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 3ew5_1_A DATA FIRST_RESID 34 DATA SEQUENCE DLILPFYKAG KVSFYQGDLD VLINFLEPDV LVNAANGDLR HVGGVARAID DATA SEQUENCE VFTGGKLTKR SKEYLKSSKA IAPGNAVLFE NVLEHLSVLN AVGPRNGDSR DATA SEQUENCE VEGKLCNVYK AIAKCDGKIL TPLISVGIFK VKLEVSLQCL LKTVTDRDLN DATA SEQUENCE VFVYTDQERV TIENFFNG 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 34 D HA 0.000 nan 4.640 nan 0.000 0.175 34 D C 0.000 176.408 176.300 0.179 0.000 2.045 34 D CA 0.000 54.131 54.000 0.219 0.000 0.868 34 D CB 0.000 40.883 40.800 0.138 0.000 0.688 35 L N 1.027 122.330 121.223 0.132 0.000 2.653 35 L HA 0.545 4.885 4.340 -0.000 0.000 0.231 35 L C 0.298 177.044 176.870 -0.206 0.000 1.153 35 L CA 0.139 54.965 54.840 -0.022 0.000 0.933 35 L CB -0.007 42.042 42.059 -0.017 0.000 1.175 35 L HN 0.057 nan 8.230 nan 0.000 0.473 36 I N 1.860 122.186 120.570 -0.408 0.000 2.382 36 I HA 0.332 4.502 4.170 -0.000 0.000 0.286 36 I C -1.115 175.061 176.117 0.099 0.000 1.002 36 I CA -0.565 60.525 61.300 -0.350 0.000 1.135 36 I CB 1.903 39.398 38.000 -0.842 0.000 1.288 36 I HN 0.020 nan 8.210 nan 0.000 0.448 37 L N 8.775 130.088 121.223 0.149 0.000 2.317 37 L HA 0.530 4.870 4.340 -0.000 0.000 0.281 37 L C -2.038 174.939 176.870 0.178 0.000 1.024 37 L CA -1.609 53.348 54.840 0.195 0.000 0.810 37 L CB 0.530 42.640 42.059 0.085 0.000 1.240 37 L HN 0.361 nan 8.230 nan 0.000 0.427 38 P HA -0.033 nan 4.420 nan 0.000 0.268 38 P C 0.414 177.624 177.300 -0.149 0.000 1.208 38 P CA -0.052 62.736 63.100 -0.520 0.000 0.777 38 P CB 0.337 31.500 31.700 -0.894 0.000 0.875 39 F N -0.211 119.716 119.950 -0.037 0.000 2.780 39 F HA 0.338 4.865 4.527 -0.000 0.000 0.299 39 F C 0.155 175.996 175.800 0.068 0.000 1.146 39 F CA -0.377 57.641 58.000 0.030 0.000 1.428 39 F CB -0.195 38.843 39.000 0.065 0.000 1.115 39 F HN 0.195 nan 8.300 nan 0.000 0.583 40 Y N 1.187 121.071 120.300 -0.692 0.000 2.424 40 Y HA 0.380 4.930 4.550 0.000 0.000 0.323 40 Y C -1.360 174.312 175.900 -0.381 0.000 1.174 40 Y CA -1.676 56.109 58.100 -0.525 0.000 1.060 40 Y CB 1.075 39.134 38.460 -0.668 0.000 1.314 40 Y HN -0.049 nan 8.280 nan 0.000 0.439 41 K N 4.373 124.575 120.400 -0.329 0.000 2.345 41 K HA 0.894 5.213 4.320 -0.000 0.000 0.255 41 K C -1.788 174.769 176.600 -0.072 0.000 0.934 41 K CA -0.628 55.601 56.287 -0.096 0.000 0.801 41 K CB 1.695 34.095 32.500 -0.166 0.000 1.137 41 K HN 0.636 nan 8.250 nan 0.000 0.424 42 A N 3.924 126.838 122.820 0.156 0.000 2.431 42 A HA 0.673 4.993 4.320 -0.000 0.000 0.318 42 A C 0.511 178.168 177.584 0.121 0.000 1.330 42 A CA 0.080 52.208 52.037 0.152 0.000 0.804 42 A CB 0.129 19.290 19.000 0.268 0.000 1.135 42 A HN 1.121 nan 8.150 nan 0.000 0.483 43 G N 2.275 111.106 108.800 0.053 0.000 2.531 43 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.274 43 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.274 43 G C 0.620 175.532 174.900 0.020 0.000 1.159 43 G CA 0.341 45.465 45.100 0.040 0.000 0.969 43 G HN 0.668 nan 8.290 nan 0.000 0.554 44 K N 0.360 120.772 120.400 0.020 0.000 2.458 44 K HA 0.380 4.700 4.320 -0.000 0.000 0.194 44 K C 0.704 177.299 176.600 -0.008 0.000 1.024 44 K CA 0.283 56.572 56.287 0.004 0.000 1.108 44 K CB 0.219 32.720 32.500 0.002 0.000 0.846 44 K HN 0.385 nan 8.250 nan 0.000 0.518 45 V N 1.686 121.602 119.914 0.004 0.000 2.394 45 V HA 0.207 4.327 4.120 -0.000 0.000 0.282 45 V C 0.037 176.079 176.094 -0.088 0.000 1.031 45 V CA -0.517 61.749 62.300 -0.056 0.000 0.881 45 V CB 1.572 33.380 31.823 -0.026 0.000 0.982 45 V HN 0.030 nan 8.190 nan 0.000 0.451 46 S N 4.833 120.407 115.700 -0.211 0.000 2.503 46 S HA 0.736 5.206 4.470 -0.000 0.000 0.301 46 S C -0.852 173.440 174.600 -0.514 0.000 1.087 46 S CA -0.374 57.665 58.200 -0.268 0.000 1.042 46 S CB 1.197 64.261 63.200 -0.226 0.000 1.043 46 S HN 0.454 nan 8.310 nan 0.000 0.489 47 F N 2.268 121.917 119.950 -0.502 0.000 2.426 47 F HA 0.484 5.011 4.527 -0.000 0.000 0.348 47 F C -0.658 174.809 175.800 -0.555 0.000 1.124 47 F CA -0.656 57.056 58.000 -0.481 0.000 1.008 47 F CB 0.903 39.463 39.000 -0.734 0.000 1.139 47 F HN 0.479 nan 8.300 nan 0.000 0.452 48 Y N 2.053 122.493 120.300 0.232 0.000 2.350 48 Y HA 0.371 4.921 4.550 -0.000 0.000 0.338 48 Y C -0.255 175.891 175.900 0.411 0.000 0.961 48 Y CA -0.948 57.358 58.100 0.344 0.000 1.100 48 Y CB 1.884 40.504 38.460 0.268 0.000 1.179 48 Y HN 0.441 nan 8.280 nan 0.000 0.454 49 Q N 3.261 123.395 119.800 0.557 0.000 2.401 49 Q HA 0.636 4.976 4.340 -0.000 0.000 0.260 49 Q C -0.905 175.223 176.000 0.213 0.000 1.034 49 Q CA -0.332 55.623 55.803 0.255 0.000 0.737 49 Q CB 0.974 29.738 28.738 0.043 0.000 1.227 49 Q HN 1.010 nan 8.270 nan 0.000 0.488 50 G N 2.366 111.326 108.800 0.266 0.000 3.021 50 G HA2 0.420 4.380 3.960 -0.000 0.000 0.290 50 G HA3 0.420 4.380 3.960 -0.000 0.000 0.290 50 G C -1.402 173.678 174.900 0.301 0.000 1.291 50 G CA -0.654 44.581 45.100 0.224 0.000 0.834 50 G HN 0.693 nan 8.290 nan 0.000 0.564 51 D N -1.225 119.321 120.400 0.243 0.000 2.277 51 D HA 0.377 5.017 4.640 -0.000 0.000 0.250 51 D C 1.389 177.830 176.300 0.234 0.000 1.032 51 D CA -0.833 53.340 54.000 0.289 0.000 0.947 51 D CB 1.998 42.916 40.800 0.196 0.000 1.159 51 D HN 0.263 nan 8.370 nan 0.000 0.460 52 L N 0.679 122.002 121.223 0.167 0.000 2.012 52 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 52 L C 1.285 178.094 176.870 -0.102 0.000 1.073 52 L CA 1.919 56.670 54.840 -0.148 0.000 0.748 52 L CB -0.405 41.475 42.059 -0.298 0.000 0.891 52 L HN 0.447 nan 8.230 nan 0.000 0.431 53 D N -0.703 119.748 120.400 0.086 0.000 2.137 53 D HA -0.229 4.411 4.640 -0.000 0.000 0.189 53 D C 2.272 178.646 176.300 0.124 0.000 0.998 53 D CA 1.981 56.098 54.000 0.196 0.000 0.839 53 D CB -0.635 40.280 40.800 0.191 0.000 0.962 53 D HN 0.203 nan 8.370 nan 0.000 0.446 54 V N 0.810 120.787 119.914 0.106 0.000 2.231 54 V HA -0.278 3.842 4.120 -0.000 0.000 0.250 54 V C 2.724 178.878 176.094 0.101 0.000 1.058 54 V CA 1.546 63.904 62.300 0.097 0.000 1.022 54 V CB -0.648 31.226 31.823 0.086 0.000 0.640 54 V HN 0.216 nan 8.190 nan 0.000 0.445 55 L N -0.882 120.387 121.223 0.077 0.000 1.990 55 L HA -0.236 4.104 4.340 -0.000 0.000 0.213 55 L C 2.365 179.216 176.870 -0.032 0.000 1.072 55 L CA 1.901 56.767 54.840 0.044 0.000 0.755 55 L CB -0.499 41.585 42.059 0.042 0.000 0.889 55 L HN 0.272 nan 8.230 nan 0.000 0.432 56 I N -0.502 120.001 120.570 -0.113 0.000 2.361 56 I HA -0.285 3.885 4.170 -0.000 0.000 0.251 56 I C 2.434 178.518 176.117 -0.055 0.000 1.133 56 I CA 0.972 62.169 61.300 -0.171 0.000 1.413 56 I CB -0.380 37.408 38.000 -0.352 0.000 1.073 56 I HN 0.407 nan 8.210 nan 0.000 0.424 57 N N 1.009 119.730 118.700 0.034 0.000 2.106 57 N HA -0.210 4.530 4.740 -0.000 0.000 0.188 57 N C 1.982 177.536 175.510 0.074 0.000 1.029 57 N CA 1.457 54.551 53.050 0.073 0.000 0.848 57 N CB -0.087 38.465 38.487 0.109 0.000 1.007 57 N HN 0.316 nan 8.380 nan 0.000 0.423 58 F N 1.457 121.379 119.950 -0.047 0.000 2.146 58 F HA 0.008 4.535 4.527 -0.000 0.000 0.298 58 F C 2.079 177.825 175.800 -0.089 0.000 1.096 58 F CA 0.925 58.889 58.000 -0.061 0.000 1.275 58 F CB -0.037 38.922 39.000 -0.069 0.000 1.008 58 F HN -0.035 nan 8.300 nan 0.000 0.480 59 L N 0.148 121.138 121.223 -0.389 0.000 2.341 59 L HA -0.019 4.321 4.340 -0.000 0.000 0.214 59 L C 0.207 176.885 176.870 -0.320 0.000 1.115 59 L CA 0.589 55.129 54.840 -0.501 0.000 0.820 59 L CB -0.796 41.053 42.059 -0.350 0.000 0.944 59 L HN 0.123 nan 8.230 nan 0.000 0.452 60 E N 0.161 120.237 120.200 -0.206 0.000 2.222 60 E HA -0.176 4.174 4.350 -0.000 0.000 0.189 60 E C -2.172 174.360 176.600 -0.114 0.000 1.415 60 E CA -0.374 55.949 56.400 -0.129 0.000 0.689 60 E CB -1.187 28.439 29.700 -0.123 0.000 1.107 60 E HN 0.365 nan 8.360 nan 0.000 0.350 61 P HA 0.089 nan 4.420 nan 0.000 0.276 61 P C -0.034 177.232 177.300 -0.057 0.000 1.252 61 P CA -0.185 62.858 63.100 -0.095 0.000 0.802 61 P CB 0.877 32.505 31.700 -0.120 0.000 1.035 62 D N -0.807 119.565 120.400 -0.046 0.000 2.431 62 D HA 0.097 4.737 4.640 -0.000 0.000 0.227 62 D C 0.126 176.403 176.300 -0.037 0.000 1.030 62 D CA 0.820 54.805 54.000 -0.025 0.000 0.897 62 D CB 0.613 41.400 40.800 -0.023 0.000 1.058 62 D HN 0.086 nan 8.370 nan 0.000 0.500 63 V N 1.952 121.833 119.914 -0.054 0.000 2.540 63 V HA 0.386 4.506 4.120 -0.000 0.000 0.302 63 V C -0.440 175.600 176.094 -0.089 0.000 1.035 63 V CA -0.843 61.419 62.300 -0.064 0.000 0.873 63 V CB 2.750 34.538 31.823 -0.059 0.000 0.992 63 V HN -0.033 nan 8.190 nan 0.000 0.428 64 L N 5.020 126.178 121.223 -0.109 0.000 2.313 64 L HA 0.685 5.025 4.340 -0.000 0.000 0.283 64 L C -0.619 176.167 176.870 -0.140 0.000 1.013 64 L CA -0.432 54.319 54.840 -0.149 0.000 0.816 64 L CB 1.754 43.692 42.059 -0.203 0.000 1.236 64 L HN 0.493 nan 8.230 nan 0.000 0.419 65 V N 4.092 123.931 119.914 -0.125 0.000 2.465 65 V HA 0.323 4.442 4.120 -0.000 0.000 0.279 65 V C -0.076 175.940 176.094 -0.130 0.000 1.045 65 V CA -0.593 61.638 62.300 -0.116 0.000 0.938 65 V CB 1.457 33.236 31.823 -0.073 0.000 0.986 65 V HN 0.746 nan 8.190 nan 0.000 0.467 66 N N 3.511 122.121 118.700 -0.150 0.000 2.408 66 N HA 0.469 5.209 4.740 -0.000 0.000 0.280 66 N C -0.159 175.275 175.510 -0.127 0.000 1.002 66 N CA -0.408 52.553 53.050 -0.149 0.000 0.907 66 N CB 1.717 40.099 38.487 -0.175 0.000 1.161 66 N HN 0.821 nan 8.380 nan 0.000 0.488 67 A N 2.827 125.575 122.820 -0.120 0.000 2.545 67 A HA 0.552 4.872 4.320 -0.000 0.000 0.297 67 A C 0.227 177.719 177.584 -0.154 0.000 1.340 67 A CA -0.293 51.660 52.037 -0.141 0.000 1.016 67 A CB -0.972 17.938 19.000 -0.151 0.000 1.122 67 A HN 0.758 nan 8.150 nan 0.000 0.537 68 A N 3.625 126.372 122.820 -0.121 0.000 2.306 68 A HA 0.640 4.960 4.320 -0.000 0.000 0.330 68 A C 0.501 178.055 177.584 -0.049 0.000 1.146 68 A CA -0.756 51.248 52.037 -0.055 0.000 0.827 68 A CB 0.387 19.363 19.000 -0.041 0.000 1.178 68 A HN 0.775 nan 8.150 nan 0.000 0.490 69 N N -0.132 118.558 118.700 -0.017 0.000 2.262 69 N HA 0.320 5.059 4.740 -0.000 0.000 0.260 69 N C 1.453 177.027 175.510 0.106 0.000 1.305 69 N CA 0.998 54.094 53.050 0.077 0.000 0.913 69 N CB 0.288 38.773 38.487 -0.003 0.000 1.116 69 N HN 0.660 nan 8.380 nan 0.000 0.512 70 G N -1.366 107.505 108.800 0.120 0.000 2.656 70 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.211 70 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.211 70 G C 0.218 175.161 174.900 0.072 0.000 1.137 70 G CA 0.325 45.477 45.100 0.086 0.000 0.802 70 G HN 0.696 nan 8.290 nan 0.000 0.527 71 D N -0.157 120.274 120.400 0.052 0.000 2.462 71 D HA 0.150 4.790 4.640 -0.000 0.000 0.221 71 D C 0.997 177.300 176.300 0.005 0.000 1.173 71 D CA -0.754 53.274 54.000 0.046 0.000 0.831 71 D CB -0.617 40.201 40.800 0.031 0.000 1.001 71 D HN 0.206 nan 8.370 nan 0.000 0.499 72 L N -0.384 120.814 121.223 -0.042 0.000 3.597 72 L HA -0.262 4.078 4.340 -0.000 0.000 0.440 72 L C -0.289 176.260 176.870 -0.536 0.000 1.277 72 L CA 0.457 55.184 54.840 -0.188 0.000 0.852 72 L CB -1.613 40.489 42.059 0.073 0.000 1.708 72 L HN 0.215 nan 8.230 nan 0.000 0.885 73 R N 0.563 120.794 120.500 -0.448 0.000 2.295 73 R HA 0.405 4.745 4.340 -0.000 0.000 0.324 73 R C 0.002 176.043 176.300 -0.432 0.000 0.968 73 R CA -0.716 55.129 56.100 -0.424 0.000 0.837 73 R CB 0.957 31.170 30.300 -0.145 0.000 1.133 73 R HN 0.173 nan 8.270 nan 0.000 0.450 74 H N 3.440 122.518 119.070 0.012 0.000 2.410 74 H HA 0.121 4.677 4.556 -0.000 0.000 0.232 74 H C 0.720 176.046 175.328 -0.004 0.000 1.535 74 H CA -0.148 55.893 56.048 -0.011 0.000 1.310 74 H CB 0.543 30.300 29.762 -0.008 0.000 1.518 74 H HN 0.283 nan 8.280 nan 0.000 0.545 75 V N -0.012 119.932 119.914 0.050 0.000 3.354 75 V HA 0.234 4.353 4.120 -0.000 0.000 0.258 75 V C 1.463 177.586 176.094 0.048 0.000 1.159 75 V CA 0.893 63.221 62.300 0.046 0.000 1.125 75 V CB 0.562 32.400 31.823 0.025 0.000 0.774 75 V HN 0.727 nan 8.190 nan 0.000 0.464 76 G N -1.874 106.949 108.800 0.038 0.000 2.634 76 G HA2 0.569 4.529 3.960 -0.000 0.000 0.309 76 G HA3 0.569 4.529 3.960 -0.000 0.000 0.309 76 G C 0.131 175.044 174.900 0.021 0.000 1.299 76 G CA 0.284 45.410 45.100 0.043 0.000 0.798 76 G HN 0.712 nan 8.290 nan 0.000 0.490 77 G N -1.479 107.355 108.800 0.057 0.000 2.581 77 G HA2 -0.113 3.846 3.960 -0.000 0.000 0.291 77 G HA3 -0.113 3.846 3.960 -0.000 0.000 0.291 77 G C 1.253 176.054 174.900 -0.164 0.000 1.277 77 G CA 1.332 46.453 45.100 0.034 0.000 0.959 77 G HN 1.544 nan 8.290 nan 0.000 0.554 78 V N 1.004 120.707 119.914 -0.352 0.000 2.548 78 V HA 0.059 4.179 4.120 -0.000 0.000 0.249 78 V C 3.313 179.259 176.094 -0.247 0.000 1.055 78 V CA 3.040 65.033 62.300 -0.510 0.000 1.065 78 V CB -1.035 30.549 31.823 -0.397 0.000 0.681 78 V HN 1.369 nan 8.190 nan 0.000 0.462 79 A N 0.557 123.288 122.820 -0.147 0.000 1.969 79 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 79 A C 2.279 179.841 177.584 -0.037 0.000 1.169 79 A CA 1.829 53.819 52.037 -0.078 0.000 0.635 79 A CB -0.442 18.581 19.000 0.039 0.000 0.810 79 A HN 0.479 nan 8.150 nan 0.000 0.445 80 R N 0.540 121.036 120.500 -0.006 0.000 2.070 80 R HA -0.046 4.294 4.340 -0.000 0.000 0.233 80 R C 2.141 178.451 176.300 0.017 0.000 1.137 80 R CA 2.139 58.260 56.100 0.035 0.000 0.945 80 R CB -1.058 29.273 30.300 0.053 0.000 0.845 80 R HN 0.346 nan 8.270 nan 0.000 0.430 81 A N 1.094 123.911 122.820 -0.005 0.000 1.842 81 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 81 A C 2.375 179.962 177.584 0.006 0.000 1.206 81 A CA 2.149 54.199 52.037 0.022 0.000 0.630 81 A CB -1.035 17.966 19.000 0.001 0.000 0.839 81 A HN 0.422 nan 8.150 nan 0.000 0.447 82 I N -0.311 120.207 120.570 -0.086 0.000 2.181 82 I HA -0.351 3.819 4.170 -0.000 0.000 0.247 82 I C 2.344 178.460 176.117 -0.001 0.000 1.081 82 I CA 2.105 63.350 61.300 -0.091 0.000 1.340 82 I CB -0.570 37.322 38.000 -0.181 0.000 1.036 82 I HN 0.453 nan 8.210 nan 0.000 0.417 83 D N 0.629 121.000 120.400 -0.049 0.000 2.084 83 D HA -0.132 4.508 4.640 -0.000 0.000 0.196 83 D C 2.159 178.475 176.300 0.026 0.000 0.985 83 D CA 1.351 55.327 54.000 -0.040 0.000 0.826 83 D CB -0.044 40.733 40.800 -0.038 0.000 0.978 83 D HN 0.106 nan 8.370 nan 0.000 0.456 84 V N 0.646 120.587 119.914 0.044 0.000 2.282 84 V HA -0.256 3.864 4.120 -0.000 0.000 0.249 84 V C 2.362 178.483 176.094 0.045 0.000 1.057 84 V CA 1.929 64.256 62.300 0.044 0.000 1.032 84 V CB -0.958 30.900 31.823 0.059 0.000 0.645 84 V HN 0.254 nan 8.190 nan 0.000 0.447 85 F N 2.320 122.245 119.950 -0.043 0.000 2.154 85 F HA -0.244 4.283 4.527 -0.000 0.000 0.301 85 F C 2.304 178.078 175.800 -0.044 0.000 1.087 85 F CA 1.927 59.898 58.000 -0.048 0.000 1.274 85 F CB -0.351 38.601 39.000 -0.079 0.000 1.009 85 F HN 0.306 nan 8.300 nan 0.000 0.485 86 T N -2.251 112.335 114.554 0.052 0.000 3.235 86 T HA 0.326 4.676 4.350 -0.000 0.000 0.251 86 T C 1.395 176.052 174.700 -0.071 0.000 1.060 86 T CA 0.264 62.348 62.100 -0.027 0.000 0.949 86 T CB -0.700 68.208 68.868 0.066 0.000 1.020 86 T HN 0.691 nan 8.240 nan 0.000 0.564 87 G N 0.766 109.511 108.800 -0.091 0.000 2.296 87 G HA2 0.021 3.981 3.960 -0.000 0.000 0.282 87 G HA3 0.021 3.981 3.960 -0.000 0.000 0.282 87 G C 1.119 176.005 174.900 -0.025 0.000 1.014 87 G CA 0.387 45.449 45.100 -0.063 0.000 0.812 87 G HN 1.845 nan 8.290 nan 0.000 0.508 88 G N -1.159 107.638 108.800 -0.006 0.000 2.179 88 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.260 88 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.260 88 G C 1.268 176.178 174.900 0.017 0.000 0.977 88 G CA 1.295 46.403 45.100 0.014 0.000 0.641 88 G HN 0.753 nan 8.290 nan 0.000 0.533 89 K N -0.495 119.908 120.400 0.005 0.000 2.152 89 K HA -0.027 4.293 4.320 -0.000 0.000 0.206 89 K C 2.487 179.103 176.600 0.025 0.000 1.048 89 K CA 1.542 57.835 56.287 0.008 0.000 0.933 89 K CB -0.222 32.278 32.500 0.001 0.000 0.721 89 K HN 0.495 nan 8.250 nan 0.000 0.447 90 L N 1.424 122.662 121.223 0.024 0.000 1.961 90 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 90 L C 2.033 178.958 176.870 0.092 0.000 1.072 90 L CA 2.085 56.944 54.840 0.033 0.000 0.749 90 L CB -1.328 40.670 42.059 -0.103 0.000 0.889 90 L HN 0.103 nan 8.230 nan 0.000 0.432 91 T N 0.409 115.023 114.554 0.100 0.000 2.624 91 T HA -0.247 4.103 4.350 -0.000 0.000 0.268 91 T C 1.887 176.665 174.700 0.131 0.000 1.041 91 T CA 1.905 64.128 62.100 0.205 0.000 1.159 91 T CB -0.307 68.673 68.868 0.186 0.000 0.863 91 T HN 0.318 nan 8.240 nan 0.000 0.434 92 K N 0.797 121.239 120.400 0.070 0.000 2.020 92 K HA -0.111 4.209 4.320 -0.000 0.000 0.212 92 K C 2.510 179.118 176.600 0.012 0.000 1.050 92 K CA 1.175 57.483 56.287 0.035 0.000 0.929 92 K CB -0.276 32.231 32.500 0.012 0.000 0.714 92 K HN 0.265 nan 8.250 nan 0.000 0.443 93 R N 0.737 121.227 120.500 -0.016 0.000 2.092 93 R HA -0.011 4.329 4.340 -0.000 0.000 0.231 93 R C 2.492 178.713 176.300 -0.133 0.000 1.119 93 R CA 1.009 57.022 56.100 -0.146 0.000 0.970 93 R CB -0.738 29.403 30.300 -0.264 0.000 0.864 93 R HN 0.183 nan 8.270 nan 0.000 0.440 94 S N 1.483 117.245 115.700 0.103 0.000 2.353 94 S HA -0.136 4.334 4.470 -0.000 0.000 0.222 94 S C 1.803 176.532 174.600 0.214 0.000 1.035 94 S CA 1.325 59.699 58.200 0.290 0.000 1.025 94 S CB -0.115 63.347 63.200 0.438 0.000 0.902 94 S HN 0.339 nan 8.310 nan 0.000 0.440 95 K N 1.400 121.881 120.400 0.135 0.000 2.015 95 K HA -0.215 4.105 4.320 -0.000 0.000 0.216 95 K C 2.132 178.772 176.600 0.066 0.000 1.052 95 K CA 1.746 58.087 56.287 0.089 0.000 0.937 95 K CB -0.537 31.997 32.500 0.056 0.000 0.719 95 K HN 0.534 nan 8.250 nan 0.000 0.446 96 E N 0.264 120.483 120.200 0.031 0.000 2.086 96 E HA -0.273 4.077 4.350 -0.000 0.000 0.200 96 E C 2.080 178.688 176.600 0.013 0.000 1.012 96 E CA 1.661 58.061 56.400 -0.000 0.000 0.812 96 E CB -0.515 29.164 29.700 -0.035 0.000 0.743 96 E HN 0.370 nan 8.360 nan 0.000 0.453 97 Y N 1.491 121.738 120.300 -0.088 0.000 2.151 97 Y HA -0.161 4.389 4.550 -0.000 0.000 0.284 97 Y C 1.685 177.594 175.900 0.016 0.000 1.166 97 Y CA 1.270 59.336 58.100 -0.056 0.000 1.163 97 Y CB -0.092 38.369 38.460 0.001 0.000 0.974 97 Y HN -0.058 nan 8.280 nan 0.000 0.511 98 L N 1.336 122.587 121.223 0.046 0.000 2.777 98 L HA 0.032 4.372 4.340 -0.000 0.000 0.244 98 L C 0.539 177.368 176.870 -0.068 0.000 1.235 98 L CA 0.712 55.537 54.840 -0.025 0.000 1.062 98 L CB -0.428 41.691 42.059 0.100 0.000 1.340 98 L HN 0.302 nan 8.230 nan 0.000 0.439 99 K N -1.370 118.964 120.400 -0.110 0.000 2.517 99 K HA 0.148 4.468 4.320 -0.000 0.000 0.210 99 K C 0.942 177.481 176.600 -0.101 0.000 1.166 99 K CA 0.210 56.450 56.287 -0.077 0.000 1.030 99 K CB 0.921 33.393 32.500 -0.047 0.000 0.974 99 K HN 0.181 nan 8.250 nan 0.000 0.585 100 S N -1.009 114.590 115.700 -0.169 0.000 2.998 100 S HA 0.259 4.729 4.470 -0.000 0.000 0.256 100 S C -0.139 174.322 174.600 -0.231 0.000 0.970 100 S CA -0.541 57.564 58.200 -0.159 0.000 1.238 100 S CB 0.640 63.763 63.200 -0.129 0.000 1.170 100 S HN -0.058 nan 8.310 nan 0.000 0.663 101 S N 2.101 117.600 115.700 -0.335 0.000 2.536 101 S HA 0.476 4.946 4.470 -0.000 0.000 0.271 101 S C -0.957 173.507 174.600 -0.227 0.000 1.134 101 S CA -1.142 56.824 58.200 -0.390 0.000 0.897 101 S CB 1.849 64.484 63.200 -0.941 0.000 1.094 101 S HN 0.566 nan 8.310 nan 0.000 0.473 102 K N 1.254 121.598 120.400 -0.094 0.000 2.355 102 K HA 0.620 4.940 4.320 -0.000 0.000 0.270 102 K C 0.460 177.096 176.600 0.060 0.000 1.003 102 K CA -0.476 55.804 56.287 -0.012 0.000 0.957 102 K CB 0.374 32.880 32.500 0.010 0.000 0.939 102 K HN 0.562 nan 8.250 nan 0.000 0.482 103 A N 3.607 126.467 122.820 0.067 0.000 2.504 103 A HA 0.161 4.481 4.320 -0.000 0.000 0.242 103 A C 0.152 177.802 177.584 0.110 0.000 1.100 103 A CA -0.221 51.880 52.037 0.107 0.000 0.786 103 A CB -0.195 18.846 19.000 0.068 0.000 1.050 103 A HN 0.744 nan 8.150 nan 0.000 0.512 104 I N 0.510 121.144 120.570 0.106 0.000 2.354 104 I HA 0.433 4.603 4.170 -0.000 0.000 0.292 104 I C 0.686 176.832 176.117 0.048 0.000 0.989 104 I CA -0.262 61.087 61.300 0.081 0.000 1.188 104 I CB 1.521 39.560 38.000 0.066 0.000 1.342 104 I HN 0.650 nan 8.210 nan 0.000 0.457 105 A N 8.492 131.332 122.820 0.034 0.000 2.451 105 A HA 0.438 4.758 4.320 -0.000 0.000 0.266 105 A C -2.283 175.306 177.584 0.008 0.000 1.119 105 A CA -1.235 50.811 52.037 0.016 0.000 0.786 105 A CB -0.613 18.394 19.000 0.011 0.000 1.061 105 A HN 0.411 nan 8.150 nan 0.000 0.503 106 P HA 0.089 nan 4.420 nan 0.000 0.265 106 P C 1.127 178.421 177.300 -0.010 0.000 1.167 106 P CA 2.150 65.250 63.100 -0.001 0.000 0.760 106 P CB 0.423 32.104 31.700 -0.033 0.000 0.783 107 G N 0.766 109.556 108.800 -0.018 0.000 2.179 107 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.220 107 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.220 107 G C 0.140 175.024 174.900 -0.027 0.000 0.990 107 G CA -0.388 44.698 45.100 -0.024 0.000 0.646 107 G HN 0.600 nan 8.290 nan 0.000 0.517 108 N N -0.135 118.549 118.700 -0.026 0.000 2.629 108 N HA 0.816 5.556 4.740 -0.000 0.000 0.279 108 N C -0.557 174.922 175.510 -0.051 0.000 1.344 108 N CA 0.193 53.226 53.050 -0.029 0.000 0.789 108 N CB 2.065 40.547 38.487 -0.007 0.000 1.508 108 N HN 1.000 nan 8.380 nan 0.000 0.516 109 A N 0.234 123.019 122.820 -0.059 0.000 2.520 109 A HA 0.625 4.945 4.320 -0.000 0.000 0.298 109 A C -1.247 176.270 177.584 -0.111 0.000 1.051 109 A CA -0.535 51.441 52.037 -0.102 0.000 0.690 109 A CB 1.060 19.992 19.000 -0.113 0.000 1.281 109 A HN 0.266 nan 8.150 nan 0.000 0.402 110 V N 1.639 121.433 119.914 -0.199 0.000 2.628 110 V HA 0.637 4.757 4.120 -0.000 0.000 0.306 110 V C -0.521 175.365 176.094 -0.346 0.000 1.045 110 V CA -0.669 61.502 62.300 -0.215 0.000 0.905 110 V CB 1.499 33.171 31.823 -0.252 0.000 0.997 110 V HN 0.873 nan 8.190 nan 0.000 0.436 111 L N 4.312 125.427 121.223 -0.179 0.000 2.295 111 L HA 0.644 4.984 4.340 -0.000 0.000 0.285 111 L C -1.094 175.801 176.870 0.043 0.000 1.035 111 L CA 0.131 54.880 54.840 -0.151 0.000 0.806 111 L CB 0.862 42.887 42.059 -0.057 0.000 1.214 111 L HN 0.456 nan 8.230 nan 0.000 0.426 112 F N 3.420 123.310 119.950 -0.100 0.000 2.361 112 F HA 0.411 4.938 4.527 -0.000 0.000 0.364 112 F C 0.615 176.382 175.800 -0.054 0.000 1.120 112 F CA -1.020 56.933 58.000 -0.078 0.000 1.102 112 F CB 0.474 39.423 39.000 -0.086 0.000 1.183 112 F HN 0.510 nan 8.300 nan 0.000 0.476 113 E N 2.975 123.263 120.200 0.147 0.000 2.360 113 E HA 0.050 4.400 4.350 -0.000 0.000 0.269 113 E C 0.319 176.944 176.600 0.042 0.000 1.022 113 E CA -0.062 56.374 56.400 0.059 0.000 0.887 113 E CB 0.258 29.973 29.700 0.025 0.000 0.990 113 E HN 0.521 nan 8.360 nan 0.000 0.426 114 N N 1.590 120.303 118.700 0.021 0.000 2.740 114 N HA -0.199 4.541 4.740 -0.000 0.000 0.248 114 N C 0.781 176.313 175.510 0.037 0.000 1.062 114 N CA 0.120 53.180 53.050 0.017 0.000 0.704 114 N CB -0.728 37.755 38.487 -0.006 0.000 0.968 114 N HN 0.233 nan 8.380 nan 0.000 0.547 115 V N -0.508 119.442 119.914 0.060 0.000 2.324 115 V HA -0.193 3.927 4.120 -0.000 0.000 0.250 115 V C 1.573 177.696 176.094 0.048 0.000 1.060 115 V CA 1.877 64.216 62.300 0.065 0.000 1.042 115 V CB -0.115 31.766 31.823 0.097 0.000 0.650 115 V HN 0.303 nan 8.190 nan 0.000 0.450 116 L N -0.870 120.389 121.223 0.061 0.000 2.304 116 L HA 0.503 4.843 4.340 -0.000 0.000 0.268 116 L C 0.058 176.968 176.870 0.067 0.000 1.010 116 L CA -0.995 53.877 54.840 0.053 0.000 0.813 116 L CB 1.122 43.223 42.059 0.070 0.000 1.315 116 L HN -0.024 nan 8.230 nan 0.000 0.445 117 E N 0.027 120.269 120.200 0.071 0.000 2.529 117 E HA -0.097 4.253 4.350 -0.000 0.000 0.259 117 E C -0.140 176.581 176.600 0.201 0.000 0.966 117 E CA 0.694 57.167 56.400 0.123 0.000 0.937 117 E CB -0.048 29.719 29.700 0.111 0.000 0.923 117 E HN 0.516 nan 8.360 nan 0.000 0.468 118 H N 0.336 119.411 119.070 0.009 0.000 3.010 118 H HA -0.230 4.326 4.556 -0.000 0.000 0.272 118 H C -0.940 174.392 175.328 0.006 0.000 1.151 118 H CA 1.113 57.164 56.048 0.005 0.000 1.159 118 H CB -1.289 28.473 29.762 0.000 0.000 1.295 118 H HN 0.265 nan 8.280 nan 0.000 0.344 119 L N 0.638 121.915 121.223 0.091 0.000 2.372 119 L HA 0.609 4.948 4.340 -0.000 0.000 0.274 119 L C -0.445 176.444 176.870 0.032 0.000 0.988 119 L CA -0.210 54.665 54.840 0.058 0.000 0.833 119 L CB 1.914 44.028 42.059 0.091 0.000 1.236 119 L HN 0.076 nan 8.230 nan 0.000 0.410 120 S N 3.148 118.849 115.700 0.002 0.000 2.578 120 S HA 0.833 5.303 4.470 -0.000 0.000 0.301 120 S C -0.885 173.699 174.600 -0.028 0.000 1.091 120 S CA -0.624 57.578 58.200 0.002 0.000 1.032 120 S CB 2.078 65.272 63.200 -0.011 0.000 1.064 120 S HN 0.384 nan 8.310 nan 0.000 0.508 121 V N 3.354 123.251 119.914 -0.029 0.000 2.448 121 V HA 0.451 4.571 4.120 -0.000 0.000 0.295 121 V C -0.894 175.077 176.094 -0.205 0.000 1.025 121 V CA -0.903 61.331 62.300 -0.109 0.000 0.859 121 V CB 1.070 32.830 31.823 -0.104 0.000 0.988 121 V HN 0.716 nan 8.190 nan 0.000 0.431 122 L N 2.881 123.980 121.223 -0.207 0.000 2.282 122 L HA 0.645 4.985 4.340 -0.000 0.000 0.288 122 L C -0.070 176.626 176.870 -0.292 0.000 1.033 122 L CA -0.368 54.304 54.840 -0.280 0.000 0.807 122 L CB 0.838 42.779 42.059 -0.198 0.000 1.209 122 L HN 0.438 nan 8.230 nan 0.000 0.423 123 N N 3.348 121.803 118.700 -0.409 0.000 2.401 123 N HA 0.470 5.210 4.740 -0.000 0.000 0.255 123 N C -0.641 174.737 175.510 -0.219 0.000 1.110 123 N CA -0.067 52.800 53.050 -0.305 0.000 0.949 123 N CB 1.677 39.940 38.487 -0.374 0.000 1.110 123 N HN 0.915 nan 8.380 nan 0.000 0.490 124 A N 2.760 125.484 122.820 -0.160 0.000 2.258 124 A HA 0.421 4.741 4.320 -0.000 0.000 0.316 124 A C 0.120 177.652 177.584 -0.087 0.000 1.279 124 A CA -0.705 51.255 52.037 -0.129 0.000 0.876 124 A CB 0.624 19.536 19.000 -0.148 0.000 1.170 124 A HN 0.402 nan 8.150 nan 0.000 0.520 125 V N 2.814 122.704 119.914 -0.041 0.000 2.461 125 V HA 0.573 4.693 4.120 -0.000 0.000 0.275 125 V C 1.071 177.197 176.094 0.053 0.000 1.047 125 V CA 0.149 62.477 62.300 0.046 0.000 0.955 125 V CB 0.892 32.753 31.823 0.064 0.000 0.988 125 V HN 1.011 nan 8.190 nan 0.000 0.471 126 G N 5.176 114.066 108.800 0.149 0.000 2.491 126 G HA2 0.691 4.651 3.960 -0.000 0.000 0.327 126 G HA3 0.691 4.651 3.960 -0.000 0.000 0.327 126 G C -2.849 172.147 174.900 0.159 0.000 1.189 126 G CA -1.689 43.480 45.100 0.116 0.000 0.956 126 G HN 0.550 nan 8.290 nan 0.000 0.491 127 P HA 0.160 nan 4.420 nan 0.000 0.271 127 P C -0.298 176.926 177.300 -0.127 0.000 1.218 127 P CA -0.083 62.980 63.100 -0.061 0.000 0.780 127 P CB 1.029 32.712 31.700 -0.029 0.000 0.901 128 R N 1.634 121.924 120.500 -0.350 0.000 2.459 128 R HA 0.173 4.513 4.340 -0.000 0.000 0.281 128 R C 0.702 176.924 176.300 -0.130 0.000 1.050 128 R CA -0.632 55.253 56.100 -0.358 0.000 1.055 128 R CB 0.177 30.181 30.300 -0.494 0.000 1.045 128 R HN 0.456 nan 8.270 nan 0.000 0.495 129 N N 0.841 119.512 118.700 -0.048 0.000 2.414 129 N HA -0.036 4.704 4.740 -0.000 0.000 0.268 129 N C 0.278 175.768 175.510 -0.032 0.000 1.286 129 N CA 1.461 54.502 53.050 -0.015 0.000 0.896 129 N CB 0.342 38.838 38.487 0.015 0.000 1.093 129 N HN 0.775 nan 8.380 nan 0.000 0.480 130 G N 1.926 110.710 108.800 -0.027 0.000 2.255 130 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.239 130 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.239 130 G C -0.623 174.252 174.900 -0.042 0.000 1.083 130 G CA -0.003 45.080 45.100 -0.028 0.000 0.826 130 G HN 0.683 nan 8.290 nan 0.000 0.493 131 D N -0.179 120.191 120.400 -0.050 0.000 2.567 131 D HA 0.701 5.341 4.640 -0.000 0.000 0.275 131 D C 1.126 177.406 176.300 -0.033 0.000 1.195 131 D CA 0.314 54.283 54.000 -0.052 0.000 1.087 131 D CB 0.643 41.400 40.800 -0.071 0.000 1.165 131 D HN 0.504 nan 8.370 nan 0.000 0.609 132 S N -0.970 114.712 115.700 -0.029 0.000 2.610 132 S HA 0.369 4.839 4.470 -0.000 0.000 0.273 132 S C 0.337 174.928 174.600 -0.014 0.000 1.274 132 S CA -0.722 57.467 58.200 -0.018 0.000 1.023 132 S CB 1.035 64.226 63.200 -0.015 0.000 0.962 132 S HN 0.478 nan 8.310 nan 0.000 0.523 133 R N 0.378 120.874 120.500 -0.006 0.000 3.484 133 R HA -0.151 4.189 4.340 -0.000 0.000 0.260 133 R C 0.952 177.253 176.300 0.001 0.000 1.053 133 R CA 0.577 56.677 56.100 0.000 0.000 0.703 133 R CB -2.209 28.092 30.300 0.001 0.000 1.089 133 R HN 0.599 nan 8.270 nan 0.000 0.459 134 V N -0.187 119.727 119.914 -0.001 0.000 2.311 134 V HA -0.395 3.725 4.120 -0.000 0.000 0.259 134 V C 2.379 178.484 176.094 0.018 0.000 1.086 134 V CA 2.615 64.917 62.300 0.003 0.000 1.078 134 V CB -0.301 31.526 31.823 0.006 0.000 0.668 134 V HN 0.594 nan 8.190 nan 0.000 0.452 135 E N -0.512 119.702 120.200 0.023 0.000 2.051 135 E HA -0.091 4.259 4.350 -0.000 0.000 0.189 135 E C 2.225 178.848 176.600 0.040 0.000 0.979 135 E CA 1.085 57.507 56.400 0.037 0.000 0.803 135 E CB -0.403 29.318 29.700 0.035 0.000 0.761 135 E HN 0.572 nan 8.360 nan 0.000 0.451 136 G N 0.474 109.291 108.800 0.027 0.000 2.511 136 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.217 136 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.217 136 G C 1.343 176.255 174.900 0.020 0.000 1.133 136 G CA 0.298 45.413 45.100 0.026 0.000 0.792 136 G HN 0.116 nan 8.290 nan 0.000 0.539 137 K N -0.455 119.951 120.400 0.011 0.000 1.980 137 K HA 0.063 4.383 4.320 -0.000 0.000 0.208 137 K C 2.312 178.906 176.600 -0.011 0.000 1.043 137 K CA 0.559 56.845 56.287 -0.003 0.000 0.938 137 K CB -0.418 32.075 32.500 -0.010 0.000 0.724 137 K HN 0.097 nan 8.250 nan 0.000 0.438 138 L N 1.734 122.955 121.223 -0.003 0.000 2.030 138 L HA -0.343 3.996 4.340 -0.000 0.000 0.222 138 L C 2.546 179.432 176.870 0.026 0.000 1.082 138 L CA 1.726 56.555 54.840 -0.018 0.000 0.785 138 L CB -0.891 41.211 42.059 0.071 0.000 0.895 138 L HN 0.350 nan 8.230 nan 0.000 0.439 139 C N -1.037 118.321 119.300 0.096 0.000 2.413 139 C HA -0.187 4.273 4.460 -0.000 0.000 0.276 139 C C 2.663 177.706 174.990 0.088 0.000 1.248 139 C CA 1.079 60.179 59.018 0.137 0.000 1.742 139 C CB -1.257 26.541 27.740 0.096 0.000 2.017 139 C HN 0.589 nan 8.230 nan 0.000 0.481 140 N N 0.452 119.171 118.700 0.031 0.000 2.084 140 N HA -0.126 4.614 4.740 -0.000 0.000 0.190 140 N C 1.709 177.209 175.510 -0.016 0.000 1.030 140 N CA 1.432 54.489 53.050 0.012 0.000 0.849 140 N CB -0.163 38.325 38.487 0.001 0.000 1.012 140 N HN 0.316 nan 8.380 nan 0.000 0.423 141 V N 1.388 121.255 119.914 -0.079 0.000 2.218 141 V HA -0.309 3.811 4.120 -0.000 0.000 0.251 141 V C 1.882 177.891 176.094 -0.142 0.000 1.057 141 V CA 1.917 64.116 62.300 -0.168 0.000 1.022 141 V CB -0.995 30.638 31.823 -0.316 0.000 0.645 141 V HN 0.293 nan 8.190 nan 0.000 0.451 142 Y N 0.269 120.566 120.300 -0.005 0.000 2.228 142 Y HA -0.292 4.257 4.550 -0.000 0.000 0.285 142 Y C 2.434 178.329 175.900 -0.009 0.000 1.178 142 Y CA 1.997 60.092 58.100 -0.008 0.000 1.202 142 Y CB -0.717 37.741 38.460 -0.003 0.000 0.974 142 Y HN 0.222 nan 8.280 nan 0.000 0.527 143 K N -0.250 120.222 120.400 0.120 0.000 2.057 143 K HA -0.142 4.177 4.320 -0.000 0.000 0.207 143 K C 2.362 178.985 176.600 0.037 0.000 1.049 143 K CA 1.151 57.479 56.287 0.069 0.000 0.931 143 K CB -0.373 32.156 32.500 0.048 0.000 0.714 143 K HN 0.257 nan 8.250 nan 0.000 0.440 144 A N 1.131 123.959 122.820 0.013 0.000 1.858 144 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 144 A C 2.081 179.661 177.584 -0.006 0.000 1.190 144 A CA 1.612 53.644 52.037 -0.008 0.000 0.617 144 A CB -0.765 18.215 19.000 -0.034 0.000 0.827 144 A HN 0.271 nan 8.150 nan 0.000 0.443 145 I N -0.054 120.515 120.570 -0.002 0.000 2.181 145 I HA -0.396 3.774 4.170 -0.000 0.000 0.247 145 I C 2.961 179.092 176.117 0.023 0.000 1.081 145 I CA 1.454 62.761 61.300 0.012 0.000 1.340 145 I CB -0.621 37.415 38.000 0.060 0.000 1.036 145 I HN 0.411 nan 8.210 nan 0.000 0.417 146 A N 1.210 124.055 122.820 0.042 0.000 1.908 146 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 146 A C 2.258 179.850 177.584 0.013 0.000 1.181 146 A CA 1.714 53.769 52.037 0.030 0.000 0.627 146 A CB -0.469 18.555 19.000 0.039 0.000 0.818 146 A HN 0.446 nan 8.150 nan 0.000 0.445 147 K N -0.808 119.598 120.400 0.009 0.000 2.288 147 K HA -0.004 4.316 4.320 -0.000 0.000 0.201 147 K C 0.581 177.178 176.600 -0.005 0.000 1.048 147 K CA 0.311 56.600 56.287 0.002 0.000 0.956 147 K CB -0.734 31.767 32.500 0.002 0.000 0.746 147 K HN 0.460 nan 8.250 nan 0.000 0.461 148 C N 2.989 122.283 119.300 -0.010 0.000 2.692 148 C HA 0.003 4.463 4.460 -0.000 0.000 0.409 148 C C 0.457 175.437 174.990 -0.017 0.000 1.284 148 C CA -0.295 58.712 59.018 -0.018 0.000 1.909 148 C CB -0.227 27.497 27.740 -0.027 0.000 2.713 148 C HN 0.378 nan 8.230 nan 0.000 0.649 149 D N 0.847 121.235 120.400 -0.020 0.000 2.168 149 D HA 0.594 5.234 4.640 -0.000 0.000 0.246 149 D C 0.474 176.761 176.300 -0.023 0.000 1.050 149 D CA 1.076 55.065 54.000 -0.019 0.000 0.857 149 D CB 1.418 42.207 40.800 -0.018 0.000 1.169 149 D HN 1.069 nan 8.370 nan 0.000 0.453 150 G N 1.322 110.109 108.800 -0.021 0.000 2.466 150 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.316 150 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.316 150 G C -0.594 174.289 174.900 -0.028 0.000 1.270 150 G CA -0.850 44.236 45.100 -0.023 0.000 0.982 150 G HN 0.572 nan 8.290 nan 0.000 0.506 151 K N -0.096 120.283 120.400 -0.035 0.000 2.249 151 K HA 0.653 4.973 4.320 -0.000 0.000 0.280 151 K C 0.206 176.776 176.600 -0.050 0.000 1.033 151 K CA -0.384 55.876 56.287 -0.044 0.000 0.946 151 K CB 0.307 32.770 32.500 -0.061 0.000 1.005 151 K HN 0.462 nan 8.250 nan 0.000 0.469 152 I N 4.882 125.425 120.570 -0.045 0.000 2.530 152 I HA 0.342 4.512 4.170 -0.000 0.000 0.297 152 I C -1.100 174.988 176.117 -0.049 0.000 1.011 152 I CA -1.348 59.924 61.300 -0.047 0.000 1.107 152 I CB 1.702 39.683 38.000 -0.032 0.000 1.285 152 I HN 0.501 nan 8.210 nan 0.000 0.436 153 L N 5.218 126.402 121.223 -0.065 0.000 2.376 153 L HA 0.644 4.984 4.340 -0.000 0.000 0.275 153 L C -0.594 176.249 176.870 -0.046 0.000 0.987 153 L CA 0.201 55.009 54.840 -0.053 0.000 0.828 153 L CB 1.915 43.908 42.059 -0.110 0.000 1.249 153 L HN 0.668 nan 8.230 nan 0.000 0.409 154 T N 5.883 120.448 114.554 0.018 0.000 2.933 154 T HA 0.718 5.068 4.350 -0.000 0.000 0.305 154 T C -2.960 171.817 174.700 0.127 0.000 1.092 154 T CA -1.607 60.517 62.100 0.039 0.000 1.008 154 T CB 1.907 70.802 68.868 0.045 0.000 1.102 154 T HN 0.449 nan 8.240 nan 0.000 0.469 155 P HA 0.331 nan 4.420 nan 0.000 0.276 155 P C -0.628 176.758 177.300 0.143 0.000 1.261 155 P CA -0.760 62.455 63.100 0.193 0.000 0.800 155 P CB 0.515 32.299 31.700 0.140 0.000 1.066 156 L N 1.484 122.793 121.223 0.144 0.000 2.410 156 L HA 0.188 4.528 4.340 -0.000 0.000 0.273 156 L C 0.476 177.423 176.870 0.128 0.000 1.152 156 L CA -0.336 54.604 54.840 0.168 0.000 0.855 156 L CB -0.747 41.398 42.059 0.144 0.000 1.129 156 L HN 0.266 nan 8.230 nan 0.000 0.463 157 I N 3.499 124.168 120.570 0.165 0.000 2.581 157 I HA 0.142 4.311 4.170 -0.000 0.000 0.288 157 I C 0.754 176.882 176.117 0.019 0.000 1.047 157 I CA 0.482 61.779 61.300 -0.004 0.000 1.374 157 I CB 1.077 38.923 38.000 -0.256 0.000 1.423 157 I HN 0.855 nan 8.210 nan 0.000 0.549 158 S N 3.258 118.958 115.700 0.000 0.000 3.348 158 S HA -0.169 4.301 4.470 -0.000 0.000 0.366 158 S C 0.308 174.980 174.600 0.120 0.000 0.953 158 S CA 0.811 59.075 58.200 0.107 0.000 1.255 158 S CB -1.986 61.407 63.200 0.323 0.000 0.906 158 S HN 0.555 nan 8.310 nan 0.000 0.495 159 V N -0.008 119.939 119.914 0.055 0.000 3.159 159 V HA 0.475 4.595 4.120 -0.000 0.000 0.333 159 V C 1.525 177.652 176.094 0.054 0.000 1.424 159 V CA 0.446 62.785 62.300 0.066 0.000 1.125 159 V CB 0.353 32.211 31.823 0.059 0.000 1.075 159 V HN 0.804 nan 8.190 nan 0.000 0.482 160 G N -0.147 108.670 108.800 0.029 0.000 2.930 160 G HA2 0.195 4.154 3.960 -0.000 0.000 0.209 160 G HA3 0.195 4.154 3.960 -0.000 0.000 0.209 160 G C 0.867 175.801 174.900 0.058 0.000 2.018 160 G CA 0.003 45.120 45.100 0.028 0.000 0.751 160 G HN 0.183 nan 8.290 nan 0.000 0.770 161 I N 0.822 121.411 120.570 0.032 0.000 2.830 161 I HA 0.065 4.235 4.170 -0.000 0.000 0.263 161 I C 1.951 178.240 176.117 0.286 0.000 1.230 161 I CA 0.447 61.812 61.300 0.109 0.000 1.480 161 I CB 0.002 38.046 38.000 0.073 0.000 1.095 161 I HN 0.068 nan 8.210 nan 0.000 0.455 162 F N 1.432 121.391 119.950 0.014 0.000 2.502 162 F HA -0.057 4.470 4.527 -0.000 0.000 0.298 162 F C 1.383 177.189 175.800 0.009 0.000 1.111 162 F CA 0.255 58.260 58.000 0.007 0.000 1.445 162 F CB -0.454 38.546 39.000 0.000 0.000 1.081 162 F HN 0.026 nan 8.300 nan 0.000 0.558 163 K N -1.017 119.504 120.400 0.202 0.000 3.341 163 K HA -0.161 4.159 4.320 -0.000 0.000 0.305 163 K C -0.268 176.385 176.600 0.087 0.000 1.270 163 K CA 0.321 56.675 56.287 0.112 0.000 0.897 163 K CB -2.605 29.946 32.500 0.084 0.000 1.264 163 K HN 0.094 nan 8.250 nan 0.000 0.468 164 V N 1.939 121.916 119.914 0.105 0.000 2.614 164 V HA 0.061 4.181 4.120 -0.000 0.000 0.291 164 V C 1.296 177.424 176.094 0.057 0.000 1.049 164 V CA -0.174 62.170 62.300 0.073 0.000 1.038 164 V CB 0.997 32.870 31.823 0.083 0.000 0.980 164 V HN 0.080 nan 8.190 nan 0.000 0.481 165 K N 2.969 123.392 120.400 0.040 0.000 2.382 165 K HA 0.146 4.465 4.320 -0.000 0.000 0.275 165 K C 1.043 177.652 176.600 0.014 0.000 1.009 165 K CA -0.215 56.089 56.287 0.028 0.000 0.970 165 K CB 0.813 33.328 32.500 0.025 0.000 0.934 165 K HN 0.562 nan 8.250 nan 0.000 0.479 166 L N 2.913 124.134 121.223 -0.003 0.000 2.012 166 L HA -0.258 4.082 4.340 -0.000 0.000 0.210 166 L C 1.590 178.384 176.870 -0.128 0.000 1.073 166 L CA 1.693 56.506 54.840 -0.045 0.000 0.748 166 L CB -0.072 41.959 42.059 -0.047 0.000 0.891 166 L HN 0.646 nan 8.230 nan 0.000 0.431 167 E N -0.551 119.595 120.200 -0.091 0.000 2.169 167 E HA -0.263 4.087 4.350 -0.000 0.000 0.202 167 E C 2.012 178.548 176.600 -0.108 0.000 1.016 167 E CA 1.795 58.145 56.400 -0.083 0.000 0.817 167 E CB -0.554 29.223 29.700 0.128 0.000 0.736 167 E HN 0.415 nan 8.360 nan 0.000 0.462 168 V N -0.272 119.621 119.914 -0.036 0.000 2.346 168 V HA -0.187 3.933 4.120 -0.000 0.000 0.244 168 V C 2.301 178.391 176.094 -0.007 0.000 1.037 168 V CA 1.715 64.016 62.300 0.002 0.000 1.029 168 V CB -0.537 31.304 31.823 0.030 0.000 0.663 168 V HN 0.282 nan 8.190 nan 0.000 0.454 169 S N -0.469 115.234 115.700 0.006 0.000 2.356 169 S HA -0.140 4.329 4.470 -0.000 0.000 0.223 169 S C 2.026 176.608 174.600 -0.029 0.000 1.032 169 S CA 1.640 59.904 58.200 0.106 0.000 1.005 169 S CB -0.329 62.954 63.200 0.139 0.000 0.867 169 S HN 0.465 nan 8.310 nan 0.000 0.449 170 L N 1.057 122.154 121.223 -0.210 0.000 2.012 170 L HA -0.167 4.172 4.340 -0.000 0.000 0.210 170 L C 2.766 179.409 176.870 -0.378 0.000 1.073 170 L CA 2.090 56.696 54.840 -0.390 0.000 0.748 170 L CB -0.520 41.071 42.059 -0.780 0.000 0.891 170 L HN 0.388 nan 8.230 nan 0.000 0.431 171 Q N -0.532 119.075 119.800 -0.323 0.000 2.061 171 Q HA -0.228 4.112 4.340 -0.000 0.000 0.204 171 Q C 2.293 178.262 176.000 -0.053 0.000 0.984 171 Q CA 2.469 58.219 55.803 -0.089 0.000 0.846 171 Q CB -0.841 27.930 28.738 0.055 0.000 0.902 171 Q HN 0.595 nan 8.270 nan 0.000 0.421 172 C N -0.346 118.933 119.300 -0.035 0.000 2.388 172 C HA -0.191 4.269 4.460 -0.000 0.000 0.277 172 C C 2.676 177.584 174.990 -0.137 0.000 1.210 172 C CA 1.113 60.141 59.018 0.016 0.000 1.743 172 C CB -1.413 26.441 27.740 0.189 0.000 2.047 172 C HN 0.721 nan 8.230 nan 0.000 0.458 173 L N 0.255 121.154 121.223 -0.540 0.000 1.970 173 L HA -0.113 4.227 4.340 -0.000 0.000 0.212 173 L C 2.295 178.943 176.870 -0.372 0.000 1.071 173 L CA 1.837 56.079 54.840 -0.997 0.000 0.751 173 L CB -0.916 40.327 42.059 -1.359 0.000 0.889 173 L HN 0.198 nan 8.230 nan 0.000 0.432 174 L N 0.153 121.241 121.223 -0.226 0.000 2.051 174 L HA -0.290 4.050 4.340 -0.000 0.000 0.214 174 L C 2.603 179.466 176.870 -0.011 0.000 1.076 174 L CA 1.957 56.771 54.840 -0.043 0.000 0.758 174 L CB -1.082 40.998 42.059 0.034 0.000 0.890 174 L HN 0.457 nan 8.230 nan 0.000 0.433 175 K N -1.978 118.408 120.400 -0.023 0.000 2.116 175 K HA -0.072 4.248 4.320 -0.000 0.000 0.203 175 K C 1.826 178.431 176.600 0.009 0.000 1.052 175 K CA 1.418 57.712 56.287 0.011 0.000 0.952 175 K CB 0.148 32.662 32.500 0.023 0.000 0.729 175 K HN 0.321 nan 8.250 nan 0.000 0.446 176 T N 0.094 114.645 114.554 -0.005 0.000 2.896 176 T HA -0.054 4.296 4.350 -0.000 0.000 0.263 176 T C 0.698 175.410 174.700 0.020 0.000 1.050 176 T CA 0.770 62.886 62.100 0.026 0.000 1.140 176 T CB 0.284 69.199 68.868 0.079 0.000 0.877 176 T HN 0.032 nan 8.240 nan 0.000 0.457 177 V N 3.642 123.551 119.914 -0.009 0.000 2.204 177 V HA 0.348 4.468 4.120 -0.000 0.000 0.264 177 V C 1.151 177.244 176.094 -0.001 0.000 1.106 177 V CA 0.040 62.340 62.300 0.000 0.000 0.947 177 V CB 0.019 31.838 31.823 -0.008 0.000 1.164 177 V HN 0.527 nan 8.190 nan 0.000 0.461 178 T N 0.341 114.901 114.554 0.011 0.000 3.065 178 T HA 0.191 4.541 4.350 -0.000 0.000 0.252 178 T C 0.488 175.198 174.700 0.016 0.000 1.099 178 T CA 0.733 62.843 62.100 0.017 0.000 1.063 178 T CB -0.000 68.881 68.868 0.022 0.000 0.948 178 T HN 0.598 nan 8.240 nan 0.000 0.506 179 D N 0.310 120.717 120.400 0.012 0.000 2.429 179 D HA 0.473 5.113 4.640 -0.000 0.000 0.255 179 D C -0.771 175.532 176.300 0.006 0.000 1.257 179 D CA -0.459 53.547 54.000 0.010 0.000 0.890 179 D CB 0.678 41.484 40.800 0.011 0.000 1.267 179 D HN 0.258 nan 8.370 nan 0.000 0.521 180 R N 1.533 122.035 120.500 0.002 0.000 2.907 180 R HA 0.249 4.589 4.340 -0.000 0.000 0.246 180 R C -1.859 174.437 176.300 -0.007 0.000 1.082 180 R CA -0.499 55.600 56.100 -0.002 0.000 1.003 180 R CB 0.697 30.996 30.300 -0.001 0.000 1.261 180 R HN 0.001 nan 8.270 nan 0.000 0.474 181 D N 3.353 123.747 120.400 -0.009 0.000 2.390 181 D HA 0.335 4.975 4.640 -0.000 0.000 0.249 181 D C -0.544 175.743 176.300 -0.020 0.000 1.144 181 D CA 0.248 54.240 54.000 -0.012 0.000 0.880 181 D CB 1.314 42.109 40.800 -0.009 0.000 1.182 181 D HN 0.340 nan 8.370 nan 0.000 0.451 182 L N 2.447 123.649 121.223 -0.035 0.000 2.472 182 L HA 0.340 4.679 4.340 -0.000 0.000 0.260 182 L C -1.586 175.242 176.870 -0.070 0.000 0.963 182 L CA -0.622 54.188 54.840 -0.050 0.000 0.829 182 L CB 2.122 44.141 42.059 -0.066 0.000 1.348 182 L HN 0.141 nan 8.230 nan 0.000 0.408 183 N N 3.665 122.343 118.700 -0.036 0.000 2.479 183 N HA 0.389 5.129 4.740 -0.000 0.000 0.261 183 N C -1.171 174.331 175.510 -0.015 0.000 0.979 183 N CA -0.366 52.697 53.050 0.022 0.000 0.930 183 N CB 2.386 40.949 38.487 0.128 0.000 1.172 183 N HN 0.328 nan 8.380 nan 0.000 0.499 184 V N 2.941 122.746 119.914 -0.182 0.000 2.488 184 V HA 0.181 4.301 4.120 -0.000 0.000 0.277 184 V C 0.219 176.411 176.094 0.163 0.000 1.046 184 V CA -0.603 61.626 62.300 -0.118 0.000 0.986 184 V CB 0.060 31.600 31.823 -0.471 0.000 0.989 184 V HN 0.439 nan 8.190 nan 0.000 0.475 185 F N 6.329 126.325 119.950 0.077 0.000 2.445 185 F HA 0.504 5.031 4.527 -0.000 0.000 0.359 185 F C -0.003 175.927 175.800 0.217 0.000 1.101 185 F CA -0.432 57.658 58.000 0.150 0.000 1.177 185 F CB 0.963 40.005 39.000 0.071 0.000 1.110 185 F HN 0.247 nan 8.300 nan 0.000 0.522 186 V N 8.747 128.534 119.914 -0.212 0.000 2.394 186 V HA 0.061 4.181 4.120 -0.000 0.000 0.282 186 V C 0.059 175.845 176.094 -0.513 0.000 1.031 186 V CA -0.375 61.839 62.300 -0.143 0.000 0.881 186 V CB 0.982 32.932 31.823 0.211 0.000 0.982 186 V HN 0.845 nan 8.190 nan 0.000 0.451 187 Y N 4.208 124.203 120.300 -0.508 0.000 2.509 187 Y HA 0.215 4.765 4.550 -0.000 0.000 0.270 187 Y C 1.128 176.902 175.900 -0.210 0.000 1.103 187 Y CA 0.550 58.361 58.100 -0.481 0.000 1.278 187 Y CB 0.510 38.843 38.460 -0.210 0.000 1.087 187 Y HN 0.762 nan 8.280 nan 0.000 0.542 188 T N -4.193 110.221 114.554 -0.232 0.000 2.843 188 T HA 0.245 4.595 4.350 -0.000 0.000 0.302 188 T C 0.193 174.789 174.700 -0.174 0.000 1.232 188 T CA -0.562 61.379 62.100 -0.265 0.000 1.009 188 T CB 1.306 70.046 68.868 -0.213 0.000 1.254 188 T HN -0.180 nan 8.240 nan 0.000 0.504 189 D N 0.216 120.520 120.400 -0.161 0.000 2.123 189 D HA -0.100 4.540 4.640 -0.000 0.000 0.196 189 D C 1.992 178.225 176.300 -0.111 0.000 0.992 189 D CA 1.553 55.471 54.000 -0.137 0.000 0.833 189 D CB -0.005 40.728 40.800 -0.112 0.000 0.954 189 D HN 0.627 nan 8.370 nan 0.000 0.455 190 Q N 0.248 119.997 119.800 -0.085 0.000 2.020 190 Q HA -0.141 4.199 4.340 -0.000 0.000 0.202 190 Q C 2.096 178.067 176.000 -0.048 0.000 0.982 190 Q CA 1.045 56.815 55.803 -0.056 0.000 0.838 190 Q CB -0.052 28.664 28.738 -0.036 0.000 0.899 190 Q HN 0.402 nan 8.270 nan 0.000 0.423 191 E N 0.205 120.382 120.200 -0.040 0.000 2.187 191 E HA -0.271 4.079 4.350 -0.000 0.000 0.199 191 E C 2.022 178.611 176.600 -0.018 0.000 1.004 191 E CA 0.911 57.305 56.400 -0.011 0.000 0.813 191 E CB -0.154 29.554 29.700 0.013 0.000 0.736 191 E HN 0.219 nan 8.360 nan 0.000 0.468 192 R N 0.724 121.175 120.500 -0.083 0.000 2.057 192 R HA -0.107 4.233 4.340 -0.000 0.000 0.229 192 R C 2.405 178.641 176.300 -0.107 0.000 1.136 192 R CA 1.188 57.189 56.100 -0.165 0.000 0.952 192 R CB -0.154 29.939 30.300 -0.347 0.000 0.848 192 R HN 0.022 nan 8.270 nan 0.000 0.430 193 V N 0.832 120.692 119.914 -0.090 0.000 2.287 193 V HA -0.263 3.857 4.120 -0.000 0.000 0.248 193 V C 2.294 178.379 176.094 -0.016 0.000 1.053 193 V CA 2.407 64.677 62.300 -0.050 0.000 1.027 193 V CB -0.793 31.005 31.823 -0.043 0.000 0.646 193 V HN 0.485 nan 8.190 nan 0.000 0.447 194 T N 0.399 114.943 114.554 -0.016 0.000 2.746 194 T HA -0.119 4.231 4.350 -0.000 0.000 0.267 194 T C 1.815 176.515 174.700 0.000 0.000 1.039 194 T CA 1.758 63.856 62.100 -0.004 0.000 1.142 194 T CB -0.323 68.539 68.868 -0.010 0.000 0.866 194 T HN 0.384 nan 8.240 nan 0.000 0.444 195 I N 0.803 121.365 120.570 -0.012 0.000 2.394 195 I HA -0.118 4.052 4.170 -0.000 0.000 0.251 195 I C 2.730 178.869 176.117 0.038 0.000 1.136 195 I CA 0.949 62.223 61.300 -0.042 0.000 1.425 195 I CB -0.368 37.619 38.000 -0.021 0.000 1.079 195 I HN 0.150 nan 8.210 nan 0.000 0.425 196 E N 1.219 121.464 120.200 0.075 0.000 2.007 196 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 196 E C 1.892 178.547 176.600 0.092 0.000 0.999 196 E CA 1.202 57.670 56.400 0.113 0.000 0.811 196 E CB -0.592 29.157 29.700 0.082 0.000 0.762 196 E HN 0.469 nan 8.360 nan 0.000 0.450 197 N N 1.034 119.763 118.700 0.047 0.000 2.036 197 N HA -0.220 4.519 4.740 -0.000 0.000 0.199 197 N C 1.726 177.227 175.510 -0.014 0.000 1.036 197 N CA 1.045 54.107 53.050 0.020 0.000 0.870 197 N CB -0.995 37.499 38.487 0.012 0.000 1.055 197 N HN 0.156 nan 8.380 nan 0.000 0.436 198 F N 0.185 120.017 119.950 -0.196 0.000 2.481 198 F HA -0.106 4.421 4.527 -0.000 0.000 0.297 198 F C 0.189 175.687 175.800 -0.505 0.000 1.095 198 F CA 0.755 58.541 58.000 -0.357 0.000 1.465 198 F CB -0.127 38.586 39.000 -0.479 0.000 1.098 198 F HN -0.104 nan 8.300 nan 0.000 0.585 199 F N 0.251 120.130 119.950 -0.119 0.000 2.627 199 F HA 0.286 4.814 4.527 0.000 0.000 0.329 199 F C 0.992 176.746 175.800 -0.076 0.000 1.378 199 F CA -0.632 57.279 58.000 -0.149 0.000 1.134 199 F CB -0.586 38.268 39.000 -0.244 0.000 1.229 199 F HN -0.192 nan 8.300 nan 0.000 0.537 200 N N 0.887 119.587 118.700 0.001 0.000 2.398 200 N HA 0.117 4.857 4.740 -0.000 0.000 0.188 200 N C 1.191 176.713 175.510 0.020 0.000 1.122 200 N CA 0.912 53.970 53.050 0.013 0.000 0.866 200 N CB 0.263 38.730 38.487 -0.033 0.000 0.970 200 N HN 0.583 nan 8.380 nan 0.000 0.462 201 G N 0.000 108.817 108.800 0.029 0.000 5.446 201 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 201 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 201 G CA 0.000 45.122 45.100 0.037 0.000 0.502 201 G HN 0.000 nan 8.290 nan 0.000 0.925