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 3isf_1_E DATA FIRST_RESID 2 DATA SEQUENCE KGDKKVIQHL NKILGNELIA INQYFLHSRM WNDWGLKRLG AHEYHESIDE DATA SEQUENCE MKHADKLIER ILFLEGLPNL QDLGKLLIGE NTQEMLQCDL NLELKATKDL DATA SEQUENCE REAIVHCEQV HDYVSRDLLK DILESEEEHI DYLETQLGLI QKVGLENYLQ DATA SEQUENCE SHMHE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.534 176.600 -0.110 0.000 0.988 2 K CA 0.000 56.208 56.287 -0.132 0.000 0.838 2 K CB 0.000 32.452 32.500 -0.080 0.000 1.064 3 G N 1.357 110.097 108.800 -0.101 0.000 2.572 3 G HA2 0.145 4.105 3.960 -0.000 0.000 0.261 3 G HA3 0.145 4.105 3.960 -0.000 0.000 0.261 3 G C -0.644 174.244 174.900 -0.020 0.000 1.197 3 G CA -0.208 44.861 45.100 -0.051 0.000 0.870 3 G HN 0.723 nan 8.290 nan 0.000 0.548 4 D N -0.720 119.683 120.400 0.004 0.000 2.458 4 D HA 0.018 4.658 4.640 -0.000 0.000 0.243 4 D C 1.488 177.816 176.300 0.048 0.000 1.146 4 D CA 0.067 54.087 54.000 0.034 0.000 0.877 4 D CB 0.883 41.719 40.800 0.061 0.000 1.176 4 D HN 0.375 nan 8.370 nan 0.000 0.461 5 K N 2.423 122.843 120.400 0.033 0.000 2.057 5 K HA -0.173 4.147 4.320 -0.000 0.000 0.207 5 K C 1.515 178.118 176.600 0.004 0.000 1.049 5 K CA 1.260 57.552 56.287 0.009 0.000 0.931 5 K CB 0.158 32.655 32.500 -0.006 0.000 0.714 5 K HN 0.288 nan 8.250 nan 0.000 0.440 6 K N -0.226 120.182 120.400 0.012 0.000 2.155 6 K HA -0.044 4.276 4.320 -0.000 0.000 0.203 6 K C 1.788 178.404 176.600 0.027 0.000 1.052 6 K CA 0.885 57.115 56.287 -0.095 0.000 0.948 6 K CB 0.090 32.376 32.500 -0.357 0.000 0.728 6 K HN -0.053 nan 8.250 nan 0.000 0.448 7 V N 1.261 121.286 119.914 0.185 0.000 2.295 7 V HA -0.267 3.853 4.120 -0.000 0.000 0.246 7 V C 2.018 178.190 176.094 0.131 0.000 1.049 7 V CA 1.748 64.181 62.300 0.223 0.000 1.024 7 V CB -0.397 31.524 31.823 0.163 0.000 0.648 7 V HN 0.261 nan 8.190 nan 0.000 0.447 8 I N -0.319 120.293 120.570 0.070 0.000 2.208 8 I HA -0.335 3.835 4.170 -0.000 0.000 0.245 8 I C 2.690 178.818 176.117 0.019 0.000 1.097 8 I CA 1.683 63.007 61.300 0.040 0.000 1.363 8 I CB -0.440 37.569 38.000 0.015 0.000 1.051 8 I HN 0.372 nan 8.210 nan 0.000 0.413 9 Q N -0.339 119.449 119.800 -0.020 0.000 2.096 9 Q HA -0.232 4.108 4.340 -0.000 0.000 0.204 9 Q C 2.275 178.227 176.000 -0.079 0.000 0.982 9 Q CA 1.422 57.178 55.803 -0.080 0.000 0.850 9 Q CB -0.261 28.380 28.738 -0.161 0.000 0.901 9 Q HN 0.606 nan 8.270 nan 0.000 0.422 10 H N 0.295 119.341 119.070 -0.041 0.000 2.357 10 H HA -0.055 4.500 4.556 -0.000 0.000 0.301 10 H C 2.208 177.535 175.328 -0.002 0.000 1.082 10 H CA 1.138 57.172 56.048 -0.024 0.000 1.342 10 H CB 0.028 29.783 29.762 -0.011 0.000 1.389 10 H HN 0.231 nan 8.280 nan 0.000 0.511 11 L N 0.504 121.806 121.223 0.131 0.000 2.046 11 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 11 L C 2.311 179.212 176.870 0.052 0.000 1.077 11 L CA 0.803 55.693 54.840 0.083 0.000 0.747 11 L CB -0.359 41.744 42.059 0.073 0.000 0.896 11 L HN 0.196 nan 8.230 nan 0.000 0.432 12 N N 0.196 118.915 118.700 0.032 0.000 2.309 12 N HA -0.185 4.555 4.740 -0.000 0.000 0.182 12 N C 1.779 177.292 175.510 0.004 0.000 1.018 12 N CA 1.048 54.104 53.050 0.011 0.000 0.876 12 N CB 0.001 38.484 38.487 -0.006 0.000 0.972 12 N HN 0.338 nan 8.380 nan 0.000 0.434 13 K N 0.565 120.968 120.400 0.004 0.000 2.062 13 K HA -0.007 4.313 4.320 -0.000 0.000 0.205 13 K C 1.704 178.318 176.600 0.022 0.000 1.051 13 K CA 0.558 56.844 56.287 -0.001 0.000 0.941 13 K CB 0.132 32.620 32.500 -0.021 0.000 0.719 13 K HN -0.049 nan 8.250 nan 0.000 0.440 14 I N 1.930 122.527 120.570 0.045 0.000 2.226 14 I HA -0.256 3.913 4.170 -0.000 0.000 0.245 14 I C 2.409 178.546 176.117 0.033 0.000 1.100 14 I CA 0.833 62.158 61.300 0.042 0.000 1.374 14 I CB -1.329 36.699 38.000 0.047 0.000 1.057 14 I HN 0.253 nan 8.210 nan 0.000 0.413 15 L N 1.770 123.012 121.223 0.032 0.000 2.042 15 L HA -0.103 4.237 4.340 -0.000 0.000 0.210 15 L C 2.418 179.296 176.870 0.013 0.000 1.076 15 L CA 2.292 57.148 54.840 0.027 0.000 0.749 15 L CB -1.388 40.685 42.059 0.024 0.000 0.893 15 L HN 0.232 nan 8.230 nan 0.000 0.432 16 G N -0.675 108.128 108.800 0.005 0.000 2.446 16 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.217 16 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.217 16 G C 1.438 176.332 174.900 -0.009 0.000 1.168 16 G CA 0.880 45.976 45.100 -0.007 0.000 0.771 16 G HN 0.491 nan 8.290 nan 0.000 0.551 17 N N 0.883 119.584 118.700 0.002 0.000 2.149 17 N HA -0.075 4.665 4.740 -0.000 0.000 0.188 17 N C 2.122 177.628 175.510 -0.007 0.000 1.019 17 N CA 1.086 54.136 53.050 0.001 0.000 0.857 17 N CB -0.238 38.261 38.487 0.020 0.000 0.997 17 N HN 0.338 nan 8.380 nan 0.000 0.426 18 E N 0.867 121.075 120.200 0.014 0.000 2.106 18 E HA -0.050 4.300 4.350 -0.000 0.000 0.192 18 E C 2.266 178.851 176.600 -0.025 0.000 0.984 18 E CA 0.359 56.773 56.400 0.024 0.000 0.806 18 E CB -0.283 29.459 29.700 0.070 0.000 0.750 18 E HN 0.398 nan 8.360 nan 0.000 0.458 19 L N 0.558 121.764 121.223 -0.028 0.000 2.046 19 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 19 L C 2.566 179.389 176.870 -0.078 0.000 1.077 19 L CA 0.898 55.709 54.840 -0.048 0.000 0.747 19 L CB -0.470 41.567 42.059 -0.037 0.000 0.896 19 L HN 0.080 nan 8.230 nan 0.000 0.432 20 I N 0.001 120.522 120.570 -0.082 0.000 2.142 20 I HA -0.302 3.868 4.170 -0.000 0.000 0.240 20 I C 2.849 178.841 176.117 -0.209 0.000 1.078 20 I CA 1.297 62.529 61.300 -0.112 0.000 1.343 20 I CB -0.506 37.442 38.000 -0.086 0.000 1.046 20 I HN 0.208 nan 8.210 nan 0.000 0.405 21 A N 1.048 123.706 122.820 -0.270 0.000 1.902 21 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 21 A C 2.296 179.539 177.584 -0.570 0.000 1.181 21 A CA 1.548 53.212 52.037 -0.621 0.000 0.623 21 A CB -0.901 17.829 19.000 -0.450 0.000 0.818 21 A HN 0.376 nan 8.150 nan 0.000 0.443 22 I N 0.131 120.568 120.570 -0.222 0.000 2.118 22 I HA -0.337 3.833 4.170 -0.000 0.000 0.241 22 I C 2.166 178.254 176.117 -0.048 0.000 1.070 22 I CA 1.726 62.976 61.300 -0.083 0.000 1.327 22 I CB -0.442 37.524 38.000 -0.056 0.000 1.034 22 I HN 0.311 nan 8.210 nan 0.000 0.405 23 N N 0.062 118.704 118.700 -0.096 0.000 2.216 23 N HA -0.185 4.554 4.740 -0.000 0.000 0.183 23 N C 1.724 177.195 175.510 -0.065 0.000 1.017 23 N CA 0.886 53.906 53.050 -0.050 0.000 0.861 23 N CB -0.326 38.118 38.487 -0.073 0.000 0.986 23 N HN 0.447 nan 8.380 nan 0.000 0.428 24 Q N -0.403 119.284 119.800 -0.189 0.000 2.046 24 Q HA -0.149 4.190 4.340 -0.000 0.000 0.200 24 Q C 1.265 177.157 176.000 -0.180 0.000 0.975 24 Q CA 1.237 56.874 55.803 -0.276 0.000 0.836 24 Q CB -0.123 28.431 28.738 -0.307 0.000 0.896 24 Q HN 0.305 nan 8.270 nan 0.000 0.428 25 Y N -0.329 119.954 120.300 -0.028 0.000 2.165 25 Y HA -0.203 4.347 4.550 -0.000 0.000 0.286 25 Y C 2.052 177.993 175.900 0.068 0.000 1.155 25 Y CA 0.723 58.871 58.100 0.081 0.000 1.164 25 Y CB -1.130 37.413 38.460 0.139 0.000 0.978 25 Y HN 0.212 nan 8.280 nan 0.000 0.513 26 F N -0.284 119.728 119.950 0.103 0.000 2.134 26 F HA -0.201 4.326 4.527 -0.000 0.000 0.299 26 F C 2.274 178.096 175.800 0.036 0.000 1.097 26 F CA 1.043 59.088 58.000 0.075 0.000 1.264 26 F CB -0.378 38.638 39.000 0.028 0.000 1.001 26 F HN 0.048 nan 8.300 nan 0.000 0.479 27 L N -0.208 121.082 121.223 0.111 0.000 2.056 27 L HA -0.195 4.145 4.340 -0.000 0.000 0.207 27 L C 2.275 179.099 176.870 -0.077 0.000 1.078 27 L CA 2.027 56.865 54.840 -0.002 0.000 0.749 27 L CB -1.180 40.849 42.059 -0.050 0.000 0.901 27 L HN 0.211 nan 8.230 nan 0.000 0.433 28 H N -1.873 117.107 119.070 -0.149 0.000 2.387 28 H HA -0.150 4.405 4.556 -0.000 0.000 0.299 28 H C 2.427 177.560 175.328 -0.325 0.000 1.090 28 H CA 1.050 56.864 56.048 -0.391 0.000 1.332 28 H CB 0.109 29.674 29.762 -0.329 0.000 1.386 28 H HN 0.448 nan 8.280 nan 0.000 0.516 29 S N 0.427 116.166 115.700 0.064 0.000 2.353 29 S HA -0.200 4.270 4.470 -0.000 0.000 0.222 29 S C 2.183 176.754 174.600 -0.050 0.000 1.035 29 S CA 1.347 59.599 58.200 0.087 0.000 1.025 29 S CB 0.026 63.170 63.200 -0.092 0.000 0.902 29 S HN 0.221 nan 8.310 nan 0.000 0.440 30 R N 0.657 121.044 120.500 -0.189 0.000 2.115 30 R HA 0.202 4.542 4.340 -0.000 0.000 0.230 30 R C 2.345 178.505 176.300 -0.233 0.000 1.111 30 R CA 1.390 57.381 56.100 -0.182 0.000 0.976 30 R CB -0.650 29.570 30.300 -0.133 0.000 0.870 30 R HN 0.528 nan 8.270 nan 0.000 0.445 31 M N -1.730 117.650 119.600 -0.367 0.000 2.132 31 M HA -0.168 4.312 4.480 -0.000 0.000 0.263 31 M C 1.450 177.229 176.300 -0.869 0.000 1.065 31 M CA 1.260 56.104 55.300 -0.760 0.000 1.122 31 M CB -0.265 31.792 32.600 -0.905 0.000 1.365 31 M HN 0.159 nan 8.290 nan 0.000 0.411 32 W N 1.342 122.399 121.300 -0.404 0.000 2.358 32 W HA -0.125 4.535 4.660 -0.000 0.000 0.303 32 W C 2.002 178.473 176.519 -0.079 0.000 1.208 32 W CA 1.301 58.559 57.345 -0.146 0.000 1.274 32 W CB -1.422 28.038 29.460 -0.001 0.000 1.138 32 W HN 0.416 nan 8.180 nan 0.000 0.515 33 N N 0.176 118.930 118.700 0.089 0.000 2.120 33 N HA -0.207 4.533 4.740 -0.000 0.000 0.188 33 N C 1.352 176.875 175.510 0.021 0.000 1.024 33 N CA 1.527 54.605 53.050 0.047 0.000 0.852 33 N CB -0.529 37.949 38.487 -0.015 0.000 1.003 33 N HN -0.017 nan 8.380 nan 0.000 0.424 34 D N 0.572 120.922 120.400 -0.085 0.000 2.106 34 D HA -0.197 4.443 4.640 -0.000 0.000 0.191 34 D C 1.136 177.490 176.300 0.089 0.000 0.997 34 D CA 1.187 55.142 54.000 -0.075 0.000 0.834 34 D CB -0.086 40.580 40.800 -0.224 0.000 0.956 34 D HN 0.302 nan 8.370 nan 0.000 0.448 35 W N 0.248 121.602 121.300 0.090 0.000 2.961 35 W HA 0.321 4.981 4.660 -0.000 0.000 0.240 35 W C 1.687 178.261 176.519 0.091 0.000 1.305 35 W CA 1.046 58.448 57.345 0.095 0.000 1.465 35 W CB -1.024 28.515 29.460 0.132 0.000 1.135 35 W HN 0.321 nan 8.180 nan 0.000 0.688 36 G N 0.518 109.477 108.800 0.265 0.000 2.147 36 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.244 36 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.244 36 G C 0.043 175.042 174.900 0.165 0.000 1.005 36 G CA -0.173 45.035 45.100 0.180 0.000 0.713 36 G HN 0.222 nan 8.290 nan 0.000 0.515 37 L N 0.198 121.556 121.223 0.224 0.000 2.598 37 L HA 0.343 4.683 4.340 -0.000 0.000 0.241 37 L C 1.802 178.734 176.870 0.104 0.000 1.244 37 L CA -0.423 54.507 54.840 0.150 0.000 1.198 37 L CB 0.394 42.567 42.059 0.190 0.000 1.448 37 L HN 0.111 nan 8.230 nan 0.000 0.406 38 K N 0.347 120.797 120.400 0.084 0.000 2.209 38 K HA -0.140 4.180 4.320 -0.000 0.000 0.204 38 K C 2.079 178.715 176.600 0.059 0.000 1.048 38 K CA 1.046 57.377 56.287 0.073 0.000 0.940 38 K CB 0.079 32.621 32.500 0.069 0.000 0.729 38 K HN 0.367 nan 8.250 nan 0.000 0.451 39 R N 0.920 121.446 120.500 0.045 0.000 2.073 39 R HA -0.009 4.331 4.340 -0.000 0.000 0.229 39 R C 2.170 178.530 176.300 0.100 0.000 1.120 39 R CA 0.783 56.920 56.100 0.062 0.000 0.967 39 R CB -0.077 30.215 30.300 -0.013 0.000 0.862 39 R HN 0.110 nan 8.270 nan 0.000 0.436 40 L N -0.422 120.794 121.223 -0.011 0.000 2.046 40 L HA -0.102 4.237 4.340 -0.000 0.000 0.208 40 L C 2.497 179.353 176.870 -0.023 0.000 1.077 40 L CA 1.511 56.182 54.840 -0.282 0.000 0.747 40 L CB -0.678 40.741 42.059 -1.068 0.000 0.896 40 L HN 0.438 nan 8.230 nan 0.000 0.432 41 G N -0.682 108.190 108.800 0.120 0.000 2.440 41 G HA2 -0.273 3.686 3.960 -0.000 0.000 0.218 41 G HA3 -0.273 3.686 3.960 -0.000 0.000 0.218 41 G C 1.729 176.702 174.900 0.122 0.000 1.154 41 G CA 0.843 46.071 45.100 0.215 0.000 0.767 41 G HN 0.486 nan 8.290 nan 0.000 0.552 42 A N 0.263 123.135 122.820 0.086 0.000 1.873 42 A HA -0.061 4.259 4.320 -0.000 0.000 0.215 42 A C 2.066 179.740 177.584 0.150 0.000 1.186 42 A CA 2.009 54.090 52.037 0.074 0.000 0.616 42 A CB -0.845 18.215 19.000 0.099 0.000 0.823 42 A HN 0.536 nan 8.150 nan 0.000 0.442 43 H N -0.544 118.590 119.070 0.106 0.000 2.319 43 H HA -0.180 4.376 4.556 -0.000 0.000 0.299 43 H C 2.073 177.394 175.328 -0.011 0.000 1.092 43 H CA 2.224 58.298 56.048 0.045 0.000 1.302 43 H CB -0.013 29.720 29.762 -0.049 0.000 1.373 43 H HN 0.528 nan 8.280 nan 0.000 0.497 44 E N -0.657 119.660 120.200 0.194 0.000 2.106 44 E HA -0.207 4.143 4.350 -0.000 0.000 0.192 44 E C 2.003 178.644 176.600 0.069 0.000 0.984 44 E CA 1.235 57.754 56.400 0.198 0.000 0.806 44 E CB -0.499 29.493 29.700 0.487 0.000 0.750 44 E HN 0.659 nan 8.360 nan 0.000 0.458 45 Y N 0.125 120.347 120.300 -0.130 0.000 2.165 45 Y HA -0.256 4.294 4.550 -0.000 0.000 0.286 45 Y C 1.923 177.669 175.900 -0.256 0.000 1.155 45 Y CA 2.503 60.450 58.100 -0.255 0.000 1.164 45 Y CB -0.524 37.710 38.460 -0.377 0.000 0.978 45 Y HN 0.236 nan 8.280 nan 0.000 0.513 46 H N -0.251 118.714 119.070 -0.175 0.000 2.387 46 H HA -0.138 4.418 4.556 -0.000 0.000 0.299 46 H C 2.094 177.221 175.328 -0.336 0.000 1.090 46 H CA 1.461 57.325 56.048 -0.307 0.000 1.332 46 H CB 0.096 29.693 29.762 -0.274 0.000 1.386 46 H HN 0.338 nan 8.280 nan 0.000 0.516 47 E N 0.102 120.148 120.200 -0.256 0.000 2.077 47 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 47 E C 2.436 179.028 176.600 -0.012 0.000 0.989 47 E CA 1.022 57.265 56.400 -0.261 0.000 0.800 47 E CB -0.425 29.000 29.700 -0.458 0.000 0.746 47 E HN 0.298 nan 8.360 nan 0.000 0.452 48 S N 0.406 116.141 115.700 0.058 0.000 2.368 48 S HA -0.107 4.363 4.470 -0.000 0.000 0.225 48 S C 1.989 176.578 174.600 -0.019 0.000 1.030 48 S CA 0.609 58.901 58.200 0.153 0.000 0.999 48 S CB -0.050 63.286 63.200 0.226 0.000 0.844 48 S HN 0.084 nan 8.310 nan 0.000 0.459 49 I N 2.261 122.710 120.570 -0.202 0.000 2.208 49 I HA -0.143 4.026 4.170 -0.000 0.000 0.245 49 I C 2.023 178.036 176.117 -0.174 0.000 1.097 49 I CA 1.474 62.642 61.300 -0.221 0.000 1.363 49 I CB -1.610 36.201 38.000 -0.316 0.000 1.051 49 I HN 0.306 nan 8.210 nan 0.000 0.413 50 D N 0.766 121.053 120.400 -0.189 0.000 2.123 50 D HA -0.170 4.469 4.640 -0.000 0.000 0.196 50 D C 2.151 178.171 176.300 -0.467 0.000 0.992 50 D CA 1.009 54.826 54.000 -0.304 0.000 0.833 50 D CB -0.100 40.559 40.800 -0.234 0.000 0.954 50 D HN 0.356 nan 8.370 nan 0.000 0.455 51 E N 0.057 120.165 120.200 -0.153 0.000 2.106 51 E HA -0.080 4.269 4.350 -0.000 0.000 0.192 51 E C 2.278 178.853 176.600 -0.041 0.000 0.984 51 E CA 0.444 56.842 56.400 -0.003 0.000 0.806 51 E CB -0.256 29.518 29.700 0.123 0.000 0.750 51 E HN 0.422 nan 8.360 nan 0.000 0.458 52 M N 0.807 120.365 119.600 -0.070 0.000 2.080 52 M HA -0.204 4.276 4.480 -0.000 0.000 0.260 52 M C 2.192 178.453 176.300 -0.065 0.000 1.068 52 M CA 1.680 56.944 55.300 -0.061 0.000 1.109 52 M CB -0.430 32.129 32.600 -0.068 0.000 1.342 52 M HN -0.049 nan 8.290 nan 0.000 0.405 53 K N -0.479 119.844 120.400 -0.128 0.000 2.063 53 K HA -0.166 4.154 4.320 -0.000 0.000 0.208 53 K C 1.704 178.290 176.600 -0.023 0.000 1.048 53 K CA 1.694 57.916 56.287 -0.108 0.000 0.928 53 K CB -0.530 31.873 32.500 -0.162 0.000 0.713 53 K HN 0.539 nan 8.250 nan 0.000 0.442 54 H N 0.215 119.294 119.070 0.014 0.000 2.319 54 H HA -0.129 4.427 4.556 -0.000 0.000 0.299 54 H C 2.260 177.599 175.328 0.018 0.000 1.092 54 H CA 0.896 56.957 56.048 0.022 0.000 1.302 54 H CB -0.089 29.693 29.762 0.034 0.000 1.373 54 H HN 0.304 nan 8.280 nan 0.000 0.497 55 A N 0.922 123.823 122.820 0.135 0.000 1.908 55 A HA -0.266 4.054 4.320 -0.000 0.000 0.218 55 A C 2.047 179.662 177.584 0.051 0.000 1.181 55 A CA 2.034 54.114 52.037 0.072 0.000 0.627 55 A CB -0.457 18.563 19.000 0.033 0.000 0.818 55 A HN 0.426 nan 8.150 nan 0.000 0.445 56 D N -0.410 120.013 120.400 0.038 0.000 2.097 56 D HA -0.139 4.501 4.640 -0.000 0.000 0.195 56 D C 1.937 178.261 176.300 0.039 0.000 0.989 56 D CA 1.574 55.590 54.000 0.027 0.000 0.827 56 D CB -0.196 40.610 40.800 0.011 0.000 0.966 56 D HN 0.471 nan 8.370 nan 0.000 0.456 57 K N -0.204 120.229 120.400 0.055 0.000 2.063 57 K HA -0.100 4.220 4.320 -0.000 0.000 0.208 57 K C 2.407 179.041 176.600 0.058 0.000 1.048 57 K CA 0.690 57.011 56.287 0.056 0.000 0.928 57 K CB -0.166 32.377 32.500 0.072 0.000 0.713 57 K HN 0.241 nan 8.250 nan 0.000 0.442 58 L N 0.798 122.059 121.223 0.064 0.000 2.012 58 L HA -0.214 4.125 4.340 -0.000 0.000 0.210 58 L C 2.394 179.298 176.870 0.056 0.000 1.073 58 L CA 1.240 56.116 54.840 0.059 0.000 0.748 58 L CB -0.429 41.665 42.059 0.058 0.000 0.891 58 L HN 0.170 nan 8.230 nan 0.000 0.431 59 I N -0.364 120.234 120.570 0.047 0.000 2.179 59 I HA -0.290 3.879 4.170 -0.000 0.000 0.242 59 I C 2.484 178.632 176.117 0.052 0.000 1.088 59 I CA 1.387 62.712 61.300 0.041 0.000 1.357 59 I CB -0.301 37.716 38.000 0.029 0.000 1.051 59 I HN 0.284 nan 8.210 nan 0.000 0.409 60 E N 0.308 120.539 120.200 0.052 0.000 2.058 60 E HA -0.290 4.060 4.350 -0.000 0.000 0.194 60 E C 2.237 178.897 176.600 0.101 0.000 0.997 60 E CA 1.179 57.616 56.400 0.061 0.000 0.801 60 E CB -0.151 29.571 29.700 0.037 0.000 0.746 60 E HN 0.242 nan 8.360 nan 0.000 0.450 61 R N 1.271 121.829 120.500 0.096 0.000 2.073 61 R HA -0.123 4.216 4.340 -0.000 0.000 0.234 61 R C 2.121 178.518 176.300 0.162 0.000 1.134 61 R CA 1.288 57.475 56.100 0.145 0.000 0.952 61 R CB -0.564 29.799 30.300 0.106 0.000 0.850 61 R HN 0.152 nan 8.270 nan 0.000 0.433 62 I N 0.054 120.686 120.570 0.102 0.000 2.151 62 I HA -0.311 3.858 4.170 -0.000 0.000 0.243 62 I C 1.743 177.901 176.117 0.068 0.000 1.080 62 I CA 0.932 62.276 61.300 0.073 0.000 1.339 62 I CB -0.320 37.709 38.000 0.049 0.000 1.039 62 I HN 0.190 nan 8.210 nan 0.000 0.409 63 L N -0.278 120.996 121.223 0.084 0.000 2.056 63 L HA -0.193 4.147 4.340 -0.000 0.000 0.207 63 L C 2.340 179.266 176.870 0.094 0.000 1.078 63 L CA 1.725 56.608 54.840 0.071 0.000 0.749 63 L CB -1.399 40.704 42.059 0.073 0.000 0.901 63 L HN 0.211 nan 8.230 nan 0.000 0.433 64 F N 0.209 120.166 119.950 0.012 0.000 2.154 64 F HA -0.221 4.306 4.527 -0.000 0.000 0.301 64 F C 2.041 177.848 175.800 0.012 0.000 1.087 64 F CA 1.478 59.486 58.000 0.012 0.000 1.274 64 F CB -0.229 38.779 39.000 0.015 0.000 1.009 64 F HN 0.011 nan 8.300 nan 0.000 0.485 65 L N 0.073 121.226 121.223 -0.117 0.000 2.591 65 L HA 0.034 4.374 4.340 -0.000 0.000 0.228 65 L C 0.565 177.335 176.870 -0.165 0.000 1.133 65 L CA 0.642 55.355 54.840 -0.212 0.000 0.880 65 L CB -0.606 41.434 42.059 -0.032 0.000 1.033 65 L HN 0.203 nan 8.230 nan 0.000 0.450 66 E N -0.884 119.240 120.200 -0.127 0.000 3.181 66 E HA -0.158 4.191 4.350 -0.000 0.000 0.293 66 E C 0.685 177.258 176.600 -0.045 0.000 0.936 66 E CA 0.281 56.631 56.400 -0.084 0.000 0.975 66 E CB -1.438 28.198 29.700 -0.106 0.000 1.496 66 E HN 0.619 nan 8.360 nan 0.000 0.429 67 G N -0.037 108.747 108.800 -0.026 0.000 2.535 67 G HA2 0.657 4.617 3.960 -0.000 0.000 0.303 67 G HA3 0.657 4.617 3.960 -0.000 0.000 0.303 67 G C -0.350 174.548 174.900 -0.004 0.000 1.237 67 G CA -0.778 44.315 45.100 -0.012 0.000 0.986 67 G HN 0.037 nan 8.290 nan 0.000 0.494 68 L N 1.337 122.558 121.223 -0.004 0.000 2.294 68 L HA 0.311 4.650 4.340 -0.000 0.000 0.283 68 L C -2.233 174.638 176.870 0.001 0.000 1.015 68 L CA -1.637 53.201 54.840 -0.002 0.000 0.831 68 L CB 2.245 44.299 42.059 -0.008 0.000 1.217 68 L HN 0.255 nan 8.230 nan 0.000 0.420 69 P HA 0.055 nan 4.420 nan 0.000 0.271 69 P C -0.758 176.541 177.300 -0.001 0.000 1.216 69 P CA -0.270 62.834 63.100 0.007 0.000 0.771 69 P CB 0.534 32.241 31.700 0.013 0.000 0.864 70 N N 3.154 121.852 118.700 -0.003 0.000 2.558 70 N HA 0.128 4.868 4.740 -0.000 0.000 0.233 70 N C -0.310 175.194 175.510 -0.010 0.000 1.038 70 N CA -0.130 52.914 53.050 -0.009 0.000 0.934 70 N CB -0.173 38.306 38.487 -0.013 0.000 1.175 70 N HN 0.134 nan 8.380 nan 0.000 0.512 71 L N 2.547 123.763 121.223 -0.012 0.000 2.700 71 L HA 0.258 4.598 4.340 -0.000 0.000 0.234 71 L C 1.802 178.660 176.870 -0.020 0.000 1.156 71 L CA 0.220 55.051 54.840 -0.016 0.000 0.946 71 L CB 0.167 42.217 42.059 -0.016 0.000 1.216 71 L HN 0.485 nan 8.230 nan 0.000 0.493 72 Q N -0.240 119.549 119.800 -0.019 0.000 2.297 72 Q HA 0.064 4.403 4.340 -0.000 0.000 0.203 72 Q C -0.082 175.905 176.000 -0.022 0.000 0.931 72 Q CA 0.806 56.597 55.803 -0.020 0.000 0.885 72 Q CB 0.506 29.234 28.738 -0.018 0.000 0.991 72 Q HN 0.250 nan 8.270 nan 0.000 0.498 73 D N 0.920 121.307 120.400 -0.022 0.000 2.295 73 D HA 0.244 4.884 4.640 -0.000 0.000 0.248 73 D C -1.040 175.245 176.300 -0.025 0.000 1.154 73 D CA -0.184 53.802 54.000 -0.022 0.000 0.857 73 D CB 1.277 42.064 40.800 -0.022 0.000 1.117 73 D HN 0.133 nan 8.370 nan 0.000 0.468 74 L N 2.644 123.851 121.223 -0.027 0.000 2.319 74 L HA 0.557 4.897 4.340 -0.000 0.000 0.281 74 L C 0.526 177.378 176.870 -0.030 0.000 1.005 74 L CA -0.339 54.482 54.840 -0.031 0.000 0.828 74 L CB 1.514 43.552 42.059 -0.035 0.000 1.227 74 L HN 0.371 nan 8.230 nan 0.000 0.415 75 G N 2.996 111.778 108.800 -0.031 0.000 2.489 75 G HA2 0.188 4.148 3.960 -0.000 0.000 0.271 75 G HA3 0.188 4.148 3.960 -0.000 0.000 0.271 75 G C -0.808 174.074 174.900 -0.030 0.000 1.427 75 G CA -0.624 44.460 45.100 -0.027 0.000 1.057 75 G HN 0.681 nan 8.290 nan 0.000 0.532 76 K N -0.493 119.893 120.400 -0.024 0.000 2.276 76 K HA 0.373 4.692 4.320 -0.000 0.000 0.285 76 K C -0.542 176.040 176.600 -0.029 0.000 1.062 76 K CA -0.462 55.812 56.287 -0.022 0.000 0.918 76 K CB 0.518 33.010 32.500 -0.012 0.000 1.055 76 K HN 0.060 nan 8.250 nan 0.000 0.477 77 L N 5.485 126.685 121.223 -0.038 0.000 2.380 77 L HA 0.261 4.601 4.340 -0.000 0.000 0.273 77 L C -0.403 176.450 176.870 -0.028 0.000 1.138 77 L CA 0.202 55.009 54.840 -0.055 0.000 0.832 77 L CB 0.655 42.670 42.059 -0.072 0.000 1.124 77 L HN 0.600 nan 8.230 nan 0.000 0.454 78 L N 5.256 126.469 121.223 -0.016 0.000 2.287 78 L HA 0.411 4.751 4.340 -0.000 0.000 0.280 78 L C -0.630 176.286 176.870 0.077 0.000 1.055 78 L CA -0.372 54.491 54.840 0.038 0.000 0.863 78 L CB 0.576 42.674 42.059 0.065 0.000 1.245 78 L HN 0.325 nan 8.230 nan 0.000 0.432 79 I N 2.706 123.327 120.570 0.086 0.000 2.330 79 I HA 0.394 4.564 4.170 -0.000 0.000 0.289 79 I C 0.937 177.186 176.117 0.220 0.000 1.001 79 I CA -0.209 61.198 61.300 0.179 0.000 1.193 79 I CB 1.200 39.236 38.000 0.060 0.000 1.345 79 I HN 0.477 nan 8.210 nan 0.000 0.461 80 G N 5.040 114.018 108.800 0.296 0.000 2.580 80 G HA2 0.438 4.398 3.960 -0.000 0.000 0.278 80 G HA3 0.438 4.398 3.960 -0.000 0.000 0.278 80 G C 0.505 175.458 174.900 0.089 0.000 1.212 80 G CA -0.290 44.870 45.100 0.099 0.000 0.939 80 G HN 0.735 nan 8.290 nan 0.000 0.513 81 E N -1.390 118.868 120.200 0.096 0.000 2.526 81 E HA 0.116 4.466 4.350 -0.000 0.000 0.208 81 E C -0.006 176.708 176.600 0.189 0.000 0.997 81 E CA -0.283 56.213 56.400 0.160 0.000 0.961 81 E CB 0.201 29.968 29.700 0.111 0.000 1.030 81 E HN 0.499 nan 8.360 nan 0.000 0.483 82 N N -0.699 118.077 118.700 0.128 0.000 2.902 82 N HA 0.165 4.905 4.740 -0.000 0.000 0.268 82 N C 0.283 175.908 175.510 0.192 0.000 1.450 82 N CA -0.594 52.508 53.050 0.087 0.000 0.819 82 N CB 0.830 39.297 38.487 -0.032 0.000 1.540 82 N HN -0.273 nan 8.380 nan 0.000 0.545 83 T N 0.006 114.734 114.554 0.289 0.000 2.674 83 T HA -0.157 4.193 4.350 -0.000 0.000 0.265 83 T C 1.362 176.236 174.700 0.290 0.000 1.039 83 T CA 1.819 64.225 62.100 0.511 0.000 1.150 83 T CB -0.449 68.739 68.868 0.532 0.000 0.864 83 T HN 0.512 nan 8.240 nan 0.000 0.427 84 Q N 0.674 120.554 119.800 0.134 0.000 2.112 84 Q HA -0.165 4.175 4.340 -0.000 0.000 0.206 84 Q C 2.387 178.417 176.000 0.050 0.000 0.987 84 Q CA 1.550 57.381 55.803 0.046 0.000 0.858 84 Q CB -0.188 28.552 28.738 0.003 0.000 0.905 84 Q HN 0.623 nan 8.270 nan 0.000 0.420 85 E N 0.219 120.450 120.200 0.051 0.000 2.106 85 E HA -0.142 4.208 4.350 -0.000 0.000 0.192 85 E C 2.014 178.631 176.600 0.028 0.000 0.984 85 E CA 0.909 57.332 56.400 0.039 0.000 0.806 85 E CB -0.065 29.658 29.700 0.038 0.000 0.750 85 E HN 0.383 nan 8.360 nan 0.000 0.458 86 M N 0.551 120.133 119.600 -0.031 0.000 2.086 86 M HA -0.188 4.292 4.480 -0.000 0.000 0.261 86 M C 2.313 178.620 176.300 0.012 0.000 1.067 86 M CA 1.442 56.578 55.300 -0.274 0.000 1.116 86 M CB -0.317 31.853 32.600 -0.716 0.000 1.348 86 M HN 0.097 nan 8.290 nan 0.000 0.407 87 L N -0.394 120.933 121.223 0.173 0.000 2.012 87 L HA -0.266 4.074 4.340 -0.000 0.000 0.210 87 L C 2.682 179.617 176.870 0.107 0.000 1.073 87 L CA 1.377 56.327 54.840 0.182 0.000 0.748 87 L CB -0.714 41.404 42.059 0.098 0.000 0.891 87 L HN 0.320 nan 8.230 nan 0.000 0.431 88 Q N -0.611 119.231 119.800 0.069 0.000 2.167 88 Q HA -0.167 4.173 4.340 -0.000 0.000 0.202 88 Q C 2.277 178.327 176.000 0.084 0.000 0.970 88 Q CA 1.824 57.658 55.803 0.052 0.000 0.855 88 Q CB -0.384 28.373 28.738 0.032 0.000 0.911 88 Q HN 0.503 nan 8.270 nan 0.000 0.438 89 C N 0.576 119.949 119.300 0.123 0.000 2.440 89 C HA -0.081 4.379 4.460 -0.000 0.000 0.278 89 C C 1.996 177.111 174.990 0.208 0.000 1.295 89 C CA 0.698 59.814 59.018 0.163 0.000 1.738 89 C CB -0.843 27.035 27.740 0.230 0.000 1.987 89 C HN 0.567 nan 8.230 nan 0.000 0.492 90 D N 0.735 121.299 120.400 0.274 0.000 2.097 90 D HA -0.118 4.522 4.640 -0.000 0.000 0.195 90 D C 1.891 178.271 176.300 0.134 0.000 0.989 90 D CA 0.941 55.129 54.000 0.314 0.000 0.827 90 D CB -0.576 40.402 40.800 0.296 0.000 0.966 90 D HN 0.309 nan 8.370 nan 0.000 0.456 91 L N 1.123 122.383 121.223 0.063 0.000 2.046 91 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 91 L C 1.523 178.415 176.870 0.037 0.000 1.077 91 L CA 1.585 56.432 54.840 0.012 0.000 0.747 91 L CB -0.627 41.435 42.059 0.004 0.000 0.896 91 L HN -0.092 nan 8.230 nan 0.000 0.432 92 N N -0.410 118.325 118.700 0.058 0.000 2.120 92 N HA -0.201 4.539 4.740 -0.000 0.000 0.188 92 N C 1.818 177.363 175.510 0.059 0.000 1.024 92 N CA 1.565 54.646 53.050 0.052 0.000 0.852 92 N CB -0.574 37.945 38.487 0.053 0.000 1.003 92 N HN 0.282 nan 8.380 nan 0.000 0.424 93 L N 1.906 123.180 121.223 0.085 0.000 2.012 93 L HA -0.126 4.213 4.340 -0.000 0.000 0.210 93 L C 2.019 178.939 176.870 0.084 0.000 1.073 93 L CA 1.721 56.611 54.840 0.084 0.000 0.748 93 L CB -0.429 41.697 42.059 0.113 0.000 0.891 93 L HN 0.092 nan 8.230 nan 0.000 0.431 94 E N -0.586 119.668 120.200 0.090 0.000 2.106 94 E HA -0.165 4.184 4.350 -0.000 0.000 0.192 94 E C 2.334 178.966 176.600 0.054 0.000 0.984 94 E CA 1.059 57.506 56.400 0.077 0.000 0.806 94 E CB -0.276 29.432 29.700 0.014 0.000 0.750 94 E HN 0.507 nan 8.360 nan 0.000 0.458 95 L N 0.826 122.073 121.223 0.040 0.000 2.012 95 L HA -0.224 4.115 4.340 -0.000 0.000 0.210 95 L C 2.587 179.478 176.870 0.035 0.000 1.073 95 L CA 1.331 56.191 54.840 0.033 0.000 0.748 95 L CB -0.481 41.594 42.059 0.027 0.000 0.891 95 L HN 0.062 nan 8.230 nan 0.000 0.431 96 K N 0.647 121.069 120.400 0.036 0.000 2.057 96 K HA -0.133 4.187 4.320 -0.000 0.000 0.207 96 K C 1.987 178.610 176.600 0.038 0.000 1.049 96 K CA 1.671 57.978 56.287 0.033 0.000 0.931 96 K CB -0.422 32.096 32.500 0.030 0.000 0.714 96 K HN 0.233 nan 8.250 nan 0.000 0.440 97 A N -0.546 122.301 122.820 0.047 0.000 1.933 97 A HA -0.138 4.181 4.320 -0.000 0.000 0.218 97 A C 2.378 179.989 177.584 0.045 0.000 1.175 97 A CA 2.254 54.321 52.037 0.050 0.000 0.628 97 A CB -1.118 17.924 19.000 0.070 0.000 0.814 97 A HN 0.439 nan 8.150 nan 0.000 0.444 98 T N -0.985 113.596 114.554 0.045 0.000 2.857 98 T HA -0.069 4.280 4.350 -0.000 0.000 0.266 98 T C 1.992 176.711 174.700 0.033 0.000 1.048 98 T CA 1.636 63.759 62.100 0.039 0.000 1.139 98 T CB -0.144 68.749 68.868 0.043 0.000 0.874 98 T HN 0.645 nan 8.240 nan 0.000 0.455 99 K N 0.786 121.206 120.400 0.033 0.000 2.026 99 K HA -0.145 4.175 4.320 -0.000 0.000 0.208 99 K C 1.710 178.333 176.600 0.038 0.000 1.048 99 K CA 1.900 58.206 56.287 0.032 0.000 0.929 99 K CB -0.116 32.402 32.500 0.030 0.000 0.713 99 K HN 0.133 nan 8.250 nan 0.000 0.439 100 D N 0.642 121.069 120.400 0.045 0.000 2.178 100 D HA -0.144 4.496 4.640 -0.000 0.000 0.201 100 D C 1.819 178.157 176.300 0.062 0.000 0.980 100 D CA 0.668 54.706 54.000 0.063 0.000 0.842 100 D CB -0.055 40.782 40.800 0.061 0.000 0.948 100 D HN 0.142 nan 8.370 nan 0.000 0.472 101 L N 0.926 122.172 121.223 0.038 0.000 2.056 101 L HA -0.061 4.279 4.340 -0.000 0.000 0.207 101 L C 2.308 179.179 176.870 0.002 0.000 1.078 101 L CA 1.380 56.231 54.840 0.019 0.000 0.749 101 L CB -0.731 41.335 42.059 0.011 0.000 0.901 101 L HN -0.013 nan 8.230 nan 0.000 0.433 102 R N -0.359 120.146 120.500 0.009 0.000 2.083 102 R HA -0.203 4.137 4.340 -0.000 0.000 0.237 102 R C 2.047 178.339 176.300 -0.014 0.000 1.137 102 R CA 1.700 57.801 56.100 0.002 0.000 0.951 102 R CB -0.342 29.965 30.300 0.013 0.000 0.851 102 R HN 0.496 nan 8.270 nan 0.000 0.434 103 E N 0.427 120.627 120.200 0.001 0.000 2.110 103 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 103 E C 2.069 178.558 176.600 -0.185 0.000 0.988 103 E CA 1.061 57.457 56.400 -0.008 0.000 0.804 103 E CB -0.112 29.641 29.700 0.088 0.000 0.745 103 E HN 0.377 nan 8.360 nan 0.000 0.458 104 A N 1.141 123.828 122.820 -0.222 0.000 1.902 104 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 104 A C 2.175 179.607 177.584 -0.252 0.000 1.181 104 A CA 1.130 52.890 52.037 -0.462 0.000 0.623 104 A CB -0.540 18.386 19.000 -0.122 0.000 0.818 104 A HN 0.143 nan 8.150 nan 0.000 0.443 105 I N -0.607 119.893 120.570 -0.117 0.000 2.315 105 I HA -0.192 3.978 4.170 -0.000 0.000 0.248 105 I C 2.337 178.415 176.117 -0.065 0.000 1.117 105 I CA 0.845 62.106 61.300 -0.064 0.000 1.404 105 I CB -0.190 37.795 38.000 -0.024 0.000 1.071 105 I HN 0.152 nan 8.210 nan 0.000 0.419 106 V N 0.432 120.309 119.914 -0.062 0.000 2.287 106 V HA -0.368 3.751 4.120 -0.000 0.000 0.248 106 V C 2.497 178.549 176.094 -0.070 0.000 1.053 106 V CA 2.466 64.740 62.300 -0.044 0.000 1.027 106 V CB -0.870 30.944 31.823 -0.016 0.000 0.646 106 V HN 0.496 nan 8.190 nan 0.000 0.447 107 H N -0.661 118.294 119.070 -0.191 0.000 2.353 107 H HA -0.184 4.372 4.556 -0.000 0.000 0.300 107 H C 2.274 177.509 175.328 -0.156 0.000 1.090 107 H CA 2.335 58.278 56.048 -0.175 0.000 1.327 107 H CB -0.514 29.107 29.762 -0.235 0.000 1.383 107 H HN 0.449 nan 8.280 nan 0.000 0.508 108 C N 0.476 119.656 119.300 -0.199 0.000 2.413 108 C HA -0.123 4.337 4.460 -0.000 0.000 0.276 108 C C 2.653 177.475 174.990 -0.280 0.000 1.248 108 C CA 1.415 60.305 59.018 -0.213 0.000 1.742 108 C CB -0.748 26.933 27.740 -0.098 0.000 2.017 108 C HN 0.692 nan 8.230 nan 0.000 0.481 109 E N 0.869 120.963 120.200 -0.177 0.000 2.077 109 E HA -0.228 4.122 4.350 -0.000 0.000 0.193 109 E C 2.126 178.610 176.600 -0.192 0.000 0.989 109 E CA 1.514 57.857 56.400 -0.095 0.000 0.800 109 E CB -0.408 29.302 29.700 0.016 0.000 0.746 109 E HN 0.657 nan 8.360 nan 0.000 0.452 110 Q N -0.609 119.024 119.800 -0.279 0.000 2.084 110 Q HA -0.097 4.243 4.340 -0.000 0.000 0.202 110 Q C 1.859 177.509 176.000 -0.583 0.000 0.978 110 Q CA 1.863 57.466 55.803 -0.333 0.000 0.844 110 Q CB 0.105 28.662 28.738 -0.302 0.000 0.898 110 Q HN 0.398 nan 8.270 nan 0.000 0.426 111 V N -3.557 115.971 119.914 -0.643 0.000 3.514 111 V HA 0.141 4.261 4.120 -0.000 0.000 0.301 111 V C -0.476 175.254 176.094 -0.607 0.000 1.346 111 V CA 0.475 62.395 62.300 -0.632 0.000 1.156 111 V CB -0.994 30.565 31.823 -0.439 0.000 1.029 111 V HN 0.553 nan 8.190 nan 0.000 0.428 112 H N -1.078 117.716 119.070 -0.460 0.000 2.936 112 H HA -0.157 4.399 4.556 -0.000 0.000 0.276 112 H C 0.232 175.022 175.328 -0.897 0.000 1.216 112 H CA 0.801 56.334 56.048 -0.860 0.000 1.132 112 H CB -1.485 28.040 29.762 -0.394 0.000 1.303 112 H HN 0.629 nan 8.280 nan 0.000 0.370 113 D N 0.284 120.389 120.400 -0.493 0.000 2.522 113 D HA 0.063 4.703 4.640 -0.000 0.000 0.218 113 D C 0.457 176.643 176.300 -0.189 0.000 1.149 113 D CA -0.187 53.669 54.000 -0.240 0.000 0.981 113 D CB -0.154 40.577 40.800 -0.114 0.000 1.041 113 D HN 0.363 nan 8.370 nan 0.000 0.518 114 Y N 1.073 121.404 120.300 0.052 0.000 2.519 114 Y HA -0.045 4.505 4.550 -0.000 0.000 0.287 114 Y C 2.232 178.150 175.900 0.030 0.000 1.128 114 Y CA 0.094 58.216 58.100 0.036 0.000 1.282 114 Y CB -0.058 38.423 38.460 0.034 0.000 1.027 114 Y HN 0.205 nan 8.280 nan 0.000 0.551 115 V N -1.364 118.643 119.914 0.155 0.000 2.346 115 V HA -0.216 3.904 4.120 -0.000 0.000 0.244 115 V C 2.240 178.380 176.094 0.076 0.000 1.037 115 V CA 1.936 64.297 62.300 0.102 0.000 1.029 115 V CB -0.846 31.028 31.823 0.086 0.000 0.663 115 V HN 0.284 nan 8.190 nan 0.000 0.454 116 S N -0.296 115.446 115.700 0.070 0.000 2.374 116 S HA -0.271 4.199 4.470 -0.000 0.000 0.227 116 S C 2.130 176.755 174.600 0.041 0.000 1.037 116 S CA 1.916 60.148 58.200 0.055 0.000 1.024 116 S CB -0.441 62.788 63.200 0.048 0.000 0.861 116 S HN 0.502 nan 8.310 nan 0.000 0.456 117 R N 1.000 121.525 120.500 0.042 0.000 2.073 117 R HA -0.168 4.172 4.340 -0.000 0.000 0.234 117 R C 1.913 178.241 176.300 0.047 0.000 1.134 117 R CA 2.013 58.139 56.100 0.042 0.000 0.952 117 R CB -0.567 29.778 30.300 0.076 0.000 0.850 117 R HN 0.325 nan 8.270 nan 0.000 0.433 118 D N 0.433 120.872 120.400 0.064 0.000 2.117 118 D HA -0.171 4.469 4.640 -0.000 0.000 0.197 118 D C 2.075 178.393 176.300 0.031 0.000 0.987 118 D CA 0.948 54.977 54.000 0.048 0.000 0.829 118 D CB -0.112 40.719 40.800 0.053 0.000 0.961 118 D HN 0.271 nan 8.370 nan 0.000 0.460 119 L N -0.029 121.213 121.223 0.032 0.000 2.042 119 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 119 L C 2.110 178.983 176.870 0.006 0.000 1.076 119 L CA 1.205 56.059 54.840 0.023 0.000 0.749 119 L CB -0.216 41.862 42.059 0.031 0.000 0.893 119 L HN 0.163 nan 8.230 nan 0.000 0.432 120 L N -0.149 121.078 121.223 0.007 0.000 2.109 120 L HA -0.200 4.140 4.340 -0.000 0.000 0.207 120 L C 2.718 179.577 176.870 -0.018 0.000 1.086 120 L CA 1.058 55.891 54.840 -0.010 0.000 0.760 120 L CB -0.618 41.439 42.059 -0.003 0.000 0.910 120 L HN 0.307 nan 8.230 nan 0.000 0.437 121 K N 0.258 120.657 120.400 -0.001 0.000 2.147 121 K HA -0.199 4.120 4.320 -0.000 0.000 0.205 121 K C 1.458 178.054 176.600 -0.006 0.000 1.049 121 K CA 1.544 57.832 56.287 0.002 0.000 0.936 121 K CB 0.046 32.555 32.500 0.015 0.000 0.722 121 K HN 0.271 nan 8.250 nan 0.000 0.446 122 D N 0.699 121.094 120.400 -0.008 0.000 2.123 122 D HA -0.088 4.552 4.640 -0.000 0.000 0.200 122 D C 1.949 178.221 176.300 -0.047 0.000 0.976 122 D CA 0.863 54.861 54.000 -0.004 0.000 0.831 122 D CB -0.093 40.716 40.800 0.014 0.000 0.974 122 D HN 0.251 nan 8.370 nan 0.000 0.469 123 I N 0.506 121.001 120.570 -0.124 0.000 2.226 123 I HA -0.233 3.937 4.170 -0.000 0.000 0.245 123 I C 2.313 178.328 176.117 -0.169 0.000 1.100 123 I CA 0.460 61.571 61.300 -0.316 0.000 1.374 123 I CB -0.108 37.678 38.000 -0.356 0.000 1.057 123 I HN 0.016 nan 8.210 nan 0.000 0.413 124 L N 1.089 122.268 121.223 -0.073 0.000 2.046 124 L HA -0.239 4.101 4.340 -0.000 0.000 0.208 124 L C 2.450 179.326 176.870 0.010 0.000 1.077 124 L CA 1.954 56.783 54.840 -0.019 0.000 0.747 124 L CB -0.756 41.301 42.059 -0.004 0.000 0.896 124 L HN 0.281 nan 8.230 nan 0.000 0.432 125 E N -1.180 119.026 120.200 0.010 0.000 2.110 125 E HA -0.193 4.156 4.350 -0.000 0.000 0.193 125 E C 1.998 178.632 176.600 0.058 0.000 0.988 125 E CA 1.360 57.781 56.400 0.034 0.000 0.804 125 E CB -0.019 29.700 29.700 0.032 0.000 0.745 125 E HN 0.590 nan 8.360 nan 0.000 0.458 126 S N 0.735 116.470 115.700 0.058 0.000 2.387 126 S HA -0.102 4.368 4.470 -0.000 0.000 0.226 126 S C 1.637 176.332 174.600 0.159 0.000 1.026 126 S CA 0.883 59.153 58.200 0.116 0.000 0.972 126 S CB -0.121 63.193 63.200 0.189 0.000 0.814 126 S HN 0.302 nan 8.310 nan 0.000 0.477 127 E N 1.604 121.879 120.200 0.126 0.000 2.077 127 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 127 E C 1.934 178.633 176.600 0.166 0.000 0.989 127 E CA 0.847 57.355 56.400 0.179 0.000 0.800 127 E CB -0.328 29.441 29.700 0.114 0.000 0.746 127 E HN 0.617 nan 8.360 nan 0.000 0.452 128 E N 0.884 121.151 120.200 0.112 0.000 2.077 128 E HA -0.184 4.165 4.350 -0.000 0.000 0.193 128 E C 2.037 178.714 176.600 0.129 0.000 0.989 128 E CA 0.912 57.371 56.400 0.099 0.000 0.800 128 E CB -0.053 29.687 29.700 0.068 0.000 0.746 128 E HN 0.328 nan 8.360 nan 0.000 0.452 129 E N -0.392 119.892 120.200 0.140 0.000 2.153 129 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 129 E C 1.958 178.708 176.600 0.251 0.000 0.988 129 E CA 0.856 57.352 56.400 0.159 0.000 0.811 129 E CB -0.112 29.665 29.700 0.129 0.000 0.746 129 E HN 0.397 nan 8.360 nan 0.000 0.466 130 H N 0.098 119.250 119.070 0.135 0.000 2.357 130 H HA -0.059 4.497 4.556 -0.000 0.000 0.301 130 H C 2.177 177.617 175.328 0.187 0.000 1.082 130 H CA 0.950 57.097 56.048 0.166 0.000 1.342 130 H CB 0.159 30.006 29.762 0.141 0.000 1.389 130 H HN 0.097 nan 8.280 nan 0.000 0.511 131 I N 0.665 121.332 120.570 0.162 0.000 2.208 131 I HA -0.292 3.878 4.170 -0.000 0.000 0.245 131 I C 2.272 178.444 176.117 0.092 0.000 1.097 131 I CA 1.710 63.048 61.300 0.064 0.000 1.363 131 I CB -0.276 37.753 38.000 0.049 0.000 1.051 131 I HN 0.393 nan 8.210 nan 0.000 0.413 132 D N 0.206 120.683 120.400 0.129 0.000 2.097 132 D HA -0.295 4.345 4.640 -0.000 0.000 0.195 132 D C 2.165 178.533 176.300 0.114 0.000 0.989 132 D CA 1.451 55.513 54.000 0.104 0.000 0.827 132 D CB -0.241 40.624 40.800 0.108 0.000 0.966 132 D HN 0.382 nan 8.370 nan 0.000 0.456 133 Y N 0.271 120.627 120.300 0.095 0.000 2.114 133 Y HA -0.209 4.341 4.550 -0.000 0.000 0.282 133 Y C 1.883 177.803 175.900 0.032 0.000 1.165 133 Y CA 1.388 59.535 58.100 0.078 0.000 1.148 133 Y CB -0.407 38.147 38.460 0.156 0.000 0.972 133 Y HN 0.038 nan 8.280 nan 0.000 0.504 134 L N 0.879 122.142 121.223 0.066 0.000 2.027 134 L HA -0.172 4.167 4.340 -0.000 0.000 0.206 134 L C 2.388 179.165 176.870 -0.154 0.000 1.074 134 L CA 1.902 56.696 54.840 -0.077 0.000 0.745 134 L CB -1.452 40.614 42.059 0.012 0.000 0.898 134 L HN 0.375 nan 8.230 nan 0.000 0.433 135 E N -1.188 118.960 120.200 -0.086 0.000 2.077 135 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 135 E C 1.952 178.475 176.600 -0.128 0.000 0.989 135 E CA 1.788 58.137 56.400 -0.086 0.000 0.800 135 E CB -0.026 29.649 29.700 -0.042 0.000 0.746 135 E HN 0.467 nan 8.360 nan 0.000 0.452 136 T N 1.348 115.818 114.554 -0.139 0.000 2.720 136 T HA -0.177 4.173 4.350 -0.000 0.000 0.268 136 T C 1.768 176.325 174.700 -0.238 0.000 1.037 136 T CA 1.125 63.133 62.100 -0.154 0.000 1.144 136 T CB -0.120 68.675 68.868 -0.122 0.000 0.864 136 T HN 0.106 nan 8.240 nan 0.000 0.444 137 Q N 0.452 120.021 119.800 -0.386 0.000 2.079 137 Q HA 0.062 4.401 4.340 -0.000 0.000 0.200 137 Q C 2.425 178.108 176.000 -0.528 0.000 0.974 137 Q CA 0.769 56.290 55.803 -0.471 0.000 0.840 137 Q CB -0.790 27.601 28.738 -0.578 0.000 0.898 137 Q HN 0.345 nan 8.270 nan 0.000 0.430 138 L N 0.535 121.537 121.223 -0.367 0.000 2.042 138 L HA -0.101 4.238 4.340 -0.000 0.000 0.210 138 L C 2.322 179.049 176.870 -0.239 0.000 1.076 138 L CA 2.152 56.819 54.840 -0.287 0.000 0.749 138 L CB -1.735 40.218 42.059 -0.176 0.000 0.893 138 L HN 0.312 nan 8.230 nan 0.000 0.432 139 G N -1.272 107.414 108.800 -0.190 0.000 2.432 139 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.219 139 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.219 139 G C 1.762 176.579 174.900 -0.138 0.000 1.135 139 G CA 0.528 45.548 45.100 -0.134 0.000 0.767 139 G HN 0.362 nan 8.290 nan 0.000 0.550 140 L N -0.039 121.074 121.223 -0.183 0.000 2.109 140 L HA 0.088 4.428 4.340 -0.000 0.000 0.207 140 L C 2.765 179.544 176.870 -0.151 0.000 1.086 140 L CA 0.356 55.129 54.840 -0.111 0.000 0.760 140 L CB -0.271 41.784 42.059 -0.008 0.000 0.910 140 L HN 0.167 nan 8.230 nan 0.000 0.437 141 I N -0.488 119.858 120.570 -0.372 0.000 2.194 141 I HA -0.328 3.842 4.170 -0.000 0.000 0.246 141 I C 2.669 178.713 176.117 -0.123 0.000 1.093 141 I CA 1.160 62.288 61.300 -0.288 0.000 1.355 141 I CB -0.216 37.550 38.000 -0.390 0.000 1.046 141 I HN 0.382 nan 8.210 nan 0.000 0.413 142 Q N 0.717 120.448 119.800 -0.116 0.000 2.049 142 Q HA -0.137 4.203 4.340 -0.000 0.000 0.198 142 Q C 2.189 178.163 176.000 -0.042 0.000 0.971 142 Q CA 1.403 57.165 55.803 -0.069 0.000 0.833 142 Q CB -0.280 28.418 28.738 -0.066 0.000 0.896 142 Q HN 0.530 nan 8.270 nan 0.000 0.434 143 K N 0.425 120.801 120.400 -0.039 0.000 2.103 143 K HA -0.055 4.264 4.320 -0.000 0.000 0.204 143 K C 2.047 178.647 176.600 -0.000 0.000 1.052 143 K CA 1.554 57.831 56.287 -0.017 0.000 0.945 143 K CB 0.062 32.553 32.500 -0.014 0.000 0.722 143 K HN 0.201 nan 8.250 nan 0.000 0.443 144 V N -2.660 117.263 119.914 0.016 0.000 3.644 144 V HA 0.337 4.457 4.120 -0.000 0.000 0.267 144 V C 0.541 176.658 176.094 0.038 0.000 1.277 144 V CA 0.169 62.492 62.300 0.038 0.000 1.096 144 V CB -0.334 31.534 31.823 0.074 0.000 0.828 144 V HN 0.343 nan 8.190 nan 0.000 0.446 145 G N 0.332 109.146 108.800 0.025 0.000 2.721 145 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.686 145 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.686 145 G C -0.324 174.608 174.900 0.054 0.000 1.236 145 G CA -0.075 45.038 45.100 0.021 0.000 0.786 145 G HN 0.664 nan 8.290 nan 0.000 0.616 146 L N 0.938 122.182 121.223 0.035 0.000 2.012 146 L HA 0.020 4.360 4.340 -0.000 0.000 0.210 146 L C 2.631 179.555 176.870 0.090 0.000 1.073 146 L CA 3.116 57.995 54.840 0.064 0.000 0.748 146 L CB -0.577 41.496 42.059 0.023 0.000 0.891 146 L HN 0.837 nan 8.230 nan 0.000 0.431 147 E N -0.646 119.581 120.200 0.045 0.000 2.058 147 E HA -0.244 4.105 4.350 -0.000 0.000 0.194 147 E C 1.934 178.553 176.600 0.032 0.000 0.997 147 E CA 1.423 57.840 56.400 0.029 0.000 0.801 147 E CB -0.217 29.488 29.700 0.008 0.000 0.746 147 E HN 0.538 nan 8.360 nan 0.000 0.450 148 N N 0.198 118.923 118.700 0.041 0.000 2.120 148 N HA -0.174 4.566 4.740 -0.000 0.000 0.188 148 N C 1.639 177.177 175.510 0.047 0.000 1.024 148 N CA 0.907 53.975 53.050 0.030 0.000 0.852 148 N CB -0.518 37.990 38.487 0.035 0.000 1.003 148 N HN 0.234 nan 8.380 nan 0.000 0.424 149 Y N 1.774 122.079 120.300 0.008 0.000 2.128 149 Y HA -0.136 4.414 4.550 -0.000 0.000 0.284 149 Y C 2.148 178.101 175.900 0.088 0.000 1.154 149 Y CA 1.519 59.643 58.100 0.040 0.000 1.149 149 Y CB -0.432 38.016 38.460 -0.021 0.000 0.976 149 Y HN -0.012 nan 8.280 nan 0.000 0.505 150 L N 0.154 121.391 121.223 0.023 0.000 2.083 150 L HA -0.243 4.097 4.340 -0.000 0.000 0.209 150 L C 2.673 179.497 176.870 -0.078 0.000 1.083 150 L CA 1.836 56.654 54.840 -0.038 0.000 0.752 150 L CB -0.782 41.300 42.059 0.038 0.000 0.899 150 L HN 0.343 nan 8.230 nan 0.000 0.433 151 Q N 0.113 119.869 119.800 -0.073 0.000 2.124 151 Q HA -0.187 4.153 4.340 -0.000 0.000 0.202 151 Q C 2.092 177.978 176.000 -0.189 0.000 0.977 151 Q CA 1.815 57.547 55.803 -0.118 0.000 0.850 151 Q CB 0.028 28.716 28.738 -0.084 0.000 0.901 151 Q HN 0.384 nan 8.270 nan 0.000 0.429 152 S N -0.279 115.305 115.700 -0.193 0.000 2.547 152 S HA -0.086 4.384 4.470 -0.000 0.000 0.235 152 S C 0.199 174.466 174.600 -0.555 0.000 0.980 152 S CA 0.763 58.777 58.200 -0.310 0.000 0.941 152 S CB -0.112 62.913 63.200 -0.292 0.000 0.763 152 S HN 0.502 nan 8.310 nan 0.000 0.532 153 H N -0.888 117.982 119.070 -0.332 0.000 2.785 153 H HA 0.400 4.956 4.556 -0.000 0.000 0.268 153 H C 1.433 176.639 175.328 -0.203 0.000 1.153 153 H CA -0.150 55.720 56.048 -0.297 0.000 1.111 153 H CB 0.091 29.590 29.762 -0.439 0.000 1.633 153 H HN 0.246 nan 8.280 nan 0.000 0.576 154 M N -0.536 118.959 119.600 -0.174 0.000 2.123 154 M HA -0.026 4.454 4.480 -0.000 0.000 0.263 154 M C 0.158 176.403 176.300 -0.091 0.000 1.069 154 M CA 1.498 56.691 55.300 -0.179 0.000 1.133 154 M CB 0.005 32.373 32.600 -0.386 0.000 1.356 154 M HN 0.348 nan 8.290 nan 0.000 0.415 155 H N 0.325 119.367 119.070 -0.046 0.000 2.467 155 H HA 0.226 4.782 4.556 -0.000 0.000 0.331 155 H C -0.252 175.046 175.328 -0.049 0.000 1.120 155 H CA -1.023 55.002 56.048 -0.038 0.000 1.270 155 H CB 0.986 30.722 29.762 -0.042 0.000 1.466 155 H HN 0.174 nan 8.280 nan 0.000 0.504 156 E N 0.000 120.261 120.200 0.102 0.000 2.725 156 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 156 E CA 0.000 56.429 56.400 0.048 0.000 0.976 156 E CB 0.000 29.724 29.700 0.041 0.000 0.812 156 E HN 0.000 nan 8.360 nan 0.000 0.440