C 2.018 179.670 177.584 0.113 0.000 1.186 103 A CA 1.345 53.457 52.037 0.125 0.000 0.624 103 A CB -0.695 18.467 19.000 0.271 0.000 0.822 103 A HN 0.349 nan 8.150 nan 0.000 0.444 104 F N 1.146 120.893 119.950 -0.337 0.000 2.134 104 F HA -0.027 4.500 4.527 -0.000 0.000 0.299 104 F C 2.505 178.158 175.800 -0.245 0.000 1.097 104 F CA 0.795 58.352 58.000 -0.739 0.000 1.264 104 F CB -0.893 37.528 39.000 -0.965 0.000 1.001 104 F HN 0.253 nan 8.300 nan 0.000 0.479 105 A N 0.705 123.385 122.820 -0.233 0.000 1.908 105 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 105 A C 2.171 179.701 177.584 -0.091 0.000 1.181 105 A CA 1.879 53.780 52.037 -0.227 0.000 0.627 105 A CB -0.946 17.997 19.000 -0.095 0.000 0.818 105 A HN 0.508 nan 8.150 nan 0.000 0.445 106 N N 0.169 118.845 118.700 -0.040 0.000 2.084 106 N HA -0.128 4.612 4.740 -0.000 0.000 0.190 106 N C 1.795 177.366 175.510 0.101 0.000 1.030 106 N CA 1.750 54.818 53.050 0.031 0.000 0.849 106 N CB -0.621 37.883 38.487 0.028 0.000 1.012 106 N HN 0.280 nan 8.380 nan 0.000 0.423 107 V N 1.689 121.696 119.914 0.155 0.000 2.295 107 V HA -0.214 3.905 4.120 -0.000 0.000 0.246 107 V C 2.451 178.718 176.094 0.289 0.000 1.049 107 V CA 1.501 63.970 62.300 0.281 0.000 1.024 107 V CB -0.491 31.604 31.823 0.454 0.000 0.648 107 V HN 0.215 nan 8.190 nan 0.000 0.447 108 M N 0.296 119.965 119.600 0.115 0.000 2.073 108 M HA -0.240 4.240 4.480 -0.000 0.000 0.258 108 M C 2.095 178.525 176.300 0.217 0.000 1.070 108 M CA 2.278 57.614 55.300 0.061 0.000 1.103 108 M CB -1.027 31.347 32.600 -0.377 0.000 1.321 108 M HN 0.476 nan 8.290 nan 0.000 0.405 109 H N -0.065 119.058 119.070 0.088 0.000 2.387 109 H HA -0.134 4.422 4.556 -0.000 0.000 0.299 109 H C 2.013 177.367 175.328 0.043 0.000 1.099 109 H CA 2.362 58.490 56.048 0.133 0.000 1.315 109 H CB -0.169 29.625 29.762 0.053 0.000 1.380 109 H HN 0.513 nan 8.280 nan 0.000 0.513 110 K N -0.740 119.668 120.400 0.013 0.000 2.113 110 K HA -0.216 4.104 4.320 -0.000 0.000 0.208 110 K C 1.154 177.494 176.600 -0.433 0.000 1.047 110 K CA 1.964 58.099 56.287 -0.253 0.000 0.928 110 K CB -0.098 32.183 32.500 -0.365 0.000 0.716 110 K HN 0.411 nan 8.250 nan 0.000 0.446 111 Y N -1.592 118.729 120.300 0.036 0.000 2.522 111 Y HA 0.049 4.599 4.550 -0.000 0.000 0.277 111 Y C 1.820 177.746 175.900 0.043 0.000 1.104 111 Y CA 0.154 58.274 58.100 0.033 0.000 1.260 111 Y CB -0.155 38.343 38.460 0.063 0.000 1.151 111 Y HN 0.060 nan 8.280 nan 0.000 0.539 112 F N 0.782 120.747 119.950 0.025 0.000 2.098 112 F HA -0.089 4.438 4.527 -0.000 0.000 0.294 112 F C 2.355 178.078 175.800 -0.129 0.000 1.107 112 F CA 1.333 59.307 58.000 -0.043 0.000 1.234 112 F CB -0.332 38.651 39.000 -0.029 0.000 1.002 112 F HN -0.028 nan 8.300 nan 0.000 0.472 113 A N 1.111 123.533 122.820 -0.664 0.000 1.873 113 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 113 A C -0.241 177.077 177.584 -0.443 0.000 1.193 113 A CA 2.095 53.647 52.037 -0.809 0.000 0.629 113 A CB -2.241 16.139 19.000 -1.034 0.000 0.826 113 A HN 0.398 nan 8.150 nan 0.000 0.447 114 P HA -0.072 nan 4.420 nan 0.000 0.220 114 P C 1.581 178.804 177.300 -0.128 0.000 1.148 114 P CA 1.663 64.662 63.100 -0.169 0.000 0.803 114 P CB -0.085 31.537 31.700 -0.129 0.000 0.782 115 A N -0.336 122.401 122.820 -0.138 0.000 1.969 115 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 115 A C 2.244 179.733 177.584 -0.158 0.000 1.169 115 A CA 2.300 54.270 52.037 -0.111 0.000 0.635 115 A CB -1.890 17.071 19.000 -0.064 0.000 0.810 115 A HN 0.341 nan 8.150 nan 0.000 0.445 116 T N -3.990 110.447 114.554 -0.196 0.000 2.904 116 T HA 0.274 4.624 4.350 -0.000 0.000 0.267 116 T C 1.681 176.469 174.700 0.148 0.000 1.059 116 T CA 1.363 63.443 62.100 -0.033 0.000 1.137 116 T CB -0.584 68.281 68.868 -0.006 0.000 0.879 116 T HN 1.704 nan 8.240 nan 0.000 0.467 117 G N 1.296 110.104 108.800 0.013 0.000 2.175 117 G HA2 -0.229 3.730 3.960 -0.000 0.000 0.265 117 G HA3 -0.229 3.730 3.960 -0.000 0.000 0.265 117 G C 0.045 174.972 174.900 0.045 0.000 0.979 117 G CA 0.643 45.763 45.100 0.034 0.000 0.663 117 G HN 0.675 nan 8.290 nan 0.000 0.533 118 L N -0.031 121.222 121.223 0.049 0.000 2.448 118 L HA 0.505 4.845 4.340 -0.000 0.000 0.258 118 L C 1.198 178.074 176.870 0.011 0.000 1.104 118 L CA -0.831 54.034 54.840 0.042 0.000 0.800 118 L CB 0.387 42.492 42.059 0.076 0.000 1.241 118 L HN 0.043 nan 8.230 nan 0.000 0.472 119 T N 0.406 114.972 114.554 0.019 0.000 2.871 119 T HA -0.048 4.302 4.350 -0.000 0.000 0.296 119 T C -0.098 174.617 174.700 0.025 0.000 0.998 119 T CA -0.001 62.107 62.100 0.014 0.000 1.162 119 T CB -0.075 68.800 68.868 0.011 0.000 0.947 119 T HN 0.405 nan 8.240 nan 0.000 0.536 120 D N 2.725 123.135 120.400 0.016 0.000 2.359 120 D HA 0.050 4.690 4.640 -0.000 0.000 0.250 120 D C 0.937 177.285 176.300 0.080 0.000 1.264 120 D CA -0.251 53.777 54.000 0.046 0.000 0.911 120 D CB 0.410 41.232 40.800 0.038 0.000 1.056 120 D HN 0.407 nan 8.370 nan 0.000 0.499 121 R N 2.468 123.028 120.500 0.101 0.000 2.320 121 R HA 0.300 4.639 4.340 -0.000 0.000 0.211 121 R C 1.364 177.676 176.300 0.019 0.000 0.931 121 R CA 0.212 56.355 56.100 0.071 0.000 1.071 121 R CB 0.116 30.479 30.300 0.104 0.000 1.025 121 R HN 0.630 nan 8.270 nan 0.000 0.495 122 G N 1.640 110.462 108.800 0.038 0.000 2.698 122 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.233 122 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.233 122 G C -0.334 174.268 174.900 -0.496 0.000 1.352 122 G CA -0.737 44.242 45.100 -0.201 0.000 0.879 122 G HN 0.161 nan 8.290 nan 0.000 0.567 123 I N 1.199 121.484 120.570 -0.475 0.000 2.336 123 I HA 0.552 4.722 4.170 -0.000 0.000 0.292 123 I C 0.810 176.848 176.117 -0.130 0.000 0.991 123 I CA -0.440 60.657 61.300 -0.338 0.000 1.227 123 I CB 1.370 39.216 38.000 -0.257 0.000 1.366 123 I HN 0.511 nan 8.210 nan 0.000 0.466 124 R N 4.342 124.742 120.500 -0.167 0.000 2.837 124 R HA 0.405 4.745 4.340 -0.000 0.000 0.271 124 R C -1.282 174.998 176.300 -0.033 0.000 0.993 124 R CA -1.047 55.006 56.100 -0.078 0.000 0.931 124 R CB 2.034 32.184 30.300 -0.250 0.000 1.206 124 R HN 0.448 nan 8.270 nan 0.000 0.474 125 Y N 0.205 120.401 120.300 -0.172 0.000 2.319 125 Y HA 0.478 5.028 4.550 -0.000 0.000 0.328 125 Y C -0.115 175.639 175.900 -0.244 0.000 1.133 125 Y CA 0.198 57.977 58.100 -0.535 0.000 1.265 125 Y CB 1.330 39.548 38.460 -0.402 0.000 1.218 125 Y HN 0.706 nan 8.280 nan 0.000 0.508 126 G N 4.723 112.797 108.800 -1.210 0.000 2.739 126 G HA2 0.120 4.079 3.960 -0.000 0.000 0.291 126 G HA3 0.120 4.079 3.960 -0.000 0.000 0.291 126 G C -1.580 172.243 174.900 -1.795 0.000 1.478 126 G CA -1.082 43.137 45.100 -1.469 0.000 1.062 126 G HN 0.681 nan 8.290 nan 0.000 0.532 127 N N 2.114 119.968 118.700 -1.410 0.000 3.050 127 N HA 0.264 5.004 4.740 -0.000 0.000 0.289 127 N C -0.856 174.328 175.510 -0.544 0.000 1.209 127 N CA -0.335 52.249 53.050 -0.777 0.000 1.154 127 N CB -0.485 37.829 38.487 -0.289 0.000 1.444 127 N HN 0.319 nan 8.380 nan 0.000 0.529 128 F N 0.320 120.110 119.950 -0.267 0.000 2.436 128 F HA 0.228 4.755 4.527 -0.000 0.000 0.340 128 F C 1.799 177.547 175.800 -0.087 0.000 1.113 128 F CA -1.156 56.738 58.000 -0.178 0.000 1.022 128 F CB 1.182 40.037 39.000 -0.242 0.000 1.128 128 F HN 0.381 nan 8.300 nan 0.000 0.466 129 H N 2.154 121.266 119.070 0.069 0.000 2.267 129 H HA -0.240 4.316 4.556 -0.000 0.000 0.291 129 H C 2.034 177.341 175.328 -0.036 0.000 1.094 129 H CA 3.043 59.091 56.048 0.001 0.000 1.227 129 H CB 0.093 29.853 29.762 -0.003 0.000 1.351 129 H HN 0.482 nan 8.280 nan 0.000 0.483 130 V N 0.221 120.272 119.914 0.229 0.000 2.568 130 V HA -0.196 3.923 4.120 -0.000 0.000 0.253 130 V C 2.093 178.127 176.094 -0.099 0.000 1.072 130 V CA 1.896 64.237 62.300 0.068 0.000 1.084 130 V CB -0.975 30.977 31.823 0.216 0.000 0.676 130 V HN 0.677 nan 8.190 nan 0.000 0.469 131 I N -2.551 118.038 120.570 0.032 0.000 3.968 131 I HA 0.287 4.457 4.170 -0.000 0.000 0.328 131 I C 2.426 178.513 176.117 -0.051 0.000 1.290 131 I CA 0.637 61.949 61.300 0.020 0.000 1.163 131 I CB -0.287 37.784 38.000 0.118 0.000 1.024 131 I HN 0.162 nan 8.210 nan 0.000 0.413 132 R N 1.513 121.955 120.500 -0.096 0.000 2.087 132 R HA 0.047 4.386 4.340 -0.000 0.000 0.216 132 R C 1.737 177.949 176.300 -0.147 0.000 1.114 132 R CA 0.756 56.782 56.100 -0.123 0.000 1.002 132 R CB 0.178 30.385 30.300 -0.154 0.000 0.903 132 R HN 0.212 nan 8.270 nan 0.000 0.445 133 E N 0.916 120.982 120.200 -0.223 0.000 2.435 133 E HA -0.014 4.336 4.350 -0.000 0.000 0.195 133 E C 0.305 176.807 176.600 -0.162 0.000 1.029 133 E CA 0.643 56.909 56.400 -0.223 0.000 0.865 133 E CB 0.136 29.626 29.700 -0.350 0.000 0.833 133 E HN 0.420 nan 8.360 nan 0.000 0.510 134 T N -0.222 114.218 114.554 -0.189 0.000 2.860 134 T HA 0.205 4.554 4.350 -0.000 0.000 0.299 134 T C 1.252 175.896 174.700 -0.094 0.000 1.045 134 T CA 0.086 62.068 62.100 -0.195 0.000 1.071 134 T CB 1.340 70.010 68.868 -0.329 0.000 0.985 134 T HN 0.060 nan 8.240 nan 0.000 0.537 135 T N -2.061 112.456 114.554 -0.061 0.000 3.010 135 T HA 0.244 4.593 4.350 -0.000 0.000 0.257 135 T C 0.880 175.585 174.700 0.009 0.000 1.020 135 T CA -0.627 61.461 62.100 -0.020 0.000 0.938 135 T CB -0.067 68.791 68.868 -0.017 0.000 1.049 135 T HN 0.695 nan 8.240 nan 0.000 0.522 136 M N 0.330 119.939 119.600 0.015 0.000 2.706 136 M HA 0.668 5.147 4.480 -0.000 0.000 0.304 136 M C -3.255 173.093 176.300 0.080 0.000 1.217 136 M CA -2.702 52.625 55.300 0.045 0.000 0.922 136 M CB 0.163 32.790 32.600 0.045 0.000 1.637 136 M HN -0.341 nan 8.290 nan 0.000 0.492 137 P HA 0.269 nan 4.420 nan 0.000 0.261 137 P C -1.295 176.169 177.300 0.273 0.000 1.183 137 P CA 0.487 63.672 63.100 0.142 0.000 0.761 137 P CB 0.161 31.861 31.700 -0.001 0.000 0.785 138 A N 3.283 126.305 122.820 0.336 0.000 2.427 138 A HA 0.668 4.988 4.320 -0.000 0.000 0.298 138 A C -0.597 177.190 177.584 0.337 0.000 1.036 138 A CA -0.556 51.730 52.037 0.415 0.000 0.701 138 A CB 1.376 20.546 19.000 0.284 0.000 1.250 138 A HN 0.377 nan 8.150 nan 0.000 0.412 139 V N 0.219 120.311 119.914 0.296 0.000 3.040 139 V HA 0.888 5.008 4.120 -0.000 0.000 0.312 139 V C -0.813 175.375 176.094 0.158 0.000 1.115 139 V CA -0.918 61.464 62.300 0.136 0.000 0.998 139 V CB 1.720 33.459 31.823 -0.141 0.000 1.042 139 V HN 1.110 nan 8.190 nan 0.000 0.433 140 L N 3.168 124.506 121.223 0.192 0.000 2.356 140 L HA 0.685 5.025 4.340 -0.000 0.000 0.277 140 L C -1.205 175.788 176.870 0.206 0.000 0.996 140 L CA -0.591 54.360 54.840 0.184 0.000 0.822 140 L CB 1.473 43.635 42.059 0.172 0.000 1.256 140 L HN 0.749 nan 8.230 nan 0.000 0.413 141 L N 4.755 126.042 121.223 0.107 0.000 2.296 141 L HA 0.506 4.846 4.340 -0.000 0.000 0.286 141 L C -0.359 176.666 176.870 0.259 0.000 1.023 141 L CA -0.645 54.263 54.840 0.113 0.000 0.812 141 L CB 1.449 43.311 42.059 -0.329 0.000 1.223 141 L HN 0.518 nan 8.230 nan 0.000 0.421 142 E N 3.136 123.554 120.200 0.364 0.000 2.070 142 E HA 0.136 4.486 4.350 -0.000 0.000 0.261 142 E C 0.858 177.665 176.600 0.346 0.000 0.926 142 E CA -0.233 56.337 56.400 0.284 0.000 0.760 142 E CB 1.833 31.675 29.700 0.236 0.000 1.133 142 E HN 0.418 nan 8.360 nan 0.000 0.420 143 V N 1.762 121.925 119.914 0.416 0.000 2.287 143 V HA -0.108 4.012 4.120 -0.000 0.000 0.248 143 V C 1.207 177.464 176.094 0.272 0.000 1.053 143 V CA 1.963 64.565 62.300 0.504 0.000 1.027 143 V CB -0.373 31.847 31.823 0.661 0.000 0.646 143 V HN 0.668 nan 8.190 nan 0.000 0.447 144 G N -3.103 105.749 108.800 0.087 0.000 2.550 144 G HA2 0.504 4.464 3.960 -0.000 0.000 0.293 144 G HA3 0.504 4.464 3.960 -0.000 0.000 0.293 144 G C -2.106 172.745 174.900 -0.082 0.000 1.402 144 G CA -0.782 44.350 45.100 0.055 0.000 0.784 144 G HN -0.034 nan 8.290 nan 0.000 0.482 145 Y N 0.643 120.925 120.300 -0.029 0.000 2.341 145 Y HA 0.383 4.933 4.550 -0.000 0.000 0.340 145 Y C 1.518 177.392 175.900 -0.043 0.000 0.997 145 Y CA -0.475 57.614 58.100 -0.018 0.000 1.149 145 Y CB 1.743 40.205 38.460 0.002 0.000 1.171 145 Y HN 0.261 nan 8.280 nan 0.000 0.494 146 L N 1.726 122.978 121.223 0.049 0.000 2.554 146 L HA -0.064 4.275 4.340 -0.000 0.000 0.226 146 L C 1.705 178.618 176.870 0.070 0.000 1.137 146 L CA 0.631 55.499 54.840 0.047 0.000 0.863 146 L CB -0.173 41.918 42.059 0.054 0.000 0.985 146 L HN 0.653 nan 8.230 nan 0.000 0.451 147 S N -1.810 113.962 115.700 0.121 0.000 2.558 147 S HA -0.017 4.453 4.470 -0.000 0.000 0.217 147 S C 0.824 175.464 174.600 0.066 0.000 0.975 147 S CA -0.276 57.984 58.200 0.099 0.000 0.912 147 S CB -0.299 62.985 63.200 0.140 0.000 0.776 147 S HN 0.405 nan 8.310 nan 0.000 0.526 148 N N 0.948 119.690 118.700 0.069 0.000 2.408 148 N HA 0.449 5.189 4.740 -0.000 0.000 0.280 148 N C 1.021 176.534 175.510 0.005 0.000 1.002 148 N CA 0.344 53.408 53.050 0.023 0.000 0.907 148 N CB 1.736 40.233 38.487 0.016 0.000 1.161 148 N HN 0.108 nan 8.380 nan 0.000 0.488 149 A N 5.190 128.005 122.820 -0.008 0.000 1.873 149 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 149 A C 2.028 179.597 177.584 -0.025 0.000 1.193 149 A CA 1.566 53.592 52.037 -0.018 0.000 0.629 149 A CB -0.345 18.643 19.000 -0.020 0.000 0.826 149 A HN 0.831 nan 8.150 nan 0.000 0.447 150 K N -1.059 119.325 120.400 -0.028 0.000 2.057 150 K HA -0.156 4.164 4.320 -0.000 0.000 0.206 150 K C 2.196 178.760 176.600 -0.059 0.000 1.050 150 K CA 1.578 57.843 56.287 -0.038 0.000 0.935 150 K CB -0.134 32.346 32.500 -0.034 0.000 0.715 150 K HN 0.661 nan 8.250 nan 0.000 0.439 151 E N 0.951 121.118 120.200 -0.056 0.000 2.106 151 E HA -0.220 4.129 4.350 -0.000 0.000 0.192 151 E C 1.973 178.505 176.600 -0.114 0.000 0.984 151 E CA 1.102 57.447 56.400 -0.092 0.000 0.806 151 E CB 0.155 29.838 29.700 -0.029 0.000 0.750 151 E HN 0.248 nan 8.360 nan 0.000 0.458 152 E N -0.056 120.119 120.200 -0.042 0.000 2.051 152 E HA -0.247 4.103 4.350 -0.000 0.000 0.192 152 E C 1.954 178.587 176.600 0.055 0.000 0.991 152 E CA 1.098 57.505 56.400 0.012 0.000 0.799 152 E CB -0.165 29.542 29.700 0.012 0.000 0.748 152 E HN 0.312 nan 8.360 nan 0.000 0.449 153 A N 0.383 123.201 122.820 -0.004 0.000 1.908 153 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 153 A C 2.408 179.985 177.584 -0.012 0.000 1.181 153 A CA 2.161 54.205 52.037 0.012 0.000 0.627 153 A CB -1.040 17.950 19.000 -0.017 0.000 0.818 153 A HN 0.364 nan 8.150 nan 0.000 0.445 154 T N 0.063 114.531 114.554 -0.143 0.000 2.708 154 T HA -0.111 4.238 4.350 -0.000 0.000 0.266 154 T C 1.718 176.064 174.700 -0.590 0.000 1.037 154 T CA 1.555 63.451 62.100 -0.340 0.000 1.146 154 T CB -0.330 68.256 68.868 -0.470 0.000 0.865 154 T HN 0.223 nan 8.240 nan 0.000 0.435 155 L N -0.083 120.808 121.223 -0.553 0.000 2.191 155 L HA 0.073 4.413 4.340 -0.000 0.000 0.212 155 L C 1.336 178.167 176.870 -0.066 0.000 1.103 155 L CA 1.466 56.020 54.840 -0.477 0.000 0.769 155 L CB -0.573 41.073 42.059 -0.687 0.000 0.908 155 L HN 0.240 nan 8.230 nan 0.000 0.438 156 F N -1.268 118.700 119.950 0.029 0.000 2.645 156 F HA 0.135 4.662 4.527 -0.000 0.000 0.300 156 F C 0.988 176.864 175.800 0.127 0.000 1.115 156 F CA -0.564 57.522 58.000 0.143 0.000 1.355 156 F CB -0.130 38.914 39.000 0.073 0.000 1.026 156 F HN -0.028 nan 8.300 nan 0.000 0.536 157 D N 0.784 121.318 120.400 0.222 0.000 2.277 157 D HA -0.004 4.635 4.640 -0.000 0.000 0.249 157 D C 1.094 177.532 176.300 0.230 0.000 1.134 157 D CA 0.109 54.226 54.000 0.195 0.000 0.863 157 D CB 1.187 42.077 40.800 0.150 0.000 1.143 157 D HN 0.054 nan 8.370 nan 0.000 0.458 158 E N 2.923 123.222 120.200 0.165 0.000 2.070 158 E HA -0.181 4.169 4.350 -0.000 0.000 0.197 158 E C 1.105 177.777 176.600 0.120 0.000 1.004 158 E CA 1.205 57.681 56.400 0.127 0.000 0.805 158 E CB 0.168 29.921 29.700 0.088 0.000 0.744 158 E HN 0.619 nan 8.360 nan 0.000 0.451 159 D N -0.204 120.271 120.400 0.126 0.000 2.117 159 D HA -0.149 4.490 4.640 -0.000 0.000 0.197 159 D C 1.861 178.236 176.300 0.126 0.000 0.987 159 D CA 0.551 54.613 54.000 0.103 0.000 0.829 159 D CB -0.507 40.350 40.800 0.095 0.000 0.961 159 D HN 0.160 nan 8.370 nan 0.000 0.460 160 F N 1.992 121.973 119.950 0.052 0.000 2.069 160 F HA -0.225 4.302 4.527 -0.000 0.000 0.298 160 F C 2.406 178.250 175.800 0.073 0.000 1.113 160 F CA 1.646 59.684 58.000 0.063 0.000 1.214 160 F CB -0.270 38.777 39.000 0.077 0.000 0.978 160 F HN -0.112 nan 8.300 nan 0.000 0.474 161 Q N 0.127 120.013 119.800 0.143 0.000 2.061 161 Q HA -0.233 4.106 4.340 -0.000 0.000 0.204 161 Q C 1.980 177.917 176.000 -0.105 0.000 0.984 161 Q CA 1.670 57.471 55.803 -0.003 0.000 0.846 161 Q CB -0.511 28.267 28.738 0.067 0.000 0.902 161 Q HN 0.487 nan 8.270 nan 0.000 0.421 162 N N 0.648 119.318 118.700 -0.049 0.000 2.120 162 N HA -0.163 4.577 4.740 -0.000 0.000 0.188 162 N C 1.677 177.141 175.510 -0.078 0.000 1.024 162 N CA 0.979 53.997 53.050 -0.053 0.000 0.852 162 N CB -0.293 38.184 38.487 -0.018 0.000 1.003 162 N HN 0.234 nan 8.380 nan 0.000 0.424 163 R N 1.038 121.477 120.500 -0.102 0.000 2.066 163 R HA -0.037 4.303 4.340 -0.000 0.000 0.232 163 R C 1.879 178.093 176.300 -0.144 0.000 1.131 163 R CA 1.033 57.069 56.100 -0.108 0.000 0.955 163 R CB -0.149 30.086 30.300 -0.109 0.000 0.851 163 R HN -0.015 nan 8.270 nan 0.000 0.432 164 V N 1.150 120.903 119.914 -0.270 0.000 2.427 164 V HA -0.168 3.952 4.120 -0.000 0.000 0.248 164 V C 2.520 178.577 176.094 -0.062 0.000 1.051 164 V CA 1.735 63.913 62.300 -0.204 0.000 1.048 164 V CB -0.633 30.951 31.823 -0.398 0.000 0.666 164 V HN 0.506 nan 8.190 nan 0.000 0.456 165 A N -0.314 122.444 122.820 -0.103 0.000 1.933 165 A HA -0.302 4.018 4.320 -0.000 0.000 0.218 165 A C 2.179 179.733 177.584 -0.049 0.000 1.175 165 A CA 2.195 54.182 52.037 -0.083 0.000 0.628 165 A CB -0.499 18.442 19.000 -0.099 0.000 0.814 165 A HN 0.536 nan 8.150 nan 0.000 0.444 166 Q N -0.119 119.657 119.800 -0.041 0.000 2.119 166 Q HA 0.004 4.344 4.340 -0.000 0.000 0.201 166 Q C 1.924 177.928 176.000 0.007 0.000 0.972 166 Q CA 1.997 57.786 55.803 -0.023 0.000 0.847 166 Q CB -0.937 27.788 28.738 -0.021 0.000 0.903 166 Q HN 0.482 nan 8.270 nan 0.000 0.433 167 G N 0.485 109.307 108.800 0.037 0.000 2.418 167 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.217 167 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.217 167 G C 1.439 176.424 174.900 0.142 0.000 1.158 167 G CA 0.920 46.091 45.100 0.118 0.000 0.771 167 G HN 0.417 nan 8.290 nan 0.000 0.545 168 I N 1.336 121.961 120.570 0.092 0.000 2.226 168 I HA -0.159 4.010 4.170 -0.000 0.000 0.245 168 I C 3.294 179.414 176.117 0.004 0.000 1.100 168 I CA 0.906 62.208 61.300 0.003 0.000 1.374 168 I CB -0.230 37.703 38.000 -0.112 0.000 1.057 168 I HN 0.246 nan 8.210 nan 0.000 0.413 169 A N 0.645 123.458 122.820 -0.011 0.000 1.902 169 A HA -0.246 4.073 4.320 -0.000 0.000 0.217 169 A C 1.941 179.509 177.584 -0.027 0.000 1.181 169 A CA 2.124 54.149 52.037 -0.020 0.000 0.623 169 A CB -0.599 18.381 19.000 -0.034 0.000 0.818 169 A HN 0.336 nan 8.150 nan 0.000 0.443 170 D N -0.286 120.082 120.400 -0.054 0.000 2.117 170 D HA -0.081 4.559 4.640 -0.000 0.000 0.197 170 D C 2.096 178.268 176.300 -0.214 0.000 0.987 170 D CA 1.452 55.338 54.000 -0.189 0.000 0.829 170 D CB -0.801 39.843 40.800 -0.260 0.000 0.961 170 D HN 0.428 nan 8.370 nan 0.000 0.460 171 G N 0.747 109.549 108.800 0.003 0.000 2.440 171 G HA2 -0.235 3.724 3.960 -0.000 0.000 0.218 171 G HA3 -0.235 3.724 3.960 -0.000 0.000 0.218 171 G C 1.792 176.856 174.900 0.273 0.000 1.154 171 G CA 0.506 45.717 45.100 0.186 0.000 0.767 171 G HN 0.282 nan 8.290 nan 0.000 0.552 172 I N 0.526 121.229 120.570 0.222 0.000 2.233 172 I HA -0.119 4.051 4.170 -0.000 0.000 0.243 172 I C 2.999 179.190 176.117 0.123 0.000 1.093 172 I CA 1.397 62.843 61.300 0.244 0.000 1.380 172 I CB -0.475 37.609 38.000 0.140 0.000 1.067 172 I HN 0.080 nan 8.210 nan 0.000 0.413 173 T N 0.252 114.824 114.554 0.030 0.000 2.708 173 T HA -0.153 4.197 4.350 -0.000 0.000 0.266 173 T C 1.820 176.503 174.700 -0.028 0.000 1.037 173 T CA 1.218 63.305 62.100 -0.022 0.000 1.146 173 T CB -0.183 68.646 68.868 -0.065 0.000 0.865 173 T HN 0.294 nan 8.240 nan 0.000 0.435 174 E N 0.332 120.498 120.200 -0.057 0.000 2.047 174 E HA -0.101 4.249 4.350 -0.000 0.000 0.191 174 E C 1.962 178.613 176.600 0.084 0.000 0.987 174 E CA 1.020 57.398 56.400 -0.038 0.000 0.799 174 E CB -0.446 29.162 29.700 -0.153 0.000 0.752 174 E HN 0.596 nan 8.360 nan 0.000 0.449 175 Y N 1.286 121.629 120.300 0.072 0.000 2.181 175 Y HA -0.123 4.427 4.550 -0.000 0.000 0.288 175 Y C 2.110 178.005 175.900 -0.009 0.000 1.146 175 Y CA 1.286 59.439 58.100 0.089 0.000 1.164 175 Y CB -0.218 38.354 38.460 0.186 0.000 0.982 175 Y HN -0.070 nan 8.280 nan 0.000 0.515 176 L N 0.200 121.384 121.223 -0.065 0.000 2.599 176 L HA -0.031 4.309 4.340 -0.000 0.000 0.230 176 L C 0.391 177.180 176.870 -0.135 0.000 1.141 176 L CA 0.998 55.745 54.840 -0.155 0.000 0.877 176 L CB -0.547 41.474 42.059 -0.064 0.000 1.009 176 L HN 0.189 nan 8.230 nan 0.000 0.447 177 D N 0.512 120.850 120.400 -0.104 0.000 2.697 177 D HA -0.155 4.485 4.640 -0.000 0.000 0.238 177 D C 0.338 176.601 176.300 -0.062 0.000 1.152 177 D CA 0.809 54.762 54.000 -0.079 0.000 0.666 177 D CB -0.570 40.172 40.800 -0.096 0.000 1.037 177 D HN 0.199 nan 8.370 nan 0.000 0.423 178 V N -1.735 118.148 119.914 -0.052 0.000 2.915 178 V HA 0.341 4.461 4.120 -0.000 0.000 0.364 178 V C 1.069 177.139 176.094 -0.039 0.000 1.354 178 V CA -0.733 61.541 62.300 -0.044 0.000 1.213 178 V CB 0.076 31.874 31.823 -0.041 0.000 1.268 178 V HN 0.109 nan 8.190 nan 0.000 0.557 179 K N 0.000 120.376 120.400 -0.040 0.000 2.780 179 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 179 K CA 0.000 56.264 56.287 -0.038 0.000 0.838 179 K CB 0.000 32.477 32.500 -0.038 0.000 1.064 179 K HN 0.000 nan 8.250 nan 0.000 0.543