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 3owo_1_D DATA FIRST_RESID 3 DATA SEQUENCE SSTFYIPFVN EMGEGSLEKA IKDLNGSGFK NALIVSDAFM NKSGVVKQVA DATA SEQUENCE DLLKAQGINS AVYDGVMPNP TVTAVLEGLK ILKDNNSDFV ISLGGGSPHD DATA SEQUENCE CAKAIALVAT NGGEVKDYEG IDKSKKPALP LMSINTTAGT ASEMTRFCII DATA SEQUENCE TDEVRHVKMA IVDRHVTPMV SVNDPLLMVG MPKGLTAATG MDALTHAFEA DATA SEQUENCE YSSTAATPIT DACALKAASM IAKNLKTACD NGKDMPAREA MAYAQFLAGM DATA SEQUENCE AFNNASLGYV HAMAHQLGGY YNLPHGVCNA VLLPHVLAYN ASVVAGRLKD DATA SEQUENCE VGVAMGLDIA NLGDKEGAEA TIQAVRDLAA SIGIPANLTE LGAKKEDVPL DATA SEQUENCE LADHALKDAC ALTNPRQGDQ KEVEELFLSA F 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.605 174.600 0.009 0.000 1.055 3 S CA 0.000 58.203 58.200 0.005 0.000 1.107 3 S CB 0.000 63.204 63.200 0.006 0.000 0.593 4 S N 1.928 117.630 115.700 0.003 0.000 2.688 4 S HA 0.896 5.366 4.470 -0.000 0.000 0.275 4 S C -1.301 173.281 174.600 -0.030 0.000 1.175 4 S CA -0.714 57.489 58.200 0.005 0.000 0.818 4 S CB 1.843 65.057 63.200 0.023 0.000 1.157 4 S HN 0.738 nan 8.310 nan 0.000 0.482 5 T N 1.573 116.088 114.554 -0.064 0.000 2.971 5 T HA 0.560 4.910 4.350 -0.000 0.000 0.304 5 T C -1.883 172.657 174.700 -0.267 0.000 1.038 5 T CA -0.299 61.662 62.100 -0.232 0.000 1.007 5 T CB 1.061 69.680 68.868 -0.416 0.000 1.055 5 T HN 0.567 nan 8.240 nan 0.000 0.451 6 F N 3.948 123.659 119.950 -0.398 0.000 2.375 6 F HA 0.618 5.145 4.527 -0.000 0.000 0.361 6 F C -1.305 174.283 175.800 -0.354 0.000 1.117 6 F CA -0.938 56.895 58.000 -0.279 0.000 1.037 6 F CB 0.465 39.382 39.000 -0.138 0.000 1.192 6 F HN 0.510 nan 8.300 nan 0.000 0.452 7 Y N 6.834 126.799 120.300 -0.559 0.000 2.352 7 Y HA 0.738 5.288 4.550 -0.000 0.000 0.326 7 Y C 0.056 175.609 175.900 -0.578 0.000 1.166 7 Y CA -0.896 56.935 58.100 -0.448 0.000 1.182 7 Y CB 1.528 39.733 38.460 -0.425 0.000 1.216 7 Y HN 0.588 nan 8.280 nan 0.000 0.474 8 I N 2.346 122.834 120.570 -0.137 0.000 2.614 8 I HA 0.269 4.439 4.170 -0.000 0.000 0.300 8 I C -3.050 173.073 176.117 0.011 0.000 1.825 8 I CA -1.952 59.279 61.300 -0.114 0.000 0.951 8 I CB 2.099 40.086 38.000 -0.021 0.000 1.487 8 I HN 0.354 nan 8.210 nan 0.000 0.581 9 P HA 0.223 nan 4.420 nan 0.000 0.272 9 P C 0.227 177.663 177.300 0.226 0.000 1.223 9 P CA -0.208 62.941 63.100 0.081 0.000 0.784 9 P CB 0.321 32.081 31.700 0.100 0.000 0.923 10 F N 0.772 120.763 119.950 0.069 0.000 2.161 10 F HA -0.061 4.465 4.527 -0.000 0.000 0.300 10 F C 0.993 176.831 175.800 0.064 0.000 1.089 10 F CA 1.212 59.252 58.000 0.065 0.000 1.282 10 F CB -0.233 38.798 39.000 0.051 0.000 1.010 10 F HN -0.014 nan 8.300 nan 0.000 0.485 11 V N 1.046 121.120 119.914 0.266 0.000 2.577 11 V HA 0.327 4.447 4.120 -0.000 0.000 0.303 11 V C -0.690 175.474 176.094 0.117 0.000 1.042 11 V CA -1.041 61.350 62.300 0.151 0.000 0.872 11 V CB 2.120 34.017 31.823 0.123 0.000 0.998 11 V HN 0.042 nan 8.190 nan 0.000 0.423 12 N N 3.406 122.142 118.700 0.060 0.000 2.540 12 N HA 0.338 5.077 4.740 -0.000 0.000 0.275 12 N C -1.073 174.377 175.510 -0.101 0.000 1.053 12 N CA -0.611 52.427 53.050 -0.020 0.000 0.876 12 N CB 2.337 40.780 38.487 -0.074 0.000 1.284 12 N HN 0.598 nan 8.380 nan 0.000 0.518 13 E N 2.440 122.595 120.200 -0.074 0.000 2.229 13 E HA 0.414 4.764 4.350 -0.000 0.000 0.283 13 E C -0.068 176.442 176.600 -0.149 0.000 1.030 13 E CA 0.044 56.398 56.400 -0.077 0.000 0.836 13 E CB 1.825 31.512 29.700 -0.021 0.000 1.068 13 E HN 0.488 nan 8.360 nan 0.000 0.401 14 M N 0.419 119.918 119.600 -0.168 0.000 2.593 14 M HA 0.584 5.063 4.480 -0.000 0.000 0.290 14 M C -0.014 176.194 176.300 -0.154 0.000 1.244 14 M CA -0.508 54.632 55.300 -0.268 0.000 0.857 14 M CB 2.747 35.027 32.600 -0.533 0.000 1.738 14 M HN 0.649 nan 8.290 nan 0.000 0.461 15 G N 1.333 110.030 108.800 -0.172 0.000 2.707 15 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.686 15 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.686 15 G C -0.897 173.996 174.900 -0.012 0.000 1.315 15 G CA -0.737 44.344 45.100 -0.031 0.000 0.832 15 G HN 0.961 nan 8.290 nan 0.000 0.573 16 E N 0.396 120.607 120.200 0.018 0.000 2.498 16 E HA 0.404 4.754 4.350 -0.000 0.000 0.252 16 E C 1.481 178.091 176.600 0.015 0.000 1.025 16 E CA 1.360 57.771 56.400 0.018 0.000 0.938 16 E CB -0.401 29.316 29.700 0.028 0.000 0.947 16 E HN 2.410 nan 8.360 nan 0.000 0.478 17 G N 3.091 111.898 108.800 0.012 0.000 2.176 17 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.232 17 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.232 17 G C 0.887 175.793 174.900 0.011 0.000 0.986 17 G CA 0.533 45.641 45.100 0.014 0.000 0.643 17 G HN 0.782 nan 8.290 nan 0.000 0.522 18 S N -0.475 115.227 115.700 0.002 0.000 2.453 18 S HA 0.169 4.639 4.470 -0.000 0.000 0.231 18 S C 2.218 176.825 174.600 0.011 0.000 1.005 18 S CA 1.475 59.674 58.200 -0.002 0.000 0.949 18 S CB 0.021 63.203 63.200 -0.030 0.000 0.774 18 S HN 1.080 nan 8.310 nan 0.000 0.510 19 L N 3.485 124.718 121.223 0.016 0.000 1.961 19 L HA -0.116 4.224 4.340 -0.000 0.000 0.210 19 L C 2.744 179.637 176.870 0.037 0.000 1.072 19 L CA 2.466 57.323 54.840 0.029 0.000 0.749 19 L CB -1.039 41.038 42.059 0.029 0.000 0.889 19 L HN 0.441 nan 8.230 nan 0.000 0.432 20 E N -0.404 119.816 120.200 0.032 0.000 2.118 20 E HA -0.298 4.052 4.350 -0.000 0.000 0.195 20 E C 2.020 178.642 176.600 0.037 0.000 0.992 20 E CA 1.298 57.719 56.400 0.035 0.000 0.804 20 E CB -0.753 28.964 29.700 0.029 0.000 0.741 20 E HN 0.487 nan 8.360 nan 0.000 0.458 21 K N 1.521 121.939 120.400 0.030 0.000 2.032 21 K HA -0.087 4.233 4.320 -0.000 0.000 0.209 21 K C 2.162 178.785 176.600 0.039 0.000 1.048 21 K CA 1.608 57.912 56.287 0.028 0.000 0.927 21 K CB -0.465 32.047 32.500 0.020 0.000 0.712 21 K HN 0.176 nan 8.250 nan 0.000 0.441 22 A N 1.539 124.387 122.820 0.046 0.000 1.902 22 A HA -0.132 4.187 4.320 -0.000 0.000 0.217 22 A C 2.176 179.815 177.584 0.091 0.000 1.181 22 A CA 1.376 53.453 52.037 0.067 0.000 0.623 22 A CB -0.393 18.651 19.000 0.074 0.000 0.818 22 A HN 0.289 nan 8.150 nan 0.000 0.443 23 I N -0.132 120.493 120.570 0.091 0.000 2.315 23 I HA -0.177 3.993 4.170 -0.000 0.000 0.248 23 I C 2.200 178.370 176.117 0.089 0.000 1.117 23 I CA 1.456 62.823 61.300 0.111 0.000 1.404 23 I CB -1.206 36.852 38.000 0.096 0.000 1.071 23 I HN 0.363 nan 8.210 nan 0.000 0.419 24 K N 0.641 121.078 120.400 0.062 0.000 2.063 24 K HA -0.193 4.127 4.320 -0.000 0.000 0.208 24 K C 1.511 178.134 176.600 0.039 0.000 1.048 24 K CA 1.426 57.740 56.287 0.045 0.000 0.928 24 K CB -0.119 32.400 32.500 0.033 0.000 0.713 24 K HN 0.255 nan 8.250 nan 0.000 0.442 25 D N 0.858 121.282 120.400 0.041 0.000 2.351 25 D HA -0.100 4.540 4.640 -0.000 0.000 0.216 25 D C 1.454 177.766 176.300 0.020 0.000 0.968 25 D CA 0.771 54.788 54.000 0.027 0.000 0.899 25 D CB 0.035 40.854 40.800 0.032 0.000 0.907 25 D HN 0.210 nan 8.370 nan 0.000 0.514 26 L N 0.228 121.480 121.223 0.048 0.000 2.552 26 L HA -0.007 4.333 4.340 -0.000 0.000 0.227 26 L C 1.123 177.988 176.870 -0.009 0.000 1.146 26 L CA -0.057 54.805 54.840 0.037 0.000 0.858 26 L CB -0.418 41.725 42.059 0.139 0.000 0.969 26 L HN -0.087 nan 8.230 nan 0.000 0.451 27 N N 1.635 120.335 118.700 0.001 0.000 2.406 27 N HA 0.024 4.764 4.740 -0.000 0.000 0.274 27 N C 0.874 176.355 175.510 -0.047 0.000 1.249 27 N CA 1.218 54.261 53.050 -0.012 0.000 0.951 27 N CB 0.668 39.155 38.487 0.000 0.000 1.241 27 N HN 0.373 nan 8.380 nan 0.000 0.485 28 G N 1.995 110.750 108.800 -0.076 0.000 2.154 28 G HA2 -0.261 3.698 3.960 -0.000 0.000 0.186 28 G HA3 -0.261 3.698 3.960 -0.000 0.000 0.186 28 G C 0.824 175.614 174.900 -0.182 0.000 1.000 28 G CA 0.383 45.421 45.100 -0.103 0.000 0.664 28 G HN 0.695 nan 8.290 nan 0.000 0.513 29 S N -0.742 114.792 115.700 -0.277 0.000 2.458 29 S HA 0.420 4.890 4.470 -0.000 0.000 0.223 29 S C 2.284 176.484 174.600 -0.667 0.000 1.019 29 S CA 1.633 59.498 58.200 -0.559 0.000 0.937 29 S CB 0.314 63.002 63.200 -0.853 0.000 0.788 29 S HN 2.325 nan 8.310 nan 0.000 0.511 30 G N 0.329 108.885 108.800 -0.406 0.000 2.195 30 G HA2 -0.205 3.754 3.960 -0.000 0.000 0.246 30 G HA3 -0.205 3.754 3.960 -0.000 0.000 0.246 30 G C -0.116 174.693 174.900 -0.151 0.000 0.984 30 G CA -0.045 44.899 45.100 -0.260 0.000 0.633 30 G HN 0.439 nan 8.290 nan 0.000 0.525 31 F N 0.966 120.880 119.950 -0.061 0.000 2.518 31 F HA 0.526 5.053 4.527 -0.000 0.000 0.359 31 F C 1.617 177.435 175.800 0.029 0.000 1.118 31 F CA 0.310 58.296 58.000 -0.024 0.000 1.287 31 F CB 0.912 39.867 39.000 -0.075 0.000 1.132 31 F HN 0.044 nan 8.300 nan 0.000 0.587 32 K N 0.490 121.048 120.400 0.262 0.000 2.511 32 K HA 0.191 4.511 4.320 -0.000 0.000 0.206 32 K C -0.359 176.328 176.600 0.145 0.000 1.333 32 K CA -0.018 56.365 56.287 0.159 0.000 0.957 32 K CB 0.625 33.189 32.500 0.105 0.000 1.172 32 K HN 0.434 nan 8.250 nan 0.000 0.547 33 N N 1.094 119.889 118.700 0.158 0.000 2.480 33 N HA 0.330 5.070 4.740 -0.000 0.000 0.289 33 N C -1.640 173.926 175.510 0.093 0.000 1.073 33 N CA -0.201 52.911 53.050 0.104 0.000 0.885 33 N CB 2.262 40.790 38.487 0.068 0.000 1.421 33 N HN 0.039 nan 8.380 nan 0.000 0.503 34 A N 1.783 124.633 122.820 0.051 0.000 2.325 34 A HA 0.627 4.947 4.320 -0.000 0.000 0.333 34 A C -0.617 176.894 177.584 -0.123 0.000 1.155 34 A CA -0.606 51.383 52.037 -0.080 0.000 0.814 34 A CB 0.960 19.864 19.000 -0.159 0.000 1.206 34 A HN 0.558 nan 8.150 nan 0.000 0.482 35 L N 3.305 124.414 121.223 -0.189 0.000 2.276 35 L HA 0.550 4.890 4.340 -0.000 0.000 0.286 35 L C -0.863 175.914 176.870 -0.154 0.000 1.024 35 L CA -0.114 54.651 54.840 -0.125 0.000 0.826 35 L CB 0.357 42.359 42.059 -0.094 0.000 1.211 35 L HN 0.551 nan 8.230 nan 0.000 0.422 36 I N 6.149 126.661 120.570 -0.097 0.000 2.312 36 I HA 0.267 4.437 4.170 -0.000 0.000 0.291 36 I C -0.504 175.597 176.117 -0.026 0.000 1.031 36 I CA -0.603 60.644 61.300 -0.088 0.000 1.293 36 I CB 1.200 39.157 38.000 -0.070 0.000 1.403 36 I HN 0.267 nan 8.210 nan 0.000 0.484 37 V N 5.761 125.659 119.914 -0.026 0.000 2.350 37 V HA 0.458 4.578 4.120 -0.000 0.000 0.276 37 V C 0.094 176.152 176.094 -0.060 0.000 1.028 37 V CA -0.080 62.227 62.300 0.012 0.000 0.860 37 V CB 1.276 33.132 31.823 0.054 0.000 0.990 37 V HN 0.818 nan 8.190 nan 0.000 0.453 38 S N 2.882 118.509 115.700 -0.123 0.000 2.638 38 S HA 0.466 4.936 4.470 -0.000 0.000 0.274 38 S C -0.942 173.558 174.600 -0.167 0.000 1.157 38 S CA -0.768 57.355 58.200 -0.127 0.000 0.826 38 S CB 1.928 65.074 63.200 -0.090 0.000 1.139 38 S HN 0.746 nan 8.310 nan 0.000 0.474 39 D N 0.973 121.304 120.400 -0.116 0.000 2.369 39 D HA 0.355 4.994 4.640 -0.000 0.000 0.241 39 D C 1.067 177.283 176.300 -0.140 0.000 1.271 39 D CA 0.512 54.454 54.000 -0.097 0.000 0.942 39 D CB 0.923 41.728 40.800 0.008 0.000 1.129 39 D HN 0.599 nan 8.370 nan 0.000 0.476 40 A N 0.230 122.928 122.820 -0.203 0.000 2.021 40 A HA -0.047 4.273 4.320 -0.000 0.000 0.216 40 A C 1.572 178.947 177.584 -0.348 0.000 1.163 40 A CA 0.640 52.475 52.037 -0.337 0.000 0.676 40 A CB -0.280 18.422 19.000 -0.496 0.000 0.818 40 A HN 0.437 nan 8.150 nan 0.000 0.453 41 F N -1.805 118.112 119.950 -0.055 0.000 2.765 41 F HA 0.253 4.779 4.527 -0.000 0.000 0.302 41 F C 1.867 177.644 175.800 -0.037 0.000 1.111 41 F CA 0.556 58.532 58.000 -0.039 0.000 1.359 41 F CB -0.013 38.969 39.000 -0.030 0.000 1.097 41 F HN 0.151 nan 8.300 nan 0.000 0.577 42 M N -0.109 119.542 119.600 0.084 0.000 2.325 42 M HA 0.010 4.490 4.480 -0.000 0.000 0.265 42 M C 2.049 178.354 176.300 0.008 0.000 1.094 42 M CA 1.162 56.486 55.300 0.040 0.000 1.161 42 M CB -0.411 32.193 32.600 0.005 0.000 1.358 42 M HN -0.083 nan 8.290 nan 0.000 0.446 43 N N 0.091 118.775 118.700 -0.027 0.000 2.512 43 N HA -0.103 4.636 4.740 -0.000 0.000 0.183 43 N C 1.155 176.656 175.510 -0.016 0.000 1.073 43 N CA 0.793 53.824 53.050 -0.032 0.000 0.911 43 N CB 0.199 38.650 38.487 -0.059 0.000 0.964 43 N HN 0.403 nan 8.380 nan 0.000 0.447 44 K N 0.401 120.800 120.400 -0.002 0.000 1.979 44 K HA -0.064 4.255 4.320 -0.000 0.000 0.213 44 K C 2.260 178.877 176.600 0.028 0.000 1.036 44 K CA 1.587 57.884 56.287 0.017 0.000 0.954 44 K CB -0.428 32.103 32.500 0.052 0.000 0.743 44 K HN 0.156 nan 8.250 nan 0.000 0.443 45 S N -0.169 115.560 115.700 0.047 0.000 2.393 45 S HA -0.220 4.250 4.470 -0.000 0.000 0.235 45 S C 1.688 176.302 174.600 0.023 0.000 1.061 45 S CA 1.652 59.875 58.200 0.037 0.000 1.129 45 S CB -0.786 62.439 63.200 0.041 0.000 1.011 45 S HN 0.619 nan 8.310 nan 0.000 0.436 46 G N -1.114 107.698 108.800 0.019 0.000 2.870 46 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.216 46 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.216 46 G C 0.611 175.519 174.900 0.012 0.000 0.973 46 G CA 0.130 45.238 45.100 0.013 0.000 0.807 46 G HN 0.563 nan 8.290 nan 0.000 0.573 47 V N 0.711 120.634 119.914 0.014 0.000 2.407 47 V HA -0.147 3.973 4.120 -0.000 0.000 0.248 47 V C 2.676 178.774 176.094 0.007 0.000 1.055 47 V CA 2.100 64.408 62.300 0.014 0.000 1.049 47 V CB -0.567 31.267 31.823 0.018 0.000 0.662 47 V HN 0.399 nan 8.190 nan 0.000 0.455 48 V N 0.174 120.088 119.914 -0.001 0.000 2.343 48 V HA -0.290 3.829 4.120 -0.000 0.000 0.247 48 V C 2.592 178.683 176.094 -0.004 0.000 1.051 48 V CA 2.745 65.039 62.300 -0.009 0.000 1.036 48 V CB -0.303 31.508 31.823 -0.020 0.000 0.654 48 V HN 0.583 nan 8.190 nan 0.000 0.451 49 K N 0.228 120.628 120.400 0.000 0.000 2.025 49 K HA -0.219 4.100 4.320 -0.000 0.000 0.207 49 K C 2.289 178.895 176.600 0.009 0.000 1.049 49 K CA 2.297 58.586 56.287 0.004 0.000 0.933 49 K CB -0.662 31.840 32.500 0.005 0.000 0.714 49 K HN 0.660 nan 8.250 nan 0.000 0.438 50 Q N -0.038 119.769 119.800 0.011 0.000 2.045 50 Q HA -0.185 4.155 4.340 -0.000 0.000 0.206 50 Q C 1.818 177.829 176.000 0.018 0.000 0.991 50 Q CA 2.370 58.182 55.803 0.015 0.000 0.851 50 Q CB -0.115 28.633 28.738 0.017 0.000 0.911 50 Q HN 0.203 nan 8.270 nan 0.000 0.418 51 V N 0.988 120.911 119.914 0.015 0.000 2.358 51 V HA -0.255 3.865 4.120 -0.000 0.000 0.246 51 V C 2.430 178.535 176.094 0.018 0.000 1.047 51 V CA 1.742 64.053 62.300 0.017 0.000 1.035 51 V CB -1.143 30.684 31.823 0.006 0.000 0.658 51 V HN 0.557 nan 8.190 nan 0.000 0.452 52 A N -0.179 122.647 122.820 0.010 0.000 1.978 52 A HA -0.258 4.061 4.320 -0.000 0.000 0.220 52 A C 1.976 179.574 177.584 0.023 0.000 1.170 52 A CA 2.095 54.139 52.037 0.012 0.000 0.636 52 A CB -0.531 18.472 19.000 0.006 0.000 0.810 52 A HN 0.561 nan 8.150 nan 0.000 0.448 53 D N -0.108 120.305 120.400 0.022 0.000 2.123 53 D HA -0.040 4.600 4.640 -0.000 0.000 0.200 53 D C 1.958 178.278 176.300 0.033 0.000 0.976 53 D CA 0.819 54.834 54.000 0.025 0.000 0.831 53 D CB -0.319 40.493 40.800 0.021 0.000 0.974 53 D HN 0.441 nan 8.370 nan 0.000 0.469 54 L N 0.455 121.700 121.223 0.036 0.000 2.131 54 L HA -0.121 4.218 4.340 -0.000 0.000 0.210 54 L C 2.505 179.410 176.870 0.058 0.000 1.092 54 L CA 0.554 55.420 54.840 0.044 0.000 0.759 54 L CB -0.265 41.821 42.059 0.045 0.000 0.903 54 L HN 0.032 nan 8.230 nan 0.000 0.435 55 L N -0.523 120.738 121.223 0.064 0.000 2.093 55 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 55 L C 2.637 179.554 176.870 0.078 0.000 1.085 55 L CA 1.285 56.178 54.840 0.089 0.000 0.755 55 L CB -0.409 41.702 42.059 0.087 0.000 0.904 55 L HN 0.217 nan 8.230 nan 0.000 0.435 56 K N 0.103 120.537 120.400 0.056 0.000 2.057 56 K HA -0.147 4.173 4.320 -0.000 0.000 0.207 56 K C 2.112 178.739 176.600 0.045 0.000 1.049 56 K CA 1.339 57.655 56.287 0.048 0.000 0.931 56 K CB -0.237 32.285 32.500 0.036 0.000 0.714 56 K HN 0.270 nan 8.250 nan 0.000 0.440 57 A N 0.965 123.810 122.820 0.043 0.000 2.186 57 A HA -0.154 4.165 4.320 -0.000 0.000 0.219 57 A C 1.535 179.144 177.584 0.041 0.000 1.159 57 A CA 1.303 53.363 52.037 0.037 0.000 0.680 57 A CB -0.047 18.974 19.000 0.034 0.000 0.787 57 A HN 0.236 nan 8.150 nan 0.000 0.467 58 Q N -1.680 118.152 119.800 0.054 0.000 2.179 58 Q HA 0.245 4.585 4.340 -0.000 0.000 0.213 58 Q C 0.853 176.889 176.000 0.060 0.000 0.833 58 Q CA 0.572 56.408 55.803 0.057 0.000 0.990 58 Q CB 0.441 29.224 28.738 0.075 0.000 1.132 58 Q HN 0.936 nan 8.270 nan 0.000 0.493 59 G N 1.765 110.599 108.800 0.057 0.000 2.160 59 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.244 59 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.244 59 G C 0.039 174.986 174.900 0.078 0.000 1.022 59 G CA -0.020 45.114 45.100 0.056 0.000 0.741 59 G HN 0.335 nan 8.290 nan 0.000 0.508 60 I N 1.383 122.011 120.570 0.096 0.000 2.420 60 I HA 0.258 4.428 4.170 -0.000 0.000 0.282 60 I C 0.303 176.477 176.117 0.095 0.000 1.019 60 I CA -1.022 60.354 61.300 0.127 0.000 1.130 60 I CB 1.186 39.302 38.000 0.195 0.000 1.262 60 I HN 0.367 nan 8.210 nan 0.000 0.454 61 N N 4.966 123.713 118.700 0.077 0.000 2.413 61 N HA 0.668 5.407 4.740 -0.000 0.000 0.266 61 N C -0.522 175.016 175.510 0.047 0.000 1.238 61 N CA -0.379 52.703 53.050 0.053 0.000 0.972 61 N CB 1.319 39.831 38.487 0.041 0.000 1.210 61 N HN 0.544 nan 8.380 nan 0.000 0.547 62 S N -2.636 113.080 115.700 0.026 0.000 2.588 62 S HA 0.816 5.285 4.470 -0.000 0.000 0.269 62 S C -1.439 173.162 174.600 0.002 0.000 1.157 62 S CA -0.906 57.298 58.200 0.007 0.000 0.824 62 S CB 0.817 64.010 63.200 -0.012 0.000 1.126 62 S HN 1.029 nan 8.310 nan 0.000 0.464 63 A N 0.556 123.372 122.820 -0.007 0.000 2.356 63 A HA 0.887 5.207 4.320 -0.000 0.000 0.323 63 A C -0.944 176.641 177.584 0.002 0.000 1.119 63 A CA -0.887 51.151 52.037 0.001 0.000 0.790 63 A CB 1.505 20.506 19.000 0.000 0.000 1.273 63 A HN 1.154 nan 8.150 nan 0.000 0.452 64 V N 1.172 121.097 119.914 0.019 0.000 2.604 64 V HA 0.402 4.521 4.120 -0.000 0.000 0.305 64 V C -1.379 174.774 176.094 0.097 0.000 1.043 64 V CA -0.371 61.947 62.300 0.030 0.000 0.888 64 V CB 1.624 33.448 31.823 0.001 0.000 0.995 64 V HN 0.790 nan 8.190 nan 0.000 0.429 65 Y N 5.445 125.713 120.300 -0.052 0.000 2.686 65 Y HA 0.551 5.101 4.550 -0.000 0.000 0.331 65 Y C -0.262 175.605 175.900 -0.054 0.000 0.996 65 Y CA -1.705 56.365 58.100 -0.050 0.000 1.293 65 Y CB 0.457 38.887 38.460 -0.051 0.000 1.092 65 Y HN 0.873 nan 8.280 nan 0.000 0.524 66 D N 1.345 121.558 120.400 -0.311 0.000 2.595 66 D HA 0.565 5.205 4.640 -0.000 0.000 0.268 66 D C 1.220 177.257 176.300 -0.438 0.000 1.181 66 D CA -0.322 53.477 54.000 -0.335 0.000 1.085 66 D CB 0.509 41.205 40.800 -0.173 0.000 1.186 66 D HN 0.706 nan 8.370 nan 0.000 0.621 67 G N -1.668 106.948 108.800 -0.307 0.000 2.189 67 G HA2 -0.260 3.699 3.960 -0.000 0.000 0.267 67 G HA3 -0.260 3.699 3.960 -0.000 0.000 0.267 67 G C 0.335 175.055 174.900 -0.299 0.000 0.975 67 G CA 0.407 45.334 45.100 -0.290 0.000 0.644 67 G HN 0.657 nan 8.290 nan 0.000 0.537 68 V N 1.617 121.313 119.914 -0.363 0.000 2.625 68 V HA 0.180 4.300 4.120 -0.000 0.000 0.305 68 V C 1.150 177.149 176.094 -0.160 0.000 1.055 68 V CA 1.328 63.465 62.300 -0.272 0.000 1.209 68 V CB 0.488 32.167 31.823 -0.239 0.000 0.877 68 V HN 0.461 nan 8.190 nan 0.000 0.489 69 M N 7.543 127.077 119.600 -0.109 0.000 2.573 69 M HA 0.472 4.952 4.480 -0.000 0.000 0.309 69 M C -2.233 174.051 176.300 -0.027 0.000 1.202 69 M CA -1.876 53.385 55.300 -0.066 0.000 0.975 69 M CB 1.315 33.878 32.600 -0.062 0.000 1.600 69 M HN 0.363 nan 8.290 nan 0.000 0.479 70 P HA -0.068 nan 4.420 nan 0.000 0.267 70 P C -0.998 176.305 177.300 0.005 0.000 1.200 70 P CA 0.185 63.298 63.100 0.023 0.000 0.772 70 P CB 0.182 31.915 31.700 0.055 0.000 0.855 71 N N -1.347 117.353 118.700 0.000 0.000 2.610 71 N HA -0.110 4.630 4.740 -0.000 0.000 0.271 71 N C -2.338 173.154 175.510 -0.030 0.000 1.146 71 N CA 0.209 53.247 53.050 -0.020 0.000 0.711 71 N CB -1.912 36.565 38.487 -0.017 0.000 0.883 71 N HN 0.393 nan 8.380 nan 0.000 0.548 72 P HA -0.003 nan 4.420 nan 0.000 0.262 72 P C 0.539 177.829 177.300 -0.017 0.000 1.182 72 P CA 0.448 63.541 63.100 -0.011 0.000 0.761 72 P CB 0.562 32.263 31.700 0.002 0.000 0.795 73 T N -1.274 113.274 114.554 -0.010 0.000 2.948 73 T HA 0.262 4.612 4.350 -0.000 0.000 0.285 73 T C 1.150 175.848 174.700 -0.003 0.000 1.019 73 T CA -0.745 61.342 62.100 -0.021 0.000 1.013 73 T CB 0.557 69.404 68.868 -0.035 0.000 1.117 73 T HN -0.023 nan 8.240 nan 0.000 0.533 74 V N 1.534 121.441 119.914 -0.011 0.000 2.490 74 V HA -0.168 3.952 4.120 -0.000 0.000 0.250 74 V C 3.114 179.205 176.094 -0.005 0.000 1.061 74 V CA 2.492 64.790 62.300 -0.003 0.000 1.064 74 V CB -1.529 30.291 31.823 -0.005 0.000 0.670 74 V HN 1.150 nan 8.190 nan 0.000 0.461 75 T N -1.254 113.296 114.554 -0.006 0.000 2.867 75 T HA -0.086 4.264 4.350 -0.000 0.000 0.268 75 T C 1.947 176.652 174.700 0.009 0.000 1.057 75 T CA 1.284 63.381 62.100 -0.006 0.000 1.136 75 T CB -0.398 68.467 68.868 -0.005 0.000 0.874 75 T HN 0.461 nan 8.240 nan 0.000 0.466 76 A N 1.295 124.141 122.820 0.044 0.000 1.902 76 A HA 0.072 4.392 4.320 -0.000 0.000 0.217 76 A C 2.628 180.252 177.584 0.066 0.000 1.181 76 A CA 1.523 53.641 52.037 0.134 0.000 0.623 76 A CB -1.133 17.951 19.000 0.140 0.000 0.818 76 A HN 0.393 nan 8.150 nan 0.000 0.443 77 V N 0.200 120.127 119.914 0.021 0.000 2.261 77 V HA -0.276 3.844 4.120 -0.000 0.000 0.246 77 V C 2.592 178.625 176.094 -0.101 0.000 1.047 77 V CA 2.053 64.338 62.300 -0.025 0.000 1.015 77 V CB -0.828 30.993 31.823 -0.003 0.000 0.642 77 V HN 0.578 nan 8.190 nan 0.000 0.446 78 L N -0.372 120.805 121.223 -0.077 0.000 2.042 78 L HA -0.241 4.099 4.340 -0.000 0.000 0.210 78 L C 2.591 179.361 176.870 -0.166 0.000 1.076 78 L CA 1.807 56.591 54.840 -0.093 0.000 0.749 78 L CB -0.688 41.337 42.059 -0.056 0.000 0.893 78 L HN 0.406 nan 8.230 nan 0.000 0.432 79 E N -0.167 119.906 120.200 -0.212 0.000 2.118 79 E HA -0.187 4.163 4.350 -0.000 0.000 0.195 79 E C 2.196 178.401 176.600 -0.658 0.000 0.992 79 E CA 1.056 57.253 56.400 -0.338 0.000 0.804 79 E CB -0.254 29.300 29.700 -0.243 0.000 0.741 79 E HN 0.593 nan 8.360 nan 0.000 0.458 80 G N 1.010 109.309 108.800 -0.834 0.000 2.403 80 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.216 80 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.216 80 G C 1.507 176.201 174.900 -0.343 0.000 1.154 80 G CA 0.030 44.656 45.100 -0.790 0.000 0.784 80 G HN 0.064 nan 8.290 nan 0.000 0.538 81 L N 1.487 122.568 121.223 -0.236 0.000 2.046 81 L HA -0.092 4.248 4.340 -0.000 0.000 0.208 81 L C 3.045 179.844 176.870 -0.118 0.000 1.077 81 L CA 1.997 56.755 54.840 -0.137 0.000 0.747 81 L CB -0.760 41.242 42.059 -0.095 0.000 0.896 81 L HN 0.426 nan 8.230 nan 0.000 0.432 82 K N -0.176 120.144 120.400 -0.133 0.000 2.057 82 K HA -0.157 4.163 4.320 -0.000 0.000 0.206 82 K C 1.897 178.444 176.600 -0.088 0.000 1.050 82 K CA 1.102 57.331 56.287 -0.095 0.000 0.935 82 K CB -0.532 31.915 32.500 -0.088 0.000 0.715 82 K HN 0.176 nan 8.250 nan 0.000 0.439 83 I N 2.201 122.698 120.570 -0.120 0.000 2.361 83 I HA -0.179 3.991 4.170 -0.000 0.000 0.251 83 I C 2.530 178.609 176.117 -0.063 0.000 1.133 83 I CA 0.805 62.055 61.300 -0.083 0.000 1.413 83 I CB -1.032 36.914 38.000 -0.089 0.000 1.073 83 I HN 0.188 nan 8.210 nan 0.000 0.424 84 L N 0.590 121.766 121.223 -0.078 0.000 2.109 84 L HA -0.201 4.139 4.340 -0.000 0.000 0.207 84 L C 2.644 179.492 176.870 -0.038 0.000 1.086 84 L CA 1.495 56.302 54.840 -0.056 0.000 0.760 84 L CB -0.229 41.791 42.059 -0.065 0.000 0.910 84 L HN 0.121 nan 8.230 nan 0.000 0.437 85 K N -0.413 119.962 120.400 -0.041 0.000 2.031 85 K HA -0.169 4.150 4.320 -0.000 0.000 0.205 85 K C 1.561 178.150 176.600 -0.020 0.000 1.049 85 K CA 1.638 57.909 56.287 -0.027 0.000 0.939 85 K CB -0.019 32.463 32.500 -0.030 0.000 0.717 85 K HN 0.340 nan 8.250 nan 0.000 0.438 86 D N 0.595 120.980 120.400 -0.024 0.000 2.310 86 D HA -0.103 4.537 4.640 -0.000 0.000 0.212 86 D C 0.877 177.171 176.300 -0.009 0.000 0.965 86 D CA 0.787 54.777 54.000 -0.016 0.000 0.879 86 D CB 0.010 40.798 40.800 -0.020 0.000 0.921 86 D HN 0.270 nan 8.370 nan 0.000 0.510 87 N N 0.480 119.174 118.700 -0.009 0.000 2.205 87 N HA -0.040 4.700 4.740 -0.000 0.000 0.201 87 N C 0.030 175.544 175.510 0.007 0.000 1.128 87 N CA -0.065 52.984 53.050 -0.001 0.000 0.867 87 N CB 0.469 38.954 38.487 -0.003 0.000 0.996 87 N HN 0.224 nan 8.380 nan 0.000 0.503 88 N N 1.270 119.973 118.700 0.006 0.000 2.740 88 N HA -0.162 4.577 4.740 -0.000 0.000 0.248 88 N C -1.212 174.313 175.510 0.025 0.000 1.062 88 N CA -0.003 53.056 53.050 0.015 0.000 0.704 88 N CB -0.865 37.635 38.487 0.022 0.000 0.968 88 N HN -0.024 nan 8.380 nan 0.000 0.547 89 S N 1.100 116.807 115.700 0.012 0.000 2.515 89 S HA 0.011 4.481 4.470 -0.000 0.000 0.285 89 S C 0.969 175.587 174.600 0.030 0.000 1.265 89 S CA 0.197 58.405 58.200 0.014 0.000 1.079 89 S CB 0.935 64.124 63.200 -0.018 0.000 0.877 89 S HN 0.480 nan 8.310 nan 0.000 0.493 90 D N 1.463 121.903 120.400 0.066 0.000 2.431 90 D HA 0.138 4.777 4.640 -0.000 0.000 0.213 90 D C -0.097 176.239 176.300 0.061 0.000 1.130 90 D CA -0.188 53.869 54.000 0.095 0.000 0.834 90 D CB -0.021 40.880 40.800 0.168 0.000 0.985 90 D HN 0.492 nan 8.370 nan 0.000 0.504 91 F N 0.670 120.472 119.950 -0.247 0.000 2.588 91 F HA 0.477 5.004 4.527 -0.000 0.000 0.314 91 F C -1.883 173.756 175.800 -0.269 0.000 1.134 91 F CA -1.051 56.660 58.000 -0.482 0.000 0.961 91 F CB 1.847 40.333 39.000 -0.857 0.000 1.239 91 F HN -0.329 nan 8.300 nan 0.000 0.448 92 V N 6.879 126.615 119.914 -0.296 0.000 2.555 92 V HA 0.522 4.642 4.120 -0.000 0.000 0.302 92 V C -0.278 175.471 176.094 -0.575 0.000 1.038 92 V CA -0.618 61.452 62.300 -0.384 0.000 0.887 92 V CB 1.915 33.651 31.823 -0.144 0.000 0.991 92 V HN 0.573 nan 8.190 nan 0.000 0.434 93 I N 3.704 123.982 120.570 -0.487 0.000 2.466 93 I HA 0.434 4.604 4.170 -0.000 0.000 0.289 93 I C 0.056 176.091 176.117 -0.136 0.000 1.026 93 I CA -0.293 60.793 61.300 -0.356 0.000 1.078 93 I CB 2.393 40.134 38.000 -0.432 0.000 1.249 93 I HN 0.715 nan 8.210 nan 0.000 0.429 94 S N 6.838 122.526 115.700 -0.020 0.000 2.541 94 S HA 0.774 5.244 4.470 -0.000 0.000 0.283 94 S C -0.829 173.816 174.600 0.076 0.000 1.196 94 S CA -0.670 57.567 58.200 0.061 0.000 1.062 94 S CB 2.073 65.418 63.200 0.241 0.000 1.009 94 S HN 0.479 nan 8.310 nan 0.000 0.502 95 L N 2.457 123.678 121.223 -0.003 0.000 2.491 95 L HA 0.812 5.152 4.340 -0.000 0.000 0.267 95 L C 0.072 176.903 176.870 -0.064 0.000 0.971 95 L CA 1.103 55.944 54.840 0.002 0.000 0.857 95 L CB 0.932 42.985 42.059 -0.011 0.000 1.226 95 L HN 1.265 nan 8.230 nan 0.000 0.408 96 G N 2.652 111.413 108.800 -0.064 0.000 2.240 96 G HA2 0.328 4.288 3.960 -0.000 0.000 0.199 96 G HA3 0.328 4.288 3.960 -0.000 0.000 0.199 96 G C -0.268 174.539 174.900 -0.154 0.000 1.342 96 G CA -0.081 44.963 45.100 -0.093 0.000 1.145 96 G HN 1.007 nan 8.290 nan 0.000 0.477 97 G N -0.946 107.760 108.800 -0.156 0.000 2.641 97 G HA2 0.582 4.542 3.960 -0.000 0.000 0.239 97 G HA3 0.582 4.542 3.960 -0.000 0.000 0.239 97 G C 1.498 176.277 174.900 -0.202 0.000 1.402 97 G CA 0.842 45.895 45.100 -0.078 0.000 1.046 97 G HN 1.775 nan 8.290 nan 0.000 0.565 98 G N -0.157 108.670 108.800 0.045 0.000 2.476 98 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.218 98 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.218 98 G C 2.069 176.973 174.900 0.005 0.000 1.164 98 G CA 1.812 46.979 45.100 0.112 0.000 0.768 98 G HN 0.529 nan 8.290 nan 0.000 0.560 99 S N 1.913 117.594 115.700 -0.031 0.000 2.359 99 S HA -0.116 4.354 4.470 -0.000 0.000 0.223 99 S C 0.256 174.817 174.600 -0.065 0.000 1.039 99 S CA 1.853 60.031 58.200 -0.036 0.000 1.042 99 S CB -1.075 62.106 63.200 -0.031 0.000 0.915 99 S HN 0.335 nan 8.310 nan 0.000 0.439 100 P HA -0.089 nan 4.420 nan 0.000 0.215 100 P C 1.164 178.415 177.300 -0.081 0.000 1.153 100 P CA 1.128 64.137 63.100 -0.152 0.000 0.853 100 P CB -0.128 31.429 31.700 -0.238 0.000 0.788 101 H N -0.581 118.504 119.070 0.025 0.000 2.321 101 H HA -0.092 4.464 4.556 -0.000 0.000 0.300 101 H C 1.634 176.976 175.328 0.023 0.000 1.087 101 H CA 1.247 57.310 56.048 0.025 0.000 1.319 101 H CB -1.134 28.654 29.762 0.043 0.000 1.379 101 H HN 0.182 nan 8.280 nan 0.000 0.501 102 D N 0.238 120.720 120.400 0.136 0.000 2.097 102 D HA -0.144 4.496 4.640 -0.000 0.000 0.195 102 D C 2.411 178.744 176.300 0.055 0.000 0.989 102 D CA 0.928 54.977 54.000 0.082 0.000 0.827 102 D CB -0.605 40.225 40.800 0.050 0.000 0.966 102 D HN 0.261 nan 8.370 nan 0.000 0.456 103 C N 1.124 120.452 119.300 0.046 0.000 2.429 103 C HA -0.055 4.405 4.460 -0.000 0.000 0.277 103 C C 2.930 177.952 174.990 0.053 0.000 1.262 103 C CA 1.411 60.461 59.018 0.054 0.000 1.733 103 C CB -1.038 26.748 27.740 0.076 0.000 2.010 103 C HN 0.348 nan 8.230 nan 0.000 0.483 104 A N 0.058 122.910 122.820 0.053 0.000 1.898 104 A HA -0.157 4.163 4.320 -0.000 0.000 0.216 104 A C 2.195 179.788 177.584 0.014 0.000 1.181 104 A CA 1.781 53.838 52.037 0.034 0.000 0.620 104 A CB -0.568 18.454 19.000 0.038 0.000 0.819 104 A HN 0.755 nan 8.150 nan 0.000 0.442 105 K N -0.231 120.185 120.400 0.026 0.000 2.032 105 K HA -0.114 4.205 4.320 -0.000 0.000 0.209 105 K C 2.356 178.943 176.600 -0.022 0.000 1.048 105 K CA 1.250 57.538 56.287 0.002 0.000 0.927 105 K CB -0.375 32.133 32.500 0.013 0.000 0.712 105 K HN 0.440 nan 8.250 nan 0.000 0.441 106 A N 1.561 124.377 122.820 -0.007 0.000 1.865 106 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 106 A C 2.165 179.727 177.584 -0.035 0.000 1.191 106 A CA 1.528 53.555 52.037 -0.016 0.000 0.623 106 A CB -0.735 18.272 19.000 0.011 0.000 0.826 106 A HN 0.207 nan 8.150 nan 0.000 0.444 107 I N -0.194 120.361 120.570 -0.025 0.000 2.208 107 I HA -0.321 3.849 4.170 -0.000 0.000 0.245 107 I C 2.911 178.996 176.117 -0.053 0.000 1.097 107 I CA 1.273 62.549 61.300 -0.041 0.000 1.363 107 I CB -0.336 37.641 38.000 -0.039 0.000 1.051 107 I HN 0.365 nan 8.210 nan 0.000 0.413 108 A N 0.218 123.007 122.820 -0.052 0.000 1.968 108 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 108 A C 2.202 179.733 177.584 -0.089 0.000 1.169 108 A CA 1.209 53.211 52.037 -0.058 0.000 0.638 108 A CB -0.532 18.442 19.000 -0.043 0.000 0.812 108 A HN 0.365 nan 8.150 nan 0.000 0.446 109 L N -0.336 120.813 121.223 -0.123 0.000 2.049 109 L HA -0.026 4.314 4.340 -0.000 0.000 0.203 109 L C 2.345 179.066 176.870 -0.249 0.000 1.074 109 L CA 1.663 56.371 54.840 -0.219 0.000 0.749 109 L CB -0.420 41.463 42.059 -0.294 0.000 0.907 109 L HN 0.129 nan 8.230 nan 0.000 0.439 110 V N 0.213 120.022 119.914 -0.175 0.000 2.594 110 V HA -0.253 3.867 4.120 -0.000 0.000 0.253 110 V C 2.738 178.807 176.094 -0.042 0.000 1.069 110 V CA 1.380 63.635 62.300 -0.075 0.000 1.082 110 V CB -1.351 30.474 31.823 0.003 0.000 0.680 110 V HN 0.575 nan 8.190 nan 0.000 0.469 111 A N 0.719 123.505 122.820 -0.057 0.000 1.972 111 A HA -0.186 4.134 4.320 -0.000 0.000 0.219 111 A C 2.373 179.936 177.584 -0.036 0.000 1.169 111 A CA 2.323 54.336 52.037 -0.039 0.000 0.635 111 A CB -0.591 18.384 19.000 -0.041 0.000 0.810 111 A HN 0.636 nan 8.150 nan 0.000 0.446 112 T N -4.730 109.789 114.554 -0.058 0.000 3.001 112 T HA 0.138 4.488 4.350 -0.000 0.000 0.251 112 T C 0.991 175.664 174.700 -0.045 0.000 1.040 112 T CA 0.481 62.548 62.100 -0.054 0.000 0.985 112 T CB -0.045 68.776 68.868 -0.079 0.000 1.011 112 T HN 0.358 nan 8.240 nan 0.000 0.509 113 N N 1.100 119.772 118.700 -0.046 0.000 2.184 113 N HA 0.286 5.025 4.740 -0.000 0.000 0.206 113 N C 1.229 176.825 175.510 0.142 0.000 1.151 113 N CA 0.596 53.666 53.050 0.032 0.000 0.878 113 N CB 1.139 39.592 38.487 -0.057 0.000 1.014 113 N HN 0.622 nan 8.380 nan 0.000 0.512 114 G N 0.906 109.758 108.800 0.087 0.000 2.668 114 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.266 114 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.266 114 G C 0.439 175.442 174.900 0.172 0.000 1.328 114 G CA 0.204 45.362 45.100 0.097 0.000 0.911 114 G HN 0.734 nan 8.290 nan 0.000 0.567 115 G N -1.540 107.320 108.800 0.100 0.000 2.642 115 G HA2 0.164 4.124 3.960 -0.000 0.000 0.231 115 G HA3 0.164 4.124 3.960 -0.000 0.000 0.231 115 G C -0.145 174.807 174.900 0.088 0.000 1.338 115 G CA 0.956 46.098 45.100 0.071 0.000 0.883 115 G HN 1.469 nan 8.290 nan 0.000 0.570 116 E N -1.368 118.859 120.200 0.046 0.000 2.249 116 E HA 0.569 4.919 4.350 -0.000 0.000 0.263 116 E C 1.483 178.152 176.600 0.116 0.000 0.950 116 E CA -0.560 55.873 56.400 0.056 0.000 0.827 116 E CB 2.009 31.712 29.700 0.004 0.000 1.220 116 E HN 0.383 nan 8.360 nan 0.000 0.411 117 V N 1.646 121.633 119.914 0.122 0.000 2.255 117 V HA -0.315 3.805 4.120 -0.000 0.000 0.247 117 V C 1.744 177.917 176.094 0.131 0.000 1.051 117 V CA 1.932 64.337 62.300 0.175 0.000 1.018 117 V CB -0.559 31.319 31.823 0.092 0.000 0.641 117 V HN 0.600 nan 8.190 nan 0.000 0.445 118 K N 0.532 120.954 120.400 0.036 0.000 2.107 118 K HA -0.247 4.073 4.320 -0.000 0.000 0.211 118 K C 1.650 178.203 176.600 -0.078 0.000 1.049 118 K CA 2.007 58.290 56.287 -0.007 0.000 0.927 118 K CB -0.960 31.528 32.500 -0.020 0.000 0.714 118 K HN 0.508 nan 8.250 nan 0.000 0.452 119 D N -0.856 119.424 120.400 -0.199 0.000 2.203 119 D HA -0.183 4.457 4.640 -0.000 0.000 0.199 119 D C 0.999 176.959 176.300 -0.566 0.000 0.997 119 D CA 1.255 54.987 54.000 -0.447 0.000 0.863 119 D CB -0.173 40.201 40.800 -0.711 0.000 0.928 119 D HN 0.409 nan 8.370 nan 0.000 0.458 120 Y N 0.252 120.558 120.300 0.010 0.000 2.468 120 Y HA 0.222 4.771 4.550 -0.000 0.000 0.268 120 Y C 0.813 176.720 175.900 0.011 0.000 1.177 120 Y CA -0.438 57.670 58.100 0.012 0.000 1.265 120 Y CB -0.332 38.137 38.460 0.016 0.000 1.103 120 Y HN -0.122 nan 8.280 nan 0.000 0.522 121 E N 0.857 121.102 120.200 0.075 0.000 2.415 121 E HA 0.363 4.712 4.350 -0.000 0.000 0.262 121 E C 0.778 177.408 176.600 0.051 0.000 1.038 121 E CA 0.915 57.352 56.400 0.061 0.000 0.921 121 E CB 0.348 30.067 29.700 0.031 0.000 0.950 121 E HN 0.472 nan 8.360 nan 0.000 0.438 122 G N 2.534 111.366 108.800 0.053 0.000 2.447 122 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.220 122 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.220 122 G C -0.764 174.166 174.900 0.051 0.000 1.261 122 G CA -0.393 44.735 45.100 0.046 0.000 1.000 122 G HN 0.587 nan 8.290 nan 0.000 0.515 123 I N 1.384 121.978 120.570 0.039 0.000 2.359 123 I HA 0.306 4.476 4.170 -0.000 0.000 0.294 123 I C 0.135 176.259 176.117 0.011 0.000 0.987 123 I CA -0.325 60.989 61.300 0.023 0.000 1.225 123 I CB 1.472 39.486 38.000 0.024 0.000 1.366 123 I HN 0.601 nan 8.210 nan 0.000 0.466 124 D N 4.956 125.340 120.400 -0.026 0.000 2.706 124 D HA -0.172 4.468 4.640 -0.000 0.000 0.230 124 D C 0.928 177.247 176.300 0.031 0.000 1.184 124 D CA 0.633 54.604 54.000 -0.048 0.000 0.628 124 D CB -0.307 40.444 40.800 -0.081 0.000 1.019 124 D HN 0.531 nan 8.370 nan 0.000 0.415 125 K N -0.307 120.153 120.400 0.100 0.000 2.486 125 K HA -0.019 4.301 4.320 -0.000 0.000 0.194 125 K C 1.005 177.778 176.600 0.289 0.000 1.033 125 K CA 0.141 56.522 56.287 0.156 0.000 1.004 125 K CB 0.309 32.893 32.500 0.140 0.000 0.798 125 K HN 0.162 nan 8.250 nan 0.000 0.495 126 S N 0.784 116.663 115.700 0.298 0.000 2.537 126 S HA 0.164 4.634 4.470 -0.000 0.000 0.275 126 S C 0.888 175.663 174.600 0.293 0.000 1.272 126 S CA -0.408 57.983 58.200 0.319 0.000 1.050 126 S CB 1.084 64.397 63.200 0.188 0.000 0.961 126 S HN 0.082 nan 8.310 nan 0.000 0.496 127 K N 2.497 123.030 120.400 0.222 0.000 2.262 127 K HA 0.131 4.451 4.320 -0.000 0.000 0.200 127 K C 0.067 176.721 176.600 0.090 0.000 1.049 127 K CA 0.719 57.102 56.287 0.160 0.000 0.979 127 K CB 0.167 32.731 32.500 0.108 0.000 0.773 127 K HN 0.548 nan 8.250 nan 0.000 0.474 128 K N 0.439 120.795 120.400 -0.074 0.000 2.444 128 K HA 0.376 4.695 4.320 -0.000 0.000 0.252 128 K C -2.953 173.185 176.600 -0.769 0.000 0.993 128 K CA -2.407 53.693 56.287 -0.311 0.000 0.847 128 K CB 1.507 33.914 32.500 -0.155 0.000 1.340 128 K HN -0.316 nan 8.250 nan 0.000 0.446 129 P HA 0.008 nan 4.420 nan 0.000 0.272 129 P C -0.882 176.235 177.300 -0.305 0.000 1.223 129 P CA -0.061 62.672 63.100 -0.612 0.000 0.784 129 P CB 0.623 32.149 31.700 -0.290 0.000 0.923 130 A N 2.615 125.321 122.820 -0.191 0.000 2.327 130 A HA 0.272 4.592 4.320 -0.000 0.000 0.255 130 A C -0.039 177.503 177.584 -0.070 0.000 1.099 130 A CA -0.241 51.724 52.037 -0.120 0.000 0.801 130 A CB -0.357 18.594 19.000 -0.083 0.000 1.062 130 A HN 0.560 nan 8.150 nan 0.000 0.496 131 L N 1.799 122.994 121.223 -0.046 0.000 2.483 131 L HA 0.233 4.573 4.340 -0.000 0.000 0.276 131 L C -1.677 175.207 176.870 0.023 0.000 1.213 131 L CA -0.938 53.899 54.840 -0.006 0.000 0.843 131 L CB -0.094 41.961 42.059 -0.007 0.000 1.107 131 L HN 0.504 nan 8.230 nan 0.000 0.487 132 P HA -0.024 nan 4.420 nan 0.000 0.261 132 P C -1.162 176.235 177.300 0.162 0.000 1.173 132 P CA 0.088 63.246 63.100 0.097 0.000 0.760 132 P CB 0.516 32.270 31.700 0.090 0.000 0.783 133 L N 4.338 125.658 121.223 0.160 0.000 2.438 133 L HA 0.608 4.948 4.340 -0.000 0.000 0.270 133 L C -0.888 176.093 176.870 0.185 0.000 0.972 133 L CA -0.923 54.004 54.840 0.145 0.000 0.831 133 L CB 1.954 44.038 42.059 0.042 0.000 1.273 133 L HN 0.350 nan 8.230 nan 0.000 0.405 134 M N 3.997 123.712 119.600 0.192 0.000 2.227 134 M HA 0.604 5.084 4.480 -0.000 0.000 0.335 134 M C -1.288 175.047 176.300 0.058 0.000 1.053 134 M CA -0.096 55.307 55.300 0.172 0.000 0.973 134 M CB 1.656 34.444 32.600 0.314 0.000 1.623 134 M HN 0.708 nan 8.290 nan 0.000 0.434 135 S N 6.267 121.996 115.700 0.048 0.000 2.530 135 S HA 0.552 5.022 4.470 -0.000 0.000 0.322 135 S C -0.530 174.098 174.600 0.048 0.000 1.085 135 S CA -0.634 57.585 58.200 0.031 0.000 1.096 135 S CB 0.644 63.771 63.200 -0.122 0.000 0.988 135 S HN 0.684 nan 8.310 nan 0.000 0.466 136 I N 3.657 124.311 120.570 0.140 0.000 2.297 136 I HA 0.256 4.426 4.170 -0.000 0.000 0.291 136 I C 0.130 176.396 176.117 0.250 0.000 1.033 136 I CA -0.592 60.789 61.300 0.136 0.000 1.253 136 I CB 0.654 38.709 38.000 0.090 0.000 1.396 136 I HN 0.424 nan 8.210 nan 0.000 0.476 137 N N 3.989 122.805 118.700 0.194 0.000 2.472 137 N HA 0.192 4.932 4.740 -0.000 0.000 0.277 137 N C 0.701 176.310 175.510 0.166 0.000 1.081 137 N CA -0.137 53.074 53.050 0.268 0.000 0.973 137 N CB 1.049 39.651 38.487 0.192 0.000 1.105 137 N HN 0.664 nan 8.380 nan 0.000 0.470 138 T N -1.655 112.991 114.554 0.154 0.000 3.043 138 T HA 0.177 4.527 4.350 -0.000 0.000 0.272 138 T C 0.319 175.068 174.700 0.082 0.000 0.990 138 T CA -0.035 62.119 62.100 0.090 0.000 0.897 138 T CB -0.528 68.376 68.868 0.060 0.000 1.111 138 T HN 0.496 nan 8.240 nan 0.000 0.529 139 T N -0.579 114.042 114.554 0.111 0.000 2.908 139 T HA 0.774 5.124 4.350 -0.000 0.000 0.290 139 T C -0.362 174.412 174.700 0.122 0.000 1.034 139 T CA -0.692 61.467 62.100 0.098 0.000 1.010 139 T CB 1.904 70.830 68.868 0.097 0.000 1.068 139 T HN 0.261 nan 8.240 nan 0.000 0.481 140 A N 0.684 123.567 122.820 0.106 0.000 3.095 140 A HA 0.751 5.071 4.320 -0.000 0.000 0.301 140 A C 1.010 178.676 177.584 0.137 0.000 1.432 140 A CA 0.002 52.112 52.037 0.122 0.000 1.140 140 A CB -0.944 18.115 19.000 0.098 0.000 1.174 140 A HN 1.410 nan 8.150 nan 0.000 0.546 141 G N -0.286 108.622 108.800 0.180 0.000 3.855 141 G HA2 0.019 3.979 3.960 -0.000 0.000 0.212 141 G HA3 0.019 3.979 3.960 -0.000 0.000 0.212 141 G C 1.347 176.446 174.900 0.331 0.000 1.544 141 G CA 1.010 46.230 45.100 0.199 0.000 0.913 141 G HN 0.782 nan 8.290 nan 0.000 0.691 142 T N -0.939 113.829 114.554 0.357 0.000 2.857 142 T HA 0.339 4.689 4.350 -0.000 0.000 0.266 142 T C 1.985 176.954 174.700 0.449 0.000 1.048 142 T CA 2.165 64.550 62.100 0.475 0.000 1.139 142 T CB -0.189 68.903 68.868 0.373 0.000 0.874 142 T HN 1.895 nan 8.240 nan 0.000 0.455 143 A N 0.312 123.325 122.820 0.321 0.000 2.899 143 A HA -0.209 4.111 4.320 -0.000 0.000 0.257 143 A C 1.704 179.343 177.584 0.092 0.000 1.335 143 A CA 1.187 53.335 52.037 0.185 0.000 0.924 143 A CB -2.620 16.496 19.000 0.194 0.000 1.105 143 A HN 0.629 nan 8.150 nan 0.000 0.765 144 S N 0.376 116.182 115.700 0.177 0.000 2.547 144 S HA -0.094 4.375 4.470 -0.000 0.000 0.235 144 S C 1.681 176.207 174.600 -0.122 0.000 0.980 144 S CA 1.063 59.336 58.200 0.122 0.000 0.941 144 S CB -0.221 63.147 63.200 0.280 0.000 0.763 144 S HN 0.952 nan 8.310 nan 0.000 0.532 145 E N 1.226 121.240 120.200 -0.310 0.000 2.502 145 E HA -0.070 4.280 4.350 -0.000 0.000 0.194 145 E C 1.127 177.627 176.600 -0.166 0.000 1.062 145 E CA 0.476 56.611 56.400 -0.442 0.000 0.867 145 E CB -0.242 29.195 29.700 -0.438 0.000 0.888 145 E HN 0.700 nan 8.360 nan 0.000 0.510 146 M N -0.564 118.939 119.600 -0.161 0.000 2.268 146 M HA 0.235 4.715 4.480 -0.000 0.000 0.355 146 M C 0.394 176.510 176.300 -0.308 0.000 0.938 146 M CA -0.078 55.110 55.300 -0.186 0.000 1.025 146 M CB 0.488 32.938 32.600 -0.250 0.000 1.773 146 M HN -0.104 nan 8.290 nan 0.000 0.613 147 T N -0.228 114.131 114.554 -0.325 0.000 2.816 147 T HA 0.449 4.799 4.350 -0.000 0.000 0.282 147 T C 0.909 175.328 174.700 -0.467 0.000 0.993 147 T CA -0.556 61.244 62.100 -0.499 0.000 0.994 147 T CB 1.014 69.620 68.868 -0.436 0.000 1.025 147 T HN 0.593 nan 8.240 nan 0.000 0.529 148 R N -0.328 119.722 120.500 -0.750 0.000 2.359 148 R HA 0.218 4.558 4.340 -0.000 0.000 0.231 148 R C -0.780 175.258 176.300 -0.436 0.000 0.913 148 R CA -0.381 55.348 56.100 -0.618 0.000 1.075 148 R CB -0.228 29.555 30.300 -0.862 0.000 1.087 148 R HN 0.429 nan 8.270 nan 0.000 0.515 149 F N 0.710 120.567 119.950 -0.155 0.000 2.399 149 F HA 0.445 4.972 4.527 -0.000 0.000 0.328 149 F C 0.270 176.044 175.800 -0.042 0.000 1.084 149 F CA -1.918 56.035 58.000 -0.078 0.000 1.053 149 F CB 1.410 40.401 39.000 -0.014 0.000 1.209 149 F HN -0.055 nan 8.300 nan 0.000 0.502 150 C N 4.861 124.275 119.300 0.190 0.000 2.727 150 C HA 0.656 5.116 4.460 -0.000 0.000 0.369 150 C C -0.955 174.072 174.990 0.061 0.000 1.067 150 C CA -0.739 58.337 59.018 0.096 0.000 1.273 150 C CB -0.846 26.927 27.740 0.055 0.000 1.778 150 C HN 0.682 nan 8.230 nan 0.000 0.467 151 I N 7.597 128.182 120.570 0.026 0.000 2.359 151 I HA 0.469 4.639 4.170 -0.000 0.000 0.284 151 I C -0.387 175.710 176.117 -0.034 0.000 1.018 151 I CA -0.283 60.995 61.300 -0.036 0.000 1.173 151 I CB 0.866 38.791 38.000 -0.124 0.000 1.326 151 I HN 0.432 nan 8.210 nan 0.000 0.462 152 I N 4.890 125.447 120.570 -0.021 0.000 2.441 152 I HA 0.347 4.516 4.170 -0.000 0.000 0.295 152 I C 0.439 176.537 176.117 -0.032 0.000 0.994 152 I CA -0.359 60.931 61.300 -0.016 0.000 1.144 152 I CB 1.945 39.949 38.000 0.008 0.000 1.314 152 I HN 0.428 nan 8.210 nan 0.000 0.445 153 T N 4.398 118.926 114.554 -0.044 0.000 2.882 153 T HA 0.255 4.605 4.350 -0.000 0.000 0.287 153 T C -0.176 174.487 174.700 -0.063 0.000 0.992 153 T CA -0.538 61.523 62.100 -0.065 0.000 1.076 153 T CB 0.920 69.730 68.868 -0.097 0.000 0.961 153 T HN 0.341 nan 8.240 nan 0.000 0.490 154 D N 2.714 123.074 120.400 -0.066 0.000 2.312 154 D HA 0.113 4.753 4.640 -0.000 0.000 0.252 154 D C 0.917 177.161 176.300 -0.093 0.000 1.150 154 D CA -0.340 53.629 54.000 -0.052 0.000 0.870 154 D CB 1.458 42.250 40.800 -0.014 0.000 1.153 154 D HN 0.489 nan 8.370 nan 0.000 0.457 155 E N 1.234 121.394 120.200 -0.066 0.000 2.230 155 E HA -0.028 4.322 4.350 -0.000 0.000 0.192 155 E C 1.615 178.193 176.600 -0.036 0.000 0.987 155 E CA 0.401 56.758 56.400 -0.072 0.000 0.841 155 E CB 0.415 30.088 29.700 -0.046 0.000 0.783 155 E HN 0.265 nan 8.360 nan 0.000 0.481 156 V N 1.254 121.160 119.914 -0.013 0.000 2.418 156 V HA -0.107 4.013 4.120 -0.000 0.000 0.208 156 V C 2.228 178.348 176.094 0.043 0.000 1.093 156 V CA 0.757 63.064 62.300 0.012 0.000 1.139 156 V CB -0.666 31.163 31.823 0.009 0.000 0.720 156 V HN 0.075 nan 8.190 nan 0.000 0.483 157 R N -0.494 120.032 120.500 0.045 0.000 2.189 157 R HA -0.264 4.076 4.340 -0.000 0.000 0.252 157 R C 0.970 177.357 176.300 0.146 0.000 1.134 157 R CA 2.076 58.220 56.100 0.074 0.000 0.954 157 R CB -0.459 29.879 30.300 0.064 0.000 0.890 157 R HN 0.739 nan 8.270 nan 0.000 0.443 158 H N -1.787 117.272 119.070 -0.019 0.000 3.228 158 H HA -0.086 4.470 4.556 -0.000 0.000 0.313 158 H C -1.780 173.527 175.328 -0.035 0.000 1.352 158 H CA 0.557 56.578 56.048 -0.046 0.000 1.269 158 H CB -1.514 28.201 29.762 -0.078 0.000 1.357 158 H HN 0.039 nan 8.280 nan 0.000 0.440 159 V N 1.754 121.712 119.914 0.074 0.000 3.147 159 V HA 0.245 4.365 4.120 -0.000 0.000 0.299 159 V C 0.114 176.224 176.094 0.026 0.000 1.302 159 V CA -1.173 61.180 62.300 0.088 0.000 1.015 159 V CB 2.272 34.187 31.823 0.153 0.000 1.086 159 V HN 0.223 nan 8.190 nan 0.000 0.437 160 K N 2.743 123.152 120.400 0.016 0.000 2.298 160 K HA 0.538 4.858 4.320 -0.000 0.000 0.280 160 K C -0.688 175.903 176.600 -0.015 0.000 1.032 160 K CA -0.051 56.216 56.287 -0.034 0.000 0.958 160 K CB 0.697 33.134 32.500 -0.105 0.000 0.978 160 K HN 0.527 nan 8.250 nan 0.000 0.472 161 M N 2.452 122.040 119.600 -0.020 0.000 2.129 161 M HA 0.252 4.732 4.480 -0.000 0.000 0.348 161 M C -0.348 175.949 176.300 -0.006 0.000 1.116 161 M CA -0.597 54.704 55.300 0.001 0.000 1.022 161 M CB 1.773 34.382 32.600 0.015 0.000 1.599 161 M HN 0.581 nan 8.290 nan 0.000 0.449 162 A N 5.650 128.471 122.820 0.002 0.000 2.279 162 A HA 0.608 4.928 4.320 -0.000 0.000 0.306 162 A C -0.327 177.284 177.584 0.046 0.000 1.300 162 A CA -0.499 51.539 52.037 0.002 0.000 0.925 162 A CB -0.158 18.831 19.000 -0.018 0.000 1.152 162 A HN 0.905 nan 8.150 nan 0.000 0.544 163 I N 3.883 124.495 120.570 0.071 0.000 2.306 163 I HA 0.192 4.362 4.170 -0.000 0.000 0.288 163 I C -0.617 175.569 176.117 0.116 0.000 1.036 163 I CA -0.419 60.937 61.300 0.092 0.000 1.221 163 I CB 1.459 39.514 38.000 0.092 0.000 1.385 163 I HN 0.283 nan 8.210 nan 0.000 0.472 164 V N 5.611 125.589 119.914 0.106 0.000 2.318 164 V HA 0.381 4.500 4.120 -0.000 0.000 0.271 164 V C -0.411 175.653 176.094 -0.050 0.000 1.030 164 V CA -0.225 62.135 62.300 0.100 0.000 0.844 164 V CB 1.081 32.989 31.823 0.141 0.000 1.015 164 V HN 0.621 nan 8.190 nan 0.000 0.460 165 D N 3.794 124.106 120.400 -0.147 0.000 2.966 165 D HA 0.233 4.873 4.640 -0.000 0.000 0.222 165 D C 1.139 177.247 176.300 -0.321 0.000 1.292 165 D CA -0.691 53.185 54.000 -0.207 0.000 0.907 165 D CB 1.913 42.659 40.800 -0.090 0.000 1.621 165 D HN 0.471 nan 8.370 nan 0.000 0.557 166 R N 2.690 122.932 120.500 -0.429 0.000 2.249 166 R HA -0.115 4.225 4.340 -0.000 0.000 0.230 166 R C 0.530 176.700 176.300 -0.217 0.000 1.121 166 R CA 1.167 57.028 56.100 -0.397 0.000 0.997 166 R CB -0.511 29.619 30.300 -0.284 0.000 0.867 166 R HN 0.541 nan 8.270 nan 0.000 0.465 167 H N 0.604 119.584 119.070 -0.151 0.000 2.548 167 H HA 0.034 4.589 4.556 -0.000 0.000 0.268 167 H C 1.789 177.036 175.328 -0.135 0.000 0.975 167 H CA 0.646 56.617 56.048 -0.129 0.000 1.195 167 H CB 0.607 30.300 29.762 -0.114 0.000 1.397 167 H HN 0.211 nan 8.280 nan 0.000 0.572 168 V N -1.952 117.935 119.914 -0.045 0.000 3.647 168 V HA 0.102 4.221 4.120 -0.000 0.000 0.279 168 V C 0.696 176.734 176.094 -0.094 0.000 1.314 168 V CA -0.076 62.184 62.300 -0.067 0.000 1.125 168 V CB -0.007 31.775 31.823 -0.068 0.000 0.907 168 V HN 0.035 nan 8.190 nan 0.000 0.434 169 T N 4.491 118.967 114.554 -0.130 0.000 2.817 169 T HA 0.254 4.604 4.350 -0.000 0.000 0.295 169 T C -2.236 172.411 174.700 -0.088 0.000 0.958 169 T CA -0.027 61.986 62.100 -0.146 0.000 1.157 169 T CB 0.716 69.484 68.868 -0.167 0.000 0.898 169 T HN 0.402 nan 8.240 nan 0.000 0.536 170 P HA 0.096 nan 4.420 nan 0.000 0.267 170 P C 1.164 178.466 177.300 0.002 0.000 1.200 170 P CA -0.290 62.798 63.100 -0.019 0.000 0.772 170 P CB 0.461 32.150 31.700 -0.019 0.000 0.855 171 M N 1.032 120.657 119.600 0.041 0.000 2.175 171 M HA -0.010 4.469 4.480 -0.000 0.000 0.264 171 M C 0.372 176.739 176.300 0.112 0.000 1.063 171 M CA 1.634 56.974 55.300 0.066 0.000 1.119 171 M CB -0.396 32.267 32.600 0.105 0.000 1.377 171 M HN 0.074 nan 8.290 nan 0.000 0.415 172 V N 0.110 120.094 119.914 0.116 0.000 2.733 172 V HA 0.342 4.462 4.120 -0.000 0.000 0.306 172 V C -0.381 175.770 176.094 0.094 0.000 1.084 172 V CA -1.091 61.281 62.300 0.119 0.000 0.905 172 V CB 2.078 33.982 31.823 0.135 0.000 1.010 172 V HN 0.381 nan 8.190 nan 0.000 0.424 173 S N 3.354 119.106 115.700 0.087 0.000 2.537 173 S HA 0.902 5.372 4.470 -0.000 0.000 0.301 173 S C -0.942 173.683 174.600 0.041 0.000 1.092 173 S CA -0.709 57.533 58.200 0.069 0.000 1.048 173 S CB 2.014 65.302 63.200 0.146 0.000 1.053 173 S HN 0.576 nan 8.310 nan 0.000 0.501 174 V N 2.707 122.639 119.914 0.029 0.000 2.525 174 V HA 0.505 4.625 4.120 -0.000 0.000 0.299 174 V C -0.862 175.232 176.094 -0.000 0.000 1.034 174 V CA -0.772 61.533 62.300 0.008 0.000 0.863 174 V CB 1.671 33.514 31.823 0.034 0.000 0.999 174 V HN 0.974 nan 8.190 nan 0.000 0.423 175 N N 3.065 121.729 118.700 -0.059 0.000 2.851 175 N HA 0.219 4.959 4.740 -0.000 0.000 0.248 175 N C -1.286 174.171 175.510 -0.087 0.000 1.221 175 N CA -0.296 52.715 53.050 -0.065 0.000 0.847 175 N CB 1.414 39.827 38.487 -0.125 0.000 1.150 175 N HN 0.705 nan 8.380 nan 0.000 0.507 176 D N 2.299 122.681 120.400 -0.031 0.000 2.373 176 D HA 0.197 4.837 4.640 -0.000 0.000 0.227 176 D C -1.378 174.919 176.300 -0.004 0.000 1.091 176 D CA -1.941 52.046 54.000 -0.022 0.000 0.840 176 D CB 1.929 42.728 40.800 -0.001 0.000 1.060 176 D HN 0.197 nan 8.370 nan 0.000 0.502 177 P HA -0.146 nan 4.420 nan 0.000 0.223 177 P C 1.585 178.897 177.300 0.020 0.000 1.144 177 P CA 0.308 63.416 63.100 0.013 0.000 0.783 177 P CB 0.586 32.298 31.700 0.021 0.000 0.771 178 L N -1.162 120.072 121.223 0.018 0.000 2.083 178 L HA -0.127 4.212 4.340 -0.000 0.000 0.209 178 L C 2.299 179.182 176.870 0.021 0.000 1.083 178 L CA 1.595 56.446 54.840 0.019 0.000 0.752 178 L CB -1.701 40.369 42.059 0.018 0.000 0.899 178 L HN -0.061 nan 8.230 nan 0.000 0.433 179 L N -1.634 119.603 121.223 0.023 0.000 2.599 179 L HA 0.013 4.352 4.340 -0.000 0.000 0.230 179 L C 1.871 178.759 176.870 0.030 0.000 1.141 179 L CA 1.092 55.949 54.840 0.027 0.000 0.877 179 L CB -0.542 41.537 42.059 0.033 0.000 1.009 179 L HN 0.265 nan 8.230 nan 0.000 0.447 180 M N -3.016 116.601 119.600 0.028 0.000 2.421 180 M HA 0.063 4.543 4.480 -0.000 0.000 0.258 180 M C 1.832 178.145 176.300 0.021 0.000 1.122 180 M CA 0.122 55.440 55.300 0.030 0.000 1.078 180 M CB 0.302 32.924 32.600 0.038 0.000 1.380 180 M HN -0.064 nan 8.290 nan 0.000 0.499 181 V N 0.936 120.862 119.914 0.019 0.000 2.469 181 V HA -0.197 3.922 4.120 -0.000 0.000 0.251 181 V C 2.437 178.536 176.094 0.007 0.000 1.064 181 V CA 2.282 64.591 62.300 0.015 0.000 1.066 181 V CB -1.359 30.473 31.823 0.015 0.000 0.667 181 V HN 0.660 nan 8.190 nan 0.000 0.461 182 G N -1.412 107.392 108.800 0.006 0.000 2.534 182 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.217 182 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.217 182 G C 0.814 175.703 174.900 -0.019 0.000 1.128 182 G CA -0.186 44.912 45.100 -0.003 0.000 0.784 182 G HN 0.414 nan 8.290 nan 0.000 0.542 183 M N 2.541 122.132 119.600 -0.015 0.000 2.338 183 M HA 0.088 4.568 4.480 -0.000 0.000 0.360 183 M C -1.787 174.489 176.300 -0.041 0.000 1.547 183 M CA -0.805 54.477 55.300 -0.031 0.000 1.001 183 M CB 0.741 33.335 32.600 -0.010 0.000 2.008 183 M HN -0.001 nan 8.290 nan 0.000 0.464 184 P HA 0.027 nan 4.420 nan 0.000 0.272 184 P C -0.041 177.229 177.300 -0.051 0.000 1.223 184 P CA -0.122 62.937 63.100 -0.068 0.000 0.784 184 P CB 0.608 32.243 31.700 -0.109 0.000 0.923 185 K N 1.784 122.161 120.400 -0.038 0.000 2.089 185 K HA -0.187 4.133 4.320 -0.000 0.000 0.210 185 K C 2.035 178.617 176.600 -0.030 0.000 1.048 185 K CA 2.301 58.571 56.287 -0.027 0.000 0.926 185 K CB -1.070 31.417 32.500 -0.022 0.000 0.714 185 K HN 0.644 nan 8.250 nan 0.000 0.448 186 G N 1.397 110.172 108.800 -0.042 0.000 2.418 186 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.217 186 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.217 186 G C 1.492 176.367 174.900 -0.040 0.000 1.158 186 G CA 0.542 45.617 45.100 -0.041 0.000 0.771 186 G HN 0.282 nan 8.290 nan 0.000 0.545 187 L N 0.922 122.114 121.223 -0.052 0.000 2.044 187 L HA -0.071 4.268 4.340 -0.000 0.000 0.205 187 L C 3.393 180.254 176.870 -0.016 0.000 1.075 187 L CA 2.042 56.857 54.840 -0.041 0.000 0.747 187 L CB -0.588 41.431 42.059 -0.066 0.000 0.903 187 L HN 0.482 nan 8.230 nan 0.000 0.435 188 T N -2.321 112.224 114.554 -0.014 0.000 2.759 188 T HA -0.180 4.170 4.350 -0.000 0.000 0.269 188 T C 1.812 176.515 174.700 0.005 0.000 1.042 188 T CA 1.208 63.310 62.100 0.004 0.000 1.140 188 T CB -0.378 68.493 68.868 0.004 0.000 0.864 188 T HN 0.369 nan 8.240 nan 0.000 0.455 189 A N 1.745 124.561 122.820 -0.006 0.000 1.873 189 A HA 0.381 4.701 4.320 -0.000 0.000 0.215 189 A C 2.870 180.445 177.584 -0.015 0.000 1.186 189 A CA 1.945 53.977 52.037 -0.009 0.000 0.616 189 A CB -1.444 17.547 19.000 -0.016 0.000 0.823 189 A HN 0.821 nan 8.150 nan 0.000 0.442 190 A N -0.302 122.506 122.820 -0.019 0.000 1.873 190 A HA -0.081 4.239 4.320 -0.000 0.000 0.215 190 A C 2.450 180.020 177.584 -0.023 0.000 1.186 190 A CA 2.514 54.533 52.037 -0.029 0.000 0.616 190 A CB -1.378 17.607 19.000 -0.024 0.000 0.823 190 A HN 0.769 nan 8.150 nan 0.000 0.442 191 T N -2.975 111.584 114.554 0.008 0.000 2.951 191 T HA 0.100 4.450 4.350 -0.000 0.000 0.268 191 T C 1.812 176.528 174.700 0.028 0.000 1.073 191 T CA 1.429 63.550 62.100 0.036 0.000 1.134 191 T CB -0.553 68.358 68.868 0.072 0.000 0.884 191 T HN 0.375 nan 8.240 nan 0.000 0.479 192 G N 1.338 110.151 108.800 0.022 0.000 2.402 192 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.216 192 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.216 192 G C 1.588 176.493 174.900 0.008 0.000 1.162 192 G CA 0.650 45.768 45.100 0.030 0.000 0.777 192 G HN 0.324 nan 8.290 nan 0.000 0.539 193 M N 0.860 120.449 119.600 -0.019 0.000 2.229 193 M HA 0.020 4.500 4.480 -0.000 0.000 0.264 193 M C 1.967 178.210 176.300 -0.096 0.000 1.063 193 M CA 0.918 56.195 55.300 -0.039 0.000 1.114 193 M CB -0.735 31.832 32.600 -0.055 0.000 1.387 193 M HN 0.207 nan 8.290 nan 0.000 0.420 194 D N 0.526 120.840 120.400 -0.144 0.000 2.097 194 D HA -0.076 4.564 4.640 -0.000 0.000 0.195 194 D C 1.892 177.902 176.300 -0.483 0.000 0.989 194 D CA 1.781 55.598 54.000 -0.305 0.000 0.827 194 D CB 0.119 40.799 40.800 -0.200 0.000 0.966 194 D HN 0.243 nan 8.370 nan 0.000 0.456 195 A N 0.100 122.798 122.820 -0.203 0.000 1.933 195 A HA -0.109 4.210 4.320 -0.000 0.000 0.218 195 A C 2.196 179.801 177.584 0.035 0.000 1.175 195 A CA 1.399 53.426 52.037 -0.016 0.000 0.628 195 A CB -0.865 18.214 19.000 0.132 0.000 0.814 195 A HN 0.385 nan 8.150 nan 0.000 0.444 196 L N -0.236 121.007 121.223 0.035 0.000 2.083 196 L HA -0.094 4.246 4.340 -0.000 0.000 0.209 196 L C 2.406 179.405 176.870 0.215 0.000 1.083 196 L CA 2.719 57.633 54.840 0.122 0.000 0.752 196 L CB -1.017 41.126 42.059 0.140 0.000 0.899 196 L HN 0.360 nan 8.230 nan 0.000 0.433 197 T N -1.469 113.143 114.554 0.097 0.000 2.746 197 T HA -0.201 4.149 4.350 -0.000 0.000 0.267 197 T C 1.655 176.478 174.700 0.206 0.000 1.039 197 T CA 1.815 64.001 62.100 0.143 0.000 1.142 197 T CB -0.525 68.355 68.868 0.020 0.000 0.866 197 T HN 0.578 nan 8.240 nan 0.000 0.444 198 H N 0.749 119.873 119.070 0.089 0.000 2.352 198 H HA 0.000 4.556 4.556 -0.000 0.000 0.299 198 H C 2.592 177.987 175.328 0.111 0.000 1.097 198 H CA 0.907 56.921 56.048 -0.056 0.000 1.311 198 H CB -0.098 29.571 29.762 -0.155 0.000 1.377 198 H HN 0.380 nan 8.280 nan 0.000 0.504 199 A N 0.712 123.682 122.820 0.251 0.000 1.898 199 A HA -0.151 4.169 4.320 -0.000 0.000 0.216 199 A C 1.970 179.626 177.584 0.120 0.000 1.181 199 A CA 1.231 53.354 52.037 0.144 0.000 0.620 199 A CB -0.746 18.259 19.000 0.008 0.000 0.819 199 A HN 0.274 nan 8.150 nan 0.000 0.442 200 F N 0.467 120.493 119.950 0.125 0.000 2.113 200 F HA -0.111 4.416 4.527 -0.000 0.000 0.297 200 F C 2.565 178.458 175.800 0.156 0.000 1.103 200 F CA 1.827 59.904 58.000 0.128 0.000 1.248 200 F CB -0.217 38.830 39.000 0.078 0.000 0.999 200 F HN 0.298 nan 8.300 nan 0.000 0.475 201 E N -0.244 120.156 120.200 0.333 0.000 2.106 201 E HA -0.161 4.189 4.350 -0.000 0.000 0.192 201 E C 2.392 179.111 176.600 0.199 0.000 0.984 201 E CA 1.009 57.544 56.400 0.225 0.000 0.806 201 E CB -0.375 29.423 29.700 0.163 0.000 0.750 201 E HN 0.368 nan 8.360 nan 0.000 0.458 202 A N 0.754 123.711 122.820 0.228 0.000 1.930 202 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 202 A C 1.973 179.677 177.584 0.199 0.000 1.175 202 A CA 1.038 53.206 52.037 0.218 0.000 0.627 202 A CB -0.616 18.541 19.000 0.261 0.000 0.815 202 A HN 0.302 nan 8.150 nan 0.000 0.443 203 Y N 0.944 121.301 120.300 0.094 0.000 2.314 203 Y HA -0.078 4.472 4.550 -0.000 0.000 0.293 203 Y C 2.454 178.396 175.900 0.069 0.000 1.129 203 Y CA 1.497 59.634 58.100 0.061 0.000 1.201 203 Y CB 0.004 38.472 38.460 0.014 0.000 0.999 203 Y HN 0.303 nan 8.280 nan 0.000 0.541 204 S N -1.164 114.621 115.700 0.141 0.000 2.501 204 S HA -0.013 4.457 4.470 -0.000 0.000 0.220 204 S C 0.916 175.520 174.600 0.007 0.000 0.997 204 S CA 0.402 58.639 58.200 0.063 0.000 0.919 204 S CB -0.315 62.965 63.200 0.134 0.000 0.778 204 S HN 0.337 nan 8.310 nan 0.000 0.523 205 S N 2.367 118.087 115.700 0.032 0.000 2.558 205 S HA -0.005 4.465 4.470 -0.000 0.000 0.287 205 S C 1.545 176.140 174.600 -0.008 0.000 1.321 205 S CA 0.393 58.608 58.200 0.025 0.000 1.048 205 S CB 0.633 63.872 63.200 0.065 0.000 0.844 205 S HN 0.539 nan 8.310 nan 0.000 0.512 206 T N 1.868 116.421 114.554 -0.003 0.000 3.113 206 T HA 0.163 4.512 4.350 -0.000 0.000 0.263 206 T C 1.033 175.735 174.700 0.003 0.000 1.143 206 T CA 0.600 62.694 62.100 -0.010 0.000 1.090 206 T CB -0.185 68.680 68.868 -0.006 0.000 0.922 206 T HN 0.711 nan 8.240 nan 0.000 0.521 207 A N 0.560 123.393 122.820 0.021 0.000 2.500 207 A HA 0.806 5.126 4.320 -0.000 0.000 0.267 207 A C 1.158 178.763 177.584 0.034 0.000 1.290 207 A CA -0.200 51.858 52.037 0.035 0.000 0.928 207 A CB -0.541 18.495 19.000 0.060 0.000 1.066 207 A HN 0.690 nan 8.150 nan 0.000 0.516 208 A N 0.510 123.335 122.820 0.008 0.000 2.466 208 A HA 0.529 4.848 4.320 -0.000 0.000 0.238 208 A C 0.792 178.379 177.584 0.004 0.000 1.074 208 A CA 0.864 52.901 52.037 -0.001 0.000 0.774 208 A CB -0.104 18.848 19.000 -0.080 0.000 1.015 208 A HN 1.027 nan 8.150 nan 0.000 0.498 209 T N -1.724 112.846 114.554 0.026 0.000 2.865 209 T HA 0.635 4.985 4.350 -0.000 0.000 0.294 209 T C -2.557 172.156 174.700 0.021 0.000 1.119 209 T CA -1.455 60.659 62.100 0.024 0.000 1.007 209 T CB 1.543 70.440 68.868 0.048 0.000 1.225 209 T HN 0.189 nan 8.240 nan 0.000 0.515 210 P HA 0.124 nan 4.420 nan 0.000 0.220 210 P C 1.385 178.693 177.300 0.014 0.000 1.148 210 P CA 0.705 63.810 63.100 0.009 0.000 0.803 210 P CB -0.049 31.646 31.700 -0.008 0.000 0.782 211 I N -0.871 119.696 120.570 -0.005 0.000 2.235 211 I HA -0.174 3.996 4.170 -0.000 0.000 0.241 211 I C 2.353 178.511 176.117 0.068 0.000 1.085 211 I CA 1.956 63.233 61.300 -0.039 0.000 1.378 211 I CB -1.300 36.584 38.000 -0.194 0.000 1.076 211 I HN 0.067 nan 8.210 nan 0.000 0.415 212 T N -2.008 112.629 114.554 0.138 0.000 2.833 212 T HA -0.166 4.184 4.350 -0.000 0.000 0.269 212 T C 1.526 176.336 174.700 0.183 0.000 1.054 212 T CA 1.352 63.564 62.100 0.187 0.000 1.135 212 T CB -0.424 68.550 68.868 0.176 0.000 0.869 212 T HN 0.167 nan 8.240 nan 0.000 0.466 213 D N 2.068 122.568 120.400 0.166 0.000 2.097 213 D HA 0.023 4.663 4.640 -0.000 0.000 0.195 213 D C 2.537 178.971 176.300 0.222 0.000 0.989 213 D CA 1.594 55.760 54.000 0.277 0.000 0.827 213 D CB -0.766 40.159 40.800 0.207 0.000 0.966 213 D HN 0.560 nan 8.370 nan 0.000 0.456 214 A N 0.303 123.200 122.820 0.128 0.000 1.883 214 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 214 A C 2.573 180.201 177.584 0.074 0.000 1.186 214 A CA 1.582 53.665 52.037 0.076 0.000 0.624 214 A CB -0.958 18.066 19.000 0.040 0.000 0.822 214 A HN 0.375 nan 8.150 nan 0.000 0.444 215 C N -1.182 118.181 119.300 0.104 0.000 2.446 215 C HA 0.150 4.610 4.460 -0.000 0.000 0.277 215 C C 3.324 178.381 174.990 0.111 0.000 1.275 215 C CA 0.538 59.630 59.018 0.123 0.000 1.727 215 C CB -1.344 26.498 27.740 0.170 0.000 2.010 215 C HN 0.708 nan 8.230 nan 0.000 0.486 216 A N 0.411 123.308 122.820 0.127 0.000 1.883 216 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 216 A C 1.973 179.529 177.584 -0.047 0.000 1.186 216 A CA 1.636 53.730 52.037 0.095 0.000 0.624 216 A CB -0.630 18.491 19.000 0.202 0.000 0.822 216 A HN 0.437 nan 8.150 nan 0.000 0.444 217 L N -0.425 120.740 121.223 -0.098 0.000 2.046 217 L HA -0.101 4.239 4.340 -0.000 0.000 0.208 217 L C 2.372 179.175 176.870 -0.111 0.000 1.077 217 L CA 2.313 57.028 54.840 -0.208 0.000 0.747 217 L CB -0.808 41.129 42.059 -0.204 0.000 0.896 217 L HN 0.423 nan 8.230 nan 0.000 0.432 218 K N -0.159 120.220 120.400 -0.034 0.000 2.097 218 K HA -0.082 4.238 4.320 -0.000 0.000 0.206 218 K C 2.029 178.636 176.600 0.011 0.000 1.049 218 K CA 1.477 57.761 56.287 -0.005 0.000 0.933 218 K CB -0.391 32.127 32.500 0.030 0.000 0.717 218 K HN 0.235 nan 8.250 nan 0.000 0.442 219 A N 0.575 123.414 122.820 0.033 0.000 1.877 219 A HA -0.065 4.255 4.320 -0.000 0.000 0.216 219 A C 2.403 179.992 177.584 0.009 0.000 1.186 219 A CA 2.129 54.202 52.037 0.060 0.000 0.620 219 A CB -1.200 17.860 19.000 0.101 0.000 0.822 219 A HN 0.417 nan 8.150 nan 0.000 0.443 220 A N -0.791 121.986 122.820 -0.071 0.000 1.908 220 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 220 A C 2.499 180.037 177.584 -0.076 0.000 1.181 220 A CA 2.312 54.273 52.037 -0.127 0.000 0.627 220 A CB -1.027 17.785 19.000 -0.312 0.000 0.818 220 A HN 0.608 nan 8.150 nan 0.000 0.445 221 S N -0.837 114.819 115.700 -0.072 0.000 2.356 221 S HA -0.182 4.288 4.470 -0.000 0.000 0.223 221 S C 2.110 176.703 174.600 -0.012 0.000 1.032 221 S CA 1.887 60.060 58.200 -0.045 0.000 1.005 221 S CB -0.418 62.755 63.200 -0.046 0.000 0.867 221 S HN 0.543 nan 8.310 nan 0.000 0.449 222 M N 0.289 119.893 119.600 0.007 0.000 2.175 222 M HA 0.016 4.496 4.480 -0.000 0.000 0.264 222 M C 2.041 178.364 176.300 0.038 0.000 1.063 222 M CA 1.246 56.564 55.300 0.030 0.000 1.119 222 M CB -0.438 32.197 32.600 0.058 0.000 1.377 222 M HN 0.358 nan 8.290 nan 0.000 0.415 223 I N 0.145 120.738 120.570 0.039 0.000 2.202 223 I HA -0.235 3.935 4.170 -0.000 0.000 0.242 223 I C 2.740 178.876 176.117 0.033 0.000 1.091 223 I CA 1.209 62.536 61.300 0.044 0.000 1.368 223 I CB -0.603 37.426 38.000 0.049 0.000 1.058 223 I HN 0.234 nan 8.210 nan 0.000 0.410 224 A N 0.904 123.737 122.820 0.021 0.000 1.948 224 A HA -0.243 4.076 4.320 -0.000 0.000 0.220 224 A C 2.247 179.841 177.584 0.017 0.000 1.177 224 A CA 1.815 53.864 52.037 0.020 0.000 0.636 224 A CB -0.479 18.526 19.000 0.009 0.000 0.815 224 A HN 0.384 nan 8.150 nan 0.000 0.449 225 K N -1.014 119.395 120.400 0.014 0.000 2.365 225 K HA 0.057 4.377 4.320 -0.000 0.000 0.197 225 K C 0.829 177.440 176.600 0.020 0.000 1.042 225 K CA 0.907 57.202 56.287 0.014 0.000 0.987 225 K CB 0.062 32.567 32.500 0.009 0.000 0.779 225 K HN 0.479 nan 8.250 nan 0.000 0.484 226 N N -0.214 118.502 118.700 0.027 0.000 2.325 226 N HA -0.012 4.728 4.740 -0.000 0.000 0.220 226 N C 1.405 176.934 175.510 0.032 0.000 1.176 226 N CA 0.067 53.136 53.050 0.032 0.000 0.861 226 N CB 0.326 38.839 38.487 0.043 0.000 1.230 226 N HN -0.026 nan 8.380 nan 0.000 0.479 227 L N 2.949 124.192 121.223 0.033 0.000 1.990 227 L HA -0.159 4.181 4.340 -0.000 0.000 0.213 227 L C 2.345 179.228 176.870 0.021 0.000 1.072 227 L CA 2.033 56.891 54.840 0.030 0.000 0.755 227 L CB -0.578 41.500 42.059 0.031 0.000 0.889 227 L HN -0.073 nan 8.230 nan 0.000 0.432 228 K N -0.877 119.534 120.400 0.017 0.000 2.032 228 K HA -0.155 4.165 4.320 -0.000 0.000 0.209 228 K C 1.929 178.536 176.600 0.011 0.000 1.048 228 K CA 2.368 58.661 56.287 0.011 0.000 0.927 228 K CB -0.909 31.597 32.500 0.010 0.000 0.712 228 K HN 0.451 nan 8.250 nan 0.000 0.441 229 T N 0.398 114.961 114.554 0.014 0.000 2.684 229 T HA -0.143 4.206 4.350 -0.000 0.000 0.267 229 T C 1.831 176.540 174.700 0.015 0.000 1.036 229 T CA 1.635 63.743 62.100 0.014 0.000 1.148 229 T CB -0.614 68.264 68.868 0.017 0.000 0.863 229 T HN 0.412 nan 8.240 nan 0.000 0.436 230 A N 0.395 123.226 122.820 0.019 0.000 1.972 230 A HA -0.129 4.191 4.320 -0.000 0.000 0.219 230 A C 2.685 180.276 177.584 0.012 0.000 1.169 230 A CA 1.528 53.577 52.037 0.020 0.000 0.635 230 A CB -1.255 17.762 19.000 0.028 0.000 0.810 230 A HN 0.646 nan 8.150 nan 0.000 0.446 231 C N -0.578 118.728 119.300 0.009 0.000 2.466 231 C HA -0.040 4.420 4.460 -0.000 0.000 0.278 231 C C 2.246 177.236 174.990 0.000 0.000 1.288 231 C CA 0.961 59.981 59.018 0.003 0.000 1.722 231 C CB -0.988 26.753 27.740 0.001 0.000 2.017 231 C HN 0.598 nan 8.230 nan 0.000 0.488 232 D N 0.192 120.594 120.400 0.002 0.000 2.183 232 D HA -0.011 4.629 4.640 -0.000 0.000 0.203 232 D C 0.630 176.931 176.300 0.002 0.000 0.969 232 D CA 1.306 55.307 54.000 0.001 0.000 0.842 232 D CB -0.294 40.508 40.800 0.003 0.000 0.957 232 D HN 0.444 nan 8.370 nan 0.000 0.484 233 N N -0.520 118.182 118.700 0.005 0.000 2.640 233 N HA 0.190 4.930 4.740 -0.000 0.000 0.262 233 N C 0.710 176.224 175.510 0.008 0.000 1.174 233 N CA -0.265 52.788 53.050 0.005 0.000 0.791 233 N CB 1.119 39.611 38.487 0.007 0.000 1.279 233 N HN -0.104 nan 8.380 nan 0.000 0.535 234 G N 1.376 110.179 108.800 0.005 0.000 2.535 234 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.218 234 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.218 234 G C 1.071 175.977 174.900 0.010 0.000 1.122 234 G CA 0.643 45.747 45.100 0.007 0.000 0.769 234 G HN 0.388 nan 8.290 nan 0.000 0.549 235 K N 0.508 120.913 120.400 0.010 0.000 2.404 235 K HA 0.098 4.418 4.320 -0.000 0.000 0.194 235 K C 0.660 177.269 176.600 0.015 0.000 1.023 235 K CA -0.245 56.049 56.287 0.012 0.000 1.094 235 K CB 0.374 32.880 32.500 0.009 0.000 0.841 235 K HN 0.181 nan 8.250 nan 0.000 0.523 236 D N 0.996 121.406 120.400 0.016 0.000 2.367 236 D HA -0.066 4.574 4.640 -0.000 0.000 0.255 236 D C 0.865 177.180 176.300 0.025 0.000 1.300 236 D CA 0.015 54.027 54.000 0.019 0.000 0.959 236 D CB 0.569 41.380 40.800 0.019 0.000 1.064 236 D HN -0.059 nan 8.370 nan 0.000 0.509 237 M N 6.464 126.080 119.600 0.026 0.000 2.108 237 M HA -0.059 4.421 4.480 -0.000 0.000 0.261 237 M C -1.464 174.861 176.300 0.042 0.000 1.066 237 M CA 1.429 56.749 55.300 0.032 0.000 1.107 237 M CB -0.995 31.623 32.600 0.030 0.000 1.356 237 M HN 0.258 nan 8.290 nan 0.000 0.406 238 P HA -0.030 nan 4.420 nan 0.000 0.217 238 P C 1.088 178.419 177.300 0.052 0.000 1.150 238 P CA 2.026 65.152 63.100 0.044 0.000 0.832 238 P CB -0.271 31.448 31.700 0.031 0.000 0.787 239 A N -0.343 122.503 122.820 0.044 0.000 1.897 239 A HA -0.152 4.168 4.320 -0.000 0.000 0.215 239 A C 2.227 179.845 177.584 0.058 0.000 1.181 239 A CA 1.191 53.256 52.037 0.046 0.000 0.620 239 A CB -0.829 18.192 19.000 0.034 0.000 0.821 239 A HN -0.044 nan 8.150 nan 0.000 0.443 240 R N -0.065 120.467 120.500 0.053 0.000 2.081 240 R HA -0.075 4.265 4.340 -0.000 0.000 0.235 240 R C 1.966 178.310 176.300 0.073 0.000 1.131 240 R CA 1.227 57.360 56.100 0.055 0.000 0.960 240 R CB -0.705 29.620 30.300 0.042 0.000 0.856 240 R HN 0.600 nan 8.270 nan 0.000 0.436 241 E N 0.542 120.794 120.200 0.086 0.000 2.047 241 E HA -0.080 4.270 4.350 -0.000 0.000 0.191 241 E C 1.841 178.572 176.600 0.217 0.000 0.987 241 E CA 1.268 57.747 56.400 0.131 0.000 0.799 241 E CB 0.010 29.793 29.700 0.137 0.000 0.752 241 E HN 0.234 nan 8.360 nan 0.000 0.449 242 A N 0.912 123.834 122.820 0.170 0.000 1.902 242 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 242 A C 2.148 179.842 177.584 0.183 0.000 1.181 242 A CA 1.481 53.622 52.037 0.175 0.000 0.623 242 A CB -0.352 18.705 19.000 0.095 0.000 0.818 242 A HN 0.183 nan 8.150 nan 0.000 0.443 243 M N -0.474 119.207 119.600 0.135 0.000 2.229 243 M HA -0.044 4.435 4.480 -0.000 0.000 0.264 243 M C 2.447 178.833 176.300 0.144 0.000 1.063 243 M CA 1.312 56.688 55.300 0.126 0.000 1.114 243 M CB -1.480 31.175 32.600 0.092 0.000 1.387 243 M HN 0.496 nan 8.290 nan 0.000 0.420 244 A N -0.801 122.091 122.820 0.119 0.000 1.877 244 A HA -0.186 4.134 4.320 -0.000 0.000 0.216 244 A C 1.998 179.632 177.584 0.084 0.000 1.186 244 A CA 1.384 53.460 52.037 0.064 0.000 0.620 244 A CB -0.962 18.010 19.000 -0.046 0.000 0.822 244 A HN 0.404 nan 8.150 nan 0.000 0.443 245 Y N -0.100 120.265 120.300 0.108 0.000 2.163 245 Y HA -0.063 4.487 4.550 -0.000 0.000 0.288 245 Y C 2.956 178.969 175.900 0.188 0.000 1.136 245 Y CA 0.969 59.144 58.100 0.125 0.000 1.147 245 Y CB -0.591 37.910 38.460 0.069 0.000 0.987 245 Y HN 0.329 nan 8.280 nan 0.000 0.509 246 A N 0.534 123.539 122.820 0.308 0.000 1.865 246 A HA -0.337 3.983 4.320 -0.000 0.000 0.217 246 A C 2.134 179.862 177.584 0.241 0.000 1.191 246 A CA 2.288 54.463 52.037 0.229 0.000 0.623 246 A CB -0.989 18.108 19.000 0.162 0.000 0.826 246 A HN 0.588 nan 8.150 nan 0.000 0.444 247 Q N -1.702 118.242 119.800 0.240 0.000 2.226 247 Q HA -0.099 4.241 4.340 -0.000 0.000 0.204 247 Q C 1.673 177.845 176.000 0.287 0.000 0.975 247 Q CA 1.933 57.891 55.803 0.259 0.000 0.866 247 Q CB -0.786 28.092 28.738 0.234 0.000 0.915 247 Q HN 0.579 nan 8.270 nan 0.000 0.440 248 F N 0.555 120.597 119.950 0.154 0.000 2.163 248 F HA 0.074 4.601 4.527 -0.000 0.000 0.297 248 F C 1.627 177.518 175.800 0.153 0.000 1.094 248 F CA 0.949 59.024 58.000 0.126 0.000 1.290 248 F CB 0.029 39.073 39.000 0.074 0.000 1.017 248 F HN 0.078 nan 8.300 nan 0.000 0.483 249 L N -0.076 121.370 121.223 0.373 0.000 2.083 249 L HA -0.224 4.116 4.340 -0.000 0.000 0.209 249 L C 2.731 179.708 176.870 0.180 0.000 1.083 249 L CA 1.225 56.229 54.840 0.273 0.000 0.752 249 L CB -0.973 41.238 42.059 0.254 0.000 0.899 249 L HN 0.237 nan 8.230 nan 0.000 0.433 250 A N -0.110 122.838 122.820 0.213 0.000 1.972 250 A HA -0.115 4.205 4.320 -0.000 0.000 0.219 250 A C 2.370 180.147 177.584 0.322 0.000 1.169 250 A CA 1.648 53.851 52.037 0.276 0.000 0.635 250 A CB -1.099 18.106 19.000 0.341 0.000 0.810 250 A HN 0.456 nan 8.150 nan 0.000 0.446 251 G N -0.707 108.178 108.800 0.140 0.000 2.394 251 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.215 251 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.215 251 G C 1.602 176.250 174.900 -0.420 0.000 1.165 251 G CA 1.000 45.995 45.100 -0.176 0.000 0.784 251 G HN 0.452 nan 8.290 nan 0.000 0.535 252 M N 0.815 120.234 119.600 -0.300 0.000 2.195 252 M HA -0.057 4.423 4.480 -0.000 0.000 0.260 252 M C 2.858 179.136 176.300 -0.038 0.000 1.066 252 M CA 1.417 56.618 55.300 -0.164 0.000 1.089 252 M CB -0.140 32.549 32.600 0.149 0.000 1.377 252 M HN 0.359 nan 8.290 nan 0.000 0.411 253 A N 0.324 123.171 122.820 0.045 0.000 1.850 253 A HA -0.078 4.242 4.320 -0.000 0.000 0.212 253 A C 1.856 179.502 177.584 0.103 0.000 1.208 253 A CA 0.965 53.081 52.037 0.131 0.000 0.609 253 A CB -0.919 18.200 19.000 0.199 0.000 0.860 253 A HN 0.591 nan 8.150 nan 0.000 0.448 254 F N 1.154 121.113 119.950 0.015 0.000 2.325 254 F HA -0.039 4.488 4.527 -0.000 0.000 0.299 254 F C 1.504 177.346 175.800 0.070 0.000 1.090 254 F CA 1.484 59.496 58.000 0.021 0.000 1.392 254 F CB -0.637 38.328 39.000 -0.059 0.000 1.053 254 F HN 0.247 nan 8.300 nan 0.000 0.521 255 N N 0.849 119.020 118.700 -0.882 0.000 2.289 255 N HA -0.180 4.560 4.740 -0.000 0.000 0.184 255 N C 1.193 176.452 175.510 -0.418 0.000 1.016 255 N CA 1.667 54.202 53.050 -0.859 0.000 0.872 255 N CB -0.390 37.515 38.487 -0.969 0.000 0.973 255 N HN 0.423 nan 8.380 nan 0.000 0.433 256 N N -0.933 117.621 118.700 -0.243 0.000 2.463 256 N HA 0.145 4.885 4.740 -0.000 0.000 0.183 256 N C 0.846 176.390 175.510 0.057 0.000 1.064 256 N CA 0.727 53.724 53.050 -0.089 0.000 0.879 256 N CB 0.149 38.540 38.487 -0.160 0.000 1.148 256 N HN 0.255 nan 8.380 nan 0.000 0.451 257 A N 0.321 123.197 122.820 0.093 0.000 2.220 257 A HA 0.316 4.635 4.320 -0.000 0.000 0.211 257 A C 0.863 178.537 177.584 0.149 0.000 1.176 257 A CA 0.388 52.496 52.037 0.118 0.000 0.834 257 A CB 0.228 19.300 19.000 0.120 0.000 0.868 257 A HN 0.142 nan 8.150 nan 0.000 0.488 258 S N -2.779 113.048 115.700 0.211 0.000 3.740 258 S HA -0.141 4.329 4.470 -0.000 0.000 0.637 258 S C 0.019 174.742 174.600 0.205 0.000 2.126 258 S CA 0.679 59.031 58.200 0.253 0.000 2.309 258 S CB -1.343 61.966 63.200 0.181 0.000 0.330 258 S HN 0.704 nan 8.310 nan 0.000 1.786 259 L N 0.209 121.503 121.223 0.119 0.000 2.818 259 L HA 0.900 5.240 4.340 -0.000 0.000 0.230 259 L C 1.318 178.238 176.870 0.082 0.000 2.013 259 L CA -0.171 54.702 54.840 0.056 0.000 2.420 259 L CB 0.475 42.452 42.059 -0.137 0.000 2.612 259 L HN 0.958 nan 8.230 nan 0.000 0.595 260 G N -2.549 106.313 108.800 0.103 0.000 2.871 260 G HA2 0.231 4.191 3.960 -0.000 0.000 0.282 260 G HA3 0.231 4.191 3.960 -0.000 0.000 0.282 260 G C -0.612 174.445 174.900 0.262 0.000 1.212 260 G CA -0.271 44.916 45.100 0.145 0.000 0.812 260 G HN 0.197 nan 8.290 nan 0.000 0.547 261 Y N 0.166 120.494 120.300 0.047 0.000 2.403 261 Y HA -0.057 4.493 4.550 -0.000 0.000 0.291 261 Y C 3.058 178.919 175.900 -0.064 0.000 1.143 261 Y CA 0.848 58.941 58.100 -0.013 0.000 1.257 261 Y CB -0.849 37.592 38.460 -0.032 0.000 0.984 261 Y HN 0.077 nan 8.280 nan 0.000 0.550 262 V N -0.765 119.230 119.914 0.136 0.000 2.295 262 V HA -0.303 3.817 4.120 -0.000 0.000 0.246 262 V C 2.033 178.077 176.094 -0.084 0.000 1.049 262 V CA 2.289 64.593 62.300 0.006 0.000 1.024 262 V CB -0.707 31.137 31.823 0.034 0.000 0.648 262 V HN 0.308 nan 8.190 nan 0.000 0.447 263 H N 0.119 119.112 119.070 -0.127 0.000 2.403 263 H HA 0.164 4.720 4.556 -0.000 0.000 0.298 263 H C 2.261 177.358 175.328 -0.385 0.000 1.059 263 H CA 1.293 57.154 56.048 -0.312 0.000 1.363 263 H CB -0.498 29.072 29.762 -0.320 0.000 1.410 263 H HN 0.401 nan 8.280 nan 0.000 0.528 264 A N 0.525 123.323 122.820 -0.036 0.000 1.908 264 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 264 A C 2.240 179.842 177.584 0.028 0.000 1.181 264 A CA 1.941 53.989 52.037 0.018 0.000 0.627 264 A CB -0.538 18.485 19.000 0.039 0.000 0.818 264 A HN 0.331 nan 8.150 nan 0.000 0.445 265 M N -0.972 118.600 119.600 -0.047 0.000 2.160 265 M HA 0.000 4.480 4.480 -0.000 0.000 0.264 265 M C 2.575 178.970 176.300 0.158 0.000 1.073 265 M CA 1.182 56.494 55.300 0.020 0.000 1.142 265 M CB -0.369 31.964 32.600 -0.446 0.000 1.358 265 M HN 0.417 nan 8.290 nan 0.000 0.422 266 A N -0.180 122.631 122.820 -0.014 0.000 1.940 266 A HA -0.223 4.097 4.320 -0.000 0.000 0.219 266 A C 1.717 179.401 177.584 0.167 0.000 1.176 266 A CA 1.780 53.812 52.037 -0.008 0.000 0.631 266 A CB -1.445 17.392 19.000 -0.271 0.000 0.814 266 A HN 0.590 nan 8.150 nan 0.000 0.446 267 H N -1.092 118.061 119.070 0.138 0.000 2.421 267 H HA -0.120 4.436 4.556 -0.000 0.000 0.298 267 H C 2.250 177.659 175.328 0.134 0.000 1.087 267 H CA 1.001 57.144 56.048 0.158 0.000 1.330 267 H CB 0.215 30.065 29.762 0.146 0.000 1.388 267 H HN 0.485 nan 8.280 nan 0.000 0.526 268 Q N 0.632 120.592 119.800 0.266 0.000 2.049 268 Q HA -0.062 4.278 4.340 -0.000 0.000 0.198 268 Q C 2.592 178.661 176.000 0.115 0.000 0.971 268 Q CA 0.646 56.544 55.803 0.159 0.000 0.833 268 Q CB -0.430 28.383 28.738 0.125 0.000 0.896 268 Q HN 0.495 nan 8.270 nan 0.000 0.434 269 L N 0.142 121.466 121.223 0.168 0.000 2.012 269 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 269 L C 2.372 179.387 176.870 0.241 0.000 1.073 269 L CA 1.510 56.486 54.840 0.227 0.000 0.748 269 L CB -1.021 41.189 42.059 0.252 0.000 0.891 269 L HN 0.311 nan 8.230 nan 0.000 0.431 270 G N -0.550 108.373 108.800 0.206 0.000 2.421 270 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.216 270 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.216 270 G C 1.552 176.531 174.900 0.131 0.000 1.171 270 G CA 0.714 45.923 45.100 0.181 0.000 0.775 270 G HN 0.499 nan 8.290 nan 0.000 0.543 271 G N -0.993 107.876 108.800 0.116 0.000 2.484 271 G HA2 -0.096 3.863 3.960 -0.000 0.000 0.218 271 G HA3 -0.096 3.863 3.960 -0.000 0.000 0.218 271 G C 1.541 176.490 174.900 0.082 0.000 1.130 271 G CA 0.877 46.013 45.100 0.059 0.000 0.784 271 G HN 0.446 nan 8.290 nan 0.000 0.543 272 Y N -0.539 119.717 120.300 -0.073 0.000 2.389 272 Y HA 0.242 4.792 4.550 -0.000 0.000 0.292 272 Y C 1.520 177.248 175.900 -0.286 0.000 1.117 272 Y CA 0.572 58.540 58.100 -0.220 0.000 1.195 272 Y CB 0.578 38.697 38.460 -0.568 0.000 1.076 272 Y HN 0.173 nan 8.280 nan 0.000 0.548 273 Y N 0.178 120.595 120.300 0.195 0.000 2.467 273 Y HA 0.236 4.786 4.550 -0.000 0.000 0.250 273 Y C 0.553 176.483 175.900 0.049 0.000 1.155 273 Y CA -0.588 57.576 58.100 0.107 0.000 1.249 273 Y CB -0.287 38.247 38.460 0.123 0.000 1.146 273 Y HN 0.097 nan 8.280 nan 0.000 0.524 274 N N -0.194 118.594 118.700 0.147 0.000 2.753 274 N HA -0.215 4.525 4.740 -0.000 0.000 0.251 274 N C -0.290 175.284 175.510 0.108 0.000 1.097 274 N CA 0.668 53.771 53.050 0.088 0.000 0.786 274 N CB -1.589 36.929 38.487 0.052 0.000 1.137 274 N HN 0.350 nan 8.380 nan 0.000 0.566 275 L N 0.765 122.078 121.223 0.151 0.000 2.472 275 L HA 0.223 4.563 4.340 -0.000 0.000 0.260 275 L C -1.526 175.409 176.870 0.107 0.000 1.209 275 L CA -1.206 53.705 54.840 0.118 0.000 0.817 275 L CB -0.020 42.114 42.059 0.126 0.000 1.106 275 L HN -0.205 nan 8.230 nan 0.000 0.479 276 P HA 0.032 nan 4.420 nan 0.000 0.271 276 P C -0.050 177.316 177.300 0.109 0.000 1.216 276 P CA -0.027 63.128 63.100 0.091 0.000 0.771 276 P CB 0.655 32.388 31.700 0.055 0.000 0.864 277 H N 3.387 122.482 119.070 0.043 0.000 2.290 277 H HA -0.167 4.389 4.556 -0.000 0.000 0.298 277 H C 2.095 177.409 175.328 -0.022 0.000 1.087 277 H CA 2.771 58.841 56.048 0.036 0.000 1.291 277 H CB -0.762 29.047 29.762 0.080 0.000 1.369 277 H HN 0.532 nan 8.280 nan 0.000 0.492 278 G N 0.041 108.817 108.800 -0.039 0.000 2.491 278 G HA2 -0.291 3.668 3.960 -0.000 0.000 0.218 278 G HA3 -0.291 3.668 3.960 -0.000 0.000 0.218 278 G C 1.899 176.708 174.900 -0.152 0.000 1.180 278 G CA 2.408 47.428 45.100 -0.134 0.000 0.774 278 G HN 0.536 nan 8.290 nan 0.000 0.562 279 V N -0.887 118.977 119.914 -0.084 0.000 2.407 279 V HA -0.208 3.912 4.120 -0.000 0.000 0.248 279 V C 2.749 178.784 176.094 -0.099 0.000 1.055 279 V CA 1.794 64.048 62.300 -0.077 0.000 1.049 279 V CB -1.507 30.289 31.823 -0.045 0.000 0.662 279 V HN 0.409 nan 8.190 nan 0.000 0.455 280 C N 1.225 120.463 119.300 -0.104 0.000 2.436 280 C HA -0.129 4.331 4.460 -0.000 0.000 0.277 280 C C 2.743 177.630 174.990 -0.171 0.000 1.241 280 C CA 1.915 60.874 59.018 -0.098 0.000 1.721 280 C CB -1.867 25.844 27.740 -0.048 0.000 2.043 280 C HN 0.705 nan 8.230 nan 0.000 0.472 281 N N 1.037 119.549 118.700 -0.313 0.000 2.166 281 N HA -0.064 4.676 4.740 -0.000 0.000 0.186 281 N C 1.817 177.193 175.510 -0.222 0.000 1.019 281 N CA 1.343 54.174 53.050 -0.365 0.000 0.856 281 N CB -0.236 37.882 38.487 -0.616 0.000 0.993 281 N HN 0.537 nan 8.380 nan 0.000 0.426 282 A N 0.375 123.085 122.820 -0.182 0.000 1.902 282 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 282 A C 2.290 179.816 177.584 -0.096 0.000 1.181 282 A CA 1.274 53.237 52.037 -0.123 0.000 0.623 282 A CB -0.767 18.174 19.000 -0.098 0.000 0.818 282 A HN 0.116 nan 8.150 nan 0.000 0.443 283 V N -0.581 119.286 119.914 -0.078 0.000 2.427 283 V HA -0.174 3.945 4.120 -0.000 0.000 0.248 283 V C 2.405 178.517 176.094 0.030 0.000 1.051 283 V CA 1.630 63.912 62.300 -0.031 0.000 1.048 283 V CB -0.668 31.135 31.823 -0.035 0.000 0.666 283 V HN 0.440 nan 8.190 nan 0.000 0.456 284 L N -0.914 120.303 121.223 -0.011 0.000 2.179 284 L HA 0.015 4.355 4.340 -0.000 0.000 0.208 284 L C 2.115 178.972 176.870 -0.021 0.000 1.096 284 L CA 1.175 56.029 54.840 0.022 0.000 0.779 284 L CB -1.093 40.915 42.059 -0.085 0.000 0.922 284 L HN 0.256 nan 8.230 nan 0.000 0.443 285 L N 0.929 122.093 121.223 -0.098 0.000 1.997 285 L HA -0.241 4.099 4.340 -0.000 0.000 0.227 285 L C -0.503 176.251 176.870 -0.193 0.000 1.087 285 L CA 2.588 57.341 54.840 -0.145 0.000 0.797 285 L CB -1.920 40.037 42.059 -0.170 0.000 0.902 285 L HN 0.185 nan 8.230 nan 0.000 0.441 286 P HA -0.159 nan 4.420 nan 0.000 0.215 286 P C 1.400 178.542 177.300 -0.264 0.000 1.153 286 P CA 1.822 64.734 63.100 -0.313 0.000 0.853 286 P CB -0.345 31.117 31.700 -0.397 0.000 0.788 287 H N -1.089 117.936 119.070 -0.075 0.000 2.353 287 H HA -0.030 4.526 4.556 -0.000 0.000 0.300 287 H C 1.951 177.267 175.328 -0.019 0.000 1.090 287 H CA 1.196 57.217 56.048 -0.046 0.000 1.327 287 H CB -0.953 28.772 29.762 -0.062 0.000 1.383 287 H HN -0.003 nan 8.280 nan 0.000 0.508 288 V N 1.399 121.354 119.914 0.068 0.000 2.453 288 V HA -0.181 3.939 4.120 -0.000 0.000 0.247 288 V C 2.826 178.982 176.094 0.102 0.000 1.048 288 V CA 0.957 63.310 62.300 0.089 0.000 1.049 288 V CB -0.574 31.279 31.823 0.049 0.000 0.672 288 V HN 0.224 nan 8.190 nan 0.000 0.457 289 L N 0.299 121.509 121.223 -0.022 0.000 2.046 289 L HA -0.163 4.176 4.340 -0.000 0.000 0.208 289 L C 2.760 179.625 176.870 -0.009 0.000 1.077 289 L CA 1.606 56.407 54.840 -0.064 0.000 0.747 289 L CB -0.826 41.090 42.059 -0.238 0.000 0.896 289 L HN 0.368 nan 8.230 nan 0.000 0.432 290 A N -0.666 122.158 122.820 0.006 0.000 1.933 290 A HA -0.285 4.034 4.320 -0.000 0.000 0.218 290 A C 2.190 179.823 177.584 0.082 0.000 1.175 290 A CA 1.587 53.643 52.037 0.031 0.000 0.628 290 A CB -0.842 18.181 19.000 0.039 0.000 0.814 290 A HN 0.480 nan 8.150 nan 0.000 0.444 291 Y N 1.442 121.742 120.300 -0.001 0.000 2.114 291 Y HA -0.196 4.354 4.550 -0.000 0.000 0.284 291 Y C 1.945 177.840 175.900 -0.009 0.000 1.143 291 Y CA 2.189 60.294 58.100 0.009 0.000 1.135 291 Y CB -0.272 38.206 38.460 0.030 0.000 0.980 291 Y HN 0.318 nan 8.280 nan 0.000 0.499 292 N N 0.489 119.155 118.700 -0.055 0.000 2.512 292 N HA -0.047 4.693 4.740 -0.000 0.000 0.183 292 N C 1.807 177.247 175.510 -0.117 0.000 1.073 292 N CA 0.912 53.862 53.050 -0.166 0.000 0.911 292 N CB -0.483 37.978 38.487 -0.044 0.000 0.964 292 N HN 0.523 nan 8.380 nan 0.000 0.447 293 A N 0.831 123.613 122.820 -0.064 0.000 2.024 293 A HA -0.157 4.163 4.320 -0.000 0.000 0.220 293 A C 2.254 179.804 177.584 -0.056 0.000 1.164 293 A CA 1.739 53.755 52.037 -0.035 0.000 0.643 293 A CB -0.655 18.336 19.000 -0.014 0.000 0.806 293 A HN 0.424 nan 8.150 nan 0.000 0.451 294 S N -1.301 114.337 115.700 -0.103 0.000 2.507 294 S HA 0.007 4.477 4.470 -0.000 0.000 0.235 294 S C 1.256 175.800 174.600 -0.093 0.000 0.988 294 S CA 1.347 59.487 58.200 -0.099 0.000 0.944 294 S CB -0.094 63.023 63.200 -0.140 0.000 0.762 294 S HN 0.302 nan 8.310 nan 0.000 0.526 295 V N 0.331 120.185 119.914 -0.100 0.000 3.251 295 V HA 0.218 4.338 4.120 -0.000 0.000 0.239 295 V C 1.251 177.315 176.094 -0.049 0.000 1.332 295 V CA 0.613 62.865 62.300 -0.080 0.000 1.224 295 V CB 1.000 32.757 31.823 -0.109 0.000 1.004 295 V HN 0.544 nan 8.190 nan 0.000 0.464 296 V N -1.858 118.034 119.914 -0.036 0.000 2.940 296 V HA 0.649 4.768 4.120 -0.000 0.000 0.366 296 V C 1.647 177.763 176.094 0.036 0.000 1.353 296 V CA 0.393 62.694 62.300 0.001 0.000 1.232 296 V CB -0.147 31.682 31.823 0.011 0.000 1.278 296 V HN 0.199 nan 8.190 nan 0.000 0.546 297 A N 1.762 124.593 122.820 0.020 0.000 1.917 297 A HA -0.036 4.283 4.320 -0.000 0.000 0.219 297 A C 2.269 179.888 177.584 0.059 0.000 1.182 297 A CA 2.450 54.508 52.037 0.035 0.000 0.633 297 A CB -1.120 17.889 19.000 0.015 0.000 0.819 297 A HN 0.884 nan 8.150 nan 0.000 0.448 298 G N -0.584 108.247 108.800 0.051 0.000 2.433 298 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.216 298 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.216 298 G C 1.745 176.713 174.900 0.113 0.000 1.186 298 G CA 0.919 46.058 45.100 0.064 0.000 0.779 298 G HN 0.601 nan 8.290 nan 0.000 0.543 299 R N -0.030 120.554 120.500 0.139 0.000 2.091 299 R HA 0.039 4.379 4.340 -0.000 0.000 0.238 299 R C 2.633 179.132 176.300 0.331 0.000 1.136 299 R CA 1.002 57.274 56.100 0.287 0.000 0.959 299 R CB -0.598 29.806 30.300 0.173 0.000 0.856 299 R HN 0.319 nan 8.270 nan 0.000 0.437 300 L N 1.033 122.402 121.223 0.245 0.000 2.127 300 L HA -0.210 4.129 4.340 -0.000 0.000 0.211 300 L C 2.685 179.667 176.870 0.186 0.000 1.089 300 L CA 1.414 56.415 54.840 0.267 0.000 0.757 300 L CB -0.491 41.691 42.059 0.205 0.000 0.899 300 L HN 0.243 nan 8.230 nan 0.000 0.434 301 K N 0.164 120.640 120.400 0.127 0.000 2.097 301 K HA -0.185 4.135 4.320 -0.000 0.000 0.205 301 K C 1.546 178.172 176.600 0.044 0.000 1.050 301 K CA 1.508 57.842 56.287 0.079 0.000 0.938 301 K CB 0.055 32.593 32.500 0.062 0.000 0.718 301 K HN 0.250 nan 8.250 nan 0.000 0.442 302 D N 0.486 120.918 120.400 0.054 0.000 2.144 302 D HA -0.140 4.500 4.640 -0.000 0.000 0.199 302 D C 1.936 178.125 176.300 -0.185 0.000 0.984 302 D CA 1.038 55.022 54.000 -0.028 0.000 0.834 302 D CB -0.122 40.711 40.800 0.054 0.000 0.955 302 D HN 0.068 nan 8.370 nan 0.000 0.465 303 V N 0.937 120.708 119.914 -0.238 0.000 2.358 303 V HA -0.106 4.013 4.120 -0.000 0.000 0.246 303 V C 2.578 178.564 176.094 -0.181 0.000 1.047 303 V CA 1.874 63.947 62.300 -0.377 0.000 1.035 303 V CB -1.008 30.474 31.823 -0.568 0.000 0.658 303 V HN 0.222 nan 8.190 nan 0.000 0.452 304 G N 0.030 108.814 108.800 -0.027 0.000 2.418 304 G HA2 -0.208 3.751 3.960 -0.000 0.000 0.217 304 G HA3 -0.208 3.751 3.960 -0.000 0.000 0.217 304 G C 1.685 176.574 174.900 -0.019 0.000 1.158 304 G CA 1.255 46.368 45.100 0.022 0.000 0.771 304 G HN 0.362 nan 8.290 nan 0.000 0.545 305 V N 1.636 121.530 119.914 -0.033 0.000 2.287 305 V HA -0.173 3.946 4.120 -0.000 0.000 0.248 305 V C 3.358 179.419 176.094 -0.055 0.000 1.053 305 V CA 2.135 64.414 62.300 -0.034 0.000 1.027 305 V CB -0.936 30.870 31.823 -0.030 0.000 0.646 305 V HN 0.482 nan 8.190 nan 0.000 0.447 306 A N -0.781 121.980 122.820 -0.098 0.000 1.978 306 A HA -0.226 4.094 4.320 -0.000 0.000 0.220 306 A C 2.135 179.669 177.584 -0.083 0.000 1.170 306 A CA 2.089 54.061 52.037 -0.109 0.000 0.636 306 A CB -0.554 18.337 19.000 -0.182 0.000 0.810 306 A HN 0.537 nan 8.150 nan 0.000 0.448 307 M N -1.197 118.356 119.600 -0.078 0.000 2.686 307 M HA 0.100 4.580 4.480 -0.000 0.000 0.246 307 M C 1.359 177.648 176.300 -0.018 0.000 1.096 307 M CA 0.863 56.138 55.300 -0.042 0.000 1.076 307 M CB -0.009 32.582 32.600 -0.015 0.000 1.504 307 M HN 0.668 nan 8.290 nan 0.000 0.524 308 G N 0.452 109.239 108.800 -0.022 0.000 2.157 308 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.239 308 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.239 308 G C -0.266 174.631 174.900 -0.005 0.000 0.982 308 G CA -0.539 44.554 45.100 -0.012 0.000 0.650 308 G HN 0.258 nan 8.290 nan 0.000 0.527 309 L N 1.340 122.563 121.223 -0.001 0.000 2.380 309 L HA 0.466 4.806 4.340 -0.000 0.000 0.273 309 L C 0.534 177.405 176.870 0.003 0.000 1.138 309 L CA -0.396 54.447 54.840 0.005 0.000 0.832 309 L CB 1.228 43.295 42.059 0.014 0.000 1.124 309 L HN 0.257 nan 8.230 nan 0.000 0.454 310 D N 4.085 124.487 120.400 0.004 0.000 2.470 310 D HA 0.214 4.854 4.640 -0.000 0.000 0.226 310 D C 0.712 177.016 176.300 0.006 0.000 1.196 310 D CA 0.169 54.171 54.000 0.003 0.000 0.979 310 D CB 0.047 40.849 40.800 0.003 0.000 1.059 310 D HN 0.487 nan 8.370 nan 0.000 0.515 311 I N -0.481 120.093 120.570 0.007 0.000 4.541 311 I HA 0.379 4.549 4.170 -0.000 0.000 0.337 311 I C 1.526 177.650 176.117 0.011 0.000 1.338 311 I CA -0.554 60.753 61.300 0.010 0.000 1.244 311 I CB 0.216 38.225 38.000 0.015 0.000 1.417 311 I HN 0.176 nan 8.210 nan 0.000 0.501 312 A N 2.252 125.076 122.820 0.008 0.000 2.032 312 A HA -0.185 4.135 4.320 -0.000 0.000 0.221 312 A C 1.826 179.416 177.584 0.009 0.000 1.165 312 A CA 2.132 54.174 52.037 0.008 0.000 0.645 312 A CB -0.674 18.329 19.000 0.005 0.000 0.807 312 A HN 0.610 nan 8.150 nan 0.000 0.453 313 N N -0.624 118.081 118.700 0.008 0.000 2.373 313 N HA 0.158 4.898 4.740 -0.000 0.000 0.181 313 N C 0.400 175.915 175.510 0.009 0.000 1.082 313 N CA 0.076 53.130 53.050 0.008 0.000 0.885 313 N CB -0.045 38.446 38.487 0.006 0.000 0.977 313 N HN 0.442 nan 8.380 nan 0.000 0.462 314 L N 0.483 121.713 121.223 0.011 0.000 2.476 314 L HA 0.199 4.538 4.340 -0.000 0.000 0.264 314 L C 1.443 178.321 176.870 0.013 0.000 1.224 314 L CA -0.458 54.389 54.840 0.011 0.000 0.821 314 L CB 0.201 42.267 42.059 0.013 0.000 1.101 314 L HN 0.032 nan 8.230 nan 0.000 0.488 315 G N -0.317 108.491 108.800 0.012 0.000 2.599 315 G HA2 0.048 4.008 3.960 -0.000 0.000 0.264 315 G HA3 0.048 4.008 3.960 -0.000 0.000 0.264 315 G C 0.335 175.245 174.900 0.017 0.000 1.200 315 G CA -0.395 44.712 45.100 0.013 0.000 0.896 315 G HN 0.730 nan 8.290 nan 0.000 0.536 316 D N -0.332 120.079 120.400 0.018 0.000 2.092 316 D HA -0.145 4.495 4.640 -0.000 0.000 0.193 316 D C 2.148 178.462 176.300 0.022 0.000 0.994 316 D CA 1.270 55.285 54.000 0.024 0.000 0.828 316 D CB -0.029 40.784 40.800 0.022 0.000 0.963 316 D HN 0.578 nan 8.370 nan 0.000 0.450 317 K N 0.863 121.272 120.400 0.015 0.000 2.032 317 K HA -0.187 4.133 4.320 -0.000 0.000 0.209 317 K C 1.916 178.524 176.600 0.013 0.000 1.048 317 K CA 1.420 57.714 56.287 0.012 0.000 0.927 317 K CB 0.060 32.564 32.500 0.007 0.000 0.712 317 K HN 0.128 nan 8.250 nan 0.000 0.441 318 E N -0.691 119.517 120.200 0.013 0.000 2.106 318 E HA -0.112 4.237 4.350 -0.000 0.000 0.192 318 E C 2.048 178.658 176.600 0.017 0.000 0.984 318 E CA 0.925 57.333 56.400 0.013 0.000 0.806 318 E CB -0.140 29.566 29.700 0.011 0.000 0.750 318 E HN 0.562 nan 8.360 nan 0.000 0.458 319 G N 1.530 110.343 108.800 0.022 0.000 2.421 319 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.216 319 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.216 319 G C 1.734 176.657 174.900 0.039 0.000 1.171 319 G CA 0.986 46.104 45.100 0.029 0.000 0.775 319 G HN 0.344 nan 8.290 nan 0.000 0.543 320 A N 0.680 123.525 122.820 0.042 0.000 1.908 320 A HA -0.057 4.262 4.320 -0.000 0.000 0.218 320 A C 2.253 179.854 177.584 0.029 0.000 1.181 320 A CA 2.041 54.107 52.037 0.049 0.000 0.627 320 A CB -0.343 18.682 19.000 0.042 0.000 0.818 320 A HN 0.313 nan 8.150 nan 0.000 0.445 321 E N -0.035 120.175 120.200 0.016 0.000 2.077 321 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 321 E C 2.382 178.984 176.600 0.004 0.000 0.989 321 E CA 1.244 57.646 56.400 0.004 0.000 0.800 321 E CB -0.689 29.013 29.700 0.004 0.000 0.746 321 E HN 0.584 nan 8.360 nan 0.000 0.452 322 A N 1.022 123.850 122.820 0.013 0.000 1.883 322 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 322 A C 2.496 180.093 177.584 0.022 0.000 1.186 322 A CA 2.287 54.333 52.037 0.015 0.000 0.624 322 A CB -1.047 17.964 19.000 0.019 0.000 0.822 322 A HN 0.262 nan 8.150 nan 0.000 0.444 323 T N 0.751 115.331 114.554 0.042 0.000 2.652 323 T HA -0.153 4.197 4.350 -0.000 0.000 0.267 323 T C 1.797 176.516 174.700 0.032 0.000 1.039 323 T CA 1.609 63.756 62.100 0.078 0.000 1.153 323 T CB -0.376 68.581 68.868 0.148 0.000 0.863 323 T HN 0.329 nan 8.240 nan 0.000 0.428 324 I N 1.449 122.006 120.570 -0.021 0.000 2.208 324 I HA -0.163 4.007 4.170 -0.000 0.000 0.245 324 I C 2.587 178.658 176.117 -0.076 0.000 1.097 324 I CA 1.429 62.673 61.300 -0.092 0.000 1.363 324 I CB -1.407 36.539 38.000 -0.091 0.000 1.051 324 I HN 0.249 nan 8.210 nan 0.000 0.413 325 Q N 1.264 121.040 119.800 -0.040 0.000 2.079 325 Q HA -0.064 4.276 4.340 -0.000 0.000 0.200 325 Q C 2.270 178.256 176.000 -0.024 0.000 0.974 325 Q CA 2.141 57.924 55.803 -0.034 0.000 0.840 325 Q CB -0.359 28.369 28.738 -0.018 0.000 0.898 325 Q HN 0.463 nan 8.270 nan 0.000 0.430 326 A N -0.622 122.196 122.820 -0.004 0.000 1.902 326 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 326 A C 2.276 179.864 177.584 0.007 0.000 1.181 326 A CA 1.644 53.688 52.037 0.012 0.000 0.623 326 A CB -0.839 18.183 19.000 0.038 0.000 0.818 326 A HN 0.265 nan 8.150 nan 0.000 0.443 327 V N 0.139 120.049 119.914 -0.007 0.000 2.343 327 V HA -0.280 3.840 4.120 -0.000 0.000 0.247 327 V C 2.663 178.722 176.094 -0.057 0.000 1.051 327 V CA 2.240 64.521 62.300 -0.031 0.000 1.036 327 V CB -0.814 30.932 31.823 -0.128 0.000 0.654 327 V HN 0.533 nan 8.190 nan 0.000 0.451 328 R N 0.002 120.456 120.500 -0.077 0.000 2.073 328 R HA -0.161 4.179 4.340 -0.000 0.000 0.234 328 R C 2.088 178.360 176.300 -0.047 0.000 1.134 328 R CA 1.802 57.855 56.100 -0.079 0.000 0.952 328 R CB -0.575 29.673 30.300 -0.086 0.000 0.850 328 R HN 0.562 nan 8.270 nan 0.000 0.433 329 D N 0.948 121.330 120.400 -0.031 0.000 2.117 329 D HA -0.151 4.489 4.640 -0.000 0.000 0.197 329 D C 1.947 178.239 176.300 -0.013 0.000 0.987 329 D CA 0.810 54.799 54.000 -0.018 0.000 0.829 329 D CB -0.249 40.544 40.800 -0.010 0.000 0.961 329 D HN 0.044 nan 8.370 nan 0.000 0.460 330 L N 1.455 122.673 121.223 -0.008 0.000 1.989 330 L HA -0.132 4.208 4.340 -0.000 0.000 0.211 330 L C 2.244 179.107 176.870 -0.010 0.000 1.071 330 L CA 2.001 56.840 54.840 -0.001 0.000 0.749 330 L CB -1.035 41.031 42.059 0.013 0.000 0.890 330 L HN -0.019 nan 8.230 nan 0.000 0.431 331 A N -0.489 122.318 122.820 -0.022 0.000 1.908 331 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 331 A C 2.454 180.022 177.584 -0.026 0.000 1.181 331 A CA 2.270 54.289 52.037 -0.030 0.000 0.627 331 A CB -1.278 17.693 19.000 -0.048 0.000 0.818 331 A HN 0.633 nan 8.150 nan 0.000 0.445 332 A N 0.196 123.001 122.820 -0.025 0.000 1.902 332 A HA -0.086 4.234 4.320 -0.000 0.000 0.217 332 A C 2.488 180.063 177.584 -0.015 0.000 1.181 332 A CA 2.309 54.334 52.037 -0.020 0.000 0.623 332 A CB -1.049 17.940 19.000 -0.019 0.000 0.818 332 A HN 1.140 nan 8.150 nan 0.000 0.443 333 S N 0.336 116.029 115.700 -0.012 0.000 2.469 333 S HA -0.096 4.373 4.470 -0.000 0.000 0.238 333 S C 1.442 176.037 174.600 -0.008 0.000 0.998 333 S CA 1.278 59.474 58.200 -0.008 0.000 0.957 333 S CB -0.736 62.462 63.200 -0.004 0.000 0.764 333 S HN 0.925 nan 8.310 nan 0.000 0.514 334 I N -3.716 116.848 120.570 -0.010 0.000 4.025 334 I HA 0.595 4.765 4.170 -0.000 0.000 0.336 334 I C 1.132 177.240 176.117 -0.015 0.000 1.390 334 I CA -0.046 61.248 61.300 -0.010 0.000 1.099 334 I CB -0.130 37.865 38.000 -0.008 0.000 1.049 334 I HN 0.297 nan 8.210 nan 0.000 0.394 335 G N 2.448 111.238 108.800 -0.016 0.000 2.149 335 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.235 335 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.235 335 G C -0.026 174.860 174.900 -0.023 0.000 1.018 335 G CA -0.252 44.837 45.100 -0.019 0.000 0.728 335 G HN 0.320 nan 8.290 nan 0.000 0.508 336 I N 2.002 122.557 120.570 -0.027 0.000 2.556 336 I HA 0.187 4.357 4.170 -0.000 0.000 0.284 336 I C -0.881 175.217 176.117 -0.032 0.000 1.114 336 I CA -2.432 58.848 61.300 -0.033 0.000 1.418 336 I CB 0.030 38.007 38.000 -0.039 0.000 1.394 336 I HN 0.064 nan 8.210 nan 0.000 0.552 337 P HA -0.038 nan 4.420 nan 0.000 0.263 337 P C 0.416 177.698 177.300 -0.030 0.000 1.175 337 P CA -0.051 63.028 63.100 -0.035 0.000 0.761 337 P CB 0.581 32.254 31.700 -0.045 0.000 0.794 338 A N 3.475 126.281 122.820 -0.022 0.000 1.972 338 A HA -0.145 4.174 4.320 -0.000 0.000 0.219 338 A C 0.901 178.488 177.584 0.005 0.000 1.169 338 A CA 1.796 53.828 52.037 -0.008 0.000 0.635 338 A CB -0.835 18.163 19.000 -0.003 0.000 0.810 338 A HN 0.866 nan 8.150 nan 0.000 0.446 339 N N -4.149 114.538 118.700 -0.023 0.000 3.179 339 N HA 0.322 5.061 4.740 -0.000 0.000 0.250 339 N C -0.097 175.331 175.510 -0.137 0.000 1.507 339 N CA -0.608 52.416 53.050 -0.043 0.000 0.883 339 N CB 0.090 38.568 38.487 -0.015 0.000 1.435 339 N HN -0.132 nan 8.380 nan 0.000 0.532 340 L N -0.514 120.548 121.223 -0.268 0.000 2.275 340 L HA -0.052 4.288 4.340 -0.000 0.000 0.215 340 L C 1.472 178.054 176.870 -0.480 0.000 1.119 340 L CA 1.316 55.878 54.840 -0.463 0.000 0.790 340 L CB -0.748 40.816 42.059 -0.825 0.000 0.919 340 L HN 0.713 nan 8.230 nan 0.000 0.443 341 T N -0.365 113.997 114.554 -0.320 0.000 2.674 341 T HA -0.190 4.160 4.350 -0.000 0.000 0.265 341 T C 1.693 176.325 174.700 -0.113 0.000 1.039 341 T CA 1.472 63.502 62.100 -0.116 0.000 1.150 341 T CB -0.155 68.740 68.868 0.045 0.000 0.864 341 T HN 0.439 nan 8.240 nan 0.000 0.427 342 E N 0.782 120.924 120.200 -0.096 0.000 2.153 342 E HA -0.045 4.305 4.350 -0.000 0.000 0.194 342 E C 2.163 178.701 176.600 -0.103 0.000 0.988 342 E CA 0.493 56.847 56.400 -0.076 0.000 0.811 342 E CB -0.164 29.503 29.700 -0.055 0.000 0.746 342 E HN 0.260 nan 8.360 nan 0.000 0.466 343 L N -0.371 120.764 121.223 -0.147 0.000 2.083 343 L HA -0.120 4.220 4.340 -0.000 0.000 0.209 343 L C 1.821 178.573 176.870 -0.196 0.000 1.083 343 L CA 2.174 56.920 54.840 -0.155 0.000 0.752 343 L CB -0.882 41.067 42.059 -0.183 0.000 0.899 343 L HN 0.463 nan 8.230 nan 0.000 0.433 344 G N -2.030 106.617 108.800 -0.255 0.000 2.205 344 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.180 344 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.180 344 G C 0.523 175.091 174.900 -0.553 0.000 1.004 344 G CA 0.105 45.026 45.100 -0.299 0.000 0.670 344 G HN 0.630 nan 8.290 nan 0.000 0.496 345 A N 0.233 122.677 122.820 -0.627 0.000 2.448 345 A HA 0.593 4.913 4.320 -0.000 0.000 0.239 345 A C 0.353 177.828 177.584 -0.180 0.000 1.080 345 A CA 0.522 52.121 52.037 -0.730 0.000 0.779 345 A CB 0.413 19.089 19.000 -0.539 0.000 1.026 345 A HN 0.235 nan 8.150 nan 0.000 0.499 346 K N 1.176 121.650 120.400 0.124 0.000 2.345 346 K HA 0.291 4.611 4.320 -0.000 0.000 0.255 346 K C 0.263 177.025 176.600 0.271 0.000 0.934 346 K CA -0.689 55.753 56.287 0.259 0.000 0.801 346 K CB 1.856 34.458 32.500 0.170 0.000 1.137 346 K HN 0.718 nan 8.250 nan 0.000 0.424 347 K N 1.250 121.643 120.400 -0.012 0.000 2.103 347 K HA -0.193 4.127 4.320 -0.000 0.000 0.207 347 K C 0.970 177.478 176.600 -0.152 0.000 1.048 347 K CA 1.689 57.770 56.287 -0.343 0.000 0.930 347 K CB 0.171 32.360 32.500 -0.519 0.000 0.716 347 K HN 0.447 nan 8.250 nan 0.000 0.444 348 E N 0.998 121.151 120.200 -0.079 0.000 2.273 348 E HA -0.190 4.160 4.350 -0.000 0.000 0.198 348 E C 0.810 177.359 176.600 -0.085 0.000 1.002 348 E CA 1.593 57.955 56.400 -0.064 0.000 0.828 348 E CB -0.133 29.554 29.700 -0.021 0.000 0.747 348 E HN 0.426 nan 8.360 nan 0.000 0.491 349 D N -1.077 119.262 120.400 -0.102 0.000 2.360 349 D HA 0.009 4.649 4.640 -0.000 0.000 0.210 349 D C 1.431 177.546 176.300 -0.309 0.000 1.047 349 D CA 0.030 53.879 54.000 -0.252 0.000 0.854 349 D CB 0.308 40.847 40.800 -0.435 0.000 0.936 349 D HN -0.038 nan 8.370 nan 0.000 0.514 350 V N 1.749 121.529 119.914 -0.223 0.000 2.250 350 V HA -0.234 3.886 4.120 -0.000 0.000 0.250 350 V C -0.544 175.431 176.094 -0.199 0.000 1.060 350 V CA 1.923 64.070 62.300 -0.256 0.000 1.030 350 V CB -1.422 30.324 31.823 -0.128 0.000 0.643 350 V HN 0.200 nan 8.190 nan 0.000 0.445 351 P HA -0.171 nan 4.420 nan 0.000 0.216 351 P C 1.958 179.215 177.300 -0.073 0.000 1.150 351 P CA 1.465 64.520 63.100 -0.074 0.000 0.843 351 P CB -0.016 31.648 31.700 -0.061 0.000 0.787 352 L N -1.339 119.803 121.223 -0.134 0.000 2.044 352 L HA -0.104 4.236 4.340 -0.000 0.000 0.205 352 L C 2.174 178.967 176.870 -0.128 0.000 1.075 352 L CA 1.358 56.129 54.840 -0.114 0.000 0.747 352 L CB -0.646 41.278 42.059 -0.226 0.000 0.903 352 L HN -0.103 nan 8.230 nan 0.000 0.435 353 L N -0.011 121.016 121.223 -0.326 0.000 2.012 353 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 353 L C 2.876 179.717 176.870 -0.048 0.000 1.073 353 L CA 1.315 55.936 54.840 -0.364 0.000 0.748 353 L CB -0.963 40.578 42.059 -0.863 0.000 0.891 353 L HN 0.354 nan 8.230 nan 0.000 0.431 354 A N -0.054 122.771 122.820 0.008 0.000 1.902 354 A HA -0.289 4.031 4.320 -0.000 0.000 0.217 354 A C 1.948 179.588 177.584 0.093 0.000 1.181 354 A CA 2.100 54.264 52.037 0.211 0.000 0.623 354 A CB -0.689 18.411 19.000 0.167 0.000 0.818 354 A HN 0.460 nan 8.150 nan 0.000 0.443 355 D N -1.146 119.295 120.400 0.068 0.000 2.092 355 D HA -0.208 4.432 4.640 -0.000 0.000 0.193 355 D C 1.665 177.980 176.300 0.025 0.000 0.994 355 D CA 1.854 55.879 54.000 0.043 0.000 0.828 355 D CB -0.229 40.608 40.800 0.062 0.000 0.963 355 D HN 0.604 nan 8.370 nan 0.000 0.450 356 H N -0.762 118.305 119.070 -0.005 0.000 2.462 356 H HA 0.254 4.810 4.556 -0.000 0.000 0.292 356 H C 1.904 177.253 175.328 0.035 0.000 1.049 356 H CA 1.073 57.132 56.048 0.018 0.000 1.334 356 H CB -0.289 29.486 29.762 0.023 0.000 1.404 356 H HN 0.224 nan 8.280 nan 0.000 0.544 357 A N 0.615 123.527 122.820 0.153 0.000 1.902 357 A HA -0.126 4.193 4.320 -0.000 0.000 0.217 357 A C 2.202 179.769 177.584 -0.028 0.000 1.181 357 A CA 1.251 53.337 52.037 0.081 0.000 0.623 357 A CB -0.764 18.285 19.000 0.082 0.000 0.818 357 A HN 0.378 nan 8.150 nan 0.000 0.443 358 L N -1.044 120.142 121.223 -0.063 0.000 2.362 358 L HA -0.116 4.224 4.340 -0.000 0.000 0.219 358 L C 2.054 178.919 176.870 -0.008 0.000 1.134 358 L CA 1.127 55.924 54.840 -0.072 0.000 0.807 358 L CB -0.229 41.794 42.059 -0.061 0.000 0.927 358 L HN 0.371 nan 8.230 nan 0.000 0.447 359 K N -0.900 119.495 120.400 -0.009 0.000 2.426 359 K HA 0.010 4.330 4.320 -0.000 0.000 0.193 359 K C 0.498 177.122 176.600 0.040 0.000 1.028 359 K CA -0.108 56.174 56.287 -0.009 0.000 1.047 359 K CB 0.095 32.543 32.500 -0.086 0.000 0.821 359 K HN 0.214 nan 8.250 nan 0.000 0.513 360 D N 0.460 120.904 120.400 0.073 0.000 2.414 360 D HA 0.027 4.667 4.640 -0.000 0.000 0.242 360 D C 0.842 177.203 176.300 0.101 0.000 1.129 360 D CA -0.024 54.046 54.000 0.115 0.000 0.885 360 D CB 1.381 42.280 40.800 0.164 0.000 1.198 360 D HN 0.120 nan 8.370 nan 0.000 0.437 361 A N 3.370 126.245 122.820 0.092 0.000 2.024 361 A HA -0.184 4.136 4.320 -0.000 0.000 0.220 361 A C 2.336 179.966 177.584 0.076 0.000 1.164 361 A CA 1.036 53.113 52.037 0.068 0.000 0.643 361 A CB -0.515 18.506 19.000 0.036 0.000 0.806 361 A HN 0.784 nan 8.150 nan 0.000 0.451 362 C N -1.162 118.195 119.300 0.094 0.000 2.446 362 C HA 0.149 4.609 4.460 -0.000 0.000 0.279 362 C C 3.217 178.297 174.990 0.150 0.000 1.366 362 C CA 0.366 59.440 59.018 0.094 0.000 1.763 362 C CB -1.326 26.465 27.740 0.085 0.000 1.929 362 C HN 0.723 nan 8.230 nan 0.000 0.509 363 A N 0.625 123.556 122.820 0.185 0.000 1.940 363 A HA -0.190 4.130 4.320 -0.000 0.000 0.219 363 A C 2.016 179.769 177.584 0.281 0.000 1.176 363 A CA 1.670 53.896 52.037 0.316 0.000 0.631 363 A CB -0.625 18.504 19.000 0.213 0.000 0.814 363 A HN 0.508 nan 8.150 nan 0.000 0.446 364 L N 0.604 121.927 121.223 0.167 0.000 2.079 364 L HA -0.139 4.201 4.340 -0.000 0.000 0.210 364 L C 2.343 179.264 176.870 0.086 0.000 1.081 364 L CA 2.766 57.677 54.840 0.120 0.000 0.752 364 L CB -0.749 41.364 42.059 0.090 0.000 0.896 364 L HN 0.537 nan 8.230 nan 0.000 0.433 365 T N -3.393 111.210 114.554 0.082 0.000 3.107 365 T HA 0.100 4.449 4.350 -0.000 0.000 0.249 365 T C 0.818 175.525 174.700 0.012 0.000 1.096 365 T CA -0.202 61.928 62.100 0.051 0.000 1.012 365 T CB -0.974 67.935 68.868 0.068 0.000 0.977 365 T HN 0.305 nan 8.240 nan 0.000 0.527 366 N N 3.307 121.992 118.700 -0.025 0.000 2.458 366 N HA 0.104 4.844 4.740 -0.000 0.000 0.258 366 N C -1.025 174.389 175.510 -0.160 0.000 1.219 366 N CA -1.580 51.371 53.050 -0.165 0.000 0.902 366 N CB 0.980 39.120 38.487 -0.578 0.000 1.076 366 N HN -0.013 nan 8.380 nan 0.000 0.455 367 P HA -0.172 nan 4.420 nan 0.000 0.223 367 P C -0.362 176.853 177.300 -0.142 0.000 1.144 367 P CA 1.202 64.238 63.100 -0.107 0.000 0.783 367 P CB 0.260 31.912 31.700 -0.081 0.000 0.771 368 R N 0.163 120.530 120.500 -0.222 0.000 2.513 368 R HA 0.250 4.590 4.340 -0.000 0.000 0.301 368 R C -0.600 175.591 176.300 -0.182 0.000 0.968 368 R CA -0.565 55.407 56.100 -0.214 0.000 0.872 368 R CB 1.139 31.235 30.300 -0.340 0.000 1.177 368 R HN -0.193 nan 8.270 nan 0.000 0.444 369 Q N 2.519 122.300 119.800 -0.033 0.000 2.360 369 Q HA 0.326 4.666 4.340 -0.000 0.000 0.254 369 Q C -0.229 175.892 176.000 0.202 0.000 0.975 369 Q CA -0.286 55.581 55.803 0.107 0.000 0.912 369 Q CB 1.940 30.728 28.738 0.084 0.000 1.212 369 Q HN 0.868 nan 8.270 nan 0.000 0.452 370 G N 1.946 110.981 108.800 0.391 0.000 2.705 370 G HA2 0.571 4.531 3.960 -0.000 0.000 0.299 370 G HA3 0.571 4.531 3.960 -0.000 0.000 0.299 370 G C -0.727 174.305 174.900 0.220 0.000 1.315 370 G CA -0.629 44.678 45.100 0.345 0.000 1.045 370 G HN 0.583 nan 8.290 nan 0.000 0.517 371 D N -2.338 118.150 120.400 0.146 0.000 2.449 371 D HA 0.267 4.907 4.640 -0.000 0.000 0.250 371 D C 1.108 177.433 176.300 0.042 0.000 1.050 371 D CA -0.768 53.281 54.000 0.082 0.000 1.024 371 D CB 1.082 41.921 40.800 0.066 0.000 1.218 371 D HN 0.182 nan 8.370 nan 0.000 0.566 372 Q N -0.134 119.680 119.800 0.023 0.000 2.217 372 Q HA -0.228 4.112 4.340 -0.000 0.000 0.209 372 Q C 1.303 177.312 176.000 0.014 0.000 0.988 372 Q CA 1.758 57.566 55.803 0.009 0.000 0.878 372 Q CB -0.035 28.707 28.738 0.007 0.000 0.909 372 Q HN 0.544 nan 8.270 nan 0.000 0.424 373 K N -0.249 120.164 120.400 0.022 0.000 2.116 373 K HA -0.065 4.255 4.320 -0.000 0.000 0.203 373 K C 2.061 178.675 176.600 0.023 0.000 1.052 373 K CA 0.917 57.217 56.287 0.022 0.000 0.952 373 K CB 0.038 32.552 32.500 0.024 0.000 0.729 373 K HN 0.244 nan 8.250 nan 0.000 0.446 374 E N 0.599 120.821 120.200 0.037 0.000 2.106 374 E HA -0.138 4.212 4.350 -0.000 0.000 0.192 374 E C 1.961 178.523 176.600 -0.063 0.000 0.984 374 E CA 1.039 57.461 56.400 0.036 0.000 0.806 374 E CB 0.087 29.866 29.700 0.132 0.000 0.750 374 E HN 0.021 nan 8.360 nan 0.000 0.458 375 V N 1.606 121.470 119.914 -0.084 0.000 2.515 375 V HA -0.222 3.898 4.120 -0.000 0.000 0.250 375 V C 1.909 177.994 176.094 -0.015 0.000 1.058 375 V CA 1.672 63.871 62.300 -0.168 0.000 1.064 375 V CB -0.448 31.261 31.823 -0.191 0.000 0.675 375 V HN 0.233 nan 8.190 nan 0.000 0.461 376 E N 0.063 120.297 120.200 0.056 0.000 2.150 376 E HA -0.216 4.133 4.350 -0.000 0.000 0.193 376 E C 2.193 178.846 176.600 0.088 0.000 0.985 376 E CA 1.285 57.757 56.400 0.120 0.000 0.814 376 E CB -0.101 29.627 29.700 0.047 0.000 0.752 376 E HN 0.714 nan 8.360 nan 0.000 0.466 377 E N 0.991 121.204 120.200 0.021 0.000 2.051 377 E HA -0.166 4.183 4.350 -0.000 0.000 0.192 377 E C 2.277 178.867 176.600 -0.016 0.000 0.991 377 E CA 0.709 57.112 56.400 0.005 0.000 0.799 377 E CB -0.128 29.574 29.700 0.004 0.000 0.748 377 E HN 0.209 nan 8.360 nan 0.000 0.449 378 L N 0.179 121.341 121.223 -0.101 0.000 1.990 378 L HA -0.235 4.105 4.340 -0.000 0.000 0.213 378 L C 2.480 179.273 176.870 -0.129 0.000 1.072 378 L CA 1.273 56.001 54.840 -0.187 0.000 0.755 378 L CB -0.439 41.385 42.059 -0.391 0.000 0.889 378 L HN 0.109 nan 8.230 nan 0.000 0.432 379 F N 0.052 119.961 119.950 -0.068 0.000 2.065 379 F HA -0.272 4.255 4.527 -0.000 0.000 0.298 379 F C 2.380 178.263 175.800 0.139 0.000 1.112 379 F CA 1.525 59.531 58.000 0.009 0.000 1.212 379 F CB -0.645 38.386 39.000 0.051 0.000 0.975 379 F HN -0.049 nan 8.300 nan 0.000 0.476 380 L N -0.405 121.001 121.223 0.305 0.000 2.275 380 L HA -0.177 4.163 4.340 -0.000 0.000 0.215 380 L C 2.360 179.314 176.870 0.139 0.000 1.119 380 L CA 1.344 56.300 54.840 0.194 0.000 0.790 380 L CB -0.880 41.162 42.059 -0.029 0.000 0.919 380 L HN 0.236 nan 8.230 nan 0.000 0.443 381 S N -0.484 115.226 115.700 0.018 0.000 2.555 381 S HA 0.027 4.497 4.470 -0.000 0.000 0.230 381 S C 1.667 176.085 174.600 -0.304 0.000 0.978 381 S CA 0.529 58.678 58.200 -0.085 0.000 0.934 381 S CB 0.029 63.179 63.200 -0.083 0.000 0.766 381 S HN 0.321 nan 8.310 nan 0.000 0.533 382 A N -0.196 122.440 122.820 -0.307 0.000 2.348 382 A HA 0.553 4.872 4.320 -0.000 0.000 0.224 382 A C 0.300 177.809 177.584 -0.126 0.000 1.227 382 A CA -0.555 51.194 52.037 -0.480 0.000 0.885 382 A CB -0.269 18.463 19.000 -0.447 0.000 0.933 382 A HN 0.413 nan 8.150 nan 0.000 0.506 383 F N 0.000 119.886 119.950 -0.107 0.000 2.286 383 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 383 F CA 0.000 57.968 58.000 -0.054 0.000 1.383 383 F CB 0.000 38.972 39.000 -0.046 0.000 1.145 383 F HN 0.000 nan 8.300 nan 0.000 0.574