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 1xwd_1_C DATA FIRST_RESID 18 DATA SEQUENCE cHHRIcHcSN RVFLcQESKV TEIPSDLPRN AIELRFVLTK LRVIQKGAFS DATA SEQUENCE GFGDLEKIEI SQNDVLEVIE ADVFSNLPKL HEIRIEKANN LLYINPEAFQ DATA SEQUENCE NLPNLQYLLI SNTGIKHLPD VHKIHSLQKV LLDIQDNINI HTIERNSFVG DATA SEQUENCE LSFESVILWL NKNGIQEIHN CAFNGTQLDE LNLSDNNNLE ELPNDVFHGA DATA SEQUENCE SGPVILDISR TRIHSLPSYG LENLKKLRAR STYNLKKLPT LE 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 18 c HA 0.000 nan 4.570 nan 0.000 0.325 18 c C 0.000 174.199 174.090 0.182 0.000 1.270 18 c CA 0.000 56.388 56.329 0.098 0.000 1.963 18 c CB 0.000 42.565 42.510 0.092 0.000 2.134 19 H N 2.421 121.499 119.070 0.014 0.000 3.037 19 H HA 0.584 5.139 4.556 -0.001 0.000 0.355 19 H C -1.603 173.717 175.328 -0.012 0.000 1.263 19 H CA -0.372 55.665 56.048 -0.018 0.000 1.129 19 H CB 2.091 31.838 29.762 -0.025 0.000 1.861 19 H HN 0.878 nan 8.280 nan 0.000 0.546 20 H N 1.442 120.334 119.070 -0.296 0.000 2.977 20 H HA 0.255 4.812 4.556 0.001 0.000 0.350 20 H C 0.191 175.212 175.328 -0.511 0.000 1.238 20 H CA -0.506 55.367 56.048 -0.293 0.000 1.124 20 H CB 1.809 31.433 29.762 -0.230 0.000 1.866 20 H HN 0.769 nan 8.280 nan 0.000 0.550 21 R N 0.673 120.907 120.500 -0.444 0.000 2.088 21 R HA -0.093 4.247 4.340 0.000 0.000 0.232 21 R C 2.227 178.399 176.300 -0.213 0.000 1.136 21 R CA 2.658 58.574 56.100 -0.306 0.000 0.926 21 R CB -0.346 29.822 30.300 -0.221 0.000 0.837 21 R HN 0.668 nan 8.270 nan 0.000 0.429 22 I N -2.625 117.987 120.570 0.070 0.000 3.030 22 I HA 0.159 4.329 4.170 0.000 0.000 0.270 22 I C 0.074 176.127 176.117 -0.107 0.000 1.211 22 I CA 0.107 61.393 61.300 -0.024 0.000 1.479 22 I CB 0.270 38.293 38.000 0.038 0.000 1.105 22 I HN -0.005 nan 8.210 nan 0.000 0.447 23 c N 1.807 120.298 118.600 -0.182 0.000 2.634 23 c HA 0.530 5.100 4.570 0.000 0.000 0.313 23 c C -0.258 173.680 174.090 -0.253 0.000 1.198 23 c CA -0.518 55.694 56.329 -0.195 0.000 1.605 23 c CB 1.407 43.783 42.510 -0.223 0.000 2.196 23 c HN 0.352 nan 8.230 nan 0.000 0.486 24 H N 0.914 119.993 119.070 0.015 0.000 2.640 24 H HA 0.209 4.765 4.556 0.000 0.000 0.297 24 H C 0.263 175.568 175.328 -0.039 0.000 1.073 24 H CA -0.206 55.905 56.048 0.106 0.000 1.305 24 H CB 0.980 30.834 29.762 0.154 0.000 1.404 24 H HN 0.873 nan 8.280 nan 0.000 0.459 25 c N 3.823 122.391 118.600 -0.052 0.000 2.423 25 c HA 0.271 4.842 4.570 0.000 0.000 0.378 25 c C 1.386 175.556 174.090 0.133 0.000 1.068 25 c CA -0.421 55.780 56.329 -0.213 0.000 1.371 25 c CB -1.628 40.670 42.510 -0.354 0.000 1.856 25 c HN 0.765 nan 8.230 nan 0.000 0.523 26 S N 3.461 119.318 115.700 0.261 0.000 2.484 26 S HA 0.240 4.710 4.470 0.000 0.000 0.256 26 S C 0.760 175.502 174.600 0.237 0.000 1.223 26 S CA -0.208 58.114 58.200 0.204 0.000 1.002 26 S CB 0.124 63.413 63.200 0.148 0.000 1.043 26 S HN 0.876 nan 8.310 nan 0.000 0.517 27 N N 2.178 120.970 118.700 0.153 0.000 2.739 27 N HA 0.171 4.911 4.740 0.000 0.000 0.266 27 N C -0.116 175.454 175.510 0.100 0.000 1.168 27 N CA 0.027 53.151 53.050 0.124 0.000 1.055 27 N CB -0.090 38.440 38.487 0.072 0.000 1.393 27 N HN 0.439 nan 8.380 nan 0.000 0.514 28 R N -1.262 119.331 120.500 0.155 0.000 3.994 28 R HA -0.143 4.197 4.340 0.000 0.000 0.403 28 R C -0.737 175.389 176.300 -0.290 0.000 1.126 28 R CA 0.500 56.568 56.100 -0.053 0.000 1.143 28 R CB -1.788 28.487 30.300 -0.041 0.000 1.695 28 R HN 0.221 nan 8.270 nan 0.000 0.555 29 V N 2.868 122.740 119.914 -0.071 0.000 2.325 29 V HA 0.403 4.524 4.120 0.000 0.000 0.280 29 V C -0.374 175.842 176.094 0.202 0.000 1.016 29 V CA -0.497 61.762 62.300 -0.067 0.000 0.818 29 V CB 1.133 32.948 31.823 -0.014 0.000 1.019 29 V HN -0.002 nan 8.190 nan 0.000 0.434 30 F N 5.667 125.577 119.950 -0.067 0.000 2.404 30 F HA 0.673 5.201 4.527 0.001 0.000 0.339 30 F C -0.070 175.640 175.800 -0.151 0.000 1.105 30 F CA -1.826 56.125 58.000 -0.081 0.000 1.087 30 F CB 1.586 40.522 39.000 -0.107 0.000 1.143 30 F HN 0.298 nan 8.300 nan 0.000 0.491 31 L N 4.157 125.453 121.223 0.121 0.000 2.372 31 L HA 0.558 4.898 4.340 0.000 0.000 0.273 31 L C -1.355 175.565 176.870 0.083 0.000 0.989 31 L CA -0.414 54.442 54.840 0.028 0.000 0.841 31 L CB 1.156 43.230 42.059 0.024 0.000 1.225 31 L HN 0.618 nan 8.230 nan 0.000 0.414 32 c N 4.651 123.225 118.600 -0.045 0.000 2.203 32 c HA 0.620 5.190 4.570 0.000 0.000 0.325 32 c C 0.163 174.327 174.090 0.123 0.000 1.156 32 c CA -0.387 55.981 56.329 0.066 0.000 1.597 32 c CB -0.212 42.375 42.510 0.128 0.000 2.148 32 c HN 0.843 nan 8.230 nan 0.000 0.472 33 Q N 1.866 121.757 119.800 0.152 0.000 2.365 33 Q HA 0.292 4.632 4.340 0.000 0.000 0.269 33 Q C -0.376 175.700 176.000 0.127 0.000 1.061 33 Q CA -0.207 55.676 55.803 0.133 0.000 0.816 33 Q CB 0.854 29.662 28.738 0.118 0.000 1.325 33 Q HN 0.633 nan 8.270 nan 0.000 0.446 34 E N 0.695 120.957 120.200 0.103 0.000 2.273 34 E HA -0.184 4.166 4.350 0.000 0.000 0.177 34 E C -1.206 175.443 176.600 0.082 0.000 1.511 34 E CA 0.688 57.139 56.400 0.085 0.000 0.675 34 E CB -1.226 28.524 29.700 0.083 0.000 1.094 34 E HN 0.548 nan 8.360 nan 0.000 0.348 35 S N 0.125 115.875 115.700 0.084 0.000 2.632 35 S HA 0.318 4.789 4.470 0.000 0.000 0.267 35 S C 0.867 175.500 174.600 0.054 0.000 1.276 35 S CA -0.442 57.804 58.200 0.077 0.000 0.998 35 S CB 0.994 64.255 63.200 0.103 0.000 0.953 35 S HN 0.337 nan 8.310 nan 0.000 0.547 36 K N 2.274 122.701 120.400 0.046 0.000 2.965 36 K HA 0.341 4.662 4.320 0.000 0.000 0.216 36 K C -0.760 175.861 176.600 0.034 0.000 1.164 36 K CA -0.383 55.924 56.287 0.034 0.000 1.153 36 K CB -0.411 32.106 32.500 0.028 0.000 1.045 36 K HN 0.357 nan 8.250 nan 0.000 0.460 37 V N -1.955 117.982 119.914 0.039 0.000 2.876 37 V HA 0.583 4.703 4.120 0.000 0.000 0.312 37 V C 0.356 176.459 176.094 0.015 0.000 1.085 37 V CA -0.162 62.156 62.300 0.029 0.000 0.945 37 V CB 1.489 33.337 31.823 0.042 0.000 1.017 37 V HN 0.229 nan 8.190 nan 0.000 0.428 38 T N -0.936 113.616 114.554 -0.003 0.000 2.971 38 T HA 0.429 4.779 4.350 0.000 0.000 0.252 38 T C 0.275 174.948 174.700 -0.044 0.000 1.022 38 T CA 0.351 62.440 62.100 -0.019 0.000 0.980 38 T CB 0.210 69.067 68.868 -0.017 0.000 1.044 38 T HN 0.708 nan 8.240 nan 0.000 0.501 39 E N 0.159 120.331 120.200 -0.046 0.000 2.317 39 E HA 0.616 4.966 4.350 0.000 0.000 0.270 39 E C -1.093 175.463 176.600 -0.073 0.000 0.885 39 E CA -0.801 55.552 56.400 -0.079 0.000 0.760 39 E CB 2.108 31.767 29.700 -0.069 0.000 1.227 39 E HN 0.274 nan 8.360 nan 0.000 0.434 40 I N 4.312 124.800 120.570 -0.137 0.000 2.668 40 I HA 0.096 4.266 4.170 0.000 0.000 0.285 40 I C -1.916 174.197 176.117 -0.007 0.000 1.168 40 I CA -1.395 59.853 61.300 -0.086 0.000 1.424 40 I CB 0.295 38.141 38.000 -0.257 0.000 1.377 40 I HN 0.307 nan 8.210 nan 0.000 0.560 41 P HA -0.017 nan 4.420 nan 0.000 0.266 41 P C 0.373 177.709 177.300 0.061 0.000 1.193 41 P CA 0.000 63.119 63.100 0.031 0.000 0.770 41 P CB 0.574 32.258 31.700 -0.026 0.000 0.836 42 S N 0.317 116.043 115.700 0.043 0.000 2.425 42 S HA -0.091 4.379 4.470 0.000 0.000 0.225 42 S C 1.025 175.672 174.600 0.077 0.000 1.024 42 S CA 0.522 58.755 58.200 0.056 0.000 0.951 42 S CB -0.569 62.645 63.200 0.023 0.000 0.796 42 S HN 0.599 nan 8.310 nan 0.000 0.498 43 D N 1.942 122.379 120.400 0.061 0.000 2.663 43 D HA 0.096 4.736 4.640 0.000 0.000 0.243 43 D C -0.084 176.258 176.300 0.069 0.000 1.218 43 D CA -0.204 53.834 54.000 0.063 0.000 0.846 43 D CB -0.468 40.374 40.800 0.069 0.000 1.014 43 D HN 0.364 nan 8.370 nan 0.000 0.476 44 L N 0.686 122.002 121.223 0.155 0.000 2.305 44 L HA 0.284 4.624 4.340 0.000 0.000 0.281 44 L C -1.987 175.102 176.870 0.364 0.000 1.085 44 L CA -1.967 53.022 54.840 0.249 0.000 0.813 44 L CB 0.745 43.076 42.059 0.454 0.000 1.157 44 L HN -0.251 nan 8.230 nan 0.000 0.436 45 P HA -0.017 nan 4.420 nan 0.000 0.258 45 P C 0.157 177.734 177.300 0.461 0.000 1.172 45 P CA -0.107 63.224 63.100 0.386 0.000 0.762 45 P CB 0.377 32.369 31.700 0.487 0.000 0.764 46 R N 2.798 123.383 120.500 0.142 0.000 2.328 46 R HA -0.056 4.284 4.340 0.000 0.000 0.207 46 R C 0.769 177.122 176.300 0.088 0.000 1.056 46 R CA 0.765 56.796 56.100 -0.114 0.000 1.016 46 R CB -0.771 29.401 30.300 -0.213 0.000 0.872 46 R HN 0.588 nan 8.270 nan 0.000 0.471 47 N N -0.202 118.609 118.700 0.185 0.000 2.761 47 N HA 0.121 4.861 4.740 0.000 0.000 0.317 47 N C -0.934 174.625 175.510 0.083 0.000 1.546 47 N CA -0.206 52.927 53.050 0.138 0.000 1.015 47 N CB 0.580 39.126 38.487 0.097 0.000 1.343 47 N HN -0.134 nan 8.380 nan 0.000 0.504 48 A N 0.452 123.310 122.820 0.063 0.000 2.306 48 A HA 0.581 4.901 4.320 0.000 0.000 0.314 48 A C 1.039 178.501 177.584 -0.203 0.000 1.164 48 A CA -0.767 51.067 52.037 -0.339 0.000 0.822 48 A CB 0.535 19.049 19.000 -0.810 0.000 1.130 48 A HN 0.373 nan 8.150 nan 0.000 0.496 49 I N -0.104 120.321 120.570 -0.242 0.000 3.228 49 I HA 0.143 4.313 4.170 0.000 0.000 0.279 49 I C 0.778 176.792 176.117 -0.172 0.000 1.221 49 I CA 0.806 62.022 61.300 -0.140 0.000 1.458 49 I CB 0.254 38.201 38.000 -0.089 0.000 1.105 49 I HN 0.758 nan 8.210 nan 0.000 0.445 50 E N 1.302 121.340 120.200 -0.269 0.000 2.321 50 E HA 0.500 4.850 4.350 0.000 0.000 0.281 50 E C -1.513 174.904 176.600 -0.304 0.000 0.910 50 E CA -0.497 55.764 56.400 -0.232 0.000 0.770 50 E CB 1.692 31.305 29.700 -0.145 0.000 1.225 50 E HN 0.042 nan 8.360 nan 0.000 0.417 51 L N 4.144 125.201 121.223 -0.278 0.000 2.333 51 L HA 0.632 4.972 4.340 0.000 0.000 0.280 51 L C -0.222 176.461 176.870 -0.312 0.000 1.004 51 L CA -0.747 53.902 54.840 -0.319 0.000 0.820 51 L CB 1.670 43.553 42.059 -0.293 0.000 1.247 51 L HN 0.360 nan 8.230 nan 0.000 0.416 52 R N 3.206 123.480 120.500 -0.377 0.000 2.437 52 R HA 0.591 4.931 4.340 0.000 0.000 0.310 52 R C -1.507 174.550 176.300 -0.405 0.000 0.955 52 R CA -0.494 55.464 56.100 -0.236 0.000 0.851 52 R CB 1.648 31.890 30.300 -0.098 0.000 1.161 52 R HN 0.321 nan 8.270 nan 0.000 0.446 53 F N 2.307 122.306 119.950 0.081 0.000 2.403 53 F HA 0.419 4.946 4.527 -0.000 0.000 0.355 53 F C -0.080 175.765 175.800 0.074 0.000 1.119 53 F CA -0.938 57.116 58.000 0.090 0.000 1.007 53 F CB 1.531 40.596 39.000 0.108 0.000 1.194 53 F HN 0.051 nan 8.300 nan 0.000 0.443 54 V N 3.986 124.016 119.914 0.195 0.000 2.823 54 V HA 0.328 4.448 4.120 0.000 0.000 0.312 54 V C 0.575 176.742 176.094 0.122 0.000 1.072 54 V CA -1.290 61.090 62.300 0.133 0.000 0.937 54 V CB 2.155 34.029 31.823 0.085 0.000 1.013 54 V HN 0.759 nan 8.190 nan 0.000 0.430 55 L N 2.009 123.291 121.223 0.098 0.000 3.781 55 L HA -0.213 4.127 4.340 0.000 0.000 0.426 55 L C 0.653 177.576 176.870 0.087 0.000 1.197 55 L CA 0.448 55.337 54.840 0.081 0.000 0.907 55 L CB -1.107 40.994 42.059 0.069 0.000 1.812 55 L HN 0.904 nan 8.230 nan 0.000 0.956 56 T N -1.004 113.613 114.554 0.104 0.000 2.847 56 T HA 0.194 4.544 4.350 0.000 0.000 0.279 56 T C 0.990 175.731 174.700 0.068 0.000 0.984 56 T CA -0.380 61.782 62.100 0.104 0.000 0.988 56 T CB 1.848 70.805 68.868 0.148 0.000 1.040 56 T HN 0.065 nan 8.240 nan 0.000 0.528 57 K N 1.070 121.503 120.400 0.056 0.000 2.397 57 K HA 0.366 4.687 4.320 0.000 0.000 0.202 57 K C -0.018 176.593 176.600 0.018 0.000 1.022 57 K CA -0.098 56.210 56.287 0.034 0.000 1.141 57 K CB -0.509 32.009 32.500 0.030 0.000 0.857 57 K HN 0.449 nan 8.250 nan 0.000 0.514 58 L N 1.428 122.660 121.223 0.015 0.000 2.540 58 L HA -0.017 4.323 4.340 0.000 0.000 0.276 58 L C 1.434 178.291 176.870 -0.022 0.000 1.212 58 L CA 0.252 55.080 54.840 -0.021 0.000 0.893 58 L CB 0.550 42.576 42.059 -0.055 0.000 1.138 58 L HN 0.146 nan 8.230 nan 0.000 0.491 59 R N 2.371 122.852 120.500 -0.032 0.000 2.195 59 R HA 0.270 4.610 4.340 0.000 0.000 0.197 59 R C -0.361 175.918 176.300 -0.036 0.000 0.990 59 R CA 0.422 56.507 56.100 -0.025 0.000 1.048 59 R CB 0.629 30.915 30.300 -0.023 0.000 0.997 59 R HN 0.403 nan 8.270 nan 0.000 0.502 60 V N 1.507 121.384 119.914 -0.062 0.000 2.925 60 V HA 0.406 4.526 4.120 0.000 0.000 0.311 60 V C -0.584 175.427 176.094 -0.138 0.000 1.104 60 V CA -0.790 61.462 62.300 -0.080 0.000 0.954 60 V CB 2.880 34.658 31.823 -0.074 0.000 1.022 60 V HN 0.001 nan 8.190 nan 0.000 0.427 61 I N 4.619 125.087 120.570 -0.171 0.000 2.337 61 I HA 0.278 4.448 4.170 0.000 0.000 0.285 61 I C 0.652 176.596 176.117 -0.289 0.000 1.041 61 I CA -0.361 60.769 61.300 -0.283 0.000 1.199 61 I CB 1.209 39.023 38.000 -0.309 0.000 1.370 61 I HN 0.737 nan 8.210 nan 0.000 0.470 62 Q N 6.624 126.261 119.800 -0.273 0.000 2.614 62 Q HA 0.003 4.343 4.340 0.000 0.000 0.244 62 Q C -0.121 175.725 176.000 -0.257 0.000 1.097 62 Q CA -0.228 55.442 55.803 -0.221 0.000 0.986 62 Q CB 0.832 29.461 28.738 -0.181 0.000 1.308 62 Q HN 0.538 nan 8.270 nan 0.000 0.546 63 K N -0.330 119.960 120.400 -0.185 0.000 2.401 63 K HA 0.197 4.517 4.320 0.000 0.000 0.278 63 K C 0.465 176.964 176.600 -0.169 0.000 1.018 63 K CA 0.753 56.937 56.287 -0.170 0.000 0.981 63 K CB -0.228 32.207 32.500 -0.109 0.000 0.933 63 K HN 0.888 nan 8.250 nan 0.000 0.477 64 G N 2.788 111.487 108.800 -0.169 0.000 2.249 64 G HA2 -0.340 3.620 3.960 0.000 0.000 0.273 64 G HA3 -0.340 3.620 3.960 0.000 0.000 0.273 64 G C 0.768 175.571 174.900 -0.162 0.000 1.036 64 G CA 0.574 45.602 45.100 -0.119 0.000 0.824 64 G HN 0.871 nan 8.290 nan 0.000 0.504 65 A N -0.394 122.210 122.820 -0.360 0.000 1.883 65 A HA 0.266 4.586 4.320 0.000 0.000 0.217 65 A C 1.456 178.784 177.584 -0.427 0.000 1.186 65 A CA 1.845 53.544 52.037 -0.563 0.000 0.624 65 A CB -0.272 18.083 19.000 -1.076 0.000 0.822 65 A HN 0.812 nan 8.150 nan 0.000 0.444 66 F N 0.573 120.551 119.950 0.046 0.000 2.898 66 F HA 0.378 4.905 4.527 0.000 0.000 0.290 66 F C 0.894 176.909 175.800 0.359 0.000 1.195 66 F CA -0.622 57.512 58.000 0.224 0.000 1.387 66 F CB -0.375 38.658 39.000 0.055 0.000 0.976 66 F HN -0.070 nan 8.300 nan 0.000 0.510 67 S N 0.466 116.349 115.700 0.305 0.000 2.474 67 S HA 0.479 4.949 4.470 0.000 0.000 0.276 67 S C 0.973 175.617 174.600 0.075 0.000 1.227 67 S CA 0.482 58.782 58.200 0.167 0.000 1.050 67 S CB 0.400 63.629 63.200 0.048 0.000 0.939 67 S HN 0.839 nan 8.310 nan 0.000 0.490 68 G N 3.776 112.596 108.800 0.033 0.000 2.148 68 G HA2 -0.189 3.772 3.960 0.000 0.000 0.203 68 G HA3 -0.189 3.772 3.960 0.000 0.000 0.203 68 G C -0.162 174.570 174.900 -0.280 0.000 0.993 68 G CA -0.538 44.471 45.100 -0.151 0.000 0.661 68 G HN 0.614 nan 8.290 nan 0.000 0.518 69 F N 1.685 121.688 119.950 0.090 0.000 2.300 69 F HA 0.552 5.079 4.527 -0.000 0.000 0.364 69 F C 1.487 177.317 175.800 0.049 0.000 1.090 69 F CA -0.027 58.020 58.000 0.077 0.000 1.200 69 F CB 1.453 40.514 39.000 0.102 0.000 1.493 69 F HN 0.063 nan 8.300 nan 0.000 0.518 70 G N 0.204 109.086 108.800 0.137 0.000 3.026 70 G HA2 -0.045 3.915 3.960 0.000 0.000 0.208 70 G HA3 -0.045 3.915 3.960 0.000 0.000 0.208 70 G C 0.570 175.519 174.900 0.081 0.000 1.169 70 G CA 0.156 45.310 45.100 0.091 0.000 0.788 70 G HN 0.417 nan 8.290 nan 0.000 0.533 71 D N -0.719 119.747 120.400 0.111 0.000 2.500 71 D HA 0.141 4.782 4.640 0.000 0.000 0.217 71 D C 0.234 176.564 176.300 0.050 0.000 1.159 71 D CA -0.512 53.532 54.000 0.073 0.000 0.828 71 D CB 0.762 41.603 40.800 0.068 0.000 1.039 71 D HN 0.099 nan 8.370 nan 0.000 0.512 72 L N 1.459 122.724 121.223 0.069 0.000 2.410 72 L HA 0.186 4.527 4.340 0.000 0.000 0.273 72 L C 1.015 177.862 176.870 -0.038 0.000 1.152 72 L CA 0.873 55.703 54.840 -0.017 0.000 0.855 72 L CB 0.650 42.684 42.059 -0.042 0.000 1.129 72 L HN -0.056 nan 8.230 nan 0.000 0.463 73 E N 2.957 123.128 120.200 -0.048 0.000 2.367 73 E HA 0.169 4.519 4.350 0.000 0.000 0.204 73 E C -0.367 176.232 176.600 -0.001 0.000 0.840 73 E CA 0.168 56.572 56.400 0.006 0.000 1.051 73 E CB 0.688 30.430 29.700 0.069 0.000 1.051 73 E HN 0.519 nan 8.360 nan 0.000 0.509 74 K N 0.936 121.305 120.400 -0.052 0.000 2.464 74 K HA 0.542 4.863 4.320 0.000 0.000 0.253 74 K C -1.041 175.485 176.600 -0.123 0.000 0.933 74 K CA -0.452 55.801 56.287 -0.057 0.000 0.801 74 K CB 2.746 35.232 32.500 -0.023 0.000 1.271 74 K HN -0.103 nan 8.250 nan 0.000 0.430 75 I N 1.809 122.304 120.570 -0.124 0.000 2.439 75 I HA 0.174 4.344 4.170 0.000 0.000 0.283 75 I C -0.526 175.581 176.117 -0.017 0.000 1.023 75 I CA -0.474 60.747 61.300 -0.130 0.000 1.100 75 I CB 1.770 39.613 38.000 -0.262 0.000 1.238 75 I HN 0.583 nan 8.210 nan 0.000 0.445 76 E N 7.735 127.957 120.200 0.036 0.000 2.109 76 E HA 0.481 4.831 4.350 0.000 0.000 0.278 76 E C -1.125 175.592 176.600 0.195 0.000 0.954 76 E CA -0.613 55.836 56.400 0.082 0.000 0.779 76 E CB 1.204 30.934 29.700 0.050 0.000 1.093 76 E HN 0.533 nan 8.360 nan 0.000 0.401 77 I N 3.869 124.555 120.570 0.193 0.000 2.428 77 I HA 0.172 4.342 4.170 0.000 0.000 0.279 77 I C -0.308 175.900 176.117 0.151 0.000 1.040 77 I CA -0.261 61.179 61.300 0.232 0.000 1.171 77 I CB 1.572 39.702 38.000 0.216 0.000 1.312 77 I HN 0.246 nan 8.210 nan 0.000 0.470 78 S N 5.101 120.889 115.700 0.146 0.000 2.521 78 S HA 0.389 4.859 4.470 0.000 0.000 0.295 78 S C -0.308 174.347 174.600 0.093 0.000 1.098 78 S CA -0.328 57.933 58.200 0.102 0.000 0.999 78 S CB 0.945 64.197 63.200 0.085 0.000 1.034 78 S HN 0.660 nan 8.310 nan 0.000 0.483 79 Q N 1.937 121.781 119.800 0.073 0.000 2.463 79 Q HA -0.172 4.169 4.340 0.000 0.000 0.299 79 Q C -0.916 175.124 176.000 0.067 0.000 1.353 79 Q CA 0.478 56.319 55.803 0.063 0.000 0.828 79 Q CB -1.755 27.017 28.738 0.057 0.000 1.157 79 Q HN 0.619 nan 8.270 nan 0.000 0.436 80 N N 1.246 119.987 118.700 0.068 0.000 2.589 80 N HA 0.058 4.798 4.740 0.000 0.000 0.232 80 N C 0.154 175.691 175.510 0.045 0.000 1.015 80 N CA -0.290 52.798 53.050 0.063 0.000 0.931 80 N CB 1.133 39.661 38.487 0.069 0.000 1.150 80 N HN 0.140 nan 8.380 nan 0.000 0.512 81 D N 0.718 121.142 120.400 0.040 0.000 2.158 81 D HA -0.135 4.505 4.640 0.000 0.000 0.197 81 D C 1.643 177.958 176.300 0.025 0.000 0.995 81 D CA 1.453 55.472 54.000 0.031 0.000 0.846 81 D CB 0.444 41.261 40.800 0.029 0.000 0.941 81 D HN 0.443 nan 8.370 nan 0.000 0.456 82 V N -1.663 118.265 119.914 0.023 0.000 3.159 82 V HA 0.328 4.448 4.120 0.000 0.000 0.333 82 V C 0.196 176.297 176.094 0.012 0.000 1.424 82 V CA -0.709 61.601 62.300 0.016 0.000 1.125 82 V CB -0.086 31.744 31.823 0.012 0.000 1.075 82 V HN -0.074 nan 8.190 nan 0.000 0.482 83 L N 1.714 122.946 121.223 0.016 0.000 2.477 83 L HA 0.395 4.736 4.340 0.000 0.000 0.272 83 L C 0.931 177.811 176.870 0.018 0.000 1.157 83 L CA 1.252 56.098 54.840 0.011 0.000 0.889 83 L CB 0.380 42.449 42.059 0.017 0.000 1.158 83 L HN 0.415 nan 8.230 nan 0.000 0.473 84 E N 3.041 123.251 120.200 0.016 0.000 2.441 84 E HA 0.242 4.592 4.350 0.000 0.000 0.212 84 E C -0.827 175.811 176.600 0.064 0.000 0.840 84 E CA 0.043 56.462 56.400 0.031 0.000 1.143 84 E CB 1.054 30.764 29.700 0.017 0.000 1.153 84 E HN 0.441 nan 8.360 nan 0.000 0.539 85 V N 1.838 121.784 119.914 0.054 0.000 2.808 85 V HA 0.396 4.516 4.120 0.000 0.000 0.308 85 V C -0.900 175.219 176.094 0.041 0.000 1.099 85 V CA -0.654 61.712 62.300 0.109 0.000 0.920 85 V CB 2.314 34.185 31.823 0.081 0.000 1.014 85 V HN 0.076 nan 8.190 nan 0.000 0.425 86 I N 3.063 123.658 120.570 0.041 0.000 2.382 86 I HA 0.398 4.568 4.170 0.000 0.000 0.285 86 I C 0.529 176.605 176.117 -0.067 0.000 1.007 86 I CA -0.304 60.954 61.300 -0.070 0.000 1.142 86 I CB 1.738 39.678 38.000 -0.100 0.000 1.289 86 I HN 0.697 nan 8.210 nan 0.000 0.453 87 E N 3.419 123.561 120.200 -0.098 0.000 2.569 87 E HA 0.364 4.714 4.350 0.000 0.000 0.258 87 E C 0.175 176.702 176.600 -0.122 0.000 1.390 87 E CA -0.311 56.047 56.400 -0.071 0.000 1.049 87 E CB 0.624 30.260 29.700 -0.106 0.000 1.009 87 E HN 0.686 nan 8.360 nan 0.000 0.580 88 A N 1.459 124.228 122.820 -0.084 0.000 2.371 88 A HA 0.169 4.489 4.320 0.000 0.000 0.257 88 A C -0.547 176.959 177.584 -0.130 0.000 1.089 88 A CA -0.232 51.748 52.037 -0.095 0.000 0.794 88 A CB 0.216 19.190 19.000 -0.044 0.000 1.029 88 A HN 0.742 nan 8.150 nan 0.000 0.488 89 D N 0.891 121.214 120.400 -0.129 0.000 2.699 89 D HA -0.145 4.495 4.640 0.000 0.000 0.239 89 D C 0.704 176.899 176.300 -0.175 0.000 1.136 89 D CA 1.071 55.008 54.000 -0.106 0.000 0.668 89 D CB -1.988 38.777 40.800 -0.059 0.000 1.060 89 D HN 0.280 nan 8.370 nan 0.000 0.429 90 V N -1.530 118.186 119.914 -0.330 0.000 2.446 90 V HA -0.050 4.070 4.120 0.000 0.000 0.244 90 V C 1.092 176.929 176.094 -0.428 0.000 1.039 90 V CA 1.139 63.111 62.300 -0.545 0.000 1.045 90 V CB -0.141 31.137 31.823 -0.908 0.000 0.681 90 V HN 0.179 nan 8.190 nan 0.000 0.459 91 F N 2.136 122.107 119.950 0.035 0.000 2.300 91 F HA 0.615 5.142 4.527 0.000 0.000 0.364 91 F C 0.352 176.212 175.800 0.101 0.000 1.090 91 F CA -0.414 57.661 58.000 0.125 0.000 1.200 91 F CB 0.481 39.574 39.000 0.155 0.000 1.493 91 F HN 0.068 nan 8.300 nan 0.000 0.518 92 S N 0.919 116.749 115.700 0.217 0.000 2.547 92 S HA 0.343 4.813 4.470 0.000 0.000 0.270 92 S C -0.289 174.393 174.600 0.136 0.000 1.150 92 S CA -1.255 57.034 58.200 0.149 0.000 0.850 92 S CB 1.625 64.879 63.200 0.090 0.000 1.118 92 S HN 0.696 nan 8.310 nan 0.000 0.461 93 N N 0.301 119.066 118.700 0.108 0.000 2.714 93 N HA -0.163 4.577 4.740 0.000 0.000 0.253 93 N C -1.279 174.301 175.510 0.117 0.000 1.024 93 N CA 0.472 53.579 53.050 0.095 0.000 0.726 93 N CB -1.030 37.505 38.487 0.080 0.000 0.908 93 N HN 0.725 nan 8.380 nan 0.000 0.542 94 L N 0.952 122.242 121.223 0.111 0.000 2.556 94 L HA 0.331 4.671 4.340 0.000 0.000 0.243 94 L C -1.616 175.276 176.870 0.037 0.000 1.331 94 L CA -1.452 53.449 54.840 0.102 0.000 0.927 94 L CB 1.500 43.640 42.059 0.135 0.000 1.219 94 L HN 0.013 nan 8.230 nan 0.000 0.490 95 P HA -0.121 nan 4.420 nan 0.000 0.222 95 P C 1.024 178.285 177.300 -0.065 0.000 1.147 95 P CA 1.196 64.295 63.100 -0.002 0.000 0.790 95 P CB 0.237 31.948 31.700 0.020 0.000 0.780 96 K N -1.502 118.851 120.400 -0.077 0.000 2.358 96 K HA 0.130 4.451 4.320 0.000 0.000 0.197 96 K C 0.297 176.700 176.600 -0.329 0.000 1.025 96 K CA -0.481 55.711 56.287 -0.159 0.000 1.104 96 K CB -0.044 32.435 32.500 -0.036 0.000 0.855 96 K HN 0.050 nan 8.250 nan 0.000 0.531 97 L N 1.669 122.750 121.223 -0.237 0.000 2.477 97 L HA -0.042 4.298 4.340 0.000 0.000 0.272 97 L C 0.708 177.384 176.870 -0.323 0.000 1.157 97 L CA 0.817 55.536 54.840 -0.200 0.000 0.889 97 L CB 0.298 42.310 42.059 -0.078 0.000 1.158 97 L HN 0.185 nan 8.230 nan 0.000 0.473 98 H N 3.245 122.305 119.070 -0.018 0.000 2.788 98 H HA 0.289 4.845 4.556 0.000 0.000 0.262 98 H C -0.247 175.079 175.328 -0.003 0.000 0.968 98 H CA 0.166 56.208 56.048 -0.010 0.000 1.218 98 H CB 0.917 30.677 29.762 -0.002 0.000 1.443 98 H HN 0.654 nan 8.280 nan 0.000 0.478 99 E N 0.992 121.245 120.200 0.087 0.000 2.278 99 E HA 0.390 4.740 4.350 0.000 0.000 0.272 99 E C -1.366 175.189 176.600 -0.076 0.000 0.890 99 E CA -0.407 56.031 56.400 0.062 0.000 0.770 99 E CB 1.916 31.721 29.700 0.174 0.000 1.212 99 E HN 0.064 nan 8.360 nan 0.000 0.415 100 I N 3.913 124.358 120.570 -0.209 0.000 2.406 100 I HA 0.450 4.620 4.170 0.000 0.000 0.290 100 I C -0.241 175.719 176.117 -0.262 0.000 0.999 100 I CA -0.696 60.440 61.300 -0.274 0.000 1.124 100 I CB 1.735 39.458 38.000 -0.461 0.000 1.289 100 I HN 0.319 nan 8.210 nan 0.000 0.441 101 R N 6.703 127.127 120.500 -0.127 0.000 2.422 101 R HA 0.570 4.910 4.340 0.000 0.000 0.307 101 R C -1.088 175.213 176.300 0.002 0.000 1.004 101 R CA -0.444 55.615 56.100 -0.069 0.000 0.882 101 R CB 1.489 31.804 30.300 0.026 0.000 1.164 101 R HN 0.561 nan 8.270 nan 0.000 0.489 102 I N 3.344 123.913 120.570 -0.002 0.000 2.337 102 I HA 0.234 4.404 4.170 0.000 0.000 0.285 102 I C -0.280 175.865 176.117 0.047 0.000 1.041 102 I CA -0.251 61.082 61.300 0.056 0.000 1.199 102 I CB 1.282 39.329 38.000 0.078 0.000 1.370 102 I HN 0.430 nan 8.210 nan 0.000 0.470 103 E N 5.588 125.825 120.200 0.061 0.000 2.238 103 E HA 0.431 4.782 4.350 0.000 0.000 0.267 103 E C -0.750 175.884 176.600 0.057 0.000 0.887 103 E CA -1.064 55.370 56.400 0.056 0.000 0.769 103 E CB 1.716 31.453 29.700 0.060 0.000 1.187 103 E HN 0.259 nan 8.360 nan 0.000 0.416 104 K N 0.574 121.003 120.400 0.047 0.000 3.244 104 K HA -0.217 4.103 4.320 0.000 0.000 0.270 104 K C -1.047 175.580 176.600 0.045 0.000 1.016 104 K CA 0.521 56.834 56.287 0.043 0.000 0.754 104 K CB -1.214 31.312 32.500 0.044 0.000 1.326 104 K HN 0.515 nan 8.250 nan 0.000 0.465 105 A N 1.105 123.951 122.820 0.043 0.000 2.690 105 A HA 0.276 4.596 4.320 0.000 0.000 0.342 105 A C 1.000 178.602 177.584 0.031 0.000 1.410 105 A CA -0.475 51.586 52.037 0.040 0.000 0.958 105 A CB 0.378 19.405 19.000 0.045 0.000 1.153 105 A HN 0.378 nan 8.150 nan 0.000 0.497 106 N N 2.078 120.795 118.700 0.028 0.000 2.111 106 N HA -0.193 4.548 4.740 0.000 0.000 0.197 106 N C 0.886 176.408 175.510 0.019 0.000 1.011 106 N CA 2.219 55.282 53.050 0.022 0.000 0.880 106 N CB 0.075 38.575 38.487 0.022 0.000 1.031 106 N HN 0.686 nan 8.380 nan 0.000 0.444 107 N N -0.519 118.193 118.700 0.021 0.000 2.187 107 N HA 0.037 4.777 4.740 0.000 0.000 0.212 107 N C -0.580 174.945 175.510 0.025 0.000 1.152 107 N CA -0.259 52.803 53.050 0.020 0.000 0.872 107 N CB 0.530 39.027 38.487 0.017 0.000 1.025 107 N HN 0.155 nan 8.380 nan 0.000 0.514 108 L N 2.240 123.481 121.223 0.028 0.000 2.536 108 L HA 0.144 4.484 4.340 0.000 0.000 0.282 108 L C 0.854 177.746 176.870 0.036 0.000 1.147 108 L CA 0.380 55.242 54.840 0.036 0.000 0.936 108 L CB -0.236 41.845 42.059 0.037 0.000 1.279 108 L HN 0.057 nan 8.230 nan 0.000 0.461 109 L N 4.853 126.108 121.223 0.054 0.000 2.590 109 L HA 0.191 4.532 4.340 0.000 0.000 0.227 109 L C -0.492 176.446 176.870 0.114 0.000 1.099 109 L CA -0.115 54.758 54.840 0.055 0.000 0.872 109 L CB -0.139 41.947 42.059 0.045 0.000 1.088 109 L HN 0.544 nan 8.230 nan 0.000 0.479 110 Y N 0.921 121.214 120.300 -0.013 0.000 2.331 110 Y HA 0.545 5.095 4.550 0.000 0.000 0.326 110 Y C -0.913 174.989 175.900 0.002 0.000 1.020 110 Y CA -0.900 57.197 58.100 -0.006 0.000 1.136 110 Y CB 1.175 39.628 38.460 -0.012 0.000 1.157 110 Y HN -0.145 nan 8.280 nan 0.000 0.444 111 I N 6.605 126.822 120.570 -0.587 0.000 2.362 111 I HA 0.214 4.384 4.170 0.000 0.000 0.289 111 I C -0.195 175.406 176.117 -0.861 0.000 0.994 111 I CA -0.835 60.161 61.300 -0.508 0.000 1.158 111 I CB 1.351 39.246 38.000 -0.175 0.000 1.315 111 I HN 0.672 nan 8.210 nan 0.000 0.451 112 N N 8.415 126.702 118.700 -0.687 0.000 2.447 112 N HA 0.042 4.782 4.740 0.000 0.000 0.263 112 N C -1.854 173.528 175.510 -0.213 0.000 1.226 112 N CA -0.938 51.880 53.050 -0.386 0.000 0.906 112 N CB 1.336 39.817 38.487 -0.010 0.000 1.060 112 N HN 0.293 nan 8.380 nan 0.000 0.468 113 P HA -0.091 nan 4.420 nan 0.000 0.231 113 P C -0.251 177.014 177.300 -0.059 0.000 1.154 113 P CA 1.239 64.302 63.100 -0.062 0.000 0.762 113 P CB 0.160 31.853 31.700 -0.010 0.000 0.790 114 E N -1.868 118.296 120.200 -0.060 0.000 2.869 114 E HA 0.270 4.620 4.350 0.000 0.000 0.207 114 E C 1.170 177.717 176.600 -0.088 0.000 0.986 114 E CA -0.233 56.132 56.400 -0.060 0.000 1.131 114 E CB 0.407 30.087 29.700 -0.033 0.000 1.098 114 E HN 0.109 nan 8.360 nan 0.000 0.459 115 A N 0.582 123.307 122.820 -0.158 0.000 1.898 115 A HA -0.021 4.299 4.320 0.000 0.000 0.216 115 A C 0.658 178.072 177.584 -0.283 0.000 1.181 115 A CA 0.934 52.775 52.037 -0.326 0.000 0.620 115 A CB -0.102 18.567 19.000 -0.551 0.000 0.819 115 A HN 0.121 nan 8.150 nan 0.000 0.442 116 F N -0.116 119.895 119.950 0.101 0.000 2.415 116 F HA 0.577 5.104 4.527 0.000 0.000 0.348 116 F C 0.251 176.062 175.800 0.019 0.000 1.119 116 F CA -0.335 57.736 58.000 0.119 0.000 1.069 116 F CB 1.422 40.440 39.000 0.030 0.000 1.124 116 F HN 0.120 nan 8.300 nan 0.000 0.472 117 Q N 2.519 122.448 119.800 0.215 0.000 2.263 117 Q HA 0.170 4.510 4.340 0.000 0.000 0.262 117 Q C -0.827 175.244 176.000 0.117 0.000 0.984 117 Q CA -0.934 54.940 55.803 0.117 0.000 0.813 117 Q CB 2.237 31.024 28.738 0.081 0.000 1.299 117 Q HN 0.753 nan 8.270 nan 0.000 0.428 118 N N 3.370 122.131 118.700 0.102 0.000 2.580 118 N HA -0.202 4.539 4.740 0.000 0.000 0.301 118 N C -1.429 174.131 175.510 0.083 0.000 1.276 118 N CA 0.557 53.672 53.050 0.107 0.000 0.711 118 N CB -0.031 38.529 38.487 0.122 0.000 0.978 118 N HN 0.539 nan 8.380 nan 0.000 0.538 119 L N 4.888 126.143 121.223 0.052 0.000 2.445 119 L HA 0.311 4.651 4.340 0.000 0.000 0.252 119 L C -1.579 175.292 176.870 0.002 0.000 1.105 119 L CA -1.699 53.157 54.840 0.027 0.000 0.943 119 L CB 1.531 43.600 42.059 0.017 0.000 1.277 119 L HN 0.205 nan 8.230 nan 0.000 0.465 120 P HA -0.151 nan 4.420 nan 0.000 0.219 120 P C 0.867 178.178 177.300 0.017 0.000 1.144 120 P CA 1.247 64.368 63.100 0.034 0.000 0.806 120 P CB 0.206 31.938 31.700 0.052 0.000 0.771 121 N N -1.451 117.229 118.700 -0.034 0.000 2.230 121 N HA 0.061 4.801 4.740 0.000 0.000 0.202 121 N C -0.028 175.467 175.510 -0.026 0.000 1.119 121 N CA -0.261 52.752 53.050 -0.062 0.000 0.851 121 N CB -0.266 38.042 38.487 -0.298 0.000 0.990 121 N HN 0.075 nan 8.380 nan 0.000 0.497 122 L N 1.770 122.975 121.223 -0.030 0.000 2.530 122 L HA 0.029 4.369 4.340 0.000 0.000 0.273 122 L C 1.248 178.134 176.870 0.026 0.000 1.141 122 L CA 0.761 55.586 54.840 -0.025 0.000 0.905 122 L CB 0.519 42.526 42.059 -0.086 0.000 1.202 122 L HN 0.105 nan 8.230 nan 0.000 0.473 123 Q N 3.679 123.537 119.800 0.097 0.000 2.394 123 Q HA 0.076 4.416 4.340 0.000 0.000 0.218 123 Q C -0.811 175.247 176.000 0.096 0.000 0.907 123 Q CA 0.460 56.314 55.803 0.086 0.000 0.919 123 Q CB 0.693 29.491 28.738 0.099 0.000 1.051 123 Q HN 0.610 nan 8.270 nan 0.000 0.538 124 Y N 0.455 120.710 120.300 -0.075 0.000 2.421 124 Y HA 0.489 5.039 4.550 0.000 0.000 0.339 124 Y C -1.907 173.913 175.900 -0.132 0.000 0.996 124 Y CA -1.971 56.064 58.100 -0.108 0.000 1.046 124 Y CB 1.449 39.861 38.460 -0.080 0.000 1.226 124 Y HN -0.070 nan 8.280 nan 0.000 0.445 125 L N 8.071 128.933 121.223 -0.602 0.000 2.406 125 L HA 0.602 4.943 4.340 0.000 0.000 0.270 125 L C -2.370 174.067 176.870 -0.723 0.000 0.982 125 L CA -0.717 53.732 54.840 -0.652 0.000 0.843 125 L CB 1.364 43.130 42.059 -0.488 0.000 1.225 125 L HN 0.622 nan 8.230 nan 0.000 0.412 126 L N 6.630 127.394 121.223 -0.765 0.000 2.305 126 L HA 0.692 5.032 4.340 0.000 0.000 0.284 126 L C -1.264 175.489 176.870 -0.195 0.000 1.013 126 L CA -0.054 54.512 54.840 -0.456 0.000 0.819 126 L CB 1.182 43.003 42.059 -0.397 0.000 1.227 126 L HN 0.558 nan 8.230 nan 0.000 0.417 127 I N 5.063 125.579 120.570 -0.090 0.000 2.468 127 I HA 0.519 4.689 4.170 0.000 0.000 0.284 127 I C -0.573 175.554 176.117 0.016 0.000 1.038 127 I CA -0.288 61.000 61.300 -0.021 0.000 1.083 127 I CB 1.756 39.754 38.000 -0.004 0.000 1.223 127 I HN 0.746 nan 8.210 nan 0.000 0.443 128 S N 4.204 119.921 115.700 0.028 0.000 2.588 128 S HA 0.486 4.956 4.470 0.000 0.000 0.275 128 S C -0.038 174.582 174.600 0.034 0.000 1.130 128 S CA -0.716 57.507 58.200 0.038 0.000 0.855 128 S CB 1.995 65.226 63.200 0.053 0.000 1.116 128 S HN 0.644 nan 8.310 nan 0.000 0.472 129 N N 0.761 119.478 118.700 0.028 0.000 2.714 129 N HA -0.125 4.615 4.740 0.000 0.000 0.252 129 N C -0.491 175.033 175.510 0.022 0.000 1.014 129 N CA 1.403 54.467 53.050 0.023 0.000 0.735 129 N CB -1.283 37.220 38.487 0.026 0.000 0.924 129 N HN 0.810 nan 8.380 nan 0.000 0.540 130 T N -2.057 112.507 114.554 0.017 0.000 2.905 130 T HA 0.665 5.015 4.350 0.000 0.000 0.283 130 T C 1.396 176.098 174.700 0.003 0.000 1.031 130 T CA -0.035 62.075 62.100 0.016 0.000 1.002 130 T CB 1.742 70.623 68.868 0.021 0.000 1.200 130 T HN 0.155 nan 8.240 nan 0.000 0.560 131 G N 0.214 109.015 108.800 0.003 0.000 3.159 131 G HA2 0.280 4.241 3.960 0.000 0.000 0.232 131 G HA3 0.280 4.241 3.960 0.000 0.000 0.232 131 G C 0.648 175.534 174.900 -0.023 0.000 1.116 131 G CA -0.476 44.619 45.100 -0.008 0.000 0.767 131 G HN 0.814 nan 8.290 nan 0.000 0.547 132 I N -1.843 118.716 120.570 -0.018 0.000 2.932 132 I HA 0.149 4.319 4.170 0.000 0.000 0.295 132 I C 0.720 176.791 176.117 -0.077 0.000 1.227 132 I CA 0.374 61.654 61.300 -0.033 0.000 1.429 132 I CB 0.656 38.648 38.000 -0.013 0.000 1.339 132 I HN -0.119 nan 8.210 nan 0.000 0.589 133 K N 2.773 123.094 120.400 -0.133 0.000 2.373 133 K HA 0.306 4.626 4.320 0.000 0.000 0.200 133 K C -0.431 176.042 176.600 -0.212 0.000 1.054 133 K CA -0.102 56.054 56.287 -0.218 0.000 1.065 133 K CB 0.275 32.606 32.500 -0.281 0.000 0.886 133 K HN 0.700 nan 8.250 nan 0.000 0.546 134 H N 0.120 119.167 119.070 -0.040 0.000 2.717 134 H HA 0.316 4.872 4.556 0.000 0.000 0.366 134 H C -0.629 174.666 175.328 -0.054 0.000 1.132 134 H CA -1.017 55.001 56.048 -0.050 0.000 1.180 134 H CB 1.938 31.673 29.762 -0.045 0.000 1.678 134 H HN -0.147 nan 8.280 nan 0.000 0.537 135 L N 3.640 124.903 121.223 0.067 0.000 2.483 135 L HA 0.099 4.439 4.340 0.000 0.000 0.276 135 L C -1.844 175.017 176.870 -0.015 0.000 1.213 135 L CA -1.646 53.195 54.840 0.001 0.000 0.843 135 L CB -0.051 41.966 42.059 -0.070 0.000 1.107 135 L HN 0.408 nan 8.230 nan 0.000 0.487 136 P HA -0.036 nan 4.420 nan 0.000 0.268 136 P C -0.822 176.464 177.300 -0.024 0.000 1.208 136 P CA -0.186 62.939 63.100 0.042 0.000 0.777 136 P CB 0.389 32.094 31.700 0.008 0.000 0.875 137 D N 1.632 122.048 120.400 0.026 0.000 2.380 137 D HA 0.083 4.724 4.640 0.000 0.000 0.230 137 D C 0.688 176.944 176.300 -0.072 0.000 1.154 137 D CA -0.163 53.808 54.000 -0.048 0.000 0.859 137 D CB 0.754 41.508 40.800 -0.076 0.000 1.045 137 D HN 0.117 nan 8.370 nan 0.000 0.495 138 V N 2.784 122.624 119.914 -0.124 0.000 3.578 138 V HA 0.079 4.199 4.120 0.000 0.000 0.290 138 V C 1.785 177.774 176.094 -0.174 0.000 1.376 138 V CA 0.171 62.375 62.300 -0.160 0.000 1.083 138 V CB -0.493 31.236 31.823 -0.157 0.000 0.911 138 V HN 0.646 nan 8.190 nan 0.000 0.433 139 H N 0.656 119.643 119.070 -0.139 0.000 2.561 139 H HA 0.127 4.684 4.556 0.001 0.000 0.278 139 H C 1.291 176.439 175.328 -0.300 0.000 1.014 139 H CA 1.023 56.959 56.048 -0.186 0.000 1.211 139 H CB 0.108 29.802 29.762 -0.112 0.000 1.365 139 H HN 0.447 nan 8.280 nan 0.000 0.594 140 K N 0.475 120.656 120.400 -0.364 0.000 2.353 140 K HA 0.179 4.499 4.320 0.000 0.000 0.195 140 K C 1.950 178.390 176.600 -0.266 0.000 1.031 140 K CA -0.125 55.997 56.287 -0.275 0.000 1.079 140 K CB 0.642 33.062 32.500 -0.132 0.000 0.857 140 K HN 0.266 nan 8.250 nan 0.000 0.535 141 I N 0.811 121.214 120.570 -0.278 0.000 2.142 141 I HA -0.274 3.897 4.170 0.000 0.000 0.240 141 I C 0.257 176.293 176.117 -0.135 0.000 1.078 141 I CA 1.125 62.331 61.300 -0.157 0.000 1.343 141 I CB -0.423 37.477 38.000 -0.167 0.000 1.046 141 I HN 0.351 nan 8.210 nan 0.000 0.405 142 H N 0.726 119.677 119.070 -0.197 0.000 2.713 142 H HA -0.134 4.422 4.556 0.000 0.000 0.311 142 H C 0.747 175.848 175.328 -0.379 0.000 1.175 142 H CA 0.653 56.455 56.048 -0.410 0.000 1.143 142 H CB -1.845 27.730 29.762 -0.312 0.000 1.434 142 H HN 0.298 nan 8.280 nan 0.000 0.418 143 S N 0.060 115.652 115.700 -0.181 0.000 2.549 143 S HA 0.132 4.602 4.470 0.000 0.000 0.286 143 S C 1.629 176.193 174.600 -0.060 0.000 1.314 143 S CA -0.548 57.598 58.200 -0.091 0.000 1.062 143 S CB 0.456 63.612 63.200 -0.074 0.000 0.865 143 S HN 0.445 nan 8.310 nan 0.000 0.498 144 L N 3.487 124.744 121.223 0.057 0.000 2.478 144 L HA 0.047 4.387 4.340 0.000 0.000 0.223 144 L C 0.943 177.890 176.870 0.129 0.000 1.140 144 L CA 0.532 55.475 54.840 0.171 0.000 0.842 144 L CB -0.264 41.899 42.059 0.174 0.000 0.953 144 L HN 0.687 nan 8.230 nan 0.000 0.452 145 Q N 0.030 119.875 119.800 0.075 0.000 2.306 145 Q HA 0.332 4.672 4.340 0.000 0.000 0.269 145 Q C -0.552 175.466 176.000 0.029 0.000 1.053 145 Q CA -0.898 54.941 55.803 0.059 0.000 0.879 145 Q CB 1.357 30.132 28.738 0.062 0.000 1.344 145 Q HN 0.005 nan 8.270 nan 0.000 0.464 146 K N 0.687 121.095 120.400 0.014 0.000 2.511 146 K HA 0.173 4.493 4.320 0.000 0.000 0.280 146 K C -0.512 176.068 176.600 -0.033 0.000 1.008 146 K CA 0.108 56.385 56.287 -0.017 0.000 1.050 146 K CB 0.317 32.798 32.500 -0.033 0.000 0.889 146 K HN 0.248 nan 8.250 nan 0.000 0.484 147 V N 4.070 123.949 119.914 -0.058 0.000 2.628 147 V HA 0.253 4.374 4.120 0.000 0.000 0.306 147 V C -0.781 175.243 176.094 -0.116 0.000 1.045 147 V CA -1.058 61.200 62.300 -0.071 0.000 0.905 147 V CB 1.608 33.379 31.823 -0.086 0.000 0.997 147 V HN 0.492 nan 8.190 nan 0.000 0.436 148 L N 5.765 126.930 121.223 -0.097 0.000 2.276 148 L HA 0.617 4.957 4.340 0.000 0.000 0.286 148 L C -0.852 175.949 176.870 -0.117 0.000 1.024 148 L CA -0.280 54.452 54.840 -0.180 0.000 0.826 148 L CB 0.946 42.905 42.059 -0.166 0.000 1.211 148 L HN 0.629 nan 8.230 nan 0.000 0.422 149 L N 5.264 126.373 121.223 -0.190 0.000 2.262 149 L HA 0.516 4.856 4.340 0.000 0.000 0.288 149 L C -0.936 175.895 176.870 -0.065 0.000 1.035 149 L CA 0.205 54.962 54.840 -0.139 0.000 0.820 149 L CB 0.896 42.895 42.059 -0.100 0.000 1.204 149 L HN 0.697 nan 8.230 nan 0.000 0.424 150 D N 5.721 126.119 120.400 -0.004 0.000 2.432 150 D HA 0.315 4.955 4.640 0.000 0.000 0.265 150 D C -0.968 175.408 176.300 0.127 0.000 1.160 150 D CA -0.080 54.038 54.000 0.197 0.000 0.911 150 D CB 0.392 41.446 40.800 0.423 0.000 1.052 150 D HN 0.418 nan 8.370 nan 0.000 0.508 151 I N 3.310 123.958 120.570 0.130 0.000 2.328 151 I HA 0.294 4.465 4.170 0.000 0.000 0.287 151 I C 0.187 176.365 176.117 0.102 0.000 1.012 151 I CA -0.192 61.161 61.300 0.088 0.000 1.195 151 I CB 1.029 39.078 38.000 0.081 0.000 1.350 151 I HN 0.191 nan 8.210 nan 0.000 0.464 152 Q N 3.929 123.775 119.800 0.077 0.000 2.544 152 Q HA 0.331 4.671 4.340 0.000 0.000 0.291 152 Q C -0.467 175.553 176.000 0.034 0.000 1.068 152 Q CA -0.986 54.852 55.803 0.058 0.000 0.785 152 Q CB 1.864 30.635 28.738 0.056 0.000 1.481 152 Q HN 0.433 nan 8.270 nan 0.000 0.430 153 D N 0.670 121.082 120.400 0.021 0.000 2.931 153 D HA -0.165 4.475 4.640 0.000 0.000 0.228 153 D C -0.761 175.542 176.300 0.005 0.000 1.180 153 D CA 0.914 54.921 54.000 0.012 0.000 0.784 153 D CB -0.632 40.177 40.800 0.014 0.000 1.093 153 D HN 0.465 nan 8.370 nan 0.000 0.421 154 N N 0.939 119.639 118.700 -0.001 0.000 2.868 154 N HA 0.151 4.891 4.740 0.000 0.000 0.252 154 N C 1.457 176.934 175.510 -0.055 0.000 1.130 154 N CA -0.197 52.840 53.050 -0.020 0.000 1.026 154 N CB 0.602 39.079 38.487 -0.017 0.000 1.335 154 N HN 0.329 nan 8.380 nan 0.000 0.516 155 I N 1.066 121.608 120.570 -0.046 0.000 2.657 155 I HA -0.232 3.939 4.170 0.000 0.000 0.261 155 I C 0.909 176.931 176.117 -0.158 0.000 1.212 155 I CA 0.942 62.208 61.300 -0.057 0.000 1.453 155 I CB 0.197 38.192 38.000 -0.009 0.000 1.092 155 I HN 0.240 nan 8.210 nan 0.000 0.452 156 N N 0.387 118.966 118.700 -0.202 0.000 2.336 156 N HA 0.192 4.932 4.740 0.000 0.000 0.189 156 N C 0.167 175.346 175.510 -0.552 0.000 1.113 156 N CA 0.317 53.159 53.050 -0.347 0.000 0.858 156 N CB 0.265 38.660 38.487 -0.153 0.000 0.970 156 N HN 0.274 nan 8.380 nan 0.000 0.471 157 I N 1.597 121.930 120.570 -0.395 0.000 2.322 157 I HA 0.037 4.208 4.170 0.000 0.000 0.292 157 I C 0.979 176.915 176.117 -0.301 0.000 1.060 157 I CA -0.113 61.030 61.300 -0.261 0.000 1.309 157 I CB 0.587 38.535 38.000 -0.087 0.000 1.415 157 I HN 0.043 nan 8.210 nan 0.000 0.492 158 H N 3.418 122.499 119.070 0.020 0.000 2.750 158 H HA 0.260 4.817 4.556 0.000 0.000 0.263 158 H C 0.054 175.376 175.328 -0.010 0.000 0.964 158 H CA 0.301 56.355 56.048 0.010 0.000 1.205 158 H CB 0.912 30.679 29.762 0.009 0.000 1.454 158 H HN 0.406 nan 8.280 nan 0.000 0.503 159 T N 1.721 116.318 114.554 0.071 0.000 2.893 159 T HA 0.534 4.884 4.350 0.000 0.000 0.293 159 T C 0.003 174.628 174.700 -0.125 0.000 1.027 159 T CA -0.539 61.525 62.100 -0.059 0.000 0.988 159 T CB 2.225 71.037 68.868 -0.092 0.000 1.043 159 T HN -0.043 nan 8.240 nan 0.000 0.461 160 I N 2.305 122.746 120.570 -0.215 0.000 2.441 160 I HA 0.499 4.670 4.170 0.000 0.000 0.295 160 I C 0.141 176.024 176.117 -0.390 0.000 0.994 160 I CA -0.803 60.343 61.300 -0.255 0.000 1.144 160 I CB 1.732 39.630 38.000 -0.171 0.000 1.314 160 I HN 0.510 nan 8.210 nan 0.000 0.445 161 E N 4.836 124.829 120.200 -0.346 0.000 2.359 161 E HA 0.452 4.802 4.350 0.000 0.000 0.266 161 E C -0.928 175.579 176.600 -0.156 0.000 0.920 161 E CA -1.194 55.069 56.400 -0.228 0.000 0.788 161 E CB 1.540 31.151 29.700 -0.147 0.000 1.279 161 E HN 0.396 nan 8.360 nan 0.000 0.438 162 R N 1.982 122.469 120.500 -0.021 0.000 2.526 162 R HA -0.105 4.235 4.340 0.000 0.000 0.319 162 R C -0.123 176.114 176.300 -0.104 0.000 0.888 162 R CA 0.543 56.614 56.100 -0.048 0.000 1.127 162 R CB -0.849 29.438 30.300 -0.021 0.000 0.888 162 R HN 0.727 nan 8.270 nan 0.000 0.410 163 N N 0.916 119.547 118.700 -0.115 0.000 2.814 163 N HA -0.152 4.588 4.740 0.000 0.000 0.247 163 N C -0.114 175.272 175.510 -0.206 0.000 1.089 163 N CA 0.509 53.492 53.050 -0.113 0.000 0.682 163 N CB -0.614 37.820 38.487 -0.088 0.000 0.970 163 N HN 0.563 nan 8.380 nan 0.000 0.554 164 S N -0.764 114.700 115.700 -0.395 0.000 2.414 164 S HA 0.048 4.518 4.470 0.000 0.000 0.227 164 S C 0.893 175.004 174.600 -0.816 0.000 1.022 164 S CA 0.772 58.533 58.200 -0.731 0.000 0.958 164 S CB 0.043 62.530 63.200 -1.188 0.000 0.797 164 S HN 0.434 nan 8.310 nan 0.000 0.493 165 F N 0.750 120.682 119.950 -0.030 0.000 2.683 165 F HA 0.358 4.885 4.527 0.000 0.000 0.306 165 F C 0.177 175.986 175.800 0.015 0.000 1.102 165 F CA -0.643 57.361 58.000 0.006 0.000 1.244 165 F CB -0.195 38.846 39.000 0.068 0.000 1.029 165 F HN -0.187 nan 8.300 nan 0.000 0.545 166 V N 1.016 120.996 119.914 0.111 0.000 2.740 166 V HA 0.375 4.495 4.120 0.000 0.000 0.303 166 V C 1.390 177.512 176.094 0.047 0.000 1.054 166 V CA 0.676 63.029 62.300 0.090 0.000 1.106 166 V CB 0.302 32.154 31.823 0.048 0.000 0.957 166 V HN 0.674 nan 8.190 nan 0.000 0.486 167 G N 2.907 111.721 108.800 0.024 0.000 2.205 167 G HA2 -0.291 3.669 3.960 0.000 0.000 0.261 167 G HA3 -0.291 3.669 3.960 0.000 0.000 0.261 167 G C 0.580 175.329 174.900 -0.251 0.000 0.980 167 G CA 0.602 45.634 45.100 -0.113 0.000 0.632 167 G HN 0.863 nan 8.290 nan 0.000 0.533 168 L N 0.888 122.040 121.223 -0.118 0.000 1.989 168 L HA 0.419 4.759 4.340 0.000 0.000 0.211 168 L C 1.303 178.066 176.870 -0.179 0.000 1.071 168 L CA 3.134 57.893 54.840 -0.135 0.000 0.749 168 L CB -0.397 41.643 42.059 -0.032 0.000 0.890 168 L HN 0.667 nan 8.230 nan 0.000 0.431 169 S N -3.401 112.215 115.700 -0.141 0.000 2.651 169 S HA 0.383 4.853 4.470 0.000 0.000 0.279 169 S C -0.106 174.433 174.600 -0.101 0.000 1.148 169 S CA -0.681 57.426 58.200 -0.154 0.000 0.837 169 S CB 0.812 63.979 63.200 -0.055 0.000 1.138 169 S HN 0.075 nan 8.310 nan 0.000 0.478 170 F N 1.858 121.848 119.950 0.067 0.000 2.765 170 F HA 0.382 4.909 4.527 0.000 0.000 0.302 170 F C 1.208 177.031 175.800 0.038 0.000 1.111 170 F CA -0.076 57.961 58.000 0.062 0.000 1.359 170 F CB 0.057 39.092 39.000 0.058 0.000 1.097 170 F HN 0.546 nan 8.300 nan 0.000 0.577 171 E N -2.274 118.029 120.200 0.172 0.000 2.421 171 E HA 0.201 4.552 4.350 0.000 0.000 0.265 171 E C -0.529 176.097 176.600 0.044 0.000 0.990 171 E CA -1.111 55.349 56.400 0.099 0.000 0.874 171 E CB 0.657 30.406 29.700 0.080 0.000 1.646 171 E HN -0.258 nan 8.360 nan 0.000 0.451 172 S N 0.137 115.847 115.700 0.017 0.000 3.129 172 S HA -0.021 4.449 4.470 0.000 0.000 0.371 172 S C -0.392 174.183 174.600 -0.042 0.000 1.196 172 S CA -0.001 58.188 58.200 -0.020 0.000 0.989 172 S CB -0.335 62.848 63.200 -0.029 0.000 0.695 172 S HN 0.337 nan 8.310 nan 0.000 0.499 173 V N 7.154 127.027 119.914 -0.067 0.000 2.638 173 V HA 0.495 4.615 4.120 0.000 0.000 0.306 173 V C -0.272 175.725 176.094 -0.162 0.000 1.052 173 V CA -0.724 61.516 62.300 -0.101 0.000 0.885 173 V CB 2.003 33.785 31.823 -0.068 0.000 0.999 173 V HN 0.850 nan 8.190 nan 0.000 0.424 174 I N 6.323 126.757 120.570 -0.228 0.000 2.321 174 I HA 0.428 4.598 4.170 0.000 0.000 0.291 174 I C -0.606 175.289 176.117 -0.370 0.000 0.998 174 I CA -0.284 60.819 61.300 -0.328 0.000 1.227 174 I CB 1.251 38.960 38.000 -0.485 0.000 1.368 174 I HN 0.317 nan 8.210 nan 0.000 0.466 175 L N 6.231 127.277 121.223 -0.295 0.000 2.294 175 L HA 0.339 4.680 4.340 0.000 0.000 0.283 175 L C -1.120 175.761 176.870 0.019 0.000 1.015 175 L CA -0.481 54.226 54.840 -0.221 0.000 0.831 175 L CB 0.879 42.721 42.059 -0.361 0.000 1.217 175 L HN 0.548 nan 8.230 nan 0.000 0.420 176 W N 5.737 127.012 121.300 -0.043 0.000 2.253 176 W HA 0.370 5.030 4.660 0.000 0.000 0.348 176 W C 0.178 176.704 176.519 0.012 0.000 0.920 176 W CA -0.904 56.434 57.345 -0.010 0.000 1.518 176 W CB 0.544 30.010 29.460 0.011 0.000 1.446 176 W HN 0.487 nan 8.180 nan 0.000 0.361 177 L N 2.299 123.658 121.223 0.226 0.000 2.783 177 L HA 0.122 4.463 4.340 0.000 0.000 0.236 177 L C 1.087 178.034 176.870 0.129 0.000 1.225 177 L CA -0.155 54.791 54.840 0.176 0.000 1.026 177 L CB -0.650 41.530 42.059 0.202 0.000 1.314 177 L HN 0.273 nan 8.230 nan 0.000 0.489 178 N N 2.112 120.878 118.700 0.111 0.000 2.356 178 N HA -0.099 4.641 4.740 0.000 0.000 0.252 178 N C -0.118 175.410 175.510 0.030 0.000 1.241 178 N CA 0.162 53.234 53.050 0.037 0.000 0.861 178 N CB 0.325 38.795 38.487 -0.028 0.000 1.075 178 N HN 0.218 nan 8.380 nan 0.000 0.461 179 K N 0.734 121.142 120.400 0.014 0.000 3.419 179 K HA -0.226 4.095 4.320 0.000 0.000 0.272 179 K C -0.796 175.813 176.600 0.016 0.000 0.973 179 K CA 0.467 56.761 56.287 0.010 0.000 0.749 179 K CB -1.405 31.092 32.500 -0.004 0.000 1.403 179 K HN 0.628 nan 8.250 nan 0.000 0.456 180 N N -0.568 118.145 118.700 0.021 0.000 3.384 180 N HA 0.340 5.080 4.740 0.000 0.000 0.352 180 N C 0.932 176.446 175.510 0.006 0.000 1.466 180 N CA -0.058 52.993 53.050 0.002 0.000 0.629 180 N CB 0.479 38.965 38.487 -0.001 0.000 1.810 180 N HN 0.226 nan 8.380 nan 0.000 0.575 181 G N 0.295 109.081 108.800 -0.023 0.000 4.250 181 G HA2 0.341 4.301 3.960 0.000 0.000 0.295 181 G HA3 0.341 4.301 3.960 0.000 0.000 0.295 181 G C 0.069 175.075 174.900 0.178 0.000 1.081 181 G CA -0.212 44.932 45.100 0.074 0.000 0.854 181 G HN 0.274 nan 8.290 nan 0.000 0.524 182 I N 0.688 121.312 120.570 0.090 0.000 2.752 182 I HA -0.028 4.142 4.170 0.000 0.000 0.289 182 I C 1.259 177.439 176.117 0.105 0.000 1.197 182 I CA 0.849 62.207 61.300 0.097 0.000 1.432 182 I CB 1.185 39.229 38.000 0.074 0.000 1.359 182 I HN 0.259 nan 8.210 nan 0.000 0.571 183 Q N 3.764 123.621 119.800 0.096 0.000 2.279 183 Q HA 0.272 4.612 4.340 0.000 0.000 0.261 183 Q C -0.169 175.851 176.000 0.033 0.000 0.796 183 Q CA 0.063 55.899 55.803 0.056 0.000 0.971 183 Q CB 1.295 30.055 28.738 0.036 0.000 1.179 183 Q HN 0.584 nan 8.270 nan 0.000 0.505 184 E N 0.957 121.172 120.200 0.025 0.000 2.263 184 E HA 0.434 4.784 4.350 0.000 0.000 0.268 184 E C -1.408 175.157 176.600 -0.059 0.000 0.884 184 E CA -0.345 56.059 56.400 0.007 0.000 0.766 184 E CB 2.111 31.828 29.700 0.028 0.000 1.196 184 E HN 0.077 nan 8.360 nan 0.000 0.416 185 I N 2.796 123.350 120.570 -0.026 0.000 2.441 185 I HA 0.315 4.485 4.170 0.000 0.000 0.295 185 I C -0.033 176.090 176.117 0.011 0.000 0.994 185 I CA -0.608 60.648 61.300 -0.073 0.000 1.144 185 I CB 1.441 39.437 38.000 -0.006 0.000 1.314 185 I HN 0.416 nan 8.210 nan 0.000 0.445 186 H N 4.379 123.394 119.070 -0.091 0.000 2.483 186 H HA 0.301 4.857 4.556 0.000 0.000 0.338 186 H C -0.194 175.072 175.328 -0.103 0.000 1.152 186 H CA -1.126 54.869 56.048 -0.088 0.000 1.264 186 H CB 0.935 30.643 29.762 -0.090 0.000 1.510 186 H HN 0.504 nan 8.280 nan 0.000 0.530 187 N N 0.521 119.248 118.700 0.046 0.000 2.329 187 N HA -0.128 4.612 4.740 0.000 0.000 0.237 187 N C 0.257 175.768 175.510 0.002 0.000 1.258 187 N CA 0.560 53.607 53.050 -0.004 0.000 0.866 187 N CB 0.399 38.866 38.487 -0.032 0.000 1.102 187 N HN 0.718 nan 8.380 nan 0.000 0.440 188 C N -0.268 119.057 119.300 0.042 0.000 4.331 188 C HA -0.195 4.266 4.460 0.000 0.000 0.293 188 C C 1.925 176.916 174.990 0.003 0.000 1.436 188 C CA 0.128 59.199 59.018 0.089 0.000 1.993 188 C CB -2.696 25.088 27.740 0.074 0.000 1.266 188 C HN 0.860 nan 8.230 nan 0.000 0.795 189 A N -0.825 121.924 122.820 -0.119 0.000 1.902 189 A HA 0.054 4.374 4.320 0.000 0.000 0.217 189 A C 1.111 178.473 177.584 -0.369 0.000 1.181 189 A CA 2.032 53.836 52.037 -0.388 0.000 0.623 189 A CB -0.362 18.202 19.000 -0.727 0.000 0.818 189 A HN 0.687 nan 8.150 nan 0.000 0.443 190 F N -0.293 119.788 119.950 0.218 0.000 2.647 190 F HA 0.260 4.787 4.527 0.000 0.000 0.300 190 F C 0.588 176.519 175.800 0.219 0.000 1.106 190 F CA -1.046 57.129 58.000 0.291 0.000 1.313 190 F CB -0.787 38.389 39.000 0.294 0.000 1.007 190 F HN 0.095 nan 8.300 nan 0.000 0.536 191 N N 1.231 120.097 118.700 0.277 0.000 2.345 191 N HA 0.182 4.922 4.740 0.000 0.000 0.243 191 N C 1.335 176.961 175.510 0.193 0.000 1.246 191 N CA 1.554 54.738 53.050 0.225 0.000 0.863 191 N CB 0.520 39.110 38.487 0.171 0.000 1.096 191 N HN 0.465 nan 8.380 nan 0.000 0.446 192 G N 0.900 109.802 108.800 0.169 0.000 2.203 192 G HA2 -0.254 3.707 3.960 0.000 0.000 0.263 192 G HA3 -0.254 3.707 3.960 0.000 0.000 0.263 192 G C 0.133 175.130 174.900 0.162 0.000 1.012 192 G CA 0.888 46.077 45.100 0.147 0.000 0.749 192 G HN 0.838 nan 8.290 nan 0.000 0.512 193 T N -0.361 114.305 114.554 0.187 0.000 2.876 193 T HA 0.570 4.921 4.350 0.000 0.000 0.289 193 T C -0.047 174.726 174.700 0.122 0.000 1.014 193 T CA -0.488 61.717 62.100 0.175 0.000 0.986 193 T CB 1.059 70.079 68.868 0.253 0.000 1.021 193 T HN 0.246 nan 8.240 nan 0.000 0.458 194 Q N 4.139 123.985 119.800 0.077 0.000 2.571 194 Q HA 0.335 4.676 4.340 0.000 0.000 0.222 194 Q C -0.309 175.680 176.000 -0.017 0.000 1.167 194 Q CA -0.289 55.533 55.803 0.031 0.000 0.966 194 Q CB 0.540 29.299 28.738 0.034 0.000 1.274 194 Q HN 0.512 nan 8.270 nan 0.000 0.552 195 L N 2.962 124.154 121.223 -0.051 0.000 2.536 195 L HA -0.032 4.308 4.340 0.000 0.000 0.282 195 L C 1.070 177.855 176.870 -0.142 0.000 1.174 195 L CA -0.162 54.602 54.840 -0.126 0.000 0.989 195 L CB 0.129 42.061 42.059 -0.212 0.000 1.311 195 L HN 0.563 nan 8.230 nan 0.000 0.455 196 D N 2.367 122.695 120.400 -0.121 0.000 2.084 196 D HA -0.091 4.549 4.640 0.000 0.000 0.196 196 D C 0.643 176.875 176.300 -0.113 0.000 0.985 196 D CA 1.261 55.196 54.000 -0.108 0.000 0.826 196 D CB 0.570 41.309 40.800 -0.102 0.000 0.978 196 D HN 0.580 nan 8.370 nan 0.000 0.456 197 E N -1.243 118.881 120.200 -0.127 0.000 2.366 197 E HA 0.440 4.790 4.350 0.000 0.000 0.278 197 E C -1.964 174.582 176.600 -0.090 0.000 0.923 197 E CA -0.802 55.550 56.400 -0.080 0.000 0.761 197 E CB 1.515 31.215 29.700 0.001 0.000 1.231 197 E HN -0.008 nan 8.360 nan 0.000 0.443 198 L N 3.800 124.993 121.223 -0.050 0.000 2.439 198 L HA 0.539 4.879 4.340 0.000 0.000 0.270 198 L C -1.911 174.995 176.870 0.060 0.000 0.972 198 L CA -0.408 54.405 54.840 -0.046 0.000 0.836 198 L CB 1.733 43.679 42.059 -0.188 0.000 1.255 198 L HN 0.441 nan 8.230 nan 0.000 0.404 199 N N 5.291 124.080 118.700 0.148 0.000 2.443 199 N HA 0.478 5.218 4.740 0.000 0.000 0.269 199 N C -0.758 174.814 175.510 0.102 0.000 0.985 199 N CA -0.291 52.831 53.050 0.120 0.000 0.921 199 N CB 1.471 40.029 38.487 0.118 0.000 1.195 199 N HN 0.770 nan 8.380 nan 0.000 0.492 200 L N 1.315 122.583 121.223 0.076 0.000 3.289 200 L HA 0.317 4.657 4.340 0.000 0.000 0.291 200 L C 0.433 177.333 176.870 0.050 0.000 1.279 200 L CA -0.247 54.643 54.840 0.083 0.000 1.025 200 L CB 0.405 42.528 42.059 0.106 0.000 1.413 200 L HN 0.249 nan 8.230 nan 0.000 0.593 201 S N 0.536 116.250 115.700 0.023 0.000 2.579 201 S HA 0.038 4.508 4.470 0.000 0.000 0.275 201 S C 0.709 175.311 174.600 0.004 0.000 1.345 201 S CA -0.068 58.134 58.200 0.004 0.000 1.031 201 S CB 0.459 63.642 63.200 -0.028 0.000 0.892 201 S HN 0.497 nan 8.310 nan 0.000 0.529 202 D N 0.288 120.691 120.400 0.005 0.000 3.059 202 D HA -0.173 4.468 4.640 0.000 0.000 0.213 202 D C -0.503 175.808 176.300 0.018 0.000 1.144 202 D CA 0.621 54.625 54.000 0.006 0.000 0.975 202 D CB -0.999 39.797 40.800 -0.006 0.000 1.125 202 D HN 0.530 nan 8.370 nan 0.000 0.412 203 N N 1.354 120.070 118.700 0.027 0.000 2.968 203 N HA 0.036 4.777 4.740 0.000 0.000 0.271 203 N C 0.984 176.513 175.510 0.032 0.000 1.174 203 N CA 0.078 53.151 53.050 0.038 0.000 1.096 203 N CB -0.291 38.226 38.487 0.051 0.000 1.403 203 N HN 0.498 nan 8.380 nan 0.000 0.522 204 N N -0.178 118.538 118.700 0.028 0.000 2.515 204 N HA -0.003 4.737 4.740 0.000 0.000 0.191 204 N C 0.231 175.749 175.510 0.014 0.000 1.182 204 N CA 0.010 53.071 53.050 0.018 0.000 0.879 204 N CB 0.169 38.667 38.487 0.018 0.000 0.984 204 N HN 0.137 nan 8.380 nan 0.000 0.453 205 N N 0.525 119.239 118.700 0.023 0.000 2.205 205 N HA 0.071 4.811 4.740 0.000 0.000 0.201 205 N C -0.424 175.090 175.510 0.007 0.000 1.128 205 N CA -0.158 52.901 53.050 0.014 0.000 0.867 205 N CB 0.601 39.102 38.487 0.023 0.000 0.996 205 N HN 0.264 nan 8.380 nan 0.000 0.503 206 L N 2.395 123.623 121.223 0.009 0.000 2.278 206 L HA 0.156 4.496 4.340 0.000 0.000 0.287 206 L C 1.038 177.888 176.870 -0.034 0.000 1.072 206 L CA 0.340 55.182 54.840 0.003 0.000 0.819 206 L CB 0.445 42.518 42.059 0.023 0.000 1.176 206 L HN 0.133 nan 8.230 nan 0.000 0.435 207 E N 2.537 122.711 120.200 -0.043 0.000 2.601 207 E HA 0.273 4.624 4.350 0.000 0.000 0.219 207 E C -0.461 176.096 176.600 -0.071 0.000 0.964 207 E CA -0.168 56.175 56.400 -0.094 0.000 1.050 207 E CB 0.714 30.360 29.700 -0.091 0.000 1.068 207 E HN 0.632 nan 8.360 nan 0.000 0.496 208 E N 0.918 121.100 120.200 -0.029 0.000 2.356 208 E HA 0.493 4.843 4.350 0.000 0.000 0.275 208 E C -1.565 175.034 176.600 -0.001 0.000 0.904 208 E CA -0.610 55.783 56.400 -0.012 0.000 0.757 208 E CB 2.634 32.333 29.700 -0.001 0.000 1.232 208 E HN -0.011 nan 8.360 nan 0.000 0.442 209 L N 3.384 124.604 121.223 -0.004 0.000 2.325 209 L HA 0.467 4.807 4.340 0.000 0.000 0.281 209 L C -2.322 174.527 176.870 -0.034 0.000 1.004 209 L CA -2.089 52.737 54.840 -0.024 0.000 0.823 209 L CB 1.323 43.358 42.059 -0.040 0.000 1.236 209 L HN 0.274 nan 8.230 nan 0.000 0.415 210 P HA -0.057 nan 4.420 nan 0.000 0.263 210 P C 0.295 177.569 177.300 -0.043 0.000 1.175 210 P CA 0.161 63.246 63.100 -0.025 0.000 0.761 210 P CB 0.500 32.188 31.700 -0.020 0.000 0.794 211 N N 1.902 120.603 118.700 0.002 0.000 2.635 211 N HA -0.121 4.619 4.740 0.000 0.000 0.191 211 N C -0.068 175.482 175.510 0.066 0.000 1.155 211 N CA 0.961 54.032 53.050 0.035 0.000 0.927 211 N CB 0.049 38.587 38.487 0.084 0.000 0.976 211 N HN 0.381 nan 8.380 nan 0.000 0.448 212 D N -0.400 120.022 120.400 0.036 0.000 2.623 212 D HA 0.041 4.681 4.640 0.000 0.000 0.252 212 D C 1.792 178.100 176.300 0.013 0.000 1.294 212 D CA 0.003 54.066 54.000 0.106 0.000 0.824 212 D CB 0.715 41.575 40.800 0.100 0.000 1.070 212 D HN 0.028 nan 8.370 nan 0.000 0.487 213 V N -1.405 118.405 119.914 -0.174 0.000 2.287 213 V HA -0.197 3.923 4.120 0.000 0.000 0.248 213 V C 1.692 177.710 176.094 -0.128 0.000 1.053 213 V CA 1.306 63.453 62.300 -0.255 0.000 1.027 213 V CB -0.999 30.481 31.823 -0.572 0.000 0.646 213 V HN 0.002 nan 8.190 nan 0.000 0.447 214 F N -0.150 119.849 119.950 0.082 0.000 2.773 214 F HA 0.363 4.891 4.527 0.000 0.000 0.304 214 F C 1.121 176.996 175.800 0.125 0.000 1.129 214 F CA -1.091 56.951 58.000 0.070 0.000 1.378 214 F CB -1.645 37.289 39.000 -0.110 0.000 1.095 214 F HN 0.216 nan 8.300 nan 0.000 0.565 215 H N 0.799 119.997 119.070 0.213 0.000 3.192 215 H HA 0.284 4.840 4.556 0.000 0.000 0.295 215 H C 1.352 176.837 175.328 0.263 0.000 0.943 215 H CA 0.748 56.997 56.048 0.334 0.000 1.416 215 H CB 0.096 30.022 29.762 0.273 0.000 1.434 215 H HN 0.478 nan 8.280 nan 0.000 0.565 216 G N 2.806 111.612 108.800 0.011 0.000 2.221 216 G HA2 -0.087 3.873 3.960 0.000 0.000 0.265 216 G HA3 -0.087 3.873 3.960 0.000 0.000 0.265 216 G C -0.063 174.920 174.900 0.139 0.000 1.041 216 G CA 0.311 45.443 45.100 0.052 0.000 0.807 216 G HN 0.937 nan 8.290 nan 0.000 0.502 217 A N -0.935 121.984 122.820 0.165 0.000 2.435 217 A HA 0.859 5.180 4.320 0.000 0.000 0.304 217 A C 1.039 178.674 177.584 0.086 0.000 1.064 217 A CA 0.659 52.793 52.037 0.162 0.000 0.727 217 A CB 1.184 20.340 19.000 0.260 0.000 1.284 217 A HN 0.841 nan 8.150 nan 0.000 0.415 218 S N 0.718 116.446 115.700 0.048 0.000 2.641 218 S HA 0.291 4.762 4.470 0.000 0.000 0.239 218 S C 1.116 175.672 174.600 -0.073 0.000 0.972 218 S CA 1.028 59.226 58.200 -0.003 0.000 0.954 218 S CB -1.138 62.060 63.200 -0.004 0.000 0.767 218 S HN 2.221 nan 8.310 nan 0.000 0.539 219 G N 2.415 111.145 108.800 -0.118 0.000 3.222 219 G HA2 -0.191 3.769 3.960 0.000 0.000 0.685 219 G HA3 -0.191 3.769 3.960 0.000 0.000 0.685 219 G C -3.051 171.619 174.900 -0.383 0.000 1.498 219 G CA -1.205 43.691 45.100 -0.341 0.000 1.195 219 G HN 0.206 nan 8.290 nan 0.000 0.602 220 P HA 0.214 nan 4.420 nan 0.000 0.266 220 P C 1.157 178.294 177.300 -0.270 0.000 1.195 220 P CA -0.371 62.481 63.100 -0.414 0.000 0.768 220 P CB 0.962 32.363 31.700 -0.498 0.000 0.838 221 V N 3.549 123.357 119.914 -0.176 0.000 2.426 221 V HA 0.023 4.144 4.120 0.000 0.000 0.242 221 V C 1.132 177.170 176.094 -0.093 0.000 1.036 221 V CA 1.286 63.516 62.300 -0.117 0.000 1.044 221 V CB -0.362 31.412 31.823 -0.083 0.000 0.688 221 V HN 0.419 nan 8.190 nan 0.000 0.462 222 I N 1.155 121.677 120.570 -0.081 0.000 2.404 222 I HA 0.485 4.655 4.170 0.000 0.000 0.293 222 I C -1.116 174.967 176.117 -0.057 0.000 0.992 222 I CA -0.544 60.730 61.300 -0.043 0.000 1.149 222 I CB 1.984 39.983 38.000 -0.002 0.000 1.315 222 I HN 0.076 nan 8.210 nan 0.000 0.446 223 L N 6.134 127.334 121.223 -0.038 0.000 2.406 223 L HA 0.508 4.848 4.340 0.000 0.000 0.272 223 L C -1.168 175.711 176.870 0.014 0.000 0.980 223 L CA -0.051 54.771 54.840 -0.031 0.000 0.831 223 L CB 1.661 43.685 42.059 -0.058 0.000 1.253 223 L HN 0.443 nan 8.230 nan 0.000 0.406 224 D N 5.501 125.917 120.400 0.027 0.000 2.441 224 D HA 0.351 4.991 4.640 0.000 0.000 0.231 224 D C 0.493 176.816 176.300 0.038 0.000 1.073 224 D CA -0.074 53.944 54.000 0.030 0.000 0.850 224 D CB 1.029 41.839 40.800 0.016 0.000 1.062 224 D HN 0.670 nan 8.370 nan 0.000 0.524 225 I N 0.103 120.700 120.570 0.045 0.000 3.936 225 I HA 0.258 4.429 4.170 0.000 0.000 0.330 225 I C 0.741 176.883 176.117 0.041 0.000 1.509 225 I CA -0.593 60.735 61.300 0.047 0.000 1.126 225 I CB 0.537 38.569 38.000 0.054 0.000 1.115 225 I HN -0.014 nan 8.210 nan 0.000 0.424 226 S N 1.837 117.558 115.700 0.035 0.000 2.554 226 S HA 0.094 4.564 4.470 0.000 0.000 0.290 226 S C 0.910 175.524 174.600 0.023 0.000 1.309 226 S CA 0.271 58.488 58.200 0.030 0.000 1.047 226 S CB 0.045 63.251 63.200 0.010 0.000 0.828 226 S HN 0.643 nan 8.310 nan 0.000 0.509 227 R N 0.869 121.386 120.500 0.028 0.000 3.225 227 R HA -0.173 4.167 4.340 0.000 0.000 0.245 227 R C 0.176 176.487 176.300 0.019 0.000 0.928 227 R CA 1.054 57.168 56.100 0.024 0.000 0.632 227 R CB -2.169 28.139 30.300 0.013 0.000 1.038 227 R HN 0.833 nan 8.270 nan 0.000 0.461 228 T N -4.101 110.462 114.554 0.015 0.000 2.807 228 T HA 0.517 4.867 4.350 0.000 0.000 0.277 228 T C 0.759 175.430 174.700 -0.048 0.000 1.006 228 T CA -1.123 60.971 62.100 -0.009 0.000 1.006 228 T CB 1.624 70.486 68.868 -0.010 0.000 1.274 228 T HN 0.219 nan 8.240 nan 0.000 0.569 229 R N -0.372 120.056 120.500 -0.119 0.000 2.468 229 R HA 0.350 4.690 4.340 0.000 0.000 0.280 229 R C 0.073 175.992 176.300 -0.635 0.000 0.963 229 R CA -0.248 55.677 56.100 -0.291 0.000 1.083 229 R CB -0.188 30.010 30.300 -0.170 0.000 1.200 229 R HN 0.581 nan 8.270 nan 0.000 0.541 230 I N 2.265 122.633 120.570 -0.336 0.000 2.741 230 I HA -0.140 4.030 4.170 0.000 0.000 0.288 230 I C 0.718 176.695 176.117 -0.232 0.000 1.192 230 I CA 0.817 61.976 61.300 -0.236 0.000 1.426 230 I CB 0.298 38.264 38.000 -0.056 0.000 1.367 230 I HN 0.151 nan 8.210 nan 0.000 0.563 231 H N 4.013 123.095 119.070 0.021 0.000 2.649 231 H HA 0.309 4.865 4.556 0.000 0.000 0.258 231 H C -0.274 175.060 175.328 0.010 0.000 1.165 231 H CA -0.226 55.830 56.048 0.014 0.000 1.006 231 H CB 0.468 30.239 29.762 0.014 0.000 1.743 231 H HN 0.679 nan 8.280 nan 0.000 0.609 232 S N -0.284 115.479 115.700 0.105 0.000 2.622 232 S HA 0.520 4.990 4.470 0.000 0.000 0.275 232 S C -1.571 173.060 174.600 0.051 0.000 1.112 232 S CA -0.932 57.307 58.200 0.066 0.000 0.837 232 S CB 1.301 64.539 63.200 0.062 0.000 1.082 232 S HN 0.053 nan 8.310 nan 0.000 0.456 233 L N 1.121 122.372 121.223 0.047 0.000 2.323 233 L HA 0.700 5.040 4.340 0.000 0.000 0.265 233 L C -2.416 174.491 176.870 0.060 0.000 1.012 233 L CA -2.394 52.483 54.840 0.061 0.000 0.820 233 L CB 1.707 43.806 42.059 0.067 0.000 1.334 233 L HN 0.522 nan 8.230 nan 0.000 0.427 234 P HA 0.038 nan 4.420 nan 0.000 0.267 234 P C 0.261 177.606 177.300 0.075 0.000 1.200 234 P CA -0.081 63.049 63.100 0.051 0.000 0.772 234 P CB 0.670 32.366 31.700 -0.006 0.000 0.855 235 S N 1.196 116.964 115.700 0.113 0.000 2.383 235 S HA -0.100 4.370 4.470 0.000 0.000 0.227 235 S C 0.730 175.449 174.600 0.198 0.000 1.026 235 S CA 0.817 59.103 58.200 0.144 0.000 0.981 235 S CB -0.906 62.389 63.200 0.158 0.000 0.818 235 S HN 0.618 nan 8.310 nan 0.000 0.472 236 Y N -0.616 119.745 120.300 0.102 0.000 2.602 236 Y HA 0.781 5.331 4.550 0.000 0.000 0.330 236 Y C 1.168 177.166 175.900 0.163 0.000 1.114 236 Y CA -0.891 57.270 58.100 0.101 0.000 1.182 236 Y CB 1.020 39.532 38.460 0.086 0.000 1.305 236 Y HN 0.251 nan 8.280 nan 0.000 0.502 237 G N 0.548 109.363 108.800 0.026 0.000 2.254 237 G HA2 -0.248 3.713 3.960 0.000 0.000 0.225 237 G HA3 -0.248 3.713 3.960 0.000 0.000 0.225 237 G C 0.259 175.049 174.900 -0.184 0.000 1.003 237 G CA 0.150 45.211 45.100 -0.064 0.000 0.622 237 G HN 0.702 nan 8.290 nan 0.000 0.507 238 L N 2.132 123.283 121.223 -0.121 0.000 2.783 238 L HA 0.256 4.596 4.340 0.000 0.000 0.236 238 L C 2.042 178.854 176.870 -0.096 0.000 1.225 238 L CA 0.246 54.983 54.840 -0.171 0.000 1.026 238 L CB 0.081 42.074 42.059 -0.109 0.000 1.314 238 L HN 0.346 nan 8.230 nan 0.000 0.489 239 E N -0.051 120.113 120.200 -0.060 0.000 2.338 239 E HA -0.182 4.168 4.350 0.000 0.000 0.197 239 E C 0.458 177.031 176.600 -0.046 0.000 1.007 239 E CA 0.989 57.372 56.400 -0.029 0.000 0.849 239 E CB -0.240 29.462 29.700 0.004 0.000 0.774 239 E HN 0.650 nan 8.360 nan 0.000 0.506 240 N N 0.363 119.015 118.700 -0.080 0.000 2.187 240 N HA 0.154 4.895 4.740 0.000 0.000 0.212 240 N C -0.017 175.441 175.510 -0.086 0.000 1.152 240 N CA -0.237 52.767 53.050 -0.076 0.000 0.872 240 N CB 0.710 39.148 38.487 -0.081 0.000 1.025 240 N HN -0.011 nan 8.380 nan 0.000 0.514 241 L N 1.754 122.917 121.223 -0.100 0.000 2.700 241 L HA -0.032 4.308 4.340 0.000 0.000 0.272 241 L C 0.730 177.571 176.870 -0.049 0.000 1.176 241 L CA 0.698 55.484 54.840 -0.090 0.000 0.961 241 L CB 0.488 42.494 42.059 -0.088 0.000 1.249 241 L HN 0.179 nan 8.230 nan 0.000 0.487 242 K N 3.498 123.874 120.400 -0.039 0.000 2.370 242 K HA 0.193 4.513 4.320 0.000 0.000 0.194 242 K C 0.083 176.685 176.600 0.003 0.000 1.070 242 K CA 0.387 56.664 56.287 -0.016 0.000 0.998 242 K CB 0.721 33.210 32.500 -0.019 0.000 0.911 242 K HN 0.423 nan 8.250 nan 0.000 0.533 243 K N 0.790 121.191 120.400 0.002 0.000 2.513 243 K HA 0.313 4.633 4.320 0.000 0.000 0.251 243 K C -1.875 174.748 176.600 0.039 0.000 0.939 243 K CA -0.636 55.668 56.287 0.029 0.000 0.793 243 K CB 1.516 34.026 32.500 0.017 0.000 1.241 243 K HN -0.125 nan 8.250 nan 0.000 0.431 244 L N 4.176 125.457 121.223 0.097 0.000 2.343 244 L HA 0.503 4.843 4.340 0.000 0.000 0.278 244 L C -1.163 175.805 176.870 0.164 0.000 0.996 244 L CA -0.269 54.636 54.840 0.109 0.000 0.831 244 L CB 1.249 43.364 42.059 0.093 0.000 1.232 244 L HN 0.525 nan 8.230 nan 0.000 0.413 245 R N 4.716 125.273 120.500 0.096 0.000 2.207 245 R HA 0.716 5.056 4.340 0.000 0.000 0.334 245 R C -0.235 176.123 176.300 0.096 0.000 1.013 245 R CA 0.204 56.351 56.100 0.080 0.000 0.858 245 R CB 1.490 31.807 30.300 0.028 0.000 1.094 245 R HN 0.891 nan 8.270 nan 0.000 0.457 246 A N 2.610 125.512 122.820 0.138 0.000 2.290 246 A HA 0.186 4.506 4.320 0.000 0.000 0.204 246 A C 1.398 179.043 177.584 0.101 0.000 2.001 246 A CA -0.192 51.923 52.037 0.131 0.000 1.643 246 A CB -0.013 19.096 19.000 0.181 0.000 1.293 246 A HN 0.459 nan 8.150 nan 0.000 0.474 247 R N -0.092 120.483 120.500 0.126 0.000 2.140 247 R HA 0.336 4.676 4.340 0.000 0.000 0.213 247 R C 0.287 176.601 176.300 0.023 0.000 1.059 247 R CA 1.419 57.563 56.100 0.073 0.000 1.000 247 R CB -0.123 30.225 30.300 0.081 0.000 0.910 247 R HN 0.533 nan 8.270 nan 0.000 0.455 248 S N -2.086 113.615 115.700 0.001 0.000 2.851 248 S HA 0.529 4.999 4.470 0.000 0.000 0.317 248 S C -0.849 173.631 174.600 -0.201 0.000 1.144 248 S CA -0.737 57.374 58.200 -0.149 0.000 0.862 248 S CB 1.953 64.987 63.200 -0.277 0.000 1.259 248 S HN 0.060 nan 8.310 nan 0.000 0.564 249 T N 1.309 115.680 114.554 -0.305 0.000 2.895 249 T HA 0.673 5.023 4.350 0.000 0.000 0.283 249 T C -1.510 172.938 174.700 -0.419 0.000 1.014 249 T CA -0.113 61.862 62.100 -0.208 0.000 1.037 249 T CB 0.392 69.195 68.868 -0.107 0.000 1.006 249 T HN 0.413 nan 8.240 nan 0.000 0.468 250 Y N 1.705 122.001 120.300 -0.007 0.000 2.570 250 Y HA 0.500 5.050 4.550 0.000 0.000 0.345 250 Y C 1.073 176.967 175.900 -0.010 0.000 1.014 250 Y CA -0.710 57.386 58.100 -0.007 0.000 1.063 250 Y CB 1.817 40.274 38.460 -0.004 0.000 1.272 250 Y HN 0.762 nan 8.280 nan 0.000 0.477 251 N N 0.282 119.075 118.700 0.155 0.000 2.587 251 N HA -0.050 4.691 4.740 0.000 0.000 0.341 251 N C -0.459 175.089 175.510 0.062 0.000 0.585 251 N CA 0.088 53.185 53.050 0.078 0.000 1.401 251 N CB 0.101 38.609 38.487 0.036 0.000 1.700 251 N HN 0.571 nan 8.380 nan 0.000 1.698 252 L N 1.176 122.430 121.223 0.051 0.000 3.066 252 L HA 0.498 4.839 4.340 0.000 0.000 0.265 252 L C 0.644 177.545 176.870 0.052 0.000 1.232 252 L CA 0.175 55.038 54.840 0.039 0.000 1.031 252 L CB 0.056 42.127 42.059 0.021 0.000 1.379 252 L HN 0.215 nan 8.230 nan 0.000 0.563 253 K N -0.077 120.378 120.400 0.093 0.000 2.374 253 K HA 0.234 4.554 4.320 0.000 0.000 0.196 253 K C -0.273 176.417 176.600 0.151 0.000 1.023 253 K CA 0.210 56.574 56.287 0.128 0.000 1.103 253 K CB 0.545 33.142 32.500 0.163 0.000 0.848 253 K HN 0.078 nan 8.250 nan 0.000 0.528 254 K N 0.742 121.208 120.400 0.110 0.000 2.571 254 K HA 0.245 4.566 4.320 0.000 0.000 0.252 254 K C -0.119 176.499 176.600 0.030 0.000 0.956 254 K CA -0.218 56.100 56.287 0.051 0.000 0.822 254 K CB 1.882 34.386 32.500 0.006 0.000 1.286 254 K HN -0.123 nan 8.250 nan 0.000 0.439 255 L N 1.730 122.962 121.223 0.015 0.000 2.249 255 L HA 0.068 4.408 4.340 0.000 0.000 0.207 255 L C -0.967 175.904 176.870 0.000 0.000 1.090 255 L CA 0.173 55.018 54.840 0.009 0.000 0.802 255 L CB -0.392 41.672 42.059 0.009 0.000 0.947 255 L HN 0.410 nan 8.230 nan 0.000 0.453 256 P HA -0.049 nan 4.420 nan 0.000 0.269 256 P C 0.271 177.556 177.300 -0.025 0.000 1.376 256 P CA 0.687 63.779 63.100 -0.014 0.000 0.775 256 P CB -0.354 31.335 31.700 -0.020 0.000 1.345 257 T N 0.329 114.871 114.554 -0.021 0.000 3.802 257 T HA 0.070 4.420 4.350 0.000 0.000 0.243 257 T C 0.333 175.019 174.700 -0.023 0.000 0.934 257 T CA 0.416 62.500 62.100 -0.027 0.000 0.931 257 T CB -0.578 68.284 68.868 -0.010 0.000 1.167 257 T HN -0.038 nan 8.240 nan 0.000 0.655 258 L N 1.491 122.704 121.223 -0.016 0.000 2.475 258 L HA 0.442 4.782 4.340 0.000 0.000 0.253 258 L C -0.269 176.602 176.870 0.003 0.000 1.483 258 L CA -0.400 54.436 54.840 -0.007 0.000 0.869 258 L CB 0.585 42.645 42.059 0.001 0.000 1.086 258 L HN 0.061 nan 8.230 nan 0.000 0.514 259 E N 0.000 120.199 120.200 -0.002 0.000 2.725 259 E HA 0.000 4.350 4.350 0.000 0.000 0.291 259 E CA 0.000 56.404 56.400 0.007 0.000 0.976 259 E CB 0.000 29.695 29.700 -0.008 0.000 0.812 259 E HN 0.000 nan 8.360 nan 0.000 0.440