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 2f2f_1_C DATA FIRST_RESID 25 DATA SEQUENCE DPTTYPDVEL SPPPRISLRS LLTAQPIKND HYDSHNYLST HWELIDYKGK DATA SEQUENCE EYEKLRDGGT LVQFKVVGAA KCFAFPGEGT TDCKDIDHTV FNLIPTNTGA DATA SEQUENCE FLIKDALLGF CMTSHDFDDL RLEPCGISVS GRTFSLAYQW GILPPFGPSK DATA SEQUENCE ILRP 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 25 D HA 0.000 nan 4.640 nan 0.000 0.175 25 D C 0.000 176.302 176.300 0.004 0.000 2.045 25 D CA 0.000 54.006 54.000 0.010 0.000 0.868 25 D CB 0.000 40.804 40.800 0.007 0.000 0.688 26 P HA 0.192 nan 4.420 nan 0.000 0.243 26 P C -0.080 177.207 177.300 -0.021 0.000 1.668 26 P CA 0.196 63.289 63.100 -0.013 0.000 0.898 26 P CB -0.658 31.033 31.700 -0.015 0.000 1.637 27 T N 0.098 114.647 114.554 -0.009 0.000 2.937 27 T HA -0.000 4.350 4.350 0.000 0.000 0.316 27 T C 1.352 176.005 174.700 -0.079 0.000 1.079 27 T CA 0.582 62.676 62.100 -0.009 0.000 1.131 27 T CB 0.318 69.213 68.868 0.045 0.000 1.000 27 T HN 0.117 nan 8.240 nan 0.000 0.549 28 T N 3.771 118.220 114.554 -0.176 0.000 3.007 28 T HA 0.010 4.360 4.350 0.000 0.000 0.270 28 T C -0.167 174.128 174.700 -0.675 0.000 1.107 28 T CA 1.236 63.068 62.100 -0.446 0.000 1.118 28 T CB -0.222 68.265 68.868 -0.634 0.000 0.889 28 T HN 0.656 nan 8.240 nan 0.000 0.506 29 Y N 0.964 121.265 120.300 0.002 0.000 2.863 29 Y HA 0.311 4.861 4.550 0.000 0.000 0.348 29 Y C -1.951 173.951 175.900 0.003 0.000 1.028 29 Y CA -3.126 54.975 58.100 0.003 0.000 1.213 29 Y CB 1.152 39.613 38.460 0.003 0.000 1.120 29 Y HN -0.003 nan 8.280 nan 0.000 0.598 30 P HA -0.146 nan 4.420 nan 0.000 0.230 30 P C 0.853 178.193 177.300 0.067 0.000 1.158 30 P CA 1.274 64.408 63.100 0.057 0.000 0.769 30 P CB 0.403 32.118 31.700 0.024 0.000 0.807 31 D N 0.036 120.492 120.400 0.093 0.000 2.269 31 D HA -0.060 4.580 4.640 0.000 0.000 0.208 31 D C 0.423 176.757 176.300 0.057 0.000 0.963 31 D CA 0.479 54.520 54.000 0.068 0.000 0.864 31 D CB -0.424 40.419 40.800 0.072 0.000 0.936 31 D HN 0.018 nan 8.370 nan 0.000 0.505 32 V N 1.940 121.899 119.914 0.075 0.000 2.339 32 V HA 0.084 4.204 4.120 0.000 0.000 0.261 32 V C 0.395 176.517 176.094 0.048 0.000 1.058 32 V CA -0.641 61.691 62.300 0.053 0.000 0.897 32 V CB 0.423 32.280 31.823 0.056 0.000 1.052 32 V HN 0.124 nan 8.190 nan 0.000 0.480 33 E N 3.181 123.401 120.200 0.034 0.000 2.413 33 E HA 0.142 4.492 4.350 0.000 0.000 0.263 33 E C -0.175 176.442 176.600 0.028 0.000 1.015 33 E CA -0.672 55.745 56.400 0.029 0.000 0.916 33 E CB 0.997 30.711 29.700 0.023 0.000 0.947 33 E HN 0.553 nan 8.360 nan 0.000 0.440 34 L N 3.301 124.540 121.223 0.027 0.000 2.485 34 L HA 0.075 4.415 4.340 0.000 0.000 0.275 34 L C -0.476 176.408 176.870 0.023 0.000 1.207 34 L CA 0.718 55.573 54.840 0.026 0.000 0.855 34 L CB 1.173 43.247 42.059 0.024 0.000 1.114 34 L HN 0.343 nan 8.230 nan 0.000 0.485 35 S N 4.990 120.703 115.700 0.022 0.000 2.525 35 S HA 0.623 5.093 4.470 0.000 0.000 0.290 35 S C -2.229 172.385 174.600 0.023 0.000 1.152 35 S CA -0.931 57.282 58.200 0.021 0.000 1.072 35 S CB 1.126 64.337 63.200 0.019 0.000 1.027 35 S HN 0.672 nan 8.310 nan 0.000 0.500 36 P HA 0.414 nan 4.420 nan 0.000 0.274 36 P C -2.762 174.556 177.300 0.031 0.000 1.246 36 P CA -1.311 61.807 63.100 0.030 0.000 0.795 36 P CB -0.835 30.884 31.700 0.033 0.000 1.006 37 P HA 0.207 nan 4.420 nan 0.000 0.270 37 P C -2.275 175.051 177.300 0.042 0.000 1.223 37 P CA -0.877 62.246 63.100 0.039 0.000 0.785 37 P CB -1.115 30.615 31.700 0.049 0.000 0.923 38 P HA 0.279 nan 4.420 nan 0.000 0.278 38 P C -0.510 176.823 177.300 0.055 0.000 1.238 38 P CA -0.302 62.820 63.100 0.037 0.000 0.794 38 P CB 0.677 32.393 31.700 0.027 0.000 0.955 39 R N 2.042 122.564 120.500 0.036 0.000 2.265 39 R HA 0.605 4.945 4.340 0.000 0.000 0.319 39 R C 0.163 176.469 176.300 0.009 0.000 1.006 39 R CA -0.608 55.510 56.100 0.030 0.000 0.880 39 R CB -0.366 29.923 30.300 -0.019 0.000 1.077 39 R HN 0.611 nan 8.270 nan 0.000 0.454 40 I N -2.082 118.525 120.570 0.061 0.000 3.343 40 I HA 0.672 4.842 4.170 0.000 0.000 0.315 40 I C -0.821 175.364 176.117 0.113 0.000 1.153 40 I CA -0.820 60.519 61.300 0.065 0.000 0.952 40 I CB 2.664 40.725 38.000 0.102 0.000 1.287 40 I HN 0.275 nan 8.210 nan 0.000 0.472 41 S N 1.890 117.658 115.700 0.114 0.000 2.557 41 S HA 0.627 5.097 4.470 0.000 0.000 0.291 41 S C -1.173 173.490 174.600 0.104 0.000 1.116 41 S CA -0.425 57.878 58.200 0.172 0.000 0.992 41 S CB 1.679 64.972 63.200 0.156 0.000 1.028 41 S HN 0.542 nan 8.310 nan 0.000 0.484 42 L N 5.175 126.425 121.223 0.045 0.000 2.262 42 L HA 0.553 4.893 4.340 0.000 0.000 0.288 42 L C -0.377 176.520 176.870 0.045 0.000 1.035 42 L CA 0.113 54.891 54.840 -0.105 0.000 0.820 42 L CB 0.298 41.999 42.059 -0.596 0.000 1.204 42 L HN 0.579 nan 8.230 nan 0.000 0.424 43 R N 2.831 123.421 120.500 0.151 0.000 2.637 43 R HA 0.464 4.804 4.340 0.000 0.000 0.291 43 R C -0.459 175.898 176.300 0.095 0.000 0.963 43 R CA -0.765 55.419 56.100 0.139 0.000 0.901 43 R CB 1.922 32.256 30.300 0.056 0.000 1.160 43 R HN 0.644 nan 8.270 nan 0.000 0.457 44 S N 2.370 117.962 115.700 -0.180 0.000 2.549 44 S HA 0.119 4.589 4.470 0.000 0.000 0.279 44 S C 1.339 175.664 174.600 -0.459 0.000 1.321 44 S CA -0.583 57.105 58.200 -0.854 0.000 1.054 44 S CB 0.489 63.190 63.200 -0.832 0.000 0.899 44 S HN 0.595 nan 8.310 nan 0.000 0.497 45 L N 4.596 125.535 121.223 -0.473 0.000 2.395 45 L HA 0.029 4.369 4.340 0.000 0.000 0.218 45 L C 2.054 178.779 176.870 -0.241 0.000 1.130 45 L CA 0.559 55.244 54.840 -0.259 0.000 0.826 45 L CB -0.363 41.581 42.059 -0.192 0.000 0.941 45 L HN 0.719 nan 8.230 nan 0.000 0.451 46 L N -0.390 120.639 121.223 -0.323 0.000 2.127 46 L HA -0.119 4.221 4.340 0.000 0.000 0.203 46 L C 2.502 179.201 176.870 -0.286 0.000 1.080 46 L CA 1.676 56.350 54.840 -0.277 0.000 0.768 46 L CB 0.021 41.893 42.059 -0.312 0.000 0.924 46 L HN 0.313 nan 8.230 nan 0.000 0.444 47 T N -4.190 110.171 114.554 -0.320 0.000 2.990 47 T HA 0.328 4.678 4.350 0.000 0.000 0.250 47 T C 1.179 175.801 174.700 -0.131 0.000 1.041 47 T CA 0.391 62.282 62.100 -0.349 0.000 1.010 47 T CB 0.495 69.124 68.868 -0.399 0.000 1.003 47 T HN 0.527 nan 8.240 nan 0.000 0.499 48 A N 0.538 123.285 122.820 -0.121 0.000 2.861 48 A HA -0.214 4.106 4.320 0.000 0.000 0.261 48 A C 0.408 177.990 177.584 -0.003 0.000 1.351 48 A CA 1.114 53.121 52.037 -0.049 0.000 0.904 48 A CB -2.537 16.455 19.000 -0.013 0.000 1.076 48 A HN 0.753 nan 8.150 nan 0.000 0.729 49 Q N 0.265 120.070 119.800 0.008 0.000 2.295 49 Q HA 0.398 4.738 4.340 0.000 0.000 0.259 49 Q C -2.313 173.710 176.000 0.039 0.000 0.976 49 Q CA -1.809 54.021 55.803 0.046 0.000 0.923 49 Q CB 1.013 29.819 28.738 0.114 0.000 1.185 49 Q HN 0.494 nan 8.270 nan 0.000 0.410 50 P HA 0.122 nan 4.420 nan 0.000 0.278 50 P C -0.440 176.895 177.300 0.057 0.000 1.238 50 P CA -0.320 62.806 63.100 0.043 0.000 0.794 50 P CB 0.797 32.510 31.700 0.021 0.000 0.955 51 I N 2.794 123.388 120.570 0.040 0.000 2.533 51 I HA 0.116 4.286 4.170 0.000 0.000 0.284 51 I C 1.151 177.422 176.117 0.255 0.000 1.109 51 I CA 0.287 61.570 61.300 -0.028 0.000 1.412 51 I CB -0.388 37.293 38.000 -0.532 0.000 1.396 51 I HN 0.275 nan 8.210 nan 0.000 0.543 52 K N 5.092 125.631 120.400 0.233 0.000 2.156 52 K HA 0.342 4.662 4.320 0.000 0.000 0.250 52 K C -0.245 176.539 176.600 0.307 0.000 0.955 52 K CA -0.766 55.638 56.287 0.195 0.000 0.855 52 K CB 1.634 34.186 32.500 0.087 0.000 1.101 52 K HN 0.604 nan 8.250 nan 0.000 0.434 53 N N -0.662 118.033 118.700 -0.009 0.000 2.477 53 N HA 0.103 4.843 4.740 0.000 0.000 0.284 53 N C -0.353 175.216 175.510 0.098 0.000 1.182 53 N CA -0.657 52.399 53.050 0.010 0.000 0.949 53 N CB 0.824 39.007 38.487 -0.507 0.000 1.204 53 N HN 0.478 nan 8.380 nan 0.000 0.526 54 D N -2.295 118.193 120.400 0.147 0.000 2.342 54 D HA 0.036 4.676 4.640 0.000 0.000 0.221 54 D C 0.467 176.786 176.300 0.031 0.000 1.101 54 D CA 0.242 54.297 54.000 0.091 0.000 0.837 54 D CB -0.416 40.432 40.800 0.079 0.000 0.938 54 D HN 0.667 nan 8.370 nan 0.000 0.508 55 H N -1.067 117.957 119.070 -0.076 0.000 2.482 55 H HA 0.187 4.743 4.556 0.000 0.000 0.286 55 H C -0.372 174.663 175.328 -0.489 0.000 1.017 55 H CA 0.953 56.834 56.048 -0.278 0.000 1.322 55 H CB 0.224 29.771 29.762 -0.359 0.000 1.426 55 H HN 0.122 nan 8.280 nan 0.000 0.546 56 Y N -0.734 119.565 120.300 -0.001 0.000 2.598 56 Y HA 0.186 4.736 4.550 0.000 0.000 0.340 56 Y C 0.080 175.953 175.900 -0.044 0.000 1.038 56 Y CA -1.585 56.483 58.100 -0.054 0.000 1.100 56 Y CB 0.795 39.186 38.460 -0.114 0.000 1.281 56 Y HN -0.072 nan 8.280 nan 0.000 0.488 57 D N 0.448 120.924 120.400 0.127 0.000 2.488 57 D HA -0.090 4.550 4.640 0.000 0.000 0.238 57 D C 1.224 177.599 176.300 0.126 0.000 1.138 57 D CA 0.601 54.662 54.000 0.100 0.000 0.873 57 D CB 1.426 42.276 40.800 0.082 0.000 1.183 57 D HN 0.617 nan 8.370 nan 0.000 0.458 58 S N 3.327 119.105 115.700 0.130 0.000 2.584 58 S HA -0.160 4.310 4.470 0.000 0.000 0.240 58 S C 1.323 175.931 174.600 0.015 0.000 0.975 58 S CA 0.817 59.055 58.200 0.064 0.000 0.949 58 S CB -0.284 62.937 63.200 0.035 0.000 0.761 58 S HN 0.571 nan 8.310 nan 0.000 0.536 59 H N -0.042 119.036 119.070 0.013 0.000 2.562 59 H HA 0.227 4.783 4.556 0.000 0.000 0.267 59 H C 0.476 175.823 175.328 0.032 0.000 0.959 59 H CA -0.020 56.042 56.048 0.024 0.000 1.204 59 H CB 0.015 29.787 29.762 0.017 0.000 1.430 59 H HN 0.358 nan 8.280 nan 0.000 0.545 60 N N 1.215 119.972 118.700 0.096 0.000 2.488 60 N HA -0.073 4.667 4.740 0.000 0.000 0.274 60 N C 0.888 176.342 175.510 -0.093 0.000 1.111 60 N CA -0.136 52.879 53.050 -0.058 0.000 0.974 60 N CB 0.848 39.263 38.487 -0.119 0.000 1.089 60 N HN 0.222 nan 8.380 nan 0.000 0.465 61 Y N 2.745 123.026 120.300 -0.032 0.000 2.333 61 Y HA -0.035 4.515 4.550 0.000 0.000 0.290 61 Y C 1.723 177.401 175.900 -0.371 0.000 1.144 61 Y CA 0.821 58.929 58.100 0.013 0.000 1.228 61 Y CB -0.535 37.901 38.460 -0.039 0.000 0.985 61 Y HN 0.463 nan 8.280 nan 0.000 0.542 62 L N 1.101 121.750 121.223 -0.956 0.000 2.447 62 L HA -0.183 4.157 4.340 0.000 0.000 0.225 62 L C 2.334 178.689 176.870 -0.858 0.000 1.148 62 L CA 1.444 55.533 54.840 -1.251 0.000 0.808 62 L CB -0.738 40.292 42.059 -1.715 0.000 0.928 62 L HN 0.518 nan 8.230 nan 0.000 0.448 63 S N -2.235 113.217 115.700 -0.414 0.000 2.561 63 S HA -0.077 4.393 4.470 0.000 0.000 0.225 63 S C 1.621 176.119 174.600 -0.171 0.000 0.977 63 S CA 0.814 58.921 58.200 -0.155 0.000 0.926 63 S CB -0.481 62.710 63.200 -0.015 0.000 0.769 63 S HN 0.551 nan 8.310 nan 0.000 0.533 64 T N -1.582 112.915 114.554 -0.094 0.000 3.092 64 T HA 0.282 4.633 4.350 0.000 0.000 0.258 64 T C 0.125 174.910 174.700 0.142 0.000 1.031 64 T CA -0.534 61.602 62.100 0.061 0.000 0.925 64 T CB -0.494 68.514 68.868 0.233 0.000 1.036 64 T HN 0.568 nan 8.240 nan 0.000 0.544 65 H N -0.334 118.568 119.070 -0.278 0.000 2.463 65 H HA 0.507 5.063 4.556 0.000 0.000 0.332 65 H C -1.242 173.844 175.328 -0.402 0.000 1.127 65 H CA -1.137 54.790 56.048 -0.202 0.000 1.238 65 H CB 1.022 30.714 29.762 -0.117 0.000 1.478 65 H HN 0.311 nan 8.280 nan 0.000 0.499 66 W N 0.722 122.118 121.300 0.158 0.000 3.083 66 W HA 0.294 4.954 4.660 -0.000 0.000 0.333 66 W C -0.651 175.939 176.519 0.119 0.000 1.217 66 W CA -0.722 56.709 57.345 0.143 0.000 1.170 66 W CB 1.556 31.101 29.460 0.142 0.000 1.437 66 W HN 0.467 nan 8.180 nan 0.000 0.557 67 E N 1.688 122.131 120.200 0.406 0.000 2.151 67 E HA 0.354 4.704 4.350 0.000 0.000 0.275 67 E C -1.278 175.443 176.600 0.200 0.000 0.936 67 E CA -1.148 55.391 56.400 0.233 0.000 0.777 67 E CB 1.744 31.548 29.700 0.173 0.000 1.108 67 E HN 0.222 nan 8.360 nan 0.000 0.401 68 L N 6.397 127.694 121.223 0.123 0.000 2.278 68 L HA 0.394 4.734 4.340 0.000 0.000 0.287 68 L C -0.702 176.160 176.870 -0.013 0.000 1.072 68 L CA -0.025 54.831 54.840 0.026 0.000 0.819 68 L CB 0.243 42.311 42.059 0.015 0.000 1.176 68 L HN 0.433 nan 8.230 nan 0.000 0.435 69 I N 0.782 121.316 120.570 -0.060 0.000 2.608 69 I HA 0.578 4.748 4.170 0.000 0.000 0.295 69 I C -1.101 174.985 176.117 -0.051 0.000 1.049 69 I CA -0.872 60.412 61.300 -0.027 0.000 1.063 69 I CB 1.983 39.993 38.000 0.017 0.000 1.248 69 I HN 0.330 nan 8.210 nan 0.000 0.424 70 D N 4.108 124.496 120.400 -0.021 0.000 2.302 70 D HA 0.179 4.819 4.640 0.000 0.000 0.248 70 D C -1.003 175.329 176.300 0.053 0.000 1.094 70 D CA 0.362 54.359 54.000 -0.004 0.000 0.897 70 D CB 1.011 41.804 40.800 -0.012 0.000 1.200 70 D HN 0.515 nan 8.370 nan 0.000 0.429 71 Y N 2.160 122.430 120.300 -0.049 0.000 2.350 71 Y HA 0.112 4.662 4.550 0.000 0.000 0.340 71 Y C 0.959 176.860 175.900 0.002 0.000 1.006 71 Y CA -0.392 57.698 58.100 -0.017 0.000 1.166 71 Y CB 0.848 39.303 38.460 -0.008 0.000 1.168 71 Y HN 0.132 nan 8.280 nan 0.000 0.502 72 K N 3.920 123.965 120.400 -0.593 0.000 2.426 72 K HA 0.184 4.504 4.320 0.000 0.000 0.193 72 K C 0.866 177.131 176.600 -0.559 0.000 1.028 72 K CA 0.460 56.484 56.287 -0.437 0.000 1.047 72 K CB -0.157 32.186 32.500 -0.263 0.000 0.821 72 K HN 0.791 nan 8.250 nan 0.000 0.513 73 G N 1.654 109.755 108.800 -1.165 0.000 2.594 73 G HA2 0.048 4.008 3.960 0.000 0.000 0.243 73 G HA3 0.048 4.008 3.960 0.000 0.000 0.243 73 G C 0.416 175.195 174.900 -0.201 0.000 1.229 73 G CA -0.306 44.420 45.100 -0.624 0.000 0.843 73 G HN -0.042 nan 8.290 nan 0.000 0.578 74 K N 0.159 120.486 120.400 -0.121 0.000 2.387 74 K HA 0.062 4.382 4.320 0.000 0.000 0.203 74 K C 1.595 178.124 176.600 -0.119 0.000 1.030 74 K CA 0.024 56.264 56.287 -0.077 0.000 1.099 74 K CB 0.879 33.334 32.500 -0.075 0.000 0.863 74 K HN 0.757 nan 8.250 nan 0.000 0.529 75 E N -0.361 119.682 120.200 -0.262 0.000 2.502 75 E HA -0.073 4.277 4.350 0.000 0.000 0.194 75 E C -0.039 176.246 176.600 -0.526 0.000 1.062 75 E CA 0.421 56.560 56.400 -0.434 0.000 0.867 75 E CB -0.074 29.274 29.700 -0.586 0.000 0.888 75 E HN 0.228 nan 8.360 nan 0.000 0.510 76 Y N 0.574 120.895 120.300 0.035 0.000 2.641 76 Y HA 0.273 4.823 4.550 0.000 0.000 0.248 76 Y C 1.575 177.480 175.900 0.010 0.000 1.170 76 Y CA -0.711 57.391 58.100 0.003 0.000 1.201 76 Y CB 0.607 39.063 38.460 -0.007 0.000 1.232 76 Y HN -0.099 nan 8.280 nan 0.000 0.537 77 E N 1.358 121.617 120.200 0.098 0.000 2.153 77 E HA -0.201 4.149 4.350 0.000 0.000 0.194 77 E C 1.973 178.608 176.600 0.059 0.000 0.988 77 E CA 1.207 57.648 56.400 0.069 0.000 0.811 77 E CB -0.040 29.678 29.700 0.030 0.000 0.746 77 E HN 0.643 nan 8.360 nan 0.000 0.466 78 K N 0.554 120.983 120.400 0.049 0.000 2.147 78 K HA -0.094 4.226 4.320 0.000 0.000 0.205 78 K C 1.814 178.444 176.600 0.050 0.000 1.049 78 K CA 1.174 57.486 56.287 0.040 0.000 0.936 78 K CB -0.151 32.366 32.500 0.028 0.000 0.722 78 K HN 0.154 nan 8.250 nan 0.000 0.446 79 L N 0.402 121.663 121.223 0.063 0.000 2.693 79 L HA 0.262 4.602 4.340 0.000 0.000 0.235 79 L C 2.348 179.257 176.870 0.066 0.000 1.127 79 L CA -0.288 54.588 54.840 0.060 0.000 0.914 79 L CB 0.026 42.114 42.059 0.047 0.000 1.193 79 L HN 0.130 nan 8.230 nan 0.000 0.502 80 R N 1.079 121.625 120.500 0.075 0.000 2.154 80 R HA -0.262 4.078 4.340 0.000 0.000 0.248 80 R C 0.549 176.891 176.300 0.071 0.000 1.155 80 R CA 1.677 57.823 56.100 0.076 0.000 0.979 80 R CB -0.098 30.252 30.300 0.083 0.000 0.869 80 R HN 0.244 nan 8.270 nan 0.000 0.452 81 D N -1.908 118.533 120.400 0.068 0.000 2.751 81 D HA -0.175 4.465 4.640 0.000 0.000 0.233 81 D C 0.497 176.838 176.300 0.069 0.000 1.149 81 D CA 1.448 55.489 54.000 0.069 0.000 0.682 81 D CB -1.384 39.462 40.800 0.077 0.000 1.068 81 D HN 0.644 nan 8.370 nan 0.000 0.429 82 G N -2.322 106.517 108.800 0.065 0.000 2.168 82 G HA2 -0.163 3.797 3.960 0.000 0.000 0.263 82 G HA3 -0.163 3.797 3.960 0.000 0.000 0.263 82 G C 0.758 175.703 174.900 0.075 0.000 0.977 82 G CA 0.671 45.809 45.100 0.064 0.000 0.659 82 G HN 1.077 nan 8.290 nan 0.000 0.533 83 G N -1.318 107.530 108.800 0.081 0.000 2.557 83 G HA2 0.579 4.539 3.960 0.000 0.000 0.292 83 G HA3 0.579 4.539 3.960 0.000 0.000 0.292 83 G C -0.204 174.744 174.900 0.080 0.000 1.237 83 G CA 0.441 45.597 45.100 0.093 0.000 0.978 83 G HN 0.554 nan 8.290 nan 0.000 0.498 84 T N 1.289 115.889 114.554 0.075 0.000 2.756 84 T HA 0.378 4.728 4.350 0.000 0.000 0.290 84 T C 0.358 175.079 174.700 0.034 0.000 0.985 84 T CA -0.185 61.945 62.100 0.050 0.000 0.955 84 T CB 0.667 69.554 68.868 0.032 0.000 0.930 84 T HN 0.255 nan 8.240 nan 0.000 0.451 85 L N 4.717 125.974 121.223 0.057 0.000 2.410 85 L HA 0.575 4.915 4.340 0.000 0.000 0.273 85 L C 0.517 177.409 176.870 0.036 0.000 1.152 85 L CA -0.304 54.576 54.840 0.067 0.000 0.855 85 L CB 0.133 42.309 42.059 0.194 0.000 1.129 85 L HN 0.441 nan 8.230 nan 0.000 0.463 86 V N 0.996 120.874 119.914 -0.060 0.000 3.181 86 V HA 0.632 4.753 4.120 0.000 0.000 0.307 86 V C -1.104 174.821 176.094 -0.282 0.000 1.310 86 V CA -0.868 61.329 62.300 -0.173 0.000 1.067 86 V CB 2.218 33.836 31.823 -0.342 0.000 1.081 86 V HN 0.791 nan 8.190 nan 0.000 0.453 87 Q N 0.067 119.634 119.800 -0.387 0.000 2.379 87 Q HA 0.637 4.977 4.340 0.000 0.000 0.278 87 Q C -2.183 173.502 176.000 -0.525 0.000 1.068 87 Q CA -0.424 55.177 55.803 -0.336 0.000 0.816 87 Q CB 3.094 31.786 28.738 -0.077 0.000 1.387 87 Q HN 0.734 nan 8.270 nan 0.000 0.413 88 F N 1.511 121.465 119.950 0.006 0.000 2.332 88 F HA 0.393 4.920 4.527 0.000 0.000 0.368 88 F C 0.259 176.176 175.800 0.194 0.000 1.110 88 F CA -0.670 57.276 58.000 -0.090 0.000 1.087 88 F CB 0.951 39.531 39.000 -0.700 0.000 1.235 88 F HN 0.138 nan 8.300 nan 0.000 0.470 89 K N 2.707 123.360 120.400 0.423 0.000 2.130 89 K HA 0.608 4.928 4.320 0.000 0.000 0.268 89 K C -0.619 176.275 176.600 0.491 0.000 0.983 89 K CA -0.590 55.943 56.287 0.410 0.000 0.893 89 K CB 1.321 33.952 32.500 0.218 0.000 1.066 89 K HN 0.415 nan 8.250 nan 0.000 0.450 90 V N 3.498 123.606 119.914 0.324 0.000 2.715 90 V HA -0.008 4.112 4.120 0.000 0.000 0.299 90 V C 0.287 176.404 176.094 0.038 0.000 1.054 90 V CA -0.574 61.766 62.300 0.067 0.000 1.077 90 V CB 1.370 33.062 31.823 -0.217 0.000 0.972 90 V HN 0.557 nan 8.190 nan 0.000 0.484 91 V N 5.440 125.381 119.914 0.045 0.000 2.425 91 V HA 0.398 4.518 4.120 0.000 0.000 0.276 91 V C 1.195 177.326 176.094 0.063 0.000 1.017 91 V CA 1.483 63.829 62.300 0.078 0.000 1.062 91 V CB 0.043 31.919 31.823 0.088 0.000 0.997 91 V HN 1.352 nan 8.190 nan 0.000 0.476 92 G N 4.238 113.066 108.800 0.047 0.000 2.182 92 G HA2 0.114 4.074 3.960 0.000 0.000 0.248 92 G HA3 0.114 4.074 3.960 0.000 0.000 0.248 92 G C 0.058 174.957 174.900 -0.001 0.000 1.042 92 G CA 0.151 45.274 45.100 0.038 0.000 0.775 92 G HN 1.860 nan 8.290 nan 0.000 0.501 93 A N -1.584 121.214 122.820 -0.037 0.000 2.612 93 A HA 0.989 5.309 4.320 0.000 0.000 0.293 93 A C 0.261 177.845 177.584 -0.001 0.000 1.075 93 A CA 0.140 52.147 52.037 -0.050 0.000 0.680 93 A CB 0.607 19.451 19.000 -0.259 0.000 1.279 93 A HN 1.926 nan 8.150 nan 0.000 0.411 94 A N 1.149 123.993 122.820 0.041 0.000 2.734 94 A HA 0.459 4.779 4.320 0.000 0.000 0.279 94 A C 0.269 177.905 177.584 0.086 0.000 1.386 94 A CA 0.131 52.207 52.037 0.064 0.000 0.987 94 A CB -0.452 18.585 19.000 0.063 0.000 1.041 94 A HN 0.419 nan 8.150 nan 0.000 0.569 95 K N -0.613 119.839 120.400 0.087 0.000 2.259 95 K HA 0.592 4.912 4.320 0.000 0.000 0.249 95 K C -1.134 175.597 176.600 0.218 0.000 0.942 95 K CA -0.303 56.069 56.287 0.142 0.000 0.816 95 K CB 1.910 34.511 32.500 0.169 0.000 1.155 95 K HN 0.278 nan 8.250 nan 0.000 0.428 96 C N 1.410 120.863 119.300 0.255 0.000 2.779 96 C HA 0.436 4.896 4.460 0.000 0.000 0.314 96 C C -0.172 175.050 174.990 0.387 0.000 1.231 96 C CA -1.010 58.214 59.018 0.344 0.000 1.652 96 C CB 0.783 28.655 27.740 0.219 0.000 2.198 96 C HN 0.873 nan 8.230 nan 0.000 0.483 97 F N 2.391 122.464 119.950 0.204 0.000 2.563 97 F HA 0.473 5.000 4.527 0.000 0.000 0.363 97 F C 0.286 176.205 175.800 0.198 0.000 1.123 97 F CA 0.115 58.133 58.000 0.030 0.000 1.307 97 F CB 0.301 38.870 39.000 -0.720 0.000 1.115 97 F HN 0.708 nan 8.300 nan 0.000 0.592 98 A N 6.626 129.004 122.820 -0.736 0.000 2.435 98 A HA 0.435 4.755 4.320 0.000 0.000 0.304 98 A C -0.211 177.018 177.584 -0.592 0.000 1.064 98 A CA -0.706 51.096 52.037 -0.391 0.000 0.727 98 A CB 0.516 19.432 19.000 -0.141 0.000 1.284 98 A HN 0.973 nan 8.150 nan 0.000 0.415 99 F N 2.546 122.353 119.950 -0.239 0.000 2.039 99 F HA 0.086 4.613 4.527 0.000 0.000 0.294 99 F C -0.796 174.935 175.800 -0.116 0.000 1.130 99 F CA 1.443 59.352 58.000 -0.152 0.000 1.189 99 F CB 0.095 39.166 39.000 0.118 0.000 0.983 99 F HN 0.362 nan 8.300 nan 0.000 0.471 100 P HA 0.126 nan 4.420 nan 0.000 0.230 100 P C -0.469 176.839 177.300 0.013 0.000 1.791 100 P CA 0.135 63.408 63.100 0.288 0.000 1.020 100 P CB -0.202 31.654 31.700 0.260 0.000 1.977 101 G N 2.532 111.250 108.800 -0.136 0.000 2.624 101 G HA2 -0.037 3.923 3.960 0.000 0.000 0.292 101 G HA3 -0.037 3.923 3.960 0.000 0.000 0.292 101 G C 0.844 175.735 174.900 -0.014 0.000 0.777 101 G CA -0.241 44.782 45.100 -0.128 0.000 1.883 101 G HN 0.298 nan 8.290 nan 0.000 0.505 102 E N 1.687 121.891 120.200 0.005 0.000 2.085 102 E HA 0.070 4.420 4.350 0.000 0.000 0.194 102 E C 1.669 178.305 176.600 0.060 0.000 0.994 102 E CA 1.186 57.603 56.400 0.029 0.000 0.801 102 E CB 0.062 29.775 29.700 0.021 0.000 0.743 102 E HN 0.518 nan 8.360 nan 0.000 0.453 103 G N -0.336 108.503 108.800 0.064 0.000 3.198 103 G HA2 0.396 4.356 3.960 0.000 0.000 0.166 103 G HA3 0.396 4.356 3.960 0.000 0.000 0.166 103 G C -0.642 174.344 174.900 0.144 0.000 1.134 103 G CA -0.020 45.158 45.100 0.129 0.000 0.941 103 G HN 0.224 nan 8.290 nan 0.000 0.639 104 T N -2.539 112.127 114.554 0.187 0.000 2.952 104 T HA 0.691 5.041 4.350 0.000 0.000 0.286 104 T C -0.334 174.442 174.700 0.127 0.000 1.024 104 T CA -0.176 62.050 62.100 0.210 0.000 1.029 104 T CB 1.981 71.048 68.868 0.331 0.000 1.094 104 T HN 0.719 nan 8.240 nan 0.000 0.515 105 T N -0.402 114.220 114.554 0.113 0.000 2.838 105 T HA 0.349 4.699 4.350 0.000 0.000 0.292 105 T C -1.212 173.544 174.700 0.093 0.000 1.113 105 T CA -0.646 61.499 62.100 0.075 0.000 1.008 105 T CB 1.612 70.495 68.868 0.025 0.000 1.259 105 T HN 0.811 nan 8.240 nan 0.000 0.520 106 D N 0.737 121.180 120.400 0.073 0.000 2.533 106 D HA -0.013 4.627 4.640 0.000 0.000 0.236 106 D C 1.253 177.599 176.300 0.077 0.000 1.137 106 D CA 0.072 54.117 54.000 0.074 0.000 0.867 106 D CB 0.630 41.465 40.800 0.058 0.000 1.170 106 D HN 0.601 nan 8.370 nan 0.000 0.474 107 C N 3.872 123.222 119.300 0.084 0.000 2.419 107 C HA -0.085 4.375 4.460 0.000 0.000 0.283 107 C C 2.233 177.263 174.990 0.066 0.000 1.373 107 C CA 0.209 59.275 59.018 0.081 0.000 1.781 107 C CB -0.466 27.329 27.740 0.092 0.000 1.886 107 C HN 0.584 nan 8.230 nan 0.000 0.520 108 K N 0.908 121.347 120.400 0.065 0.000 2.365 108 K HA -0.028 4.292 4.320 0.000 0.000 0.199 108 K C 0.595 177.225 176.600 0.050 0.000 1.045 108 K CA 0.658 56.983 56.287 0.062 0.000 0.962 108 K CB -0.329 32.204 32.500 0.055 0.000 0.759 108 K HN 0.343 nan 8.250 nan 0.000 0.469 109 D N 0.731 121.160 120.400 0.048 0.000 2.558 109 D HA 0.008 4.649 4.640 0.000 0.000 0.221 109 D C 1.118 177.414 176.300 -0.006 0.000 1.143 109 D CA -0.168 53.864 54.000 0.052 0.000 1.010 109 D CB -0.203 40.659 40.800 0.102 0.000 1.068 109 D HN 0.206 nan 8.370 nan 0.000 0.511 110 I N -0.812 119.734 120.570 -0.041 0.000 2.226 110 I HA -0.169 4.001 4.170 0.000 0.000 0.245 110 I C 1.139 177.110 176.117 -0.243 0.000 1.100 110 I CA 0.913 62.124 61.300 -0.149 0.000 1.374 110 I CB -0.122 37.840 38.000 -0.064 0.000 1.057 110 I HN -0.042 nan 8.210 nan 0.000 0.413 111 D N 0.721 121.004 120.400 -0.196 0.000 2.228 111 D HA -0.171 4.469 4.640 0.000 0.000 0.203 111 D C 1.915 177.818 176.300 -0.662 0.000 0.988 111 D CA 1.350 55.105 54.000 -0.408 0.000 0.864 111 D CB -0.201 40.314 40.800 -0.475 0.000 0.928 111 D HN 0.617 nan 8.370 nan 0.000 0.469 112 H N -2.268 116.662 119.070 -0.235 0.000 3.046 112 H HA 0.203 4.759 4.556 0.000 0.000 0.262 112 H C 1.299 176.444 175.328 -0.305 0.000 1.044 112 H CA 0.973 56.874 56.048 -0.245 0.000 1.209 112 H CB 0.694 30.380 29.762 -0.128 0.000 1.507 112 H HN 0.179 nan 8.280 nan 0.000 0.507 113 T N -1.660 112.757 114.554 -0.228 0.000 3.044 113 T HA 0.241 4.591 4.350 0.000 0.000 0.260 113 T C 0.527 175.023 174.700 -0.340 0.000 1.019 113 T CA -0.097 61.907 62.100 -0.159 0.000 0.921 113 T CB -0.071 68.785 68.868 -0.020 0.000 1.053 113 T HN -0.163 nan 8.240 nan 0.000 0.533 114 V N 2.652 122.163 119.914 -0.671 0.000 2.350 114 V HA 0.563 4.683 4.120 0.000 0.000 0.276 114 V C -0.752 174.817 176.094 -0.876 0.000 1.028 114 V CA -0.860 61.012 62.300 -0.715 0.000 0.860 114 V CB 0.240 31.500 31.823 -0.938 0.000 0.990 114 V HN 0.325 nan 8.190 nan 0.000 0.453 115 F N 2.816 122.619 119.950 -0.245 0.000 2.572 115 F HA 0.578 5.105 4.527 0.000 0.000 0.342 115 F C 0.430 176.150 175.800 -0.133 0.000 1.064 115 F CA -0.888 57.030 58.000 -0.136 0.000 1.008 115 F CB 1.422 40.447 39.000 0.041 0.000 1.303 115 F HN 0.393 nan 8.300 nan 0.000 0.492 116 N N 1.419 120.207 118.700 0.148 0.000 2.491 116 N HA 0.332 5.072 4.740 0.000 0.000 0.274 116 N C -1.692 173.887 175.510 0.114 0.000 1.023 116 N CA -0.323 52.777 53.050 0.083 0.000 0.902 116 N CB 0.675 39.194 38.487 0.054 0.000 1.267 116 N HN 0.497 nan 8.380 nan 0.000 0.503 117 L N 3.912 125.185 121.223 0.084 0.000 2.313 117 L HA 0.434 4.774 4.340 0.000 0.000 0.282 117 L C 0.047 177.042 176.870 0.209 0.000 1.092 117 L CA -0.307 54.603 54.840 0.117 0.000 0.831 117 L CB 0.655 42.689 42.059 -0.042 0.000 1.159 117 L HN 0.353 nan 8.230 nan 0.000 0.442 118 I N 5.628 126.373 120.570 0.292 0.000 2.382 118 I HA 0.346 4.516 4.170 0.000 0.000 0.286 118 I C -2.059 174.219 176.117 0.269 0.000 1.002 118 I CA -2.034 59.402 61.300 0.227 0.000 1.135 118 I CB 1.757 39.833 38.000 0.127 0.000 1.288 118 I HN 0.305 nan 8.210 nan 0.000 0.448 119 P HA 0.281 nan 4.420 nan 0.000 0.274 119 P C -0.494 176.736 177.300 -0.118 0.000 1.231 119 P CA 0.087 63.158 63.100 -0.048 0.000 0.790 119 P CB 1.100 32.833 31.700 0.056 0.000 0.951 120 T N -0.560 113.843 114.554 -0.252 0.000 2.864 120 T HA 0.281 4.631 4.350 0.000 0.000 0.289 120 T C 1.167 175.795 174.700 -0.120 0.000 1.082 120 T CA -0.701 61.318 62.100 -0.134 0.000 1.009 120 T CB 0.573 69.368 68.868 -0.122 0.000 1.234 120 T HN 0.412 nan 8.240 nan 0.000 0.526 121 N N 0.111 118.772 118.700 -0.064 0.000 2.515 121 N HA -0.070 4.670 4.740 0.000 0.000 0.185 121 N C 1.240 176.715 175.510 -0.060 0.000 1.109 121 N CA 1.053 54.073 53.050 -0.050 0.000 0.903 121 N CB -0.516 37.955 38.487 -0.027 0.000 0.969 121 N HN 0.787 nan 8.380 nan 0.000 0.450 122 T N -5.678 108.827 114.554 -0.080 0.000 3.023 122 T HA 0.437 4.787 4.350 0.000 0.000 0.253 122 T C 1.318 175.962 174.700 -0.093 0.000 1.038 122 T CA 0.458 62.515 62.100 -0.071 0.000 0.962 122 T CB 0.155 68.991 68.868 -0.053 0.000 1.018 122 T HN 0.309 nan 8.240 nan 0.000 0.521 123 G N 1.159 109.855 108.800 -0.173 0.000 2.195 123 G HA2 0.028 3.988 3.960 0.000 0.000 0.224 123 G HA3 0.028 3.988 3.960 0.000 0.000 0.224 123 G C 0.347 175.079 174.900 -0.280 0.000 0.990 123 G CA -0.144 44.837 45.100 -0.199 0.000 0.639 123 G HN 1.106 nan 8.290 nan 0.000 0.514 124 A N -0.427 122.247 122.820 -0.244 0.000 2.272 124 A HA 0.845 5.165 4.320 0.000 0.000 0.275 124 A C -0.450 176.933 177.584 -0.335 0.000 1.096 124 A CA -0.005 51.955 52.037 -0.128 0.000 0.822 124 A CB 0.557 19.526 19.000 -0.051 0.000 1.088 124 A HN 0.721 nan 8.150 nan 0.000 0.495 125 F N -0.828 119.188 119.950 0.109 0.000 2.563 125 F HA 0.540 5.067 4.527 0.000 0.000 0.316 125 F C -0.314 175.597 175.800 0.185 0.000 1.076 125 F CA -0.500 57.578 58.000 0.129 0.000 0.921 125 F CB 1.978 41.059 39.000 0.134 0.000 1.209 125 F HN 0.303 nan 8.300 nan 0.000 0.462 126 L N 3.612 125.014 121.223 0.299 0.000 2.307 126 L HA 0.546 4.886 4.340 0.000 0.000 0.282 126 L C -0.632 176.387 176.870 0.250 0.000 1.051 126 L CA -0.122 54.850 54.840 0.220 0.000 0.804 126 L CB 1.204 43.248 42.059 -0.024 0.000 1.197 126 L HN 0.396 nan 8.230 nan 0.000 0.431 127 I N 4.034 124.737 120.570 0.221 0.000 2.439 127 I HA 0.374 4.544 4.170 0.000 0.000 0.285 127 I C -0.474 175.734 176.117 0.152 0.000 1.021 127 I CA -0.714 60.645 61.300 0.099 0.000 1.091 127 I CB 1.195 39.072 38.000 -0.205 0.000 1.242 127 I HN 0.494 nan 8.210 nan 0.000 0.439 128 K N 4.716 125.230 120.400 0.191 0.000 2.221 128 K HA 0.386 4.706 4.320 0.000 0.000 0.243 128 K C -0.953 175.781 176.600 0.223 0.000 0.968 128 K CA -0.917 55.492 56.287 0.204 0.000 0.846 128 K CB 1.952 34.537 32.500 0.142 0.000 1.141 128 K HN 0.580 nan 8.250 nan 0.000 0.434 129 D N 0.250 120.728 120.400 0.129 0.000 2.302 129 D HA 0.095 4.735 4.640 0.000 0.000 0.248 129 D C 0.530 176.661 176.300 -0.282 0.000 1.094 129 D CA -0.360 53.545 54.000 -0.160 0.000 0.897 129 D CB 1.699 42.381 40.800 -0.197 0.000 1.200 129 D HN 0.505 nan 8.370 nan 0.000 0.429 130 A N 2.852 125.358 122.820 -0.524 0.000 1.933 130 A HA -0.159 4.161 4.320 0.000 0.000 0.218 130 A C 2.033 179.308 177.584 -0.515 0.000 1.175 130 A CA 0.979 52.669 52.037 -0.579 0.000 0.628 130 A CB -0.608 17.751 19.000 -1.069 0.000 0.814 130 A HN 0.589 nan 8.150 nan 0.000 0.444 131 L N -0.501 120.375 121.223 -0.578 0.000 2.005 131 L HA -0.049 4.291 4.340 0.000 0.000 0.207 131 L C 2.163 178.887 176.870 -0.244 0.000 1.072 131 L CA 1.893 56.542 54.840 -0.319 0.000 0.744 131 L CB -0.285 41.566 42.059 -0.348 0.000 0.895 131 L HN 0.386 nan 8.230 nan 0.000 0.433 132 L N -1.371 119.639 121.223 -0.354 0.000 2.416 132 L HA 0.301 4.642 4.340 0.000 0.000 0.216 132 L C 1.491 178.192 176.870 -0.281 0.000 1.098 132 L CA 0.534 55.083 54.840 -0.485 0.000 0.840 132 L CB -0.479 40.950 42.059 -1.050 0.000 0.981 132 L HN 0.508 nan 8.230 nan 0.000 0.462 133 G N 0.200 108.930 108.800 -0.115 0.000 2.147 133 G HA2 -0.267 3.693 3.960 0.000 0.000 0.244 133 G HA3 -0.267 3.693 3.960 0.000 0.000 0.244 133 G C 0.012 175.093 174.900 0.302 0.000 1.005 133 G CA -0.330 44.815 45.100 0.074 0.000 0.713 133 G HN 0.067 nan 8.290 nan 0.000 0.515 134 F N 0.010 119.966 119.950 0.009 0.000 2.371 134 F HA 0.605 5.132 4.527 0.000 0.000 0.329 134 F C 1.232 177.078 175.800 0.078 0.000 1.107 134 F CA -2.019 56.003 58.000 0.036 0.000 1.137 134 F CB 1.027 40.021 39.000 -0.010 0.000 1.214 134 F HN 0.094 nan 8.300 nan 0.000 0.536 135 C N 3.808 123.273 119.300 0.275 0.000 2.369 135 C HA 0.431 4.891 4.460 0.000 0.000 0.358 135 C C 0.592 175.721 174.990 0.231 0.000 1.274 135 C CA -0.885 58.275 59.018 0.237 0.000 1.935 135 C CB 0.126 28.028 27.740 0.270 0.000 2.431 135 C HN 0.734 nan 8.230 nan 0.000 0.545 136 M N 4.540 124.300 119.600 0.267 0.000 2.185 136 M HA 0.401 4.881 4.480 0.000 0.000 0.357 136 M C 0.340 176.881 176.300 0.400 0.000 1.260 136 M CA 0.584 56.078 55.300 0.325 0.000 1.124 136 M CB 0.598 33.289 32.600 0.151 0.000 1.600 136 M HN 0.937 nan 8.290 nan 0.000 0.467 137 T N 0.771 115.513 114.554 0.314 0.000 2.883 137 T HA 0.650 5.000 4.350 0.000 0.000 0.296 137 T C -0.959 173.810 174.700 0.115 0.000 1.117 137 T CA -0.915 61.231 62.100 0.076 0.000 1.006 137 T CB 1.827 70.475 68.868 -0.366 0.000 1.191 137 T HN 0.587 nan 8.240 nan 0.000 0.508 138 S N -0.516 115.072 115.700 -0.186 0.000 2.776 138 S HA 0.412 4.882 4.470 0.000 0.000 0.284 138 S C -0.669 173.750 174.600 -0.301 0.000 1.160 138 S CA -0.595 57.528 58.200 -0.128 0.000 1.051 138 S CB 0.559 63.662 63.200 -0.162 0.000 1.037 138 S HN 0.835 nan 8.310 nan 0.000 0.485 139 H N 2.005 121.019 119.070 -0.095 0.000 2.592 139 H HA 0.461 5.017 4.556 0.000 0.000 0.265 139 H C 0.271 175.522 175.328 -0.128 0.000 0.955 139 H CA 0.246 56.230 56.048 -0.105 0.000 1.175 139 H CB 0.497 30.221 29.762 -0.064 0.000 1.433 139 H HN 0.525 nan 8.280 nan 0.000 0.537 140 D N -1.602 118.778 120.400 -0.033 0.000 2.725 140 D HA 0.039 4.679 4.640 0.000 0.000 0.292 140 D C -1.012 175.236 176.300 -0.087 0.000 1.288 140 D CA -0.747 53.179 54.000 -0.124 0.000 0.784 140 D CB 0.732 41.522 40.800 -0.017 0.000 1.308 140 D HN -0.215 nan 8.370 nan 0.000 0.429 141 F N 1.860 121.806 119.950 -0.007 0.000 2.635 141 F HA 0.062 4.589 4.527 0.000 0.000 0.379 141 F C 1.647 177.450 175.800 0.004 0.000 1.094 141 F CA 0.749 58.742 58.000 -0.012 0.000 1.300 141 F CB 0.006 38.996 39.000 -0.016 0.000 1.035 141 F HN 0.254 nan 8.300 nan 0.000 0.581 142 D N 0.271 120.801 120.400 0.217 0.000 3.039 142 D HA -0.263 4.377 4.640 0.000 0.000 0.222 142 D C -0.391 175.973 176.300 0.106 0.000 1.179 142 D CA 1.143 55.220 54.000 0.128 0.000 0.880 142 D CB -1.197 39.665 40.800 0.103 0.000 1.115 142 D HN 0.601 nan 8.370 nan 0.000 0.416 143 D N 0.260 120.722 120.400 0.105 0.000 2.329 143 D HA 0.513 5.153 4.640 0.000 0.000 0.232 143 D C -0.978 175.398 176.300 0.127 0.000 1.088 143 D CA -0.607 53.459 54.000 0.110 0.000 0.835 143 D CB 0.842 41.707 40.800 0.110 0.000 1.078 143 D HN 0.022 nan 8.370 nan 0.000 0.495 144 L N 4.591 125.899 121.223 0.143 0.000 2.438 144 L HA 0.606 4.946 4.340 0.000 0.000 0.270 144 L C -1.256 175.813 176.870 0.332 0.000 0.972 144 L CA -0.359 54.579 54.840 0.163 0.000 0.831 144 L CB 1.322 43.370 42.059 -0.017 0.000 1.273 144 L HN 0.561 nan 8.230 nan 0.000 0.405 145 R N 3.847 124.641 120.500 0.491 0.000 2.799 145 R HA 0.756 5.096 4.340 0.000 0.000 0.270 145 R C -1.753 174.862 176.300 0.524 0.000 1.010 145 R CA -1.114 55.358 56.100 0.621 0.000 0.916 145 R CB 1.811 32.296 30.300 0.307 0.000 1.228 145 R HN 0.433 nan 8.270 nan 0.000 0.469 146 L N 1.992 123.261 121.223 0.077 0.000 2.318 146 L HA 0.338 4.678 4.340 0.000 0.000 0.277 146 L C -0.887 176.007 176.870 0.040 0.000 1.008 146 L CA -0.019 54.808 54.840 -0.021 0.000 0.846 146 L CB 1.114 42.891 42.059 -0.470 0.000 1.220 146 L HN 0.744 nan 8.230 nan 0.000 0.423 147 E N 4.818 125.014 120.200 -0.007 0.000 2.266 147 E HA 0.597 4.947 4.350 0.000 0.000 0.268 147 E C -2.810 173.488 176.600 -0.503 0.000 0.879 147 E CA -2.564 53.693 56.400 -0.239 0.000 0.762 147 E CB 1.350 30.993 29.700 -0.094 0.000 1.199 147 E HN 0.212 nan 8.360 nan 0.000 0.422 148 P HA -0.053 nan 4.420 nan 0.000 0.264 148 P C 0.237 177.418 177.300 -0.200 0.000 1.193 148 P CA -0.224 62.333 63.100 -0.906 0.000 0.763 148 P CB 0.196 31.430 31.700 -0.777 0.000 0.810 149 C N 1.987 121.290 119.300 0.005 0.000 2.976 149 C HA 0.756 5.216 4.460 0.000 0.000 0.274 149 C C 0.849 175.931 174.990 0.153 0.000 1.487 149 C CA -0.084 59.033 59.018 0.165 0.000 1.789 149 C CB -0.924 26.970 27.740 0.256 0.000 2.771 149 C HN 0.807 nan 8.230 nan 0.000 0.551 150 G N 2.209 111.069 108.800 0.100 0.000 2.610 150 G HA2 -0.058 3.902 3.960 0.000 0.000 0.304 150 G HA3 -0.058 3.902 3.960 0.000 0.000 0.304 150 G C 0.150 175.121 174.900 0.118 0.000 1.309 150 G CA -0.063 45.098 45.100 0.100 0.000 0.906 150 G HN 0.822 nan 8.290 nan 0.000 0.521 151 I N -2.144 118.485 120.570 0.099 0.000 2.584 151 I HA 0.372 4.542 4.170 0.000 0.000 0.255 151 I C 0.950 177.125 176.117 0.097 0.000 1.145 151 I CA 1.950 63.307 61.300 0.096 0.000 1.462 151 I CB -0.554 37.489 38.000 0.072 0.000 1.102 151 I HN 1.125 nan 8.210 nan 0.000 0.433 152 S N 0.231 115.991 115.700 0.100 0.000 2.541 152 S HA 0.550 5.020 4.470 0.000 0.000 0.271 152 S C 0.281 174.963 174.600 0.138 0.000 1.133 152 S CA -0.199 58.063 58.200 0.104 0.000 0.876 152 S CB 2.039 65.288 63.200 0.081 0.000 1.105 152 S HN 0.175 nan 8.310 nan 0.000 0.470 153 V N 1.129 121.137 119.914 0.157 0.000 3.643 153 V HA 0.394 4.514 4.120 0.000 0.000 0.280 153 V C 0.536 176.764 176.094 0.223 0.000 1.351 153 V CA 0.033 62.489 62.300 0.260 0.000 1.073 153 V CB -0.235 31.701 31.823 0.189 0.000 0.863 153 V HN 0.656 nan 8.190 nan 0.000 0.436 154 S N 1.980 117.761 115.700 0.134 0.000 2.593 154 S HA 0.379 4.849 4.470 0.000 0.000 0.300 154 S C 1.584 176.232 174.600 0.080 0.000 1.267 154 S CA 0.879 59.139 58.200 0.099 0.000 1.065 154 S CB 0.199 63.440 63.200 0.069 0.000 0.807 154 S HN 1.587 nan 8.310 nan 0.000 0.499 155 G N 2.923 111.763 108.800 0.067 0.000 2.220 155 G HA2 -0.304 3.656 3.960 0.000 0.000 0.269 155 G HA3 -0.304 3.656 3.960 0.000 0.000 0.269 155 G C 0.144 175.039 174.900 -0.009 0.000 0.977 155 G CA 0.378 45.494 45.100 0.027 0.000 0.634 155 G HN 0.677 nan 8.290 nan 0.000 0.539 156 R N 0.760 121.261 120.500 0.001 0.000 2.500 156 R HA 0.579 4.919 4.340 0.000 0.000 0.275 156 R C 0.559 176.682 176.300 -0.295 0.000 1.051 156 R CA 0.383 56.361 56.100 -0.203 0.000 1.088 156 R CB 0.912 31.038 30.300 -0.290 0.000 1.063 156 R HN 0.355 nan 8.270 nan 0.000 0.511 157 T N -0.507 113.727 114.554 -0.533 0.000 2.855 157 T HA 0.619 4.969 4.350 0.000 0.000 0.281 157 T C -0.538 173.735 174.700 -0.712 0.000 1.007 157 T CA -0.657 61.217 62.100 -0.377 0.000 1.009 157 T CB 0.650 69.401 68.868 -0.196 0.000 0.983 157 T HN 0.313 nan 8.240 nan 0.000 0.455 158 F N 0.964 120.819 119.950 -0.157 0.000 2.593 158 F HA 0.638 5.165 4.527 0.000 0.000 0.320 158 F C 0.961 176.693 175.800 -0.113 0.000 1.060 158 F CA -1.118 56.741 58.000 -0.235 0.000 0.940 158 F CB 2.169 40.941 39.000 -0.379 0.000 1.268 158 F HN 0.845 nan 8.300 nan 0.000 0.475 159 S N 0.678 116.455 115.700 0.128 0.000 2.645 159 S HA 0.363 4.833 4.470 0.000 0.000 0.266 159 S C 0.942 175.609 174.600 0.113 0.000 1.258 159 S CA -0.781 57.482 58.200 0.105 0.000 0.990 159 S CB 0.686 63.953 63.200 0.112 0.000 0.967 159 S HN 0.698 nan 8.310 nan 0.000 0.556 160 L N 0.544 121.772 121.223 0.009 0.000 2.189 160 L HA -0.170 4.170 4.340 0.000 0.000 0.214 160 L C 2.941 179.709 176.870 -0.170 0.000 1.097 160 L CA 1.415 56.205 54.840 -0.082 0.000 0.764 160 L CB -1.143 40.845 42.059 -0.118 0.000 0.900 160 L HN 0.943 nan 8.230 nan 0.000 0.436 161 A N -0.441 122.295 122.820 -0.140 0.000 1.940 161 A HA -0.235 4.085 4.320 0.000 0.000 0.219 161 A C 1.874 179.230 177.584 -0.379 0.000 1.176 161 A CA 1.594 53.407 52.037 -0.375 0.000 0.631 161 A CB -0.733 17.928 19.000 -0.566 0.000 0.814 161 A HN 0.495 nan 8.150 nan 0.000 0.446 162 Y N -0.203 119.973 120.300 -0.207 0.000 2.511 162 Y HA 0.117 4.667 4.550 0.000 0.000 0.279 162 Y C 0.930 176.737 175.900 -0.154 0.000 1.157 162 Y CA -0.008 58.028 58.100 -0.108 0.000 1.300 162 Y CB 0.160 38.585 38.460 -0.060 0.000 1.052 162 Y HN 0.379 nan 8.280 nan 0.000 0.529 163 Q N -0.293 119.411 119.800 -0.161 0.000 2.243 163 Q HA 0.219 4.559 4.340 0.000 0.000 0.252 163 Q C -1.505 174.172 176.000 -0.537 0.000 0.909 163 Q CA -0.399 55.292 55.803 -0.185 0.000 0.922 163 Q CB 1.119 29.801 28.738 -0.093 0.000 1.215 163 Q HN 0.215 nan 8.270 nan 0.000 0.427 164 W N 0.137 121.457 121.300 0.034 0.000 2.844 164 W HA 0.609 5.269 4.660 0.000 0.000 0.340 164 W C -0.058 176.512 176.519 0.085 0.000 1.093 164 W CA -0.866 56.486 57.345 0.013 0.000 1.212 164 W CB 1.815 31.257 29.460 -0.030 0.000 1.422 164 W HN 0.677 nan 8.180 nan 0.000 0.515 165 G N 2.338 111.288 108.800 0.250 0.000 2.417 165 G HA2 0.654 4.614 3.960 0.000 0.000 0.320 165 G HA3 0.654 4.614 3.960 0.000 0.000 0.320 165 G C -1.208 173.805 174.900 0.189 0.000 1.204 165 G CA -0.811 44.415 45.100 0.211 0.000 0.923 165 G HN 0.484 nan 8.290 nan 0.000 0.466 166 I N 3.415 124.102 120.570 0.194 0.000 2.282 166 I HA 0.244 4.414 4.170 0.000 0.000 0.290 166 I C -0.141 176.033 176.117 0.095 0.000 1.090 166 I CA -0.011 61.344 61.300 0.092 0.000 1.231 166 I CB 0.301 38.299 38.000 -0.003 0.000 1.434 166 I HN 0.126 nan 8.210 nan 0.000 0.487 167 L N 7.038 128.309 121.223 0.080 0.000 2.271 167 L HA 0.643 4.983 4.340 0.000 0.000 0.265 167 L C -2.350 174.546 176.870 0.043 0.000 1.013 167 L CA -2.261 52.619 54.840 0.067 0.000 0.820 167 L CB 0.837 42.939 42.059 0.072 0.000 1.352 167 L HN 0.208 nan 8.230 nan 0.000 0.443 168 P HA 0.045 nan 4.420 nan 0.000 0.267 168 P C -2.530 174.747 177.300 -0.037 0.000 1.200 168 P CA -0.756 62.335 63.100 -0.015 0.000 0.772 168 P CB -0.403 31.286 31.700 -0.019 0.000 0.855 169 P HA 0.012 nan 4.420 nan 0.000 0.271 169 P C -0.323 176.884 177.300 -0.155 0.000 1.226 169 P CA -0.023 62.875 63.100 -0.337 0.000 0.765 169 P CB 0.040 31.229 31.700 -0.852 0.000 0.835 170 F N 4.302 124.243 119.950 -0.016 0.000 2.607 170 F HA 0.348 4.875 4.527 0.000 0.000 0.374 170 F C 0.875 176.747 175.800 0.120 0.000 1.104 170 F CA 2.035 60.081 58.000 0.076 0.000 1.296 170 F CB -0.084 38.986 39.000 0.116 0.000 1.085 170 F HN 0.762 nan 8.300 nan 0.000 0.584 171 G N 5.244 113.353 108.800 -1.153 0.000 2.302 171 G HA2 0.183 4.143 3.960 0.000 0.000 0.264 171 G HA3 0.183 4.143 3.960 0.000 0.000 0.264 171 G C -3.073 171.365 174.900 -0.769 0.000 1.335 171 G CA -0.537 43.868 45.100 -1.158 0.000 0.982 171 G HN 0.699 nan 8.290 nan 0.000 0.473 172 P HA 0.665 nan 4.420 nan 0.000 0.278 172 P C -0.437 176.694 177.300 -0.282 0.000 1.266 172 P CA 0.181 63.036 63.100 -0.408 0.000 0.807 172 P CB 1.548 33.036 31.700 -0.353 0.000 1.094 173 S N -1.443 114.148 115.700 -0.182 0.000 2.578 173 S HA 0.512 4.982 4.470 0.000 0.000 0.272 173 S C -1.304 173.244 174.600 -0.087 0.000 1.145 173 S CA -1.009 57.117 58.200 -0.124 0.000 0.835 173 S CB 1.816 64.946 63.200 -0.117 0.000 1.104 173 S HN 0.634 nan 8.310 nan 0.000 0.458 174 K N 1.164 121.527 120.400 -0.062 0.000 2.270 174 K HA 0.592 4.912 4.320 0.000 0.000 0.255 174 K C -0.924 175.654 176.600 -0.036 0.000 0.936 174 K CA -0.990 55.270 56.287 -0.045 0.000 0.809 174 K CB 1.174 33.653 32.500 -0.035 0.000 1.131 174 K HN 0.748 nan 8.250 nan 0.000 0.427 175 I N 4.902 125.454 120.570 -0.030 0.000 2.618 175 I HA -0.004 4.166 4.170 0.000 0.000 0.284 175 I C 0.156 176.262 176.117 -0.018 0.000 1.146 175 I CA -0.108 61.178 61.300 -0.023 0.000 1.425 175 I CB 0.407 38.396 38.000 -0.020 0.000 1.383 175 I HN 0.413 nan 8.210 nan 0.000 0.562 176 L N 6.943 128.157 121.223 -0.016 0.000 2.313 176 L HA 0.314 4.654 4.340 0.000 0.000 0.282 176 L C 0.130 176.994 176.870 -0.009 0.000 1.092 176 L CA -0.344 54.489 54.840 -0.012 0.000 0.831 176 L CB 0.529 42.582 42.059 -0.010 0.000 1.159 176 L HN 0.505 nan 8.230 nan 0.000 0.442 177 R N 4.102 124.597 120.500 -0.008 0.000 2.393 177 R HA 0.532 4.872 4.340 0.000 0.000 0.310 177 R C -1.831 174.466 176.300 -0.005 0.000 0.968 177 R CA -1.289 54.807 56.100 -0.007 0.000 0.867 177 R CB 0.809 31.105 30.300 -0.007 0.000 1.124 177 R HN 0.437 nan 8.270 nan 0.000 0.450 178 P HA 0.000 nan 4.420 nan 0.000 0.216 178 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 178 P CB 0.000 31.698 31.700 -0.003 0.000 0.726