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 1cer_1_R DATA FIRST_RESID 1 DATA SEQUENCE MKVGINGFGR IGRQVFRILH SRGXVEVALI NDLTXDNKTL AHLLKYDSIY DATA SEQUENCE HRFPGEVAYD DQYLYVDGKA IRATAVKDPK EIPWAEAGVG VVIESTGVFT DATA SEQUENCE DADKAKAHLE GGAKKVIITA PKGEDITIVM GVNHEAYPSR HHIISNASCT DATA SEQUENCE TNSLAPVMKV LEEAFGVEKA LMTTVHSYTN DQRLLDLPXH KDLRRARAAA DATA SEQUENCE INIIPTTTGA AKATALVLPS LKGRFDGMAL RVPTATGSIS DITALLKREV DATA SEQUENCE TAEEVNAALK AAAEGPLKGI LAYTEDEIVL QDIVMDPHSS IVDAKLTKAL DATA SEQUENCE XGNMVKVFAW YDNEWGYANR VADLVELVLR KGV 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.314 176.300 0.023 0.000 1.140 1 M CA 0.000 55.315 55.300 0.025 0.000 0.988 1 M CB 0.000 32.617 32.600 0.028 0.000 1.302 2 K N 1.026 121.447 120.400 0.035 0.000 2.156 2 K HA 0.847 5.167 4.320 0.000 0.000 0.250 2 K C -0.966 175.656 176.600 0.037 0.000 0.955 2 K CA -0.922 55.389 56.287 0.040 0.000 0.855 2 K CB 2.472 35.008 32.500 0.060 0.000 1.101 2 K HN 0.666 nan 8.250 nan 0.000 0.434 3 V N 1.427 121.358 119.914 0.029 0.000 2.498 3 V HA 0.354 4.474 4.120 0.000 0.000 0.279 3 V C 0.701 176.843 176.094 0.079 0.000 1.048 3 V CA -0.450 61.858 62.300 0.013 0.000 0.967 3 V CB 1.146 32.965 31.823 -0.007 0.000 0.988 3 V HN 0.949 nan 8.190 nan 0.000 0.473 4 G N 3.856 112.686 108.800 0.051 0.000 2.568 4 G HA2 0.814 4.774 3.960 0.000 0.000 0.313 4 G HA3 0.814 4.774 3.960 0.000 0.000 0.313 4 G C -1.157 173.835 174.900 0.154 0.000 1.227 4 G CA -0.707 44.551 45.100 0.263 0.000 0.979 4 G HN 0.589 nan 8.290 nan 0.000 0.486 5 I N 0.816 121.586 120.570 0.333 0.000 2.512 5 I HA 0.224 4.394 4.170 0.000 0.000 0.287 5 I C -1.212 175.127 176.117 0.371 0.000 1.069 5 I CA -0.840 60.615 61.300 0.258 0.000 1.056 5 I CB 2.440 40.626 38.000 0.311 0.000 1.229 5 I HN 0.368 nan 8.210 nan 0.000 0.429 6 N N 4.523 123.416 118.700 0.322 0.000 2.446 6 N HA 0.651 5.391 4.740 0.000 0.000 0.265 6 N C -0.251 175.429 175.510 0.283 0.000 0.975 6 N CA 0.068 53.354 53.050 0.393 0.000 0.928 6 N CB 1.538 40.341 38.487 0.528 0.000 1.160 6 N HN 0.860 nan 8.380 nan 0.000 0.495 7 G N 3.089 112.052 108.800 0.271 0.000 2.788 7 G HA2 -0.198 3.762 3.960 0.000 0.000 0.301 7 G HA3 -0.198 3.762 3.960 0.000 0.000 0.301 7 G C -0.347 174.723 174.900 0.284 0.000 1.000 7 G CA -0.714 44.524 45.100 0.230 0.000 1.267 7 G HN 0.512 nan 8.290 nan 0.000 0.578 8 F N 2.598 122.588 119.950 0.068 0.000 2.703 8 F HA 0.380 4.907 4.527 0.000 0.000 0.299 8 F C 1.589 177.413 175.800 0.042 0.000 1.229 8 F CA 0.152 58.177 58.000 0.041 0.000 1.430 8 F CB -0.315 38.682 39.000 -0.004 0.000 1.053 8 F HN 0.565 nan 8.300 nan 0.000 0.513 9 G N 0.476 109.305 108.800 0.048 0.000 2.529 9 G HA2 -0.000 3.960 3.960 0.000 0.000 0.234 9 G HA3 -0.000 3.960 3.960 0.000 0.000 0.234 9 G C 1.344 176.204 174.900 -0.066 0.000 1.527 9 G CA -0.288 44.803 45.100 -0.015 0.000 1.062 9 G HN 0.084 nan 8.290 nan 0.000 0.558 10 R N -0.784 119.718 120.500 0.004 0.000 2.088 10 R HA -0.070 4.271 4.340 0.000 0.000 0.232 10 R C 2.502 178.831 176.300 0.050 0.000 1.136 10 R CA 0.977 57.101 56.100 0.040 0.000 0.926 10 R CB -1.151 29.197 30.300 0.079 0.000 0.837 10 R HN 0.402 nan 8.270 nan 0.000 0.429 11 I N 0.350 120.958 120.570 0.064 0.000 2.252 11 I HA -0.125 4.045 4.170 0.000 0.000 0.245 11 I C 2.464 178.620 176.117 0.064 0.000 1.102 11 I CA 1.512 62.865 61.300 0.089 0.000 1.385 11 I CB -1.813 36.261 38.000 0.123 0.000 1.064 11 I HN 0.266 nan 8.210 nan 0.000 0.414 12 G N 1.140 109.972 108.800 0.052 0.000 2.491 12 G HA2 -0.280 3.680 3.960 0.000 0.000 0.218 12 G HA3 -0.280 3.680 3.960 0.000 0.000 0.218 12 G C 1.865 176.758 174.900 -0.011 0.000 1.180 12 G CA 0.605 45.750 45.100 0.074 0.000 0.774 12 G HN 0.346 nan 8.290 nan 0.000 0.562 13 R N -0.142 120.211 120.500 -0.245 0.000 2.115 13 R HA -0.027 4.313 4.340 0.000 0.000 0.230 13 R C 2.744 179.066 176.300 0.036 0.000 1.111 13 R CA 1.158 57.068 56.100 -0.316 0.000 0.976 13 R CB -0.145 29.838 30.300 -0.528 0.000 0.870 13 R HN 0.357 nan 8.270 nan 0.000 0.445 14 Q N 0.263 120.092 119.800 0.048 0.000 2.123 14 Q HA -0.038 4.302 4.340 0.000 0.000 0.199 14 Q C 2.330 178.294 176.000 -0.060 0.000 0.966 14 Q CA 0.974 56.803 55.803 0.043 0.000 0.845 14 Q CB -0.410 28.314 28.738 -0.023 0.000 0.907 14 Q HN 0.182 nan 8.270 nan 0.000 0.439 15 V N 1.350 121.250 119.914 -0.022 0.000 2.261 15 V HA -0.247 3.873 4.120 0.000 0.000 0.246 15 V C 2.105 178.218 176.094 0.032 0.000 1.047 15 V CA 1.908 64.175 62.300 -0.054 0.000 1.015 15 V CB -0.836 30.984 31.823 -0.005 0.000 0.642 15 V HN 0.190 nan 8.190 nan 0.000 0.446 16 F N 1.313 121.293 119.950 0.050 0.000 2.087 16 F HA -0.268 4.259 4.527 -0.000 0.000 0.299 16 F C 2.593 178.508 175.800 0.192 0.000 1.100 16 F CA 2.057 60.145 58.000 0.147 0.000 1.226 16 F CB -0.328 38.818 39.000 0.243 0.000 0.983 16 F HN -0.032 nan 8.300 nan 0.000 0.479 17 R N 0.076 120.836 120.500 0.433 0.000 2.081 17 R HA -0.144 4.196 4.340 0.000 0.000 0.235 17 R C 2.259 178.658 176.300 0.165 0.000 1.131 17 R CA 2.025 58.384 56.100 0.432 0.000 0.960 17 R CB -0.528 30.051 30.300 0.465 0.000 0.856 17 R HN 0.382 nan 8.270 nan 0.000 0.436 18 I N 0.485 121.031 120.570 -0.041 0.000 2.233 18 I HA -0.257 3.913 4.170 0.000 0.000 0.243 18 I C 2.165 178.200 176.117 -0.137 0.000 1.093 18 I CA 1.129 62.331 61.300 -0.163 0.000 1.380 18 I CB -0.159 37.613 38.000 -0.380 0.000 1.067 18 I HN 0.109 nan 8.210 nan 0.000 0.413 19 L N -0.087 121.042 121.223 -0.156 0.000 2.017 19 L HA -0.275 4.065 4.340 0.000 0.000 0.208 19 L C 2.758 179.517 176.870 -0.186 0.000 1.073 19 L CA 1.781 56.518 54.840 -0.172 0.000 0.745 19 L CB -0.932 41.020 42.059 -0.178 0.000 0.894 19 L HN 0.372 nan 8.230 nan 0.000 0.432 20 H N 0.298 119.159 119.070 -0.349 0.000 2.353 20 H HA -0.192 4.364 4.556 0.000 0.000 0.298 20 H C 2.307 177.577 175.328 -0.097 0.000 1.103 20 H CA 2.000 57.885 56.048 -0.273 0.000 1.293 20 H CB -0.036 29.549 29.762 -0.294 0.000 1.372 20 H HN 0.365 nan 8.280 nan 0.000 0.501 21 S N -0.471 115.101 115.700 -0.213 0.000 2.489 21 S HA -0.015 4.455 4.470 0.000 0.000 0.228 21 S C 2.003 176.493 174.600 -0.183 0.000 0.995 21 S CA 0.561 58.624 58.200 -0.228 0.000 0.934 21 S CB 0.021 63.194 63.200 -0.045 0.000 0.771 21 S HN 0.460 nan 8.310 nan 0.000 0.522 22 R N 1.138 121.540 120.500 -0.163 0.000 2.210 22 R HA 0.368 4.708 4.340 0.000 0.000 0.203 22 R C 1.162 177.387 176.300 -0.124 0.000 1.010 22 R CA 0.536 56.559 56.100 -0.130 0.000 1.008 22 R CB 0.008 30.235 30.300 -0.123 0.000 0.923 22 R HN 0.564 nan 8.270 nan 0.000 0.469 26 E N 1.581 121.764 120.200 -0.027 0.000 2.092 26 E HA 0.697 5.047 4.350 0.000 0.000 0.271 26 E C -0.763 175.852 176.600 0.025 0.000 0.919 26 E CA -0.392 56.011 56.400 0.005 0.000 0.760 26 E CB 1.769 31.486 29.700 0.029 0.000 1.106 26 E HN 0.733 nan 8.360 nan 0.000 0.408 27 V N 1.257 121.193 119.914 0.037 0.000 2.649 27 V HA 0.586 4.706 4.120 0.000 0.000 0.292 27 V C 1.244 177.419 176.094 0.135 0.000 1.055 27 V CA 0.777 63.139 62.300 0.103 0.000 1.023 27 V CB 1.415 33.349 31.823 0.184 0.000 0.992 27 V HN 1.017 nan 8.190 nan 0.000 0.480 28 A N 4.268 127.168 122.820 0.133 0.000 2.312 28 A HA 0.615 4.935 4.320 0.000 0.000 0.215 28 A C -0.139 177.484 177.584 0.066 0.000 1.256 28 A CA 0.199 52.298 52.037 0.102 0.000 0.966 28 A CB 0.500 19.557 19.000 0.096 0.000 1.053 28 A HN 0.668 nan 8.150 nan 0.000 0.510 29 L N -0.511 120.780 121.223 0.112 0.000 2.556 29 L HA 0.709 5.049 4.340 0.000 0.000 0.257 29 L C -2.025 174.897 176.870 0.088 0.000 0.955 29 L CA -0.404 54.456 54.840 0.032 0.000 0.850 29 L CB 1.694 43.747 42.059 -0.010 0.000 1.398 29 L HN 0.142 nan 8.230 nan 0.000 0.412 30 I N 3.065 123.589 120.570 -0.077 0.000 2.582 30 I HA 0.520 4.690 4.170 0.000 0.000 0.292 30 I C -1.036 174.999 176.117 -0.137 0.000 1.066 30 I CA -0.605 60.631 61.300 -0.107 0.000 1.053 30 I CB 2.286 39.998 38.000 -0.479 0.000 1.241 30 I HN 0.727 nan 8.210 nan 0.000 0.421 31 N N 3.508 122.203 118.700 -0.008 0.000 2.240 31 N HA 0.529 5.269 4.740 0.000 0.000 0.302 31 N C -1.625 173.920 175.510 0.059 0.000 1.106 31 N CA -0.332 52.703 53.050 -0.024 0.000 0.778 31 N CB 2.331 40.807 38.487 -0.018 0.000 1.431 31 N HN 0.686 nan 8.380 nan 0.000 0.479 32 D N 1.205 121.627 120.400 0.036 0.000 3.103 32 D HA 0.301 4.941 4.640 0.000 0.000 0.337 32 D C -0.517 175.818 176.300 0.058 0.000 1.356 32 D CA -0.265 53.787 54.000 0.087 0.000 0.951 32 D CB 0.686 41.551 40.800 0.109 0.000 1.438 32 D HN 0.434 nan 8.370 nan 0.000 0.562 33 L N 0.644 121.903 121.223 0.059 0.000 2.857 33 L HA 0.248 4.588 4.340 0.000 0.000 0.249 33 L C 0.933 177.819 176.870 0.026 0.000 1.172 33 L CA 0.130 54.995 54.840 0.042 0.000 0.980 33 L CB 1.043 43.130 42.059 0.047 0.000 1.299 33 L HN 0.145 nan 8.230 nan 0.000 0.535 37 N N -0.307 118.358 118.700 -0.058 0.000 2.244 37 N HA -0.159 4.581 4.740 0.000 0.000 0.183 37 N C 1.374 176.601 175.510 -0.471 0.000 1.016 37 N CA 0.640 53.608 53.050 -0.137 0.000 0.866 37 N CB 0.065 38.599 38.487 0.078 0.000 0.980 37 N HN 0.358 nan 8.380 nan 0.000 0.430 38 K N 1.228 121.282 120.400 -0.577 0.000 1.978 38 K HA -0.141 4.179 4.320 0.000 0.000 0.214 38 K C 1.860 178.241 176.600 -0.365 0.000 1.049 38 K CA 1.787 57.587 56.287 -0.813 0.000 0.939 38 K CB -0.180 32.145 32.500 -0.291 0.000 0.721 38 K HN 0.001 nan 8.250 nan 0.000 0.441 39 T N 2.443 116.903 114.554 -0.156 0.000 2.653 39 T HA -0.200 4.150 4.350 0.000 0.000 0.268 39 T C 1.873 176.583 174.700 0.017 0.000 1.035 39 T CA 1.785 63.874 62.100 -0.018 0.000 1.154 39 T CB -0.290 68.582 68.868 0.007 0.000 0.862 39 T HN 0.183 nan 8.240 nan 0.000 0.441 40 L N 0.684 121.888 121.223 -0.032 0.000 1.989 40 L HA -0.158 4.182 4.340 0.000 0.000 0.211 40 L C 3.140 180.022 176.870 0.020 0.000 1.071 40 L CA 1.504 56.375 54.840 0.051 0.000 0.749 40 L CB -0.876 41.140 42.059 -0.071 0.000 0.890 40 L HN 0.275 nan 8.230 nan 0.000 0.431 41 A N -0.645 122.095 122.820 -0.134 0.000 1.908 41 A HA -0.317 4.003 4.320 0.000 0.000 0.218 41 A C 2.102 179.649 177.584 -0.062 0.000 1.181 41 A CA 2.165 54.117 52.037 -0.142 0.000 0.627 41 A CB -0.887 17.972 19.000 -0.235 0.000 0.818 41 A HN 0.535 nan 8.150 nan 0.000 0.445 42 H N -0.071 118.936 119.070 -0.104 0.000 2.293 42 H HA -0.021 4.535 4.556 -0.000 0.000 0.300 42 H C 1.736 177.095 175.328 0.052 0.000 1.082 42 H CA 2.093 58.144 56.048 0.005 0.000 1.308 42 H CB -0.345 29.439 29.762 0.037 0.000 1.375 42 H HN 0.355 nan 8.280 nan 0.000 0.495 43 L N -0.359 120.855 121.223 -0.016 0.000 2.191 43 L HA -0.126 4.214 4.340 0.000 0.000 0.212 43 L C 2.364 179.177 176.870 -0.095 0.000 1.103 43 L CA 0.740 55.544 54.840 -0.060 0.000 0.769 43 L CB -0.357 41.702 42.059 -0.000 0.000 0.908 43 L HN 0.310 nan 8.230 nan 0.000 0.438 44 L N 0.055 121.211 121.223 -0.113 0.000 2.072 44 L HA -0.161 4.179 4.340 0.000 0.000 0.205 44 L C 2.438 179.228 176.870 -0.134 0.000 1.079 44 L CA 1.766 56.506 54.840 -0.167 0.000 0.752 44 L CB -0.588 41.313 42.059 -0.264 0.000 0.906 44 L HN 0.099 nan 8.230 nan 0.000 0.436 45 K N -1.600 118.667 120.400 -0.222 0.000 2.097 45 K HA -0.125 4.196 4.320 0.000 0.000 0.205 45 K C -0.459 175.918 176.600 -0.372 0.000 1.050 45 K CA 0.962 57.062 56.287 -0.312 0.000 0.938 45 K CB -0.024 32.170 32.500 -0.510 0.000 0.718 45 K HN 0.294 nan 8.250 nan 0.000 0.442 46 Y N 0.478 120.724 120.300 -0.090 0.000 2.331 46 Y HA 0.299 4.849 4.550 0.000 0.000 0.334 46 Y C -0.844 175.034 175.900 -0.037 0.000 0.960 46 Y CA -1.519 56.541 58.100 -0.066 0.000 1.130 46 Y CB 1.622 39.974 38.460 -0.181 0.000 1.164 46 Y HN -0.063 nan 8.280 nan 0.000 0.458 47 D N 1.379 121.905 120.400 0.211 0.000 2.492 47 D HA 0.200 4.840 4.640 0.000 0.000 0.248 47 D C 0.113 176.494 176.300 0.135 0.000 1.101 47 D CA -0.130 53.957 54.000 0.145 0.000 0.840 47 D CB 1.883 42.780 40.800 0.161 0.000 1.209 47 D HN 0.584 nan 8.370 nan 0.000 0.524 48 S N 2.602 118.350 115.700 0.081 0.000 2.465 48 S HA -0.106 4.364 4.470 0.000 0.000 0.241 48 S C 1.670 176.211 174.600 -0.098 0.000 1.000 48 S CA 0.793 59.034 58.200 0.070 0.000 0.964 48 S CB 0.323 63.545 63.200 0.036 0.000 0.763 48 S HN 0.567 nan 8.310 nan 0.000 0.512 49 I N -1.561 118.830 120.570 -0.298 0.000 3.366 49 I HA 0.128 4.298 4.170 0.000 0.000 0.267 49 I C 0.989 176.489 176.117 -1.029 0.000 1.149 49 I CA 0.502 61.393 61.300 -0.681 0.000 1.436 49 I CB 0.104 37.659 38.000 -0.742 0.000 1.379 49 I HN 0.116 nan 8.210 nan 0.000 0.460 50 Y N 0.166 120.265 120.300 -0.335 0.000 2.466 50 Y HA 0.212 4.763 4.550 0.000 0.000 0.272 50 Y C 0.852 176.622 175.900 -0.217 0.000 1.169 50 Y CA -0.218 57.680 58.100 -0.336 0.000 1.285 50 Y CB -1.039 37.266 38.460 -0.257 0.000 1.078 50 Y HN 0.179 nan 8.280 nan 0.000 0.523 51 H N -1.341 117.743 119.070 0.024 0.000 1.452 51 H HA -0.291 4.265 4.556 -0.000 0.000 0.090 51 H C 0.707 176.094 175.328 0.098 0.000 1.710 51 H CA 0.280 56.357 56.048 0.048 0.000 1.901 51 H CB -0.723 29.043 29.762 0.007 0.000 2.257 51 H HN 0.184 nan 8.280 nan 0.000 0.961 52 R N 1.277 121.927 120.500 0.250 0.000 2.438 52 R HA 0.224 4.564 4.340 0.000 0.000 0.287 52 R C -0.676 175.688 176.300 0.106 0.000 1.077 52 R CA -0.357 55.839 56.100 0.161 0.000 1.034 52 R CB 0.242 30.621 30.300 0.131 0.000 0.993 52 R HN 0.303 nan 8.270 nan 0.000 0.459 53 F N 7.218 127.165 119.950 -0.005 0.000 2.541 53 F HA 0.186 4.713 4.527 -0.000 0.000 0.378 53 F C -1.661 174.150 175.800 0.019 0.000 1.068 53 F CA -1.954 56.055 58.000 0.016 0.000 1.199 53 F CB 0.781 39.764 39.000 -0.028 0.000 1.091 53 F HN 0.443 nan 8.300 nan 0.000 0.555 54 P HA 0.386 nan 4.420 nan 0.000 0.247 54 P C -0.399 176.763 177.300 -0.229 0.000 1.756 54 P CA 0.103 63.030 63.100 -0.288 0.000 1.117 54 P CB 0.331 31.882 31.700 -0.248 0.000 1.869 55 G N 0.893 109.747 108.800 0.090 0.000 2.339 55 G HA2 0.176 4.136 3.960 0.000 0.000 0.302 55 G HA3 0.176 4.136 3.960 0.000 0.000 0.302 55 G C -1.857 173.259 174.900 0.360 0.000 1.425 55 G CA -0.758 44.508 45.100 0.276 0.000 0.899 55 G HN 0.235 nan 8.290 nan 0.000 0.619 56 E N -0.641 119.710 120.200 0.251 0.000 2.259 56 E HA 0.581 4.931 4.350 0.000 0.000 0.281 56 E C -0.104 176.573 176.600 0.129 0.000 1.027 56 E CA -0.154 56.348 56.400 0.170 0.000 0.838 56 E CB 1.513 31.290 29.700 0.127 0.000 1.066 56 E HN 0.553 nan 8.360 nan 0.000 0.401 57 V N 2.945 122.897 119.914 0.063 0.000 2.604 57 V HA 0.930 5.050 4.120 0.000 0.000 0.305 57 V C -0.023 176.135 176.094 0.106 0.000 1.043 57 V CA -0.324 61.975 62.300 -0.002 0.000 0.888 57 V CB 1.245 32.965 31.823 -0.172 0.000 0.995 57 V HN 0.842 nan 8.190 nan 0.000 0.429 58 A N 3.694 126.636 122.820 0.204 0.000 2.534 58 A HA 1.083 5.403 4.320 0.000 0.000 0.300 58 A C -1.571 176.324 177.584 0.518 0.000 1.223 58 A CA -0.520 51.723 52.037 0.343 0.000 0.666 58 A CB 2.109 21.265 19.000 0.259 0.000 1.316 58 A HN 1.938 nan 8.150 nan 0.000 0.468 59 Y N -1.198 119.279 120.300 0.294 0.000 2.721 59 Y HA 0.563 5.113 4.550 0.000 0.000 0.357 59 Y C -1.606 174.452 175.900 0.264 0.000 1.183 59 Y CA -0.976 57.262 58.100 0.230 0.000 1.231 59 Y CB 0.230 38.724 38.460 0.057 0.000 1.390 59 Y HN 0.901 nan 8.280 nan 0.000 0.488 60 D N -0.024 120.472 120.400 0.160 0.000 2.689 60 D HA 0.392 5.032 4.640 0.000 0.000 0.255 60 D C 0.147 176.528 176.300 0.135 0.000 1.113 60 D CA -0.016 53.987 54.000 0.004 0.000 1.115 60 D CB 0.384 41.250 40.800 0.109 0.000 1.334 60 D HN 0.926 nan 8.370 nan 0.000 0.621 61 D N -1.110 119.351 120.400 0.102 0.000 2.346 61 D HA 0.034 4.674 4.640 0.000 0.000 0.248 61 D C 0.875 177.254 176.300 0.132 0.000 1.173 61 D CA 0.491 54.570 54.000 0.131 0.000 0.878 61 D CB -0.204 40.645 40.800 0.082 0.000 0.919 61 D HN 0.257 nan 8.370 nan 0.000 0.513 62 Q N -1.941 117.974 119.800 0.191 0.000 2.497 62 Q HA 0.164 4.504 4.340 0.000 0.000 0.201 62 Q C -0.467 175.642 176.000 0.182 0.000 0.724 62 Q CA 0.356 56.299 55.803 0.233 0.000 0.923 62 Q CB 0.993 30.013 28.738 0.471 0.000 1.302 62 Q HN 0.578 nan 8.270 nan 0.000 0.484 63 Y N 0.054 120.271 120.300 -0.139 0.000 2.659 63 Y HA 0.606 5.156 4.550 -0.000 0.000 0.333 63 Y C -0.053 175.574 175.900 -0.456 0.000 1.064 63 Y CA -1.168 56.736 58.100 -0.327 0.000 1.141 63 Y CB 0.960 39.122 38.460 -0.497 0.000 1.316 63 Y HN -0.116 nan 8.280 nan 0.000 0.509 64 L N 1.260 122.284 121.223 -0.331 0.000 2.346 64 L HA 0.450 4.790 4.340 0.000 0.000 0.274 64 L C -1.607 174.991 176.870 -0.453 0.000 1.007 64 L CA -0.978 53.684 54.840 -0.296 0.000 0.818 64 L CB 1.624 43.543 42.059 -0.233 0.000 1.284 64 L HN 0.564 nan 8.230 nan 0.000 0.424 65 Y N 2.077 122.428 120.300 0.086 0.000 2.587 65 Y HA 0.371 4.921 4.550 0.000 0.000 0.328 65 Y C -0.036 175.895 175.900 0.052 0.000 0.980 65 Y CA -0.757 57.389 58.100 0.077 0.000 1.272 65 Y CB 1.290 39.783 38.460 0.056 0.000 1.094 65 Y HN 0.131 nan 8.280 nan 0.000 0.503 66 V N 3.503 123.504 119.914 0.145 0.000 2.383 66 V HA 0.156 4.276 4.120 0.000 0.000 0.275 66 V C 0.119 176.340 176.094 0.212 0.000 1.036 66 V CA -0.780 61.583 62.300 0.105 0.000 0.889 66 V CB 1.135 33.003 31.823 0.075 0.000 0.985 66 V HN 0.780 nan 8.190 nan 0.000 0.459 67 D N 4.365 124.899 120.400 0.223 0.000 2.811 67 D HA -0.227 4.413 4.640 0.000 0.000 0.231 67 D C 1.381 177.800 176.300 0.198 0.000 1.157 67 D CA 1.723 55.863 54.000 0.234 0.000 0.716 67 D CB -1.056 39.934 40.800 0.316 0.000 1.077 67 D HN 1.328 nan 8.370 nan 0.000 0.428 68 G N -0.555 108.365 108.800 0.200 0.000 2.284 68 G HA2 -0.369 3.591 3.960 0.000 0.000 0.247 68 G HA3 -0.369 3.591 3.960 0.000 0.000 0.247 68 G C 0.234 175.280 174.900 0.244 0.000 1.012 68 G CA 0.546 45.755 45.100 0.182 0.000 0.618 68 G HN 0.464 nan 8.290 nan 0.000 0.521 69 K N 1.710 122.252 120.400 0.237 0.000 2.338 69 K HA 0.602 4.922 4.320 0.000 0.000 0.290 69 K C 0.657 177.403 176.600 0.244 0.000 1.069 69 K CA 0.257 56.679 56.287 0.225 0.000 0.941 69 K CB 1.293 33.915 32.500 0.204 0.000 1.023 69 K HN 0.645 nan 8.250 nan 0.000 0.477 70 A N 4.499 127.483 122.820 0.273 0.000 2.483 70 A HA 0.299 4.619 4.320 0.000 0.000 0.238 70 A C 0.030 177.710 177.584 0.159 0.000 1.070 70 A CA -0.140 52.003 52.037 0.177 0.000 0.770 70 A CB 0.031 19.219 19.000 0.314 0.000 1.008 70 A HN 0.788 nan 8.150 nan 0.000 0.497 71 I N 2.342 122.938 120.570 0.044 0.000 2.500 71 I HA 0.251 4.421 4.170 0.000 0.000 0.286 71 I C 0.278 176.292 176.117 -0.172 0.000 1.063 71 I CA -0.834 60.464 61.300 -0.003 0.000 1.062 71 I CB 1.479 39.499 38.000 0.034 0.000 1.223 71 I HN 0.640 nan 8.210 nan 0.000 0.435 72 R N 3.629 123.955 120.500 -0.290 0.000 2.758 72 R HA 0.506 4.846 4.340 0.000 0.000 0.263 72 R C -0.501 175.599 176.300 -0.334 0.000 1.010 72 R CA 0.139 55.934 56.100 -0.509 0.000 1.114 72 R CB 0.836 30.882 30.300 -0.423 0.000 0.985 72 R HN 0.768 nan 8.270 nan 0.000 0.439 73 A N 1.757 124.381 122.820 -0.328 0.000 2.437 73 A HA 0.515 4.835 4.320 0.000 0.000 0.293 73 A C -0.564 176.889 177.584 -0.218 0.000 1.038 73 A CA -0.574 51.301 52.037 -0.270 0.000 0.708 73 A CB 1.419 20.256 19.000 -0.272 0.000 1.251 73 A HN 0.736 nan 8.150 nan 0.000 0.409 74 T N -1.228 113.206 114.554 -0.200 0.000 2.888 74 T HA 0.820 5.170 4.350 0.000 0.000 0.288 74 T C -0.041 174.595 174.700 -0.107 0.000 1.063 74 T CA -0.163 61.842 62.100 -0.158 0.000 1.010 74 T CB 2.011 70.762 68.868 -0.194 0.000 1.214 74 T HN 1.845 nan 8.240 nan 0.000 0.533 75 A N 1.081 123.854 122.820 -0.079 0.000 3.253 75 A HA 0.614 4.934 4.320 0.000 0.000 0.290 75 A C -0.341 177.224 177.584 -0.031 0.000 0.950 75 A CA -0.584 51.429 52.037 -0.039 0.000 0.986 75 A CB -0.150 18.834 19.000 -0.026 0.000 1.104 75 A HN 0.717 nan 8.150 nan 0.000 0.481 76 V N 0.759 120.649 119.914 -0.040 0.000 2.350 76 V HA 0.501 4.621 4.120 0.000 0.000 0.276 76 V C 1.410 177.517 176.094 0.022 0.000 1.028 76 V CA 0.195 62.475 62.300 -0.034 0.000 0.860 76 V CB 0.602 32.370 31.823 -0.091 0.000 0.990 76 V HN 0.675 nan 8.190 nan 0.000 0.453 77 K N 2.569 122.991 120.400 0.038 0.000 2.288 77 K HA -0.045 4.275 4.320 0.000 0.000 0.201 77 K C 0.731 177.407 176.600 0.126 0.000 1.048 77 K CA 1.283 57.626 56.287 0.093 0.000 0.956 77 K CB -0.045 32.498 32.500 0.073 0.000 0.746 77 K HN 0.725 nan 8.250 nan 0.000 0.461 78 D N -0.407 120.015 120.400 0.037 0.000 2.392 78 D HA 0.251 4.891 4.640 0.000 0.000 0.228 78 D C -2.197 174.026 176.300 -0.129 0.000 1.074 78 D CA -2.351 51.633 54.000 -0.027 0.000 0.838 78 D CB 1.918 42.694 40.800 -0.039 0.000 1.067 78 D HN -0.107 nan 8.370 nan 0.000 0.511 79 P HA -0.184 nan 4.420 nan 0.000 0.218 79 P C 1.219 178.314 177.300 -0.342 0.000 1.146 79 P CA 1.770 64.614 63.100 -0.426 0.000 0.813 79 P CB 0.307 31.463 31.700 -0.906 0.000 0.778 80 K N 0.501 120.748 120.400 -0.255 0.000 2.057 80 K HA -0.173 4.147 4.320 0.000 0.000 0.207 80 K C 1.756 178.278 176.600 -0.130 0.000 1.049 80 K CA 1.678 57.868 56.287 -0.162 0.000 0.931 80 K CB -1.654 30.774 32.500 -0.119 0.000 0.714 80 K HN 0.333 nan 8.250 nan 0.000 0.440 81 E N -0.345 119.775 120.200 -0.134 0.000 2.463 81 E HA 0.198 4.548 4.350 0.000 0.000 0.191 81 E C -0.489 175.996 176.600 -0.191 0.000 1.083 81 E CA -0.349 55.974 56.400 -0.129 0.000 0.872 81 E CB -0.207 29.435 29.700 -0.097 0.000 0.966 81 E HN 0.586 nan 8.360 nan 0.000 0.491 82 I N 1.651 122.058 120.570 -0.272 0.000 2.325 82 I HA 0.138 4.308 4.170 0.000 0.000 0.291 82 I C -2.041 173.721 176.117 -0.592 0.000 1.019 82 I CA -2.429 58.561 61.300 -0.517 0.000 1.302 82 I CB 1.212 38.749 38.000 -0.772 0.000 1.401 82 I HN -0.276 nan 8.210 nan 0.000 0.485 83 P HA -0.027 nan 4.420 nan 0.000 0.246 83 P C 0.137 177.289 177.300 -0.246 0.000 1.675 83 P CA 0.388 63.307 63.100 -0.302 0.000 0.908 83 P CB -0.293 31.258 31.700 -0.247 0.000 1.890 84 W N 0.814 122.114 121.300 0.001 0.000 2.354 84 W HA -0.164 4.496 4.660 -0.000 0.000 0.315 84 W C 2.474 178.996 176.519 0.005 0.000 1.206 84 W CA 0.840 58.194 57.345 0.015 0.000 1.290 84 W CB -1.090 28.397 29.460 0.044 0.000 1.152 84 W HN 0.087 nan 8.180 nan 0.000 0.489 85 A N 0.487 123.440 122.820 0.221 0.000 1.865 85 A HA -0.289 4.032 4.320 0.000 0.000 0.217 85 A C 1.810 179.437 177.584 0.072 0.000 1.191 85 A CA 2.061 54.172 52.037 0.123 0.000 0.623 85 A CB -1.128 17.923 19.000 0.085 0.000 0.826 85 A HN 0.396 nan 8.150 nan 0.000 0.444 86 E N -0.671 119.549 120.200 0.033 0.000 2.219 86 E HA -0.157 4.193 4.350 0.000 0.000 0.198 86 E C 1.732 178.338 176.600 0.010 0.000 0.998 86 E CA 1.078 57.480 56.400 0.004 0.000 0.818 86 E CB -0.178 29.502 29.700 -0.034 0.000 0.741 86 E HN 0.600 nan 8.360 nan 0.000 0.477 87 A N -0.867 121.968 122.820 0.026 0.000 2.267 87 A HA 0.349 4.669 4.320 0.000 0.000 0.213 87 A C 1.506 179.131 177.584 0.069 0.000 1.192 87 A CA 0.696 52.752 52.037 0.032 0.000 0.851 87 A CB 0.211 19.219 19.000 0.015 0.000 0.881 87 A HN 0.358 nan 8.150 nan 0.000 0.494 88 G N -1.014 107.837 108.800 0.085 0.000 2.132 88 G HA2 -0.159 3.801 3.960 0.000 0.000 0.228 88 G HA3 -0.159 3.801 3.960 0.000 0.000 0.228 88 G C 0.013 174.973 174.900 0.099 0.000 1.000 88 G CA 0.053 45.201 45.100 0.081 0.000 0.693 88 G HN 0.738 nan 8.290 nan 0.000 0.515 89 V N 1.013 121.020 119.914 0.155 0.000 2.389 89 V HA 0.552 4.672 4.120 0.000 0.000 0.264 89 V C 1.635 177.785 176.094 0.093 0.000 1.049 89 V CA 0.918 63.320 62.300 0.170 0.000 0.932 89 V CB 0.846 32.903 31.823 0.390 0.000 1.011 89 V HN 0.498 nan 8.190 nan 0.000 0.475 90 G N 4.471 113.290 108.800 0.030 0.000 2.524 90 G HA2 0.042 4.002 3.960 0.000 0.000 0.210 90 G HA3 0.042 4.002 3.960 0.000 0.000 0.210 90 G C 0.483 175.344 174.900 -0.065 0.000 1.187 90 G CA 0.227 45.327 45.100 -0.000 0.000 0.825 90 G HN 0.525 nan 8.290 nan 0.000 0.558 91 V N 1.999 121.860 119.914 -0.088 0.000 2.334 91 V HA 0.391 4.511 4.120 0.000 0.000 0.267 91 V C -0.182 175.750 176.094 -0.270 0.000 1.040 91 V CA -0.723 61.490 62.300 -0.145 0.000 0.866 91 V CB 1.250 33.015 31.823 -0.098 0.000 1.019 91 V HN 0.007 nan 8.190 nan 0.000 0.468 92 V N 6.781 126.433 119.914 -0.436 0.000 2.465 92 V HA 0.392 4.512 4.120 0.000 0.000 0.279 92 V C 0.168 176.011 176.094 -0.419 0.000 1.045 92 V CA -0.268 61.614 62.300 -0.697 0.000 0.938 92 V CB 1.695 32.854 31.823 -1.106 0.000 0.986 92 V HN 0.682 nan 8.190 nan 0.000 0.467 93 I N 4.348 124.743 120.570 -0.291 0.000 2.306 93 I HA 0.274 4.444 4.170 0.000 0.000 0.288 93 I C 0.135 176.190 176.117 -0.104 0.000 1.036 93 I CA -0.368 60.848 61.300 -0.141 0.000 1.221 93 I CB 1.268 39.240 38.000 -0.046 0.000 1.385 93 I HN 0.620 nan 8.210 nan 0.000 0.472 94 E N 5.501 125.639 120.200 -0.104 0.000 1.936 94 E HA 0.163 4.513 4.350 0.000 0.000 0.267 94 E C -0.131 176.508 176.600 0.066 0.000 1.076 94 E CA -0.340 56.045 56.400 -0.025 0.000 0.870 94 E CB 0.426 30.099 29.700 -0.044 0.000 1.093 94 E HN 0.521 nan 8.360 nan 0.000 0.411 95 S N 1.621 117.379 115.700 0.098 0.000 2.661 95 S HA 0.051 4.521 4.470 0.000 0.000 0.245 95 S C 1.012 175.668 174.600 0.094 0.000 1.117 95 S CA -0.044 58.216 58.200 0.099 0.000 1.091 95 S CB 0.063 63.329 63.200 0.110 0.000 0.887 95 S HN 0.498 nan 8.310 nan 0.000 0.491 96 T N -2.206 112.403 114.554 0.092 0.000 3.054 96 T HA 0.363 4.713 4.350 0.000 0.000 0.259 96 T C 1.732 176.408 174.700 -0.041 0.000 1.092 96 T CA 0.818 62.942 62.100 0.040 0.000 1.121 96 T CB -0.615 68.275 68.868 0.036 0.000 0.912 96 T HN 1.277 nan 8.240 nan 0.000 0.489 97 G N 0.789 109.569 108.800 -0.034 0.000 2.160 97 G HA2 -0.269 3.691 3.960 0.000 0.000 0.251 97 G HA3 -0.269 3.691 3.960 0.000 0.000 0.251 97 G C 0.738 175.562 174.900 -0.127 0.000 1.008 97 G CA 0.698 45.768 45.100 -0.050 0.000 0.724 97 G HN 1.449 nan 8.290 nan 0.000 0.514 98 V N -4.824 114.919 119.914 -0.286 0.000 3.562 98 V HA 0.592 4.712 4.120 0.000 0.000 0.270 98 V C 0.878 176.694 176.094 -0.463 0.000 1.418 98 V CA 0.273 62.301 62.300 -0.453 0.000 1.033 98 V CB -0.143 31.257 31.823 -0.705 0.000 0.820 98 V HN 0.265 nan 8.190 nan 0.000 0.441 99 F N 2.970 122.967 119.950 0.079 0.000 2.550 99 F HA 0.503 5.030 4.527 0.000 0.000 0.312 99 F C 1.574 177.417 175.800 0.072 0.000 1.256 99 F CA -0.374 57.680 58.000 0.091 0.000 1.182 99 F CB -0.008 39.082 39.000 0.150 0.000 1.383 99 F HN 0.145 nan 8.300 nan 0.000 0.541 100 T N -4.462 110.183 114.554 0.152 0.000 3.031 100 T HA 0.112 4.462 4.350 0.000 0.000 0.254 100 T C 0.814 175.574 174.700 0.101 0.000 1.060 100 T CA 0.596 62.759 62.100 0.104 0.000 1.135 100 T CB -0.757 68.143 68.868 0.052 0.000 0.896 100 T HN 0.349 nan 8.240 nan 0.000 0.472 101 D N 1.132 121.597 120.400 0.107 0.000 2.371 101 D HA 0.622 5.262 4.640 0.000 0.000 0.256 101 D C 1.355 177.720 176.300 0.108 0.000 1.193 101 D CA 0.101 54.156 54.000 0.090 0.000 0.881 101 D CB 0.265 41.117 40.800 0.086 0.000 1.143 101 D HN 0.465 nan 8.370 nan 0.000 0.473 102 A N 1.799 124.672 122.820 0.088 0.000 2.259 102 A HA -0.051 4.269 4.320 0.000 0.000 0.212 102 A C 1.806 179.440 177.584 0.083 0.000 1.178 102 A CA 1.488 53.579 52.037 0.090 0.000 0.734 102 A CB -0.090 18.957 19.000 0.078 0.000 0.774 102 A HN 0.717 nan 8.150 nan 0.000 0.481 103 D N 0.165 120.612 120.400 0.078 0.000 2.075 103 D HA -0.104 4.536 4.640 0.000 0.000 0.196 103 D C 1.911 178.246 176.300 0.060 0.000 0.985 103 D CA 1.387 55.425 54.000 0.062 0.000 0.834 103 D CB -0.098 40.737 40.800 0.058 0.000 0.987 103 D HN 0.389 nan 8.370 nan 0.000 0.452 104 K N 0.469 120.924 120.400 0.090 0.000 2.057 104 K HA -0.003 4.317 4.320 0.000 0.000 0.207 104 K C 2.058 178.670 176.600 0.019 0.000 1.049 104 K CA 1.137 57.467 56.287 0.070 0.000 0.931 104 K CB -0.249 32.391 32.500 0.233 0.000 0.714 104 K HN 0.071 nan 8.250 nan 0.000 0.440 105 A N 1.698 124.595 122.820 0.127 0.000 1.948 105 A HA -0.292 4.028 4.320 0.000 0.000 0.220 105 A C 2.317 179.977 177.584 0.127 0.000 1.177 105 A CA 2.645 54.782 52.037 0.167 0.000 0.636 105 A CB -1.093 18.009 19.000 0.170 0.000 0.815 105 A HN 0.360 nan 8.150 nan 0.000 0.449 106 K N -0.609 119.832 120.400 0.068 0.000 2.218 106 K HA 0.003 4.323 4.320 0.000 0.000 0.205 106 K C 2.309 178.912 176.600 0.005 0.000 1.046 106 K CA 2.193 58.507 56.287 0.044 0.000 0.933 106 K CB -1.597 30.922 32.500 0.032 0.000 0.728 106 K HN 1.141 nan 8.250 nan 0.000 0.454 107 A N 1.060 123.838 122.820 -0.069 0.000 1.927 107 A HA -0.288 4.032 4.320 0.000 0.000 0.220 107 A C 2.142 179.636 177.584 -0.151 0.000 1.185 107 A CA 1.784 53.724 52.037 -0.161 0.000 0.639 107 A CB -0.880 17.935 19.000 -0.308 0.000 0.820 107 A HN 0.813 nan 8.150 nan 0.000 0.451 108 H N -0.685 118.400 119.070 0.024 0.000 2.541 108 H HA -0.026 4.530 4.556 -0.000 0.000 0.289 108 H C 1.843 177.195 175.328 0.040 0.000 1.054 108 H CA 1.357 57.458 56.048 0.089 0.000 1.250 108 H CB -0.161 29.510 29.762 -0.152 0.000 1.369 108 H HN 0.472 nan 8.280 nan 0.000 0.578 109 L N 0.142 121.409 121.223 0.073 0.000 2.095 109 L HA -0.076 4.264 4.340 0.000 0.000 0.204 109 L C 2.488 179.382 176.870 0.040 0.000 1.080 109 L CA 0.760 55.623 54.840 0.038 0.000 0.759 109 L CB -0.159 41.905 42.059 0.008 0.000 0.914 109 L HN 0.155 nan 8.230 nan 0.000 0.439 110 E N 0.306 120.522 120.200 0.026 0.000 2.051 110 E HA -0.181 4.169 4.350 0.000 0.000 0.192 110 E C 2.132 178.761 176.600 0.047 0.000 0.991 110 E CA 1.096 57.506 56.400 0.016 0.000 0.799 110 E CB -0.289 29.404 29.700 -0.012 0.000 0.748 110 E HN 0.529 nan 8.360 nan 0.000 0.449 111 G N -0.310 108.549 108.800 0.098 0.000 2.527 111 G HA2 -0.119 3.841 3.960 0.000 0.000 0.219 111 G HA3 -0.119 3.841 3.960 0.000 0.000 0.219 111 G C 1.032 176.051 174.900 0.198 0.000 1.117 111 G CA 0.856 46.049 45.100 0.154 0.000 0.759 111 G HN 0.477 nan 8.290 nan 0.000 0.556 112 G N -2.211 106.689 108.800 0.167 0.000 2.205 112 G HA2 0.239 4.199 3.960 0.000 0.000 0.180 112 G HA3 0.239 4.199 3.960 0.000 0.000 0.180 112 G C 0.304 175.275 174.900 0.117 0.000 1.004 112 G CA 0.156 45.336 45.100 0.132 0.000 0.670 112 G HN 1.230 nan 8.290 nan 0.000 0.496 113 A N 0.003 122.882 122.820 0.100 0.000 2.316 113 A HA 0.810 5.130 4.320 0.000 0.000 0.284 113 A C 1.043 178.619 177.584 -0.014 0.000 1.115 113 A CA 0.503 52.536 52.037 -0.006 0.000 0.812 113 A CB 0.759 19.648 19.000 -0.185 0.000 1.064 113 A HN 0.244 nan 8.150 nan 0.000 0.489 114 K N 0.213 120.604 120.400 -0.015 0.000 2.242 114 K HA 0.104 4.424 4.320 0.000 0.000 0.200 114 K C -0.186 176.447 176.600 0.055 0.000 1.050 114 K CA 0.832 57.121 56.287 0.003 0.000 0.981 114 K CB 0.161 32.676 32.500 0.024 0.000 0.795 114 K HN 0.469 nan 8.250 nan 0.000 0.477 115 K N 1.221 121.638 120.400 0.028 0.000 2.482 115 K HA 0.363 4.683 4.320 0.000 0.000 0.251 115 K C -1.170 175.400 176.600 -0.051 0.000 0.936 115 K CA -0.598 55.721 56.287 0.054 0.000 0.791 115 K CB 2.709 35.248 32.500 0.065 0.000 1.213 115 K HN -0.235 nan 8.250 nan 0.000 0.428 116 V N 4.025 123.918 119.914 -0.035 0.000 2.513 116 V HA 0.513 4.633 4.120 0.000 0.000 0.299 116 V C -0.115 175.935 176.094 -0.073 0.000 1.035 116 V CA -0.831 61.405 62.300 -0.106 0.000 0.889 116 V CB 1.723 33.512 31.823 -0.056 0.000 0.988 116 V HN 0.596 nan 8.190 nan 0.000 0.440 117 I N 5.814 126.320 120.570 -0.107 0.000 2.420 117 I HA 0.427 4.597 4.170 0.000 0.000 0.282 117 I C -0.392 175.700 176.117 -0.041 0.000 1.019 117 I CA -0.259 60.996 61.300 -0.075 0.000 1.130 117 I CB 1.383 39.322 38.000 -0.102 0.000 1.262 117 I HN 0.419 nan 8.210 nan 0.000 0.454 118 I N 5.576 126.146 120.570 -0.001 0.000 2.396 118 I HA 0.092 4.262 4.170 0.000 0.000 0.289 118 I C 0.911 177.070 176.117 0.069 0.000 1.056 118 I CA -0.094 61.230 61.300 0.039 0.000 1.365 118 I CB 1.044 39.078 38.000 0.057 0.000 1.407 118 I HN 0.580 nan 8.210 nan 0.000 0.509 119 T N 3.116 117.735 114.554 0.109 0.000 3.389 119 T HA 0.704 5.054 4.350 0.000 0.000 0.238 119 T C -0.053 174.762 174.700 0.192 0.000 1.178 119 T CA -0.544 61.699 62.100 0.237 0.000 1.117 119 T CB -0.161 68.873 68.868 0.276 0.000 1.177 119 T HN 0.752 nan 8.240 nan 0.000 0.653 120 A N 1.412 124.311 122.820 0.133 0.000 2.515 120 A HA 0.777 5.097 4.320 0.000 0.000 0.292 120 A C -3.219 174.399 177.584 0.055 0.000 1.065 120 A CA -1.542 50.528 52.037 0.054 0.000 0.641 120 A CB 0.301 19.316 19.000 0.025 0.000 1.306 120 A HN 0.294 nan 8.150 nan 0.000 0.441 121 P HA 0.481 nan 4.420 nan 0.000 0.275 121 P C -1.029 176.288 177.300 0.029 0.000 1.266 121 P CA -0.185 62.930 63.100 0.025 0.000 0.793 121 P CB 0.514 32.217 31.700 0.005 0.000 1.074 122 K N 0.212 120.638 120.400 0.043 0.000 2.619 122 K HA 0.482 4.802 4.320 0.000 0.000 0.251 122 K C -0.040 176.587 176.600 0.045 0.000 0.987 122 K CA -0.249 56.061 56.287 0.038 0.000 0.844 122 K CB 0.372 32.894 32.500 0.037 0.000 1.237 122 K HN 0.644 nan 8.250 nan 0.000 0.447 123 G N 2.748 111.573 108.800 0.040 0.000 2.136 123 G HA2 -0.247 3.713 3.960 0.000 0.000 0.242 123 G HA3 -0.247 3.713 3.960 0.000 0.000 0.242 123 G C -0.094 174.838 174.900 0.053 0.000 0.989 123 G CA 0.589 45.716 45.100 0.045 0.000 0.682 123 G HN 0.730 nan 8.290 nan 0.000 0.522 124 E N 0.612 120.842 120.200 0.050 0.000 2.392 124 E HA 0.248 4.598 4.350 0.000 0.000 0.256 124 E C 0.512 177.149 176.600 0.062 0.000 1.145 124 E CA 0.198 56.631 56.400 0.055 0.000 0.929 124 E CB 0.660 30.384 29.700 0.040 0.000 0.998 124 E HN 0.112 nan 8.360 nan 0.000 0.442 125 D N 0.938 121.388 120.400 0.083 0.000 2.077 125 D HA 0.115 4.755 4.640 0.000 0.000 0.196 125 D C 0.655 176.996 176.300 0.069 0.000 0.986 125 D CA 1.088 55.163 54.000 0.126 0.000 0.829 125 D CB 0.210 41.121 40.800 0.184 0.000 0.983 125 D HN 0.434 nan 8.370 nan 0.000 0.453 126 I N -0.883 119.668 120.570 -0.031 0.000 2.969 126 I HA 0.180 4.350 4.170 0.000 0.000 0.307 126 I C -1.166 174.898 176.117 -0.088 0.000 1.149 126 I CA -0.413 60.791 61.300 -0.160 0.000 1.008 126 I CB 2.580 40.259 38.000 -0.534 0.000 1.232 126 I HN -0.268 nan 8.210 nan 0.000 0.435 127 T N 6.304 120.812 114.554 -0.076 0.000 2.809 127 T HA 0.555 4.905 4.350 0.000 0.000 0.296 127 T C -0.372 174.301 174.700 -0.044 0.000 1.015 127 T CA -0.234 61.842 62.100 -0.040 0.000 0.954 127 T CB 0.406 69.266 68.868 -0.014 0.000 0.950 127 T HN 0.210 nan 8.240 nan 0.000 0.450 128 I N 2.931 123.474 120.570 -0.046 0.000 2.493 128 I HA 0.559 4.729 4.170 0.000 0.000 0.298 128 I C -0.514 175.589 176.117 -0.024 0.000 0.998 128 I CA -1.112 60.167 61.300 -0.034 0.000 1.137 128 I CB 2.122 40.090 38.000 -0.053 0.000 1.310 128 I HN 0.216 nan 8.210 nan 0.000 0.445 129 V N 6.597 126.513 119.914 0.002 0.000 2.419 129 V HA 0.282 4.402 4.120 0.000 0.000 0.287 129 V C 0.310 176.420 176.094 0.027 0.000 1.017 129 V CA -0.732 61.568 62.300 0.001 0.000 0.844 129 V CB 1.620 33.454 31.823 0.019 0.000 1.011 129 V HN 0.618 nan 8.190 nan 0.000 0.429 130 M N 2.803 122.382 119.600 -0.035 0.000 2.247 130 M HA 0.170 4.650 4.480 0.000 0.000 0.318 130 M C 1.672 177.984 176.300 0.021 0.000 1.054 130 M CA 1.637 56.887 55.300 -0.082 0.000 1.117 130 M CB -0.554 31.911 32.600 -0.225 0.000 1.515 130 M HN 0.998 nan 8.290 nan 0.000 0.442 131 G N 1.349 110.202 108.800 0.088 0.000 2.328 131 G HA2 -0.244 3.716 3.960 0.000 0.000 0.256 131 G HA3 -0.244 3.716 3.960 0.000 0.000 0.256 131 G C 0.726 175.735 174.900 0.182 0.000 1.014 131 G CA 0.568 45.764 45.100 0.161 0.000 0.620 131 G HN 0.539 nan 8.290 nan 0.000 0.530 132 V N 0.949 120.963 119.914 0.166 0.000 2.743 132 V HA 0.227 4.347 4.120 0.000 0.000 0.237 132 V C 1.288 177.396 176.094 0.024 0.000 1.113 132 V CA 1.783 64.128 62.300 0.074 0.000 1.141 132 V CB 0.264 32.116 31.823 0.049 0.000 0.873 132 V HN 0.776 nan 8.190 nan 0.000 0.486 133 N N 0.018 118.739 118.700 0.034 0.000 2.598 133 N HA 0.018 4.758 4.740 0.000 0.000 0.295 133 N C 0.837 176.328 175.510 -0.031 0.000 1.729 133 N CA -0.194 52.834 53.050 -0.036 0.000 0.877 133 N CB -0.483 37.994 38.487 -0.017 0.000 1.405 133 N HN 0.676 nan 8.380 nan 0.000 0.491 134 H N -1.926 117.137 119.070 -0.011 0.000 2.525 134 H HA 0.185 4.741 4.556 -0.000 0.000 0.275 134 H C 1.217 176.572 175.328 0.045 0.000 0.984 134 H CA 0.964 57.010 56.048 -0.003 0.000 1.264 134 H CB -0.271 29.471 29.762 -0.034 0.000 1.432 134 H HN 0.385 nan 8.280 nan 0.000 0.549 135 E N 1.963 121.861 120.200 -0.502 0.000 2.401 135 E HA 0.126 4.476 4.350 0.000 0.000 0.199 135 E C 2.101 178.663 176.600 -0.062 0.000 1.023 135 E CA 0.963 57.211 56.400 -0.253 0.000 0.859 135 E CB -0.563 28.965 29.700 -0.287 0.000 0.780 135 E HN 0.751 nan 8.360 nan 0.000 0.523 136 A N -0.973 121.828 122.820 -0.032 0.000 2.275 136 A HA 0.416 4.736 4.320 0.000 0.000 0.212 136 A C 1.068 178.715 177.584 0.106 0.000 1.201 136 A CA 0.213 52.264 52.037 0.023 0.000 0.843 136 A CB -0.393 18.603 19.000 -0.008 0.000 0.873 136 A HN 0.609 nan 8.150 nan 0.000 0.492 137 Y N 0.936 121.240 120.300 0.007 0.000 2.219 137 Y HA 0.387 4.937 4.550 0.000 0.000 0.375 137 Y C -1.563 174.457 175.900 0.200 0.000 1.333 137 Y CA -0.816 57.328 58.100 0.074 0.000 1.799 137 Y CB 0.486 38.966 38.460 0.034 0.000 1.611 137 Y HN 0.043 nan 8.280 nan 0.000 0.635 138 P HA 0.244 nan 4.420 nan 0.000 0.256 138 P C 1.025 178.150 177.300 -0.292 0.000 1.054 138 P CA 1.681 64.474 63.100 -0.512 0.000 1.117 138 P CB 0.223 31.783 31.700 -0.234 0.000 1.070 139 S N 0.393 115.939 115.700 -0.256 0.000 2.402 139 S HA -0.068 4.402 4.470 0.000 0.000 0.229 139 S C 2.219 176.703 174.600 -0.193 0.000 1.021 139 S CA 1.990 60.106 58.200 -0.141 0.000 0.974 139 S CB -0.728 62.402 63.200 -0.117 0.000 0.800 139 S HN 0.147 nan 8.310 nan 0.000 0.484 140 R N 0.274 120.507 120.500 -0.446 0.000 2.279 140 R HA 0.316 4.656 4.340 0.000 0.000 0.195 140 R C 0.265 176.155 176.300 -0.683 0.000 0.905 140 R CA 0.367 56.166 56.100 -0.500 0.000 1.044 140 R CB -0.710 29.292 30.300 -0.497 0.000 1.056 140 R HN 0.739 nan 8.270 nan 0.000 0.535 141 H N 0.345 119.117 119.070 -0.497 0.000 2.640 141 H HA 0.406 4.962 4.556 0.000 0.000 0.297 141 H C -0.030 175.043 175.328 -0.424 0.000 1.073 141 H CA -0.734 55.122 56.048 -0.320 0.000 1.305 141 H CB 1.056 30.797 29.762 -0.035 0.000 1.404 141 H HN 0.355 nan 8.280 nan 0.000 0.459 142 H N 2.501 121.687 119.070 0.192 0.000 2.800 142 H HA 0.205 4.761 4.556 -0.000 0.000 0.257 142 H C 0.323 175.706 175.328 0.092 0.000 0.967 142 H CA 0.324 56.446 56.048 0.124 0.000 1.192 142 H CB 1.421 31.224 29.762 0.068 0.000 1.441 142 H HN 0.475 nan 8.280 nan 0.000 0.461 143 I N 2.771 123.445 120.570 0.172 0.000 2.479 143 I HA 0.145 4.315 4.170 0.000 0.000 0.279 143 I C -0.463 175.697 176.117 0.072 0.000 1.102 143 I CA -0.418 60.948 61.300 0.109 0.000 1.196 143 I CB 0.367 38.433 38.000 0.110 0.000 1.427 143 I HN -0.127 nan 8.210 nan 0.000 0.503 144 I N 3.117 123.712 120.570 0.041 0.000 3.211 144 I HA 0.251 4.421 4.170 0.000 0.000 0.297 144 I C 0.708 176.820 176.117 -0.008 0.000 1.095 144 I CA 0.157 61.455 61.300 -0.003 0.000 1.239 144 I CB 0.944 38.908 38.000 -0.060 0.000 1.455 144 I HN 0.382 nan 8.210 nan 0.000 0.630 145 S N 1.058 116.746 115.700 -0.021 0.000 2.603 145 S HA 0.355 4.825 4.470 0.000 0.000 0.274 145 S C -0.380 174.215 174.600 -0.007 0.000 1.168 145 S CA -0.693 57.508 58.200 0.003 0.000 0.963 145 S CB 0.720 63.932 63.200 0.020 0.000 1.078 145 S HN 0.571 nan 8.310 nan 0.000 0.477 146 N N 3.225 121.932 118.700 0.012 0.000 2.276 146 N HA 0.520 5.260 4.740 0.000 0.000 0.212 146 N C 0.486 176.056 175.510 0.100 0.000 1.127 146 N CA 0.830 53.875 53.050 -0.009 0.000 0.834 146 N CB 0.192 38.602 38.487 -0.128 0.000 1.014 146 N HN 1.197 nan 8.380 nan 0.000 0.491 147 A N -0.772 122.116 122.820 0.113 0.000 6.507 147 A HA -0.149 4.171 4.320 0.000 0.000 0.242 147 A C 0.388 178.091 177.584 0.198 0.000 2.201 147 A CA 0.445 52.554 52.037 0.120 0.000 0.699 147 A CB -2.035 17.015 19.000 0.084 0.000 0.971 147 A HN 0.775 nan 8.150 nan 0.000 0.369 148 S N -1.054 114.702 115.700 0.092 0.000 2.669 148 S HA 0.454 4.924 4.470 0.000 0.000 0.270 148 S C 1.607 176.234 174.600 0.046 0.000 1.225 148 S CA 0.130 58.328 58.200 -0.003 0.000 0.991 148 S CB 0.691 63.869 63.200 -0.036 0.000 0.987 148 S HN 2.312 nan 8.310 nan 0.000 0.552 149 C N 0.233 119.481 119.300 -0.087 0.000 2.436 149 C HA -0.034 4.426 4.460 0.000 0.000 0.277 149 C C 2.653 177.624 174.990 -0.031 0.000 1.241 149 C CA 1.141 60.211 59.018 0.086 0.000 1.721 149 C CB -2.354 25.498 27.740 0.188 0.000 2.043 149 C HN 0.919 nan 8.230 nan 0.000 0.472 150 T N 1.211 115.743 114.554 -0.037 0.000 2.746 150 T HA -0.145 4.205 4.350 0.000 0.000 0.267 150 T C 1.819 176.407 174.700 -0.187 0.000 1.039 150 T CA 2.318 64.295 62.100 -0.205 0.000 1.142 150 T CB -0.797 68.053 68.868 -0.029 0.000 0.866 150 T HN 0.687 nan 8.240 nan 0.000 0.444 151 T N 2.505 117.012 114.554 -0.079 0.000 2.684 151 T HA -0.112 4.238 4.350 0.000 0.000 0.267 151 T C 1.991 176.673 174.700 -0.030 0.000 1.036 151 T CA 0.978 63.057 62.100 -0.036 0.000 1.148 151 T CB -0.455 68.412 68.868 -0.001 0.000 0.863 151 T HN 0.422 nan 8.240 nan 0.000 0.436 152 N N 1.189 119.882 118.700 -0.011 0.000 2.348 152 N HA -0.107 4.633 4.740 0.000 0.000 0.185 152 N C 2.084 177.555 175.510 -0.065 0.000 1.019 152 N CA 1.540 54.589 53.050 -0.002 0.000 0.880 152 N CB -0.130 38.398 38.487 0.068 0.000 0.965 152 N HN 0.531 nan 8.380 nan 0.000 0.437 153 S N 0.119 115.692 115.700 -0.212 0.000 2.458 153 S HA 0.086 4.556 4.470 0.000 0.000 0.223 153 S C 2.041 176.591 174.600 -0.083 0.000 1.019 153 S CA 0.078 58.139 58.200 -0.231 0.000 0.937 153 S CB -0.224 62.577 63.200 -0.665 0.000 0.788 153 S HN 0.142 nan 8.310 nan 0.000 0.511 154 L N 1.495 122.691 121.223 -0.045 0.000 2.095 154 L HA 0.211 4.551 4.340 0.000 0.000 0.204 154 L C 3.164 180.077 176.870 0.071 0.000 1.080 154 L CA 0.898 55.776 54.840 0.063 0.000 0.759 154 L CB -0.926 41.231 42.059 0.164 0.000 0.914 154 L HN 0.385 nan 8.230 nan 0.000 0.439 155 A N 0.962 123.819 122.820 0.061 0.000 1.869 155 A HA -0.186 4.134 4.320 0.000 0.000 0.218 155 A C 0.070 177.676 177.584 0.037 0.000 1.203 155 A CA 2.261 54.329 52.037 0.053 0.000 0.638 155 A CB -2.045 16.981 19.000 0.044 0.000 0.831 155 A HN 0.258 nan 8.150 nan 0.000 0.450 156 P HA -0.116 nan 4.420 nan 0.000 0.216 156 P C 1.564 178.889 177.300 0.042 0.000 1.150 156 P CA 1.528 64.654 63.100 0.044 0.000 0.843 156 P CB -0.115 31.621 31.700 0.059 0.000 0.787 157 V N -1.239 118.701 119.914 0.044 0.000 2.407 157 V HA -0.182 3.938 4.120 0.000 0.000 0.245 157 V C 2.370 178.473 176.094 0.014 0.000 1.041 157 V CA 1.517 63.842 62.300 0.043 0.000 1.040 157 V CB -1.027 30.826 31.823 0.051 0.000 0.671 157 V HN 0.080 nan 8.190 nan 0.000 0.455 158 M N -0.008 119.585 119.600 -0.011 0.000 2.159 158 M HA -0.176 4.304 4.480 0.000 0.000 0.263 158 M C 2.182 178.458 176.300 -0.041 0.000 1.063 158 M CA 1.725 56.985 55.300 -0.065 0.000 1.110 158 M CB -1.045 31.490 32.600 -0.108 0.000 1.374 158 M HN 0.354 nan 8.290 nan 0.000 0.411 159 K N 0.622 121.013 120.400 -0.016 0.000 2.002 159 K HA -0.129 4.191 4.320 0.000 0.000 0.209 159 K C 1.871 178.456 176.600 -0.026 0.000 1.048 159 K CA 1.550 57.827 56.287 -0.017 0.000 0.930 159 K CB -0.035 32.463 32.500 -0.003 0.000 0.714 159 K HN 0.098 nan 8.250 nan 0.000 0.438 160 V N 2.071 121.978 119.914 -0.012 0.000 2.324 160 V HA -0.289 3.831 4.120 0.000 0.000 0.250 160 V C 2.425 178.501 176.094 -0.030 0.000 1.060 160 V CA 1.778 64.063 62.300 -0.024 0.000 1.042 160 V CB -0.438 31.390 31.823 0.008 0.000 0.650 160 V HN 0.354 nan 8.190 nan 0.000 0.450 161 L N -0.239 120.997 121.223 0.022 0.000 2.017 161 L HA -0.216 4.124 4.340 0.000 0.000 0.208 161 L C 2.684 179.582 176.870 0.046 0.000 1.073 161 L CA 2.133 57.034 54.840 0.100 0.000 0.745 161 L CB -0.628 41.478 42.059 0.078 0.000 0.894 161 L HN 0.398 nan 8.230 nan 0.000 0.432 162 E N 0.721 120.913 120.200 -0.013 0.000 2.085 162 E HA -0.238 4.112 4.350 0.000 0.000 0.194 162 E C 1.932 178.497 176.600 -0.059 0.000 0.994 162 E CA 1.554 57.937 56.400 -0.029 0.000 0.801 162 E CB 0.018 29.693 29.700 -0.042 0.000 0.743 162 E HN 0.455 nan 8.360 nan 0.000 0.453 163 E N -0.671 119.474 120.200 -0.092 0.000 2.285 163 E HA -0.018 4.332 4.350 0.000 0.000 0.194 163 E C 1.728 178.199 176.600 -0.215 0.000 0.997 163 E CA 0.721 57.048 56.400 -0.122 0.000 0.845 163 E CB 0.098 29.735 29.700 -0.104 0.000 0.782 163 E HN 0.372 nan 8.360 nan 0.000 0.491 164 A N -0.136 122.467 122.820 -0.362 0.000 2.063 164 A HA 0.133 4.453 4.320 0.000 0.000 0.211 164 A C 1.269 178.311 177.584 -0.904 0.000 1.177 164 A CA 0.424 52.032 52.037 -0.715 0.000 0.759 164 A CB 0.162 18.541 19.000 -1.036 0.000 0.857 164 A HN 0.143 nan 8.150 nan 0.000 0.468 165 F N -1.447 118.488 119.950 -0.025 0.000 2.754 165 F HA 0.464 4.991 4.527 0.000 0.000 0.316 165 F C 1.089 176.872 175.800 -0.029 0.000 0.959 165 F CA 0.013 57.998 58.000 -0.025 0.000 1.148 165 F CB 0.081 39.065 39.000 -0.025 0.000 0.951 165 F HN 0.337 nan 8.300 nan 0.000 0.625 166 G N 1.632 110.502 108.800 0.116 0.000 3.039 166 G HA2 0.056 4.016 3.960 0.000 0.000 0.686 166 G HA3 0.056 4.016 3.960 0.000 0.000 0.686 166 G C -1.284 173.644 174.900 0.047 0.000 1.066 166 G CA -0.838 44.293 45.100 0.052 0.000 0.774 166 G HN 0.128 nan 8.290 nan 0.000 0.591 167 V N 3.439 123.353 119.914 -0.000 0.000 2.427 167 V HA 0.465 4.585 4.120 0.000 0.000 0.286 167 V C 1.215 177.290 176.094 -0.032 0.000 1.034 167 V CA -0.197 62.084 62.300 -0.032 0.000 0.893 167 V CB 1.719 33.486 31.823 -0.094 0.000 0.982 167 V HN 0.920 nan 8.190 nan 0.000 0.452 168 E N 2.780 122.962 120.200 -0.029 0.000 2.099 168 E HA 0.182 4.532 4.350 0.000 0.000 0.191 168 E C 0.209 176.796 176.600 -0.021 0.000 0.962 168 E CA 0.698 57.086 56.400 -0.019 0.000 0.826 168 E CB 0.568 30.261 29.700 -0.012 0.000 0.788 168 E HN 0.593 nan 8.360 nan 0.000 0.461 169 K N -1.374 119.008 120.400 -0.029 0.000 2.548 169 K HA 0.668 4.988 4.320 0.000 0.000 0.282 169 K C -1.664 174.914 176.600 -0.036 0.000 1.006 169 K CA -0.608 55.671 56.287 -0.012 0.000 0.892 169 K CB 2.520 35.025 32.500 0.009 0.000 1.499 169 K HN 0.015 nan 8.250 nan 0.000 0.433 170 A N 1.648 124.475 122.820 0.012 0.000 2.560 170 A HA 0.545 4.865 4.320 0.000 0.000 0.300 170 A C -1.866 175.867 177.584 0.249 0.000 1.062 170 A CA -0.653 51.384 52.037 0.000 0.000 0.767 170 A CB 0.802 19.633 19.000 -0.282 0.000 1.288 170 A HN 0.495 nan 8.150 nan 0.000 0.396 171 L N 1.886 123.222 121.223 0.188 0.000 2.319 171 L HA 0.940 5.280 4.340 0.000 0.000 0.267 171 L C -0.181 176.798 176.870 0.181 0.000 1.011 171 L CA -1.017 53.939 54.840 0.194 0.000 0.818 171 L CB 2.214 44.317 42.059 0.074 0.000 1.316 171 L HN 0.985 nan 8.230 nan 0.000 0.432 172 M N -0.400 119.258 119.600 0.097 0.000 2.578 172 M HA 0.683 5.163 4.480 0.000 0.000 0.276 172 M C -1.224 175.060 176.300 -0.027 0.000 1.245 172 M CA -0.303 55.024 55.300 0.045 0.000 0.871 172 M CB 2.119 34.795 32.600 0.127 0.000 1.722 172 M HN 0.215 nan 8.290 nan 0.000 0.473 173 T N 0.651 115.184 114.554 -0.035 0.000 2.886 173 T HA 0.690 5.040 4.350 0.000 0.000 0.292 173 T C -1.288 173.410 174.700 -0.002 0.000 1.012 173 T CA -0.598 61.486 62.100 -0.027 0.000 0.982 173 T CB 1.835 70.688 68.868 -0.025 0.000 1.018 173 T HN 0.839 nan 8.240 nan 0.000 0.451 174 T N 2.497 117.068 114.554 0.028 0.000 2.786 174 T HA 0.565 4.915 4.350 0.000 0.000 0.283 174 T C -0.628 174.133 174.700 0.101 0.000 0.992 174 T CA -0.479 61.684 62.100 0.104 0.000 0.954 174 T CB 0.369 69.338 68.868 0.168 0.000 0.934 174 T HN 0.348 nan 8.240 nan 0.000 0.440 175 V N 7.249 127.220 119.914 0.094 0.000 2.383 175 V HA 0.461 4.581 4.120 0.000 0.000 0.275 175 V C 0.069 176.223 176.094 0.099 0.000 1.036 175 V CA -0.718 61.627 62.300 0.074 0.000 0.889 175 V CB 0.855 32.697 31.823 0.031 0.000 0.985 175 V HN 0.835 nan 8.190 nan 0.000 0.459 176 H N 2.372 121.424 119.070 -0.031 0.000 2.806 176 H HA 0.447 5.002 4.556 -0.000 0.000 0.367 176 H C -0.410 174.878 175.328 -0.066 0.000 1.136 176 H CA -0.503 55.508 56.048 -0.061 0.000 1.178 176 H CB 2.472 32.231 29.762 -0.005 0.000 1.718 176 H HN 0.633 nan 8.280 nan 0.000 0.540 177 S N 2.605 118.124 115.700 -0.302 0.000 2.584 177 S HA 0.053 4.523 4.470 0.000 0.000 0.270 177 S C -0.327 174.226 174.600 -0.079 0.000 1.346 177 S CA -0.479 57.548 58.200 -0.287 0.000 1.018 177 S CB 0.043 62.996 63.200 -0.412 0.000 0.899 177 S HN 0.423 nan 8.310 nan 0.000 0.542 178 Y N 0.229 120.548 120.300 0.032 0.000 2.335 178 Y HA 0.559 5.109 4.550 -0.000 0.000 0.348 178 Y C 0.706 176.643 175.900 0.063 0.000 1.280 178 Y CA -0.972 57.164 58.100 0.061 0.000 1.504 178 Y CB -0.544 37.931 38.460 0.026 0.000 1.366 178 Y HN 0.646 nan 8.280 nan 0.000 0.621 179 T N -2.602 112.154 114.554 0.337 0.000 2.841 179 T HA 0.278 4.628 4.350 0.000 0.000 0.296 179 T C 0.087 174.883 174.700 0.159 0.000 1.166 179 T CA -1.115 61.121 62.100 0.227 0.000 1.007 179 T CB 1.157 70.129 68.868 0.174 0.000 1.253 179 T HN 0.565 nan 8.240 nan 0.000 0.511 180 N N 1.526 120.298 118.700 0.119 0.000 2.651 180 N HA -0.069 4.671 4.740 0.000 0.000 0.193 180 N C 0.911 176.462 175.510 0.068 0.000 1.149 180 N CA 0.859 53.955 53.050 0.077 0.000 0.933 180 N CB -0.222 38.304 38.487 0.065 0.000 0.974 180 N HN 0.773 nan 8.380 nan 0.000 0.448 181 D N -1.705 118.745 120.400 0.083 0.000 2.363 181 D HA 0.001 4.641 4.640 0.000 0.000 0.214 181 D C 0.282 176.653 176.300 0.120 0.000 1.093 181 D CA -0.001 54.066 54.000 0.112 0.000 0.837 181 D CB 0.433 41.304 40.800 0.119 0.000 0.948 181 D HN 0.194 nan 8.370 nan 0.000 0.507 182 Q N 0.043 119.869 119.800 0.044 0.000 2.207 182 Q HA 0.480 4.820 4.340 0.000 0.000 0.237 182 Q C -0.179 175.798 176.000 -0.039 0.000 0.998 182 Q CA -0.896 54.886 55.803 -0.035 0.000 0.951 182 Q CB 1.528 30.241 28.738 -0.041 0.000 1.213 182 Q HN -0.094 nan 8.270 nan 0.000 0.499 183 R N 0.743 121.195 120.500 -0.080 0.000 2.664 183 R HA 0.247 4.587 4.340 0.000 0.000 0.286 183 R C 0.621 176.854 176.300 -0.112 0.000 0.967 183 R CA -0.632 55.428 56.100 -0.065 0.000 0.933 183 R CB 0.940 31.215 30.300 -0.041 0.000 1.146 183 R HN 0.508 nan 8.270 nan 0.000 0.468 184 L N 1.510 122.673 121.223 -0.100 0.000 2.005 184 L HA 0.111 4.451 4.340 0.000 0.000 0.207 184 L C 0.290 177.107 176.870 -0.089 0.000 1.072 184 L CA 1.985 56.754 54.840 -0.118 0.000 0.744 184 L CB -0.101 41.908 42.059 -0.082 0.000 0.895 184 L HN 0.462 nan 8.230 nan 0.000 0.433 185 L N -0.519 120.670 121.223 -0.058 0.000 2.388 185 L HA 0.317 4.657 4.340 0.000 0.000 0.264 185 L C -0.824 176.027 176.870 -0.031 0.000 0.998 185 L CA -1.224 53.591 54.840 -0.041 0.000 0.817 185 L CB 1.543 43.584 42.059 -0.030 0.000 1.338 185 L HN -0.128 nan 8.230 nan 0.000 0.414 186 D N 3.041 123.425 120.400 -0.026 0.000 2.819 186 D HA 0.155 4.795 4.640 0.000 0.000 0.236 186 D C -0.617 175.679 176.300 -0.008 0.000 1.181 186 D CA 0.902 54.891 54.000 -0.018 0.000 0.855 186 D CB 0.188 40.980 40.800 -0.014 0.000 1.146 186 D HN 0.054 nan 8.370 nan 0.000 0.540 187 L N 4.238 125.461 121.223 0.000 0.000 2.465 187 L HA 0.470 4.810 4.340 0.000 0.000 0.257 187 L C -2.463 174.430 176.870 0.039 0.000 0.988 187 L CA -1.990 52.859 54.840 0.015 0.000 0.827 187 L CB 2.183 44.252 42.059 0.016 0.000 1.397 187 L HN 0.101 nan 8.230 nan 0.000 0.410 191 K N -0.094 120.298 120.400 -0.012 0.000 2.076 191 K HA -0.048 4.272 4.320 0.000 0.000 0.204 191 K C 0.173 176.890 176.600 0.195 0.000 1.051 191 K CA 0.885 57.203 56.287 0.053 0.000 0.949 191 K CB 0.027 32.489 32.500 -0.063 0.000 0.726 191 K HN 0.257 nan 8.250 nan 0.000 0.443 192 D N 0.844 121.509 120.400 0.442 0.000 2.325 192 D HA 0.037 4.677 4.640 0.000 0.000 0.251 192 D C 0.769 177.119 176.300 0.083 0.000 1.196 192 D CA 0.057 54.169 54.000 0.186 0.000 0.866 192 D CB 0.985 41.854 40.800 0.114 0.000 1.101 192 D HN 0.001 nan 8.370 nan 0.000 0.476 193 L N 3.784 125.030 121.223 0.039 0.000 2.376 193 L HA -0.064 4.276 4.340 0.000 0.000 0.219 193 L C 2.308 179.158 176.870 -0.033 0.000 1.133 193 L CA 0.393 55.237 54.840 0.007 0.000 0.816 193 L CB -0.093 41.973 42.059 0.011 0.000 0.933 193 L HN 0.260 nan 8.230 nan 0.000 0.449 194 R N 0.433 120.904 120.500 -0.048 0.000 2.075 194 R HA -0.006 4.334 4.340 0.000 0.000 0.226 194 R C 1.996 178.231 176.300 -0.109 0.000 1.114 194 R CA 0.894 56.959 56.100 -0.058 0.000 0.972 194 R CB -0.360 29.912 30.300 -0.046 0.000 0.869 194 R HN 0.357 nan 8.270 nan 0.000 0.437 195 R N 0.715 121.094 120.500 -0.201 0.000 2.323 195 R HA 0.153 4.493 4.340 0.000 0.000 0.198 195 R C 1.688 177.748 176.300 -0.400 0.000 0.988 195 R CA 0.518 56.407 56.100 -0.353 0.000 1.041 195 R CB 0.038 30.016 30.300 -0.536 0.000 0.926 195 R HN 0.119 nan 8.270 nan 0.000 0.476 196 A N 1.081 123.765 122.820 -0.226 0.000 2.119 196 A HA 0.003 4.323 4.320 0.000 0.000 0.216 196 A C 0.741 178.283 177.584 -0.069 0.000 1.152 196 A CA 0.462 52.444 52.037 -0.091 0.000 0.708 196 A CB 0.090 19.086 19.000 -0.006 0.000 0.805 196 A HN 0.011 nan 8.150 nan 0.000 0.460 197 R N -0.313 120.138 120.500 -0.081 0.000 2.560 197 R HA 0.493 4.833 4.340 0.000 0.000 0.270 197 R C 0.287 176.550 176.300 -0.063 0.000 1.074 197 R CA 0.060 56.126 56.100 -0.056 0.000 1.140 197 R CB -0.185 30.088 30.300 -0.045 0.000 1.073 197 R HN 0.188 nan 8.270 nan 0.000 0.527 198 A N 1.447 124.237 122.820 -0.050 0.000 2.526 198 A HA 0.227 4.547 4.320 0.000 0.000 0.267 198 A C 1.357 178.901 177.584 -0.066 0.000 1.095 198 A CA 0.675 52.676 52.037 -0.060 0.000 0.775 198 A CB -0.209 18.765 19.000 -0.043 0.000 1.036 198 A HN 0.818 nan 8.150 nan 0.000 0.510 199 A N 3.272 126.024 122.820 -0.114 0.000 1.898 199 A HA 0.159 4.479 4.320 0.000 0.000 0.216 199 A C 2.192 179.741 177.584 -0.057 0.000 1.181 199 A CA 1.915 53.879 52.037 -0.122 0.000 0.620 199 A CB -0.505 18.322 19.000 -0.288 0.000 0.819 199 A HN 1.655 nan 8.150 nan 0.000 0.442 200 A N -0.336 122.418 122.820 -0.110 0.000 2.208 200 A HA 0.328 4.648 4.320 0.000 0.000 0.209 200 A C 1.400 179.015 177.584 0.051 0.000 1.161 200 A CA 0.870 52.922 52.037 0.025 0.000 0.782 200 A CB -0.485 18.503 19.000 -0.020 0.000 0.816 200 A HN 0.966 nan 8.150 nan 0.000 0.477 201 I N -4.459 116.121 120.570 0.018 0.000 3.491 201 I HA 0.453 4.623 4.170 0.000 0.000 0.332 201 I C -1.027 175.102 176.117 0.019 0.000 1.565 201 I CA -0.501 60.811 61.300 0.020 0.000 1.050 201 I CB 0.043 38.046 38.000 0.005 0.000 1.348 201 I HN -0.073 nan 8.210 nan 0.000 0.506 202 N N 1.471 120.190 118.700 0.030 0.000 2.598 202 N HA 0.517 5.257 4.740 0.000 0.000 0.263 202 N C -1.397 174.136 175.510 0.039 0.000 1.254 202 N CA -0.425 52.640 53.050 0.024 0.000 0.863 202 N CB 3.199 41.691 38.487 0.008 0.000 1.586 202 N HN 0.138 nan 8.380 nan 0.000 0.491 203 I N 2.264 122.851 120.570 0.029 0.000 2.304 203 I HA 0.370 4.540 4.170 0.000 0.000 0.291 203 I C -0.147 175.984 176.117 0.022 0.000 1.018 203 I CA -0.305 61.014 61.300 0.032 0.000 1.260 203 I CB 0.712 38.727 38.000 0.025 0.000 1.390 203 I HN 0.290 nan 8.210 nan 0.000 0.475 204 I N 9.210 129.795 120.570 0.025 0.000 2.382 204 I HA 0.312 4.482 4.170 0.000 0.000 0.285 204 I C -2.330 173.788 176.117 0.002 0.000 1.007 204 I CA -1.983 59.321 61.300 0.006 0.000 1.142 204 I CB 1.643 39.642 38.000 -0.002 0.000 1.289 204 I HN 0.238 nan 8.210 nan 0.000 0.453 205 P HA 0.183 nan 4.420 nan 0.000 0.271 205 P C -0.509 176.780 177.300 -0.019 0.000 1.216 205 P CA 0.004 63.099 63.100 -0.009 0.000 0.771 205 P CB 0.960 32.654 31.700 -0.009 0.000 0.864 206 T N 0.663 115.203 114.554 -0.024 0.000 2.883 206 T HA 0.526 4.876 4.350 0.000 0.000 0.301 206 T C -0.718 173.959 174.700 -0.038 0.000 1.158 206 T CA -0.487 61.594 62.100 -0.032 0.000 1.007 206 T CB 0.877 69.722 68.868 -0.038 0.000 1.186 206 T HN 0.423 nan 8.240 nan 0.000 0.499 207 T N -0.049 114.483 114.554 -0.036 0.000 2.913 207 T HA 0.659 5.009 4.350 0.000 0.000 0.287 207 T C -0.075 174.590 174.700 -0.058 0.000 1.008 207 T CA -0.490 61.584 62.100 -0.043 0.000 1.067 207 T CB 1.390 70.239 68.868 -0.031 0.000 0.996 207 T HN 0.578 nan 8.240 nan 0.000 0.513 208 T N 0.139 114.650 114.554 -0.073 0.000 2.933 208 T HA 0.597 4.947 4.350 0.000 0.000 0.305 208 T C 1.003 175.644 174.700 -0.098 0.000 1.092 208 T CA -0.130 61.917 62.100 -0.089 0.000 1.008 208 T CB 1.199 70.001 68.868 -0.109 0.000 1.102 208 T HN 0.886 nan 8.240 nan 0.000 0.469 209 G N 1.456 110.203 108.800 -0.087 0.000 2.939 209 G HA2 0.348 4.308 3.960 0.000 0.000 0.210 209 G HA3 0.348 4.308 3.960 0.000 0.000 0.210 209 G C 1.618 176.450 174.900 -0.113 0.000 1.160 209 G CA 0.650 45.696 45.100 -0.089 0.000 0.770 209 G HN 0.965 nan 8.290 nan 0.000 0.543 210 A N 1.187 123.934 122.820 -0.122 0.000 1.997 210 A HA 0.077 4.397 4.320 0.000 0.000 0.221 210 A C 2.679 180.145 177.584 -0.196 0.000 1.172 210 A CA 2.404 54.364 52.037 -0.128 0.000 0.645 210 A CB -0.485 18.444 19.000 -0.118 0.000 0.813 210 A HN 0.684 nan 8.150 nan 0.000 0.454 211 A N -0.743 121.871 122.820 -0.343 0.000 1.874 211 A HA -0.027 4.293 4.320 0.000 0.000 0.214 211 A C 2.105 179.437 177.584 -0.421 0.000 1.189 211 A CA 1.535 53.135 52.037 -0.728 0.000 0.615 211 A CB -0.349 17.974 19.000 -1.129 0.000 0.830 211 A HN 0.502 nan 8.150 nan 0.000 0.443 212 K N -0.118 120.136 120.400 -0.243 0.000 2.009 212 K HA -0.085 4.235 4.320 0.000 0.000 0.210 212 K C 2.164 178.743 176.600 -0.036 0.000 1.049 212 K CA 1.232 57.463 56.287 -0.094 0.000 0.929 212 K CB -0.368 32.087 32.500 -0.074 0.000 0.714 212 K HN 0.403 nan 8.250 nan 0.000 0.440 213 A N 0.834 123.626 122.820 -0.048 0.000 2.131 213 A HA -0.162 4.158 4.320 0.000 0.000 0.220 213 A C 2.013 179.607 177.584 0.017 0.000 1.158 213 A CA 1.870 53.899 52.037 -0.013 0.000 0.665 213 A CB -0.792 18.196 19.000 -0.019 0.000 0.795 213 A HN 0.285 nan 8.150 nan 0.000 0.460 214 T N -0.106 114.472 114.554 0.040 0.000 2.904 214 T HA 0.066 4.416 4.350 0.000 0.000 0.267 214 T C 2.171 176.934 174.700 0.106 0.000 1.059 214 T CA 1.125 63.288 62.100 0.105 0.000 1.137 214 T CB -0.300 68.715 68.868 0.245 0.000 0.879 214 T HN 0.618 nan 8.240 nan 0.000 0.467 215 A N 1.305 124.191 122.820 0.110 0.000 2.076 215 A HA 0.013 4.333 4.320 0.000 0.000 0.220 215 A C 2.090 179.702 177.584 0.047 0.000 1.160 215 A CA 1.031 53.118 52.037 0.084 0.000 0.653 215 A CB -0.795 18.252 19.000 0.078 0.000 0.801 215 A HN 0.522 nan 8.150 nan 0.000 0.455 216 L N -0.468 120.777 121.223 0.036 0.000 2.478 216 L HA -0.066 4.274 4.340 0.000 0.000 0.223 216 L C 2.014 178.894 176.870 0.016 0.000 1.140 216 L CA 0.976 55.828 54.840 0.021 0.000 0.842 216 L CB -0.119 41.948 42.059 0.014 0.000 0.953 216 L HN 0.472 nan 8.230 nan 0.000 0.452 217 V N -4.766 115.162 119.914 0.023 0.000 3.572 217 V HA 0.237 4.357 4.120 0.000 0.000 0.260 217 V C 0.719 176.822 176.094 0.016 0.000 1.324 217 V CA -0.126 62.184 62.300 0.016 0.000 1.068 217 V CB 0.391 32.226 31.823 0.020 0.000 0.837 217 V HN 0.132 nan 8.190 nan 0.000 0.450 218 L N 1.420 122.658 121.223 0.026 0.000 2.462 218 L HA 0.480 4.820 4.340 0.000 0.000 0.255 218 L C -2.096 174.788 176.870 0.023 0.000 1.076 218 L CA -1.355 53.496 54.840 0.018 0.000 0.920 218 L CB 2.010 44.080 42.059 0.018 0.000 1.214 218 L HN 0.003 nan 8.230 nan 0.000 0.472 219 P HA -0.136 nan 4.420 nan 0.000 0.221 219 P C 1.352 178.661 177.300 0.015 0.000 1.145 219 P CA 0.994 64.104 63.100 0.017 0.000 0.795 219 P CB 0.294 31.999 31.700 0.009 0.000 0.775 220 S N -0.493 115.211 115.700 0.007 0.000 2.442 220 S HA -0.089 4.381 4.470 0.000 0.000 0.236 220 S C 1.581 176.184 174.600 0.006 0.000 1.007 220 S CA 0.996 59.197 58.200 0.001 0.000 0.965 220 S CB -1.073 62.120 63.200 -0.010 0.000 0.773 220 S HN 0.205 nan 8.310 nan 0.000 0.504 221 L N 0.428 121.662 121.223 0.018 0.000 2.591 221 L HA 0.188 4.528 4.340 0.000 0.000 0.228 221 L C 0.933 177.848 176.870 0.075 0.000 1.133 221 L CA -0.055 54.807 54.840 0.037 0.000 0.880 221 L CB -0.186 41.904 42.059 0.051 0.000 1.033 221 L HN 0.049 nan 8.230 nan 0.000 0.450 222 K N 1.552 121.984 120.400 0.054 0.000 2.504 222 K HA -0.034 4.286 4.320 0.000 0.000 0.278 222 K C 1.213 177.842 176.600 0.049 0.000 1.025 222 K CA 1.061 57.378 56.287 0.050 0.000 1.093 222 K CB 0.352 32.870 32.500 0.032 0.000 0.873 222 K HN 0.339 nan 8.250 nan 0.000 0.483 223 G N 4.114 112.945 108.800 0.053 0.000 2.186 223 G HA2 -0.336 3.624 3.960 0.000 0.000 0.266 223 G HA3 -0.336 3.624 3.960 0.000 0.000 0.266 223 G C 0.730 175.665 174.900 0.058 0.000 0.982 223 G CA 0.845 45.972 45.100 0.045 0.000 0.670 223 G HN 0.708 nan 8.290 nan 0.000 0.533 224 R N -1.388 119.163 120.500 0.086 0.000 2.543 224 R HA 0.444 4.784 4.340 0.000 0.000 0.323 224 R C -0.515 175.889 176.300 0.173 0.000 1.002 224 R CA -0.201 55.951 56.100 0.087 0.000 1.106 224 R CB 0.614 30.939 30.300 0.042 0.000 1.280 224 R HN 0.281 nan 8.270 nan 0.000 0.549 225 F N 0.210 120.155 119.950 -0.010 0.000 2.615 225 F HA 0.449 4.976 4.527 -0.000 0.000 0.312 225 F C -1.629 174.162 175.800 -0.015 0.000 1.119 225 F CA -1.557 56.435 58.000 -0.014 0.000 0.979 225 F CB 1.867 40.859 39.000 -0.013 0.000 1.266 225 F HN -0.167 nan 8.300 nan 0.000 0.444 226 D N 1.554 121.942 120.400 -0.020 0.000 2.665 226 D HA 0.755 5.395 4.640 0.000 0.000 0.287 226 D C -0.925 175.217 176.300 -0.262 0.000 1.266 226 D CA 0.302 54.169 54.000 -0.221 0.000 0.830 226 D CB 2.381 43.139 40.800 -0.068 0.000 1.356 226 D HN 0.954 nan 8.370 nan 0.000 0.437 227 G N -0.560 108.108 108.800 -0.218 0.000 2.554 227 G HA2 0.574 4.534 3.960 0.000 0.000 0.306 227 G HA3 0.574 4.534 3.960 0.000 0.000 0.306 227 G C -1.667 173.168 174.900 -0.108 0.000 1.320 227 G CA -0.432 44.572 45.100 -0.159 0.000 0.800 227 G HN 0.460 nan 8.290 nan 0.000 0.481 228 M N -0.641 118.911 119.600 -0.081 0.000 2.716 228 M HA 0.879 5.359 4.480 0.000 0.000 0.278 228 M C -1.123 175.146 176.300 -0.052 0.000 1.281 228 M CA -0.555 54.709 55.300 -0.059 0.000 0.814 228 M CB 2.249 34.826 32.600 -0.038 0.000 1.719 228 M HN 1.564 nan 8.290 nan 0.000 0.457 229 A N 1.861 124.655 122.820 -0.043 0.000 2.449 229 A HA 0.850 5.170 4.320 0.000 0.000 0.302 229 A C -2.077 175.499 177.584 -0.012 0.000 1.048 229 A CA -0.603 51.413 52.037 -0.035 0.000 0.708 229 A CB 1.236 20.188 19.000 -0.079 0.000 1.274 229 A HN 0.766 nan 8.150 nan 0.000 0.410 230 L N 3.055 124.288 121.223 0.017 0.000 2.343 230 L HA 0.497 4.837 4.340 0.000 0.000 0.278 230 L C -0.192 176.714 176.870 0.060 0.000 0.996 230 L CA -0.853 54.004 54.840 0.028 0.000 0.831 230 L CB 1.592 43.669 42.059 0.029 0.000 1.232 230 L HN 0.651 nan 8.230 nan 0.000 0.413 231 R N 2.843 123.380 120.500 0.062 0.000 2.308 231 R HA 0.566 4.906 4.340 0.000 0.000 0.305 231 R C -0.348 176.009 176.300 0.094 0.000 1.053 231 R CA -0.370 55.794 56.100 0.106 0.000 0.957 231 R CB 1.800 32.162 30.300 0.104 0.000 1.022 231 R HN 0.482 nan 8.270 nan 0.000 0.461 232 V N 0.150 120.118 119.914 0.090 0.000 3.113 232 V HA 0.603 4.723 4.120 0.000 0.000 0.316 232 V C -2.381 173.770 176.094 0.095 0.000 1.125 232 V CA -2.614 59.730 62.300 0.072 0.000 1.026 232 V CB 2.252 34.096 31.823 0.036 0.000 1.080 232 V HN 0.474 nan 8.190 nan 0.000 0.444 233 P HA 0.238 nan 4.420 nan 0.000 0.228 233 P C -0.209 177.076 177.300 -0.024 0.000 1.748 233 P CA 0.262 63.466 63.100 0.173 0.000 0.909 233 P CB -0.830 30.966 31.700 0.160 0.000 1.882 234 T N -3.984 110.388 114.554 -0.303 0.000 2.908 234 T HA 0.659 5.009 4.350 0.000 0.000 0.290 234 T C 0.858 175.071 174.700 -0.811 0.000 1.034 234 T CA -0.858 61.017 62.100 -0.375 0.000 1.010 234 T CB 2.205 70.934 68.868 -0.232 0.000 1.068 234 T HN -0.078 nan 8.240 nan 0.000 0.481 235 A N 0.765 123.227 122.820 -0.596 0.000 2.238 235 A HA 0.552 4.872 4.320 0.000 0.000 0.210 235 A C 0.918 178.298 177.584 -0.340 0.000 1.179 235 A CA 0.142 51.825 52.037 -0.590 0.000 0.827 235 A CB -0.160 18.693 19.000 -0.246 0.000 0.856 235 A HN 0.979 nan 8.150 nan 0.000 0.488 236 T N -1.525 112.851 114.554 -0.296 0.000 3.289 236 T HA 0.516 4.866 4.350 0.000 0.000 0.370 236 T C -0.802 173.781 174.700 -0.194 0.000 1.546 236 T CA 0.573 62.550 62.100 -0.206 0.000 1.144 236 T CB 0.737 69.541 68.868 -0.106 0.000 1.379 236 T HN 1.857 nan 8.240 nan 0.000 0.478 237 G N 2.199 110.869 108.800 -0.216 0.000 2.764 237 G HA2 0.402 4.362 3.960 0.000 0.000 0.678 237 G HA3 0.402 4.362 3.960 0.000 0.000 0.678 237 G C -1.024 173.695 174.900 -0.302 0.000 1.341 237 G CA -0.160 44.836 45.100 -0.172 0.000 0.836 237 G HN 0.992 nan 8.290 nan 0.000 0.632 238 S N 0.096 115.557 115.700 -0.398 0.000 2.570 238 S HA 0.815 5.285 4.470 0.000 0.000 0.270 238 S C -0.716 173.646 174.600 -0.396 0.000 1.149 238 S CA -0.630 57.253 58.200 -0.529 0.000 0.837 238 S CB 2.168 64.748 63.200 -1.033 0.000 1.124 238 S HN 1.313 nan 8.310 nan 0.000 0.465 239 I N 1.101 121.550 120.570 -0.202 0.000 2.647 239 I HA 0.562 4.732 4.170 0.000 0.000 0.295 239 I C -1.122 175.044 176.117 0.082 0.000 1.078 239 I CA -0.309 60.900 61.300 -0.151 0.000 1.048 239 I CB 2.029 39.671 38.000 -0.596 0.000 1.239 239 I HN 0.574 nan 8.210 nan 0.000 0.421 240 S N 4.887 120.689 115.700 0.169 0.000 2.433 240 S HA 0.270 4.740 4.470 0.000 0.000 0.310 240 S C -0.902 173.656 174.600 -0.069 0.000 1.097 240 S CA -0.416 57.856 58.200 0.121 0.000 1.103 240 S CB 0.918 64.210 63.200 0.153 0.000 0.992 240 S HN 0.573 nan 8.310 nan 0.000 0.469 241 D N 3.458 123.755 120.400 -0.173 0.000 2.427 241 D HA 0.354 4.994 4.640 0.000 0.000 0.226 241 D C -0.731 175.374 176.300 -0.326 0.000 1.076 241 D CA -0.349 53.340 54.000 -0.518 0.000 0.849 241 D CB 0.232 40.801 40.800 -0.385 0.000 1.052 241 D HN 0.360 nan 8.370 nan 0.000 0.515 242 I N 3.104 123.472 120.570 -0.336 0.000 2.339 242 I HA 0.246 4.416 4.170 0.000 0.000 0.290 242 I C -0.038 175.984 176.117 -0.159 0.000 0.994 242 I CA -0.517 60.696 61.300 -0.144 0.000 1.191 242 I CB 1.922 39.885 38.000 -0.063 0.000 1.343 242 I HN 0.211 nan 8.210 nan 0.000 0.458 243 T N 5.813 120.315 114.554 -0.086 0.000 2.874 243 T HA 0.614 4.964 4.350 0.000 0.000 0.321 243 T C -0.092 174.577 174.700 -0.053 0.000 1.075 243 T CA -0.539 61.516 62.100 -0.076 0.000 0.966 243 T CB 1.084 69.917 68.868 -0.058 0.000 1.001 243 T HN 0.635 nan 8.240 nan 0.000 0.476 244 A N 3.166 125.942 122.820 -0.073 0.000 2.324 244 A HA 0.795 5.115 4.320 0.000 0.000 0.330 244 A C -0.593 176.951 177.584 -0.066 0.000 1.165 244 A CA -0.777 51.209 52.037 -0.085 0.000 0.813 244 A CB 0.800 19.736 19.000 -0.106 0.000 1.197 244 A HN 0.713 nan 8.150 nan 0.000 0.484 245 L N 3.747 124.936 121.223 -0.056 0.000 2.264 245 L HA 0.484 4.824 4.340 0.000 0.000 0.287 245 L C -0.510 176.335 176.870 -0.042 0.000 1.039 245 L CA -0.003 54.811 54.840 -0.044 0.000 0.829 245 L CB -0.020 42.022 42.059 -0.029 0.000 1.211 245 L HN 0.664 nan 8.230 nan 0.000 0.427 246 L N 3.936 125.131 121.223 -0.046 0.000 2.488 246 L HA 0.367 4.707 4.340 0.000 0.000 0.249 246 L C 1.136 178.002 176.870 -0.005 0.000 1.151 246 L CA -0.626 54.201 54.840 -0.022 0.000 0.806 246 L CB 0.387 42.418 42.059 -0.048 0.000 1.261 246 L HN 0.537 nan 8.230 nan 0.000 0.484 247 K N -0.059 120.359 120.400 0.031 0.000 2.444 247 K HA 0.071 4.391 4.320 0.000 0.000 0.193 247 K C -0.275 176.342 176.600 0.029 0.000 1.024 247 K CA 0.269 56.574 56.287 0.030 0.000 1.077 247 K CB 0.214 32.737 32.500 0.038 0.000 0.833 247 K HN 0.469 nan 8.250 nan 0.000 0.517 248 R N -0.429 120.084 120.500 0.022 0.000 2.734 248 R HA 0.311 4.651 4.340 0.000 0.000 0.271 248 R C -1.418 174.856 176.300 -0.043 0.000 1.021 248 R CA -0.984 55.121 56.100 0.010 0.000 0.893 248 R CB 0.856 31.188 30.300 0.055 0.000 1.244 248 R HN -0.141 nan 8.270 nan 0.000 0.464 249 E N 1.219 121.395 120.200 -0.040 0.000 2.344 249 E HA 0.289 4.639 4.350 0.000 0.000 0.270 249 E C 0.058 176.595 176.600 -0.104 0.000 1.021 249 E CA -0.573 55.786 56.400 -0.068 0.000 0.887 249 E CB 1.442 31.117 29.700 -0.042 0.000 0.997 249 E HN 0.429 nan 8.360 nan 0.000 0.429 250 V N -0.501 119.311 119.914 -0.170 0.000 3.158 250 V HA 0.707 4.827 4.120 0.000 0.000 0.311 250 V C -0.113 175.892 176.094 -0.149 0.000 1.181 250 V CA -0.998 61.166 62.300 -0.227 0.000 1.054 250 V CB 1.825 33.325 31.823 -0.538 0.000 1.085 250 V HN 0.763 nan 8.190 nan 0.000 0.446 251 T N -2.074 112.409 114.554 -0.119 0.000 2.912 251 T HA 0.747 5.097 4.350 0.000 0.000 0.288 251 T C 1.067 175.731 174.700 -0.060 0.000 1.030 251 T CA -0.030 62.032 62.100 -0.064 0.000 1.020 251 T CB 1.659 70.513 68.868 -0.024 0.000 1.056 251 T HN 1.629 nan 8.240 nan 0.000 0.480 252 A N 1.161 123.964 122.820 -0.028 0.000 1.948 252 A HA -0.128 4.192 4.320 0.000 0.000 0.220 252 A C 2.062 179.666 177.584 0.034 0.000 1.177 252 A CA 2.058 54.097 52.037 0.003 0.000 0.636 252 A CB -1.116 17.899 19.000 0.025 0.000 0.815 252 A HN 0.950 nan 8.150 nan 0.000 0.449 253 E N -0.058 120.163 120.200 0.034 0.000 2.118 253 E HA -0.177 4.173 4.350 0.000 0.000 0.195 253 E C 1.995 178.635 176.600 0.067 0.000 0.992 253 E CA 1.622 58.055 56.400 0.055 0.000 0.804 253 E CB -0.150 29.575 29.700 0.042 0.000 0.741 253 E HN 0.796 nan 8.360 nan 0.000 0.458 254 E N -0.257 119.976 120.200 0.055 0.000 2.076 254 E HA -0.090 4.260 4.350 0.000 0.000 0.190 254 E C 2.125 178.849 176.600 0.206 0.000 0.979 254 E CA 0.961 57.433 56.400 0.119 0.000 0.807 254 E CB 0.089 29.846 29.700 0.096 0.000 0.761 254 E HN 0.089 nan 8.360 nan 0.000 0.454 255 V N 1.981 121.948 119.914 0.089 0.000 2.343 255 V HA -0.273 3.847 4.120 0.000 0.000 0.247 255 V C 1.829 178.032 176.094 0.183 0.000 1.051 255 V CA 1.933 64.325 62.300 0.153 0.000 1.036 255 V CB -0.692 31.139 31.823 0.013 0.000 0.654 255 V HN 0.269 nan 8.190 nan 0.000 0.451 256 N N 0.219 119.010 118.700 0.152 0.000 2.120 256 N HA -0.147 4.593 4.740 0.000 0.000 0.188 256 N C 1.966 177.515 175.510 0.065 0.000 1.024 256 N CA 1.196 54.368 53.050 0.204 0.000 0.852 256 N CB -0.303 38.332 38.487 0.245 0.000 1.003 256 N HN 0.475 nan 8.380 nan 0.000 0.424 257 A N 1.105 123.953 122.820 0.048 0.000 1.940 257 A HA -0.092 4.228 4.320 0.000 0.000 0.219 257 A C 2.283 179.838 177.584 -0.047 0.000 1.176 257 A CA 1.799 53.820 52.037 -0.027 0.000 0.631 257 A CB -0.814 18.200 19.000 0.023 0.000 0.814 257 A HN 0.379 nan 8.150 nan 0.000 0.446 258 A N -0.274 122.569 122.820 0.038 0.000 1.873 258 A HA -0.013 4.307 4.320 0.000 0.000 0.215 258 A C 2.159 179.723 177.584 -0.033 0.000 1.186 258 A CA 1.435 53.470 52.037 -0.004 0.000 0.616 258 A CB -0.629 18.390 19.000 0.032 0.000 0.823 258 A HN 0.462 nan 8.150 nan 0.000 0.442 259 L N -0.608 120.622 121.223 0.012 0.000 2.083 259 L HA -0.204 4.136 4.340 0.000 0.000 0.209 259 L C 2.661 179.455 176.870 -0.126 0.000 1.083 259 L CA 1.901 56.753 54.840 0.020 0.000 0.752 259 L CB -0.387 41.764 42.059 0.153 0.000 0.899 259 L HN 0.496 nan 8.230 nan 0.000 0.433 260 K N 0.383 120.531 120.400 -0.420 0.000 2.007 260 K HA -0.156 4.164 4.320 0.000 0.000 0.206 260 K C 2.211 178.634 176.600 -0.295 0.000 1.047 260 K CA 1.210 57.060 56.287 -0.728 0.000 0.937 260 K CB -0.099 31.752 32.500 -1.081 0.000 0.718 260 K HN 0.216 nan 8.250 nan 0.000 0.438 261 A N 1.336 124.037 122.820 -0.199 0.000 1.892 261 A HA -0.213 4.107 4.320 0.000 0.000 0.218 261 A C 2.354 179.897 177.584 -0.070 0.000 1.188 261 A CA 2.283 54.255 52.037 -0.109 0.000 0.631 261 A CB -0.978 17.970 19.000 -0.086 0.000 0.822 261 A HN 0.529 nan 8.150 nan 0.000 0.447 262 A N -0.366 122.418 122.820 -0.059 0.000 1.902 262 A HA 0.152 4.472 4.320 0.000 0.000 0.217 262 A C 2.509 180.095 177.584 0.004 0.000 1.181 262 A CA 2.166 54.190 52.037 -0.022 0.000 0.623 262 A CB -1.040 17.956 19.000 -0.008 0.000 0.818 262 A HN 1.184 nan 8.150 nan 0.000 0.443 263 A N -0.505 122.318 122.820 0.006 0.000 1.972 263 A HA -0.156 4.164 4.320 0.000 0.000 0.219 263 A C 1.875 179.486 177.584 0.046 0.000 1.169 263 A CA 1.684 53.750 52.037 0.049 0.000 0.635 263 A CB -0.399 18.646 19.000 0.075 0.000 0.810 263 A HN 0.645 nan 8.150 nan 0.000 0.446 264 E N -1.093 119.111 120.200 0.008 0.000 2.385 264 E HA 0.122 4.472 4.350 0.000 0.000 0.194 264 E C 1.562 178.170 176.600 0.012 0.000 1.013 264 E CA 0.282 56.689 56.400 0.012 0.000 0.866 264 E CB 0.134 29.827 29.700 -0.012 0.000 0.832 264 E HN 0.594 nan 8.360 nan 0.000 0.500 265 G N 1.226 110.030 108.800 0.006 0.000 3.157 265 G HA2 0.029 3.989 3.960 0.000 0.000 0.206 265 G HA3 0.029 3.989 3.960 0.000 0.000 0.206 265 G C -1.373 173.537 174.900 0.016 0.000 1.903 265 G CA -0.225 44.879 45.100 0.006 0.000 0.771 265 G HN -0.026 nan 8.290 nan 0.000 0.750 266 P HA -0.048 nan 4.420 nan 0.000 0.215 266 P C 1.629 178.951 177.300 0.036 0.000 1.157 266 P CA 1.098 64.211 63.100 0.022 0.000 0.874 266 P CB 0.019 31.726 31.700 0.012 0.000 0.790 267 L N -1.395 119.852 121.223 0.039 0.000 2.627 267 L HA 0.081 4.421 4.340 0.000 0.000 0.233 267 L C 1.388 178.304 176.870 0.077 0.000 1.144 267 L CA -0.222 54.652 54.840 0.058 0.000 0.892 267 L CB -1.174 40.921 42.059 0.060 0.000 1.039 267 L HN -0.108 nan 8.230 nan 0.000 0.442 268 K N 1.056 121.497 120.400 0.068 0.000 2.473 268 K HA 0.311 4.631 4.320 0.000 0.000 0.277 268 K C 1.227 177.872 176.600 0.077 0.000 1.052 268 K CA 0.676 57.017 56.287 0.089 0.000 1.114 268 K CB -0.668 31.869 32.500 0.061 0.000 0.869 268 K HN 0.502 nan 8.250 nan 0.000 0.481 269 G N 0.900 109.778 108.800 0.130 0.000 2.218 269 G HA2 -0.197 3.763 3.960 0.000 0.000 0.216 269 G HA3 -0.197 3.763 3.960 0.000 0.000 0.216 269 G C 0.948 175.822 174.900 -0.043 0.000 0.994 269 G CA 0.489 45.570 45.100 -0.032 0.000 0.637 269 G HN 0.745 nan 8.290 nan 0.000 0.505 270 I N -0.965 119.690 120.570 0.142 0.000 4.046 270 I HA 0.388 4.558 4.170 0.000 0.000 0.285 270 I C 0.562 176.839 176.117 0.266 0.000 1.183 270 I CA -0.037 61.349 61.300 0.144 0.000 1.337 270 I CB 0.433 38.466 38.000 0.055 0.000 1.478 270 I HN 0.119 nan 8.210 nan 0.000 0.452 271 L N 1.823 123.181 121.223 0.225 0.000 2.295 271 L HA 0.760 5.100 4.340 0.000 0.000 0.285 271 L C -0.189 176.757 176.870 0.128 0.000 1.035 271 L CA -0.121 54.824 54.840 0.174 0.000 0.806 271 L CB 1.195 43.325 42.059 0.120 0.000 1.214 271 L HN 0.106 nan 8.230 nan 0.000 0.426 272 A N 4.400 127.209 122.820 -0.018 0.000 2.350 272 A HA 0.717 5.037 4.320 0.000 0.000 0.318 272 A C -1.855 175.765 177.584 0.061 0.000 1.132 272 A CA -0.457 51.459 52.037 -0.201 0.000 0.811 272 A CB 1.067 19.651 19.000 -0.695 0.000 1.313 272 A HN 0.764 nan 8.150 nan 0.000 0.454 273 Y N -0.160 120.103 120.300 -0.061 0.000 2.470 273 Y HA 0.631 5.181 4.550 0.000 0.000 0.341 273 Y C -0.400 175.505 175.900 0.009 0.000 1.021 273 Y CA -0.056 58.049 58.100 0.008 0.000 1.025 273 Y CB 2.128 40.601 38.460 0.021 0.000 1.266 273 Y HN 0.891 nan 8.280 nan 0.000 0.448 274 T N 3.897 118.117 114.554 -0.556 0.000 2.894 274 T HA 0.350 4.700 4.350 0.000 0.000 0.309 274 T C -0.495 173.938 174.700 -0.445 0.000 1.208 274 T CA -0.456 61.428 62.100 -0.360 0.000 1.016 274 T CB 1.762 70.543 68.868 -0.145 0.000 1.192 274 T HN 0.869 nan 8.240 nan 0.000 0.491 275 E N 0.999 121.058 120.200 -0.235 0.000 2.562 275 E HA 0.149 4.499 4.350 0.000 0.000 0.214 275 E C -0.751 175.802 176.600 -0.079 0.000 0.979 275 E CA -0.266 56.046 56.400 -0.147 0.000 1.002 275 E CB 0.550 30.213 29.700 -0.061 0.000 1.048 275 E HN 0.535 nan 8.360 nan 0.000 0.488 276 D N 2.166 122.520 120.400 -0.077 0.000 2.304 276 D HA 0.036 4.676 4.640 0.000 0.000 0.247 276 D C 0.010 176.275 176.300 -0.058 0.000 1.089 276 D CA 0.155 54.119 54.000 -0.060 0.000 0.910 276 D CB 0.759 41.520 40.800 -0.065 0.000 1.199 276 D HN -0.027 nan 8.370 nan 0.000 0.426 277 E N 2.321 122.491 120.200 -0.049 0.000 1.802 277 E HA 0.176 4.526 4.350 0.000 0.000 0.265 277 E C 0.313 176.874 176.600 -0.065 0.000 1.168 277 E CA -0.132 56.243 56.400 -0.042 0.000 1.033 277 E CB -0.132 29.548 29.700 -0.034 0.000 1.095 277 E HN 0.439 nan 8.360 nan 0.000 0.436 278 I N -0.948 119.567 120.570 -0.092 0.000 3.062 278 I HA 0.638 4.808 4.170 0.000 0.000 0.318 278 I C 0.264 176.234 176.117 -0.246 0.000 1.026 278 I CA -1.143 60.041 61.300 -0.194 0.000 1.096 278 I CB 1.431 39.250 38.000 -0.302 0.000 1.348 278 I HN 0.087 nan 8.210 nan 0.000 0.543 279 V N 0.702 120.381 119.914 -0.392 0.000 3.182 279 V HA 0.373 4.493 4.120 0.000 0.000 0.308 279 V C 0.770 176.464 176.094 -0.667 0.000 1.240 279 V CA -0.739 61.312 62.300 -0.415 0.000 1.063 279 V CB 1.370 33.103 31.823 -0.150 0.000 1.076 279 V HN 1.000 nan 8.190 nan 0.000 0.446 280 L N 1.070 121.994 121.223 -0.499 0.000 2.026 280 L HA -0.252 4.088 4.340 0.000 0.000 0.231 280 L C 2.581 179.251 176.870 -0.332 0.000 1.095 280 L CA 2.877 57.495 54.840 -0.370 0.000 0.810 280 L CB -0.813 41.206 42.059 -0.066 0.000 0.909 280 L HN 0.946 nan 8.230 nan 0.000 0.444 281 Q N -0.596 119.062 119.800 -0.236 0.000 2.297 281 Q HA -0.200 4.140 4.340 0.000 0.000 0.208 281 Q C 1.845 177.716 176.000 -0.215 0.000 0.981 281 Q CA 1.585 57.270 55.803 -0.196 0.000 0.876 281 Q CB -0.617 28.031 28.738 -0.150 0.000 0.921 281 Q HN 0.695 nan 8.270 nan 0.000 0.446 282 D N 0.191 120.419 120.400 -0.286 0.000 2.317 282 D HA -0.068 4.572 4.640 0.000 0.000 0.211 282 D C 1.608 177.759 176.300 -0.248 0.000 0.966 282 D CA 0.503 54.347 54.000 -0.261 0.000 0.876 282 D CB 0.170 40.794 40.800 -0.293 0.000 0.927 282 D HN 0.423 nan 8.370 nan 0.000 0.519 283 I N -2.388 118.008 120.570 -0.290 0.000 3.956 283 I HA 0.094 4.264 4.170 0.000 0.000 0.333 283 I C 0.355 176.443 176.117 -0.049 0.000 1.302 283 I CA -0.344 60.859 61.300 -0.162 0.000 1.122 283 I CB -0.171 37.715 38.000 -0.191 0.000 1.013 283 I HN -0.385 nan 8.210 nan 0.000 0.405 284 V N 3.750 123.609 119.914 -0.092 0.000 2.493 284 V HA 0.007 4.127 4.120 0.000 0.000 0.292 284 V C 1.014 177.094 176.094 -0.023 0.000 1.016 284 V CA 0.629 62.898 62.300 -0.051 0.000 1.097 284 V CB 0.128 31.865 31.823 -0.144 0.000 0.947 284 V HN 0.737 nan 8.190 nan 0.000 0.479 285 M N 2.230 121.883 119.600 0.090 0.000 2.985 285 M HA -0.146 4.334 4.480 0.000 0.000 0.222 285 M C -0.226 176.091 176.300 0.027 0.000 0.535 285 M CA 0.497 55.713 55.300 -0.140 0.000 0.813 285 M CB -0.659 31.717 32.600 -0.372 0.000 2.924 285 M HN 0.795 nan 8.290 nan 0.000 0.437 286 D N 1.256 121.786 120.400 0.218 0.000 2.249 286 D HA 0.306 4.946 4.640 0.000 0.000 0.246 286 D C -1.647 174.901 176.300 0.413 0.000 1.114 286 D CA -1.241 52.925 54.000 0.277 0.000 0.854 286 D CB 1.385 42.315 40.800 0.216 0.000 1.132 286 D HN 0.195 nan 8.370 nan 0.000 0.461 287 P HA -0.069 nan 4.420 nan 0.000 0.229 287 P C 0.068 177.397 177.300 0.049 0.000 1.160 287 P CA 0.383 63.576 63.100 0.156 0.000 0.777 287 P CB 0.392 32.112 31.700 0.034 0.000 0.814 288 H N -0.511 118.634 119.070 0.126 0.000 2.836 288 H HA 0.112 4.668 4.556 0.000 0.000 0.368 288 H C 1.764 177.168 175.328 0.127 0.000 1.164 288 H CA 0.710 56.822 56.048 0.107 0.000 1.425 288 H CB 0.551 30.388 29.762 0.125 0.000 1.414 288 H HN -0.104 nan 8.280 nan 0.000 0.614 289 S N 0.019 115.862 115.700 0.238 0.000 2.425 289 S HA 0.006 4.476 4.470 0.000 0.000 0.225 289 S C 0.124 174.843 174.600 0.198 0.000 1.024 289 S CA 0.792 59.094 58.200 0.171 0.000 0.951 289 S CB 0.195 63.448 63.200 0.088 0.000 0.796 289 S HN 0.709 nan 8.310 nan 0.000 0.498 290 S N 0.101 115.936 115.700 0.225 0.000 2.563 290 S HA 0.605 5.075 4.470 0.000 0.000 0.279 290 S C -1.428 173.299 174.600 0.212 0.000 1.155 290 S CA -0.898 57.437 58.200 0.225 0.000 0.928 290 S CB 0.708 63.989 63.200 0.136 0.000 1.107 290 S HN 0.067 nan 8.310 nan 0.000 0.462 291 I N 3.035 123.758 120.570 0.255 0.000 2.362 291 I HA 0.425 4.595 4.170 0.000 0.000 0.289 291 I C -0.447 175.814 176.117 0.241 0.000 0.994 291 I CA -0.771 60.650 61.300 0.201 0.000 1.158 291 I CB 2.013 40.146 38.000 0.221 0.000 1.315 291 I HN 0.580 nan 8.210 nan 0.000 0.451 292 V N 5.332 125.348 119.914 0.170 0.000 2.408 292 V HA 0.093 4.213 4.120 0.000 0.000 0.267 292 V C 0.243 176.375 176.094 0.064 0.000 1.047 292 V CA -0.308 62.086 62.300 0.157 0.000 0.937 292 V CB 1.026 32.986 31.823 0.229 0.000 0.999 292 V HN 0.630 nan 8.190 nan 0.000 0.472 293 D N 4.717 125.193 120.400 0.126 0.000 2.517 293 D HA 0.290 4.930 4.640 0.000 0.000 0.220 293 D C 1.145 177.439 176.300 -0.010 0.000 1.158 293 D CA 0.211 54.264 54.000 0.089 0.000 0.992 293 D CB 1.384 42.295 40.800 0.185 0.000 1.058 293 D HN 0.632 nan 8.370 nan 0.000 0.516 294 A N 4.120 126.841 122.820 -0.165 0.000 1.986 294 A HA -0.209 4.111 4.320 0.000 0.000 0.220 294 A C 1.976 179.547 177.584 -0.022 0.000 1.171 294 A CA 1.240 53.209 52.037 -0.113 0.000 0.640 294 A CB -0.156 18.646 19.000 -0.330 0.000 0.811 294 A HN 0.471 nan 8.150 nan 0.000 0.451 295 K N -0.743 119.630 120.400 -0.046 0.000 2.504 295 K HA 0.151 4.471 4.320 0.000 0.000 0.195 295 K C 0.924 177.505 176.600 -0.033 0.000 1.036 295 K CA 0.436 56.707 56.287 -0.026 0.000 0.984 295 K CB -0.136 32.343 32.500 -0.035 0.000 0.788 295 K HN 0.526 nan 8.250 nan 0.000 0.488 296 L N 0.262 121.458 121.223 -0.045 0.000 2.607 296 L HA 0.063 4.403 4.340 0.000 0.000 0.228 296 L C 0.372 177.312 176.870 0.117 0.000 1.123 296 L CA -0.049 54.731 54.840 -0.102 0.000 0.890 296 L CB 0.209 41.991 42.059 -0.462 0.000 1.103 296 L HN -0.089 nan 8.230 nan 0.000 0.468 297 T N 2.530 117.168 114.554 0.140 0.000 2.867 297 T HA 0.120 4.470 4.350 0.000 0.000 0.297 297 T C 0.235 175.001 174.700 0.110 0.000 0.989 297 T CA 0.416 62.611 62.100 0.157 0.000 1.159 297 T CB 0.395 69.337 68.868 0.122 0.000 0.928 297 T HN 0.126 nan 8.240 nan 0.000 0.538 298 K N 1.402 121.866 120.400 0.106 0.000 2.340 298 K HA 0.796 5.116 4.320 0.000 0.000 0.244 298 K C -0.967 175.644 176.600 0.019 0.000 0.973 298 K CA -1.113 55.210 56.287 0.061 0.000 0.828 298 K CB 2.583 35.127 32.500 0.073 0.000 1.226 298 K HN 0.573 nan 8.250 nan 0.000 0.437 299 A N 2.565 125.384 122.820 -0.001 0.000 2.466 299 A HA 0.495 4.815 4.320 0.000 0.000 0.284 299 A C -1.151 176.415 177.584 -0.030 0.000 1.049 299 A CA -0.650 51.369 52.037 -0.031 0.000 0.760 299 A CB 0.715 19.682 19.000 -0.056 0.000 1.274 299 A HN 0.591 nan 8.150 nan 0.000 0.412 303 N N 0.450 119.112 118.700 -0.063 0.000 2.204 303 N HA 0.256 4.996 4.740 0.000 0.000 0.219 303 N C 0.396 175.861 175.510 -0.076 0.000 1.151 303 N CA -0.138 52.864 53.050 -0.080 0.000 0.867 303 N CB 0.776 39.230 38.487 -0.055 0.000 1.043 303 N HN 0.442 nan 8.380 nan 0.000 0.516 304 M N 1.303 120.865 119.600 -0.064 0.000 2.101 304 M HA 0.377 4.857 4.480 0.000 0.000 0.340 304 M C -1.526 174.736 176.300 -0.062 0.000 1.057 304 M CA -0.644 54.623 55.300 -0.056 0.000 0.984 304 M CB 1.624 34.201 32.600 -0.038 0.000 1.560 304 M HN -0.158 nan 8.290 nan 0.000 0.435 305 V N 5.208 125.079 119.914 -0.072 0.000 2.919 305 V HA 0.646 4.766 4.120 0.000 0.000 0.316 305 V C -1.243 174.815 176.094 -0.059 0.000 1.077 305 V CA -0.636 61.623 62.300 -0.069 0.000 0.977 305 V CB 2.457 34.220 31.823 -0.099 0.000 1.039 305 V HN 0.887 nan 8.190 nan 0.000 0.441 306 K N 3.593 123.968 120.400 -0.041 0.000 2.507 306 K HA 0.760 5.080 4.320 0.000 0.000 0.252 306 K C -2.069 174.502 176.600 -0.049 0.000 0.943 306 K CA -0.448 55.788 56.287 -0.085 0.000 0.808 306 K CB 2.029 34.495 32.500 -0.056 0.000 1.142 306 K HN 0.510 nan 8.250 nan 0.000 0.426 307 V N 4.531 124.362 119.914 -0.139 0.000 2.876 307 V HA 0.597 4.717 4.120 0.000 0.000 0.312 307 V C -1.132 174.886 176.094 -0.127 0.000 1.085 307 V CA -0.797 61.502 62.300 -0.002 0.000 0.945 307 V CB 1.671 33.505 31.823 0.020 0.000 1.017 307 V HN 0.611 nan 8.190 nan 0.000 0.428 308 F N 1.499 121.428 119.950 -0.034 0.000 2.561 308 F HA 0.892 5.418 4.527 -0.000 0.000 0.321 308 F C 0.258 176.002 175.800 -0.094 0.000 1.065 308 F CA -0.761 57.177 58.000 -0.104 0.000 0.934 308 F CB 2.248 41.121 39.000 -0.212 0.000 1.215 308 F HN 0.589 nan 8.300 nan 0.000 0.471 309 A N 1.872 124.741 122.820 0.081 0.000 2.456 309 A HA 0.598 4.918 4.320 0.000 0.000 0.288 309 A C -1.824 175.861 177.584 0.168 0.000 1.042 309 A CA -0.766 51.349 52.037 0.129 0.000 0.738 309 A CB 0.279 19.376 19.000 0.162 0.000 1.266 309 A HN 0.745 nan 8.150 nan 0.000 0.407 310 W N 1.009 122.443 121.300 0.223 0.000 2.183 310 W HA 0.599 5.259 4.660 -0.000 0.000 0.348 310 W C 0.067 176.775 176.519 0.316 0.000 1.257 310 W CA 0.698 58.156 57.345 0.188 0.000 1.324 310 W CB 0.618 30.126 29.460 0.080 0.000 1.144 310 W HN 0.726 nan 8.180 nan 0.000 0.622 311 Y N -1.136 119.383 120.300 0.365 0.000 2.521 311 Y HA 0.249 4.799 4.550 0.000 0.000 0.328 311 Y C -1.313 174.718 175.900 0.218 0.000 1.151 311 Y CA -1.908 56.348 58.100 0.260 0.000 1.054 311 Y CB 0.616 39.202 38.460 0.211 0.000 1.338 311 Y HN 0.305 nan 8.280 nan 0.000 0.453 312 D N 3.665 124.244 120.400 0.298 0.000 2.393 312 D HA 0.069 4.709 4.640 0.000 0.000 0.232 312 D C 0.718 177.174 176.300 0.261 0.000 1.192 312 D CA -0.083 54.038 54.000 0.202 0.000 0.882 312 D CB 0.508 41.477 40.800 0.280 0.000 1.038 312 D HN 0.814 nan 8.370 nan 0.000 0.499 313 N N 2.866 121.640 118.700 0.122 0.000 2.586 313 N HA -0.191 4.549 4.740 0.000 0.000 0.191 313 N C 0.618 176.259 175.510 0.219 0.000 1.085 313 N CA 0.897 54.082 53.050 0.225 0.000 0.921 313 N CB 0.277 38.784 38.487 0.032 0.000 0.954 313 N HN 0.578 nan 8.380 nan 0.000 0.448 314 E N -0.895 119.456 120.200 0.252 0.000 2.288 314 E HA 0.047 4.397 4.350 0.000 0.000 0.200 314 E C 1.356 178.112 176.600 0.260 0.000 0.880 314 E CA -0.302 56.257 56.400 0.266 0.000 0.971 314 E CB -0.068 29.836 29.700 0.340 0.000 0.954 314 E HN 0.311 nan 8.360 nan 0.000 0.489 315 W N 1.566 122.900 121.300 0.057 0.000 2.488 315 W HA -0.020 4.640 4.660 -0.000 0.000 0.304 315 W C 2.012 178.548 176.519 0.029 0.000 1.175 315 W CA 1.701 58.998 57.345 -0.079 0.000 1.365 315 W CB -0.176 29.188 29.460 -0.159 0.000 1.131 315 W HN 0.102 nan 8.180 nan 0.000 0.520 316 G N -0.074 108.880 108.800 0.256 0.000 2.491 316 G HA2 -0.413 3.547 3.960 0.000 0.000 0.218 316 G HA3 -0.413 3.547 3.960 0.000 0.000 0.218 316 G C 1.304 176.259 174.900 0.092 0.000 1.180 316 G CA 1.418 46.620 45.100 0.171 0.000 0.774 316 G HN 0.407 nan 8.290 nan 0.000 0.562 317 Y N 1.950 122.285 120.300 0.058 0.000 2.097 317 Y HA -0.051 4.499 4.550 0.000 0.000 0.282 317 Y C 3.006 178.859 175.900 -0.077 0.000 1.152 317 Y CA 1.903 60.012 58.100 0.015 0.000 1.136 317 Y CB -0.477 38.026 38.460 0.072 0.000 0.975 317 Y HN 0.259 nan 8.280 nan 0.000 0.498 318 A N 0.539 123.384 122.820 0.042 0.000 1.986 318 A HA -0.269 4.051 4.320 0.000 0.000 0.220 318 A C 2.099 179.461 177.584 -0.370 0.000 1.171 318 A CA 2.017 53.947 52.037 -0.179 0.000 0.640 318 A CB -0.930 17.946 19.000 -0.206 0.000 0.811 318 A HN 0.720 nan 8.150 nan 0.000 0.451 319 N N -0.887 117.565 118.700 -0.414 0.000 2.188 319 N HA -0.122 4.618 4.740 0.000 0.000 0.184 319 N C 1.802 177.117 175.510 -0.324 0.000 1.018 319 N CA 0.791 53.604 53.050 -0.394 0.000 0.858 319 N CB -0.145 38.132 38.487 -0.349 0.000 0.989 319 N HN 0.310 nan 8.380 nan 0.000 0.426 320 R N 0.984 121.279 120.500 -0.341 0.000 2.081 320 R HA -0.037 4.303 4.340 0.000 0.000 0.235 320 R C 2.284 178.353 176.300 -0.385 0.000 1.131 320 R CA 0.579 56.467 56.100 -0.354 0.000 0.960 320 R CB -1.146 28.923 30.300 -0.384 0.000 0.856 320 R HN 0.119 nan 8.270 nan 0.000 0.436 321 V N 1.341 120.973 119.914 -0.470 0.000 2.295 321 V HA -0.236 3.884 4.120 0.000 0.000 0.246 321 V C 2.566 178.505 176.094 -0.258 0.000 1.049 321 V CA 1.932 64.018 62.300 -0.357 0.000 1.024 321 V CB -0.984 30.661 31.823 -0.297 0.000 0.648 321 V HN 0.317 nan 8.190 nan 0.000 0.447 322 A N -0.081 122.586 122.820 -0.255 0.000 1.877 322 A HA -0.256 4.064 4.320 0.000 0.000 0.216 322 A C 2.013 179.474 177.584 -0.205 0.000 1.186 322 A CA 1.991 53.900 52.037 -0.214 0.000 0.620 322 A CB -0.691 18.172 19.000 -0.229 0.000 0.822 322 A HN 0.530 nan 8.150 nan 0.000 0.443 323 D N -0.481 119.784 120.400 -0.225 0.000 2.133 323 D HA -0.153 4.487 4.640 0.000 0.000 0.195 323 D C 1.825 177.997 176.300 -0.214 0.000 0.997 323 D CA 1.385 55.257 54.000 -0.213 0.000 0.840 323 D CB -0.341 40.320 40.800 -0.232 0.000 0.947 323 D HN 0.377 nan 8.370 nan 0.000 0.452 324 L N 0.163 121.247 121.223 -0.232 0.000 2.044 324 L HA -0.087 4.253 4.340 0.000 0.000 0.205 324 L C 2.358 179.093 176.870 -0.224 0.000 1.075 324 L CA 0.965 55.660 54.840 -0.241 0.000 0.747 324 L CB -0.327 41.584 42.059 -0.246 0.000 0.903 324 L HN -0.149 nan 8.230 nan 0.000 0.435 325 V N 0.066 119.865 119.914 -0.191 0.000 2.287 325 V HA -0.360 3.760 4.120 0.000 0.000 0.248 325 V C 2.588 178.601 176.094 -0.135 0.000 1.053 325 V CA 2.268 64.475 62.300 -0.156 0.000 1.027 325 V CB -0.406 31.337 31.823 -0.133 0.000 0.646 325 V HN 0.694 nan 8.190 nan 0.000 0.447 326 E N -0.740 119.380 120.200 -0.134 0.000 2.265 326 E HA -0.242 4.108 4.350 0.000 0.000 0.196 326 E C 2.022 178.562 176.600 -0.099 0.000 0.996 326 E CA 1.355 57.689 56.400 -0.109 0.000 0.832 326 E CB -0.067 29.564 29.700 -0.116 0.000 0.756 326 E HN 0.537 nan 8.360 nan 0.000 0.491 327 L N -0.137 121.007 121.223 -0.132 0.000 2.034 327 L HA -0.063 4.277 4.340 0.000 0.000 0.203 327 L C 2.248 179.062 176.870 -0.093 0.000 1.074 327 L CA 1.163 55.937 54.840 -0.111 0.000 0.748 327 L CB -0.598 41.366 42.059 -0.159 0.000 0.905 327 L HN 0.013 nan 8.230 nan 0.000 0.439 328 V N 0.347 120.138 119.914 -0.203 0.000 2.363 328 V HA -0.361 3.759 4.120 0.000 0.000 0.254 328 V C 2.584 178.682 176.094 0.006 0.000 1.074 328 V CA 2.335 64.544 62.300 -0.153 0.000 1.069 328 V CB -0.702 30.996 31.823 -0.208 0.000 0.659 328 V HN 0.463 nan 8.190 nan 0.000 0.455 329 L N -0.320 120.887 121.223 -0.026 0.000 2.095 329 L HA -0.106 4.234 4.340 0.000 0.000 0.204 329 L C 2.964 179.843 176.870 0.015 0.000 1.080 329 L CA 1.607 56.446 54.840 -0.003 0.000 0.759 329 L CB -0.806 41.239 42.059 -0.025 0.000 0.914 329 L HN 0.337 nan 8.230 nan 0.000 0.439 330 R N 1.210 121.715 120.500 0.007 0.000 2.397 330 R HA -0.099 4.241 4.340 0.000 0.000 0.213 330 R C 1.464 177.792 176.300 0.047 0.000 1.102 330 R CA 1.141 57.251 56.100 0.018 0.000 1.040 330 R CB -1.133 29.170 30.300 0.006 0.000 0.844 330 R HN 0.445 nan 8.270 nan 0.000 0.478 331 K N -0.662 119.785 120.400 0.078 0.000 2.676 331 K HA 0.281 4.601 4.320 0.000 0.000 0.205 331 K C 0.017 176.666 176.600 0.082 0.000 1.084 331 K CA 0.071 56.416 56.287 0.097 0.000 1.057 331 K CB 0.848 33.455 32.500 0.178 0.000 0.791 331 K HN 0.488 nan 8.250 nan 0.000 0.484 332 G N 1.124 109.960 108.800 0.061 0.000 3.320 332 G HA2 -0.218 3.742 3.960 0.000 0.000 0.430 332 G HA3 -0.218 3.742 3.960 0.000 0.000 0.430 332 G C 0.074 175.015 174.900 0.069 0.000 0.806 332 G CA -0.034 45.097 45.100 0.051 0.000 0.746 332 G HN 0.273 nan 8.290 nan 0.000 0.414 333 V N 0.000 119.951 119.914 0.061 0.000 2.409 333 V HA 0.000 4.120 4.120 0.000 0.000 0.244 333 V CA 0.000 62.343 62.300 0.071 0.000 1.235 333 V CB 0.000 31.852 31.823 0.048 0.000 1.184 333 V HN 0.000 nan 8.190 nan 0.000 0.556