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 1kcm_1_A DATA FIRST_RESID 2 DATA SEQUENCE VLLKEYRVIL PVSVDEYQVG QLYSVAEASK NETGGGEGVE VLVNEPYEKD DATA SEQUENCE DGEKGQYTHK IYHLQSKVPT FVRMLAPEGA LNIHEKAWNA YPYCRTVITN DATA SEQUENCE EYMKEDFLIK IETWHKPDLG TQENVHKLEP EAWKHVEAIY IDIADRSQVL DATA SEQUENCE SKDYKAEEDP AKFKSVKTGR GPLGPNWKQE LVNQKDCPYM CAYKLVTVKF DATA SEQUENCE KWWGLQNKVE NFIHKQEKRL FTNFHRQLFC WLDKWVDLTM DDIRRMEEET DATA SEQUENCE KRQLDE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.154 176.094 0.099 0.000 1.182 2 V CA 0.000 62.362 62.300 0.104 0.000 1.235 2 V CB 0.000 31.871 31.823 0.079 0.000 1.184 3 L N 4.309 125.618 121.223 0.144 0.000 2.406 3 L HA 0.904 5.953 4.340 1.181 0.000 0.272 3 L C -1.390 175.594 176.870 0.190 0.000 0.980 3 L CA -0.502 54.410 54.840 0.119 0.000 0.831 3 L CB 1.601 43.746 42.059 0.143 0.000 1.253 3 L HN 0.805 nan 8.230 nan 0.000 0.406 4 L N 5.293 126.550 121.223 0.056 0.000 2.322 4 L HA 0.656 5.705 4.340 1.181 0.000 0.281 4 L C -0.522 176.293 176.870 -0.092 0.000 1.014 4 L CA -0.101 54.780 54.840 0.069 0.000 0.815 4 L CB 1.731 43.826 42.059 0.059 0.000 1.247 4 L HN 0.538 nan 8.230 nan 0.000 0.421 5 K N 2.110 122.487 120.400 -0.039 0.000 2.502 5 K HA 0.488 5.517 4.320 1.181 0.000 0.257 5 K C -1.325 175.159 176.600 -0.194 0.000 0.938 5 K CA -0.842 55.293 56.287 -0.254 0.000 0.819 5 K CB 2.893 35.079 32.500 -0.523 0.000 1.333 5 K HN 0.461 nan 8.250 nan 0.000 0.434 6 E N 2.260 122.288 120.200 -0.286 0.000 2.145 6 E HA 0.247 5.306 4.350 1.181 0.000 0.270 6 E C -1.450 174.958 176.600 -0.320 0.000 0.906 6 E CA -0.654 55.672 56.400 -0.124 0.000 0.761 6 E CB 0.786 30.562 29.700 0.127 0.000 1.116 6 E HN 0.403 nan 8.360 nan 0.000 0.408 7 Y N 3.104 123.451 120.300 0.078 0.000 2.335 7 Y HA 0.359 5.617 4.550 1.180 0.000 0.339 7 Y C 0.131 175.958 175.900 -0.123 0.000 0.987 7 Y CA -0.750 57.367 58.100 0.027 0.000 1.140 7 Y CB 1.175 39.767 38.460 0.220 0.000 1.173 7 Y HN 0.284 nan 8.280 nan 0.000 0.486 8 R N 2.754 123.145 120.500 -0.182 0.000 2.215 8 R HA 0.546 5.595 4.340 1.181 0.000 0.336 8 R C -1.351 174.824 176.300 -0.209 0.000 0.996 8 R CA -0.712 55.158 56.100 -0.384 0.000 0.847 8 R CB 1.200 31.032 30.300 -0.780 0.000 1.127 8 R HN 0.389 nan 8.270 nan 0.000 0.465 9 V N 6.011 125.795 119.914 -0.217 0.000 2.293 9 V HA 0.305 5.134 4.120 1.181 0.000 0.275 9 V C 0.317 176.360 176.094 -0.086 0.000 1.021 9 V CA -0.638 61.583 62.300 -0.133 0.000 0.815 9 V CB 0.995 32.625 31.823 -0.322 0.000 1.025 9 V HN 0.665 nan 8.190 nan 0.000 0.448 10 I N 5.929 126.528 120.570 0.049 0.000 2.474 10 I HA 0.401 5.280 4.170 1.181 0.000 0.287 10 I C -0.294 175.998 176.117 0.292 0.000 1.048 10 I CA 0.152 61.516 61.300 0.105 0.000 1.383 10 I CB 0.914 38.932 38.000 0.031 0.000 1.412 10 I HN 0.395 nan 8.210 nan 0.000 0.531 11 L N 7.689 129.101 121.223 0.316 0.000 2.434 11 L HA 0.422 5.471 4.340 1.181 0.000 0.260 11 L C -2.351 174.776 176.870 0.428 0.000 0.983 11 L CA -1.536 53.540 54.840 0.393 0.000 0.820 11 L CB 2.636 44.906 42.059 0.352 0.000 1.361 11 L HN 0.351 nan 8.230 nan 0.000 0.410 12 P HA 0.097 nan 4.420 nan 0.000 0.220 12 P C -0.713 176.821 177.300 0.390 0.000 1.778 12 P CA 0.020 63.354 63.100 0.389 0.000 0.912 12 P CB -0.048 31.810 31.700 0.264 0.000 1.861 13 V N -2.746 117.408 119.914 0.400 0.000 3.160 13 V HA 0.787 5.615 4.120 1.181 0.000 0.310 13 V C 0.089 176.379 176.094 0.327 0.000 1.181 13 V CA -1.250 61.291 62.300 0.401 0.000 1.047 13 V CB 1.605 33.756 31.823 0.546 0.000 1.068 13 V HN 0.194 nan 8.190 nan 0.000 0.441 14 S N 0.498 116.372 115.700 0.290 0.000 2.632 14 S HA 0.449 5.628 4.470 1.181 0.000 0.267 14 S C 0.952 175.723 174.600 0.284 0.000 1.276 14 S CA 0.082 58.410 58.200 0.214 0.000 0.998 14 S CB 1.403 64.702 63.200 0.165 0.000 0.953 14 S HN 1.067 nan 8.310 nan 0.000 0.547 15 V N 1.271 121.330 119.914 0.240 0.000 2.343 15 V HA -0.155 4.674 4.120 1.181 0.000 0.247 15 V C 2.125 178.460 176.094 0.401 0.000 1.051 15 V CA 2.252 64.751 62.300 0.331 0.000 1.036 15 V CB -1.001 30.973 31.823 0.251 0.000 0.654 15 V HN 0.841 nan 8.190 nan 0.000 0.451 16 D N -0.223 120.349 120.400 0.285 0.000 2.117 16 D HA -0.143 5.206 4.640 1.181 0.000 0.198 16 D C 2.251 178.666 176.300 0.192 0.000 0.982 16 D CA 1.227 55.364 54.000 0.230 0.000 0.828 16 D CB -0.152 40.749 40.800 0.169 0.000 0.967 16 D HN 0.544 nan 8.370 nan 0.000 0.464 17 E N -0.471 119.882 120.200 0.255 0.000 2.077 17 E HA -0.196 4.863 4.350 1.181 0.000 0.193 17 E C 1.958 178.687 176.600 0.214 0.000 0.989 17 E CA 0.540 57.136 56.400 0.327 0.000 0.800 17 E CB -0.221 29.755 29.700 0.460 0.000 0.746 17 E HN 0.331 nan 8.360 nan 0.000 0.452 18 Y N 1.965 122.357 120.300 0.154 0.000 2.139 18 Y HA -0.368 4.891 4.550 1.181 0.000 0.282 18 Y C 2.510 178.300 175.900 -0.184 0.000 1.179 18 Y CA 2.312 60.443 58.100 0.051 0.000 1.161 18 Y CB -0.142 38.459 38.460 0.234 0.000 0.970 18 Y HN 0.038 nan 8.280 nan 0.000 0.511 19 Q N -0.552 119.112 119.800 -0.228 0.000 2.077 19 Q HA -0.209 4.840 4.340 1.181 0.000 0.206 19 Q C 2.149 177.875 176.000 -0.457 0.000 0.989 19 Q CA 2.591 58.000 55.803 -0.657 0.000 0.853 19 Q CB -0.281 27.848 28.738 -1.015 0.000 0.907 19 Q HN 0.456 nan 8.270 nan 0.000 0.418 20 V N 0.139 119.859 119.914 -0.324 0.000 2.270 20 V HA -0.184 4.644 4.120 1.181 0.000 0.245 20 V C 2.349 178.131 176.094 -0.521 0.000 1.043 20 V CA 1.877 64.022 62.300 -0.259 0.000 1.014 20 V CB -1.257 30.539 31.823 -0.045 0.000 0.645 20 V HN 0.634 nan 8.190 nan 0.000 0.447 21 G N -1.119 107.012 108.800 -1.116 0.000 2.440 21 G HA2 -0.327 4.342 3.960 1.181 0.000 0.218 21 G HA3 -0.327 4.342 3.960 1.181 0.000 0.218 21 G C 1.562 175.852 174.900 -1.017 0.000 1.154 21 G CA 0.959 44.800 45.100 -2.098 0.000 0.767 21 G HN 0.442 nan 8.290 nan 0.000 0.552 22 Q N 0.096 119.408 119.800 -0.814 0.000 2.020 22 Q HA -0.020 5.029 4.340 1.181 0.000 0.202 22 Q C 2.734 178.655 176.000 -0.131 0.000 0.982 22 Q CA 1.143 56.703 55.803 -0.405 0.000 0.838 22 Q CB -0.336 28.089 28.738 -0.523 0.000 0.899 22 Q HN 0.517 nan 8.270 nan 0.000 0.423 23 L N -0.279 120.827 121.223 -0.195 0.000 2.046 23 L HA -0.206 4.843 4.340 1.181 0.000 0.208 23 L C 2.533 179.374 176.870 -0.049 0.000 1.077 23 L CA 1.509 56.293 54.840 -0.094 0.000 0.747 23 L CB -0.657 41.341 42.059 -0.103 0.000 0.896 23 L HN 0.283 nan 8.230 nan 0.000 0.432 24 Y N 0.224 120.407 120.300 -0.196 0.000 2.181 24 Y HA -0.269 4.989 4.550 1.181 0.000 0.288 24 Y C 2.696 178.559 175.900 -0.062 0.000 1.146 24 Y CA 1.897 59.917 58.100 -0.133 0.000 1.164 24 Y CB -0.087 38.279 38.460 -0.156 0.000 0.982 24 Y HN 0.067 nan 8.280 nan 0.000 0.515 25 S N -0.772 114.962 115.700 0.057 0.000 2.387 25 S HA -0.142 5.037 4.470 1.181 0.000 0.226 25 S C 2.109 176.862 174.600 0.256 0.000 1.026 25 S CA 1.058 59.378 58.200 0.200 0.000 0.972 25 S CB -0.559 62.613 63.200 -0.048 0.000 0.814 25 S HN 0.320 nan 8.310 nan 0.000 0.477 26 V N 2.245 122.314 119.914 0.258 0.000 2.255 26 V HA -0.273 4.556 4.120 1.181 0.000 0.247 26 V C 2.685 178.804 176.094 0.043 0.000 1.051 26 V CA 1.926 64.339 62.300 0.189 0.000 1.018 26 V CB -1.219 30.644 31.823 0.067 0.000 0.641 26 V HN 0.548 nan 8.190 nan 0.000 0.445 27 A N -0.926 121.845 122.820 -0.081 0.000 1.851 27 A HA -0.279 4.749 4.320 1.181 0.000 0.216 27 A C 2.307 179.752 177.584 -0.233 0.000 1.195 27 A CA 2.046 53.983 52.037 -0.167 0.000 0.622 27 A CB -0.630 18.229 19.000 -0.236 0.000 0.831 27 A HN 0.564 nan 8.150 nan 0.000 0.444 28 E N -0.482 119.460 120.200 -0.431 0.000 2.150 28 E HA -0.104 4.955 4.350 1.181 0.000 0.193 28 E C 2.135 178.585 176.600 -0.251 0.000 0.985 28 E CA 0.838 56.928 56.400 -0.517 0.000 0.814 28 E CB -0.171 28.939 29.700 -0.983 0.000 0.752 28 E HN 0.551 nan 8.360 nan 0.000 0.466 29 A N 0.720 123.578 122.820 0.063 0.000 2.067 29 A HA -0.109 4.919 4.320 1.181 0.000 0.219 29 A C 2.148 179.797 177.584 0.108 0.000 1.158 29 A CA 1.590 53.792 52.037 0.275 0.000 0.661 29 A CB -0.212 19.022 19.000 0.389 0.000 0.801 29 A HN 0.298 nan 8.150 nan 0.000 0.452 30 S N -0.558 115.163 115.700 0.034 0.000 2.556 30 S HA 0.035 5.214 4.470 1.181 0.000 0.216 30 S C 1.615 176.199 174.600 -0.027 0.000 0.970 30 S CA 0.803 59.009 58.200 0.010 0.000 0.912 30 S CB 0.013 63.218 63.200 0.010 0.000 0.790 30 S HN 0.437 nan 8.310 nan 0.000 0.504 31 K N 2.766 123.125 120.400 -0.069 0.000 2.173 31 K HA -0.165 4.864 4.320 1.181 0.000 0.207 31 K C 1.358 177.931 176.600 -0.045 0.000 1.046 31 K CA 2.164 58.403 56.287 -0.080 0.000 0.929 31 K CB -1.256 31.169 32.500 -0.124 0.000 0.720 31 K HN 0.612 nan 8.250 nan 0.000 0.453 32 N N 0.756 119.441 118.700 -0.025 0.000 2.021 32 N HA -0.166 5.283 4.740 1.181 0.000 0.198 32 N C -0.378 175.128 175.510 -0.006 0.000 1.041 32 N CA 1.404 54.449 53.050 -0.009 0.000 0.862 32 N CB -0.246 38.246 38.487 0.009 0.000 1.048 32 N HN 0.448 nan 8.380 nan 0.000 0.427 33 E N 0.596 120.794 120.200 -0.003 0.000 2.653 33 E HA -0.111 4.947 4.350 1.181 0.000 0.264 33 E C 0.606 177.206 176.600 -0.001 0.000 0.949 33 E CA 0.181 56.581 56.400 0.001 0.000 0.953 33 E CB 0.422 30.126 29.700 0.007 0.000 0.925 33 E HN 0.289 nan 8.360 nan 0.000 0.475 34 T N 2.565 117.120 114.554 0.002 0.000 2.571 34 T HA -0.086 4.973 4.350 1.181 0.000 0.255 34 T C 1.500 176.201 174.700 0.003 0.000 1.100 34 T CA 1.183 63.283 62.100 0.001 0.000 1.199 34 T CB -0.344 68.525 68.868 0.002 0.000 0.870 34 T HN 0.724 nan 8.240 nan 0.000 0.399 35 G N 0.184 108.989 108.800 0.008 0.000 3.379 35 G HA2 0.394 5.063 3.960 1.181 0.000 0.253 35 G HA3 0.394 5.063 3.960 1.181 0.000 0.253 35 G C 1.280 176.191 174.900 0.018 0.000 1.262 35 G CA 0.443 45.549 45.100 0.011 0.000 0.959 35 G HN 0.654 nan 8.290 nan 0.000 0.524 36 G N 0.968 109.777 108.800 0.015 0.000 3.389 36 G HA2 -0.322 4.347 3.960 1.181 0.000 0.322 36 G HA3 -0.322 4.347 3.960 1.181 0.000 0.322 36 G C 1.391 176.316 174.900 0.042 0.000 1.444 36 G CA 1.227 46.339 45.100 0.019 0.000 1.531 36 G HN 1.283 nan 8.290 nan 0.000 1.128 37 G N 0.236 109.051 108.800 0.025 0.000 3.863 37 G HA2 0.528 5.196 3.960 1.181 0.000 0.290 37 G HA3 0.528 5.196 3.960 1.181 0.000 0.290 37 G C 0.182 175.083 174.900 0.002 0.000 1.018 37 G CA 0.395 45.509 45.100 0.023 0.000 0.824 37 G HN 0.612 nan 8.290 nan 0.000 0.507 38 E N -0.185 120.022 120.200 0.013 0.000 2.349 38 E HA 0.451 5.510 4.350 1.181 0.000 0.265 38 E C 1.117 177.730 176.600 0.022 0.000 1.064 38 E CA -0.059 56.344 56.400 0.005 0.000 0.886 38 E CB 1.232 30.934 29.700 0.005 0.000 1.036 38 E HN 0.215 nan 8.360 nan 0.000 0.413 39 G N 1.066 109.876 108.800 0.016 0.000 2.153 39 G HA2 -0.263 4.406 3.960 1.181 0.000 0.252 39 G HA3 -0.263 4.406 3.960 1.181 0.000 0.252 39 G C 0.022 174.960 174.900 0.062 0.000 0.994 39 G CA 0.069 45.203 45.100 0.057 0.000 0.698 39 G HN 0.334 nan 8.290 nan 0.000 0.521 40 V N 0.831 120.719 119.914 -0.045 0.000 2.333 40 V HA 0.444 5.273 4.120 1.181 0.000 0.274 40 V C 0.496 176.498 176.094 -0.153 0.000 1.028 40 V CA -0.501 61.679 62.300 -0.200 0.000 0.851 40 V CB 1.597 33.222 31.823 -0.329 0.000 1.000 40 V HN 0.428 nan 8.190 nan 0.000 0.456 41 E N 4.244 124.364 120.200 -0.133 0.000 2.167 41 E HA 0.388 5.447 4.350 1.181 0.000 0.284 41 E C -1.009 175.470 176.600 -0.203 0.000 1.016 41 E CA -0.543 55.795 56.400 -0.104 0.000 0.817 41 E CB 1.556 31.270 29.700 0.023 0.000 1.080 41 E HN 0.508 nan 8.360 nan 0.000 0.397 42 V N 7.462 127.273 119.914 -0.170 0.000 2.389 42 V HA 0.050 4.879 4.120 1.181 0.000 0.264 42 V C 1.228 177.219 176.094 -0.172 0.000 1.049 42 V CA -0.020 62.170 62.300 -0.183 0.000 0.932 42 V CB 0.725 32.462 31.823 -0.143 0.000 1.011 42 V HN 0.838 nan 8.190 nan 0.000 0.475 43 L N 4.774 125.857 121.223 -0.234 0.000 2.127 43 L HA 0.158 5.207 4.340 1.181 0.000 0.203 43 L C 0.348 177.141 176.870 -0.128 0.000 1.080 43 L CA 0.994 55.700 54.840 -0.224 0.000 0.768 43 L CB 0.088 41.890 42.059 -0.428 0.000 0.924 43 L HN 0.440 nan 8.230 nan 0.000 0.444 44 V N -0.652 119.194 119.914 -0.113 0.000 2.925 44 V HA 0.434 5.263 4.120 1.181 0.000 0.311 44 V C -1.226 174.807 176.094 -0.101 0.000 1.104 44 V CA -0.761 61.513 62.300 -0.044 0.000 0.954 44 V CB 2.029 33.898 31.823 0.077 0.000 1.022 44 V HN 0.246 nan 8.190 nan 0.000 0.427 45 N N 2.717 121.391 118.700 -0.042 0.000 2.932 45 N HA 0.324 5.773 4.740 1.181 0.000 0.242 45 N C -1.152 174.372 175.510 0.024 0.000 1.351 45 N CA -0.332 52.689 53.050 -0.048 0.000 0.785 45 N CB 1.159 39.609 38.487 -0.060 0.000 1.501 45 N HN 0.977 nan 8.380 nan 0.000 0.584 46 E N 1.059 121.309 120.200 0.084 0.000 2.423 46 E HA 0.608 5.667 4.350 1.181 0.000 0.280 46 E C -3.131 173.579 176.600 0.184 0.000 1.030 46 E CA -2.116 54.354 56.400 0.116 0.000 0.812 46 E CB 1.846 31.616 29.700 0.116 0.000 1.313 46 E HN 0.094 nan 8.360 nan 0.000 0.456 47 P HA 0.138 nan 4.420 nan 0.000 0.272 47 P C -1.352 176.093 177.300 0.242 0.000 1.223 47 P CA 0.062 63.261 63.100 0.164 0.000 0.784 47 P CB -0.000 31.746 31.700 0.077 0.000 0.923 48 Y N -1.674 118.687 120.300 0.102 0.000 2.588 48 Y HA 0.738 5.997 4.550 1.182 0.000 0.343 48 Y C -1.218 174.736 175.900 0.090 0.000 1.065 48 Y CA -1.363 56.792 58.100 0.091 0.000 1.038 48 Y CB 1.654 40.178 38.460 0.107 0.000 1.297 48 Y HN 0.365 nan 8.280 nan 0.000 0.467 49 E N 2.649 122.879 120.200 0.049 0.000 2.290 49 E HA 0.358 5.417 4.350 1.181 0.000 0.274 49 E C -1.581 175.102 176.600 0.137 0.000 0.889 49 E CA -0.881 55.494 56.400 -0.042 0.000 0.760 49 E CB 1.821 31.486 29.700 -0.058 0.000 1.206 49 E HN 0.803 nan 8.360 nan 0.000 0.419 50 K N 2.222 122.720 120.400 0.164 0.000 2.098 50 K HA 0.159 5.188 4.320 1.181 0.000 0.244 50 K C 0.197 176.830 176.600 0.054 0.000 1.014 50 K CA -0.706 55.661 56.287 0.133 0.000 0.917 50 K CB 0.576 33.151 32.500 0.125 0.000 1.072 50 K HN 0.433 nan 8.250 nan 0.000 0.477 51 D N 1.483 121.904 120.400 0.035 0.000 2.221 51 D HA -0.164 5.185 4.640 1.181 0.000 0.204 51 D C 1.076 177.377 176.300 0.003 0.000 0.982 51 D CA 1.372 55.380 54.000 0.015 0.000 0.857 51 D CB -0.083 40.722 40.800 0.009 0.000 0.934 51 D HN 0.560 nan 8.370 nan 0.000 0.475 52 D N -1.417 118.983 120.400 -0.000 0.000 2.340 52 D HA 0.102 5.451 4.640 1.181 0.000 0.220 52 D C 1.526 177.817 176.300 -0.015 0.000 1.039 52 D CA 0.808 54.800 54.000 -0.014 0.000 0.866 52 D CB 0.007 40.791 40.800 -0.027 0.000 0.913 52 D HN 0.208 nan 8.370 nan 0.000 0.523 53 G N 0.378 109.173 108.800 -0.009 0.000 2.213 53 G HA2 -0.307 4.361 3.960 1.181 0.000 0.236 53 G HA3 -0.307 4.361 3.960 1.181 0.000 0.236 53 G C 0.050 174.933 174.900 -0.029 0.000 0.991 53 G CA 0.103 45.193 45.100 -0.017 0.000 0.629 53 G HN 0.578 nan 8.290 nan 0.000 0.517 54 E N 1.400 121.587 120.200 -0.021 0.000 2.417 54 E HA 0.403 5.462 4.350 1.181 0.000 0.261 54 E C 0.382 176.919 176.600 -0.104 0.000 1.000 54 E CA 0.420 56.804 56.400 -0.026 0.000 0.919 54 E CB 0.147 29.848 29.700 0.003 0.000 0.955 54 E HN 0.625 nan 8.360 nan 0.000 0.455 55 K N 2.665 122.933 120.400 -0.219 0.000 2.502 55 K HA 0.763 5.792 4.320 1.181 0.000 0.257 55 K C -0.394 175.919 176.600 -0.479 0.000 0.938 55 K CA -0.702 55.272 56.287 -0.521 0.000 0.819 55 K CB 2.280 34.624 32.500 -0.260 0.000 1.333 55 K HN 0.581 nan 8.250 nan 0.000 0.434 56 G N 0.853 109.203 108.800 -0.750 0.000 2.498 56 G HA2 0.152 4.821 3.960 1.181 0.000 0.181 56 G HA3 0.152 4.821 3.960 1.181 0.000 0.181 56 G C -1.882 173.077 174.900 0.098 0.000 1.169 56 G CA -0.537 44.482 45.100 -0.136 0.000 0.992 56 G HN 0.593 nan 8.290 nan 0.000 0.490 57 Q N -0.591 119.436 119.800 0.379 0.000 2.333 57 Q HA 0.692 5.740 4.340 1.181 0.000 0.267 57 Q C -1.840 174.402 176.000 0.404 0.000 1.012 57 Q CA -0.808 55.205 55.803 0.350 0.000 0.824 57 Q CB 1.654 30.495 28.738 0.172 0.000 1.290 57 Q HN 0.668 nan 8.270 nan 0.000 0.449 58 Y N 2.437 122.825 120.300 0.147 0.000 2.352 58 Y HA 0.708 5.966 4.550 1.181 0.000 0.339 58 Y C -0.954 174.826 175.900 -0.199 0.000 0.992 58 Y CA -0.392 57.569 58.100 -0.231 0.000 1.100 58 Y CB 1.478 39.650 38.460 -0.480 0.000 1.192 58 Y HN 0.690 nan 8.280 nan 0.000 0.458 59 T N 2.574 116.539 114.554 -0.982 0.000 2.907 59 T HA 0.402 5.461 4.350 1.181 0.000 0.292 59 T C -1.637 172.455 174.700 -1.012 0.000 1.043 59 T CA -0.795 60.855 62.100 -0.751 0.000 1.003 59 T CB 1.568 70.217 68.868 -0.364 0.000 1.084 59 T HN 0.887 nan 8.240 nan 0.000 0.483 60 H N 0.618 119.276 119.070 -0.687 0.000 2.840 60 H HA 0.552 5.817 4.556 1.181 0.000 0.340 60 H C -1.162 173.991 175.328 -0.293 0.000 1.004 60 H CA -0.883 54.892 56.048 -0.455 0.000 1.288 60 H CB 0.984 30.580 29.762 -0.276 0.000 1.607 60 H HN 0.556 nan 8.280 nan 0.000 0.522 61 K N 5.166 125.560 120.400 -0.010 0.000 2.385 61 K HA 0.448 5.476 4.320 1.181 0.000 0.248 61 K C -1.033 175.407 176.600 -0.267 0.000 0.955 61 K CA -0.834 55.318 56.287 -0.225 0.000 0.816 61 K CB 2.742 35.056 32.500 -0.311 0.000 1.250 61 K HN 0.417 nan 8.250 nan 0.000 0.434 62 I N 2.559 122.863 120.570 -0.444 0.000 2.389 62 I HA 0.257 5.136 4.170 1.181 0.000 0.288 62 I C -0.989 174.826 176.117 -0.503 0.000 0.999 62 I CA -0.838 60.139 61.300 -0.539 0.000 1.129 62 I CB 0.910 38.426 38.000 -0.805 0.000 1.288 62 I HN 0.463 nan 8.210 nan 0.000 0.444 63 Y N 4.838 124.971 120.300 -0.280 0.000 2.504 63 Y HA 0.228 5.487 4.550 1.182 0.000 0.351 63 Y C 0.488 176.271 175.900 -0.196 0.000 0.988 63 Y CA -0.394 57.606 58.100 -0.167 0.000 1.239 63 Y CB 0.119 38.539 38.460 -0.066 0.000 1.128 63 Y HN 0.418 nan 8.280 nan 0.000 0.525 64 H N 5.981 125.094 119.070 0.072 0.000 2.782 64 H HA 0.161 5.426 4.556 1.181 0.000 0.285 64 H C 0.620 175.982 175.328 0.057 0.000 1.093 64 H CA 0.066 56.142 56.048 0.047 0.000 1.410 64 H CB 0.996 30.758 29.762 -0.000 0.000 1.439 64 H HN 0.815 nan 8.280 nan 0.000 0.469 65 L N 2.406 123.718 121.223 0.149 0.000 2.592 65 L HA -0.042 5.007 4.340 1.181 0.000 0.227 65 L C 1.824 178.727 176.870 0.056 0.000 1.127 65 L CA 0.125 55.019 54.840 0.090 0.000 0.884 65 L CB 0.054 42.147 42.059 0.057 0.000 1.065 65 L HN 0.431 nan 8.230 nan 0.000 0.457 66 Q N 0.920 120.761 119.800 0.069 0.000 2.062 66 Q HA -0.236 4.813 4.340 1.181 0.000 0.209 66 Q C 2.363 178.364 176.000 0.002 0.000 0.996 66 Q CA 2.428 58.246 55.803 0.027 0.000 0.859 66 Q CB -0.390 28.363 28.738 0.025 0.000 0.920 66 Q HN 0.558 nan 8.270 nan 0.000 0.415 67 S N -0.822 114.884 115.700 0.009 0.000 2.593 67 S HA 0.096 5.275 4.470 1.181 0.000 0.217 67 S C 1.096 175.694 174.600 -0.004 0.000 0.966 67 S CA -0.008 58.190 58.200 -0.003 0.000 0.914 67 S CB 0.205 63.403 63.200 -0.004 0.000 0.776 67 S HN 0.209 nan 8.310 nan 0.000 0.523 68 K N 1.456 121.856 120.400 -0.000 0.000 2.374 68 K HA 0.240 5.269 4.320 1.181 0.000 0.196 68 K C 0.512 177.096 176.600 -0.027 0.000 1.023 68 K CA 0.208 56.493 56.287 -0.004 0.000 1.103 68 K CB 0.681 33.188 32.500 0.012 0.000 0.848 68 K HN 0.516 nan 8.250 nan 0.000 0.528 69 V N -0.971 118.914 119.914 -0.049 0.000 2.960 69 V HA 0.519 5.348 4.120 1.181 0.000 0.315 69 V C -2.946 173.073 176.094 -0.125 0.000 1.087 69 V CA -3.030 59.211 62.300 -0.098 0.000 0.982 69 V CB 1.637 33.385 31.823 -0.124 0.000 1.039 69 V HN -0.173 nan 8.190 nan 0.000 0.437 70 P HA 0.205 nan 4.420 nan 0.000 0.267 70 P C 1.005 178.161 177.300 -0.239 0.000 1.200 70 P CA 0.218 63.196 63.100 -0.204 0.000 0.772 70 P CB 0.407 31.885 31.700 -0.371 0.000 0.855 71 T N 1.555 116.073 114.554 -0.061 0.000 2.699 71 T HA -0.201 4.858 4.350 1.181 0.000 0.268 71 T C 1.368 176.063 174.700 -0.008 0.000 1.036 71 T CA 2.019 64.113 62.100 -0.009 0.000 1.147 71 T CB -0.944 67.963 68.868 0.066 0.000 0.862 71 T HN 0.583 nan 8.240 nan 0.000 0.446 72 F N 2.003 121.951 119.950 -0.003 0.000 2.216 72 F HA -0.018 5.217 4.527 1.180 0.000 0.300 72 F C 2.299 178.095 175.800 -0.007 0.000 1.085 72 F CA 0.722 58.719 58.000 -0.005 0.000 1.326 72 F CB -1.167 37.830 39.000 -0.005 0.000 1.027 72 F HN 0.105 nan 8.300 nan 0.000 0.497 73 V N -0.097 119.386 119.914 -0.718 0.000 2.599 73 V HA 0.010 4.839 4.120 1.181 0.000 0.245 73 V C 2.589 178.552 176.094 -0.219 0.000 1.046 73 V CA 1.383 63.423 62.300 -0.434 0.000 1.065 73 V CB -0.892 30.618 31.823 -0.521 0.000 0.703 73 V HN 0.473 nan 8.190 nan 0.000 0.464 74 R N -0.083 120.295 120.500 -0.204 0.000 2.127 74 R HA -0.163 4.886 4.340 1.181 0.000 0.238 74 R C 1.943 178.206 176.300 -0.061 0.000 1.134 74 R CA 2.180 58.217 56.100 -0.105 0.000 0.975 74 R CB -0.367 29.886 30.300 -0.079 0.000 0.865 74 R HN 0.658 nan 8.270 nan 0.000 0.447 75 M N 0.626 120.198 119.600 -0.046 0.000 2.629 75 M HA -0.083 5.106 4.480 1.181 0.000 0.239 75 M C 1.423 177.706 176.300 -0.028 0.000 1.347 75 M CA 1.190 56.481 55.300 -0.016 0.000 1.074 75 M CB -0.608 32.002 32.600 0.016 0.000 0.901 75 M HN 0.095 nan 8.290 nan 0.000 0.542 76 L N 0.151 121.367 121.223 -0.011 0.000 2.759 76 L HA -0.314 4.735 4.340 1.181 0.000 0.206 76 L C 1.005 177.844 176.870 -0.051 0.000 1.130 76 L CA 2.128 56.957 54.840 -0.019 0.000 0.835 76 L CB -2.765 39.290 42.059 -0.006 0.000 0.948 76 L HN 0.712 nan 8.230 nan 0.000 0.440 77 A N 0.339 123.117 122.820 -0.070 0.000 2.531 77 A HA 0.389 5.418 4.320 1.181 0.000 0.236 77 A C -1.749 175.758 177.584 -0.128 0.000 1.062 77 A CA -0.641 51.333 52.037 -0.105 0.000 0.760 77 A CB -0.714 18.233 19.000 -0.087 0.000 0.995 77 A HN 0.290 nan 8.150 nan 0.000 0.501 78 P HA 0.119 nan 4.420 nan 0.000 0.272 78 P C -0.127 177.083 177.300 -0.149 0.000 1.223 78 P CA -0.342 62.591 63.100 -0.278 0.000 0.784 78 P CB 0.325 31.565 31.700 -0.766 0.000 0.923 79 E N 0.784 120.976 120.200 -0.013 0.000 2.652 79 E HA 0.100 5.159 4.350 1.181 0.000 0.255 79 E C 1.201 177.879 176.600 0.130 0.000 0.952 79 E CA 1.219 57.657 56.400 0.063 0.000 0.947 79 E CB -0.592 29.160 29.700 0.087 0.000 0.912 79 E HN 0.777 nan 8.360 nan 0.000 0.489 80 G N 2.943 111.815 108.800 0.119 0.000 2.225 80 G HA2 -0.402 4.266 3.960 1.181 0.000 0.254 80 G HA3 -0.402 4.266 3.960 1.181 0.000 0.254 80 G C 0.979 175.985 174.900 0.178 0.000 0.988 80 G CA 0.521 45.721 45.100 0.167 0.000 0.625 80 G HN 0.766 nan 8.290 nan 0.000 0.527 81 A N -0.119 122.769 122.820 0.114 0.000 2.067 81 A HA 0.414 5.443 4.320 1.181 0.000 0.219 81 A C 2.072 179.701 177.584 0.074 0.000 1.158 81 A CA 1.647 53.734 52.037 0.083 0.000 0.661 81 A CB -0.225 18.708 19.000 -0.111 0.000 0.801 81 A HN 0.880 nan 8.150 nan 0.000 0.452 82 L N -0.569 120.696 121.223 0.070 0.000 2.653 82 L HA 0.161 5.210 4.340 1.181 0.000 0.231 82 L C -0.264 176.672 176.870 0.111 0.000 1.153 82 L CA -0.104 54.779 54.840 0.073 0.000 0.933 82 L CB -0.328 41.761 42.059 0.049 0.000 1.175 82 L HN 0.313 nan 8.230 nan 0.000 0.473 83 N N 0.916 119.698 118.700 0.136 0.000 2.558 83 N HA 0.435 5.884 4.740 1.181 0.000 0.242 83 N C -0.773 174.853 175.510 0.192 0.000 0.979 83 N CA -0.319 52.803 53.050 0.120 0.000 0.931 83 N CB 1.601 40.185 38.487 0.161 0.000 1.122 83 N HN 0.083 nan 8.380 nan 0.000 0.508 84 I N 2.418 123.085 120.570 0.161 0.000 2.321 84 I HA 0.173 5.051 4.170 1.181 0.000 0.291 84 I C 0.212 176.500 176.117 0.285 0.000 0.998 84 I CA -0.577 60.870 61.300 0.245 0.000 1.227 84 I CB 0.689 38.790 38.000 0.169 0.000 1.368 84 I HN 0.391 nan 8.210 nan 0.000 0.466 85 H N 5.965 125.136 119.070 0.167 0.000 2.502 85 H HA 0.323 5.588 4.556 1.182 0.000 0.327 85 H C -0.591 174.843 175.328 0.177 0.000 1.099 85 H CA -0.459 55.699 56.048 0.183 0.000 1.323 85 H CB 1.860 31.745 29.762 0.205 0.000 1.450 85 H HN 0.545 nan 8.280 nan 0.000 0.502 86 E N 3.522 123.882 120.200 0.267 0.000 2.241 86 E HA 0.229 5.288 4.350 1.181 0.000 0.263 86 E C -1.320 175.294 176.600 0.024 0.000 0.882 86 E CA -0.817 55.688 56.400 0.175 0.000 0.769 86 E CB 1.136 30.999 29.700 0.271 0.000 1.185 86 E HN 0.540 nan 8.360 nan 0.000 0.415 87 K N 2.133 122.495 120.400 -0.063 0.000 2.182 87 K HA 0.701 5.730 4.320 1.181 0.000 0.262 87 K C -1.076 175.382 176.600 -0.237 0.000 0.957 87 K CA -0.699 55.387 56.287 -0.336 0.000 0.842 87 K CB 2.036 34.331 32.500 -0.341 0.000 1.099 87 K HN 0.454 nan 8.250 nan 0.000 0.438 88 A N 3.250 125.778 122.820 -0.487 0.000 2.398 88 A HA 0.531 5.559 4.320 1.181 0.000 0.301 88 A C -1.703 175.770 177.584 -0.185 0.000 1.041 88 A CA -0.739 51.223 52.037 -0.126 0.000 0.711 88 A CB 0.971 19.932 19.000 -0.065 0.000 1.240 88 A HN 0.722 nan 8.150 nan 0.000 0.420 89 W N 2.900 124.238 121.300 0.063 0.000 2.318 89 W HA 0.273 5.641 4.660 1.180 0.000 0.315 89 W C -0.180 176.460 176.519 0.203 0.000 1.033 89 W CA -0.810 56.608 57.345 0.122 0.000 1.275 89 W CB 1.687 31.172 29.460 0.042 0.000 1.250 89 W HN 0.807 nan 8.180 nan 0.000 0.421 90 N N 2.733 121.683 118.700 0.417 0.000 2.527 90 N HA 0.376 5.824 4.740 1.181 0.000 0.236 90 N C -0.425 175.299 175.510 0.356 0.000 0.999 90 N CA -0.051 53.190 53.050 0.318 0.000 0.935 90 N CB 1.208 39.819 38.487 0.207 0.000 1.132 90 N HN 0.375 nan 8.380 nan 0.000 0.511 91 A N 4.143 127.165 122.820 0.337 0.000 2.705 91 A HA 0.126 5.155 4.320 1.181 0.000 0.294 91 A C -0.450 177.258 177.584 0.207 0.000 1.039 91 A CA -0.601 51.595 52.037 0.265 0.000 1.005 91 A CB -0.619 18.565 19.000 0.307 0.000 1.192 91 A HN 0.683 nan 8.150 nan 0.000 0.513 92 Y N 2.043 122.414 120.300 0.120 0.000 2.895 92 Y HA 0.096 5.354 4.550 1.181 0.000 0.334 92 Y C -0.957 175.022 175.900 0.131 0.000 1.261 92 Y CA -0.124 58.031 58.100 0.093 0.000 1.560 92 Y CB 0.788 39.272 38.460 0.041 0.000 1.253 92 Y HN 0.372 nan 8.280 nan 0.000 0.582 93 P HA -0.041 nan 4.420 nan 0.000 0.253 93 P C -1.152 175.980 177.300 -0.280 0.000 1.281 93 P CA 0.640 63.213 63.100 -0.878 0.000 0.792 93 P CB -0.306 31.179 31.700 -0.359 0.000 1.193 94 Y N 0.595 120.658 120.300 -0.396 0.000 2.360 94 Y HA 0.467 5.726 4.550 1.181 0.000 0.337 94 Y C -0.636 175.155 175.900 -0.181 0.000 1.039 94 Y CA -0.560 57.165 58.100 -0.626 0.000 1.109 94 Y CB 1.076 38.826 38.460 -1.182 0.000 1.201 94 Y HN -0.074 nan 8.280 nan 0.000 0.458 95 C N 6.132 124.983 119.300 -0.748 0.000 2.797 95 C HA 0.686 5.855 4.460 1.181 0.000 0.306 95 C C -0.882 173.815 174.990 -0.487 0.000 1.207 95 C CA -1.122 57.715 59.018 -0.302 0.000 1.507 95 C CB 1.806 29.570 27.740 0.040 0.000 2.028 95 C HN 0.941 nan 8.230 nan 0.000 0.475 96 R N 1.201 121.658 120.500 -0.071 0.000 2.621 96 R HA 0.754 5.802 4.340 1.181 0.000 0.284 96 R C -1.046 175.409 176.300 0.257 0.000 0.998 96 R CA 0.097 56.207 56.100 0.017 0.000 0.895 96 R CB 1.935 32.225 30.300 -0.016 0.000 1.195 96 R HN 0.972 nan 8.270 nan 0.000 0.450 97 T N -0.266 114.393 114.554 0.175 0.000 2.893 97 T HA 0.578 5.636 4.350 1.181 0.000 0.293 97 T C -0.896 173.920 174.700 0.193 0.000 1.027 97 T CA -0.714 61.516 62.100 0.216 0.000 0.988 97 T CB 1.947 70.884 68.868 0.116 0.000 1.043 97 T HN 0.200 nan 8.240 nan 0.000 0.461 98 V N 3.847 123.900 119.914 0.232 0.000 2.482 98 V HA 0.450 5.279 4.120 1.181 0.000 0.295 98 V C -0.759 175.388 176.094 0.088 0.000 1.026 98 V CA -0.885 61.505 62.300 0.150 0.000 0.856 98 V CB 1.448 33.413 31.823 0.237 0.000 1.001 98 V HN 0.842 nan 8.190 nan 0.000 0.424 99 I N 4.991 125.572 120.570 0.018 0.000 2.377 99 I HA 0.675 5.553 4.170 1.181 0.000 0.293 99 I C 0.466 176.560 176.117 -0.038 0.000 0.987 99 I CA 0.065 61.389 61.300 0.039 0.000 1.185 99 I CB 1.791 39.826 38.000 0.058 0.000 1.341 99 I HN 0.802 nan 8.210 nan 0.000 0.455 100 T N 2.734 117.357 114.554 0.115 0.000 2.778 100 T HA 0.496 5.555 4.350 1.181 0.000 0.293 100 T C -0.725 174.175 174.700 0.334 0.000 1.144 100 T CA -0.936 61.252 62.100 0.147 0.000 1.010 100 T CB 2.872 71.757 68.868 0.029 0.000 1.325 100 T HN 0.548 nan 8.240 nan 0.000 0.515 101 N N -0.485 118.423 118.700 0.347 0.000 2.260 101 N HA 0.211 5.660 4.740 1.181 0.000 0.293 101 N C 0.433 176.046 175.510 0.172 0.000 1.058 101 N CA -0.412 52.811 53.050 0.288 0.000 0.824 101 N CB 2.534 41.195 38.487 0.290 0.000 1.551 101 N HN 0.802 nan 8.380 nan 0.000 0.475 102 E N 1.488 121.789 120.200 0.168 0.000 2.110 102 E HA -0.223 4.836 4.350 1.181 0.000 0.193 102 E C 0.830 177.507 176.600 0.129 0.000 0.988 102 E CA 1.302 57.770 56.400 0.112 0.000 0.804 102 E CB -0.034 29.763 29.700 0.163 0.000 0.745 102 E HN 0.618 nan 8.360 nan 0.000 0.458 103 Y N 0.889 121.223 120.300 0.058 0.000 2.200 103 Y HA -0.144 5.112 4.550 1.178 0.000 0.290 103 Y C 2.036 177.951 175.900 0.025 0.000 1.137 103 Y CA 1.260 59.384 58.100 0.040 0.000 1.163 103 Y CB 0.064 38.550 38.460 0.043 0.000 0.988 103 Y HN -0.060 nan 8.280 nan 0.000 0.518 104 M N 0.545 120.097 119.600 -0.080 0.000 2.492 104 M HA -0.082 5.107 4.480 1.181 0.000 0.262 104 M C 1.019 177.238 176.300 -0.135 0.000 1.090 104 M CA 0.914 56.108 55.300 -0.176 0.000 1.110 104 M CB -0.718 31.885 32.600 0.004 0.000 1.407 104 M HN 0.219 nan 8.290 nan 0.000 0.470 105 K N 0.192 120.549 120.400 -0.072 0.000 1.779 105 K HA -0.246 4.783 4.320 1.181 0.000 0.128 105 K C 0.848 177.419 176.600 -0.047 0.000 1.288 105 K CA 1.733 57.980 56.287 -0.068 0.000 0.398 105 K CB -1.346 31.092 32.500 -0.103 0.000 0.609 105 K HN 0.189 nan 8.250 nan 0.000 0.874 106 E N 1.497 121.659 120.200 -0.064 0.000 2.489 106 E HA 0.005 5.064 4.350 1.181 0.000 0.193 106 E C 0.850 177.420 176.600 -0.050 0.000 1.057 106 E CA 0.499 56.869 56.400 -0.050 0.000 0.866 106 E CB -0.107 29.564 29.700 -0.048 0.000 0.916 106 E HN 0.286 nan 8.360 nan 0.000 0.500 107 D N -0.467 119.891 120.400 -0.069 0.000 2.349 107 D HA 0.007 5.356 4.640 1.181 0.000 0.215 107 D C -0.257 176.019 176.300 -0.039 0.000 1.016 107 D CA 0.234 54.181 54.000 -0.088 0.000 0.870 107 D CB 0.143 40.834 40.800 -0.182 0.000 0.917 107 D HN 0.058 nan 8.370 nan 0.000 0.524 108 F N 0.921 120.783 119.950 -0.147 0.000 2.556 108 F HA 0.567 5.802 4.527 1.180 0.000 0.314 108 F C -1.706 174.104 175.800 0.016 0.000 1.106 108 F CA -1.219 56.734 58.000 -0.078 0.000 0.911 108 F CB 1.415 40.367 39.000 -0.081 0.000 1.190 108 F HN -0.254 nan 8.300 nan 0.000 0.448 109 L N 6.897 127.659 121.223 -0.769 0.000 2.545 109 L HA 0.658 5.707 4.340 1.181 0.000 0.258 109 L C -2.026 174.460 176.870 -0.639 0.000 0.942 109 L CA -0.353 54.046 54.840 -0.735 0.000 0.855 109 L CB 2.074 43.969 42.059 -0.273 0.000 1.374 109 L HN 0.646 nan 8.230 nan 0.000 0.411 110 I N 4.303 124.558 120.570 -0.526 0.000 2.439 110 I HA 0.439 5.318 4.170 1.181 0.000 0.283 110 I C -0.838 175.209 176.117 -0.117 0.000 1.023 110 I CA -0.508 60.652 61.300 -0.233 0.000 1.100 110 I CB 1.796 39.712 38.000 -0.140 0.000 1.238 110 I HN 0.485 nan 8.210 nan 0.000 0.445 111 K N 7.679 128.041 120.400 -0.064 0.000 2.292 111 K HA 0.721 5.750 4.320 1.181 0.000 0.257 111 K C -1.431 175.172 176.600 0.005 0.000 0.940 111 K CA -0.487 55.788 56.287 -0.021 0.000 0.811 111 K CB 1.604 34.085 32.500 -0.032 0.000 1.120 111 K HN 0.567 nan 8.250 nan 0.000 0.428 112 I N 3.663 124.243 120.570 0.018 0.000 2.439 112 I HA 0.253 5.132 4.170 1.181 0.000 0.285 112 I C -0.841 175.244 176.117 -0.054 0.000 1.021 112 I CA -0.630 60.684 61.300 0.024 0.000 1.091 112 I CB 2.023 40.073 38.000 0.084 0.000 1.242 112 I HN 0.590 nan 8.210 nan 0.000 0.439 113 E N 4.651 124.778 120.200 -0.121 0.000 2.176 113 E HA 0.548 5.607 4.350 1.181 0.000 0.267 113 E C -1.134 175.355 176.600 -0.186 0.000 0.893 113 E CA -0.623 55.639 56.400 -0.230 0.000 0.761 113 E CB 2.429 32.029 29.700 -0.167 0.000 1.133 113 E HN 0.420 nan 8.360 nan 0.000 0.409 114 T N 2.091 116.454 114.554 -0.320 0.000 2.881 114 T HA 0.342 5.401 4.350 1.181 0.000 0.290 114 T C -1.241 173.244 174.700 -0.359 0.000 1.000 114 T CA -0.703 61.281 62.100 -0.193 0.000 0.978 114 T CB 0.698 69.388 68.868 -0.297 0.000 0.997 114 T HN 0.327 nan 8.240 nan 0.000 0.443 115 W N 2.174 123.389 121.300 -0.141 0.000 2.429 115 W HA 0.445 5.814 4.660 1.181 0.000 0.314 115 W C -0.119 176.251 176.519 -0.248 0.000 1.062 115 W CA -0.624 56.627 57.345 -0.156 0.000 1.211 115 W CB 0.857 30.165 29.460 -0.254 0.000 1.305 115 W HN 0.684 nan 8.180 nan 0.000 0.476 116 H N 3.203 122.390 119.070 0.194 0.000 2.597 116 H HA 0.371 5.636 4.556 1.181 0.000 0.303 116 H C -0.146 175.258 175.328 0.127 0.000 1.057 116 H CA -0.585 55.501 56.048 0.063 0.000 1.261 116 H CB 0.712 30.407 29.762 -0.111 0.000 1.397 116 H HN -0.052 nan 8.280 nan 0.000 0.461 117 K N 3.715 124.261 120.400 0.243 0.000 2.375 117 K HA 0.291 5.319 4.320 1.181 0.000 0.249 117 K C -2.738 173.949 176.600 0.145 0.000 0.942 117 K CA -2.273 54.120 56.287 0.176 0.000 0.806 117 K CB 2.265 34.869 32.500 0.173 0.000 1.227 117 K HN 0.352 nan 8.250 nan 0.000 0.430 118 P HA 0.090 nan 4.420 nan 0.000 0.220 118 P C -1.151 176.170 177.300 0.035 0.000 1.806 118 P CA 0.014 63.103 63.100 -0.019 0.000 0.976 118 P CB -0.240 31.418 31.700 -0.070 0.000 1.952 119 D N -0.584 119.938 120.400 0.203 0.000 2.752 119 D HA 0.157 5.506 4.640 1.181 0.000 0.313 119 D C -0.289 176.220 176.300 0.350 0.000 1.225 119 D CA -0.848 53.357 54.000 0.342 0.000 0.976 119 D CB 0.392 41.327 40.800 0.225 0.000 1.443 119 D HN -0.123 nan 8.370 nan 0.000 0.515 120 L N 0.343 121.695 121.223 0.213 0.000 3.036 120 L HA 0.441 5.490 4.340 1.181 0.000 0.237 120 L C 1.058 177.975 176.870 0.077 0.000 1.319 120 L CA 0.196 55.077 54.840 0.068 0.000 1.112 120 L CB -0.430 41.568 42.059 -0.100 0.000 1.480 120 L HN 0.935 nan 8.230 nan 0.000 0.506 121 G N 0.419 109.286 108.800 0.112 0.000 2.179 121 G HA2 -0.359 4.310 3.960 1.181 0.000 0.257 121 G HA3 -0.359 4.310 3.960 1.181 0.000 0.257 121 G C 0.861 175.950 174.900 0.315 0.000 1.010 121 G CA 0.795 45.955 45.100 0.101 0.000 0.736 121 G HN 0.507 nan 8.290 nan 0.000 0.513 122 T N -2.528 112.184 114.554 0.264 0.000 3.129 122 T HA 0.299 5.358 4.350 1.181 0.000 0.251 122 T C 0.899 175.702 174.700 0.173 0.000 1.117 122 T CA 0.716 62.930 62.100 0.190 0.000 1.034 122 T CB 0.226 69.153 68.868 0.097 0.000 0.968 122 T HN 0.564 nan 8.240 nan 0.000 0.526 123 Q N 1.826 121.755 119.800 0.215 0.000 2.288 123 Q HA 0.272 5.321 4.340 1.181 0.000 0.258 123 Q C -0.514 175.488 176.000 0.003 0.000 0.957 123 Q CA -0.255 55.541 55.803 -0.012 0.000 0.919 123 Q CB 0.837 29.398 28.738 -0.295 0.000 1.185 123 Q HN 0.334 nan 8.270 nan 0.000 0.408 124 E N 2.283 122.445 120.200 -0.064 0.000 2.216 124 E HA 0.073 5.132 4.350 1.181 0.000 0.279 124 E C -0.159 176.157 176.600 -0.474 0.000 0.997 124 E CA -0.531 55.824 56.400 -0.075 0.000 0.817 124 E CB 0.848 30.584 29.700 0.059 0.000 1.096 124 E HN 0.510 nan 8.360 nan 0.000 0.393 125 N N 1.723 119.805 118.700 -1.031 0.000 2.738 125 N HA -0.181 5.267 4.740 1.181 0.000 0.249 125 N C 0.444 175.544 175.510 -0.683 0.000 1.047 125 N CA 0.568 52.811 53.050 -1.344 0.000 0.707 125 N CB -1.154 36.522 38.487 -1.351 0.000 0.937 125 N HN 0.335 nan 8.380 nan 0.000 0.545 126 V N 0.456 120.022 119.914 -0.579 0.000 2.626 126 V HA -0.145 4.684 4.120 1.181 0.000 0.252 126 V C 1.811 177.599 176.094 -0.510 0.000 1.067 126 V CA 1.774 63.688 62.300 -0.643 0.000 1.081 126 V CB -0.381 30.863 31.823 -0.966 0.000 0.686 126 V HN 0.589 nan 8.190 nan 0.000 0.468 127 H N 0.714 119.695 119.070 -0.148 0.000 2.547 127 H HA 0.127 5.392 4.556 1.182 0.000 0.266 127 H C 0.680 175.998 175.328 -0.018 0.000 0.988 127 H CA 0.435 56.536 56.048 0.090 0.000 1.147 127 H CB 0.169 30.033 29.762 0.170 0.000 1.365 127 H HN 0.389 nan 8.280 nan 0.000 0.589 128 K N 0.309 120.642 120.400 -0.112 0.000 3.096 128 K HA -0.174 4.854 4.320 1.181 0.000 0.266 128 K C -0.112 176.455 176.600 -0.055 0.000 1.043 128 K CA 0.245 56.453 56.287 -0.131 0.000 0.758 128 K CB -2.230 30.208 32.500 -0.103 0.000 1.260 128 K HN 0.363 nan 8.250 nan 0.000 0.481 129 L N 0.660 121.863 121.223 -0.032 0.000 2.461 129 L HA 0.114 5.163 4.340 1.181 0.000 0.272 129 L C 1.246 178.133 176.870 0.028 0.000 1.197 129 L CA -0.305 54.571 54.840 0.058 0.000 0.836 129 L CB 0.244 42.425 42.059 0.202 0.000 1.105 129 L HN 0.092 nan 8.230 nan 0.000 0.477 130 E N 2.921 123.143 120.200 0.038 0.000 2.437 130 E HA -0.001 5.057 4.350 1.181 0.000 0.263 130 E C -1.651 174.980 176.600 0.051 0.000 1.030 130 E CA -0.991 55.422 56.400 0.022 0.000 0.934 130 E CB 0.704 30.413 29.700 0.016 0.000 0.943 130 E HN 0.251 nan 8.360 nan 0.000 0.444 131 P HA -0.189 nan 4.420 nan 0.000 0.216 131 P C 0.682 178.007 177.300 0.041 0.000 1.150 131 P CA 1.216 64.357 63.100 0.069 0.000 0.843 131 P CB 0.300 32.020 31.700 0.033 0.000 0.787 132 E N -0.458 119.728 120.200 -0.024 0.000 2.107 132 E HA -0.084 4.975 4.350 1.181 0.000 0.191 132 E C 1.984 178.398 176.600 -0.311 0.000 0.982 132 E CA 1.284 57.605 56.400 -0.131 0.000 0.809 132 E CB -1.004 28.652 29.700 -0.074 0.000 0.756 132 E HN 0.069 nan 8.360 nan 0.000 0.459 133 A N 0.660 123.401 122.820 -0.132 0.000 1.929 133 A HA -0.145 4.884 4.320 1.181 0.000 0.216 133 A C 2.170 179.725 177.584 -0.049 0.000 1.176 133 A CA 1.162 53.140 52.037 -0.100 0.000 0.628 133 A CB -1.267 17.758 19.000 0.041 0.000 0.816 133 A HN 0.664 nan 8.150 nan 0.000 0.444 134 W N 1.787 123.008 121.300 -0.131 0.000 2.392 134 W HA -0.210 5.160 4.660 1.183 0.000 0.279 134 W C 1.902 178.362 176.519 -0.099 0.000 1.225 134 W CA 1.861 59.158 57.345 -0.080 0.000 1.233 134 W CB 0.051 29.481 29.460 -0.051 0.000 1.122 134 W HN 0.497 nan 8.180 nan 0.000 0.561 135 K N -0.302 119.937 120.400 -0.268 0.000 2.365 135 K HA -0.194 4.835 4.320 1.181 0.000 0.199 135 K C 1.032 177.493 176.600 -0.231 0.000 1.045 135 K CA 1.416 57.516 56.287 -0.311 0.000 0.962 135 K CB -0.635 31.748 32.500 -0.195 0.000 0.759 135 K HN 0.104 nan 8.250 nan 0.000 0.469 136 H N 0.337 119.300 119.070 -0.178 0.000 2.539 136 H HA 0.183 5.449 4.556 1.184 0.000 0.269 136 H C -0.315 174.875 175.328 -0.230 0.000 0.980 136 H CA -0.181 55.771 56.048 -0.160 0.000 1.152 136 H CB 0.124 29.838 29.762 -0.080 0.000 1.407 136 H HN -0.067 nan 8.280 nan 0.000 0.564 137 V N 1.907 121.639 119.914 -0.303 0.000 2.383 137 V HA 0.068 4.897 4.120 1.181 0.000 0.275 137 V C 0.634 176.454 176.094 -0.457 0.000 1.036 137 V CA -0.829 61.239 62.300 -0.387 0.000 0.889 137 V CB 1.970 33.479 31.823 -0.524 0.000 0.985 137 V HN 0.277 nan 8.190 nan 0.000 0.459 138 E N 3.949 123.954 120.200 -0.324 0.000 2.289 138 E HA 0.556 5.615 4.350 1.181 0.000 0.278 138 E C -0.186 176.229 176.600 -0.309 0.000 1.032 138 E CA -0.538 55.688 56.400 -0.289 0.000 0.854 138 E CB 1.194 30.755 29.700 -0.232 0.000 1.046 138 E HN 0.823 nan 8.360 nan 0.000 0.409 139 A N 5.784 128.458 122.820 -0.243 0.000 2.290 139 A HA 0.534 5.563 4.320 1.181 0.000 0.310 139 A C -0.528 176.952 177.584 -0.174 0.000 1.202 139 A CA -0.570 51.348 52.037 -0.199 0.000 0.837 139 A CB 0.404 19.360 19.000 -0.073 0.000 1.139 139 A HN 0.687 nan 8.150 nan 0.000 0.509 140 I N 2.254 122.669 120.570 -0.258 0.000 2.499 140 I HA 0.259 5.138 4.170 1.181 0.000 0.288 140 I C -1.384 174.670 176.117 -0.105 0.000 1.048 140 I CA -0.431 60.803 61.300 -0.110 0.000 1.062 140 I CB 1.771 39.705 38.000 -0.109 0.000 1.238 140 I HN 0.635 nan 8.210 nan 0.000 0.426 141 Y N 6.160 126.496 120.300 0.060 0.000 2.313 141 Y HA 0.481 5.740 4.550 1.181 0.000 0.332 141 Y C 0.245 176.212 175.900 0.112 0.000 1.071 141 Y CA -0.300 57.838 58.100 0.063 0.000 1.169 141 Y CB 1.195 39.667 38.460 0.021 0.000 1.192 141 Y HN 0.339 nan 8.280 nan 0.000 0.487 142 I N 3.613 124.331 120.570 0.246 0.000 2.359 142 I HA 0.173 5.052 4.170 1.181 0.000 0.294 142 I C -0.666 175.590 176.117 0.231 0.000 0.987 142 I CA -0.552 60.886 61.300 0.230 0.000 1.225 142 I CB 1.270 39.403 38.000 0.222 0.000 1.366 142 I HN 0.536 nan 8.210 nan 0.000 0.466 143 D N 6.800 127.337 120.400 0.229 0.000 2.414 143 D HA 0.244 5.593 4.640 1.181 0.000 0.232 143 D C 0.804 177.246 176.300 0.238 0.000 1.070 143 D CA -0.559 53.612 54.000 0.286 0.000 0.839 143 D CB 1.242 42.195 40.800 0.256 0.000 1.079 143 D HN 0.535 nan 8.370 nan 0.000 0.521 144 I N 1.112 121.811 120.570 0.215 0.000 3.001 144 I HA 0.079 4.958 4.170 1.181 0.000 0.268 144 I C 1.345 177.446 176.117 -0.028 0.000 1.267 144 I CA 0.599 61.943 61.300 0.073 0.000 1.472 144 I CB 0.099 38.108 38.000 0.016 0.000 1.089 144 I HN 0.243 nan 8.210 nan 0.000 0.468 145 A N 0.166 122.967 122.820 -0.032 0.000 2.267 145 A HA 0.060 5.088 4.320 1.181 0.000 0.213 145 A C 0.722 178.341 177.584 0.059 0.000 1.192 145 A CA 0.051 52.033 52.037 -0.091 0.000 0.851 145 A CB -0.238 18.570 19.000 -0.320 0.000 0.881 145 A HN 0.431 nan 8.150 nan 0.000 0.494 146 D N -0.103 120.368 120.400 0.117 0.000 2.365 146 D HA 0.275 5.623 4.640 1.181 0.000 0.237 146 D C 1.084 177.442 176.300 0.097 0.000 1.190 146 D CA -0.271 53.797 54.000 0.113 0.000 0.867 146 D CB 0.878 41.755 40.800 0.129 0.000 1.050 146 D HN 0.046 nan 8.370 nan 0.000 0.491 147 R N 1.624 122.173 120.500 0.081 0.000 2.159 147 R HA -0.134 4.915 4.340 1.181 0.000 0.237 147 R C 2.072 178.403 176.300 0.052 0.000 1.131 147 R CA 1.576 57.718 56.100 0.072 0.000 0.982 147 R CB -0.183 30.125 30.300 0.013 0.000 0.868 147 R HN 0.449 nan 8.270 nan 0.000 0.453 148 S N -0.556 115.172 115.700 0.048 0.000 2.515 148 S HA -0.105 5.074 4.470 1.181 0.000 0.231 148 S C 1.335 175.969 174.600 0.056 0.000 0.987 148 S CA 0.646 58.870 58.200 0.040 0.000 0.936 148 S CB -0.050 63.172 63.200 0.036 0.000 0.766 148 S HN 0.433 nan 8.310 nan 0.000 0.528 149 Q N 0.406 120.251 119.800 0.076 0.000 2.360 149 Q HA 0.284 5.333 4.340 1.181 0.000 0.202 149 Q C -0.511 175.539 176.000 0.083 0.000 0.915 149 Q CA -0.008 55.846 55.803 0.085 0.000 0.943 149 Q CB 0.662 29.465 28.738 0.107 0.000 1.064 149 Q HN 0.420 nan 8.270 nan 0.000 0.511 150 V N 1.716 121.683 119.914 0.087 0.000 2.483 150 V HA 0.184 5.012 4.120 1.181 0.000 0.295 150 V C 0.016 176.158 176.094 0.081 0.000 1.035 150 V CA -0.753 61.606 62.300 0.099 0.000 0.896 150 V CB 1.782 33.703 31.823 0.163 0.000 0.986 150 V HN 0.205 nan 8.190 nan 0.000 0.447 151 L N 3.695 124.960 121.223 0.071 0.000 2.380 151 L HA 0.197 5.245 4.340 1.181 0.000 0.273 151 L C 1.807 178.723 176.870 0.077 0.000 1.138 151 L CA 0.574 55.448 54.840 0.056 0.000 0.832 151 L CB 1.402 43.486 42.059 0.041 0.000 1.124 151 L HN 0.985 nan 8.230 nan 0.000 0.454 152 S N 3.306 119.040 115.700 0.056 0.000 2.387 152 S HA -0.248 4.931 4.470 1.181 0.000 0.230 152 S C 1.445 176.099 174.600 0.091 0.000 1.035 152 S CA 1.463 59.700 58.200 0.062 0.000 1.014 152 S CB -0.392 62.822 63.200 0.024 0.000 0.836 152 S HN 0.772 nan 8.310 nan 0.000 0.466 153 K N 1.015 121.455 120.400 0.066 0.000 2.362 153 K HA -0.017 5.011 4.320 1.181 0.000 0.200 153 K C 0.770 177.411 176.600 0.068 0.000 1.046 153 K CA 1.441 57.765 56.287 0.061 0.000 0.952 153 K CB -0.189 32.336 32.500 0.042 0.000 0.753 153 K HN 0.189 nan 8.250 nan 0.000 0.466 154 D N -0.008 120.440 120.400 0.079 0.000 2.346 154 D HA -0.040 5.309 4.640 1.181 0.000 0.206 154 D C -0.266 176.077 176.300 0.073 0.000 1.001 154 D CA 0.156 54.193 54.000 0.062 0.000 0.871 154 D CB -0.101 40.729 40.800 0.049 0.000 0.943 154 D HN 0.203 nan 8.370 nan 0.000 0.518 155 Y N 2.161 122.467 120.300 0.010 0.000 2.620 155 Y HA 0.066 5.325 4.550 1.181 0.000 0.330 155 Y C -0.050 175.857 175.900 0.011 0.000 1.186 155 Y CA 0.314 58.419 58.100 0.010 0.000 1.467 155 Y CB 0.298 38.766 38.460 0.013 0.000 1.262 155 Y HN -0.354 nan 8.280 nan 0.000 0.550 156 K N 5.167 125.047 120.400 -0.867 0.000 2.565 156 K HA 0.489 5.518 4.320 1.181 0.000 0.249 156 K C 0.243 176.334 176.600 -0.848 0.000 0.958 156 K CA -0.228 55.706 56.287 -0.589 0.000 0.806 156 K CB 1.840 34.184 32.500 -0.261 0.000 1.194 156 K HN 0.708 nan 8.250 nan 0.000 0.434 157 A N 2.655 125.199 122.820 -0.460 0.000 1.948 157 A HA -0.220 4.809 4.320 1.181 0.000 0.220 157 A C 1.729 179.238 177.584 -0.125 0.000 1.177 157 A CA 1.869 53.807 52.037 -0.164 0.000 0.636 157 A CB -0.359 18.689 19.000 0.081 0.000 0.815 157 A HN 0.865 nan 8.150 nan 0.000 0.449 158 E N 0.275 120.409 120.200 -0.111 0.000 2.478 158 E HA -0.115 4.944 4.350 1.181 0.000 0.198 158 E C 0.323 176.848 176.600 -0.125 0.000 1.046 158 E CA 1.035 57.401 56.400 -0.056 0.000 0.870 158 E CB -0.242 29.456 29.700 -0.004 0.000 0.818 158 E HN 0.772 nan 8.360 nan 0.000 0.527 159 E N 0.975 121.046 120.200 -0.215 0.000 2.685 159 E HA 0.088 5.147 4.350 1.181 0.000 0.208 159 E C -0.762 175.699 176.600 -0.233 0.000 0.996 159 E CA -0.209 56.024 56.400 -0.279 0.000 1.054 159 E CB 0.414 29.934 29.700 -0.300 0.000 1.075 159 E HN 0.022 nan 8.360 nan 0.000 0.460 160 D N 1.078 121.389 120.400 -0.149 0.000 2.427 160 D HA 0.143 5.492 4.640 1.181 0.000 0.226 160 D C -1.903 174.450 176.300 0.089 0.000 1.076 160 D CA -2.562 51.422 54.000 -0.025 0.000 0.849 160 D CB 1.633 42.461 40.800 0.048 0.000 1.052 160 D HN -0.152 nan 8.370 nan 0.000 0.515 161 P HA -0.083 nan 4.420 nan 0.000 0.219 161 P C 0.874 178.243 177.300 0.115 0.000 1.146 161 P CA 0.875 64.094 63.100 0.198 0.000 0.808 161 P CB 0.260 31.919 31.700 -0.069 0.000 0.779 162 A N -0.652 122.203 122.820 0.058 0.000 2.168 162 A HA -0.104 4.925 4.320 1.181 0.000 0.215 162 A C 1.794 179.433 177.584 0.092 0.000 1.152 162 A CA 1.273 53.339 52.037 0.048 0.000 0.716 162 A CB -0.669 18.365 19.000 0.056 0.000 0.794 162 A HN 0.208 nan 8.150 nan 0.000 0.465 163 K N -2.276 118.208 120.400 0.140 0.000 2.402 163 K HA 0.235 5.264 4.320 1.181 0.000 0.203 163 K C -0.502 176.199 176.600 0.168 0.000 1.077 163 K CA -0.338 56.030 56.287 0.135 0.000 1.051 163 K CB 0.577 33.160 32.500 0.137 0.000 0.907 163 K HN 0.376 nan 8.250 nan 0.000 0.554 164 F N 2.725 122.709 119.950 0.057 0.000 2.420 164 F HA 0.350 5.586 4.527 1.182 0.000 0.342 164 F C -0.544 175.275 175.800 0.033 0.000 1.113 164 F CA -0.743 57.270 58.000 0.021 0.000 1.059 164 F CB 0.998 39.984 39.000 -0.023 0.000 1.128 164 F HN -0.350 nan 8.300 nan 0.000 0.475 165 K N 4.635 124.491 120.400 -0.906 0.000 2.426 165 K HA 0.339 5.368 4.320 1.181 0.000 0.254 165 K C -0.888 174.958 176.600 -1.256 0.000 0.936 165 K CA -0.671 55.134 56.287 -0.802 0.000 0.801 165 K CB 1.622 33.913 32.500 -0.350 0.000 1.139 165 K HN 0.697 nan 8.250 nan 0.000 0.424 166 S N 3.093 118.188 115.700 -1.009 0.000 2.516 166 S HA 0.049 5.228 4.470 1.181 0.000 0.282 166 S C 1.256 175.659 174.600 -0.329 0.000 1.286 166 S CA -0.633 57.194 58.200 -0.621 0.000 1.066 166 S CB 0.755 63.768 63.200 -0.311 0.000 0.884 166 S HN 0.464 nan 8.310 nan 0.000 0.491 167 V N 6.467 126.244 119.914 -0.228 0.000 2.358 167 V HA -0.118 4.711 4.120 1.181 0.000 0.246 167 V C 2.346 178.372 176.094 -0.113 0.000 1.047 167 V CA 1.808 64.023 62.300 -0.142 0.000 1.035 167 V CB -0.559 31.209 31.823 -0.092 0.000 0.658 167 V HN 0.836 nan 8.190 nan 0.000 0.452 168 K N 0.114 120.445 120.400 -0.115 0.000 2.228 168 K HA -0.062 4.966 4.320 1.181 0.000 0.202 168 K C 1.984 178.530 176.600 -0.089 0.000 1.051 168 K CA 1.684 57.911 56.287 -0.100 0.000 0.960 168 K CB -0.095 32.335 32.500 -0.117 0.000 0.743 168 K HN 0.700 nan 8.250 nan 0.000 0.458 169 T N -4.881 109.612 114.554 -0.101 0.000 2.959 169 T HA 0.227 5.286 4.350 1.181 0.000 0.254 169 T C 1.437 176.108 174.700 -0.048 0.000 1.003 169 T CA 0.402 62.464 62.100 -0.064 0.000 0.950 169 T CB 0.902 69.739 68.868 -0.053 0.000 1.090 169 T HN 0.235 nan 8.240 nan 0.000 0.503 170 G N 2.312 111.062 108.800 -0.084 0.000 2.179 170 G HA2 -0.275 4.393 3.960 1.181 0.000 0.260 170 G HA3 -0.275 4.393 3.960 1.181 0.000 0.260 170 G C 0.217 175.092 174.900 -0.041 0.000 0.977 170 G CA 0.004 45.061 45.100 -0.071 0.000 0.641 170 G HN 0.722 nan 8.290 nan 0.000 0.533 171 R N 0.559 121.055 120.500 -0.007 0.000 2.643 171 R HA 0.467 5.515 4.340 1.181 0.000 0.270 171 R C 1.102 177.489 176.300 0.145 0.000 1.061 171 R CA 0.738 56.910 56.100 0.120 0.000 1.107 171 R CB 0.374 30.826 30.300 0.254 0.000 0.999 171 R HN 1.585 nan 8.270 nan 0.000 0.460 172 G N 2.643 111.579 108.800 0.227 0.000 2.795 172 G HA2 -0.183 4.486 3.960 1.181 0.000 0.664 172 G HA3 -0.183 4.486 3.960 1.181 0.000 0.664 172 G C -2.641 172.281 174.900 0.037 0.000 1.381 172 G CA -1.047 44.175 45.100 0.202 0.000 0.853 172 G HN 0.485 nan 8.290 nan 0.000 0.545 173 P HA 0.432 nan 4.420 nan 0.000 0.274 173 P C 0.035 177.347 177.300 0.019 0.000 1.246 173 P CA -0.401 62.742 63.100 0.071 0.000 0.795 173 P CB 0.647 32.376 31.700 0.048 0.000 1.006 174 L N 1.410 122.584 121.223 -0.081 0.000 2.268 174 L HA 0.397 5.446 4.340 1.181 0.000 0.289 174 L C 1.379 178.187 176.870 -0.102 0.000 1.064 174 L CA -0.374 54.310 54.840 -0.260 0.000 0.824 174 L CB 0.428 41.967 42.059 -0.868 0.000 1.202 174 L HN 0.463 nan 8.230 nan 0.000 0.433 175 G N 3.098 111.932 108.800 0.055 0.000 2.588 175 G HA2 0.312 4.981 3.960 1.181 0.000 0.281 175 G HA3 0.312 4.981 3.960 1.181 0.000 0.281 175 G C -1.826 173.201 174.900 0.211 0.000 1.236 175 G CA -1.015 44.149 45.100 0.106 0.000 0.969 175 G HN 0.418 nan 8.290 nan 0.000 0.504 176 P HA -0.074 nan 4.420 nan 0.000 0.218 176 P C 0.987 178.379 177.300 0.154 0.000 1.148 176 P CA 1.029 64.226 63.100 0.161 0.000 0.822 176 P CB 0.218 31.970 31.700 0.087 0.000 0.784 177 N N -0.952 117.820 118.700 0.119 0.000 2.320 177 N HA 0.013 5.462 4.740 1.181 0.000 0.237 177 N C 1.080 176.609 175.510 0.031 0.000 1.129 177 N CA -0.320 52.751 53.050 0.035 0.000 0.854 177 N CB -0.467 38.025 38.487 0.007 0.000 1.083 177 N HN 0.260 nan 8.380 nan 0.000 0.504 178 W N 0.494 121.776 121.300 -0.031 0.000 2.338 178 W HA -0.116 5.252 4.660 1.181 0.000 0.304 178 W C 0.745 177.234 176.519 -0.050 0.000 1.212 178 W CA 0.711 58.034 57.345 -0.037 0.000 1.264 178 W CB -0.643 28.791 29.460 -0.044 0.000 1.142 178 W HN 0.029 nan 8.180 nan 0.000 0.512 179 K N 0.682 120.413 120.400 -1.115 0.000 2.057 179 K HA -0.193 4.836 4.320 1.181 0.000 0.207 179 K C 2.119 178.415 176.600 -0.506 0.000 1.049 179 K CA 2.087 57.730 56.287 -1.074 0.000 0.931 179 K CB -0.305 31.524 32.500 -1.117 0.000 0.714 179 K HN 0.059 nan 8.250 nan 0.000 0.440 180 Q N 0.755 120.344 119.800 -0.351 0.000 2.291 180 Q HA -0.144 4.905 4.340 1.181 0.000 0.205 180 Q C 1.355 177.259 176.000 -0.161 0.000 0.970 180 Q CA 1.337 57.007 55.803 -0.222 0.000 0.876 180 Q CB 0.068 28.711 28.738 -0.158 0.000 0.935 180 Q HN 0.484 nan 8.270 nan 0.000 0.455 181 E N -0.875 119.251 120.200 -0.123 0.000 2.481 181 E HA -0.007 5.052 4.350 1.181 0.000 0.198 181 E C 1.252 177.817 176.600 -0.059 0.000 1.027 181 E CA -0.121 56.240 56.400 -0.063 0.000 0.900 181 E CB -0.035 29.661 29.700 -0.006 0.000 0.993 181 E HN 0.165 nan 8.360 nan 0.000 0.482 182 L N 1.509 122.661 121.223 -0.119 0.000 1.989 182 L HA -0.173 4.876 4.340 1.181 0.000 0.211 182 L C 2.317 179.103 176.870 -0.140 0.000 1.071 182 L CA 1.390 56.175 54.840 -0.091 0.000 0.749 182 L CB -0.592 41.352 42.059 -0.192 0.000 0.890 182 L HN 0.021 nan 8.230 nan 0.000 0.431 183 V N -0.089 119.644 119.914 -0.303 0.000 2.282 183 V HA -0.349 4.480 4.120 1.181 0.000 0.249 183 V C 1.786 177.858 176.094 -0.036 0.000 1.057 183 V CA 2.451 64.577 62.300 -0.289 0.000 1.032 183 V CB -0.780 30.858 31.823 -0.308 0.000 0.645 183 V HN 0.590 nan 8.190 nan 0.000 0.447 184 N N -0.940 117.742 118.700 -0.029 0.000 2.280 184 N HA 0.059 5.507 4.740 1.181 0.000 0.192 184 N C 0.665 176.195 175.510 0.034 0.000 1.109 184 N CA -0.232 52.826 53.050 0.013 0.000 0.855 184 N CB 0.224 38.709 38.487 -0.002 0.000 0.974 184 N HN 0.495 nan 8.380 nan 0.000 0.482 185 Q N 2.206 122.031 119.800 0.042 0.000 2.311 185 Q HA 0.057 5.105 4.340 1.181 0.000 0.272 185 Q C -0.643 175.403 176.000 0.077 0.000 1.012 185 Q CA -0.034 55.806 55.803 0.060 0.000 0.891 185 Q CB 0.565 29.349 28.738 0.078 0.000 1.201 185 Q HN 0.010 nan 8.270 nan 0.000 0.391 186 K N 3.953 124.390 120.400 0.063 0.000 2.484 186 K HA -0.063 4.966 4.320 1.181 0.000 0.280 186 K C -0.561 176.083 176.600 0.073 0.000 1.013 186 K CA 0.487 56.812 56.287 0.062 0.000 1.029 186 K CB 0.362 32.889 32.500 0.045 0.000 0.902 186 K HN 0.797 nan 8.250 nan 0.000 0.481 187 D N -0.141 120.305 120.400 0.077 0.000 3.079 187 D HA -0.187 5.161 4.640 1.181 0.000 0.214 187 D C -0.638 175.727 176.300 0.109 0.000 1.145 187 D CA 0.886 54.934 54.000 0.081 0.000 0.958 187 D CB -1.560 39.276 40.800 0.060 0.000 1.117 187 D HN 0.447 nan 8.370 nan 0.000 0.416 188 C N 2.059 121.444 119.300 0.141 0.000 2.281 188 C HA 0.544 5.713 4.460 1.181 0.000 0.323 188 C C -1.916 173.221 174.990 0.245 0.000 1.270 188 C CA -1.467 57.663 59.018 0.188 0.000 1.559 188 C CB 0.534 28.395 27.740 0.202 0.000 2.239 188 C HN 0.128 nan 8.230 nan 0.000 0.488 189 P HA 0.423 nan 4.420 nan 0.000 0.276 189 P C -1.679 175.805 177.300 0.307 0.000 1.261 189 P CA 0.098 63.309 63.100 0.186 0.000 0.800 189 P CB 1.016 32.797 31.700 0.136 0.000 1.066 190 Y N -1.124 119.271 120.300 0.157 0.000 2.597 190 Y HA 0.780 6.039 4.550 1.181 0.000 0.340 190 Y C -0.639 175.353 175.900 0.153 0.000 1.097 190 Y CA -1.420 56.777 58.100 0.162 0.000 1.037 190 Y CB 1.407 39.936 38.460 0.115 0.000 1.305 190 Y HN 0.493 nan 8.280 nan 0.000 0.463 191 M N 1.317 121.094 119.600 0.295 0.000 2.949 191 M HA 0.729 5.918 4.480 1.181 0.000 0.270 191 M C -2.145 174.249 176.300 0.157 0.000 1.221 191 M CA -0.996 54.419 55.300 0.192 0.000 0.818 191 M CB 1.907 34.607 32.600 0.166 0.000 1.635 191 M HN 1.012 nan 8.290 nan 0.000 0.492 192 C N 1.831 121.176 119.300 0.074 0.000 2.535 192 C HA 0.957 6.125 4.460 1.181 0.000 0.319 192 C C -0.579 174.306 174.990 -0.175 0.000 1.171 192 C CA 0.092 59.046 59.018 -0.108 0.000 1.394 192 C CB 0.775 28.351 27.740 -0.273 0.000 1.990 192 C HN 1.279 nan 8.230 nan 0.000 0.466 193 A N 5.127 127.773 122.820 -0.291 0.000 2.269 193 A HA 0.590 5.619 4.320 1.181 0.000 0.302 193 A C -1.080 176.327 177.584 -0.295 0.000 1.266 193 A CA -0.166 51.656 52.037 -0.358 0.000 0.894 193 A CB -0.013 18.718 19.000 -0.449 0.000 1.147 193 A HN 0.897 nan 8.150 nan 0.000 0.537 194 Y N 2.652 122.861 120.300 -0.151 0.000 2.676 194 Y HA 0.221 5.480 4.550 1.181 0.000 0.338 194 Y C 0.514 176.464 175.900 0.083 0.000 1.057 194 Y CA -0.067 58.037 58.100 0.006 0.000 1.314 194 Y CB 0.784 39.299 38.460 0.091 0.000 1.164 194 Y HN 0.518 nan 8.280 nan 0.000 0.509 195 K N 4.250 124.712 120.400 0.102 0.000 2.266 195 K HA 0.258 5.287 4.320 1.181 0.000 0.274 195 K C -0.973 175.725 176.600 0.164 0.000 1.090 195 K CA -0.777 55.538 56.287 0.046 0.000 0.925 195 K CB 1.078 33.459 32.500 -0.198 0.000 1.225 195 K HN 0.403 nan 8.250 nan 0.000 0.458 196 L N 4.404 125.646 121.223 0.032 0.000 2.283 196 L HA 0.173 5.222 4.340 1.181 0.000 0.287 196 L C -0.886 176.017 176.870 0.055 0.000 1.073 196 L CA -0.263 54.562 54.840 -0.026 0.000 0.822 196 L CB 0.946 42.768 42.059 -0.396 0.000 1.186 196 L HN 0.261 nan 8.230 nan 0.000 0.436 197 V N 4.435 124.479 119.914 0.217 0.000 2.384 197 V HA 0.485 5.314 4.120 1.181 0.000 0.287 197 V C 0.147 176.373 176.094 0.221 0.000 1.020 197 V CA -0.483 61.960 62.300 0.240 0.000 0.850 197 V CB 1.656 33.715 31.823 0.393 0.000 0.987 197 V HN 0.797 nan 8.190 nan 0.000 0.436 198 T N 4.724 119.339 114.554 0.103 0.000 2.770 198 T HA 0.585 5.644 4.350 1.181 0.000 0.283 198 T C -0.423 174.305 174.700 0.045 0.000 0.988 198 T CA -0.328 61.834 62.100 0.103 0.000 0.957 198 T CB 1.431 70.325 68.868 0.044 0.000 0.930 198 T HN 0.343 nan 8.240 nan 0.000 0.443 199 V N 4.254 124.232 119.914 0.107 0.000 2.444 199 V HA 0.547 5.375 4.120 1.181 0.000 0.294 199 V C -0.100 176.074 176.094 0.133 0.000 1.022 199 V CA -0.870 61.469 62.300 0.065 0.000 0.850 199 V CB 1.798 33.643 31.823 0.036 0.000 0.992 199 V HN 0.729 nan 8.190 nan 0.000 0.426 200 K N 4.490 124.951 120.400 0.102 0.000 2.413 200 K HA 0.598 5.626 4.320 1.181 0.000 0.257 200 K C -1.908 174.877 176.600 0.307 0.000 0.946 200 K CA -0.536 55.843 56.287 0.154 0.000 0.823 200 K CB 1.400 33.937 32.500 0.060 0.000 1.109 200 K HN 0.528 nan 8.250 nan 0.000 0.427 201 F N 4.663 124.747 119.950 0.224 0.000 2.959 201 F HA 0.342 5.571 4.527 1.170 0.000 0.379 201 F C -0.812 175.147 175.800 0.265 0.000 1.215 201 F CA -0.653 57.533 58.000 0.311 0.000 1.190 201 F CB 0.911 40.105 39.000 0.323 0.000 1.574 201 F HN 0.350 nan 8.300 nan 0.000 0.575 202 K N 3.523 123.980 120.400 0.096 0.000 2.249 202 K HA 0.137 5.165 4.320 1.181 0.000 0.280 202 K C -0.565 176.154 176.600 0.199 0.000 1.033 202 K CA 0.117 56.490 56.287 0.144 0.000 0.946 202 K CB 1.467 33.989 32.500 0.037 0.000 1.005 202 K HN 0.875 nan 8.250 nan 0.000 0.469 203 W N 2.496 123.898 121.300 0.170 0.000 5.450 203 W HA 0.054 5.378 4.660 1.108 0.000 0.164 203 W C 0.853 177.576 176.519 0.340 0.000 1.291 203 W CA -0.040 57.436 57.345 0.218 0.000 1.920 203 W CB 0.412 30.078 29.460 0.345 0.000 0.571 203 W HN 0.802 nan 8.180 nan 0.000 1.104 204 W N -1.730 119.864 121.300 0.489 0.000 4.485 204 W HA 0.040 4.751 4.660 0.086 0.000 0.173 204 W C 0.617 177.297 176.519 0.267 0.000 3.472 204 W CA 0.550 58.087 57.345 0.321 0.000 1.139 204 W CB -0.731 28.957 29.460 0.381 0.000 2.114 204 W HN -0.153 nan 8.180 nan 0.000 0.352 205 G N 1.695 110.242 108.800 -0.421 0.000 3.434 205 G HA2 0.339 5.007 3.960 1.181 0.000 0.258 205 G HA3 0.339 5.007 3.960 1.181 0.000 0.258 205 G C 0.318 175.061 174.900 -0.260 0.000 1.128 205 G CA 0.332 44.980 45.100 -0.754 0.000 0.792 205 G HN 0.102 nan 8.290 nan 0.000 0.539 206 L N -0.952 120.261 121.223 -0.016 0.000 3.174 206 L HA 0.251 5.299 4.340 1.181 0.000 0.283 206 L C 2.225 179.150 176.870 0.091 0.000 1.187 206 L CA 0.056 54.885 54.840 -0.019 0.000 1.018 206 L CB 0.238 42.230 42.059 -0.113 0.000 1.433 206 L HN 0.232 nan 8.230 nan 0.000 0.593 207 Q N 1.470 121.396 119.800 0.210 0.000 2.062 207 Q HA -0.297 4.751 4.340 1.181 0.000 0.209 207 Q C 2.013 178.113 176.000 0.168 0.000 0.996 207 Q CA 2.567 58.529 55.803 0.264 0.000 0.859 207 Q CB -0.099 28.796 28.738 0.261 0.000 0.920 207 Q HN 0.490 nan 8.270 nan 0.000 0.415 208 N N 0.414 119.173 118.700 0.098 0.000 2.069 208 N HA -0.231 5.218 4.740 1.181 0.000 0.191 208 N C 1.744 177.289 175.510 0.058 0.000 1.031 208 N CA 1.823 54.914 53.050 0.068 0.000 0.852 208 N CB -0.174 38.330 38.487 0.029 0.000 1.018 208 N HN 0.293 nan 8.380 nan 0.000 0.423 209 K N 0.306 120.719 120.400 0.022 0.000 2.057 209 K HA -0.041 4.988 4.320 1.181 0.000 0.207 209 K C 2.005 178.618 176.600 0.022 0.000 1.049 209 K CA 0.966 57.254 56.287 0.002 0.000 0.931 209 K CB 0.086 32.550 32.500 -0.059 0.000 0.714 209 K HN -0.016 nan 8.250 nan 0.000 0.440 210 V N 1.588 121.494 119.914 -0.012 0.000 2.379 210 V HA -0.182 4.647 4.120 1.181 0.000 0.245 210 V C 1.902 178.051 176.094 0.091 0.000 1.044 210 V CA 1.814 64.075 62.300 -0.065 0.000 1.036 210 V CB -0.359 31.249 31.823 -0.358 0.000 0.664 210 V HN 0.376 nan 8.190 nan 0.000 0.453 211 E N 0.418 120.712 120.200 0.157 0.000 2.110 211 E HA -0.236 4.823 4.350 1.181 0.000 0.193 211 E C 2.007 178.745 176.600 0.231 0.000 0.988 211 E CA 1.643 58.177 56.400 0.223 0.000 0.804 211 E CB -0.248 29.597 29.700 0.240 0.000 0.745 211 E HN 0.667 nan 8.360 nan 0.000 0.458 212 N N 0.158 118.963 118.700 0.174 0.000 2.188 212 N HA -0.141 5.308 4.740 1.181 0.000 0.184 212 N C 1.530 177.134 175.510 0.156 0.000 1.018 212 N CA 0.808 53.950 53.050 0.154 0.000 0.858 212 N CB -0.188 38.354 38.487 0.091 0.000 0.989 212 N HN 0.103 nan 8.380 nan 0.000 0.426 213 F N 1.307 121.263 119.950 0.010 0.000 2.134 213 F HA -0.054 5.185 4.527 1.185 0.000 0.299 213 F C 1.730 177.513 175.800 -0.028 0.000 1.097 213 F CA 1.183 59.166 58.000 -0.028 0.000 1.264 213 F CB -0.204 38.744 39.000 -0.087 0.000 1.001 213 F HN -0.020 nan 8.300 nan 0.000 0.479 214 I N -0.417 120.100 120.570 -0.088 0.000 2.252 214 I HA -0.314 4.564 4.170 1.181 0.000 0.245 214 I C 2.529 178.489 176.117 -0.262 0.000 1.102 214 I CA 1.229 62.393 61.300 -0.226 0.000 1.385 214 I CB -0.776 37.221 38.000 -0.004 0.000 1.064 214 I HN 0.190 nan 8.210 nan 0.000 0.414 215 H N 1.467 120.479 119.070 -0.097 0.000 2.352 215 H HA -0.169 5.095 4.556 1.180 0.000 0.299 215 H C 2.246 177.485 175.328 -0.147 0.000 1.097 215 H CA 1.558 57.578 56.048 -0.046 0.000 1.311 215 H CB -0.042 29.773 29.762 0.087 0.000 1.377 215 H HN 0.323 nan 8.280 nan 0.000 0.504 216 K N 0.310 120.674 120.400 -0.060 0.000 2.063 216 K HA -0.146 4.882 4.320 1.181 0.000 0.208 216 K C 2.257 178.681 176.600 -0.294 0.000 1.048 216 K CA 1.031 57.235 56.287 -0.139 0.000 0.928 216 K CB 0.084 32.508 32.500 -0.125 0.000 0.713 216 K HN 0.287 nan 8.250 nan 0.000 0.442 217 Q N 0.649 120.167 119.800 -0.469 0.000 2.119 217 Q HA -0.136 4.913 4.340 1.181 0.000 0.201 217 Q C 1.895 177.614 176.000 -0.467 0.000 0.972 217 Q CA 1.155 56.674 55.803 -0.472 0.000 0.847 217 Q CB 0.030 28.417 28.738 -0.586 0.000 0.903 217 Q HN 0.364 nan 8.270 nan 0.000 0.433 218 E N 0.887 120.745 120.200 -0.570 0.000 2.072 218 E HA -0.139 4.919 4.350 1.181 0.000 0.191 218 E C 1.905 177.769 176.600 -1.226 0.000 0.985 218 E CA 0.650 56.477 56.400 -0.955 0.000 0.801 218 E CB -0.104 29.024 29.700 -0.953 0.000 0.750 218 E HN 0.302 nan 8.360 nan 0.000 0.452 219 K N 1.270 121.168 120.400 -0.837 0.000 2.032 219 K HA -0.201 4.827 4.320 1.181 0.000 0.209 219 K C 2.326 178.755 176.600 -0.285 0.000 1.048 219 K CA 1.449 57.385 56.287 -0.585 0.000 0.927 219 K CB -0.035 32.339 32.500 -0.210 0.000 0.712 219 K HN -0.079 nan 8.250 nan 0.000 0.441 220 R N 0.671 121.023 120.500 -0.247 0.000 2.080 220 R HA -0.178 4.871 4.340 1.181 0.000 0.236 220 R C 2.479 178.721 176.300 -0.098 0.000 1.137 220 R CA 1.671 57.694 56.100 -0.128 0.000 0.943 220 R CB -0.478 29.742 30.300 -0.134 0.000 0.846 220 R HN 0.271 nan 8.270 nan 0.000 0.431 221 L N 0.465 121.569 121.223 -0.200 0.000 2.012 221 L HA -0.167 4.882 4.340 1.181 0.000 0.210 221 L C 1.981 178.926 176.870 0.125 0.000 1.073 221 L CA 1.810 56.589 54.840 -0.101 0.000 0.748 221 L CB -0.590 41.331 42.059 -0.230 0.000 0.891 221 L HN 0.147 nan 8.230 nan 0.000 0.431 222 F N -0.237 119.721 119.950 0.012 0.000 2.216 222 F HA -0.137 5.099 4.527 1.183 0.000 0.300 222 F C 2.493 178.478 175.800 0.307 0.000 1.085 222 F CA 1.400 59.512 58.000 0.188 0.000 1.326 222 F CB -1.932 37.109 39.000 0.068 0.000 1.027 222 F HN 0.118 nan 8.300 nan 0.000 0.497 223 T N 0.102 114.846 114.554 0.317 0.000 2.701 223 T HA -0.139 4.920 4.350 1.181 0.000 0.263 223 T C 1.854 176.663 174.700 0.183 0.000 1.040 223 T CA 1.425 63.666 62.100 0.235 0.000 1.147 223 T CB -0.325 68.626 68.868 0.139 0.000 0.865 223 T HN 0.118 nan 8.240 nan 0.000 0.426 224 N N 0.988 119.762 118.700 0.122 0.000 2.104 224 N HA -0.056 5.393 4.740 1.181 0.000 0.190 224 N C 1.566 177.084 175.510 0.013 0.000 1.024 224 N CA 0.954 54.033 53.050 0.048 0.000 0.853 224 N CB -0.649 37.856 38.487 0.030 0.000 1.008 224 N HN 0.359 nan 8.380 nan 0.000 0.424 225 F N 1.838 121.759 119.950 -0.049 0.000 2.102 225 F HA -0.153 5.083 4.527 1.182 0.000 0.298 225 F C 2.386 178.040 175.800 -0.244 0.000 1.105 225 F CA 1.578 59.477 58.000 -0.168 0.000 1.239 225 F CB -0.246 38.657 39.000 -0.162 0.000 0.991 225 F HN 0.176 nan 8.300 nan 0.000 0.474 226 H N -0.167 118.974 119.070 0.118 0.000 2.462 226 H HA 0.036 5.301 4.556 1.181 0.000 0.292 226 H C 2.334 177.631 175.328 -0.053 0.000 1.049 226 H CA 1.111 57.191 56.048 0.053 0.000 1.334 226 H CB -0.182 29.727 29.762 0.245 0.000 1.404 226 H HN 0.327 nan 8.280 nan 0.000 0.544 227 R N 0.761 121.262 120.500 0.001 0.000 2.075 227 R HA -0.109 4.940 4.340 1.181 0.000 0.232 227 R C 2.386 178.521 176.300 -0.274 0.000 1.126 227 R CA 1.122 57.178 56.100 -0.073 0.000 0.963 227 R CB 0.003 30.262 30.300 -0.068 0.000 0.858 227 R HN 0.385 nan 8.270 nan 0.000 0.435 228 Q N 0.511 119.993 119.800 -0.529 0.000 2.046 228 Q HA -0.136 4.912 4.340 1.181 0.000 0.200 228 Q C 2.226 177.581 176.000 -1.075 0.000 0.975 228 Q CA 1.256 56.402 55.803 -1.096 0.000 0.836 228 Q CB -0.134 27.747 28.738 -1.427 0.000 0.896 228 Q HN 0.307 nan 8.270 nan 0.000 0.428 229 L N -0.071 120.728 121.223 -0.707 0.000 2.043 229 L HA -0.222 4.826 4.340 1.181 0.000 0.212 229 L C 2.204 179.173 176.870 0.165 0.000 1.075 229 L CA 1.366 56.042 54.840 -0.274 0.000 0.752 229 L CB -0.241 41.605 42.059 -0.354 0.000 0.891 229 L HN 0.216 nan 8.230 nan 0.000 0.432 230 F N 0.091 120.010 119.950 -0.051 0.000 2.113 230 F HA -0.230 5.006 4.527 1.181 0.000 0.297 230 F C 2.369 178.038 175.800 -0.219 0.000 1.103 230 F CA 1.695 59.700 58.000 0.008 0.000 1.248 230 F CB -0.725 38.265 39.000 -0.016 0.000 0.999 230 F HN 0.129 nan 8.300 nan 0.000 0.475 231 C N -0.579 118.373 119.300 -0.580 0.000 2.449 231 C HA -0.134 5.034 4.460 1.181 0.000 0.283 231 C C 1.771 176.177 174.990 -0.974 0.000 1.453 231 C CA 0.097 58.372 59.018 -1.239 0.000 1.779 231 C CB -1.845 25.409 27.740 -0.811 0.000 1.779 231 C HN 0.615 nan 8.230 nan 0.000 0.546 232 W N -0.016 121.000 121.300 -0.472 0.000 3.330 232 W HA 0.308 5.677 4.660 1.181 0.000 0.348 232 W C 1.666 177.937 176.519 -0.414 0.000 1.205 232 W CA -0.860 56.337 57.345 -0.248 0.000 1.841 232 W CB -1.184 28.343 29.460 0.111 0.000 1.084 232 W HN 0.211 nan 8.180 nan 0.000 0.665 233 L N 1.425 122.393 121.223 -0.424 0.000 2.021 233 L HA -0.257 4.792 4.340 1.181 0.000 0.215 233 L C 1.740 178.143 176.870 -0.778 0.000 1.074 233 L CA 2.179 56.496 54.840 -0.872 0.000 0.760 233 L CB -0.620 41.105 42.059 -0.557 0.000 0.889 233 L HN -0.174 nan 8.230 nan 0.000 0.433 234 D N -0.757 119.446 120.400 -0.329 0.000 2.264 234 D HA -0.153 5.196 4.640 1.181 0.000 0.208 234 D C 2.085 178.217 176.300 -0.279 0.000 0.966 234 D CA 0.927 54.781 54.000 -0.243 0.000 0.864 234 D CB 0.010 40.768 40.800 -0.069 0.000 0.933 234 D HN 0.470 nan 8.370 nan 0.000 0.499 235 K N 0.065 120.279 120.400 -0.311 0.000 2.167 235 K HA -0.031 4.998 4.320 1.181 0.000 0.203 235 K C 1.863 178.192 176.600 -0.452 0.000 1.052 235 K CA 0.708 56.813 56.287 -0.304 0.000 0.956 235 K CB 0.117 32.481 32.500 -0.227 0.000 0.735 235 K HN 0.389 nan 8.250 nan 0.000 0.451 236 W N -1.628 119.364 121.300 -0.513 0.000 2.741 236 W HA 0.217 5.586 4.660 1.182 0.000 0.317 236 W C 1.055 177.432 176.519 -0.238 0.000 1.029 236 W CA -0.221 56.803 57.345 -0.536 0.000 1.511 236 W CB -0.543 28.476 29.460 -0.736 0.000 1.025 236 W HN -0.238 nan 8.180 nan 0.000 0.554 237 V N 2.952 122.555 119.914 -0.519 0.000 2.469 237 V HA -0.258 4.571 4.120 1.181 0.000 0.251 237 V C 1.562 177.615 176.094 -0.068 0.000 1.064 237 V CA 2.713 64.793 62.300 -0.366 0.000 1.066 237 V CB -0.323 31.218 31.823 -0.470 0.000 0.667 237 V HN -0.045 nan 8.190 nan 0.000 0.461 238 D N -0.318 120.038 120.400 -0.074 0.000 2.349 238 D HA 0.135 5.483 4.640 1.181 0.000 0.215 238 D C 0.613 176.924 176.300 0.017 0.000 1.016 238 D CA 0.005 53.990 54.000 -0.024 0.000 0.870 238 D CB 0.046 40.819 40.800 -0.045 0.000 0.917 238 D HN 0.291 nan 8.370 nan 0.000 0.524 239 L N 1.520 122.771 121.223 0.047 0.000 2.417 239 L HA 0.180 5.229 4.340 1.181 0.000 0.268 239 L C 1.333 178.248 176.870 0.074 0.000 1.158 239 L CA 0.314 55.191 54.840 0.062 0.000 0.819 239 L CB 0.725 42.834 42.059 0.083 0.000 1.112 239 L HN -0.011 nan 8.230 nan 0.000 0.458 240 T N -1.065 113.520 114.554 0.052 0.000 2.937 240 T HA 0.361 5.420 4.350 1.181 0.000 0.283 240 T C 1.251 175.971 174.700 0.032 0.000 1.012 240 T CA -0.842 61.285 62.100 0.045 0.000 0.997 240 T CB 1.291 70.180 68.868 0.036 0.000 1.136 240 T HN 0.345 nan 8.240 nan 0.000 0.551 241 M N 0.644 120.256 119.600 0.019 0.000 2.213 241 M HA -0.046 5.143 4.480 1.181 0.000 0.263 241 M C 1.516 177.822 176.300 0.010 0.000 1.062 241 M CA 1.249 56.551 55.300 0.002 0.000 1.105 241 M CB -1.413 31.183 32.600 -0.006 0.000 1.385 241 M HN 0.678 nan 8.290 nan 0.000 0.417 242 D N 0.816 121.226 120.400 0.017 0.000 2.123 242 D HA -0.162 5.187 4.640 1.181 0.000 0.196 242 D C 1.545 177.856 176.300 0.018 0.000 0.992 242 D CA 1.174 55.184 54.000 0.017 0.000 0.833 242 D CB -0.170 40.641 40.800 0.018 0.000 0.954 242 D HN 0.324 nan 8.370 nan 0.000 0.455 243 D N 0.525 120.939 120.400 0.024 0.000 2.097 243 D HA -0.118 5.231 4.640 1.181 0.000 0.195 243 D C 2.284 178.603 176.300 0.031 0.000 0.989 243 D CA 0.361 54.378 54.000 0.029 0.000 0.827 243 D CB -0.145 40.678 40.800 0.040 0.000 0.966 243 D HN 0.198 nan 8.370 nan 0.000 0.456 244 I N 1.105 121.694 120.570 0.031 0.000 2.163 244 I HA -0.253 4.626 4.170 1.181 0.000 0.243 244 I C 2.459 178.581 176.117 0.009 0.000 1.085 244 I CA 1.166 62.481 61.300 0.024 0.000 1.347 244 I CB -0.773 37.231 38.000 0.006 0.000 1.044 244 I HN 0.018 nan 8.210 nan 0.000 0.408 245 R N 0.288 120.791 120.500 0.005 0.000 2.080 245 R HA -0.206 4.843 4.340 1.181 0.000 0.236 245 R C 2.444 178.746 176.300 0.002 0.000 1.137 245 R CA 1.762 57.863 56.100 0.001 0.000 0.943 245 R CB -0.506 29.797 30.300 0.004 0.000 0.846 245 R HN 0.354 nan 8.270 nan 0.000 0.431 246 R N 0.872 121.376 120.500 0.006 0.000 2.103 246 R HA -0.176 4.873 4.340 1.181 0.000 0.242 246 R C 2.095 178.397 176.300 0.002 0.000 1.142 246 R CA 1.966 58.069 56.100 0.005 0.000 0.960 246 R CB -0.222 30.083 30.300 0.009 0.000 0.858 246 R HN 0.217 nan 8.270 nan 0.000 0.439 247 M N 0.805 120.409 119.600 0.007 0.000 2.132 247 M HA -0.148 5.041 4.480 1.181 0.000 0.263 247 M C 2.151 178.445 176.300 -0.010 0.000 1.065 247 M CA 2.164 57.465 55.300 0.002 0.000 1.122 247 M CB -0.199 32.410 32.600 0.015 0.000 1.365 247 M HN 0.307 nan 8.290 nan 0.000 0.411 248 E N 0.223 120.416 120.200 -0.012 0.000 2.051 248 E HA -0.196 4.863 4.350 1.181 0.000 0.192 248 E C 1.622 178.210 176.600 -0.019 0.000 0.991 248 E CA 1.093 57.482 56.400 -0.020 0.000 0.799 248 E CB -0.537 29.150 29.700 -0.021 0.000 0.748 248 E HN 0.466 nan 8.360 nan 0.000 0.449 249 E N 1.384 121.575 120.200 -0.014 0.000 2.118 249 E HA -0.240 4.819 4.350 1.181 0.000 0.195 249 E C 1.988 178.578 176.600 -0.015 0.000 0.992 249 E CA 1.248 57.639 56.400 -0.015 0.000 0.804 249 E CB -0.321 29.373 29.700 -0.010 0.000 0.741 249 E HN 0.537 nan 8.360 nan 0.000 0.458 250 E N 0.719 120.911 120.200 -0.013 0.000 2.051 250 E HA -0.187 4.872 4.350 1.181 0.000 0.192 250 E C 2.137 178.726 176.600 -0.018 0.000 0.991 250 E CA 2.074 58.466 56.400 -0.013 0.000 0.799 250 E CB -0.023 29.671 29.700 -0.011 0.000 0.748 250 E HN 0.326 nan 8.360 nan 0.000 0.449 251 T N -0.803 113.738 114.554 -0.022 0.000 2.821 251 T HA -0.154 4.904 4.350 1.181 0.000 0.267 251 T C 1.941 176.626 174.700 -0.025 0.000 1.046 251 T CA 1.514 63.599 62.100 -0.026 0.000 1.139 251 T CB -0.224 68.625 68.868 -0.031 0.000 0.871 251 T HN 0.134 nan 8.240 nan 0.000 0.454 252 K N 0.589 120.973 120.400 -0.026 0.000 2.097 252 K HA -0.119 4.910 4.320 1.181 0.000 0.206 252 K C 2.628 179.214 176.600 -0.025 0.000 1.049 252 K CA 1.307 57.577 56.287 -0.028 0.000 0.933 252 K CB -0.195 32.288 32.500 -0.029 0.000 0.717 252 K HN 0.279 nan 8.250 nan 0.000 0.442 253 R N 1.274 121.762 120.500 -0.021 0.000 2.152 253 R HA -0.083 4.965 4.340 1.181 0.000 0.232 253 R C 0.886 177.175 176.300 -0.018 0.000 1.117 253 R CA 1.456 57.545 56.100 -0.018 0.000 0.981 253 R CB -0.096 30.195 30.300 -0.015 0.000 0.870 253 R HN 0.298 nan 8.270 nan 0.000 0.451 254 Q N 0.822 120.610 119.800 -0.019 0.000 2.336 254 Q HA 0.053 5.102 4.340 1.181 0.000 0.231 254 Q C 0.316 176.304 176.000 -0.020 0.000 0.900 254 Q CA 0.097 55.888 55.803 -0.019 0.000 0.966 254 Q CB -0.020 28.707 28.738 -0.020 0.000 1.219 254 Q HN 0.468 nan 8.270 nan 0.000 0.412 255 L N -2.158 119.052 121.223 -0.021 0.000 2.872 255 L HA 0.245 5.294 4.340 1.181 0.000 0.245 255 L C 0.901 177.758 176.870 -0.021 0.000 1.211 255 L CA -0.216 54.610 54.840 -0.023 0.000 1.013 255 L CB 0.105 42.148 42.059 -0.027 0.000 1.326 255 L HN 0.078 nan 8.230 nan 0.000 0.525 256 D N 0.310 120.699 120.400 -0.018 0.000 2.312 256 D HA -0.154 5.194 4.640 1.181 0.000 0.211 256 D C 0.337 176.627 176.300 -0.016 0.000 0.964 256 D CA 0.395 54.386 54.000 -0.016 0.000 0.877 256 D CB -0.033 40.758 40.800 -0.014 0.000 0.924 256 D HN 0.703 nan 8.370 nan 0.000 0.515 257 E N 0.000 120.190 120.200 -0.017 0.000 2.725 257 E HA 0.000 5.059 4.350 1.181 0.000 0.291 257 E CA 0.000 56.390 56.400 -0.016 0.000 0.976 257 E CB 0.000 29.689 29.700 -0.019 0.000 0.812 257 E HN 0.000 nan 8.360 nan 0.000 0.440