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 1pz0_1_A DATA FIRST_RESID 2 DATA SEQUENCE KKAKLGKSDL QVFPIGLGTN AVGGHNLYPN LNEETGKELV REAIRNGVTX DATA SEQUENCE LDTAYIYGIG RSEELIGEVL REFNREDVVI ATKAAHRKQG NDFVFDNSPD DATA SEQUENCE FLKKSVDESL KRLNTDYIDL FYIHFPDEHT PKDEAVNALN EXKKAGKIRS DATA SEQUENCE IGVSNFSLEQ LKEANKDGLV DVLQGEYNLL NREAEKTFFP YTKEHNISFI DATA SEQUENCE PYFPLVSGLL AGKYTEDTTF PEGDLRNEQE HFKGERFKEN IRKVNKLAPI DATA SEQUENCE AEKHNVDIPH IVLAWYLARP EIDILIPGAK RADQLIDNIK TADVTLSQED DATA SEQUENCE ISFIDKLFAP G VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.708 176.600 0.179 0.000 0.988 2 K CA 0.000 56.394 56.287 0.178 0.000 0.838 2 K CB 0.000 32.564 32.500 0.106 0.000 1.064 3 K N 0.626 121.071 120.400 0.076 0.000 2.553 3 K HA 0.708 5.028 4.320 0.001 0.000 0.250 3 K C -1.602 175.006 176.600 0.012 0.000 0.953 3 K CA -0.308 56.015 56.287 0.060 0.000 0.800 3 K CB 1.955 34.491 32.500 0.061 0.000 1.243 3 K HN 0.306 nan 8.250 nan 0.000 0.435 4 A N 2.661 125.480 122.820 -0.003 0.000 2.342 4 A HA 0.508 4.829 4.320 0.001 0.000 0.323 4 A C -0.487 177.090 177.584 -0.012 0.000 1.125 4 A CA -0.687 51.337 52.037 -0.021 0.000 0.785 4 A CB 0.967 19.941 19.000 -0.045 0.000 1.221 4 A HN 0.603 nan 8.150 nan 0.000 0.463 5 K N 2.723 123.113 120.400 -0.016 0.000 2.297 5 K HA 0.435 4.755 4.320 0.001 0.000 0.286 5 K C -0.977 175.610 176.600 -0.022 0.000 1.053 5 K CA -0.291 55.987 56.287 -0.015 0.000 0.940 5 K CB 0.322 32.811 32.500 -0.017 0.000 1.019 5 K HN 0.690 nan 8.250 nan 0.000 0.475 6 L N 5.954 127.165 121.223 -0.021 0.000 2.401 6 L HA 0.158 4.499 4.340 0.001 0.000 0.283 6 L C 1.171 178.022 176.870 -0.032 0.000 1.151 6 L CA 0.131 54.955 54.840 -0.027 0.000 0.942 6 L CB -0.325 41.716 42.059 -0.029 0.000 1.283 6 L HN 1.161 nan 8.230 nan 0.000 0.442 7 G N 3.215 111.997 108.800 -0.030 0.000 2.634 7 G HA2 -0.394 3.566 3.960 0.001 0.000 0.309 7 G HA3 -0.394 3.566 3.960 0.001 0.000 0.309 7 G C 0.822 175.706 174.900 -0.027 0.000 1.265 7 G CA 0.482 45.565 45.100 -0.027 0.000 0.998 7 G HN 0.658 nan 8.290 nan 0.000 0.551 8 K N 1.258 121.643 120.400 -0.025 0.000 2.439 8 K HA 0.176 4.496 4.320 0.001 0.000 0.197 8 K C 1.886 178.470 176.600 -0.028 0.000 1.041 8 K CA 0.847 57.120 56.287 -0.023 0.000 0.970 8 K CB -0.111 32.379 32.500 -0.016 0.000 0.773 8 K HN 0.641 nan 8.250 nan 0.000 0.479 9 S N 0.342 116.022 115.700 -0.034 0.000 2.655 9 S HA 0.104 4.574 4.470 0.001 0.000 0.265 9 S C 0.336 174.921 174.600 -0.025 0.000 1.240 9 S CA -0.721 57.459 58.200 -0.034 0.000 0.986 9 S CB 0.961 64.135 63.200 -0.043 0.000 0.985 9 S HN 0.007 nan 8.310 nan 0.000 0.562 10 D N 0.454 120.841 120.400 -0.022 0.000 2.395 10 D HA 0.250 4.890 4.640 0.001 0.000 0.226 10 D C -0.316 175.979 176.300 -0.007 0.000 1.146 10 D CA 0.085 54.075 54.000 -0.016 0.000 0.830 10 D CB -0.092 40.697 40.800 -0.019 0.000 0.958 10 D HN 0.421 nan 8.370 nan 0.000 0.501 11 L N 1.491 122.709 121.223 -0.007 0.000 2.313 11 L HA 0.173 4.513 4.340 0.001 0.000 0.282 11 L C 0.459 177.333 176.870 0.006 0.000 1.092 11 L CA -0.217 54.626 54.840 0.004 0.000 0.831 11 L CB 0.761 42.820 42.059 -0.001 0.000 1.159 11 L HN -0.308 nan 8.230 nan 0.000 0.442 12 Q N 4.524 124.335 119.800 0.018 0.000 2.348 12 Q HA 0.523 4.863 4.340 0.001 0.000 0.265 12 Q C -0.589 175.436 176.000 0.041 0.000 0.998 12 Q CA -0.376 55.441 55.803 0.023 0.000 0.831 12 Q CB 2.545 31.298 28.738 0.025 0.000 1.251 12 Q HN 0.541 nan 8.270 nan 0.000 0.456 13 V N -0.498 119.442 119.914 0.044 0.000 3.007 13 V HA 0.597 4.717 4.120 0.001 0.000 0.311 13 V C -0.489 175.668 176.094 0.105 0.000 1.120 13 V CA -1.305 61.041 62.300 0.076 0.000 0.980 13 V CB 1.870 33.727 31.823 0.056 0.000 1.033 13 V HN 0.557 nan 8.190 nan 0.000 0.429 14 F N 6.383 126.332 119.950 -0.001 0.000 2.538 14 F HA 0.469 4.997 4.527 0.001 0.000 0.371 14 F C -1.069 174.736 175.800 0.008 0.000 1.087 14 F CA -1.775 56.226 58.000 0.002 0.000 1.250 14 F CB 1.248 40.247 39.000 -0.001 0.000 1.110 14 F HN 0.518 nan 8.300 nan 0.000 0.570 15 P HA -0.156 nan 4.420 nan 0.000 0.227 15 P C -0.079 177.039 177.300 -0.303 0.000 1.145 15 P CA 1.255 64.111 63.100 -0.406 0.000 0.769 15 P CB -0.073 31.375 31.700 -0.420 0.000 0.769 16 I N 0.007 120.390 120.570 -0.312 0.000 2.411 16 I HA 0.358 4.528 4.170 0.001 0.000 0.284 16 I C 1.008 177.226 176.117 0.169 0.000 1.012 16 I CA -0.820 60.486 61.300 0.010 0.000 1.119 16 I CB 1.130 39.204 38.000 0.124 0.000 1.261 16 I HN -0.188 nan 8.210 nan 0.000 0.448 17 G N 5.461 114.321 108.800 0.098 0.000 2.531 17 G HA2 0.629 4.590 3.960 0.001 0.000 0.313 17 G HA3 0.629 4.590 3.960 0.001 0.000 0.313 17 G C -1.281 173.663 174.900 0.073 0.000 1.238 17 G CA -0.464 44.690 45.100 0.090 0.000 0.994 17 G HN 0.408 nan 8.290 nan 0.000 0.493 18 L N 0.182 121.433 121.223 0.048 0.000 2.341 18 L HA 0.741 5.081 4.340 0.001 0.000 0.278 18 L C 0.456 177.343 176.870 0.030 0.000 1.005 18 L CA -0.430 54.430 54.840 0.033 0.000 0.818 18 L CB 1.676 43.742 42.059 0.013 0.000 1.259 18 L HN 0.621 nan 8.230 nan 0.000 0.418 19 G N 1.420 110.239 108.800 0.031 0.000 2.325 19 G HA2 0.427 4.387 3.960 0.001 0.000 0.298 19 G HA3 0.427 4.387 3.960 0.001 0.000 0.298 19 G C 0.343 175.246 174.900 0.006 0.000 1.134 19 G CA 0.242 45.367 45.100 0.041 0.000 0.876 19 G HN 0.771 nan 8.290 nan 0.000 0.452 20 T N -0.747 113.830 114.554 0.039 0.000 3.248 20 T HA 0.059 4.410 4.350 0.001 0.000 0.271 20 T C 1.349 175.910 174.700 -0.233 0.000 1.005 20 T CA -0.071 62.013 62.100 -0.028 0.000 0.902 20 T CB -0.496 68.405 68.868 0.056 0.000 1.102 20 T HN 0.597 nan 8.240 nan 0.000 0.548 21 N N 1.509 119.851 118.700 -0.597 0.000 2.453 21 N HA 0.036 4.777 4.740 0.001 0.000 0.183 21 N C 1.622 176.930 175.510 -0.336 0.000 1.041 21 N CA 0.731 53.122 53.050 -1.099 0.000 0.900 21 N CB -0.154 37.712 38.487 -1.034 0.000 0.961 21 N HN 0.452 nan 8.380 nan 0.000 0.443 22 A N 0.177 122.857 122.820 -0.234 0.000 2.423 22 A HA 0.313 4.633 4.320 0.001 0.000 0.246 22 A C 0.177 177.627 177.584 -0.224 0.000 1.278 22 A CA -0.336 51.529 52.037 -0.287 0.000 0.903 22 A CB 0.347 19.053 19.000 -0.491 0.000 0.997 22 A HN 0.141 nan 8.150 nan 0.000 0.510 23 V N 0.622 120.430 119.914 -0.176 0.000 2.259 23 V HA 0.525 4.645 4.120 0.001 0.000 0.267 23 V C 1.271 177.273 176.094 -0.153 0.000 1.051 23 V CA 0.549 62.771 62.300 -0.130 0.000 0.830 23 V CB -0.111 31.669 31.823 -0.071 0.000 1.080 23 V HN 0.943 nan 8.190 nan 0.000 0.467 24 G N 4.017 112.662 108.800 -0.260 0.000 2.148 24 G HA2 -0.204 3.757 3.960 0.001 0.000 0.254 24 G HA3 -0.204 3.757 3.960 0.001 0.000 0.254 24 G C 0.681 175.269 174.900 -0.521 0.000 0.981 24 G CA -0.050 44.788 45.100 -0.438 0.000 0.670 24 G HN 1.217 nan 8.290 nan 0.000 0.528 25 G N -0.071 108.519 108.800 -0.350 0.000 3.343 25 G HA2 0.470 4.431 3.960 0.001 0.000 0.264 25 G HA3 0.470 4.431 3.960 0.001 0.000 0.264 25 G C 0.932 175.756 174.900 -0.125 0.000 0.884 25 G CA 0.251 45.244 45.100 -0.179 0.000 1.916 25 G HN 0.524 nan 8.290 nan 0.000 0.618 26 H N 1.600 120.694 119.070 0.040 0.000 2.421 26 H HA -0.129 4.427 4.556 0.001 0.000 0.298 26 H C 2.216 177.555 175.328 0.018 0.000 1.087 26 H CA 1.516 57.589 56.048 0.040 0.000 1.330 26 H CB 0.153 29.930 29.762 0.025 0.000 1.388 26 H HN 0.611 nan 8.280 nan 0.000 0.526 27 N N 1.158 119.912 118.700 0.090 0.000 2.512 27 N HA -0.076 4.665 4.740 0.001 0.000 0.183 27 N C 1.617 177.105 175.510 -0.035 0.000 1.073 27 N CA 0.492 53.564 53.050 0.036 0.000 0.911 27 N CB -0.404 38.101 38.487 0.030 0.000 0.964 27 N HN 0.354 nan 8.380 nan 0.000 0.447 28 L N -1.935 119.233 121.223 -0.092 0.000 2.537 28 L HA 0.291 4.631 4.340 0.001 0.000 0.224 28 L C -0.215 176.373 176.870 -0.470 0.000 1.065 28 L CA 0.167 54.826 54.840 -0.302 0.000 0.860 28 L CB 0.115 41.935 42.059 -0.400 0.000 1.086 28 L HN -0.073 nan 8.230 nan 0.000 0.482 29 Y N 0.214 120.496 120.300 -0.029 0.000 2.492 29 Y HA 0.469 5.020 4.550 0.001 0.000 0.346 29 Y C -2.489 173.431 175.900 0.032 0.000 0.997 29 Y CA -2.646 55.447 58.100 -0.013 0.000 1.025 29 Y CB 1.609 40.044 38.460 -0.042 0.000 1.263 29 Y HN -0.229 nan 8.280 nan 0.000 0.454 30 P HA 0.222 nan 4.420 nan 0.000 0.293 30 P C -0.803 176.575 177.300 0.130 0.000 1.291 30 P CA -0.445 62.738 63.100 0.137 0.000 0.867 30 P CB 1.332 33.085 31.700 0.088 0.000 1.074 31 N N 0.098 118.865 118.700 0.112 0.000 2.783 31 N HA -0.131 4.609 4.740 0.001 0.000 0.247 31 N C -0.431 175.135 175.510 0.093 0.000 1.089 31 N CA 0.603 53.703 53.050 0.084 0.000 0.690 31 N CB -1.860 36.661 38.487 0.057 0.000 0.991 31 N HN 0.518 nan 8.380 nan 0.000 0.552 32 L N 0.661 121.981 121.223 0.161 0.000 2.349 32 L HA 0.229 4.569 4.340 0.001 0.000 0.275 32 L C 1.068 178.021 176.870 0.139 0.000 1.115 32 L CA -0.215 54.694 54.840 0.115 0.000 0.820 32 L CB 0.744 42.848 42.059 0.076 0.000 1.135 32 L HN 0.117 nan 8.230 nan 0.000 0.445 33 N N 2.601 121.338 118.700 0.063 0.000 2.437 33 N HA 0.088 4.829 4.740 0.001 0.000 0.259 33 N C 0.542 176.084 175.510 0.054 0.000 0.983 33 N CA -0.220 52.865 53.050 0.060 0.000 0.937 33 N CB 1.363 39.866 38.487 0.026 0.000 1.122 33 N HN 0.612 nan 8.380 nan 0.000 0.499 34 E N 2.043 122.296 120.200 0.089 0.000 2.110 34 E HA -0.153 4.197 4.350 0.001 0.000 0.193 34 E C 0.621 177.241 176.600 0.034 0.000 0.988 34 E CA 0.914 57.355 56.400 0.068 0.000 0.804 34 E CB 0.324 30.089 29.700 0.107 0.000 0.745 34 E HN 0.625 nan 8.360 nan 0.000 0.458 35 E N 0.344 120.564 120.200 0.033 0.000 2.153 35 E HA -0.116 4.234 4.350 0.001 0.000 0.194 35 E C 2.136 178.745 176.600 0.015 0.000 0.988 35 E CA 1.048 57.462 56.400 0.024 0.000 0.811 35 E CB -0.251 29.462 29.700 0.021 0.000 0.746 35 E HN 0.224 nan 8.360 nan 0.000 0.466 36 T N 0.103 114.662 114.554 0.008 0.000 2.777 36 T HA -0.090 4.261 4.350 0.001 0.000 0.266 36 T C 1.862 176.553 174.700 -0.015 0.000 1.040 36 T CA 1.326 63.423 62.100 -0.004 0.000 1.141 36 T CB -0.450 68.410 68.868 -0.013 0.000 0.868 36 T HN 0.349 nan 8.240 nan 0.000 0.444 37 G N 1.798 110.585 108.800 -0.021 0.000 2.421 37 G HA2 -0.201 3.760 3.960 0.001 0.000 0.216 37 G HA3 -0.201 3.760 3.960 0.001 0.000 0.216 37 G C 1.606 176.498 174.900 -0.014 0.000 1.171 37 G CA 0.629 45.707 45.100 -0.036 0.000 0.775 37 G HN 0.427 nan 8.290 nan 0.000 0.543 38 K N 0.088 120.491 120.400 0.005 0.000 2.057 38 K HA -0.081 4.239 4.320 0.001 0.000 0.207 38 K C 2.368 178.986 176.600 0.031 0.000 1.049 38 K CA 1.302 57.602 56.287 0.023 0.000 0.931 38 K CB -0.081 32.438 32.500 0.033 0.000 0.714 38 K HN 0.268 nan 8.250 nan 0.000 0.440 39 E N 1.439 121.653 120.200 0.024 0.000 2.153 39 E HA -0.171 4.179 4.350 0.001 0.000 0.194 39 E C 1.777 178.389 176.600 0.021 0.000 0.988 39 E CA 0.655 57.073 56.400 0.029 0.000 0.811 39 E CB -0.098 29.614 29.700 0.019 0.000 0.746 39 E HN 0.184 nan 8.360 nan 0.000 0.466 40 L N -0.554 120.670 121.223 0.002 0.000 2.027 40 L HA -0.069 4.272 4.340 0.001 0.000 0.206 40 L C 2.132 178.995 176.870 -0.012 0.000 1.074 40 L CA 1.486 56.321 54.840 -0.009 0.000 0.745 40 L CB -0.738 41.305 42.059 -0.027 0.000 0.898 40 L HN 0.067 nan 8.230 nan 0.000 0.433 41 V N 0.527 120.433 119.914 -0.012 0.000 2.287 41 V HA -0.304 3.816 4.120 0.001 0.000 0.248 41 V C 2.865 178.933 176.094 -0.043 0.000 1.053 41 V CA 2.259 64.542 62.300 -0.029 0.000 1.027 41 V CB -0.844 30.970 31.823 -0.016 0.000 0.646 41 V HN 0.585 nan 8.190 nan 0.000 0.447 42 R N -0.188 120.330 120.500 0.031 0.000 2.083 42 R HA -0.198 4.143 4.340 0.001 0.000 0.237 42 R C 2.402 178.749 176.300 0.079 0.000 1.137 42 R CA 1.857 58.035 56.100 0.130 0.000 0.951 42 R CB -0.265 30.147 30.300 0.185 0.000 0.851 42 R HN 0.475 nan 8.270 nan 0.000 0.434 43 E N 0.342 120.568 120.200 0.044 0.000 2.058 43 E HA -0.209 4.142 4.350 0.001 0.000 0.194 43 E C 1.917 178.502 176.600 -0.025 0.000 0.997 43 E CA 1.382 57.796 56.400 0.023 0.000 0.801 43 E CB -0.376 29.332 29.700 0.014 0.000 0.746 43 E HN 0.480 nan 8.360 nan 0.000 0.450 44 A N 1.490 124.279 122.820 -0.051 0.000 1.869 44 A HA -0.232 4.089 4.320 0.001 0.000 0.218 44 A C 2.374 179.872 177.584 -0.143 0.000 1.203 44 A CA 1.937 53.928 52.037 -0.077 0.000 0.638 44 A CB -0.966 17.992 19.000 -0.068 0.000 0.831 44 A HN 0.243 nan 8.150 nan 0.000 0.450 45 I N -1.305 119.115 120.570 -0.251 0.000 2.264 45 I HA -0.281 3.889 4.170 0.001 0.000 0.248 45 I C 2.812 178.774 176.117 -0.258 0.000 1.111 45 I CA 1.504 62.557 61.300 -0.411 0.000 1.382 45 I CB -0.408 36.981 38.000 -1.018 0.000 1.060 45 I HN 0.313 nan 8.210 nan 0.000 0.418 46 R N 0.836 121.273 120.500 -0.106 0.000 2.073 46 R HA -0.114 4.226 4.340 0.001 0.000 0.234 46 R C 1.452 177.734 176.300 -0.031 0.000 1.134 46 R CA 1.266 57.393 56.100 0.045 0.000 0.952 46 R CB -0.262 30.100 30.300 0.104 0.000 0.850 46 R HN 0.412 nan 8.270 nan 0.000 0.433 47 N N -0.263 118.394 118.700 -0.072 0.000 2.421 47 N HA -0.004 4.737 4.740 0.001 0.000 0.201 47 N C 0.644 176.021 175.510 -0.222 0.000 1.198 47 N CA 1.003 53.986 53.050 -0.110 0.000 0.838 47 N CB 1.008 39.447 38.487 -0.080 0.000 1.011 47 N HN 0.467 nan 8.380 nan 0.000 0.463 48 G N -0.285 108.377 108.800 -0.230 0.000 2.157 48 G HA2 -0.266 3.695 3.960 0.001 0.000 0.248 48 G HA3 -0.266 3.695 3.960 0.001 0.000 0.248 48 G C 0.082 174.738 174.900 -0.407 0.000 0.979 48 G CA -0.088 44.800 45.100 -0.353 0.000 0.650 48 G HN 0.200 nan 8.290 nan 0.000 0.529 49 V N 1.871 121.641 119.914 -0.240 0.000 2.637 49 V HA 0.476 4.596 4.120 0.001 0.000 0.296 49 V C 1.212 177.278 176.094 -0.046 0.000 1.046 49 V CA 0.799 63.058 62.300 -0.069 0.000 1.066 49 V CB 1.226 33.040 31.823 -0.016 0.000 0.968 49 V HN 0.386 nan 8.190 nan 0.000 0.483 53 D N 2.116 122.517 120.400 0.002 0.000 2.373 53 D HA 0.449 5.090 4.640 0.001 0.000 0.227 53 D C -0.702 175.604 176.300 0.010 0.000 1.091 53 D CA 0.242 54.228 54.000 -0.025 0.000 0.840 53 D CB 2.039 42.815 40.800 -0.041 0.000 1.060 53 D HN 0.526 nan 8.370 nan 0.000 0.502 54 T N 1.398 115.903 114.554 -0.081 0.000 2.676 54 T HA 0.845 5.195 4.350 0.001 0.000 0.269 54 T C -1.551 172.851 174.700 -0.497 0.000 0.952 54 T CA -0.261 61.783 62.100 -0.094 0.000 1.040 54 T CB 1.463 70.334 68.868 0.004 0.000 1.352 54 T HN 0.548 nan 8.240 nan 0.000 0.554 55 A N -0.401 122.061 122.820 -0.598 0.000 2.567 55 A HA 0.521 4.841 4.320 0.001 0.000 0.291 55 A C -0.344 177.077 177.584 -0.271 0.000 1.048 55 A CA -0.273 51.423 52.037 -0.568 0.000 0.661 55 A CB -0.136 18.329 19.000 -0.893 0.000 1.288 55 A HN 0.971 nan 8.150 nan 0.000 0.424 56 Y N 1.347 121.540 120.300 -0.179 0.000 2.181 56 Y HA -0.139 4.411 4.550 0.001 0.000 0.288 56 Y C 1.712 177.538 175.900 -0.122 0.000 1.146 56 Y CA 2.772 60.826 58.100 -0.076 0.000 1.164 56 Y CB -0.073 38.396 38.460 0.015 0.000 0.982 56 Y HN 0.631 nan 8.280 nan 0.000 0.515 57 I N -0.117 120.236 120.570 -0.362 0.000 2.454 57 I HA -0.261 3.910 4.170 0.001 0.000 0.254 57 I C 0.075 176.044 176.117 -0.247 0.000 1.156 57 I CA 0.712 61.666 61.300 -0.577 0.000 1.433 57 I CB -0.907 36.591 38.000 -0.836 0.000 1.082 57 I HN 0.096 nan 8.210 nan 0.000 0.432 58 Y N 2.141 122.286 120.300 -0.259 0.000 2.683 58 Y HA 0.362 4.912 4.550 0.001 0.000 0.355 58 Y C 1.667 177.449 175.900 -0.196 0.000 1.199 58 Y CA -0.469 57.524 58.100 -0.178 0.000 1.654 58 Y CB -0.911 37.480 38.460 -0.114 0.000 1.361 58 Y HN 0.316 nan 8.280 nan 0.000 0.493 59 G N 3.881 112.656 108.800 -0.043 0.000 2.160 59 G HA2 -0.277 3.683 3.960 0.001 0.000 0.251 59 G HA3 -0.277 3.683 3.960 0.001 0.000 0.251 59 G C 0.334 175.162 174.900 -0.120 0.000 1.008 59 G CA -0.067 45.001 45.100 -0.054 0.000 0.724 59 G HN 0.666 nan 8.290 nan 0.000 0.514 60 I N -2.016 118.356 120.570 -0.331 0.000 6.532 60 I HA -0.277 3.893 4.170 0.001 0.000 0.126 60 I C 1.843 177.718 176.117 -0.403 0.000 1.811 60 I CA 2.048 62.984 61.300 -0.606 0.000 2.115 60 I CB -2.117 35.769 38.000 -0.190 0.000 3.474 60 I HN 2.005 nan 8.210 nan 0.000 0.192 61 G N 0.423 109.042 108.800 -0.302 0.000 2.254 61 G HA2 -0.377 3.583 3.960 0.001 0.000 0.225 61 G HA3 -0.377 3.583 3.960 0.001 0.000 0.225 61 G C 0.986 175.896 174.900 0.017 0.000 1.003 61 G CA 0.492 45.580 45.100 -0.020 0.000 0.622 61 G HN 0.440 nan 8.290 nan 0.000 0.507 62 R N 1.824 122.327 120.500 0.006 0.000 2.127 62 R HA 0.062 4.403 4.340 0.001 0.000 0.238 62 R C 2.688 179.002 176.300 0.023 0.000 1.134 62 R CA 2.599 58.721 56.100 0.038 0.000 0.975 62 R CB -0.848 29.496 30.300 0.074 0.000 0.865 62 R HN 0.515 nan 8.270 nan 0.000 0.447 63 S N 0.007 115.717 115.700 0.017 0.000 2.356 63 S HA -0.138 4.333 4.470 0.001 0.000 0.223 63 S C 1.566 176.189 174.600 0.039 0.000 1.032 63 S CA 1.517 59.739 58.200 0.036 0.000 1.005 63 S CB -0.160 63.118 63.200 0.130 0.000 0.867 63 S HN 0.514 nan 8.310 nan 0.000 0.449 64 E N 0.442 120.664 120.200 0.038 0.000 2.106 64 E HA -0.133 4.217 4.350 0.001 0.000 0.192 64 E C 2.184 178.804 176.600 0.034 0.000 0.984 64 E CA 1.181 57.601 56.400 0.033 0.000 0.806 64 E CB -0.124 29.602 29.700 0.043 0.000 0.750 64 E HN 0.663 nan 8.360 nan 0.000 0.458 65 E N 0.856 121.081 120.200 0.041 0.000 2.031 65 E HA -0.167 4.183 4.350 0.001 0.000 0.193 65 E C 2.283 178.905 176.600 0.037 0.000 0.994 65 E CA 0.835 57.261 56.400 0.042 0.000 0.800 65 E CB -0.116 29.614 29.700 0.050 0.000 0.752 65 E HN 0.235 nan 8.360 nan 0.000 0.447 66 L N 0.805 122.049 121.223 0.034 0.000 2.046 66 L HA -0.201 4.139 4.340 0.001 0.000 0.208 66 L C 2.552 179.439 176.870 0.029 0.000 1.077 66 L CA 1.003 55.862 54.840 0.032 0.000 0.747 66 L CB -0.491 41.581 42.059 0.022 0.000 0.896 66 L HN 0.164 nan 8.230 nan 0.000 0.432 67 I N 0.063 120.646 120.570 0.022 0.000 2.286 67 I HA -0.211 3.959 4.170 0.001 0.000 0.248 67 I C 2.623 178.753 176.117 0.022 0.000 1.115 67 I CA 1.416 62.725 61.300 0.016 0.000 1.392 67 I CB -0.815 37.188 38.000 0.006 0.000 1.065 67 I HN 0.287 nan 8.210 nan 0.000 0.418 68 G N 0.373 109.186 108.800 0.022 0.000 2.422 68 G HA2 -0.202 3.758 3.960 0.001 0.000 0.218 68 G HA3 -0.202 3.758 3.960 0.001 0.000 0.218 68 G C 1.507 176.428 174.900 0.035 0.000 1.146 68 G CA 0.500 45.613 45.100 0.022 0.000 0.769 68 G HN 0.431 nan 8.290 nan 0.000 0.547 69 E N 0.023 120.247 120.200 0.039 0.000 2.047 69 E HA -0.065 4.286 4.350 0.001 0.000 0.191 69 E C 2.687 179.324 176.600 0.062 0.000 0.987 69 E CA 0.892 57.318 56.400 0.043 0.000 0.799 69 E CB -0.190 29.534 29.700 0.040 0.000 0.752 69 E HN 0.279 nan 8.360 nan 0.000 0.449 70 V N 1.547 121.507 119.914 0.077 0.000 2.490 70 V HA -0.219 3.901 4.120 0.001 0.000 0.250 70 V C 2.248 178.466 176.094 0.207 0.000 1.061 70 V CA 1.053 63.433 62.300 0.134 0.000 1.064 70 V CB -0.324 31.575 31.823 0.125 0.000 0.670 70 V HN 0.189 nan 8.190 nan 0.000 0.461 71 L N 0.126 121.431 121.223 0.137 0.000 2.131 71 L HA -0.128 4.212 4.340 0.001 0.000 0.210 71 L C 2.544 179.508 176.870 0.156 0.000 1.092 71 L CA 1.784 56.712 54.840 0.146 0.000 0.759 71 L CB -0.665 41.425 42.059 0.052 0.000 0.903 71 L HN 0.257 nan 8.230 nan 0.000 0.435 72 R N -0.654 119.903 120.500 0.096 0.000 2.200 72 R HA -0.170 4.170 4.340 0.001 0.000 0.234 72 R C 1.889 178.207 176.300 0.029 0.000 1.127 72 R CA 1.339 57.472 56.100 0.055 0.000 0.989 72 R CB -0.306 30.013 30.300 0.031 0.000 0.869 72 R HN 0.512 nan 8.270 nan 0.000 0.459 73 E N -0.610 119.607 120.200 0.028 0.000 2.274 73 E HA -0.042 4.308 4.350 0.001 0.000 0.194 73 E C -0.103 176.259 176.600 -0.397 0.000 0.996 73 E CA 0.615 56.900 56.400 -0.192 0.000 0.840 73 E CB 0.182 29.709 29.700 -0.288 0.000 0.772 73 E HN 0.109 nan 8.360 nan 0.000 0.491 74 F N 0.111 120.061 119.950 -0.001 0.000 2.697 74 F HA 0.321 4.848 4.527 0.001 0.000 0.386 74 F C 0.425 176.229 175.800 0.006 0.000 1.154 74 F CA -1.314 56.687 58.000 0.001 0.000 1.108 74 F CB 0.563 39.562 39.000 -0.002 0.000 1.429 74 F HN -0.295 nan 8.300 nan 0.000 0.509 75 N N 0.884 119.731 118.700 0.245 0.000 2.434 75 N HA 0.199 4.939 4.740 0.001 0.000 0.272 75 N C 0.815 176.405 175.510 0.132 0.000 1.040 75 N CA -0.362 52.773 53.050 0.142 0.000 0.956 75 N CB 1.652 40.205 38.487 0.110 0.000 1.108 75 N HN 0.467 nan 8.380 nan 0.000 0.481 76 R N 2.455 123.021 120.500 0.109 0.000 2.103 76 R HA -0.175 4.165 4.340 0.001 0.000 0.242 76 R C 1.626 178.000 176.300 0.123 0.000 1.142 76 R CA 1.653 57.805 56.100 0.087 0.000 0.960 76 R CB -0.180 30.173 30.300 0.088 0.000 0.858 76 R HN 0.668 nan 8.270 nan 0.000 0.439 77 E N -0.145 120.146 120.200 0.152 0.000 2.463 77 E HA -0.176 4.174 4.350 0.001 0.000 0.201 77 E C 0.130 176.791 176.600 0.101 0.000 1.045 77 E CA 1.207 57.699 56.400 0.153 0.000 0.872 77 E CB -0.148 29.618 29.700 0.110 0.000 0.797 77 E HN 0.415 nan 8.360 nan 0.000 0.538 78 D N 0.657 121.104 120.400 0.079 0.000 2.339 78 D HA 0.111 4.752 4.640 0.001 0.000 0.217 78 D C -0.057 176.251 176.300 0.014 0.000 1.050 78 D CA 0.133 54.161 54.000 0.048 0.000 0.856 78 D CB 0.926 41.758 40.800 0.054 0.000 0.922 78 D HN 0.003 nan 8.370 nan 0.000 0.518 79 V N 1.049 120.972 119.914 0.014 0.000 2.656 79 V HA 0.275 4.395 4.120 0.001 0.000 0.307 79 V C 0.004 176.100 176.094 0.003 0.000 1.051 79 V CA -0.893 61.393 62.300 -0.024 0.000 0.893 79 V CB 2.907 34.685 31.823 -0.076 0.000 0.999 79 V HN -0.305 nan 8.190 nan 0.000 0.426 80 V N 5.818 125.734 119.914 0.003 0.000 2.333 80 V HA 0.385 4.505 4.120 0.001 0.000 0.274 80 V C -0.084 176.005 176.094 -0.008 0.000 1.028 80 V CA -0.362 61.950 62.300 0.019 0.000 0.851 80 V CB 1.181 33.023 31.823 0.031 0.000 1.000 80 V HN 0.551 nan 8.190 nan 0.000 0.456 81 I N 4.785 125.339 120.570 -0.027 0.000 2.325 81 I HA 0.548 4.719 4.170 0.001 0.000 0.291 81 I C 0.511 176.617 176.117 -0.019 0.000 1.019 81 I CA -0.060 61.215 61.300 -0.042 0.000 1.302 81 I CB 1.337 39.287 38.000 -0.084 0.000 1.401 81 I HN 0.637 nan 8.210 nan 0.000 0.485 82 A N 5.105 127.915 122.820 -0.017 0.000 2.311 82 A HA 0.704 5.025 4.320 0.001 0.000 0.306 82 A C -0.105 177.437 177.584 -0.071 0.000 1.189 82 A CA -0.427 51.611 52.037 0.002 0.000 0.791 82 A CB 1.481 20.529 19.000 0.081 0.000 1.172 82 A HN 0.679 nan 8.150 nan 0.000 0.481 83 T N 1.349 115.806 114.554 -0.161 0.000 2.831 83 T HA 0.768 5.118 4.350 0.001 0.000 0.287 83 T C -0.807 173.523 174.700 -0.616 0.000 1.070 83 T CA -0.497 61.398 62.100 -0.342 0.000 1.010 83 T CB 1.067 69.767 68.868 -0.280 0.000 1.264 83 T HN 0.722 nan 8.240 nan 0.000 0.532 84 K N 0.046 120.053 120.400 -0.655 0.000 2.522 84 K HA 0.855 5.175 4.320 0.001 0.000 0.275 84 K C -1.590 174.849 176.600 -0.269 0.000 1.006 84 K CA -1.225 54.687 56.287 -0.626 0.000 0.890 84 K CB 2.194 34.348 32.500 -0.577 0.000 1.475 84 K HN 0.747 nan 8.250 nan 0.000 0.441 85 A N -0.238 122.607 122.820 0.040 0.000 2.604 85 A HA 0.841 5.161 4.320 0.001 0.000 0.295 85 A C -0.841 177.011 177.584 0.448 0.000 1.067 85 A CA 0.150 52.378 52.037 0.318 0.000 0.683 85 A CB 1.576 20.765 19.000 0.315 0.000 1.281 85 A HN 0.942 nan 8.150 nan 0.000 0.407 86 A N 0.122 123.283 122.820 0.568 0.000 2.510 86 A HA 0.207 4.528 4.320 0.001 0.000 0.189 86 A C -0.104 177.756 177.584 0.461 0.000 2.148 86 A CA 0.244 52.605 52.037 0.539 0.000 1.512 86 A CB -0.831 18.366 19.000 0.329 0.000 1.217 86 A HN 1.157 nan 8.150 nan 0.000 0.371 87 H N 1.315 120.627 119.070 0.402 0.000 3.026 87 H HA 0.448 5.005 4.556 0.001 0.000 0.289 87 H C 0.366 175.834 175.328 0.232 0.000 1.022 87 H CA 0.912 57.078 56.048 0.197 0.000 1.477 87 H CB 0.218 29.869 29.762 -0.184 0.000 1.510 87 H HN 0.413 nan 8.280 nan 0.000 0.535 88 R N 3.819 124.457 120.500 0.229 0.000 2.310 88 R HA 0.130 4.470 4.340 0.001 0.000 0.324 88 R C -0.376 176.127 176.300 0.340 0.000 0.955 88 R CA -1.174 54.996 56.100 0.115 0.000 0.830 88 R CB 0.505 30.590 30.300 -0.357 0.000 1.154 88 R HN 0.570 nan 8.270 nan 0.000 0.458 89 K N 3.746 124.413 120.400 0.444 0.000 2.484 89 K HA -0.043 4.277 4.320 0.001 0.000 0.280 89 K C -0.197 176.386 176.600 -0.028 0.000 1.013 89 K CA 0.119 56.518 56.287 0.187 0.000 1.029 89 K CB 1.014 33.660 32.500 0.243 0.000 0.902 89 K HN 0.603 nan 8.250 nan 0.000 0.481 90 Q N 0.989 120.674 119.800 -0.191 0.000 2.078 90 Q HA 0.265 4.605 4.340 0.001 0.000 0.183 90 Q C 0.091 175.992 176.000 -0.165 0.000 0.636 90 Q CA 0.123 55.837 55.803 -0.149 0.000 0.587 90 Q CB 0.378 29.025 28.738 -0.152 0.000 2.225 90 Q HN 0.819 nan 8.270 nan 0.000 0.274 91 G N 1.950 110.638 108.800 -0.186 0.000 2.873 91 G HA2 0.235 4.195 3.960 0.001 0.000 0.340 91 G HA3 0.235 4.195 3.960 0.001 0.000 0.340 91 G C 0.053 174.831 174.900 -0.202 0.000 1.171 91 G CA -0.230 44.775 45.100 -0.157 0.000 1.113 91 G HN 0.465 nan 8.290 nan 0.000 0.471 92 N N 0.776 119.341 118.700 -0.225 0.000 2.666 92 N HA -0.188 4.553 4.740 0.001 0.000 0.248 92 N C -0.446 174.870 175.510 -0.323 0.000 1.118 92 N CA 1.727 54.632 53.050 -0.242 0.000 0.722 92 N CB -0.129 38.274 38.487 -0.140 0.000 1.050 92 N HN 0.649 nan 8.380 nan 0.000 0.550 93 D N -1.836 118.273 120.400 -0.484 0.000 2.665 93 D HA 0.425 5.065 4.640 0.001 0.000 0.287 93 D C -1.125 174.749 176.300 -0.711 0.000 1.266 93 D CA -0.322 53.388 54.000 -0.482 0.000 0.830 93 D CB 0.890 41.551 40.800 -0.232 0.000 1.356 93 D HN -0.103 nan 8.370 nan 0.000 0.437 94 F N -0.022 119.851 119.950 -0.128 0.000 2.598 94 F HA 0.592 5.119 4.527 0.001 0.000 0.327 94 F C 0.191 175.785 175.800 -0.343 0.000 1.057 94 F CA -0.817 57.085 58.000 -0.163 0.000 0.957 94 F CB 1.856 40.819 39.000 -0.063 0.000 1.278 94 F HN 0.055 nan 8.300 nan 0.000 0.484 95 V N -1.074 118.752 119.914 -0.147 0.000 2.789 95 V HA 0.607 4.728 4.120 0.001 0.000 0.311 95 V C -1.090 174.825 176.094 -0.298 0.000 1.073 95 V CA -1.146 60.967 62.300 -0.312 0.000 0.921 95 V CB 1.576 33.294 31.823 -0.174 0.000 1.009 95 V HN 0.497 nan 8.190 nan 0.000 0.426 96 F N 2.229 122.124 119.950 -0.091 0.000 2.412 96 F HA 0.645 5.172 4.527 0.001 0.000 0.348 96 F C 0.521 176.276 175.800 -0.075 0.000 1.102 96 F CA -0.128 57.808 58.000 -0.108 0.000 1.196 96 F CB 0.745 39.689 39.000 -0.094 0.000 1.144 96 F HN 0.688 nan 8.300 nan 0.000 0.541 97 D N 2.036 122.465 120.400 0.049 0.000 2.757 97 D HA 0.264 4.904 4.640 0.001 0.000 0.249 97 D C -0.470 175.903 176.300 0.121 0.000 1.168 97 D CA -0.355 53.593 54.000 -0.086 0.000 0.870 97 D CB 0.995 41.398 40.800 -0.663 0.000 1.411 97 D HN 0.648 nan 8.370 nan 0.000 0.525 98 N N 0.926 119.673 118.700 0.079 0.000 2.197 98 N HA 0.022 4.763 4.740 0.001 0.000 0.228 98 N C 0.066 175.654 175.510 0.129 0.000 1.212 98 N CA -0.319 52.820 53.050 0.148 0.000 0.883 98 N CB 0.775 39.294 38.487 0.054 0.000 1.107 98 N HN 0.349 nan 8.380 nan 0.000 0.519 99 S N 1.010 116.793 115.700 0.138 0.000 2.560 99 S HA 0.138 4.609 4.470 0.001 0.000 0.284 99 S C -1.662 173.030 174.600 0.153 0.000 1.327 99 S CA -0.969 57.309 58.200 0.130 0.000 1.055 99 S CB 1.293 64.585 63.200 0.152 0.000 0.868 99 S HN -0.098 nan 8.310 nan 0.000 0.506 100 P HA -0.155 nan 4.420 nan 0.000 0.216 100 P C 0.817 178.152 177.300 0.057 0.000 1.157 100 P CA 1.559 64.696 63.100 0.062 0.000 0.880 100 P CB -0.027 31.697 31.700 0.041 0.000 0.791 101 D N -1.862 118.587 120.400 0.081 0.000 2.117 101 D HA -0.160 4.481 4.640 0.001 0.000 0.197 101 D C 1.695 178.048 176.300 0.088 0.000 0.987 101 D CA 0.977 55.020 54.000 0.071 0.000 0.829 101 D CB -0.962 39.889 40.800 0.085 0.000 0.961 101 D HN 0.154 nan 8.370 nan 0.000 0.460 102 F N 1.083 121.044 119.950 0.020 0.000 2.186 102 F HA -0.025 4.503 4.527 0.001 0.000 0.299 102 F C 2.033 177.841 175.800 0.014 0.000 1.090 102 F CA 0.888 58.902 58.000 0.024 0.000 1.307 102 F CB -0.179 38.851 39.000 0.051 0.000 1.019 102 F HN -0.121 nan 8.300 nan 0.000 0.489 103 L N 0.058 121.248 121.223 -0.055 0.000 2.056 103 L HA -0.201 4.140 4.340 0.001 0.000 0.207 103 L C 2.416 179.122 176.870 -0.273 0.000 1.078 103 L CA 1.474 56.221 54.840 -0.155 0.000 0.749 103 L CB -0.702 41.360 42.059 0.004 0.000 0.901 103 L HN 0.061 nan 8.230 nan 0.000 0.433 104 K N 0.259 120.545 120.400 -0.189 0.000 2.057 104 K HA -0.221 4.099 4.320 0.001 0.000 0.207 104 K C 2.149 178.620 176.600 -0.214 0.000 1.049 104 K CA 1.267 57.435 56.287 -0.197 0.000 0.931 104 K CB -0.136 32.296 32.500 -0.113 0.000 0.714 104 K HN 0.168 nan 8.250 nan 0.000 0.440 105 K N 1.028 121.307 120.400 -0.202 0.000 2.057 105 K HA -0.130 4.191 4.320 0.001 0.000 0.207 105 K C 2.169 178.616 176.600 -0.254 0.000 1.049 105 K CA 1.623 57.798 56.287 -0.187 0.000 0.931 105 K CB -0.005 32.402 32.500 -0.155 0.000 0.714 105 K HN -0.051 nan 8.250 nan 0.000 0.440 106 S N 0.418 115.871 115.700 -0.412 0.000 2.370 106 S HA -0.137 4.333 4.470 0.001 0.000 0.226 106 S C 1.929 176.429 174.600 -0.168 0.000 1.033 106 S CA 1.481 59.472 58.200 -0.348 0.000 1.011 106 S CB -0.216 62.736 63.200 -0.413 0.000 0.852 106 S HN 0.169 nan 8.310 nan 0.000 0.457 107 V N 2.232 121.934 119.914 -0.352 0.000 2.261 107 V HA -0.181 3.940 4.120 0.001 0.000 0.246 107 V C 2.144 178.153 176.094 -0.143 0.000 1.047 107 V CA 1.818 63.879 62.300 -0.399 0.000 1.015 107 V CB -0.684 30.791 31.823 -0.580 0.000 0.642 107 V HN 0.394 nan 8.190 nan 0.000 0.446 108 D N -0.143 120.177 120.400 -0.134 0.000 2.149 108 D HA -0.168 4.472 4.640 0.001 0.000 0.198 108 D C 2.227 178.511 176.300 -0.027 0.000 0.990 108 D CA 1.346 55.306 54.000 -0.067 0.000 0.839 108 D CB -0.103 40.659 40.800 -0.064 0.000 0.948 108 D HN 0.595 nan 8.370 nan 0.000 0.460 109 E N 0.189 120.371 120.200 -0.030 0.000 2.152 109 E HA -0.078 4.272 4.350 0.001 0.000 0.192 109 E C 1.993 178.627 176.600 0.056 0.000 0.983 109 E CA 0.475 56.882 56.400 0.011 0.000 0.818 109 E CB 0.035 29.733 29.700 -0.004 0.000 0.758 109 E HN 0.017 nan 8.360 nan 0.000 0.467 110 S N 0.760 116.509 115.700 0.081 0.000 2.368 110 S HA -0.080 4.390 4.470 0.001 0.000 0.224 110 S C 2.004 176.656 174.600 0.087 0.000 1.029 110 S CA 0.645 58.925 58.200 0.135 0.000 0.988 110 S CB -0.103 63.262 63.200 0.275 0.000 0.838 110 S HN 0.158 nan 8.310 nan 0.000 0.462 111 L N 0.841 122.100 121.223 0.060 0.000 2.083 111 L HA -0.090 4.250 4.340 0.001 0.000 0.209 111 L C 2.795 179.681 176.870 0.027 0.000 1.083 111 L CA 1.107 55.966 54.840 0.032 0.000 0.752 111 L CB -0.429 41.641 42.059 0.019 0.000 0.899 111 L HN 0.199 nan 8.230 nan 0.000 0.433 112 K N 0.259 120.677 120.400 0.031 0.000 2.025 112 K HA -0.101 4.219 4.320 0.001 0.000 0.207 112 K C 2.195 178.818 176.600 0.039 0.000 1.049 112 K CA 1.288 57.594 56.287 0.032 0.000 0.933 112 K CB -0.285 32.234 32.500 0.032 0.000 0.714 112 K HN 0.290 nan 8.250 nan 0.000 0.438 113 R N 0.449 120.981 120.500 0.053 0.000 2.096 113 R HA -0.000 4.340 4.340 0.001 0.000 0.235 113 R C 2.337 178.662 176.300 0.042 0.000 1.127 113 R CA 0.916 57.050 56.100 0.057 0.000 0.968 113 R CB -0.258 30.090 30.300 0.081 0.000 0.861 113 R HN 0.113 nan 8.270 nan 0.000 0.440 114 L N 0.487 121.731 121.223 0.034 0.000 2.478 114 L HA -0.011 4.329 4.340 0.001 0.000 0.223 114 L C 0.408 177.282 176.870 0.006 0.000 1.140 114 L CA 0.042 54.890 54.840 0.013 0.000 0.842 114 L CB -0.343 41.714 42.059 -0.004 0.000 0.953 114 L HN 0.283 nan 8.230 nan 0.000 0.452 115 N N 0.336 119.044 118.700 0.013 0.000 2.740 115 N HA -0.193 4.548 4.740 0.001 0.000 0.248 115 N C -0.219 175.292 175.510 0.001 0.000 1.062 115 N CA 1.074 54.132 53.050 0.013 0.000 0.704 115 N CB -0.971 37.527 38.487 0.018 0.000 0.968 115 N HN 0.331 nan 8.380 nan 0.000 0.547 116 T N -1.751 112.794 114.554 -0.015 0.000 2.906 116 T HA 0.417 4.767 4.350 0.001 0.000 0.295 116 T C 0.452 175.146 174.700 -0.010 0.000 1.075 116 T CA -0.411 61.665 62.100 -0.041 0.000 1.005 116 T CB 1.166 69.951 68.868 -0.137 0.000 1.136 116 T HN 0.023 nan 8.240 nan 0.000 0.498 117 D N 0.302 120.725 120.400 0.039 0.000 2.277 117 D HA 0.170 4.810 4.640 0.001 0.000 0.208 117 D C -0.021 176.400 176.300 0.202 0.000 0.962 117 D CA 1.512 55.588 54.000 0.127 0.000 0.865 117 D CB 0.069 40.986 40.800 0.193 0.000 0.939 117 D HN 0.575 nan 8.370 nan 0.000 0.510 118 Y N -2.243 118.068 120.300 0.019 0.000 2.670 118 Y HA 0.575 5.125 4.550 0.001 0.000 0.334 118 Y C -1.587 174.336 175.900 0.037 0.000 1.185 118 Y CA -1.563 56.548 58.100 0.019 0.000 1.053 118 Y CB 0.765 39.231 38.460 0.010 0.000 1.298 118 Y HN -0.323 nan 8.280 nan 0.000 0.459 119 I N 2.003 122.629 120.570 0.093 0.000 2.465 119 I HA 0.302 4.472 4.170 0.001 0.000 0.291 119 I C -0.430 175.798 176.117 0.185 0.000 1.014 119 I CA -0.477 60.850 61.300 0.045 0.000 1.093 119 I CB 2.077 40.175 38.000 0.164 0.000 1.267 119 I HN 0.792 nan 8.210 nan 0.000 0.431 120 D N 3.703 124.178 120.400 0.125 0.000 2.084 120 D HA -0.045 4.595 4.640 0.001 0.000 0.196 120 D C -0.081 176.265 176.300 0.077 0.000 0.985 120 D CA 1.416 55.512 54.000 0.160 0.000 0.826 120 D CB 0.241 41.110 40.800 0.114 0.000 0.978 120 D HN 0.138 nan 8.370 nan 0.000 0.456 121 L N -0.274 120.968 121.223 0.032 0.000 2.406 121 L HA 0.458 4.798 4.340 0.001 0.000 0.272 121 L C -1.899 174.947 176.870 -0.040 0.000 0.980 121 L CA -0.786 54.019 54.840 -0.059 0.000 0.831 121 L CB 1.491 43.465 42.059 -0.141 0.000 1.253 121 L HN -0.164 nan 8.230 nan 0.000 0.406 122 F N 4.777 124.625 119.950 -0.171 0.000 2.467 122 F HA 0.613 5.141 4.527 0.001 0.000 0.336 122 F C -1.116 174.587 175.800 -0.162 0.000 1.123 122 F CA -0.334 57.609 58.000 -0.096 0.000 0.964 122 F CB 1.123 40.089 39.000 -0.058 0.000 1.136 122 F HN 0.427 nan 8.300 nan 0.000 0.447 123 Y N 4.937 125.027 120.300 -0.350 0.000 2.534 123 Y HA 0.548 5.099 4.550 0.001 0.000 0.329 123 Y C 0.012 175.865 175.900 -0.079 0.000 1.154 123 Y CA -0.913 57.053 58.100 -0.224 0.000 1.192 123 Y CB 1.345 39.587 38.460 -0.364 0.000 1.275 123 Y HN 0.288 nan 8.280 nan 0.000 0.491 124 I N 1.952 122.618 120.570 0.160 0.000 2.310 124 I HA 0.096 4.267 4.170 0.001 0.000 0.287 124 I C 1.043 177.254 176.117 0.157 0.000 1.073 124 I CA -0.020 61.410 61.300 0.215 0.000 1.216 124 I CB 0.459 38.604 38.000 0.242 0.000 1.415 124 I HN 0.870 nan 8.210 nan 0.000 0.480 125 H N 5.785 124.862 119.070 0.011 0.000 2.353 125 H HA -0.078 4.478 4.556 0.001 0.000 0.298 125 H C -0.314 174.746 175.328 -0.446 0.000 1.103 125 H CA 1.621 57.560 56.048 -0.182 0.000 1.293 125 H CB 0.393 30.178 29.762 0.038 0.000 1.372 125 H HN 0.380 nan 8.280 nan 0.000 0.501 126 F N -0.747 119.116 119.950 -0.145 0.000 2.601 126 F HA 0.350 4.877 4.527 0.000 0.000 0.309 126 F C -2.357 173.218 175.800 -0.375 0.000 1.089 126 F CA -2.504 55.171 58.000 -0.541 0.000 0.940 126 F CB 2.054 39.929 39.000 -1.875 0.000 1.273 126 F HN -0.101 nan 8.300 nan 0.000 0.450 127 P HA 0.176 nan 4.420 nan 0.000 0.284 127 P C -1.349 175.850 177.300 -0.168 0.000 1.253 127 P CA -0.267 62.610 63.100 -0.372 0.000 0.800 127 P CB 1.451 32.663 31.700 -0.813 0.000 0.961 128 D N 0.573 120.907 120.400 -0.109 0.000 2.340 128 D HA 0.064 4.704 4.640 0.001 0.000 0.251 128 D C 0.610 176.866 176.300 -0.075 0.000 1.080 128 D CA -0.670 53.324 54.000 -0.010 0.000 0.971 128 D CB 0.808 41.534 40.800 -0.122 0.000 1.137 128 D HN 0.416 nan 8.370 nan 0.000 0.475 129 E N -1.086 119.169 120.200 0.092 0.000 2.489 129 E HA -0.092 4.258 4.350 0.001 0.000 0.193 129 E C 0.574 177.243 176.600 0.115 0.000 1.057 129 E CA 0.090 56.544 56.400 0.090 0.000 0.866 129 E CB 0.032 29.805 29.700 0.123 0.000 0.916 129 E HN 0.589 nan 8.360 nan 0.000 0.500 130 H N -2.767 116.297 119.070 -0.010 0.000 3.255 130 H HA 0.215 4.771 4.556 0.001 0.000 0.256 130 H C 0.010 175.339 175.328 0.002 0.000 1.049 130 H CA -0.218 55.827 56.048 -0.006 0.000 1.202 130 H CB 0.009 29.768 29.762 -0.005 0.000 1.497 130 H HN -0.147 nan 8.280 nan 0.000 0.503 131 T N 5.277 119.612 114.554 -0.365 0.000 2.743 131 T HA 0.285 4.636 4.350 0.001 0.000 0.293 131 T C -2.624 172.026 174.700 -0.082 0.000 0.945 131 T CA -1.157 60.836 62.100 -0.179 0.000 1.030 131 T CB 1.734 70.481 68.868 -0.201 0.000 0.912 131 T HN 0.084 nan 8.240 nan 0.000 0.483 132 P HA 0.065 nan 4.420 nan 0.000 0.260 132 P C 0.792 178.101 177.300 0.014 0.000 1.185 132 P CA -0.228 62.871 63.100 -0.003 0.000 0.763 132 P CB 0.513 32.221 31.700 0.014 0.000 0.776 133 K N 3.049 123.466 120.400 0.028 0.000 2.209 133 K HA -0.143 4.177 4.320 0.001 0.000 0.204 133 K C 1.215 177.883 176.600 0.114 0.000 1.048 133 K CA 1.439 57.789 56.287 0.104 0.000 0.940 133 K CB -0.552 32.053 32.500 0.176 0.000 0.729 133 K HN 0.605 nan 8.250 nan 0.000 0.451 134 D N 0.237 120.682 120.400 0.074 0.000 2.224 134 D HA -0.140 4.501 4.640 0.001 0.000 0.205 134 D C 1.276 177.604 176.300 0.047 0.000 0.965 134 D CA 0.733 54.768 54.000 0.059 0.000 0.852 134 D CB -0.133 40.696 40.800 0.047 0.000 0.947 134 D HN 0.302 nan 8.370 nan 0.000 0.494 135 E N 0.615 120.841 120.200 0.043 0.000 2.112 135 E HA 0.037 4.387 4.350 0.001 0.000 0.190 135 E C 2.241 178.866 176.600 0.041 0.000 0.979 135 E CA 0.802 57.223 56.400 0.035 0.000 0.814 135 E CB 0.002 29.720 29.700 0.030 0.000 0.762 135 E HN 0.355 nan 8.360 nan 0.000 0.460 136 A N 0.894 123.748 122.820 0.057 0.000 1.877 136 A HA -0.140 4.180 4.320 0.001 0.000 0.216 136 A C 2.461 180.084 177.584 0.065 0.000 1.186 136 A CA 1.101 53.183 52.037 0.075 0.000 0.620 136 A CB -0.681 18.388 19.000 0.115 0.000 0.822 136 A HN 0.116 nan 8.150 nan 0.000 0.443 137 V N 1.107 121.060 119.914 0.065 0.000 2.407 137 V HA -0.248 3.872 4.120 0.001 0.000 0.248 137 V C 2.242 178.343 176.094 0.012 0.000 1.055 137 V CA 2.072 64.392 62.300 0.034 0.000 1.049 137 V CB -0.958 30.881 31.823 0.027 0.000 0.662 137 V HN 0.548 nan 8.190 nan 0.000 0.455 138 N N 0.514 119.224 118.700 0.017 0.000 2.223 138 N HA -0.119 4.622 4.740 0.001 0.000 0.185 138 N C 1.879 177.386 175.510 -0.005 0.000 1.016 138 N CA 1.579 54.633 53.050 0.006 0.000 0.863 138 N CB -0.400 38.094 38.487 0.011 0.000 0.983 138 N HN 0.508 nan 8.380 nan 0.000 0.429 139 A N 1.239 124.058 122.820 -0.001 0.000 1.877 139 A HA -0.042 4.279 4.320 0.001 0.000 0.216 139 A C 2.360 179.914 177.584 -0.050 0.000 1.186 139 A CA 0.875 52.902 52.037 -0.017 0.000 0.620 139 A CB -0.690 18.309 19.000 -0.001 0.000 0.822 139 A HN 0.207 nan 8.150 nan 0.000 0.443 140 L N -0.501 120.692 121.223 -0.050 0.000 2.141 140 L HA -0.166 4.174 4.340 0.001 0.000 0.209 140 L C 2.424 179.250 176.870 -0.073 0.000 1.094 140 L CA 1.434 56.219 54.840 -0.092 0.000 0.763 140 L CB -0.585 41.442 42.059 -0.054 0.000 0.908 140 L HN 0.484 nan 8.230 nan 0.000 0.437 141 N N 0.257 118.931 118.700 -0.043 0.000 2.289 141 N HA -0.144 4.596 4.740 0.001 0.000 0.184 141 N C 0.764 176.250 175.510 -0.039 0.000 1.016 141 N CA 0.675 53.703 53.050 -0.036 0.000 0.872 141 N CB 0.134 38.608 38.487 -0.021 0.000 0.973 141 N HN 0.346 nan 8.380 nan 0.000 0.433 145 K N 0.976 121.356 120.400 -0.034 0.000 2.147 145 K HA 0.023 4.344 4.320 0.001 0.000 0.205 145 K C 1.693 178.275 176.600 -0.029 0.000 1.049 145 K CA 1.391 57.661 56.287 -0.029 0.000 0.936 145 K CB -0.008 32.477 32.500 -0.026 0.000 0.722 145 K HN 0.278 nan 8.250 nan 0.000 0.446 146 A N 0.485 123.287 122.820 -0.030 0.000 2.235 146 A HA 0.142 4.462 4.320 0.001 0.000 0.208 146 A C 1.442 179.012 177.584 -0.023 0.000 1.172 146 A CA 0.871 52.892 52.037 -0.026 0.000 0.786 146 A CB -0.448 18.535 19.000 -0.029 0.000 0.804 146 A HN 0.428 nan 8.150 nan 0.000 0.479 147 G N -0.599 108.185 108.800 -0.026 0.000 2.148 147 G HA2 -0.296 3.664 3.960 0.001 0.000 0.254 147 G HA3 -0.296 3.664 3.960 0.001 0.000 0.254 147 G C 0.872 175.780 174.900 0.013 0.000 0.981 147 G CA 0.788 45.871 45.100 -0.027 0.000 0.670 147 G HN 0.540 nan 8.290 nan 0.000 0.528 148 K N -0.402 120.007 120.400 0.015 0.000 2.305 148 K HA 0.306 4.626 4.320 0.001 0.000 0.199 148 K C 1.351 178.002 176.600 0.085 0.000 1.047 148 K CA 1.286 57.600 56.287 0.045 0.000 0.976 148 K CB 0.216 32.705 32.500 -0.018 0.000 0.765 148 K HN 0.822 nan 8.250 nan 0.000 0.474 149 I N -3.372 117.232 120.570 0.056 0.000 2.802 149 I HA 0.324 4.495 4.170 0.001 0.000 0.298 149 I C -0.203 175.953 176.117 0.064 0.000 1.176 149 I CA -0.990 60.365 61.300 0.092 0.000 1.025 149 I CB 2.309 40.338 38.000 0.048 0.000 1.243 149 I HN -0.241 nan 8.210 nan 0.000 0.424 150 R N 2.070 122.621 120.500 0.085 0.000 2.397 150 R HA 0.377 4.717 4.340 0.001 0.000 0.241 150 R C 0.134 176.433 176.300 -0.001 0.000 0.914 150 R CA 0.064 56.181 56.100 0.028 0.000 1.071 150 R CB 0.751 31.074 30.300 0.037 0.000 1.116 150 R HN 0.756 nan 8.270 nan 0.000 0.524 151 S N 0.244 115.940 115.700 -0.007 0.000 2.578 151 S HA 0.463 4.933 4.470 0.001 0.000 0.272 151 S C -1.728 172.826 174.600 -0.078 0.000 1.145 151 S CA -0.911 57.257 58.200 -0.052 0.000 0.835 151 S CB 1.226 64.383 63.200 -0.073 0.000 1.104 151 S HN 0.246 nan 8.310 nan 0.000 0.458 152 I N 0.932 121.430 120.570 -0.120 0.000 2.689 152 I HA 1.019 5.189 4.170 0.001 0.000 0.299 152 I C -0.157 175.786 176.117 -0.290 0.000 1.059 152 I CA -0.387 60.822 61.300 -0.152 0.000 1.055 152 I CB 1.937 39.891 38.000 -0.078 0.000 1.243 152 I HN 0.778 nan 8.210 nan 0.000 0.425 153 G N 4.366 112.905 108.800 -0.435 0.000 2.672 153 G HA2 0.671 4.631 3.960 0.001 0.000 0.292 153 G HA3 0.671 4.631 3.960 0.001 0.000 0.292 153 G C -1.224 173.468 174.900 -0.347 0.000 1.375 153 G CA -0.487 44.279 45.100 -0.557 0.000 0.890 153 G HN 1.123 nan 8.290 nan 0.000 0.476 154 V N -2.115 117.597 119.914 -0.336 0.000 3.046 154 V HA 0.948 5.068 4.120 0.001 0.000 0.316 154 V C -0.193 175.715 176.094 -0.311 0.000 1.104 154 V CA -0.966 60.997 62.300 -0.561 0.000 1.006 154 V CB 1.673 32.640 31.823 -1.426 0.000 1.058 154 V HN 1.034 nan 8.190 nan 0.000 0.440 155 S N 1.978 117.496 115.700 -0.303 0.000 2.548 155 S HA 0.538 5.009 4.470 0.001 0.000 0.276 155 S C -0.210 174.322 174.600 -0.114 0.000 1.129 155 S CA -0.263 57.794 58.200 -0.238 0.000 0.931 155 S CB 0.764 63.728 63.200 -0.394 0.000 1.068 155 S HN 1.206 nan 8.310 nan 0.000 0.480 156 N N 1.470 120.108 118.700 -0.103 0.000 2.747 156 N HA -0.145 4.595 4.740 0.001 0.000 0.249 156 N C -1.045 174.578 175.510 0.188 0.000 1.107 156 N CA 0.836 53.876 53.050 -0.017 0.000 0.707 156 N CB -1.472 36.858 38.487 -0.261 0.000 1.054 156 N HN 0.428 nan 8.380 nan 0.000 0.555 157 F N 1.068 120.956 119.950 -0.104 0.000 2.378 157 F HA 0.399 4.926 4.527 0.001 0.000 0.325 157 F C 1.603 177.479 175.800 0.127 0.000 1.097 157 F CA -1.046 56.945 58.000 -0.015 0.000 1.079 157 F CB 0.923 39.900 39.000 -0.038 0.000 1.240 157 F HN -0.001 nan 8.300 nan 0.000 0.519 158 S N 1.728 117.601 115.700 0.288 0.000 2.669 158 S HA 0.285 4.755 4.470 0.001 0.000 0.270 158 S C 0.900 175.713 174.600 0.355 0.000 1.225 158 S CA -0.715 57.675 58.200 0.316 0.000 0.991 158 S CB 0.985 64.256 63.200 0.119 0.000 0.987 158 S HN 0.629 nan 8.310 nan 0.000 0.552 159 L N 1.120 122.464 121.223 0.201 0.000 2.043 159 L HA -0.089 4.251 4.340 0.001 0.000 0.212 159 L C 2.207 179.069 176.870 -0.014 0.000 1.075 159 L CA 2.116 56.989 54.840 0.056 0.000 0.752 159 L CB -1.421 40.517 42.059 -0.202 0.000 0.891 159 L HN 0.847 nan 8.230 nan 0.000 0.432 160 E N -0.443 119.754 120.200 -0.004 0.000 2.058 160 E HA -0.255 4.096 4.350 0.001 0.000 0.194 160 E C 2.191 178.800 176.600 0.016 0.000 0.997 160 E CA 1.780 58.173 56.400 -0.011 0.000 0.801 160 E CB -0.457 29.238 29.700 -0.008 0.000 0.746 160 E HN 0.631 nan 8.360 nan 0.000 0.450 161 Q N -0.153 119.676 119.800 0.049 0.000 2.170 161 Q HA -0.101 4.239 4.340 0.001 0.000 0.203 161 Q C 2.186 178.358 176.000 0.288 0.000 0.976 161 Q CA 0.857 56.704 55.803 0.073 0.000 0.858 161 Q CB -0.144 28.508 28.738 -0.144 0.000 0.907 161 Q HN 0.210 nan 8.270 nan 0.000 0.433 162 L N 1.177 122.553 121.223 0.254 0.000 2.027 162 L HA -0.165 4.175 4.340 0.001 0.000 0.206 162 L C 1.883 178.725 176.870 -0.048 0.000 1.074 162 L CA 1.827 56.739 54.840 0.119 0.000 0.745 162 L CB -0.234 41.828 42.059 0.005 0.000 0.898 162 L HN -0.049 nan 8.230 nan 0.000 0.433 163 K N -0.381 119.920 120.400 -0.164 0.000 2.044 163 K HA -0.284 4.037 4.320 0.001 0.000 0.210 163 K C 2.110 178.713 176.600 0.006 0.000 1.049 163 K CA 2.071 58.275 56.287 -0.138 0.000 0.927 163 K CB -0.306 32.129 32.500 -0.109 0.000 0.713 163 K HN 0.533 nan 8.250 nan 0.000 0.443 164 E N 0.622 120.842 120.200 0.033 0.000 2.051 164 E HA -0.198 4.152 4.350 0.001 0.000 0.192 164 E C 1.956 178.602 176.600 0.076 0.000 0.991 164 E CA 1.121 57.554 56.400 0.055 0.000 0.799 164 E CB -0.059 29.672 29.700 0.052 0.000 0.748 164 E HN 0.328 nan 8.360 nan 0.000 0.449 165 A N 0.929 123.820 122.820 0.117 0.000 1.972 165 A HA -0.168 4.152 4.320 0.001 0.000 0.219 165 A C 1.886 179.499 177.584 0.048 0.000 1.169 165 A CA 1.612 53.716 52.037 0.111 0.000 0.635 165 A CB -0.445 18.644 19.000 0.148 0.000 0.810 165 A HN 0.276 nan 8.150 nan 0.000 0.446 166 N N -0.509 118.216 118.700 0.041 0.000 2.295 166 N HA 0.049 4.789 4.740 0.001 0.000 0.221 166 N C 1.114 176.661 175.510 0.063 0.000 1.129 166 N CA 0.197 53.275 53.050 0.046 0.000 0.836 166 N CB -0.342 38.188 38.487 0.072 0.000 1.040 166 N HN 0.485 nan 8.380 nan 0.000 0.494 167 K N -0.204 120.231 120.400 0.059 0.000 2.074 167 K HA -0.122 4.199 4.320 0.001 0.000 0.209 167 K C -0.096 176.540 176.600 0.060 0.000 1.048 167 K CA 1.378 57.702 56.287 0.062 0.000 0.926 167 K CB 0.142 32.672 32.500 0.052 0.000 0.713 167 K HN 0.296 nan 8.250 nan 0.000 0.444 168 D N -1.093 119.336 120.400 0.048 0.000 2.424 168 D HA 0.093 4.733 4.640 0.001 0.000 0.220 168 D C 0.315 176.639 176.300 0.040 0.000 1.150 168 D CA 0.532 54.556 54.000 0.040 0.000 0.831 168 D CB 0.793 41.610 40.800 0.028 0.000 0.981 168 D HN 0.454 nan 8.370 nan 0.000 0.500 169 G N 1.673 110.505 108.800 0.053 0.000 2.249 169 G HA2 -0.296 3.665 3.960 0.001 0.000 0.273 169 G HA3 -0.296 3.665 3.960 0.001 0.000 0.273 169 G C 0.837 175.753 174.900 0.026 0.000 1.036 169 G CA 0.069 45.202 45.100 0.055 0.000 0.824 169 G HN 0.420 nan 8.290 nan 0.000 0.504 170 L N -0.729 120.502 121.223 0.012 0.000 2.607 170 L HA 0.217 4.557 4.340 0.001 0.000 0.228 170 L C 0.946 177.796 176.870 -0.033 0.000 1.123 170 L CA -0.042 54.792 54.840 -0.010 0.000 0.890 170 L CB 0.560 42.613 42.059 -0.010 0.000 1.103 170 L HN 0.158 nan 8.230 nan 0.000 0.468 171 V N 0.685 120.580 119.914 -0.031 0.000 2.385 171 V HA 0.086 4.206 4.120 0.001 0.000 0.269 171 V C 0.347 176.407 176.094 -0.057 0.000 1.043 171 V CA -0.195 62.062 62.300 -0.071 0.000 0.906 171 V CB 1.168 32.944 31.823 -0.077 0.000 0.995 171 V HN 0.173 nan 8.190 nan 0.000 0.467 172 D N 3.093 123.434 120.400 -0.098 0.000 2.338 172 D HA 0.118 4.759 4.640 0.001 0.000 0.208 172 D C 0.298 176.540 176.300 -0.098 0.000 0.997 172 D CA 0.819 54.770 54.000 -0.082 0.000 0.880 172 D CB 1.083 41.828 40.800 -0.091 0.000 0.980 172 D HN 0.385 nan 8.370 nan 0.000 0.509 173 V N 1.250 121.062 119.914 -0.170 0.000 2.841 173 V HA 0.402 4.522 4.120 0.001 0.000 0.310 173 V C -1.100 174.891 176.094 -0.171 0.000 1.090 173 V CA -1.024 61.175 62.300 -0.169 0.000 0.930 173 V CB 2.967 34.645 31.823 -0.242 0.000 1.014 173 V HN -0.091 nan 8.190 nan 0.000 0.425 174 L N 3.144 124.283 121.223 -0.141 0.000 2.381 174 L HA 0.623 4.964 4.340 0.001 0.000 0.274 174 L C -0.580 176.053 176.870 -0.396 0.000 0.988 174 L CA 0.056 54.760 54.840 -0.226 0.000 0.824 174 L CB 1.829 43.777 42.059 -0.186 0.000 1.263 174 L HN 0.802 nan 8.230 nan 0.000 0.410 175 Q N 3.052 122.657 119.800 -0.324 0.000 2.341 175 Q HA 0.735 5.075 4.340 0.001 0.000 0.268 175 Q C -0.828 174.949 176.000 -0.371 0.000 1.013 175 Q CA -0.554 55.001 55.803 -0.412 0.000 0.798 175 Q CB 1.724 30.229 28.738 -0.388 0.000 1.253 175 Q HN 0.971 nan 8.270 nan 0.000 0.457 176 G N 2.046 110.536 108.800 -0.517 0.000 2.642 176 G HA2 0.238 4.198 3.960 0.001 0.000 0.293 176 G HA3 0.238 4.198 3.960 0.001 0.000 0.293 176 G C -1.468 173.269 174.900 -0.271 0.000 1.341 176 G CA -0.621 44.345 45.100 -0.223 0.000 0.916 176 G HN 0.614 nan 8.290 nan 0.000 0.474 177 E N -0.371 119.553 120.200 -0.461 0.000 2.351 177 E HA 0.343 4.693 4.350 0.001 0.000 0.266 177 E C -1.541 175.087 176.600 0.046 0.000 1.031 177 E CA -0.185 55.882 56.400 -0.554 0.000 0.911 177 E CB 0.530 30.013 29.700 -0.362 0.000 0.986 177 E HN 0.423 nan 8.360 nan 0.000 0.446 178 Y N 4.703 124.937 120.300 -0.110 0.000 2.436 178 Y HA 0.287 4.837 4.550 0.000 0.000 0.327 178 Y C -1.598 174.174 175.900 -0.213 0.000 1.138 178 Y CA -0.781 57.290 58.100 -0.048 0.000 1.042 178 Y CB 0.918 39.442 38.460 0.108 0.000 1.302 178 Y HN 0.759 nan 8.280 nan 0.000 0.439 179 N N 2.778 121.069 118.700 -0.681 0.000 3.179 179 N HA 0.268 5.009 4.740 0.001 0.000 0.250 179 N C -0.842 174.422 175.510 -0.411 0.000 1.507 179 N CA -0.859 51.828 53.050 -0.605 0.000 0.883 179 N CB 0.803 39.092 38.487 -0.330 0.000 1.435 179 N HN 0.489 nan 8.380 nan 0.000 0.532 180 L N -0.411 120.639 121.223 -0.289 0.000 2.265 180 L HA 0.044 4.384 4.340 0.001 0.000 0.215 180 L C 1.215 177.880 176.870 -0.343 0.000 1.117 180 L CA 1.047 55.570 54.840 -0.528 0.000 0.782 180 L CB -0.485 40.856 42.059 -1.197 0.000 0.914 180 L HN 0.519 nan 8.230 nan 0.000 0.441 181 L N -1.321 119.718 121.223 -0.305 0.000 2.554 181 L HA 0.104 4.445 4.340 0.001 0.000 0.225 181 L C 0.748 177.555 176.870 -0.106 0.000 1.104 181 L CA 0.155 54.844 54.840 -0.252 0.000 0.866 181 L CB 0.046 41.737 42.059 -0.613 0.000 1.047 181 L HN 0.214 nan 8.230 nan 0.000 0.468 182 N N 0.702 119.363 118.700 -0.066 0.000 2.727 182 N HA 0.179 4.920 4.740 0.001 0.000 0.252 182 N C 0.027 175.582 175.510 0.074 0.000 1.283 182 N CA -0.176 52.913 53.050 0.066 0.000 0.782 182 N CB 0.866 39.444 38.487 0.153 0.000 1.199 182 N HN 0.084 nan 8.380 nan 0.000 0.520 183 R N 0.997 121.553 120.500 0.094 0.000 2.426 183 R HA 0.130 4.471 4.340 0.001 0.000 0.263 183 R C 0.675 177.047 176.300 0.120 0.000 0.961 183 R CA -0.102 56.123 56.100 0.210 0.000 1.086 183 R CB 0.567 30.980 30.300 0.189 0.000 1.186 183 R HN 0.327 nan 8.270 nan 0.000 0.537 184 E N 1.670 121.918 120.200 0.079 0.000 2.130 184 E HA -0.231 4.119 4.350 0.001 0.000 0.196 184 E C 2.045 178.569 176.600 -0.127 0.000 0.998 184 E CA 1.744 58.141 56.400 -0.005 0.000 0.806 184 E CB -0.148 29.571 29.700 0.032 0.000 0.738 184 E HN 0.393 nan 8.360 nan 0.000 0.459 185 A N 0.991 123.722 122.820 -0.148 0.000 1.958 185 A HA -0.344 3.977 4.320 0.001 0.000 0.221 185 A C 1.954 178.980 177.584 -0.929 0.000 1.178 185 A CA 1.985 53.798 52.037 -0.374 0.000 0.642 185 A CB -0.600 18.014 19.000 -0.644 0.000 0.816 185 A HN 0.281 nan 8.150 nan 0.000 0.453 186 E N -0.318 119.229 120.200 -1.089 0.000 2.118 186 E HA -0.254 4.096 4.350 0.001 0.000 0.195 186 E C 2.086 178.505 176.600 -0.301 0.000 0.992 186 E CA 1.724 57.588 56.400 -0.894 0.000 0.804 186 E CB -0.129 29.374 29.700 -0.330 0.000 0.741 186 E HN 0.917 nan 8.360 nan 0.000 0.458 187 K N -0.122 120.146 120.400 -0.219 0.000 2.168 187 K HA 0.028 4.348 4.320 0.001 0.000 0.201 187 K C 2.196 178.713 176.600 -0.139 0.000 1.049 187 K CA 1.438 57.657 56.287 -0.113 0.000 0.974 187 K CB -0.145 32.307 32.500 -0.080 0.000 0.792 187 K HN 0.035 nan 8.250 nan 0.000 0.463 188 T N -1.737 112.670 114.554 -0.246 0.000 2.937 188 T HA 0.075 4.425 4.350 0.001 0.000 0.260 188 T C 1.448 175.859 174.700 -0.482 0.000 1.051 188 T CA 0.482 62.333 62.100 -0.415 0.000 1.141 188 T CB -0.212 68.268 68.868 -0.647 0.000 0.879 188 T HN 0.148 nan 8.240 nan 0.000 0.459 189 F N -0.346 119.581 119.950 -0.039 0.000 2.490 189 F HA 0.426 4.954 4.527 0.001 0.000 0.280 189 F C 1.914 177.857 175.800 0.238 0.000 1.030 189 F CA -1.156 56.902 58.000 0.097 0.000 1.367 189 F CB -0.520 38.562 39.000 0.138 0.000 1.131 189 F HN -0.063 nan 8.300 nan 0.000 0.632 190 F N 1.195 121.160 119.950 0.024 0.000 2.063 190 F HA -0.173 4.355 4.527 0.001 0.000 0.298 190 F C -0.320 175.507 175.800 0.046 0.000 1.105 190 F CA 1.249 59.218 58.000 -0.050 0.000 1.215 190 F CB -2.696 36.203 39.000 -0.167 0.000 0.972 190 F HN -0.029 nan 8.300 nan 0.000 0.483 191 P HA -0.246 nan 4.420 nan 0.000 0.215 191 P C 1.734 179.159 177.300 0.207 0.000 1.163 191 P CA 1.766 64.971 63.100 0.175 0.000 0.894 191 P CB -0.358 31.424 31.700 0.137 0.000 0.791 192 Y N 0.476 120.882 120.300 0.178 0.000 2.114 192 Y HA -0.244 4.307 4.550 0.001 0.000 0.284 192 Y C 2.476 178.548 175.900 0.287 0.000 1.143 192 Y CA 2.569 60.820 58.100 0.251 0.000 1.135 192 Y CB -1.284 37.302 38.460 0.209 0.000 0.980 192 Y HN 0.016 nan 8.280 nan 0.000 0.499 193 T N -1.432 113.399 114.554 0.460 0.000 2.684 193 T HA -0.292 4.059 4.350 0.001 0.000 0.267 193 T C 2.003 176.774 174.700 0.118 0.000 1.036 193 T CA 1.910 64.196 62.100 0.311 0.000 1.148 193 T CB -0.625 68.432 68.868 0.316 0.000 0.863 193 T HN 0.382 nan 8.240 nan 0.000 0.436 194 K N 0.870 121.308 120.400 0.064 0.000 2.057 194 K HA -0.189 4.132 4.320 0.001 0.000 0.207 194 K C 2.492 179.065 176.600 -0.045 0.000 1.049 194 K CA 1.756 58.031 56.287 -0.020 0.000 0.931 194 K CB -0.209 32.270 32.500 -0.036 0.000 0.714 194 K HN 0.399 nan 8.250 nan 0.000 0.440 195 E N 0.579 120.744 120.200 -0.059 0.000 2.031 195 E HA -0.184 4.167 4.350 0.001 0.000 0.193 195 E C 1.077 177.497 176.600 -0.299 0.000 0.994 195 E CA 1.662 57.947 56.400 -0.191 0.000 0.800 195 E CB -0.157 29.396 29.700 -0.246 0.000 0.752 195 E HN 0.455 nan 8.360 nan 0.000 0.447 196 H N -0.126 118.787 119.070 -0.261 0.000 2.555 196 H HA 0.095 4.651 4.556 0.001 0.000 0.283 196 H C 0.320 175.584 175.328 -0.107 0.000 1.037 196 H CA 0.501 56.415 56.048 -0.222 0.000 1.169 196 H CB -0.355 29.196 29.762 -0.353 0.000 1.375 196 H HN 0.183 nan 8.280 nan 0.000 0.582 197 N N 1.115 119.810 118.700 -0.007 0.000 2.727 197 N HA -0.200 4.540 4.740 0.001 0.000 0.249 197 N C -0.861 174.660 175.510 0.018 0.000 1.048 197 N CA 0.212 53.257 53.050 -0.008 0.000 0.714 197 N CB -1.739 36.733 38.487 -0.025 0.000 0.959 197 N HN 0.415 nan 8.380 nan 0.000 0.544 198 I N 0.250 120.853 120.570 0.055 0.000 2.331 198 I HA 0.140 4.310 4.170 0.001 0.000 0.292 198 I C 0.883 177.028 176.117 0.047 0.000 0.998 198 I CA -0.612 60.723 61.300 0.059 0.000 1.267 198 I CB 1.455 39.530 38.000 0.126 0.000 1.386 198 I HN 0.185 nan 8.210 nan 0.000 0.476 199 S N 6.032 121.738 115.700 0.009 0.000 2.564 199 S HA 0.289 4.759 4.470 0.001 0.000 0.278 199 S C -0.692 173.934 174.600 0.044 0.000 1.333 199 S CA -0.230 57.975 58.200 0.008 0.000 1.048 199 S CB 0.304 63.491 63.200 -0.021 0.000 0.900 199 S HN 0.348 nan 8.310 nan 0.000 0.505 200 F N 5.629 125.528 119.950 -0.086 0.000 2.426 200 F HA 0.606 5.133 4.527 0.001 0.000 0.348 200 F C -0.639 175.145 175.800 -0.027 0.000 1.124 200 F CA -0.893 57.070 58.000 -0.062 0.000 1.008 200 F CB 0.735 39.669 39.000 -0.110 0.000 1.139 200 F HN 0.454 nan 8.300 nan 0.000 0.452 201 I N 9.019 129.327 120.570 -0.437 0.000 2.354 201 I HA 0.330 4.500 4.170 0.001 0.000 0.286 201 I C -2.287 173.651 176.117 -0.298 0.000 1.007 201 I CA -2.042 59.141 61.300 -0.196 0.000 1.167 201 I CB 1.710 39.652 38.000 -0.098 0.000 1.320 201 I HN 0.394 nan 8.210 nan 0.000 0.458 202 P HA 0.279 nan 4.420 nan 0.000 0.278 202 P C -1.706 175.686 177.300 0.153 0.000 1.258 202 P CA -0.157 63.043 63.100 0.166 0.000 0.811 202 P CB 1.319 33.261 31.700 0.404 0.000 1.063 203 Y N -2.099 118.245 120.300 0.074 0.000 2.588 203 Y HA 0.626 5.176 4.550 0.001 0.000 0.343 203 Y C -0.396 175.641 175.900 0.228 0.000 1.065 203 Y CA -1.773 56.383 58.100 0.094 0.000 1.038 203 Y CB 0.689 39.171 38.460 0.038 0.000 1.297 203 Y HN 0.396 nan 8.280 nan 0.000 0.467 204 F N 2.105 122.182 119.950 0.212 0.000 3.030 204 F HA -0.115 4.413 4.527 0.000 0.000 0.309 204 F C -2.032 173.765 175.800 -0.006 0.000 0.941 204 F CA 0.170 58.241 58.000 0.118 0.000 1.082 204 F CB -0.844 38.207 39.000 0.086 0.000 1.113 204 F HN 0.600 nan 8.300 nan 0.000 0.716 205 P HA 0.015 nan 4.420 nan 0.000 0.235 205 P C 1.406 178.676 177.300 -0.050 0.000 1.177 205 P CA 1.108 64.116 63.100 -0.153 0.000 0.785 205 P CB 0.229 31.898 31.700 -0.051 0.000 0.885 206 L N -0.892 120.250 121.223 -0.136 0.000 2.693 206 L HA 0.153 4.493 4.340 0.001 0.000 0.235 206 L C 0.398 177.104 176.870 -0.273 0.000 1.127 206 L CA -0.214 54.539 54.840 -0.144 0.000 0.914 206 L CB 0.114 42.137 42.059 -0.060 0.000 1.193 206 L HN -0.364 nan 8.230 nan 0.000 0.502 207 V N 0.626 120.138 119.914 -0.670 0.000 5.830 207 V HA -0.323 3.797 4.120 0.001 0.000 0.274 207 V C 0.958 176.960 176.094 -0.155 0.000 0.632 207 V CA 0.846 62.582 62.300 -0.940 0.000 0.594 207 V CB -2.485 29.070 31.823 -0.447 0.000 0.249 207 V HN 0.759 nan 8.190 nan 0.000 0.697 208 S N -1.571 114.131 115.700 0.003 0.000 3.635 208 S HA -0.152 4.318 4.470 0.001 0.000 0.328 208 S C 1.878 176.695 174.600 0.363 0.000 1.135 208 S CA 1.290 59.670 58.200 0.301 0.000 0.942 208 S CB -1.353 62.080 63.200 0.387 0.000 0.930 208 S HN 2.681 nan 8.310 nan 0.000 0.512 209 G N -0.144 108.758 108.800 0.170 0.000 2.217 209 G HA2 -0.355 3.605 3.960 0.001 0.000 0.246 209 G HA3 -0.355 3.605 3.960 0.001 0.000 0.246 209 G C 0.648 175.576 174.900 0.047 0.000 0.990 209 G CA 0.401 45.532 45.100 0.050 0.000 0.627 209 G HN 0.649 nan 8.290 nan 0.000 0.522 210 L N 0.219 121.597 121.223 0.259 0.000 2.043 210 L HA 0.054 4.394 4.340 0.001 0.000 0.212 210 L C 2.362 179.195 176.870 -0.062 0.000 1.075 210 L CA 2.078 56.995 54.840 0.128 0.000 0.752 210 L CB -0.166 41.856 42.059 -0.061 0.000 0.891 210 L HN 0.450 nan 8.230 nan 0.000 0.432 211 L N -0.875 120.282 121.223 -0.111 0.000 2.629 211 L HA 0.128 4.469 4.340 0.001 0.000 0.230 211 L C 1.478 178.265 176.870 -0.139 0.000 1.151 211 L CA 0.088 54.830 54.840 -0.164 0.000 0.924 211 L CB -0.127 41.789 42.059 -0.238 0.000 1.137 211 L HN 0.156 nan 8.230 nan 0.000 0.457 212 A N -0.585 122.164 122.820 -0.120 0.000 2.508 212 A HA 0.500 4.821 4.320 0.001 0.000 0.257 212 A C 1.539 179.049 177.584 -0.123 0.000 1.226 212 A CA 0.393 52.356 52.037 -0.123 0.000 0.947 212 A CB 0.149 19.077 19.000 -0.120 0.000 1.079 212 A HN 0.395 nan 8.150 nan 0.000 0.531 213 G N 0.437 109.165 108.800 -0.120 0.000 2.160 213 G HA2 -0.338 3.622 3.960 0.001 0.000 0.251 213 G HA3 -0.338 3.622 3.960 0.001 0.000 0.251 213 G C 0.909 175.717 174.900 -0.154 0.000 1.008 213 G CA 0.966 46.004 45.100 -0.103 0.000 0.724 213 G HN 0.572 nan 8.290 nan 0.000 0.514 214 K N -0.795 119.417 120.400 -0.314 0.000 2.288 214 K HA 0.192 4.512 4.320 0.001 0.000 0.201 214 K C 0.697 176.984 176.600 -0.522 0.000 1.048 214 K CA 0.987 56.968 56.287 -0.510 0.000 0.956 214 K CB -0.101 31.900 32.500 -0.832 0.000 0.746 214 K HN 0.573 nan 8.250 nan 0.000 0.461 215 Y N -1.561 118.824 120.300 0.142 0.000 2.753 215 Y HA 0.460 5.010 4.550 0.001 0.000 0.324 215 Y C 0.498 176.449 175.900 0.085 0.000 1.147 215 Y CA -1.082 57.127 58.100 0.181 0.000 1.173 215 Y CB 1.117 39.815 38.460 0.397 0.000 1.361 215 Y HN -0.084 nan 8.280 nan 0.000 0.545 216 T N -3.739 110.990 114.554 0.293 0.000 2.864 216 T HA 0.356 4.707 4.350 0.001 0.000 0.289 216 T C 0.239 175.037 174.700 0.163 0.000 1.082 216 T CA -0.820 61.364 62.100 0.138 0.000 1.009 216 T CB 1.614 70.543 68.868 0.102 0.000 1.234 216 T HN 0.636 nan 8.240 nan 0.000 0.526 217 E N 0.108 120.358 120.200 0.083 0.000 2.268 217 E HA -0.103 4.248 4.350 0.001 0.000 0.195 217 E C 0.714 177.425 176.600 0.184 0.000 0.995 217 E CA 0.988 57.456 56.400 0.115 0.000 0.836 217 E CB -0.015 29.712 29.700 0.044 0.000 0.763 217 E HN 0.566 nan 8.360 nan 0.000 0.491 218 D N 0.641 121.115 120.400 0.125 0.000 2.349 218 D HA -0.002 4.638 4.640 0.001 0.000 0.215 218 D C 0.298 176.614 176.300 0.027 0.000 1.016 218 D CA 0.321 54.363 54.000 0.070 0.000 0.870 218 D CB 0.189 41.013 40.800 0.041 0.000 0.917 218 D HN -0.026 nan 8.370 nan 0.000 0.524 219 T N 1.338 115.935 114.554 0.072 0.000 2.946 219 T HA 0.240 4.590 4.350 0.001 0.000 0.311 219 T C 0.723 175.157 174.700 -0.442 0.000 1.063 219 T CA 0.282 62.310 62.100 -0.120 0.000 1.139 219 T CB 0.902 69.779 68.868 0.014 0.000 0.994 219 T HN 0.171 nan 8.240 nan 0.000 0.547 220 T N 0.095 114.269 114.554 -0.634 0.000 2.900 220 T HA 0.731 5.081 4.350 0.001 0.000 0.303 220 T C -1.196 172.997 174.700 -0.845 0.000 1.142 220 T CA -0.906 60.789 62.100 -0.674 0.000 1.007 220 T CB 1.027 69.721 68.868 -0.290 0.000 1.156 220 T HN 0.271 nan 8.240 nan 0.000 0.490 221 F N 0.607 120.470 119.950 -0.145 0.000 2.556 221 F HA 0.708 5.236 4.527 0.000 0.000 0.327 221 F C -2.267 173.483 175.800 -0.084 0.000 1.059 221 F CA -2.490 55.438 58.000 -0.120 0.000 0.953 221 F CB 0.618 39.512 39.000 -0.177 0.000 1.227 221 F HN 0.407 nan 8.300 nan 0.000 0.478 222 P HA 0.118 nan 4.420 nan 0.000 0.272 222 P C -0.646 176.678 177.300 0.040 0.000 1.223 222 P CA -0.437 62.698 63.100 0.058 0.000 0.784 222 P CB 0.513 32.245 31.700 0.052 0.000 0.923 223 E N 0.861 121.072 120.200 0.018 0.000 2.452 223 E HA 0.183 4.533 4.350 0.001 0.000 0.261 223 E C 1.447 178.045 176.600 -0.002 0.000 0.987 223 E CA 1.390 57.793 56.400 0.006 0.000 0.926 223 E CB 0.070 29.771 29.700 0.001 0.000 0.934 223 E HN 0.797 nan 8.360 nan 0.000 0.452 224 G N 3.428 112.220 108.800 -0.014 0.000 2.241 224 G HA2 -0.262 3.699 3.960 0.001 0.000 0.244 224 G HA3 -0.262 3.699 3.960 0.001 0.000 0.244 224 G C 0.235 175.110 174.900 -0.043 0.000 0.998 224 G CA 0.196 45.281 45.100 -0.025 0.000 0.621 224 G HN 0.607 nan 8.290 nan 0.000 0.519 225 D N 1.626 122.000 120.400 -0.044 0.000 2.382 225 D HA 0.270 4.911 4.640 0.001 0.000 0.259 225 D C 2.152 178.362 176.300 -0.150 0.000 1.224 225 D CA 0.130 54.075 54.000 -0.092 0.000 0.894 225 D CB 0.713 41.468 40.800 -0.076 0.000 1.127 225 D HN 0.357 nan 8.370 nan 0.000 0.487 226 L N 3.532 124.658 121.223 -0.162 0.000 2.447 226 L HA -0.061 4.279 4.340 0.001 0.000 0.225 226 L C 2.092 178.796 176.870 -0.276 0.000 1.148 226 L CA 0.970 55.707 54.840 -0.171 0.000 0.808 226 L CB -0.868 41.108 42.059 -0.137 0.000 0.928 226 L HN 0.280 nan 8.230 nan 0.000 0.448 227 R N 1.486 121.710 120.500 -0.459 0.000 2.057 227 R HA -0.024 4.316 4.340 0.001 0.000 0.229 227 R C 1.344 177.224 176.300 -0.700 0.000 1.136 227 R CA 1.241 56.834 56.100 -0.845 0.000 0.952 227 R CB -0.634 28.832 30.300 -1.390 0.000 0.848 227 R HN 0.686 nan 8.270 nan 0.000 0.430 228 N N 1.107 119.567 118.700 -0.401 0.000 2.581 228 N HA -0.117 4.623 4.740 0.001 0.000 0.230 228 N C 0.088 175.574 175.510 -0.040 0.000 1.310 228 N CA 0.790 53.794 53.050 -0.076 0.000 0.886 228 N CB 0.609 39.143 38.487 0.079 0.000 1.205 228 N HN 0.250 nan 8.380 nan 0.000 0.488 229 E N -0.718 119.430 120.200 -0.086 0.000 2.744 229 E HA 0.031 4.382 4.350 0.001 0.000 0.210 229 E C 1.041 177.628 176.600 -0.022 0.000 0.950 229 E CA -0.163 56.214 56.400 -0.038 0.000 1.282 229 E CB -0.018 29.647 29.700 -0.059 0.000 1.123 229 E HN 0.184 nan 8.360 nan 0.000 0.544 230 Q N 0.503 120.295 119.800 -0.013 0.000 2.245 230 Q HA -0.080 4.261 4.340 0.001 0.000 0.201 230 Q C 0.340 176.400 176.000 0.099 0.000 0.955 230 Q CA 1.919 57.760 55.803 0.063 0.000 0.870 230 Q CB 0.409 29.227 28.738 0.133 0.000 0.945 230 Q HN 0.228 nan 8.270 nan 0.000 0.461 231 E N -1.950 118.333 120.200 0.138 0.000 3.635 231 E HA -0.173 4.178 4.350 0.001 0.000 0.143 231 E C 0.938 177.621 176.600 0.137 0.000 0.835 231 E CA 1.364 57.795 56.400 0.052 0.000 2.897 231 E CB -1.689 27.937 29.700 -0.124 0.000 1.370 231 E HN 0.485 nan 8.360 nan 0.000 0.694 232 H N -0.808 118.434 119.070 0.287 0.000 2.567 232 H HA 0.112 4.668 4.556 0.000 0.000 0.276 232 H C 1.188 176.646 175.328 0.218 0.000 1.016 232 H CA 1.471 57.647 56.048 0.214 0.000 1.186 232 H CB -0.171 29.701 29.762 0.184 0.000 1.351 232 H HN 0.180 nan 8.280 nan 0.000 0.605 233 F N 0.093 120.230 119.950 0.312 0.000 2.724 233 F HA 0.192 4.719 4.527 0.001 0.000 0.306 233 F C 1.208 177.136 175.800 0.215 0.000 1.100 233 F CA -0.165 58.049 58.000 0.356 0.000 1.255 233 F CB 0.663 39.764 39.000 0.168 0.000 1.072 233 F HN -0.218 nan 8.300 nan 0.000 0.589 234 K N 0.214 120.801 120.400 0.311 0.000 2.168 234 K HA 0.400 4.720 4.320 0.001 0.000 0.258 234 K C 1.109 177.811 176.600 0.170 0.000 1.010 234 K CA 0.345 56.745 56.287 0.188 0.000 0.929 234 K CB 0.298 32.872 32.500 0.123 0.000 0.998 234 K HN 0.202 nan 8.250 nan 0.000 0.479 235 G N 1.702 110.574 108.800 0.121 0.000 2.582 235 G HA2 -0.348 3.612 3.960 0.001 0.000 0.369 235 G HA3 -0.348 3.612 3.960 0.001 0.000 0.369 235 G C 0.707 175.685 174.900 0.131 0.000 1.370 235 G CA 0.333 45.495 45.100 0.103 0.000 0.955 235 G HN 0.742 nan 8.290 nan 0.000 0.525 236 E N 0.557 120.815 120.200 0.097 0.000 2.401 236 E HA -0.069 4.282 4.350 0.001 0.000 0.199 236 E C 2.738 179.393 176.600 0.093 0.000 1.023 236 E CA 0.723 57.175 56.400 0.087 0.000 0.859 236 E CB -0.146 29.585 29.700 0.052 0.000 0.780 236 E HN 0.539 nan 8.360 nan 0.000 0.523 237 R N -0.438 120.134 120.500 0.119 0.000 2.081 237 R HA -0.145 4.195 4.340 0.001 0.000 0.235 237 R C 2.199 178.567 176.300 0.115 0.000 1.131 237 R CA 1.305 57.478 56.100 0.121 0.000 0.960 237 R CB -0.373 30.025 30.300 0.163 0.000 0.856 237 R HN 0.138 nan 8.270 nan 0.000 0.436 238 F N 1.952 121.915 119.950 0.022 0.000 2.051 238 F HA -0.208 4.319 4.527 0.000 0.000 0.296 238 F C 2.035 177.816 175.800 -0.033 0.000 1.122 238 F CA 1.633 59.611 58.000 -0.038 0.000 1.201 238 F CB -0.118 38.897 39.000 0.024 0.000 0.978 238 F HN -0.203 nan 8.300 nan 0.000 0.472 239 K N 0.064 120.476 120.400 0.020 0.000 2.063 239 K HA -0.224 4.096 4.320 0.001 0.000 0.208 239 K C 2.014 178.534 176.600 -0.133 0.000 1.048 239 K CA 2.027 58.265 56.287 -0.083 0.000 0.928 239 K CB -0.352 32.178 32.500 0.049 0.000 0.713 239 K HN 0.426 nan 8.250 nan 0.000 0.442 240 E N 0.528 120.682 120.200 -0.077 0.000 2.058 240 E HA -0.168 4.182 4.350 0.001 0.000 0.194 240 E C 1.807 178.331 176.600 -0.126 0.000 0.997 240 E CA 1.093 57.444 56.400 -0.082 0.000 0.801 240 E CB -0.007 29.668 29.700 -0.042 0.000 0.746 240 E HN 0.289 nan 8.360 nan 0.000 0.450 241 N N 0.553 119.161 118.700 -0.152 0.000 2.270 241 N HA -0.092 4.649 4.740 0.001 0.000 0.181 241 N C 1.835 177.232 175.510 -0.188 0.000 1.016 241 N CA 0.751 53.712 53.050 -0.148 0.000 0.870 241 N CB -0.005 38.385 38.487 -0.162 0.000 0.979 241 N HN 0.173 nan 8.380 nan 0.000 0.431 242 I N 1.106 121.487 120.570 -0.315 0.000 2.202 242 I HA -0.182 3.988 4.170 0.001 0.000 0.242 242 I C 2.448 178.474 176.117 -0.152 0.000 1.091 242 I CA 0.862 61.993 61.300 -0.282 0.000 1.368 242 I CB -0.572 37.190 38.000 -0.398 0.000 1.058 242 I HN 0.136 nan 8.210 nan 0.000 0.410 243 R N 1.235 121.651 120.500 -0.140 0.000 2.189 243 R HA -0.175 4.165 4.340 0.001 0.000 0.223 243 R C 2.222 178.464 176.300 -0.096 0.000 1.092 243 R CA 1.260 57.303 56.100 -0.094 0.000 0.989 243 R CB 0.030 30.280 30.300 -0.082 0.000 0.876 243 R HN 0.229 nan 8.270 nan 0.000 0.457 244 K N -0.460 119.865 120.400 -0.125 0.000 2.186 244 K HA 0.014 4.335 4.320 0.001 0.000 0.202 244 K C 1.707 178.258 176.600 -0.080 0.000 1.052 244 K CA 0.527 56.702 56.287 -0.188 0.000 0.965 244 K CB 0.371 32.685 32.500 -0.309 0.000 0.746 244 K HN 0.008 nan 8.250 nan 0.000 0.457 245 V N 2.057 121.993 119.914 0.037 0.000 2.453 245 V HA -0.203 3.917 4.120 0.001 0.000 0.247 245 V C 1.660 177.784 176.094 0.051 0.000 1.048 245 V CA 1.476 63.850 62.300 0.123 0.000 1.049 245 V CB -0.471 31.366 31.823 0.023 0.000 0.672 245 V HN 0.381 nan 8.190 nan 0.000 0.457 246 N N 0.463 119.164 118.700 0.003 0.000 2.348 246 N HA -0.155 4.586 4.740 0.001 0.000 0.185 246 N C 1.620 177.147 175.510 0.028 0.000 1.019 246 N CA 0.973 54.026 53.050 0.005 0.000 0.880 246 N CB -0.256 38.223 38.487 -0.013 0.000 0.965 246 N HN 0.516 nan 8.380 nan 0.000 0.437 247 K N 0.376 120.798 120.400 0.037 0.000 2.574 247 K HA 0.069 4.390 4.320 0.001 0.000 0.193 247 K C 1.331 178.030 176.600 0.165 0.000 1.035 247 K CA 0.298 56.637 56.287 0.087 0.000 0.982 247 K CB 0.130 32.676 32.500 0.077 0.000 0.795 247 K HN 0.205 nan 8.250 nan 0.000 0.491 248 L N -0.612 120.692 121.223 0.134 0.000 2.585 248 L HA 0.114 4.454 4.340 0.001 0.000 0.226 248 L C 2.207 179.130 176.870 0.088 0.000 1.113 248 L CA -0.080 54.848 54.840 0.146 0.000 0.876 248 L CB -0.203 41.926 42.059 0.115 0.000 1.072 248 L HN 0.104 nan 8.230 nan 0.000 0.468 249 A N 1.563 124.418 122.820 0.058 0.000 1.892 249 A HA -0.161 4.160 4.320 0.001 0.000 0.218 249 A C -0.134 177.466 177.584 0.027 0.000 1.188 249 A CA 1.847 53.906 52.037 0.036 0.000 0.631 249 A CB -1.663 17.350 19.000 0.021 0.000 0.822 249 A HN 0.250 nan 8.150 nan 0.000 0.447 250 P HA -0.142 nan 4.420 nan 0.000 0.215 250 P C 1.404 178.693 177.300 -0.018 0.000 1.157 250 P CA 1.059 64.145 63.100 -0.022 0.000 0.868 250 P CB -0.151 31.515 31.700 -0.057 0.000 0.788 251 I N -0.901 119.681 120.570 0.019 0.000 2.286 251 I HA -0.260 3.910 4.170 0.001 0.000 0.248 251 I C 2.282 178.485 176.117 0.142 0.000 1.115 251 I CA 1.488 62.835 61.300 0.077 0.000 1.392 251 I CB -0.876 37.219 38.000 0.159 0.000 1.065 251 I HN -0.071 nan 8.210 nan 0.000 0.418 252 A N 0.727 123.616 122.820 0.115 0.000 1.877 252 A HA -0.236 4.085 4.320 0.001 0.000 0.216 252 A C 2.178 179.808 177.584 0.076 0.000 1.186 252 A CA 1.827 53.937 52.037 0.121 0.000 0.620 252 A CB -0.600 18.454 19.000 0.091 0.000 0.822 252 A HN 0.359 nan 8.150 nan 0.000 0.443 253 E N -0.355 119.862 120.200 0.028 0.000 2.038 253 E HA -0.224 4.126 4.350 0.001 0.000 0.195 253 E C 2.059 178.634 176.600 -0.041 0.000 1.000 253 E CA 1.732 58.130 56.400 -0.003 0.000 0.803 253 E CB -0.164 29.526 29.700 -0.017 0.000 0.750 253 E HN 0.630 nan 8.360 nan 0.000 0.448 254 K N -0.086 120.255 120.400 -0.098 0.000 2.059 254 K HA -0.215 4.106 4.320 0.001 0.000 0.212 254 K C 1.465 177.894 176.600 -0.285 0.000 1.050 254 K CA 1.681 57.828 56.287 -0.233 0.000 0.927 254 K CB -0.071 32.207 32.500 -0.369 0.000 0.714 254 K HN 0.317 nan 8.250 nan 0.000 0.447 255 H N -0.536 118.532 119.070 -0.003 0.000 2.526 255 H HA 0.079 4.636 4.556 0.001 0.000 0.274 255 H C 0.088 175.404 175.328 -0.021 0.000 0.999 255 H CA 0.289 56.333 56.048 -0.007 0.000 1.157 255 H CB 0.093 29.856 29.762 0.002 0.000 1.407 255 H HN 0.295 nan 8.280 nan 0.000 0.568 256 N N 0.492 119.222 118.700 0.050 0.000 2.740 256 N HA -0.175 4.565 4.740 0.001 0.000 0.248 256 N C -0.315 175.195 175.510 -0.000 0.000 1.062 256 N CA 0.898 53.959 53.050 0.018 0.000 0.704 256 N CB -1.017 37.472 38.487 0.004 0.000 0.968 256 N HN 0.312 nan 8.380 nan 0.000 0.547 257 V N -5.419 114.509 119.914 0.023 0.000 3.087 257 V HA 0.735 4.856 4.120 0.001 0.000 0.311 257 V C -0.012 176.154 176.094 0.120 0.000 1.333 257 V CA -0.877 61.406 62.300 -0.028 0.000 1.054 257 V CB 1.999 33.749 31.823 -0.123 0.000 1.123 257 V HN -0.062 nan 8.190 nan 0.000 0.473 258 D N -0.796 119.815 120.400 0.352 0.000 2.384 258 D HA 0.546 5.187 4.640 0.001 0.000 0.250 258 D C 1.338 177.741 176.300 0.172 0.000 1.029 258 D CA -0.504 53.648 54.000 0.252 0.000 0.990 258 D CB 2.415 43.349 40.800 0.223 0.000 1.175 258 D HN 0.527 nan 8.370 nan 0.000 0.532 259 I N 1.333 121.941 120.570 0.063 0.000 2.151 259 I HA -0.200 3.970 4.170 0.001 0.000 0.243 259 I C -0.587 175.508 176.117 -0.038 0.000 1.080 259 I CA 1.252 62.560 61.300 0.014 0.000 1.339 259 I CB -1.101 36.890 38.000 -0.014 0.000 1.039 259 I HN 0.320 nan 8.210 nan 0.000 0.409 260 P HA -0.189 nan 4.420 nan 0.000 0.216 260 P C 1.163 178.367 177.300 -0.160 0.000 1.150 260 P CA 1.883 64.881 63.100 -0.170 0.000 0.837 260 P CB -0.301 31.254 31.700 -0.242 0.000 0.786 261 H N -0.541 118.521 119.070 -0.014 0.000 2.353 261 H HA -0.053 4.503 4.556 0.001 0.000 0.300 261 H C 2.170 177.481 175.328 -0.028 0.000 1.090 261 H CA 0.943 56.986 56.048 -0.008 0.000 1.327 261 H CB -0.464 29.301 29.762 0.006 0.000 1.383 261 H HN 0.037 nan 8.280 nan 0.000 0.508 262 I N 0.079 120.703 120.570 0.091 0.000 2.202 262 I HA -0.201 3.969 4.170 0.001 0.000 0.242 262 I C 2.310 178.402 176.117 -0.042 0.000 1.091 262 I CA 0.841 62.161 61.300 0.033 0.000 1.368 262 I CB -0.883 37.152 38.000 0.059 0.000 1.058 262 I HN 0.154 nan 8.210 nan 0.000 0.410 263 V N 1.291 121.124 119.914 -0.136 0.000 2.255 263 V HA -0.281 3.839 4.120 0.001 0.000 0.247 263 V C 2.652 178.469 176.094 -0.462 0.000 1.051 263 V CA 1.744 63.834 62.300 -0.350 0.000 1.018 263 V CB -0.554 31.061 31.823 -0.346 0.000 0.641 263 V HN 0.316 nan 8.190 nan 0.000 0.445 264 L N -0.089 121.024 121.223 -0.183 0.000 2.046 264 L HA -0.151 4.190 4.340 0.001 0.000 0.208 264 L C 2.722 179.615 176.870 0.039 0.000 1.077 264 L CA 1.545 56.396 54.840 0.019 0.000 0.747 264 L CB -0.858 41.263 42.059 0.103 0.000 0.896 264 L HN 0.363 nan 8.230 nan 0.000 0.432 265 A N -0.632 122.197 122.820 0.016 0.000 1.940 265 A HA -0.284 4.036 4.320 0.001 0.000 0.219 265 A C 2.004 179.601 177.584 0.021 0.000 1.176 265 A CA 1.664 53.709 52.037 0.014 0.000 0.631 265 A CB -1.051 17.940 19.000 -0.015 0.000 0.814 265 A HN 0.625 nan 8.150 nan 0.000 0.446 266 W N -0.193 120.997 121.300 -0.183 0.000 2.333 266 W HA -0.246 4.414 4.660 0.001 0.000 0.316 266 W C 1.967 178.462 176.519 -0.041 0.000 1.215 266 W CA 2.286 59.533 57.345 -0.164 0.000 1.278 266 W CB -0.519 28.764 29.460 -0.295 0.000 1.154 266 W HN 0.447 nan 8.180 nan 0.000 0.486 267 Y N 0.086 120.562 120.300 0.293 0.000 2.114 267 Y HA -0.282 4.268 4.550 0.000 0.000 0.282 267 Y C 2.566 178.491 175.900 0.042 0.000 1.165 267 Y CA 1.578 59.814 58.100 0.226 0.000 1.148 267 Y CB -1.629 37.003 38.460 0.287 0.000 0.972 267 Y HN -0.020 nan 8.280 nan 0.000 0.504 268 L N -0.702 120.626 121.223 0.174 0.000 2.127 268 L HA -0.238 4.103 4.340 0.001 0.000 0.211 268 L C 2.408 179.244 176.870 -0.057 0.000 1.089 268 L CA 1.183 56.051 54.840 0.047 0.000 0.757 268 L CB -0.579 41.488 42.059 0.012 0.000 0.899 268 L HN 0.284 nan 8.230 nan 0.000 0.434 269 A N -0.779 121.964 122.820 -0.130 0.000 2.121 269 A HA -0.079 4.241 4.320 0.001 0.000 0.218 269 A C 0.970 178.411 177.584 -0.239 0.000 1.154 269 A CA 0.399 52.316 52.037 -0.199 0.000 0.679 269 A CB -0.279 18.561 19.000 -0.267 0.000 0.795 269 A HN 0.195 nan 8.150 nan 0.000 0.458 270 R N -0.074 120.276 120.500 -0.251 0.000 2.449 270 R HA 0.129 4.469 4.340 0.001 0.000 0.296 270 R C -1.896 174.272 176.300 -0.220 0.000 1.047 270 R CA -1.911 54.040 56.100 -0.248 0.000 1.018 270 R CB -0.232 29.955 30.300 -0.188 0.000 0.962 270 R HN 0.128 nan 8.270 nan 0.000 0.428 271 P HA -0.156 nan 4.420 nan 0.000 0.217 271 P C 0.250 177.415 177.300 -0.225 0.000 1.148 271 P CA 1.288 64.281 63.100 -0.177 0.000 0.828 271 P CB 0.352 31.966 31.700 -0.143 0.000 0.783 272 E N -1.274 118.696 120.200 -0.383 0.000 2.482 272 E HA 0.049 4.400 4.350 0.001 0.000 0.196 272 E C 0.505 176.897 176.600 -0.347 0.000 1.047 272 E CA 0.386 56.491 56.400 -0.492 0.000 0.869 272 E CB -0.273 28.783 29.700 -1.073 0.000 0.836 272 E HN 0.314 nan 8.360 nan 0.000 0.520 273 I N 1.029 121.456 120.570 -0.239 0.000 2.378 273 I HA 0.149 4.319 4.170 0.001 0.000 0.291 273 I C 0.264 176.356 176.117 -0.041 0.000 0.992 273 I CA -0.392 60.874 61.300 -0.056 0.000 1.154 273 I CB 1.866 39.896 38.000 0.049 0.000 1.315 273 I HN -0.126 nan 8.210 nan 0.000 0.448 274 D N 5.450 125.839 120.400 -0.019 0.000 2.422 274 D HA 0.312 4.952 4.640 0.001 0.000 0.218 274 D C 0.180 176.460 176.300 -0.032 0.000 1.047 274 D CA 0.821 54.800 54.000 -0.035 0.000 0.885 274 D CB 1.870 42.649 40.800 -0.035 0.000 1.035 274 D HN 0.351 nan 8.370 nan 0.000 0.502 275 I N 0.467 121.035 120.570 -0.003 0.000 2.913 275 I HA 0.268 4.439 4.170 0.001 0.000 0.302 275 I C -1.798 174.342 176.117 0.039 0.000 1.246 275 I CA -0.733 60.565 61.300 -0.004 0.000 1.010 275 I CB 2.337 40.334 38.000 -0.005 0.000 1.259 275 I HN -0.304 nan 8.210 nan 0.000 0.434 276 L N 6.264 127.513 121.223 0.044 0.000 2.322 276 L HA 0.574 4.914 4.340 0.001 0.000 0.269 276 L C -0.340 176.571 176.870 0.068 0.000 1.012 276 L CA -0.831 54.058 54.840 0.082 0.000 0.815 276 L CB 1.946 44.071 42.059 0.111 0.000 1.295 276 L HN 0.541 nan 8.230 nan 0.000 0.438 277 I N -0.619 119.997 120.570 0.077 0.000 2.976 277 I HA 0.338 4.509 4.170 0.001 0.000 0.328 277 I C -2.408 173.755 176.117 0.078 0.000 1.396 277 I CA -1.604 59.735 61.300 0.066 0.000 0.869 277 I CB 0.469 38.493 38.000 0.041 0.000 2.156 277 I HN 0.273 nan 8.210 nan 0.000 0.595 278 P HA 0.139 nan 4.420 nan 0.000 0.268 278 P C 0.557 177.890 177.300 0.055 0.000 1.205 278 P CA 0.561 63.706 63.100 0.074 0.000 0.771 278 P CB 1.195 32.935 31.700 0.066 0.000 0.858 279 G N 1.108 109.939 108.800 0.052 0.000 2.563 279 G HA2 0.580 4.540 3.960 0.001 0.000 0.283 279 G HA3 0.580 4.540 3.960 0.001 0.000 0.283 279 G C -0.881 174.016 174.900 -0.005 0.000 1.309 279 G CA -0.083 45.029 45.100 0.021 0.000 1.022 279 G HN 0.815 nan 8.290 nan 0.000 0.501 280 A N -1.407 121.386 122.820 -0.045 0.000 2.571 280 A HA 0.587 4.908 4.320 0.001 0.000 0.296 280 A C 0.050 177.565 177.584 -0.115 0.000 1.005 280 A CA -0.380 51.620 52.037 -0.061 0.000 0.682 280 A CB 0.678 19.659 19.000 -0.032 0.000 1.292 280 A HN 0.569 nan 8.150 nan 0.000 0.420 281 K N -0.044 120.283 120.400 -0.122 0.000 2.350 281 K HA 0.220 4.540 4.320 0.001 0.000 0.196 281 K C 0.500 177.042 176.600 -0.096 0.000 1.084 281 K CA 0.493 56.685 56.287 -0.158 0.000 0.967 281 K CB 0.553 32.939 32.500 -0.191 0.000 0.950 281 K HN 0.630 nan 8.250 nan 0.000 0.512 282 R N -0.412 120.050 120.500 -0.063 0.000 2.854 282 R HA 0.443 4.783 4.340 0.001 0.000 0.271 282 R C 0.574 176.861 176.300 -0.021 0.000 0.996 282 R CA -0.268 55.810 56.100 -0.037 0.000 0.961 282 R CB 1.349 31.633 30.300 -0.027 0.000 1.182 282 R HN -0.031 nan 8.270 nan 0.000 0.479 283 A N 1.636 124.449 122.820 -0.011 0.000 1.873 283 A HA -0.262 4.058 4.320 0.001 0.000 0.218 283 A C 1.607 179.194 177.584 0.004 0.000 1.193 283 A CA 2.237 54.273 52.037 -0.002 0.000 0.629 283 A CB -0.762 18.241 19.000 0.005 0.000 0.826 283 A HN 0.975 nan 8.150 nan 0.000 0.447 284 D N -0.395 120.008 120.400 0.006 0.000 2.158 284 D HA -0.281 4.359 4.640 0.001 0.000 0.197 284 D C 1.777 178.088 176.300 0.018 0.000 0.995 284 D CA 1.751 55.759 54.000 0.013 0.000 0.846 284 D CB -0.703 40.104 40.800 0.011 0.000 0.941 284 D HN 0.716 nan 8.370 nan 0.000 0.456 285 Q N -0.058 119.748 119.800 0.010 0.000 2.119 285 Q HA -0.044 4.297 4.340 0.001 0.000 0.201 285 Q C 2.484 178.499 176.000 0.025 0.000 0.972 285 Q CA 0.376 56.187 55.803 0.012 0.000 0.847 285 Q CB -0.068 28.666 28.738 -0.007 0.000 0.903 285 Q HN 0.304 nan 8.270 nan 0.000 0.433 286 L N 1.102 122.336 121.223 0.019 0.000 2.017 286 L HA -0.156 4.185 4.340 0.001 0.000 0.208 286 L C 1.981 178.879 176.870 0.048 0.000 1.073 286 L CA 1.698 56.555 54.840 0.029 0.000 0.745 286 L CB -0.585 41.482 42.059 0.013 0.000 0.894 286 L HN 0.294 nan 8.230 nan 0.000 0.432 287 I N 0.439 121.032 120.570 0.038 0.000 2.454 287 I HA -0.277 3.893 4.170 0.001 0.000 0.254 287 I C 2.044 178.205 176.117 0.074 0.000 1.156 287 I CA 1.528 62.855 61.300 0.044 0.000 1.433 287 I CB -0.350 37.667 38.000 0.028 0.000 1.082 287 I HN 0.338 nan 8.210 nan 0.000 0.432 288 D N 0.656 121.109 120.400 0.089 0.000 2.249 288 D HA -0.115 4.526 4.640 0.001 0.000 0.205 288 D C 1.861 178.294 176.300 0.222 0.000 0.962 288 D CA 0.863 54.955 54.000 0.153 0.000 0.860 288 D CB 0.037 40.915 40.800 0.131 0.000 0.955 288 D HN 0.127 nan 8.370 nan 0.000 0.505 289 N N 0.281 119.064 118.700 0.138 0.000 2.142 289 N HA -0.065 4.675 4.740 0.001 0.000 0.186 289 N C 1.951 177.570 175.510 0.182 0.000 1.023 289 N CA 0.559 53.688 53.050 0.133 0.000 0.852 289 N CB -0.181 38.359 38.487 0.088 0.000 0.998 289 N HN 0.337 nan 8.380 nan 0.000 0.424 290 I N 1.325 122.002 120.570 0.179 0.000 2.423 290 I HA -0.242 3.929 4.170 0.001 0.000 0.254 290 I C 2.295 178.537 176.117 0.208 0.000 1.151 290 I CA 0.925 62.367 61.300 0.237 0.000 1.421 290 I CB -0.160 37.957 38.000 0.195 0.000 1.079 290 I HN 0.133 nan 8.210 nan 0.000 0.431 291 K N 0.645 121.138 120.400 0.156 0.000 2.281 291 K HA -0.181 4.140 4.320 0.001 0.000 0.203 291 K C 1.901 178.541 176.600 0.066 0.000 1.046 291 K CA 1.512 57.834 56.287 0.060 0.000 0.938 291 K CB -0.031 32.414 32.500 -0.091 0.000 0.737 291 K HN 0.264 nan 8.250 nan 0.000 0.458 292 T N 0.497 115.162 114.554 0.186 0.000 2.759 292 T HA -0.164 4.186 4.350 0.001 0.000 0.269 292 T C 1.704 176.430 174.700 0.044 0.000 1.042 292 T CA 1.336 63.526 62.100 0.151 0.000 1.140 292 T CB -0.219 68.741 68.868 0.153 0.000 0.864 292 T HN 0.399 nan 8.240 nan 0.000 0.455 293 A N 1.455 124.295 122.820 0.033 0.000 2.121 293 A HA -0.087 4.234 4.320 0.001 0.000 0.218 293 A C 1.849 179.432 177.584 -0.002 0.000 1.154 293 A CA 1.195 53.205 52.037 -0.045 0.000 0.679 293 A CB -0.257 18.678 19.000 -0.108 0.000 0.795 293 A HN 0.353 nan 8.150 nan 0.000 0.458 294 D N -0.557 119.858 120.400 0.025 0.000 2.349 294 D HA 0.113 4.753 4.640 0.001 0.000 0.215 294 D C 0.289 176.579 176.300 -0.017 0.000 1.016 294 D CA 0.251 54.260 54.000 0.015 0.000 0.870 294 D CB 0.174 40.985 40.800 0.018 0.000 0.917 294 D HN 0.186 nan 8.370 nan 0.000 0.524 295 V N 1.005 120.895 119.914 -0.041 0.000 2.649 295 V HA 0.214 4.335 4.120 0.001 0.000 0.292 295 V C 0.552 176.578 176.094 -0.114 0.000 1.055 295 V CA 0.256 62.497 62.300 -0.098 0.000 1.023 295 V CB 1.634 33.389 31.823 -0.113 0.000 0.992 295 V HN -0.060 nan 8.190 nan 0.000 0.480 296 T N 6.014 120.471 114.554 -0.163 0.000 3.038 296 T HA 0.448 4.798 4.350 0.001 0.000 0.344 296 T C -0.373 174.227 174.700 -0.167 0.000 1.054 296 T CA -0.361 61.671 62.100 -0.112 0.000 1.092 296 T CB 0.371 69.218 68.868 -0.034 0.000 1.031 296 T HN 0.347 nan 8.240 nan 0.000 0.482 297 L N 2.696 123.818 121.223 -0.167 0.000 2.417 297 L HA 0.444 4.784 4.340 0.001 0.000 0.268 297 L C 1.272 178.162 176.870 0.034 0.000 1.158 297 L CA -0.578 54.205 54.840 -0.095 0.000 0.819 297 L CB 0.626 42.673 42.059 -0.020 0.000 1.112 297 L HN 0.626 nan 8.230 nan 0.000 0.458 298 S N 0.893 116.662 115.700 0.116 0.000 2.632 298 S HA 0.145 4.615 4.470 0.001 0.000 0.267 298 S C 0.664 175.316 174.600 0.085 0.000 1.276 298 S CA -0.836 57.421 58.200 0.094 0.000 0.998 298 S CB 1.392 64.654 63.200 0.104 0.000 0.953 298 S HN 0.560 nan 8.310 nan 0.000 0.547 299 Q N 0.782 120.621 119.800 0.064 0.000 2.170 299 Q HA -0.148 4.193 4.340 0.001 0.000 0.203 299 Q C 1.950 178.009 176.000 0.100 0.000 0.976 299 Q CA 1.719 57.561 55.803 0.066 0.000 0.858 299 Q CB -0.538 28.228 28.738 0.046 0.000 0.907 299 Q HN 0.978 nan 8.270 nan 0.000 0.433 300 E N 0.616 120.873 120.200 0.094 0.000 2.077 300 E HA -0.187 4.163 4.350 0.001 0.000 0.193 300 E C 1.121 177.817 176.600 0.159 0.000 0.989 300 E CA 1.112 57.575 56.400 0.105 0.000 0.800 300 E CB 0.228 29.966 29.700 0.064 0.000 0.746 300 E HN 0.241 nan 8.360 nan 0.000 0.452 301 D N 0.490 120.990 120.400 0.168 0.000 2.097 301 D HA -0.148 4.492 4.640 0.001 0.000 0.195 301 D C 2.104 178.597 176.300 0.323 0.000 0.989 301 D CA 1.016 55.156 54.000 0.233 0.000 0.827 301 D CB -0.233 40.708 40.800 0.236 0.000 0.966 301 D HN 0.311 nan 8.370 nan 0.000 0.456 302 I N 0.563 121.307 120.570 0.290 0.000 2.208 302 I HA -0.266 3.905 4.170 0.001 0.000 0.245 302 I C 2.559 178.938 176.117 0.436 0.000 1.097 302 I CA 0.891 62.426 61.300 0.392 0.000 1.363 302 I CB -0.239 37.858 38.000 0.161 0.000 1.051 302 I HN -0.063 nan 8.210 nan 0.000 0.413 303 S N 0.573 116.447 115.700 0.290 0.000 2.355 303 S HA -0.208 4.262 4.470 0.001 0.000 0.222 303 S C 2.052 176.799 174.600 0.244 0.000 1.031 303 S CA 1.198 59.545 58.200 0.245 0.000 0.993 303 S CB -0.420 62.888 63.200 0.180 0.000 0.859 303 S HN 0.435 nan 8.310 nan 0.000 0.453 304 F N 2.305 122.324 119.950 0.115 0.000 2.069 304 F HA -0.059 4.468 4.527 0.001 0.000 0.298 304 F C 1.857 177.687 175.800 0.050 0.000 1.113 304 F CA 1.685 59.724 58.000 0.065 0.000 1.214 304 F CB -0.537 38.494 39.000 0.052 0.000 0.978 304 F HN 0.228 nan 8.300 nan 0.000 0.474 305 I N 0.312 120.916 120.570 0.057 0.000 2.208 305 I HA -0.303 3.867 4.170 0.001 0.000 0.245 305 I C 2.223 178.220 176.117 -0.201 0.000 1.097 305 I CA 1.916 63.124 61.300 -0.154 0.000 1.363 305 I CB -0.748 37.121 38.000 -0.217 0.000 1.051 305 I HN 0.220 nan 8.210 nan 0.000 0.413 306 D N 1.227 121.658 120.400 0.051 0.000 2.104 306 D HA -0.215 4.425 4.640 0.001 0.000 0.194 306 D C 2.146 178.453 176.300 0.012 0.000 0.994 306 D CA 1.592 55.686 54.000 0.156 0.000 0.830 306 D CB 0.115 41.136 40.800 0.368 0.000 0.959 306 D HN 0.009 nan 8.370 nan 0.000 0.452 307 K N -0.145 120.225 120.400 -0.050 0.000 2.062 307 K HA -0.060 4.260 4.320 0.001 0.000 0.205 307 K C 2.187 178.632 176.600 -0.258 0.000 1.051 307 K CA 0.360 56.580 56.287 -0.112 0.000 0.941 307 K CB -0.861 31.587 32.500 -0.088 0.000 0.719 307 K HN 0.255 nan 8.250 nan 0.000 0.440 308 L N 0.217 121.157 121.223 -0.472 0.000 2.079 308 L HA -0.095 4.246 4.340 0.001 0.000 0.210 308 L C 0.925 177.379 176.870 -0.693 0.000 1.081 308 L CA 1.672 56.105 54.840 -0.679 0.000 0.752 308 L CB -0.239 41.239 42.059 -0.968 0.000 0.896 308 L HN -0.017 nan 8.230 nan 0.000 0.433 309 F N 0.362 120.107 119.950 -0.340 0.000 2.975 309 F HA 0.496 5.023 4.527 0.001 0.000 0.311 309 F C 0.812 176.496 175.800 -0.194 0.000 1.239 309 F CA -0.361 57.467 58.000 -0.287 0.000 1.282 309 F CB -0.589 38.176 39.000 -0.392 0.000 1.071 309 F HN 0.015 nan 8.300 nan 0.000 0.516 310 A N 0.657 123.437 122.820 -0.068 0.000 2.388 310 A HA 0.443 4.763 4.320 0.001 0.000 0.257 310 A C -1.267 176.314 177.584 -0.005 0.000 1.095 310 A CA -0.878 51.147 52.037 -0.019 0.000 0.791 310 A CB 0.257 19.234 19.000 -0.040 0.000 1.029 310 A HN 0.303 nan 8.150 nan 0.000 0.489 311 P HA 0.283 nan 4.420 nan 0.000 0.213 311 P C 0.748 178.056 177.300 0.014 0.000 1.169 311 P CA 1.374 64.491 63.100 0.028 0.000 0.885 311 P CB 0.069 31.793 31.700 0.040 0.000 0.779 312 G N 0.000 108.807 108.800 0.012 0.000 5.446 312 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 312 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 312 G CA 0.000 45.103 45.100 0.006 0.000 0.502 312 G HN 0.000 nan 8.290 nan 0.000 0.925