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 3cf8_1_C DATA FIRST_RESID 9 DATA SEQUENCE QSQFFIEHIL QILPHRYPML LVDRITELQA NQKIVAYKNI TFNEDVFNGH DATA SEQUENCE FPNKPIFPGV LIVEGMAQSG GFLAFTSLWG FDPEIAKTKI VYFMTIDKVK DATA SEQUENCE FRIPVTPGDR LEYHLEVLKH KGMIWQVGGT AQVDGKVVAE AELKAMIAER 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 9 Q HA 0.000 nan 4.340 nan 0.000 0.214 9 Q C 0.000 175.898 176.000 -0.170 0.000 1.003 9 Q CA 0.000 55.641 55.803 -0.270 0.000 1.022 9 Q CB 0.000 28.222 28.738 -0.860 0.000 1.108 10 S N -0.831 114.709 115.700 -0.268 0.000 2.641 10 S HA 0.083 4.554 4.470 0.002 0.000 0.239 10 S C 0.347 174.867 174.600 -0.133 0.000 1.081 10 S CA 0.046 58.194 58.200 -0.085 0.000 0.904 10 S CB 0.398 63.566 63.200 -0.055 0.000 0.803 10 S HN 0.497 nan 8.310 nan 0.000 0.510 11 Q N -0.000 119.589 119.800 -0.351 0.000 2.307 11 Q HA 0.622 4.963 4.340 0.002 0.000 0.262 11 Q C -2.033 173.577 176.000 -0.649 0.000 0.961 11 Q CA -0.767 54.818 55.803 -0.364 0.000 0.882 11 Q CB 0.944 29.498 28.738 -0.306 0.000 1.264 11 Q HN 0.398 nan 8.270 nan 0.000 0.446 12 F N 3.042 122.778 119.950 -0.357 0.000 2.507 12 F HA 0.498 5.026 4.527 0.002 0.000 0.325 12 F C -0.635 174.999 175.800 -0.276 0.000 1.116 12 F CA -0.610 57.246 58.000 -0.239 0.000 0.930 12 F CB 1.073 40.011 39.000 -0.104 0.000 1.146 12 F HN 0.478 nan 8.300 nan 0.000 0.447 13 F N 2.008 122.233 119.950 0.458 0.000 2.403 13 F HA 0.343 4.871 4.527 0.002 0.000 0.326 13 F C 1.494 177.366 175.800 0.121 0.000 1.099 13 F CA -0.585 57.536 58.000 0.202 0.000 1.036 13 F CB 0.371 39.449 39.000 0.130 0.000 1.336 13 F HN 0.383 nan 8.300 nan 0.000 0.497 14 I N 1.091 121.791 120.570 0.216 0.000 2.264 14 I HA -0.230 3.941 4.170 0.002 0.000 0.248 14 I C 2.136 178.302 176.117 0.081 0.000 1.111 14 I CA 1.589 62.946 61.300 0.094 0.000 1.382 14 I CB -0.584 37.450 38.000 0.055 0.000 1.060 14 I HN 0.662 nan 8.210 nan 0.000 0.418 15 E N -0.179 120.032 120.200 0.017 0.000 2.097 15 E HA -0.283 4.068 4.350 0.002 0.000 0.196 15 E C 2.087 178.688 176.600 0.002 0.000 1.000 15 E CA 2.107 58.459 56.400 -0.080 0.000 0.804 15 E CB -0.207 29.330 29.700 -0.271 0.000 0.740 15 E HN 0.735 nan 8.360 nan 0.000 0.454 16 H N -1.124 118.129 119.070 0.306 0.000 2.403 16 H HA 0.093 4.651 4.556 0.003 0.000 0.298 16 H C 1.969 177.612 175.328 0.524 0.000 1.059 16 H CA 1.142 57.496 56.048 0.510 0.000 1.363 16 H CB 0.037 30.077 29.762 0.464 0.000 1.410 16 H HN 0.141 nan 8.280 nan 0.000 0.528 17 I N 0.535 121.345 120.570 0.400 0.000 2.286 17 I HA -0.231 3.940 4.170 0.002 0.000 0.248 17 I C 1.751 177.987 176.117 0.199 0.000 1.115 17 I CA 1.065 62.512 61.300 0.245 0.000 1.392 17 I CB -0.171 37.831 38.000 0.002 0.000 1.065 17 I HN 0.226 nan 8.210 nan 0.000 0.418 18 L N 0.028 121.344 121.223 0.154 0.000 2.265 18 L HA -0.208 4.133 4.340 0.002 0.000 0.215 18 L C 2.300 179.219 176.870 0.081 0.000 1.117 18 L CA 1.258 56.158 54.840 0.100 0.000 0.782 18 L CB -0.375 41.729 42.059 0.074 0.000 0.914 18 L HN 0.354 nan 8.230 nan 0.000 0.441 19 Q N -1.005 118.871 119.800 0.127 0.000 2.408 19 Q HA 0.023 4.364 4.340 0.002 0.000 0.205 19 Q C 1.677 177.613 176.000 -0.106 0.000 0.919 19 Q CA 0.451 56.273 55.803 0.032 0.000 0.932 19 Q CB 0.609 29.401 28.738 0.090 0.000 1.058 19 Q HN 0.448 nan 8.270 nan 0.000 0.517 20 I N -0.090 120.449 120.570 -0.052 0.000 2.947 20 I HA 0.069 4.241 4.170 0.002 0.000 0.263 20 I C 0.910 176.871 176.117 -0.260 0.000 1.130 20 I CA 0.550 61.679 61.300 -0.285 0.000 1.448 20 I CB -0.274 37.567 38.000 -0.265 0.000 1.222 20 I HN 0.085 nan 8.210 nan 0.000 0.453 21 L N 3.412 124.621 121.223 -0.024 0.000 2.350 21 L HA 0.191 4.532 4.340 0.002 0.000 0.275 21 L C -1.148 175.753 176.870 0.052 0.000 1.099 21 L CA -1.169 53.704 54.840 0.056 0.000 0.808 21 L CB 0.534 42.678 42.059 0.141 0.000 1.149 21 L HN -0.030 nan 8.230 nan 0.000 0.442 22 P HA -0.051 nan 4.420 nan 0.000 0.231 22 P C 0.120 177.400 177.300 -0.033 0.000 1.168 22 P CA 0.477 63.554 63.100 -0.038 0.000 0.779 22 P CB 0.078 31.710 31.700 -0.112 0.000 0.844 23 H N 0.751 119.804 119.070 -0.029 0.000 3.001 23 H HA 0.202 4.759 4.556 0.002 0.000 0.334 23 H C 1.069 176.392 175.328 -0.009 0.000 1.034 23 H CA 0.874 56.907 56.048 -0.025 0.000 1.420 23 H CB 0.241 29.983 29.762 -0.033 0.000 1.405 23 H HN -0.059 nan 8.280 nan 0.000 0.593 24 R N 1.162 121.718 120.500 0.093 0.000 2.885 24 R HA 0.193 4.535 4.340 0.002 0.000 0.260 24 R C -0.955 175.401 176.300 0.093 0.000 1.107 24 R CA -1.319 54.834 56.100 0.088 0.000 0.978 24 R CB 0.675 31.013 30.300 0.063 0.000 1.227 24 R HN 0.639 nan 8.270 nan 0.000 0.473 25 Y N 3.667 123.974 120.300 0.011 0.000 2.717 25 Y HA 0.043 4.595 4.550 0.003 0.000 0.330 25 Y C -1.036 174.859 175.900 -0.008 0.000 1.217 25 Y CA -0.366 57.735 58.100 0.002 0.000 1.506 25 Y CB 0.565 39.025 38.460 -0.001 0.000 1.268 25 Y HN 0.296 nan 8.280 nan 0.000 0.561 26 P HA 0.154 nan 4.420 nan 0.000 0.241 26 P C -0.399 176.670 177.300 -0.385 0.000 1.783 26 P CA 0.189 62.707 63.100 -0.971 0.000 1.052 26 P CB 0.352 31.421 31.700 -1.051 0.000 1.594 27 M N -0.478 119.015 119.600 -0.178 0.000 2.340 27 M HA 0.202 4.684 4.480 0.002 0.000 0.345 27 M C -0.091 176.225 176.300 0.026 0.000 1.008 27 M CA -0.574 54.687 55.300 -0.064 0.000 0.987 27 M CB 0.474 33.060 32.600 -0.022 0.000 1.598 27 M HN 0.004 nan 8.290 nan 0.000 0.569 28 L N 2.035 123.270 121.223 0.020 0.000 2.268 28 L HA 0.344 4.685 4.340 0.002 0.000 0.289 28 L C -0.017 176.845 176.870 -0.013 0.000 1.064 28 L CA 0.453 55.302 54.840 0.015 0.000 0.824 28 L CB 0.148 42.242 42.059 0.058 0.000 1.202 28 L HN 0.235 nan 8.230 nan 0.000 0.433 29 L N 6.081 127.269 121.223 -0.058 0.000 3.110 29 L HA 0.386 4.727 4.340 0.002 0.000 0.266 29 L C -0.702 176.183 176.870 0.025 0.000 1.257 29 L CA -0.243 54.603 54.840 0.010 0.000 1.038 29 L CB 0.406 42.494 42.059 0.048 0.000 1.395 29 L HN 0.299 nan 8.230 nan 0.000 0.566 30 V N -0.993 118.894 119.914 -0.045 0.000 2.525 30 V HA 0.289 4.411 4.120 0.002 0.000 0.299 30 V C -0.159 175.862 176.094 -0.121 0.000 1.034 30 V CA -0.473 61.794 62.300 -0.055 0.000 0.863 30 V CB 2.261 33.987 31.823 -0.162 0.000 0.999 30 V HN 0.071 nan 8.190 nan 0.000 0.423 31 D N 2.593 122.873 120.400 -0.201 0.000 2.324 31 D HA 0.169 4.810 4.640 0.002 0.000 0.212 31 D C 0.814 176.920 176.300 -0.322 0.000 0.984 31 D CA 0.618 54.474 54.000 -0.239 0.000 0.885 31 D CB 0.878 41.520 40.800 -0.264 0.000 0.996 31 D HN 0.453 nan 8.370 nan 0.000 0.505 32 R N 0.259 120.443 120.500 -0.527 0.000 2.594 32 R HA 0.303 4.644 4.340 0.002 0.000 0.265 32 R C -1.785 174.267 176.300 -0.414 0.000 1.070 32 R CA -0.503 55.299 56.100 -0.496 0.000 0.909 32 R CB 1.627 31.572 30.300 -0.591 0.000 1.243 32 R HN -0.216 nan 8.270 nan 0.000 0.455 33 I N 4.046 124.434 120.570 -0.303 0.000 2.330 33 I HA 0.180 4.351 4.170 0.002 0.000 0.289 33 I C 1.404 177.455 176.117 -0.109 0.000 1.001 33 I CA -0.343 60.846 61.300 -0.185 0.000 1.193 33 I CB 1.383 39.276 38.000 -0.180 0.000 1.345 33 I HN 0.869 nan 8.210 nan 0.000 0.461 34 T N 1.554 116.084 114.554 -0.039 0.000 3.040 34 T HA 0.255 4.607 4.350 0.002 0.000 0.252 34 T C 0.559 175.254 174.700 -0.010 0.000 1.064 34 T CA 0.198 62.281 62.100 -0.029 0.000 1.110 34 T CB 0.481 69.364 68.868 0.024 0.000 0.921 34 T HN 0.568 nan 8.240 nan 0.000 0.480 35 E N 0.132 120.343 120.200 0.017 0.000 2.308 35 E HA 0.639 4.990 4.350 0.002 0.000 0.275 35 E C -2.185 174.472 176.600 0.095 0.000 0.890 35 E CA -0.850 55.576 56.400 0.044 0.000 0.754 35 E CB 2.684 32.399 29.700 0.025 0.000 1.207 35 E HN 0.116 nan 8.360 nan 0.000 0.426 36 L N 2.320 123.624 121.223 0.134 0.000 2.528 36 L HA 0.279 4.620 4.340 0.002 0.000 0.267 36 L C -1.673 175.283 176.870 0.143 0.000 0.961 36 L CA -0.019 54.928 54.840 0.177 0.000 0.866 36 L CB 1.740 43.993 42.059 0.322 0.000 1.248 36 L HN 0.477 nan 8.230 nan 0.000 0.404 37 Q N 4.329 124.199 119.800 0.117 0.000 2.381 37 Q HA 0.690 5.031 4.340 0.002 0.000 0.263 37 Q C -0.116 175.945 176.000 0.100 0.000 1.030 37 Q CA -0.765 55.097 55.803 0.098 0.000 0.772 37 Q CB 1.915 30.703 28.738 0.082 0.000 1.232 37 Q HN 0.839 nan 8.270 nan 0.000 0.476 38 A N 2.982 125.859 122.820 0.095 0.000 2.584 38 A HA -0.083 4.238 4.320 0.002 0.000 0.239 38 A C 0.427 178.073 177.584 0.104 0.000 1.043 38 A CA 0.834 52.922 52.037 0.085 0.000 0.756 38 A CB -0.369 18.670 19.000 0.065 0.000 0.963 38 A HN 1.087 nan 8.150 nan 0.000 0.511 39 N N 0.192 118.984 118.700 0.152 0.000 2.900 39 N HA -0.274 4.468 4.740 0.002 0.000 0.240 39 N C 0.818 176.428 175.510 0.166 0.000 0.953 39 N CA 2.053 55.226 53.050 0.206 0.000 0.950 39 N CB -0.841 37.731 38.487 0.143 0.000 1.102 39 N HN 0.853 nan 8.380 nan 0.000 0.593 40 Q N -0.588 119.295 119.800 0.138 0.000 2.579 40 Q HA 0.240 4.581 4.340 0.002 0.000 0.198 40 Q C -0.170 175.901 176.000 0.118 0.000 0.769 40 Q CA 0.487 56.358 55.803 0.113 0.000 0.861 40 Q CB 0.634 29.424 28.738 0.087 0.000 1.227 40 Q HN 0.407 nan 8.270 nan 0.000 0.615 41 K N -0.288 120.178 120.400 0.111 0.000 2.575 41 K HA 0.616 4.938 4.320 0.002 0.000 0.279 41 K C -1.699 174.961 176.600 0.099 0.000 0.969 41 K CA -0.676 55.675 56.287 0.107 0.000 0.868 41 K CB 1.921 34.482 32.500 0.101 0.000 1.457 41 K HN 0.110 nan 8.250 nan 0.000 0.426 42 I N 1.823 122.446 120.570 0.089 0.000 2.582 42 I HA 0.476 4.647 4.170 0.002 0.000 0.292 42 I C -1.600 174.524 176.117 0.011 0.000 1.066 42 I CA -1.184 60.158 61.300 0.069 0.000 1.053 42 I CB 2.170 40.219 38.000 0.081 0.000 1.241 42 I HN 0.527 nan 8.210 nan 0.000 0.421 43 V N 7.161 127.054 119.914 -0.034 0.000 2.409 43 V HA 0.867 4.988 4.120 0.002 0.000 0.291 43 V C -0.006 176.047 176.094 -0.069 0.000 1.020 43 V CA -0.268 61.937 62.300 -0.159 0.000 0.848 43 V CB 0.978 32.655 31.823 -0.245 0.000 0.990 43 V HN 0.843 nan 8.190 nan 0.000 0.430 44 A N 4.680 127.488 122.820 -0.020 0.000 2.530 44 A HA 1.075 5.397 4.320 0.002 0.000 0.288 44 A C -1.451 176.222 177.584 0.148 0.000 1.172 44 A CA -0.644 51.418 52.037 0.042 0.000 0.733 44 A CB 2.250 21.256 19.000 0.010 0.000 1.320 44 A HN 1.387 nan 8.150 nan 0.000 0.419 45 Y N -1.277 119.000 120.300 -0.038 0.000 2.609 45 Y HA 0.785 5.336 4.550 0.002 0.000 0.336 45 Y C -1.039 174.819 175.900 -0.070 0.000 1.129 45 Y CA -1.020 56.987 58.100 -0.155 0.000 1.040 45 Y CB 1.436 39.787 38.460 -0.182 0.000 1.310 45 Y HN 0.686 nan 8.280 nan 0.000 0.460 46 K N 2.530 122.899 120.400 -0.051 0.000 2.426 46 K HA 0.404 4.725 4.320 0.002 0.000 0.254 46 K C -1.399 175.205 176.600 0.008 0.000 0.936 46 K CA -0.822 55.438 56.287 -0.046 0.000 0.801 46 K CB 1.168 33.678 32.500 0.018 0.000 1.139 46 K HN 0.876 nan 8.250 nan 0.000 0.424 47 N N 3.417 122.150 118.700 0.055 0.000 2.513 47 N HA 0.160 4.901 4.740 0.002 0.000 0.268 47 N C -0.412 175.071 175.510 -0.044 0.000 1.180 47 N CA -0.006 53.076 53.050 0.053 0.000 0.948 47 N CB 0.538 39.087 38.487 0.104 0.000 1.083 47 N HN 0.424 nan 8.380 nan 0.000 0.455 48 I N 1.169 121.700 120.570 -0.064 0.000 2.330 48 I HA 0.247 4.418 4.170 0.002 0.000 0.289 48 I C 0.817 176.977 176.117 0.072 0.000 1.001 48 I CA -0.310 60.957 61.300 -0.054 0.000 1.193 48 I CB 0.598 38.516 38.000 -0.137 0.000 1.345 48 I HN 0.272 nan 8.210 nan 0.000 0.461 49 T N 4.380 119.042 114.554 0.179 0.000 2.907 49 T HA 0.367 4.718 4.350 0.002 0.000 0.292 49 T C 0.590 175.437 174.700 0.244 0.000 1.043 49 T CA -0.420 61.782 62.100 0.170 0.000 1.003 49 T CB 1.154 70.109 68.868 0.144 0.000 1.084 49 T HN 0.370 nan 8.240 nan 0.000 0.483 50 F N 3.434 123.375 119.950 -0.015 0.000 2.269 50 F HA 0.124 4.651 4.527 0.001 0.000 0.301 50 F C 1.788 177.699 175.800 0.184 0.000 1.082 50 F CA 1.328 59.286 58.000 -0.069 0.000 1.360 50 F CB -0.045 38.885 39.000 -0.117 0.000 1.041 50 F HN 0.673 nan 8.300 nan 0.000 0.512 51 N N 1.192 119.996 118.700 0.174 0.000 2.581 51 N HA -0.055 4.686 4.740 0.002 0.000 0.230 51 N C -0.828 174.746 175.510 0.107 0.000 1.310 51 N CA 0.053 53.170 53.050 0.111 0.000 0.886 51 N CB -0.268 38.303 38.487 0.140 0.000 1.205 51 N HN 0.475 nan 8.380 nan 0.000 0.488 52 E N -0.240 120.041 120.200 0.136 0.000 2.199 52 E HA 0.022 4.373 4.350 0.002 0.000 0.269 52 E C -0.122 176.470 176.600 -0.012 0.000 0.899 52 E CA -0.649 55.813 56.400 0.103 0.000 0.772 52 E CB 1.767 31.530 29.700 0.106 0.000 1.155 52 E HN 0.097 nan 8.360 nan 0.000 0.408 53 D N 1.935 122.323 120.400 -0.020 0.000 2.149 53 D HA -0.169 4.473 4.640 0.002 0.000 0.198 53 D C 1.840 178.055 176.300 -0.140 0.000 0.990 53 D CA 1.574 55.542 54.000 -0.053 0.000 0.839 53 D CB 0.155 40.952 40.800 -0.005 0.000 0.948 53 D HN 0.355 nan 8.370 nan 0.000 0.460 54 V N -1.354 118.404 119.914 -0.259 0.000 2.439 54 V HA -0.264 3.858 4.120 0.002 0.000 0.253 54 V C 2.232 178.128 176.094 -0.329 0.000 1.074 54 V CA 1.608 63.684 62.300 -0.373 0.000 1.076 54 V CB -1.496 29.977 31.823 -0.584 0.000 0.664 54 V HN 0.143 nan 8.190 nan 0.000 0.461 55 F N 0.997 120.859 119.950 -0.147 0.000 2.502 55 F HA 0.023 4.551 4.527 0.001 0.000 0.298 55 F C 2.464 178.180 175.800 -0.140 0.000 1.111 55 F CA 1.028 58.934 58.000 -0.156 0.000 1.445 55 F CB -0.514 38.318 39.000 -0.280 0.000 1.081 55 F HN 0.191 nan 8.300 nan 0.000 0.558 56 N N 0.295 118.997 118.700 0.003 0.000 2.272 56 N HA -0.118 4.623 4.740 0.002 0.000 0.185 56 N C 1.925 177.462 175.510 0.045 0.000 1.014 56 N CA 1.495 54.558 53.050 0.021 0.000 0.870 56 N CB -0.366 38.119 38.487 -0.004 0.000 0.975 56 N HN 0.366 nan 8.380 nan 0.000 0.433 57 G N -2.247 106.560 108.800 0.011 0.000 3.342 57 G HA2 -0.011 3.950 3.960 0.002 0.000 0.252 57 G HA3 -0.011 3.950 3.960 0.002 0.000 0.252 57 G C -0.038 174.827 174.900 -0.059 0.000 1.011 57 G CA -0.111 44.995 45.100 0.010 0.000 0.869 57 G HN 0.282 nan 8.290 nan 0.000 0.514 58 H N -0.113 118.800 119.070 -0.261 0.000 2.429 58 H HA 0.451 5.008 4.556 0.002 0.000 0.231 58 H C -1.457 173.634 175.328 -0.394 0.000 1.416 58 H CA -0.402 55.193 56.048 -0.754 0.000 1.443 58 H CB -0.028 29.305 29.762 -0.715 0.000 1.591 58 H HN 0.039 nan 8.280 nan 0.000 0.507 59 F N 1.404 121.409 119.950 0.092 0.000 2.593 59 F HA 0.412 4.941 4.527 0.002 0.000 0.320 59 F C -1.983 173.866 175.800 0.081 0.000 1.060 59 F CA -2.589 55.416 58.000 0.008 0.000 0.940 59 F CB 1.065 40.009 39.000 -0.094 0.000 1.268 59 F HN 0.255 nan 8.300 nan 0.000 0.475 60 P HA 0.010 nan 4.420 nan 0.000 0.261 60 P C -0.112 177.290 177.300 0.169 0.000 1.173 60 P CA 0.841 64.053 63.100 0.186 0.000 0.760 60 P CB 0.229 32.012 31.700 0.137 0.000 0.783 61 N N -0.189 118.607 118.700 0.159 0.000 2.857 61 N HA -0.233 4.508 4.740 0.002 0.000 0.242 61 N C 0.107 175.684 175.510 0.113 0.000 0.983 61 N CA 1.457 54.574 53.050 0.111 0.000 0.934 61 N CB -1.008 37.519 38.487 0.067 0.000 1.115 61 N HN 0.412 nan 8.380 nan 0.000 0.593 62 K N 0.346 120.851 120.400 0.175 0.000 2.895 62 K HA 0.276 4.597 4.320 0.002 0.000 0.191 62 K C -2.863 173.888 176.600 0.251 0.000 1.117 62 K CA -1.462 54.934 56.287 0.181 0.000 0.988 62 K CB 1.047 33.644 32.500 0.161 0.000 1.181 62 K HN -0.134 nan 8.250 nan 0.000 0.598 63 P HA 0.162 nan 4.420 nan 0.000 0.269 63 P C -0.655 176.788 177.300 0.237 0.000 1.252 63 P CA 0.115 63.325 63.100 0.183 0.000 0.780 63 P CB 0.373 32.000 31.700 -0.121 0.000 0.829 64 I N 4.488 125.342 120.570 0.473 0.000 2.478 64 I HA 0.245 4.416 4.170 0.002 0.000 0.287 64 I C 0.195 176.671 176.117 0.599 0.000 1.042 64 I CA -1.160 60.422 61.300 0.471 0.000 1.067 64 I CB 1.466 39.686 38.000 0.367 0.000 1.233 64 I HN 0.134 nan 8.210 nan 0.000 0.431 65 F N 9.032 129.229 119.950 0.410 0.000 2.571 65 F HA 0.217 4.744 4.527 0.001 0.000 0.384 65 F C -1.869 173.867 175.800 -0.106 0.000 1.058 65 F CA -1.674 56.388 58.000 0.103 0.000 1.200 65 F CB 0.284 39.365 39.000 0.135 0.000 1.077 65 F HN 0.243 nan 8.300 nan 0.000 0.558 66 P HA 0.039 nan 4.420 nan 0.000 0.262 66 P C 0.647 177.614 177.300 -0.555 0.000 1.182 66 P CA 0.517 63.086 63.100 -0.884 0.000 0.761 66 P CB 0.735 31.767 31.700 -1.113 0.000 0.795 67 G N 2.632 111.144 108.800 -0.480 0.000 2.440 67 G HA2 -0.245 3.717 3.960 0.002 0.000 0.218 67 G HA3 -0.245 3.717 3.960 0.002 0.000 0.218 67 G C 1.346 176.162 174.900 -0.139 0.000 1.154 67 G CA 1.050 45.791 45.100 -0.598 0.000 0.767 67 G HN 0.492 nan 8.290 nan 0.000 0.552 68 V N -0.764 119.039 119.914 -0.185 0.000 2.594 68 V HA -0.035 4.086 4.120 0.002 0.000 0.253 68 V C 2.588 178.609 176.094 -0.122 0.000 1.069 68 V CA 1.529 63.782 62.300 -0.079 0.000 1.082 68 V CB -0.501 31.247 31.823 -0.124 0.000 0.680 68 V HN 0.343 nan 8.190 nan 0.000 0.469 69 L N -0.691 120.376 121.223 -0.261 0.000 2.270 69 L HA 0.092 4.434 4.340 0.002 0.000 0.210 69 L C 2.580 179.495 176.870 0.075 0.000 1.104 69 L CA 1.058 55.752 54.840 -0.243 0.000 0.804 69 L CB -0.405 41.264 42.059 -0.650 0.000 0.937 69 L HN 0.265 nan 8.230 nan 0.000 0.450 70 I N -0.422 120.274 120.570 0.209 0.000 2.127 70 I HA -0.275 3.896 4.170 0.002 0.000 0.241 70 I C 2.498 178.766 176.117 0.252 0.000 1.075 70 I CA 1.239 62.786 61.300 0.412 0.000 1.334 70 I CB -0.441 37.832 38.000 0.454 0.000 1.040 70 I HN -0.003 nan 8.210 nan 0.000 0.405 71 V N 0.860 120.873 119.914 0.165 0.000 2.332 71 V HA -0.296 3.826 4.120 0.002 0.000 0.248 71 V C 2.546 178.565 176.094 -0.125 0.000 1.055 71 V CA 2.263 64.581 62.300 0.030 0.000 1.038 71 V CB -0.736 31.111 31.823 0.040 0.000 0.651 71 V HN 0.461 nan 8.190 nan 0.000 0.450 72 E N 1.195 121.317 120.200 -0.131 0.000 2.077 72 E HA -0.131 4.220 4.350 0.002 0.000 0.193 72 E C 2.219 178.633 176.600 -0.311 0.000 0.989 72 E CA 1.734 57.997 56.400 -0.227 0.000 0.800 72 E CB -0.866 28.733 29.700 -0.169 0.000 0.746 72 E HN 0.455 nan 8.360 nan 0.000 0.452 73 G N 0.125 108.763 108.800 -0.268 0.000 2.432 73 G HA2 -0.242 3.719 3.960 0.002 0.000 0.219 73 G HA3 -0.242 3.719 3.960 0.002 0.000 0.219 73 G C 1.601 175.819 174.900 -1.136 0.000 1.135 73 G CA 1.010 45.737 45.100 -0.622 0.000 0.767 73 G HN 0.264 nan 8.290 nan 0.000 0.550 74 M N 0.730 119.891 119.600 -0.732 0.000 2.132 74 M HA 0.039 4.521 4.480 0.002 0.000 0.263 74 M C 3.041 179.136 176.300 -0.342 0.000 1.065 74 M CA 1.325 56.360 55.300 -0.441 0.000 1.122 74 M CB -0.181 32.355 32.600 -0.107 0.000 1.365 74 M HN 0.300 nan 8.290 nan 0.000 0.411 75 A N 0.116 122.673 122.820 -0.438 0.000 1.902 75 A HA -0.201 4.121 4.320 0.002 0.000 0.217 75 A C 1.999 179.377 177.584 -0.343 0.000 1.181 75 A CA 1.510 53.156 52.037 -0.651 0.000 0.623 75 A CB -0.678 17.572 19.000 -1.251 0.000 0.818 75 A HN 0.554 nan 8.150 nan 0.000 0.443 76 Q N -0.238 119.332 119.800 -0.382 0.000 2.124 76 Q HA -0.109 4.232 4.340 0.002 0.000 0.202 76 Q C 2.407 178.307 176.000 -0.167 0.000 0.977 76 Q CA 1.690 57.311 55.803 -0.303 0.000 0.850 76 Q CB -0.180 28.278 28.738 -0.466 0.000 0.901 76 Q HN 0.661 nan 8.270 nan 0.000 0.429 77 S N 0.344 115.901 115.700 -0.239 0.000 2.368 77 S HA -0.096 4.375 4.470 0.002 0.000 0.224 77 S C 1.966 176.575 174.600 0.015 0.000 1.029 77 S CA 1.017 59.143 58.200 -0.124 0.000 0.988 77 S CB -0.515 62.581 63.200 -0.173 0.000 0.838 77 S HN 0.621 nan 8.310 nan 0.000 0.462 78 G N 1.503 110.323 108.800 0.032 0.000 2.446 78 G HA2 -0.090 3.872 3.960 0.002 0.000 0.217 78 G HA3 -0.090 3.872 3.960 0.002 0.000 0.217 78 G C 1.456 176.405 174.900 0.081 0.000 1.168 78 G CA 0.978 46.147 45.100 0.114 0.000 0.771 78 G HN 0.557 nan 8.290 nan 0.000 0.551 79 G N 0.272 109.168 108.800 0.160 0.000 2.421 79 G HA2 -0.208 3.753 3.960 0.002 0.000 0.216 79 G HA3 -0.208 3.753 3.960 0.002 0.000 0.216 79 G C 1.642 176.551 174.900 0.014 0.000 1.171 79 G CA 0.870 46.014 45.100 0.075 0.000 0.775 79 G HN 0.362 nan 8.290 nan 0.000 0.543 80 F N 0.721 120.621 119.950 -0.083 0.000 2.126 80 F HA -0.058 4.470 4.527 0.002 0.000 0.299 80 F C 2.345 178.079 175.800 -0.110 0.000 1.096 80 F CA 1.444 59.385 58.000 -0.099 0.000 1.255 80 F CB -0.130 38.785 39.000 -0.142 0.000 0.997 80 F HN 0.139 nan 8.300 nan 0.000 0.479 81 L N 0.713 121.988 121.223 0.087 0.000 1.994 81 L HA -0.086 4.255 4.340 0.002 0.000 0.208 81 L C 2.462 179.154 176.870 -0.296 0.000 1.071 81 L CA 2.178 57.002 54.840 -0.027 0.000 0.745 81 L CB -1.482 40.593 42.059 0.027 0.000 0.892 81 L HN 0.135 nan 8.230 nan 0.000 0.431 82 A N -0.672 121.818 122.820 -0.549 0.000 1.851 82 A HA -0.302 4.019 4.320 0.002 0.000 0.216 82 A C 2.333 179.421 177.584 -0.828 0.000 1.195 82 A CA 2.145 53.397 52.037 -1.309 0.000 0.622 82 A CB -1.458 16.605 19.000 -1.562 0.000 0.831 82 A HN 0.579 nan 8.150 nan 0.000 0.444 83 F N 1.854 121.484 119.950 -0.533 0.000 2.065 83 F HA -0.254 4.275 4.527 0.003 0.000 0.298 83 F C 2.796 178.463 175.800 -0.221 0.000 1.112 83 F CA 2.827 60.677 58.000 -0.250 0.000 1.212 83 F CB -0.586 38.295 39.000 -0.198 0.000 0.975 83 F HN 0.362 nan 8.300 nan 0.000 0.476 84 T N -2.820 111.615 114.554 -0.199 0.000 2.881 84 T HA -0.142 4.209 4.350 0.002 0.000 0.270 84 T C 2.103 176.689 174.700 -0.191 0.000 1.068 84 T CA 1.356 63.333 62.100 -0.204 0.000 1.131 84 T CB -0.809 67.881 68.868 -0.297 0.000 0.871 84 T HN 0.259 nan 8.240 nan 0.000 0.479 85 S N 1.352 116.912 115.700 -0.234 0.000 2.382 85 S HA 0.050 4.521 4.470 0.002 0.000 0.228 85 S C 1.850 176.311 174.600 -0.232 0.000 1.027 85 S CA 0.734 58.848 58.200 -0.144 0.000 0.991 85 S CB -0.358 62.822 63.200 -0.033 0.000 0.823 85 S HN 0.242 nan 8.310 nan 0.000 0.469 86 L N -0.672 120.263 121.223 -0.480 0.000 2.095 86 L HA 0.116 4.457 4.340 0.002 0.000 0.204 86 L C 1.467 177.731 176.870 -1.011 0.000 1.080 86 L CA 1.394 55.703 54.840 -0.885 0.000 0.759 86 L CB -1.041 40.080 42.059 -1.564 0.000 0.914 86 L HN 0.514 nan 8.230 nan 0.000 0.439 87 W N -1.119 119.906 121.300 -0.459 0.000 2.534 87 W HA 0.451 5.112 4.660 0.002 0.000 0.339 87 W C 1.127 177.512 176.519 -0.222 0.000 0.961 87 W CA 0.500 57.605 57.345 -0.399 0.000 1.545 87 W CB -0.280 28.792 29.460 -0.647 0.000 1.104 87 W HN 0.203 nan 8.180 nan 0.000 0.538 88 G N 2.164 110.952 108.800 -0.020 0.000 2.641 88 G HA2 -0.353 3.608 3.960 0.002 0.000 0.254 88 G HA3 -0.353 3.608 3.960 0.002 0.000 0.254 88 G C -0.712 174.320 174.900 0.220 0.000 1.315 88 G CA -0.229 44.938 45.100 0.111 0.000 0.907 88 G HN 0.104 nan 8.290 nan 0.000 0.572 89 F N 2.644 122.698 119.950 0.175 0.000 2.613 89 F HA 0.466 4.994 4.527 0.002 0.000 0.341 89 F C 0.384 176.313 175.800 0.215 0.000 1.288 89 F CA 0.043 58.173 58.000 0.217 0.000 1.103 89 F CB 0.202 39.405 39.000 0.339 0.000 1.423 89 F HN 0.340 nan 8.300 nan 0.000 0.651 90 D N 7.808 128.158 120.400 -0.083 0.000 2.378 90 D HA 0.259 4.900 4.640 0.002 0.000 0.265 90 D C -2.086 174.104 176.300 -0.184 0.000 1.229 90 D CA -1.901 52.053 54.000 -0.077 0.000 0.914 90 D CB 1.670 42.527 40.800 0.096 0.000 1.140 90 D HN 0.182 nan 8.370 nan 0.000 0.516 91 P HA -0.114 nan 4.420 nan 0.000 0.218 91 P C 1.171 178.354 177.300 -0.195 0.000 1.148 91 P CA 0.808 63.712 63.100 -0.327 0.000 0.822 91 P CB 0.588 32.120 31.700 -0.281 0.000 0.784 92 E N -0.369 119.750 120.200 -0.135 0.000 2.072 92 E HA -0.124 4.227 4.350 0.002 0.000 0.191 92 E C 1.866 178.393 176.600 -0.122 0.000 0.985 92 E CA 0.859 57.197 56.400 -0.104 0.000 0.801 92 E CB -0.385 29.272 29.700 -0.072 0.000 0.750 92 E HN 0.159 nan 8.360 nan 0.000 0.452 93 I N 0.757 121.255 120.570 -0.119 0.000 2.439 93 I HA -0.158 4.013 4.170 0.002 0.000 0.251 93 I C 2.513 178.558 176.117 -0.120 0.000 1.139 93 I CA 0.631 61.819 61.300 -0.188 0.000 1.438 93 I CB -0.256 37.521 38.000 -0.372 0.000 1.085 93 I HN 0.153 nan 8.210 nan 0.000 0.427 94 A N 1.330 124.071 122.820 -0.133 0.000 1.917 94 A HA -0.261 4.060 4.320 0.002 0.000 0.219 94 A C 2.244 179.640 177.584 -0.312 0.000 1.182 94 A CA 1.808 53.530 52.037 -0.525 0.000 0.633 94 A CB -0.506 18.047 19.000 -0.746 0.000 0.819 94 A HN 0.349 nan 8.150 nan 0.000 0.448 95 K N -0.619 119.653 120.400 -0.213 0.000 2.360 95 K HA -0.091 4.230 4.320 0.002 0.000 0.201 95 K C 1.667 178.191 176.600 -0.126 0.000 1.046 95 K CA 1.545 57.742 56.287 -0.150 0.000 0.945 95 K CB -0.238 32.191 32.500 -0.117 0.000 0.750 95 K HN 0.747 nan 8.250 nan 0.000 0.464 96 T N -1.812 112.658 114.554 -0.139 0.000 3.069 96 T HA 0.150 4.501 4.350 0.002 0.000 0.252 96 T C 0.342 174.977 174.700 -0.108 0.000 1.053 96 T CA -0.360 61.666 62.100 -0.122 0.000 0.964 96 T CB 0.292 69.074 68.868 -0.143 0.000 1.005 96 T HN -0.214 nan 8.240 nan 0.000 0.532 97 K N 1.825 122.165 120.400 -0.100 0.000 2.259 97 K HA 0.657 4.978 4.320 0.002 0.000 0.249 97 K C -0.611 175.984 176.600 -0.009 0.000 0.942 97 K CA -1.016 55.250 56.287 -0.035 0.000 0.816 97 K CB 2.447 34.975 32.500 0.048 0.000 1.155 97 K HN 0.452 nan 8.250 nan 0.000 0.428 98 I N -1.410 119.181 120.570 0.036 0.000 2.509 98 I HA 0.424 4.595 4.170 0.002 0.000 0.293 98 I C -0.918 175.252 176.117 0.090 0.000 1.020 98 I CA -0.746 60.587 61.300 0.054 0.000 1.088 98 I CB 2.040 40.075 38.000 0.058 0.000 1.267 98 I HN 0.156 nan 8.210 nan 0.000 0.430 99 V N 7.198 127.166 119.914 0.090 0.000 2.294 99 V HA 0.259 4.380 4.120 0.002 0.000 0.272 99 V C -0.838 175.306 176.094 0.083 0.000 1.027 99 V CA -0.427 61.899 62.300 0.045 0.000 0.823 99 V CB 0.351 32.171 31.823 -0.004 0.000 1.030 99 V HN 0.696 nan 8.190 nan 0.000 0.457 100 Y N 5.395 125.665 120.300 -0.050 0.000 2.425 100 Y HA 0.509 5.061 4.550 0.002 0.000 0.347 100 Y C -0.194 175.667 175.900 -0.065 0.000 0.976 100 Y CA -0.914 57.189 58.100 0.005 0.000 1.190 100 Y CB 0.581 39.051 38.460 0.016 0.000 1.136 100 Y HN 0.541 nan 8.280 nan 0.000 0.517 101 F N 7.020 126.791 119.950 -0.297 0.000 2.472 101 F HA 0.136 4.664 4.527 0.002 0.000 0.364 101 F C 1.012 176.642 175.800 -0.283 0.000 1.090 101 F CA 0.235 58.113 58.000 -0.204 0.000 1.188 101 F CB 0.979 39.886 39.000 -0.156 0.000 1.105 101 F HN 0.615 nan 8.300 nan 0.000 0.536 102 M N 0.902 120.546 119.600 0.073 0.000 2.556 102 M HA 0.086 4.567 4.480 0.002 0.000 0.264 102 M C 0.490 176.854 176.300 0.107 0.000 1.163 102 M CA 0.585 55.958 55.300 0.122 0.000 1.186 102 M CB 0.259 32.961 32.600 0.169 0.000 1.321 102 M HN 0.609 nan 8.290 nan 0.000 0.485 103 T N -0.934 113.695 114.554 0.124 0.000 2.896 103 T HA 0.753 5.104 4.350 0.002 0.000 0.297 103 T C -0.813 173.953 174.700 0.111 0.000 1.108 103 T CA -0.818 61.342 62.100 0.100 0.000 1.004 103 T CB 2.316 71.235 68.868 0.084 0.000 1.159 103 T HN 0.088 nan 8.240 nan 0.000 0.499 104 I N 1.438 122.048 120.570 0.068 0.000 2.534 104 I HA 0.494 4.665 4.170 0.002 0.000 0.288 104 I C -1.090 175.046 176.117 0.032 0.000 1.077 104 I CA -0.719 60.609 61.300 0.047 0.000 1.051 104 I CB 2.100 40.108 38.000 0.013 0.000 1.234 104 I HN 0.705 nan 8.210 nan 0.000 0.425 105 D N 6.040 126.455 120.400 0.025 0.000 2.552 105 D HA 0.316 4.957 4.640 0.002 0.000 0.239 105 D C -0.623 175.673 176.300 -0.006 0.000 1.139 105 D CA -0.582 53.426 54.000 0.014 0.000 0.914 105 D CB 2.111 42.926 40.800 0.024 0.000 1.461 105 D HN 0.344 nan 8.370 nan 0.000 0.462 106 K N -0.273 120.118 120.400 -0.014 0.000 3.077 106 K HA -0.152 4.169 4.320 0.002 0.000 0.264 106 K C -0.244 176.313 176.600 -0.071 0.000 1.008 106 K CA 0.226 56.495 56.287 -0.030 0.000 0.740 106 K CB -2.313 30.178 32.500 -0.015 0.000 1.273 106 K HN 0.397 nan 8.250 nan 0.000 0.477 107 V N -0.395 119.455 119.914 -0.108 0.000 2.465 107 V HA 0.508 4.630 4.120 0.002 0.000 0.279 107 V C 0.056 175.956 176.094 -0.323 0.000 1.045 107 V CA -0.349 61.809 62.300 -0.236 0.000 0.938 107 V CB 0.957 32.622 31.823 -0.263 0.000 0.986 107 V HN 0.328 nan 8.190 nan 0.000 0.467 108 K N 6.051 126.200 120.400 -0.418 0.000 2.427 108 K HA 0.562 4.884 4.320 0.002 0.000 0.252 108 K C -1.696 174.631 176.600 -0.454 0.000 0.931 108 K CA -0.285 55.806 56.287 -0.327 0.000 0.793 108 K CB 2.442 34.867 32.500 -0.124 0.000 1.211 108 K HN 0.654 nan 8.250 nan 0.000 0.426 109 F N 2.217 122.195 119.950 0.047 0.000 2.411 109 F HA 0.412 4.941 4.527 0.003 0.000 0.352 109 F C 1.306 177.137 175.800 0.052 0.000 1.123 109 F CA -0.658 57.376 58.000 0.057 0.000 1.044 109 F CB 1.460 40.501 39.000 0.068 0.000 1.135 109 F HN 0.397 nan 8.300 nan 0.000 0.461 110 R N 2.334 122.955 120.500 0.201 0.000 2.142 110 R HA 0.404 4.745 4.340 0.002 0.000 0.204 110 R C -0.205 176.169 176.300 0.124 0.000 1.059 110 R CA 0.449 56.624 56.100 0.126 0.000 1.055 110 R CB 0.528 30.873 30.300 0.075 0.000 0.976 110 R HN 0.449 nan 8.270 nan 0.000 0.483 111 I N 2.877 123.530 120.570 0.138 0.000 2.533 111 I HA 0.309 4.480 4.170 0.002 0.000 0.290 111 I C -2.376 173.823 176.117 0.138 0.000 1.056 111 I CA -2.776 58.592 61.300 0.113 0.000 1.057 111 I CB 2.310 40.359 38.000 0.082 0.000 1.240 111 I HN -0.124 nan 8.210 nan 0.000 0.423 112 P HA 0.118 nan 4.420 nan 0.000 0.269 112 P C -0.716 176.670 177.300 0.142 0.000 1.215 112 P CA -0.129 63.052 63.100 0.135 0.000 0.780 112 P CB 1.018 32.792 31.700 0.125 0.000 0.898 113 V N 2.485 122.511 119.914 0.187 0.000 2.483 113 V HA 0.545 4.667 4.120 0.002 0.000 0.295 113 V C 0.702 176.936 176.094 0.234 0.000 1.035 113 V CA -0.152 62.261 62.300 0.188 0.000 0.896 113 V CB 1.442 33.399 31.823 0.224 0.000 0.986 113 V HN 0.883 nan 8.190 nan 0.000 0.447 114 T N 2.856 117.497 114.554 0.145 0.000 2.883 114 T HA 0.626 4.977 4.350 0.002 0.000 0.296 114 T C -3.170 171.543 174.700 0.021 0.000 1.117 114 T CA -2.559 59.600 62.100 0.099 0.000 1.006 114 T CB 2.120 71.016 68.868 0.047 0.000 1.191 114 T HN 0.333 nan 8.240 nan 0.000 0.508 115 P HA 0.276 nan 4.420 nan 0.000 0.261 115 P C 1.131 178.412 177.300 -0.031 0.000 1.173 115 P CA 1.658 64.702 63.100 -0.094 0.000 0.760 115 P CB 0.043 31.647 31.700 -0.160 0.000 0.783 116 G N 1.862 110.659 108.800 -0.006 0.000 2.195 116 G HA2 -0.168 3.793 3.960 0.002 0.000 0.224 116 G HA3 -0.168 3.793 3.960 0.002 0.000 0.224 116 G C -0.140 174.749 174.900 -0.017 0.000 0.990 116 G CA -0.391 44.703 45.100 -0.009 0.000 0.639 116 G HN 0.492 nan 8.290 nan 0.000 0.514 117 D N 0.240 120.627 120.400 -0.022 0.000 2.302 117 D HA 0.468 5.109 4.640 0.002 0.000 0.248 117 D C 0.622 176.887 176.300 -0.059 0.000 1.094 117 D CA -0.220 53.758 54.000 -0.038 0.000 0.897 117 D CB 0.977 41.758 40.800 -0.032 0.000 1.200 117 D HN 0.346 nan 8.370 nan 0.000 0.429 118 R N 2.574 123.028 120.500 -0.077 0.000 2.230 118 R HA 0.266 4.607 4.340 0.002 0.000 0.337 118 R C -0.907 175.319 176.300 -0.124 0.000 1.063 118 R CA -0.761 55.279 56.100 -0.100 0.000 0.935 118 R CB 0.094 30.281 30.300 -0.188 0.000 1.121 118 R HN 0.230 nan 8.270 nan 0.000 0.486 119 L N 4.156 125.291 121.223 -0.147 0.000 2.295 119 L HA 0.263 4.604 4.340 0.002 0.000 0.288 119 L C -0.465 176.163 176.870 -0.403 0.000 1.079 119 L CA 0.334 55.017 54.840 -0.261 0.000 0.830 119 L CB 1.023 42.877 42.059 -0.340 0.000 1.200 119 L HN 0.592 nan 8.230 nan 0.000 0.438 120 E N 4.344 124.383 120.200 -0.268 0.000 2.146 120 E HA 0.219 4.571 4.350 0.002 0.000 0.282 120 E C -1.453 175.064 176.600 -0.139 0.000 0.989 120 E CA -0.637 55.653 56.400 -0.183 0.000 0.799 120 E CB 0.616 30.319 29.700 0.004 0.000 1.088 120 E HN 0.580 nan 8.360 nan 0.000 0.397 121 Y N 3.096 123.432 120.300 0.058 0.000 2.350 121 Y HA 0.223 4.774 4.550 0.002 0.000 0.340 121 Y C 0.221 176.099 175.900 -0.036 0.000 1.006 121 Y CA -0.672 57.462 58.100 0.055 0.000 1.166 121 Y CB 0.874 39.339 38.460 0.009 0.000 1.168 121 Y HN 0.394 nan 8.280 nan 0.000 0.502 122 H N 5.592 124.766 119.070 0.172 0.000 2.685 122 H HA 0.428 4.985 4.556 0.002 0.000 0.307 122 H C -1.099 174.294 175.328 0.108 0.000 1.017 122 H CA -0.559 55.558 56.048 0.115 0.000 1.237 122 H CB 1.330 31.138 29.762 0.075 0.000 1.409 122 H HN 0.565 nan 8.280 nan 0.000 0.488 123 L N 3.310 124.636 121.223 0.171 0.000 2.381 123 L HA 0.304 4.645 4.340 0.002 0.000 0.268 123 L C -0.063 176.884 176.870 0.129 0.000 0.997 123 L CA -0.612 54.312 54.840 0.140 0.000 0.818 123 L CB 2.418 44.545 42.059 0.113 0.000 1.310 123 L HN 0.661 nan 8.230 nan 0.000 0.416 124 E N 1.738 122.014 120.200 0.126 0.000 2.288 124 E HA 0.564 4.915 4.350 0.002 0.000 0.268 124 E C -1.387 175.295 176.600 0.136 0.000 0.885 124 E CA -1.015 55.459 56.400 0.122 0.000 0.767 124 E CB 2.191 31.953 29.700 0.104 0.000 1.220 124 E HN 0.181 nan 8.360 nan 0.000 0.427 125 V N 4.049 124.055 119.914 0.153 0.000 2.446 125 V HA -0.014 4.107 4.120 0.002 0.000 0.276 125 V C 1.080 177.242 176.094 0.112 0.000 1.030 125 V CA 0.169 62.576 62.300 0.177 0.000 1.033 125 V CB 0.194 32.151 31.823 0.223 0.000 0.993 125 V HN 0.757 nan 8.190 nan 0.000 0.477 126 L N 3.532 124.817 121.223 0.103 0.000 2.298 126 L HA 0.281 4.622 4.340 0.002 0.000 0.209 126 L C 1.004 177.896 176.870 0.036 0.000 1.084 126 L CA 0.788 55.667 54.840 0.065 0.000 0.816 126 L CB 0.125 42.224 42.059 0.067 0.000 0.967 126 L HN 0.603 nan 8.230 nan 0.000 0.460 127 K N -0.550 119.868 120.400 0.030 0.000 2.580 127 K HA 0.198 4.519 4.320 0.002 0.000 0.258 127 K C -1.579 174.980 176.600 -0.068 0.000 0.936 127 K CA -0.557 55.717 56.287 -0.022 0.000 0.852 127 K CB 1.382 33.872 32.500 -0.017 0.000 1.329 127 K HN -0.043 nan 8.250 nan 0.000 0.430 128 H N 4.253 123.129 119.070 -0.324 0.000 2.970 128 H HA 0.336 4.893 4.556 0.002 0.000 0.315 128 H C -1.356 173.704 175.328 -0.445 0.000 0.992 128 H CA -0.870 54.809 56.048 -0.616 0.000 1.363 128 H CB 0.972 30.069 29.762 -1.108 0.000 1.532 128 H HN 0.271 nan 8.280 nan 0.000 0.514 129 K N 4.282 124.460 120.400 -0.370 0.000 2.572 129 K HA 0.277 4.598 4.320 0.002 0.000 0.244 129 K C 0.731 177.172 176.600 -0.265 0.000 0.965 129 K CA 0.238 56.314 56.287 -0.352 0.000 0.943 129 K CB 1.465 33.854 32.500 -0.186 0.000 1.154 129 K HN 1.055 nan 8.250 nan 0.000 0.447 130 G N 3.221 111.807 108.800 -0.355 0.000 2.565 130 G HA2 -0.361 3.600 3.960 0.002 0.000 0.295 130 G HA3 -0.361 3.600 3.960 0.002 0.000 0.295 130 G C 0.786 175.713 174.900 0.045 0.000 1.165 130 G CA 0.208 45.227 45.100 -0.136 0.000 0.977 130 G HN 0.443 nan 8.290 nan 0.000 0.546 131 M N 0.674 120.325 119.600 0.086 0.000 2.558 131 M HA 0.320 4.801 4.480 0.002 0.000 0.255 131 M C 1.103 177.542 176.300 0.232 0.000 1.113 131 M CA 0.506 55.918 55.300 0.185 0.000 1.097 131 M CB -0.595 32.087 32.600 0.136 0.000 1.426 131 M HN 0.333 nan 8.290 nan 0.000 0.488 132 I N -0.248 120.396 120.570 0.123 0.000 2.325 132 I HA 0.123 4.294 4.170 0.002 0.000 0.291 132 I C -0.998 175.155 176.117 0.059 0.000 1.019 132 I CA -0.577 60.790 61.300 0.112 0.000 1.302 132 I CB 0.037 38.064 38.000 0.045 0.000 1.401 132 I HN 0.195 nan 8.210 nan 0.000 0.485 133 W N 5.432 126.722 121.300 -0.015 0.000 2.471 133 W HA 0.461 5.122 4.660 0.003 0.000 0.318 133 W C 0.242 176.744 176.519 -0.028 0.000 1.034 133 W CA -0.495 56.823 57.345 -0.044 0.000 1.224 133 W CB 1.035 30.406 29.460 -0.149 0.000 1.335 133 W HN 0.414 nan 8.180 nan 0.000 0.452 134 Q N 3.283 123.192 119.800 0.182 0.000 2.347 134 Q HA 0.633 4.974 4.340 0.002 0.000 0.262 134 Q C -1.327 174.777 176.000 0.173 0.000 0.980 134 Q CA -0.290 55.601 55.803 0.147 0.000 0.867 134 Q CB 1.305 30.093 28.738 0.084 0.000 1.242 134 Q HN 0.404 nan 8.270 nan 0.000 0.453 135 V N 2.234 122.261 119.914 0.188 0.000 2.914 135 V HA 0.935 5.056 4.120 0.002 0.000 0.314 135 V C 0.094 176.273 176.094 0.141 0.000 1.084 135 V CA -0.498 61.910 62.300 0.181 0.000 0.963 135 V CB 2.154 34.103 31.823 0.211 0.000 1.025 135 V HN 0.885 nan 8.190 nan 0.000 0.432 136 G N -0.113 108.758 108.800 0.118 0.000 2.646 136 G HA2 0.820 4.781 3.960 0.002 0.000 0.291 136 G HA3 0.820 4.781 3.960 0.002 0.000 0.291 136 G C -0.502 174.453 174.900 0.090 0.000 1.445 136 G CA 0.298 45.453 45.100 0.091 0.000 0.814 136 G HN 1.386 nan 8.290 nan 0.000 0.495 137 G N -1.104 107.742 108.800 0.078 0.000 2.513 137 G HA2 0.710 4.671 3.960 0.002 0.000 0.182 137 G HA3 0.710 4.671 3.960 0.002 0.000 0.182 137 G C -0.370 174.579 174.900 0.082 0.000 1.190 137 G CA 1.138 46.292 45.100 0.090 0.000 0.987 137 G HN 1.950 nan 8.290 nan 0.000 0.479 138 T N -2.137 112.490 114.554 0.121 0.000 2.901 138 T HA 0.876 5.227 4.350 0.002 0.000 0.293 138 T C -0.339 174.471 174.700 0.183 0.000 1.084 138 T CA 0.276 62.436 62.100 0.100 0.000 1.008 138 T CB 1.800 70.682 68.868 0.024 0.000 1.170 138 T HN 2.122 nan 8.240 nan 0.000 0.509 139 A N 1.241 124.153 122.820 0.152 0.000 2.330 139 A HA 0.755 5.076 4.320 0.002 0.000 0.327 139 A C -0.459 177.175 177.584 0.084 0.000 1.155 139 A CA -0.790 51.341 52.037 0.157 0.000 0.803 139 A CB 1.029 20.139 19.000 0.183 0.000 1.208 139 A HN 0.820 nan 8.150 nan 0.000 0.477 140 Q N 0.545 120.384 119.800 0.064 0.000 2.397 140 Q HA 0.633 4.974 4.340 0.002 0.000 0.275 140 Q C -1.522 174.475 176.000 -0.005 0.000 1.090 140 Q CA -0.855 54.960 55.803 0.019 0.000 0.809 140 Q CB 2.912 31.640 28.738 -0.018 0.000 1.362 140 Q HN 0.478 nan 8.270 nan 0.000 0.431 141 V N 1.933 121.840 119.914 -0.011 0.000 2.483 141 V HA 0.157 4.279 4.120 0.002 0.000 0.297 141 V C -0.289 175.790 176.094 -0.025 0.000 1.027 141 V CA -0.422 61.862 62.300 -0.027 0.000 0.855 141 V CB 1.571 33.385 31.823 -0.015 0.000 0.995 141 V HN 0.954 nan 8.190 nan 0.000 0.424 142 D N 4.109 124.486 120.400 -0.039 0.000 2.751 142 D HA -0.179 4.463 4.640 0.002 0.000 0.233 142 D C 1.275 177.558 176.300 -0.028 0.000 1.149 142 D CA 2.181 56.160 54.000 -0.035 0.000 0.682 142 D CB -1.049 39.733 40.800 -0.029 0.000 1.068 142 D HN 1.516 nan 8.370 nan 0.000 0.429 143 G N -0.896 107.887 108.800 -0.028 0.000 2.225 143 G HA2 -0.361 3.601 3.960 0.002 0.000 0.254 143 G HA3 -0.361 3.601 3.960 0.002 0.000 0.254 143 G C 0.328 175.202 174.900 -0.043 0.000 0.988 143 G CA 0.615 45.694 45.100 -0.036 0.000 0.625 143 G HN 0.624 nan 8.290 nan 0.000 0.527 144 K N 0.546 120.928 120.400 -0.029 0.000 2.143 144 K HA 0.597 4.919 4.320 0.002 0.000 0.272 144 K C 0.221 176.809 176.600 -0.020 0.000 1.001 144 K CA -0.802 55.473 56.287 -0.021 0.000 0.915 144 K CB 2.605 35.102 32.500 -0.005 0.000 1.047 144 K HN 0.017 nan 8.250 nan 0.000 0.458 145 V N 3.815 123.717 119.914 -0.021 0.000 2.446 145 V HA -0.051 4.070 4.120 0.002 0.000 0.276 145 V C 1.228 177.339 176.094 0.027 0.000 1.030 145 V CA 0.053 62.348 62.300 -0.008 0.000 1.033 145 V CB 0.668 32.480 31.823 -0.018 0.000 0.993 145 V HN 0.788 nan 8.190 nan 0.000 0.477 146 V N 2.376 122.323 119.914 0.054 0.000 3.431 146 V HA 0.718 4.839 4.120 0.002 0.000 0.253 146 V C 0.662 176.843 176.094 0.146 0.000 1.184 146 V CA 0.843 63.204 62.300 0.102 0.000 1.104 146 V CB 0.169 32.060 31.823 0.114 0.000 0.799 146 V HN 0.900 nan 8.190 nan 0.000 0.462 147 A N 0.737 123.617 122.820 0.100 0.000 2.612 147 A HA 0.787 5.109 4.320 0.002 0.000 0.293 147 A C -0.962 176.609 177.584 -0.022 0.000 1.075 147 A CA -0.345 51.713 52.037 0.034 0.000 0.680 147 A CB 1.481 20.563 19.000 0.136 0.000 1.279 147 A HN 0.626 nan 8.150 nan 0.000 0.411 148 E N 0.125 120.255 120.200 -0.117 0.000 2.393 148 E HA 0.836 5.187 4.350 0.002 0.000 0.273 148 E C -0.728 175.799 176.600 -0.121 0.000 0.918 148 E CA -0.860 55.496 56.400 -0.074 0.000 0.773 148 E CB 2.296 31.964 29.700 -0.053 0.000 1.275 148 E HN 1.880 nan 8.360 nan 0.000 0.451 149 A N 1.497 124.284 122.820 -0.055 0.000 2.599 149 A HA 0.467 4.788 4.320 0.002 0.000 0.294 149 A C -1.571 176.013 177.584 0.000 0.000 1.055 149 A CA -0.858 51.148 52.037 -0.052 0.000 0.683 149 A CB 1.605 20.571 19.000 -0.057 0.000 1.278 149 A HN 0.628 nan 8.150 nan 0.000 0.412 150 E N 0.280 120.487 120.200 0.011 0.000 2.212 150 E HA 0.702 5.053 4.350 0.002 0.000 0.268 150 E C -1.582 175.061 176.600 0.072 0.000 0.902 150 E CA -0.677 55.752 56.400 0.048 0.000 0.779 150 E CB 2.266 31.992 29.700 0.044 0.000 1.172 150 E HN 0.458 nan 8.360 nan 0.000 0.409 151 L N 1.691 122.990 121.223 0.127 0.000 2.434 151 L HA 0.508 4.849 4.340 0.002 0.000 0.260 151 L C -0.690 176.327 176.870 0.244 0.000 0.983 151 L CA -0.666 54.301 54.840 0.212 0.000 0.820 151 L CB 1.970 44.195 42.059 0.277 0.000 1.361 151 L HN 0.330 nan 8.230 nan 0.000 0.410 152 K N 1.411 121.956 120.400 0.242 0.000 2.397 152 K HA 0.936 5.257 4.320 0.002 0.000 0.253 152 K C -1.514 175.091 176.600 0.009 0.000 0.932 152 K CA -0.418 55.949 56.287 0.134 0.000 0.795 152 K CB 2.048 34.610 32.500 0.104 0.000 1.159 152 K HN 0.780 nan 8.250 nan 0.000 0.424 153 A N 4.049 126.772 122.820 -0.161 0.000 2.469 153 A HA 0.688 5.009 4.320 0.002 0.000 0.299 153 A C -1.397 176.138 177.584 -0.080 0.000 1.098 153 A CA -0.943 50.838 52.037 -0.427 0.000 0.737 153 A CB 1.627 19.939 19.000 -1.145 0.000 1.312 153 A HN 0.816 nan 8.150 nan 0.000 0.414 154 M N 2.513 122.100 119.600 -0.021 0.000 2.311 154 M HA 0.530 5.011 4.480 0.002 0.000 0.325 154 M C -1.577 174.783 176.300 0.100 0.000 1.061 154 M CA -0.754 54.605 55.300 0.099 0.000 0.957 154 M CB 0.828 33.501 32.600 0.122 0.000 1.646 154 M HN 0.538 nan 8.290 nan 0.000 0.434 155 I N 4.108 124.778 120.570 0.166 0.000 2.395 155 I HA 0.607 4.778 4.170 0.002 0.000 0.289 155 I C 0.221 176.432 176.117 0.157 0.000 1.023 155 I CA -0.117 61.286 61.300 0.172 0.000 1.350 155 I CB 0.378 38.531 38.000 0.256 0.000 1.409 155 I HN 0.856 nan 8.210 nan 0.000 0.507 156 A N 6.298 129.196 122.820 0.131 0.000 2.583 156 A HA 0.614 4.935 4.320 0.002 0.000 0.289 156 A C -0.552 177.073 177.584 0.068 0.000 1.151 156 A CA -0.686 51.405 52.037 0.089 0.000 0.695 156 A CB 1.575 20.604 19.000 0.048 0.000 1.290 156 A HN 0.576 nan 8.150 nan 0.000 0.419 157 E N 0.878 121.101 120.200 0.037 0.000 2.331 157 E HA 0.238 4.589 4.350 0.002 0.000 0.272 157 E C 0.048 176.644 176.600 -0.007 0.000 1.036 157 E CA -0.237 56.167 56.400 0.006 0.000 0.864 157 E CB 1.342 31.042 29.700 0.001 0.000 1.035 157 E HN 0.564 nan 8.360 nan 0.000 0.408 158 R N 0.000 120.486 120.500 -0.024 0.000 2.786 158 R HA 0.000 4.341 4.340 0.002 0.000 0.208 158 R CA 0.000 56.084 56.100 -0.028 0.000 0.921 158 R CB 0.000 30.274 30.300 -0.043 0.000 0.687 158 R HN 0.000 nan 8.270 nan 0.000 0.535