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 1nw4_1_E DATA FIRST_RESID 3 DATA SEQUENCE NLLRHLKISK EQITPVVLVV GDPGRVDKIK VVCDSYVDLA YNREYKSVEC DATA SEQUENCE HYKGQKFLCV SHGVGSAGCA VCFEELCQNG AKVIIRAGSC GSLQPDLIKR DATA SEQUENCE GDICICNAAV REDRVSHLLI HGDFPAVGDF DVYDTLNKCA QELNVPVFNG DATA SEQUENCE ISVSSDMYYP NKIIPSRLED YSKANAAVVE MELATLMVIG TLRKVKTGGI DATA SEQUENCE LIVDGCPFKW DEGDFDNNLV PHQLENMIKI ALGACAKLAT KYA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.511 175.510 0.002 0.000 1.280 3 N CA 0.000 53.050 53.050 0.000 0.000 0.885 3 N CB 0.000 38.485 38.487 -0.003 0.000 1.341 4 L N 1.092 122.314 121.223 -0.002 0.000 2.334 4 L HA 0.574 4.914 4.340 -0.000 0.000 0.270 4 L C 0.257 177.123 176.870 -0.006 0.000 1.018 4 L CA -0.960 53.880 54.840 -0.000 0.000 0.811 4 L CB 1.114 43.173 42.059 -0.000 0.000 1.271 4 L HN 0.307 nan 8.230 nan 0.000 0.443 5 L N 1.552 122.775 121.223 -0.000 0.000 2.453 5 L HA 0.139 4.479 4.340 -0.000 0.000 0.272 5 L C 1.568 178.426 176.870 -0.021 0.000 1.182 5 L CA -0.079 54.761 54.840 -0.001 0.000 0.858 5 L CB 0.291 42.353 42.059 0.005 0.000 1.120 5 L HN 0.661 nan 8.230 nan 0.000 0.474 6 R N 1.132 121.613 120.500 -0.031 0.000 2.113 6 R HA -0.222 4.118 4.340 -0.000 0.000 0.244 6 R C 1.528 177.652 176.300 -0.294 0.000 1.142 6 R CA 2.003 58.014 56.100 -0.149 0.000 0.953 6 R CB -0.212 29.992 30.300 -0.161 0.000 0.860 6 R HN 0.673 nan 8.270 nan 0.000 0.438 7 H N -1.115 117.903 119.070 -0.086 0.000 2.506 7 H HA 0.160 4.716 4.556 -0.000 0.000 0.289 7 H C 1.834 177.113 175.328 -0.082 0.000 1.009 7 H CA 0.448 56.435 56.048 -0.102 0.000 1.303 7 H CB 0.159 29.752 29.762 -0.283 0.000 1.453 7 H HN -0.002 nan 8.280 nan 0.000 0.526 8 L N 0.286 121.496 121.223 -0.022 0.000 2.291 8 L HA -0.041 4.299 4.340 -0.000 0.000 0.214 8 L C 0.338 177.250 176.870 0.071 0.000 1.120 8 L CA 0.504 55.360 54.840 0.027 0.000 0.799 8 L CB -0.066 41.990 42.059 -0.005 0.000 0.925 8 L HN 0.187 nan 8.230 nan 0.000 0.446 9 K N 1.000 121.422 120.400 0.036 0.000 3.117 9 K HA -0.171 4.149 4.320 -0.000 0.000 0.269 9 K C -0.297 176.327 176.600 0.039 0.000 1.098 9 K CA 0.924 57.231 56.287 0.032 0.000 0.785 9 K CB -2.211 30.316 32.500 0.045 0.000 1.242 9 K HN 0.599 nan 8.250 nan 0.000 0.491 10 I N -3.087 117.504 120.570 0.035 0.000 3.002 10 I HA 0.563 4.733 4.170 -0.000 0.000 0.310 10 I C 0.586 176.719 176.117 0.026 0.000 1.087 10 I CA -0.996 60.326 61.300 0.037 0.000 1.017 10 I CB 2.354 40.383 38.000 0.047 0.000 1.226 10 I HN 0.051 nan 8.210 nan 0.000 0.443 11 S N 2.186 117.901 115.700 0.025 0.000 2.652 11 S HA 0.290 4.760 4.470 -0.000 0.000 0.270 11 S C 0.818 175.430 174.600 0.020 0.000 1.243 11 S CA -0.559 57.653 58.200 0.020 0.000 0.999 11 S CB 1.842 65.053 63.200 0.018 0.000 0.973 11 S HN 0.926 nan 8.310 nan 0.000 0.544 12 K N 0.988 121.398 120.400 0.016 0.000 2.063 12 K HA -0.179 4.141 4.320 -0.000 0.000 0.208 12 K C 1.703 178.313 176.600 0.017 0.000 1.048 12 K CA 1.843 58.139 56.287 0.016 0.000 0.928 12 K CB -0.314 32.194 32.500 0.012 0.000 0.713 12 K HN 0.800 nan 8.250 nan 0.000 0.442 13 E N 0.585 120.796 120.200 0.018 0.000 2.265 13 E HA -0.224 4.126 4.350 -0.000 0.000 0.196 13 E C 1.445 178.059 176.600 0.023 0.000 0.996 13 E CA 1.144 57.556 56.400 0.019 0.000 0.832 13 E CB -0.258 29.453 29.700 0.018 0.000 0.756 13 E HN 0.562 nan 8.360 nan 0.000 0.491 14 Q N 0.248 120.065 119.800 0.027 0.000 2.444 14 Q HA 0.205 4.545 4.340 -0.000 0.000 0.206 14 Q C 0.451 176.473 176.000 0.037 0.000 0.948 14 Q CA 0.001 55.824 55.803 0.035 0.000 0.946 14 Q CB 0.291 29.052 28.738 0.039 0.000 1.027 14 Q HN 0.287 nan 8.270 nan 0.000 0.513 15 I N 2.158 122.746 120.570 0.030 0.000 2.352 15 I HA 0.058 4.228 4.170 -0.000 0.000 0.290 15 I C 0.631 176.759 176.117 0.019 0.000 1.036 15 I CA -0.379 60.938 61.300 0.028 0.000 1.336 15 I CB 1.210 39.222 38.000 0.020 0.000 1.407 15 I HN 0.029 nan 8.210 nan 0.000 0.497 16 T N 3.921 118.490 114.554 0.025 0.000 2.899 16 T HA 0.311 4.661 4.350 -0.000 0.000 0.284 16 T C -1.515 173.164 174.700 -0.034 0.000 1.004 16 T CA -1.739 60.370 62.100 0.015 0.000 1.043 16 T CB 1.407 70.307 68.868 0.052 0.000 1.013 16 T HN 0.368 nan 8.240 nan 0.000 0.518 17 P HA -0.017 nan 4.420 nan 0.000 0.216 17 P C 0.285 177.401 177.300 -0.306 0.000 1.150 17 P CA 0.562 63.504 63.100 -0.263 0.000 0.837 17 P CB -0.037 31.425 31.700 -0.397 0.000 0.786 18 V N 0.666 120.482 119.914 -0.164 0.000 2.483 18 V HA 0.310 4.430 4.120 -0.000 0.000 0.295 18 V C 0.137 176.221 176.094 -0.016 0.000 1.035 18 V CA -0.667 61.556 62.300 -0.128 0.000 0.896 18 V CB 2.352 34.113 31.823 -0.103 0.000 0.986 18 V HN -0.248 nan 8.190 nan 0.000 0.447 19 V N 5.347 125.233 119.914 -0.046 0.000 2.709 19 V HA 0.463 4.583 4.120 -0.000 0.000 0.308 19 V C -0.773 175.313 176.094 -0.013 0.000 1.062 19 V CA -0.663 61.652 62.300 0.025 0.000 0.901 19 V CB 1.985 33.831 31.823 0.038 0.000 1.003 19 V HN 0.687 nan 8.190 nan 0.000 0.425 20 L N 7.072 128.319 121.223 0.039 0.000 2.262 20 L HA 0.759 5.099 4.340 -0.000 0.000 0.288 20 L C -0.245 176.664 176.870 0.066 0.000 1.035 20 L CA -0.028 54.816 54.840 0.007 0.000 0.820 20 L CB 1.406 43.472 42.059 0.011 0.000 1.204 20 L HN 0.604 nan 8.230 nan 0.000 0.424 21 V N 4.599 124.565 119.914 0.086 0.000 2.630 21 V HA 0.947 5.067 4.120 -0.000 0.000 0.305 21 V C -0.264 175.881 176.094 0.086 0.000 1.046 21 V CA -0.262 62.139 62.300 0.168 0.000 0.934 21 V CB 1.455 33.538 31.823 0.434 0.000 1.003 21 V HN 0.782 nan 8.190 nan 0.000 0.451 22 V N 0.828 120.670 119.914 -0.118 0.000 3.160 22 V HA 0.921 5.041 4.120 -0.000 0.000 0.310 22 V C 0.913 176.553 176.094 -0.758 0.000 1.181 22 V CA 0.152 62.288 62.300 -0.274 0.000 1.047 22 V CB 1.207 32.946 31.823 -0.140 0.000 1.068 22 V HN 1.056 nan 8.190 nan 0.000 0.441 23 G N -0.005 108.496 108.800 -0.498 0.000 2.408 23 G HA2 0.014 3.974 3.960 -0.000 0.000 0.213 23 G HA3 0.014 3.974 3.960 -0.000 0.000 0.213 23 G C 0.239 175.015 174.900 -0.207 0.000 1.177 23 G CA 0.997 45.869 45.100 -0.380 0.000 0.802 23 G HN 0.847 nan 8.290 nan 0.000 0.533 24 D N 0.516 120.829 120.400 -0.145 0.000 2.280 24 D HA 0.271 4.911 4.640 -0.000 0.000 0.243 24 D C -0.993 175.231 176.300 -0.127 0.000 1.129 24 D CA -2.555 51.379 54.000 -0.110 0.000 0.848 24 D CB 2.086 42.838 40.800 -0.080 0.000 1.107 24 D HN 0.002 nan 8.370 nan 0.000 0.471 25 P HA -0.097 nan 4.420 nan 0.000 0.218 25 P C 1.306 178.477 177.300 -0.214 0.000 1.148 25 P CA 0.854 63.842 63.100 -0.187 0.000 0.822 25 P CB 0.174 31.766 31.700 -0.179 0.000 0.784 26 G N 0.280 108.992 108.800 -0.146 0.000 2.448 26 G HA2 -0.255 3.704 3.960 -0.000 0.000 0.219 26 G HA3 -0.255 3.704 3.960 -0.000 0.000 0.219 26 G C 1.895 176.718 174.900 -0.127 0.000 1.127 26 G CA 0.461 45.484 45.100 -0.129 0.000 0.766 26 G HN 0.224 nan 8.290 nan 0.000 0.552 27 R N 0.525 120.953 120.500 -0.120 0.000 2.115 27 R HA 0.016 4.356 4.340 -0.000 0.000 0.226 27 R C 2.508 178.735 176.300 -0.123 0.000 1.100 27 R CA 1.432 57.468 56.100 -0.108 0.000 0.980 27 R CB -0.900 29.343 30.300 -0.094 0.000 0.875 27 R HN 0.279 nan 8.270 nan 0.000 0.445 28 V N 0.183 120.010 119.914 -0.145 0.000 2.626 28 V HA -0.130 3.990 4.120 -0.000 0.000 0.252 28 V C 0.996 176.973 176.094 -0.195 0.000 1.067 28 V CA 2.299 64.510 62.300 -0.148 0.000 1.081 28 V CB -0.312 31.427 31.823 -0.141 0.000 0.686 28 V HN 0.245 nan 8.190 nan 0.000 0.468 29 D N 0.374 120.645 120.400 -0.215 0.000 2.183 29 D HA -0.080 4.560 4.640 -0.000 0.000 0.203 29 D C 2.159 178.332 176.300 -0.211 0.000 0.969 29 D CA 1.272 55.122 54.000 -0.250 0.000 0.842 29 D CB -0.123 40.548 40.800 -0.214 0.000 0.957 29 D HN 0.542 nan 8.370 nan 0.000 0.484 30 K N 0.085 120.394 120.400 -0.152 0.000 2.365 30 K HA 0.079 4.399 4.320 -0.000 0.000 0.199 30 K C 1.986 178.518 176.600 -0.112 0.000 1.045 30 K CA 0.319 56.538 56.287 -0.114 0.000 0.962 30 K CB 0.503 32.952 32.500 -0.086 0.000 0.759 30 K HN 0.181 nan 8.250 nan 0.000 0.469 31 I N 1.506 121.997 120.570 -0.130 0.000 2.628 31 I HA -0.191 3.979 4.170 -0.000 0.000 0.255 31 I C 2.281 178.316 176.117 -0.136 0.000 1.119 31 I CA 0.679 61.910 61.300 -0.115 0.000 1.448 31 I CB -0.071 37.876 38.000 -0.090 0.000 1.133 31 I HN 0.100 nan 8.210 nan 0.000 0.438 32 K N 1.117 121.393 120.400 -0.207 0.000 2.152 32 K HA -0.121 4.199 4.320 -0.000 0.000 0.206 32 K C 1.811 178.311 176.600 -0.165 0.000 1.048 32 K CA 1.364 57.494 56.287 -0.262 0.000 0.933 32 K CB -0.679 31.445 32.500 -0.628 0.000 0.721 32 K HN 0.117 nan 8.250 nan 0.000 0.447 33 V N 2.293 122.101 119.914 -0.176 0.000 2.759 33 V HA -0.155 3.965 4.120 -0.000 0.000 0.256 33 V C 2.249 178.354 176.094 0.018 0.000 1.080 33 V CA 1.529 63.812 62.300 -0.028 0.000 1.101 33 V CB 0.184 31.979 31.823 -0.047 0.000 0.698 33 V HN 0.501 nan 8.190 nan 0.000 0.477 34 V N -3.965 115.936 119.914 -0.022 0.000 3.649 34 V HA 0.166 4.286 4.120 -0.000 0.000 0.275 34 V C 1.052 177.151 176.094 0.009 0.000 1.281 34 V CA -0.405 61.890 62.300 -0.008 0.000 1.143 34 V CB -1.021 30.775 31.823 -0.045 0.000 0.892 34 V HN 0.418 nan 8.190 nan 0.000 0.441 35 C N 1.398 120.707 119.300 0.015 0.000 2.480 35 C HA 0.321 4.781 4.460 -0.000 0.000 0.344 35 C C 1.947 177.039 174.990 0.171 0.000 1.380 35 C CA 0.092 59.160 59.018 0.083 0.000 2.386 35 C CB 0.998 28.761 27.740 0.039 0.000 2.210 35 C HN 0.554 nan 8.230 nan 0.000 0.640 36 D N 0.295 120.829 120.400 0.223 0.000 2.097 36 D HA -0.008 4.631 4.640 -0.000 0.000 0.197 36 D C 0.850 177.192 176.300 0.069 0.000 0.984 36 D CA 1.674 55.759 54.000 0.142 0.000 0.826 36 D CB -0.061 40.819 40.800 0.134 0.000 0.973 36 D HN 0.712 nan 8.370 nan 0.000 0.460 37 S N -1.390 114.339 115.700 0.047 0.000 2.625 37 S HA 0.588 5.058 4.470 -0.000 0.000 0.271 37 S C -1.392 173.147 174.600 -0.102 0.000 1.161 37 S CA -0.996 57.136 58.200 -0.113 0.000 0.820 37 S CB 1.841 64.901 63.200 -0.234 0.000 1.137 37 S HN 0.242 nan 8.310 nan 0.000 0.470 38 Y N -1.978 118.174 120.300 -0.245 0.000 2.656 38 Y HA 0.833 5.383 4.550 -0.000 0.000 0.334 38 Y C -1.990 173.784 175.900 -0.211 0.000 1.179 38 Y CA -1.405 56.563 58.100 -0.220 0.000 1.050 38 Y CB 0.947 39.340 38.460 -0.112 0.000 1.308 38 Y HN 0.584 nan 8.280 nan 0.000 0.456 39 V N 2.899 122.872 119.914 0.097 0.000 2.447 39 V HA 0.266 4.386 4.120 -0.000 0.000 0.292 39 V C -1.083 175.106 176.094 0.159 0.000 1.021 39 V CA -0.879 61.454 62.300 0.056 0.000 0.850 39 V CB 1.362 33.180 31.823 -0.008 0.000 1.005 39 V HN 0.797 nan 8.190 nan 0.000 0.426 40 D N 4.275 124.788 120.400 0.188 0.000 2.424 40 D HA 0.245 4.885 4.640 -0.000 0.000 0.244 40 D C 0.769 177.120 176.300 0.086 0.000 1.134 40 D CA 0.143 54.219 54.000 0.127 0.000 0.881 40 D CB 2.123 42.996 40.800 0.122 0.000 1.191 40 D HN 0.347 nan 8.370 nan 0.000 0.445 41 L N 0.333 121.601 121.223 0.076 0.000 2.515 41 L HA 0.414 4.754 4.340 -0.000 0.000 0.202 41 L C 0.848 177.766 176.870 0.079 0.000 1.056 41 L CA 0.173 55.056 54.840 0.071 0.000 0.847 41 L CB 0.086 42.187 42.059 0.070 0.000 1.131 41 L HN 0.432 nan 8.230 nan 0.000 0.484 42 A N -1.070 121.809 122.820 0.099 0.000 2.544 42 A HA 0.553 4.873 4.320 -0.000 0.000 0.291 42 A C -2.212 175.501 177.584 0.216 0.000 1.055 42 A CA -0.318 51.799 52.037 0.133 0.000 0.651 42 A CB 0.995 20.063 19.000 0.113 0.000 1.296 42 A HN 0.121 nan 8.150 nan 0.000 0.431 43 Y N 1.684 122.014 120.300 0.050 0.000 2.278 43 Y HA 0.464 5.014 4.550 -0.000 0.000 0.328 43 Y C -1.131 174.803 175.900 0.057 0.000 1.166 43 Y CA -0.509 57.622 58.100 0.050 0.000 1.211 43 Y CB 0.933 39.408 38.460 0.025 0.000 1.167 43 Y HN 0.865 nan 8.280 nan 0.000 0.434 44 N N 6.494 125.317 118.700 0.205 0.000 2.346 44 N HA 0.511 5.251 4.740 -0.000 0.000 0.289 44 N C -0.466 175.094 175.510 0.082 0.000 1.027 44 N CA -0.090 52.990 53.050 0.050 0.000 0.864 44 N CB 1.563 40.121 38.487 0.119 0.000 1.370 44 N HN 0.961 nan 8.380 nan 0.000 0.481 45 R N 0.243 120.696 120.500 -0.080 0.000 3.910 45 R HA -0.224 4.115 4.340 -0.000 0.000 0.415 45 R C 0.617 176.846 176.300 -0.118 0.000 0.241 45 R CA 2.015 58.067 56.100 -0.080 0.000 1.327 45 R CB -0.991 29.336 30.300 0.046 0.000 1.012 45 R HN 0.787 nan 8.270 nan 0.000 0.557 46 E N 1.675 121.715 120.200 -0.268 0.000 2.479 46 E HA -0.012 4.338 4.350 -0.000 0.000 0.193 46 E C -0.320 176.153 176.600 -0.210 0.000 1.049 46 E CA 0.665 56.930 56.400 -0.226 0.000 0.870 46 E CB 0.174 29.663 29.700 -0.352 0.000 0.944 46 E HN 0.531 nan 8.360 nan 0.000 0.492 47 Y N 2.140 122.555 120.300 0.192 0.000 2.594 47 Y HA 0.293 4.843 4.550 -0.000 0.000 0.342 47 Y C 0.354 176.385 175.900 0.218 0.000 1.010 47 Y CA -0.718 57.477 58.100 0.159 0.000 1.270 47 Y CB 0.720 39.255 38.460 0.125 0.000 1.125 47 Y HN -0.159 nan 8.280 nan 0.000 0.513 48 K N 2.253 122.772 120.400 0.198 0.000 2.213 48 K HA 0.529 4.849 4.320 -0.000 0.000 0.270 48 K C -0.854 175.767 176.600 0.036 0.000 1.002 48 K CA -0.357 55.944 56.287 0.022 0.000 0.868 48 K CB 0.763 33.008 32.500 -0.424 0.000 1.093 48 K HN 0.460 nan 8.250 nan 0.000 0.454 49 S N 2.690 118.430 115.700 0.067 0.000 2.478 49 S HA 0.496 4.966 4.470 -0.000 0.000 0.312 49 S C -1.236 173.387 174.600 0.039 0.000 1.094 49 S CA -0.757 57.481 58.200 0.064 0.000 1.081 49 S CB 1.668 64.924 63.200 0.092 0.000 1.007 49 S HN 0.392 nan 8.310 nan 0.000 0.475 50 V N 2.778 122.710 119.914 0.029 0.000 2.686 50 V HA 0.365 4.485 4.120 -0.000 0.000 0.306 50 V C -0.217 175.912 176.094 0.059 0.000 1.065 50 V CA -0.851 61.468 62.300 0.031 0.000 0.894 50 V CB 1.958 33.753 31.823 -0.046 0.000 1.004 50 V HN 0.895 nan 8.190 nan 0.000 0.424 51 E N 3.126 123.380 120.200 0.090 0.000 2.223 51 E HA 0.306 4.656 4.350 -0.000 0.000 0.282 51 E C -1.005 175.664 176.600 0.116 0.000 1.046 51 E CA -0.337 56.125 56.400 0.102 0.000 0.857 51 E CB 0.795 30.584 29.700 0.150 0.000 1.055 51 E HN 0.770 nan 8.360 nan 0.000 0.409 52 C N 4.558 123.838 119.300 -0.033 0.000 2.341 52 C HA 0.403 4.863 4.460 -0.000 0.000 0.338 52 C C -0.677 174.197 174.990 -0.194 0.000 1.257 52 C CA -0.765 58.172 59.018 -0.135 0.000 1.883 52 C CB 0.015 27.543 27.740 -0.354 0.000 2.334 52 C HN 0.734 nan 8.230 nan 0.000 0.524 53 H N 1.533 120.455 119.070 -0.247 0.000 2.511 53 H HA 0.563 5.119 4.556 -0.000 0.000 0.328 53 H C -0.929 174.387 175.328 -0.020 0.000 1.044 53 H CA -0.131 55.820 56.048 -0.162 0.000 1.212 53 H CB 0.577 30.300 29.762 -0.064 0.000 1.428 53 H HN 0.668 nan 8.280 nan 0.000 0.483 54 Y N 1.646 121.883 120.300 -0.104 0.000 2.441 54 Y HA 0.205 4.755 4.550 -0.000 0.000 0.334 54 Y C -0.352 175.602 175.900 0.090 0.000 1.061 54 Y CA -1.567 56.553 58.100 0.034 0.000 1.032 54 Y CB 1.118 39.656 38.460 0.129 0.000 1.266 54 Y HN 0.684 nan 8.280 nan 0.000 0.441 55 K N 4.428 124.605 120.400 -0.372 0.000 3.311 55 K HA -0.213 4.107 4.320 -0.000 0.000 0.270 55 K C 0.850 177.383 176.600 -0.111 0.000 0.927 55 K CA 1.135 57.225 56.287 -0.328 0.000 0.706 55 K CB -1.547 30.654 32.500 -0.498 0.000 1.418 55 K HN 1.403 nan 8.250 nan 0.000 0.459 56 G N -0.507 108.262 108.800 -0.052 0.000 2.166 56 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.260 56 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.260 56 G C -0.055 174.837 174.900 -0.014 0.000 0.986 56 G CA 1.003 46.089 45.100 -0.024 0.000 0.683 56 G HN 0.417 nan 8.290 nan 0.000 0.527 57 Q N -0.730 119.072 119.800 0.004 0.000 2.458 57 Q HA 0.794 5.134 4.340 -0.000 0.000 0.282 57 Q C -0.208 175.738 176.000 -0.090 0.000 1.106 57 Q CA -0.546 55.275 55.803 0.029 0.000 0.814 57 Q CB 1.310 30.150 28.738 0.169 0.000 1.425 57 Q HN 0.333 nan 8.270 nan 0.000 0.437 58 K N 0.961 121.298 120.400 -0.105 0.000 2.318 58 K HA 0.795 5.115 4.320 -0.000 0.000 0.249 58 K C -1.309 175.283 176.600 -0.014 0.000 0.942 58 K CA -0.690 55.416 56.287 -0.301 0.000 0.808 58 K CB 1.707 33.984 32.500 -0.372 0.000 1.189 58 K HN 0.566 nan 8.250 nan 0.000 0.428 59 F N -1.064 118.879 119.950 -0.012 0.000 2.746 59 F HA 0.366 4.893 4.527 -0.000 0.000 0.311 59 F C -1.721 174.099 175.800 0.034 0.000 1.135 59 F CA -1.397 56.607 58.000 0.007 0.000 0.954 59 F CB 0.412 39.419 39.000 0.011 0.000 1.276 59 F HN 0.195 nan 8.300 nan 0.000 0.440 60 L N 1.832 123.222 121.223 0.277 0.000 2.421 60 L HA 0.634 4.974 4.340 -0.000 0.000 0.263 60 L C -0.273 176.748 176.870 0.251 0.000 1.122 60 L CA -0.912 54.042 54.840 0.191 0.000 0.804 60 L CB 1.516 43.650 42.059 0.126 0.000 1.150 60 L HN 0.952 nan 8.230 nan 0.000 0.457 61 C N 2.666 122.060 119.300 0.157 0.000 2.381 61 C HA 0.758 5.218 4.460 -0.000 0.000 0.328 61 C C -0.478 174.555 174.990 0.072 0.000 1.190 61 C CA -0.290 58.801 59.018 0.122 0.000 1.369 61 C CB 0.528 28.321 27.740 0.088 0.000 2.029 61 C HN 0.540 nan 8.230 nan 0.000 0.448 62 V N 5.912 125.876 119.914 0.084 0.000 2.789 62 V HA 0.655 4.775 4.120 -0.000 0.000 0.311 62 V C 0.201 176.337 176.094 0.070 0.000 1.073 62 V CA -0.353 62.003 62.300 0.092 0.000 0.921 62 V CB 2.337 34.247 31.823 0.145 0.000 1.009 62 V HN 0.969 nan 8.190 nan 0.000 0.426 63 S N 1.772 117.499 115.700 0.045 0.000 2.554 63 S HA 0.412 4.882 4.470 -0.000 0.000 0.278 63 S C 0.503 175.163 174.600 0.100 0.000 1.242 63 S CA -0.375 57.797 58.200 -0.048 0.000 1.051 63 S CB 0.527 63.674 63.200 -0.088 0.000 0.986 63 S HN 1.019 nan 8.310 nan 0.000 0.502 64 H N 0.818 119.958 119.070 0.117 0.000 2.755 64 H HA 0.427 4.983 4.556 -0.000 0.000 0.273 64 H C 0.963 176.272 175.328 -0.031 0.000 1.055 64 H CA -0.424 55.687 56.048 0.105 0.000 1.191 64 H CB -0.300 29.432 29.762 -0.050 0.000 1.536 64 H HN 1.065 nan 8.280 nan 0.000 0.529 65 G N 1.320 110.143 108.800 0.040 0.000 2.855 65 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.352 65 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.352 65 G C -0.607 174.370 174.900 0.129 0.000 1.415 65 G CA -0.247 44.847 45.100 -0.010 0.000 0.871 65 G HN 0.276 nan 8.290 nan 0.000 0.543 66 V N 1.702 121.631 119.914 0.026 0.000 2.498 66 V HA 0.682 4.802 4.120 -0.000 0.000 0.279 66 V C 1.196 177.296 176.094 0.010 0.000 1.048 66 V CA 1.395 63.712 62.300 0.028 0.000 0.967 66 V CB 0.276 32.080 31.823 -0.032 0.000 0.988 66 V HN 2.717 nan 8.190 nan 0.000 0.473 67 G N 3.752 112.562 108.800 0.016 0.000 2.674 67 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.686 67 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.686 67 G C 0.412 175.287 174.900 -0.042 0.000 1.195 67 G CA -0.108 44.990 45.100 -0.003 0.000 0.776 67 G HN 1.114 nan 8.290 nan 0.000 0.654 68 S N 0.302 115.987 115.700 -0.025 0.000 2.371 68 S HA 0.181 4.651 4.470 -0.000 0.000 0.224 68 S C 2.697 177.259 174.600 -0.063 0.000 1.029 68 S CA 1.848 60.025 58.200 -0.039 0.000 0.978 68 S CB -0.257 62.951 63.200 0.012 0.000 0.833 68 S HN 2.189 nan 8.310 nan 0.000 0.466 69 A N 1.893 124.689 122.820 -0.039 0.000 1.969 69 A HA 0.283 4.603 4.320 -0.000 0.000 0.218 69 A C 2.308 179.847 177.584 -0.074 0.000 1.169 69 A CA 1.405 53.415 52.037 -0.045 0.000 0.635 69 A CB -1.579 17.408 19.000 -0.022 0.000 0.810 69 A HN 0.614 nan 8.150 nan 0.000 0.445 70 G N -0.214 108.549 108.800 -0.061 0.000 2.404 70 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.214 70 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.214 70 G C 1.825 176.683 174.900 -0.070 0.000 1.189 70 G CA 1.521 46.607 45.100 -0.024 0.000 0.789 70 G HN 0.941 nan 8.290 nan 0.000 0.533 71 C N 0.570 119.728 119.300 -0.236 0.000 2.422 71 C HA 0.361 4.821 4.460 -0.000 0.000 0.279 71 C C 3.207 177.656 174.990 -0.902 0.000 1.305 71 C CA 0.810 59.432 59.018 -0.660 0.000 1.757 71 C CB -1.141 26.003 27.740 -0.993 0.000 1.962 71 C HN 0.500 nan 8.230 nan 0.000 0.499 72 A N 1.169 123.722 122.820 -0.444 0.000 1.940 72 A HA -0.029 4.291 4.320 -0.000 0.000 0.219 72 A C 2.449 179.913 177.584 -0.200 0.000 1.176 72 A CA 2.279 54.185 52.037 -0.218 0.000 0.631 72 A CB -0.933 18.020 19.000 -0.080 0.000 0.814 72 A HN 0.544 nan 8.150 nan 0.000 0.446 73 V N -0.966 118.799 119.914 -0.248 0.000 2.295 73 V HA -0.324 3.796 4.120 -0.000 0.000 0.246 73 V C 2.726 178.627 176.094 -0.321 0.000 1.049 73 V CA 2.020 64.136 62.300 -0.306 0.000 1.024 73 V CB -1.075 30.469 31.823 -0.466 0.000 0.648 73 V HN 0.839 nan 8.190 nan 0.000 0.447 74 C N -0.162 118.909 119.300 -0.381 0.000 2.432 74 C HA -0.184 4.276 4.460 -0.000 0.000 0.277 74 C C 2.592 177.582 174.990 -0.000 0.000 1.249 74 C CA 1.114 59.962 59.018 -0.283 0.000 1.725 74 C CB -1.278 26.357 27.740 -0.176 0.000 2.028 74 C HN 0.582 nan 8.230 nan 0.000 0.477 75 F N 0.759 120.688 119.950 -0.034 0.000 2.171 75 F HA -0.100 4.427 4.527 -0.000 0.000 0.300 75 F C 2.756 178.534 175.800 -0.036 0.000 1.090 75 F CA 1.147 59.132 58.000 -0.024 0.000 1.293 75 F CB -0.431 38.553 39.000 -0.027 0.000 1.013 75 F HN 0.277 nan 8.300 nan 0.000 0.486 76 E N 0.829 121.101 120.200 0.120 0.000 2.047 76 E HA -0.187 4.163 4.350 -0.000 0.000 0.191 76 E C 1.936 178.553 176.600 0.028 0.000 0.987 76 E CA 1.133 57.563 56.400 0.050 0.000 0.799 76 E CB -0.440 29.262 29.700 0.003 0.000 0.752 76 E HN 0.559 nan 8.360 nan 0.000 0.449 77 E N 0.519 120.720 120.200 0.002 0.000 2.153 77 E HA -0.132 4.218 4.350 -0.000 0.000 0.194 77 E C 2.298 178.911 176.600 0.021 0.000 0.988 77 E CA 0.582 56.982 56.400 0.001 0.000 0.811 77 E CB -0.044 29.639 29.700 -0.029 0.000 0.746 77 E HN 0.198 nan 8.360 nan 0.000 0.466 78 L N 0.020 121.271 121.223 0.047 0.000 2.049 78 L HA -0.157 4.183 4.340 -0.000 0.000 0.203 78 L C 2.646 179.534 176.870 0.030 0.000 1.074 78 L CA 0.698 55.569 54.840 0.051 0.000 0.749 78 L CB -0.370 41.744 42.059 0.092 0.000 0.907 78 L HN 0.262 nan 8.230 nan 0.000 0.439 79 C N -0.301 119.021 119.300 0.036 0.000 2.413 79 C HA -0.184 4.276 4.460 -0.000 0.000 0.276 79 C C 2.576 177.571 174.990 0.008 0.000 1.248 79 C CA 0.696 59.722 59.018 0.013 0.000 1.742 79 C CB -0.889 26.862 27.740 0.018 0.000 2.017 79 C HN 0.515 nan 8.230 nan 0.000 0.481 80 Q N 0.349 120.157 119.800 0.013 0.000 2.466 80 Q HA 0.056 4.396 4.340 -0.000 0.000 0.210 80 Q C 0.346 176.351 176.000 0.008 0.000 0.961 80 Q CA 0.461 56.269 55.803 0.008 0.000 0.953 80 Q CB -0.067 28.676 28.738 0.008 0.000 1.011 80 Q HN 0.703 nan 8.270 nan 0.000 0.516 81 N N -1.028 117.676 118.700 0.008 0.000 2.466 81 N HA 0.136 4.876 4.740 -0.000 0.000 0.272 81 N C 0.247 175.760 175.510 0.004 0.000 1.455 81 N CA 0.618 53.673 53.050 0.008 0.000 0.875 81 N CB 1.858 40.352 38.487 0.011 0.000 1.372 81 N HN 0.300 nan 8.380 nan 0.000 0.492 82 G N 0.534 109.332 108.800 -0.003 0.000 2.278 82 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.210 82 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.210 82 G C 0.338 175.214 174.900 -0.040 0.000 1.000 82 G CA -0.091 45.001 45.100 -0.013 0.000 0.635 82 G HN 0.529 nan 8.290 nan 0.000 0.495 83 A N 0.335 123.131 122.820 -0.039 0.000 2.531 83 A HA 0.575 4.895 4.320 -0.000 0.000 0.236 83 A C 1.321 178.838 177.584 -0.112 0.000 1.062 83 A CA 1.340 53.333 52.037 -0.074 0.000 0.760 83 A CB 0.395 19.369 19.000 -0.043 0.000 0.995 83 A HN 0.231 nan 8.150 nan 0.000 0.501 84 K N 0.677 120.952 120.400 -0.209 0.000 2.436 84 K HA 0.266 4.586 4.320 -0.000 0.000 0.198 84 K C -0.468 176.011 176.600 -0.201 0.000 1.174 84 K CA 0.626 56.772 56.287 -0.235 0.000 0.951 84 K CB 0.730 32.933 32.500 -0.496 0.000 1.040 84 K HN 0.458 nan 8.250 nan 0.000 0.536 85 V N 2.403 122.177 119.914 -0.233 0.000 2.686 85 V HA 0.478 4.598 4.120 -0.000 0.000 0.306 85 V C -0.830 175.179 176.094 -0.142 0.000 1.065 85 V CA -0.748 61.455 62.300 -0.161 0.000 0.894 85 V CB 2.426 34.154 31.823 -0.159 0.000 1.004 85 V HN 0.005 nan 8.190 nan 0.000 0.424 86 I N 5.628 126.118 120.570 -0.133 0.000 2.468 86 I HA 0.512 4.682 4.170 -0.000 0.000 0.285 86 I C -0.902 175.130 176.117 -0.142 0.000 1.039 86 I CA -0.287 60.929 61.300 -0.140 0.000 1.074 86 I CB 2.022 39.903 38.000 -0.199 0.000 1.228 86 I HN 0.418 nan 8.210 nan 0.000 0.436 87 I N 5.923 126.427 120.570 -0.111 0.000 2.362 87 I HA 0.402 4.572 4.170 -0.000 0.000 0.289 87 I C 0.117 176.208 176.117 -0.043 0.000 0.994 87 I CA -0.630 60.618 61.300 -0.087 0.000 1.158 87 I CB 1.724 39.665 38.000 -0.099 0.000 1.315 87 I HN 0.543 nan 8.210 nan 0.000 0.451 88 R N 5.716 126.205 120.500 -0.019 0.000 2.265 88 R HA 0.682 5.022 4.340 -0.000 0.000 0.314 88 R C -0.849 175.487 176.300 0.060 0.000 1.053 88 R CA -0.287 55.855 56.100 0.071 0.000 0.931 88 R CB 1.084 31.447 30.300 0.104 0.000 1.024 88 R HN 0.740 nan 8.270 nan 0.000 0.457 89 A N 3.576 126.435 122.820 0.064 0.000 2.323 89 A HA 0.656 4.976 4.320 -0.000 0.000 0.305 89 A C -0.485 177.126 177.584 0.046 0.000 1.275 89 A CA -0.278 51.780 52.037 0.034 0.000 0.804 89 A CB 1.454 20.452 19.000 -0.003 0.000 1.152 89 A HN 0.915 nan 8.150 nan 0.000 0.487 90 G N 0.455 109.292 108.800 0.062 0.000 3.058 90 G HA2 0.708 4.668 3.960 -0.000 0.000 0.282 90 G HA3 0.708 4.668 3.960 -0.000 0.000 0.282 90 G C -0.236 174.698 174.900 0.057 0.000 1.248 90 G CA 0.205 45.344 45.100 0.066 0.000 0.822 90 G HN 1.357 nan 8.290 nan 0.000 0.579 91 S N -2.138 113.603 115.700 0.069 0.000 2.739 91 S HA 0.813 5.283 4.470 -0.000 0.000 0.306 91 S C -0.096 174.562 174.600 0.097 0.000 1.115 91 S CA -0.125 58.117 58.200 0.069 0.000 0.985 91 S CB 1.079 64.315 63.200 0.060 0.000 1.133 91 S HN 2.056 nan 8.310 nan 0.000 0.541 92 C N -1.431 117.928 119.300 0.100 0.000 3.306 92 C HA 0.933 5.393 4.460 -0.000 0.000 0.335 92 C C 0.259 175.316 174.990 0.112 0.000 1.382 92 C CA -0.393 58.688 59.018 0.105 0.000 1.254 92 C CB 0.697 28.477 27.740 0.066 0.000 1.555 92 C HN 1.268 nan 8.230 nan 0.000 0.463 93 G N 0.364 109.217 108.800 0.089 0.000 2.434 93 G HA2 0.607 4.567 3.960 -0.000 0.000 0.330 93 G HA3 0.607 4.567 3.960 -0.000 0.000 0.330 93 G C -0.603 174.271 174.900 -0.044 0.000 1.155 93 G CA -0.067 45.069 45.100 0.061 0.000 0.917 93 G HN 1.372 nan 8.290 nan 0.000 0.493 94 S N -0.290 115.365 115.700 -0.074 0.000 2.541 94 S HA 0.399 4.869 4.470 -0.000 0.000 0.283 94 S C 0.832 175.320 174.600 -0.187 0.000 1.196 94 S CA -0.783 57.352 58.200 -0.108 0.000 1.062 94 S CB 0.793 63.948 63.200 -0.076 0.000 1.009 94 S HN 0.403 nan 8.310 nan 0.000 0.502 95 L N 3.365 124.511 121.223 -0.129 0.000 2.808 95 L HA 0.357 4.697 4.340 -0.000 0.000 0.246 95 L C 0.147 177.090 176.870 0.122 0.000 1.153 95 L CA -0.015 54.790 54.840 -0.058 0.000 0.956 95 L CB 0.183 42.229 42.059 -0.022 0.000 1.270 95 L HN 0.544 nan 8.230 nan 0.000 0.528 96 Q N 0.344 120.158 119.800 0.023 0.000 3.230 96 Q HA 0.214 4.554 4.340 -0.000 0.000 0.303 96 Q C -1.910 174.081 176.000 -0.014 0.000 0.884 96 Q CA -1.373 54.438 55.803 0.012 0.000 0.859 96 Q CB 1.144 29.847 28.738 -0.058 0.000 1.432 96 Q HN 0.029 nan 8.270 nan 0.000 0.403 97 P HA -0.188 nan 4.420 nan 0.000 0.218 97 P C 0.241 177.553 177.300 0.020 0.000 1.146 97 P CA 1.279 64.403 63.100 0.039 0.000 0.813 97 P CB 0.513 32.269 31.700 0.093 0.000 0.778 98 D N -1.123 119.286 120.400 0.015 0.000 2.323 98 D HA -0.007 4.633 4.640 -0.000 0.000 0.209 98 D C 1.859 178.167 176.300 0.013 0.000 0.973 98 D CA 0.496 54.506 54.000 0.017 0.000 0.874 98 D CB -0.013 40.797 40.800 0.016 0.000 0.930 98 D HN 0.234 nan 8.370 nan 0.000 0.521 99 L N -0.330 120.879 121.223 -0.024 0.000 2.541 99 L HA 0.299 4.639 4.340 -0.000 0.000 0.187 99 L C 0.168 176.935 176.870 -0.172 0.000 1.098 99 L CA 0.487 55.302 54.840 -0.042 0.000 0.846 99 L CB 0.391 42.413 42.059 -0.061 0.000 1.151 99 L HN -0.263 nan 8.230 nan 0.000 0.492 100 I N 1.537 121.896 120.570 -0.352 0.000 2.304 100 I HA 0.280 4.450 4.170 -0.000 0.000 0.291 100 I C -0.480 175.540 176.117 -0.163 0.000 1.018 100 I CA -0.458 60.541 61.300 -0.501 0.000 1.260 100 I CB 0.949 38.554 38.000 -0.658 0.000 1.390 100 I HN 0.102 nan 8.210 nan 0.000 0.475 101 K N 4.854 125.228 120.400 -0.044 0.000 2.313 101 K HA 0.598 4.918 4.320 -0.000 0.000 0.235 101 K C -0.472 176.152 176.600 0.040 0.000 1.035 101 K CA -1.018 55.279 56.287 0.018 0.000 0.868 101 K CB 0.825 33.355 32.500 0.050 0.000 1.232 101 K HN 0.300 nan 8.250 nan 0.000 0.459 102 R N 0.060 120.587 120.500 0.045 0.000 2.640 102 R HA 0.214 4.553 4.340 -0.000 0.000 0.270 102 R C 0.977 177.303 176.300 0.044 0.000 1.024 102 R CA 1.689 57.812 56.100 0.039 0.000 1.085 102 R CB -0.252 30.066 30.300 0.029 0.000 0.963 102 R HN 0.870 nan 8.270 nan 0.000 0.426 103 G N 1.466 110.288 108.800 0.036 0.000 2.299 103 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.237 103 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.237 103 G C -0.144 174.794 174.900 0.064 0.000 1.027 103 G CA 0.099 45.223 45.100 0.040 0.000 0.619 103 G HN 0.612 nan 8.290 nan 0.000 0.513 104 D N 0.713 121.173 120.400 0.100 0.000 2.382 104 D HA 0.506 5.145 4.640 -0.000 0.000 0.240 104 D C 0.846 177.234 176.300 0.146 0.000 1.146 104 D CA 0.362 54.465 54.000 0.171 0.000 0.897 104 D CB 0.895 41.871 40.800 0.293 0.000 1.197 104 D HN 0.405 nan 8.370 nan 0.000 0.432 105 I N 0.719 121.390 120.570 0.168 0.000 2.474 105 I HA 0.268 4.438 4.170 -0.000 0.000 0.294 105 I C -0.344 175.883 176.117 0.185 0.000 1.005 105 I CA -0.736 60.636 61.300 0.120 0.000 1.113 105 I CB 2.017 40.047 38.000 0.049 0.000 1.289 105 I HN 0.198 nan 8.210 nan 0.000 0.436 106 C N 7.624 127.010 119.300 0.143 0.000 2.397 106 C HA 0.581 5.041 4.460 -0.000 0.000 0.325 106 C C -0.311 174.747 174.990 0.113 0.000 1.201 106 C CA -0.493 58.625 59.018 0.167 0.000 1.377 106 C CB 0.115 27.945 27.740 0.149 0.000 2.038 106 C HN 0.666 nan 8.230 nan 0.000 0.457 107 I N 5.726 126.362 120.570 0.111 0.000 2.315 107 I HA 0.348 4.518 4.170 -0.000 0.000 0.291 107 I C 0.087 176.332 176.117 0.213 0.000 1.006 107 I CA -0.018 61.340 61.300 0.098 0.000 1.265 107 I CB 0.766 38.754 38.000 -0.020 0.000 1.387 107 I HN 0.592 nan 8.210 nan 0.000 0.475 108 C N 5.184 124.599 119.300 0.191 0.000 2.376 108 C HA 0.307 4.767 4.460 -0.000 0.000 0.335 108 C C 1.314 176.406 174.990 0.170 0.000 1.229 108 C CA -0.705 58.417 59.018 0.172 0.000 1.867 108 C CB 1.014 28.805 27.740 0.084 0.000 2.319 108 C HN 0.831 nan 8.230 nan 0.000 0.515 109 N N 0.762 119.475 118.700 0.023 0.000 2.184 109 N HA 0.301 5.041 4.740 -0.000 0.000 0.206 109 N C -0.251 175.192 175.510 -0.112 0.000 1.151 109 N CA 0.163 53.128 53.050 -0.141 0.000 0.878 109 N CB 0.661 38.766 38.487 -0.637 0.000 1.014 109 N HN 0.783 nan 8.380 nan 0.000 0.512 110 A N -0.435 122.342 122.820 -0.071 0.000 2.599 110 A HA 0.869 5.189 4.320 -0.000 0.000 0.290 110 A C -1.768 175.784 177.584 -0.053 0.000 1.101 110 A CA -0.217 51.778 52.037 -0.070 0.000 0.674 110 A CB 1.122 20.068 19.000 -0.090 0.000 1.277 110 A HN 0.492 nan 8.150 nan 0.000 0.419 111 A N -0.564 122.219 122.820 -0.062 0.000 2.612 111 A HA 0.682 5.002 4.320 -0.000 0.000 0.293 111 A C -1.202 176.323 177.584 -0.099 0.000 1.075 111 A CA -0.376 51.618 52.037 -0.072 0.000 0.680 111 A CB 0.806 19.781 19.000 -0.042 0.000 1.279 111 A HN 1.668 nan 8.150 nan 0.000 0.411 112 V N 1.509 121.324 119.914 -0.165 0.000 2.530 112 V HA 0.263 4.382 4.120 -0.000 0.000 0.282 112 V C 0.713 176.750 176.094 -0.095 0.000 1.048 112 V CA -0.126 62.038 62.300 -0.227 0.000 0.997 112 V CB 1.003 32.476 31.823 -0.584 0.000 0.987 112 V HN 0.790 nan 8.190 nan 0.000 0.477 113 R N 3.033 123.531 120.500 -0.003 0.000 4.496 113 R HA 0.157 4.497 4.340 -0.000 0.000 0.211 113 R C 0.377 176.797 176.300 0.201 0.000 1.738 113 R CA -0.043 56.124 56.100 0.112 0.000 1.528 113 R CB -0.040 30.336 30.300 0.126 0.000 1.414 113 R HN 0.689 nan 8.270 nan 0.000 0.812 114 E N 2.519 122.771 120.200 0.088 0.000 2.392 114 E HA -0.037 4.313 4.350 -0.000 0.000 0.307 114 E C -0.443 176.194 176.600 0.061 0.000 1.505 114 E CA -0.216 56.230 56.400 0.077 0.000 1.716 114 E CB 0.014 29.756 29.700 0.070 0.000 1.450 114 E HN 0.411 nan 8.360 nan 0.000 0.484 115 D N -1.018 119.436 120.400 0.090 0.000 2.801 115 D HA 0.203 4.843 4.640 -0.000 0.000 0.277 115 D C 0.620 176.950 176.300 0.050 0.000 1.125 115 D CA -0.674 53.371 54.000 0.074 0.000 1.102 115 D CB 0.842 41.701 40.800 0.099 0.000 1.400 115 D HN 0.011 nan 8.370 nan 0.000 0.601 116 R N -0.728 119.811 120.500 0.064 0.000 2.320 116 R HA 0.268 4.608 4.340 -0.000 0.000 0.193 116 R C 1.863 178.233 176.300 0.116 0.000 0.885 116 R CA 1.034 57.162 56.100 0.048 0.000 1.085 116 R CB -0.757 29.549 30.300 0.009 0.000 1.253 116 R HN 0.289 nan 8.270 nan 0.000 0.636 117 V N 1.483 121.447 119.914 0.082 0.000 2.282 117 V HA -0.303 3.817 4.120 -0.000 0.000 0.249 117 V C 2.208 178.343 176.094 0.067 0.000 1.057 117 V CA 2.364 64.699 62.300 0.058 0.000 1.032 117 V CB -1.145 30.698 31.823 0.032 0.000 0.645 117 V HN 0.563 nan 8.190 nan 0.000 0.447 118 S N 0.051 115.807 115.700 0.094 0.000 2.399 118 S HA -0.277 4.193 4.470 -0.000 0.000 0.231 118 S C 1.797 176.376 174.600 -0.035 0.000 1.022 118 S CA 1.903 60.119 58.200 0.026 0.000 0.983 118 S CB -0.748 62.463 63.200 0.018 0.000 0.803 118 S HN 0.730 nan 8.310 nan 0.000 0.480 119 H N 1.056 120.127 119.070 0.002 0.000 2.502 119 H HA 0.331 4.886 4.556 -0.000 0.000 0.283 119 H C 1.645 176.954 175.328 -0.032 0.000 1.015 119 H CA 1.064 57.111 56.048 -0.002 0.000 1.298 119 H CB -0.213 29.563 29.762 0.024 0.000 1.411 119 H HN 0.343 nan 8.280 nan 0.000 0.556 120 L N -0.339 120.931 121.223 0.078 0.000 2.558 120 L HA -0.025 4.315 4.340 -0.000 0.000 0.225 120 L C 0.920 177.766 176.870 -0.039 0.000 1.128 120 L CA 0.068 54.919 54.840 0.020 0.000 0.868 120 L CB 0.199 42.271 42.059 0.023 0.000 1.006 120 L HN 0.271 nan 8.230 nan 0.000 0.454 121 L N -0.951 120.230 121.223 -0.069 0.000 2.425 121 L HA 0.359 4.698 4.340 -0.000 0.000 0.215 121 L C 0.509 177.249 176.870 -0.218 0.000 1.065 121 L CA 0.901 55.669 54.840 -0.120 0.000 0.842 121 L CB 0.495 42.492 42.059 -0.103 0.000 1.033 121 L HN 0.035 nan 8.230 nan 0.000 0.474 122 I N -2.003 118.414 120.570 -0.255 0.000 2.947 122 I HA 0.219 4.389 4.170 -0.000 0.000 0.301 122 I C -0.511 175.407 176.117 -0.332 0.000 1.453 122 I CA -0.804 60.254 61.300 -0.404 0.000 0.984 122 I CB 1.757 39.462 38.000 -0.493 0.000 1.333 122 I HN 0.042 nan 8.210 nan 0.000 0.475 123 H N 3.850 122.878 119.070 -0.070 0.000 3.073 123 H HA -0.015 4.541 4.556 -0.000 0.000 0.340 123 H C 1.065 176.374 175.328 -0.031 0.000 1.054 123 H CA 0.946 56.988 56.048 -0.009 0.000 1.372 123 H CB 0.592 30.369 29.762 0.025 0.000 1.314 123 H HN 0.856 nan 8.280 nan 0.000 0.603 124 G N 2.298 111.172 108.800 0.122 0.000 2.450 124 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.220 124 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.220 124 G C 1.144 176.091 174.900 0.079 0.000 1.130 124 G CA 0.543 45.655 45.100 0.020 0.000 0.760 124 G HN 0.545 nan 8.290 nan 0.000 0.557 125 D N -0.287 120.194 120.400 0.136 0.000 2.263 125 D HA -0.053 4.587 4.640 -0.000 0.000 0.208 125 D C 0.758 177.129 176.300 0.119 0.000 0.971 125 D CA 0.060 54.127 54.000 0.112 0.000 0.867 125 D CB -0.174 40.687 40.800 0.102 0.000 0.929 125 D HN 0.253 nan 8.370 nan 0.000 0.492 126 F N 2.669 122.618 119.950 -0.002 0.000 2.572 126 F HA 0.117 4.644 4.527 -0.000 0.000 0.370 126 F C -1.744 174.031 175.800 -0.042 0.000 1.103 126 F CA -1.793 56.194 58.000 -0.022 0.000 1.286 126 F CB 0.449 39.425 39.000 -0.039 0.000 1.105 126 F HN -0.135 nan 8.300 nan 0.000 0.583 127 P HA 0.282 nan 4.420 nan 0.000 0.281 127 P C -1.760 175.435 177.300 -0.175 0.000 1.249 127 P CA -0.616 62.330 63.100 -0.258 0.000 0.810 127 P CB 1.424 32.940 31.700 -0.306 0.000 1.008 128 A N 2.601 125.375 122.820 -0.077 0.000 2.444 128 A HA 0.495 4.815 4.320 -0.000 0.000 0.332 128 A C -0.460 177.087 177.584 -0.061 0.000 1.430 128 A CA -0.610 51.411 52.037 -0.027 0.000 0.975 128 A CB -0.144 18.850 19.000 -0.010 0.000 1.147 128 A HN 0.433 nan 8.150 nan 0.000 0.524 129 V N 2.853 122.726 119.914 -0.069 0.000 2.735 129 V HA 0.838 4.958 4.120 -0.000 0.000 0.310 129 V C 0.601 176.668 176.094 -0.044 0.000 1.061 129 V CA 0.221 62.475 62.300 -0.077 0.000 0.913 129 V CB 1.908 33.664 31.823 -0.112 0.000 1.005 129 V HN 1.030 nan 8.190 nan 0.000 0.428 130 G N 3.147 111.922 108.800 -0.041 0.000 2.557 130 G HA2 0.282 4.242 3.960 -0.000 0.000 0.292 130 G HA3 0.282 4.242 3.960 -0.000 0.000 0.292 130 G C -0.472 174.434 174.900 0.010 0.000 1.237 130 G CA -0.376 44.717 45.100 -0.012 0.000 0.978 130 G HN 0.824 nan 8.290 nan 0.000 0.498 131 D N -0.436 119.980 120.400 0.028 0.000 2.304 131 D HA 0.050 4.690 4.640 -0.000 0.000 0.250 131 D C 1.223 177.585 176.300 0.102 0.000 1.107 131 D CA -0.570 53.459 54.000 0.048 0.000 0.885 131 D CB 1.078 41.877 40.800 -0.002 0.000 1.192 131 D HN 0.125 nan 8.370 nan 0.000 0.436 132 F N 3.895 123.867 119.950 0.038 0.000 2.134 132 F HA -0.106 4.421 4.527 -0.000 0.000 0.299 132 F C 1.396 177.269 175.800 0.122 0.000 1.097 132 F CA 1.233 59.280 58.000 0.080 0.000 1.264 132 F CB -0.442 38.579 39.000 0.035 0.000 1.001 132 F HN 0.302 nan 8.300 nan 0.000 0.479 133 D N 0.992 120.834 120.400 -0.930 0.000 2.092 133 D HA -0.170 4.470 4.640 -0.000 0.000 0.193 133 D C 2.459 178.606 176.300 -0.256 0.000 0.994 133 D CA 2.129 55.665 54.000 -0.773 0.000 0.828 133 D CB -0.412 39.998 40.800 -0.650 0.000 0.963 133 D HN 0.218 nan 8.370 nan 0.000 0.450 134 V N 0.200 120.027 119.914 -0.145 0.000 2.255 134 V HA -0.298 3.822 4.120 -0.000 0.000 0.247 134 V C 2.044 178.138 176.094 -0.000 0.000 1.051 134 V CA 1.813 64.078 62.300 -0.058 0.000 1.018 134 V CB -0.731 31.074 31.823 -0.030 0.000 0.641 134 V HN 0.295 nan 8.190 nan 0.000 0.445 135 Y N 1.419 121.692 120.300 -0.044 0.000 2.128 135 Y HA -0.306 4.244 4.550 -0.000 0.000 0.284 135 Y C 2.365 178.273 175.900 0.013 0.000 1.154 135 Y CA 2.341 60.443 58.100 0.003 0.000 1.149 135 Y CB -0.498 37.991 38.460 0.049 0.000 0.976 135 Y HN 0.410 nan 8.280 nan 0.000 0.505 136 D N -1.271 119.155 120.400 0.044 0.000 2.144 136 D HA -0.145 4.495 4.640 -0.000 0.000 0.200 136 D C 2.005 178.248 176.300 -0.096 0.000 0.978 136 D CA 1.941 55.927 54.000 -0.024 0.000 0.833 136 D CB -0.182 40.709 40.800 0.151 0.000 0.961 136 D HN 0.401 nan 8.370 nan 0.000 0.470 137 T N 0.125 114.625 114.554 -0.090 0.000 2.708 137 T HA -0.111 4.239 4.350 -0.000 0.000 0.266 137 T C 2.061 176.701 174.700 -0.100 0.000 1.037 137 T CA 0.829 62.877 62.100 -0.086 0.000 1.146 137 T CB -0.328 68.490 68.868 -0.083 0.000 0.865 137 T HN 0.146 nan 8.240 nan 0.000 0.435 138 L N 1.115 122.263 121.223 -0.126 0.000 2.046 138 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 138 L C 2.671 179.446 176.870 -0.158 0.000 1.077 138 L CA 1.065 55.827 54.840 -0.131 0.000 0.747 138 L CB -0.528 41.452 42.059 -0.132 0.000 0.896 138 L HN 0.252 nan 8.230 nan 0.000 0.432 139 N N 0.032 118.588 118.700 -0.241 0.000 2.188 139 N HA -0.165 4.575 4.740 -0.000 0.000 0.184 139 N C 1.765 177.198 175.510 -0.128 0.000 1.018 139 N CA 1.181 54.097 53.050 -0.225 0.000 0.858 139 N CB -0.054 38.239 38.487 -0.323 0.000 0.989 139 N HN 0.379 nan 8.380 nan 0.000 0.426 140 K N 0.374 120.713 120.400 -0.102 0.000 2.097 140 K HA -0.002 4.318 4.320 -0.000 0.000 0.205 140 K C 2.230 178.800 176.600 -0.051 0.000 1.050 140 K CA 0.841 57.091 56.287 -0.061 0.000 0.938 140 K CB -0.076 32.398 32.500 -0.044 0.000 0.718 140 K HN 0.195 nan 8.250 nan 0.000 0.442 141 C N 0.611 119.879 119.300 -0.054 0.000 2.440 141 C HA -0.049 4.411 4.460 -0.000 0.000 0.278 141 C C 2.882 177.850 174.990 -0.038 0.000 1.295 141 C CA 0.699 59.695 59.018 -0.036 0.000 1.738 141 C CB -0.857 26.865 27.740 -0.030 0.000 1.987 141 C HN 0.523 nan 8.230 nan 0.000 0.492 142 A N 0.305 123.091 122.820 -0.058 0.000 1.877 142 A HA -0.246 4.074 4.320 -0.000 0.000 0.216 142 A C 2.080 179.633 177.584 -0.051 0.000 1.186 142 A CA 1.694 53.696 52.037 -0.059 0.000 0.620 142 A CB -0.651 18.302 19.000 -0.078 0.000 0.822 142 A HN 0.727 nan 8.150 nan 0.000 0.443 143 Q N -0.423 119.345 119.800 -0.053 0.000 2.030 143 Q HA -0.239 4.101 4.340 -0.000 0.000 0.204 143 Q C 2.041 178.023 176.000 -0.029 0.000 0.986 143 Q CA 1.892 57.669 55.803 -0.042 0.000 0.843 143 Q CB -0.292 28.422 28.738 -0.040 0.000 0.904 143 Q HN 0.784 nan 8.270 nan 0.000 0.420 144 E N 0.554 120.739 120.200 -0.024 0.000 2.085 144 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 144 E C 1.707 178.301 176.600 -0.010 0.000 0.994 144 E CA 0.923 57.314 56.400 -0.015 0.000 0.801 144 E CB -0.125 29.568 29.700 -0.012 0.000 0.743 144 E HN 0.330 nan 8.360 nan 0.000 0.453 145 L N 0.911 122.127 121.223 -0.012 0.000 2.599 145 L HA 0.037 4.377 4.340 -0.000 0.000 0.230 145 L C 0.062 176.925 176.870 -0.012 0.000 1.141 145 L CA -0.134 54.702 54.840 -0.007 0.000 0.877 145 L CB -0.350 41.705 42.059 -0.008 0.000 1.009 145 L HN 0.140 nan 8.230 nan 0.000 0.447 146 N N -0.191 118.498 118.700 -0.018 0.000 2.725 146 N HA -0.149 4.591 4.740 -0.000 0.000 0.249 146 N C -0.512 174.981 175.510 -0.028 0.000 1.103 146 N CA 0.464 53.502 53.050 -0.020 0.000 0.707 146 N CB -1.398 37.085 38.487 -0.007 0.000 1.043 146 N HN 0.080 nan 8.380 nan 0.000 0.553 147 V N 1.931 121.820 119.914 -0.042 0.000 2.333 147 V HA 0.316 4.435 4.120 -0.000 0.000 0.274 147 V C -1.515 174.536 176.094 -0.071 0.000 1.028 147 V CA -1.226 61.041 62.300 -0.055 0.000 0.851 147 V CB 1.630 33.414 31.823 -0.064 0.000 1.000 147 V HN 0.017 nan 8.190 nan 0.000 0.456 148 P HA 0.321 nan 4.420 nan 0.000 0.276 148 P C -0.761 176.442 177.300 -0.161 0.000 1.230 148 P CA 0.109 63.129 63.100 -0.132 0.000 0.776 148 P CB 1.626 33.241 31.700 -0.143 0.000 0.888 149 V N 0.286 120.081 119.914 -0.199 0.000 3.078 149 V HA 0.612 4.732 4.120 -0.000 0.000 0.311 149 V C -0.659 175.295 176.094 -0.234 0.000 1.138 149 V CA -1.095 61.111 62.300 -0.157 0.000 1.007 149 V CB 1.671 33.456 31.823 -0.063 0.000 1.045 149 V HN 0.234 nan 8.190 nan 0.000 0.432 150 F N 1.296 121.253 119.950 0.013 0.000 2.408 150 F HA 0.637 5.164 4.527 -0.000 0.000 0.325 150 F C 0.739 176.567 175.800 0.047 0.000 1.082 150 F CA -0.331 57.687 58.000 0.030 0.000 1.032 150 F CB 1.518 40.537 39.000 0.033 0.000 1.259 150 F HN 0.562 nan 8.300 nan 0.000 0.503 151 N N 0.275 119.147 118.700 0.287 0.000 2.225 151 N HA 0.724 5.464 4.740 -0.000 0.000 0.298 151 N C -0.521 175.115 175.510 0.209 0.000 1.076 151 N CA -0.461 52.741 53.050 0.252 0.000 0.792 151 N CB 2.188 40.844 38.487 0.281 0.000 1.498 151 N HN 0.840 nan 8.380 nan 0.000 0.474 152 G N 0.236 109.138 108.800 0.169 0.000 2.313 152 G HA2 0.256 4.216 3.960 -0.000 0.000 0.296 152 G HA3 0.256 4.216 3.960 -0.000 0.000 0.296 152 G C -1.461 173.468 174.900 0.048 0.000 1.356 152 G CA -0.806 44.348 45.100 0.091 0.000 0.833 152 G HN 0.386 nan 8.290 nan 0.000 0.552 153 I N 1.110 121.687 120.570 0.012 0.000 2.474 153 I HA 0.455 4.625 4.170 -0.000 0.000 0.287 153 I C 0.716 176.819 176.117 -0.023 0.000 1.048 153 I CA -0.271 61.018 61.300 -0.019 0.000 1.383 153 I CB 1.678 39.655 38.000 -0.038 0.000 1.412 153 I HN 0.389 nan 8.210 nan 0.000 0.531 154 S N 5.033 120.712 115.700 -0.034 0.000 2.509 154 S HA 0.501 4.971 4.470 -0.000 0.000 0.297 154 S C -0.622 173.926 174.600 -0.086 0.000 1.118 154 S CA -0.639 57.538 58.200 -0.038 0.000 1.074 154 S CB 1.365 64.561 63.200 -0.007 0.000 1.038 154 S HN 0.303 nan 8.310 nan 0.000 0.498 155 V N 4.740 124.593 119.914 -0.102 0.000 2.406 155 V HA 0.349 4.469 4.120 -0.000 0.000 0.272 155 V C -0.042 176.006 176.094 -0.077 0.000 1.043 155 V CA -0.325 61.875 62.300 -0.166 0.000 0.915 155 V CB 1.249 32.977 31.823 -0.158 0.000 0.988 155 V HN 0.937 nan 8.190 nan 0.000 0.466 156 S N 3.961 119.624 115.700 -0.061 0.000 2.434 156 S HA 0.366 4.835 4.470 -0.000 0.000 0.318 156 S C 0.024 174.632 174.600 0.012 0.000 1.062 156 S CA -0.257 57.941 58.200 -0.003 0.000 1.116 156 S CB 1.019 64.228 63.200 0.014 0.000 0.977 156 S HN 0.748 nan 8.310 nan 0.000 0.480 157 S N 1.675 117.392 115.700 0.029 0.000 2.473 157 S HA 0.304 4.773 4.470 -0.000 0.000 0.307 157 S C 0.160 174.798 174.600 0.062 0.000 1.094 157 S CA -0.761 57.465 58.200 0.045 0.000 1.070 157 S CB 0.880 64.106 63.200 0.043 0.000 1.019 157 S HN 0.507 nan 8.310 nan 0.000 0.480 158 D N 2.856 123.291 120.400 0.059 0.000 2.378 158 D HA 0.058 4.698 4.640 -0.000 0.000 0.227 158 D C 0.244 176.594 176.300 0.083 0.000 1.012 158 D CA 0.788 54.826 54.000 0.063 0.000 0.905 158 D CB -0.021 40.807 40.800 0.046 0.000 0.895 158 D HN 0.509 nan 8.370 nan 0.000 0.532 159 M N 0.158 119.810 119.600 0.087 0.000 2.078 159 M HA 0.157 4.637 4.480 -0.000 0.000 0.320 159 M C -0.329 176.043 176.300 0.119 0.000 0.969 159 M CA -0.671 54.693 55.300 0.107 0.000 0.929 159 M CB 1.297 33.945 32.600 0.080 0.000 1.504 159 M HN -0.099 nan 8.290 nan 0.000 0.419 160 Y N 4.843 125.142 120.300 -0.002 0.000 2.262 160 Y HA 0.183 4.733 4.550 -0.000 0.000 0.295 160 Y C -0.697 175.144 175.900 -0.098 0.000 1.121 160 Y CA 1.146 59.187 58.100 -0.098 0.000 1.144 160 Y CB 0.519 38.809 38.460 -0.283 0.000 1.043 160 Y HN 0.596 nan 8.280 nan 0.000 0.528 161 Y N 3.412 123.885 120.300 0.288 0.000 2.491 161 Y HA 0.348 4.898 4.550 -0.000 0.000 0.334 161 Y C -2.011 173.957 175.900 0.113 0.000 0.969 161 Y CA -2.939 55.283 58.100 0.204 0.000 1.241 161 Y CB 0.207 38.785 38.460 0.197 0.000 1.105 161 Y HN 0.052 nan 8.280 nan 0.000 0.503 162 P HA 0.162 nan 4.420 nan 0.000 0.276 162 P C -1.037 176.328 177.300 0.109 0.000 1.252 162 P CA -0.414 62.751 63.100 0.108 0.000 0.802 162 P CB 1.753 33.476 31.700 0.039 0.000 1.035 163 N N -0.567 118.177 118.700 0.072 0.000 2.906 163 N HA 0.297 5.037 4.740 -0.000 0.000 0.327 163 N C 0.118 175.651 175.510 0.037 0.000 1.344 163 N CA -0.985 52.099 53.050 0.057 0.000 0.823 163 N CB 1.312 39.828 38.487 0.049 0.000 1.351 163 N HN 0.134 nan 8.380 nan 0.000 0.604 164 K N -0.276 120.141 120.400 0.028 0.000 2.387 164 K HA 0.297 4.617 4.320 -0.000 0.000 0.198 164 K C 0.977 177.584 176.600 0.012 0.000 1.022 164 K CA 0.019 56.317 56.287 0.018 0.000 1.128 164 K CB 0.108 32.617 32.500 0.016 0.000 0.853 164 K HN 0.483 nan 8.250 nan 0.000 0.523 165 I N 0.539 121.117 120.570 0.014 0.000 2.499 165 I HA -0.013 4.157 4.170 -0.000 0.000 0.243 165 I C 0.619 176.739 176.117 0.006 0.000 1.085 165 I CA 0.384 61.690 61.300 0.009 0.000 1.422 165 I CB 0.262 38.268 38.000 0.011 0.000 1.165 165 I HN -0.005 nan 8.210 nan 0.000 0.440 166 I N 3.576 124.151 120.570 0.009 0.000 2.331 166 I HA 0.257 4.427 4.170 -0.000 0.000 0.292 166 I C -2.033 174.087 176.117 0.004 0.000 0.998 166 I CA -2.440 58.864 61.300 0.005 0.000 1.267 166 I CB 0.206 38.211 38.000 0.009 0.000 1.386 166 I HN -0.008 nan 8.210 nan 0.000 0.476 167 P HA 0.058 nan 4.420 nan 0.000 0.269 167 P C -0.102 177.193 177.300 -0.009 0.000 1.209 167 P CA -0.184 62.909 63.100 -0.011 0.000 0.776 167 P CB 0.962 32.648 31.700 -0.023 0.000 0.876 168 S N 1.776 117.473 115.700 -0.005 0.000 2.576 168 S HA 0.125 4.595 4.470 -0.000 0.000 0.276 168 S C 1.080 175.671 174.600 -0.014 0.000 1.339 168 S CA -0.486 57.715 58.200 0.001 0.000 1.039 168 S CB 0.172 63.372 63.200 0.001 0.000 0.902 168 S HN 0.349 nan 8.310 nan 0.000 0.516 169 R N 3.033 123.526 120.500 -0.012 0.000 2.317 169 R HA 0.238 4.578 4.340 -0.000 0.000 0.208 169 R C 1.586 177.829 176.300 -0.094 0.000 0.914 169 R CA 0.042 56.070 56.100 -0.120 0.000 1.060 169 R CB -0.209 29.991 30.300 -0.168 0.000 1.015 169 R HN 0.644 nan 8.270 nan 0.000 0.498 170 L N 0.784 122.054 121.223 0.078 0.000 2.042 170 L HA -0.235 4.105 4.340 -0.000 0.000 0.210 170 L C 2.528 179.585 176.870 0.311 0.000 1.076 170 L CA 1.630 56.583 54.840 0.188 0.000 0.749 170 L CB -0.418 41.679 42.059 0.063 0.000 0.893 170 L HN 0.307 nan 8.230 nan 0.000 0.432 171 E N 0.169 120.504 120.200 0.225 0.000 2.110 171 E HA -0.243 4.107 4.350 -0.000 0.000 0.193 171 E C 1.657 178.242 176.600 -0.025 0.000 0.988 171 E CA 1.349 57.766 56.400 0.029 0.000 0.804 171 E CB 0.123 29.721 29.700 -0.169 0.000 0.745 171 E HN 0.428 nan 8.360 nan 0.000 0.458 172 D N -0.146 120.185 120.400 -0.114 0.000 2.104 172 D HA -0.187 4.453 4.640 -0.000 0.000 0.194 172 D C 1.754 177.974 176.300 -0.132 0.000 0.994 172 D CA 1.256 55.135 54.000 -0.201 0.000 0.830 172 D CB -0.528 40.033 40.800 -0.398 0.000 0.959 172 D HN 0.410 nan 8.370 nan 0.000 0.452 173 Y N 0.537 120.864 120.300 0.045 0.000 2.352 173 Y HA -0.137 4.413 4.550 -0.000 0.000 0.292 173 Y C 2.778 178.708 175.900 0.051 0.000 1.136 173 Y CA 0.721 58.844 58.100 0.039 0.000 1.227 173 Y CB -0.009 38.469 38.460 0.030 0.000 0.991 173 Y HN -0.085 nan 8.280 nan 0.000 0.545 174 S N 0.458 116.291 115.700 0.221 0.000 2.368 174 S HA -0.181 4.289 4.470 -0.000 0.000 0.224 174 S C 1.913 176.569 174.600 0.093 0.000 1.029 174 S CA 1.344 59.656 58.200 0.186 0.000 0.988 174 S CB -0.116 63.247 63.200 0.272 0.000 0.838 174 S HN 0.387 nan 8.310 nan 0.000 0.462 175 K N 0.801 121.229 120.400 0.046 0.000 2.097 175 K HA 0.081 4.401 4.320 -0.000 0.000 0.205 175 K C 2.021 178.641 176.600 0.033 0.000 1.050 175 K CA 1.102 57.396 56.287 0.012 0.000 0.938 175 K CB -0.277 32.208 32.500 -0.025 0.000 0.718 175 K HN 0.418 nan 8.250 nan 0.000 0.442 176 A N 1.218 124.078 122.820 0.067 0.000 2.235 176 A HA -0.041 4.279 4.320 -0.000 0.000 0.208 176 A C 0.064 177.696 177.584 0.079 0.000 1.172 176 A CA 0.281 52.368 52.037 0.084 0.000 0.786 176 A CB -0.209 18.881 19.000 0.150 0.000 0.804 176 A HN 0.414 nan 8.150 nan 0.000 0.479 177 N N -2.566 116.178 118.700 0.072 0.000 2.952 177 N HA -0.147 4.592 4.740 -0.000 0.000 0.245 177 N C 0.203 175.745 175.510 0.053 0.000 1.029 177 N CA 0.861 53.944 53.050 0.055 0.000 0.870 177 N CB -1.819 36.692 38.487 0.040 0.000 1.121 177 N HN 0.758 nan 8.380 nan 0.000 0.559 178 A N 0.234 123.098 122.820 0.073 0.000 2.440 178 A HA 0.650 4.970 4.320 -0.000 0.000 0.251 178 A C 1.481 179.080 177.584 0.024 0.000 1.089 178 A CA 0.642 52.702 52.037 0.038 0.000 0.779 178 A CB 0.546 19.565 19.000 0.032 0.000 1.022 178 A HN 0.378 nan 8.150 nan 0.000 0.492 179 A N 2.531 125.352 122.820 0.002 0.000 1.874 179 A HA 0.353 4.673 4.320 -0.000 0.000 0.214 179 A C 1.114 178.669 177.584 -0.049 0.000 1.189 179 A CA 1.928 53.950 52.037 -0.026 0.000 0.615 179 A CB -0.752 18.241 19.000 -0.011 0.000 0.830 179 A HN 2.011 nan 8.150 nan 0.000 0.443 180 V N -4.724 115.168 119.914 -0.036 0.000 3.165 180 V HA 0.815 4.935 4.120 -0.000 0.000 0.309 180 V C -0.669 175.395 176.094 -0.050 0.000 1.267 180 V CA -0.535 61.736 62.300 -0.049 0.000 1.067 180 V CB 1.330 33.139 31.823 -0.023 0.000 1.082 180 V HN 0.608 nan 8.190 nan 0.000 0.451 181 V N 1.604 121.486 119.914 -0.053 0.000 2.686 181 V HA 0.951 5.071 4.120 -0.000 0.000 0.306 181 V C -0.781 175.319 176.094 0.010 0.000 1.065 181 V CA 0.459 62.731 62.300 -0.046 0.000 0.894 181 V CB 1.626 33.384 31.823 -0.109 0.000 1.004 181 V HN 1.468 nan 8.190 nan 0.000 0.424 182 E N 5.688 125.909 120.200 0.034 0.000 2.350 182 E HA 0.563 4.913 4.350 -0.000 0.000 0.243 182 E C -0.477 176.173 176.600 0.084 0.000 0.959 182 E CA -0.661 55.789 56.400 0.084 0.000 0.883 182 E CB 1.237 30.991 29.700 0.090 0.000 1.820 182 E HN 0.431 nan 8.360 nan 0.000 0.441 183 M N -0.528 119.131 119.600 0.100 0.000 2.340 183 M HA 0.363 4.843 4.480 -0.000 0.000 0.345 183 M C -0.364 175.969 176.300 0.056 0.000 1.008 183 M CA 0.233 55.582 55.300 0.082 0.000 0.987 183 M CB 0.609 33.267 32.600 0.098 0.000 1.598 183 M HN 0.494 nan 8.290 nan 0.000 0.569 184 E N -0.511 119.723 120.200 0.057 0.000 2.653 184 E HA 0.125 4.475 4.350 -0.000 0.000 0.218 184 E C 1.160 177.811 176.600 0.085 0.000 0.911 184 E CA -0.090 56.333 56.400 0.038 0.000 1.355 184 E CB 0.324 29.969 29.700 -0.092 0.000 1.314 184 E HN 0.097 nan 8.360 nan 0.000 0.686 185 L N 1.317 122.579 121.223 0.064 0.000 2.046 185 L HA -0.011 4.329 4.340 -0.000 0.000 0.208 185 L C 2.087 178.973 176.870 0.025 0.000 1.077 185 L CA 2.171 57.035 54.840 0.040 0.000 0.747 185 L CB -0.586 41.491 42.059 0.030 0.000 0.896 185 L HN 0.201 nan 8.230 nan 0.000 0.432 186 A N -1.901 120.937 122.820 0.029 0.000 1.933 186 A HA -0.194 4.125 4.320 -0.000 0.000 0.218 186 A C 2.245 179.859 177.584 0.050 0.000 1.175 186 A CA 2.179 54.231 52.037 0.025 0.000 0.628 186 A CB -1.084 17.929 19.000 0.022 0.000 0.814 186 A HN 0.500 nan 8.150 nan 0.000 0.444 187 T N 0.151 114.755 114.554 0.083 0.000 2.746 187 T HA -0.136 4.214 4.350 -0.000 0.000 0.267 187 T C 1.842 176.632 174.700 0.149 0.000 1.039 187 T CA 1.506 63.680 62.100 0.123 0.000 1.142 187 T CB -0.377 68.579 68.868 0.145 0.000 0.866 187 T HN 0.368 nan 8.240 nan 0.000 0.444 188 L N 0.947 122.238 121.223 0.114 0.000 2.017 188 L HA 0.020 4.360 4.340 -0.000 0.000 0.208 188 L C 2.312 179.108 176.870 -0.124 0.000 1.073 188 L CA 1.778 56.510 54.840 -0.180 0.000 0.745 188 L CB -0.708 41.045 42.059 -0.510 0.000 0.894 188 L HN 0.234 nan 8.230 nan 0.000 0.432 189 M N -1.567 117.997 119.600 -0.061 0.000 2.080 189 M HA -0.229 4.251 4.480 -0.000 0.000 0.260 189 M C 2.123 178.438 176.300 0.024 0.000 1.068 189 M CA 1.997 57.280 55.300 -0.028 0.000 1.109 189 M CB -0.603 31.988 32.600 -0.014 0.000 1.342 189 M HN 0.189 nan 8.290 nan 0.000 0.405 190 V N 0.705 120.651 119.914 0.053 0.000 2.295 190 V HA -0.266 3.854 4.120 -0.000 0.000 0.246 190 V C 2.221 178.345 176.094 0.049 0.000 1.049 190 V CA 1.847 64.203 62.300 0.094 0.000 1.024 190 V CB -0.588 31.276 31.823 0.069 0.000 0.648 190 V HN 0.445 nan 8.190 nan 0.000 0.447 191 I N 0.560 121.150 120.570 0.034 0.000 2.286 191 I HA -0.161 4.009 4.170 -0.000 0.000 0.248 191 I C 2.541 178.661 176.117 0.005 0.000 1.115 191 I CA 1.548 62.862 61.300 0.024 0.000 1.392 191 I CB -0.883 37.163 38.000 0.077 0.000 1.065 191 I HN 0.420 nan 8.210 nan 0.000 0.418 192 G N 0.416 109.208 108.800 -0.013 0.000 2.433 192 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.216 192 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.216 192 G C 1.639 176.548 174.900 0.015 0.000 1.186 192 G CA 1.383 46.469 45.100 -0.024 0.000 0.779 192 G HN 0.265 nan 8.290 nan 0.000 0.543 193 T N 1.574 116.163 114.554 0.058 0.000 2.720 193 T HA -0.081 4.269 4.350 -0.000 0.000 0.268 193 T C 2.424 177.169 174.700 0.075 0.000 1.037 193 T CA 1.121 63.289 62.100 0.113 0.000 1.144 193 T CB -0.243 68.785 68.868 0.268 0.000 0.864 193 T HN 0.148 nan 8.240 nan 0.000 0.444 194 L N 0.143 121.378 121.223 0.019 0.000 2.093 194 L HA -0.011 4.328 4.340 -0.000 0.000 0.208 194 L C 2.507 179.364 176.870 -0.022 0.000 1.085 194 L CA 1.037 55.850 54.840 -0.045 0.000 0.755 194 L CB -0.364 41.636 42.059 -0.098 0.000 0.904 194 L HN 0.062 nan 8.230 nan 0.000 0.435 195 R N 0.508 121.004 120.500 -0.007 0.000 2.359 195 R HA 0.090 4.430 4.340 -0.000 0.000 0.231 195 R C 0.069 176.372 176.300 0.004 0.000 0.913 195 R CA -0.082 56.015 56.100 -0.004 0.000 1.075 195 R CB 0.005 30.303 30.300 -0.003 0.000 1.087 195 R HN 0.248 nan 8.270 nan 0.000 0.515 196 K N 0.368 120.777 120.400 0.014 0.000 3.096 196 K HA -0.127 4.193 4.320 -0.000 0.000 0.266 196 K C -0.837 175.771 176.600 0.014 0.000 1.043 196 K CA 0.406 56.706 56.287 0.023 0.000 0.758 196 K CB -1.401 31.115 32.500 0.026 0.000 1.260 196 K HN -0.052 nan 8.250 nan 0.000 0.481 197 V N 1.213 121.127 119.914 -0.001 0.000 2.495 197 V HA 0.196 4.316 4.120 -0.000 0.000 0.298 197 V C 0.310 176.387 176.094 -0.028 0.000 1.031 197 V CA -0.831 61.455 62.300 -0.025 0.000 0.871 197 V CB 1.824 33.618 31.823 -0.047 0.000 0.988 197 V HN 0.124 nan 8.190 nan 0.000 0.432 198 K N 3.259 123.641 120.400 -0.030 0.000 2.339 198 K HA 0.453 4.773 4.320 -0.000 0.000 0.286 198 K C 0.222 176.785 176.600 -0.061 0.000 1.050 198 K CA -0.162 56.108 56.287 -0.029 0.000 0.956 198 K CB 0.863 33.355 32.500 -0.013 0.000 0.990 198 K HN 0.878 nan 8.250 nan 0.000 0.475 199 T N -0.888 113.631 114.554 -0.057 0.000 2.942 199 T HA 0.796 5.146 4.350 -0.000 0.000 0.289 199 T C 0.207 174.879 174.700 -0.047 0.000 1.044 199 T CA -0.871 61.179 62.100 -0.084 0.000 1.023 199 T CB 2.126 70.924 68.868 -0.117 0.000 1.123 199 T HN 0.633 nan 8.240 nan 0.000 0.512 200 G N -1.463 107.306 108.800 -0.052 0.000 2.600 200 G HA2 0.723 4.683 3.960 -0.000 0.000 0.293 200 G HA3 0.723 4.683 3.960 -0.000 0.000 0.293 200 G C -0.889 174.007 174.900 -0.007 0.000 1.408 200 G CA -0.543 44.556 45.100 -0.003 0.000 0.782 200 G HN 1.266 nan 8.290 nan 0.000 0.482 201 G N -0.803 108.015 108.800 0.031 0.000 2.761 201 G HA2 0.579 4.539 3.960 -0.000 0.000 0.296 201 G HA3 0.579 4.539 3.960 -0.000 0.000 0.296 201 G C -1.726 173.201 174.900 0.046 0.000 1.416 201 G CA -0.412 44.708 45.100 0.033 0.000 1.105 201 G HN 0.936 nan 8.290 nan 0.000 0.565 202 I N 1.899 122.488 120.570 0.032 0.000 2.509 202 I HA 0.796 4.966 4.170 -0.000 0.000 0.293 202 I C -1.192 174.948 176.117 0.039 0.000 1.020 202 I CA -1.285 60.032 61.300 0.029 0.000 1.088 202 I CB 1.750 39.750 38.000 -0.001 0.000 1.267 202 I HN 0.404 nan 8.210 nan 0.000 0.430 203 L N 7.497 128.749 121.223 0.048 0.000 2.393 203 L HA 0.600 4.940 4.340 -0.000 0.000 0.260 203 L C -0.975 175.925 176.870 0.051 0.000 1.002 203 L CA -0.691 54.180 54.840 0.052 0.000 0.818 203 L CB 2.350 44.446 42.059 0.062 0.000 1.369 203 L HN 0.525 nan 8.230 nan 0.000 0.412 204 I N 1.249 121.845 120.570 0.043 0.000 2.474 204 I HA 0.476 4.646 4.170 -0.000 0.000 0.294 204 I C -0.653 175.490 176.117 0.042 0.000 1.005 204 I CA -0.854 60.469 61.300 0.039 0.000 1.113 204 I CB 1.938 39.949 38.000 0.018 0.000 1.289 204 I HN 0.263 nan 8.210 nan 0.000 0.436 205 V N 7.024 126.965 119.914 0.045 0.000 2.555 205 V HA 0.137 4.257 4.120 -0.000 0.000 0.286 205 V C 0.531 176.643 176.094 0.030 0.000 1.044 205 V CA -0.076 62.251 62.300 0.044 0.000 1.026 205 V CB 0.972 32.816 31.823 0.036 0.000 0.981 205 V HN 0.874 nan 8.190 nan 0.000 0.480 206 D N 1.978 122.404 120.400 0.044 0.000 2.503 206 D HA 0.376 5.016 4.640 -0.000 0.000 0.218 206 D C 0.383 176.693 176.300 0.017 0.000 1.183 206 D CA 0.605 54.582 54.000 -0.039 0.000 0.827 206 D CB 1.231 41.970 40.800 -0.102 0.000 1.034 206 D HN 0.764 nan 8.370 nan 0.000 0.510 207 G N -0.837 108.064 108.800 0.168 0.000 2.327 207 G HA2 0.321 4.281 3.960 -0.000 0.000 0.291 207 G HA3 0.321 4.281 3.960 -0.000 0.000 0.291 207 G C -1.942 173.105 174.900 0.246 0.000 1.290 207 G CA -0.304 44.984 45.100 0.314 0.000 0.857 207 G HN 0.293 nan 8.290 nan 0.000 0.520 208 C N 2.213 121.656 119.300 0.239 0.000 2.381 208 C HA 0.732 5.192 4.460 -0.000 0.000 0.328 208 C C -1.101 173.675 174.990 -0.358 0.000 1.190 208 C CA -1.342 57.649 59.018 -0.045 0.000 1.369 208 C CB 1.459 29.196 27.740 -0.005 0.000 2.029 208 C HN 0.584 nan 8.230 nan 0.000 0.448 209 P HA -0.120 nan 4.420 nan 0.000 0.219 209 P C 1.337 178.020 177.300 -1.029 0.000 1.146 209 P CA 1.572 63.610 63.100 -1.770 0.000 0.808 209 P CB -0.031 30.772 31.700 -1.496 0.000 0.779 210 F N 0.538 120.208 119.950 -0.467 0.000 2.293 210 F HA -0.013 4.513 4.527 -0.000 0.000 0.300 210 F C 2.009 177.704 175.800 -0.174 0.000 1.086 210 F CA 0.624 58.461 58.000 -0.272 0.000 1.375 210 F CB -0.265 38.634 39.000 -0.168 0.000 1.045 210 F HN -0.118 nan 8.300 nan 0.000 0.516 211 K N -1.095 119.321 120.400 0.026 0.000 2.537 211 K HA 0.014 4.334 4.320 -0.000 0.000 0.206 211 K C 0.757 177.484 176.600 0.211 0.000 1.041 211 K CA -0.346 56.006 56.287 0.108 0.000 1.090 211 K CB 0.098 32.673 32.500 0.125 0.000 0.833 211 K HN 0.124 nan 8.250 nan 0.000 0.493 212 W N 2.493 123.809 121.300 0.027 0.000 2.338 212 W HA -0.185 4.475 4.660 -0.000 0.000 0.304 212 W C 1.529 178.063 176.519 0.026 0.000 1.212 212 W CA 1.524 58.872 57.345 0.005 0.000 1.264 212 W CB -0.887 28.520 29.460 -0.089 0.000 1.142 212 W HN 0.321 nan 8.180 nan 0.000 0.512 213 D N -0.088 120.468 120.400 0.259 0.000 2.265 213 D HA -0.213 4.427 4.640 -0.000 0.000 0.208 213 D C 1.016 177.393 176.300 0.128 0.000 0.977 213 D CA 1.377 55.474 54.000 0.161 0.000 0.871 213 D CB -1.022 39.848 40.800 0.117 0.000 0.925 213 D HN 0.318 nan 8.370 nan 0.000 0.485 214 E N -0.638 119.644 120.200 0.138 0.000 2.474 214 E HA 0.311 4.661 4.350 -0.000 0.000 0.195 214 E C 0.967 177.639 176.600 0.121 0.000 1.039 214 E CA 0.217 56.683 56.400 0.109 0.000 0.881 214 E CB 0.349 30.107 29.700 0.096 0.000 0.970 214 E HN 0.389 nan 8.360 nan 0.000 0.486 215 G N 2.725 111.619 108.800 0.155 0.000 2.132 215 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.228 215 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.228 215 G C -0.172 174.845 174.900 0.195 0.000 1.000 215 G CA 0.070 45.265 45.100 0.158 0.000 0.693 215 G HN 0.254 nan 8.290 nan 0.000 0.515 216 D N -0.047 120.503 120.400 0.250 0.000 2.619 216 D HA 0.534 5.174 4.640 -0.000 0.000 0.224 216 D C -0.469 176.085 176.300 0.424 0.000 1.133 216 D CA -0.171 53.989 54.000 0.267 0.000 1.017 216 D CB -0.635 40.303 40.800 0.230 0.000 1.077 216 D HN 0.254 nan 8.370 nan 0.000 0.503 217 F N 1.321 121.341 119.950 0.117 0.000 2.639 217 F HA 0.230 4.757 4.527 -0.000 0.000 0.320 217 F C -1.721 174.093 175.800 0.023 0.000 1.128 217 F CA -0.947 57.091 58.000 0.064 0.000 1.037 217 F CB 1.400 40.357 39.000 -0.071 0.000 1.288 217 F HN -0.199 nan 8.300 nan 0.000 0.463 218 D N 4.748 124.752 120.400 -0.660 0.000 2.233 218 D HA 0.297 4.937 4.640 -0.000 0.000 0.240 218 D C 0.522 176.321 176.300 -0.835 0.000 1.074 218 D CA -0.224 53.465 54.000 -0.518 0.000 0.838 218 D CB 1.481 42.106 40.800 -0.291 0.000 1.124 218 D HN 0.506 nan 8.370 nan 0.000 0.475 219 N N 1.401 119.831 118.700 -0.448 0.000 2.354 219 N HA -0.041 4.699 4.740 -0.000 0.000 0.179 219 N C -0.255 175.131 175.510 -0.207 0.000 1.021 219 N CA 0.693 53.571 53.050 -0.287 0.000 0.887 219 N CB 0.332 38.782 38.487 -0.062 0.000 0.974 219 N HN 0.392 nan 8.380 nan 0.000 0.437 220 N N 0.978 119.574 118.700 -0.174 0.000 2.372 220 N HA 0.264 5.004 4.740 -0.000 0.000 0.285 220 N C -0.346 175.094 175.510 -0.116 0.000 1.008 220 N CA -0.328 52.654 53.050 -0.113 0.000 0.880 220 N CB 2.219 40.664 38.487 -0.069 0.000 1.239 220 N HN -0.008 nan 8.380 nan 0.000 0.484 221 L N 1.200 122.368 121.223 -0.092 0.000 2.483 221 L HA 0.103 4.443 4.340 -0.000 0.000 0.276 221 L C 0.528 177.374 176.870 -0.041 0.000 1.213 221 L CA -0.533 54.265 54.840 -0.070 0.000 0.843 221 L CB 0.370 42.400 42.059 -0.049 0.000 1.107 221 L HN 0.160 nan 8.230 nan 0.000 0.487 222 V N 5.103 125.002 119.914 -0.026 0.000 2.452 222 V HA -0.073 4.047 4.120 -0.000 0.000 0.286 222 V C -1.177 174.925 176.094 0.014 0.000 0.995 222 V CA -0.646 61.654 62.300 0.001 0.000 1.116 222 V CB 0.285 32.118 31.823 0.017 0.000 0.954 222 V HN 0.743 nan 8.190 nan 0.000 0.473 223 P HA -0.235 nan 4.420 nan 0.000 0.216 223 P C 1.680 179.027 177.300 0.079 0.000 1.167 223 P CA 1.649 64.772 63.100 0.039 0.000 0.914 223 P CB -0.001 31.723 31.700 0.039 0.000 0.793 224 H N -1.054 118.013 119.070 -0.006 0.000 2.389 224 H HA -0.103 4.453 4.556 -0.000 0.000 0.299 224 H C 1.938 177.266 175.328 -0.001 0.000 1.081 224 H CA 0.979 57.026 56.048 -0.002 0.000 1.345 224 H CB 0.172 29.934 29.762 0.000 0.000 1.393 224 H HN 0.062 nan 8.280 nan 0.000 0.520 225 Q N 0.533 120.319 119.800 -0.023 0.000 2.083 225 Q HA -0.105 4.235 4.340 -0.000 0.000 0.198 225 Q C 2.552 178.509 176.000 -0.072 0.000 0.969 225 Q CA 0.570 56.327 55.803 -0.076 0.000 0.838 225 Q CB -0.381 28.352 28.738 -0.009 0.000 0.900 225 Q HN 0.394 nan 8.270 nan 0.000 0.436 226 L N 1.467 122.666 121.223 -0.039 0.000 2.017 226 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 226 L C 2.298 179.136 176.870 -0.053 0.000 1.073 226 L CA 2.168 56.986 54.840 -0.037 0.000 0.745 226 L CB -0.622 41.421 42.059 -0.026 0.000 0.894 226 L HN 0.258 nan 8.230 nan 0.000 0.432 227 E N -0.743 119.423 120.200 -0.056 0.000 2.085 227 E HA -0.281 4.069 4.350 -0.000 0.000 0.194 227 E C 1.867 178.410 176.600 -0.096 0.000 0.994 227 E CA 1.574 57.939 56.400 -0.058 0.000 0.801 227 E CB -0.111 29.578 29.700 -0.019 0.000 0.743 227 E HN 0.577 nan 8.360 nan 0.000 0.453 228 N N 0.424 119.021 118.700 -0.171 0.000 2.120 228 N HA -0.185 4.555 4.740 -0.000 0.000 0.188 228 N C 1.836 177.292 175.510 -0.091 0.000 1.024 228 N CA 1.422 54.373 53.050 -0.165 0.000 0.852 228 N CB -0.376 37.971 38.487 -0.233 0.000 1.003 228 N HN 0.331 nan 8.380 nan 0.000 0.424 229 M N 0.510 120.064 119.600 -0.075 0.000 2.117 229 M HA -0.073 4.407 4.480 -0.000 0.000 0.262 229 M C 1.771 178.043 176.300 -0.047 0.000 1.065 229 M CA 1.278 56.548 55.300 -0.049 0.000 1.114 229 M CB -0.020 32.560 32.600 -0.033 0.000 1.361 229 M HN 0.032 nan 8.290 nan 0.000 0.408 230 I N 0.151 120.689 120.570 -0.053 0.000 2.286 230 I HA -0.324 3.846 4.170 -0.000 0.000 0.248 230 I C 2.184 178.263 176.117 -0.063 0.000 1.115 230 I CA 1.329 62.594 61.300 -0.059 0.000 1.392 230 I CB -0.443 37.520 38.000 -0.063 0.000 1.065 230 I HN 0.315 nan 8.210 nan 0.000 0.418 231 K N 0.822 121.195 120.400 -0.045 0.000 2.097 231 K HA -0.124 4.196 4.320 -0.000 0.000 0.206 231 K C 2.063 178.673 176.600 0.016 0.000 1.049 231 K CA 1.332 57.616 56.287 -0.005 0.000 0.933 231 K CB -0.125 32.384 32.500 0.015 0.000 0.717 231 K HN 0.298 nan 8.250 nan 0.000 0.442 232 I N 0.917 121.478 120.570 -0.014 0.000 2.226 232 I HA -0.267 3.903 4.170 -0.000 0.000 0.245 232 I C 2.517 178.617 176.117 -0.028 0.000 1.100 232 I CA 1.106 62.395 61.300 -0.018 0.000 1.374 232 I CB -0.369 37.608 38.000 -0.038 0.000 1.057 232 I HN 0.137 nan 8.210 nan 0.000 0.413 233 A N 0.864 123.656 122.820 -0.046 0.000 1.898 233 A HA -0.130 4.190 4.320 -0.000 0.000 0.216 233 A C 2.306 179.828 177.584 -0.103 0.000 1.181 233 A CA 1.329 53.321 52.037 -0.075 0.000 0.620 233 A CB -0.790 18.168 19.000 -0.070 0.000 0.819 233 A HN 0.363 nan 8.150 nan 0.000 0.442 234 L N -0.823 120.356 121.223 -0.072 0.000 2.056 234 L HA -0.101 4.239 4.340 -0.000 0.000 0.207 234 L C 2.814 179.810 176.870 0.209 0.000 1.078 234 L CA 1.067 55.876 54.840 -0.051 0.000 0.749 234 L CB -0.715 41.117 42.059 -0.379 0.000 0.901 234 L HN 0.498 nan 8.230 nan 0.000 0.433 235 G N -0.632 108.315 108.800 0.246 0.000 2.408 235 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.217 235 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.217 235 G C 1.752 176.692 174.900 0.068 0.000 1.150 235 G CA 0.754 45.994 45.100 0.234 0.000 0.776 235 G HN 0.456 nan 8.290 nan 0.000 0.542 236 A N 0.062 122.874 122.820 -0.014 0.000 1.873 236 A HA -0.035 4.285 4.320 -0.000 0.000 0.215 236 A C 2.555 180.062 177.584 -0.128 0.000 1.186 236 A CA 1.667 53.662 52.037 -0.069 0.000 0.616 236 A CB -1.001 17.946 19.000 -0.088 0.000 0.823 236 A HN 0.392 nan 8.150 nan 0.000 0.442 237 C N -0.894 118.248 119.300 -0.264 0.000 2.413 237 C HA 0.019 4.479 4.460 -0.000 0.000 0.277 237 C C 3.304 178.098 174.990 -0.327 0.000 1.265 237 C CA 0.818 59.520 59.018 -0.527 0.000 1.752 237 C CB -1.357 25.598 27.740 -1.309 0.000 1.998 237 C HN 0.692 nan 8.230 nan 0.000 0.489 238 A N 0.462 123.246 122.820 -0.060 0.000 1.877 238 A HA -0.199 4.121 4.320 -0.000 0.000 0.216 238 A C 2.177 179.808 177.584 0.078 0.000 1.186 238 A CA 1.688 53.834 52.037 0.182 0.000 0.620 238 A CB -0.493 18.654 19.000 0.246 0.000 0.822 238 A HN 0.670 nan 8.150 nan 0.000 0.443 239 K N -0.503 119.913 120.400 0.026 0.000 2.009 239 K HA -0.097 4.223 4.320 -0.000 0.000 0.210 239 K C 1.899 178.509 176.600 0.017 0.000 1.049 239 K CA 1.619 57.911 56.287 0.009 0.000 0.929 239 K CB -0.432 32.060 32.500 -0.013 0.000 0.714 239 K HN 0.461 nan 8.250 nan 0.000 0.440 240 L N 0.266 121.494 121.223 0.008 0.000 2.131 240 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 240 L C 2.480 179.455 176.870 0.175 0.000 1.092 240 L CA 0.964 55.839 54.840 0.058 0.000 0.759 240 L CB -0.445 41.620 42.059 0.011 0.000 0.903 240 L HN 0.226 nan 8.230 nan 0.000 0.435 241 A N -0.751 122.148 122.820 0.131 0.000 2.015 241 A HA -0.160 4.160 4.320 -0.000 0.000 0.219 241 A C 2.334 180.035 177.584 0.195 0.000 1.163 241 A CA 1.942 54.099 52.037 0.200 0.000 0.646 241 A CB -0.732 18.392 19.000 0.207 0.000 0.806 241 A HN 0.345 nan 8.150 nan 0.000 0.448 242 T N 0.447 115.070 114.554 0.115 0.000 2.720 242 T HA -0.172 4.178 4.350 -0.000 0.000 0.268 242 T C 1.793 176.509 174.700 0.027 0.000 1.037 242 T CA 1.897 64.033 62.100 0.060 0.000 1.144 242 T CB -0.260 68.623 68.868 0.025 0.000 0.864 242 T HN 0.617 nan 8.240 nan 0.000 0.444 243 K N 0.072 120.470 120.400 -0.002 0.000 2.280 243 K HA -0.080 4.240 4.320 -0.000 0.000 0.202 243 K C 0.871 177.273 176.600 -0.330 0.000 1.047 243 K CA 1.143 57.316 56.287 -0.190 0.000 0.942 243 K CB -0.114 32.208 32.500 -0.296 0.000 0.739 243 K HN 0.489 nan 8.250 nan 0.000 0.457 244 Y N -0.249 120.049 120.300 -0.004 0.000 2.636 244 Y HA 0.342 4.892 4.550 -0.000 0.000 0.260 244 Y C 0.613 176.515 175.900 0.005 0.000 1.177 244 Y CA -0.776 57.324 58.100 0.001 0.000 1.209 244 Y CB 0.319 38.781 38.460 0.004 0.000 1.166 244 Y HN -0.044 nan 8.280 nan 0.000 0.531 245 A N 0.000 122.879 122.820 0.099 0.000 2.254 245 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 245 A CA 0.000 52.075 52.037 0.063 0.000 0.836 245 A CB 0.000 19.027 19.000 0.046 0.000 0.831 245 A HN 0.000 nan 8.150 nan 0.000 0.486