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 3e47_1_V DATA FIRST_RESID 1 DATA SEQUENCE TTIVGVKFNP GVVIAADTRS TQGPIVADKN CAKLHRISPK IWCAGAGTAA DATA SEQUENCE DTEAVTQLIG SNIELHSLYT SREPRVVSAL QMLKQHLFKY QXGHIGAYLI DATA SEQUENCE VAGVDTGSHL FSIHAHGSTD VGYYLSLGSG SLAAMAVLES HWKQDLTKEE DATA SEQUENCE AIKLASDAIQ AGIWNDLGSG SNVDVCVMEI GKDAEYLXRN YLTPNVREEK DATA SEQUENCE QKSYKFPRGT TAVLKESIVN ICD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.692 174.700 -0.013 0.000 1.109 1 T CA 0.000 62.094 62.100 -0.010 0.000 1.349 1 T CB 0.000 68.868 68.868 0.001 0.000 0.612 2 T N 3.954 118.504 114.554 -0.008 0.000 2.906 2 T HA 0.692 5.042 4.350 0.000 0.000 0.302 2 T C -0.200 174.509 174.700 0.016 0.000 1.002 2 T CA -0.661 61.438 62.100 -0.002 0.000 0.988 2 T CB 0.167 69.025 68.868 -0.015 0.000 0.972 2 T HN 0.675 nan 8.240 nan 0.000 0.447 3 I N 1.195 121.784 120.570 0.031 0.000 2.608 3 I HA 0.955 5.125 4.170 0.000 0.000 0.295 3 I C -0.575 175.579 176.117 0.062 0.000 1.049 3 I CA -1.442 59.889 61.300 0.052 0.000 1.063 3 I CB 2.113 40.155 38.000 0.069 0.000 1.248 3 I HN 0.405 nan 8.210 nan 0.000 0.424 4 V N 1.203 121.161 119.914 0.073 0.000 3.130 4 V HA 1.045 5.165 4.120 0.000 0.000 0.310 4 V C -0.328 175.824 176.094 0.096 0.000 1.158 4 V CA -0.334 62.018 62.300 0.086 0.000 1.029 4 V CB 1.552 33.433 31.823 0.097 0.000 1.057 4 V HN 1.142 nan 8.190 nan 0.000 0.436 5 G N 0.458 109.321 108.800 0.104 0.000 2.662 5 G HA2 0.685 4.645 3.960 0.000 0.000 0.302 5 G HA3 0.685 4.645 3.960 0.000 0.000 0.302 5 G C -1.688 173.297 174.900 0.143 0.000 1.389 5 G CA -0.746 44.418 45.100 0.107 0.000 0.998 5 G HN 1.202 nan 8.290 nan 0.000 0.502 6 V N 2.516 122.536 119.914 0.177 0.000 2.668 6 V HA 0.419 4.539 4.120 0.000 0.000 0.304 6 V C -0.445 175.829 176.094 0.300 0.000 1.071 6 V CA -1.127 61.334 62.300 0.268 0.000 0.894 6 V CB 2.077 34.075 31.823 0.293 0.000 1.008 6 V HN 0.661 nan 8.190 nan 0.000 0.425 7 K N 4.131 124.741 120.400 0.350 0.000 2.174 7 K HA 0.619 4.939 4.320 0.000 0.000 0.275 7 K C -0.792 176.041 176.600 0.388 0.000 1.015 7 K CA -0.105 56.354 56.287 0.286 0.000 0.933 7 K CB 1.667 34.366 32.500 0.331 0.000 1.025 7 K HN 0.616 nan 8.250 nan 0.000 0.463 8 F N -0.589 119.453 119.950 0.154 0.000 2.640 8 F HA 0.284 4.811 4.527 0.000 0.000 0.324 8 F C 0.261 176.092 175.800 0.053 0.000 1.077 8 F CA -1.686 56.365 58.000 0.085 0.000 0.965 8 F CB 0.024 39.047 39.000 0.039 0.000 1.351 8 F HN 0.467 nan 8.300 nan 0.000 0.487 9 N N -0.252 118.593 118.700 0.242 0.000 2.699 9 N HA -0.054 4.686 4.740 0.000 0.000 0.305 9 N C -2.482 173.026 175.510 -0.003 0.000 1.207 9 N CA -0.556 52.556 53.050 0.103 0.000 1.140 9 N CB -1.407 37.152 38.487 0.120 0.000 1.380 9 N HN 0.437 nan 8.380 nan 0.000 0.549 10 P HA 0.007 nan 4.420 nan 0.000 0.218 10 P C 0.583 177.932 177.300 0.083 0.000 1.473 10 P CA 0.436 63.581 63.100 0.075 0.000 0.957 10 P CB -0.318 31.422 31.700 0.066 0.000 1.772 11 G N -1.020 107.113 108.800 -1.112 0.000 3.217 11 G HA2 0.652 4.612 3.960 0.000 0.000 0.213 11 G HA3 0.652 4.612 3.960 0.000 0.000 0.213 11 G C -1.246 173.007 174.900 -1.079 0.000 1.294 11 G CA -0.464 44.003 45.100 -1.056 0.000 0.987 11 G HN 0.201 nan 8.290 nan 0.000 0.584 12 V N -1.503 118.113 119.914 -0.496 0.000 3.077 12 V HA 0.708 4.828 4.120 0.000 0.000 0.299 12 V C -1.525 174.692 176.094 0.205 0.000 1.276 12 V CA -0.612 61.642 62.300 -0.076 0.000 0.993 12 V CB 1.862 33.650 31.823 -0.058 0.000 1.076 12 V HN 1.172 nan 8.190 nan 0.000 0.434 13 V N 7.126 127.188 119.914 0.246 0.000 2.789 13 V HA 0.803 4.923 4.120 0.000 0.000 0.311 13 V C -0.884 175.275 176.094 0.108 0.000 1.073 13 V CA -0.300 62.100 62.300 0.165 0.000 0.921 13 V CB 1.873 33.783 31.823 0.144 0.000 1.009 13 V HN 1.092 nan 8.190 nan 0.000 0.426 14 I N 3.912 124.521 120.570 0.064 0.000 2.730 14 I HA 1.055 5.225 4.170 0.000 0.000 0.298 14 I C -0.494 175.649 176.117 0.043 0.000 1.089 14 I CA -0.698 60.647 61.300 0.076 0.000 1.041 14 I CB 2.027 40.094 38.000 0.111 0.000 1.235 14 I HN 0.903 nan 8.210 nan 0.000 0.423 15 A N 3.391 126.242 122.820 0.052 0.000 2.593 15 A HA 1.040 5.361 4.320 0.000 0.000 0.290 15 A C -1.134 176.480 177.584 0.050 0.000 1.126 15 A CA -0.196 51.861 52.037 0.034 0.000 0.695 15 A CB 1.736 20.739 19.000 0.005 0.000 1.290 15 A HN 1.733 nan 8.150 nan 0.000 0.414 16 A N 0.238 123.083 122.820 0.041 0.000 2.586 16 A HA 0.701 5.021 4.320 0.000 0.000 0.290 16 A C -1.175 176.416 177.584 0.011 0.000 1.086 16 A CA 0.005 52.062 52.037 0.033 0.000 0.665 16 A CB 0.691 19.719 19.000 0.048 0.000 1.279 16 A HN 1.230 nan 8.150 nan 0.000 0.423 17 D N -0.806 119.589 120.400 -0.008 0.000 2.478 17 D HA 0.430 5.070 4.640 0.000 0.000 0.274 17 D C 0.740 177.029 176.300 -0.018 0.000 1.234 17 D CA 0.626 54.605 54.000 -0.035 0.000 1.069 17 D CB 0.755 41.515 40.800 -0.067 0.000 1.113 17 D HN 0.825 nan 8.370 nan 0.000 0.571 18 T N -4.297 110.239 114.554 -0.030 0.000 3.170 18 T HA 0.155 4.505 4.350 0.000 0.000 0.288 18 T C 0.642 175.335 174.700 -0.012 0.000 0.992 18 T CA -0.656 61.436 62.100 -0.012 0.000 0.909 18 T CB 0.046 68.908 68.868 -0.011 0.000 1.133 18 T HN 0.462 nan 8.240 nan 0.000 0.530 19 R N 1.361 121.847 120.500 -0.022 0.000 2.308 19 R HA 0.591 4.932 4.340 0.000 0.000 0.305 19 R C -0.814 175.484 176.300 -0.003 0.000 1.053 19 R CA -0.195 55.896 56.100 -0.016 0.000 0.957 19 R CB 0.818 31.101 30.300 -0.029 0.000 1.022 19 R HN 0.187 nan 8.270 nan 0.000 0.461 20 S N 2.295 117.997 115.700 0.003 0.000 2.500 20 S HA 0.521 4.991 4.470 0.000 0.000 0.301 20 S C -1.116 173.488 174.600 0.007 0.000 1.092 20 S CA -0.505 57.701 58.200 0.010 0.000 1.030 20 S CB 1.457 64.667 63.200 0.017 0.000 1.031 20 S HN 0.732 nan 8.310 nan 0.000 0.483 21 T N 1.966 116.525 114.554 0.008 0.000 2.912 21 T HA 0.544 4.894 4.350 0.000 0.000 0.299 21 T C -1.361 173.343 174.700 0.007 0.000 1.052 21 T CA -0.947 61.157 62.100 0.006 0.000 0.996 21 T CB 1.497 70.366 68.868 0.003 0.000 1.070 21 T HN 0.590 nan 8.240 nan 0.000 0.465 22 Q N 2.077 121.881 119.800 0.007 0.000 2.431 22 Q HA 0.508 4.848 4.340 0.000 0.000 0.249 22 Q C 1.064 177.067 176.000 0.006 0.000 1.025 22 Q CA -0.551 55.256 55.803 0.007 0.000 0.835 22 Q CB 1.308 30.050 28.738 0.007 0.000 1.207 22 Q HN 1.264 nan 8.270 nan 0.000 0.490 23 G N 4.607 113.410 108.800 0.005 0.000 2.596 23 G HA2 -0.306 3.654 3.960 0.000 0.000 0.304 23 G HA3 -0.306 3.654 3.960 0.000 0.000 0.304 23 G C -1.565 173.338 174.900 0.004 0.000 1.189 23 G CA 0.201 45.304 45.100 0.004 0.000 0.986 23 G HN 0.614 nan 8.290 nan 0.000 0.548 24 P HA 0.414 nan 4.420 nan 0.000 0.268 24 P C 0.059 177.362 177.300 0.006 0.000 1.329 24 P CA 0.045 63.148 63.100 0.005 0.000 0.899 24 P CB 0.286 31.990 31.700 0.006 0.000 1.378 25 I N 0.247 120.820 120.570 0.005 0.000 2.437 25 I HA 0.101 4.271 4.170 0.000 0.000 0.298 25 I C 0.355 176.475 176.117 0.005 0.000 0.984 25 I CA -0.931 60.372 61.300 0.005 0.000 1.214 25 I CB 1.950 39.953 38.000 0.005 0.000 1.365 25 I HN -0.334 nan 8.210 nan 0.000 0.469 26 V N 6.886 126.803 119.914 0.005 0.000 2.387 26 V HA 0.244 4.364 4.120 0.000 0.000 0.260 26 V C 1.061 177.159 176.094 0.006 0.000 1.054 26 V CA 0.241 62.544 62.300 0.005 0.000 0.967 26 V CB 0.205 32.031 31.823 0.005 0.000 1.036 26 V HN 1.009 nan 8.190 nan 0.000 0.481 27 A N 4.027 126.852 122.820 0.007 0.000 1.835 27 A HA 0.033 4.353 4.320 0.000 0.000 0.213 27 A C 1.017 178.607 177.584 0.010 0.000 1.210 27 A CA 0.820 52.863 52.037 0.009 0.000 0.605 27 A CB -0.045 18.961 19.000 0.011 0.000 0.860 27 A HN 0.667 nan 8.150 nan 0.000 0.447 28 D N -1.023 119.384 120.400 0.011 0.000 2.344 28 D HA 0.411 5.051 4.640 0.000 0.000 0.239 28 D C 0.156 176.461 176.300 0.008 0.000 1.064 28 D CA -0.298 53.709 54.000 0.012 0.000 0.829 28 D CB 1.360 42.170 40.800 0.017 0.000 1.129 28 D HN 0.144 nan 8.370 nan 0.000 0.506 29 K N 1.885 122.289 120.400 0.007 0.000 2.444 29 K HA 0.101 4.421 4.320 0.000 0.000 0.193 29 K C 0.328 176.927 176.600 -0.001 0.000 1.024 29 K CA 0.142 56.430 56.287 0.001 0.000 1.077 29 K CB 0.240 32.742 32.500 0.003 0.000 0.833 29 K HN 0.314 nan 8.250 nan 0.000 0.517 30 N N 0.976 119.679 118.700 0.006 0.000 2.785 30 N HA 0.056 4.797 4.740 0.000 0.000 0.224 30 N C -1.288 174.233 175.510 0.018 0.000 1.448 30 N CA -0.423 52.631 53.050 0.007 0.000 0.748 30 N CB 0.547 39.038 38.487 0.007 0.000 1.385 30 N HN 0.130 nan 8.380 nan 0.000 0.538 31 C N 0.757 120.069 119.300 0.019 0.000 2.397 31 C HA 0.924 5.384 4.460 0.000 0.000 0.343 31 C C 0.840 175.849 174.990 0.031 0.000 1.188 31 C CA -0.468 58.568 59.018 0.029 0.000 1.992 31 C CB 0.477 28.234 27.740 0.029 0.000 2.358 31 C HN 0.548 nan 8.230 nan 0.000 0.518 32 A N 2.645 125.487 122.820 0.037 0.000 2.320 32 A HA 0.538 4.858 4.320 0.000 0.000 0.287 32 A C 0.645 178.196 177.584 -0.056 0.000 1.181 32 A CA -0.479 51.576 52.037 0.029 0.000 0.831 32 A CB 0.214 19.256 19.000 0.071 0.000 1.102 32 A HN 0.987 nan 8.150 nan 0.000 0.513 33 K N 1.602 121.969 120.400 -0.054 0.000 2.358 33 K HA 0.202 4.522 4.320 0.000 0.000 0.200 33 K C -0.758 175.725 176.600 -0.194 0.000 1.030 33 K CA -0.145 56.092 56.287 -0.085 0.000 1.097 33 K CB 0.255 32.770 32.500 0.024 0.000 0.862 33 K HN 0.465 nan 8.250 nan 0.000 0.534 34 L N 2.026 123.146 121.223 -0.171 0.000 2.275 34 L HA 0.244 4.584 4.340 0.000 0.000 0.288 34 L C -0.289 176.425 176.870 -0.259 0.000 1.046 34 L CA -0.241 54.581 54.840 -0.029 0.000 0.805 34 L CB 0.649 42.862 42.059 0.257 0.000 1.193 34 L HN 0.109 nan 8.230 nan 0.000 0.426 35 H N 3.177 122.316 119.070 0.115 0.000 2.622 35 H HA 0.437 4.993 4.556 0.000 0.000 0.363 35 H C -0.627 174.479 175.328 -0.370 0.000 1.151 35 H CA -0.790 55.199 56.048 -0.098 0.000 1.184 35 H CB 2.280 31.994 29.762 -0.081 0.000 1.643 35 H HN 0.438 nan 8.280 nan 0.000 0.531 36 R N 2.525 122.626 120.500 -0.665 0.000 2.294 36 R HA 0.304 4.644 4.340 0.000 0.000 0.319 36 R C 0.170 176.120 176.300 -0.583 0.000 0.984 36 R CA -0.250 55.112 56.100 -1.229 0.000 0.861 36 R CB 0.578 29.915 30.300 -1.604 0.000 1.104 36 R HN 0.633 nan 8.270 nan 0.000 0.451 37 I N 1.047 121.340 120.570 -0.462 0.000 2.947 37 I HA 0.039 4.209 4.170 0.000 0.000 0.263 37 I C 0.746 176.735 176.117 -0.214 0.000 1.130 37 I CA 0.346 61.498 61.300 -0.246 0.000 1.448 37 I CB 0.535 38.449 38.000 -0.143 0.000 1.222 37 I HN 0.563 nan 8.210 nan 0.000 0.453 38 S N -0.709 114.859 115.700 -0.220 0.000 2.661 38 S HA 0.407 4.877 4.470 0.000 0.000 0.285 38 S C -2.271 172.257 174.600 -0.120 0.000 1.138 38 S CA -1.284 56.845 58.200 -0.118 0.000 0.855 38 S CB 1.554 64.736 63.200 -0.030 0.000 1.136 38 S HN -0.251 nan 8.310 nan 0.000 0.484 39 P HA 0.014 nan 4.420 nan 0.000 0.217 39 P C 0.258 177.736 177.300 0.296 0.000 1.148 39 P CA 1.401 64.572 63.100 0.118 0.000 0.828 39 P CB 0.079 31.844 31.700 0.109 0.000 0.783 40 K N -1.770 118.761 120.400 0.219 0.000 2.438 40 K HA 0.211 4.531 4.320 0.000 0.000 0.205 40 K C -0.314 176.469 176.600 0.305 0.000 1.033 40 K CA -0.189 56.270 56.287 0.287 0.000 1.089 40 K CB 0.497 33.106 32.500 0.181 0.000 0.857 40 K HN 0.064 nan 8.250 nan 0.000 0.522 41 I N 0.824 121.535 120.570 0.236 0.000 2.420 41 I HA 0.257 4.427 4.170 0.000 0.000 0.282 41 I C -1.008 175.195 176.117 0.145 0.000 1.019 41 I CA -0.429 60.985 61.300 0.191 0.000 1.130 41 I CB 0.612 38.658 38.000 0.076 0.000 1.262 41 I HN -0.042 nan 8.210 nan 0.000 0.454 42 W N 5.158 126.486 121.300 0.048 0.000 2.647 42 W HA 0.717 5.377 4.660 0.000 0.000 0.353 42 W C -0.293 176.265 176.519 0.065 0.000 1.080 42 W CA -0.486 56.882 57.345 0.038 0.000 1.208 42 W CB 1.614 31.087 29.460 0.022 0.000 1.396 42 W HN 0.337 nan 8.180 nan 0.000 0.573 43 C N 1.854 121.325 119.300 0.285 0.000 2.634 43 C HA 0.919 5.379 4.460 0.000 0.000 0.313 43 C C -0.419 174.733 174.990 0.270 0.000 1.198 43 C CA -0.497 58.660 59.018 0.232 0.000 1.605 43 C CB 0.294 28.128 27.740 0.157 0.000 2.196 43 C HN 0.681 nan 8.230 nan 0.000 0.486 44 A N 2.615 125.572 122.820 0.228 0.000 2.319 44 A HA 0.829 5.149 4.320 0.000 0.000 0.310 44 A C -0.203 177.508 177.584 0.211 0.000 1.152 44 A CA -0.083 52.075 52.037 0.202 0.000 0.783 44 A CB 0.858 19.950 19.000 0.153 0.000 1.184 44 A HN 1.369 nan 8.150 nan 0.000 0.474 45 G N 0.565 109.517 108.800 0.253 0.000 2.513 45 G HA2 0.758 4.718 3.960 0.000 0.000 0.317 45 G HA3 0.758 4.718 3.960 0.000 0.000 0.317 45 G C -0.467 174.533 174.900 0.167 0.000 1.277 45 G CA 0.141 45.370 45.100 0.216 0.000 0.955 45 G HN 1.442 nan 8.290 nan 0.000 0.484 46 A N 0.458 123.364 122.820 0.144 0.000 2.430 46 A HA 1.061 5.381 4.320 0.000 0.000 0.300 46 A C 0.628 178.306 177.584 0.157 0.000 1.124 46 A CA 0.323 52.422 52.037 0.104 0.000 0.766 46 A CB 1.482 20.507 19.000 0.043 0.000 1.328 46 A HN 2.575 nan 8.150 nan 0.000 0.424 47 G N -0.667 108.194 108.800 0.101 0.000 2.460 47 G HA2 0.088 4.048 3.960 0.000 0.000 0.207 47 G HA3 0.088 4.048 3.960 0.000 0.000 0.207 47 G C -0.125 174.835 174.900 0.100 0.000 1.170 47 G CA -0.068 45.129 45.100 0.162 0.000 1.151 47 G HN 1.387 nan 8.290 nan 0.000 0.575 48 T N 2.195 116.807 114.554 0.097 0.000 2.723 48 T HA 0.547 4.897 4.350 0.000 0.000 0.297 48 T C 1.662 176.386 174.700 0.039 0.000 0.925 48 T CA 1.032 63.162 62.100 0.051 0.000 1.030 48 T CB 1.101 69.988 68.868 0.032 0.000 0.905 48 T HN 1.584 nan 8.240 nan 0.000 0.502 49 A N 3.944 126.790 122.820 0.044 0.000 1.927 49 A HA -0.138 4.182 4.320 0.000 0.000 0.220 49 A C 2.521 180.122 177.584 0.029 0.000 1.185 49 A CA 2.124 54.193 52.037 0.054 0.000 0.639 49 A CB -0.952 18.081 19.000 0.055 0.000 0.820 49 A HN 0.895 nan 8.150 nan 0.000 0.451 50 A N -0.637 122.188 122.820 0.009 0.000 1.930 50 A HA -0.145 4.175 4.320 0.000 0.000 0.217 50 A C 1.790 179.348 177.584 -0.042 0.000 1.175 50 A CA 1.828 53.857 52.037 -0.013 0.000 0.627 50 A CB -0.471 18.520 19.000 -0.015 0.000 0.815 50 A HN 0.491 nan 8.150 nan 0.000 0.443 51 D N -0.321 120.054 120.400 -0.041 0.000 2.103 51 D HA -0.110 4.530 4.640 0.000 0.000 0.199 51 D C 2.409 178.651 176.300 -0.097 0.000 0.978 51 D CA 2.175 56.135 54.000 -0.067 0.000 0.829 51 D CB -0.707 40.061 40.800 -0.054 0.000 0.981 51 D HN 0.601 nan 8.370 nan 0.000 0.464 52 T N -0.750 113.752 114.554 -0.086 0.000 2.788 52 T HA -0.186 4.164 4.350 0.000 0.000 0.268 52 T C 1.888 176.348 174.700 -0.400 0.000 1.044 52 T CA 1.513 63.511 62.100 -0.171 0.000 1.139 52 T CB -0.154 68.679 68.868 -0.057 0.000 0.867 52 T HN -0.015 nan 8.240 nan 0.000 0.454 53 E N 2.119 122.138 120.200 -0.301 0.000 2.047 53 E HA 0.099 4.449 4.350 0.000 0.000 0.191 53 E C 2.386 178.853 176.600 -0.222 0.000 0.987 53 E CA 1.353 57.568 56.400 -0.308 0.000 0.799 53 E CB -0.918 28.753 29.700 -0.048 0.000 0.752 53 E HN 0.574 nan 8.360 nan 0.000 0.449 54 A N 0.390 123.119 122.820 -0.152 0.000 1.865 54 A HA -0.169 4.151 4.320 0.000 0.000 0.217 54 A C 2.567 180.053 177.584 -0.162 0.000 1.191 54 A CA 1.826 53.785 52.037 -0.130 0.000 0.623 54 A CB -1.161 17.778 19.000 -0.103 0.000 0.826 54 A HN 0.262 nan 8.150 nan 0.000 0.444 55 V N -0.877 118.935 119.914 -0.169 0.000 2.427 55 V HA -0.176 3.945 4.120 0.000 0.000 0.248 55 V C 2.644 178.613 176.094 -0.208 0.000 1.051 55 V CA 2.789 64.976 62.300 -0.187 0.000 1.048 55 V CB -0.616 31.144 31.823 -0.105 0.000 0.666 55 V HN 0.634 nan 8.190 nan 0.000 0.456 56 T N -0.747 113.668 114.554 -0.233 0.000 2.788 56 T HA -0.213 4.137 4.350 0.000 0.000 0.268 56 T C 1.796 176.381 174.700 -0.191 0.000 1.044 56 T CA 1.950 63.912 62.100 -0.230 0.000 1.139 56 T CB -0.098 68.549 68.868 -0.369 0.000 0.867 56 T HN 0.627 nan 8.240 nan 0.000 0.454 57 Q N -0.264 119.426 119.800 -0.182 0.000 2.212 57 Q HA 0.073 4.413 4.340 0.000 0.000 0.199 57 Q C 2.241 178.157 176.000 -0.139 0.000 0.950 57 Q CA 0.604 56.321 55.803 -0.144 0.000 0.863 57 Q CB -0.142 28.526 28.738 -0.116 0.000 0.944 57 Q HN 0.354 nan 8.270 nan 0.000 0.465 58 L N 0.833 121.957 121.223 -0.165 0.000 2.027 58 L HA -0.169 4.172 4.340 0.000 0.000 0.206 58 L C 1.903 178.670 176.870 -0.173 0.000 1.074 58 L CA 1.557 56.292 54.840 -0.175 0.000 0.745 58 L CB -0.360 41.548 42.059 -0.250 0.000 0.898 58 L HN 0.116 nan 8.230 nan 0.000 0.433 59 I N 0.203 120.657 120.570 -0.193 0.000 2.252 59 I HA -0.110 4.060 4.170 0.000 0.000 0.245 59 I C 2.646 178.688 176.117 -0.126 0.000 1.102 59 I CA 1.269 62.471 61.300 -0.162 0.000 1.385 59 I CB -2.387 35.518 38.000 -0.158 0.000 1.064 59 I HN 0.367 nan 8.210 nan 0.000 0.414 60 G N -0.031 108.691 108.800 -0.129 0.000 2.469 60 G HA2 -0.313 3.647 3.960 0.000 0.000 0.219 60 G HA3 -0.313 3.647 3.960 0.000 0.000 0.219 60 G C 1.879 176.726 174.900 -0.089 0.000 1.150 60 G CA 1.339 46.369 45.100 -0.116 0.000 0.763 60 G HN 0.451 nan 8.290 nan 0.000 0.561 61 S N 0.802 116.449 115.700 -0.087 0.000 2.348 61 S HA -0.153 4.317 4.470 0.000 0.000 0.221 61 S C 2.334 176.907 174.600 -0.046 0.000 1.033 61 S CA 1.685 59.847 58.200 -0.063 0.000 1.010 61 S CB -0.409 62.752 63.200 -0.065 0.000 0.891 61 S HN 0.405 nan 8.310 nan 0.000 0.442 62 N N 1.415 120.079 118.700 -0.060 0.000 2.166 62 N HA -0.022 4.718 4.740 0.000 0.000 0.186 62 N C 1.798 177.296 175.510 -0.019 0.000 1.019 62 N CA 1.146 54.170 53.050 -0.044 0.000 0.856 62 N CB -0.474 37.971 38.487 -0.071 0.000 0.993 62 N HN 0.379 nan 8.380 nan 0.000 0.426 63 I N 1.803 122.348 120.570 -0.043 0.000 2.179 63 I HA -0.223 3.947 4.170 0.000 0.000 0.242 63 I C 2.458 178.600 176.117 0.043 0.000 1.088 63 I CA 1.075 62.365 61.300 -0.017 0.000 1.357 63 I CB -1.028 36.943 38.000 -0.048 0.000 1.051 63 I HN 0.294 nan 8.210 nan 0.000 0.409 64 E N 1.127 121.333 120.200 0.011 0.000 2.058 64 E HA -0.237 4.113 4.350 0.000 0.000 0.194 64 E C 2.413 179.042 176.600 0.048 0.000 0.997 64 E CA 1.329 57.742 56.400 0.021 0.000 0.801 64 E CB -0.133 29.563 29.700 -0.006 0.000 0.746 64 E HN 0.443 nan 8.360 nan 0.000 0.450 65 L N 0.306 121.557 121.223 0.047 0.000 2.131 65 L HA -0.183 4.157 4.340 0.000 0.000 0.210 65 L C 2.859 179.792 176.870 0.105 0.000 1.092 65 L CA 1.238 56.116 54.840 0.063 0.000 0.759 65 L CB -0.611 41.471 42.059 0.039 0.000 0.903 65 L HN 0.382 nan 8.230 nan 0.000 0.435 66 H N -0.858 118.213 119.070 0.002 0.000 2.333 66 H HA -0.154 4.402 4.556 0.000 0.000 0.302 66 H C 2.476 177.840 175.328 0.061 0.000 1.075 66 H CA 1.646 57.698 56.048 0.005 0.000 1.348 66 H CB 0.354 30.096 29.762 -0.033 0.000 1.393 66 H HN 0.253 nan 8.280 nan 0.000 0.509 67 S N 0.117 115.896 115.700 0.132 0.000 2.359 67 S HA -0.135 4.335 4.470 0.000 0.000 0.224 67 S C 2.245 176.864 174.600 0.032 0.000 1.035 67 S CA 1.271 59.514 58.200 0.072 0.000 1.018 67 S CB -0.278 62.967 63.200 0.075 0.000 0.876 67 S HN 0.267 nan 8.310 nan 0.000 0.448 68 L N 0.316 121.567 121.223 0.047 0.000 2.056 68 L HA 0.069 4.409 4.340 0.000 0.000 0.207 68 L C 2.231 179.124 176.870 0.038 0.000 1.078 68 L CA 1.743 56.605 54.840 0.036 0.000 0.749 68 L CB -1.415 40.669 42.059 0.041 0.000 0.901 68 L HN 0.510 nan 8.230 nan 0.000 0.433 69 Y N 0.339 120.588 120.300 -0.085 0.000 2.293 69 Y HA -0.200 4.350 4.550 0.000 0.000 0.291 69 Y C 2.400 178.215 175.900 -0.142 0.000 1.137 69 Y CA 1.744 59.780 58.100 -0.106 0.000 1.202 69 Y CB -0.121 38.269 38.460 -0.116 0.000 0.990 69 Y HN 0.332 nan 8.280 nan 0.000 0.537 70 T N -4.234 110.338 114.554 0.030 0.000 3.069 70 T HA 0.164 4.514 4.350 0.000 0.000 0.252 70 T C 0.878 175.554 174.700 -0.040 0.000 1.053 70 T CA 0.428 62.505 62.100 -0.039 0.000 0.964 70 T CB -0.445 68.321 68.868 -0.170 0.000 1.005 70 T HN 0.200 nan 8.240 nan 0.000 0.532 71 S N 0.782 116.462 115.700 -0.033 0.000 3.419 71 S HA -0.184 4.286 4.470 0.000 0.000 0.350 71 S C 0.222 174.822 174.600 -0.000 0.000 1.128 71 S CA 0.761 58.949 58.200 -0.019 0.000 0.999 71 S CB -1.289 61.892 63.200 -0.032 0.000 0.923 71 S HN 0.774 nan 8.310 nan 0.000 0.522 72 R N 0.535 121.040 120.500 0.009 0.000 2.803 72 R HA 0.409 4.749 4.340 0.000 0.000 0.276 72 R C -0.412 175.918 176.300 0.051 0.000 0.978 72 R CA -1.006 55.112 56.100 0.031 0.000 0.939 72 R CB 0.836 31.159 30.300 0.038 0.000 1.179 72 R HN 0.094 nan 8.270 nan 0.000 0.472 73 E N 2.480 122.713 120.200 0.054 0.000 2.413 73 E HA 0.063 4.413 4.350 0.000 0.000 0.263 73 E C -2.128 174.519 176.600 0.078 0.000 1.015 73 E CA -1.359 55.079 56.400 0.063 0.000 0.916 73 E CB 0.305 30.044 29.700 0.064 0.000 0.947 73 E HN 0.248 nan 8.360 nan 0.000 0.440 74 P HA 0.095 nan 4.420 nan 0.000 0.269 74 P C -0.399 176.939 177.300 0.065 0.000 1.209 74 P CA 0.254 63.402 63.100 0.080 0.000 0.776 74 P CB 0.612 32.345 31.700 0.055 0.000 0.876 75 R N 1.473 121.998 120.500 0.041 0.000 2.532 75 R HA 0.283 4.623 4.340 0.000 0.000 0.295 75 R C 1.092 177.379 176.300 -0.022 0.000 0.968 75 R CA -0.856 55.254 56.100 0.017 0.000 0.916 75 R CB 1.179 31.478 30.300 -0.001 0.000 1.124 75 R HN 0.170 nan 8.270 nan 0.000 0.463 76 V N 2.394 122.299 119.914 -0.016 0.000 2.332 76 V HA -0.248 3.872 4.120 0.000 0.000 0.248 76 V C 2.287 178.334 176.094 -0.078 0.000 1.055 76 V CA 2.254 64.562 62.300 0.013 0.000 1.038 76 V CB -0.523 31.380 31.823 0.132 0.000 0.651 76 V HN 0.788 nan 8.190 nan 0.000 0.450 77 V N -2.225 117.581 119.914 -0.180 0.000 2.688 77 V HA -0.199 3.921 4.120 0.000 0.000 0.256 77 V C 2.154 178.121 176.094 -0.211 0.000 1.084 77 V CA 2.225 64.371 62.300 -0.256 0.000 1.103 77 V CB -0.937 30.753 31.823 -0.221 0.000 0.688 77 V HN 0.473 nan 8.190 nan 0.000 0.480 78 S N 0.985 116.589 115.700 -0.160 0.000 2.348 78 S HA 0.127 4.597 4.470 0.000 0.000 0.219 78 S C 2.340 176.839 174.600 -0.168 0.000 1.033 78 S CA 1.309 59.401 58.200 -0.180 0.000 0.974 78 S CB -0.552 62.528 63.200 -0.200 0.000 0.868 78 S HN 0.866 nan 8.310 nan 0.000 0.459 79 A N 1.489 124.233 122.820 -0.126 0.000 1.917 79 A HA -0.133 4.187 4.320 0.000 0.000 0.219 79 A C 2.146 179.662 177.584 -0.113 0.000 1.182 79 A CA 1.606 53.582 52.037 -0.102 0.000 0.633 79 A CB -0.833 18.135 19.000 -0.052 0.000 0.819 79 A HN 0.409 nan 8.150 nan 0.000 0.448 80 L N -0.909 120.223 121.223 -0.150 0.000 2.046 80 L HA -0.172 4.168 4.340 0.000 0.000 0.208 80 L C 2.555 179.308 176.870 -0.196 0.000 1.077 80 L CA 2.564 57.278 54.840 -0.211 0.000 0.747 80 L CB -0.516 41.275 42.059 -0.447 0.000 0.896 80 L HN 0.477 nan 8.230 nan 0.000 0.432 81 Q N -1.052 118.628 119.800 -0.200 0.000 2.119 81 Q HA -0.174 4.166 4.340 0.000 0.000 0.201 81 Q C 2.085 178.016 176.000 -0.115 0.000 0.972 81 Q CA 2.042 57.746 55.803 -0.165 0.000 0.847 81 Q CB -0.137 28.502 28.738 -0.165 0.000 0.903 81 Q HN 0.547 nan 8.270 nan 0.000 0.433 82 M N -0.921 118.611 119.600 -0.114 0.000 2.123 82 M HA -0.112 4.368 4.480 0.000 0.000 0.263 82 M C 1.963 178.246 176.300 -0.029 0.000 1.069 82 M CA 1.151 56.403 55.300 -0.080 0.000 1.133 82 M CB -0.303 32.228 32.600 -0.114 0.000 1.356 82 M HN 0.187 nan 8.290 nan 0.000 0.415 83 L N 0.487 121.682 121.223 -0.047 0.000 1.970 83 L HA -0.261 4.079 4.340 0.000 0.000 0.212 83 L C 2.631 179.531 176.870 0.050 0.000 1.071 83 L CA 1.728 56.565 54.840 -0.005 0.000 0.751 83 L CB -0.816 41.225 42.059 -0.031 0.000 0.889 83 L HN 0.290 nan 8.230 nan 0.000 0.432 84 K N 0.222 120.622 120.400 -0.002 0.000 2.034 84 K HA -0.297 4.023 4.320 0.000 0.000 0.214 84 K C 2.049 178.689 176.600 0.067 0.000 1.051 84 K CA 2.171 58.464 56.287 0.010 0.000 0.931 84 K CB -0.239 32.221 32.500 -0.066 0.000 0.715 84 K HN 0.346 nan 8.250 nan 0.000 0.446 85 Q N -1.250 118.574 119.800 0.041 0.000 2.224 85 Q HA -0.191 4.149 4.340 0.000 0.000 0.203 85 Q C 2.029 178.125 176.000 0.159 0.000 0.970 85 Q CA 1.544 57.391 55.803 0.075 0.000 0.865 85 Q CB -0.155 28.591 28.738 0.013 0.000 0.922 85 Q HN 0.575 nan 8.270 nan 0.000 0.445 86 H N 0.796 119.908 119.070 0.070 0.000 2.317 86 H HA 0.005 4.562 4.556 0.000 0.000 0.304 86 H C 1.825 177.265 175.328 0.185 0.000 1.067 86 H CA 1.264 57.382 56.048 0.118 0.000 1.352 86 H CB -0.078 29.727 29.762 0.071 0.000 1.398 86 H HN 0.074 nan 8.280 nan 0.000 0.510 87 L N -0.674 120.639 121.223 0.149 0.000 2.079 87 L HA -0.165 4.175 4.340 0.000 0.000 0.210 87 L C 2.207 179.096 176.870 0.031 0.000 1.081 87 L CA 1.261 56.132 54.840 0.052 0.000 0.752 87 L CB -0.521 41.556 42.059 0.030 0.000 0.896 87 L HN 0.290 nan 8.230 nan 0.000 0.433 88 F N 1.128 121.054 119.950 -0.040 0.000 2.113 88 F HA -0.241 4.286 4.527 0.000 0.000 0.297 88 F C 2.630 178.374 175.800 -0.093 0.000 1.103 88 F CA 1.771 59.742 58.000 -0.048 0.000 1.248 88 F CB -0.163 38.812 39.000 -0.041 0.000 0.999 88 F HN -0.122 nan 8.300 nan 0.000 0.475 89 K N -0.670 119.679 120.400 -0.084 0.000 2.074 89 K HA -0.258 4.062 4.320 0.000 0.000 0.209 89 K C 1.308 177.586 176.600 -0.538 0.000 1.048 89 K CA 1.899 57.996 56.287 -0.318 0.000 0.926 89 K CB -0.556 31.721 32.500 -0.372 0.000 0.713 89 K HN 0.370 nan 8.250 nan 0.000 0.444 90 Y N 2.246 122.393 120.300 -0.255 0.000 2.471 90 Y HA 0.050 4.600 4.550 0.000 0.000 0.321 90 Y C 0.218 176.010 175.900 -0.179 0.000 1.195 90 Y CA -0.333 57.651 58.100 -0.194 0.000 1.272 90 Y CB -0.374 37.956 38.460 -0.216 0.000 1.097 90 Y HN 0.109 nan 8.280 nan 0.000 0.507 94 H N 0.423 119.391 119.070 -0.170 0.000 2.563 94 H HA 0.229 4.785 4.556 0.000 0.000 0.272 94 H C 0.495 175.753 175.328 -0.117 0.000 1.005 94 H CA 0.575 56.566 56.048 -0.095 0.000 1.171 94 H CB 0.624 30.369 29.762 -0.028 0.000 1.351 94 H HN 0.268 nan 8.280 nan 0.000 0.602 95 I N 1.202 121.718 120.570 -0.091 0.000 2.371 95 I HA 0.130 4.300 4.170 0.000 0.000 0.282 95 I C 0.888 176.913 176.117 -0.153 0.000 1.031 95 I CA -0.527 60.697 61.300 -0.127 0.000 1.180 95 I CB 1.600 39.497 38.000 -0.171 0.000 1.336 95 I HN 0.013 nan 8.210 nan 0.000 0.467 96 G N 5.781 114.530 108.800 -0.085 0.000 3.180 96 G HA2 0.282 4.242 3.960 0.000 0.000 0.246 96 G HA3 0.282 4.242 3.960 0.000 0.000 0.246 96 G C 0.425 175.309 174.900 -0.028 0.000 0.939 96 G CA -0.165 44.918 45.100 -0.028 0.000 1.920 96 G HN 0.657 nan 8.290 nan 0.000 0.612 97 A N 1.003 123.699 122.820 -0.207 0.000 2.260 97 A HA 0.727 5.047 4.320 0.000 0.000 0.314 97 A C -1.219 176.171 177.584 -0.324 0.000 1.257 97 A CA -0.655 51.295 52.037 -0.145 0.000 0.871 97 A CB 0.731 19.663 19.000 -0.115 0.000 1.166 97 A HN 0.423 nan 8.150 nan 0.000 0.522 98 Y N 2.809 123.092 120.300 -0.028 0.000 2.363 98 Y HA 0.517 5.067 4.550 0.000 0.000 0.325 98 Y C -0.286 175.612 175.900 -0.003 0.000 0.984 98 Y CA -0.357 57.711 58.100 -0.052 0.000 1.248 98 Y CB 1.488 39.863 38.460 -0.141 0.000 1.116 98 Y HN 0.562 nan 8.280 nan 0.000 0.470 99 L N 4.051 125.353 121.223 0.131 0.000 2.319 99 L HA 0.638 4.978 4.340 0.000 0.000 0.267 99 L C -0.703 176.258 176.870 0.151 0.000 1.011 99 L CA -1.093 53.825 54.840 0.131 0.000 0.818 99 L CB 2.047 44.162 42.059 0.093 0.000 1.316 99 L HN 0.412 nan 8.230 nan 0.000 0.432 100 I N 2.826 123.486 120.570 0.149 0.000 2.390 100 I HA 0.297 4.467 4.170 0.000 0.000 0.283 100 I C -0.554 175.660 176.117 0.162 0.000 1.016 100 I CA -0.360 61.029 61.300 0.149 0.000 1.151 100 I CB 1.797 39.874 38.000 0.128 0.000 1.293 100 I HN 0.244 nan 8.210 nan 0.000 0.458 101 V N 7.078 127.103 119.914 0.184 0.000 2.398 101 V HA 0.896 5.017 4.120 0.000 0.000 0.286 101 V C -0.068 176.154 176.094 0.213 0.000 1.026 101 V CA -0.043 62.375 62.300 0.197 0.000 0.868 101 V CB 1.448 33.380 31.823 0.182 0.000 0.982 101 V HN 0.853 nan 8.190 nan 0.000 0.443 102 A N 4.705 127.641 122.820 0.193 0.000 2.483 102 A HA 1.109 5.429 4.320 0.000 0.000 0.286 102 A C 0.103 177.805 177.584 0.196 0.000 1.207 102 A CA -0.274 51.857 52.037 0.158 0.000 0.764 102 A CB 1.769 20.839 19.000 0.117 0.000 1.341 102 A HN 2.306 nan 8.150 nan 0.000 0.428 103 G N -2.178 106.720 108.800 0.164 0.000 2.361 103 G HA2 0.595 4.555 3.960 0.000 0.000 0.305 103 G HA3 0.595 4.555 3.960 0.000 0.000 0.305 103 G C -1.014 173.982 174.900 0.159 0.000 1.367 103 G CA 0.207 45.418 45.100 0.185 0.000 0.951 103 G HN 2.128 nan 8.290 nan 0.000 0.615 104 V N -1.737 118.265 119.914 0.146 0.000 2.864 104 V HA 1.008 5.128 4.120 0.000 0.000 0.314 104 V C 0.115 176.293 176.094 0.141 0.000 1.073 104 V CA 0.485 62.854 62.300 0.115 0.000 0.956 104 V CB 1.849 33.703 31.823 0.053 0.000 1.023 104 V HN 1.491 nan 8.190 nan 0.000 0.435 105 D N 0.239 120.723 120.400 0.141 0.000 2.174 105 D HA 0.041 4.681 4.640 0.000 0.000 0.077 105 D C 1.402 177.767 176.300 0.108 0.000 1.426 105 D CA 1.393 55.468 54.000 0.126 0.000 1.224 105 D CB -0.601 40.282 40.800 0.139 0.000 2.672 105 D HN 1.412 nan 8.370 nan 0.000 0.195 106 T N -1.804 112.826 114.554 0.126 0.000 7.641 106 T HA 0.015 4.365 4.350 0.000 0.000 0.283 106 T C 1.270 176.038 174.700 0.113 0.000 1.074 106 T CA 2.833 65.017 62.100 0.141 0.000 2.322 106 T CB -1.710 67.274 68.868 0.192 0.000 2.737 106 T HN 1.826 nan 8.240 nan 0.000 1.240 107 G N -0.211 108.633 108.800 0.073 0.000 2.270 107 G HA2 0.392 4.352 3.960 0.000 0.000 0.268 107 G HA3 0.392 4.352 3.960 0.000 0.000 0.268 107 G C -0.489 174.272 174.900 -0.232 0.000 1.312 107 G CA 0.035 45.079 45.100 -0.093 0.000 1.050 107 G HN 1.750 nan 8.290 nan 0.000 0.474 108 S N -0.202 115.252 115.700 -0.410 0.000 2.509 108 S HA 0.855 5.325 4.470 0.000 0.000 0.297 108 S C -0.483 173.687 174.600 -0.717 0.000 1.118 108 S CA -0.487 57.479 58.200 -0.391 0.000 1.074 108 S CB 1.591 64.618 63.200 -0.289 0.000 1.038 108 S HN 0.921 nan 8.310 nan 0.000 0.498 109 H N 0.922 119.911 119.070 -0.136 0.000 2.928 109 H HA 0.688 5.244 4.556 0.000 0.000 0.371 109 H C -1.507 173.581 175.328 -0.399 0.000 1.186 109 H CA -0.812 55.047 56.048 -0.314 0.000 1.134 109 H CB 1.838 31.466 29.762 -0.223 0.000 1.824 109 H HN 0.572 nan 8.280 nan 0.000 0.554 110 L N 2.170 123.021 121.223 -0.621 0.000 2.516 110 L HA 0.470 4.810 4.340 0.000 0.000 0.267 110 L C -1.962 174.502 176.870 -0.677 0.000 0.957 110 L CA -0.314 54.262 54.840 -0.439 0.000 0.860 110 L CB 0.965 42.878 42.059 -0.244 0.000 1.265 110 L HN 0.412 nan 8.230 nan 0.000 0.403 111 F N 1.320 121.283 119.950 0.022 0.000 2.675 111 F HA 0.848 5.375 4.527 0.000 0.000 0.324 111 F C -0.017 175.800 175.800 0.029 0.000 1.106 111 F CA -0.503 57.500 58.000 0.004 0.000 0.970 111 F CB 2.363 41.363 39.000 0.001 0.000 1.385 111 F HN 0.448 nan 8.300 nan 0.000 0.489 112 S N 0.717 116.576 115.700 0.265 0.000 2.549 112 S HA 0.909 5.379 4.470 0.000 0.000 0.280 112 S C -1.353 173.370 174.600 0.205 0.000 1.109 112 S CA -0.703 57.624 58.200 0.212 0.000 0.905 112 S CB 1.776 65.095 63.200 0.197 0.000 1.081 112 S HN 0.528 nan 8.310 nan 0.000 0.477 113 I N 2.125 122.835 120.570 0.232 0.000 2.619 113 I HA 0.434 4.604 4.170 0.000 0.000 0.292 113 I C -0.341 175.957 176.117 0.301 0.000 1.100 113 I CA -0.702 60.716 61.300 0.197 0.000 1.043 113 I CB 2.077 40.127 38.000 0.083 0.000 1.239 113 I HN 0.696 nan 8.210 nan 0.000 0.420 114 H N 2.967 122.049 119.070 0.020 0.000 2.502 114 H HA 0.335 4.891 4.556 0.000 0.000 0.338 114 H C 0.869 176.014 175.328 -0.306 0.000 1.155 114 H CA -0.590 55.429 56.048 -0.048 0.000 1.237 114 H CB 2.328 32.190 29.762 0.167 0.000 1.534 114 H HN 0.829 nan 8.280 nan 0.000 0.523 115 A N 1.666 124.004 122.820 -0.804 0.000 2.009 115 A HA -0.255 4.065 4.320 0.000 0.000 0.222 115 A C 1.609 178.980 177.584 -0.355 0.000 1.175 115 A CA 1.643 53.271 52.037 -0.682 0.000 0.651 115 A CB -0.638 17.797 19.000 -0.940 0.000 0.815 115 A HN 0.745 nan 8.150 nan 0.000 0.459 116 H N -1.956 117.050 119.070 -0.108 0.000 2.547 116 H HA 0.161 4.717 4.556 0.000 0.000 0.272 116 H C 1.796 177.177 175.328 0.088 0.000 0.989 116 H CA 1.109 57.139 56.048 -0.031 0.000 1.214 116 H CB 0.215 29.984 29.762 0.012 0.000 1.389 116 H HN 0.693 nan 8.280 nan 0.000 0.577 117 G N 0.800 109.711 108.800 0.184 0.000 2.192 117 G HA2 -0.264 3.696 3.960 0.000 0.000 0.193 117 G HA3 -0.264 3.696 3.960 0.000 0.000 0.193 117 G C 0.387 175.361 174.900 0.124 0.000 0.999 117 G CA 0.254 45.481 45.100 0.212 0.000 0.659 117 G HN 0.464 nan 8.290 nan 0.000 0.503 118 S N 0.539 116.302 115.700 0.104 0.000 2.584 118 S HA 0.722 5.192 4.470 0.000 0.000 0.273 118 S C 0.144 174.722 174.600 -0.036 0.000 1.311 118 S CA 0.595 58.796 58.200 0.001 0.000 1.034 118 S CB 1.906 65.080 63.200 -0.042 0.000 0.939 118 S HN 1.538 nan 8.310 nan 0.000 0.513 119 T N -0.938 113.576 114.554 -0.067 0.000 2.906 119 T HA 0.698 5.048 4.350 0.000 0.000 0.295 119 T C -1.618 173.056 174.700 -0.044 0.000 1.061 119 T CA -0.880 61.191 62.100 -0.049 0.000 1.000 119 T CB 1.798 70.612 68.868 -0.089 0.000 1.103 119 T HN 0.589 nan 8.240 nan 0.000 0.486 120 D N 0.213 120.622 120.400 0.015 0.000 2.523 120 D HA 0.613 5.253 4.640 0.000 0.000 0.236 120 D C -1.040 175.332 176.300 0.121 0.000 1.094 120 D CA -0.415 53.597 54.000 0.021 0.000 0.942 120 D CB 2.686 43.464 40.800 -0.037 0.000 1.447 120 D HN 0.606 nan 8.370 nan 0.000 0.479 121 V N -0.975 118.973 119.914 0.057 0.000 2.823 121 V HA 0.969 5.089 4.120 0.000 0.000 0.312 121 V C -0.507 175.482 176.094 -0.175 0.000 1.072 121 V CA -0.024 62.280 62.300 0.006 0.000 0.937 121 V CB 1.602 33.463 31.823 0.063 0.000 1.013 121 V HN 0.740 nan 8.190 nan 0.000 0.430 122 G N 3.253 111.868 108.800 -0.309 0.000 2.506 122 G HA2 0.352 4.312 3.960 0.000 0.000 0.292 122 G HA3 0.352 4.312 3.960 0.000 0.000 0.292 122 G C -1.125 173.491 174.900 -0.474 0.000 1.425 122 G CA -0.113 44.740 45.100 -0.412 0.000 0.788 122 G HN 0.726 nan 8.290 nan 0.000 0.490 123 Y N -0.519 119.630 120.300 -0.251 0.000 2.503 123 Y HA 0.273 4.823 4.550 0.000 0.000 0.278 123 Y C 0.555 176.431 175.900 -0.040 0.000 1.111 123 Y CA 0.686 58.724 58.100 -0.103 0.000 1.270 123 Y CB 0.433 38.851 38.460 -0.070 0.000 1.063 123 Y HN 0.538 nan 8.280 nan 0.000 0.548 124 Y N -1.459 118.685 120.300 -0.260 0.000 2.401 124 Y HA 0.730 5.280 4.550 0.000 0.000 0.330 124 Y C -1.711 174.115 175.900 -0.123 0.000 1.071 124 Y CA -2.583 55.406 58.100 -0.187 0.000 1.049 124 Y CB 0.416 38.687 38.460 -0.315 0.000 1.239 124 Y HN -0.219 nan 8.280 nan 0.000 0.437 125 L N 3.289 124.497 121.223 -0.025 0.000 2.359 125 L HA 0.941 5.282 4.340 0.000 0.000 0.256 125 L C -0.564 176.330 176.870 0.040 0.000 1.026 125 L CA -1.118 53.691 54.840 -0.051 0.000 0.828 125 L CB 2.772 44.811 42.059 -0.033 0.000 1.406 125 L HN 0.887 nan 8.230 nan 0.000 0.413 126 S N 0.556 116.277 115.700 0.036 0.000 2.570 126 S HA 0.894 5.364 4.470 0.000 0.000 0.270 126 S C -1.282 173.342 174.600 0.041 0.000 1.149 126 S CA -0.784 57.447 58.200 0.052 0.000 0.837 126 S CB 2.171 65.405 63.200 0.057 0.000 1.124 126 S HN 0.549 nan 8.310 nan 0.000 0.465 127 L N 0.409 121.649 121.223 0.029 0.000 2.540 127 L HA 0.825 5.166 4.340 0.000 0.000 0.256 127 L C 0.239 177.093 176.870 -0.026 0.000 1.001 127 L CA 0.038 54.874 54.840 -0.007 0.000 0.843 127 L CB 2.154 44.218 42.059 0.008 0.000 1.436 127 L HN 1.470 nan 8.230 nan 0.000 0.410 128 G N 0.279 109.031 108.800 -0.081 0.000 2.525 128 G HA2 -0.145 3.815 3.960 0.000 0.000 0.685 128 G HA3 -0.145 3.815 3.960 0.000 0.000 0.685 128 G C 0.354 175.211 174.900 -0.072 0.000 1.290 128 G CA -0.036 45.018 45.100 -0.076 0.000 0.915 128 G HN 0.923 nan 8.290 nan 0.000 0.548 129 S N -1.167 114.498 115.700 -0.058 0.000 2.474 129 S HA 0.191 4.661 4.470 0.000 0.000 0.235 129 S C 2.168 176.753 174.600 -0.024 0.000 0.997 129 S CA 1.795 59.968 58.200 -0.045 0.000 0.949 129 S CB 0.097 63.276 63.200 -0.036 0.000 0.766 129 S HN 2.096 nan 8.310 nan 0.000 0.517 130 G N 0.561 109.350 108.800 -0.018 0.000 3.042 130 G HA2 0.118 4.078 3.960 0.000 0.000 0.212 130 G HA3 0.118 4.078 3.960 0.000 0.000 0.212 130 G C 1.139 176.042 174.900 0.006 0.000 1.166 130 G CA 0.347 45.445 45.100 -0.004 0.000 0.767 130 G HN 0.477 nan 8.290 nan 0.000 0.546 131 S N 0.369 116.067 115.700 -0.003 0.000 2.393 131 S HA -0.220 4.250 4.470 0.000 0.000 0.235 131 S C 2.350 176.963 174.600 0.021 0.000 1.061 131 S CA 1.620 59.823 58.200 0.005 0.000 1.129 131 S CB -0.181 63.010 63.200 -0.014 0.000 1.011 131 S HN 0.205 nan 8.310 nan 0.000 0.436 132 L N 1.235 122.468 121.223 0.017 0.000 2.093 132 L HA 0.066 4.406 4.340 0.000 0.000 0.208 132 L C 2.638 179.529 176.870 0.037 0.000 1.085 132 L CA 1.748 56.604 54.840 0.026 0.000 0.755 132 L CB -1.251 40.820 42.059 0.019 0.000 0.904 132 L HN 0.388 nan 8.230 nan 0.000 0.435 133 A N -0.646 122.196 122.820 0.037 0.000 1.873 133 A HA -0.089 4.232 4.320 0.000 0.000 0.215 133 A C 2.510 180.130 177.584 0.060 0.000 1.186 133 A CA 1.661 53.727 52.037 0.050 0.000 0.616 133 A CB -0.904 18.127 19.000 0.052 0.000 0.823 133 A HN 0.360 nan 8.150 nan 0.000 0.442 134 A N -0.906 121.948 122.820 0.057 0.000 1.858 134 A HA -0.140 4.180 4.320 0.000 0.000 0.216 134 A C 2.182 179.817 177.584 0.086 0.000 1.190 134 A CA 2.345 54.425 52.037 0.072 0.000 0.617 134 A CB -0.561 18.478 19.000 0.064 0.000 0.827 134 A HN 0.549 nan 8.150 nan 0.000 0.443 135 M N 0.436 120.085 119.600 0.081 0.000 2.202 135 M HA -0.080 4.400 4.480 0.000 0.000 0.262 135 M C 2.027 178.381 176.300 0.090 0.000 1.063 135 M CA 1.485 56.846 55.300 0.103 0.000 1.097 135 M CB -0.747 31.900 32.600 0.078 0.000 1.382 135 M HN 0.405 nan 8.290 nan 0.000 0.413 136 A N -1.068 121.788 122.820 0.060 0.000 1.877 136 A HA -0.099 4.221 4.320 0.000 0.000 0.216 136 A C 2.188 179.775 177.584 0.004 0.000 1.186 136 A CA 2.001 54.059 52.037 0.035 0.000 0.620 136 A CB -1.207 17.812 19.000 0.031 0.000 0.822 136 A HN 0.361 nan 8.150 nan 0.000 0.443 137 V N 0.243 120.172 119.914 0.025 0.000 2.295 137 V HA -0.270 3.850 4.120 0.000 0.000 0.246 137 V C 2.604 178.689 176.094 -0.015 0.000 1.049 137 V CA 2.039 64.341 62.300 0.003 0.000 1.024 137 V CB -0.821 31.064 31.823 0.103 0.000 0.648 137 V HN 0.570 nan 8.190 nan 0.000 0.447 138 L N -0.503 120.761 121.223 0.068 0.000 2.012 138 L HA -0.167 4.173 4.340 0.000 0.000 0.210 138 L C 2.698 179.545 176.870 -0.037 0.000 1.073 138 L CA 1.467 56.346 54.840 0.065 0.000 0.748 138 L CB -0.778 41.400 42.059 0.198 0.000 0.891 138 L HN 0.293 nan 8.230 nan 0.000 0.431 139 E N -0.058 120.167 120.200 0.042 0.000 2.267 139 E HA -0.159 4.191 4.350 0.000 0.000 0.197 139 E C 2.298 178.876 176.600 -0.037 0.000 0.998 139 E CA 1.195 57.623 56.400 0.046 0.000 0.830 139 E CB -0.061 29.695 29.700 0.094 0.000 0.751 139 E HN 0.415 nan 8.360 nan 0.000 0.491 140 S N -0.468 115.143 115.700 -0.148 0.000 2.458 140 S HA -0.008 4.462 4.470 0.000 0.000 0.223 140 S C 1.230 175.631 174.600 -0.333 0.000 1.019 140 S CA 0.344 58.362 58.200 -0.303 0.000 0.937 140 S CB 0.136 63.019 63.200 -0.528 0.000 0.788 140 S HN 0.336 nan 8.310 nan 0.000 0.511 141 H N -2.260 116.827 119.070 0.028 0.000 2.986 141 H HA 0.225 4.781 4.556 0.000 0.000 0.267 141 H C -0.167 175.154 175.328 -0.012 0.000 1.072 141 H CA -0.793 55.258 56.048 0.006 0.000 1.202 141 H CB -0.145 29.623 29.762 0.011 0.000 1.535 141 H HN 0.368 nan 8.280 nan 0.000 0.522 142 W N 4.244 125.466 121.300 -0.130 0.000 2.170 142 W HA 0.294 4.954 4.660 0.000 0.000 0.336 142 W C 0.040 176.459 176.519 -0.166 0.000 1.283 142 W CA 0.120 57.328 57.345 -0.228 0.000 1.224 142 W CB 0.593 29.685 29.460 -0.613 0.000 1.132 142 W HN 0.029 nan 8.180 nan 0.000 0.571 143 K N 3.559 123.243 120.400 -1.193 0.000 2.556 143 K HA 0.359 4.679 4.320 0.000 0.000 0.274 143 K C -1.385 174.185 176.600 -1.717 0.000 0.966 143 K CA -1.109 54.516 56.287 -1.104 0.000 0.865 143 K CB 1.507 33.702 32.500 -0.509 0.000 1.444 143 K HN 0.531 nan 8.250 nan 0.000 0.433 144 Q N 1.042 120.117 119.800 -1.209 0.000 2.352 144 Q HA 0.081 4.421 4.340 0.000 0.000 0.260 144 Q C -0.915 174.809 176.000 -0.459 0.000 0.976 144 Q CA 0.788 56.107 55.803 -0.807 0.000 0.881 144 Q CB 0.437 28.927 28.738 -0.413 0.000 1.235 144 Q HN 0.650 nan 8.270 nan 0.000 0.419 145 D N 2.048 122.272 120.400 -0.293 0.000 2.823 145 D HA -0.158 4.482 4.640 0.000 0.000 0.248 145 D C -1.276 174.941 176.300 -0.138 0.000 1.076 145 D CA 0.577 54.488 54.000 -0.149 0.000 0.760 145 D CB -1.133 39.590 40.800 -0.128 0.000 1.065 145 D HN 0.434 nan 8.370 nan 0.000 0.432 146 L N 0.470 121.632 121.223 -0.101 0.000 2.375 146 L HA 0.401 4.741 4.340 0.000 0.000 0.271 146 L C 1.750 178.628 176.870 0.013 0.000 1.107 146 L CA -0.431 54.363 54.840 -0.077 0.000 0.806 146 L CB 1.206 43.229 42.059 -0.059 0.000 1.146 146 L HN 0.152 nan 8.230 nan 0.000 0.447 147 T N -1.774 112.742 114.554 -0.062 0.000 2.816 147 T HA 0.120 4.470 4.350 0.000 0.000 0.282 147 T C 0.991 175.510 174.700 -0.301 0.000 0.993 147 T CA -0.571 61.471 62.100 -0.097 0.000 0.994 147 T CB 1.134 69.942 68.868 -0.100 0.000 1.025 147 T HN 0.725 nan 8.240 nan 0.000 0.529 148 K N 0.264 120.357 120.400 -0.511 0.000 2.103 148 K HA -0.197 4.123 4.320 0.000 0.000 0.207 148 K C 1.821 178.113 176.600 -0.514 0.000 1.048 148 K CA 1.862 57.571 56.287 -0.964 0.000 0.930 148 K CB -0.170 31.915 32.500 -0.690 0.000 0.716 148 K HN 0.682 nan 8.250 nan 0.000 0.444 149 E N 0.708 120.736 120.200 -0.287 0.000 2.152 149 E HA -0.098 4.252 4.350 0.000 0.000 0.192 149 E C 1.685 178.201 176.600 -0.140 0.000 0.983 149 E CA 1.117 57.412 56.400 -0.175 0.000 0.818 149 E CB 0.110 29.745 29.700 -0.110 0.000 0.758 149 E HN 0.400 nan 8.360 nan 0.000 0.467 150 E N 0.204 120.318 120.200 -0.143 0.000 2.150 150 E HA -0.113 4.237 4.350 0.000 0.000 0.193 150 E C 1.930 178.481 176.600 -0.080 0.000 0.985 150 E CA 0.823 57.162 56.400 -0.101 0.000 0.814 150 E CB -0.061 29.579 29.700 -0.101 0.000 0.752 150 E HN 0.254 nan 8.360 nan 0.000 0.466 151 A N 1.651 124.399 122.820 -0.120 0.000 1.854 151 A HA -0.137 4.183 4.320 0.000 0.000 0.214 151 A C 2.152 179.707 177.584 -0.049 0.000 1.192 151 A CA 0.821 52.833 52.037 -0.041 0.000 0.611 151 A CB -0.363 18.606 19.000 -0.051 0.000 0.832 151 A HN 0.073 nan 8.150 nan 0.000 0.442 152 I N 0.034 120.521 120.570 -0.139 0.000 2.118 152 I HA -0.249 3.921 4.170 0.000 0.000 0.241 152 I C 2.399 178.484 176.117 -0.054 0.000 1.070 152 I CA 1.655 62.862 61.300 -0.154 0.000 1.327 152 I CB -1.301 36.559 38.000 -0.234 0.000 1.034 152 I HN 0.245 nan 8.210 nan 0.000 0.405 153 K N 0.996 121.386 120.400 -0.017 0.000 2.034 153 K HA -0.223 4.097 4.320 0.000 0.000 0.214 153 K C 2.193 178.820 176.600 0.045 0.000 1.051 153 K CA 1.597 57.902 56.287 0.030 0.000 0.931 153 K CB -0.907 31.591 32.500 -0.003 0.000 0.715 153 K HN 0.211 nan 8.250 nan 0.000 0.446 154 L N 0.655 121.903 121.223 0.041 0.000 1.994 154 L HA -0.108 4.232 4.340 0.000 0.000 0.208 154 L C 2.259 179.194 176.870 0.107 0.000 1.071 154 L CA 2.376 57.270 54.840 0.090 0.000 0.745 154 L CB -1.051 41.076 42.059 0.113 0.000 0.892 154 L HN 0.199 nan 8.230 nan 0.000 0.431 155 A N -1.617 121.255 122.820 0.086 0.000 1.877 155 A HA -0.239 4.081 4.320 0.000 0.000 0.216 155 A C 2.529 180.153 177.584 0.067 0.000 1.186 155 A CA 2.049 54.134 52.037 0.081 0.000 0.620 155 A CB -1.260 17.770 19.000 0.051 0.000 0.822 155 A HN 0.540 nan 8.150 nan 0.000 0.443 156 S N -0.381 115.353 115.700 0.056 0.000 2.370 156 S HA -0.211 4.259 4.470 0.000 0.000 0.226 156 S C 1.712 176.377 174.600 0.109 0.000 1.033 156 S CA 1.882 60.141 58.200 0.098 0.000 1.011 156 S CB -0.543 62.764 63.200 0.179 0.000 0.852 156 S HN 0.568 nan 8.310 nan 0.000 0.457 157 D N 1.151 121.620 120.400 0.114 0.000 2.117 157 D HA 0.019 4.659 4.640 0.000 0.000 0.197 157 D C 2.219 178.596 176.300 0.128 0.000 0.987 157 D CA 1.274 55.353 54.000 0.131 0.000 0.829 157 D CB -0.648 40.234 40.800 0.137 0.000 0.961 157 D HN 0.460 nan 8.370 nan 0.000 0.460 158 A N 0.737 123.628 122.820 0.118 0.000 1.883 158 A HA -0.183 4.137 4.320 0.000 0.000 0.217 158 A C 2.062 179.688 177.584 0.070 0.000 1.186 158 A CA 1.091 53.191 52.037 0.105 0.000 0.624 158 A CB -0.571 18.495 19.000 0.111 0.000 0.822 158 A HN 0.112 nan 8.150 nan 0.000 0.444 159 I N 0.223 120.823 120.570 0.050 0.000 2.179 159 I HA -0.261 3.909 4.170 0.000 0.000 0.242 159 I C 2.562 178.648 176.117 -0.051 0.000 1.088 159 I CA 1.344 62.646 61.300 0.004 0.000 1.357 159 I CB -1.548 36.453 38.000 0.001 0.000 1.051 159 I HN 0.441 nan 8.210 nan 0.000 0.409 160 Q N 0.101 119.882 119.800 -0.032 0.000 2.197 160 Q HA -0.224 4.116 4.340 0.000 0.000 0.207 160 Q C 2.349 178.313 176.000 -0.060 0.000 0.984 160 Q CA 1.844 57.575 55.803 -0.119 0.000 0.869 160 Q CB -0.283 28.532 28.738 0.127 0.000 0.906 160 Q HN 0.587 nan 8.270 nan 0.000 0.426 161 A N 0.810 123.678 122.820 0.080 0.000 1.883 161 A HA -0.158 4.162 4.320 0.000 0.000 0.217 161 A C 2.284 179.907 177.584 0.065 0.000 1.186 161 A CA 1.814 53.929 52.037 0.129 0.000 0.624 161 A CB -1.201 17.864 19.000 0.110 0.000 0.822 161 A HN 0.500 nan 8.150 nan 0.000 0.444 162 G N -0.296 108.504 108.800 -0.000 0.000 2.408 162 G HA2 -0.114 3.846 3.960 0.000 0.000 0.217 162 G HA3 -0.114 3.846 3.960 0.000 0.000 0.217 162 G C 1.507 176.354 174.900 -0.088 0.000 1.150 162 G CA 0.938 46.023 45.100 -0.023 0.000 0.776 162 G HN 0.441 nan 8.290 nan 0.000 0.542 163 I N -0.347 120.085 120.570 -0.230 0.000 2.076 163 I HA -0.231 3.939 4.170 0.000 0.000 0.237 163 I C 2.678 178.608 176.117 -0.311 0.000 1.059 163 I CA 1.631 62.682 61.300 -0.414 0.000 1.317 163 I CB -0.579 36.924 38.000 -0.828 0.000 1.037 163 I HN 0.345 nan 8.210 nan 0.000 0.398 164 W N 1.221 122.534 121.300 0.023 0.000 2.378 164 W HA -0.158 4.502 4.660 0.000 0.000 0.313 164 W C 2.374 178.904 176.519 0.018 0.000 1.197 164 W CA 0.804 58.160 57.345 0.019 0.000 1.304 164 W CB -0.730 28.742 29.460 0.021 0.000 1.148 164 W HN 0.148 nan 8.180 nan 0.000 0.494 165 N N -0.768 118.074 118.700 0.236 0.000 2.446 165 N HA -0.055 4.685 4.740 0.000 0.000 0.179 165 N C -0.303 175.255 175.510 0.080 0.000 1.054 165 N CA 0.524 53.658 53.050 0.141 0.000 0.905 165 N CB 0.008 38.569 38.487 0.122 0.000 0.973 165 N HN -0.044 nan 8.380 nan 0.000 0.448 166 D N -0.184 120.246 120.400 0.051 0.000 2.217 166 D HA 0.205 4.845 4.640 0.000 0.000 0.243 166 D C 0.647 176.956 176.300 0.015 0.000 1.054 166 D CA -0.392 53.622 54.000 0.023 0.000 0.838 166 D CB 1.210 42.012 40.800 0.003 0.000 1.162 166 D HN -0.100 nan 8.370 nan 0.000 0.472 167 L N 2.787 124.020 121.223 0.017 0.000 2.291 167 L HA 0.139 4.479 4.340 0.000 0.000 0.214 167 L C 2.039 178.910 176.870 0.001 0.000 1.120 167 L CA 0.809 55.658 54.840 0.014 0.000 0.799 167 L CB -0.008 42.061 42.059 0.017 0.000 0.925 167 L HN 0.585 nan 8.230 nan 0.000 0.446 168 G N -1.234 107.562 108.800 -0.006 0.000 2.985 168 G HA2 0.038 3.998 3.960 0.000 0.000 0.209 168 G HA3 0.038 3.998 3.960 0.000 0.000 0.209 168 G C 0.404 175.291 174.900 -0.021 0.000 1.165 168 G CA 0.029 45.122 45.100 -0.012 0.000 0.776 168 G HN 0.252 nan 8.290 nan 0.000 0.541 169 S N -1.205 114.476 115.700 -0.031 0.000 2.568 169 S HA 0.861 5.331 4.470 0.000 0.000 0.293 169 S C 0.094 174.641 174.600 -0.088 0.000 1.089 169 S CA -0.078 58.089 58.200 -0.055 0.000 0.945 169 S CB 2.368 65.531 63.200 -0.061 0.000 1.077 169 S HN 0.705 nan 8.310 nan 0.000 0.485 170 G N -0.039 108.692 108.800 -0.116 0.000 2.325 170 G HA2 0.555 4.515 3.960 0.000 0.000 0.295 170 G HA3 0.555 4.515 3.960 0.000 0.000 0.295 170 G C -0.323 174.485 174.900 -0.153 0.000 1.274 170 G CA 0.251 45.251 45.100 -0.167 0.000 0.857 170 G HN 1.030 nan 8.290 nan 0.000 0.499 171 S N -1.030 114.580 115.700 -0.149 0.000 4.151 171 S HA -0.230 4.240 4.470 0.000 0.000 0.617 171 S C 0.658 175.186 174.600 -0.120 0.000 1.878 171 S CA 1.539 59.678 58.200 -0.101 0.000 4.245 171 S CB -1.554 61.612 63.200 -0.055 0.000 0.205 171 S HN 1.088 nan 8.310 nan 0.000 0.468 172 N N 0.175 118.827 118.700 -0.080 0.000 2.518 172 N HA 0.629 5.369 4.740 0.000 0.000 0.284 172 N C -1.409 174.069 175.510 -0.054 0.000 1.230 172 N CA -0.704 52.308 53.050 -0.063 0.000 0.941 172 N CB 1.312 39.779 38.487 -0.034 0.000 1.219 172 N HN 0.285 nan 8.380 nan 0.000 0.560 173 V N 1.178 121.082 119.914 -0.017 0.000 2.357 173 V HA 0.275 4.395 4.120 0.000 0.000 0.284 173 V C -0.875 175.253 176.094 0.056 0.000 1.018 173 V CA -0.662 61.652 62.300 0.023 0.000 0.841 173 V CB 1.087 32.955 31.823 0.075 0.000 0.991 173 V HN 0.590 nan 8.190 nan 0.000 0.437 174 D N 3.270 123.688 120.400 0.030 0.000 2.163 174 D HA 0.710 5.350 4.640 0.000 0.000 0.248 174 D C -0.516 175.784 176.300 0.000 0.000 1.035 174 D CA -0.059 53.947 54.000 0.011 0.000 0.872 174 D CB 2.484 43.307 40.800 0.038 0.000 1.183 174 D HN 0.285 nan 8.370 nan 0.000 0.445 175 V N 0.745 120.620 119.914 -0.066 0.000 2.971 175 V HA 0.442 4.562 4.120 0.000 0.000 0.309 175 V C -0.777 175.242 176.094 -0.125 0.000 1.130 175 V CA -0.810 61.414 62.300 -0.127 0.000 0.964 175 V CB 2.549 34.167 31.823 -0.340 0.000 1.029 175 V HN 0.756 nan 8.190 nan 0.000 0.427 176 C N 4.175 123.405 119.300 -0.117 0.000 2.481 176 C HA 0.822 5.282 4.460 0.000 0.000 0.324 176 C C -0.814 174.071 174.990 -0.175 0.000 1.170 176 C CA -0.186 58.705 59.018 -0.211 0.000 1.361 176 C CB 0.618 28.136 27.740 -0.369 0.000 1.977 176 C HN 0.739 nan 8.230 nan 0.000 0.459 177 V N 7.403 127.215 119.914 -0.171 0.000 2.459 177 V HA 0.569 4.689 4.120 0.000 0.000 0.295 177 V C -0.093 175.988 176.094 -0.022 0.000 1.029 177 V CA -0.335 61.938 62.300 -0.045 0.000 0.874 177 V CB 1.561 33.358 31.823 -0.043 0.000 0.985 177 V HN 0.909 nan 8.190 nan 0.000 0.438 178 M N 4.020 123.663 119.600 0.071 0.000 2.018 178 M HA 0.451 4.931 4.480 0.000 0.000 0.311 178 M C -0.393 175.964 176.300 0.095 0.000 0.928 178 M CA -0.031 55.307 55.300 0.063 0.000 0.911 178 M CB 1.516 34.153 32.600 0.062 0.000 1.447 178 M HN 0.689 nan 8.290 nan 0.000 0.407 179 E N 2.112 122.388 120.200 0.127 0.000 2.231 179 E HA 0.351 4.701 4.350 0.000 0.000 0.277 179 E C 0.629 177.260 176.600 0.052 0.000 0.999 179 E CA -0.343 56.140 56.400 0.138 0.000 0.827 179 E CB 1.345 31.177 29.700 0.221 0.000 1.101 179 E HN 0.695 nan 8.360 nan 0.000 0.393 180 I N 2.791 123.361 120.570 -0.001 0.000 2.185 180 I HA -0.290 3.880 4.170 0.000 0.000 0.246 180 I C 1.812 177.946 176.117 0.028 0.000 1.088 180 I CA 1.836 63.134 61.300 -0.002 0.000 1.347 180 I CB -0.221 37.762 38.000 -0.028 0.000 1.041 180 I HN 0.723 nan 8.210 nan 0.000 0.415 181 G N 0.492 109.315 108.800 0.040 0.000 2.662 181 G HA2 0.030 3.990 3.960 0.000 0.000 0.212 181 G HA3 0.030 3.990 3.960 0.000 0.000 0.212 181 G C 0.900 175.828 174.900 0.047 0.000 1.141 181 G CA -0.133 44.991 45.100 0.041 0.000 0.797 181 G HN 0.259 nan 8.290 nan 0.000 0.531 182 K N 0.401 120.834 120.400 0.055 0.000 2.526 182 K HA 0.381 4.701 4.320 0.000 0.000 0.256 182 K C -1.030 175.606 176.600 0.060 0.000 1.035 182 K CA -0.886 55.433 56.287 0.054 0.000 1.011 182 K CB 0.524 33.056 32.500 0.053 0.000 1.343 182 K HN -0.170 nan 8.250 nan 0.000 0.510 183 D N 0.227 120.662 120.400 0.058 0.000 2.329 183 D HA 0.243 4.883 4.640 0.000 0.000 0.246 183 D C -0.559 175.777 176.300 0.061 0.000 1.111 183 D CA -0.095 53.946 54.000 0.068 0.000 0.941 183 D CB 1.076 41.916 40.800 0.066 0.000 1.169 183 D HN 0.544 nan 8.370 nan 0.000 0.441 184 A N 1.506 124.372 122.820 0.077 0.000 2.409 184 A HA 0.364 4.684 4.320 0.000 0.000 0.262 184 A C -0.018 177.538 177.584 -0.046 0.000 1.113 184 A CA -0.410 51.634 52.037 0.011 0.000 0.790 184 A CB 0.031 19.066 19.000 0.058 0.000 1.046 184 A HN 0.543 nan 8.150 nan 0.000 0.496 185 E N 2.070 122.204 120.200 -0.109 0.000 2.155 185 E HA 0.371 4.721 4.350 0.000 0.000 0.264 185 E C -1.546 174.953 176.600 -0.168 0.000 0.886 185 E CA -0.645 55.699 56.400 -0.094 0.000 0.752 185 E CB 1.206 30.878 29.700 -0.047 0.000 1.133 185 E HN 0.538 nan 8.360 nan 0.000 0.414 186 Y N 5.231 125.331 120.300 -0.333 0.000 2.425 186 Y HA 0.313 4.863 4.550 0.000 0.000 0.347 186 Y C -1.124 174.678 175.900 -0.163 0.000 0.976 186 Y CA -0.832 57.035 58.100 -0.389 0.000 1.190 186 Y CB 0.256 38.461 38.460 -0.425 0.000 1.136 186 Y HN 0.588 nan 8.280 nan 0.000 0.517 190 N N 2.772 121.415 118.700 -0.095 0.000 2.725 190 N HA -0.269 4.471 4.740 0.000 0.000 0.251 190 N C -0.034 175.469 175.510 -0.012 0.000 1.031 190 N CA 1.255 54.282 53.050 -0.039 0.000 0.720 190 N CB -1.447 37.012 38.487 -0.047 0.000 0.930 190 N HN 0.689 nan 8.380 nan 0.000 0.543 191 Y N -0.210 120.024 120.300 -0.109 0.000 2.403 191 Y HA 0.077 4.627 4.550 0.000 0.000 0.291 191 Y C 0.453 176.319 175.900 -0.056 0.000 1.143 191 Y CA 1.157 59.204 58.100 -0.089 0.000 1.257 191 Y CB 0.349 38.756 38.460 -0.088 0.000 0.984 191 Y HN 0.345 nan 8.280 nan 0.000 0.550 192 L N 0.523 121.704 121.223 -0.070 0.000 2.464 192 L HA 0.319 4.659 4.340 0.000 0.000 0.266 192 L C -0.854 175.985 176.870 -0.053 0.000 0.965 192 L CA -0.541 54.229 54.840 -0.117 0.000 0.833 192 L CB 2.332 44.365 42.059 -0.043 0.000 1.296 192 L HN 0.039 nan 8.230 nan 0.000 0.405 193 T N -1.377 113.146 114.554 -0.050 0.000 3.317 193 T HA 0.349 4.699 4.350 0.000 0.000 0.361 193 T C -2.045 172.662 174.700 0.012 0.000 1.499 193 T CA -1.062 61.024 62.100 -0.023 0.000 1.529 193 T CB 0.763 69.615 68.868 -0.026 0.000 0.997 193 T HN 0.413 nan 8.240 nan 0.000 0.624 194 P HA 0.290 nan 4.420 nan 0.000 0.258 194 P C -0.424 176.996 177.300 0.201 0.000 1.416 194 P CA -0.261 62.927 63.100 0.148 0.000 0.927 194 P CB 0.204 32.063 31.700 0.266 0.000 1.444 195 N N 0.450 119.212 118.700 0.104 0.000 2.679 195 N HA 0.141 4.882 4.740 0.000 0.000 0.302 195 N C -0.760 174.787 175.510 0.062 0.000 1.941 195 N CA -0.183 52.931 53.050 0.106 0.000 0.875 195 N CB 1.682 40.203 38.487 0.056 0.000 1.278 195 N HN -0.095 nan 8.380 nan 0.000 0.490 196 V N 1.243 121.191 119.914 0.056 0.000 2.427 196 V HA 0.198 4.318 4.120 0.000 0.000 0.268 196 V C 1.197 177.313 176.094 0.037 0.000 1.046 196 V CA -0.646 61.675 62.300 0.035 0.000 0.970 196 V CB 0.995 32.834 31.823 0.025 0.000 1.001 196 V HN 0.253 nan 8.190 nan 0.000 0.476 197 R N 4.753 125.272 120.500 0.032 0.000 2.502 197 R HA 0.040 4.380 4.340 0.000 0.000 0.292 197 R C 0.594 176.910 176.300 0.027 0.000 0.998 197 R CA -0.131 55.988 56.100 0.032 0.000 1.056 197 R CB 0.480 30.797 30.300 0.028 0.000 0.939 197 R HN 0.962 nan 8.270 nan 0.000 0.411 198 E N 2.953 123.169 120.200 0.028 0.000 2.418 198 E HA -0.048 4.302 4.350 0.000 0.000 0.261 198 E C -0.520 176.094 176.600 0.022 0.000 1.070 198 E CA -0.392 56.021 56.400 0.022 0.000 0.931 198 E CB 0.624 30.336 29.700 0.020 0.000 0.954 198 E HN 0.534 nan 8.360 nan 0.000 0.439 199 E N 1.883 122.093 120.200 0.017 0.000 2.452 199 E HA -0.064 4.286 4.350 0.000 0.000 0.261 199 E C -0.358 176.256 176.600 0.023 0.000 0.987 199 E CA -0.023 56.386 56.400 0.017 0.000 0.926 199 E CB 0.644 30.349 29.700 0.007 0.000 0.934 199 E HN 0.313 nan 8.360 nan 0.000 0.452 200 K N 2.861 123.282 120.400 0.035 0.000 2.230 200 K HA -0.078 4.242 4.320 0.000 0.000 0.253 200 K C 0.760 177.379 176.600 0.031 0.000 1.008 200 K CA -0.113 56.208 56.287 0.057 0.000 0.910 200 K CB 0.396 32.963 32.500 0.111 0.000 0.994 200 K HN 0.458 nan 8.250 nan 0.000 0.495 201 Q N 0.826 120.651 119.800 0.043 0.000 2.432 201 Q HA 0.013 4.353 4.340 0.000 0.000 0.205 201 Q C -0.366 175.605 176.000 -0.049 0.000 0.945 201 Q CA 1.231 57.039 55.803 0.008 0.000 0.924 201 Q CB 0.323 29.078 28.738 0.028 0.000 1.016 201 Q HN 0.379 nan 8.270 nan 0.000 0.503 202 K N -1.728 118.610 120.400 -0.103 0.000 2.579 202 K HA 0.400 4.720 4.320 0.000 0.000 0.284 202 K C -1.599 174.725 176.600 -0.459 0.000 0.990 202 K CA -0.574 55.534 56.287 -0.298 0.000 0.880 202 K CB 1.626 33.882 32.500 -0.408 0.000 1.488 202 K HN -0.107 nan 8.250 nan 0.000 0.425 203 S N 1.244 116.650 115.700 -0.490 0.000 2.451 203 S HA 0.401 4.871 4.470 0.000 0.000 0.301 203 S C -0.687 173.531 174.600 -0.636 0.000 1.116 203 S CA -0.468 57.488 58.200 -0.406 0.000 1.093 203 S CB 0.333 63.404 63.200 -0.215 0.000 1.017 203 S HN 0.525 nan 8.310 nan 0.000 0.482 204 Y N 2.678 122.861 120.300 -0.196 0.000 2.625 204 Y HA 0.345 4.895 4.550 0.000 0.000 0.285 204 Y C 0.963 176.520 175.900 -0.571 0.000 1.168 204 Y CA -0.353 57.524 58.100 -0.373 0.000 1.250 204 Y CB 0.050 38.320 38.460 -0.317 0.000 1.130 204 Y HN 0.516 nan 8.280 nan 0.000 0.526 205 K N 1.368 121.605 120.400 -0.271 0.000 2.402 205 K HA 0.116 4.436 4.320 0.000 0.000 0.285 205 K C -0.790 175.684 176.600 -0.211 0.000 1.054 205 K CA -0.123 56.059 56.287 -0.176 0.000 1.001 205 K CB 0.055 32.508 32.500 -0.078 0.000 0.946 205 K HN 0.016 nan 8.250 nan 0.000 0.473 206 F N 5.389 125.365 119.950 0.044 0.000 2.410 206 F HA 0.216 4.743 4.527 0.000 0.000 0.334 206 F C -1.228 174.584 175.800 0.020 0.000 1.134 206 F CA -1.755 56.265 58.000 0.035 0.000 1.227 206 F CB 0.079 39.102 39.000 0.038 0.000 1.194 206 F HN 0.495 nan 8.300 nan 0.000 0.571 207 P HA 0.224 nan 4.420 nan 0.000 0.286 207 P C -0.874 176.492 177.300 0.110 0.000 1.269 207 P CA -0.568 62.603 63.100 0.118 0.000 0.787 207 P CB 0.736 32.489 31.700 0.087 0.000 0.920 208 R N 1.546 122.092 120.500 0.077 0.000 2.537 208 R HA 0.279 4.619 4.340 0.000 0.000 0.281 208 R C 1.304 177.627 176.300 0.038 0.000 0.988 208 R CA 1.048 57.181 56.100 0.055 0.000 1.077 208 R CB -0.493 29.831 30.300 0.041 0.000 0.932 208 R HN 0.901 nan 8.270 nan 0.000 0.409 209 G N 1.692 110.506 108.800 0.023 0.000 2.179 209 G HA2 -0.269 3.691 3.960 0.000 0.000 0.220 209 G HA3 -0.269 3.691 3.960 0.000 0.000 0.220 209 G C 0.898 175.799 174.900 0.001 0.000 0.990 209 G CA 0.281 45.387 45.100 0.010 0.000 0.646 209 G HN 0.593 nan 8.290 nan 0.000 0.517 210 T N 1.285 115.841 114.554 0.002 0.000 2.833 210 T HA 0.075 4.425 4.350 0.000 0.000 0.269 210 T C 1.398 176.055 174.700 -0.073 0.000 1.054 210 T CA 1.802 63.889 62.100 -0.021 0.000 1.135 210 T CB -0.091 68.766 68.868 -0.019 0.000 0.869 210 T HN 0.514 nan 8.240 nan 0.000 0.466 211 T N 2.384 116.885 114.554 -0.089 0.000 2.845 211 T HA 0.601 4.951 4.350 0.000 0.000 0.288 211 T C -0.017 174.650 174.700 -0.055 0.000 0.980 211 T CA -0.732 61.310 62.100 -0.096 0.000 1.071 211 T CB 1.306 70.108 68.868 -0.111 0.000 0.941 211 T HN 0.235 nan 8.240 nan 0.000 0.487 212 A N 3.278 126.069 122.820 -0.050 0.000 2.354 212 A HA 0.570 4.890 4.320 0.000 0.000 0.281 212 A C -0.053 177.513 177.584 -0.029 0.000 1.174 212 A CA -0.483 51.535 52.037 -0.032 0.000 0.828 212 A CB 0.079 19.063 19.000 -0.028 0.000 1.099 212 A HN 0.687 nan 8.150 nan 0.000 0.516 213 V N 4.394 124.295 119.914 -0.021 0.000 2.581 213 V HA 0.294 4.414 4.120 0.000 0.000 0.303 213 V C 0.885 176.971 176.094 -0.013 0.000 1.041 213 V CA -0.334 61.956 62.300 -0.017 0.000 0.907 213 V CB 1.568 33.382 31.823 -0.015 0.000 0.994 213 V HN 0.952 nan 8.190 nan 0.000 0.442 214 L N 2.245 123.461 121.223 -0.012 0.000 2.349 214 L HA 0.363 4.703 4.340 0.000 0.000 0.200 214 L C 0.914 177.780 176.870 -0.007 0.000 1.064 214 L CA 0.615 55.449 54.840 -0.009 0.000 0.821 214 L CB 0.218 42.272 42.059 -0.009 0.000 1.027 214 L HN 0.567 nan 8.230 nan 0.000 0.476 215 K N 0.144 120.540 120.400 -0.007 0.000 2.443 215 K HA 0.419 4.739 4.320 0.000 0.000 0.251 215 K C -1.318 175.279 176.600 -0.005 0.000 0.972 215 K CA -0.558 55.725 56.287 -0.005 0.000 0.833 215 K CB 2.589 35.086 32.500 -0.005 0.000 1.317 215 K HN -0.132 nan 8.250 nan 0.000 0.441 216 E N 1.388 121.586 120.200 -0.003 0.000 2.304 216 E HA 0.368 4.718 4.350 0.000 0.000 0.277 216 E C -1.937 174.662 176.600 -0.001 0.000 0.898 216 E CA -0.554 55.844 56.400 -0.003 0.000 0.764 216 E CB 1.694 31.392 29.700 -0.002 0.000 1.216 216 E HN 0.712 nan 8.360 nan 0.000 0.419 217 S N 3.659 119.359 115.700 -0.001 0.000 2.625 217 S HA 0.587 5.057 4.470 0.000 0.000 0.271 217 S C -0.797 173.804 174.600 0.001 0.000 1.161 217 S CA -0.976 57.224 58.200 -0.000 0.000 0.820 217 S CB 0.955 64.154 63.200 -0.001 0.000 1.137 217 S HN 0.395 nan 8.310 nan 0.000 0.470 218 I N 1.928 122.499 120.570 0.001 0.000 2.385 218 I HA 0.428 4.598 4.170 0.000 0.000 0.294 218 I C -0.308 175.810 176.117 0.002 0.000 0.988 218 I CA -0.790 60.511 61.300 0.002 0.000 1.265 218 I CB 1.470 39.471 38.000 0.002 0.000 1.388 218 I HN 0.539 nan 8.210 nan 0.000 0.480 219 V N 5.487 125.403 119.914 0.002 0.000 2.439 219 V HA 0.204 4.324 4.120 0.000 0.000 0.282 219 V C 0.330 176.425 176.094 0.002 0.000 1.039 219 V CA -0.797 61.504 62.300 0.002 0.000 0.913 219 V CB 1.536 33.360 31.823 0.002 0.000 0.983 219 V HN 0.731 nan 8.190 nan 0.000 0.460 220 N N 4.390 123.091 118.700 0.002 0.000 2.415 220 N HA 0.290 5.030 4.740 0.000 0.000 0.246 220 N C 0.655 176.166 175.510 0.002 0.000 1.078 220 N CA -0.169 52.882 53.050 0.002 0.000 0.942 220 N CB 0.520 39.008 38.487 0.002 0.000 1.140 220 N HN 0.605 nan 8.380 nan 0.000 0.501 221 I N 0.868 121.439 120.570 0.003 0.000 2.385 221 I HA -0.031 4.139 4.170 0.000 0.000 0.244 221 I C 0.744 176.863 176.117 0.003 0.000 1.089 221 I CA 0.087 61.389 61.300 0.003 0.000 1.410 221 I CB -0.412 37.590 38.000 0.004 0.000 1.117 221 I HN 0.432 nan 8.210 nan 0.000 0.429 222 C N 2.398 121.700 119.300 0.003 0.000 2.692 222 C HA -0.033 4.427 4.460 0.000 0.000 0.409 222 C C 0.642 175.633 174.990 0.002 0.000 1.284 222 C CA -0.315 58.705 59.018 0.003 0.000 1.909 222 C CB -0.558 27.183 27.740 0.003 0.000 2.713 222 C HN 0.519 nan 8.230 nan 0.000 0.649 223 D N 0.000 120.401 120.400 0.002 0.000 6.856 223 D HA 0.000 4.640 4.640 0.000 0.000 0.175 223 D CA 0.000 54.001 54.000 0.002 0.000 0.868 223 D CB 0.000 40.801 40.800 0.002 0.000 0.688 223 D HN 0.000 nan 8.370 nan 0.000 0.683