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 3m4p_1_A DATA FIRST_RESID 11 DATA SEQUENCE TPIVCNIRDA AGLEGKLVTF KGWAYHIRKA RKTLIFVELR DGSGYCQCVI DATA SEQUENCE FGKELCEPEK VKLLTRECSL EITGRLNAYA GKNHPPEIAD ILNLEMQVTE DATA SEQUENCE WKVIGESPID LENIINKDSS IPQKMQNRHI VIRSEHTQQV LQLRSEIQWY DATA SEQUENCE FRKYYHDNHF TEIQPPTIVK XXXXXXSTLF KLQYFNEPAY LTQSSQLYLE DATA SEQUENCE SVIASLGKSF CMLSSYRAEQ SRTVRHLAEY LHLEAELPFI SFEDLLNHLE DATA SEQUENCE DLVCTVIDNV MAVHGDKIRK MNPHLKLPTR PFKRMTYADA IKYCNDHGIL DATA SEQUENCE NKDKPFEYGE DISEKPERQM TDEIGCPIFM IHFPSKMKAF YMSKVPGHPD DATA SEQUENCE LTESVDLLMP GVGEIVGGSM RIWNYDELMG AYKANGLNPD PYYWYTQQRK DATA SEQUENCE YGSCPHGGYG LGVERLVMWL LGEDHIRKVC LYPRYLERCE P 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 11 T HA 0.000 nan 4.350 nan 0.000 0.228 11 T C 0.000 174.691 174.700 -0.016 0.000 1.109 11 T CA 0.000 62.091 62.100 -0.014 0.000 1.349 11 T CB 0.000 68.860 68.868 -0.014 0.000 0.612 12 P HA 0.601 nan 4.420 nan 0.000 0.292 12 P C -1.044 176.243 177.300 -0.021 0.000 1.326 12 P CA -0.214 62.874 63.100 -0.020 0.000 0.787 12 P CB 0.435 32.121 31.700 -0.024 0.000 0.903 13 I N 3.633 124.191 120.570 -0.020 0.000 2.269 13 I HA 0.098 4.268 4.170 0.000 0.000 0.293 13 I C 0.503 176.605 176.117 -0.024 0.000 1.106 13 I CA -0.841 60.447 61.300 -0.020 0.000 1.248 13 I CB 0.757 38.748 38.000 -0.015 0.000 1.444 13 I HN 0.099 nan 8.210 nan 0.000 0.497 14 V N 5.302 125.198 119.914 -0.031 0.000 2.843 14 V HA -0.058 4.062 4.120 0.000 0.000 0.305 14 V C 0.575 176.645 176.094 -0.040 0.000 1.065 14 V CA -0.462 61.812 62.300 -0.042 0.000 1.116 14 V CB 1.481 33.271 31.823 -0.055 0.000 0.968 14 V HN 0.806 nan 8.190 nan 0.000 0.487 15 C N 4.827 124.099 119.300 -0.047 0.000 2.452 15 C HA 0.433 4.893 4.460 0.000 0.000 0.379 15 C C 0.300 175.268 174.990 -0.036 0.000 1.275 15 C CA -0.700 58.299 59.018 -0.033 0.000 2.056 15 C CB -0.654 27.070 27.740 -0.026 0.000 2.506 15 C HN 0.968 nan 8.230 nan 0.000 0.560 16 N N 5.044 123.740 118.700 -0.006 0.000 2.437 16 N HA 0.748 5.488 4.740 0.000 0.000 0.259 16 N C -0.516 175.028 175.510 0.057 0.000 0.983 16 N CA -0.258 52.803 53.050 0.018 0.000 0.937 16 N CB 0.849 39.347 38.487 0.018 0.000 1.122 16 N HN 0.729 nan 8.380 nan 0.000 0.499 17 I N -2.378 118.265 120.570 0.122 0.000 3.263 17 I HA 0.632 4.802 4.170 0.000 0.000 0.314 17 I C -0.256 176.017 176.117 0.261 0.000 1.269 17 I CA -1.453 59.948 61.300 0.170 0.000 0.942 17 I CB 1.875 39.980 38.000 0.175 0.000 1.305 17 I HN 0.293 nan 8.210 nan 0.000 0.474 18 R N 0.315 120.906 120.500 0.152 0.000 2.524 18 R HA 0.474 4.814 4.340 0.000 0.000 0.236 18 R C -0.553 175.742 176.300 -0.008 0.000 1.240 18 R CA -0.479 55.647 56.100 0.043 0.000 1.111 18 R CB 0.307 30.608 30.300 0.002 0.000 1.436 18 R HN 0.645 nan 8.270 nan 0.000 0.573 19 D N -0.013 120.280 120.400 -0.179 0.000 2.183 19 D HA -0.020 4.620 4.640 0.000 0.000 0.205 19 D C 1.801 178.087 176.300 -0.024 0.000 0.962 19 D CA 1.371 55.265 54.000 -0.178 0.000 0.849 19 D CB -0.351 40.298 40.800 -0.251 0.000 0.978 19 D HN 0.633 nan 8.370 nan 0.000 0.488 20 A N 1.150 123.958 122.820 -0.020 0.000 2.070 20 A HA 0.033 4.353 4.320 0.000 0.000 0.220 20 A C 2.140 179.743 177.584 0.032 0.000 1.159 20 A CA 1.675 53.717 52.037 0.009 0.000 0.656 20 A CB -0.331 18.669 19.000 -0.000 0.000 0.800 20 A HN 0.236 nan 8.150 nan 0.000 0.453 21 A N -0.631 122.217 122.820 0.047 0.000 2.275 21 A HA 0.471 4.791 4.320 0.000 0.000 0.212 21 A C 1.272 178.908 177.584 0.087 0.000 1.201 21 A CA 0.556 52.629 52.037 0.060 0.000 0.843 21 A CB -0.461 18.575 19.000 0.060 0.000 0.873 21 A HN 0.666 nan 8.150 nan 0.000 0.492 22 G N -0.105 108.765 108.800 0.115 0.000 2.356 22 G HA2 0.511 4.471 3.960 0.000 0.000 0.300 22 G HA3 0.511 4.471 3.960 0.000 0.000 0.300 22 G C -0.632 174.335 174.900 0.112 0.000 1.107 22 G CA -0.146 45.047 45.100 0.154 0.000 0.960 22 G HN 0.280 nan 8.290 nan 0.000 0.418 23 L N 2.459 123.734 121.223 0.087 0.000 2.392 23 L HA 0.325 4.665 4.340 0.000 0.000 0.262 23 L C -0.653 176.248 176.870 0.052 0.000 1.498 23 L CA -0.147 54.735 54.840 0.069 0.000 0.820 23 L CB 0.992 43.085 42.059 0.057 0.000 0.990 23 L HN 0.570 nan 8.230 nan 0.000 0.520 24 E N -0.495 119.735 120.200 0.050 0.000 2.456 24 E HA 0.638 4.988 4.350 0.000 0.000 0.276 24 E C 0.232 176.843 176.600 0.019 0.000 0.981 24 E CA -0.503 55.914 56.400 0.029 0.000 0.814 24 E CB 1.797 31.510 29.700 0.022 0.000 1.382 24 E HN 0.187 nan 8.360 nan 0.000 0.459 25 G N -0.561 108.243 108.800 0.006 0.000 3.863 25 G HA2 0.468 4.428 3.960 0.000 0.000 0.290 25 G HA3 0.468 4.428 3.960 0.000 0.000 0.290 25 G C -0.078 174.814 174.900 -0.014 0.000 1.018 25 G CA 0.197 45.295 45.100 -0.004 0.000 0.824 25 G HN 0.346 nan 8.290 nan 0.000 0.507 26 K N -1.235 119.154 120.400 -0.018 0.000 2.280 26 K HA 0.951 5.271 4.320 0.000 0.000 0.234 26 K C 0.067 176.637 176.600 -0.049 0.000 1.028 26 K CA -0.116 56.154 56.287 -0.028 0.000 0.882 26 K CB -0.044 32.443 32.500 -0.021 0.000 1.194 26 K HN 1.025 nan 8.250 nan 0.000 0.458 27 L N 0.326 121.516 121.223 -0.054 0.000 2.453 27 L HA 0.636 4.977 4.340 0.000 0.000 0.272 27 L C 0.252 177.056 176.870 -0.110 0.000 1.182 27 L CA -0.402 54.392 54.840 -0.077 0.000 0.858 27 L CB -0.111 41.912 42.059 -0.060 0.000 1.120 27 L HN 0.614 nan 8.230 nan 0.000 0.474 28 V N 1.474 121.279 119.914 -0.182 0.000 2.888 28 V HA 0.643 4.763 4.120 0.000 0.000 0.309 28 V C 0.142 176.014 176.094 -0.370 0.000 1.114 28 V CA -0.617 61.509 62.300 -0.289 0.000 0.940 28 V CB 2.204 33.766 31.823 -0.434 0.000 1.021 28 V HN 0.970 nan 8.190 nan 0.000 0.426 29 T N 4.729 119.103 114.554 -0.299 0.000 2.770 29 T HA 0.685 5.035 4.350 0.000 0.000 0.283 29 T C -0.864 173.752 174.700 -0.140 0.000 0.988 29 T CA -0.123 61.851 62.100 -0.210 0.000 0.957 29 T CB 0.416 69.238 68.868 -0.076 0.000 0.930 29 T HN 0.269 nan 8.240 nan 0.000 0.443 30 F N 2.237 122.191 119.950 0.008 0.000 2.458 30 F HA 0.600 5.127 4.527 0.000 0.000 0.330 30 F C 0.703 176.489 175.800 -0.023 0.000 1.082 30 F CA -1.569 56.431 58.000 -0.001 0.000 0.995 30 F CB 1.323 40.328 39.000 0.010 0.000 1.170 30 F HN 0.252 nan 8.300 nan 0.000 0.478 31 K N 0.987 121.486 120.400 0.165 0.000 2.324 31 K HA 0.813 5.133 4.320 0.000 0.000 0.253 31 K C -0.042 176.506 176.600 -0.086 0.000 0.932 31 K CA -0.739 55.547 56.287 -0.002 0.000 0.799 31 K CB 2.346 34.824 32.500 -0.037 0.000 1.154 31 K HN 0.869 nan 8.250 nan 0.000 0.425 32 G N 1.460 110.108 108.800 -0.253 0.000 2.356 32 G HA2 0.205 4.165 3.960 0.000 0.000 0.281 32 G HA3 0.205 4.165 3.960 0.000 0.000 0.281 32 G C -1.904 172.721 174.900 -0.458 0.000 1.246 32 G CA -0.833 44.083 45.100 -0.307 0.000 0.889 32 G HN 0.404 nan 8.290 nan 0.000 0.486 33 W N 0.076 121.395 121.300 0.031 0.000 2.706 33 W HA 0.631 5.291 4.660 0.000 0.000 0.346 33 W C 0.036 176.615 176.519 0.099 0.000 1.071 33 W CA -0.420 56.965 57.345 0.065 0.000 1.206 33 W CB 2.387 31.887 29.460 0.066 0.000 1.413 33 W HN 0.812 nan 8.180 nan 0.000 0.542 34 A N 2.421 125.426 122.820 0.309 0.000 2.798 34 A HA 0.106 4.427 4.320 0.000 0.000 0.316 34 A C 0.447 178.203 177.584 0.287 0.000 1.506 34 A CA -0.289 51.884 52.037 0.226 0.000 1.162 34 A CB -0.610 18.458 19.000 0.114 0.000 1.138 34 A HN 0.620 nan 8.150 nan 0.000 0.532 35 Y N 1.907 122.352 120.300 0.241 0.000 2.165 35 Y HA -0.143 4.407 4.550 0.000 0.000 0.286 35 Y C 0.893 176.944 175.900 0.250 0.000 1.155 35 Y CA 2.402 60.656 58.100 0.256 0.000 1.164 35 Y CB -0.087 38.590 38.460 0.362 0.000 0.978 35 Y HN 0.689 nan 8.280 nan 0.000 0.513 36 H N -0.795 118.223 119.070 -0.086 0.000 3.046 36 H HA 0.446 5.002 4.556 0.000 0.000 0.363 36 H C -1.705 173.603 175.328 -0.034 0.000 1.203 36 H CA -0.802 55.127 56.048 -0.198 0.000 1.169 36 H CB 1.373 30.931 29.762 -0.340 0.000 1.851 36 H HN 0.020 nan 8.280 nan 0.000 0.546 37 I N 4.282 124.504 120.570 -0.579 0.000 2.512 37 I HA 0.278 4.448 4.170 0.000 0.000 0.287 37 I C -0.306 175.585 176.117 -0.377 0.000 1.069 37 I CA -0.581 60.526 61.300 -0.322 0.000 1.056 37 I CB 2.212 40.105 38.000 -0.179 0.000 1.229 37 I HN 0.315 nan 8.210 nan 0.000 0.429 38 R N 6.483 126.906 120.500 -0.129 0.000 2.310 38 R HA 0.348 4.688 4.340 0.000 0.000 0.316 38 R C -0.737 175.620 176.300 0.094 0.000 1.004 38 R CA -0.675 55.421 56.100 -0.007 0.000 0.900 38 R CB 0.778 31.132 30.300 0.090 0.000 1.152 38 R HN 0.523 nan 8.270 nan 0.000 0.513 39 K N 3.545 123.960 120.400 0.026 0.000 2.155 39 K HA 0.127 4.448 4.320 0.000 0.000 0.240 39 K C 0.907 177.548 176.600 0.068 0.000 1.193 39 K CA -0.088 56.218 56.287 0.033 0.000 1.104 39 K CB 0.989 33.488 32.500 -0.001 0.000 1.558 39 K HN 0.601 nan 8.250 nan 0.000 0.313 40 A N 3.038 125.945 122.820 0.146 0.000 1.898 40 A HA -0.096 4.224 4.320 0.000 0.000 0.216 40 A C 0.873 178.514 177.584 0.094 0.000 1.181 40 A CA 1.148 53.277 52.037 0.153 0.000 0.620 40 A CB 0.145 19.323 19.000 0.297 0.000 0.819 40 A HN 0.483 nan 8.150 nan 0.000 0.442 41 R N -2.693 117.848 120.500 0.069 0.000 2.905 41 R HA 0.424 4.764 4.340 0.000 0.000 0.260 41 R C 0.251 176.561 176.300 0.017 0.000 1.086 41 R CA -0.722 55.401 56.100 0.038 0.000 0.978 41 R CB 0.804 31.125 30.300 0.035 0.000 1.215 41 R HN 0.062 nan 8.270 nan 0.000 0.480 42 K N 0.341 120.750 120.400 0.015 0.000 2.032 42 K HA -0.132 4.188 4.320 0.000 0.000 0.209 42 K C 1.631 178.236 176.600 0.008 0.000 1.048 42 K CA 2.355 58.650 56.287 0.013 0.000 0.927 42 K CB -0.107 32.402 32.500 0.015 0.000 0.712 42 K HN 0.699 nan 8.250 nan 0.000 0.441 43 T N -1.675 112.878 114.554 -0.001 0.000 3.134 43 T HA 0.259 4.609 4.350 0.000 0.000 0.260 43 T C -0.132 174.542 174.700 -0.043 0.000 1.027 43 T CA -0.457 61.638 62.100 -0.008 0.000 0.913 43 T CB 0.186 69.052 68.868 -0.003 0.000 1.046 43 T HN -0.061 nan 8.240 nan 0.000 0.553 44 L N 1.519 122.702 121.223 -0.066 0.000 2.406 44 L HA 0.662 5.002 4.340 0.000 0.000 0.270 44 L C -1.530 175.225 176.870 -0.193 0.000 0.982 44 L CA -1.178 53.566 54.840 -0.160 0.000 0.843 44 L CB 1.367 43.340 42.059 -0.143 0.000 1.225 44 L HN 0.216 nan 8.230 nan 0.000 0.412 45 I N 4.647 125.053 120.570 -0.273 0.000 2.465 45 I HA 0.395 4.565 4.170 0.000 0.000 0.291 45 I C -0.947 174.959 176.117 -0.353 0.000 1.014 45 I CA -0.507 60.661 61.300 -0.219 0.000 1.093 45 I CB 1.690 39.581 38.000 -0.181 0.000 1.267 45 I HN 0.389 nan 8.210 nan 0.000 0.431 46 F N 5.238 125.152 119.950 -0.059 0.000 2.408 46 F HA 0.518 5.045 4.527 0.000 0.000 0.344 46 F C 0.039 175.806 175.800 -0.055 0.000 1.112 46 F CA -0.691 57.290 58.000 -0.032 0.000 1.096 46 F CB 1.601 40.612 39.000 0.019 0.000 1.129 46 F HN -0.005 nan 8.300 nan 0.000 0.486 47 V N 3.051 123.031 119.914 0.111 0.000 2.483 47 V HA 0.276 4.396 4.120 0.000 0.000 0.297 47 V C -0.603 175.582 176.094 0.152 0.000 1.027 47 V CA -1.044 61.291 62.300 0.057 0.000 0.855 47 V CB 1.646 33.420 31.823 -0.083 0.000 0.995 47 V HN 0.664 nan 8.190 nan 0.000 0.424 48 E N 4.470 124.794 120.200 0.207 0.000 2.028 48 E HA 0.368 4.718 4.350 0.000 0.000 0.266 48 E C -0.774 176.024 176.600 0.330 0.000 0.962 48 E CA -0.662 55.911 56.400 0.288 0.000 0.784 48 E CB 2.044 31.949 29.700 0.342 0.000 1.114 48 E HN 0.431 nan 8.360 nan 0.000 0.414 49 L N 3.032 124.405 121.223 0.251 0.000 2.371 49 L HA 0.266 4.606 4.340 0.000 0.000 0.272 49 L C -0.037 176.910 176.870 0.129 0.000 1.124 49 L CA 0.140 55.092 54.840 0.187 0.000 0.816 49 L CB 0.638 42.770 42.059 0.121 0.000 1.129 49 L HN 0.402 nan 8.230 nan 0.000 0.448 50 R N 2.503 123.046 120.500 0.071 0.000 2.670 50 R HA 0.422 4.763 4.340 0.000 0.000 0.289 50 R C -1.118 175.164 176.300 -0.029 0.000 0.965 50 R CA -0.367 55.585 56.100 -0.247 0.000 0.899 50 R CB 1.225 31.366 30.300 -0.266 0.000 1.173 50 R HN 0.804 nan 8.270 nan 0.000 0.456 51 D N 2.258 122.567 120.400 -0.152 0.000 2.615 51 D HA 0.164 4.804 4.640 0.000 0.000 0.274 51 D C 0.822 177.114 176.300 -0.014 0.000 1.512 51 D CA 0.379 54.406 54.000 0.046 0.000 0.803 51 D CB 0.673 41.458 40.800 -0.025 0.000 1.182 51 D HN 0.802 nan 8.370 nan 0.000 0.473 52 G N 0.309 109.020 108.800 -0.149 0.000 2.336 52 G HA2 -0.377 3.583 3.960 0.000 0.000 0.233 52 G HA3 -0.377 3.583 3.960 0.000 0.000 0.233 52 G C 1.383 176.203 174.900 -0.133 0.000 1.053 52 G CA 0.489 45.508 45.100 -0.134 0.000 0.625 52 G HN 0.365 nan 8.290 nan 0.000 0.511 53 S N 0.264 115.887 115.700 -0.128 0.000 2.406 53 S HA 0.491 4.961 4.470 0.000 0.000 0.224 53 S C 1.346 175.879 174.600 -0.112 0.000 1.030 53 S CA 1.735 59.875 58.200 -0.101 0.000 0.958 53 S CB 0.332 63.483 63.200 -0.082 0.000 0.811 53 S HN 1.869 nan 8.310 nan 0.000 0.489 54 G N -0.961 107.723 108.800 -0.194 0.000 2.562 54 G HA2 0.565 4.525 3.960 0.000 0.000 0.190 54 G HA3 0.565 4.525 3.960 0.000 0.000 0.190 54 G C -2.023 172.676 174.900 -0.335 0.000 1.196 54 G CA -0.699 44.320 45.100 -0.135 0.000 0.986 54 G HN 0.201 nan 8.290 nan 0.000 0.512 55 Y N -1.639 118.607 120.300 -0.090 0.000 2.615 55 Y HA 0.673 5.223 4.550 0.000 0.000 0.341 55 Y C -0.316 175.553 175.900 -0.052 0.000 1.089 55 Y CA -0.731 57.331 58.100 -0.064 0.000 1.049 55 Y CB 2.570 41.013 38.460 -0.028 0.000 1.296 55 Y HN 0.731 nan 8.280 nan 0.000 0.470 56 C N 1.990 121.389 119.300 0.165 0.000 2.871 56 C HA 0.317 4.777 4.460 0.000 0.000 0.378 56 C C -1.241 173.885 174.990 0.226 0.000 1.052 56 C CA -0.553 58.563 59.018 0.163 0.000 1.250 56 C CB 1.089 28.876 27.740 0.079 0.000 1.689 56 C HN 0.916 nan 8.230 nan 0.000 0.506 57 Q N 3.794 123.746 119.800 0.252 0.000 2.296 57 Q HA 0.463 4.803 4.340 0.000 0.000 0.263 57 Q C -0.800 175.336 176.000 0.227 0.000 1.026 57 Q CA 0.127 56.086 55.803 0.261 0.000 0.912 57 Q CB 0.369 29.288 28.738 0.302 0.000 1.198 57 Q HN 0.872 nan 8.270 nan 0.000 0.407 58 C N 5.299 124.710 119.300 0.186 0.000 2.281 58 C HA 0.508 4.968 4.460 0.000 0.000 0.323 58 C C 0.140 175.146 174.990 0.026 0.000 1.270 58 C CA -1.159 57.923 59.018 0.106 0.000 1.559 58 C CB -0.232 27.563 27.740 0.091 0.000 2.239 58 C HN 0.685 nan 8.230 nan 0.000 0.488 59 V N 2.150 122.047 119.914 -0.029 0.000 2.644 59 V HA 0.670 4.790 4.120 0.000 0.000 0.295 59 V C -0.301 175.665 176.094 -0.213 0.000 1.053 59 V CA -0.339 61.841 62.300 -0.201 0.000 0.987 59 V CB 1.288 32.976 31.823 -0.224 0.000 1.006 59 V HN 0.763 nan 8.190 nan 0.000 0.472 60 I N 4.119 124.513 120.570 -0.294 0.000 2.782 60 I HA 0.437 4.607 4.170 0.000 0.000 0.279 60 I C -0.014 176.001 176.117 -0.171 0.000 1.247 60 I CA -0.034 61.148 61.300 -0.197 0.000 1.062 60 I CB 0.764 38.614 38.000 -0.250 0.000 1.421 60 I HN 0.767 nan 8.210 nan 0.000 0.558 61 F N 2.544 122.409 119.950 -0.141 0.000 2.410 61 F HA 0.869 5.396 4.527 0.000 0.000 0.349 61 F C 0.804 176.577 175.800 -0.045 0.000 1.117 61 F CA -0.497 57.438 58.000 -0.109 0.000 1.104 61 F CB 1.185 40.118 39.000 -0.111 0.000 1.122 61 F HN 0.583 nan 8.300 nan 0.000 0.483 62 G N 2.229 111.014 108.800 -0.026 0.000 2.317 62 G HA2 0.255 4.215 3.960 0.000 0.000 0.445 62 G HA3 0.255 4.215 3.960 0.000 0.000 0.445 62 G C 0.286 175.193 174.900 0.012 0.000 1.486 62 G CA -0.124 44.974 45.100 -0.003 0.000 0.991 62 G HN 1.445 nan 8.290 nan 0.000 0.660 63 K N -0.223 120.183 120.400 0.011 0.000 2.167 63 K HA 0.134 4.454 4.320 0.000 0.000 0.203 63 K C 1.644 178.257 176.600 0.022 0.000 1.052 63 K CA 1.536 57.832 56.287 0.015 0.000 0.956 63 K CB 0.365 32.869 32.500 0.008 0.000 0.735 63 K HN 0.460 nan 8.250 nan 0.000 0.451 64 E N 0.968 121.180 120.200 0.020 0.000 2.122 64 E HA 0.028 4.378 4.350 0.000 0.000 0.190 64 E C 1.893 178.511 176.600 0.030 0.000 0.977 64 E CA 0.334 56.742 56.400 0.013 0.000 0.820 64 E CB 0.118 29.819 29.700 0.001 0.000 0.770 64 E HN 0.273 nan 8.360 nan 0.000 0.462 65 L N -0.041 121.226 121.223 0.073 0.000 2.376 65 L HA -0.048 4.292 4.340 0.000 0.000 0.219 65 L C 0.949 177.999 176.870 0.299 0.000 1.133 65 L CA 0.144 55.090 54.840 0.176 0.000 0.816 65 L CB 0.330 42.516 42.059 0.210 0.000 0.933 65 L HN 0.221 nan 8.230 nan 0.000 0.449 66 C N 1.008 120.413 119.300 0.176 0.000 2.429 66 C HA 0.374 4.834 4.460 0.000 0.000 0.310 66 C C 1.136 176.198 174.990 0.120 0.000 1.446 66 C CA -1.071 58.057 59.018 0.184 0.000 1.747 66 C CB -1.622 26.176 27.740 0.096 0.000 2.865 66 C HN 0.452 nan 8.230 nan 0.000 0.554 67 E N 2.524 122.778 120.200 0.089 0.000 2.452 67 E HA 0.125 4.475 4.350 0.000 0.000 0.261 67 E C -1.127 175.505 176.600 0.053 0.000 0.987 67 E CA -0.671 55.750 56.400 0.035 0.000 0.926 67 E CB -0.059 29.628 29.700 -0.022 0.000 0.934 67 E HN 0.470 nan 8.360 nan 0.000 0.452 68 P HA -0.208 nan 4.420 nan 0.000 0.217 68 P C 0.757 178.082 177.300 0.041 0.000 1.150 68 P CA 1.044 64.168 63.100 0.040 0.000 0.832 68 P CB 0.436 32.151 31.700 0.024 0.000 0.787 69 E N 0.546 120.758 120.200 0.021 0.000 2.150 69 E HA -0.123 4.227 4.350 0.000 0.000 0.193 69 E C 2.002 178.617 176.600 0.025 0.000 0.985 69 E CA 0.958 57.366 56.400 0.013 0.000 0.814 69 E CB -0.305 29.389 29.700 -0.010 0.000 0.752 69 E HN 0.418 nan 8.360 nan 0.000 0.466 70 K N 0.543 120.958 120.400 0.025 0.000 2.103 70 K HA -0.028 4.292 4.320 0.000 0.000 0.204 70 K C 2.211 178.951 176.600 0.234 0.000 1.052 70 K CA 0.581 56.899 56.287 0.052 0.000 0.945 70 K CB 0.065 32.494 32.500 -0.119 0.000 0.722 70 K HN -0.056 nan 8.250 nan 0.000 0.443 71 V N 1.886 121.931 119.914 0.219 0.000 2.427 71 V HA -0.211 3.909 4.120 0.000 0.000 0.248 71 V C 1.744 177.909 176.094 0.119 0.000 1.051 71 V CA 1.630 64.047 62.300 0.195 0.000 1.048 71 V CB -0.313 31.587 31.823 0.128 0.000 0.666 71 V HN 0.276 nan 8.190 nan 0.000 0.456 72 K N -0.296 120.158 120.400 0.089 0.000 2.504 72 K HA 0.042 4.362 4.320 0.000 0.000 0.195 72 K C 1.655 178.296 176.600 0.068 0.000 1.036 72 K CA 0.784 57.108 56.287 0.062 0.000 0.984 72 K CB -0.032 32.495 32.500 0.045 0.000 0.788 72 K HN 0.429 nan 8.250 nan 0.000 0.488 73 L N 0.059 121.339 121.223 0.096 0.000 2.515 73 L HA 0.097 4.437 4.340 0.000 0.000 0.223 73 L C 0.554 177.499 176.870 0.126 0.000 1.079 73 L CA -0.292 54.607 54.840 0.099 0.000 0.857 73 L CB 0.099 42.214 42.059 0.093 0.000 1.050 73 L HN 0.090 nan 8.230 nan 0.000 0.476 74 L N 2.508 123.828 121.223 0.162 0.000 2.462 74 L HA 0.191 4.531 4.340 0.000 0.000 0.283 74 L C 0.393 177.288 176.870 0.042 0.000 1.166 74 L CA 0.438 55.346 54.840 0.113 0.000 0.964 74 L CB -0.363 41.731 42.059 0.058 0.000 1.294 74 L HN 0.134 nan 8.230 nan 0.000 0.449 75 T N 1.752 116.334 114.554 0.047 0.000 2.883 75 T HA 0.482 4.832 4.350 0.000 0.000 0.284 75 T C 0.090 174.808 174.700 0.029 0.000 1.041 75 T CA -1.075 61.042 62.100 0.027 0.000 1.007 75 T CB 0.914 69.807 68.868 0.041 0.000 1.220 75 T HN 0.601 nan 8.240 nan 0.000 0.552 76 R N 0.481 120.990 120.500 0.014 0.000 2.484 76 R HA 0.186 4.526 4.340 0.000 0.000 0.293 76 R C -0.054 176.299 176.300 0.089 0.000 1.023 76 R CA 0.570 56.685 56.100 0.025 0.000 1.037 76 R CB -0.205 30.090 30.300 -0.008 0.000 0.951 76 R HN 0.938 nan 8.270 nan 0.000 0.418 77 E N 1.058 121.347 120.200 0.149 0.000 3.898 77 E HA -0.187 4.163 4.350 0.000 0.000 0.328 77 E C -0.663 176.127 176.600 0.317 0.000 0.770 77 E CA 1.076 57.617 56.400 0.235 0.000 1.267 77 E CB -2.131 27.668 29.700 0.164 0.000 1.646 77 E HN 0.745 nan 8.360 nan 0.000 0.420 78 C N 0.114 119.548 119.300 0.223 0.000 2.595 78 C HA 0.816 5.276 4.460 0.000 0.000 0.384 78 C C 1.056 176.108 174.990 0.104 0.000 1.289 78 C CA -0.200 58.924 59.018 0.177 0.000 2.372 78 C CB 1.049 28.855 27.740 0.110 0.000 2.593 78 C HN 0.548 nan 8.230 nan 0.000 0.639 79 S N 2.222 117.888 115.700 -0.056 0.000 2.508 79 S HA 0.764 5.234 4.470 0.000 0.000 0.284 79 S C -0.755 173.722 174.600 -0.205 0.000 1.192 79 S CA -0.570 57.381 58.200 -0.415 0.000 1.070 79 S CB 0.460 63.346 63.200 -0.523 0.000 1.004 79 S HN 0.770 nan 8.310 nan 0.000 0.493 80 L N 1.374 122.467 121.223 -0.217 0.000 2.283 80 L HA 0.645 4.985 4.340 0.000 0.000 0.259 80 L C -0.196 176.642 176.870 -0.052 0.000 1.027 80 L CA -0.655 54.159 54.840 -0.044 0.000 0.828 80 L CB 2.065 44.146 42.059 0.036 0.000 1.380 80 L HN 0.803 nan 8.230 nan 0.000 0.425 81 E N 1.818 122.039 120.200 0.035 0.000 2.235 81 E HA 0.480 4.831 4.350 0.000 0.000 0.252 81 E C -1.601 175.064 176.600 0.107 0.000 0.886 81 E CA -0.353 56.072 56.400 0.042 0.000 0.767 81 E CB 1.165 30.873 29.700 0.012 0.000 1.205 81 E HN 0.441 nan 8.360 nan 0.000 0.421 82 I N 3.462 124.102 120.570 0.117 0.000 2.378 82 I HA 0.299 4.469 4.170 0.000 0.000 0.291 82 I C -0.341 175.798 176.117 0.037 0.000 0.992 82 I CA -0.586 60.794 61.300 0.133 0.000 1.154 82 I CB 2.176 40.255 38.000 0.132 0.000 1.315 82 I HN 0.402 nan 8.210 nan 0.000 0.448 83 T N 4.503 119.074 114.554 0.029 0.000 2.809 83 T HA 0.731 5.081 4.350 0.000 0.000 0.284 83 T C -0.012 174.660 174.700 -0.046 0.000 0.992 83 T CA -0.623 61.446 62.100 -0.052 0.000 0.957 83 T CB 1.725 70.573 68.868 -0.034 0.000 0.942 83 T HN 0.915 nan 8.240 nan 0.000 0.439 84 G N 1.818 110.553 108.800 -0.109 0.000 2.600 84 G HA2 0.610 4.570 3.960 0.000 0.000 0.293 84 G HA3 0.610 4.570 3.960 0.000 0.000 0.293 84 G C -1.740 173.097 174.900 -0.105 0.000 1.408 84 G CA -0.928 44.125 45.100 -0.079 0.000 0.782 84 G HN 0.649 nan 8.290 nan 0.000 0.482 85 R N -0.118 120.340 120.500 -0.071 0.000 2.407 85 R HA 0.574 4.914 4.340 0.000 0.000 0.303 85 R C -0.563 175.703 176.300 -0.057 0.000 0.981 85 R CA -0.654 55.408 56.100 -0.064 0.000 0.905 85 R CB 0.856 31.128 30.300 -0.046 0.000 1.099 85 R HN 0.360 nan 8.270 nan 0.000 0.459 86 L N 4.993 126.186 121.223 -0.049 0.000 2.268 86 L HA 0.282 4.622 4.340 0.000 0.000 0.289 86 L C -0.390 176.461 176.870 -0.032 0.000 1.064 86 L CA -0.570 54.256 54.840 -0.024 0.000 0.824 86 L CB 0.825 42.891 42.059 0.011 0.000 1.202 86 L HN 0.645 nan 8.230 nan 0.000 0.433 87 N N 1.613 120.275 118.700 -0.063 0.000 2.478 87 N HA 0.681 5.421 4.740 0.000 0.000 0.275 87 N C -0.127 175.313 175.510 -0.117 0.000 1.221 87 N CA -0.535 52.466 53.050 -0.081 0.000 0.979 87 N CB 1.222 39.650 38.487 -0.098 0.000 1.202 87 N HN 0.570 nan 8.380 nan 0.000 0.564 88 A N -0.340 122.423 122.820 -0.095 0.000 2.248 88 A HA 0.591 4.911 4.320 0.000 0.000 0.316 88 A C -1.103 176.386 177.584 -0.157 0.000 1.101 88 A CA -0.305 51.692 52.037 -0.067 0.000 0.875 88 A CB 0.094 19.105 19.000 0.017 0.000 1.207 88 A HN 0.576 nan 8.150 nan 0.000 0.504 89 Y N -0.661 119.643 120.300 0.007 0.000 2.323 89 Y HA 0.473 5.023 4.550 0.000 0.000 0.331 89 Y C 0.723 176.604 175.900 -0.032 0.000 1.092 89 Y CA 0.267 58.359 58.100 -0.012 0.000 1.150 89 Y CB 1.581 40.025 38.460 -0.026 0.000 1.200 89 Y HN 0.645 nan 8.280 nan 0.000 0.472 90 A N 3.026 125.904 122.820 0.096 0.000 3.047 90 A HA 0.578 4.898 4.320 0.000 0.000 0.337 90 A C 1.097 178.684 177.584 0.005 0.000 1.143 90 A CA 0.111 52.170 52.037 0.036 0.000 0.905 90 A CB -0.847 18.163 19.000 0.018 0.000 1.088 90 A HN 1.164 nan 8.150 nan 0.000 0.488 91 G N 0.781 109.562 108.800 -0.030 0.000 4.610 91 G HA2 -0.342 3.618 3.960 0.000 0.000 0.323 91 G HA3 -0.342 3.618 3.960 0.000 0.000 0.323 91 G C 1.634 176.439 174.900 -0.159 0.000 1.377 91 G CA 1.860 46.912 45.100 -0.080 0.000 1.023 91 G HN 1.561 nan 8.290 nan 0.000 0.755 92 K N 1.665 122.028 120.400 -0.062 0.000 1.988 92 K HA -0.105 4.215 4.320 0.000 0.000 0.221 92 K C 1.428 178.005 176.600 -0.039 0.000 1.053 92 K CA 2.291 58.567 56.287 -0.018 0.000 0.959 92 K CB -1.500 31.017 32.500 0.028 0.000 0.728 92 K HN 1.732 nan 8.250 nan 0.000 0.447 93 N N 1.923 120.630 118.700 0.011 0.000 2.513 93 N HA 0.079 4.820 4.740 0.000 0.000 0.268 93 N C -0.971 174.527 175.510 -0.019 0.000 1.180 93 N CA -0.016 53.087 53.050 0.088 0.000 0.948 93 N CB 0.425 39.010 38.487 0.165 0.000 1.083 93 N HN 0.569 nan 8.380 nan 0.000 0.455 94 H N 0.268 119.344 119.070 0.011 0.000 2.499 94 H HA 0.494 5.051 4.556 0.000 0.000 0.340 94 H C -1.867 173.300 175.328 -0.267 0.000 1.148 94 H CA -1.461 54.506 56.048 -0.135 0.000 1.215 94 H CB 0.999 30.693 29.762 -0.113 0.000 1.529 94 H HN 0.519 nan 8.280 nan 0.000 0.510 95 P HA 0.062 nan 4.420 nan 0.000 0.269 95 P C -2.344 174.866 177.300 -0.149 0.000 1.215 95 P CA -1.059 61.757 63.100 -0.474 0.000 0.780 95 P CB -0.021 31.318 31.700 -0.601 0.000 0.898 96 P HA 0.144 nan 4.420 nan 0.000 0.274 96 P C -0.416 176.835 177.300 -0.081 0.000 1.237 96 P CA -0.203 62.862 63.100 -0.058 0.000 0.793 96 P CB 0.563 32.253 31.700 -0.017 0.000 0.977 97 E N 1.375 121.519 120.200 -0.092 0.000 1.842 97 E HA 0.267 4.617 4.350 0.000 0.000 0.278 97 E C -0.668 175.861 176.600 -0.118 0.000 1.171 97 E CA 0.114 56.455 56.400 -0.099 0.000 1.127 97 E CB -1.353 28.288 29.700 -0.099 0.000 1.100 97 E HN 0.288 nan 8.360 nan 0.000 0.456 98 I N 1.677 122.165 120.570 -0.137 0.000 2.802 98 I HA 0.486 4.656 4.170 0.000 0.000 0.298 98 I C -0.137 175.869 176.117 -0.185 0.000 1.176 98 I CA -1.578 59.584 61.300 -0.231 0.000 1.025 98 I CB 2.008 39.782 38.000 -0.378 0.000 1.243 98 I HN 0.287 nan 8.210 nan 0.000 0.424 99 A N 2.780 125.480 122.820 -0.199 0.000 2.407 99 A HA 0.334 4.654 4.320 0.000 0.000 0.248 99 A C 0.276 177.864 177.584 0.007 0.000 1.082 99 A CA 0.064 52.053 52.037 -0.081 0.000 0.785 99 A CB -0.007 18.958 19.000 -0.059 0.000 1.020 99 A HN 0.930 nan 8.150 nan 0.000 0.489 100 D N -1.252 119.181 120.400 0.055 0.000 2.911 100 D HA -0.180 4.460 4.640 0.000 0.000 0.227 100 D C -0.146 176.237 176.300 0.139 0.000 1.164 100 D CA 1.275 55.339 54.000 0.106 0.000 0.782 100 D CB -1.590 39.289 40.800 0.133 0.000 1.094 100 D HN 0.534 nan 8.370 nan 0.000 0.425 101 I N 0.943 121.565 120.570 0.088 0.000 2.533 101 I HA 0.098 4.268 4.170 0.000 0.000 0.284 101 I C 0.212 176.388 176.117 0.097 0.000 1.109 101 I CA -0.501 60.860 61.300 0.102 0.000 1.412 101 I CB 0.491 38.513 38.000 0.036 0.000 1.396 101 I HN 0.071 nan 8.210 nan 0.000 0.543 102 L N 8.288 129.582 121.223 0.119 0.000 2.513 102 L HA 0.132 4.472 4.340 0.000 0.000 0.272 102 L C 0.760 177.738 176.870 0.180 0.000 1.187 102 L CA 0.507 55.423 54.840 0.127 0.000 0.895 102 L CB -0.090 42.046 42.059 0.128 0.000 1.147 102 L HN 0.661 nan 8.230 nan 0.000 0.483 103 N N 5.485 124.283 118.700 0.163 0.000 2.683 103 N HA 0.183 4.923 4.740 0.000 0.000 0.256 103 N C -1.425 174.283 175.510 0.329 0.000 1.270 103 N CA 0.260 53.435 53.050 0.209 0.000 0.954 103 N CB -0.701 37.859 38.487 0.122 0.000 1.289 103 N HN 0.560 nan 8.380 nan 0.000 0.508 104 L N 0.005 121.436 121.223 0.347 0.000 2.543 104 L HA 0.294 4.635 4.340 0.000 0.000 0.265 104 L C -0.097 176.833 176.870 0.100 0.000 0.945 104 L CA -0.667 54.279 54.840 0.176 0.000 0.869 104 L CB 2.511 44.644 42.059 0.122 0.000 1.294 104 L HN 0.056 nan 8.230 nan 0.000 0.405 105 E N 3.056 123.123 120.200 -0.222 0.000 2.349 105 E HA 0.437 4.788 4.350 0.000 0.000 0.262 105 E C -0.999 175.574 176.600 -0.046 0.000 1.088 105 E CA -0.557 55.749 56.400 -0.157 0.000 0.899 105 E CB 1.523 30.963 29.700 -0.434 0.000 1.044 105 E HN 0.473 nan 8.360 nan 0.000 0.420 106 M N 3.425 123.038 119.600 0.021 0.000 2.134 106 M HA 0.185 4.665 4.480 0.000 0.000 0.310 106 M C -1.271 175.020 176.300 -0.015 0.000 0.966 106 M CA -0.639 54.670 55.300 0.016 0.000 0.922 106 M CB 1.492 34.136 32.600 0.073 0.000 1.537 106 M HN 0.432 nan 8.290 nan 0.000 0.424 107 Q N 4.004 123.782 119.800 -0.037 0.000 2.344 107 Q HA 0.216 4.556 4.340 0.000 0.000 0.253 107 Q C -0.695 175.288 176.000 -0.028 0.000 1.050 107 Q CA -0.129 55.651 55.803 -0.040 0.000 0.912 107 Q CB 0.905 29.618 28.738 -0.041 0.000 1.258 107 Q HN 0.570 nan 8.270 nan 0.000 0.443 108 V N 3.565 123.467 119.914 -0.020 0.000 2.479 108 V HA -0.049 4.071 4.120 0.000 0.000 0.281 108 V C 1.712 177.832 176.094 0.043 0.000 1.031 108 V CA 0.809 63.119 62.300 0.018 0.000 1.038 108 V CB 0.766 32.605 31.823 0.028 0.000 0.981 108 V HN 0.865 nan 8.190 nan 0.000 0.478 109 T N 1.683 116.259 114.554 0.037 0.000 3.010 109 T HA 0.138 4.488 4.350 0.000 0.000 0.252 109 T C 0.378 175.113 174.700 0.058 0.000 1.047 109 T CA 0.528 62.647 62.100 0.031 0.000 1.140 109 T CB 0.126 68.994 68.868 -0.001 0.000 0.885 109 T HN 0.819 nan 8.240 nan 0.000 0.464 110 E N -0.189 120.064 120.200 0.088 0.000 2.390 110 E HA 0.532 4.882 4.350 0.000 0.000 0.280 110 E C -1.544 175.175 176.600 0.199 0.000 0.992 110 E CA -1.448 55.004 56.400 0.087 0.000 0.790 110 E CB 1.185 30.878 29.700 -0.012 0.000 1.248 110 E HN 0.523 nan 8.360 nan 0.000 0.447 111 W N 1.096 122.378 121.300 -0.030 0.000 3.137 111 W HA 0.724 5.384 4.660 0.000 0.000 0.324 111 W C -1.949 174.555 176.519 -0.025 0.000 1.253 111 W CA -0.914 56.416 57.345 -0.026 0.000 1.183 111 W CB 1.286 30.735 29.460 -0.017 0.000 1.424 111 W HN 0.769 nan 8.180 nan 0.000 0.566 112 K N 1.834 122.328 120.400 0.157 0.000 2.550 112 K HA 0.421 4.741 4.320 0.000 0.000 0.252 112 K C -1.849 174.827 176.600 0.126 0.000 0.943 112 K CA -0.555 55.718 56.287 -0.023 0.000 0.806 112 K CB 2.879 35.340 32.500 -0.063 0.000 1.289 112 K HN 0.388 nan 8.250 nan 0.000 0.435 113 V N 6.346 126.327 119.914 0.111 0.000 2.508 113 V HA 0.113 4.233 4.120 0.000 0.000 0.281 113 V C 1.379 177.491 176.094 0.030 0.000 1.041 113 V CA 0.111 62.479 62.300 0.113 0.000 1.016 113 V CB 0.913 32.815 31.823 0.131 0.000 0.984 113 V HN 0.765 nan 8.190 nan 0.000 0.478 114 I N 3.116 123.687 120.570 0.001 0.000 2.556 114 I HA 0.268 4.438 4.170 0.000 0.000 0.251 114 I C 1.280 177.393 176.117 -0.006 0.000 1.105 114 I CA 0.851 62.137 61.300 -0.024 0.000 1.436 114 I CB 0.063 38.023 38.000 -0.068 0.000 1.139 114 I HN 0.712 nan 8.210 nan 0.000 0.438 115 G N 1.234 110.034 108.800 -0.001 0.000 2.609 115 G HA2 0.453 4.413 3.960 0.000 0.000 0.308 115 G HA3 0.453 4.413 3.960 0.000 0.000 0.308 115 G C -0.864 174.073 174.900 0.061 0.000 1.369 115 G CA -0.371 44.751 45.100 0.037 0.000 0.958 115 G HN 0.035 nan 8.290 nan 0.000 0.499 116 E N 0.434 120.673 120.200 0.065 0.000 2.391 116 E HA 0.414 4.764 4.350 0.000 0.000 0.255 116 E C -0.123 176.532 176.600 0.091 0.000 1.187 116 E CA -0.063 56.382 56.400 0.074 0.000 0.941 116 E CB 1.176 30.911 29.700 0.060 0.000 1.010 116 E HN 0.328 nan 8.360 nan 0.000 0.458 117 S N 1.603 117.357 115.700 0.089 0.000 2.423 117 S HA 0.286 4.756 4.470 0.000 0.000 0.213 117 S C -2.714 171.930 174.600 0.074 0.000 1.131 117 S CA -1.468 56.789 58.200 0.096 0.000 1.155 117 S CB 0.404 63.678 63.200 0.123 0.000 1.202 117 S HN 0.159 nan 8.310 nan 0.000 0.441 118 P HA 0.143 nan 4.420 nan 0.000 0.267 118 P C 0.817 178.145 177.300 0.045 0.000 1.195 118 P CA -0.059 63.071 63.100 0.050 0.000 0.773 118 P CB 0.370 32.098 31.700 0.047 0.000 0.837 119 I N 1.267 121.858 120.570 0.036 0.000 2.830 119 I HA -0.145 4.025 4.170 0.000 0.000 0.263 119 I C 1.535 177.668 176.117 0.027 0.000 1.230 119 I CA 0.970 62.287 61.300 0.029 0.000 1.480 119 I CB -0.651 37.363 38.000 0.022 0.000 1.095 119 I HN 0.396 nan 8.210 nan 0.000 0.455 120 D N 1.302 121.719 120.400 0.030 0.000 2.403 120 D HA -0.195 4.445 4.640 0.000 0.000 0.227 120 D C 1.898 178.217 176.300 0.031 0.000 0.995 120 D CA 0.464 54.481 54.000 0.028 0.000 0.928 120 D CB -0.264 40.554 40.800 0.029 0.000 0.887 120 D HN 0.283 nan 8.370 nan 0.000 0.529 121 L N 0.623 121.867 121.223 0.034 0.000 2.083 121 L HA -0.125 4.215 4.340 0.000 0.000 0.209 121 L C 1.873 178.756 176.870 0.021 0.000 1.083 121 L CA 1.712 56.571 54.840 0.033 0.000 0.752 121 L CB -0.545 41.539 42.059 0.041 0.000 0.899 121 L HN -0.147 nan 8.230 nan 0.000 0.433 122 E N 0.153 120.365 120.200 0.019 0.000 2.209 122 E HA -0.201 4.149 4.350 0.000 0.000 0.196 122 E C 1.869 178.476 176.600 0.011 0.000 0.993 122 E CA 1.073 57.481 56.400 0.013 0.000 0.819 122 E CB -0.541 29.165 29.700 0.011 0.000 0.745 122 E HN 0.625 nan 8.360 nan 0.000 0.477 123 N N 0.629 119.337 118.700 0.014 0.000 2.270 123 N HA -0.048 4.692 4.740 0.000 0.000 0.181 123 N C 2.043 177.560 175.510 0.013 0.000 1.016 123 N CA 0.538 53.596 53.050 0.014 0.000 0.870 123 N CB -0.155 38.342 38.487 0.017 0.000 0.979 123 N HN 0.256 nan 8.380 nan 0.000 0.431 124 I N 0.377 120.954 120.570 0.012 0.000 2.163 124 I HA -0.128 4.042 4.170 0.000 0.000 0.240 124 I C 0.357 176.473 176.117 -0.003 0.000 1.081 124 I CA 0.986 62.290 61.300 0.007 0.000 1.353 124 I CB 0.052 38.051 38.000 -0.003 0.000 1.054 124 I HN -0.045 nan 8.210 nan 0.000 0.407 125 I N 1.477 122.041 120.570 -0.009 0.000 2.436 125 I HA 0.302 4.472 4.170 0.000 0.000 0.289 125 I C -0.933 175.184 176.117 0.000 0.000 1.010 125 I CA -0.339 60.957 61.300 -0.008 0.000 1.098 125 I CB 1.044 39.033 38.000 -0.018 0.000 1.266 125 I HN 0.329 nan 8.210 nan 0.000 0.434 126 N N 4.695 123.397 118.700 0.002 0.000 3.277 126 N HA 0.315 5.055 4.740 0.000 0.000 0.278 126 N C 0.322 175.831 175.510 -0.001 0.000 1.544 126 N CA -0.888 52.163 53.050 0.002 0.000 0.869 126 N CB 0.951 39.440 38.487 0.003 0.000 1.584 126 N HN 0.385 nan 8.380 nan 0.000 0.564 127 K N -0.847 119.551 120.400 -0.003 0.000 2.032 127 K HA -0.206 4.114 4.320 0.000 0.000 0.218 127 K C -0.402 176.195 176.600 -0.004 0.000 1.054 127 K CA 2.017 58.301 56.287 -0.006 0.000 0.941 127 K CB -0.673 31.823 32.500 -0.007 0.000 0.720 127 K HN 0.566 nan 8.250 nan 0.000 0.449 128 D N 1.340 121.739 120.400 -0.001 0.000 2.690 128 D HA 0.113 4.753 4.640 0.000 0.000 0.236 128 D C -0.589 175.714 176.300 0.004 0.000 1.218 128 D CA 0.132 54.133 54.000 0.001 0.000 0.829 128 D CB 0.458 41.259 40.800 0.002 0.000 1.009 128 D HN 0.094 nan 8.370 nan 0.000 0.482 129 S N 0.468 116.170 115.700 0.004 0.000 2.442 129 S HA 0.289 4.759 4.470 0.000 0.000 0.297 129 S C 0.587 175.193 174.600 0.009 0.000 1.131 129 S CA -0.777 57.428 58.200 0.008 0.000 1.092 129 S CB 1.513 64.717 63.200 0.007 0.000 0.998 129 S HN 0.308 nan 8.310 nan 0.000 0.478 130 S N 3.292 119.001 115.700 0.015 0.000 2.589 130 S HA 0.294 4.764 4.470 0.000 0.000 0.265 130 S C 1.377 175.991 174.600 0.024 0.000 1.342 130 S CA -0.673 57.538 58.200 0.019 0.000 1.005 130 S CB 0.050 63.265 63.200 0.024 0.000 0.909 130 S HN 0.619 nan 8.310 nan 0.000 0.555 131 I N 1.347 121.934 120.570 0.028 0.000 2.163 131 I HA -0.084 4.086 4.170 0.000 0.000 0.243 131 I C -0.729 175.426 176.117 0.064 0.000 1.085 131 I CA 1.009 62.332 61.300 0.039 0.000 1.347 131 I CB -1.667 36.357 38.000 0.040 0.000 1.044 131 I HN 0.514 nan 8.210 nan 0.000 0.408 132 P HA -0.227 nan 4.420 nan 0.000 0.215 132 P C 1.562 178.896 177.300 0.058 0.000 1.157 132 P CA 1.425 64.567 63.100 0.070 0.000 0.874 132 P CB -0.025 31.712 31.700 0.060 0.000 0.790 133 Q N 0.403 120.230 119.800 0.045 0.000 2.096 133 Q HA -0.167 4.173 4.340 0.000 0.000 0.204 133 Q C 1.937 177.962 176.000 0.041 0.000 0.982 133 Q CA 1.894 57.720 55.803 0.039 0.000 0.850 133 Q CB -0.676 28.080 28.738 0.029 0.000 0.901 133 Q HN 0.119 nan 8.270 nan 0.000 0.422 134 K N -1.084 119.340 120.400 0.041 0.000 2.288 134 K HA -0.002 4.318 4.320 0.000 0.000 0.201 134 K C 1.682 178.322 176.600 0.065 0.000 1.048 134 K CA 0.855 57.165 56.287 0.039 0.000 0.956 134 K CB 0.134 32.651 32.500 0.029 0.000 0.746 134 K HN 0.319 nan 8.250 nan 0.000 0.461 135 M N -0.149 119.502 119.600 0.084 0.000 2.447 135 M HA -0.036 4.444 4.480 0.000 0.000 0.266 135 M C 2.111 178.473 176.300 0.104 0.000 1.120 135 M CA 1.176 56.543 55.300 0.112 0.000 1.166 135 M CB -0.511 32.167 32.600 0.130 0.000 1.349 135 M HN 0.023 nan 8.290 nan 0.000 0.463 136 Q N 1.831 121.678 119.800 0.078 0.000 2.061 136 Q HA -0.093 4.247 4.340 0.000 0.000 0.204 136 Q C 0.690 176.766 176.000 0.127 0.000 0.984 136 Q CA 1.516 57.361 55.803 0.070 0.000 0.846 136 Q CB 0.002 28.772 28.738 0.054 0.000 0.902 136 Q HN 0.416 nan 8.270 nan 0.000 0.421 137 N N 0.126 118.897 118.700 0.118 0.000 2.558 137 N HA 0.079 4.819 4.740 0.000 0.000 0.281 137 N C 0.279 175.785 175.510 -0.007 0.000 1.219 137 N CA -0.011 53.096 53.050 0.095 0.000 0.942 137 N CB 0.320 38.803 38.487 -0.007 0.000 1.241 137 N HN 0.233 nan 8.380 nan 0.000 0.511 138 R N 1.069 121.670 120.500 0.169 0.000 2.193 138 R HA -0.126 4.214 4.340 0.000 0.000 0.229 138 R C 2.209 178.646 176.300 0.228 0.000 1.110 138 R CA 1.236 57.449 56.100 0.189 0.000 0.988 138 R CB -0.164 30.310 30.300 0.290 0.000 0.871 138 R HN 0.411 nan 8.270 nan 0.000 0.458 139 H N -0.239 118.999 119.070 0.280 0.000 2.422 139 H HA -0.121 4.435 4.556 0.000 0.000 0.298 139 H C 1.568 176.953 175.328 0.095 0.000 1.098 139 H CA 1.270 57.454 56.048 0.227 0.000 1.315 139 H CB -0.118 29.733 29.762 0.148 0.000 1.382 139 H HN 0.205 nan 8.280 nan 0.000 0.523 140 I N 1.184 121.446 120.570 -0.514 0.000 2.333 140 I HA -0.127 4.043 4.170 0.000 0.000 0.246 140 I C 2.801 178.853 176.117 -0.108 0.000 1.106 140 I CA 0.371 61.492 61.300 -0.298 0.000 1.411 140 I CB -0.925 36.873 38.000 -0.336 0.000 1.082 140 I HN 0.120 nan 8.210 nan 0.000 0.420 141 V N 2.628 122.497 119.914 -0.074 0.000 2.407 141 V HA -0.229 3.891 4.120 0.000 0.000 0.248 141 V C 2.487 178.578 176.094 -0.004 0.000 1.055 141 V CA 1.806 64.099 62.300 -0.012 0.000 1.049 141 V CB -0.683 31.146 31.823 0.011 0.000 0.662 141 V HN 0.470 nan 8.190 nan 0.000 0.455 142 I N -1.636 118.922 120.570 -0.019 0.000 2.916 142 I HA -0.111 4.059 4.170 0.000 0.000 0.267 142 I C 2.248 178.332 176.117 -0.055 0.000 1.263 142 I CA 1.310 62.581 61.300 -0.048 0.000 1.471 142 I CB -0.522 37.430 38.000 -0.080 0.000 1.089 142 I HN 0.136 nan 8.210 nan 0.000 0.468 143 R N 1.897 122.374 120.500 -0.038 0.000 2.299 143 R HA 0.097 4.437 4.340 0.000 0.000 0.197 143 R C 1.108 177.445 176.300 0.060 0.000 0.971 143 R CA 0.543 56.624 56.100 -0.030 0.000 1.030 143 R CB -0.198 30.080 30.300 -0.036 0.000 0.932 143 R HN 0.592 nan 8.270 nan 0.000 0.477 144 S N 0.493 116.238 115.700 0.075 0.000 2.572 144 S HA -0.021 4.449 4.470 0.000 0.000 0.279 144 S C 1.142 175.768 174.600 0.042 0.000 1.341 144 S CA -0.604 57.684 58.200 0.146 0.000 1.043 144 S CB 1.956 65.232 63.200 0.127 0.000 0.887 144 S HN 0.252 nan 8.310 nan 0.000 0.516 145 E N 1.150 121.336 120.200 -0.023 0.000 2.048 145 E HA -0.353 3.997 4.350 0.000 0.000 0.202 145 E C 1.769 178.347 176.600 -0.038 0.000 1.021 145 E CA 2.105 58.405 56.400 -0.167 0.000 0.825 145 E CB -0.420 29.107 29.700 -0.287 0.000 0.756 145 E HN 0.992 nan 8.360 nan 0.000 0.454 146 H N -0.343 118.694 119.070 -0.055 0.000 2.353 146 H HA -0.063 4.493 4.556 0.000 0.000 0.300 146 H C 1.972 177.276 175.328 -0.040 0.000 1.090 146 H CA 2.502 58.522 56.048 -0.046 0.000 1.327 146 H CB -0.330 29.413 29.762 -0.032 0.000 1.383 146 H HN 0.103 nan 8.280 nan 0.000 0.508 147 T N 0.382 114.849 114.554 -0.145 0.000 2.812 147 T HA -0.153 4.197 4.350 0.000 0.000 0.264 147 T C 1.920 176.519 174.700 -0.169 0.000 1.042 147 T CA 1.127 63.112 62.100 -0.191 0.000 1.140 147 T CB -0.180 68.648 68.868 -0.067 0.000 0.870 147 T HN 0.432 nan 8.240 nan 0.000 0.445 148 Q N 0.619 120.348 119.800 -0.118 0.000 2.077 148 Q HA -0.218 4.122 4.340 0.000 0.000 0.206 148 Q C 2.310 178.238 176.000 -0.120 0.000 0.989 148 Q CA 1.386 57.124 55.803 -0.109 0.000 0.853 148 Q CB -0.077 28.613 28.738 -0.080 0.000 0.907 148 Q HN 0.386 nan 8.270 nan 0.000 0.418 149 Q N -0.314 119.408 119.800 -0.130 0.000 2.124 149 Q HA -0.105 4.235 4.340 0.000 0.000 0.202 149 Q C 2.243 178.144 176.000 -0.164 0.000 0.977 149 Q CA 1.173 56.897 55.803 -0.131 0.000 0.850 149 Q CB -0.389 28.282 28.738 -0.111 0.000 0.901 149 Q HN 0.294 nan 8.270 nan 0.000 0.429 150 V N 1.073 120.846 119.914 -0.235 0.000 2.343 150 V HA -0.226 3.894 4.120 0.000 0.000 0.247 150 V C 2.389 178.409 176.094 -0.123 0.000 1.051 150 V CA 1.331 63.510 62.300 -0.202 0.000 1.036 150 V CB -0.534 31.122 31.823 -0.277 0.000 0.654 150 V HN 0.262 nan 8.190 nan 0.000 0.451 151 L N -0.757 120.392 121.223 -0.123 0.000 2.141 151 L HA -0.184 4.157 4.340 0.000 0.000 0.209 151 L C 2.622 179.449 176.870 -0.073 0.000 1.094 151 L CA 1.439 56.225 54.840 -0.090 0.000 0.763 151 L CB -0.468 41.528 42.059 -0.106 0.000 0.908 151 L HN 0.379 nan 8.230 nan 0.000 0.437 152 Q N -0.313 119.433 119.800 -0.091 0.000 2.137 152 Q HA -0.107 4.233 4.340 0.000 0.000 0.198 152 Q C 2.376 178.318 176.000 -0.097 0.000 0.960 152 Q CA 0.988 56.738 55.803 -0.089 0.000 0.847 152 Q CB 0.062 28.739 28.738 -0.101 0.000 0.915 152 Q HN 0.502 nan 8.270 nan 0.000 0.448 153 L N 0.275 121.429 121.223 -0.114 0.000 2.093 153 L HA -0.174 4.166 4.340 0.000 0.000 0.208 153 L C 2.625 179.492 176.870 -0.005 0.000 1.085 153 L CA 1.056 55.830 54.840 -0.110 0.000 0.755 153 L CB -0.325 41.668 42.059 -0.110 0.000 0.904 153 L HN 0.174 nan 8.230 nan 0.000 0.435 154 R N -0.405 120.100 120.500 0.008 0.000 2.091 154 R HA -0.203 4.137 4.340 0.000 0.000 0.238 154 R C 2.494 178.856 176.300 0.103 0.000 1.136 154 R CA 1.817 57.958 56.100 0.067 0.000 0.959 154 R CB -0.328 29.998 30.300 0.044 0.000 0.856 154 R HN 0.154 nan 8.270 nan 0.000 0.437 155 S N 0.135 115.872 115.700 0.063 0.000 2.359 155 S HA -0.154 4.316 4.470 0.000 0.000 0.224 155 S C 1.667 176.358 174.600 0.151 0.000 1.035 155 S CA 1.469 59.720 58.200 0.085 0.000 1.018 155 S CB -0.193 63.021 63.200 0.024 0.000 0.876 155 S HN 0.420 nan 8.310 nan 0.000 0.448 156 E N 0.780 121.062 120.200 0.137 0.000 2.077 156 E HA -0.078 4.272 4.350 0.000 0.000 0.193 156 E C 2.090 178.932 176.600 0.403 0.000 0.989 156 E CA 1.013 57.569 56.400 0.260 0.000 0.800 156 E CB -0.486 29.368 29.700 0.257 0.000 0.746 156 E HN 0.595 nan 8.360 nan 0.000 0.452 157 I N 1.337 122.098 120.570 0.319 0.000 2.208 157 I HA -0.315 3.855 4.170 0.000 0.000 0.245 157 I C 2.553 178.919 176.117 0.416 0.000 1.097 157 I CA 1.259 62.760 61.300 0.335 0.000 1.363 157 I CB -0.227 37.944 38.000 0.284 0.000 1.051 157 I HN 0.090 nan 8.210 nan 0.000 0.413 158 Q N -0.382 119.648 119.800 0.382 0.000 2.119 158 Q HA -0.238 4.102 4.340 0.000 0.000 0.201 158 Q C 2.094 178.307 176.000 0.355 0.000 0.972 158 Q CA 1.614 57.652 55.803 0.390 0.000 0.847 158 Q CB -0.351 28.551 28.738 0.274 0.000 0.903 158 Q HN 0.694 nan 8.270 nan 0.000 0.433 159 W N 0.389 121.745 121.300 0.093 0.000 2.338 159 W HA -0.251 4.409 4.660 0.000 0.000 0.304 159 W C 0.933 177.401 176.519 -0.084 0.000 1.212 159 W CA 1.212 58.522 57.345 -0.059 0.000 1.264 159 W CB -0.157 29.154 29.460 -0.249 0.000 1.142 159 W HN 0.184 nan 8.180 nan 0.000 0.512 160 Y N -0.573 119.738 120.300 0.018 0.000 2.395 160 Y HA -0.097 4.453 4.550 0.000 0.000 0.293 160 Y C 2.231 177.991 175.900 -0.233 0.000 1.123 160 Y CA 1.272 59.256 58.100 -0.193 0.000 1.227 160 Y CB -1.220 37.189 38.460 -0.084 0.000 1.012 160 Y HN -0.181 nan 8.280 nan 0.000 0.552 161 F N 0.126 120.114 119.950 0.063 0.000 2.084 161 F HA -0.173 4.354 4.527 0.000 0.000 0.296 161 F C 2.343 178.130 175.800 -0.023 0.000 1.111 161 F CA 1.490 59.495 58.000 0.008 0.000 1.224 161 F CB -0.556 38.515 39.000 0.119 0.000 0.991 161 F HN -0.146 nan 8.300 nan 0.000 0.471 162 R N 0.034 120.634 120.500 0.166 0.000 2.120 162 R HA -0.184 4.156 4.340 0.000 0.000 0.234 162 R C 2.228 178.426 176.300 -0.170 0.000 1.123 162 R CA 1.395 57.515 56.100 0.034 0.000 0.975 162 R CB -0.346 29.973 30.300 0.031 0.000 0.866 162 R HN 0.242 nan 8.270 nan 0.000 0.446 163 K N 0.004 120.162 120.400 -0.404 0.000 2.097 163 K HA -0.195 4.125 4.320 0.000 0.000 0.205 163 K C 1.922 178.418 176.600 -0.173 0.000 1.050 163 K CA 1.235 57.271 56.287 -0.418 0.000 0.938 163 K CB -0.129 32.036 32.500 -0.558 0.000 0.718 163 K HN 0.132 nan 8.250 nan 0.000 0.442 164 Y N 0.268 120.399 120.300 -0.281 0.000 2.145 164 Y HA -0.298 4.253 4.550 0.000 0.000 0.286 164 Y C 1.705 177.391 175.900 -0.358 0.000 1.145 164 Y CA 1.862 59.760 58.100 -0.335 0.000 1.148 164 Y CB -0.286 37.886 38.460 -0.480 0.000 0.981 164 Y HN 0.078 nan 8.280 nan 0.000 0.507 165 Y N -1.077 119.137 120.300 -0.143 0.000 2.274 165 Y HA -0.260 4.290 4.550 0.000 0.000 0.290 165 Y C 2.845 178.698 175.900 -0.078 0.000 1.145 165 Y CA 1.883 59.789 58.100 -0.322 0.000 1.203 165 Y CB -0.877 36.966 38.460 -1.028 0.000 0.984 165 Y HN 0.345 nan 8.280 nan 0.000 0.533 166 H N 0.020 119.055 119.070 -0.058 0.000 2.363 166 H HA -0.118 4.438 4.556 0.000 0.000 0.301 166 H C 1.066 176.256 175.328 -0.229 0.000 1.074 166 H CA 1.605 57.609 56.048 -0.074 0.000 1.354 166 H CB 0.158 29.865 29.762 -0.092 0.000 1.397 166 H HN 0.293 nan 8.280 nan 0.000 0.516 167 D N 0.200 120.488 120.400 -0.186 0.000 2.219 167 D HA -0.095 4.545 4.640 0.000 0.000 0.205 167 D C 1.053 177.127 176.300 -0.376 0.000 0.970 167 D CA 0.757 54.585 54.000 -0.286 0.000 0.851 167 D CB -0.208 40.461 40.800 -0.219 0.000 0.943 167 D HN 0.366 nan 8.370 nan 0.000 0.488 168 N N 0.534 119.057 118.700 -0.296 0.000 2.251 168 N HA -0.036 4.704 4.740 0.000 0.000 0.217 168 N C -0.562 175.074 175.510 0.209 0.000 1.124 168 N CA -0.040 52.982 53.050 -0.046 0.000 0.843 168 N CB 0.234 38.658 38.487 -0.105 0.000 1.024 168 N HN 0.311 nan 8.380 nan 0.000 0.501 169 H N -0.331 118.781 119.070 0.070 0.000 2.677 169 H HA -0.176 4.380 4.556 0.000 0.000 0.321 169 H C -0.671 174.707 175.328 0.084 0.000 1.171 169 H CA 0.661 56.725 56.048 0.026 0.000 1.139 169 H CB -2.205 27.525 29.762 -0.053 0.000 1.515 169 H HN 0.260 nan 8.280 nan 0.000 0.423 170 F N 0.457 120.507 119.950 0.168 0.000 2.394 170 F HA 0.179 4.706 4.527 0.000 0.000 0.340 170 F C 1.247 177.228 175.800 0.301 0.000 1.105 170 F CA -0.404 57.760 58.000 0.274 0.000 1.124 170 F CB 1.286 40.535 39.000 0.415 0.000 1.145 170 F HN -0.093 nan 8.300 nan 0.000 0.505 171 T N 2.869 117.625 114.554 0.338 0.000 2.832 171 T HA 0.088 4.438 4.350 0.000 0.000 0.296 171 T C -0.184 174.617 174.700 0.167 0.000 0.968 171 T CA -0.537 61.697 62.100 0.223 0.000 1.107 171 T CB 0.751 69.678 68.868 0.098 0.000 0.916 171 T HN 0.538 nan 8.240 nan 0.000 0.517 172 E N 2.992 123.209 120.200 0.028 0.000 2.331 172 E HA 0.463 4.813 4.350 0.000 0.000 0.272 172 E C -0.395 176.036 176.600 -0.282 0.000 1.036 172 E CA -0.630 55.501 56.400 -0.448 0.000 0.864 172 E CB 0.526 29.962 29.700 -0.440 0.000 1.035 172 E HN 0.647 nan 8.360 nan 0.000 0.408 173 I N 0.365 120.722 120.570 -0.354 0.000 2.892 173 I HA 0.445 4.615 4.170 0.000 0.000 0.306 173 I C -0.937 175.045 176.117 -0.225 0.000 1.078 173 I CA -1.125 60.046 61.300 -0.215 0.000 1.032 173 I CB 2.105 40.014 38.000 -0.150 0.000 1.229 173 I HN 0.292 nan 8.210 nan 0.000 0.435 174 Q N 4.823 124.522 119.800 -0.168 0.000 2.560 174 Q HA 0.520 4.861 4.340 0.000 0.000 0.238 174 Q C -2.439 173.453 176.000 -0.180 0.000 1.079 174 Q CA -1.811 53.898 55.803 -0.155 0.000 0.866 174 Q CB 0.702 29.370 28.738 -0.115 0.000 1.153 174 Q HN 0.540 nan 8.270 nan 0.000 0.530 175 P HA 0.358 nan 4.420 nan 0.000 0.276 175 P C -2.556 174.538 177.300 -0.342 0.000 1.261 175 P CA -1.305 61.592 63.100 -0.339 0.000 0.800 175 P CB 0.198 31.724 31.700 -0.289 0.000 1.066 176 P HA 0.087 nan 4.420 nan 0.000 0.274 176 P C 0.452 177.635 177.300 -0.194 0.000 1.231 176 P CA -0.024 62.873 63.100 -0.337 0.000 0.790 176 P CB 0.442 31.895 31.700 -0.412 0.000 0.951 177 T N -2.341 112.164 114.554 -0.081 0.000 3.010 177 T HA 0.289 4.639 4.350 0.000 0.000 0.257 177 T C 0.716 175.419 174.700 0.004 0.000 1.020 177 T CA -0.017 62.101 62.100 0.031 0.000 0.938 177 T CB -0.228 68.704 68.868 0.106 0.000 1.049 177 T HN 0.259 nan 8.240 nan 0.000 0.522 178 I N 3.554 124.077 120.570 -0.078 0.000 2.328 178 I HA 0.494 4.664 4.170 0.000 0.000 0.287 178 I C -0.145 175.901 176.117 -0.118 0.000 1.012 178 I CA -1.274 59.946 61.300 -0.134 0.000 1.195 178 I CB 1.582 39.419 38.000 -0.271 0.000 1.350 178 I HN 0.084 nan 8.210 nan 0.000 0.464 179 V N 2.151 122.068 119.914 0.006 0.000 3.096 179 V HA 0.850 4.971 4.120 0.000 0.000 0.319 179 V C 0.207 176.357 176.094 0.093 0.000 1.103 179 V CA -0.782 61.575 62.300 0.095 0.000 1.016 179 V CB 1.190 33.146 31.823 0.221 0.000 1.090 179 V HN 0.672 nan 8.190 nan 0.000 0.449 188 T N 0.127 114.607 114.554 -0.123 0.000 3.416 188 T HA 0.672 5.022 4.350 0.000 0.000 0.245 188 T C -0.330 174.239 174.700 -0.217 0.000 1.081 188 T CA -0.344 61.657 62.100 -0.166 0.000 1.190 188 T CB -0.832 67.958 68.868 -0.129 0.000 1.068 188 T HN 0.324 nan 8.240 nan 0.000 0.580 189 L N 1.962 123.056 121.223 -0.215 0.000 2.325 189 L HA 0.596 4.937 4.340 0.000 0.000 0.281 189 L C -0.621 176.221 176.870 -0.045 0.000 1.004 189 L CA -1.202 53.555 54.840 -0.138 0.000 0.823 189 L CB 1.248 43.167 42.059 -0.232 0.000 1.236 189 L HN 0.268 nan 8.230 nan 0.000 0.415 190 F N 2.302 122.346 119.950 0.156 0.000 2.506 190 F HA 0.291 4.818 4.527 0.000 0.000 0.371 190 F C 1.033 176.961 175.800 0.214 0.000 1.078 190 F CA -0.143 57.939 58.000 0.137 0.000 1.195 190 F CB 0.329 39.354 39.000 0.042 0.000 1.099 190 F HN 0.448 nan 8.300 nan 0.000 0.548 191 K N 5.405 126.030 120.400 0.375 0.000 2.205 191 K HA 0.773 5.093 4.320 0.000 0.000 0.279 191 K C -0.813 175.793 176.600 0.010 0.000 1.027 191 K CA -0.599 55.757 56.287 0.116 0.000 0.932 191 K CB 0.473 33.029 32.500 0.094 0.000 1.032 191 K HN 0.796 nan 8.250 nan 0.000 0.466 192 L N -1.730 119.424 121.223 -0.116 0.000 2.350 192 L HA 0.702 5.042 4.340 0.000 0.000 0.260 192 L C -0.300 176.508 176.870 -0.103 0.000 1.015 192 L CA -1.272 53.514 54.840 -0.090 0.000 0.821 192 L CB 2.473 44.481 42.059 -0.084 0.000 1.370 192 L HN 0.493 nan 8.230 nan 0.000 0.416 193 Q N 1.433 121.191 119.800 -0.070 0.000 2.406 193 Q HA 0.256 4.596 4.340 0.000 0.000 0.242 193 Q C -1.601 174.371 176.000 -0.047 0.000 1.036 193 Q CA -0.064 55.709 55.803 -0.051 0.000 0.904 193 Q CB 0.473 29.182 28.738 -0.048 0.000 1.244 193 Q HN 0.582 nan 8.270 nan 0.000 0.478 194 Y N 6.635 126.845 120.300 -0.150 0.000 2.650 194 Y HA 0.250 4.800 4.550 0.000 0.000 0.343 194 Y C -0.276 175.589 175.900 -0.058 0.000 1.078 194 Y CA -0.416 57.565 58.100 -0.198 0.000 1.356 194 Y CB -0.376 38.018 38.460 -0.110 0.000 1.204 194 Y HN 0.816 nan 8.280 nan 0.000 0.508 195 F N 0.361 120.143 119.950 -0.280 0.000 2.377 195 F HA -0.541 3.986 4.527 0.000 0.000 0.616 195 F C 1.431 177.163 175.800 -0.114 0.000 0.956 195 F CA 2.158 60.011 58.000 -0.245 0.000 1.368 195 F CB -1.251 37.527 39.000 -0.371 0.000 1.317 195 F HN 0.552 nan 8.300 nan 0.000 0.248 196 N N 1.178 119.973 118.700 0.158 0.000 2.187 196 N HA 0.208 4.948 4.740 0.000 0.000 0.212 196 N C -0.819 174.737 175.510 0.077 0.000 1.152 196 N CA 0.591 53.691 53.050 0.083 0.000 0.872 196 N CB 0.109 38.626 38.487 0.051 0.000 1.025 196 N HN 0.805 nan 8.380 nan 0.000 0.514 197 E N -0.340 119.926 120.200 0.110 0.000 2.331 197 E HA 0.451 4.801 4.350 0.000 0.000 0.275 197 E C -3.181 173.461 176.600 0.070 0.000 0.895 197 E CA -2.168 54.290 56.400 0.097 0.000 0.753 197 E CB 2.410 32.192 29.700 0.136 0.000 1.216 197 E HN -0.129 nan 8.360 nan 0.000 0.434 198 P HA 0.250 nan 4.420 nan 0.000 0.271 198 P C -1.006 176.183 177.300 -0.184 0.000 1.216 198 P CA 0.050 63.083 63.100 -0.112 0.000 0.771 198 P CB 1.293 32.918 31.700 -0.125 0.000 0.864 199 A N 2.856 125.478 122.820 -0.330 0.000 2.593 199 A HA 0.787 5.107 4.320 0.000 0.000 0.290 199 A C -1.822 175.428 177.584 -0.557 0.000 1.126 199 A CA -0.560 51.264 52.037 -0.354 0.000 0.695 199 A CB 1.147 20.029 19.000 -0.196 0.000 1.290 199 A HN 0.430 nan 8.150 nan 0.000 0.414 200 Y N -0.595 119.703 120.300 -0.003 0.000 2.536 200 Y HA 0.563 5.113 4.550 0.000 0.000 0.347 200 Y C -0.019 175.883 175.900 0.004 0.000 1.000 200 Y CA -0.739 57.374 58.100 0.022 0.000 1.051 200 Y CB 1.726 40.213 38.460 0.045 0.000 1.259 200 Y HN 0.562 nan 8.280 nan 0.000 0.468 201 L N 2.264 123.587 121.223 0.168 0.000 2.410 201 L HA 0.154 4.494 4.340 0.000 0.000 0.273 201 L C 0.836 177.822 176.870 0.193 0.000 1.144 201 L CA -0.065 54.790 54.840 0.026 0.000 0.863 201 L CB 0.741 42.658 42.059 -0.237 0.000 1.140 201 L HN 0.714 nan 8.230 nan 0.000 0.463 202 T N 2.172 116.856 114.554 0.217 0.000 2.939 202 T HA -0.047 4.303 4.350 0.000 0.000 0.319 202 T C 0.917 175.814 174.700 0.328 0.000 1.082 202 T CA 0.147 62.408 62.100 0.268 0.000 1.133 202 T CB 0.544 69.563 68.868 0.252 0.000 1.019 202 T HN 0.819 nan 8.240 nan 0.000 0.548 203 Q N 1.715 121.667 119.800 0.255 0.000 2.280 203 Q HA 0.358 4.698 4.340 0.000 0.000 0.228 203 Q C 0.332 176.489 176.000 0.262 0.000 0.857 203 Q CA -0.454 55.500 55.803 0.252 0.000 0.939 203 Q CB 0.626 29.483 28.738 0.197 0.000 1.114 203 Q HN 0.398 nan 8.270 nan 0.000 0.514 204 S N -0.648 115.178 115.700 0.209 0.000 2.560 204 S HA 0.319 4.789 4.470 0.000 0.000 0.283 204 S C -0.876 173.781 174.600 0.095 0.000 1.141 204 S CA -0.591 57.689 58.200 0.134 0.000 0.902 204 S CB 1.844 65.131 63.200 0.145 0.000 1.104 204 S HN 0.125 nan 8.310 nan 0.000 0.454 205 S N 3.052 118.757 115.700 0.008 0.000 2.614 205 S HA 0.095 4.565 4.470 0.000 0.000 0.230 205 S C 1.517 176.155 174.600 0.062 0.000 0.952 205 S CA -0.132 58.138 58.200 0.117 0.000 0.949 205 S CB 0.124 63.350 63.200 0.044 0.000 0.786 205 S HN 0.712 nan 8.310 nan 0.000 0.478 206 Q N 1.132 120.911 119.800 -0.035 0.000 2.030 206 Q HA -0.166 4.175 4.340 0.000 0.000 0.204 206 Q C 1.477 177.467 176.000 -0.017 0.000 0.986 206 Q CA 1.484 57.241 55.803 -0.078 0.000 0.843 206 Q CB -0.173 28.459 28.738 -0.177 0.000 0.904 206 Q HN 0.374 nan 8.270 nan 0.000 0.420 207 L N 0.029 121.205 121.223 -0.077 0.000 2.042 207 L HA -0.204 4.136 4.340 0.000 0.000 0.210 207 L C 2.246 179.273 176.870 0.261 0.000 1.076 207 L CA 1.716 56.533 54.840 -0.038 0.000 0.749 207 L CB -1.214 40.614 42.059 -0.384 0.000 0.893 207 L HN 0.314 nan 8.230 nan 0.000 0.432 208 Y N -0.901 119.572 120.300 0.288 0.000 2.181 208 Y HA -0.194 4.356 4.550 0.000 0.000 0.288 208 Y C 2.447 178.404 175.900 0.096 0.000 1.146 208 Y CA 0.935 59.124 58.100 0.150 0.000 1.164 208 Y CB -0.712 37.730 38.460 -0.030 0.000 0.982 208 Y HN 0.045 nan 8.280 nan 0.000 0.515 209 L N -0.152 121.184 121.223 0.188 0.000 2.042 209 L HA -0.256 4.085 4.340 0.000 0.000 0.210 209 L C 2.298 179.219 176.870 0.084 0.000 1.076 209 L CA 1.592 56.485 54.840 0.089 0.000 0.749 209 L CB -0.534 41.542 42.059 0.029 0.000 0.893 209 L HN 0.284 nan 8.230 nan 0.000 0.432 210 E N -0.338 119.934 120.200 0.120 0.000 2.160 210 E HA -0.222 4.128 4.350 0.000 0.000 0.195 210 E C 2.130 178.753 176.600 0.038 0.000 0.991 210 E CA 1.540 57.977 56.400 0.061 0.000 0.810 210 E CB -0.071 29.743 29.700 0.191 0.000 0.742 210 E HN 0.529 nan 8.360 nan 0.000 0.466 211 S N -0.484 115.336 115.700 0.201 0.000 2.603 211 S HA 0.025 4.496 4.470 0.000 0.000 0.220 211 S C 1.662 176.332 174.600 0.116 0.000 0.967 211 S CA 0.111 58.445 58.200 0.224 0.000 0.920 211 S CB 0.704 64.170 63.200 0.442 0.000 0.773 211 S HN 0.029 nan 8.310 nan 0.000 0.529 212 V N 1.613 121.566 119.914 0.064 0.000 3.570 212 V HA 0.260 4.380 4.120 0.000 0.000 0.257 212 V C 1.894 177.986 176.094 -0.004 0.000 1.272 212 V CA 0.409 62.727 62.300 0.031 0.000 1.079 212 V CB 0.175 32.016 31.823 0.030 0.000 0.829 212 V HN 0.691 nan 8.190 nan 0.000 0.454 213 I N -0.425 120.121 120.570 -0.040 0.000 2.394 213 I HA -0.053 4.118 4.170 0.000 0.000 0.251 213 I C 2.340 178.418 176.117 -0.065 0.000 1.136 213 I CA 1.705 62.963 61.300 -0.070 0.000 1.425 213 I CB -0.762 37.161 38.000 -0.129 0.000 1.079 213 I HN 0.127 nan 8.210 nan 0.000 0.425 214 A N 0.625 123.406 122.820 -0.065 0.000 2.032 214 A HA -0.211 4.109 4.320 0.000 0.000 0.221 214 A C 2.493 180.084 177.584 0.012 0.000 1.165 214 A CA 2.353 54.376 52.037 -0.024 0.000 0.645 214 A CB -0.669 18.330 19.000 -0.002 0.000 0.807 214 A HN 0.586 nan 8.150 nan 0.000 0.453 215 S N -1.463 114.242 115.700 0.008 0.000 2.517 215 S HA 0.192 4.663 4.470 0.000 0.000 0.228 215 S C 1.690 176.295 174.600 0.009 0.000 1.060 215 S CA 0.530 58.738 58.200 0.013 0.000 0.937 215 S CB -0.253 62.956 63.200 0.014 0.000 0.840 215 S HN 0.427 nan 8.310 nan 0.000 0.546 216 L N 0.975 122.200 121.223 0.003 0.000 2.354 216 L HA 0.345 4.685 4.340 0.000 0.000 0.212 216 L C 1.594 178.460 176.870 -0.007 0.000 1.091 216 L CA 0.397 55.239 54.840 0.004 0.000 0.828 216 L CB -1.065 40.998 42.059 0.007 0.000 0.973 216 L HN 0.604 nan 8.230 nan 0.000 0.461 217 G N 0.896 109.686 108.800 -0.017 0.000 2.584 217 G HA2 -0.263 3.697 3.960 0.000 0.000 0.229 217 G HA3 -0.263 3.697 3.960 0.000 0.000 0.229 217 G C -0.327 174.523 174.900 -0.083 0.000 1.320 217 G CA -0.601 44.474 45.100 -0.041 0.000 0.891 217 G HN 0.209 nan 8.290 nan 0.000 0.573 218 K N 0.752 121.039 120.400 -0.189 0.000 2.404 218 K HA 0.250 4.570 4.320 0.000 0.000 0.271 218 K C 0.178 176.693 176.600 -0.141 0.000 1.130 218 K CA 1.037 57.100 56.287 -0.373 0.000 1.181 218 K CB -0.113 31.755 32.500 -1.054 0.000 0.840 218 K HN 0.492 nan 8.250 nan 0.000 0.483 219 S N 2.148 117.912 115.700 0.107 0.000 2.638 219 S HA 0.760 5.230 4.470 0.000 0.000 0.302 219 S C -0.888 173.948 174.600 0.394 0.000 1.096 219 S CA -0.911 57.429 58.200 0.234 0.000 0.953 219 S CB 0.967 64.212 63.200 0.075 0.000 1.107 219 S HN 0.519 nan 8.310 nan 0.000 0.503 220 F N -0.048 119.939 119.950 0.061 0.000 2.645 220 F HA 0.829 5.356 4.527 0.000 0.000 0.310 220 F C -0.993 174.701 175.800 -0.177 0.000 1.102 220 F CA -1.154 56.746 58.000 -0.167 0.000 0.952 220 F CB 0.537 39.209 39.000 -0.548 0.000 1.326 220 F HN 0.844 nan 8.300 nan 0.000 0.456 221 C N 3.053 122.135 119.300 -0.363 0.000 3.173 221 C HA 0.857 5.317 4.460 0.000 0.000 0.310 221 C C -1.070 173.822 174.990 -0.163 0.000 1.306 221 C CA -0.979 57.768 59.018 -0.452 0.000 1.426 221 C CB 1.460 29.021 27.740 -0.298 0.000 1.800 221 C HN 1.310 nan 8.230 nan 0.000 0.470 222 M N 3.726 123.252 119.600 -0.124 0.000 2.167 222 M HA 0.591 5.071 4.480 0.000 0.000 0.218 222 M C -1.415 174.869 176.300 -0.026 0.000 0.968 222 M CA -0.259 55.039 55.300 -0.003 0.000 1.004 222 M CB 0.738 33.420 32.600 0.136 0.000 2.485 222 M HN 0.984 nan 8.290 nan 0.000 0.404 223 L N -1.148 120.044 121.223 -0.052 0.000 2.485 223 L HA 0.773 5.114 4.340 0.000 0.000 0.245 223 L C -0.705 176.102 176.870 -0.105 0.000 1.137 223 L CA -0.988 53.817 54.840 -0.059 0.000 0.954 223 L CB 1.544 43.567 42.059 -0.061 0.000 1.560 223 L HN 0.202 nan 8.230 nan 0.000 0.403 224 S N 0.460 116.072 115.700 -0.145 0.000 2.549 224 S HA 0.461 4.931 4.470 0.000 0.000 0.279 224 S C -0.183 174.178 174.600 -0.398 0.000 1.321 224 S CA -0.378 57.614 58.200 -0.347 0.000 1.054 224 S CB 0.707 63.641 63.200 -0.445 0.000 0.899 224 S HN 0.560 nan 8.310 nan 0.000 0.497 225 S N 1.501 116.808 115.700 -0.655 0.000 2.568 225 S HA 0.657 5.127 4.470 0.000 0.000 0.302 225 S C -1.329 172.930 174.600 -0.568 0.000 1.082 225 S CA -0.579 57.340 58.200 -0.467 0.000 1.009 225 S CB 0.677 63.669 63.200 -0.346 0.000 1.069 225 S HN 0.585 nan 8.310 nan 0.000 0.500 226 Y N 0.852 121.214 120.300 0.102 0.000 2.485 226 Y HA 0.668 5.218 4.550 0.000 0.000 0.345 226 Y C 0.369 176.426 175.900 0.262 0.000 0.998 226 Y CA -1.129 57.142 58.100 0.286 0.000 1.059 226 Y CB 1.290 40.002 38.460 0.419 0.000 1.234 226 Y HN 0.253 nan 8.280 nan 0.000 0.461 227 R N 1.574 122.314 120.500 0.401 0.000 2.518 227 R HA 0.452 4.792 4.340 0.000 0.000 0.296 227 R C -0.622 175.593 176.300 -0.141 0.000 1.080 227 R CA -0.802 55.355 56.100 0.095 0.000 0.922 227 R CB 1.614 31.978 30.300 0.107 0.000 1.184 227 R HN 0.857 nan 8.270 nan 0.000 0.445 228 A N 2.450 124.906 122.820 -0.605 0.000 2.411 228 A HA 0.040 4.360 4.320 0.000 0.000 0.251 228 A C 0.609 178.019 177.584 -0.289 0.000 1.317 228 A CA -0.307 51.236 52.037 -0.823 0.000 0.904 228 A CB -0.304 17.877 19.000 -1.366 0.000 0.993 228 A HN 0.650 nan 8.150 nan 0.000 0.504 229 E N -0.013 120.082 120.200 -0.175 0.000 2.480 229 E HA -0.039 4.311 4.350 0.000 0.000 0.258 229 E C -0.168 176.409 176.600 -0.040 0.000 0.984 229 E CA -0.128 56.206 56.400 -0.110 0.000 0.930 229 E CB 0.238 29.848 29.700 -0.149 0.000 0.936 229 E HN 0.420 nan 8.360 nan 0.000 0.466 230 Q N 2.915 122.704 119.800 -0.018 0.000 3.006 230 Q HA 0.181 4.521 4.340 0.000 0.000 0.260 230 Q C -1.418 174.601 176.000 0.031 0.000 1.356 230 Q CA -0.119 55.701 55.803 0.027 0.000 1.070 230 Q CB 0.316 29.071 28.738 0.029 0.000 1.507 230 Q HN 0.536 nan 8.270 nan 0.000 0.568 231 S N 1.371 117.096 115.700 0.042 0.000 2.535 231 S HA 0.397 4.867 4.470 0.000 0.000 0.272 231 S C -1.421 173.216 174.600 0.062 0.000 1.149 231 S CA -0.830 57.397 58.200 0.045 0.000 0.888 231 S CB 1.626 64.845 63.200 0.031 0.000 1.110 231 S HN 0.553 nan 8.310 nan 0.000 0.463 232 R N 1.768 122.296 120.500 0.046 0.000 2.255 232 R HA 0.652 4.992 4.340 0.000 0.000 0.326 232 R C -0.948 175.334 176.300 -0.030 0.000 0.986 232 R CA 0.001 56.102 56.100 0.002 0.000 0.847 232 R CB 0.590 30.885 30.300 -0.008 0.000 1.111 232 R HN 0.679 nan 8.270 nan 0.000 0.452 233 T N 2.316 116.841 114.554 -0.049 0.000 2.916 233 T HA 0.128 4.478 4.350 0.000 0.000 0.292 233 T C 0.878 175.489 174.700 -0.147 0.000 1.064 233 T CA -0.734 61.322 62.100 -0.073 0.000 1.011 233 T CB 1.795 70.648 68.868 -0.025 0.000 1.152 233 T HN 0.472 nan 8.240 nan 0.000 0.510 234 V N -1.906 117.896 119.914 -0.186 0.000 3.573 234 V HA 0.393 4.513 4.120 0.000 0.000 0.270 234 V C 1.605 177.588 176.094 -0.186 0.000 1.221 234 V CA 1.022 63.185 62.300 -0.228 0.000 1.163 234 V CB -1.267 30.294 31.823 -0.437 0.000 0.847 234 V HN 0.861 nan 8.190 nan 0.000 0.468 235 R N -1.436 118.934 120.500 -0.217 0.000 2.549 235 R HA 0.461 4.801 4.340 0.000 0.000 0.344 235 R C 0.181 176.292 176.300 -0.315 0.000 0.979 235 R CA 0.265 56.207 56.100 -0.264 0.000 1.140 235 R CB -0.848 29.251 30.300 -0.334 0.000 1.377 235 R HN 0.815 nan 8.270 nan 0.000 0.541 236 H N -0.818 118.191 119.070 -0.101 0.000 2.600 236 H HA 0.739 5.295 4.556 0.000 0.000 0.357 236 H C -1.016 174.303 175.328 -0.015 0.000 1.106 236 H CA -0.799 55.195 56.048 -0.090 0.000 1.193 236 H CB 2.258 31.977 29.762 -0.071 0.000 1.594 236 H HN 0.132 nan 8.280 nan 0.000 0.526 237 L N 1.167 122.500 121.223 0.183 0.000 2.354 237 L HA 0.471 4.812 4.340 0.000 0.000 0.264 237 L C 0.875 177.926 176.870 0.302 0.000 1.008 237 L CA -0.750 54.249 54.840 0.265 0.000 0.819 237 L CB 1.935 44.153 42.059 0.265 0.000 1.339 237 L HN 0.707 nan 8.230 nan 0.000 0.420 238 A N 0.728 123.764 122.820 0.359 0.000 2.067 238 A HA 0.011 4.332 4.320 0.000 0.000 0.217 238 A C 0.645 178.498 177.584 0.448 0.000 1.156 238 A CA 1.013 53.310 52.037 0.433 0.000 0.683 238 A CB -0.067 19.218 19.000 0.475 0.000 0.808 238 A HN 0.765 nan 8.150 nan 0.000 0.455 239 E N -1.101 119.278 120.200 0.299 0.000 2.275 239 E HA 0.542 4.892 4.350 0.000 0.000 0.270 239 E C -1.791 174.892 176.600 0.139 0.000 0.882 239 E CA -0.875 55.575 56.400 0.083 0.000 0.758 239 E CB 1.401 31.110 29.700 0.015 0.000 1.195 239 E HN 0.406 nan 8.360 nan 0.000 0.419 240 Y N 1.684 121.917 120.300 -0.112 0.000 2.581 240 Y HA 0.488 5.038 4.550 0.000 0.000 0.337 240 Y C -1.864 173.998 175.900 -0.063 0.000 1.108 240 Y CA -1.450 56.619 58.100 -0.052 0.000 1.033 240 Y CB 0.778 39.225 38.460 -0.022 0.000 1.318 240 Y HN 0.398 nan 8.280 nan 0.000 0.459 241 L N 4.359 125.603 121.223 0.035 0.000 2.407 241 L HA 0.308 4.648 4.340 0.000 0.000 0.282 241 L C -0.671 176.238 176.870 0.065 0.000 1.110 241 L CA 0.343 55.176 54.840 -0.013 0.000 0.863 241 L CB -0.627 41.462 42.059 0.050 0.000 1.207 241 L HN 0.864 nan 8.230 nan 0.000 0.454 242 H N 4.644 123.604 119.070 -0.184 0.000 2.556 242 H HA 0.409 4.965 4.556 0.000 0.000 0.310 242 H C -0.961 174.345 175.328 -0.036 0.000 1.057 242 H CA -1.106 54.895 56.048 -0.078 0.000 1.264 242 H CB 1.267 30.880 29.762 -0.249 0.000 1.404 242 H HN 0.606 nan 8.280 nan 0.000 0.462 243 L N 5.399 126.756 121.223 0.224 0.000 2.272 243 L HA 0.345 4.686 4.340 0.000 0.000 0.289 243 L C -0.919 175.951 176.870 -0.000 0.000 1.032 243 L CA -0.018 54.853 54.840 0.052 0.000 0.810 243 L CB 1.119 43.161 42.059 -0.029 0.000 1.205 243 L HN 0.708 nan 8.230 nan 0.000 0.422 244 E N 3.737 123.850 120.200 -0.144 0.000 2.343 244 E HA 0.877 5.227 4.350 0.000 0.000 0.270 244 E C -1.418 175.002 176.600 -0.300 0.000 0.895 244 E CA -1.058 55.183 56.400 -0.265 0.000 0.767 244 E CB 2.118 31.622 29.700 -0.327 0.000 1.248 244 E HN 0.782 nan 8.360 nan 0.000 0.440 245 A N 1.929 124.449 122.820 -0.500 0.000 2.572 245 A HA 0.691 5.011 4.320 0.000 0.000 0.295 245 A C -1.438 176.034 177.584 -0.186 0.000 1.072 245 A CA -0.575 51.278 52.037 -0.306 0.000 0.691 245 A CB 1.970 20.772 19.000 -0.330 0.000 1.291 245 A HN 0.545 nan 8.150 nan 0.000 0.404 246 E N 0.258 120.495 120.200 0.062 0.000 2.292 246 E HA 0.680 5.031 4.350 0.000 0.000 0.272 246 E C -2.041 174.626 176.600 0.111 0.000 0.881 246 E CA -0.325 56.126 56.400 0.085 0.000 0.754 246 E CB 1.567 31.300 29.700 0.054 0.000 1.201 246 E HN 0.485 nan 8.360 nan 0.000 0.425 247 L N 5.928 127.212 121.223 0.103 0.000 2.349 247 L HA 0.572 4.913 4.340 0.000 0.000 0.278 247 L C -2.286 174.587 176.870 0.006 0.000 0.996 247 L CA -1.757 53.100 54.840 0.029 0.000 0.825 247 L CB 1.698 43.779 42.059 0.038 0.000 1.243 247 L HN 0.441 nan 8.230 nan 0.000 0.412 248 P HA 0.291 nan 4.420 nan 0.000 0.282 248 P C -0.455 176.807 177.300 -0.065 0.000 1.249 248 P CA -0.340 62.651 63.100 -0.183 0.000 0.806 248 P CB 0.624 32.180 31.700 -0.241 0.000 0.984 249 F N -1.027 118.872 119.950 -0.084 0.000 2.985 249 F HA -0.224 4.303 4.527 0.000 0.000 0.303 249 F C 0.667 176.416 175.800 -0.084 0.000 0.976 249 F CA 0.700 58.632 58.000 -0.113 0.000 1.013 249 F CB -2.138 36.804 39.000 -0.097 0.000 1.060 249 F HN 0.252 nan 8.300 nan 0.000 0.780 250 I N -2.462 118.129 120.570 0.034 0.000 3.206 250 I HA 0.915 5.085 4.170 0.000 0.000 0.313 250 I C 0.352 176.481 176.117 0.020 0.000 1.103 250 I CA -0.674 60.647 61.300 0.036 0.000 0.985 250 I CB 2.213 40.235 38.000 0.037 0.000 1.240 250 I HN 0.005 nan 8.210 nan 0.000 0.464 251 S N 1.130 116.857 115.700 0.046 0.000 2.766 251 S HA 0.481 4.952 4.470 0.000 0.000 0.307 251 S C 0.496 175.174 174.600 0.130 0.000 1.121 251 S CA -0.490 57.760 58.200 0.084 0.000 0.980 251 S CB 1.271 64.522 63.200 0.084 0.000 1.159 251 S HN 0.721 nan 8.310 nan 0.000 0.546 252 F N 1.456 121.411 119.950 0.010 0.000 2.084 252 F HA 0.030 4.558 4.527 0.000 0.000 0.296 252 F C 2.516 178.291 175.800 -0.042 0.000 1.111 252 F CA 1.969 59.968 58.000 -0.002 0.000 1.224 252 F CB -0.615 38.406 39.000 0.036 0.000 0.991 252 F HN 0.655 nan 8.300 nan 0.000 0.471 253 E N 0.649 120.856 120.200 0.012 0.000 2.086 253 E HA -0.260 4.090 4.350 0.000 0.000 0.200 253 E C 1.956 178.474 176.600 -0.138 0.000 1.012 253 E CA 1.821 58.161 56.400 -0.100 0.000 0.812 253 E CB -0.691 29.010 29.700 0.002 0.000 0.743 253 E HN 0.472 nan 8.360 nan 0.000 0.453 254 D N 0.365 120.732 120.400 -0.054 0.000 2.104 254 D HA -0.168 4.472 4.640 0.000 0.000 0.194 254 D C 2.125 178.401 176.300 -0.041 0.000 0.994 254 D CA 0.594 54.580 54.000 -0.023 0.000 0.830 254 D CB -0.454 40.356 40.800 0.017 0.000 0.959 254 D HN 0.093 nan 8.370 nan 0.000 0.452 255 L N 0.782 121.949 121.223 -0.093 0.000 2.012 255 L HA -0.159 4.181 4.340 0.000 0.000 0.210 255 L C 2.289 179.006 176.870 -0.255 0.000 1.073 255 L CA 1.473 56.253 54.840 -0.099 0.000 0.748 255 L CB -0.665 41.315 42.059 -0.133 0.000 0.891 255 L HN 0.030 nan 8.230 nan 0.000 0.431 256 L N -0.609 120.286 121.223 -0.545 0.000 1.994 256 L HA -0.236 4.105 4.340 0.000 0.000 0.208 256 L C 2.383 179.032 176.870 -0.368 0.000 1.071 256 L CA 1.423 55.798 54.840 -0.775 0.000 0.745 256 L CB -0.935 40.521 42.059 -1.005 0.000 0.892 256 L HN 0.356 nan 8.230 nan 0.000 0.431 257 N N -0.738 117.830 118.700 -0.220 0.000 2.149 257 N HA -0.239 4.501 4.740 0.000 0.000 0.188 257 N C 1.795 177.270 175.510 -0.058 0.000 1.019 257 N CA 1.484 54.469 53.050 -0.108 0.000 0.857 257 N CB -0.459 37.995 38.487 -0.054 0.000 0.997 257 N HN 0.442 nan 8.380 nan 0.000 0.426 258 H N 1.123 120.134 119.070 -0.097 0.000 2.270 258 H HA 0.078 4.635 4.556 0.000 0.000 0.299 258 H C 2.149 177.391 175.328 -0.143 0.000 1.077 258 H CA 1.439 57.466 56.048 -0.035 0.000 1.294 258 H CB -0.534 29.269 29.762 0.067 0.000 1.371 258 H HN 0.059 nan 8.280 nan 0.000 0.491 259 L N 0.199 121.207 121.223 -0.358 0.000 2.081 259 L HA -0.210 4.130 4.340 0.000 0.000 0.212 259 L C 2.663 179.319 176.870 -0.356 0.000 1.080 259 L CA 1.924 56.505 54.840 -0.432 0.000 0.754 259 L CB -0.537 41.401 42.059 -0.201 0.000 0.893 259 L HN 0.516 nan 8.230 nan 0.000 0.433 260 E N 0.190 120.204 120.200 -0.311 0.000 2.051 260 E HA -0.286 4.064 4.350 0.000 0.000 0.192 260 E C 1.731 178.021 176.600 -0.516 0.000 0.991 260 E CA 1.739 57.730 56.400 -0.681 0.000 0.799 260 E CB 0.077 29.427 29.700 -0.582 0.000 0.748 260 E HN 0.419 nan 8.360 nan 0.000 0.449 261 D N -0.282 119.912 120.400 -0.343 0.000 2.144 261 D HA -0.158 4.483 4.640 0.000 0.000 0.200 261 D C 2.022 178.093 176.300 -0.382 0.000 0.978 261 D CA 0.558 54.417 54.000 -0.235 0.000 0.833 261 D CB -0.013 40.757 40.800 -0.050 0.000 0.961 261 D HN 0.121 nan 8.370 nan 0.000 0.470 262 L N -0.008 120.813 121.223 -0.669 0.000 1.970 262 L HA -0.142 4.198 4.340 0.000 0.000 0.212 262 L C 2.244 178.752 176.870 -0.603 0.000 1.071 262 L CA 1.631 55.859 54.840 -1.021 0.000 0.751 262 L CB -0.795 40.711 42.059 -0.922 0.000 0.889 262 L HN 0.026 nan 8.230 nan 0.000 0.432 263 V N -1.215 118.480 119.914 -0.365 0.000 2.358 263 V HA -0.310 3.810 4.120 0.000 0.000 0.246 263 V C 2.624 178.626 176.094 -0.153 0.000 1.047 263 V CA 1.793 63.986 62.300 -0.178 0.000 1.035 263 V CB -0.731 31.067 31.823 -0.041 0.000 0.658 263 V HN 0.657 nan 8.190 nan 0.000 0.452 264 C N -0.488 118.719 119.300 -0.156 0.000 2.446 264 C HA -0.119 4.341 4.460 0.000 0.000 0.277 264 C C 2.995 177.914 174.990 -0.119 0.000 1.275 264 C CA 1.622 60.589 59.018 -0.085 0.000 1.727 264 C CB -1.078 26.615 27.740 -0.079 0.000 2.010 264 C HN 0.609 nan 8.230 nan 0.000 0.486 265 T N 0.624 115.077 114.554 -0.168 0.000 2.770 265 T HA -0.104 4.246 4.350 0.000 0.000 0.263 265 T C 1.893 176.484 174.700 -0.182 0.000 1.039 265 T CA 1.414 63.443 62.100 -0.118 0.000 1.142 265 T CB -0.273 68.600 68.868 0.009 0.000 0.868 265 T HN 0.310 nan 8.240 nan 0.000 0.435 266 V N 2.077 121.801 119.914 -0.317 0.000 2.287 266 V HA -0.158 3.962 4.120 0.000 0.000 0.248 266 V C 2.509 178.405 176.094 -0.330 0.000 1.053 266 V CA 1.344 63.390 62.300 -0.423 0.000 1.027 266 V CB -0.559 30.750 31.823 -0.856 0.000 0.646 266 V HN 0.429 nan 8.190 nan 0.000 0.447 267 I N 0.168 120.600 120.570 -0.230 0.000 2.179 267 I HA -0.192 3.979 4.170 0.000 0.000 0.242 267 I C 2.298 178.346 176.117 -0.115 0.000 1.088 267 I CA 1.709 62.945 61.300 -0.106 0.000 1.357 267 I CB -1.304 36.711 38.000 0.026 0.000 1.051 267 I HN 0.348 nan 8.210 nan 0.000 0.409 268 D N 0.950 121.280 120.400 -0.116 0.000 2.144 268 D HA -0.155 4.485 4.640 0.000 0.000 0.199 268 D C 1.915 178.109 176.300 -0.177 0.000 0.984 268 D CA 0.937 54.870 54.000 -0.110 0.000 0.834 268 D CB -0.279 40.472 40.800 -0.080 0.000 0.955 268 D HN 0.281 nan 8.370 nan 0.000 0.465 269 N N -0.006 118.537 118.700 -0.262 0.000 2.142 269 N HA -0.087 4.653 4.740 0.000 0.000 0.186 269 N C 2.013 177.132 175.510 -0.652 0.000 1.023 269 N CA 0.414 53.206 53.050 -0.431 0.000 0.852 269 N CB -0.402 37.799 38.487 -0.477 0.000 0.998 269 N HN 0.079 nan 8.380 nan 0.000 0.424 270 V N 1.619 121.188 119.914 -0.575 0.000 2.295 270 V HA -0.174 3.946 4.120 0.000 0.000 0.246 270 V C 2.314 178.319 176.094 -0.149 0.000 1.049 270 V CA 1.220 63.313 62.300 -0.344 0.000 1.024 270 V CB -0.375 31.392 31.823 -0.093 0.000 0.648 270 V HN 0.270 nan 8.190 nan 0.000 0.447 271 M N -0.255 119.270 119.600 -0.126 0.000 2.374 271 M HA -0.065 4.415 4.480 0.000 0.000 0.264 271 M C 2.305 178.545 176.300 -0.099 0.000 1.067 271 M CA 1.762 57.018 55.300 -0.074 0.000 1.103 271 M CB -1.398 31.166 32.600 -0.060 0.000 1.402 271 M HN 0.426 nan 8.290 nan 0.000 0.444 272 A N -0.365 122.364 122.820 -0.152 0.000 1.969 272 A HA -0.020 4.300 4.320 0.000 0.000 0.218 272 A C 2.241 179.731 177.584 -0.157 0.000 1.169 272 A CA 1.460 53.415 52.037 -0.137 0.000 0.635 272 A CB -0.415 18.499 19.000 -0.143 0.000 0.810 272 A HN 0.334 nan 8.150 nan 0.000 0.445 273 V N -1.652 118.111 119.914 -0.252 0.000 3.431 273 V HA 0.093 4.213 4.120 0.000 0.000 0.253 273 V C 1.036 176.815 176.094 -0.525 0.000 1.184 273 V CA 0.800 62.853 62.300 -0.411 0.000 1.104 273 V CB -0.543 30.940 31.823 -0.568 0.000 0.799 273 V HN 0.676 nan 8.190 nan 0.000 0.462 274 H N -0.656 118.408 119.070 -0.009 0.000 3.007 274 H HA 0.338 4.894 4.556 0.000 0.000 0.251 274 H C 1.826 177.139 175.328 -0.025 0.000 1.188 274 H CA 0.505 56.550 56.048 -0.004 0.000 1.017 274 H CB 0.514 30.286 29.762 0.017 0.000 1.805 274 H HN 0.317 nan 8.280 nan 0.000 0.659 275 G N 0.971 109.791 108.800 0.035 0.000 2.421 275 G HA2 -0.229 3.731 3.960 0.000 0.000 0.216 275 G HA3 -0.229 3.731 3.960 0.000 0.000 0.216 275 G C 1.288 176.184 174.900 -0.006 0.000 1.171 275 G CA 0.697 45.797 45.100 -0.000 0.000 0.775 275 G HN 0.212 nan 8.290 nan 0.000 0.543 276 D N 0.341 120.739 120.400 -0.002 0.000 2.123 276 D HA -0.087 4.553 4.640 0.000 0.000 0.196 276 D C 2.242 178.537 176.300 -0.008 0.000 0.992 276 D CA 1.107 55.100 54.000 -0.011 0.000 0.833 276 D CB -0.154 40.641 40.800 -0.007 0.000 0.954 276 D HN 0.366 nan 8.370 nan 0.000 0.455 277 K N 0.332 120.742 120.400 0.017 0.000 2.026 277 K HA -0.055 4.266 4.320 0.000 0.000 0.208 277 K C 2.233 178.827 176.600 -0.010 0.000 1.048 277 K CA 0.775 57.068 56.287 0.009 0.000 0.929 277 K CB -0.131 32.390 32.500 0.034 0.000 0.713 277 K HN 0.053 nan 8.250 nan 0.000 0.439 278 I N 0.318 120.885 120.570 -0.005 0.000 2.202 278 I HA -0.249 3.921 4.170 0.000 0.000 0.242 278 I C 2.468 178.548 176.117 -0.061 0.000 1.091 278 I CA 1.151 62.431 61.300 -0.034 0.000 1.368 278 I CB -0.175 37.807 38.000 -0.030 0.000 1.058 278 I HN 0.150 nan 8.210 nan 0.000 0.410 279 R N 0.640 121.103 120.500 -0.061 0.000 2.120 279 R HA -0.192 4.148 4.340 0.000 0.000 0.234 279 R C 2.292 178.544 176.300 -0.079 0.000 1.123 279 R CA 1.241 57.293 56.100 -0.080 0.000 0.975 279 R CB -0.142 30.115 30.300 -0.071 0.000 0.866 279 R HN 0.249 nan 8.270 nan 0.000 0.446 280 K N 0.606 120.971 120.400 -0.059 0.000 2.148 280 K HA -0.109 4.211 4.320 0.000 0.000 0.204 280 K C 1.846 178.413 176.600 -0.055 0.000 1.050 280 K CA 1.431 57.684 56.287 -0.058 0.000 0.942 280 K CB 0.157 32.630 32.500 -0.045 0.000 0.724 280 K HN 0.209 nan 8.250 nan 0.000 0.446 281 M N -1.340 118.236 119.600 -0.040 0.000 2.441 281 M HA 0.178 4.658 4.480 0.000 0.000 0.244 281 M C 0.124 176.404 176.300 -0.033 0.000 1.122 281 M CA 0.359 55.650 55.300 -0.015 0.000 1.041 281 M CB 0.367 32.994 32.600 0.044 0.000 1.438 281 M HN -0.157 nan 8.290 nan 0.000 0.484 282 N N 1.503 120.160 118.700 -0.071 0.000 2.707 282 N HA 0.340 5.080 4.740 0.000 0.000 0.249 282 N C -2.523 172.911 175.510 -0.126 0.000 1.299 282 N CA -1.643 51.350 53.050 -0.095 0.000 0.769 282 N CB 1.270 39.670 38.487 -0.146 0.000 1.236 282 N HN -0.162 nan 8.380 nan 0.000 0.524 283 P HA -0.052 nan 4.420 nan 0.000 0.217 283 P C 0.038 177.151 177.300 -0.313 0.000 1.150 283 P CA 1.374 64.314 63.100 -0.267 0.000 0.832 283 P CB 0.122 31.586 31.700 -0.393 0.000 0.787 284 H N -1.431 117.584 119.070 -0.090 0.000 2.645 284 H HA 0.172 4.728 4.556 0.000 0.000 0.300 284 H C 0.302 175.562 175.328 -0.113 0.000 1.065 284 H CA -0.596 55.402 56.048 -0.084 0.000 1.173 284 H CB -0.861 28.860 29.762 -0.068 0.000 1.383 284 H HN 0.023 nan 8.280 nan 0.000 0.566 285 L N 1.626 122.795 121.223 -0.090 0.000 2.369 285 L HA 0.286 4.626 4.340 0.000 0.000 0.279 285 L C 0.203 177.020 176.870 -0.088 0.000 1.108 285 L CA -0.279 54.455 54.840 -0.177 0.000 0.852 285 L CB -0.487 41.420 42.059 -0.254 0.000 1.169 285 L HN 0.129 nan 8.230 nan 0.000 0.452 286 K N 6.630 127.017 120.400 -0.021 0.000 2.268 286 K HA 0.496 4.816 4.320 0.000 0.000 0.276 286 K C -0.425 176.254 176.600 0.132 0.000 1.080 286 K CA -0.396 55.919 56.287 0.047 0.000 0.910 286 K CB -0.099 32.440 32.500 0.064 0.000 1.163 286 K HN 0.740 nan 8.250 nan 0.000 0.465 287 L N 3.335 124.609 121.223 0.086 0.000 2.467 287 L HA 0.280 4.620 4.340 0.000 0.000 0.270 287 L C -1.534 175.408 176.870 0.120 0.000 1.205 287 L CA -1.736 53.191 54.840 0.144 0.000 0.828 287 L CB 0.836 42.934 42.059 0.065 0.000 1.101 287 L HN 0.604 nan 8.230 nan 0.000 0.479 288 P HA 0.123 nan 4.420 nan 0.000 0.276 288 P C -0.672 176.670 177.300 0.070 0.000 1.230 288 P CA -0.241 62.853 63.100 -0.010 0.000 0.776 288 P CB 1.164 32.863 31.700 -0.002 0.000 0.888 289 T N 2.529 117.111 114.554 0.048 0.000 2.863 289 T HA 0.385 4.736 4.350 0.000 0.000 0.285 289 T C -0.247 174.573 174.700 0.200 0.000 1.009 289 T CA -0.734 61.420 62.100 0.089 0.000 0.989 289 T CB 0.816 69.698 68.868 0.023 0.000 1.004 289 T HN 0.244 nan 8.240 nan 0.000 0.455 290 R N 3.478 124.055 120.500 0.128 0.000 2.297 290 R HA 0.458 4.798 4.340 0.000 0.000 0.308 290 R C -1.907 174.434 176.300 0.068 0.000 1.029 290 R CA -1.473 54.684 56.100 0.095 0.000 0.929 290 R CB 0.790 31.098 30.300 0.012 0.000 1.046 290 R HN 0.511 nan 8.270 nan 0.000 0.461 291 P HA 0.210 nan 4.420 nan 0.000 0.276 291 P C -0.783 176.659 177.300 0.237 0.000 1.252 291 P CA -0.386 62.777 63.100 0.105 0.000 0.802 291 P CB 0.540 32.282 31.700 0.071 0.000 1.035 292 F N 0.363 120.267 119.950 -0.076 0.000 2.399 292 F HA 0.259 4.787 4.527 0.000 0.000 0.342 292 F C 1.513 177.257 175.800 -0.093 0.000 1.106 292 F CA -1.024 56.867 58.000 -0.181 0.000 1.196 292 F CB 0.305 39.023 39.000 -0.470 0.000 1.163 292 F HN 0.270 nan 8.300 nan 0.000 0.547 293 K N 3.628 124.028 120.400 0.001 0.000 2.414 293 K HA 0.175 4.495 4.320 0.000 0.000 0.272 293 K C -0.408 176.224 176.600 0.053 0.000 0.993 293 K CA -0.076 56.207 56.287 -0.008 0.000 0.964 293 K CB 0.537 32.981 32.500 -0.093 0.000 0.925 293 K HN 0.699 nan 8.250 nan 0.000 0.487 294 R N 3.240 123.782 120.500 0.070 0.000 2.740 294 R HA 0.510 4.850 4.340 0.000 0.000 0.282 294 R C -0.728 175.580 176.300 0.014 0.000 0.969 294 R CA -0.802 55.357 56.100 0.098 0.000 0.918 294 R CB 1.847 32.212 30.300 0.108 0.000 1.175 294 R HN 0.538 nan 8.270 nan 0.000 0.464 295 M N 1.501 121.093 119.600 -0.014 0.000 2.284 295 M HA 0.189 4.669 4.480 0.000 0.000 0.281 295 M C -0.773 175.464 176.300 -0.105 0.000 1.083 295 M CA -0.499 54.765 55.300 -0.061 0.000 0.965 295 M CB 2.630 35.178 32.600 -0.087 0.000 1.717 295 M HN 0.818 nan 8.290 nan 0.000 0.479 296 T N 0.436 114.933 114.554 -0.095 0.000 2.868 296 T HA 0.167 4.517 4.350 0.000 0.000 0.292 296 T C 0.809 175.435 174.700 -0.123 0.000 1.028 296 T CA -0.288 61.745 62.100 -0.112 0.000 1.059 296 T CB 0.728 69.580 68.868 -0.027 0.000 0.991 296 T HN 0.683 nan 8.240 nan 0.000 0.531 297 Y N 2.115 122.243 120.300 -0.286 0.000 2.151 297 Y HA -0.131 4.419 4.550 0.000 0.000 0.284 297 Y C 2.586 178.490 175.900 0.006 0.000 1.166 297 Y CA 2.095 60.087 58.100 -0.180 0.000 1.163 297 Y CB -1.070 37.318 38.460 -0.121 0.000 0.974 297 Y HN 0.808 nan 8.280 nan 0.000 0.511 298 A N 0.115 122.930 122.820 -0.008 0.000 1.978 298 A HA -0.200 4.121 4.320 0.000 0.000 0.220 298 A C 1.959 179.494 177.584 -0.083 0.000 1.170 298 A CA 1.962 54.000 52.037 0.002 0.000 0.636 298 A CB -0.795 18.270 19.000 0.107 0.000 0.810 298 A HN 0.595 nan 8.150 nan 0.000 0.448 299 D N 0.043 120.401 120.400 -0.071 0.000 2.117 299 D HA -0.037 4.603 4.640 0.000 0.000 0.198 299 D C 2.304 178.571 176.300 -0.056 0.000 0.982 299 D CA 1.462 55.436 54.000 -0.044 0.000 0.828 299 D CB -0.429 40.349 40.800 -0.036 0.000 0.967 299 D HN 0.415 nan 8.370 nan 0.000 0.464 300 A N 1.297 124.035 122.820 -0.137 0.000 1.877 300 A HA -0.155 4.165 4.320 0.000 0.000 0.216 300 A C 2.384 179.841 177.584 -0.211 0.000 1.186 300 A CA 0.922 52.861 52.037 -0.164 0.000 0.620 300 A CB -0.723 18.165 19.000 -0.187 0.000 0.822 300 A HN 0.167 nan 8.150 nan 0.000 0.443 301 I N -0.473 119.886 120.570 -0.351 0.000 2.208 301 I HA -0.284 3.886 4.170 0.000 0.000 0.245 301 I C 2.593 178.652 176.117 -0.097 0.000 1.097 301 I CA 2.127 63.241 61.300 -0.310 0.000 1.363 301 I CB -0.531 37.290 38.000 -0.298 0.000 1.051 301 I HN 0.474 nan 8.210 nan 0.000 0.413 302 K N 0.645 121.017 120.400 -0.047 0.000 2.002 302 K HA -0.265 4.055 4.320 0.000 0.000 0.209 302 K C 2.407 179.040 176.600 0.056 0.000 1.048 302 K CA 1.593 57.887 56.287 0.013 0.000 0.930 302 K CB -0.478 32.030 32.500 0.013 0.000 0.714 302 K HN 0.135 nan 8.250 nan 0.000 0.438 303 Y N 1.074 121.352 120.300 -0.037 0.000 2.081 303 Y HA -0.396 4.154 4.550 0.000 0.000 0.280 303 Y C 2.306 178.232 175.900 0.045 0.000 1.163 303 Y CA 2.033 60.125 58.100 -0.013 0.000 1.135 303 Y CB -0.463 37.907 38.460 -0.150 0.000 0.970 303 Y HN 0.230 nan 8.280 nan 0.000 0.498 304 C N 0.478 119.869 119.300 0.153 0.000 2.432 304 C HA -0.188 4.272 4.460 0.000 0.000 0.277 304 C C 2.467 177.544 174.990 0.145 0.000 1.249 304 C CA 1.287 60.385 59.018 0.133 0.000 1.725 304 C CB -1.353 26.362 27.740 -0.041 0.000 2.028 304 C HN 0.629 nan 8.230 nan 0.000 0.477 305 N N 1.303 120.073 118.700 0.116 0.000 2.149 305 N HA -0.116 4.624 4.740 0.000 0.000 0.188 305 N C 1.167 176.703 175.510 0.042 0.000 1.019 305 N CA 1.430 54.542 53.050 0.104 0.000 0.857 305 N CB -0.553 37.986 38.487 0.087 0.000 0.997 305 N HN 0.542 nan 8.380 nan 0.000 0.426 306 D N -0.480 119.928 120.400 0.014 0.000 2.194 306 D HA -0.046 4.594 4.640 0.000 0.000 0.204 306 D C 0.880 177.050 176.300 -0.217 0.000 0.964 306 D CA 0.969 54.917 54.000 -0.087 0.000 0.846 306 D CB -0.098 40.640 40.800 -0.103 0.000 0.962 306 D HN 0.427 nan 8.370 nan 0.000 0.490 307 H N -1.243 117.691 119.070 -0.227 0.000 2.549 307 H HA 0.375 4.931 4.556 0.000 0.000 0.279 307 H C 1.206 176.499 175.328 -0.058 0.000 1.018 307 H CA 0.362 56.295 56.048 -0.191 0.000 1.175 307 H CB 0.629 30.202 29.762 -0.315 0.000 1.485 307 H HN 0.065 nan 8.280 nan 0.000 0.543 308 G N 1.226 110.067 108.800 0.069 0.000 2.221 308 G HA2 -0.300 3.660 3.960 0.000 0.000 0.265 308 G HA3 -0.300 3.660 3.960 0.000 0.000 0.265 308 G C 0.100 175.066 174.900 0.109 0.000 1.041 308 G CA 0.081 45.223 45.100 0.070 0.000 0.807 308 G HN 0.425 nan 8.290 nan 0.000 0.502 309 I N 1.335 122.004 120.570 0.164 0.000 2.293 309 I HA 0.211 4.381 4.170 0.000 0.000 0.299 309 I C 1.319 177.601 176.117 0.276 0.000 1.153 309 I CA -0.397 61.022 61.300 0.199 0.000 1.302 309 I CB 0.083 38.213 38.000 0.217 0.000 1.460 309 I HN 0.095 nan 8.210 nan 0.000 0.552 310 L N 5.121 126.434 121.223 0.151 0.000 2.472 310 L HA 0.100 4.440 4.340 0.000 0.000 0.260 310 L C 1.515 178.325 176.870 -0.099 0.000 1.209 310 L CA 0.142 55.005 54.840 0.038 0.000 0.817 310 L CB 0.198 42.247 42.059 -0.017 0.000 1.106 310 L HN 0.528 nan 8.230 nan 0.000 0.479 311 N N -0.433 117.956 118.700 -0.517 0.000 2.142 311 N HA -0.144 4.596 4.740 0.000 0.000 0.186 311 N C 1.182 176.521 175.510 -0.285 0.000 1.023 311 N CA 1.994 54.557 53.050 -0.813 0.000 0.852 311 N CB 0.116 38.055 38.487 -0.914 0.000 0.998 311 N HN 0.647 nan 8.380 nan 0.000 0.424 312 K N -2.351 117.938 120.400 -0.185 0.000 3.183 312 K HA 0.189 4.509 4.320 0.000 0.000 0.233 312 K C 0.776 177.338 176.600 -0.064 0.000 2.202 312 K CA 0.736 56.970 56.287 -0.088 0.000 1.490 312 K CB -0.739 31.716 32.500 -0.075 0.000 2.493 312 K HN 0.178 nan 8.250 nan 0.000 0.551 313 D N 1.235 121.591 120.400 -0.072 0.000 2.503 313 D HA 0.344 4.984 4.640 0.000 0.000 0.218 313 D C 0.373 176.638 176.300 -0.057 0.000 1.183 313 D CA 0.299 54.269 54.000 -0.051 0.000 0.827 313 D CB 0.282 41.059 40.800 -0.038 0.000 1.034 313 D HN 0.426 nan 8.370 nan 0.000 0.510 314 K N 0.629 120.974 120.400 -0.092 0.000 2.482 314 K HA 0.542 4.863 4.320 0.000 0.000 0.257 314 K C -3.014 173.511 176.600 -0.124 0.000 0.969 314 K CA -1.714 54.520 56.287 -0.089 0.000 0.842 314 K CB 3.052 35.499 32.500 -0.088 0.000 1.359 314 K HN -0.029 nan 8.250 nan 0.000 0.441 315 P HA 0.112 nan 4.420 nan 0.000 0.274 315 P C -0.589 176.688 177.300 -0.040 0.000 1.237 315 P CA -0.266 62.826 63.100 -0.014 0.000 0.793 315 P CB 0.422 32.145 31.700 0.038 0.000 0.977 316 F N 0.395 120.365 119.950 0.033 0.000 2.435 316 F HA 0.273 4.800 4.527 0.000 0.000 0.316 316 F C 1.388 177.219 175.800 0.052 0.000 1.220 316 F CA 0.954 58.979 58.000 0.042 0.000 1.241 316 F CB 0.323 39.346 39.000 0.038 0.000 1.234 316 F HN 0.326 nan 8.300 nan 0.000 0.569 317 E N -0.056 120.337 120.200 0.322 0.000 2.331 317 E HA 0.217 4.567 4.350 0.000 0.000 0.275 317 E C -1.877 174.890 176.600 0.278 0.000 0.895 317 E CA -0.812 55.728 56.400 0.233 0.000 0.753 317 E CB 0.798 30.589 29.700 0.153 0.000 1.216 317 E HN 0.370 nan 8.360 nan 0.000 0.434 318 Y N 3.647 124.039 120.300 0.153 0.000 2.569 318 Y HA 0.375 4.925 4.550 0.000 0.000 0.332 318 Y C 1.212 177.255 175.900 0.238 0.000 1.120 318 Y CA 2.180 60.398 58.100 0.196 0.000 1.416 318 Y CB 0.429 38.971 38.460 0.137 0.000 1.210 318 Y HN 0.729 nan 8.280 nan 0.000 0.528 319 G N 3.812 112.534 108.800 -0.130 0.000 2.428 319 G HA2 -0.189 3.771 3.960 0.000 0.000 0.199 319 G HA3 -0.189 3.771 3.960 0.000 0.000 0.199 319 G C -0.029 174.878 174.900 0.012 0.000 1.005 319 G CA -0.184 44.855 45.100 -0.102 0.000 0.671 319 G HN 0.543 nan 8.290 nan 0.000 0.485 320 E N 1.050 121.349 120.200 0.166 0.000 2.343 320 E HA 0.450 4.800 4.350 0.000 0.000 0.269 320 E C -0.672 176.089 176.600 0.268 0.000 1.047 320 E CA -0.410 56.107 56.400 0.194 0.000 0.874 320 E CB 1.294 31.138 29.700 0.239 0.000 1.033 320 E HN 0.320 nan 8.360 nan 0.000 0.409 321 D N 1.329 121.836 120.400 0.178 0.000 2.304 321 D HA 0.170 4.810 4.640 0.000 0.000 0.247 321 D C -0.811 175.659 176.300 0.283 0.000 1.089 321 D CA -0.316 53.773 54.000 0.149 0.000 0.910 321 D CB 0.686 41.502 40.800 0.028 0.000 1.199 321 D HN 0.243 nan 8.370 nan 0.000 0.426 322 I N 3.082 123.779 120.570 0.211 0.000 2.307 322 I HA 0.169 4.339 4.170 0.000 0.000 0.289 322 I C 0.769 176.958 176.117 0.120 0.000 1.021 322 I CA -0.577 60.843 61.300 0.200 0.000 1.224 322 I CB 1.048 39.072 38.000 0.039 0.000 1.376 322 I HN 0.378 nan 8.210 nan 0.000 0.470 323 S N 4.067 119.854 115.700 0.146 0.000 2.625 323 S HA 0.154 4.624 4.470 0.000 0.000 0.262 323 S C 1.180 175.812 174.600 0.053 0.000 1.223 323 S CA -0.172 58.074 58.200 0.076 0.000 0.993 323 S CB 1.127 64.369 63.200 0.070 0.000 1.051 323 S HN 0.726 nan 8.310 nan 0.000 0.562 324 E N 0.628 120.842 120.200 0.023 0.000 2.023 324 E HA -0.218 4.132 4.350 0.000 0.000 0.196 324 E C 2.122 178.723 176.600 0.002 0.000 1.003 324 E CA 1.528 57.922 56.400 -0.010 0.000 0.809 324 E CB -0.299 29.372 29.700 -0.048 0.000 0.755 324 E HN 0.692 nan 8.360 nan 0.000 0.449 325 K N -0.150 120.259 120.400 0.016 0.000 2.044 325 K HA -0.134 4.186 4.320 0.000 0.000 0.210 325 K C -0.864 175.765 176.600 0.048 0.000 1.049 325 K CA 1.789 58.089 56.287 0.021 0.000 0.927 325 K CB -0.627 31.888 32.500 0.024 0.000 0.713 325 K HN 0.232 nan 8.250 nan 0.000 0.443 326 P HA -0.131 nan 4.420 nan 0.000 0.215 326 P C 0.752 178.077 177.300 0.042 0.000 1.157 326 P CA 1.360 64.535 63.100 0.124 0.000 0.859 326 P CB -0.057 31.808 31.700 0.274 0.000 0.786 327 E N -0.245 119.969 120.200 0.023 0.000 2.097 327 E HA -0.225 4.125 4.350 0.000 0.000 0.196 327 E C 2.414 178.990 176.600 -0.039 0.000 1.000 327 E CA 1.021 57.411 56.400 -0.016 0.000 0.804 327 E CB -0.246 29.451 29.700 -0.005 0.000 0.740 327 E HN 0.138 nan 8.360 nan 0.000 0.454 328 R N 0.750 121.234 120.500 -0.027 0.000 2.075 328 R HA -0.148 4.192 4.340 0.000 0.000 0.232 328 R C 2.299 178.581 176.300 -0.031 0.000 1.126 328 R CA 1.336 57.414 56.100 -0.037 0.000 0.963 328 R CB 0.031 30.309 30.300 -0.035 0.000 0.858 328 R HN 0.188 nan 8.270 nan 0.000 0.435 329 Q N 0.117 119.912 119.800 -0.007 0.000 2.030 329 Q HA -0.246 4.094 4.340 0.000 0.000 0.204 329 Q C 2.211 178.203 176.000 -0.012 0.000 0.986 329 Q CA 2.200 58.008 55.803 0.008 0.000 0.843 329 Q CB -0.124 28.643 28.738 0.048 0.000 0.904 329 Q HN 0.383 nan 8.270 nan 0.000 0.420 330 M N -0.003 119.576 119.600 -0.036 0.000 2.065 330 M HA -0.204 4.276 4.480 0.000 0.000 0.259 330 M C 1.916 178.082 176.300 -0.223 0.000 1.069 330 M CA 1.885 57.103 55.300 -0.138 0.000 1.110 330 M CB -0.180 32.314 32.600 -0.177 0.000 1.328 330 M HN 0.159 nan 8.290 nan 0.000 0.405 331 T N 0.472 114.924 114.554 -0.171 0.000 2.759 331 T HA -0.167 4.183 4.350 0.000 0.000 0.269 331 T C 1.251 175.873 174.700 -0.130 0.000 1.042 331 T CA 1.712 63.709 62.100 -0.172 0.000 1.140 331 T CB -0.560 68.225 68.868 -0.139 0.000 0.864 331 T HN 0.443 nan 8.240 nan 0.000 0.455 332 D N 0.880 121.231 120.400 -0.083 0.000 2.117 332 D HA -0.042 4.598 4.640 0.000 0.000 0.198 332 D C 2.277 178.551 176.300 -0.044 0.000 0.982 332 D CA 0.900 54.871 54.000 -0.048 0.000 0.828 332 D CB -0.174 40.610 40.800 -0.027 0.000 0.967 332 D HN 0.515 nan 8.370 nan 0.000 0.464 333 E N -0.107 120.067 120.200 -0.042 0.000 2.072 333 E HA -0.067 4.283 4.350 0.000 0.000 0.191 333 E C 2.231 178.815 176.600 -0.027 0.000 0.985 333 E CA 0.471 56.871 56.400 0.001 0.000 0.801 333 E CB 0.080 29.826 29.700 0.075 0.000 0.750 333 E HN 0.316 nan 8.360 nan 0.000 0.452 334 I N -0.077 120.414 120.570 -0.131 0.000 2.500 334 I HA -0.045 4.125 4.170 0.000 0.000 0.252 334 I C 1.411 177.466 176.117 -0.103 0.000 1.142 334 I CA 0.656 61.866 61.300 -0.150 0.000 1.451 334 I CB -0.192 37.628 38.000 -0.301 0.000 1.093 334 I HN 0.227 nan 8.210 nan 0.000 0.430 335 G N 1.978 110.718 108.800 -0.100 0.000 2.246 335 G HA2 -0.267 3.693 3.960 0.000 0.000 0.273 335 G HA3 -0.267 3.693 3.960 0.000 0.000 0.273 335 G C 0.067 174.920 174.900 -0.078 0.000 1.055 335 G CA 0.198 45.260 45.100 -0.064 0.000 0.851 335 G HN 0.598 nan 8.290 nan 0.000 0.500 336 C N -3.880 115.338 119.300 -0.138 0.000 3.321 336 C HA 0.872 5.332 4.460 0.000 0.000 0.329 336 C C -2.654 172.147 174.990 -0.315 0.000 1.394 336 C CA -2.064 56.837 59.018 -0.194 0.000 1.291 336 C CB 1.381 29.009 27.740 -0.186 0.000 1.606 336 C HN 0.196 nan 8.230 nan 0.000 0.463 337 P HA 0.478 nan 4.420 nan 0.000 0.268 337 P C -0.884 176.056 177.300 -0.600 0.000 1.205 337 P CA 0.355 63.025 63.100 -0.718 0.000 0.771 337 P CB 0.192 31.083 31.700 -1.348 0.000 0.858 338 I N 2.390 122.680 120.570 -0.466 0.000 2.512 338 I HA 0.281 4.452 4.170 0.000 0.000 0.287 338 I C -0.492 175.518 176.117 -0.178 0.000 1.069 338 I CA -0.837 60.290 61.300 -0.289 0.000 1.056 338 I CB 1.330 39.209 38.000 -0.203 0.000 1.229 338 I HN 0.091 nan 8.210 nan 0.000 0.429 339 F N 5.962 125.898 119.950 -0.024 0.000 2.471 339 F HA 0.291 4.818 4.527 0.000 0.000 0.365 339 F C 0.476 176.251 175.800 -0.042 0.000 1.095 339 F CA -0.182 57.816 58.000 -0.003 0.000 1.174 339 F CB 0.725 39.724 39.000 -0.002 0.000 1.105 339 F HN 0.400 nan 8.300 nan 0.000 0.535 340 M N 7.027 126.741 119.600 0.191 0.000 2.061 340 M HA 0.488 4.968 4.480 0.000 0.000 0.346 340 M C -0.624 175.606 176.300 -0.116 0.000 1.112 340 M CA -0.251 55.063 55.300 0.023 0.000 1.021 340 M CB 0.357 33.035 32.600 0.131 0.000 1.530 340 M HN 0.563 nan 8.290 nan 0.000 0.437 341 I N 0.258 120.663 120.570 -0.275 0.000 3.067 341 I HA 0.531 4.701 4.170 0.000 0.000 0.312 341 I C -0.686 175.178 176.117 -0.421 0.000 1.073 341 I CA -0.879 60.259 61.300 -0.270 0.000 1.016 341 I CB 1.628 39.512 38.000 -0.193 0.000 1.227 341 I HN 0.887 nan 8.210 nan 0.000 0.456 342 H N 0.496 119.411 119.070 -0.259 0.000 2.750 342 H HA -0.150 4.406 4.556 0.000 0.000 0.327 342 H C -1.144 174.051 175.328 -0.221 0.000 1.199 342 H CA -0.073 55.833 56.048 -0.237 0.000 1.149 342 H CB -1.458 28.186 29.762 -0.197 0.000 1.543 342 H HN 0.379 nan 8.280 nan 0.000 0.427 343 F N 0.797 120.778 119.950 0.052 0.000 2.406 343 F HA 0.236 4.763 4.527 0.000 0.000 0.327 343 F C -1.485 174.196 175.800 -0.199 0.000 1.153 343 F CA -2.298 55.631 58.000 -0.119 0.000 1.218 343 F CB 0.101 39.013 39.000 -0.146 0.000 1.215 343 F HN -0.008 nan 8.300 nan 0.000 0.570 344 P HA 0.100 nan 4.420 nan 0.000 0.271 344 P C 0.056 177.284 177.300 -0.120 0.000 1.218 344 P CA 0.158 63.156 63.100 -0.170 0.000 0.780 344 P CB 0.718 32.218 31.700 -0.333 0.000 0.901 345 S N 1.816 117.463 115.700 -0.088 0.000 2.353 345 S HA -0.212 4.258 4.470 0.000 0.000 0.222 345 S C 2.191 176.728 174.600 -0.104 0.000 1.035 345 S CA 2.024 60.171 58.200 -0.089 0.000 1.025 345 S CB -1.212 61.946 63.200 -0.069 0.000 0.902 345 S HN 0.639 nan 8.310 nan 0.000 0.440 346 K N 0.944 121.286 120.400 -0.097 0.000 2.362 346 K HA 0.090 4.410 4.320 0.000 0.000 0.202 346 K C 1.696 178.226 176.600 -0.118 0.000 1.045 346 K CA 1.695 57.925 56.287 -0.095 0.000 0.936 346 K CB -0.852 31.600 32.500 -0.080 0.000 0.747 346 K HN 0.566 nan 8.250 nan 0.000 0.467 347 M N -0.784 118.724 119.600 -0.153 0.000 2.333 347 M HA 0.144 4.624 4.480 0.000 0.000 0.257 347 M C -0.591 175.596 176.300 -0.189 0.000 1.078 347 M CA 0.223 55.413 55.300 -0.183 0.000 1.005 347 M CB 0.686 33.128 32.600 -0.263 0.000 1.444 347 M HN 0.021 nan 8.290 nan 0.000 0.496 348 K N 0.130 120.428 120.400 -0.170 0.000 2.466 348 K HA 0.601 4.922 4.320 0.000 0.000 0.260 348 K C -0.917 175.545 176.600 -0.231 0.000 1.011 348 K CA -0.497 55.675 56.287 -0.192 0.000 0.871 348 K CB 1.461 33.865 32.500 -0.160 0.000 1.404 348 K HN 0.050 nan 8.250 nan 0.000 0.450 349 A N 0.806 123.417 122.820 -0.347 0.000 2.466 349 A HA 0.146 4.466 4.320 0.000 0.000 0.238 349 A C 1.177 178.409 177.584 -0.587 0.000 1.074 349 A CA 0.166 51.894 52.037 -0.516 0.000 0.774 349 A CB -0.468 17.945 19.000 -0.977 0.000 1.015 349 A HN 0.731 nan 8.150 nan 0.000 0.498 350 F N 0.614 120.256 119.950 -0.513 0.000 2.202 350 F HA -0.236 4.291 4.527 0.000 0.000 0.301 350 F C 1.550 177.142 175.800 -0.347 0.000 1.082 350 F CA 1.578 59.344 58.000 -0.390 0.000 1.313 350 F CB -0.937 37.837 39.000 -0.377 0.000 1.024 350 F HN 0.637 nan 8.300 nan 0.000 0.495 351 Y N -0.222 119.358 120.300 -1.200 0.000 2.583 351 Y HA 0.324 4.874 4.550 0.000 0.000 0.293 351 Y C 0.850 176.521 175.900 -0.383 0.000 1.157 351 Y CA -1.241 56.324 58.100 -0.892 0.000 1.315 351 Y CB -1.440 36.453 38.460 -0.945 0.000 1.021 351 Y HN 0.034 nan 8.280 nan 0.000 0.536 352 M N 2.286 121.703 119.600 -0.305 0.000 2.200 352 M HA 0.160 4.640 4.480 0.000 0.000 0.355 352 M C 0.491 176.745 176.300 -0.077 0.000 1.283 352 M CA -0.118 55.126 55.300 -0.092 0.000 1.124 352 M CB 0.826 33.331 32.600 -0.159 0.000 1.625 352 M HN 0.369 nan 8.290 nan 0.000 0.463 353 S N 3.252 118.937 115.700 -0.024 0.000 2.592 353 S HA 0.375 4.846 4.470 0.000 0.000 0.271 353 S C -0.203 174.363 174.600 -0.057 0.000 1.326 353 S CA -0.862 57.322 58.200 -0.026 0.000 1.024 353 S CB 0.971 64.191 63.200 0.033 0.000 0.921 353 S HN 0.463 nan 8.310 nan 0.000 0.527 354 K N 1.256 121.618 120.400 -0.063 0.000 2.087 354 K HA 0.435 4.756 4.320 0.000 0.000 0.255 354 K C -0.479 176.059 176.600 -0.103 0.000 0.988 354 K CA -0.930 55.307 56.287 -0.083 0.000 0.915 354 K CB 0.877 33.337 32.500 -0.066 0.000 1.043 354 K HN 0.520 nan 8.250 nan 0.000 0.457 355 V N 4.517 124.342 119.914 -0.149 0.000 2.521 355 V HA 0.084 4.204 4.120 0.000 0.000 0.286 355 V C -1.889 174.157 176.094 -0.080 0.000 1.034 355 V CA -1.332 60.853 62.300 -0.192 0.000 1.045 355 V CB 0.519 32.138 31.823 -0.341 0.000 0.974 355 V HN 0.626 nan 8.190 nan 0.000 0.480 356 P HA 0.244 nan 4.420 nan 0.000 0.276 356 P C 0.768 178.040 177.300 -0.047 0.000 1.253 356 P CA 0.818 63.896 63.100 -0.036 0.000 0.766 356 P CB 1.070 32.765 31.700 -0.009 0.000 0.845 357 G N 2.330 111.076 108.800 -0.091 0.000 2.175 357 G HA2 -0.169 3.791 3.960 0.000 0.000 0.244 357 G HA3 -0.169 3.791 3.960 0.000 0.000 0.244 357 G C 0.079 174.710 174.900 -0.448 0.000 0.982 357 G CA -0.301 44.672 45.100 -0.211 0.000 0.641 357 G HN 0.744 nan 8.290 nan 0.000 0.527 358 H N -0.808 118.217 119.070 -0.074 0.000 2.750 358 H HA 0.219 4.775 4.556 0.000 0.000 0.261 358 H C -2.178 173.105 175.328 -0.076 0.000 1.387 358 H CA -0.693 55.312 56.048 -0.072 0.000 1.557 358 H CB 1.710 31.415 29.762 -0.096 0.000 1.756 358 H HN 0.085 nan 8.280 nan 0.000 0.580 359 P HA -0.170 nan 4.420 nan 0.000 0.217 359 P C 1.408 178.710 177.300 0.003 0.000 1.148 359 P CA 1.321 64.418 63.100 -0.006 0.000 0.828 359 P CB 0.366 32.056 31.700 -0.016 0.000 0.783 360 D N -1.111 119.313 120.400 0.040 0.000 2.264 360 D HA -0.092 4.548 4.640 0.000 0.000 0.208 360 D C 0.740 177.045 176.300 0.009 0.000 0.966 360 D CA 0.724 54.746 54.000 0.038 0.000 0.864 360 D CB -0.450 40.404 40.800 0.091 0.000 0.933 360 D HN 0.213 nan 8.370 nan 0.000 0.499 361 L N 0.394 121.613 121.223 -0.007 0.000 2.332 361 L HA 0.412 4.752 4.340 0.000 0.000 0.269 361 L C 0.510 177.325 176.870 -0.092 0.000 1.016 361 L CA -0.815 53.990 54.840 -0.059 0.000 0.809 361 L CB 1.949 43.932 42.059 -0.126 0.000 1.280 361 L HN -0.067 nan 8.230 nan 0.000 0.447 362 T N -3.292 111.213 114.554 -0.081 0.000 2.932 362 T HA 0.336 4.686 4.350 0.000 0.000 0.289 362 T C -0.198 174.434 174.700 -0.114 0.000 1.039 362 T CA -0.902 61.149 62.100 -0.082 0.000 1.024 362 T CB 1.706 70.554 68.868 -0.034 0.000 1.090 362 T HN 0.502 nan 8.240 nan 0.000 0.496 363 E N 2.041 122.146 120.200 -0.158 0.000 2.110 363 E HA 0.254 4.604 4.350 0.000 0.000 0.300 363 E C -0.090 176.448 176.600 -0.103 0.000 1.278 363 E CA -0.356 55.832 56.400 -0.353 0.000 1.365 363 E CB 0.000 29.501 29.700 -0.332 0.000 1.283 363 E HN 0.705 nan 8.360 nan 0.000 0.490 364 S N -0.340 115.405 115.700 0.074 0.000 2.532 364 S HA 0.599 5.069 4.470 0.000 0.000 0.301 364 S C -0.443 174.423 174.600 0.443 0.000 1.083 364 S CA -0.861 57.526 58.200 0.311 0.000 1.025 364 S CB 2.454 65.843 63.200 0.315 0.000 1.056 364 S HN 0.101 nan 8.310 nan 0.000 0.494 365 V N 1.565 121.743 119.914 0.441 0.000 2.638 365 V HA 0.613 4.733 4.120 0.000 0.000 0.306 365 V C -2.003 174.297 176.094 0.344 0.000 1.052 365 V CA -0.565 61.939 62.300 0.340 0.000 0.885 365 V CB 2.001 33.874 31.823 0.082 0.000 0.999 365 V HN 1.037 nan 8.190 nan 0.000 0.424 366 D N 5.347 125.982 120.400 0.391 0.000 2.502 366 D HA 0.381 5.021 4.640 0.000 0.000 0.249 366 D C -0.886 175.580 176.300 0.277 0.000 1.092 366 D CA -0.149 54.041 54.000 0.317 0.000 0.839 366 D CB 2.196 43.195 40.800 0.333 0.000 1.264 366 D HN 0.476 nan 8.370 nan 0.000 0.511 367 L N 3.633 124.981 121.223 0.209 0.000 2.268 367 L HA 0.368 4.708 4.340 0.000 0.000 0.289 367 L C -1.129 175.710 176.870 -0.051 0.000 1.064 367 L CA -0.215 54.677 54.840 0.088 0.000 0.824 367 L CB 0.077 42.177 42.059 0.069 0.000 1.202 367 L HN 0.276 nan 8.230 nan 0.000 0.433 368 L N 5.327 126.485 121.223 -0.108 0.000 2.343 368 L HA 0.571 4.912 4.340 0.000 0.000 0.275 368 L C -0.250 176.456 176.870 -0.274 0.000 1.056 368 L CA -0.482 54.269 54.840 -0.148 0.000 0.804 368 L CB 1.581 43.579 42.059 -0.101 0.000 1.203 368 L HN 0.600 nan 8.230 nan 0.000 0.440 369 M N 3.681 123.115 119.600 -0.278 0.000 2.327 369 M HA 0.471 4.951 4.480 0.000 0.000 0.298 369 M C -2.567 173.615 176.300 -0.196 0.000 1.065 369 M CA -2.049 53.008 55.300 -0.405 0.000 0.916 369 M CB 2.378 34.573 32.600 -0.675 0.000 1.630 369 M HN 0.078 nan 8.290 nan 0.000 0.442 370 P HA 0.248 nan 4.420 nan 0.000 0.261 370 P C 0.584 177.980 177.300 0.161 0.000 1.183 370 P CA 1.224 64.344 63.100 0.034 0.000 0.761 370 P CB 0.521 32.269 31.700 0.080 0.000 0.785 371 G N 2.245 111.093 108.800 0.079 0.000 2.490 371 G HA2 -0.294 3.666 3.960 0.000 0.000 0.214 371 G HA3 -0.294 3.666 3.960 0.000 0.000 0.214 371 G C 0.721 175.656 174.900 0.058 0.000 1.151 371 G CA 0.335 45.487 45.100 0.088 0.000 0.684 371 G HN 0.570 nan 8.290 nan 0.000 0.518 372 V N -1.288 118.674 119.914 0.081 0.000 3.635 372 V HA 0.658 4.778 4.120 0.000 0.000 0.266 372 V C 1.846 177.910 176.094 -0.051 0.000 1.316 372 V CA 1.537 63.850 62.300 0.020 0.000 1.060 372 V CB -0.010 31.863 31.823 0.083 0.000 0.820 372 V HN 2.497 nan 8.190 nan 0.000 0.447 373 G N 1.174 109.935 108.800 -0.065 0.000 2.496 373 G HA2 -0.299 3.661 3.960 0.000 0.000 0.243 373 G HA3 -0.299 3.661 3.960 0.000 0.000 0.243 373 G C -0.134 174.707 174.900 -0.097 0.000 1.176 373 G CA 0.266 45.315 45.100 -0.084 0.000 0.940 373 G HN 0.861 nan 8.290 nan 0.000 0.573 374 E N 1.274 121.429 120.200 -0.075 0.000 2.292 374 E HA 0.337 4.687 4.350 0.000 0.000 0.265 374 E C 1.683 178.248 176.600 -0.058 0.000 1.093 374 E CA 0.326 56.696 56.400 -0.050 0.000 0.922 374 E CB -0.030 29.657 29.700 -0.022 0.000 1.001 374 E HN 0.704 nan 8.360 nan 0.000 0.444 375 I N 1.757 122.290 120.570 -0.062 0.000 3.708 375 I HA 0.197 4.367 4.170 0.000 0.000 0.302 375 I C -0.301 175.830 176.117 0.024 0.000 1.255 375 I CA -0.265 61.010 61.300 -0.041 0.000 1.362 375 I CB 0.771 38.721 38.000 -0.084 0.000 1.100 375 I HN 0.096 nan 8.210 nan 0.000 0.434 376 V N 1.619 121.567 119.914 0.056 0.000 2.733 376 V HA 0.769 4.890 4.120 0.000 0.000 0.306 376 V C -0.029 176.168 176.094 0.170 0.000 1.084 376 V CA -0.523 61.859 62.300 0.137 0.000 0.905 376 V CB 1.556 33.453 31.823 0.125 0.000 1.010 376 V HN 0.302 nan 8.190 nan 0.000 0.424 377 G N 1.748 110.678 108.800 0.218 0.000 2.513 377 G HA2 0.825 4.785 3.960 0.000 0.000 0.317 377 G HA3 0.825 4.785 3.960 0.000 0.000 0.317 377 G C -0.343 174.728 174.900 0.285 0.000 1.277 377 G CA -0.142 45.092 45.100 0.224 0.000 0.955 377 G HN 1.186 nan 8.290 nan 0.000 0.484 378 G N -0.594 108.376 108.800 0.282 0.000 2.645 378 G HA2 0.879 4.839 3.960 0.000 0.000 0.292 378 G HA3 0.879 4.839 3.960 0.000 0.000 0.292 378 G C -0.748 174.333 174.900 0.303 0.000 1.415 378 G CA 0.272 45.557 45.100 0.308 0.000 0.785 378 G HN 1.820 nan 8.290 nan 0.000 0.483 379 S N -1.128 114.751 115.700 0.299 0.000 2.627 379 S HA 0.621 5.091 4.470 0.000 0.000 0.268 379 S C -0.852 173.896 174.600 0.247 0.000 1.130 379 S CA -0.871 57.512 58.200 0.305 0.000 0.819 379 S CB 1.302 64.656 63.200 0.256 0.000 1.100 379 S HN 0.655 nan 8.310 nan 0.000 0.465 380 M N 1.872 121.605 119.600 0.222 0.000 2.247 380 M HA 0.538 5.018 4.480 0.000 0.000 0.326 380 M C 0.126 176.442 176.300 0.025 0.000 1.134 380 M CA -0.143 55.216 55.300 0.099 0.000 1.136 380 M CB 0.498 33.164 32.600 0.109 0.000 1.454 380 M HN 0.702 nan 8.290 nan 0.000 0.467 381 R N 1.333 121.752 120.500 -0.134 0.000 2.664 381 R HA 0.588 4.928 4.340 0.000 0.000 0.286 381 R C -0.467 175.791 176.300 -0.070 0.000 0.967 381 R CA -0.948 55.073 56.100 -0.132 0.000 0.933 381 R CB 0.756 30.877 30.300 -0.298 0.000 1.146 381 R HN 0.705 nan 8.270 nan 0.000 0.468 382 I N 3.602 124.165 120.570 -0.013 0.000 2.742 382 I HA -0.104 4.066 4.170 0.000 0.000 0.287 382 I C 1.025 177.193 176.117 0.084 0.000 1.186 382 I CA 0.598 61.901 61.300 0.006 0.000 1.417 382 I CB 0.265 38.230 38.000 -0.059 0.000 1.377 382 I HN 0.687 nan 8.210 nan 0.000 0.556 383 W N 6.417 127.671 121.300 -0.077 0.000 2.862 383 W HA 0.254 4.914 4.660 0.000 0.000 0.376 383 W C -0.155 176.371 176.519 0.012 0.000 1.028 383 W CA -0.447 56.895 57.345 -0.005 0.000 1.757 383 W CB -0.480 28.993 29.460 0.020 0.000 1.128 383 W HN 0.415 nan 8.180 nan 0.000 0.566 384 N N 1.611 120.106 118.700 -0.341 0.000 2.425 384 N HA -0.021 4.719 4.740 0.000 0.000 0.268 384 N C 0.330 175.781 175.510 -0.098 0.000 0.991 384 N CA -0.394 52.463 53.050 -0.321 0.000 0.931 384 N CB 1.098 39.333 38.487 -0.419 0.000 1.130 384 N HN -0.015 nan 8.380 nan 0.000 0.493 385 Y N 4.239 124.461 120.300 -0.130 0.000 2.081 385 Y HA -0.282 4.268 4.550 0.000 0.000 0.280 385 Y C 1.447 177.319 175.900 -0.047 0.000 1.163 385 Y CA 2.030 60.085 58.100 -0.074 0.000 1.135 385 Y CB 0.183 38.592 38.460 -0.084 0.000 0.970 385 Y HN 0.587 nan 8.280 nan 0.000 0.498 386 D N -0.188 120.278 120.400 0.110 0.000 2.117 386 D HA -0.193 4.447 4.640 0.000 0.000 0.198 386 D C 2.090 178.362 176.300 -0.045 0.000 0.982 386 D CA 1.568 55.593 54.000 0.042 0.000 0.828 386 D CB -0.380 40.450 40.800 0.050 0.000 0.967 386 D HN 0.596 nan 8.370 nan 0.000 0.464 387 E N 0.029 120.184 120.200 -0.075 0.000 2.110 387 E HA -0.176 4.175 4.350 0.000 0.000 0.193 387 E C 2.103 178.652 176.600 -0.084 0.000 0.988 387 E CA 0.480 56.827 56.400 -0.087 0.000 0.804 387 E CB -0.030 29.596 29.700 -0.122 0.000 0.745 387 E HN 0.083 nan 8.360 nan 0.000 0.458 388 L N 0.239 121.401 121.223 -0.101 0.000 2.093 388 L HA -0.079 4.261 4.340 0.000 0.000 0.208 388 L C 2.254 179.119 176.870 -0.009 0.000 1.085 388 L CA 1.506 56.298 54.840 -0.080 0.000 0.755 388 L CB -0.293 41.718 42.059 -0.080 0.000 0.904 388 L HN 0.207 nan 8.230 nan 0.000 0.435 389 M N -0.535 119.037 119.600 -0.047 0.000 2.254 389 M HA 0.064 4.544 4.480 0.000 0.000 0.265 389 M C 2.037 178.379 176.300 0.070 0.000 1.066 389 M CA 1.544 56.871 55.300 0.045 0.000 1.123 389 M CB -0.939 31.582 32.600 -0.132 0.000 1.388 389 M HN 0.283 nan 8.290 nan 0.000 0.425 390 G N -1.008 107.796 108.800 0.007 0.000 2.432 390 G HA2 -0.102 3.858 3.960 0.000 0.000 0.219 390 G HA3 -0.102 3.858 3.960 0.000 0.000 0.219 390 G C 1.498 176.393 174.900 -0.009 0.000 1.135 390 G CA 0.798 45.898 45.100 0.000 0.000 0.767 390 G HN 0.585 nan 8.290 nan 0.000 0.550 391 A N -0.493 122.305 122.820 -0.036 0.000 2.119 391 A HA 0.185 4.505 4.320 0.000 0.000 0.217 391 A C 2.047 179.546 177.584 -0.142 0.000 1.153 391 A CA 0.911 52.902 52.037 -0.076 0.000 0.692 391 A CB -0.361 18.589 19.000 -0.083 0.000 0.799 391 A HN 0.408 nan 8.150 nan 0.000 0.458 392 Y N -0.373 119.900 120.300 -0.045 0.000 2.269 392 Y HA -0.001 4.549 4.550 0.000 0.000 0.294 392 Y C 2.378 178.218 175.900 -0.100 0.000 1.120 392 Y CA 1.577 59.599 58.100 -0.131 0.000 1.159 392 Y CB -0.121 38.259 38.460 -0.134 0.000 1.024 392 Y HN 0.225 nan 8.280 nan 0.000 0.532 393 K N 0.363 120.816 120.400 0.088 0.000 2.001 393 K HA -0.160 4.160 4.320 0.000 0.000 0.208 393 K C 2.296 178.899 176.600 0.004 0.000 1.048 393 K CA 1.193 57.501 56.287 0.035 0.000 0.932 393 K CB -0.346 32.169 32.500 0.026 0.000 0.715 393 K HN 0.236 nan 8.250 nan 0.000 0.437 394 A N 1.637 124.452 122.820 -0.008 0.000 1.986 394 A HA -0.191 4.129 4.320 0.000 0.000 0.220 394 A C 1.701 179.266 177.584 -0.030 0.000 1.171 394 A CA 1.860 53.884 52.037 -0.021 0.000 0.640 394 A CB -0.463 18.521 19.000 -0.027 0.000 0.811 394 A HN 0.417 nan 8.150 nan 0.000 0.451 395 N N -1.389 117.285 118.700 -0.043 0.000 2.409 395 N HA 0.116 4.856 4.740 0.000 0.000 0.174 395 N C 1.045 176.527 175.510 -0.047 0.000 1.037 395 N CA 1.089 54.105 53.050 -0.056 0.000 0.898 395 N CB 0.112 38.544 38.487 -0.092 0.000 1.010 395 N HN 0.670 nan 8.380 nan 0.000 0.445 396 G N 1.355 110.138 108.800 -0.029 0.000 2.303 396 G HA2 -0.203 3.757 3.960 0.000 0.000 0.260 396 G HA3 -0.203 3.757 3.960 0.000 0.000 0.260 396 G C -0.471 174.419 174.900 -0.018 0.000 1.106 396 G CA -0.181 44.910 45.100 -0.015 0.000 0.900 396 G HN 0.173 nan 8.290 nan 0.000 0.495 397 L N -0.273 120.945 121.223 -0.008 0.000 2.325 397 L HA 0.495 4.835 4.340 0.000 0.000 0.278 397 L C 0.422 177.317 176.870 0.041 0.000 1.023 397 L CA -1.322 53.516 54.840 -0.004 0.000 0.811 397 L CB 1.486 43.483 42.059 -0.103 0.000 1.249 397 L HN 0.135 nan 8.230 nan 0.000 0.431 398 N N 4.142 122.861 118.700 0.031 0.000 2.405 398 N HA 0.119 4.860 4.740 0.000 0.000 0.260 398 N C -1.753 173.728 175.510 -0.049 0.000 1.152 398 N CA -1.416 51.629 53.050 -0.008 0.000 0.948 398 N CB 1.252 39.740 38.487 0.002 0.000 1.111 398 N HN 0.379 nan 8.380 nan 0.000 0.485 399 P HA 0.082 nan 4.420 nan 0.000 0.245 399 P C 0.198 177.380 177.300 -0.198 0.000 1.206 399 P CA 0.285 63.052 63.100 -0.556 0.000 0.781 399 P CB 0.667 31.841 31.700 -0.878 0.000 0.994 400 D N 1.174 121.520 120.400 -0.090 0.000 2.097 400 D HA -0.099 4.541 4.640 0.000 0.000 0.195 400 D C -0.681 175.652 176.300 0.056 0.000 0.989 400 D CA 1.536 55.534 54.000 -0.004 0.000 0.827 400 D CB -1.909 38.891 40.800 0.001 0.000 0.966 400 D HN 0.275 nan 8.370 nan 0.000 0.456 401 P HA -0.085 nan 4.420 nan 0.000 0.225 401 P C 0.396 177.485 177.300 -0.352 0.000 1.148 401 P CA 0.888 63.904 63.100 -0.141 0.000 0.779 401 P CB -0.204 31.270 31.700 -0.376 0.000 0.780 402 Y N -2.187 117.965 120.300 -0.246 0.000 2.532 402 Y HA 0.093 4.643 4.550 0.000 0.000 0.283 402 Y C 1.915 177.443 175.900 -0.621 0.000 1.181 402 Y CA -0.920 56.779 58.100 -0.667 0.000 1.256 402 Y CB -1.517 36.678 38.460 -0.441 0.000 1.112 402 Y HN 0.040 nan 8.280 nan 0.000 0.521 403 Y N -0.944 119.285 120.300 -0.117 0.000 2.096 403 Y HA -0.401 4.150 4.550 0.000 0.000 0.276 403 Y C 1.995 177.951 175.900 0.093 0.000 1.209 403 Y CA 1.571 59.688 58.100 0.028 0.000 1.137 403 Y CB -1.489 37.041 38.460 0.117 0.000 0.956 403 Y HN 0.387 nan 8.280 nan 0.000 0.506 404 W N -0.934 120.048 121.300 -0.530 0.000 2.519 404 W HA -0.131 4.530 4.660 0.000 0.000 0.266 404 W C 1.701 178.245 176.519 0.040 0.000 1.253 404 W CA 0.794 58.022 57.345 -0.196 0.000 1.274 404 W CB -1.469 27.758 29.460 -0.389 0.000 1.114 404 W HN 0.279 nan 8.180 nan 0.000 0.596 405 Y N 2.730 122.619 120.300 -0.684 0.000 2.301 405 Y HA -0.018 4.532 4.550 0.000 0.000 0.295 405 Y C 2.703 178.525 175.900 -0.130 0.000 1.119 405 Y CA 2.655 60.469 58.100 -0.475 0.000 1.162 405 Y CB -0.615 37.321 38.460 -0.873 0.000 1.046 405 Y HN -0.228 nan 8.280 nan 0.000 0.538 406 T N 0.518 115.024 114.554 -0.080 0.000 2.821 406 T HA -0.195 4.155 4.350 0.000 0.000 0.267 406 T C 1.635 176.382 174.700 0.079 0.000 1.046 406 T CA 1.743 63.819 62.100 -0.039 0.000 1.139 406 T CB -0.214 68.646 68.868 -0.013 0.000 0.871 406 T HN 0.410 nan 8.240 nan 0.000 0.454 407 Q N 0.441 120.337 119.800 0.160 0.000 2.364 407 Q HA -0.078 4.262 4.340 0.000 0.000 0.209 407 Q C 2.388 178.499 176.000 0.185 0.000 0.977 407 Q CA 0.668 56.606 55.803 0.225 0.000 0.885 407 Q CB -0.017 28.947 28.738 0.376 0.000 0.941 407 Q HN 0.444 nan 8.270 nan 0.000 0.464 408 Q N -0.026 119.835 119.800 0.102 0.000 2.291 408 Q HA -0.127 4.213 4.340 0.000 0.000 0.206 408 Q C 1.519 177.553 176.000 0.058 0.000 0.976 408 Q CA 1.116 56.952 55.803 0.055 0.000 0.875 408 Q CB 0.034 28.728 28.738 -0.073 0.000 0.927 408 Q HN 0.203 nan 8.270 nan 0.000 0.450 409 R N 0.172 120.718 120.500 0.077 0.000 2.246 409 R HA 0.060 4.400 4.340 0.000 0.000 0.199 409 R C 1.958 178.331 176.300 0.122 0.000 0.984 409 R CA 0.660 56.846 56.100 0.143 0.000 1.015 409 R CB 0.067 30.462 30.300 0.157 0.000 0.930 409 R HN 0.130 nan 8.270 nan 0.000 0.475 410 K N -0.841 119.553 120.400 -0.011 0.000 2.128 410 K HA 0.051 4.371 4.320 0.000 0.000 0.202 410 K C -0.446 175.890 176.600 -0.440 0.000 1.050 410 K CA 0.725 56.761 56.287 -0.418 0.000 0.966 410 K CB 0.368 32.380 32.500 -0.813 0.000 0.759 410 K HN 0.016 nan 8.250 nan 0.000 0.454 411 Y N 0.638 120.970 120.300 0.053 0.000 2.721 411 Y HA 0.347 4.897 4.550 0.000 0.000 0.328 411 Y C 0.248 176.184 175.900 0.060 0.000 1.003 411 Y CA -0.856 57.273 58.100 0.048 0.000 1.275 411 Y CB 1.237 39.727 38.460 0.051 0.000 1.097 411 Y HN 0.307 nan 8.280 nan 0.000 0.514 412 G N 1.792 110.701 108.800 0.182 0.000 2.351 412 G HA2 -0.262 3.698 3.960 0.000 0.000 0.297 412 G HA3 -0.262 3.698 3.960 0.000 0.000 0.297 412 G C 0.185 175.165 174.900 0.134 0.000 1.054 412 G CA 0.370 45.564 45.100 0.157 0.000 1.123 412 G HN 0.612 nan 8.290 nan 0.000 0.512 413 S N -1.019 114.784 115.700 0.172 0.000 2.585 413 S HA 0.662 5.133 4.470 0.000 0.000 0.273 413 S C 0.979 175.684 174.600 0.175 0.000 1.339 413 S CA 0.338 58.662 58.200 0.207 0.000 1.028 413 S CB 0.368 63.782 63.200 0.356 0.000 0.906 413 S HN 1.707 nan 8.310 nan 0.000 0.528 414 C N 3.376 122.641 119.300 -0.059 0.000 2.889 414 C HA 0.832 5.292 4.460 0.000 0.000 0.307 414 C C -2.972 171.606 174.990 -0.686 0.000 1.251 414 C CA -2.516 56.191 59.018 -0.518 0.000 1.593 414 C CB 1.232 28.291 27.740 -1.135 0.000 2.104 414 C HN 0.616 nan 8.230 nan 0.000 0.476 415 P HA 0.277 nan 4.420 nan 0.000 0.271 415 P C -0.902 176.130 177.300 -0.448 0.000 1.220 415 P CA 1.095 63.497 63.100 -1.163 0.000 0.768 415 P CB 0.303 31.382 31.700 -1.035 0.000 0.848 416 H N 0.751 119.622 119.070 -0.331 0.000 3.046 416 H HA 0.722 5.278 4.556 0.000 0.000 0.363 416 H C -1.129 174.169 175.328 -0.050 0.000 1.203 416 H CA -1.033 54.902 56.048 -0.188 0.000 1.169 416 H CB 1.453 31.095 29.762 -0.200 0.000 1.851 416 H HN 0.541 nan 8.280 nan 0.000 0.546 417 G N -0.428 108.396 108.800 0.040 0.000 2.605 417 G HA2 0.668 4.628 3.960 0.000 0.000 0.296 417 G HA3 0.668 4.628 3.960 0.000 0.000 0.296 417 G C -0.894 174.103 174.900 0.160 0.000 1.304 417 G CA -0.571 44.577 45.100 0.081 0.000 0.941 417 G HN 0.900 nan 8.290 nan 0.000 0.475 418 G N -1.485 107.429 108.800 0.190 0.000 2.606 418 G HA2 0.800 4.760 3.960 0.000 0.000 0.300 418 G HA3 0.800 4.760 3.960 0.000 0.000 0.300 418 G C -1.686 173.399 174.900 0.308 0.000 1.360 418 G CA -0.303 44.921 45.100 0.208 0.000 0.783 418 G HN 1.541 nan 8.290 nan 0.000 0.484 419 Y N -2.626 117.762 120.300 0.147 0.000 2.656 419 Y HA 0.793 5.343 4.550 0.000 0.000 0.334 419 Y C -0.092 175.896 175.900 0.147 0.000 1.179 419 Y CA -1.129 57.065 58.100 0.156 0.000 1.050 419 Y CB 1.215 39.779 38.460 0.174 0.000 1.308 419 Y HN 1.047 nan 8.280 nan 0.000 0.456 420 G N 1.308 110.325 108.800 0.362 0.000 2.542 420 G HA2 0.626 4.586 3.960 0.000 0.000 0.311 420 G HA3 0.626 4.586 3.960 0.000 0.000 0.311 420 G C -2.418 172.749 174.900 0.445 0.000 1.298 420 G CA -1.074 44.252 45.100 0.377 0.000 0.973 420 G HN 0.967 nan 8.290 nan 0.000 0.487 421 L N 1.818 123.285 121.223 0.407 0.000 2.410 421 L HA 0.775 5.115 4.340 0.000 0.000 0.270 421 L C 0.419 177.406 176.870 0.196 0.000 0.983 421 L CA -0.908 54.079 54.840 0.245 0.000 0.822 421 L CB 2.040 44.194 42.059 0.158 0.000 1.285 421 L HN 0.639 nan 8.230 nan 0.000 0.409 422 G N 3.522 112.381 108.800 0.098 0.000 2.448 422 G HA2 0.358 4.319 3.960 0.000 0.000 0.309 422 G HA3 0.358 4.319 3.960 0.000 0.000 0.309 422 G C 0.740 175.683 174.900 0.071 0.000 1.027 422 G CA -0.385 44.758 45.100 0.072 0.000 1.104 422 G HN 0.567 nan 8.290 nan 0.000 0.428 423 V N 2.653 122.619 119.914 0.087 0.000 2.287 423 V HA -0.202 3.918 4.120 0.000 0.000 0.248 423 V C 2.805 178.968 176.094 0.114 0.000 1.053 423 V CA 2.380 64.718 62.300 0.062 0.000 1.027 423 V CB -0.200 31.657 31.823 0.057 0.000 0.646 423 V HN 0.840 nan 8.190 nan 0.000 0.447 424 E N 0.306 120.575 120.200 0.115 0.000 2.204 424 E HA -0.231 4.120 4.350 0.000 0.000 0.194 424 E C 2.219 178.873 176.600 0.091 0.000 0.989 424 E CA 0.966 57.429 56.400 0.105 0.000 0.824 424 E CB -0.404 29.358 29.700 0.102 0.000 0.756 424 E HN 0.537 nan 8.360 nan 0.000 0.477 425 R N 0.502 121.038 120.500 0.061 0.000 2.075 425 R HA 0.006 4.346 4.340 0.000 0.000 0.232 425 R C 2.651 179.026 176.300 0.124 0.000 1.126 425 R CA 0.983 57.113 56.100 0.050 0.000 0.963 425 R CB -0.357 29.933 30.300 -0.017 0.000 0.858 425 R HN 0.193 nan 8.270 nan 0.000 0.435 426 L N 0.632 121.941 121.223 0.143 0.000 2.017 426 L HA -0.177 4.163 4.340 0.000 0.000 0.208 426 L C 2.104 179.164 176.870 0.317 0.000 1.073 426 L CA 1.254 56.235 54.840 0.235 0.000 0.745 426 L CB -0.144 42.063 42.059 0.245 0.000 0.894 426 L HN -0.037 nan 8.230 nan 0.000 0.432 427 V N -0.081 119.973 119.914 0.233 0.000 2.295 427 V HA -0.385 3.735 4.120 0.000 0.000 0.246 427 V C 2.518 178.699 176.094 0.146 0.000 1.049 427 V CA 2.328 64.741 62.300 0.188 0.000 1.024 427 V CB -0.526 31.383 31.823 0.143 0.000 0.648 427 V HN 0.588 nan 8.190 nan 0.000 0.447 428 M N -1.091 118.590 119.600 0.135 0.000 2.108 428 M HA -0.301 4.179 4.480 0.000 0.000 0.257 428 M C 2.002 178.377 176.300 0.125 0.000 1.071 428 M CA 2.761 58.126 55.300 0.109 0.000 1.093 428 M CB -0.329 32.328 32.600 0.096 0.000 1.345 428 M HN 0.598 nan 8.290 nan 0.000 0.403 429 W N 0.804 122.111 121.300 0.012 0.000 2.378 429 W HA -0.225 4.435 4.660 0.000 0.000 0.313 429 W C 1.894 178.418 176.519 0.009 0.000 1.197 429 W CA 1.599 58.945 57.345 0.000 0.000 1.304 429 W CB -0.695 28.758 29.460 -0.011 0.000 1.148 429 W HN 0.288 nan 8.180 nan 0.000 0.494 430 L N 0.873 122.054 121.223 -0.071 0.000 2.046 430 L HA -0.105 4.235 4.340 0.000 0.000 0.208 430 L C 2.094 178.779 176.870 -0.309 0.000 1.077 430 L CA 2.001 56.622 54.840 -0.365 0.000 0.747 430 L CB -0.979 41.104 42.059 0.040 0.000 0.896 430 L HN 0.135 nan 8.230 nan 0.000 0.432 431 L N -0.646 120.495 121.223 -0.136 0.000 2.591 431 L HA 0.260 4.601 4.340 0.000 0.000 0.228 431 L C 1.183 178.006 176.870 -0.078 0.000 1.133 431 L CA 0.438 55.225 54.840 -0.089 0.000 0.880 431 L CB -0.724 41.316 42.059 -0.033 0.000 1.033 431 L HN 0.525 nan 8.230 nan 0.000 0.450 432 G N 1.356 110.080 108.800 -0.126 0.000 2.289 432 G HA2 -0.273 3.687 3.960 0.000 0.000 0.280 432 G HA3 -0.273 3.687 3.960 0.000 0.000 0.280 432 G C -0.160 174.739 174.900 -0.002 0.000 1.089 432 G CA 0.005 45.051 45.100 -0.090 0.000 0.939 432 G HN 0.352 nan 8.290 nan 0.000 0.499 433 E N 0.053 120.270 120.200 0.028 0.000 2.191 433 E HA 0.498 4.848 4.350 0.000 0.000 0.278 433 E C 1.111 177.765 176.600 0.090 0.000 0.972 433 E CA -0.299 56.149 56.400 0.080 0.000 0.804 433 E CB 0.810 30.566 29.700 0.093 0.000 1.110 433 E HN 0.244 nan 8.360 nan 0.000 0.394 434 D N 1.870 122.357 120.400 0.145 0.000 2.340 434 D HA -0.017 4.624 4.640 0.000 0.000 0.220 434 D C -0.395 176.018 176.300 0.189 0.000 1.039 434 D CA 0.402 54.505 54.000 0.171 0.000 0.866 434 D CB -0.024 40.903 40.800 0.213 0.000 0.913 434 D HN 0.268 nan 8.370 nan 0.000 0.523 435 H N -0.677 118.396 119.070 0.006 0.000 2.856 435 H HA 0.337 4.893 4.556 0.000 0.000 0.355 435 H C 0.443 175.775 175.328 0.006 0.000 1.079 435 H CA -0.872 55.172 56.048 -0.007 0.000 1.240 435 H CB 1.999 31.758 29.762 -0.005 0.000 1.701 435 H HN -0.182 nan 8.280 nan 0.000 0.527 436 I N 2.150 122.763 120.570 0.071 0.000 2.454 436 I HA -0.218 3.952 4.170 0.000 0.000 0.254 436 I C 2.358 178.537 176.117 0.103 0.000 1.156 436 I CA 1.169 62.506 61.300 0.062 0.000 1.433 436 I CB -0.033 37.975 38.000 0.014 0.000 1.082 436 I HN 0.608 nan 8.210 nan 0.000 0.432 437 R N 0.779 121.357 120.500 0.130 0.000 2.120 437 R HA -0.185 4.156 4.340 0.000 0.000 0.234 437 R C 1.938 178.321 176.300 0.138 0.000 1.123 437 R CA 1.322 57.532 56.100 0.182 0.000 0.975 437 R CB -0.687 29.756 30.300 0.239 0.000 0.866 437 R HN 0.279 nan 8.270 nan 0.000 0.446 438 K N 0.718 121.188 120.400 0.117 0.000 2.360 438 K HA -0.009 4.311 4.320 0.000 0.000 0.201 438 K C 1.489 178.116 176.600 0.045 0.000 1.046 438 K CA 0.938 57.273 56.287 0.080 0.000 0.945 438 K CB 0.205 32.760 32.500 0.092 0.000 0.750 438 K HN 0.047 nan 8.250 nan 0.000 0.464 439 V N 0.615 120.562 119.914 0.055 0.000 3.649 439 V HA -0.027 4.093 4.120 0.000 0.000 0.275 439 V C 0.416 176.525 176.094 0.025 0.000 1.281 439 V CA 0.306 62.626 62.300 0.033 0.000 1.143 439 V CB -0.154 31.702 31.823 0.056 0.000 0.892 439 V HN 0.259 nan 8.190 nan 0.000 0.441 440 C N -0.816 118.503 119.300 0.031 0.000 2.454 440 C HA 0.458 4.918 4.460 0.000 0.000 0.336 440 C C 1.432 176.385 174.990 -0.063 0.000 1.189 440 C CA -0.666 58.362 59.018 0.016 0.000 1.877 440 C CB 1.704 29.489 27.740 0.076 0.000 2.348 440 C HN 0.428 nan 8.230 nan 0.000 0.508 441 L N 1.662 122.802 121.223 -0.139 0.000 1.950 441 L HA 0.055 4.395 4.340 0.000 0.000 0.210 441 L C -0.100 176.449 176.870 -0.536 0.000 1.079 441 L CA 2.135 56.737 54.840 -0.396 0.000 0.754 441 L CB -0.375 41.436 42.059 -0.413 0.000 0.889 441 L HN 0.721 nan 8.230 nan 0.000 0.433 442 Y N 0.993 121.315 120.300 0.038 0.000 2.681 442 Y HA 0.440 4.991 4.550 0.000 0.000 0.347 442 Y C -2.156 173.759 175.900 0.025 0.000 1.029 442 Y CA -3.547 54.570 58.100 0.029 0.000 1.279 442 Y CB -0.561 37.908 38.460 0.014 0.000 1.096 442 Y HN 0.207 nan 8.280 nan 0.000 0.580 443 P HA 0.184 nan 4.420 nan 0.000 0.269 443 P C -0.272 177.047 177.300 0.031 0.000 1.215 443 P CA -0.254 62.934 63.100 0.147 0.000 0.780 443 P CB 1.159 33.019 31.700 0.267 0.000 0.898 444 R N 2.181 122.729 120.500 0.081 0.000 2.393 444 R HA 0.529 4.869 4.340 0.000 0.000 0.310 444 R C -0.183 176.205 176.300 0.146 0.000 0.968 444 R CA -0.429 55.679 56.100 0.013 0.000 0.867 444 R CB 0.877 31.230 30.300 0.088 0.000 1.124 444 R HN 0.682 nan 8.270 nan 0.000 0.450 445 Y N -1.270 119.112 120.300 0.138 0.000 2.871 445 Y HA 0.338 4.888 4.550 0.000 0.000 0.331 445 Y C -0.779 175.202 175.900 0.135 0.000 1.378 445 Y CA -1.587 56.603 58.100 0.151 0.000 1.079 445 Y CB 0.202 38.742 38.460 0.134 0.000 1.441 445 Y HN 0.246 nan 8.280 nan 0.000 0.446 446 L N 3.160 124.628 121.223 0.408 0.000 2.667 446 L HA 0.094 4.435 4.340 0.000 0.000 0.278 446 L C 0.617 177.623 176.870 0.227 0.000 1.217 446 L CA 1.397 56.398 54.840 0.269 0.000 0.935 446 L CB -1.036 41.157 42.059 0.224 0.000 1.193 446 L HN 0.849 nan 8.230 nan 0.000 0.493 447 E N 0.854 121.125 120.200 0.119 0.000 3.801 447 E HA -0.283 4.067 4.350 0.000 0.000 0.319 447 E C 0.006 176.599 176.600 -0.012 0.000 0.784 447 E CA 0.910 57.350 56.400 0.067 0.000 1.183 447 E CB -0.842 28.918 29.700 0.099 0.000 1.601 447 E HN 0.524 nan 8.360 nan 0.000 0.441 448 R N 0.937 121.359 120.500 -0.130 0.000 2.352 448 R HA 0.394 4.735 4.340 0.000 0.000 0.304 448 R C -0.563 175.601 176.300 -0.227 0.000 1.104 448 R CA -0.319 55.605 56.100 -0.293 0.000 0.991 448 R CB 0.671 30.466 30.300 -0.842 0.000 1.140 448 R HN 0.199 nan 8.270 nan 0.000 0.540 449 C N 3.497 122.722 119.300 -0.126 0.000 3.386 449 C HA 0.485 4.945 4.460 0.000 0.000 0.279 449 C C -0.659 174.280 174.990 -0.085 0.000 1.508 449 C CA -0.117 58.845 59.018 -0.093 0.000 1.801 449 C CB -0.719 26.979 27.740 -0.070 0.000 2.798 449 C HN 0.810 nan 8.230 nan 0.000 0.605 450 E N 1.139 121.284 120.200 -0.092 0.000 2.343 450 E HA 0.403 4.753 4.350 0.000 0.000 0.270 450 E C -2.507 174.030 176.600 -0.105 0.000 0.895 450 E CA -1.547 54.790 56.400 -0.105 0.000 0.767 450 E CB 1.862 31.510 29.700 -0.087 0.000 1.248 450 E HN 0.090 nan 8.360 nan 0.000 0.440 451 P HA 0.000 nan 4.420 nan 0.000 0.216 451 P CA 0.000 62.880 63.100 -0.367 0.000 0.800 451 P CB 0.000 31.202 31.700 -0.830 0.000 0.726