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 3ot9_1_A DATA FIRST_RESID 2 DATA SEQUENCE NKYKRIFLVV MDSVGIGEAP DAEQFGDLGS DTIGHIAEHM NGLQMPNMVK DATA SEQUENCE LGLGNIREMK GISKVEKPLG YYTKMQEKST GKDXMTGHWE IMGLYIDTPF DATA SEQUENCE QVFPEGFPKE LLDELEEKTG RKIIGNKPAS GTEILDELGQ EQMETGSLIV DATA SEQUENCE YTSADSVLQI AAHEEVVPLD ELYKICKIAR ELTLDEKYMV GRVIARPFVG DATA SEQUENCE EPGNFTRTPN RHDYALKPFG RTVMNELKDS DYDVIAIGKI SDIYDGEGVT DATA SEQUENCE ESLRTKSNMD GMDKLVDTLN MDFTGLSFLN LVDFDALFGH RRDPQGYGEA DATA SEQUENCE LQEYDARLPE VFAKLKEDDL LLITADHGND PIHPGTDHTR EYVPLLAYSP DATA SEQUENCE SMKEGGQELP LRQTFADIGA TVAENFGVKM PEYGTSFLNE L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.396 175.510 -0.190 0.000 1.280 2 N CA 0.000 52.991 53.050 -0.098 0.000 0.885 2 N CB 0.000 38.469 38.487 -0.030 0.000 1.341 3 K N 0.516 120.732 120.400 -0.306 0.000 2.025 3 K HA 0.025 4.474 4.320 0.215 0.000 0.207 3 K C -0.412 175.766 176.600 -0.704 0.000 1.049 3 K CA 1.509 57.489 56.287 -0.512 0.000 0.933 3 K CB 0.110 32.254 32.500 -0.594 0.000 0.714 3 K HN 0.529 nan 8.250 nan 0.000 0.438 4 Y N -0.040 120.113 120.300 -0.245 0.000 2.409 4 Y HA 0.216 4.899 4.550 0.222 0.000 0.343 4 Y C 0.765 176.563 175.900 -0.170 0.000 0.973 4 Y CA -0.866 57.113 58.100 -0.201 0.000 1.064 4 Y CB 1.905 40.236 38.460 -0.216 0.000 1.207 4 Y HN -0.188 nan 8.280 nan 0.000 0.452 5 K N 1.941 122.409 120.400 0.113 0.000 2.116 5 K HA 0.168 4.617 4.320 0.215 0.000 0.203 5 K C -0.216 176.505 176.600 0.202 0.000 1.052 5 K CA 0.972 57.351 56.287 0.153 0.000 0.952 5 K CB 0.354 32.889 32.500 0.057 0.000 0.729 5 K HN 0.665 nan 8.250 nan 0.000 0.446 6 R N 0.538 121.092 120.500 0.090 0.000 2.628 6 R HA 0.428 4.897 4.340 0.215 0.000 0.288 6 R C -1.064 175.231 176.300 -0.009 0.000 0.980 6 R CA -0.593 55.464 56.100 -0.071 0.000 0.891 6 R CB 2.039 32.020 30.300 -0.531 0.000 1.188 6 R HN 0.016 nan 8.270 nan 0.000 0.450 7 I N 3.009 123.581 120.570 0.003 0.000 2.406 7 I HA 0.357 4.655 4.170 0.215 0.000 0.290 7 I C -0.862 175.146 176.117 -0.182 0.000 0.999 7 I CA -0.695 60.581 61.300 -0.040 0.000 1.124 7 I CB 1.307 39.321 38.000 0.024 0.000 1.289 7 I HN 0.412 nan 8.210 nan 0.000 0.441 8 F N 6.995 127.022 119.950 0.127 0.000 2.332 8 F HA 0.391 5.041 4.527 0.205 0.000 0.368 8 F C -0.242 175.620 175.800 0.104 0.000 1.110 8 F CA -0.700 57.394 58.000 0.157 0.000 1.087 8 F CB 1.273 40.380 39.000 0.177 0.000 1.235 8 F HN 0.229 nan 8.300 nan 0.000 0.470 9 L N 5.484 126.819 121.223 0.187 0.000 2.287 9 L HA 0.702 5.170 4.340 0.215 0.000 0.287 9 L C -1.087 175.937 176.870 0.258 0.000 1.022 9 L CA -0.596 54.297 54.840 0.089 0.000 0.814 9 L CB 1.277 43.173 42.059 -0.271 0.000 1.217 9 L HN 0.304 nan 8.230 nan 0.000 0.420 10 V N 6.221 126.282 119.914 0.245 0.000 2.357 10 V HA 0.421 4.670 4.120 0.215 0.000 0.284 10 V C -0.280 175.940 176.094 0.210 0.000 1.018 10 V CA -0.697 61.765 62.300 0.270 0.000 0.841 10 V CB 1.716 33.696 31.823 0.262 0.000 0.991 10 V HN 0.507 nan 8.190 nan 0.000 0.437 11 V N 6.756 126.821 119.914 0.251 0.000 2.364 11 V HA 0.358 4.606 4.120 0.215 0.000 0.272 11 V C 0.308 176.455 176.094 0.089 0.000 1.036 11 V CA -0.302 62.082 62.300 0.140 0.000 0.880 11 V CB 1.341 33.272 31.823 0.179 0.000 0.991 11 V HN 0.844 nan 8.190 nan 0.000 0.460 12 M N 4.443 124.040 119.600 -0.006 0.000 2.319 12 M HA 0.252 4.861 4.480 0.215 0.000 0.343 12 M C 0.163 176.466 176.300 0.004 0.000 1.364 12 M CA -0.081 55.219 55.300 0.001 0.000 1.292 12 M CB 0.043 32.468 32.600 -0.293 0.000 1.432 12 M HN 0.526 nan 8.290 nan 0.000 0.448 13 D N 2.926 123.406 120.400 0.133 0.000 2.434 13 D HA -0.025 4.744 4.640 0.215 0.000 0.252 13 D C 0.680 176.919 176.300 -0.102 0.000 1.185 13 D CA 1.208 55.205 54.000 -0.005 0.000 0.886 13 D CB 0.681 41.520 40.800 0.065 0.000 1.148 13 D HN 0.958 nan 8.370 nan 0.000 0.483 14 S N 1.151 116.581 115.700 -0.449 0.000 2.931 14 S HA -0.197 4.401 4.470 0.215 0.000 0.271 14 S C 0.183 174.679 174.600 -0.173 0.000 1.309 14 S CA 0.651 58.575 58.200 -0.460 0.000 1.181 14 S CB -1.999 61.103 63.200 -0.162 0.000 1.435 14 S HN 0.272 nan 8.310 nan 0.000 0.670 15 V N 2.849 122.646 119.914 -0.195 0.000 2.149 15 V HA 0.583 4.832 4.120 0.215 0.000 0.245 15 V C 1.466 177.443 176.094 -0.194 0.000 1.349 15 V CA 0.154 62.332 62.300 -0.203 0.000 1.289 15 V CB -0.532 31.085 31.823 -0.344 0.000 1.401 15 V HN 0.724 nan 8.190 nan 0.000 0.501 16 G N 2.133 110.837 108.800 -0.161 0.000 2.539 16 G HA2 0.487 4.575 3.960 0.215 0.000 0.258 16 G HA3 0.487 4.575 3.960 0.215 0.000 0.258 16 G C 0.114 174.949 174.900 -0.108 0.000 1.202 16 G CA -0.443 44.589 45.100 -0.113 0.000 0.851 16 G HN 0.616 nan 8.290 nan 0.000 0.556 17 I N 0.757 121.300 120.570 -0.046 0.000 3.569 17 I HA 0.493 4.792 4.170 0.215 0.000 0.334 17 I C 0.550 176.670 176.117 0.005 0.000 1.570 17 I CA 0.512 61.786 61.300 -0.044 0.000 1.082 17 I CB -0.284 37.690 38.000 -0.044 0.000 1.323 17 I HN 0.941 nan 8.210 nan 0.000 0.489 18 G N 1.697 110.499 108.800 0.002 0.000 2.528 18 G HA2 -0.090 3.999 3.960 0.215 0.000 0.681 18 G HA3 -0.090 3.999 3.960 0.215 0.000 0.681 18 G C -0.656 174.278 174.900 0.057 0.000 1.340 18 G CA -0.534 44.578 45.100 0.019 0.000 0.855 18 G HN 0.491 nan 8.290 nan 0.000 0.649 19 E N 0.763 120.961 120.200 -0.003 0.000 2.568 19 E HA 0.395 4.874 4.350 0.215 0.000 0.262 19 E C 0.818 177.332 176.600 -0.142 0.000 0.961 19 E CA 0.321 56.688 56.400 -0.056 0.000 0.945 19 E CB 0.802 30.491 29.700 -0.018 0.000 0.924 19 E HN 1.616 nan 8.360 nan 0.000 0.467 20 A N 4.261 126.891 122.820 -0.316 0.000 2.313 20 A HA 0.258 4.707 4.320 0.215 0.000 0.261 20 A C -1.480 175.929 177.584 -0.291 0.000 1.090 20 A CA -1.326 50.354 52.037 -0.595 0.000 0.807 20 A CB 0.019 18.715 19.000 -0.506 0.000 1.055 20 A HN 0.655 nan 8.150 nan 0.000 0.492 21 P HA -0.122 nan 4.420 nan 0.000 0.219 21 P C 0.128 177.421 177.300 -0.012 0.000 1.146 21 P CA 1.708 64.774 63.100 -0.057 0.000 0.808 21 P CB 0.046 31.739 31.700 -0.011 0.000 0.779 22 D N -2.001 118.393 120.400 -0.010 0.000 2.463 22 D HA 0.198 4.966 4.640 0.215 0.000 0.224 22 D C 1.363 177.784 176.300 0.201 0.000 1.174 22 D CA -0.308 53.750 54.000 0.097 0.000 0.829 22 D CB -0.736 40.151 40.800 0.146 0.000 0.993 22 D HN -0.008 nan 8.370 nan 0.000 0.497 23 A N 1.012 123.885 122.820 0.088 0.000 1.978 23 A HA -0.256 4.192 4.320 0.215 0.000 0.220 23 A C 2.103 179.813 177.584 0.209 0.000 1.170 23 A CA 1.626 53.731 52.037 0.114 0.000 0.636 23 A CB -0.649 18.354 19.000 0.006 0.000 0.810 23 A HN 0.369 nan 8.150 nan 0.000 0.448 24 E N -0.264 120.020 120.200 0.141 0.000 2.085 24 E HA -0.294 4.185 4.350 0.215 0.000 0.194 24 E C 2.084 178.741 176.600 0.096 0.000 0.994 24 E CA 1.516 57.980 56.400 0.107 0.000 0.801 24 E CB -0.216 29.523 29.700 0.065 0.000 0.743 24 E HN 0.750 nan 8.360 nan 0.000 0.453 25 Q N -0.935 118.909 119.800 0.074 0.000 2.217 25 Q HA -0.190 4.279 4.340 0.215 0.000 0.209 25 Q C 1.377 177.260 176.000 -0.196 0.000 0.988 25 Q CA 1.750 57.492 55.803 -0.102 0.000 0.878 25 Q CB -0.108 28.486 28.738 -0.241 0.000 0.909 25 Q HN 0.378 nan 8.270 nan 0.000 0.424 26 F N -1.606 118.343 119.950 -0.001 0.000 2.695 26 F HA 0.276 4.934 4.527 0.218 0.000 0.303 26 F C 1.281 177.101 175.800 0.034 0.000 1.091 26 F CA 0.233 58.235 58.000 0.004 0.000 1.300 26 F CB 0.865 39.861 39.000 -0.005 0.000 1.071 26 F HN 0.046 nan 8.300 nan 0.000 0.578 27 G N 0.957 109.872 108.800 0.193 0.000 2.246 27 G HA2 -0.276 3.813 3.960 0.215 0.000 0.273 27 G HA3 -0.276 3.813 3.960 0.215 0.000 0.273 27 G C 0.147 175.201 174.900 0.257 0.000 1.055 27 G CA 0.467 45.669 45.100 0.171 0.000 0.851 27 G HN 0.349 nan 8.290 nan 0.000 0.500 28 D N -0.228 120.310 120.400 0.229 0.000 2.501 28 D HA 0.186 4.954 4.640 0.215 0.000 0.224 28 D C 1.542 177.928 176.300 0.144 0.000 1.202 28 D CA -0.272 53.829 54.000 0.167 0.000 0.829 28 D CB 0.233 41.033 40.800 0.000 0.000 1.023 28 D HN 0.490 nan 8.370 nan 0.000 0.499 29 L N 0.176 121.495 121.223 0.160 0.000 2.525 29 L HA 0.181 4.650 4.340 0.215 0.000 0.278 29 L C 1.735 178.701 176.870 0.159 0.000 1.218 29 L CA 0.808 55.721 54.840 0.123 0.000 0.878 29 L CB 0.399 42.517 42.059 0.098 0.000 1.127 29 L HN 0.299 nan 8.230 nan 0.000 0.492 30 G N 1.535 110.411 108.800 0.127 0.000 2.199 30 G HA2 -0.303 3.786 3.960 0.215 0.000 0.254 30 G HA3 -0.303 3.786 3.960 0.215 0.000 0.254 30 G C 0.339 175.365 174.900 0.211 0.000 0.982 30 G CA 0.253 45.453 45.100 0.167 0.000 0.632 30 G HN 0.787 nan 8.290 nan 0.000 0.529 31 S N -0.047 115.730 115.700 0.128 0.000 2.572 31 S HA 0.495 5.094 4.470 0.215 0.000 0.279 31 S C -0.246 174.314 174.600 -0.067 0.000 1.341 31 S CA 0.594 58.818 58.200 0.041 0.000 1.043 31 S CB 2.119 65.212 63.200 -0.177 0.000 0.887 31 S HN 0.746 nan 8.310 nan 0.000 0.516 32 D N 0.846 121.154 120.400 -0.153 0.000 2.492 32 D HA 0.193 4.962 4.640 0.215 0.000 0.229 32 D C 0.635 176.761 176.300 -0.291 0.000 1.345 32 D CA -0.340 53.462 54.000 -0.330 0.000 0.912 32 D CB 0.383 40.780 40.800 -0.672 0.000 1.526 32 D HN 0.465 nan 8.370 nan 0.000 0.505 33 T N 2.101 116.540 114.554 -0.192 0.000 2.588 33 T HA -0.056 4.423 4.350 0.215 0.000 0.261 33 T C 2.120 176.641 174.700 -0.298 0.000 1.069 33 T CA 1.192 63.156 62.100 -0.227 0.000 1.172 33 T CB -0.068 68.663 68.868 -0.228 0.000 0.863 33 T HN 0.459 nan 8.240 nan 0.000 0.408 34 I N 1.163 121.570 120.570 -0.272 0.000 2.226 34 I HA -0.105 4.194 4.170 0.215 0.000 0.245 34 I C 2.877 178.884 176.117 -0.183 0.000 1.100 34 I CA 1.312 62.465 61.300 -0.246 0.000 1.374 34 I CB -0.757 37.129 38.000 -0.189 0.000 1.057 34 I HN 0.342 nan 8.210 nan 0.000 0.413 35 G N -0.017 108.668 108.800 -0.191 0.000 2.418 35 G HA2 -0.235 3.854 3.960 0.215 0.000 0.217 35 G HA3 -0.235 3.854 3.960 0.215 0.000 0.217 35 G C 1.511 176.358 174.900 -0.088 0.000 1.158 35 G CA 0.690 45.690 45.100 -0.166 0.000 0.771 35 G HN 0.343 nan 8.290 nan 0.000 0.545 36 H N 0.394 119.425 119.070 -0.064 0.000 2.395 36 H HA 0.101 4.785 4.556 0.214 0.000 0.299 36 H C 2.703 178.011 175.328 -0.033 0.000 1.070 36 H CA 0.706 56.733 56.048 -0.036 0.000 1.356 36 H CB -0.212 29.532 29.762 -0.029 0.000 1.401 36 H HN 0.350 nan 8.280 nan 0.000 0.524 37 I N 0.443 121.019 120.570 0.009 0.000 2.179 37 I HA -0.235 4.063 4.170 0.215 0.000 0.242 37 I C 2.733 178.869 176.117 0.032 0.000 1.088 37 I CA 1.061 62.343 61.300 -0.030 0.000 1.357 37 I CB -0.344 37.532 38.000 -0.206 0.000 1.051 37 I HN 0.149 nan 8.210 nan 0.000 0.409 38 A N 0.409 123.222 122.820 -0.011 0.000 1.940 38 A HA -0.246 4.203 4.320 0.215 0.000 0.219 38 A C 2.223 179.821 177.584 0.023 0.000 1.176 38 A CA 1.844 53.878 52.037 -0.005 0.000 0.631 38 A CB -0.604 18.376 19.000 -0.033 0.000 0.814 38 A HN 0.467 nan 8.150 nan 0.000 0.446 39 E N -1.636 118.595 120.200 0.052 0.000 2.072 39 E HA -0.219 4.260 4.350 0.215 0.000 0.191 39 E C 1.953 178.588 176.600 0.058 0.000 0.985 39 E CA 1.298 57.733 56.400 0.058 0.000 0.801 39 E CB -0.279 29.477 29.700 0.094 0.000 0.750 39 E HN 0.887 nan 8.360 nan 0.000 0.452 40 H N 0.340 119.417 119.070 0.011 0.000 2.352 40 H HA -0.070 4.615 4.556 0.214 0.000 0.299 40 H C 1.701 177.029 175.328 0.000 0.000 1.097 40 H CA 1.532 57.583 56.048 0.005 0.000 1.311 40 H CB 0.156 29.922 29.762 0.008 0.000 1.377 40 H HN 0.024 nan 8.280 nan 0.000 0.504 41 M N 0.331 119.941 119.600 0.017 0.000 2.659 41 M HA -0.020 4.588 4.480 0.215 0.000 0.243 41 M C 0.800 177.064 176.300 -0.060 0.000 1.111 41 M CA 0.549 55.834 55.300 -0.025 0.000 1.070 41 M CB -1.078 31.544 32.600 0.036 0.000 1.525 41 M HN 0.405 nan 8.290 nan 0.000 0.517 42 N N 2.052 120.713 118.700 -0.064 0.000 2.721 42 N HA -0.130 4.739 4.740 0.215 0.000 0.249 42 N C -0.039 175.453 175.510 -0.030 0.000 1.072 42 N CA 1.253 54.274 53.050 -0.048 0.000 0.710 42 N CB -1.033 37.418 38.487 -0.060 0.000 0.993 42 N HN 0.734 nan 8.380 nan 0.000 0.547 43 G N -0.577 108.210 108.800 -0.021 0.000 3.448 43 G HA2 -0.071 4.018 3.960 0.215 0.000 0.685 43 G HA3 -0.071 4.018 3.960 0.215 0.000 0.685 43 G C -0.523 174.368 174.900 -0.015 0.000 1.151 43 G CA -0.303 44.785 45.100 -0.020 0.000 1.023 43 G HN 0.357 nan 8.290 nan 0.000 0.499 44 L N 1.736 122.950 121.223 -0.016 0.000 2.397 44 L HA 0.350 4.819 4.340 0.215 0.000 0.271 44 L C 1.098 177.960 176.870 -0.012 0.000 1.148 44 L CA -0.164 54.670 54.840 -0.011 0.000 0.825 44 L CB 0.940 42.987 42.059 -0.019 0.000 1.117 44 L HN 0.648 nan 8.230 nan 0.000 0.456 45 Q N 5.416 125.213 119.800 -0.005 0.000 2.569 45 Q HA 0.339 4.808 4.340 0.215 0.000 0.226 45 Q C -0.676 175.322 176.000 -0.005 0.000 1.136 45 Q CA 0.199 55.997 55.803 -0.008 0.000 0.947 45 Q CB 0.809 29.542 28.738 -0.007 0.000 1.218 45 Q HN 0.564 nan 8.270 nan 0.000 0.547 46 M N 2.939 122.533 119.600 -0.010 0.000 2.944 46 M HA 0.205 4.814 4.480 0.215 0.000 0.235 46 M C -1.871 174.417 176.300 -0.020 0.000 1.188 46 M CA -1.575 53.720 55.300 -0.007 0.000 0.688 46 M CB 1.039 33.645 32.600 0.011 0.000 1.406 46 M HN 0.198 nan 8.290 nan 0.000 0.479 47 P HA -0.123 nan 4.420 nan 0.000 0.218 47 P C 0.340 177.634 177.300 -0.011 0.000 1.148 47 P CA 1.669 64.755 63.100 -0.024 0.000 0.822 47 P CB 0.068 31.754 31.700 -0.024 0.000 0.784 48 N N -0.887 117.810 118.700 -0.005 0.000 2.207 48 N HA -0.007 4.862 4.740 0.215 0.000 0.182 48 N C 1.980 177.547 175.510 0.095 0.000 1.020 48 N CA 0.908 53.998 53.050 0.067 0.000 0.858 48 N CB -0.450 38.025 38.487 -0.019 0.000 0.991 48 N HN -0.060 nan 8.380 nan 0.000 0.427 49 M N 0.514 120.138 119.600 0.039 0.000 2.159 49 M HA -0.083 4.525 4.480 0.215 0.000 0.263 49 M C 1.919 178.213 176.300 -0.011 0.000 1.063 49 M CA 0.973 56.301 55.300 0.048 0.000 1.110 49 M CB -0.738 31.900 32.600 0.064 0.000 1.374 49 M HN 0.047 nan 8.290 nan 0.000 0.411 50 V N 0.429 120.324 119.914 -0.032 0.000 2.343 50 V HA -0.280 3.968 4.120 0.215 0.000 0.247 50 V C 2.332 178.367 176.094 -0.099 0.000 1.051 50 V CA 1.690 63.946 62.300 -0.072 0.000 1.036 50 V CB -0.638 31.147 31.823 -0.064 0.000 0.654 50 V HN 0.464 nan 8.190 nan 0.000 0.451 51 K N -0.415 119.938 120.400 -0.080 0.000 2.147 51 K HA -0.110 4.338 4.320 0.215 0.000 0.205 51 K C 2.022 178.501 176.600 -0.201 0.000 1.049 51 K CA 1.233 57.444 56.287 -0.128 0.000 0.936 51 K CB -0.236 32.203 32.500 -0.103 0.000 0.722 51 K HN 0.378 nan 8.250 nan 0.000 0.446 52 L N -0.932 120.188 121.223 -0.172 0.000 2.217 52 L HA -0.053 4.415 4.340 0.215 0.000 0.211 52 L C 1.288 178.075 176.870 -0.139 0.000 1.107 52 L CA 1.046 55.769 54.840 -0.195 0.000 0.783 52 L CB 0.020 42.032 42.059 -0.079 0.000 0.919 52 L HN 0.518 nan 8.230 nan 0.000 0.442 53 G N -1.182 107.516 108.800 -0.171 0.000 2.155 53 G HA2 -0.214 3.875 3.960 0.215 0.000 0.130 53 G HA3 -0.214 3.875 3.960 0.215 0.000 0.130 53 G C 0.510 175.232 174.900 -0.296 0.000 1.027 53 G CA 0.080 44.991 45.100 -0.315 0.000 0.705 53 G HN 0.113 nan 8.290 nan 0.000 0.496 54 L N 1.519 122.649 121.223 -0.154 0.000 2.043 54 L HA 0.175 4.644 4.340 0.215 0.000 0.212 54 L C 2.536 179.316 176.870 -0.150 0.000 1.075 54 L CA 3.575 58.347 54.840 -0.113 0.000 0.752 54 L CB -0.677 41.346 42.059 -0.061 0.000 0.891 54 L HN 0.367 nan 8.230 nan 0.000 0.432 55 G N -1.216 107.483 108.800 -0.168 0.000 2.484 55 G HA2 -0.229 3.860 3.960 0.215 0.000 0.218 55 G HA3 -0.229 3.860 3.960 0.215 0.000 0.218 55 G C 1.391 176.166 174.900 -0.209 0.000 1.130 55 G CA 0.618 45.623 45.100 -0.158 0.000 0.784 55 G HN 0.535 nan 8.290 nan 0.000 0.543 56 N N 0.374 118.861 118.700 -0.354 0.000 2.309 56 N HA -0.023 4.846 4.740 0.215 0.000 0.182 56 N C 2.084 177.413 175.510 -0.301 0.000 1.018 56 N CA 0.644 53.395 53.050 -0.498 0.000 0.876 56 N CB 0.032 37.808 38.487 -1.186 0.000 0.972 56 N HN 0.349 nan 8.380 nan 0.000 0.434 57 I N 0.008 120.458 120.570 -0.200 0.000 2.193 57 I HA -0.096 4.203 4.170 0.215 0.000 0.240 57 I C 1.104 177.182 176.117 -0.066 0.000 1.084 57 I CA 0.854 62.138 61.300 -0.027 0.000 1.365 57 I CB 0.124 38.113 38.000 -0.018 0.000 1.064 57 I HN -0.031 nan 8.210 nan 0.000 0.410 58 R N 0.867 121.312 120.500 -0.092 0.000 2.522 58 R HA 0.219 4.688 4.340 0.215 0.000 0.273 58 R C -1.264 174.984 176.300 -0.086 0.000 1.133 58 R CA -0.455 55.595 56.100 -0.083 0.000 0.969 58 R CB 1.484 31.736 30.300 -0.081 0.000 1.235 58 R HN 0.060 nan 8.270 nan 0.000 0.433 59 E N 4.571 124.725 120.200 -0.077 0.000 2.316 59 E HA 0.238 4.717 4.350 0.215 0.000 0.275 59 E C -0.292 176.271 176.600 -0.062 0.000 1.029 59 E CA 0.212 56.569 56.400 -0.071 0.000 0.871 59 E CB 1.383 31.045 29.700 -0.063 0.000 1.022 59 E HN 0.349 nan 8.360 nan 0.000 0.418 60 M N 1.477 121.040 119.600 -0.062 0.000 2.704 60 M HA 0.294 4.903 4.480 0.215 0.000 0.284 60 M C -0.473 175.800 176.300 -0.045 0.000 1.275 60 M CA -0.938 54.329 55.300 -0.055 0.000 0.811 60 M CB 1.888 34.447 32.600 -0.068 0.000 1.741 60 M HN 0.141 nan 8.290 nan 0.000 0.458 61 K N 0.630 121.009 120.400 -0.035 0.000 2.419 61 K HA 0.231 4.679 4.320 0.215 0.000 0.282 61 K C 0.828 177.410 176.600 -0.030 0.000 1.056 61 K CA 1.475 57.746 56.287 -0.027 0.000 1.035 61 K CB -0.203 32.287 32.500 -0.016 0.000 0.921 61 K HN 0.824 nan 8.250 nan 0.000 0.472 62 G N 3.823 112.604 108.800 -0.031 0.000 2.205 62 G HA2 -0.264 3.825 3.960 0.215 0.000 0.261 62 G HA3 -0.264 3.825 3.960 0.215 0.000 0.261 62 G C 0.128 175.005 174.900 -0.039 0.000 0.980 62 G CA 0.236 45.317 45.100 -0.032 0.000 0.632 62 G HN 0.613 nan 8.290 nan 0.000 0.533 63 I N 2.243 122.785 120.570 -0.046 0.000 2.428 63 I HA 0.440 4.739 4.170 0.215 0.000 0.279 63 I C 0.025 176.102 176.117 -0.067 0.000 1.040 63 I CA -0.400 60.865 61.300 -0.057 0.000 1.171 63 I CB 1.570 39.533 38.000 -0.061 0.000 1.312 63 I HN 0.039 nan 8.210 nan 0.000 0.470 64 S N 4.831 120.489 115.700 -0.070 0.000 2.638 64 S HA 0.454 5.052 4.470 0.215 0.000 0.298 64 S C -0.220 174.319 174.600 -0.102 0.000 1.111 64 S CA -0.945 57.209 58.200 -0.077 0.000 1.027 64 S CB 1.620 64.782 63.200 -0.063 0.000 1.064 64 S HN 0.579 nan 8.310 nan 0.000 0.525 65 K N 0.242 120.575 120.400 -0.112 0.000 2.319 65 K HA 0.425 4.873 4.320 0.215 0.000 0.265 65 K C -0.165 176.355 176.600 -0.133 0.000 1.000 65 K CA -0.646 55.551 56.287 -0.149 0.000 0.943 65 K CB 0.140 32.555 32.500 -0.141 0.000 0.950 65 K HN 0.353 nan 8.250 nan 0.000 0.485 66 V N -1.193 118.623 119.914 -0.162 0.000 2.815 66 V HA 0.271 4.520 4.120 0.215 0.000 0.314 66 V C 0.596 176.620 176.094 -0.118 0.000 1.064 66 V CA -0.874 61.349 62.300 -0.129 0.000 0.952 66 V CB 1.817 33.561 31.823 -0.131 0.000 1.020 66 V HN 0.861 nan 8.190 nan 0.000 0.439 67 E N 1.133 121.281 120.200 -0.085 0.000 2.152 67 E HA -0.020 4.459 4.350 0.215 0.000 0.192 67 E C 0.650 177.212 176.600 -0.064 0.000 0.983 67 E CA 1.169 57.530 56.400 -0.065 0.000 0.818 67 E CB 0.193 29.863 29.700 -0.050 0.000 0.758 67 E HN 0.752 nan 8.360 nan 0.000 0.467 68 K N 1.473 121.827 120.400 -0.076 0.000 2.687 68 K HA 0.201 4.650 4.320 0.215 0.000 0.197 68 K C -2.651 173.887 176.600 -0.103 0.000 1.049 68 K CA -1.825 54.417 56.287 -0.075 0.000 1.030 68 K CB 1.181 33.644 32.500 -0.062 0.000 1.261 68 K HN -0.153 nan 8.250 nan 0.000 0.565 69 P HA -0.019 nan 4.420 nan 0.000 0.269 69 P C 0.838 178.052 177.300 -0.145 0.000 1.209 69 P CA -0.143 62.872 63.100 -0.142 0.000 0.776 69 P CB 1.029 32.654 31.700 -0.126 0.000 0.876 70 L N 0.679 121.760 121.223 -0.236 0.000 2.083 70 L HA -0.043 4.426 4.340 0.215 0.000 0.209 70 L C 1.599 178.422 176.870 -0.079 0.000 1.083 70 L CA 1.997 56.639 54.840 -0.329 0.000 0.752 70 L CB -0.681 40.849 42.059 -0.882 0.000 0.899 70 L HN 0.580 nan 8.230 nan 0.000 0.433 71 G N -3.099 105.687 108.800 -0.024 0.000 3.176 71 G HA2 0.425 4.514 3.960 0.215 0.000 0.272 71 G HA3 0.425 4.514 3.960 0.215 0.000 0.272 71 G C -1.686 173.275 174.900 0.101 0.000 1.349 71 G CA -0.588 44.628 45.100 0.194 0.000 0.953 71 G HN -0.170 nan 8.290 nan 0.000 0.559 72 Y N -0.441 119.924 120.300 0.108 0.000 2.316 72 Y HA 0.541 5.218 4.550 0.212 0.000 0.324 72 Y C -0.035 175.880 175.900 0.025 0.000 1.267 72 Y CA 0.031 58.129 58.100 -0.004 0.000 1.311 72 Y CB 1.559 39.964 38.460 -0.093 0.000 1.267 72 Y HN 0.615 nan 8.280 nan 0.000 0.516 73 Y N -1.433 118.887 120.300 0.034 0.000 2.571 73 Y HA 0.781 5.459 4.550 0.212 0.000 0.341 73 Y C -0.574 175.281 175.900 -0.076 0.000 1.076 73 Y CA -1.066 57.007 58.100 -0.044 0.000 1.029 73 Y CB 1.864 40.289 38.460 -0.058 0.000 1.308 73 Y HN 0.678 nan 8.280 nan 0.000 0.461 74 T N 0.510 115.076 114.554 0.020 0.000 2.669 74 T HA 0.452 4.931 4.350 0.215 0.000 0.302 74 T C -2.088 172.589 174.700 -0.039 0.000 1.659 74 T CA -0.737 61.339 62.100 -0.041 0.000 0.979 74 T CB 1.127 69.907 68.868 -0.146 0.000 1.895 74 T HN 1.029 nan 8.240 nan 0.000 0.466 75 K N 0.576 120.931 120.400 -0.074 0.000 2.395 75 K HA 0.837 5.285 4.320 0.215 0.000 0.245 75 K C -0.975 175.639 176.600 0.024 0.000 1.017 75 K CA -1.099 55.156 56.287 -0.054 0.000 0.852 75 K CB 2.065 34.488 32.500 -0.128 0.000 1.311 75 K HN 0.584 nan 8.250 nan 0.000 0.452 76 M N 1.195 120.876 119.600 0.135 0.000 2.465 76 M HA 0.282 4.890 4.480 0.215 0.000 0.316 76 M C -0.888 175.728 176.300 0.527 0.000 1.121 76 M CA -0.799 54.673 55.300 0.286 0.000 0.934 76 M CB 2.346 35.092 32.600 0.243 0.000 1.692 76 M HN 0.654 nan 8.290 nan 0.000 0.444 77 Q N 1.801 121.884 119.800 0.472 0.000 2.282 77 Q HA 0.289 4.758 4.340 0.215 0.000 0.260 77 Q C -1.077 174.971 176.000 0.080 0.000 0.964 77 Q CA -0.431 55.563 55.803 0.318 0.000 0.880 77 Q CB 1.958 30.843 28.738 0.245 0.000 1.286 77 Q HN 0.673 nan 8.270 nan 0.000 0.445 78 E N 2.890 122.950 120.200 -0.234 0.000 2.289 78 E HA 0.028 4.507 4.350 0.215 0.000 0.278 78 E C -0.054 176.359 176.600 -0.311 0.000 1.032 78 E CA 0.085 56.031 56.400 -0.757 0.000 0.854 78 E CB 0.908 30.124 29.700 -0.807 0.000 1.046 78 E HN 0.558 nan 8.360 nan 0.000 0.409 79 K N 1.664 121.926 120.400 -0.230 0.000 2.276 79 K HA 0.130 4.579 4.320 0.215 0.000 0.198 79 K C 0.175 176.840 176.600 0.108 0.000 1.052 79 K CA 0.052 56.345 56.287 0.009 0.000 0.984 79 K CB 0.461 33.019 32.500 0.096 0.000 0.836 79 K HN 0.364 nan 8.250 nan 0.000 0.490 80 S N 0.525 116.191 115.700 -0.057 0.000 2.576 80 S HA -0.028 4.571 4.470 0.215 0.000 0.272 80 S C 1.027 175.576 174.600 -0.086 0.000 1.352 80 S CA -0.228 57.840 58.200 -0.220 0.000 1.021 80 S CB 1.297 64.328 63.200 -0.282 0.000 0.887 80 S HN 0.247 nan 8.310 nan 0.000 0.542 81 T N 1.754 116.248 114.554 -0.101 0.000 2.746 81 T HA 0.037 4.515 4.350 0.215 0.000 0.267 81 T C 1.111 175.909 174.700 0.163 0.000 1.039 81 T CA 1.202 63.324 62.100 0.037 0.000 1.142 81 T CB -0.384 68.468 68.868 -0.025 0.000 0.866 81 T HN 0.730 nan 8.240 nan 0.000 0.444 82 G N 0.944 109.788 108.800 0.074 0.000 2.502 82 G HA2 0.487 4.576 3.960 0.215 0.000 0.305 82 G HA3 0.487 4.576 3.960 0.215 0.000 0.305 82 G C 0.194 175.128 174.900 0.057 0.000 1.190 82 G CA -0.741 44.437 45.100 0.130 0.000 0.933 82 G HN 0.454 nan 8.290 nan 0.000 0.503 83 K N -0.624 119.798 120.400 0.037 0.000 2.537 83 K HA 0.174 4.623 4.320 0.215 0.000 0.206 83 K C -0.239 176.357 176.600 -0.007 0.000 1.041 83 K CA -0.416 55.839 56.287 -0.054 0.000 1.090 83 K CB 0.300 32.674 32.500 -0.211 0.000 0.833 83 K HN 0.622 nan 8.250 nan 0.000 0.493 87 T N 0.516 114.772 114.554 -0.497 0.000 2.635 87 T HA -0.114 4.365 4.350 0.215 0.000 0.267 87 T C 1.652 176.361 174.700 0.014 0.000 1.040 87 T CA 2.241 64.237 62.100 -0.174 0.000 1.156 87 T CB -0.858 67.986 68.868 -0.039 0.000 0.863 87 T HN 0.607 nan 8.240 nan 0.000 0.430 88 G N 0.830 109.700 108.800 0.116 0.000 2.446 88 G HA2 -0.264 3.825 3.960 0.215 0.000 0.217 88 G HA3 -0.264 3.825 3.960 0.215 0.000 0.217 88 G C 1.387 176.481 174.900 0.323 0.000 1.168 88 G CA 0.737 46.040 45.100 0.339 0.000 0.771 88 G HN 0.571 nan 8.290 nan 0.000 0.551 89 H N -1.073 118.083 119.070 0.143 0.000 2.389 89 H HA -0.063 4.616 4.556 0.205 0.000 0.299 89 H C 2.455 178.093 175.328 0.517 0.000 1.081 89 H CA 1.301 57.495 56.048 0.244 0.000 1.345 89 H CB 0.017 29.713 29.762 -0.109 0.000 1.393 89 H HN 0.436 nan 8.280 nan 0.000 0.520 90 W N 1.563 123.021 121.300 0.263 0.000 2.388 90 W HA -0.072 4.715 4.660 0.212 0.000 0.294 90 W C 2.420 179.114 176.519 0.292 0.000 1.212 90 W CA 0.393 57.917 57.345 0.298 0.000 1.271 90 W CB -0.878 28.662 29.460 0.134 0.000 1.126 90 W HN 0.323 nan 8.180 nan 0.000 0.535 91 E N 0.380 120.858 120.200 0.463 0.000 2.072 91 E HA -0.171 4.308 4.350 0.215 0.000 0.191 91 E C 2.127 178.975 176.600 0.413 0.000 0.985 91 E CA 1.327 57.940 56.400 0.355 0.000 0.801 91 E CB -0.380 29.443 29.700 0.205 0.000 0.750 91 E HN 0.132 nan 8.360 nan 0.000 0.452 92 I N 0.679 121.529 120.570 0.465 0.000 2.194 92 I HA -0.272 4.027 4.170 0.215 0.000 0.246 92 I C 1.879 178.182 176.117 0.310 0.000 1.093 92 I CA 0.885 62.405 61.300 0.367 0.000 1.355 92 I CB -0.055 38.116 38.000 0.284 0.000 1.046 92 I HN 0.264 nan 8.210 nan 0.000 0.413 93 M N 0.159 119.995 119.600 0.394 0.000 2.571 93 M HA 0.205 4.814 4.480 0.215 0.000 0.235 93 M C 1.153 177.600 176.300 0.245 0.000 1.216 93 M CA 0.481 55.949 55.300 0.281 0.000 0.979 93 M CB -0.398 32.367 32.600 0.275 0.000 1.616 93 M HN 0.443 nan 8.290 nan 0.000 0.469 94 G N 0.269 109.239 108.800 0.284 0.000 2.168 94 G HA2 -0.154 3.934 3.960 0.215 0.000 0.197 94 G HA3 -0.154 3.934 3.960 0.215 0.000 0.197 94 G C -0.022 175.124 174.900 0.410 0.000 0.997 94 G CA -0.444 44.829 45.100 0.288 0.000 0.658 94 G HN 0.412 nan 8.290 nan 0.000 0.513 95 L N -0.700 120.749 121.223 0.378 0.000 2.376 95 L HA 0.809 5.277 4.340 0.215 0.000 0.267 95 L C 0.012 176.947 176.870 0.108 0.000 1.035 95 L CA -1.551 53.501 54.840 0.354 0.000 0.800 95 L CB 1.414 43.663 42.059 0.317 0.000 1.290 95 L HN 0.136 nan 8.230 nan 0.000 0.462 96 Y N 1.476 121.588 120.300 -0.313 0.000 2.373 96 Y HA 0.519 5.198 4.550 0.215 0.000 0.336 96 Y C -1.031 174.826 175.900 -0.071 0.000 0.979 96 Y CA -0.929 56.920 58.100 -0.419 0.000 1.080 96 Y CB 1.186 39.028 38.460 -1.030 0.000 1.190 96 Y HN 0.197 nan 8.280 nan 0.000 0.446 97 I N 6.337 126.488 120.570 -0.699 0.000 2.390 97 I HA 0.147 4.446 4.170 0.215 0.000 0.283 97 I C 0.432 176.205 176.117 -0.572 0.000 1.016 97 I CA -0.394 60.712 61.300 -0.323 0.000 1.151 97 I CB 1.034 39.047 38.000 0.021 0.000 1.293 97 I HN 0.835 nan 8.210 nan 0.000 0.458 98 D N 4.151 124.322 120.400 -0.382 0.000 2.149 98 D HA -0.076 4.693 4.640 0.215 0.000 0.201 98 D C 0.319 176.558 176.300 -0.102 0.000 0.972 98 D CA 1.212 55.090 54.000 -0.203 0.000 0.835 98 D CB 0.574 41.390 40.800 0.027 0.000 0.966 98 D HN 0.415 nan 8.370 nan 0.000 0.476 99 T N 3.024 117.543 114.554 -0.057 0.000 2.743 99 T HA 0.369 4.847 4.350 0.215 0.000 0.292 99 T C -2.446 172.161 174.700 -0.156 0.000 0.972 99 T CA -1.316 60.735 62.100 -0.082 0.000 0.967 99 T CB 1.749 70.570 68.868 -0.079 0.000 0.926 99 T HN 0.097 nan 8.240 nan 0.000 0.459 100 P HA 0.373 nan 4.420 nan 0.000 0.277 100 P C -0.732 176.422 177.300 -0.243 0.000 1.240 100 P CA -0.696 62.320 63.100 -0.140 0.000 0.798 100 P CB 0.635 32.308 31.700 -0.044 0.000 0.979 101 F N 0.578 120.502 119.950 -0.043 0.000 2.399 101 F HA 0.184 4.842 4.527 0.218 0.000 0.342 101 F C 1.509 177.271 175.800 -0.065 0.000 1.106 101 F CA 0.183 58.164 58.000 -0.033 0.000 1.196 101 F CB 0.557 39.502 39.000 -0.093 0.000 1.163 101 F HN 0.100 nan 8.300 nan 0.000 0.547 102 Q N 2.508 122.376 119.800 0.113 0.000 2.214 102 Q HA 0.574 5.043 4.340 0.215 0.000 0.251 102 Q C -0.472 175.343 176.000 -0.308 0.000 0.936 102 Q CA -0.806 54.895 55.803 -0.171 0.000 0.894 102 Q CB 2.460 31.025 28.738 -0.288 0.000 1.252 102 Q HN 0.572 nan 8.270 nan 0.000 0.448 103 V N -1.510 118.094 119.914 -0.516 0.000 2.881 103 V HA 0.663 4.912 4.120 0.215 0.000 0.316 103 V C -0.775 174.859 176.094 -0.765 0.000 1.070 103 V CA -0.802 61.236 62.300 -0.436 0.000 0.976 103 V CB 1.286 32.970 31.823 -0.232 0.000 1.038 103 V HN 0.642 nan 8.190 nan 0.000 0.446 104 F N 2.279 122.124 119.950 -0.175 0.000 2.584 104 F HA 0.481 5.136 4.527 0.214 0.000 0.328 104 F C -1.679 173.976 175.800 -0.243 0.000 1.407 104 F CA -1.649 56.191 58.000 -0.267 0.000 1.145 104 F CB 1.446 40.089 39.000 -0.595 0.000 1.440 104 F HN 0.400 nan 8.300 nan 0.000 0.580 105 P HA -0.132 nan 4.420 nan 0.000 0.225 105 P C 0.388 177.670 177.300 -0.030 0.000 1.148 105 P CA 1.370 64.444 63.100 -0.043 0.000 0.779 105 P CB 0.373 32.050 31.700 -0.037 0.000 0.780 106 E N -0.541 119.648 120.200 -0.019 0.000 2.558 106 E HA 0.398 4.876 4.350 0.215 0.000 0.205 106 E C 0.703 177.290 176.600 -0.020 0.000 1.006 106 E CA -0.132 56.262 56.400 -0.009 0.000 0.961 106 E CB 0.333 30.037 29.700 0.007 0.000 1.044 106 E HN 0.157 nan 8.360 nan 0.000 0.465 107 G N 0.693 109.442 108.800 -0.085 0.000 2.757 107 G HA2 -0.261 3.827 3.960 0.215 0.000 0.638 107 G HA3 -0.261 3.827 3.960 0.215 0.000 0.638 107 G C -0.583 174.169 174.900 -0.247 0.000 1.344 107 G CA -0.982 43.997 45.100 -0.202 0.000 0.855 107 G HN 0.132 nan 8.290 nan 0.000 0.537 108 F N 1.175 121.068 119.950 -0.095 0.000 2.389 108 F HA 0.513 5.169 4.527 0.214 0.000 0.337 108 F C -1.230 174.505 175.800 -0.109 0.000 1.112 108 F CA -1.352 56.486 58.000 -0.271 0.000 1.192 108 F CB 0.911 39.638 39.000 -0.455 0.000 1.185 108 F HN 0.261 nan 8.300 nan 0.000 0.552 109 P HA -0.015 nan 4.420 nan 0.000 0.266 109 P C 0.528 177.833 177.300 0.009 0.000 1.195 109 P CA -0.154 63.011 63.100 0.108 0.000 0.768 109 P CB 0.685 32.518 31.700 0.222 0.000 0.838 110 K N 2.399 122.816 120.400 0.028 0.000 2.063 110 K HA -0.256 4.192 4.320 0.215 0.000 0.208 110 K C 1.276 177.859 176.600 -0.029 0.000 1.048 110 K CA 1.810 58.098 56.287 0.001 0.000 0.928 110 K CB -0.105 32.406 32.500 0.019 0.000 0.713 110 K HN 0.283 nan 8.250 nan 0.000 0.442 111 E N 0.875 121.076 120.200 0.002 0.000 2.097 111 E HA -0.222 4.257 4.350 0.215 0.000 0.196 111 E C 1.802 178.336 176.600 -0.111 0.000 1.000 111 E CA 1.422 57.828 56.400 0.010 0.000 0.804 111 E CB -0.252 29.531 29.700 0.139 0.000 0.740 111 E HN 0.298 nan 8.360 nan 0.000 0.454 112 L N 0.075 121.084 121.223 -0.357 0.000 2.027 112 L HA -0.072 4.397 4.340 0.215 0.000 0.206 112 L C 1.887 178.556 176.870 -0.337 0.000 1.074 112 L CA 1.580 56.055 54.840 -0.609 0.000 0.745 112 L CB -0.349 41.008 42.059 -1.169 0.000 0.898 112 L HN 0.145 nan 8.230 nan 0.000 0.433 113 L N -0.594 120.480 121.223 -0.249 0.000 2.141 113 L HA -0.173 4.296 4.340 0.215 0.000 0.209 113 L C 2.209 179.011 176.870 -0.113 0.000 1.094 113 L CA 1.077 55.816 54.840 -0.168 0.000 0.763 113 L CB -0.895 41.103 42.059 -0.101 0.000 0.908 113 L HN 0.285 nan 8.230 nan 0.000 0.437 114 D N 0.107 120.455 120.400 -0.087 0.000 2.117 114 D HA -0.218 4.550 4.640 0.215 0.000 0.197 114 D C 2.083 178.349 176.300 -0.056 0.000 0.987 114 D CA 1.200 55.167 54.000 -0.054 0.000 0.829 114 D CB 0.055 40.836 40.800 -0.031 0.000 0.961 114 D HN 0.327 nan 8.370 nan 0.000 0.460 115 E N -0.418 119.741 120.200 -0.069 0.000 2.106 115 E HA -0.132 4.347 4.350 0.215 0.000 0.192 115 E C 2.014 178.572 176.600 -0.070 0.000 0.984 115 E CA 0.233 56.600 56.400 -0.055 0.000 0.806 115 E CB -0.010 29.667 29.700 -0.039 0.000 0.750 115 E HN 0.044 nan 8.360 nan 0.000 0.458 116 L N 1.539 122.699 121.223 -0.106 0.000 2.046 116 L HA -0.177 4.292 4.340 0.215 0.000 0.208 116 L C 1.860 178.682 176.870 -0.080 0.000 1.077 116 L CA 1.831 56.606 54.840 -0.108 0.000 0.747 116 L CB -0.302 41.664 42.059 -0.155 0.000 0.896 116 L HN 0.126 nan 8.230 nan 0.000 0.432 117 E N -0.740 119.417 120.200 -0.070 0.000 2.077 117 E HA -0.287 4.192 4.350 0.215 0.000 0.193 117 E C 2.044 178.619 176.600 -0.041 0.000 0.989 117 E CA 1.383 57.753 56.400 -0.050 0.000 0.800 117 E CB -0.147 29.528 29.700 -0.042 0.000 0.746 117 E HN 0.609 nan 8.360 nan 0.000 0.452 118 E N 1.064 121.241 120.200 -0.039 0.000 2.110 118 E HA -0.196 4.283 4.350 0.215 0.000 0.193 118 E C 1.758 178.340 176.600 -0.029 0.000 0.988 118 E CA 1.009 57.391 56.400 -0.029 0.000 0.804 118 E CB 0.172 29.858 29.700 -0.024 0.000 0.745 118 E HN 0.095 nan 8.360 nan 0.000 0.458 119 K N -0.622 119.756 120.400 -0.036 0.000 2.243 119 K HA -0.025 4.423 4.320 0.215 0.000 0.201 119 K C 2.115 178.693 176.600 -0.037 0.000 1.051 119 K CA 1.416 57.682 56.287 -0.035 0.000 0.970 119 K CB 0.258 32.734 32.500 -0.040 0.000 0.755 119 K HN 0.206 nan 8.250 nan 0.000 0.465 120 T N -3.609 110.920 114.554 -0.042 0.000 3.015 120 T HA 0.143 4.622 4.350 0.215 0.000 0.250 120 T C 1.385 176.064 174.700 -0.034 0.000 1.057 120 T CA 0.514 62.589 62.100 -0.042 0.000 1.066 120 T CB 0.486 69.324 68.868 -0.050 0.000 0.959 120 T HN 0.237 nan 8.240 nan 0.000 0.488 121 G N 1.808 110.590 108.800 -0.031 0.000 2.160 121 G HA2 -0.236 3.853 3.960 0.215 0.000 0.251 121 G HA3 -0.236 3.853 3.960 0.215 0.000 0.251 121 G C -0.035 174.850 174.900 -0.026 0.000 1.008 121 G CA 0.026 45.110 45.100 -0.026 0.000 0.724 121 G HN 0.733 nan 8.290 nan 0.000 0.514 122 R N -0.514 119.969 120.500 -0.029 0.000 2.750 122 R HA 0.509 4.978 4.340 0.215 0.000 0.281 122 R C 0.057 176.341 176.300 -0.025 0.000 0.972 122 R CA -0.993 55.092 56.100 -0.027 0.000 0.912 122 R CB 1.606 31.889 30.300 -0.029 0.000 1.187 122 R HN 0.165 nan 8.270 nan 0.000 0.464 123 K N 1.704 122.093 120.400 -0.019 0.000 2.202 123 K HA 0.320 4.769 4.320 0.215 0.000 0.264 123 K C -0.154 176.438 176.600 -0.014 0.000 1.010 123 K CA -0.033 56.244 56.287 -0.015 0.000 0.940 123 K CB 0.748 33.242 32.500 -0.009 0.000 0.983 123 K HN 0.342 nan 8.250 nan 0.000 0.475 124 I N 4.018 124.580 120.570 -0.014 0.000 2.404 124 I HA 0.360 4.658 4.170 0.215 0.000 0.293 124 I C -0.041 176.080 176.117 0.006 0.000 0.992 124 I CA -0.786 60.510 61.300 -0.007 0.000 1.149 124 I CB 1.153 39.138 38.000 -0.024 0.000 1.315 124 I HN 0.526 nan 8.210 nan 0.000 0.446 125 I N 2.022 122.603 120.570 0.018 0.000 2.957 125 I HA 0.971 5.270 4.170 0.215 0.000 0.310 125 I C 0.633 176.771 176.117 0.035 0.000 1.063 125 I CA -0.369 60.943 61.300 0.020 0.000 1.033 125 I CB 1.988 39.994 38.000 0.011 0.000 1.230 125 I HN 0.738 nan 8.210 nan 0.000 0.447 126 G N 3.530 112.347 108.800 0.027 0.000 3.692 126 G HA2 -0.344 3.745 3.960 0.215 0.000 0.265 126 G HA3 -0.344 3.745 3.960 0.215 0.000 0.265 126 G C 0.310 175.246 174.900 0.060 0.000 1.733 126 G CA 0.614 45.735 45.100 0.035 0.000 1.144 126 G HN 1.664 nan 8.290 nan 0.000 0.602 127 N N 0.448 119.216 118.700 0.113 0.000 2.708 127 N HA -0.135 4.733 4.740 0.215 0.000 0.255 127 N C -0.164 175.385 175.510 0.065 0.000 1.046 127 N CA 2.628 55.757 53.050 0.133 0.000 0.715 127 N CB -1.266 37.284 38.487 0.106 0.000 0.895 127 N HN 1.406 nan 8.380 nan 0.000 0.545 128 K N -2.078 118.366 120.400 0.073 0.000 2.579 128 K HA 0.665 5.114 4.320 0.215 0.000 0.284 128 K C -3.341 173.290 176.600 0.052 0.000 0.990 128 K CA -1.973 54.327 56.287 0.022 0.000 0.880 128 K CB 1.368 33.878 32.500 0.017 0.000 1.488 128 K HN -0.157 nan 8.250 nan 0.000 0.425 129 P HA 0.241 nan 4.420 nan 0.000 0.271 129 P C -1.346 175.990 177.300 0.060 0.000 1.220 129 P CA -0.081 63.043 63.100 0.040 0.000 0.768 129 P CB 1.084 32.782 31.700 -0.003 0.000 0.848 130 A N 2.081 124.971 122.820 0.118 0.000 2.605 130 A HA 0.582 5.031 4.320 0.215 0.000 0.294 130 A C -0.247 177.389 177.584 0.087 0.000 1.062 130 A CA -0.537 51.528 52.037 0.047 0.000 0.682 130 A CB 0.685 19.649 19.000 -0.059 0.000 1.278 130 A HN 0.480 nan 8.150 nan 0.000 0.410 131 S N 0.448 116.155 115.700 0.011 0.000 2.585 131 S HA 0.452 5.051 4.470 0.215 0.000 0.273 131 S C 1.378 175.945 174.600 -0.056 0.000 1.339 131 S CA 0.316 58.529 58.200 0.021 0.000 1.028 131 S CB 1.057 64.252 63.200 -0.009 0.000 0.906 131 S HN 2.103 nan 8.310 nan 0.000 0.528 132 G N 1.418 110.229 108.800 0.018 0.000 2.469 132 G HA2 -0.194 3.895 3.960 0.215 0.000 0.219 132 G HA3 -0.194 3.895 3.960 0.215 0.000 0.219 132 G C 1.237 176.035 174.900 -0.171 0.000 1.150 132 G CA 1.360 46.413 45.100 -0.079 0.000 0.763 132 G HN 0.775 nan 8.290 nan 0.000 0.561 133 T N 0.760 115.257 114.554 -0.095 0.000 2.737 133 T HA -0.050 4.429 4.350 0.215 0.000 0.265 133 T C 2.177 176.813 174.700 -0.108 0.000 1.038 133 T CA 1.524 63.574 62.100 -0.083 0.000 1.144 133 T CB -0.197 68.647 68.868 -0.040 0.000 0.866 133 T HN 0.477 nan 8.240 nan 0.000 0.434 134 E N 0.370 120.505 120.200 -0.110 0.000 2.058 134 E HA -0.106 4.372 4.350 0.215 0.000 0.194 134 E C 2.121 178.624 176.600 -0.162 0.000 0.997 134 E CA 0.994 57.330 56.400 -0.107 0.000 0.801 134 E CB -0.232 29.416 29.700 -0.086 0.000 0.746 134 E HN 0.281 nan 8.360 nan 0.000 0.450 135 I N 0.357 120.763 120.570 -0.272 0.000 2.394 135 I HA -0.199 4.100 4.170 0.215 0.000 0.251 135 I C 1.747 177.648 176.117 -0.359 0.000 1.136 135 I CA 0.832 61.914 61.300 -0.363 0.000 1.425 135 I CB 0.128 37.727 38.000 -0.669 0.000 1.079 135 I HN 0.052 nan 8.210 nan 0.000 0.425 136 L N 0.044 121.033 121.223 -0.391 0.000 2.072 136 L HA -0.162 4.307 4.340 0.215 0.000 0.205 136 L C 2.092 178.868 176.870 -0.156 0.000 1.079 136 L CA 1.601 56.162 54.840 -0.465 0.000 0.752 136 L CB -1.157 40.575 42.059 -0.545 0.000 0.906 136 L HN 0.214 nan 8.230 nan 0.000 0.436 137 D N -0.592 119.777 120.400 -0.052 0.000 2.123 137 D HA -0.230 4.539 4.640 0.215 0.000 0.196 137 D C 2.108 178.419 176.300 0.017 0.000 0.992 137 D CA 1.203 55.224 54.000 0.035 0.000 0.833 137 D CB 0.138 40.935 40.800 -0.004 0.000 0.954 137 D HN 0.448 nan 8.370 nan 0.000 0.455 138 E N -0.292 119.879 120.200 -0.047 0.000 2.076 138 E HA -0.036 4.442 4.350 0.215 0.000 0.190 138 E C 1.696 178.274 176.600 -0.035 0.000 0.979 138 E CA 0.521 56.898 56.400 -0.040 0.000 0.807 138 E CB 0.241 29.904 29.700 -0.063 0.000 0.761 138 E HN 0.220 nan 8.360 nan 0.000 0.454 139 L N -1.211 119.960 121.223 -0.086 0.000 2.920 139 L HA 0.303 4.772 4.340 0.215 0.000 0.257 139 L C 2.059 178.867 176.870 -0.104 0.000 1.150 139 L CA 0.192 54.984 54.840 -0.080 0.000 0.959 139 L CB 0.735 42.737 42.059 -0.096 0.000 1.321 139 L HN 0.145 nan 8.230 nan 0.000 0.555 140 G N 0.114 108.783 108.800 -0.218 0.000 2.476 140 G HA2 -0.341 3.748 3.960 0.215 0.000 0.218 140 G HA3 -0.341 3.748 3.960 0.215 0.000 0.218 140 G C 1.331 176.192 174.900 -0.066 0.000 1.164 140 G CA 0.959 45.779 45.100 -0.465 0.000 0.768 140 G HN 0.354 nan 8.290 nan 0.000 0.560 141 Q N -0.075 119.844 119.800 0.198 0.000 2.050 141 Q HA -0.135 4.334 4.340 0.215 0.000 0.202 141 Q C 2.447 178.517 176.000 0.116 0.000 0.980 141 Q CA 1.716 57.666 55.803 0.245 0.000 0.840 141 Q CB -0.231 28.640 28.738 0.221 0.000 0.898 141 Q HN 0.699 nan 8.270 nan 0.000 0.424 142 E N -0.238 120.003 120.200 0.068 0.000 2.085 142 E HA -0.274 4.205 4.350 0.215 0.000 0.194 142 E C 2.144 178.766 176.600 0.036 0.000 0.994 142 E CA 1.158 57.582 56.400 0.039 0.000 0.801 142 E CB -0.034 29.679 29.700 0.022 0.000 0.743 142 E HN 0.308 nan 8.360 nan 0.000 0.453 143 Q N 0.467 120.293 119.800 0.045 0.000 2.045 143 Q HA -0.219 4.250 4.340 0.215 0.000 0.206 143 Q C 2.201 178.226 176.000 0.042 0.000 0.991 143 Q CA 1.973 57.813 55.803 0.061 0.000 0.851 143 Q CB -0.279 28.541 28.738 0.137 0.000 0.911 143 Q HN 0.432 nan 8.270 nan 0.000 0.418 144 M N 0.002 119.632 119.600 0.050 0.000 2.108 144 M HA -0.199 4.410 4.480 0.215 0.000 0.261 144 M C 1.822 178.106 176.300 -0.025 0.000 1.066 144 M CA 1.738 57.027 55.300 -0.020 0.000 1.107 144 M CB -0.231 32.368 32.600 -0.000 0.000 1.356 144 M HN 0.203 nan 8.290 nan 0.000 0.406 145 E N -0.922 119.281 120.200 0.006 0.000 2.299 145 E HA -0.080 4.399 4.350 0.215 0.000 0.193 145 E C 1.774 178.371 176.600 -0.006 0.000 0.998 145 E CA 1.518 57.919 56.400 -0.000 0.000 0.851 145 E CB 0.134 29.843 29.700 0.015 0.000 0.795 145 E HN 0.599 nan 8.360 nan 0.000 0.492 146 T N -4.243 110.309 114.554 -0.003 0.000 2.971 146 T HA 0.272 4.751 4.350 0.215 0.000 0.252 146 T C 1.579 176.272 174.700 -0.011 0.000 1.022 146 T CA 0.290 62.387 62.100 -0.005 0.000 0.980 146 T CB 0.827 69.696 68.868 0.001 0.000 1.044 146 T HN 0.176 nan 8.240 nan 0.000 0.501 147 G N 1.452 110.244 108.800 -0.014 0.000 2.153 147 G HA2 -0.268 3.821 3.960 0.215 0.000 0.252 147 G HA3 -0.268 3.821 3.960 0.215 0.000 0.252 147 G C 0.224 175.117 174.900 -0.012 0.000 0.994 147 G CA 0.298 45.386 45.100 -0.021 0.000 0.698 147 G HN 0.723 nan 8.290 nan 0.000 0.521 148 S N -0.803 114.897 115.700 -0.001 0.000 2.608 148 S HA 0.632 5.230 4.470 0.215 0.000 0.261 148 S C 0.616 175.225 174.600 0.015 0.000 1.314 148 S CA -0.151 58.051 58.200 0.004 0.000 0.992 148 S CB 0.848 64.052 63.200 0.008 0.000 0.935 148 S HN 0.439 nan 8.310 nan 0.000 0.564 149 L N 1.662 122.894 121.223 0.015 0.000 2.307 149 L HA 0.504 4.973 4.340 0.215 0.000 0.284 149 L C -0.620 176.281 176.870 0.052 0.000 1.023 149 L CA -0.389 54.470 54.840 0.031 0.000 0.810 149 L CB 0.947 43.009 42.059 0.005 0.000 1.231 149 L HN 0.511 nan 8.230 nan 0.000 0.423 150 I N 3.984 124.609 120.570 0.092 0.000 2.308 150 I HA 0.164 4.463 4.170 0.215 0.000 0.293 150 I C -0.323 175.912 176.117 0.196 0.000 1.078 150 I CA -0.292 61.073 61.300 0.108 0.000 1.292 150 I CB 0.985 39.021 38.000 0.060 0.000 1.423 150 I HN 0.240 nan 8.210 nan 0.000 0.493 151 V N 8.271 128.287 119.914 0.171 0.000 2.398 151 V HA 0.456 4.705 4.120 0.215 0.000 0.286 151 V C -0.470 175.825 176.094 0.335 0.000 1.026 151 V CA -0.481 61.924 62.300 0.176 0.000 0.868 151 V CB 0.947 32.788 31.823 0.030 0.000 0.982 151 V HN 0.648 nan 8.190 nan 0.000 0.443 152 Y N 1.992 122.372 120.300 0.133 0.000 2.689 152 Y HA 0.874 5.553 4.550 0.214 0.000 0.333 152 Y C -0.425 175.600 175.900 0.209 0.000 1.190 152 Y CA -0.902 57.284 58.100 0.144 0.000 1.063 152 Y CB 2.067 40.554 38.460 0.046 0.000 1.294 152 Y HN 0.437 nan 8.280 nan 0.000 0.466 153 T N 0.177 114.819 114.554 0.146 0.000 2.831 153 T HA 0.691 5.169 4.350 0.215 0.000 0.287 153 T C -0.576 174.144 174.700 0.034 0.000 1.070 153 T CA 0.006 62.121 62.100 0.025 0.000 1.010 153 T CB 1.315 70.138 68.868 -0.074 0.000 1.264 153 T HN 1.135 nan 8.240 nan 0.000 0.532 154 S N 0.249 115.935 115.700 -0.022 0.000 2.894 154 S HA 0.736 5.334 4.470 0.215 0.000 0.298 154 S C 1.489 176.021 174.600 -0.113 0.000 1.054 154 S CA -0.009 58.161 58.200 -0.049 0.000 0.903 154 S CB 0.485 63.636 63.200 -0.080 0.000 1.356 154 S HN 0.945 nan 8.310 nan 0.000 0.626 155 A N 0.075 122.763 122.820 -0.220 0.000 2.167 155 A HA 0.201 4.650 4.320 0.215 0.000 0.214 155 A C 0.572 177.913 177.584 -0.405 0.000 1.151 155 A CA 0.615 52.458 52.037 -0.324 0.000 0.735 155 A CB -0.776 17.945 19.000 -0.466 0.000 0.802 155 A HN 0.717 nan 8.150 nan 0.000 0.467 156 D N -0.985 119.204 120.400 -0.352 0.000 2.478 156 D HA 0.224 4.993 4.640 0.215 0.000 0.263 156 D C -0.196 176.039 176.300 -0.110 0.000 1.153 156 D CA -0.141 53.713 54.000 -0.244 0.000 1.038 156 D CB 1.054 41.751 40.800 -0.171 0.000 1.120 156 D HN -0.007 nan 8.370 nan 0.000 0.564 157 S N 0.655 116.309 115.700 -0.077 0.000 3.919 157 S HA 0.336 4.935 4.470 0.215 0.000 0.245 157 S C -0.395 174.254 174.600 0.082 0.000 1.344 157 S CA -0.588 57.642 58.200 0.050 0.000 0.896 157 S CB -1.281 61.946 63.200 0.044 0.000 1.557 157 S HN 0.293 nan 8.310 nan 0.000 0.468 158 V N 2.853 122.843 119.914 0.126 0.000 3.007 158 V HA 0.733 4.982 4.120 0.215 0.000 0.311 158 V C -0.886 175.325 176.094 0.195 0.000 1.120 158 V CA -1.201 61.153 62.300 0.091 0.000 0.980 158 V CB 1.931 33.743 31.823 -0.017 0.000 1.033 158 V HN 0.483 nan 8.190 nan 0.000 0.429 159 L N 2.763 124.036 121.223 0.084 0.000 2.343 159 L HA 0.640 5.109 4.340 0.215 0.000 0.278 159 L C -0.466 176.323 176.870 -0.136 0.000 0.996 159 L CA -0.188 54.643 54.840 -0.014 0.000 0.831 159 L CB 1.626 43.472 42.059 -0.355 0.000 1.232 159 L HN 0.907 nan 8.230 nan 0.000 0.413 160 Q N 6.106 125.752 119.800 -0.256 0.000 2.316 160 Q HA 0.571 5.040 4.340 0.215 0.000 0.264 160 Q C -1.190 174.662 176.000 -0.247 0.000 0.987 160 Q CA -0.580 54.986 55.803 -0.394 0.000 0.852 160 Q CB 3.012 31.167 28.738 -0.971 0.000 1.287 160 Q HN 0.602 nan 8.270 nan 0.000 0.448 161 I N 1.762 122.299 120.570 -0.055 0.000 2.411 161 I HA 0.519 4.818 4.170 0.215 0.000 0.284 161 I C -0.554 175.662 176.117 0.166 0.000 1.012 161 I CA -0.771 60.565 61.300 0.060 0.000 1.119 161 I CB 1.611 39.617 38.000 0.011 0.000 1.261 161 I HN 0.564 nan 8.210 nan 0.000 0.448 162 A N 5.413 128.395 122.820 0.270 0.000 2.292 162 A HA 0.945 5.394 4.320 0.215 0.000 0.319 162 A C -0.376 177.395 177.584 0.311 0.000 1.206 162 A CA -0.371 51.862 52.037 0.327 0.000 0.835 162 A CB 1.177 20.369 19.000 0.320 0.000 1.164 162 A HN 0.833 nan 8.150 nan 0.000 0.505 163 A N 1.666 124.637 122.820 0.253 0.000 2.547 163 A HA 0.599 5.048 4.320 0.215 0.000 0.297 163 A C -0.833 176.446 177.584 -0.510 0.000 1.056 163 A CA -0.585 51.456 52.037 0.007 0.000 0.688 163 A CB 0.503 19.483 19.000 -0.033 0.000 1.282 163 A HN 1.110 nan 8.150 nan 0.000 0.400 164 H N 0.856 119.351 119.070 -0.959 0.000 2.803 164 H HA 0.220 4.906 4.556 0.216 0.000 0.330 164 H C 1.025 176.042 175.328 -0.519 0.000 1.057 164 H CA 0.474 55.821 56.048 -1.168 0.000 1.458 164 H CB 0.856 30.092 29.762 -0.876 0.000 1.470 164 H HN 0.782 nan 8.280 nan 0.000 0.560 165 E N 3.145 123.127 120.200 -0.363 0.000 2.204 165 E HA -0.175 4.304 4.350 0.215 0.000 0.195 165 E C 0.826 177.426 176.600 0.000 0.000 0.990 165 E CA 1.030 57.337 56.400 -0.155 0.000 0.821 165 E CB 0.220 29.819 29.700 -0.169 0.000 0.750 165 E HN 0.765 nan 8.360 nan 0.000 0.477 166 E N -0.120 120.218 120.200 0.229 0.000 2.479 166 E HA 0.000 4.479 4.350 0.215 0.000 0.193 166 E C 1.319 177.896 176.600 -0.037 0.000 1.049 166 E CA -0.004 56.446 56.400 0.083 0.000 0.870 166 E CB 0.816 30.568 29.700 0.087 0.000 0.944 166 E HN 0.052 nan 8.360 nan 0.000 0.492 167 V N -0.160 119.721 119.914 -0.054 0.000 2.996 167 V HA 0.059 4.308 4.120 0.215 0.000 0.235 167 V C 0.510 176.558 176.094 -0.076 0.000 1.205 167 V CA 0.303 62.547 62.300 -0.095 0.000 1.225 167 V CB 1.311 33.055 31.823 -0.133 0.000 0.995 167 V HN -0.118 nan 8.190 nan 0.000 0.484 168 V N 3.062 122.924 119.914 -0.086 0.000 2.350 168 V HA 0.417 4.665 4.120 0.215 0.000 0.285 168 V C -2.585 173.442 176.094 -0.111 0.000 1.014 168 V CA -1.915 60.331 62.300 -0.090 0.000 0.831 168 V CB 1.192 32.960 31.823 -0.090 0.000 1.000 168 V HN 0.304 nan 8.190 nan 0.000 0.433 169 P HA 0.134 nan 4.420 nan 0.000 0.266 169 P C 1.204 178.392 177.300 -0.186 0.000 1.195 169 P CA 0.065 63.096 63.100 -0.116 0.000 0.768 169 P CB 0.817 32.466 31.700 -0.086 0.000 0.838 170 L N 2.005 123.084 121.223 -0.240 0.000 2.021 170 L HA -0.280 4.189 4.340 0.215 0.000 0.215 170 L C 1.982 178.480 176.870 -0.620 0.000 1.074 170 L CA 2.206 56.765 54.840 -0.469 0.000 0.760 170 L CB -0.723 41.085 42.059 -0.418 0.000 0.889 170 L HN 0.511 nan 8.230 nan 0.000 0.433 171 D N -0.997 119.227 120.400 -0.294 0.000 2.178 171 D HA -0.219 4.550 4.640 0.215 0.000 0.201 171 D C 1.765 178.018 176.300 -0.078 0.000 0.980 171 D CA 1.123 55.060 54.000 -0.106 0.000 0.842 171 D CB -0.378 40.419 40.800 -0.005 0.000 0.948 171 D HN 0.320 nan 8.370 nan 0.000 0.472 172 E N 0.011 120.143 120.200 -0.114 0.000 2.072 172 E HA -0.064 4.415 4.350 0.215 0.000 0.190 172 E C 2.222 178.769 176.600 -0.088 0.000 0.982 172 E CA 0.193 56.545 56.400 -0.080 0.000 0.803 172 E CB -0.450 29.205 29.700 -0.075 0.000 0.755 172 E HN 0.295 nan 8.360 nan 0.000 0.453 173 L N 0.510 121.640 121.223 -0.154 0.000 2.042 173 L HA -0.196 4.273 4.340 0.215 0.000 0.210 173 L C 2.202 179.069 176.870 -0.005 0.000 1.076 173 L CA 1.675 56.445 54.840 -0.117 0.000 0.749 173 L CB -0.754 41.198 42.059 -0.177 0.000 0.893 173 L HN 0.151 nan 8.230 nan 0.000 0.432 174 Y N -0.434 119.863 120.300 -0.005 0.000 2.181 174 Y HA -0.255 4.424 4.550 0.215 0.000 0.288 174 Y C 2.574 178.408 175.900 -0.110 0.000 1.146 174 Y CA 1.022 59.123 58.100 0.002 0.000 1.164 174 Y CB -0.234 38.246 38.460 0.033 0.000 0.982 174 Y HN 0.167 nan 8.280 nan 0.000 0.515 175 K N 0.470 120.913 120.400 0.072 0.000 2.063 175 K HA -0.197 4.252 4.320 0.215 0.000 0.208 175 K C 1.864 178.422 176.600 -0.070 0.000 1.048 175 K CA 1.696 57.975 56.287 -0.013 0.000 0.928 175 K CB -0.329 32.166 32.500 -0.009 0.000 0.713 175 K HN 0.329 nan 8.250 nan 0.000 0.442 176 I N 0.682 121.212 120.570 -0.066 0.000 2.208 176 I HA -0.361 3.937 4.170 0.215 0.000 0.245 176 I C 2.428 178.460 176.117 -0.142 0.000 1.097 176 I CA 0.994 62.241 61.300 -0.088 0.000 1.363 176 I CB -0.304 37.655 38.000 -0.068 0.000 1.051 176 I HN 0.250 nan 8.210 nan 0.000 0.413 177 C N 0.631 119.819 119.300 -0.185 0.000 2.440 177 C HA -0.115 4.474 4.460 0.215 0.000 0.278 177 C C 2.707 177.384 174.990 -0.522 0.000 1.295 177 C CA 0.692 59.507 59.018 -0.339 0.000 1.738 177 C CB -0.905 26.613 27.740 -0.371 0.000 1.987 177 C HN 0.421 nan 8.230 nan 0.000 0.492 178 K N 0.675 120.769 120.400 -0.510 0.000 2.097 178 K HA -0.053 4.396 4.320 0.215 0.000 0.205 178 K C 1.709 178.200 176.600 -0.182 0.000 1.050 178 K CA 1.202 57.273 56.287 -0.360 0.000 0.938 178 K CB -0.192 32.180 32.500 -0.212 0.000 0.718 178 K HN 0.505 nan 8.250 nan 0.000 0.442 179 I N 1.036 121.517 120.570 -0.149 0.000 2.179 179 I HA -0.284 4.015 4.170 0.215 0.000 0.242 179 I C 2.512 178.566 176.117 -0.105 0.000 1.088 179 I CA 1.169 62.409 61.300 -0.100 0.000 1.357 179 I CB -0.400 37.548 38.000 -0.086 0.000 1.051 179 I HN 0.142 nan 8.210 nan 0.000 0.409 180 A N 0.710 123.444 122.820 -0.143 0.000 1.940 180 A HA -0.271 4.178 4.320 0.215 0.000 0.219 180 A C 2.313 179.832 177.584 -0.108 0.000 1.176 180 A CA 2.006 53.951 52.037 -0.154 0.000 0.631 180 A CB -0.564 18.319 19.000 -0.195 0.000 0.814 180 A HN 0.316 nan 8.150 nan 0.000 0.446 181 R N 0.326 120.764 120.500 -0.103 0.000 2.096 181 R HA -0.103 4.365 4.340 0.215 0.000 0.235 181 R C 1.858 178.175 176.300 0.029 0.000 1.127 181 R CA 2.087 58.177 56.100 -0.017 0.000 0.968 181 R CB -0.496 29.796 30.300 -0.013 0.000 0.861 181 R HN 0.688 nan 8.270 nan 0.000 0.440 182 E N -0.203 119.998 120.200 0.001 0.000 2.072 182 E HA -0.112 4.367 4.350 0.215 0.000 0.190 182 E C 1.912 178.538 176.600 0.043 0.000 0.982 182 E CA 1.273 57.689 56.400 0.027 0.000 0.803 182 E CB -0.082 29.622 29.700 0.007 0.000 0.755 182 E HN 0.319 nan 8.360 nan 0.000 0.453 183 L N 0.749 121.984 121.223 0.021 0.000 2.201 183 L HA -0.103 4.366 4.340 0.215 0.000 0.212 183 L C 2.449 179.401 176.870 0.137 0.000 1.105 183 L CA 1.347 56.219 54.840 0.053 0.000 0.775 183 L CB -0.451 41.596 42.059 -0.019 0.000 0.913 183 L HN 0.258 nan 8.230 nan 0.000 0.440 184 T N -2.885 111.733 114.554 0.108 0.000 3.107 184 T HA 0.069 4.548 4.350 0.215 0.000 0.249 184 T C 0.729 175.552 174.700 0.205 0.000 1.096 184 T CA -0.220 61.993 62.100 0.189 0.000 1.012 184 T CB -0.047 68.888 68.868 0.112 0.000 0.977 184 T HN 0.015 nan 8.240 nan 0.000 0.527 185 L N 2.885 124.203 121.223 0.159 0.000 2.423 185 L HA 0.463 4.932 4.340 0.215 0.000 0.249 185 L C -0.862 176.057 176.870 0.081 0.000 1.276 185 L CA 0.069 54.995 54.840 0.144 0.000 1.199 185 L CB -0.747 41.391 42.059 0.131 0.000 1.407 185 L HN 0.168 nan 8.230 nan 0.000 0.410 186 D N 1.122 121.560 120.400 0.064 0.000 2.804 186 D HA 0.027 4.796 4.640 0.215 0.000 0.209 186 D C 0.571 176.811 176.300 -0.101 0.000 1.314 186 D CA -0.075 53.901 54.000 -0.040 0.000 0.894 186 D CB 1.341 42.113 40.800 -0.047 0.000 1.615 186 D HN 0.587 nan 8.370 nan 0.000 0.571 187 E N 2.498 122.621 120.200 -0.128 0.000 2.409 187 E HA -0.110 4.369 4.350 0.215 0.000 0.198 187 E C 0.730 177.240 176.600 -0.150 0.000 1.024 187 E CA 0.684 57.014 56.400 -0.118 0.000 0.861 187 E CB 0.201 29.835 29.700 -0.111 0.000 0.788 187 E HN 0.298 nan 8.360 nan 0.000 0.521 188 K N 0.156 120.369 120.400 -0.311 0.000 2.148 188 K HA -0.117 4.332 4.320 0.215 0.000 0.204 188 K C 0.062 176.538 176.600 -0.207 0.000 1.050 188 K CA 1.394 57.449 56.287 -0.387 0.000 0.942 188 K CB -0.025 32.047 32.500 -0.714 0.000 0.724 188 K HN 0.432 nan 8.250 nan 0.000 0.446 189 Y N -1.455 118.971 120.300 0.209 0.000 2.634 189 Y HA 0.368 5.046 4.550 0.214 0.000 0.300 189 Y C -0.591 175.522 175.900 0.356 0.000 0.977 189 Y CA -0.912 57.431 58.100 0.404 0.000 1.134 189 Y CB -0.354 38.279 38.460 0.290 0.000 1.161 189 Y HN -0.196 nan 8.280 nan 0.000 0.623 190 M N 3.743 123.558 119.600 0.358 0.000 2.266 190 M HA 0.375 4.984 4.480 0.215 0.000 0.340 190 M C -0.413 176.172 176.300 0.475 0.000 1.486 190 M CA -0.487 54.994 55.300 0.301 0.000 1.209 190 M CB 0.305 32.940 32.600 0.058 0.000 1.714 190 M HN 0.451 nan 8.290 nan 0.000 0.459 191 V N 3.797 123.999 119.914 0.480 0.000 2.472 191 V HA 0.710 4.959 4.120 0.215 0.000 0.290 191 V C 0.956 177.292 176.094 0.402 0.000 1.037 191 V CA -0.016 62.560 62.300 0.459 0.000 0.908 191 V CB 1.129 33.153 31.823 0.335 0.000 0.985 191 V HN 0.914 nan 8.190 nan 0.000 0.454 192 G N 4.240 113.144 108.800 0.174 0.000 2.418 192 G HA2 -0.072 4.017 3.960 0.215 0.000 0.217 192 G HA3 -0.072 4.017 3.960 0.215 0.000 0.217 192 G C 0.799 175.639 174.900 -0.099 0.000 1.158 192 G CA 0.760 45.684 45.100 -0.295 0.000 0.771 192 G HN 0.897 nan 8.290 nan 0.000 0.545 193 R N -0.900 119.593 120.500 -0.012 0.000 2.548 193 R HA 0.478 4.947 4.340 0.215 0.000 0.280 193 R C -1.818 174.511 176.300 0.048 0.000 1.061 193 R CA -0.533 55.571 56.100 0.006 0.000 0.915 193 R CB 2.151 32.415 30.300 -0.060 0.000 1.210 193 R HN -0.038 nan 8.270 nan 0.000 0.442 194 V N 6.177 126.151 119.914 0.101 0.000 2.439 194 V HA 0.481 4.730 4.120 0.215 0.000 0.282 194 V C 0.023 176.227 176.094 0.183 0.000 1.039 194 V CA -0.477 61.883 62.300 0.099 0.000 0.913 194 V CB 1.548 33.417 31.823 0.077 0.000 0.983 194 V HN 0.619 nan 8.190 nan 0.000 0.460 195 I N 3.781 124.409 120.570 0.097 0.000 2.418 195 I HA 0.599 4.898 4.170 0.215 0.000 0.287 195 I C 0.392 176.599 176.117 0.151 0.000 1.008 195 I CA -0.678 60.689 61.300 0.110 0.000 1.104 195 I CB 1.848 39.848 38.000 -0.000 0.000 1.264 195 I HN 0.648 nan 8.210 nan 0.000 0.438 196 A N 6.903 129.896 122.820 0.289 0.000 2.409 196 A HA 0.497 4.946 4.320 0.215 0.000 0.267 196 A C 0.177 177.890 177.584 0.214 0.000 1.127 196 A CA -0.287 51.928 52.037 0.296 0.000 0.795 196 A CB 0.110 19.424 19.000 0.524 0.000 1.061 196 A HN 0.646 nan 8.150 nan 0.000 0.502 197 R N 3.332 123.943 120.500 0.186 0.000 2.868 197 R HA 0.267 4.736 4.340 0.215 0.000 0.289 197 R C -2.962 173.470 176.300 0.220 0.000 1.443 197 R CA -1.850 54.369 56.100 0.199 0.000 1.651 197 R CB 0.651 31.098 30.300 0.245 0.000 1.242 197 R HN 0.548 nan 8.270 nan 0.000 0.621 198 P HA 0.091 nan 4.420 nan 0.000 0.269 198 P C -0.510 176.862 177.300 0.119 0.000 1.209 198 P CA 0.063 63.197 63.100 0.056 0.000 0.776 198 P CB 0.466 32.153 31.700 -0.022 0.000 0.876 199 F N 1.113 120.986 119.950 -0.129 0.000 2.629 199 F HA 0.751 5.406 4.527 0.214 0.000 0.316 199 F C -0.868 174.696 175.800 -0.393 0.000 1.081 199 F CA -1.349 56.547 58.000 -0.174 0.000 0.954 199 F CB 1.122 40.035 39.000 -0.146 0.000 1.337 199 F HN 0.312 nan 8.300 nan 0.000 0.474 200 V N -1.196 118.630 119.914 -0.146 0.000 3.156 200 V HA 1.094 5.342 4.120 0.215 0.000 0.311 200 V C 0.023 176.235 176.094 0.197 0.000 1.208 200 V CA -0.544 61.540 62.300 -0.361 0.000 1.063 200 V CB 0.735 32.477 31.823 -0.134 0.000 1.098 200 V HN 2.257 nan 8.190 nan 0.000 0.452 201 G N 0.393 109.376 108.800 0.306 0.000 2.466 201 G HA2 0.248 4.337 3.960 0.215 0.000 0.316 201 G HA3 0.248 4.337 3.960 0.215 0.000 0.316 201 G C -0.892 174.222 174.900 0.358 0.000 1.270 201 G CA -0.034 45.251 45.100 0.308 0.000 0.982 201 G HN 1.671 nan 8.290 nan 0.000 0.506 202 E N -0.646 119.482 120.200 -0.120 0.000 2.359 202 E HA 0.667 5.146 4.350 0.215 0.000 0.266 202 E C -3.047 173.005 176.600 -0.914 0.000 0.920 202 E CA -2.166 54.082 56.400 -0.253 0.000 0.788 202 E CB 1.594 31.229 29.700 -0.109 0.000 1.279 202 E HN 0.275 nan 8.360 nan 0.000 0.438 203 P HA 0.057 nan 4.420 nan 0.000 0.261 203 P C 0.645 177.706 177.300 -0.397 0.000 1.183 203 P CA 1.986 64.801 63.100 -0.475 0.000 0.761 203 P CB 0.133 31.799 31.700 -0.057 0.000 0.785 204 G N 2.750 111.333 108.800 -0.362 0.000 2.176 204 G HA2 -0.275 3.814 3.960 0.215 0.000 0.253 204 G HA3 -0.275 3.814 3.960 0.215 0.000 0.253 204 G C 0.357 175.125 174.900 -0.220 0.000 0.979 204 G CA 0.140 45.118 45.100 -0.203 0.000 0.641 204 G HN 0.699 nan 8.290 nan 0.000 0.530 205 N N -0.672 117.799 118.700 -0.383 0.000 2.605 205 N HA 0.268 5.137 4.740 0.215 0.000 0.265 205 N C -0.545 174.837 175.510 -0.214 0.000 1.625 205 N CA -0.432 52.479 53.050 -0.231 0.000 0.862 205 N CB 0.131 38.523 38.487 -0.159 0.000 1.415 205 N HN 0.132 nan 8.380 nan 0.000 0.513 206 F N 1.262 121.235 119.950 0.039 0.000 2.385 206 F HA 0.355 5.011 4.527 0.214 0.000 0.336 206 F C 1.043 176.861 175.800 0.030 0.000 1.100 206 F CA -0.207 57.835 58.000 0.070 0.000 1.116 206 F CB 1.643 40.641 39.000 -0.004 0.000 1.166 206 F HN 0.002 nan 8.300 nan 0.000 0.511 207 T N 0.457 115.182 114.554 0.285 0.000 2.886 207 T HA 0.513 4.992 4.350 0.215 0.000 0.292 207 T C -0.540 174.265 174.700 0.174 0.000 1.012 207 T CA -1.222 60.974 62.100 0.159 0.000 0.982 207 T CB 1.395 70.323 68.868 0.100 0.000 1.018 207 T HN 0.503 nan 8.240 nan 0.000 0.451 208 R N 1.669 122.245 120.500 0.127 0.000 2.543 208 R HA 0.491 4.960 4.340 0.215 0.000 0.277 208 R C 0.928 177.285 176.300 0.095 0.000 1.074 208 R CA -0.302 55.879 56.100 0.135 0.000 1.076 208 R CB 0.550 30.913 30.300 0.105 0.000 0.993 208 R HN 0.895 nan 8.270 nan 0.000 0.459 209 T N -0.657 113.949 114.554 0.086 0.000 2.927 209 T HA 0.306 4.785 4.350 0.215 0.000 0.281 209 T C -1.891 172.846 174.700 0.061 0.000 0.998 209 T CA -1.994 60.140 62.100 0.057 0.000 1.019 209 T CB 1.613 70.501 68.868 0.033 0.000 1.061 209 T HN 0.300 nan 8.240 nan 0.000 0.518 210 P HA 0.122 nan 4.420 nan 0.000 0.244 210 P C 0.348 177.692 177.300 0.073 0.000 1.211 210 P CA 0.381 63.510 63.100 0.049 0.000 0.760 210 P CB -0.461 31.260 31.700 0.035 0.000 0.961 211 N N -0.482 118.277 118.700 0.097 0.000 2.449 211 N HA -0.025 4.844 4.740 0.215 0.000 0.191 211 N C 0.814 176.471 175.510 0.244 0.000 1.161 211 N CA -0.302 52.846 53.050 0.165 0.000 0.863 211 N CB -0.131 38.438 38.487 0.135 0.000 0.980 211 N HN 0.101 nan 8.380 nan 0.000 0.458 212 R N 1.404 122.004 120.500 0.166 0.000 2.583 212 R HA -0.058 4.411 4.340 0.215 0.000 0.274 212 R C -1.006 175.382 176.300 0.146 0.000 0.998 212 R CA 0.651 56.848 56.100 0.162 0.000 1.081 212 R CB 0.176 30.524 30.300 0.080 0.000 0.940 212 R HN 0.238 nan 8.270 nan 0.000 0.413 213 H N 1.649 120.740 119.070 0.035 0.000 2.806 213 H HA 0.308 4.995 4.556 0.217 0.000 0.367 213 H C -1.456 173.694 175.328 -0.297 0.000 1.136 213 H CA -0.713 55.208 56.048 -0.211 0.000 1.178 213 H CB 1.625 31.122 29.762 -0.442 0.000 1.718 213 H HN 0.621 nan 8.280 nan 0.000 0.540 214 D N 2.315 122.278 120.400 -0.728 0.000 2.185 214 D HA 0.205 4.974 4.640 0.215 0.000 0.247 214 D C -0.995 174.913 176.300 -0.654 0.000 1.027 214 D CA -0.092 53.627 54.000 -0.469 0.000 0.861 214 D CB 1.015 41.621 40.800 -0.323 0.000 1.202 214 D HN 0.390 nan 8.370 nan 0.000 0.453 215 Y N 0.681 120.979 120.300 -0.003 0.000 2.555 215 Y HA 0.577 5.256 4.550 0.216 0.000 0.326 215 Y C 0.272 176.185 175.900 0.020 0.000 0.984 215 Y CA -1.002 57.119 58.100 0.036 0.000 1.298 215 Y CB 1.099 39.596 38.460 0.063 0.000 1.094 215 Y HN 0.364 nan 8.280 nan 0.000 0.500 216 A N 3.367 126.239 122.820 0.086 0.000 2.269 216 A HA 0.822 5.271 4.320 0.215 0.000 0.319 216 A C -0.747 176.921 177.584 0.140 0.000 1.110 216 A CA -0.750 51.329 52.037 0.070 0.000 0.847 216 A CB 0.884 19.886 19.000 0.003 0.000 1.161 216 A HN 0.739 nan 8.150 nan 0.000 0.497 217 L N 1.259 122.593 121.223 0.185 0.000 2.325 217 L HA 0.320 4.789 4.340 0.215 0.000 0.279 217 L C 0.316 177.322 176.870 0.227 0.000 1.054 217 L CA -0.591 54.414 54.840 0.276 0.000 0.804 217 L CB 1.396 43.733 42.059 0.465 0.000 1.200 217 L HN 0.727 nan 8.230 nan 0.000 0.436 218 K N 2.743 123.223 120.400 0.134 0.000 2.258 218 K HA 0.243 4.691 4.320 0.215 0.000 0.264 218 K C -2.291 174.071 176.600 -0.396 0.000 1.007 218 K CA -1.592 54.673 56.287 -0.036 0.000 0.941 218 K CB 0.196 32.698 32.500 0.004 0.000 0.966 218 K HN 0.260 nan 8.250 nan 0.000 0.480 219 P HA -0.074 nan 4.420 nan 0.000 0.267 219 P C -0.544 176.343 177.300 -0.687 0.000 1.200 219 P CA 0.165 62.170 63.100 -1.825 0.000 0.772 219 P CB 0.212 31.156 31.700 -1.260 0.000 0.855 220 F N 2.489 122.134 119.950 -0.507 0.000 2.651 220 F HA 0.469 5.127 4.527 0.218 0.000 0.369 220 F C 1.492 177.277 175.800 -0.026 0.000 1.187 220 F CA -0.003 57.946 58.000 -0.086 0.000 1.335 220 F CB -1.303 37.758 39.000 0.102 0.000 1.707 220 F HN 0.399 nan 8.300 nan 0.000 0.637 221 G N 0.541 109.400 108.800 0.098 0.000 2.337 221 G HA2 0.099 4.188 3.960 0.215 0.000 0.310 221 G HA3 0.099 4.188 3.960 0.215 0.000 0.310 221 G C -1.136 173.782 174.900 0.031 0.000 1.534 221 G CA -1.433 43.725 45.100 0.098 0.000 0.982 221 G HN 0.146 nan 8.290 nan 0.000 0.672 222 R N 0.772 121.300 120.500 0.048 0.000 2.347 222 R HA 0.463 4.931 4.340 0.215 0.000 0.304 222 R C 1.044 177.370 176.300 0.044 0.000 1.072 222 R CA 0.313 56.429 56.100 0.027 0.000 0.980 222 R CB 0.712 31.029 30.300 0.029 0.000 0.986 222 R HN 0.763 nan 8.270 nan 0.000 0.448 223 T N -1.812 112.756 114.554 0.022 0.000 2.862 223 T HA 0.130 4.609 4.350 0.215 0.000 0.276 223 T C 1.534 176.250 174.700 0.026 0.000 0.974 223 T CA -0.979 61.148 62.100 0.045 0.000 0.966 223 T CB 1.121 70.000 68.868 0.019 0.000 1.072 223 T HN 0.185 nan 8.240 nan 0.000 0.538 224 V N 0.829 120.765 119.914 0.036 0.000 2.469 224 V HA -0.179 4.070 4.120 0.215 0.000 0.251 224 V C 2.713 178.794 176.094 -0.022 0.000 1.064 224 V CA 1.963 64.271 62.300 0.015 0.000 1.066 224 V CB -1.075 30.761 31.823 0.020 0.000 0.667 224 V HN 0.807 nan 8.190 nan 0.000 0.461 225 M N -0.023 119.540 119.600 -0.060 0.000 2.086 225 M HA -0.221 4.388 4.480 0.215 0.000 0.261 225 M C 2.036 178.302 176.300 -0.055 0.000 1.067 225 M CA 2.308 57.555 55.300 -0.088 0.000 1.116 225 M CB -0.740 31.751 32.600 -0.182 0.000 1.348 225 M HN 0.394 nan 8.290 nan 0.000 0.407 226 N N -0.145 118.529 118.700 -0.043 0.000 2.094 226 N HA -0.186 4.683 4.740 0.215 0.000 0.191 226 N C 1.622 177.132 175.510 0.000 0.000 1.023 226 N CA 1.314 54.353 53.050 -0.019 0.000 0.857 226 N CB -0.046 38.435 38.487 -0.010 0.000 1.013 226 N HN 0.278 nan 8.380 nan 0.000 0.426 227 E N 0.658 120.864 120.200 0.010 0.000 2.106 227 E HA -0.092 4.387 4.350 0.215 0.000 0.192 227 E C 2.139 178.773 176.600 0.057 0.000 0.984 227 E CA 0.570 56.989 56.400 0.032 0.000 0.806 227 E CB -0.266 29.455 29.700 0.035 0.000 0.750 227 E HN 0.454 nan 8.360 nan 0.000 0.458 228 L N 0.786 122.029 121.223 0.034 0.000 2.017 228 L HA -0.170 4.299 4.340 0.215 0.000 0.208 228 L C 2.710 179.639 176.870 0.097 0.000 1.073 228 L CA 1.361 56.239 54.840 0.064 0.000 0.745 228 L CB -0.430 41.579 42.059 -0.084 0.000 0.894 228 L HN 0.083 nan 8.230 nan 0.000 0.432 229 K N 0.151 120.566 120.400 0.025 0.000 2.063 229 K HA -0.218 4.231 4.320 0.215 0.000 0.208 229 K C 1.573 178.176 176.600 0.005 0.000 1.048 229 K CA 1.900 58.191 56.287 0.007 0.000 0.928 229 K CB -0.008 32.484 32.500 -0.013 0.000 0.713 229 K HN 0.220 nan 8.250 nan 0.000 0.442 230 D N -0.068 120.341 120.400 0.014 0.000 2.264 230 D HA -0.053 4.716 4.640 0.215 0.000 0.208 230 D C 1.013 177.314 176.300 0.001 0.000 0.966 230 D CA 0.797 54.801 54.000 0.006 0.000 0.864 230 D CB 0.174 40.982 40.800 0.013 0.000 0.933 230 D HN 0.046 nan 8.370 nan 0.000 0.499 231 S N 0.060 115.774 115.700 0.023 0.000 2.582 231 S HA 0.012 4.611 4.470 0.215 0.000 0.234 231 S C 0.005 174.487 174.600 -0.197 0.000 0.961 231 S CA -0.224 57.963 58.200 -0.022 0.000 0.953 231 S CB 0.304 63.572 63.200 0.112 0.000 0.800 231 S HN 0.087 nan 8.310 nan 0.000 0.471 232 D N 0.066 120.384 120.400 -0.136 0.000 2.981 232 D HA -0.192 4.577 4.640 0.215 0.000 0.223 232 D C -0.695 175.450 176.300 -0.258 0.000 1.151 232 D CA 0.723 54.616 54.000 -0.178 0.000 0.827 232 D CB -1.669 39.020 40.800 -0.186 0.000 1.101 232 D HN 0.509 nan 8.370 nan 0.000 0.426 233 Y N 0.569 120.808 120.300 -0.102 0.000 2.316 233 Y HA 0.338 5.018 4.550 0.215 0.000 0.324 233 Y C 1.390 177.209 175.900 -0.135 0.000 1.267 233 Y CA -0.581 57.421 58.100 -0.163 0.000 1.311 233 Y CB 0.676 38.943 38.460 -0.322 0.000 1.267 233 Y HN -0.104 nan 8.280 nan 0.000 0.516 234 D N 1.355 121.802 120.400 0.079 0.000 2.350 234 D HA 0.244 5.013 4.640 0.215 0.000 0.249 234 D C -0.999 175.251 176.300 -0.083 0.000 1.119 234 D CA 0.195 54.195 54.000 -0.001 0.000 0.886 234 D CB 1.716 42.546 40.800 0.049 0.000 1.195 234 D HN 0.132 nan 8.370 nan 0.000 0.437 235 V N 4.207 124.058 119.914 -0.105 0.000 2.385 235 V HA 0.261 4.510 4.120 0.215 0.000 0.277 235 V C 0.197 176.220 176.094 -0.119 0.000 1.012 235 V CA -0.626 61.608 62.300 -0.111 0.000 0.832 235 V CB 0.830 32.612 31.823 -0.069 0.000 1.028 235 V HN 0.366 nan 8.190 nan 0.000 0.436 236 I N 4.085 124.540 120.570 -0.192 0.000 2.297 236 I HA 0.630 4.929 4.170 0.215 0.000 0.291 236 I C 0.719 176.800 176.117 -0.059 0.000 1.033 236 I CA -0.173 61.021 61.300 -0.178 0.000 1.253 236 I CB 1.429 39.224 38.000 -0.341 0.000 1.396 236 I HN 0.608 nan 8.210 nan 0.000 0.476 237 A N 8.304 131.105 122.820 -0.032 0.000 2.274 237 A HA 0.783 5.232 4.320 0.215 0.000 0.309 237 A C -0.407 177.166 177.584 -0.018 0.000 1.226 237 A CA -0.389 51.643 52.037 -0.009 0.000 0.853 237 A CB 0.334 19.318 19.000 -0.027 0.000 1.146 237 A HN 0.703 nan 8.150 nan 0.000 0.518 238 I N 2.670 123.239 120.570 -0.002 0.000 2.406 238 I HA 0.596 4.894 4.170 0.215 0.000 0.290 238 I C 0.961 177.064 176.117 -0.023 0.000 0.999 238 I CA 0.227 61.530 61.300 0.005 0.000 1.124 238 I CB 1.576 39.609 38.000 0.056 0.000 1.289 238 I HN 1.094 nan 8.210 nan 0.000 0.441 239 G N 5.974 114.753 108.800 -0.035 0.000 2.509 239 G HA2 -0.234 3.855 3.960 0.215 0.000 0.256 239 G HA3 -0.234 3.855 3.960 0.215 0.000 0.256 239 G C 0.599 175.446 174.900 -0.088 0.000 1.152 239 G CA -0.315 44.752 45.100 -0.056 0.000 0.951 239 G HN 0.521 nan 8.290 nan 0.000 0.559 240 K N 0.679 121.009 120.400 -0.116 0.000 2.486 240 K HA 0.212 4.661 4.320 0.215 0.000 0.194 240 K C 2.559 179.038 176.600 -0.203 0.000 1.033 240 K CA 0.457 56.650 56.287 -0.157 0.000 1.004 240 K CB -0.264 32.130 32.500 -0.178 0.000 0.798 240 K HN 0.461 nan 8.250 nan 0.000 0.495 241 I N 0.740 121.189 120.570 -0.202 0.000 2.118 241 I HA -0.309 3.990 4.170 0.215 0.000 0.241 241 I C 2.389 178.482 176.117 -0.040 0.000 1.070 241 I CA 1.359 62.527 61.300 -0.219 0.000 1.327 241 I CB -1.243 36.559 38.000 -0.330 0.000 1.034 241 I HN 0.139 nan 8.210 nan 0.000 0.405 242 S N 0.465 116.142 115.700 -0.039 0.000 2.359 242 S HA -0.214 4.385 4.470 0.215 0.000 0.224 242 S C 1.690 176.286 174.600 -0.007 0.000 1.035 242 S CA 1.843 60.047 58.200 0.007 0.000 1.018 242 S CB -0.202 62.982 63.200 -0.027 0.000 0.876 242 S HN 0.373 nan 8.310 nan 0.000 0.448 243 D N 1.129 121.483 120.400 -0.077 0.000 2.123 243 D HA -0.065 4.704 4.640 0.215 0.000 0.196 243 D C 1.849 178.079 176.300 -0.117 0.000 0.992 243 D CA 1.194 55.130 54.000 -0.106 0.000 0.833 243 D CB -0.459 40.256 40.800 -0.142 0.000 0.954 243 D HN 0.472 nan 8.370 nan 0.000 0.455 244 I N -0.464 119.982 120.570 -0.207 0.000 2.264 244 I HA -0.272 4.026 4.170 0.215 0.000 0.248 244 I C 1.291 177.297 176.117 -0.184 0.000 1.111 244 I CA 1.120 62.210 61.300 -0.350 0.000 1.382 244 I CB -0.155 37.423 38.000 -0.703 0.000 1.060 244 I HN 0.050 nan 8.210 nan 0.000 0.418 245 Y N -0.359 119.993 120.300 0.086 0.000 2.524 245 Y HA 0.092 4.767 4.550 0.207 0.000 0.266 245 Y C 0.588 176.502 175.900 0.023 0.000 1.180 245 Y CA -0.319 57.850 58.100 0.115 0.000 1.244 245 Y CB -0.156 38.340 38.460 0.060 0.000 1.125 245 Y HN 0.096 nan 8.280 nan 0.000 0.524 246 D N 0.840 121.309 120.400 0.114 0.000 2.701 246 D HA -0.228 4.541 4.640 0.215 0.000 0.235 246 D C 1.395 177.721 176.300 0.044 0.000 1.155 246 D CA 1.426 55.457 54.000 0.051 0.000 0.649 246 D CB -1.083 39.748 40.800 0.052 0.000 1.050 246 D HN 0.691 nan 8.370 nan 0.000 0.425 247 G N -0.766 108.069 108.800 0.058 0.000 2.184 247 G HA2 -0.346 3.743 3.960 0.215 0.000 0.264 247 G HA3 -0.346 3.743 3.960 0.215 0.000 0.264 247 G C 0.027 174.944 174.900 0.027 0.000 0.975 247 G CA 0.352 45.470 45.100 0.030 0.000 0.642 247 G HN 0.484 nan 8.290 nan 0.000 0.536 248 E N 0.563 120.792 120.200 0.048 0.000 2.328 248 E HA 0.416 4.895 4.350 0.215 0.000 0.265 248 E C 1.330 177.913 176.600 -0.029 0.000 1.057 248 E CA 1.021 57.427 56.400 0.010 0.000 0.916 248 E CB 0.362 30.065 29.700 0.004 0.000 0.993 248 E HN 1.404 nan 8.360 nan 0.000 0.446 249 G N 2.297 111.078 108.800 -0.031 0.000 2.159 249 G HA2 -0.273 3.815 3.960 0.215 0.000 0.256 249 G HA3 -0.273 3.815 3.960 0.215 0.000 0.256 249 G C 0.298 175.170 174.900 -0.046 0.000 0.977 249 G CA 0.188 45.261 45.100 -0.045 0.000 0.652 249 G HN 0.399 nan 8.290 nan 0.000 0.531 250 V N 1.613 121.506 119.914 -0.034 0.000 2.432 250 V HA 0.533 4.782 4.120 0.215 0.000 0.275 250 V C 1.640 177.714 176.094 -0.033 0.000 1.043 250 V CA 0.756 63.036 62.300 -0.033 0.000 0.925 250 V CB 1.312 33.124 31.823 -0.019 0.000 0.985 250 V HN 0.661 nan 8.190 nan 0.000 0.466 251 T N 0.797 115.325 114.554 -0.043 0.000 3.023 251 T HA 0.219 4.698 4.350 0.215 0.000 0.249 251 T C 0.391 175.065 174.700 -0.044 0.000 1.050 251 T CA 0.179 62.255 62.100 -0.041 0.000 1.088 251 T CB 0.389 69.231 68.868 -0.043 0.000 0.946 251 T HN 0.617 nan 8.240 nan 0.000 0.480 252 E N 0.139 120.306 120.200 -0.055 0.000 2.321 252 E HA 0.539 5.018 4.350 0.215 0.000 0.278 252 E C -1.862 174.707 176.600 -0.050 0.000 0.902 252 E CA -0.618 55.750 56.400 -0.053 0.000 0.758 252 E CB 2.220 31.880 29.700 -0.066 0.000 1.213 252 E HN 0.097 nan 8.360 nan 0.000 0.426 253 S N 4.327 120.003 115.700 -0.040 0.000 2.532 253 S HA 0.564 5.163 4.470 0.215 0.000 0.299 253 S C -1.286 173.294 174.600 -0.033 0.000 1.105 253 S CA -0.640 57.537 58.200 -0.038 0.000 1.018 253 S CB 0.526 63.703 63.200 -0.038 0.000 1.021 253 S HN 0.474 nan 8.310 nan 0.000 0.483 254 L N 5.088 126.293 121.223 -0.029 0.000 2.316 254 L HA 0.547 5.016 4.340 0.215 0.000 0.280 254 L C 0.513 177.369 176.870 -0.023 0.000 1.006 254 L CA -0.708 54.120 54.840 -0.020 0.000 0.836 254 L CB 1.305 43.359 42.059 -0.008 0.000 1.221 254 L HN 0.599 nan 8.230 nan 0.000 0.418 255 R N 2.186 122.670 120.500 -0.027 0.000 2.590 255 R HA 0.338 4.807 4.340 0.215 0.000 0.274 255 R C -0.331 175.954 176.300 -0.025 0.000 1.061 255 R CA 0.092 56.172 56.100 -0.033 0.000 1.081 255 R CB 0.922 31.201 30.300 -0.035 0.000 0.984 255 R HN 0.723 nan 8.270 nan 0.000 0.448 256 T N 0.060 114.595 114.554 -0.032 0.000 2.916 256 T HA 0.366 4.845 4.350 0.215 0.000 0.292 256 T C 0.239 174.917 174.700 -0.038 0.000 1.055 256 T CA -1.021 61.062 62.100 -0.028 0.000 1.009 256 T CB 2.025 70.880 68.868 -0.023 0.000 1.118 256 T HN 0.648 nan 8.240 nan 0.000 0.497 257 K N 0.323 120.702 120.400 -0.034 0.000 2.380 257 K HA 0.318 4.767 4.320 0.215 0.000 0.198 257 K C 0.338 176.909 176.600 -0.049 0.000 1.070 257 K CA -0.018 56.246 56.287 -0.039 0.000 1.040 257 K CB 0.663 33.147 32.500 -0.027 0.000 0.903 257 K HN 0.851 nan 8.250 nan 0.000 0.549 258 S N -1.877 113.793 115.700 -0.051 0.000 2.615 258 S HA 0.200 4.798 4.470 0.215 0.000 0.268 258 S C -0.127 174.431 174.600 -0.070 0.000 1.146 258 S CA -0.919 57.242 58.200 -0.064 0.000 0.818 258 S CB 0.763 63.940 63.200 -0.039 0.000 1.111 258 S HN 0.075 nan 8.310 nan 0.000 0.465 259 N N -0.062 118.574 118.700 -0.106 0.000 2.104 259 N HA -0.122 4.747 4.740 0.215 0.000 0.190 259 N C 1.449 176.947 175.510 -0.019 0.000 1.024 259 N CA 1.575 54.557 53.050 -0.115 0.000 0.853 259 N CB -0.293 38.053 38.487 -0.234 0.000 1.008 259 N HN 0.460 nan 8.380 nan 0.000 0.424 260 M N 0.701 120.297 119.600 -0.006 0.000 2.159 260 M HA -0.125 4.484 4.480 0.215 0.000 0.263 260 M C 1.603 177.912 176.300 0.015 0.000 1.063 260 M CA 1.299 56.609 55.300 0.017 0.000 1.110 260 M CB -1.073 31.535 32.600 0.013 0.000 1.374 260 M HN 0.076 nan 8.290 nan 0.000 0.411 261 D N -0.009 120.392 120.400 0.002 0.000 2.144 261 D HA -0.084 4.685 4.640 0.215 0.000 0.199 261 D C 2.012 178.320 176.300 0.014 0.000 0.984 261 D CA 1.605 55.608 54.000 0.004 0.000 0.834 261 D CB -0.259 40.537 40.800 -0.007 0.000 0.955 261 D HN 0.355 nan 8.370 nan 0.000 0.465 262 G N 0.214 109.021 108.800 0.012 0.000 2.446 262 G HA2 -0.240 3.849 3.960 0.215 0.000 0.217 262 G HA3 -0.240 3.849 3.960 0.215 0.000 0.217 262 G C 1.535 176.475 174.900 0.066 0.000 1.168 262 G CA 0.930 46.050 45.100 0.033 0.000 0.771 262 G HN 0.194 nan 8.290 nan 0.000 0.551 263 M N 1.015 120.658 119.600 0.072 0.000 2.229 263 M HA -0.000 4.609 4.480 0.215 0.000 0.264 263 M C 1.928 178.258 176.300 0.050 0.000 1.063 263 M CA 0.854 56.202 55.300 0.079 0.000 1.114 263 M CB -0.937 31.709 32.600 0.077 0.000 1.387 263 M HN 0.110 nan 8.290 nan 0.000 0.420 264 D N 0.524 120.946 120.400 0.037 0.000 2.117 264 D HA -0.130 4.639 4.640 0.215 0.000 0.197 264 D C 1.995 178.320 176.300 0.042 0.000 0.987 264 D CA 1.181 55.199 54.000 0.029 0.000 0.829 264 D CB -0.081 40.731 40.800 0.021 0.000 0.961 264 D HN 0.160 nan 8.370 nan 0.000 0.460 265 K N 0.349 120.778 120.400 0.048 0.000 2.155 265 K HA -0.012 4.437 4.320 0.215 0.000 0.203 265 K C 1.851 178.506 176.600 0.092 0.000 1.052 265 K CA 0.050 56.372 56.287 0.058 0.000 0.948 265 K CB -0.516 32.011 32.500 0.045 0.000 0.728 265 K HN 0.044 nan 8.250 nan 0.000 0.448 266 L N 0.185 121.473 121.223 0.108 0.000 2.012 266 L HA -0.155 4.314 4.340 0.215 0.000 0.210 266 L C 1.783 178.724 176.870 0.119 0.000 1.073 266 L CA 1.570 56.502 54.840 0.153 0.000 0.748 266 L CB -0.495 41.652 42.059 0.146 0.000 0.891 266 L HN -0.048 nan 8.230 nan 0.000 0.431 267 V N -0.028 119.924 119.914 0.063 0.000 2.343 267 V HA -0.300 3.949 4.120 0.215 0.000 0.247 267 V C 2.284 178.424 176.094 0.075 0.000 1.051 267 V CA 1.925 64.247 62.300 0.036 0.000 1.036 267 V CB -0.851 30.980 31.823 0.014 0.000 0.654 267 V HN 0.476 nan 8.190 nan 0.000 0.451 268 D N 0.398 120.849 120.400 0.085 0.000 2.123 268 D HA -0.166 4.603 4.640 0.215 0.000 0.196 268 D C 2.392 178.784 176.300 0.154 0.000 0.992 268 D CA 2.145 56.202 54.000 0.096 0.000 0.833 268 D CB -0.466 40.378 40.800 0.072 0.000 0.954 268 D HN 0.649 nan 8.370 nan 0.000 0.455 269 T N -1.080 113.599 114.554 0.208 0.000 2.904 269 T HA -0.050 4.429 4.350 0.215 0.000 0.267 269 T C 2.334 177.391 174.700 0.594 0.000 1.059 269 T CA 0.435 62.744 62.100 0.348 0.000 1.137 269 T CB -0.583 68.466 68.868 0.301 0.000 0.879 269 T HN 0.091 nan 8.240 nan 0.000 0.467 270 L N 1.381 122.846 121.223 0.403 0.000 2.127 270 L HA -0.041 4.428 4.340 0.215 0.000 0.211 270 L C 2.428 179.429 176.870 0.219 0.000 1.089 270 L CA 1.128 56.113 54.840 0.241 0.000 0.757 270 L CB -0.611 41.403 42.059 -0.076 0.000 0.899 270 L HN 0.274 nan 8.230 nan 0.000 0.434 271 N N -0.647 118.163 118.700 0.184 0.000 2.467 271 N HA 0.061 4.930 4.740 0.215 0.000 0.184 271 N C 0.365 175.976 175.510 0.169 0.000 1.106 271 N CA 0.557 53.691 53.050 0.140 0.000 0.892 271 N CB 0.101 38.647 38.487 0.098 0.000 0.969 271 N HN 0.319 nan 8.380 nan 0.000 0.454 272 M N 0.294 120.052 119.600 0.263 0.000 2.233 272 M HA 0.094 4.703 4.480 0.215 0.000 0.355 272 M C -0.298 176.179 176.300 0.295 0.000 1.191 272 M CA -0.638 54.835 55.300 0.287 0.000 1.101 272 M CB 1.267 34.080 32.600 0.356 0.000 1.592 272 M HN -0.223 nan 8.290 nan 0.000 0.461 273 D N 4.148 124.665 120.400 0.195 0.000 2.402 273 D HA 0.306 5.075 4.640 0.215 0.000 0.235 273 D C -1.448 174.969 176.300 0.196 0.000 1.226 273 D CA 0.150 54.223 54.000 0.122 0.000 0.918 273 D CB -0.098 40.750 40.800 0.080 0.000 1.043 273 D HN 0.323 nan 8.370 nan 0.000 0.506 274 F N 0.043 120.031 119.950 0.063 0.000 2.650 274 F HA 0.751 5.404 4.527 0.210 0.000 0.320 274 F C -0.951 174.876 175.800 0.045 0.000 1.091 274 F CA -0.992 57.029 58.000 0.036 0.000 0.962 274 F CB 1.436 40.442 39.000 0.011 0.000 1.363 274 F HN -0.106 nan 8.300 nan 0.000 0.482 275 T N 1.584 116.264 114.554 0.210 0.000 2.890 275 T HA 0.723 5.202 4.350 0.215 0.000 0.295 275 T C -0.037 174.775 174.700 0.188 0.000 0.993 275 T CA -0.084 62.104 62.100 0.147 0.000 0.979 275 T CB 0.785 69.768 68.868 0.192 0.000 0.967 275 T HN 1.472 nan 8.240 nan 0.000 0.441 276 G N 2.324 111.091 108.800 -0.054 0.000 2.233 276 G HA2 0.237 4.326 3.960 0.215 0.000 0.162 276 G HA3 0.237 4.326 3.960 0.215 0.000 0.162 276 G C -2.185 172.653 174.900 -0.103 0.000 1.327 276 G CA -0.776 43.962 45.100 -0.603 0.000 1.187 276 G HN 0.791 nan 8.290 nan 0.000 0.479 277 L N 1.031 122.184 121.223 -0.117 0.000 2.341 277 L HA 0.852 5.321 4.340 0.215 0.000 0.278 277 L C 0.114 176.881 176.870 -0.172 0.000 1.005 277 L CA -0.211 54.588 54.840 -0.068 0.000 0.818 277 L CB 2.073 44.069 42.059 -0.105 0.000 1.259 277 L HN 0.986 nan 8.230 nan 0.000 0.418 278 S N 5.719 121.309 115.700 -0.184 0.000 2.456 278 S HA 0.565 5.164 4.470 0.215 0.000 0.316 278 S C -1.153 173.528 174.600 0.135 0.000 1.089 278 S CA -0.478 57.634 58.200 -0.146 0.000 1.101 278 S CB 0.234 63.338 63.200 -0.160 0.000 0.995 278 S HN 0.564 nan 8.310 nan 0.000 0.468 279 F N 6.302 126.257 119.950 0.007 0.000 2.500 279 F HA 0.537 5.182 4.527 0.196 0.000 0.349 279 F C -1.150 174.714 175.800 0.107 0.000 1.127 279 F CA -1.280 56.766 58.000 0.078 0.000 0.998 279 F CB 1.049 40.084 39.000 0.058 0.000 1.237 279 F HN 0.536 nan 8.300 nan 0.000 0.439 280 L N 6.186 127.695 121.223 0.477 0.000 2.317 280 L HA 0.486 4.955 4.340 0.215 0.000 0.281 280 L C -1.345 175.654 176.870 0.215 0.000 1.024 280 L CA -0.223 54.767 54.840 0.249 0.000 0.810 280 L CB 1.727 43.929 42.059 0.238 0.000 1.240 280 L HN 0.643 nan 8.230 nan 0.000 0.427 281 N N 3.941 122.688 118.700 0.080 0.000 2.417 281 N HA 0.488 5.357 4.740 0.215 0.000 0.274 281 N C -1.536 173.997 175.510 0.039 0.000 0.987 281 N CA -0.455 52.642 53.050 0.078 0.000 0.912 281 N CB 0.975 39.458 38.487 -0.007 0.000 1.177 281 N HN 0.706 nan 8.380 nan 0.000 0.490 282 L N 4.396 125.653 121.223 0.056 0.000 2.288 282 L HA 0.314 4.782 4.340 0.215 0.000 0.283 282 L C 0.901 177.727 176.870 -0.073 0.000 1.072 282 L CA -0.411 54.408 54.840 -0.035 0.000 0.862 282 L CB 1.257 43.306 42.059 -0.016 0.000 1.245 282 L HN 0.505 nan 8.230 nan 0.000 0.432 283 V N 2.021 121.863 119.914 -0.121 0.000 3.052 283 V HA -0.098 4.151 4.120 0.215 0.000 0.254 283 V C 1.557 177.553 176.094 -0.164 0.000 1.100 283 V CA 1.202 63.446 62.300 -0.093 0.000 1.112 283 V CB 0.156 31.931 31.823 -0.080 0.000 0.738 283 V HN 0.747 nan 8.190 nan 0.000 0.469 284 D N 0.510 120.727 120.400 -0.306 0.000 2.158 284 D HA -0.188 4.580 4.640 0.215 0.000 0.197 284 D C 1.903 178.024 176.300 -0.297 0.000 0.995 284 D CA 1.502 55.295 54.000 -0.345 0.000 0.846 284 D CB -0.310 40.294 40.800 -0.326 0.000 0.941 284 D HN 0.512 nan 8.370 nan 0.000 0.456 285 F N 0.961 120.838 119.950 -0.122 0.000 2.091 285 F HA -0.159 4.484 4.527 0.193 0.000 0.299 285 F C 2.302 177.836 175.800 -0.443 0.000 1.103 285 F CA 1.204 58.976 58.000 -0.380 0.000 1.228 285 F CB -0.925 37.892 39.000 -0.304 0.000 0.984 285 F HN -0.029 nan 8.300 nan 0.000 0.477 286 D N -0.483 119.902 120.400 -0.024 0.000 2.110 286 D HA -0.043 4.726 4.640 0.215 0.000 0.202 286 D C 2.196 178.514 176.300 0.030 0.000 0.975 286 D CA 1.293 55.289 54.000 -0.007 0.000 0.839 286 D CB -0.239 40.609 40.800 0.080 0.000 0.996 286 D HN 0.094 nan 8.370 nan 0.000 0.464 287 A N -0.142 122.671 122.820 -0.012 0.000 1.897 287 A HA 0.037 4.486 4.320 0.215 0.000 0.215 287 A C 2.236 179.723 177.584 -0.162 0.000 1.181 287 A CA 0.860 52.892 52.037 -0.008 0.000 0.620 287 A CB -0.517 18.440 19.000 -0.072 0.000 0.821 287 A HN 0.353 nan 8.150 nan 0.000 0.443 288 L N -2.970 117.977 121.223 -0.460 0.000 2.463 288 L HA 0.183 4.652 4.340 0.215 0.000 0.219 288 L C 1.800 178.171 176.870 -0.832 0.000 1.088 288 L CA 0.561 54.908 54.840 -0.821 0.000 0.849 288 L CB -0.079 41.117 42.059 -1.439 0.000 1.012 288 L HN 0.455 nan 8.230 nan 0.000 0.468 289 F N -1.466 118.429 119.950 -0.091 0.000 2.531 289 F HA 0.279 4.926 4.527 0.199 0.000 0.273 289 F C 2.394 178.218 175.800 0.039 0.000 0.960 289 F CA 0.312 58.270 58.000 -0.070 0.000 1.207 289 F CB -0.705 38.167 39.000 -0.213 0.000 1.012 289 F HN -0.150 nan 8.300 nan 0.000 0.738 290 G N 0.545 109.423 108.800 0.130 0.000 2.453 290 G HA2 -0.203 3.886 3.960 0.215 0.000 0.215 290 G HA3 -0.203 3.886 3.960 0.215 0.000 0.215 290 G C 1.395 176.355 174.900 0.099 0.000 1.201 290 G CA 1.081 46.302 45.100 0.202 0.000 0.784 290 G HN 0.302 nan 8.290 nan 0.000 0.545 291 H N 0.603 119.757 119.070 0.141 0.000 2.423 291 H HA 0.053 4.737 4.556 0.214 0.000 0.297 291 H C 2.551 177.927 175.328 0.080 0.000 1.075 291 H CA 1.008 57.120 56.048 0.108 0.000 1.342 291 H CB 0.083 29.887 29.762 0.069 0.000 1.395 291 H HN 0.312 nan 8.280 nan 0.000 0.530 292 R N 0.624 121.228 120.500 0.174 0.000 2.313 292 R HA 0.038 4.507 4.340 0.215 0.000 0.199 292 R C 0.102 176.478 176.300 0.127 0.000 0.958 292 R CA -0.189 55.982 56.100 0.119 0.000 1.047 292 R CB 0.417 30.759 30.300 0.070 0.000 0.955 292 R HN 0.016 nan 8.270 nan 0.000 0.481 293 R N 1.719 122.310 120.500 0.153 0.000 3.205 293 R HA -0.164 4.305 4.340 0.215 0.000 0.249 293 R C -0.904 175.464 176.300 0.114 0.000 0.937 293 R CA 0.675 56.856 56.100 0.135 0.000 0.641 293 R CB -2.070 28.292 30.300 0.102 0.000 1.114 293 R HN 0.295 nan 8.270 nan 0.000 0.451 294 D N 0.281 120.783 120.400 0.170 0.000 2.434 294 D HA 0.275 5.044 4.640 0.215 0.000 0.275 294 D C -1.243 175.126 176.300 0.115 0.000 1.172 294 D CA -2.231 51.858 54.000 0.148 0.000 0.916 294 D CB 1.056 42.015 40.800 0.265 0.000 1.041 294 D HN 0.027 nan 8.370 nan 0.000 0.501 295 P HA -0.180 nan 4.420 nan 0.000 0.218 295 P C 1.324 178.507 177.300 -0.195 0.000 1.149 295 P CA 0.828 63.808 63.100 -0.199 0.000 0.817 295 P CB 0.619 32.010 31.700 -0.516 0.000 0.785 296 Q N 0.756 120.419 119.800 -0.228 0.000 2.050 296 Q HA -0.074 4.395 4.340 0.215 0.000 0.202 296 Q C 2.402 178.383 176.000 -0.032 0.000 0.980 296 Q CA 2.402 58.233 55.803 0.048 0.000 0.840 296 Q CB -1.561 27.277 28.738 0.167 0.000 0.898 296 Q HN 0.197 nan 8.270 nan 0.000 0.424 297 G N -0.937 107.809 108.800 -0.089 0.000 2.422 297 G HA2 -0.286 3.803 3.960 0.215 0.000 0.218 297 G HA3 -0.286 3.803 3.960 0.215 0.000 0.218 297 G C 1.213 175.482 174.900 -1.052 0.000 1.146 297 G CA 0.851 45.689 45.100 -0.437 0.000 0.769 297 G HN 0.414 nan 8.290 nan 0.000 0.547 298 Y N 1.975 121.885 120.300 -0.650 0.000 2.145 298 Y HA -0.031 4.647 4.550 0.214 0.000 0.286 298 Y C 2.846 178.617 175.900 -0.214 0.000 1.145 298 Y CA 1.079 58.953 58.100 -0.378 0.000 1.148 298 Y CB -0.746 37.698 38.460 -0.027 0.000 0.981 298 Y HN 0.137 nan 8.280 nan 0.000 0.507 299 G N -0.513 108.331 108.800 0.075 0.000 2.446 299 G HA2 -0.270 3.819 3.960 0.215 0.000 0.217 299 G HA3 -0.270 3.819 3.960 0.215 0.000 0.217 299 G C 1.559 176.479 174.900 0.033 0.000 1.168 299 G CA 1.042 46.175 45.100 0.056 0.000 0.771 299 G HN 0.480 nan 8.290 nan 0.000 0.551 300 E N 0.502 120.680 120.200 -0.037 0.000 2.085 300 E HA -0.065 4.414 4.350 0.215 0.000 0.194 300 E C 2.905 179.499 176.600 -0.011 0.000 0.994 300 E CA 0.818 57.197 56.400 -0.036 0.000 0.801 300 E CB -0.193 29.466 29.700 -0.068 0.000 0.743 300 E HN 0.425 nan 8.360 nan 0.000 0.453 301 A N 0.969 123.740 122.820 -0.081 0.000 1.930 301 A HA -0.135 4.314 4.320 0.215 0.000 0.217 301 A C 2.164 179.985 177.584 0.396 0.000 1.175 301 A CA 0.932 53.018 52.037 0.082 0.000 0.627 301 A CB -0.526 18.458 19.000 -0.025 0.000 0.815 301 A HN 0.129 nan 8.150 nan 0.000 0.443 302 L N -0.793 120.667 121.223 0.396 0.000 2.083 302 L HA -0.250 4.219 4.340 0.215 0.000 0.209 302 L C 2.878 179.913 176.870 0.275 0.000 1.083 302 L CA 1.531 56.580 54.840 0.348 0.000 0.752 302 L CB -0.496 41.643 42.059 0.133 0.000 0.899 302 L HN 0.490 nan 8.230 nan 0.000 0.433 303 Q N -0.355 119.540 119.800 0.157 0.000 2.119 303 Q HA -0.209 4.260 4.340 0.215 0.000 0.201 303 Q C 2.059 178.109 176.000 0.083 0.000 0.972 303 Q CA 1.309 57.166 55.803 0.089 0.000 0.847 303 Q CB -0.046 28.720 28.738 0.047 0.000 0.903 303 Q HN 0.542 nan 8.270 nan 0.000 0.433 304 E N 0.104 120.372 120.200 0.114 0.000 2.077 304 E HA -0.217 4.262 4.350 0.215 0.000 0.193 304 E C 1.718 178.388 176.600 0.117 0.000 0.989 304 E CA 1.179 57.634 56.400 0.092 0.000 0.800 304 E CB -0.181 29.571 29.700 0.086 0.000 0.746 304 E HN 0.366 nan 8.360 nan 0.000 0.452 305 Y N 1.876 122.240 120.300 0.106 0.000 2.145 305 Y HA -0.260 4.327 4.550 0.061 0.000 0.286 305 Y C 1.822 177.755 175.900 0.055 0.000 1.145 305 Y CA 2.071 60.245 58.100 0.123 0.000 1.148 305 Y CB -0.383 38.264 38.460 0.313 0.000 0.981 305 Y HN -0.015 nan 8.280 nan 0.000 0.507 306 D N 0.024 120.290 120.400 -0.223 0.000 2.149 306 D HA -0.187 4.582 4.640 0.215 0.000 0.198 306 D C 2.136 178.259 176.300 -0.295 0.000 0.990 306 D CA 1.506 55.295 54.000 -0.352 0.000 0.839 306 D CB -0.325 40.415 40.800 -0.101 0.000 0.948 306 D HN 0.471 nan 8.370 nan 0.000 0.460 307 A N -0.162 122.556 122.820 -0.169 0.000 2.121 307 A HA -0.096 4.353 4.320 0.215 0.000 0.218 307 A C 1.964 179.443 177.584 -0.175 0.000 1.154 307 A CA 0.732 52.687 52.037 -0.137 0.000 0.679 307 A CB -0.268 18.690 19.000 -0.070 0.000 0.795 307 A HN 0.108 nan 8.150 nan 0.000 0.458 308 R N -0.560 119.805 120.500 -0.224 0.000 2.200 308 R HA 0.176 4.644 4.340 0.215 0.000 0.208 308 R C 1.739 177.849 176.300 -0.317 0.000 1.033 308 R CA 0.384 56.358 56.100 -0.209 0.000 1.000 308 R CB -0.713 29.505 30.300 -0.137 0.000 0.906 308 R HN 0.565 nan 8.270 nan 0.000 0.462 309 L N 0.879 121.812 121.223 -0.483 0.000 2.083 309 L HA -0.113 4.356 4.340 0.215 0.000 0.209 309 L C -0.659 175.604 176.870 -1.012 0.000 1.083 309 L CA 1.408 55.791 54.840 -0.761 0.000 0.752 309 L CB -1.381 40.151 42.059 -0.877 0.000 0.899 309 L HN 0.068 nan 8.230 nan 0.000 0.433 310 P HA -0.201 nan 4.420 nan 0.000 0.218 310 P C 1.367 178.536 177.300 -0.217 0.000 1.148 310 P CA 1.238 64.102 63.100 -0.394 0.000 0.822 310 P CB 0.091 31.703 31.700 -0.148 0.000 0.784 311 E N -0.363 119.714 120.200 -0.205 0.000 2.106 311 E HA -0.130 4.349 4.350 0.215 0.000 0.192 311 E C 1.756 178.295 176.600 -0.101 0.000 0.984 311 E CA 0.927 57.261 56.400 -0.110 0.000 0.806 311 E CB -0.302 29.343 29.700 -0.092 0.000 0.750 311 E HN -0.052 nan 8.360 nan 0.000 0.458 312 V N 0.820 120.622 119.914 -0.187 0.000 2.295 312 V HA -0.248 4.001 4.120 0.215 0.000 0.246 312 V C 2.071 178.197 176.094 0.052 0.000 1.049 312 V CA 1.614 63.838 62.300 -0.127 0.000 1.024 312 V CB -0.643 31.078 31.823 -0.169 0.000 0.648 312 V HN 0.295 nan 8.190 nan 0.000 0.447 313 F N 1.076 121.037 119.950 0.017 0.000 2.126 313 F HA -0.150 4.517 4.527 0.235 0.000 0.299 313 F C 2.494 178.332 175.800 0.063 0.000 1.096 313 F CA 1.011 59.068 58.000 0.095 0.000 1.255 313 F CB -1.648 37.398 39.000 0.076 0.000 0.997 313 F HN 0.150 nan 8.300 nan 0.000 0.479 314 A N -0.263 122.678 122.820 0.202 0.000 2.019 314 A HA -0.170 4.279 4.320 0.215 0.000 0.219 314 A C 2.165 179.790 177.584 0.068 0.000 1.164 314 A CA 1.446 53.550 52.037 0.113 0.000 0.644 314 A CB -0.577 18.461 19.000 0.064 0.000 0.805 314 A HN 0.388 nan 8.150 nan 0.000 0.449 315 K N -0.814 119.610 120.400 0.040 0.000 2.356 315 K HA 0.263 4.712 4.320 0.215 0.000 0.195 315 K C -0.201 176.390 176.600 -0.015 0.000 1.037 315 K CA -0.216 56.072 56.287 0.001 0.000 1.014 315 K CB -0.022 32.456 32.500 -0.036 0.000 0.815 315 K HN 0.376 nan 8.250 nan 0.000 0.507 316 L N 2.672 123.892 121.223 -0.005 0.000 2.499 316 L HA -0.016 4.453 4.340 0.215 0.000 0.273 316 L C 0.335 177.210 176.870 0.010 0.000 1.195 316 L CA 0.378 55.205 54.840 -0.021 0.000 0.882 316 L CB 0.221 42.272 42.059 -0.013 0.000 1.133 316 L HN 0.032 nan 8.230 nan 0.000 0.483 317 K N 2.332 122.749 120.400 0.029 0.000 2.109 317 K HA 0.186 4.635 4.320 0.215 0.000 0.243 317 K C 0.722 177.340 176.600 0.030 0.000 1.006 317 K CA -0.960 55.347 56.287 0.034 0.000 0.917 317 K CB 0.952 33.480 32.500 0.046 0.000 1.081 317 K HN 0.415 nan 8.250 nan 0.000 0.468 318 E N 1.440 121.656 120.200 0.028 0.000 2.160 318 E HA -0.186 4.293 4.350 0.215 0.000 0.195 318 E C 0.659 177.302 176.600 0.072 0.000 0.991 318 E CA 1.456 57.873 56.400 0.028 0.000 0.810 318 E CB -0.155 29.554 29.700 0.015 0.000 0.742 318 E HN 0.601 nan 8.360 nan 0.000 0.466 319 D N 0.608 121.058 120.400 0.083 0.000 2.491 319 D HA 0.060 4.829 4.640 0.215 0.000 0.228 319 D C -0.449 176.000 176.300 0.248 0.000 1.183 319 D CA -0.229 53.853 54.000 0.137 0.000 0.827 319 D CB -0.132 40.692 40.800 0.039 0.000 0.989 319 D HN -0.192 nan 8.370 nan 0.000 0.494 320 D N 0.622 121.148 120.400 0.210 0.000 2.185 320 D HA 0.417 5.186 4.640 0.215 0.000 0.247 320 D C -0.630 175.664 176.300 -0.009 0.000 1.027 320 D CA -0.597 53.517 54.000 0.189 0.000 0.861 320 D CB 2.312 43.257 40.800 0.242 0.000 1.202 320 D HN 0.063 nan 8.370 nan 0.000 0.453 321 L N 2.356 123.479 121.223 -0.167 0.000 2.356 321 L HA 0.461 4.930 4.340 0.215 0.000 0.277 321 L C -1.687 175.175 176.870 -0.013 0.000 0.996 321 L CA -0.851 53.739 54.840 -0.416 0.000 0.822 321 L CB 1.614 43.051 42.059 -1.036 0.000 1.256 321 L HN 0.220 nan 8.230 nan 0.000 0.413 322 L N 6.032 127.279 121.223 0.040 0.000 2.282 322 L HA 0.628 5.097 4.340 0.215 0.000 0.288 322 L C -1.469 175.500 176.870 0.165 0.000 1.033 322 L CA -0.034 54.923 54.840 0.196 0.000 0.807 322 L CB 1.086 43.304 42.059 0.265 0.000 1.209 322 L HN 0.595 nan 8.230 nan 0.000 0.423 323 L N 6.760 128.084 121.223 0.170 0.000 2.356 323 L HA 0.570 5.039 4.340 0.215 0.000 0.277 323 L C -0.811 176.150 176.870 0.152 0.000 0.996 323 L CA -0.455 54.471 54.840 0.142 0.000 0.822 323 L CB 1.855 43.975 42.059 0.102 0.000 1.256 323 L HN 0.557 nan 8.230 nan 0.000 0.413 324 I N 2.282 122.935 120.570 0.139 0.000 2.436 324 I HA 0.584 4.883 4.170 0.215 0.000 0.289 324 I C -0.015 176.132 176.117 0.049 0.000 1.010 324 I CA -0.038 61.339 61.300 0.128 0.000 1.098 324 I CB 2.272 40.382 38.000 0.184 0.000 1.266 324 I HN 0.581 nan 8.210 nan 0.000 0.434 325 T N 3.662 118.218 114.554 0.004 0.000 2.626 325 T HA 0.892 5.371 4.350 0.215 0.000 0.299 325 T C -1.674 172.942 174.700 -0.139 0.000 1.181 325 T CA -0.286 61.762 62.100 -0.087 0.000 1.053 325 T CB 1.798 70.590 68.868 -0.126 0.000 1.566 325 T HN 0.699 nan 8.240 nan 0.000 0.486 326 A N 0.180 122.852 122.820 -0.246 0.000 2.564 326 A HA 0.707 5.155 4.320 0.215 0.000 0.288 326 A C -0.448 176.883 177.584 -0.422 0.000 1.164 326 A CA 0.070 51.936 52.037 -0.284 0.000 0.712 326 A CB 1.250 20.090 19.000 -0.267 0.000 1.303 326 A HN 0.837 nan 8.150 nan 0.000 0.418 327 D N -1.465 118.695 120.400 -0.400 0.000 2.441 327 D HA 0.264 5.032 4.640 0.215 0.000 0.210 327 D C 0.252 176.590 176.300 0.062 0.000 1.102 327 D CA 1.147 54.995 54.000 -0.254 0.000 0.840 327 D CB -0.069 40.610 40.800 -0.203 0.000 0.990 327 D HN 0.842 nan 8.370 nan 0.000 0.505 328 H N -3.252 115.805 119.070 -0.021 0.000 2.826 328 H HA 0.521 5.210 4.556 0.220 0.000 0.258 328 H C -0.457 174.814 175.328 -0.095 0.000 1.454 328 H CA -0.992 55.051 56.048 -0.009 0.000 1.121 328 H CB 0.491 30.216 29.762 -0.061 0.000 1.776 328 H HN 0.033 nan 8.280 nan 0.000 0.525 329 G N -0.949 107.890 108.800 0.065 0.000 2.509 329 G HA2 0.450 4.539 3.960 0.215 0.000 0.328 329 G HA3 0.450 4.539 3.960 0.215 0.000 0.328 329 G C -0.921 174.034 174.900 0.090 0.000 1.194 329 G CA -0.666 44.429 45.100 -0.009 0.000 0.967 329 G HN 0.740 nan 8.290 nan 0.000 0.488 330 N N 0.178 118.901 118.700 0.038 0.000 2.824 330 N HA 0.072 4.941 4.740 0.215 0.000 0.224 330 N C -1.505 174.061 175.510 0.092 0.000 1.418 330 N CA -0.572 52.517 53.050 0.065 0.000 0.743 330 N CB 1.055 39.556 38.487 0.024 0.000 1.395 330 N HN 0.431 nan 8.380 nan 0.000 0.548 331 D N 2.146 122.562 120.400 0.026 0.000 2.382 331 D HA 0.115 4.884 4.640 0.215 0.000 0.259 331 D C -1.442 174.934 176.300 0.128 0.000 1.224 331 D CA -1.487 52.541 54.000 0.046 0.000 0.894 331 D CB 1.359 42.189 40.800 0.051 0.000 1.127 331 D HN 0.321 nan 8.370 nan 0.000 0.487 332 P HA 0.044 nan 4.420 nan 0.000 0.245 332 P C 0.298 177.652 177.300 0.090 0.000 1.212 332 P CA 0.436 63.626 63.100 0.150 0.000 0.774 332 P CB 0.111 31.932 31.700 0.202 0.000 0.999 333 I N -0.092 120.527 120.570 0.082 0.000 2.859 333 I HA 0.323 4.622 4.170 0.215 0.000 0.296 333 I C -0.349 175.818 176.117 0.085 0.000 1.300 333 I CA -0.522 60.791 61.300 0.022 0.000 1.020 333 I CB 0.041 37.984 38.000 -0.096 0.000 1.823 333 I HN -0.088 nan 8.210 nan 0.000 0.599 334 H N 2.702 121.783 119.070 0.019 0.000 2.930 334 H HA 0.549 5.234 4.556 0.216 0.000 0.371 334 H C -2.820 172.530 175.328 0.036 0.000 1.169 334 H CA -1.563 54.506 56.048 0.036 0.000 1.157 334 H CB 2.573 32.376 29.762 0.069 0.000 1.789 334 H HN 0.020 nan 8.280 nan 0.000 0.547 335 P HA 0.282 nan 4.420 nan 0.000 0.270 335 P C 0.143 177.427 177.300 -0.025 0.000 1.223 335 P CA 1.236 64.226 63.100 -0.183 0.000 0.785 335 P CB 0.544 32.093 31.700 -0.251 0.000 0.923 336 G N 0.979 109.789 108.800 0.017 0.000 2.642 336 G HA2 -0.158 3.931 3.960 0.215 0.000 0.231 336 G HA3 -0.158 3.931 3.960 0.215 0.000 0.231 336 G C 0.455 175.419 174.900 0.108 0.000 1.338 336 G CA 0.235 45.371 45.100 0.061 0.000 0.883 336 G HN 0.774 nan 8.290 nan 0.000 0.570 337 T N -2.794 111.833 114.554 0.121 0.000 3.058 337 T HA 0.424 4.902 4.350 0.215 0.000 0.278 337 T C 0.239 175.099 174.700 0.266 0.000 0.974 337 T CA 1.049 63.256 62.100 0.179 0.000 0.893 337 T CB 0.622 69.562 68.868 0.121 0.000 1.138 337 T HN 0.687 nan 8.240 nan 0.000 0.529 338 D N 1.273 121.783 120.400 0.182 0.000 2.387 338 D HA 0.260 5.029 4.640 0.215 0.000 0.251 338 D C 0.191 176.594 176.300 0.172 0.000 1.141 338 D CA -0.524 53.557 54.000 0.134 0.000 0.987 338 D CB 0.798 41.630 40.800 0.053 0.000 1.116 338 D HN 0.421 nan 8.370 nan 0.000 0.491 339 H N -0.914 118.177 119.070 0.034 0.000 2.801 339 H HA 0.273 4.960 4.556 0.219 0.000 0.377 339 H C 0.105 175.385 175.328 -0.081 0.000 1.304 339 H CA -0.070 55.939 56.048 -0.064 0.000 1.451 339 H CB 0.536 30.156 29.762 -0.237 0.000 1.474 339 H HN 0.286 nan 8.280 nan 0.000 0.620 340 T N -0.674 113.896 114.554 0.026 0.000 2.863 340 T HA 0.333 4.812 4.350 0.215 0.000 0.285 340 T C -0.144 174.459 174.700 -0.162 0.000 1.009 340 T CA -1.259 60.753 62.100 -0.146 0.000 0.989 340 T CB 1.999 70.697 68.868 -0.283 0.000 1.004 340 T HN 0.412 nan 8.240 nan 0.000 0.455 341 R N 1.766 122.093 120.500 -0.289 0.000 2.325 341 R HA 0.366 4.835 4.340 0.215 0.000 0.323 341 R C -0.391 175.752 176.300 -0.262 0.000 1.177 341 R CA 0.140 55.988 56.100 -0.420 0.000 1.018 341 R CB -0.555 29.243 30.300 -0.838 0.000 1.070 341 R HN 0.788 nan 8.270 nan 0.000 0.495 342 E N 2.723 122.822 120.200 -0.168 0.000 2.369 342 E HA 0.212 4.691 4.350 0.215 0.000 0.270 342 E C -0.876 175.691 176.600 -0.054 0.000 0.909 342 E CA -1.134 55.196 56.400 -0.117 0.000 0.775 342 E CB 1.228 30.893 29.700 -0.059 0.000 1.270 342 E HN 0.339 nan 8.360 nan 0.000 0.445 343 Y N 0.257 120.567 120.300 0.016 0.000 2.511 343 Y HA 0.136 4.814 4.550 0.212 0.000 0.347 343 Y C 0.587 176.495 175.900 0.013 0.000 1.257 343 Y CA -0.216 57.917 58.100 0.054 0.000 1.469 343 Y CB 0.429 38.902 38.460 0.022 0.000 1.353 343 Y HN 0.178 nan 8.280 nan 0.000 0.617 344 V N 0.497 120.522 119.914 0.184 0.000 2.769 344 V HA 0.680 4.928 4.120 0.215 0.000 0.312 344 V C -2.770 173.299 176.094 -0.041 0.000 1.061 344 V CA -2.984 59.300 62.300 -0.027 0.000 0.931 344 V CB 1.737 33.414 31.823 -0.243 0.000 1.010 344 V HN 0.548 nan 8.190 nan 0.000 0.433 345 P HA 0.401 nan 4.420 nan 0.000 0.274 345 P C -1.115 176.145 177.300 -0.067 0.000 1.237 345 P CA -0.232 62.833 63.100 -0.058 0.000 0.793 345 P CB 1.490 33.156 31.700 -0.057 0.000 0.977 346 L N 2.725 123.921 121.223 -0.045 0.000 2.439 346 L HA 0.488 4.957 4.340 0.215 0.000 0.270 346 L C -1.510 175.355 176.870 -0.009 0.000 0.972 346 L CA -0.480 54.328 54.840 -0.053 0.000 0.836 346 L CB 1.113 43.101 42.059 -0.119 0.000 1.255 346 L HN 0.210 nan 8.230 nan 0.000 0.404 347 L N 4.934 126.178 121.223 0.035 0.000 2.362 347 L HA 0.932 5.401 4.340 0.215 0.000 0.275 347 L C -0.436 176.505 176.870 0.118 0.000 0.998 347 L CA -0.726 54.170 54.840 0.093 0.000 0.820 347 L CB 2.071 44.197 42.059 0.112 0.000 1.270 347 L HN 0.779 nan 8.230 nan 0.000 0.415 348 A N 3.086 125.998 122.820 0.155 0.000 2.375 348 A HA 0.640 5.089 4.320 0.215 0.000 0.291 348 A C -1.850 175.898 177.584 0.274 0.000 1.160 348 A CA -0.340 51.805 52.037 0.180 0.000 0.747 348 A CB 0.808 19.893 19.000 0.141 0.000 1.170 348 A HN 0.565 nan 8.150 nan 0.000 0.458 349 Y N 2.036 122.380 120.300 0.073 0.000 2.406 349 Y HA 0.702 5.376 4.550 0.207 0.000 0.340 349 Y C -0.463 175.448 175.900 0.019 0.000 0.975 349 Y CA -0.869 57.261 58.100 0.049 0.000 1.056 349 Y CB 2.073 40.523 38.460 -0.017 0.000 1.210 349 Y HN 0.678 nan 8.280 nan 0.000 0.448 350 S N 6.615 121.947 115.700 -0.613 0.000 2.536 350 S HA 0.504 5.103 4.470 0.215 0.000 0.287 350 S C -2.448 171.703 174.600 -0.748 0.000 1.101 350 S CA -1.839 55.978 58.200 -0.637 0.000 0.950 350 S CB 1.905 65.029 63.200 -0.126 0.000 1.056 350 S HN 0.512 nan 8.310 nan 0.000 0.481 351 P HA -0.082 nan 4.420 nan 0.000 0.221 351 P C 1.304 178.569 177.300 -0.058 0.000 1.145 351 P CA 1.096 64.060 63.100 -0.226 0.000 0.795 351 P CB -0.082 31.560 31.700 -0.097 0.000 0.775 352 S N -1.741 113.939 115.700 -0.034 0.000 2.507 352 S HA -0.038 4.561 4.470 0.215 0.000 0.235 352 S C 1.128 175.762 174.600 0.057 0.000 0.988 352 S CA 0.476 58.692 58.200 0.026 0.000 0.944 352 S CB -1.124 62.102 63.200 0.044 0.000 0.762 352 S HN 0.118 nan 8.310 nan 0.000 0.526 353 M N 2.199 121.846 119.600 0.079 0.000 3.254 353 M HA 0.244 4.853 4.480 0.215 0.000 0.257 353 M C 0.729 177.093 176.300 0.106 0.000 1.490 353 M CA -0.318 55.067 55.300 0.141 0.000 1.620 353 M CB 0.197 32.934 32.600 0.230 0.000 1.157 353 M HN -0.015 nan 8.290 nan 0.000 0.541 354 K N 1.373 121.816 120.400 0.073 0.000 2.211 354 K HA -0.118 4.331 4.320 0.215 0.000 0.203 354 K C 1.052 177.675 176.600 0.037 0.000 1.050 354 K CA 1.130 57.447 56.287 0.050 0.000 0.945 354 K CB 0.008 32.529 32.500 0.035 0.000 0.732 354 K HN 0.683 nan 8.250 nan 0.000 0.451 355 E N 0.040 120.261 120.200 0.034 0.000 2.496 355 E HA 0.288 4.767 4.350 0.215 0.000 0.200 355 E C 0.499 177.090 176.600 -0.015 0.000 1.016 355 E CA 0.034 56.439 56.400 0.010 0.000 0.962 355 E CB -0.039 29.666 29.700 0.008 0.000 1.071 355 E HN 0.115 nan 8.360 nan 0.000 0.457 356 G N 0.405 109.202 108.800 -0.004 0.000 2.741 356 G HA2 -0.144 3.945 3.960 0.215 0.000 0.222 356 G HA3 -0.144 3.945 3.960 0.215 0.000 0.222 356 G C 0.133 174.925 174.900 -0.180 0.000 1.364 356 G CA -0.646 44.424 45.100 -0.051 0.000 0.866 356 G HN 0.565 nan 8.290 nan 0.000 0.555 357 G N -1.776 106.836 108.800 -0.314 0.000 2.705 357 G HA2 0.736 4.824 3.960 0.215 0.000 0.299 357 G HA3 0.736 4.824 3.960 0.215 0.000 0.299 357 G C -0.635 173.874 174.900 -0.651 0.000 1.315 357 G CA 0.012 44.577 45.100 -0.893 0.000 1.045 357 G HN 0.729 nan 8.290 nan 0.000 0.517 358 Q N -0.817 118.428 119.800 -0.925 0.000 2.605 358 Q HA 0.305 4.774 4.340 0.215 0.000 0.296 358 Q C -1.053 174.541 176.000 -0.677 0.000 1.056 358 Q CA -0.817 54.737 55.803 -0.415 0.000 0.778 358 Q CB 2.132 30.752 28.738 -0.197 0.000 1.497 358 Q HN 0.745 nan 8.270 nan 0.000 0.443 359 E N 1.055 120.819 120.200 -0.727 0.000 2.344 359 E HA 0.165 4.644 4.350 0.215 0.000 0.270 359 E C -0.776 175.594 176.600 -0.383 0.000 1.021 359 E CA -0.332 55.518 56.400 -0.917 0.000 0.887 359 E CB 0.506 29.953 29.700 -0.422 0.000 0.997 359 E HN 0.160 nan 8.360 nan 0.000 0.429 360 L N 6.448 127.460 121.223 -0.351 0.000 2.399 360 L HA 0.373 4.842 4.340 0.215 0.000 0.266 360 L C -2.092 174.691 176.870 -0.145 0.000 1.114 360 L CA -2.320 52.407 54.840 -0.189 0.000 0.804 360 L CB 0.480 42.385 42.059 -0.255 0.000 1.146 360 L HN 0.565 nan 8.230 nan 0.000 0.451 361 P HA 0.061 nan 4.420 nan 0.000 0.267 361 P C -0.408 176.864 177.300 -0.047 0.000 1.200 361 P CA -0.401 62.672 63.100 -0.046 0.000 0.772 361 P CB 0.373 32.068 31.700 -0.008 0.000 0.855 362 L N 3.613 124.817 121.223 -0.031 0.000 2.578 362 L HA -0.027 4.442 4.340 0.215 0.000 0.279 362 L C 0.493 177.387 176.870 0.041 0.000 1.227 362 L CA 0.100 54.932 54.840 -0.013 0.000 0.900 362 L CB 0.186 42.241 42.059 -0.007 0.000 1.144 362 L HN 0.240 nan 8.230 nan 0.000 0.496 363 R N 4.995 125.533 120.500 0.063 0.000 2.316 363 R HA 0.087 4.556 4.340 0.215 0.000 0.314 363 R C 0.455 176.862 176.300 0.178 0.000 1.069 363 R CA 0.069 56.247 56.100 0.129 0.000 0.959 363 R CB 0.484 30.876 30.300 0.154 0.000 0.987 363 R HN 0.714 nan 8.270 nan 0.000 0.446 364 Q N 0.140 120.036 119.800 0.159 0.000 2.432 364 Q HA 0.007 4.476 4.340 0.215 0.000 0.205 364 Q C 0.256 176.345 176.000 0.149 0.000 0.945 364 Q CA 0.763 56.654 55.803 0.147 0.000 0.924 364 Q CB 0.607 29.413 28.738 0.112 0.000 1.016 364 Q HN 0.556 nan 8.270 nan 0.000 0.503 365 T N -2.006 112.663 114.554 0.191 0.000 2.923 365 T HA 0.247 4.726 4.350 0.215 0.000 0.311 365 T C -0.178 174.731 174.700 0.348 0.000 1.183 365 T CA -0.745 61.469 62.100 0.190 0.000 1.020 365 T CB 0.683 69.655 68.868 0.172 0.000 1.165 365 T HN -0.074 nan 8.240 nan 0.000 0.482 366 F N 2.165 122.200 119.950 0.143 0.000 2.307 366 F HA 0.098 4.759 4.527 0.224 0.000 0.301 366 F C 2.660 178.558 175.800 0.163 0.000 1.076 366 F CA 0.985 59.069 58.000 0.139 0.000 1.383 366 F CB -1.397 37.675 39.000 0.120 0.000 1.055 366 F HN 0.763 nan 8.300 nan 0.000 0.526 367 A N -0.187 122.849 122.820 0.361 0.000 2.178 367 A HA -0.155 4.294 4.320 0.215 0.000 0.218 367 A C 1.842 179.562 177.584 0.227 0.000 1.157 367 A CA 1.370 53.581 52.037 0.291 0.000 0.689 367 A CB -0.713 18.473 19.000 0.310 0.000 0.787 367 A HN 0.197 nan 8.150 nan 0.000 0.465 368 D N 0.263 120.813 120.400 0.250 0.000 2.182 368 D HA -0.140 4.629 4.640 0.215 0.000 0.201 368 D C 1.712 178.112 176.300 0.167 0.000 0.986 368 D CA 0.978 55.117 54.000 0.232 0.000 0.847 368 D CB -0.251 40.754 40.800 0.343 0.000 0.942 368 D HN 0.570 nan 8.370 nan 0.000 0.467 369 I N 0.654 121.357 120.570 0.220 0.000 2.113 369 I HA -0.186 4.113 4.170 0.215 0.000 0.238 369 I C 2.595 178.699 176.117 -0.023 0.000 1.070 369 I CA 1.429 62.794 61.300 0.108 0.000 1.332 369 I CB -0.744 37.328 38.000 0.119 0.000 1.044 369 I HN 0.047 nan 8.210 nan 0.000 0.402 370 G N 0.645 109.472 108.800 0.045 0.000 2.513 370 G HA2 -0.322 3.767 3.960 0.215 0.000 0.219 370 G HA3 -0.322 3.767 3.960 0.215 0.000 0.219 370 G C 1.840 176.732 174.900 -0.012 0.000 1.160 370 G CA 1.074 46.192 45.100 0.030 0.000 0.767 370 G HN 0.522 nan 8.290 nan 0.000 0.571 371 A N -0.020 122.795 122.820 -0.007 0.000 1.902 371 A HA -0.023 4.426 4.320 0.215 0.000 0.217 371 A C 2.544 180.040 177.584 -0.148 0.000 1.181 371 A CA 2.509 54.518 52.037 -0.047 0.000 0.623 371 A CB -0.912 18.080 19.000 -0.013 0.000 0.818 371 A HN 0.325 nan 8.150 nan 0.000 0.443 372 T N -0.359 114.025 114.554 -0.284 0.000 2.737 372 T HA -0.109 4.370 4.350 0.215 0.000 0.265 372 T C 1.903 176.423 174.700 -0.300 0.000 1.038 372 T CA 1.556 63.382 62.100 -0.457 0.000 1.144 372 T CB -0.464 67.796 68.868 -1.014 0.000 0.866 372 T HN 0.159 nan 8.240 nan 0.000 0.434 373 V N 1.849 121.636 119.914 -0.211 0.000 2.287 373 V HA -0.205 4.044 4.120 0.215 0.000 0.248 373 V C 2.903 178.974 176.094 -0.038 0.000 1.053 373 V CA 1.803 64.040 62.300 -0.104 0.000 1.027 373 V CB -1.270 30.530 31.823 -0.038 0.000 0.646 373 V HN 0.538 nan 8.190 nan 0.000 0.447 374 A N -0.539 122.258 122.820 -0.039 0.000 1.877 374 A HA -0.291 4.158 4.320 0.215 0.000 0.216 374 A C 2.314 179.875 177.584 -0.039 0.000 1.186 374 A CA 2.095 54.127 52.037 -0.008 0.000 0.620 374 A CB -0.558 18.438 19.000 -0.006 0.000 0.822 374 A HN 0.624 nan 8.150 nan 0.000 0.443 375 E N -0.136 120.009 120.200 -0.092 0.000 2.077 375 E HA -0.231 4.248 4.350 0.215 0.000 0.193 375 E C 2.075 178.585 176.600 -0.150 0.000 0.989 375 E CA 1.115 57.452 56.400 -0.105 0.000 0.800 375 E CB -0.277 29.349 29.700 -0.123 0.000 0.746 375 E HN 0.709 nan 8.360 nan 0.000 0.452 376 N N -0.211 118.343 118.700 -0.244 0.000 2.061 376 N HA -0.185 4.683 4.740 0.215 0.000 0.193 376 N C 1.304 176.531 175.510 -0.473 0.000 1.030 376 N CA 1.232 54.036 53.050 -0.409 0.000 0.856 376 N CB -0.159 37.964 38.487 -0.607 0.000 1.023 376 N HN 0.174 nan 8.380 nan 0.000 0.424 377 F N -0.178 119.665 119.950 -0.178 0.000 2.765 377 F HA 0.281 4.934 4.527 0.210 0.000 0.302 377 F C 1.635 177.391 175.800 -0.074 0.000 1.111 377 F CA 0.172 58.006 58.000 -0.276 0.000 1.359 377 F CB 0.331 38.903 39.000 -0.713 0.000 1.097 377 F HN 0.114 nan 8.300 nan 0.000 0.577 378 G N 1.565 110.411 108.800 0.076 0.000 2.198 378 G HA2 -0.253 3.836 3.960 0.215 0.000 0.260 378 G HA3 -0.253 3.836 3.960 0.215 0.000 0.260 378 G C 0.111 175.079 174.900 0.113 0.000 1.025 378 G CA 0.280 45.431 45.100 0.085 0.000 0.769 378 G HN 0.404 nan 8.290 nan 0.000 0.507 379 V N -3.557 116.422 119.914 0.108 0.000 3.109 379 V HA 0.753 5.002 4.120 0.215 0.000 0.317 379 V C 1.084 177.209 176.094 0.051 0.000 1.074 379 V CA -1.117 61.243 62.300 0.100 0.000 1.033 379 V CB 1.407 33.300 31.823 0.116 0.000 1.111 379 V HN 0.422 nan 8.190 nan 0.000 0.458 380 K N 2.141 122.567 120.400 0.043 0.000 2.491 380 K HA 0.071 4.520 4.320 0.215 0.000 0.279 380 K C 0.074 176.683 176.600 0.015 0.000 1.026 380 K CA -0.153 56.148 56.287 0.023 0.000 1.070 380 K CB 0.168 32.680 32.500 0.021 0.000 0.887 380 K HN 0.660 nan 8.250 nan 0.000 0.481 381 M N 6.091 125.692 119.600 0.002 0.000 2.245 381 M HA 0.118 4.727 4.480 0.215 0.000 0.344 381 M C -1.738 174.558 176.300 -0.007 0.000 1.170 381 M CA -1.987 53.309 55.300 -0.006 0.000 1.135 381 M CB -0.113 32.476 32.600 -0.018 0.000 1.574 381 M HN 0.563 nan 8.290 nan 0.000 0.452 382 P HA 0.086 nan 4.420 nan 0.000 0.272 382 P C 0.276 177.536 177.300 -0.067 0.000 1.240 382 P CA -0.073 63.037 63.100 0.018 0.000 0.791 382 P CB 0.681 32.436 31.700 0.092 0.000 0.978 383 E N 0.504 120.591 120.200 -0.188 0.000 2.150 383 E HA -0.124 4.354 4.350 0.215 0.000 0.193 383 E C -0.225 175.979 176.600 -0.660 0.000 0.985 383 E CA 1.385 57.478 56.400 -0.513 0.000 0.814 383 E CB -0.378 28.834 29.700 -0.813 0.000 0.752 383 E HN 0.475 nan 8.360 nan 0.000 0.466 384 Y N -1.196 119.155 120.300 0.084 0.000 2.509 384 Y HA 0.641 5.319 4.550 0.214 0.000 0.341 384 Y C 0.525 176.481 175.900 0.093 0.000 1.038 384 Y CA -0.746 57.408 58.100 0.090 0.000 1.089 384 Y CB 2.259 40.800 38.460 0.136 0.000 1.241 384 Y HN 0.053 nan 8.280 nan 0.000 0.468 385 G N 0.512 109.450 108.800 0.230 0.000 2.697 385 G HA2 0.133 4.222 3.960 0.215 0.000 0.686 385 G HA3 0.133 4.222 3.960 0.215 0.000 0.686 385 G C -1.179 173.784 174.900 0.107 0.000 1.179 385 G CA -1.067 44.139 45.100 0.176 0.000 0.765 385 G HN 0.635 nan 8.290 nan 0.000 0.649 386 T N 1.244 115.863 114.554 0.108 0.000 2.809 386 T HA 0.633 5.112 4.350 0.215 0.000 0.284 386 T C 0.553 175.288 174.700 0.059 0.000 0.992 386 T CA 0.230 62.375 62.100 0.074 0.000 0.957 386 T CB 1.595 70.515 68.868 0.088 0.000 0.942 386 T HN 1.287 nan 8.240 nan 0.000 0.439 387 S N 2.004 117.692 115.700 -0.021 0.000 2.562 387 S HA 0.237 4.836 4.470 0.215 0.000 0.281 387 S C 0.590 175.153 174.600 -0.062 0.000 1.333 387 S CA -0.549 57.566 58.200 -0.143 0.000 1.052 387 S CB -0.127 62.976 63.200 -0.163 0.000 0.884 387 S HN 0.635 nan 8.310 nan 0.000 0.506 388 F N 3.520 123.449 119.950 -0.035 0.000 2.668 388 F HA 0.390 5.043 4.527 0.210 0.000 0.301 388 F C 1.004 176.747 175.800 -0.095 0.000 1.106 388 F CA -0.713 57.249 58.000 -0.063 0.000 1.289 388 F CB -0.263 38.698 39.000 -0.066 0.000 1.006 388 F HN 0.494 nan 8.300 nan 0.000 0.535 389 L N 1.789 122.886 121.223 -0.211 0.000 2.042 389 L HA -0.190 4.279 4.340 0.215 0.000 0.210 389 L C 1.910 178.740 176.870 -0.067 0.000 1.076 389 L CA 2.061 56.817 54.840 -0.140 0.000 0.749 389 L CB -0.990 40.964 42.059 -0.176 0.000 0.893 389 L HN 0.327 nan 8.230 nan 0.000 0.432 390 N N -1.018 117.645 118.700 -0.063 0.000 2.364 390 N HA -0.190 4.679 4.740 0.215 0.000 0.183 390 N C 1.396 176.872 175.510 -0.056 0.000 1.022 390 N CA 0.889 53.906 53.050 -0.055 0.000 0.883 390 N CB 0.056 38.518 38.487 -0.041 0.000 0.965 390 N HN 0.412 nan 8.380 nan 0.000 0.438 391 E N 0.584 120.750 120.200 -0.055 0.000 2.208 391 E HA 0.065 4.544 4.350 0.215 0.000 0.193 391 E C 0.575 176.966 176.600 -0.348 0.000 0.988 391 E CA 0.322 56.654 56.400 -0.112 0.000 0.828 391 E CB 0.170 29.829 29.700 -0.067 0.000 0.763 391 E HN 0.283 nan 8.360 nan 0.000 0.478 392 L N 0.000 121.000 121.223 -0.371 0.000 2.949 392 L HA 0.000 4.469 4.340 0.215 0.000 0.249 392 L CA 0.000 54.488 54.840 -0.586 0.000 0.813 392 L CB 0.000 41.936 42.059 -0.205 0.000 0.961 392 L HN 0.000 nan 8.230 nan 0.000 0.502