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 3ll8_1_A DATA FIRST_RESID 14 DATA SEQUENCE TDRVVKAVPF PPSHRLTAKE VFDNDGKPRV DILKAHLMKE GRLEESVALR DATA SEQUENCE IITEGASILR QEKNLLDIDA PVTVCGDIHG QFFDLMKLFE VGGSPANTRY DATA SEQUENCE LFLGDYVDRG YFSIECVLYL WALKILYPKT LFLLRGNHEC RHLTEYFTFK DATA SEQUENCE QECKIKYSER VYDACMDAFD CLPLAALMNQ QFLCVHGGLS PEINTLDDIR DATA SEQUENCE KLDRFKEPPA YGPMCDILWS DPLEDFGNEK TQEHFTHNTV RGCSYFYSYP DATA SEQUENCE AVCEFLQHNN LLSILRAHEA QDAGYRMYRK SQTTGFPSLI TIFSAPNYLD DATA SEQUENCE VYNNKAAVLK YENNVMNIRQ FNCSPHPYWL PNFMDVFTWS LPFVGEKVTE DATA SEQUENCE MLVNVLN 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 14 T HA 0.000 nan 4.350 nan 0.000 0.228 14 T C 0.000 174.727 174.700 0.044 0.000 1.109 14 T CA 0.000 62.132 62.100 0.054 0.000 1.349 14 T CB 0.000 68.918 68.868 0.084 0.000 0.612 15 D N -0.640 119.785 120.400 0.042 0.000 2.319 15 D HA 0.077 4.816 4.640 0.165 0.000 0.230 15 D C 0.612 176.924 176.300 0.019 0.000 1.094 15 D CA -0.494 53.522 54.000 0.028 0.000 0.856 15 D CB -0.305 40.510 40.800 0.025 0.000 0.915 15 D HN 0.665 nan 8.370 nan 0.000 0.517 16 R N 0.357 120.873 120.500 0.026 0.000 2.504 16 R HA 0.047 4.486 4.340 0.165 0.000 0.291 16 R C 0.737 177.025 176.300 -0.019 0.000 0.974 16 R CA -0.077 56.021 56.100 -0.004 0.000 1.077 16 R CB 0.719 31.029 30.300 0.016 0.000 0.926 16 R HN -0.091 nan 8.270 nan 0.000 0.407 17 V N 4.676 124.566 119.914 -0.041 0.000 2.331 17 V HA -0.079 4.139 4.120 0.165 0.000 0.242 17 V C 0.524 176.593 176.094 -0.041 0.000 1.034 17 V CA 1.054 63.333 62.300 -0.035 0.000 1.027 17 V CB 0.301 32.101 31.823 -0.038 0.000 0.667 17 V HN 0.569 nan 8.190 nan 0.000 0.457 18 V N 2.154 122.031 119.914 -0.062 0.000 2.221 18 V HA 0.200 4.419 4.120 0.165 0.000 0.258 18 V C 1.345 177.406 176.094 -0.055 0.000 1.179 18 V CA -0.349 61.914 62.300 -0.061 0.000 1.022 18 V CB 0.381 32.156 31.823 -0.080 0.000 1.228 18 V HN 0.370 nan 8.190 nan 0.000 0.487 19 K N 2.919 123.301 120.400 -0.030 0.000 2.103 19 K HA -0.130 4.289 4.320 0.165 0.000 0.207 19 K C 2.203 178.799 176.600 -0.007 0.000 1.048 19 K CA 1.451 57.732 56.287 -0.010 0.000 0.930 19 K CB -0.341 32.161 32.500 0.003 0.000 0.716 19 K HN 0.642 nan 8.250 nan 0.000 0.444 20 A N 1.421 124.231 122.820 -0.016 0.000 2.024 20 A HA -0.077 4.342 4.320 0.165 0.000 0.220 20 A C 1.186 178.759 177.584 -0.018 0.000 1.164 20 A CA 0.720 52.749 52.037 -0.013 0.000 0.643 20 A CB -0.312 18.676 19.000 -0.019 0.000 0.806 20 A HN 0.054 nan 8.150 nan 0.000 0.451 21 V N 2.447 122.338 119.914 -0.037 0.000 2.470 21 V HA 0.191 4.409 4.120 0.165 0.000 0.276 21 V C -2.086 173.992 176.094 -0.026 0.000 1.040 21 V CA -1.308 60.961 62.300 -0.051 0.000 1.008 21 V CB 0.573 32.340 31.823 -0.094 0.000 0.990 21 V HN 0.303 nan 8.190 nan 0.000 0.477 22 P HA 0.239 nan 4.420 nan 0.000 0.274 22 P C -0.868 176.485 177.300 0.087 0.000 1.231 22 P CA -0.412 62.724 63.100 0.060 0.000 0.790 22 P CB 0.438 32.173 31.700 0.058 0.000 0.951 23 F N 3.131 123.074 119.950 -0.012 0.000 2.415 23 F HA 0.439 5.065 4.527 0.165 0.000 0.348 23 F C -2.068 173.726 175.800 -0.010 0.000 1.119 23 F CA -3.088 54.902 58.000 -0.016 0.000 1.069 23 F CB 0.133 39.129 39.000 -0.007 0.000 1.124 23 F HN 0.214 nan 8.300 nan 0.000 0.472 24 P HA 0.194 nan 4.420 nan 0.000 0.269 24 P C -2.607 174.767 177.300 0.124 0.000 1.209 24 P CA -0.800 62.412 63.100 0.187 0.000 0.776 24 P CB -0.197 31.585 31.700 0.137 0.000 0.876 25 P HA 0.051 nan 4.420 nan 0.000 0.275 25 P C 0.297 177.625 177.300 0.047 0.000 1.227 25 P CA -0.123 62.999 63.100 0.037 0.000 0.781 25 P CB 0.784 32.549 31.700 0.108 0.000 0.906 26 S N 0.462 116.183 115.700 0.036 0.000 2.503 26 S HA -0.041 4.527 4.470 0.165 0.000 0.217 26 S C 0.814 175.474 174.600 0.100 0.000 0.999 26 S CA 0.082 58.310 58.200 0.048 0.000 0.914 26 S CB -0.951 62.253 63.200 0.007 0.000 0.782 26 S HN 0.642 nan 8.310 nan 0.000 0.520 27 H N 3.048 122.156 119.070 0.063 0.000 2.964 27 H HA 0.330 4.985 4.556 0.165 0.000 0.328 27 H C 0.053 175.466 175.328 0.141 0.000 1.030 27 H CA 0.118 56.214 56.048 0.078 0.000 1.445 27 H CB 0.354 30.154 29.762 0.063 0.000 1.449 27 H HN 0.173 nan 8.280 nan 0.000 0.581 28 R N 5.444 125.659 120.500 -0.476 0.000 2.265 28 R HA 0.236 4.675 4.340 0.165 0.000 0.319 28 R C -0.177 175.763 176.300 -0.600 0.000 1.006 28 R CA -0.858 55.047 56.100 -0.325 0.000 0.880 28 R CB 1.086 31.306 30.300 -0.133 0.000 1.077 28 R HN 0.621 nan 8.270 nan 0.000 0.454 29 L N 3.251 124.230 121.223 -0.408 0.000 2.499 29 L HA 0.015 4.454 4.340 0.165 0.000 0.273 29 L C 1.329 178.120 176.870 -0.133 0.000 1.195 29 L CA 0.328 54.976 54.840 -0.320 0.000 0.882 29 L CB 0.213 42.092 42.059 -0.301 0.000 1.133 29 L HN 0.740 nan 8.230 nan 0.000 0.483 30 T N -0.240 114.285 114.554 -0.048 0.000 2.824 30 T HA 0.402 4.851 4.350 0.165 0.000 0.277 30 T C 1.193 175.931 174.700 0.062 0.000 0.975 30 T CA -0.196 61.916 62.100 0.021 0.000 0.966 30 T CB 1.549 70.451 68.868 0.056 0.000 1.054 30 T HN 0.603 nan 8.240 nan 0.000 0.533 31 A N 0.659 123.534 122.820 0.092 0.000 1.908 31 A HA -0.061 4.358 4.320 0.165 0.000 0.218 31 A C 2.344 180.031 177.584 0.171 0.000 1.181 31 A CA 1.340 53.475 52.037 0.164 0.000 0.627 31 A CB -0.816 18.244 19.000 0.100 0.000 0.818 31 A HN 0.873 nan 8.150 nan 0.000 0.445 32 K N -0.539 119.920 120.400 0.098 0.000 2.217 32 K HA -0.086 4.333 4.320 0.165 0.000 0.202 32 K C 1.790 178.427 176.600 0.061 0.000 1.051 32 K CA 1.277 57.611 56.287 0.080 0.000 0.952 32 K CB -0.077 32.454 32.500 0.051 0.000 0.736 32 K HN 0.637 nan 8.250 nan 0.000 0.453 33 E N 0.317 120.545 120.200 0.047 0.000 2.112 33 E HA -0.099 4.350 4.350 0.165 0.000 0.190 33 E C 1.933 178.518 176.600 -0.025 0.000 0.979 33 E CA 0.801 57.210 56.400 0.014 0.000 0.814 33 E CB 0.241 29.951 29.700 0.017 0.000 0.762 33 E HN -0.004 nan 8.360 nan 0.000 0.460 34 V N 0.263 120.156 119.914 -0.035 0.000 2.500 34 V HA -0.042 4.177 4.120 0.165 0.000 0.243 34 V C 0.415 176.324 176.094 -0.308 0.000 1.039 34 V CA 0.935 63.124 62.300 -0.185 0.000 1.053 34 V CB -0.058 31.619 31.823 -0.242 0.000 0.695 34 V HN 0.056 nan 8.190 nan 0.000 0.463 35 F N 0.602 120.538 119.950 -0.024 0.000 2.411 35 F HA 0.457 5.083 4.527 0.164 0.000 0.352 35 F C 0.330 176.113 175.800 -0.027 0.000 1.123 35 F CA -0.917 57.064 58.000 -0.031 0.000 1.044 35 F CB 0.820 39.802 39.000 -0.030 0.000 1.135 35 F HN -0.062 nan 8.300 nan 0.000 0.461 36 D N 1.640 122.113 120.400 0.121 0.000 2.384 36 D HA -0.027 4.712 4.640 0.165 0.000 0.244 36 D C 1.037 177.381 176.300 0.073 0.000 1.251 36 D CA -0.013 54.028 54.000 0.069 0.000 0.961 36 D CB 0.646 41.462 40.800 0.025 0.000 1.116 36 D HN 0.722 nan 8.370 nan 0.000 0.484 37 N N -0.245 118.478 118.700 0.039 0.000 2.571 37 N HA -0.135 4.703 4.740 0.165 0.000 0.189 37 N C -0.067 175.452 175.510 0.015 0.000 1.154 37 N CA 0.142 53.206 53.050 0.024 0.000 0.907 37 N CB 0.055 38.550 38.487 0.013 0.000 0.977 37 N HN 0.242 nan 8.380 nan 0.000 0.449 38 D N -0.957 119.455 120.400 0.019 0.000 2.349 38 D HA 0.157 4.896 4.640 0.165 0.000 0.214 38 D C 1.284 177.594 176.300 0.016 0.000 1.063 38 D CA 0.266 54.271 54.000 0.008 0.000 0.847 38 D CB 0.029 40.829 40.800 0.001 0.000 0.933 38 D HN 0.288 nan 8.370 nan 0.000 0.513 39 G N 0.130 108.958 108.800 0.047 0.000 2.176 39 G HA2 -0.302 3.757 3.960 0.165 0.000 0.253 39 G HA3 -0.302 3.757 3.960 0.165 0.000 0.253 39 G C 0.108 175.115 174.900 0.179 0.000 0.979 39 G CA -0.020 45.121 45.100 0.067 0.000 0.641 39 G HN 0.415 nan 8.290 nan 0.000 0.530 40 K N 1.810 122.282 120.400 0.120 0.000 2.201 40 K HA 0.447 4.866 4.320 0.165 0.000 0.278 40 K C -2.312 174.293 176.600 0.008 0.000 1.027 40 K CA -1.809 54.503 56.287 0.043 0.000 0.909 40 K CB 1.683 34.152 32.500 -0.051 0.000 1.062 40 K HN 0.066 nan 8.250 nan 0.000 0.465 41 P HA 0.065 nan 4.420 nan 0.000 0.271 41 P C -0.901 176.237 177.300 -0.270 0.000 1.216 41 P CA -0.131 62.709 63.100 -0.433 0.000 0.776 41 P CB 0.582 31.982 31.700 -0.501 0.000 0.881 42 R N 1.959 122.311 120.500 -0.247 0.000 2.408 42 R HA 0.125 4.564 4.340 0.165 0.000 0.308 42 R C 1.403 177.635 176.300 -0.114 0.000 1.210 42 R CA -0.332 55.684 56.100 -0.140 0.000 1.115 42 R CB 0.027 30.270 30.300 -0.095 0.000 1.127 42 R HN 0.349 nan 8.270 nan 0.000 0.523 43 V N -0.509 119.341 119.914 -0.107 0.000 2.626 43 V HA -0.200 4.019 4.120 0.165 0.000 0.252 43 V C 1.738 177.887 176.094 0.091 0.000 1.067 43 V CA 1.722 63.992 62.300 -0.049 0.000 1.081 43 V CB -0.354 31.373 31.823 -0.161 0.000 0.686 43 V HN 0.596 nan 8.190 nan 0.000 0.468 44 D N 0.805 121.231 120.400 0.045 0.000 2.144 44 D HA -0.182 4.557 4.640 0.165 0.000 0.200 44 D C 2.097 178.437 176.300 0.066 0.000 0.978 44 D CA 1.671 55.708 54.000 0.060 0.000 0.833 44 D CB -0.246 40.573 40.800 0.032 0.000 0.961 44 D HN 0.528 nan 8.370 nan 0.000 0.470 45 I N -0.038 120.557 120.570 0.042 0.000 2.233 45 I HA -0.190 4.079 4.170 0.165 0.000 0.243 45 I C 2.549 178.712 176.117 0.077 0.000 1.093 45 I CA 0.296 61.621 61.300 0.041 0.000 1.380 45 I CB -0.078 37.922 38.000 -0.001 0.000 1.067 45 I HN -0.058 nan 8.210 nan 0.000 0.413 46 L N 1.237 122.504 121.223 0.073 0.000 2.013 46 L HA -0.284 4.155 4.340 0.165 0.000 0.212 46 L C 2.521 179.510 176.870 0.198 0.000 1.073 46 L CA 1.987 56.907 54.840 0.133 0.000 0.753 46 L CB -0.614 41.514 42.059 0.116 0.000 0.890 46 L HN 0.126 nan 8.230 nan 0.000 0.432 47 K N -0.889 119.636 120.400 0.208 0.000 2.032 47 K HA -0.213 4.205 4.320 0.165 0.000 0.209 47 K C 1.982 178.630 176.600 0.080 0.000 1.048 47 K CA 1.555 57.888 56.287 0.076 0.000 0.927 47 K CB -0.311 32.185 32.500 -0.006 0.000 0.712 47 K HN 0.409 nan 8.250 nan 0.000 0.441 48 A N 0.487 123.366 122.820 0.098 0.000 1.877 48 A HA -0.227 4.192 4.320 0.165 0.000 0.216 48 A C 2.013 179.687 177.584 0.149 0.000 1.186 48 A CA 2.004 54.105 52.037 0.106 0.000 0.620 48 A CB -0.996 18.064 19.000 0.100 0.000 0.822 48 A HN 0.613 nan 8.150 nan 0.000 0.443 49 H N -0.117 118.990 119.070 0.063 0.000 2.321 49 H HA 0.011 4.666 4.556 0.165 0.000 0.300 49 H C 1.782 177.143 175.328 0.055 0.000 1.087 49 H CA 1.969 58.056 56.048 0.065 0.000 1.319 49 H CB -0.206 29.591 29.762 0.058 0.000 1.379 49 H HN 0.362 nan 8.280 nan 0.000 0.501 50 L N -0.610 120.653 121.223 0.066 0.000 2.093 50 L HA -0.147 4.292 4.340 0.165 0.000 0.208 50 L C 2.446 179.261 176.870 -0.092 0.000 1.085 50 L CA 1.085 55.854 54.840 -0.117 0.000 0.755 50 L CB -0.371 41.517 42.059 -0.284 0.000 0.904 50 L HN 0.373 nan 8.230 nan 0.000 0.435 51 M N -0.411 119.230 119.600 0.068 0.000 2.346 51 M HA -0.200 4.379 4.480 0.165 0.000 0.263 51 M C 1.577 178.038 176.300 0.267 0.000 1.064 51 M CA 1.598 56.986 55.300 0.147 0.000 1.083 51 M CB -0.197 32.486 32.600 0.139 0.000 1.399 51 M HN 0.134 nan 8.290 nan 0.000 0.435 52 K N 0.139 120.610 120.400 0.119 0.000 2.387 52 K HA 0.081 4.500 4.320 0.165 0.000 0.198 52 K C -0.218 176.421 176.600 0.065 0.000 1.022 52 K CA 0.097 56.440 56.287 0.094 0.000 1.128 52 K CB 0.313 32.835 32.500 0.037 0.000 0.853 52 K HN 0.261 nan 8.250 nan 0.000 0.523 53 E N -0.448 119.802 120.200 0.084 0.000 2.694 53 E HA -0.140 4.309 4.350 0.165 0.000 0.272 53 E C 0.213 176.798 176.600 -0.025 0.000 1.040 53 E CA 0.216 56.685 56.400 0.115 0.000 0.809 53 E CB -1.653 28.163 29.700 0.193 0.000 1.389 53 E HN 0.526 nan 8.360 nan 0.000 0.413 54 G N 0.261 108.903 108.800 -0.263 0.000 2.599 54 G HA2 0.474 4.532 3.960 0.165 0.000 0.264 54 G HA3 0.474 4.532 3.960 0.165 0.000 0.264 54 G C 0.027 174.835 174.900 -0.153 0.000 1.200 54 G CA -0.434 44.349 45.100 -0.529 0.000 0.896 54 G HN 0.013 nan 8.290 nan 0.000 0.536 55 R N -0.858 119.682 120.500 0.067 0.000 2.854 55 R HA 0.502 4.941 4.340 0.165 0.000 0.271 55 R C -0.372 176.105 176.300 0.296 0.000 0.996 55 R CA -0.813 55.387 56.100 0.166 0.000 0.961 55 R CB 1.842 32.084 30.300 -0.095 0.000 1.182 55 R HN 0.339 nan 8.270 nan 0.000 0.479 56 L N 1.016 122.452 121.223 0.354 0.000 2.387 56 L HA 0.362 4.801 4.340 0.165 0.000 0.266 56 L C 0.559 177.554 176.870 0.209 0.000 1.059 56 L CA -0.782 54.189 54.840 0.218 0.000 0.801 56 L CB 0.771 42.934 42.059 0.174 0.000 1.223 56 L HN 0.424 nan 8.230 nan 0.000 0.456 57 E N 0.752 121.004 120.200 0.087 0.000 2.437 57 E HA -0.113 4.335 4.350 0.165 0.000 0.263 57 E C 0.551 177.243 176.600 0.153 0.000 1.030 57 E CA 0.145 56.594 56.400 0.082 0.000 0.934 57 E CB 0.917 30.639 29.700 0.037 0.000 0.943 57 E HN 0.590 nan 8.360 nan 0.000 0.444 58 E N 1.755 122.050 120.200 0.159 0.000 2.110 58 E HA -0.200 4.249 4.350 0.165 0.000 0.193 58 E C 1.782 178.425 176.600 0.071 0.000 0.988 58 E CA 1.477 57.983 56.400 0.175 0.000 0.804 58 E CB 0.101 29.897 29.700 0.160 0.000 0.745 58 E HN 0.537 nan 8.360 nan 0.000 0.458 59 S N -0.222 115.509 115.700 0.052 0.000 2.419 59 S HA -0.125 4.444 4.470 0.165 0.000 0.233 59 S C 2.006 176.628 174.600 0.037 0.000 1.016 59 S CA 1.211 59.427 58.200 0.028 0.000 0.974 59 S CB -0.306 62.907 63.200 0.021 0.000 0.786 59 S HN 0.165 nan 8.310 nan 0.000 0.492 60 V N 2.112 122.066 119.914 0.068 0.000 2.488 60 V HA 0.035 4.253 4.120 0.165 0.000 0.246 60 V C 3.068 179.223 176.094 0.100 0.000 1.046 60 V CA 1.276 63.648 62.300 0.121 0.000 1.053 60 V CB -1.443 30.458 31.823 0.131 0.000 0.679 60 V HN 0.631 nan 8.190 nan 0.000 0.458 61 A N 0.202 123.025 122.820 0.006 0.000 1.877 61 A HA -0.141 4.278 4.320 0.165 0.000 0.216 61 A C 2.120 179.646 177.584 -0.097 0.000 1.186 61 A CA 1.552 53.515 52.037 -0.123 0.000 0.620 61 A CB -0.580 18.178 19.000 -0.403 0.000 0.822 61 A HN 0.373 nan 8.150 nan 0.000 0.443 62 L N -0.119 121.061 121.223 -0.071 0.000 2.043 62 L HA -0.165 4.274 4.340 0.165 0.000 0.212 62 L C 2.530 179.391 176.870 -0.016 0.000 1.075 62 L CA 2.254 57.060 54.840 -0.056 0.000 0.752 62 L CB -1.183 40.852 42.059 -0.040 0.000 0.891 62 L HN 0.571 nan 8.230 nan 0.000 0.432 63 R N -0.363 120.148 120.500 0.017 0.000 2.075 63 R HA -0.120 4.319 4.340 0.165 0.000 0.232 63 R C 2.396 178.760 176.300 0.106 0.000 1.126 63 R CA 1.260 57.364 56.100 0.006 0.000 0.963 63 R CB -0.196 30.063 30.300 -0.068 0.000 0.858 63 R HN 0.285 nan 8.270 nan 0.000 0.435 64 I N 0.664 121.372 120.570 0.231 0.000 2.163 64 I HA -0.326 3.943 4.170 0.165 0.000 0.243 64 I C 2.258 178.507 176.117 0.219 0.000 1.085 64 I CA 1.492 62.958 61.300 0.276 0.000 1.347 64 I CB -0.246 37.856 38.000 0.171 0.000 1.044 64 I HN 0.236 nan 8.210 nan 0.000 0.408 65 I N 0.498 121.115 120.570 0.077 0.000 2.226 65 I HA -0.291 3.978 4.170 0.165 0.000 0.245 65 I C 2.670 178.887 176.117 0.167 0.000 1.100 65 I CA 2.087 63.398 61.300 0.018 0.000 1.374 65 I CB -0.558 37.328 38.000 -0.190 0.000 1.057 65 I HN 0.408 nan 8.210 nan 0.000 0.413 66 T N -2.663 111.944 114.554 0.088 0.000 3.014 66 T HA -0.009 4.439 4.350 0.165 0.000 0.263 66 T C 1.603 176.358 174.700 0.092 0.000 1.078 66 T CA 0.584 62.730 62.100 0.077 0.000 1.135 66 T CB -0.221 68.657 68.868 0.017 0.000 0.895 66 T HN 0.361 nan 8.240 nan 0.000 0.480 67 E N 1.186 121.443 120.200 0.096 0.000 2.107 67 E HA 0.052 4.501 4.350 0.165 0.000 0.191 67 E C 2.508 179.159 176.600 0.086 0.000 0.982 67 E CA 0.697 57.137 56.400 0.066 0.000 0.809 67 E CB -0.431 29.299 29.700 0.048 0.000 0.756 67 E HN 0.669 nan 8.360 nan 0.000 0.459 68 G N 1.553 110.458 108.800 0.175 0.000 2.421 68 G HA2 -0.272 3.787 3.960 0.165 0.000 0.216 68 G HA3 -0.272 3.787 3.960 0.165 0.000 0.216 68 G C 1.722 176.624 174.900 0.002 0.000 1.171 68 G CA 0.920 46.034 45.100 0.024 0.000 0.775 68 G HN 0.334 nan 8.290 nan 0.000 0.543 69 A N 0.753 123.701 122.820 0.214 0.000 1.940 69 A HA -0.004 4.415 4.320 0.165 0.000 0.219 69 A C 2.690 180.342 177.584 0.113 0.000 1.176 69 A CA 2.295 54.456 52.037 0.207 0.000 0.631 69 A CB -0.571 18.571 19.000 0.237 0.000 0.814 69 A HN 0.318 nan 8.150 nan 0.000 0.446 70 S N -0.260 115.484 115.700 0.073 0.000 2.402 70 S HA -0.072 4.496 4.470 0.165 0.000 0.229 70 S C 1.739 176.356 174.600 0.029 0.000 1.021 70 S CA 1.366 59.590 58.200 0.040 0.000 0.974 70 S CB -0.455 62.756 63.200 0.017 0.000 0.800 70 S HN 0.565 nan 8.310 nan 0.000 0.484 71 I N 1.368 121.943 120.570 0.008 0.000 2.202 71 I HA -0.153 4.116 4.170 0.165 0.000 0.242 71 I C 2.054 178.178 176.117 0.012 0.000 1.091 71 I CA 1.028 62.323 61.300 -0.008 0.000 1.368 71 I CB -0.417 37.551 38.000 -0.054 0.000 1.058 71 I HN 0.210 nan 8.210 nan 0.000 0.410 72 L N 0.321 121.544 121.223 0.000 0.000 2.042 72 L HA -0.229 4.209 4.340 0.165 0.000 0.210 72 L C 2.780 179.739 176.870 0.147 0.000 1.076 72 L CA 1.378 56.242 54.840 0.039 0.000 0.749 72 L CB -0.616 41.456 42.059 0.021 0.000 0.893 72 L HN 0.231 nan 8.230 nan 0.000 0.432 73 R N 0.265 120.877 120.500 0.186 0.000 2.127 73 R HA -0.206 4.233 4.340 0.165 0.000 0.238 73 R C 2.149 178.571 176.300 0.204 0.000 1.134 73 R CA 1.503 57.765 56.100 0.270 0.000 0.975 73 R CB -0.038 30.333 30.300 0.120 0.000 0.865 73 R HN 0.480 nan 8.270 nan 0.000 0.447 74 Q N -0.203 119.668 119.800 0.119 0.000 2.435 74 Q HA -0.004 4.434 4.340 0.165 0.000 0.207 74 Q C -0.167 175.901 176.000 0.112 0.000 0.956 74 Q CA 0.457 56.316 55.803 0.093 0.000 0.917 74 Q CB 0.343 29.115 28.738 0.055 0.000 0.997 74 Q HN 0.415 nan 8.270 nan 0.000 0.497 75 E N 1.181 121.459 120.200 0.131 0.000 2.374 75 E HA 0.142 4.591 4.350 0.165 0.000 0.260 75 E C -0.373 176.296 176.600 0.116 0.000 1.101 75 E CA -0.220 56.251 56.400 0.118 0.000 0.907 75 E CB 0.767 30.539 29.700 0.120 0.000 1.014 75 E HN 0.034 nan 8.360 nan 0.000 0.427 76 K N 1.336 121.783 120.400 0.078 0.000 2.138 76 K HA 0.093 4.512 4.320 0.165 0.000 0.251 76 K C 0.788 177.404 176.600 0.027 0.000 1.015 76 K CA -0.509 55.812 56.287 0.058 0.000 0.917 76 K CB 0.409 32.929 32.500 0.033 0.000 1.021 76 K HN 0.312 nan 8.250 nan 0.000 0.485 77 N N 0.449 119.156 118.700 0.011 0.000 2.120 77 N HA -0.135 4.704 4.740 0.165 0.000 0.188 77 N C 0.097 175.596 175.510 -0.019 0.000 1.024 77 N CA 0.963 53.997 53.050 -0.028 0.000 0.852 77 N CB -0.148 38.326 38.487 -0.022 0.000 1.003 77 N HN 0.266 nan 8.380 nan 0.000 0.424 78 L N 1.529 122.748 121.223 -0.007 0.000 2.294 78 L HA 0.400 4.839 4.340 0.165 0.000 0.283 78 L C -0.923 175.929 176.870 -0.029 0.000 1.015 78 L CA -0.386 54.447 54.840 -0.011 0.000 0.831 78 L CB 0.646 42.706 42.059 0.002 0.000 1.217 78 L HN -0.055 nan 8.230 nan 0.000 0.420 79 L N 3.667 124.854 121.223 -0.059 0.000 2.395 79 L HA 0.362 4.801 4.340 0.165 0.000 0.269 79 L C -0.200 176.577 176.870 -0.155 0.000 1.133 79 L CA -0.294 54.469 54.840 -0.129 0.000 0.812 79 L CB 0.752 42.677 42.059 -0.222 0.000 1.125 79 L HN 0.541 nan 8.230 nan 0.000 0.452 80 D N 3.113 123.407 120.400 -0.177 0.000 2.414 80 D HA 0.496 5.235 4.640 0.165 0.000 0.232 80 D C -0.794 175.382 176.300 -0.208 0.000 1.070 80 D CA -0.134 53.784 54.000 -0.137 0.000 0.839 80 D CB 0.999 41.754 40.800 -0.074 0.000 1.079 80 D HN 0.223 nan 8.370 nan 0.000 0.521 81 I N 2.847 123.303 120.570 -0.191 0.000 2.436 81 I HA 0.209 4.478 4.170 0.165 0.000 0.289 81 I C -0.164 175.921 176.117 -0.054 0.000 1.010 81 I CA -0.917 60.255 61.300 -0.213 0.000 1.098 81 I CB 1.865 39.700 38.000 -0.274 0.000 1.266 81 I HN 0.115 nan 8.210 nan 0.000 0.434 82 D N 4.602 124.999 120.400 -0.004 0.000 2.313 82 D HA 0.456 5.195 4.640 0.165 0.000 0.247 82 D C 0.100 176.444 176.300 0.074 0.000 1.094 82 D CA -0.083 53.942 54.000 0.041 0.000 0.925 82 D CB 1.696 42.522 40.800 0.044 0.000 1.188 82 D HN 0.547 nan 8.370 nan 0.000 0.430 83 A N 1.956 124.838 122.820 0.103 0.000 2.304 83 A HA 0.532 4.951 4.320 0.165 0.000 0.271 83 A C -2.080 175.525 177.584 0.035 0.000 1.091 83 A CA -0.890 51.214 52.037 0.111 0.000 0.812 83 A CB -0.153 18.945 19.000 0.164 0.000 1.056 83 A HN 0.413 nan 8.150 nan 0.000 0.489 84 P HA 0.484 nan 4.420 nan 0.000 0.276 84 P C -0.924 176.371 177.300 -0.008 0.000 1.244 84 P CA -0.194 62.892 63.100 -0.023 0.000 0.801 84 P CB 1.401 33.059 31.700 -0.070 0.000 1.006 85 V N 0.686 120.590 119.914 -0.017 0.000 3.077 85 V HA 0.379 4.598 4.120 0.165 0.000 0.299 85 V C -1.134 174.869 176.094 -0.151 0.000 1.276 85 V CA -0.356 61.906 62.300 -0.064 0.000 0.993 85 V CB 2.485 34.312 31.823 0.008 0.000 1.076 85 V HN 0.619 nan 8.190 nan 0.000 0.434 86 T N 5.277 119.633 114.554 -0.329 0.000 2.749 86 T HA 0.599 5.048 4.350 0.165 0.000 0.287 86 T C -0.528 173.976 174.700 -0.327 0.000 0.970 86 T CA -0.237 61.618 62.100 -0.409 0.000 0.980 86 T CB 1.152 69.560 68.868 -0.767 0.000 0.924 86 T HN 0.617 nan 8.240 nan 0.000 0.456 87 V N 3.462 123.244 119.914 -0.221 0.000 2.398 87 V HA 0.447 4.665 4.120 0.165 0.000 0.286 87 V C 0.029 176.005 176.094 -0.196 0.000 1.026 87 V CA -0.787 61.400 62.300 -0.188 0.000 0.868 87 V CB 1.086 32.821 31.823 -0.148 0.000 0.982 87 V HN 1.015 nan 8.190 nan 0.000 0.443 88 C N 3.600 122.736 119.300 -0.273 0.000 2.561 88 C HA 0.903 5.462 4.460 0.165 0.000 0.319 88 C C 1.081 176.020 174.990 -0.086 0.000 1.198 88 C CA -0.425 58.450 59.018 -0.238 0.000 1.665 88 C CB 1.148 28.532 27.740 -0.592 0.000 2.258 88 C HN 1.054 nan 8.230 nan 0.000 0.493 89 G N 0.764 109.541 108.800 -0.038 0.000 2.782 89 G HA2 0.486 4.545 3.960 0.165 0.000 0.201 89 G HA3 0.486 4.545 3.960 0.165 0.000 0.201 89 G C -0.956 173.884 174.900 -0.101 0.000 1.374 89 G CA -0.254 44.831 45.100 -0.025 0.000 1.039 89 G HN 0.714 nan 8.290 nan 0.000 0.576 90 D N -0.085 120.161 120.400 -0.257 0.000 2.443 90 D HA 0.187 4.926 4.640 0.165 0.000 0.239 90 D C 1.064 177.109 176.300 -0.425 0.000 1.136 90 D CA -0.112 53.649 54.000 -0.398 0.000 0.879 90 D CB 1.403 41.942 40.800 -0.434 0.000 1.195 90 D HN 0.031 nan 8.370 nan 0.000 0.443 91 I N 0.588 120.975 120.570 -0.306 0.000 3.565 91 I HA -0.040 4.229 4.170 0.165 0.000 0.287 91 I C 0.498 176.578 176.117 -0.061 0.000 1.193 91 I CA 0.269 61.498 61.300 -0.119 0.000 1.402 91 I CB -0.723 37.304 38.000 0.046 0.000 1.284 91 I HN 0.469 nan 8.210 nan 0.000 0.454 92 H N 2.013 121.012 119.070 -0.118 0.000 2.604 92 H HA -0.170 4.491 4.556 0.176 0.000 0.321 92 H C 1.525 176.836 175.328 -0.028 0.000 1.132 92 H CA 0.896 56.875 56.048 -0.115 0.000 1.129 92 H CB -1.566 28.150 29.762 -0.077 0.000 1.526 92 H HN 0.653 nan 8.280 nan 0.000 0.415 93 G N 0.710 109.579 108.800 0.116 0.000 2.168 93 G HA2 -0.358 3.701 3.960 0.165 0.000 0.257 93 G HA3 -0.358 3.701 3.960 0.165 0.000 0.257 93 G C 0.461 175.541 174.900 0.300 0.000 0.997 93 G CA 0.564 45.783 45.100 0.199 0.000 0.708 93 G HN 0.603 nan 8.290 nan 0.000 0.520 94 Q N -0.532 119.417 119.800 0.247 0.000 3.150 94 Q HA 0.436 4.875 4.340 0.165 0.000 0.297 94 Q C 1.232 177.404 176.000 0.287 0.000 1.382 94 Q CA -0.766 55.205 55.803 0.280 0.000 1.059 94 Q CB -0.106 28.743 28.738 0.184 0.000 1.559 94 Q HN 0.474 nan 8.270 nan 0.000 0.548 95 F N 0.323 120.388 119.950 0.192 0.000 2.161 95 F HA -0.223 4.402 4.527 0.163 0.000 0.300 95 F C 0.893 176.548 175.800 -0.240 0.000 1.089 95 F CA 1.533 59.483 58.000 -0.082 0.000 1.282 95 F CB 0.150 39.002 39.000 -0.247 0.000 1.010 95 F HN 0.339 nan 8.300 nan 0.000 0.485 96 F N 0.333 120.263 119.950 -0.033 0.000 2.325 96 F HA -0.114 4.510 4.527 0.162 0.000 0.299 96 F C 2.254 178.025 175.800 -0.048 0.000 1.090 96 F CA 1.126 59.072 58.000 -0.091 0.000 1.392 96 F CB -0.622 38.388 39.000 0.015 0.000 1.053 96 F HN -0.042 nan 8.300 nan 0.000 0.521 97 D N -0.007 120.497 120.400 0.173 0.000 2.162 97 D HA -0.089 4.650 4.640 0.165 0.000 0.203 97 D C 2.299 178.642 176.300 0.071 0.000 0.967 97 D CA 0.654 54.771 54.000 0.195 0.000 0.840 97 D CB -0.436 40.522 40.800 0.264 0.000 0.972 97 D HN 0.204 nan 8.370 nan 0.000 0.482 98 L N 0.920 122.113 121.223 -0.050 0.000 2.079 98 L HA -0.166 4.273 4.340 0.165 0.000 0.210 98 L C 2.080 178.824 176.870 -0.210 0.000 1.081 98 L CA 1.325 56.077 54.840 -0.146 0.000 0.752 98 L CB -0.354 41.621 42.059 -0.140 0.000 0.896 98 L HN -0.107 nan 8.230 nan 0.000 0.433 99 M N -0.493 118.891 119.600 -0.360 0.000 2.080 99 M HA -0.255 4.323 4.480 0.165 0.000 0.260 99 M C 2.330 178.558 176.300 -0.121 0.000 1.068 99 M CA 1.784 56.921 55.300 -0.273 0.000 1.109 99 M CB -1.268 31.098 32.600 -0.390 0.000 1.342 99 M HN 0.319 nan 8.290 nan 0.000 0.405 100 K N 0.492 120.814 120.400 -0.129 0.000 2.057 100 K HA -0.117 4.301 4.320 0.165 0.000 0.206 100 K C 2.107 178.448 176.600 -0.431 0.000 1.050 100 K CA 0.765 56.943 56.287 -0.182 0.000 0.935 100 K CB -0.219 32.228 32.500 -0.088 0.000 0.715 100 K HN 0.228 nan 8.250 nan 0.000 0.439 101 L N 0.513 121.384 121.223 -0.587 0.000 2.034 101 L HA -0.257 4.181 4.340 0.165 0.000 0.217 101 L C 1.998 178.624 176.870 -0.408 0.000 1.077 101 L CA 1.771 56.176 54.840 -0.725 0.000 0.769 101 L CB -0.342 41.466 42.059 -0.417 0.000 0.890 101 L HN 0.170 nan 8.230 nan 0.000 0.435 102 F N 0.414 120.283 119.950 -0.135 0.000 2.216 102 F HA -0.201 4.425 4.527 0.165 0.000 0.300 102 F C 2.461 178.242 175.800 -0.032 0.000 1.085 102 F CA 1.667 59.645 58.000 -0.038 0.000 1.326 102 F CB -0.523 38.444 39.000 -0.054 0.000 1.027 102 F HN 0.215 nan 8.300 nan 0.000 0.497 103 E N -0.270 119.962 120.200 0.053 0.000 2.077 103 E HA -0.159 4.290 4.350 0.165 0.000 0.193 103 E C 2.356 178.932 176.600 -0.041 0.000 0.989 103 E CA 1.512 57.913 56.400 0.001 0.000 0.800 103 E CB -0.417 29.260 29.700 -0.039 0.000 0.746 103 E HN 0.218 nan 8.360 nan 0.000 0.452 104 V N 0.578 120.401 119.914 -0.151 0.000 2.379 104 V HA -0.103 4.116 4.120 0.165 0.000 0.245 104 V C 2.223 178.273 176.094 -0.073 0.000 1.044 104 V CA 1.911 64.117 62.300 -0.156 0.000 1.036 104 V CB -0.434 31.174 31.823 -0.358 0.000 0.664 104 V HN 0.404 nan 8.190 nan 0.000 0.453 105 G N -1.103 107.676 108.800 -0.034 0.000 2.683 105 G HA2 0.440 4.498 3.960 0.165 0.000 0.213 105 G HA3 0.440 4.498 3.960 0.165 0.000 0.213 105 G C 0.711 175.629 174.900 0.029 0.000 1.142 105 G CA 0.713 45.813 45.100 -0.000 0.000 0.793 105 G HN 1.042 nan 8.290 nan 0.000 0.534 106 G N -0.889 107.993 108.800 0.137 0.000 2.617 106 G HA2 0.222 4.281 3.960 0.165 0.000 0.686 106 G HA3 0.222 4.281 3.960 0.165 0.000 0.686 106 G C -0.230 174.843 174.900 0.288 0.000 1.214 106 G CA -0.092 45.088 45.100 0.132 0.000 0.796 106 G HN 0.906 nan 8.290 nan 0.000 0.654 107 S N 1.687 117.478 115.700 0.153 0.000 2.533 107 S HA 0.468 5.037 4.470 0.165 0.000 0.282 107 S C -0.227 174.416 174.600 0.072 0.000 1.304 107 S CA -0.219 58.038 58.200 0.096 0.000 1.063 107 S CB 0.892 64.104 63.200 0.019 0.000 0.881 107 S HN 0.415 nan 8.310 nan 0.000 0.493 108 P HA -0.046 nan 4.420 nan 0.000 0.221 108 P C 1.191 178.059 177.300 -0.720 0.000 1.145 108 P CA 1.220 64.159 63.100 -0.269 0.000 0.795 108 P CB -0.062 31.353 31.700 -0.474 0.000 0.775 109 A N 0.739 123.274 122.820 -0.475 0.000 1.978 109 A HA -0.182 4.237 4.320 0.165 0.000 0.220 109 A C 1.506 178.975 177.584 -0.192 0.000 1.170 109 A CA 2.045 53.896 52.037 -0.309 0.000 0.636 109 A CB -1.066 17.919 19.000 -0.025 0.000 0.810 109 A HN 0.375 nan 8.150 nan 0.000 0.448 110 N N -2.332 116.289 118.700 -0.130 0.000 2.307 110 N HA 0.137 4.976 4.740 0.165 0.000 0.248 110 N C -0.760 174.717 175.510 -0.055 0.000 1.322 110 N CA 0.204 53.212 53.050 -0.069 0.000 0.861 110 N CB -0.002 38.465 38.487 -0.032 0.000 1.303 110 N HN 0.003 nan 8.380 nan 0.000 0.498 111 T N -0.005 114.516 114.554 -0.055 0.000 2.881 111 T HA 0.363 4.812 4.350 0.165 0.000 0.290 111 T C -0.646 174.038 174.700 -0.027 0.000 1.000 111 T CA -0.667 61.399 62.100 -0.057 0.000 0.978 111 T CB 2.304 71.142 68.868 -0.049 0.000 0.997 111 T HN 0.121 nan 8.240 nan 0.000 0.443 112 R N 1.858 122.328 120.500 -0.050 0.000 2.438 112 R HA 0.415 4.853 4.340 0.165 0.000 0.287 112 R C -1.317 174.955 176.300 -0.046 0.000 1.077 112 R CA -0.131 55.989 56.100 0.035 0.000 1.034 112 R CB 0.395 30.741 30.300 0.077 0.000 0.993 112 R HN 0.625 nan 8.270 nan 0.000 0.459 113 Y N 3.230 123.586 120.300 0.093 0.000 2.485 113 Y HA 0.443 5.092 4.550 0.164 0.000 0.345 113 Y C -0.776 175.210 175.900 0.144 0.000 0.998 113 Y CA -0.912 57.225 58.100 0.062 0.000 1.059 113 Y CB 2.025 40.582 38.460 0.163 0.000 1.234 113 Y HN 0.456 nan 8.280 nan 0.000 0.461 114 L N 3.821 125.128 121.223 0.141 0.000 2.441 114 L HA 0.611 5.050 4.340 0.165 0.000 0.270 114 L C -2.174 174.709 176.870 0.021 0.000 0.973 114 L CA -0.507 54.448 54.840 0.190 0.000 0.842 114 L CB 0.536 42.663 42.059 0.114 0.000 1.239 114 L HN 0.398 nan 8.230 nan 0.000 0.406 115 F N 4.909 124.991 119.950 0.220 0.000 2.422 115 F HA 0.466 5.091 4.527 0.163 0.000 0.333 115 F C 0.804 176.703 175.800 0.164 0.000 1.095 115 F CA -0.462 57.665 58.000 0.212 0.000 1.038 115 F CB 1.739 40.940 39.000 0.334 0.000 1.156 115 F HN 0.369 nan 8.300 nan 0.000 0.483 116 L N 2.946 124.310 121.223 0.235 0.000 2.741 116 L HA 0.450 4.889 4.340 0.165 0.000 0.237 116 L C 0.737 177.628 176.870 0.036 0.000 1.178 116 L CA -0.009 54.909 54.840 0.131 0.000 0.973 116 L CB -0.800 41.314 42.059 0.092 0.000 1.255 116 L HN 0.906 nan 8.230 nan 0.000 0.498 117 G N -0.527 108.115 108.800 -0.264 0.000 2.434 117 G HA2 -0.119 3.940 3.960 0.165 0.000 0.671 117 G HA3 -0.119 3.940 3.960 0.165 0.000 0.671 117 G C -0.715 173.491 174.900 -1.158 0.000 1.280 117 G CA -0.683 43.885 45.100 -0.887 0.000 0.975 117 G HN 0.145 nan 8.290 nan 0.000 0.510 118 D N -1.528 118.156 120.400 -1.194 0.000 2.705 118 D HA -0.157 4.582 4.640 0.165 0.000 0.240 118 D C 0.819 176.508 176.300 -1.019 0.000 1.137 118 D CA 1.602 54.981 54.000 -1.036 0.000 0.677 118 D CB -1.209 39.041 40.800 -0.916 0.000 1.049 118 D HN 0.644 nan 8.370 nan 0.000 0.427 119 Y N -1.328 118.694 120.300 -0.462 0.000 2.395 119 Y HA 0.075 4.725 4.550 0.167 0.000 0.293 119 Y C 1.770 177.491 175.900 -0.298 0.000 1.123 119 Y CA 0.658 58.565 58.100 -0.321 0.000 1.227 119 Y CB 0.057 38.375 38.460 -0.237 0.000 1.012 119 Y HN 0.249 nan 8.280 nan 0.000 0.552 120 V N -3.462 116.293 119.914 -0.266 0.000 3.103 120 V HA 0.650 4.869 4.120 0.165 0.000 0.318 120 V C -0.857 175.217 176.094 -0.034 0.000 1.114 120 V CA -1.384 60.797 62.300 -0.199 0.000 1.020 120 V CB 2.010 33.499 31.823 -0.557 0.000 1.085 120 V HN 0.132 nan 8.190 nan 0.000 0.446 121 D N 0.726 121.182 120.400 0.092 0.000 10.699 121 D HA -0.070 4.669 4.640 0.165 0.000 0.332 121 D C 0.732 177.009 176.300 -0.037 0.000 3.140 121 D CA 0.688 54.758 54.000 0.116 0.000 2.729 121 D CB -0.171 40.687 40.800 0.097 0.000 1.225 121 D HN 1.041 nan 8.370 nan 0.000 0.945 122 R N -1.361 119.069 120.500 -0.117 0.000 1.354 122 R HA -0.181 4.258 4.340 0.165 0.000 0.055 122 R C 1.056 177.047 176.300 -0.514 0.000 0.949 122 R CA 1.897 57.815 56.100 -0.303 0.000 1.971 122 R CB -1.752 28.295 30.300 -0.422 0.000 0.284 122 R HN 0.639 nan 8.270 nan 0.000 0.723 123 G N -0.138 108.465 108.800 -0.328 0.000 2.467 123 G HA2 0.347 4.406 3.960 0.165 0.000 0.257 123 G HA3 0.347 4.406 3.960 0.165 0.000 0.257 123 G C -0.037 174.619 174.900 -0.407 0.000 1.227 123 G CA -0.249 44.635 45.100 -0.359 0.000 0.835 123 G HN 0.262 nan 8.290 nan 0.000 0.556 124 Y N 0.372 120.489 120.300 -0.305 0.000 2.470 124 Y HA 0.259 4.905 4.550 0.161 0.000 0.284 124 Y C 0.479 175.976 175.900 -0.671 0.000 1.188 124 Y CA -0.672 57.090 58.100 -0.564 0.000 1.269 124 Y CB -0.054 37.807 38.460 -0.999 0.000 1.094 124 Y HN 0.443 nan 8.280 nan 0.000 0.518 125 F N -2.284 117.848 119.950 0.302 0.000 2.818 125 F HA 0.289 4.917 4.527 0.169 0.000 0.369 125 F C 1.417 177.345 175.800 0.213 0.000 1.327 125 F CA -0.320 57.850 58.000 0.284 0.000 1.211 125 F CB 0.136 39.345 39.000 0.347 0.000 1.036 125 F HN -0.210 nan 8.300 nan 0.000 0.510 126 S N 0.394 116.285 115.700 0.319 0.000 2.383 126 S HA -0.146 4.423 4.470 0.165 0.000 0.227 126 S C 2.128 176.907 174.600 0.297 0.000 1.026 126 S CA 0.976 59.344 58.200 0.280 0.000 0.981 126 S CB -0.111 63.281 63.200 0.320 0.000 0.818 126 S HN 0.463 nan 8.310 nan 0.000 0.472 127 I N 2.096 122.876 120.570 0.349 0.000 2.394 127 I HA -0.100 4.169 4.170 0.165 0.000 0.251 127 I C 1.805 177.978 176.117 0.093 0.000 1.136 127 I CA 1.329 62.788 61.300 0.265 0.000 1.425 127 I CB -0.311 37.784 38.000 0.159 0.000 1.079 127 I HN 0.105 nan 8.210 nan 0.000 0.425 128 E N -0.466 119.763 120.200 0.048 0.000 2.072 128 E HA -0.184 4.264 4.350 0.165 0.000 0.191 128 E C 2.373 178.963 176.600 -0.016 0.000 0.985 128 E CA 1.642 57.902 56.400 -0.233 0.000 0.801 128 E CB -0.569 28.656 29.700 -0.791 0.000 0.750 128 E HN 0.508 nan 8.360 nan 0.000 0.452 129 C N -0.030 119.420 119.300 0.250 0.000 2.413 129 C HA -0.110 4.449 4.460 0.165 0.000 0.276 129 C C 2.654 177.769 174.990 0.207 0.000 1.236 129 C CA 0.541 59.785 59.018 0.377 0.000 1.735 129 C CB -0.772 27.139 27.740 0.285 0.000 2.031 129 C HN 0.245 nan 8.230 nan 0.000 0.474 130 V N 0.785 120.746 119.914 0.078 0.000 2.307 130 V HA -0.204 4.015 4.120 0.165 0.000 0.245 130 V C 2.358 178.433 176.094 -0.032 0.000 1.045 130 V CA 1.798 64.043 62.300 -0.092 0.000 1.024 130 V CB -0.631 31.028 31.823 -0.273 0.000 0.651 130 V HN 0.546 nan 8.190 nan 0.000 0.449 131 L N -1.504 119.714 121.223 -0.008 0.000 2.017 131 L HA -0.226 4.213 4.340 0.165 0.000 0.208 131 L C 2.497 179.449 176.870 0.137 0.000 1.073 131 L CA 2.037 56.887 54.840 0.017 0.000 0.745 131 L CB -0.694 41.352 42.059 -0.022 0.000 0.894 131 L HN 0.354 nan 8.230 nan 0.000 0.432 132 Y N 0.656 121.005 120.300 0.083 0.000 2.114 132 Y HA -0.256 4.393 4.550 0.164 0.000 0.284 132 Y C 2.390 178.329 175.900 0.065 0.000 1.143 132 Y CA 1.608 59.774 58.100 0.111 0.000 1.135 132 Y CB -0.271 38.363 38.460 0.291 0.000 0.980 132 Y HN -0.006 nan 8.280 nan 0.000 0.499 133 L N -1.858 119.425 121.223 0.100 0.000 2.093 133 L HA -0.261 4.177 4.340 0.165 0.000 0.208 133 L C 2.501 179.372 176.870 0.001 0.000 1.085 133 L CA 1.108 55.912 54.840 -0.060 0.000 0.755 133 L CB -0.679 41.275 42.059 -0.175 0.000 0.904 133 L HN 0.409 nan 8.230 nan 0.000 0.435 134 W N 0.071 121.258 121.300 -0.189 0.000 2.388 134 W HA -0.172 4.587 4.660 0.165 0.000 0.294 134 W C 2.611 179.042 176.519 -0.146 0.000 1.212 134 W CA 0.805 58.069 57.345 -0.135 0.000 1.271 134 W CB -0.031 29.386 29.460 -0.072 0.000 1.126 134 W HN 0.201 nan 8.180 nan 0.000 0.535 135 A N 0.566 123.402 122.820 0.028 0.000 1.902 135 A HA -0.203 4.216 4.320 0.165 0.000 0.217 135 A C 1.979 179.420 177.584 -0.239 0.000 1.181 135 A CA 1.425 53.383 52.037 -0.133 0.000 0.623 135 A CB -1.128 17.745 19.000 -0.212 0.000 0.818 135 A HN 0.253 nan 8.150 nan 0.000 0.443 136 L N -0.938 120.090 121.223 -0.324 0.000 2.083 136 L HA -0.204 4.235 4.340 0.165 0.000 0.209 136 L C 2.602 179.380 176.870 -0.153 0.000 1.083 136 L CA 1.790 56.472 54.840 -0.264 0.000 0.752 136 L CB -0.369 41.486 42.059 -0.340 0.000 0.899 136 L HN 0.335 nan 8.230 nan 0.000 0.433 137 K N 0.998 121.277 120.400 -0.202 0.000 2.057 137 K HA -0.144 4.275 4.320 0.165 0.000 0.207 137 K C 1.828 178.318 176.600 -0.183 0.000 1.049 137 K CA 1.556 57.708 56.287 -0.225 0.000 0.931 137 K CB -0.333 31.945 32.500 -0.370 0.000 0.714 137 K HN 0.199 nan 8.250 nan 0.000 0.440 138 I N 0.151 120.630 120.570 -0.152 0.000 2.226 138 I HA -0.250 4.019 4.170 0.165 0.000 0.245 138 I C 2.085 178.100 176.117 -0.169 0.000 1.100 138 I CA 0.761 62.000 61.300 -0.102 0.000 1.374 138 I CB -0.271 37.732 38.000 0.006 0.000 1.057 138 I HN 0.146 nan 8.210 nan 0.000 0.413 139 L N -0.232 120.817 121.223 -0.290 0.000 2.109 139 L HA -0.090 4.349 4.340 0.165 0.000 0.207 139 L C 0.444 176.898 176.870 -0.693 0.000 1.086 139 L CA 1.782 56.298 54.840 -0.539 0.000 0.760 139 L CB -0.256 41.341 42.059 -0.770 0.000 0.910 139 L HN 0.161 nan 8.230 nan 0.000 0.437 140 Y N 0.037 120.252 120.300 -0.142 0.000 2.553 140 Y HA 0.374 5.022 4.550 0.164 0.000 0.369 140 Y C -1.633 174.151 175.900 -0.193 0.000 0.964 140 Y CA -2.712 55.302 58.100 -0.142 0.000 1.156 140 Y CB -0.258 38.117 38.460 -0.141 0.000 1.218 140 Y HN 0.131 nan 8.280 nan 0.000 0.630 141 P HA -0.148 nan 4.420 nan 0.000 0.222 141 P C 0.915 178.115 177.300 -0.166 0.000 1.147 141 P CA 1.292 64.318 63.100 -0.122 0.000 0.790 141 P CB 0.598 32.255 31.700 -0.072 0.000 0.780 142 K N -0.789 119.552 120.400 -0.100 0.000 2.358 142 K HA 0.128 4.546 4.320 0.165 0.000 0.197 142 K C 1.472 178.003 176.600 -0.115 0.000 1.025 142 K CA 0.817 57.084 56.287 -0.032 0.000 1.104 142 K CB -0.327 32.220 32.500 0.079 0.000 0.855 142 K HN 0.273 nan 8.250 nan 0.000 0.531 143 T N -2.996 111.393 114.554 -0.275 0.000 3.016 143 T HA 0.318 4.767 4.350 0.165 0.000 0.271 143 T C 0.327 174.851 174.700 -0.293 0.000 0.968 143 T CA -0.383 61.619 62.100 -0.164 0.000 0.891 143 T CB 0.194 69.052 68.868 -0.017 0.000 1.149 143 T HN -0.026 nan 8.240 nan 0.000 0.524 144 L N 1.554 122.458 121.223 -0.532 0.000 2.325 144 L HA 0.756 5.195 4.340 0.165 0.000 0.281 144 L C -1.864 174.665 176.870 -0.568 0.000 1.004 144 L CA -1.159 53.522 54.840 -0.265 0.000 0.823 144 L CB 1.309 43.338 42.059 -0.049 0.000 1.236 144 L HN 0.077 nan 8.230 nan 0.000 0.415 145 F N 5.080 125.138 119.950 0.180 0.000 2.520 145 F HA 0.620 5.245 4.527 0.164 0.000 0.322 145 F C -0.605 175.301 175.800 0.176 0.000 1.103 145 F CA -0.612 57.458 58.000 0.117 0.000 0.926 145 F CB 1.896 40.953 39.000 0.095 0.000 1.154 145 F HN 0.160 nan 8.300 nan 0.000 0.453 146 L N 4.445 125.815 121.223 0.245 0.000 2.381 146 L HA 0.562 5.000 4.340 0.165 0.000 0.274 146 L C -0.822 176.166 176.870 0.197 0.000 0.988 146 L CA -0.512 54.444 54.840 0.193 0.000 0.824 146 L CB 1.809 43.781 42.059 -0.145 0.000 1.263 146 L HN 0.490 nan 8.230 nan 0.000 0.410 147 L N 2.132 123.509 121.223 0.257 0.000 2.358 147 L HA 0.566 5.005 4.340 0.165 0.000 0.268 147 L C 0.269 177.194 176.870 0.092 0.000 1.032 147 L CA -0.856 54.066 54.840 0.135 0.000 0.805 147 L CB 1.570 43.684 42.059 0.092 0.000 1.253 147 L HN 0.574 nan 8.230 nan 0.000 0.452 148 R N -0.185 120.312 120.500 -0.006 0.000 2.390 148 R HA 0.435 4.874 4.340 0.165 0.000 0.291 148 R C -0.142 175.996 176.300 -0.269 0.000 1.070 148 R CA -0.041 55.992 56.100 -0.111 0.000 1.014 148 R CB 1.115 31.368 30.300 -0.079 0.000 1.007 148 R HN 0.824 nan 8.270 nan 0.000 0.466 149 G N 1.233 109.729 108.800 -0.506 0.000 2.597 149 G HA2 0.043 4.102 3.960 0.165 0.000 0.317 149 G HA3 0.043 4.102 3.960 0.165 0.000 0.317 149 G C 0.423 174.931 174.900 -0.654 0.000 1.230 149 G CA -0.715 43.834 45.100 -0.919 0.000 0.996 149 G HN 0.806 nan 8.290 nan 0.000 0.490 150 N N -0.780 117.473 118.700 -0.745 0.000 2.364 150 N HA -0.160 4.678 4.740 0.165 0.000 0.183 150 N C 1.114 176.370 175.510 -0.424 0.000 1.022 150 N CA 1.151 53.782 53.050 -0.700 0.000 0.883 150 N CB -0.359 37.170 38.487 -1.598 0.000 0.965 150 N HN 0.645 nan 8.380 nan 0.000 0.438 151 H N 0.049 118.885 119.070 -0.389 0.000 2.547 151 H HA 0.111 4.758 4.556 0.153 0.000 0.272 151 H C 0.095 175.329 175.328 -0.158 0.000 0.989 151 H CA 0.450 56.384 56.048 -0.190 0.000 1.214 151 H CB 0.379 30.022 29.762 -0.199 0.000 1.389 151 H HN 0.294 nan 8.280 nan 0.000 0.577 152 E N 1.316 121.382 120.200 -0.223 0.000 2.110 152 E HA 0.104 4.553 4.350 0.165 0.000 0.300 152 E C -0.378 176.271 176.600 0.082 0.000 1.278 152 E CA -0.236 55.953 56.400 -0.351 0.000 1.365 152 E CB -0.305 28.987 29.700 -0.680 0.000 1.283 152 E HN 0.378 nan 8.360 nan 0.000 0.490 153 C N -2.500 116.948 119.300 0.246 0.000 3.314 153 C HA 0.492 5.051 4.460 0.165 0.000 0.344 153 C C 1.336 176.528 174.990 0.337 0.000 1.461 153 C CA -0.995 58.193 59.018 0.285 0.000 1.249 153 C CB 1.525 29.406 27.740 0.236 0.000 1.632 153 C HN 0.451 nan 8.230 nan 0.000 0.452 154 R N -0.554 120.127 120.500 0.302 0.000 2.062 154 R HA -0.029 4.410 4.340 0.165 0.000 0.226 154 R C 2.137 178.668 176.300 0.386 0.000 1.125 154 R CA 2.021 58.326 56.100 0.341 0.000 0.966 154 R CB -0.617 29.844 30.300 0.268 0.000 0.861 154 R HN 0.910 nan 8.270 nan 0.000 0.433 155 H N 0.488 119.711 119.070 0.254 0.000 2.319 155 H HA -0.083 4.575 4.556 0.169 0.000 0.299 155 H C 1.589 177.099 175.328 0.303 0.000 1.092 155 H CA 1.601 57.790 56.048 0.235 0.000 1.302 155 H CB 0.038 29.909 29.762 0.182 0.000 1.373 155 H HN -0.008 nan 8.280 nan 0.000 0.497 156 L N -0.056 121.351 121.223 0.308 0.000 2.131 156 L HA -0.065 4.373 4.340 0.165 0.000 0.206 156 L C 2.723 179.905 176.870 0.521 0.000 1.087 156 L CA 1.908 56.975 54.840 0.378 0.000 0.767 156 L CB -0.876 41.306 42.059 0.205 0.000 0.917 156 L HN 0.570 nan 8.230 nan 0.000 0.441 157 T N -3.496 111.353 114.554 0.491 0.000 2.995 157 T HA -0.176 4.273 4.350 0.165 0.000 0.269 157 T C 1.644 176.602 174.700 0.431 0.000 1.091 157 T CA 1.046 63.500 62.100 0.589 0.000 1.128 157 T CB -0.287 69.073 68.868 0.820 0.000 0.891 157 T HN 0.480 nan 8.240 nan 0.000 0.492 158 E N -0.250 120.150 120.200 0.334 0.000 2.152 158 E HA -0.172 4.277 4.350 0.165 0.000 0.192 158 E C 1.912 178.581 176.600 0.114 0.000 0.983 158 E CA 0.676 57.169 56.400 0.154 0.000 0.818 158 E CB -0.311 29.483 29.700 0.157 0.000 0.758 158 E HN 0.678 nan 8.360 nan 0.000 0.467 159 Y N -0.294 120.011 120.300 0.009 0.000 2.347 159 Y HA 0.109 4.690 4.550 0.051 0.000 0.294 159 Y C 0.554 176.330 175.900 -0.207 0.000 1.117 159 Y CA 0.576 58.579 58.100 -0.162 0.000 1.184 159 Y CB 0.026 38.288 38.460 -0.330 0.000 1.047 159 Y HN -0.055 nan 8.280 nan 0.000 0.546 160 F N -0.244 119.766 119.950 0.101 0.000 2.270 160 F HA 0.103 4.728 4.527 0.162 0.000 0.189 160 F C 2.244 178.095 175.800 0.085 0.000 0.694 160 F CA 1.135 59.180 58.000 0.074 0.000 1.083 160 F CB -0.631 38.525 39.000 0.261 0.000 2.229 160 F HN -0.140 nan 8.300 nan 0.000 0.686 161 T N -3.265 111.531 114.554 0.404 0.000 2.985 161 T HA 0.036 4.485 4.350 0.165 0.000 0.254 161 T C 1.571 176.469 174.700 0.331 0.000 1.021 161 T CA 0.045 62.350 62.100 0.341 0.000 0.957 161 T CB -0.600 68.526 68.868 0.430 0.000 1.047 161 T HN 0.251 nan 8.240 nan 0.000 0.511 162 F N 2.957 123.031 119.950 0.207 0.000 2.126 162 F HA 0.125 4.748 4.527 0.160 0.000 0.299 162 F C 2.190 178.018 175.800 0.047 0.000 1.096 162 F CA 1.259 59.356 58.000 0.161 0.000 1.255 162 F CB -0.196 38.977 39.000 0.288 0.000 0.997 162 F HN 0.103 nan 8.300 nan 0.000 0.479 163 K N -0.165 120.170 120.400 -0.109 0.000 2.057 163 K HA -0.275 4.144 4.320 0.165 0.000 0.207 163 K C 2.238 178.527 176.600 -0.519 0.000 1.049 163 K CA 1.654 57.519 56.287 -0.702 0.000 0.931 163 K CB -0.326 31.645 32.500 -0.881 0.000 0.714 163 K HN 0.292 nan 8.250 nan 0.000 0.440 164 Q N 1.320 120.941 119.800 -0.298 0.000 2.084 164 Q HA -0.210 4.229 4.340 0.165 0.000 0.202 164 Q C 1.812 177.532 176.000 -0.467 0.000 0.978 164 Q CA 2.121 57.773 55.803 -0.252 0.000 0.844 164 Q CB -0.117 28.586 28.738 -0.058 0.000 0.898 164 Q HN 0.470 nan 8.270 nan 0.000 0.426 165 E N -1.043 118.753 120.200 -0.674 0.000 2.058 165 E HA -0.222 4.227 4.350 0.165 0.000 0.194 165 E C 1.837 178.006 176.600 -0.719 0.000 0.997 165 E CA 1.638 57.302 56.400 -1.226 0.000 0.801 165 E CB -0.220 28.953 29.700 -0.880 0.000 0.746 165 E HN 0.545 nan 8.360 nan 0.000 0.450 166 C N 0.955 119.905 119.300 -0.582 0.000 2.432 166 C HA -0.067 4.492 4.460 0.165 0.000 0.277 166 C C 2.529 177.371 174.990 -0.246 0.000 1.249 166 C CA 0.715 59.507 59.018 -0.377 0.000 1.725 166 C CB -0.759 26.722 27.740 -0.431 0.000 2.028 166 C HN 0.448 nan 8.230 nan 0.000 0.477 167 K N 0.520 120.745 120.400 -0.292 0.000 2.074 167 K HA -0.144 4.275 4.320 0.165 0.000 0.209 167 K C 1.830 178.330 176.600 -0.168 0.000 1.048 167 K CA 1.299 57.467 56.287 -0.199 0.000 0.926 167 K CB -0.215 32.166 32.500 -0.200 0.000 0.713 167 K HN 0.456 nan 8.250 nan 0.000 0.444 168 I N 1.021 121.449 120.570 -0.236 0.000 2.400 168 I HA -0.161 4.108 4.170 0.165 0.000 0.248 168 I C 1.950 177.967 176.117 -0.166 0.000 1.109 168 I CA 1.305 62.501 61.300 -0.175 0.000 1.425 168 I CB -0.515 37.370 38.000 -0.192 0.000 1.094 168 I HN 0.140 nan 8.210 nan 0.000 0.425 169 K N -0.681 119.574 120.400 -0.242 0.000 2.098 169 K HA -0.045 4.374 4.320 0.165 0.000 0.203 169 K C 1.195 177.520 176.600 -0.458 0.000 1.051 169 K CA 1.178 57.307 56.287 -0.263 0.000 0.957 169 K CB 0.229 32.623 32.500 -0.177 0.000 0.738 169 K HN 0.168 nan 8.250 nan 0.000 0.447 170 Y N -0.584 119.641 120.300 -0.126 0.000 2.641 170 Y HA 0.153 4.801 4.550 0.163 0.000 0.108 170 Y C 0.710 176.556 175.900 -0.090 0.000 0.887 170 Y CA -0.280 57.764 58.100 -0.092 0.000 1.812 170 Y CB 0.408 38.809 38.460 -0.098 0.000 1.148 170 Y HN -0.071 nan 8.280 nan 0.000 0.271 171 S N -1.284 114.474 115.700 0.096 0.000 2.672 171 S HA 0.218 4.787 4.470 0.165 0.000 0.271 171 S C 0.106 174.699 174.600 -0.011 0.000 1.171 171 S CA -0.537 57.671 58.200 0.012 0.000 0.817 171 S CB 1.448 64.663 63.200 0.025 0.000 1.150 171 S HN 0.452 nan 8.310 nan 0.000 0.478 172 E N 0.115 120.304 120.200 -0.018 0.000 2.204 172 E HA -0.040 4.409 4.350 0.165 0.000 0.194 172 E C 1.849 178.479 176.600 0.049 0.000 0.989 172 E CA 0.681 57.087 56.400 0.011 0.000 0.824 172 E CB -0.053 29.646 29.700 -0.001 0.000 0.756 172 E HN 0.560 nan 8.360 nan 0.000 0.477 173 R N -0.458 120.053 120.500 0.017 0.000 2.096 173 R HA -0.113 4.326 4.340 0.165 0.000 0.235 173 R C 2.243 178.524 176.300 -0.032 0.000 1.127 173 R CA 1.073 57.173 56.100 -0.000 0.000 0.968 173 R CB -0.213 30.084 30.300 -0.005 0.000 0.861 173 R HN 0.067 nan 8.270 nan 0.000 0.440 174 V N -0.260 119.630 119.914 -0.040 0.000 2.307 174 V HA -0.268 3.951 4.120 0.165 0.000 0.245 174 V C 1.773 177.785 176.094 -0.138 0.000 1.045 174 V CA 1.770 63.999 62.300 -0.118 0.000 1.024 174 V CB -0.593 31.137 31.823 -0.155 0.000 0.651 174 V HN 0.310 nan 8.190 nan 0.000 0.449 175 Y N 1.716 121.870 120.300 -0.243 0.000 2.081 175 Y HA -0.317 4.330 4.550 0.163 0.000 0.280 175 Y C 2.416 178.219 175.900 -0.161 0.000 1.163 175 Y CA 2.275 60.218 58.100 -0.261 0.000 1.135 175 Y CB -0.510 37.801 38.460 -0.249 0.000 0.970 175 Y HN 0.346 nan 8.280 nan 0.000 0.498 176 D N -0.072 120.267 120.400 -0.102 0.000 2.149 176 D HA -0.186 4.553 4.640 0.165 0.000 0.198 176 D C 2.273 178.446 176.300 -0.212 0.000 0.990 176 D CA 1.468 55.366 54.000 -0.169 0.000 0.839 176 D CB -0.655 40.127 40.800 -0.029 0.000 0.948 176 D HN 0.504 nan 8.370 nan 0.000 0.460 177 A N 0.364 123.074 122.820 -0.183 0.000 1.902 177 A HA -0.177 4.242 4.320 0.165 0.000 0.217 177 A C 2.547 179.960 177.584 -0.285 0.000 1.181 177 A CA 1.224 53.156 52.037 -0.176 0.000 0.623 177 A CB -0.936 17.978 19.000 -0.144 0.000 0.818 177 A HN 0.343 nan 8.150 nan 0.000 0.443 178 C N -0.740 118.303 119.300 -0.427 0.000 2.413 178 C HA -0.149 4.410 4.460 0.165 0.000 0.276 178 C C 2.900 177.352 174.990 -0.897 0.000 1.248 178 C CA 1.380 59.949 59.018 -0.749 0.000 1.742 178 C CB -1.047 26.282 27.740 -0.685 0.000 2.017 178 C HN 0.577 nan 8.230 nan 0.000 0.481 179 M N 0.630 119.846 119.600 -0.640 0.000 2.117 179 M HA -0.113 4.465 4.480 0.165 0.000 0.262 179 M C 1.701 177.914 176.300 -0.145 0.000 1.065 179 M CA 1.646 56.710 55.300 -0.394 0.000 1.114 179 M CB -1.483 30.909 32.600 -0.348 0.000 1.361 179 M HN 0.397 nan 8.290 nan 0.000 0.408 180 D N 0.467 120.793 120.400 -0.124 0.000 2.144 180 D HA -0.037 4.702 4.640 0.165 0.000 0.200 180 D C 2.000 178.347 176.300 0.078 0.000 0.978 180 D CA 1.480 55.481 54.000 0.002 0.000 0.833 180 D CB -0.072 40.725 40.800 -0.006 0.000 0.961 180 D HN 0.328 nan 8.370 nan 0.000 0.470 181 A N 0.634 123.471 122.820 0.028 0.000 1.930 181 A HA -0.133 4.286 4.320 0.165 0.000 0.217 181 A C 1.895 179.757 177.584 0.464 0.000 1.175 181 A CA 0.753 52.941 52.037 0.252 0.000 0.627 181 A CB -0.718 18.445 19.000 0.272 0.000 0.815 181 A HN 0.076 nan 8.150 nan 0.000 0.443 182 F N 1.050 121.118 119.950 0.197 0.000 2.171 182 F HA -0.116 4.508 4.527 0.163 0.000 0.300 182 F C 1.851 177.729 175.800 0.130 0.000 1.090 182 F CA 0.939 59.048 58.000 0.182 0.000 1.293 182 F CB -1.079 37.978 39.000 0.095 0.000 1.013 182 F HN 0.250 nan 8.300 nan 0.000 0.486 183 D N -0.719 119.863 120.400 0.304 0.000 2.221 183 D HA -0.143 4.596 4.640 0.165 0.000 0.204 183 D C 2.180 178.573 176.300 0.156 0.000 0.982 183 D CA 1.037 55.160 54.000 0.205 0.000 0.857 183 D CB -0.546 40.386 40.800 0.220 0.000 0.934 183 D HN 0.251 nan 8.370 nan 0.000 0.475 184 C N 0.335 119.790 119.300 0.259 0.000 2.562 184 C HA 0.169 4.727 4.460 0.165 0.000 0.266 184 C C 1.206 176.238 174.990 0.070 0.000 1.382 184 C CA -0.723 58.448 59.018 0.254 0.000 1.742 184 C CB -1.095 26.870 27.740 0.376 0.000 1.812 184 C HN 0.212 nan 8.230 nan 0.000 0.559 185 L N 2.458 123.735 121.223 0.091 0.000 2.499 185 L HA 0.161 4.600 4.340 0.165 0.000 0.273 185 L C -2.033 174.814 176.870 -0.039 0.000 1.195 185 L CA -1.098 53.774 54.840 0.053 0.000 0.882 185 L CB 0.104 42.228 42.059 0.110 0.000 1.133 185 L HN -0.074 nan 8.230 nan 0.000 0.483 186 P HA 0.015 nan 4.420 nan 0.000 0.270 186 P C 0.452 177.734 177.300 -0.031 0.000 1.223 186 P CA -0.074 63.005 63.100 -0.036 0.000 0.785 186 P CB 0.604 32.313 31.700 0.014 0.000 0.923 187 L N -0.173 121.023 121.223 -0.044 0.000 2.463 187 L HA 0.375 4.813 4.340 0.165 0.000 0.219 187 L C 0.958 177.819 176.870 -0.016 0.000 1.088 187 L CA 0.465 55.284 54.840 -0.035 0.000 0.849 187 L CB -0.108 41.925 42.059 -0.044 0.000 1.012 187 L HN 0.404 nan 8.230 nan 0.000 0.468 188 A N -0.311 122.503 122.820 -0.010 0.000 2.601 188 A HA 0.828 5.247 4.320 0.165 0.000 0.291 188 A C -1.752 175.826 177.584 -0.010 0.000 1.075 188 A CA -0.031 52.003 52.037 -0.004 0.000 0.671 188 A CB 1.265 20.262 19.000 -0.006 0.000 1.277 188 A HN -0.031 nan 8.150 nan 0.000 0.417 189 A N -0.047 122.767 122.820 -0.010 0.000 2.486 189 A HA 0.712 5.130 4.320 0.165 0.000 0.300 189 A C -1.580 175.996 177.584 -0.013 0.000 1.048 189 A CA -0.420 51.593 52.037 -0.040 0.000 0.696 189 A CB 1.367 20.329 19.000 -0.063 0.000 1.278 189 A HN 1.966 nan 8.150 nan 0.000 0.405 190 L N 3.023 124.231 121.223 -0.026 0.000 2.265 190 L HA 0.626 5.065 4.340 0.165 0.000 0.289 190 L C -0.282 176.585 176.870 -0.005 0.000 1.033 190 L CA -0.221 54.621 54.840 0.002 0.000 0.814 190 L CB 1.056 43.110 42.059 -0.008 0.000 1.203 190 L HN 0.778 nan 8.230 nan 0.000 0.423 191 M N 5.256 124.888 119.600 0.053 0.000 2.149 191 M HA 0.255 4.834 4.480 0.165 0.000 0.342 191 M C 0.347 176.725 176.300 0.130 0.000 1.068 191 M CA -0.039 55.304 55.300 0.072 0.000 0.991 191 M CB 0.772 33.411 32.600 0.066 0.000 1.596 191 M HN 0.878 nan 8.290 nan 0.000 0.439 192 N N 3.258 122.013 118.700 0.093 0.000 2.741 192 N HA -0.230 4.609 4.740 0.165 0.000 0.250 192 N C -0.304 175.218 175.510 0.020 0.000 1.115 192 N CA 1.622 54.737 53.050 0.107 0.000 0.724 192 N CB -0.969 37.674 38.487 0.261 0.000 1.090 192 N HN 0.907 nan 8.380 nan 0.000 0.558 193 Q N -2.912 116.881 119.800 -0.012 0.000 2.422 193 Q HA -0.360 4.079 4.340 0.165 0.000 0.245 193 Q C 0.476 176.399 176.000 -0.129 0.000 0.922 193 Q CA 1.798 57.567 55.803 -0.057 0.000 1.192 193 Q CB -1.122 27.584 28.738 -0.054 0.000 1.641 193 Q HN 0.803 nan 8.270 nan 0.000 0.552 194 Q N -1.495 118.185 119.800 -0.200 0.000 2.342 194 Q HA 0.215 4.654 4.340 0.165 0.000 0.261 194 Q C -0.439 175.196 176.000 -0.608 0.000 0.841 194 Q CA 0.214 55.724 55.803 -0.488 0.000 0.969 194 Q CB 0.901 29.148 28.738 -0.818 0.000 1.136 194 Q HN 0.186 nan 8.270 nan 0.000 0.528 195 F N 0.913 120.797 119.950 -0.110 0.000 2.507 195 F HA 0.386 5.012 4.527 0.165 0.000 0.325 195 F C -0.528 175.252 175.800 -0.034 0.000 1.116 195 F CA -1.245 56.707 58.000 -0.080 0.000 0.930 195 F CB 1.429 40.343 39.000 -0.143 0.000 1.146 195 F HN -0.104 nan 8.300 nan 0.000 0.447 196 L N 4.109 125.449 121.223 0.196 0.000 2.276 196 L HA 0.594 5.032 4.340 0.165 0.000 0.286 196 L C -1.001 175.926 176.870 0.095 0.000 1.061 196 L CA -0.171 54.751 54.840 0.135 0.000 0.807 196 L CB 0.307 42.461 42.059 0.159 0.000 1.177 196 L HN 0.721 nan 8.230 nan 0.000 0.429 197 C N 5.538 124.869 119.300 0.052 0.000 2.345 197 C HA 0.870 5.429 4.460 0.165 0.000 0.323 197 C C -0.113 174.881 174.990 0.007 0.000 1.276 197 C CA -0.774 58.256 59.018 0.020 0.000 1.543 197 C CB 0.503 28.246 27.740 0.004 0.000 2.211 197 C HN 0.779 nan 8.230 nan 0.000 0.493 198 V N 0.155 120.066 119.914 -0.004 0.000 3.216 198 V HA 0.495 4.713 4.120 0.165 0.000 0.302 198 V C 0.493 176.588 176.094 0.002 0.000 1.286 198 V CA -0.542 61.754 62.300 -0.006 0.000 1.048 198 V CB 1.354 33.154 31.823 -0.040 0.000 1.081 198 V HN 0.819 nan 8.190 nan 0.000 0.442 199 H N 1.932 120.942 119.070 -0.099 0.000 2.276 199 H HA 0.210 4.862 4.556 0.161 0.000 0.301 199 H C 1.706 176.953 175.328 -0.134 0.000 1.073 199 H CA 2.997 58.961 56.048 -0.140 0.000 1.311 199 H CB -0.049 29.567 29.762 -0.243 0.000 1.379 199 H HN 0.943 nan 8.280 nan 0.000 0.494 200 G N -2.000 106.676 108.800 -0.206 0.000 2.688 200 G HA2 0.452 4.511 3.960 0.165 0.000 0.214 200 G HA3 0.452 4.511 3.960 0.165 0.000 0.214 200 G C 0.578 175.522 174.900 0.074 0.000 1.211 200 G CA 0.492 45.480 45.100 -0.186 0.000 0.853 200 G HN 0.828 nan 8.290 nan 0.000 0.591 201 G N -1.024 107.801 108.800 0.042 0.000 2.564 201 G HA2 0.282 4.341 3.960 0.165 0.000 0.139 201 G HA3 0.282 4.341 3.960 0.165 0.000 0.139 201 G C -1.344 173.430 174.900 -0.210 0.000 1.147 201 G CA -0.621 44.430 45.100 -0.083 0.000 1.031 201 G HN 0.356 nan 8.290 nan 0.000 0.482 202 L N 0.590 121.562 121.223 -0.419 0.000 2.387 202 L HA 0.752 5.191 4.340 0.165 0.000 0.266 202 L C 0.389 177.263 176.870 0.007 0.000 1.059 202 L CA -0.750 53.909 54.840 -0.302 0.000 0.801 202 L CB 1.811 43.616 42.059 -0.423 0.000 1.223 202 L HN 0.556 nan 8.230 nan 0.000 0.456 203 S N 0.237 115.843 115.700 -0.157 0.000 2.536 203 S HA 0.497 5.066 4.470 0.165 0.000 0.298 203 S C -1.967 172.073 174.600 -0.932 0.000 1.083 203 S CA -1.618 56.363 58.200 -0.364 0.000 0.995 203 S CB 1.721 64.810 63.200 -0.185 0.000 1.058 203 S HN 0.382 nan 8.310 nan 0.000 0.488 204 P HA -0.028 nan 4.420 nan 0.000 0.225 204 P C 0.356 177.355 177.300 -0.501 0.000 1.148 204 P CA 1.005 63.322 63.100 -1.304 0.000 0.779 204 P CB 0.097 31.099 31.700 -1.163 0.000 0.780 205 E N -0.716 119.278 120.200 -0.343 0.000 2.479 205 E HA 0.145 4.594 4.350 0.165 0.000 0.193 205 E C 0.488 177.033 176.600 -0.091 0.000 1.049 205 E CA -0.065 56.242 56.400 -0.155 0.000 0.870 205 E CB 0.078 29.723 29.700 -0.091 0.000 0.944 205 E HN 0.331 nan 8.360 nan 0.000 0.492 206 I N 1.486 121.995 120.570 -0.101 0.000 2.371 206 I HA 0.139 4.407 4.170 0.165 0.000 0.282 206 I C 0.185 176.381 176.117 0.133 0.000 1.031 206 I CA -0.159 61.143 61.300 0.003 0.000 1.180 206 I CB 1.039 39.011 38.000 -0.047 0.000 1.336 206 I HN -0.043 nan 8.210 nan 0.000 0.467 207 N N 2.315 121.115 118.700 0.167 0.000 2.368 207 N HA 0.035 4.874 4.740 0.165 0.000 0.178 207 N C 0.302 175.973 175.510 0.269 0.000 1.076 207 N CA 0.209 53.390 53.050 0.217 0.000 0.889 207 N CB 0.620 39.117 38.487 0.016 0.000 1.040 207 N HN 0.653 nan 8.380 nan 0.000 0.463 208 T N -3.262 111.444 114.554 0.252 0.000 2.865 208 T HA 0.381 4.830 4.350 0.165 0.000 0.294 208 T C 0.773 175.587 174.700 0.190 0.000 1.119 208 T CA -0.800 61.395 62.100 0.158 0.000 1.007 208 T CB 1.102 70.034 68.868 0.106 0.000 1.225 208 T HN -0.165 nan 8.240 nan 0.000 0.515 209 L N 0.250 121.538 121.223 0.108 0.000 2.131 209 L HA -0.020 4.419 4.340 0.165 0.000 0.210 209 L C 2.279 179.191 176.870 0.069 0.000 1.092 209 L CA 1.241 56.147 54.840 0.109 0.000 0.759 209 L CB -0.615 41.477 42.059 0.055 0.000 0.903 209 L HN 0.696 nan 8.230 nan 0.000 0.435 210 D N 0.323 120.752 120.400 0.048 0.000 2.190 210 D HA -0.195 4.544 4.640 0.165 0.000 0.200 210 D C 1.718 178.043 176.300 0.042 0.000 0.992 210 D CA 1.138 55.160 54.000 0.037 0.000 0.854 210 D CB -0.128 40.689 40.800 0.028 0.000 0.936 210 D HN 0.307 nan 8.370 nan 0.000 0.462 211 D N -0.307 120.129 120.400 0.059 0.000 2.218 211 D HA -0.081 4.658 4.640 0.165 0.000 0.204 211 D C 2.167 178.488 176.300 0.036 0.000 0.976 211 D CA 0.383 54.411 54.000 0.048 0.000 0.853 211 D CB -0.009 40.826 40.800 0.059 0.000 0.939 211 D HN 0.359 nan 8.370 nan 0.000 0.481 212 I N 0.468 121.064 120.570 0.045 0.000 2.480 212 I HA -0.106 4.163 4.170 0.165 0.000 0.251 212 I C 2.283 178.410 176.117 0.017 0.000 1.124 212 I CA 0.500 61.814 61.300 0.025 0.000 1.444 212 I CB -0.028 37.989 38.000 0.028 0.000 1.098 212 I HN -0.166 nan 8.210 nan 0.000 0.428 213 R N 1.173 121.687 120.500 0.024 0.000 2.193 213 R HA -0.134 4.305 4.340 0.165 0.000 0.229 213 R C 1.852 178.167 176.300 0.026 0.000 1.110 213 R CA 1.001 57.114 56.100 0.023 0.000 0.988 213 R CB -0.290 30.024 30.300 0.023 0.000 0.871 213 R HN 0.360 nan 8.270 nan 0.000 0.458 214 K N 0.408 120.822 120.400 0.024 0.000 2.418 214 K HA 0.104 4.523 4.320 0.165 0.000 0.195 214 K C 0.389 177.003 176.600 0.023 0.000 1.035 214 K CA 0.148 56.450 56.287 0.024 0.000 1.003 214 K CB 0.177 32.689 32.500 0.020 0.000 0.793 214 K HN 0.077 nan 8.250 nan 0.000 0.494 215 L N 1.530 122.762 121.223 0.015 0.000 2.452 215 L HA 0.054 4.493 4.340 0.165 0.000 0.267 215 L C 0.214 177.098 176.870 0.023 0.000 1.188 215 L CA -0.446 54.398 54.840 0.008 0.000 0.821 215 L CB 0.291 42.343 42.059 -0.011 0.000 1.102 215 L HN 0.008 nan 8.230 nan 0.000 0.470 216 D N 1.370 121.789 120.400 0.031 0.000 2.411 216 D HA 0.105 4.844 4.640 0.165 0.000 0.225 216 D C 0.999 177.313 176.300 0.022 0.000 1.156 216 D CA -0.461 53.583 54.000 0.074 0.000 0.874 216 D CB 0.764 41.621 40.800 0.096 0.000 1.034 216 D HN 0.462 nan 8.370 nan 0.000 0.502 217 R N 2.729 123.173 120.500 -0.093 0.000 2.275 217 R HA 0.079 4.518 4.340 0.165 0.000 0.199 217 R C 0.159 176.301 176.300 -0.262 0.000 0.989 217 R CA 0.179 56.133 56.100 -0.242 0.000 1.016 217 R CB -0.209 29.858 30.300 -0.390 0.000 0.918 217 R HN 0.217 nan 8.270 nan 0.000 0.473 218 F N 3.651 123.628 119.950 0.044 0.000 2.640 218 F HA 0.262 4.889 4.527 0.166 0.000 0.354 218 F C 0.019 175.849 175.800 0.050 0.000 1.213 218 F CA -0.042 57.989 58.000 0.052 0.000 1.314 218 F CB 0.062 39.088 39.000 0.043 0.000 1.679 218 F HN 0.092 nan 8.300 nan 0.000 0.622 219 K N -1.145 119.340 120.400 0.142 0.000 2.658 219 K HA 0.363 4.782 4.320 0.165 0.000 0.293 219 K C -1.251 175.407 176.600 0.097 0.000 1.026 219 K CA -1.286 55.071 56.287 0.117 0.000 0.871 219 K CB 0.925 33.479 32.500 0.090 0.000 1.524 219 K HN -0.067 nan 8.250 nan 0.000 0.400 220 E N 1.774 122.033 120.200 0.098 0.000 2.452 220 E HA 0.132 4.580 4.350 0.165 0.000 0.261 220 E C -2.258 174.394 176.600 0.087 0.000 0.987 220 E CA -1.122 55.343 56.400 0.107 0.000 0.926 220 E CB 0.440 30.204 29.700 0.107 0.000 0.934 220 E HN 0.289 nan 8.360 nan 0.000 0.452 221 P HA 0.151 nan 4.420 nan 0.000 0.268 221 P C -2.459 174.879 177.300 0.063 0.000 1.204 221 P CA -0.884 62.275 63.100 0.097 0.000 0.768 221 P CB 0.333 32.136 31.700 0.171 0.000 0.842 222 P HA 0.134 nan 4.420 nan 0.000 0.275 222 P C 0.370 177.645 177.300 -0.042 0.000 1.266 222 P CA -0.298 62.775 63.100 -0.045 0.000 0.793 222 P CB 0.444 32.063 31.700 -0.135 0.000 1.074 223 A N -0.132 122.673 122.820 -0.025 0.000 2.206 223 A HA 0.116 4.535 4.320 0.165 0.000 0.211 223 A C 0.111 177.755 177.584 0.100 0.000 1.158 223 A CA 1.189 53.218 52.037 -0.013 0.000 0.761 223 A CB -1.060 17.939 19.000 -0.001 0.000 0.801 223 A HN 0.631 nan 8.150 nan 0.000 0.473 224 Y N -5.119 115.128 120.300 -0.089 0.000 2.725 224 Y HA 0.580 5.228 4.550 0.163 0.000 0.333 224 Y C 0.075 175.974 175.900 -0.001 0.000 1.242 224 Y CA -1.459 56.607 58.100 -0.058 0.000 1.059 224 Y CB 0.164 38.590 38.460 -0.057 0.000 1.306 224 Y HN 1.147 nan 8.280 nan 0.000 0.454 225 G N 0.181 109.012 108.800 0.052 0.000 2.592 225 G HA2 0.000 4.059 3.960 0.165 0.000 0.684 225 G HA3 0.000 4.059 3.960 0.165 0.000 0.684 225 G C -2.774 172.138 174.900 0.019 0.000 1.291 225 G CA -0.479 44.597 45.100 -0.040 0.000 0.891 225 G HN 0.618 nan 8.290 nan 0.000 0.544 226 P HA -0.062 nan 4.420 nan 0.000 0.216 226 P C 2.167 179.475 177.300 0.014 0.000 1.153 226 P CA 2.025 65.123 63.100 -0.003 0.000 0.848 226 P CB -0.030 31.655 31.700 -0.025 0.000 0.787 227 M N -0.767 118.835 119.600 0.004 0.000 2.086 227 M HA -0.195 4.384 4.480 0.165 0.000 0.261 227 M C 2.285 178.633 176.300 0.080 0.000 1.067 227 M CA 1.937 57.249 55.300 0.020 0.000 1.116 227 M CB -0.928 31.674 32.600 0.002 0.000 1.348 227 M HN -0.003 nan 8.290 nan 0.000 0.407 228 C N 1.299 120.657 119.300 0.097 0.000 2.398 228 C HA -0.205 4.354 4.460 0.165 0.000 0.276 228 C C 2.201 177.352 174.990 0.268 0.000 1.222 228 C CA 1.939 61.075 59.018 0.196 0.000 1.746 228 C CB -1.275 26.512 27.740 0.077 0.000 2.039 228 C HN 0.635 nan 8.230 nan 0.000 0.470 229 D N 0.531 121.043 120.400 0.188 0.000 2.117 229 D HA -0.081 4.657 4.640 0.165 0.000 0.197 229 D C 2.037 178.439 176.300 0.172 0.000 0.987 229 D CA 1.436 55.571 54.000 0.225 0.000 0.829 229 D CB -0.525 40.400 40.800 0.207 0.000 0.961 229 D HN 0.575 nan 8.370 nan 0.000 0.460 230 I N 0.698 121.321 120.570 0.087 0.000 2.248 230 I HA -0.256 4.013 4.170 0.165 0.000 0.248 230 I C 2.232 178.361 176.117 0.020 0.000 1.107 230 I CA 0.928 62.244 61.300 0.026 0.000 1.373 230 I CB -0.088 37.909 38.000 -0.005 0.000 1.055 230 I HN -0.006 nan 8.210 nan 0.000 0.418 231 L N -2.070 119.180 121.223 0.045 0.000 2.341 231 L HA -0.082 4.357 4.340 0.165 0.000 0.214 231 L C 1.667 178.369 176.870 -0.279 0.000 1.115 231 L CA 0.838 55.623 54.840 -0.091 0.000 0.820 231 L CB -0.258 41.741 42.059 -0.100 0.000 0.944 231 L HN 0.349 nan 8.230 nan 0.000 0.452 232 W N -0.626 120.628 121.300 -0.077 0.000 2.865 232 W HA 0.121 4.867 4.660 0.143 0.000 0.300 232 W C 1.541 178.159 176.519 0.165 0.000 1.096 232 W CA -0.168 57.176 57.345 -0.000 0.000 1.524 232 W CB 0.414 29.922 29.460 0.081 0.000 0.991 232 W HN -0.080 nan 8.180 nan 0.000 0.571 233 S N 0.688 116.606 115.700 0.364 0.000 2.614 233 S HA 0.422 4.991 4.470 0.165 0.000 0.265 233 S C -0.350 174.480 174.600 0.383 0.000 1.303 233 S CA -0.265 58.179 58.200 0.407 0.000 1.000 233 S CB 1.604 65.140 63.200 0.560 0.000 0.935 233 S HN -0.052 nan 8.310 nan 0.000 0.551 234 D N 0.731 121.206 120.400 0.126 0.000 2.581 234 D HA 0.523 5.262 4.640 0.165 0.000 0.232 234 D C -2.878 172.977 176.300 -0.741 0.000 1.143 234 D CA -1.364 52.582 54.000 -0.090 0.000 0.881 234 D CB 2.106 42.979 40.800 0.123 0.000 1.500 234 D HN 0.347 nan 8.370 nan 0.000 0.458 235 P HA 0.186 nan 4.420 nan 0.000 0.274 235 P C 0.206 177.391 177.300 -0.191 0.000 1.231 235 P CA -0.403 62.206 63.100 -0.819 0.000 0.790 235 P CB 1.072 32.210 31.700 -0.938 0.000 0.951 236 L N 2.051 123.257 121.223 -0.029 0.000 2.529 236 L HA -0.071 4.368 4.340 0.165 0.000 0.287 236 L C 2.326 179.128 176.870 -0.112 0.000 1.241 236 L CA 0.312 55.062 54.840 -0.151 0.000 0.857 236 L CB -0.106 41.925 42.059 -0.048 0.000 1.113 236 L HN 0.534 nan 8.230 nan 0.000 0.504 237 E N 1.396 121.429 120.200 -0.278 0.000 2.114 237 E HA -0.243 4.206 4.350 0.165 0.000 0.199 237 E C 0.473 177.055 176.600 -0.031 0.000 1.008 237 E CA 1.705 58.019 56.400 -0.144 0.000 0.810 237 E CB 0.162 29.738 29.700 -0.207 0.000 0.739 237 E HN 0.625 nan 8.360 nan 0.000 0.456 238 D N -0.263 120.114 120.400 -0.038 0.000 2.460 238 D HA 0.002 4.741 4.640 0.165 0.000 0.229 238 D C -0.061 176.272 176.300 0.056 0.000 1.170 238 D CA -0.270 53.731 54.000 0.002 0.000 0.827 238 D CB -0.723 40.052 40.800 -0.042 0.000 0.973 238 D HN 0.049 nan 8.370 nan 0.000 0.496 239 F N 1.401 121.334 119.950 -0.028 0.000 2.604 239 F HA 0.135 4.761 4.527 0.165 0.000 0.393 239 F C 1.664 177.472 175.800 0.014 0.000 1.043 239 F CA 1.531 59.539 58.000 0.013 0.000 1.227 239 F CB 0.470 39.489 39.000 0.031 0.000 1.016 239 F HN 0.297 nan 8.300 nan 0.000 0.556 240 G N 3.965 112.469 108.800 -0.494 0.000 2.241 240 G HA2 -0.381 3.678 3.960 0.165 0.000 0.244 240 G HA3 -0.381 3.678 3.960 0.165 0.000 0.244 240 G C 0.478 175.189 174.900 -0.315 0.000 0.998 240 G CA 0.397 45.167 45.100 -0.549 0.000 0.621 240 G HN 0.892 nan 8.290 nan 0.000 0.519 241 N N 0.887 119.487 118.700 -0.168 0.000 2.497 241 N HA 0.354 5.192 4.740 0.165 0.000 0.284 241 N C 0.005 175.470 175.510 -0.075 0.000 1.459 241 N CA -0.021 52.965 53.050 -0.107 0.000 0.899 241 N CB 0.401 38.844 38.487 -0.074 0.000 1.316 241 N HN 0.446 nan 8.380 nan 0.000 0.500 242 E N 0.165 120.318 120.200 -0.079 0.000 2.398 242 E HA 0.114 4.563 4.350 0.165 0.000 0.263 242 E C 0.372 176.954 176.600 -0.030 0.000 1.046 242 E CA 0.529 56.898 56.400 -0.050 0.000 0.908 242 E CB 0.849 30.521 29.700 -0.046 0.000 0.963 242 E HN 0.154 nan 8.360 nan 0.000 0.431 243 K N -0.249 120.139 120.400 -0.020 0.000 2.438 243 K HA 0.096 4.515 4.320 0.165 0.000 0.206 243 K C -0.502 176.100 176.600 0.003 0.000 1.081 243 K CA -0.006 56.276 56.287 -0.008 0.000 1.053 243 K CB 0.932 33.426 32.500 -0.010 0.000 0.908 243 K HN 0.488 nan 8.250 nan 0.000 0.556 244 T N -0.711 113.846 114.554 0.005 0.000 2.811 244 T HA 0.174 4.623 4.350 0.165 0.000 0.309 244 T C 0.526 175.248 174.700 0.037 0.000 1.005 244 T CA -0.662 61.451 62.100 0.023 0.000 0.955 244 T CB 1.129 70.014 68.868 0.029 0.000 0.970 244 T HN 0.031 nan 8.240 nan 0.000 0.496 245 Q N 0.978 120.803 119.800 0.043 0.000 2.518 245 Q HA 0.003 4.442 4.340 0.165 0.000 0.217 245 Q C -0.159 175.901 176.000 0.100 0.000 0.974 245 Q CA 0.422 56.264 55.803 0.066 0.000 0.971 245 Q CB -0.025 28.741 28.738 0.046 0.000 0.988 245 Q HN 0.633 nan 8.270 nan 0.000 0.536 246 E N -0.248 120.009 120.200 0.095 0.000 2.194 246 E HA 0.078 4.527 4.350 0.165 0.000 0.284 246 E C 0.182 176.878 176.600 0.160 0.000 1.035 246 E CA 0.037 56.508 56.400 0.119 0.000 0.836 246 E CB 0.568 30.332 29.700 0.108 0.000 1.070 246 E HN 0.207 nan 8.360 nan 0.000 0.401 247 H N 2.121 121.172 119.070 -0.031 0.000 2.357 247 H HA 0.015 4.670 4.556 0.164 0.000 0.301 247 H C -0.154 174.902 175.328 -0.452 0.000 1.082 247 H CA 0.674 56.600 56.048 -0.203 0.000 1.342 247 H CB 0.333 30.033 29.762 -0.103 0.000 1.389 247 H HN 0.331 nan 8.280 nan 0.000 0.511 248 F N 0.886 120.912 119.950 0.127 0.000 2.539 248 F HA 0.206 4.831 4.527 0.162 0.000 0.328 248 F C -0.077 175.799 175.800 0.127 0.000 1.148 248 F CA -0.838 57.182 58.000 0.032 0.000 0.940 248 F CB 1.835 40.597 39.000 -0.396 0.000 1.194 248 F HN -0.166 nan 8.300 nan 0.000 0.438 249 T N -0.799 114.000 114.554 0.409 0.000 2.856 249 T HA 0.421 4.870 4.350 0.165 0.000 0.283 249 T C -0.478 174.440 174.700 0.363 0.000 1.008 249 T CA -0.875 61.436 62.100 0.352 0.000 0.997 249 T CB 1.093 70.150 68.868 0.316 0.000 0.992 249 T HN 0.431 nan 8.240 nan 0.000 0.454 250 H N 2.726 121.967 119.070 0.286 0.000 3.001 250 H HA 0.075 4.730 4.556 0.164 0.000 0.334 250 H C 0.449 175.750 175.328 -0.046 0.000 1.034 250 H CA 0.322 56.374 56.048 0.007 0.000 1.420 250 H CB 0.508 30.226 29.762 -0.074 0.000 1.405 250 H HN 0.574 nan 8.280 nan 0.000 0.593 251 N N 2.566 121.162 118.700 -0.173 0.000 2.508 251 N HA -0.044 4.795 4.740 0.165 0.000 0.253 251 N C 0.845 176.223 175.510 -0.220 0.000 1.145 251 N CA -0.031 52.685 53.050 -0.557 0.000 0.973 251 N CB 0.420 38.511 38.487 -0.660 0.000 1.305 251 N HN 0.619 nan 8.380 nan 0.000 0.506 252 T N -0.866 113.688 114.554 0.001 0.000 2.995 252 T HA -0.040 4.409 4.350 0.165 0.000 0.269 252 T C 1.870 176.607 174.700 0.060 0.000 1.091 252 T CA 0.479 62.612 62.100 0.055 0.000 1.128 252 T CB 0.047 68.990 68.868 0.124 0.000 0.891 252 T HN 0.120 nan 8.240 nan 0.000 0.492 253 V N 1.716 121.693 119.914 0.104 0.000 2.323 253 V HA -0.061 4.158 4.120 0.165 0.000 0.244 253 V C 2.936 179.084 176.094 0.091 0.000 1.041 253 V CA 1.331 63.709 62.300 0.132 0.000 1.025 253 V CB -0.420 31.544 31.823 0.235 0.000 0.656 253 V HN 0.375 nan 8.190 nan 0.000 0.451 254 R N 0.092 120.621 120.500 0.048 0.000 2.153 254 R HA 0.094 4.533 4.340 0.165 0.000 0.218 254 R C 1.890 178.167 176.300 -0.039 0.000 1.072 254 R CA 0.966 57.134 56.100 0.112 0.000 0.990 254 R CB -0.780 29.658 30.300 0.230 0.000 0.889 254 R HN 0.634 nan 8.270 nan 0.000 0.452 255 G N 0.986 109.729 108.800 -0.095 0.000 2.141 255 G HA2 -0.300 3.759 3.960 0.165 0.000 0.242 255 G HA3 -0.300 3.759 3.960 0.165 0.000 0.242 255 G C 0.277 175.032 174.900 -0.241 0.000 0.982 255 G CA 0.282 45.295 45.100 -0.145 0.000 0.662 255 G HN 0.591 nan 8.290 nan 0.000 0.527 256 C N -3.064 116.068 119.300 -0.280 0.000 3.312 256 C HA 0.947 5.506 4.460 0.165 0.000 0.332 256 C C 0.739 175.580 174.990 -0.249 0.000 1.340 256 C CA 0.204 59.028 59.018 -0.323 0.000 1.265 256 C CB 1.271 28.699 27.740 -0.519 0.000 1.563 256 C HN 2.397 nan 8.230 nan 0.000 0.471 257 S N -0.058 115.496 115.700 -0.243 0.000 3.426 257 S HA -0.147 4.422 4.470 0.165 0.000 0.630 257 S C -0.798 173.559 174.600 -0.405 0.000 2.670 257 S CA 1.210 59.280 58.200 -0.217 0.000 3.374 257 S CB -1.452 61.804 63.200 0.092 0.000 0.296 257 S HN 1.821 nan 8.310 nan 0.000 1.445 258 Y N -0.762 119.583 120.300 0.076 0.000 2.581 258 Y HA 0.690 5.341 4.550 0.168 0.000 0.345 258 Y C -0.294 175.580 175.900 -0.042 0.000 1.036 258 Y CA -0.770 57.370 58.100 0.067 0.000 1.042 258 Y CB 0.982 39.619 38.460 0.296 0.000 1.289 258 Y HN 0.518 nan 8.280 nan 0.000 0.471 259 F N 1.879 122.013 119.950 0.307 0.000 2.404 259 F HA 0.393 5.016 4.527 0.161 0.000 0.339 259 F C -0.401 175.459 175.800 0.100 0.000 1.105 259 F CA -1.184 56.869 58.000 0.088 0.000 1.087 259 F CB 0.450 39.473 39.000 0.038 0.000 1.143 259 F HN 0.276 nan 8.300 nan 0.000 0.491 260 Y N -0.379 120.063 120.300 0.236 0.000 2.446 260 Y HA 0.758 5.408 4.550 0.166 0.000 0.338 260 Y C -0.116 175.795 175.900 0.019 0.000 1.055 260 Y CA -1.689 56.337 58.100 -0.122 0.000 1.101 260 Y CB 0.712 39.026 38.460 -0.242 0.000 1.221 260 Y HN 0.541 nan 8.280 nan 0.000 0.460 261 S N 1.302 116.995 115.700 -0.011 0.000 2.745 261 S HA 0.208 4.777 4.470 0.165 0.000 0.292 261 S C 0.521 175.031 174.600 -0.150 0.000 1.133 261 S CA -0.497 57.676 58.200 -0.046 0.000 0.998 261 S CB 0.737 63.844 63.200 -0.156 0.000 1.087 261 S HN 0.860 nan 8.310 nan 0.000 0.551 262 Y N 2.118 121.945 120.300 -0.788 0.000 2.128 262 Y HA 0.085 4.733 4.550 0.164 0.000 0.284 262 Y C -1.302 174.364 175.900 -0.390 0.000 1.154 262 Y CA 1.651 59.205 58.100 -0.910 0.000 1.149 262 Y CB -1.726 36.095 38.460 -1.066 0.000 0.976 262 Y HN 0.505 nan 8.280 nan 0.000 0.505 263 P HA -0.181 nan 4.420 nan 0.000 0.216 263 P C 1.522 178.421 177.300 -0.667 0.000 1.150 263 P CA 2.460 65.242 63.100 -0.530 0.000 0.837 263 P CB -0.342 31.166 31.700 -0.320 0.000 0.786 264 A N -0.626 121.681 122.820 -0.855 0.000 1.908 264 A HA -0.188 4.231 4.320 0.165 0.000 0.218 264 A C 2.345 179.787 177.584 -0.236 0.000 1.181 264 A CA 2.012 53.656 52.037 -0.655 0.000 0.627 264 A CB -1.713 16.840 19.000 -0.745 0.000 0.818 264 A HN 0.046 nan 8.150 nan 0.000 0.445 265 V N -1.069 118.746 119.914 -0.164 0.000 2.323 265 V HA -0.276 3.943 4.120 0.165 0.000 0.244 265 V C 2.641 178.721 176.094 -0.022 0.000 1.041 265 V CA 1.965 64.257 62.300 -0.013 0.000 1.025 265 V CB -0.927 31.003 31.823 0.178 0.000 0.656 265 V HN 0.715 nan 8.190 nan 0.000 0.451 266 C N -0.252 118.917 119.300 -0.219 0.000 2.425 266 C HA -0.145 4.413 4.460 0.165 0.000 0.277 266 C C 2.727 177.666 174.990 -0.085 0.000 1.280 266 C CA 1.246 60.140 59.018 -0.206 0.000 1.744 266 C CB -0.855 26.625 27.740 -0.434 0.000 1.989 266 C HN 0.708 nan 8.230 nan 0.000 0.491 267 E N 0.110 120.265 120.200 -0.075 0.000 2.051 267 E HA -0.259 4.190 4.350 0.165 0.000 0.192 267 E C 1.907 178.558 176.600 0.084 0.000 0.991 267 E CA 1.366 57.776 56.400 0.017 0.000 0.799 267 E CB -0.311 29.429 29.700 0.066 0.000 0.748 267 E HN 0.662 nan 8.360 nan 0.000 0.449 268 F N 1.006 120.952 119.950 -0.006 0.000 2.134 268 F HA -0.145 4.483 4.527 0.167 0.000 0.299 268 F C 1.880 177.704 175.800 0.040 0.000 1.097 268 F CA 1.292 59.313 58.000 0.035 0.000 1.264 268 F CB -0.051 38.956 39.000 0.011 0.000 1.001 268 F HN 0.010 nan 8.300 nan 0.000 0.479 269 L N 0.304 121.586 121.223 0.099 0.000 1.994 269 L HA -0.264 4.175 4.340 0.165 0.000 0.208 269 L C 2.696 179.512 176.870 -0.089 0.000 1.071 269 L CA 1.947 56.789 54.840 0.003 0.000 0.745 269 L CB -1.161 40.936 42.059 0.063 0.000 0.892 269 L HN 0.313 nan 8.230 nan 0.000 0.431 270 Q N -0.940 118.830 119.800 -0.049 0.000 2.119 270 Q HA -0.271 4.167 4.340 0.165 0.000 0.201 270 Q C 2.036 177.994 176.000 -0.070 0.000 0.972 270 Q CA 1.821 57.591 55.803 -0.054 0.000 0.847 270 Q CB -0.677 28.046 28.738 -0.026 0.000 0.903 270 Q HN 0.518 nan 8.270 nan 0.000 0.433 271 H N 1.690 120.664 119.070 -0.161 0.000 2.353 271 H HA -0.007 4.648 4.556 0.165 0.000 0.300 271 H C 1.214 176.400 175.328 -0.237 0.000 1.090 271 H CA 1.828 57.770 56.048 -0.177 0.000 1.327 271 H CB 0.124 29.784 29.762 -0.171 0.000 1.383 271 H HN 0.252 nan 8.280 nan 0.000 0.508 272 N N 0.635 119.111 118.700 -0.374 0.000 2.270 272 N HA -0.041 4.798 4.740 0.165 0.000 0.198 272 N C -0.536 174.806 175.510 -0.280 0.000 1.117 272 N CA 0.282 53.083 53.050 -0.415 0.000 0.845 272 N CB 0.186 38.314 38.487 -0.599 0.000 0.980 272 N HN 0.407 nan 8.380 nan 0.000 0.486 273 N N 1.063 119.629 118.700 -0.224 0.000 2.705 273 N HA -0.190 4.649 4.740 0.165 0.000 0.255 273 N C -0.721 174.692 175.510 -0.161 0.000 1.008 273 N CA 0.761 53.711 53.050 -0.166 0.000 0.742 273 N CB -1.346 37.051 38.487 -0.150 0.000 0.906 273 N HN 0.385 nan 8.380 nan 0.000 0.541 274 L N -0.302 120.828 121.223 -0.154 0.000 2.332 274 L HA 0.390 4.829 4.340 0.165 0.000 0.269 274 L C 1.565 178.348 176.870 -0.146 0.000 1.016 274 L CA -0.880 53.870 54.840 -0.150 0.000 0.809 274 L CB 1.021 43.035 42.059 -0.076 0.000 1.280 274 L HN -0.018 nan 8.230 nan 0.000 0.447 275 L N -0.067 121.000 121.223 -0.260 0.000 2.221 275 L HA 0.294 4.732 4.340 0.165 0.000 0.202 275 L C 0.578 177.452 176.870 0.007 0.000 1.074 275 L CA 1.146 55.844 54.840 -0.237 0.000 0.795 275 L CB 0.496 42.191 42.059 -0.606 0.000 0.960 275 L HN 0.613 nan 8.230 nan 0.000 0.458 276 S N -1.548 114.182 115.700 0.051 0.000 2.567 276 S HA 0.539 5.108 4.470 0.165 0.000 0.270 276 S C -1.475 173.310 174.600 0.309 0.000 1.152 276 S CA -0.827 57.567 58.200 0.323 0.000 0.835 276 S CB 0.758 64.360 63.200 0.671 0.000 1.115 276 S HN -0.037 nan 8.310 nan 0.000 0.459 277 I N 3.457 124.172 120.570 0.241 0.000 2.331 277 I HA 0.410 4.679 4.170 0.165 0.000 0.292 277 I C -0.482 175.714 176.117 0.133 0.000 0.998 277 I CA -0.471 60.918 61.300 0.148 0.000 1.267 277 I CB 0.908 38.922 38.000 0.023 0.000 1.386 277 I HN 0.547 nan 8.210 nan 0.000 0.476 278 L N 7.435 128.716 121.223 0.096 0.000 2.287 278 L HA 0.542 4.981 4.340 0.165 0.000 0.287 278 L C 0.001 176.876 176.870 0.008 0.000 1.022 278 L CA -0.732 54.127 54.840 0.031 0.000 0.814 278 L CB 1.094 43.115 42.059 -0.063 0.000 1.217 278 L HN 0.687 nan 8.230 nan 0.000 0.420 279 R N 2.919 123.424 120.500 0.010 0.000 2.846 279 R HA 0.980 5.419 4.340 0.165 0.000 0.263 279 R C -0.882 175.411 176.300 -0.011 0.000 1.080 279 R CA -0.449 55.642 56.100 -0.016 0.000 0.961 279 R CB 1.276 31.563 30.300 -0.021 0.000 1.231 279 R HN 0.433 nan 8.270 nan 0.000 0.465 280 A N -1.316 121.456 122.820 -0.080 0.000 3.395 280 A HA 0.550 4.968 4.320 0.165 0.000 0.182 280 A C 0.018 177.554 177.584 -0.079 0.000 0.937 280 A CA 0.622 52.635 52.037 -0.041 0.000 1.147 280 A CB -0.592 18.398 19.000 -0.018 0.000 1.734 280 A HN 1.104 nan 8.150 nan 0.000 0.684 281 H N -0.803 118.079 119.070 -0.314 0.000 4.515 281 H HA -0.140 4.516 4.556 0.167 0.000 0.114 281 H C -0.268 175.009 175.328 -0.085 0.000 0.658 281 H CA 1.901 57.752 56.048 -0.329 0.000 1.231 281 H CB -1.015 28.401 29.762 -0.576 0.000 0.647 281 H HN 0.625 nan 8.280 nan 0.000 0.590 282 E N 0.129 120.260 120.200 -0.114 0.000 2.224 282 E HA 0.675 5.123 4.350 0.165 0.000 0.265 282 E C -0.265 175.992 176.600 -0.573 0.000 0.878 282 E CA -0.306 55.931 56.400 -0.272 0.000 0.759 282 E CB 1.854 31.456 29.700 -0.164 0.000 1.164 282 E HN 0.471 nan 8.360 nan 0.000 0.414 283 A N 3.648 125.889 122.820 -0.965 0.000 2.531 283 A HA 0.075 4.494 4.320 0.165 0.000 0.236 283 A C -0.197 176.941 177.584 -0.743 0.000 1.062 283 A CA 0.160 51.202 52.037 -1.658 0.000 0.760 283 A CB 0.320 18.665 19.000 -1.091 0.000 0.995 283 A HN 0.456 nan 8.150 nan 0.000 0.501 284 Q N 1.169 120.602 119.800 -0.612 0.000 2.347 284 Q HA 0.169 4.608 4.340 0.165 0.000 0.271 284 Q C -0.074 175.846 176.000 -0.134 0.000 1.064 284 Q CA -0.529 55.116 55.803 -0.263 0.000 0.800 284 Q CB 1.878 30.490 28.738 -0.211 0.000 1.304 284 Q HN 0.928 nan 8.270 nan 0.000 0.438 285 D N 2.497 122.829 120.400 -0.114 0.000 2.117 285 D HA -0.130 4.609 4.640 0.165 0.000 0.197 285 D C 1.294 177.555 176.300 -0.065 0.000 0.987 285 D CA 1.825 55.793 54.000 -0.055 0.000 0.829 285 D CB 0.460 41.219 40.800 -0.070 0.000 0.961 285 D HN 0.655 nan 8.370 nan 0.000 0.460 286 A N -1.224 121.501 122.820 -0.158 0.000 2.208 286 A HA 0.421 4.839 4.320 0.165 0.000 0.209 286 A C 1.960 179.518 177.584 -0.044 0.000 1.161 286 A CA 1.166 53.105 52.037 -0.163 0.000 0.782 286 A CB -0.431 18.300 19.000 -0.447 0.000 0.816 286 A HN 0.486 nan 8.150 nan 0.000 0.477 287 G N -2.281 106.505 108.800 -0.025 0.000 2.199 287 G HA2 -0.281 3.777 3.960 0.165 0.000 0.254 287 G HA3 -0.281 3.777 3.960 0.165 0.000 0.254 287 G C 0.096 175.114 174.900 0.196 0.000 0.982 287 G CA 0.909 46.074 45.100 0.109 0.000 0.632 287 G HN 1.797 nan 8.290 nan 0.000 0.529 288 Y N -1.963 118.337 120.300 0.000 0.000 2.689 288 Y HA 0.843 5.493 4.550 0.166 0.000 0.333 288 Y C -0.736 175.125 175.900 -0.064 0.000 1.208 288 Y CA -1.429 56.666 58.100 -0.009 0.000 1.055 288 Y CB 0.842 39.296 38.460 -0.010 0.000 1.304 288 Y HN 0.397 nan 8.280 nan 0.000 0.455 289 R N 2.654 123.109 120.500 -0.075 0.000 2.535 289 R HA 0.654 5.093 4.340 0.165 0.000 0.274 289 R C -2.065 174.152 176.300 -0.139 0.000 1.090 289 R CA -0.741 55.185 56.100 -0.290 0.000 0.930 289 R CB 1.788 31.802 30.300 -0.477 0.000 1.223 289 R HN 0.968 nan 8.270 nan 0.000 0.441 290 M N 4.048 123.560 119.600 -0.146 0.000 2.336 290 M HA 0.400 4.979 4.480 0.165 0.000 0.342 290 M C -1.197 174.997 176.300 -0.176 0.000 1.128 290 M CA -0.684 54.590 55.300 -0.043 0.000 1.016 290 M CB 1.566 34.170 32.600 0.008 0.000 1.665 290 M HN 0.520 nan 8.290 nan 0.000 0.445 291 Y N 0.090 120.402 120.300 0.020 0.000 2.654 291 Y HA 0.515 5.162 4.550 0.162 0.000 0.328 291 Y C 0.464 176.437 175.900 0.121 0.000 1.174 291 Y CA -0.883 57.271 58.100 0.090 0.000 1.293 291 Y CB 0.545 39.069 38.460 0.107 0.000 1.464 291 Y HN 0.525 nan 8.280 nan 0.000 0.559 292 R N 1.711 122.414 120.500 0.339 0.000 2.583 292 R HA 0.006 4.445 4.340 0.165 0.000 0.274 292 R C -0.725 175.675 176.300 0.166 0.000 0.998 292 R CA -0.074 56.065 56.100 0.066 0.000 1.081 292 R CB 0.244 30.340 30.300 -0.340 0.000 0.940 292 R HN 0.585 nan 8.270 nan 0.000 0.413 293 K N 2.083 122.537 120.400 0.089 0.000 2.436 293 K HA -0.027 4.392 4.320 0.165 0.000 0.275 293 K C 0.102 176.866 176.600 0.273 0.000 0.999 293 K CA 0.163 56.538 56.287 0.146 0.000 0.980 293 K CB 0.866 33.416 32.500 0.083 0.000 0.919 293 K HN 0.596 nan 8.250 nan 0.000 0.484 294 S N 2.409 118.289 115.700 0.300 0.000 2.537 294 S HA -0.039 4.530 4.470 0.165 0.000 0.286 294 S C 1.024 175.740 174.600 0.193 0.000 1.299 294 S CA -0.248 58.112 58.200 0.268 0.000 1.067 294 S CB 0.634 63.953 63.200 0.198 0.000 0.864 294 S HN 0.560 nan 8.310 nan 0.000 0.494 295 Q N 3.025 122.931 119.800 0.177 0.000 2.123 295 Q HA -0.078 4.360 4.340 0.165 0.000 0.199 295 Q C 2.135 178.186 176.000 0.085 0.000 0.966 295 Q CA 1.652 57.525 55.803 0.118 0.000 0.845 295 Q CB -0.918 27.884 28.738 0.107 0.000 0.907 295 Q HN 1.023 nan 8.270 nan 0.000 0.439 296 T N -0.829 113.768 114.554 0.072 0.000 2.929 296 T HA -0.114 4.335 4.350 0.165 0.000 0.271 296 T C 1.969 176.702 174.700 0.055 0.000 1.085 296 T CA 1.674 63.803 62.100 0.048 0.000 1.125 296 T CB -0.331 68.553 68.868 0.027 0.000 0.874 296 T HN 0.482 nan 8.240 nan 0.000 0.494 297 T N -3.585 111.021 114.554 0.087 0.000 2.954 297 T HA 0.506 4.955 4.350 0.165 0.000 0.252 297 T C 1.917 176.705 174.700 0.147 0.000 0.983 297 T CA 0.668 62.829 62.100 0.101 0.000 0.941 297 T CB -0.114 68.824 68.868 0.116 0.000 1.141 297 T HN 0.837 nan 8.240 nan 0.000 0.500 298 G N 1.298 110.190 108.800 0.154 0.000 2.168 298 G HA2 -0.241 3.818 3.960 0.165 0.000 0.263 298 G HA3 -0.241 3.818 3.960 0.165 0.000 0.263 298 G C -0.165 174.865 174.900 0.217 0.000 0.977 298 G CA 0.349 45.542 45.100 0.155 0.000 0.659 298 G HN 0.675 nan 8.290 nan 0.000 0.533 299 F N 1.323 121.332 119.950 0.097 0.000 2.458 299 F HA 0.666 5.292 4.527 0.165 0.000 0.330 299 F C -2.081 173.815 175.800 0.159 0.000 1.082 299 F CA -2.708 55.365 58.000 0.121 0.000 0.995 299 F CB 1.662 40.731 39.000 0.114 0.000 1.170 299 F HN -0.139 nan 8.300 nan 0.000 0.478 300 P HA -0.022 nan 4.420 nan 0.000 0.262 300 P C 0.192 177.601 177.300 0.183 0.000 1.182 300 P CA 0.538 63.566 63.100 -0.120 0.000 0.761 300 P CB 0.574 32.120 31.700 -0.258 0.000 0.795 301 S N 3.296 119.192 115.700 0.327 0.000 2.447 301 S HA -0.044 4.525 4.470 0.165 0.000 0.233 301 S C 0.525 175.313 174.600 0.314 0.000 1.006 301 S CA 0.672 59.096 58.200 0.373 0.000 0.957 301 S CB -0.404 63.099 63.200 0.505 0.000 0.773 301 S HN 0.392 nan 8.310 nan 0.000 0.507 302 L N -0.100 121.285 121.223 0.271 0.000 2.505 302 L HA 0.662 5.100 4.340 0.165 0.000 0.259 302 L C -1.864 175.147 176.870 0.235 0.000 0.952 302 L CA -0.706 54.202 54.840 0.115 0.000 0.840 302 L CB 2.037 43.913 42.059 -0.305 0.000 1.358 302 L HN 0.201 nan 8.230 nan 0.000 0.409 303 I N 2.814 123.500 120.570 0.194 0.000 2.533 303 I HA 0.429 4.698 4.170 0.165 0.000 0.290 303 I C -0.611 175.626 176.117 0.200 0.000 1.056 303 I CA -0.498 60.945 61.300 0.239 0.000 1.057 303 I CB 2.435 40.522 38.000 0.145 0.000 1.240 303 I HN 0.509 nan 8.210 nan 0.000 0.423 304 T N 6.333 121.057 114.554 0.283 0.000 2.795 304 T HA 0.563 5.011 4.350 0.165 0.000 0.282 304 T C -0.559 174.237 174.700 0.159 0.000 0.980 304 T CA -0.232 61.980 62.100 0.186 0.000 1.012 304 T CB 1.459 70.453 68.868 0.210 0.000 0.936 304 T HN 0.290 nan 8.240 nan 0.000 0.457 305 I N 3.243 123.889 120.570 0.127 0.000 2.530 305 I HA 0.757 5.026 4.170 0.165 0.000 0.297 305 I C -1.690 174.534 176.117 0.178 0.000 1.011 305 I CA -1.172 60.211 61.300 0.137 0.000 1.107 305 I CB 1.293 39.333 38.000 0.066 0.000 1.285 305 I HN 0.602 nan 8.210 nan 0.000 0.436 306 F N 5.412 125.348 119.950 -0.023 0.000 2.585 306 F HA 0.450 5.074 4.527 0.161 0.000 0.319 306 F C -0.247 175.502 175.800 -0.085 0.000 1.165 306 F CA -0.192 57.759 58.000 -0.081 0.000 0.949 306 F CB 2.118 41.039 39.000 -0.133 0.000 1.218 306 F HN 0.394 nan 8.300 nan 0.000 0.453 307 S N 4.011 119.407 115.700 -0.507 0.000 2.601 307 S HA 0.463 5.032 4.470 0.165 0.000 0.244 307 S C 0.073 174.468 174.600 -0.342 0.000 1.001 307 S CA 0.094 58.133 58.200 -0.267 0.000 0.984 307 S CB 0.413 63.592 63.200 -0.035 0.000 0.842 307 S HN 0.668 nan 8.310 nan 0.000 0.474 308 A N 3.793 126.217 122.820 -0.660 0.000 2.394 308 A HA 0.624 5.043 4.320 0.165 0.000 0.333 308 A C -2.779 174.725 177.584 -0.135 0.000 1.397 308 A CA -1.830 49.989 52.037 -0.364 0.000 0.884 308 A CB 0.370 19.107 19.000 -0.438 0.000 1.147 308 A HN 0.106 nan 8.150 nan 0.000 0.505 309 P HA 0.071 nan 4.420 nan 0.000 0.274 309 P C 0.078 177.442 177.300 0.106 0.000 1.237 309 P CA -0.121 62.948 63.100 -0.050 0.000 0.793 309 P CB 0.378 31.998 31.700 -0.133 0.000 0.977 310 N N 0.153 118.936 118.700 0.139 0.000 2.698 310 N HA -0.270 4.569 4.740 0.165 0.000 0.258 310 N C -0.857 174.787 175.510 0.224 0.000 0.978 310 N CA 0.416 53.580 53.050 0.190 0.000 0.777 310 N CB -1.927 36.658 38.487 0.164 0.000 0.907 310 N HN 0.386 nan 8.380 nan 0.000 0.543 311 Y N 1.633 121.968 120.300 0.059 0.000 2.810 311 Y HA 0.052 4.702 4.550 0.166 0.000 0.332 311 Y C 1.524 177.372 175.900 -0.086 0.000 1.243 311 Y CA 0.993 59.042 58.100 -0.084 0.000 1.537 311 Y CB 0.103 38.400 38.460 -0.272 0.000 1.265 311 Y HN 0.330 nan 8.280 nan 0.000 0.572 312 L N 4.813 125.817 121.223 -0.364 0.000 4.429 312 L HA -0.424 4.015 4.340 0.165 0.000 0.422 312 L C 0.410 177.258 176.870 -0.036 0.000 1.149 312 L CA 0.898 55.539 54.840 -0.332 0.000 0.972 312 L CB -1.373 40.399 42.059 -0.477 0.000 2.059 312 L HN 0.775 nan 8.230 nan 0.000 0.870 313 D N -1.884 118.563 120.400 0.079 0.000 3.077 313 D HA -0.204 4.535 4.640 0.165 0.000 0.217 313 D C 1.097 177.483 176.300 0.144 0.000 1.162 313 D CA 1.390 55.485 54.000 0.158 0.000 0.943 313 D CB -1.178 39.738 40.800 0.194 0.000 1.122 313 D HN 0.638 nan 8.370 nan 0.000 0.413 314 V N -4.631 115.385 119.914 0.170 0.000 3.368 314 V HA 0.189 4.408 4.120 0.165 0.000 0.255 314 V C 1.868 178.101 176.094 0.232 0.000 1.466 314 V CA 0.043 62.446 62.300 0.173 0.000 1.095 314 V CB -0.582 31.319 31.823 0.131 0.000 0.899 314 V HN 0.180 nan 8.190 nan 0.000 0.440 315 Y N 2.143 122.481 120.300 0.063 0.000 2.421 315 Y HA 0.013 4.653 4.550 0.150 0.000 0.292 315 Y C 1.529 177.464 175.900 0.059 0.000 1.136 315 Y CA 1.205 59.349 58.100 0.073 0.000 1.255 315 Y CB -0.328 38.217 38.460 0.143 0.000 0.991 315 Y HN 0.460 nan 8.280 nan 0.000 0.552 316 N N 0.783 119.614 118.700 0.218 0.000 2.714 316 N HA -0.221 4.618 4.740 0.165 0.000 0.250 316 N C -0.985 174.598 175.510 0.122 0.000 1.117 316 N CA 0.315 53.445 53.050 0.134 0.000 0.719 316 N CB -1.289 37.245 38.487 0.079 0.000 1.081 316 N HN 0.465 nan 8.380 nan 0.000 0.557 317 N N 0.817 119.619 118.700 0.170 0.000 2.463 317 N HA 0.244 5.083 4.740 0.165 0.000 0.270 317 N C -0.228 175.317 175.510 0.060 0.000 1.205 317 N CA -0.223 52.897 53.050 0.117 0.000 0.974 317 N CB 1.241 39.828 38.487 0.167 0.000 1.197 317 N HN 0.079 nan 8.380 nan 0.000 0.504 318 K N -0.149 120.259 120.400 0.014 0.000 2.126 318 K HA 0.487 4.906 4.320 0.165 0.000 0.257 318 K C -0.154 176.373 176.600 -0.122 0.000 1.007 318 K CA -0.647 55.605 56.287 -0.060 0.000 0.928 318 K CB 0.954 33.440 32.500 -0.023 0.000 1.013 318 K HN 0.733 nan 8.250 nan 0.000 0.473 319 A N 0.634 123.216 122.820 -0.398 0.000 2.288 319 A HA 0.837 5.256 4.320 0.165 0.000 0.328 319 A C -1.097 176.254 177.584 -0.388 0.000 1.123 319 A CA -0.502 51.236 52.037 -0.497 0.000 0.861 319 A CB 1.378 19.759 19.000 -1.032 0.000 1.272 319 A HN 0.700 nan 8.150 nan 0.000 0.490 320 A N -0.782 121.969 122.820 -0.116 0.000 2.587 320 A HA 0.756 5.175 4.320 0.165 0.000 0.293 320 A C -0.546 177.137 177.584 0.165 0.000 1.087 320 A CA 0.084 52.179 52.037 0.097 0.000 0.692 320 A CB 1.040 20.134 19.000 0.158 0.000 1.291 320 A HN 2.245 nan 8.150 nan 0.000 0.407 321 V N -1.369 118.650 119.914 0.175 0.000 3.046 321 V HA 0.834 5.053 4.120 0.165 0.000 0.316 321 V C -0.756 175.330 176.094 -0.012 0.000 1.104 321 V CA -0.959 61.375 62.300 0.056 0.000 1.006 321 V CB 1.610 33.446 31.823 0.021 0.000 1.058 321 V HN 0.775 nan 8.190 nan 0.000 0.440 322 L N 2.207 123.394 121.223 -0.061 0.000 2.287 322 L HA 0.574 5.013 4.340 0.165 0.000 0.287 322 L C -0.075 176.746 176.870 -0.081 0.000 1.022 322 L CA -0.545 54.252 54.840 -0.073 0.000 0.814 322 L CB 1.550 43.555 42.059 -0.090 0.000 1.217 322 L HN 0.687 nan 8.230 nan 0.000 0.420 323 K N 4.004 124.367 120.400 -0.062 0.000 2.299 323 K HA 0.291 4.710 4.320 0.165 0.000 0.268 323 K C -1.173 175.419 176.600 -0.013 0.000 1.075 323 K CA -0.622 55.621 56.287 -0.074 0.000 0.936 323 K CB 1.235 33.679 32.500 -0.092 0.000 1.228 323 K HN 0.299 nan 8.250 nan 0.000 0.454 324 Y N 2.702 122.922 120.300 -0.133 0.000 2.320 324 Y HA 0.205 4.854 4.550 0.165 0.000 0.334 324 Y C -0.169 175.693 175.900 -0.064 0.000 1.055 324 Y CA -0.364 57.674 58.100 -0.103 0.000 1.143 324 Y CB 1.021 39.389 38.460 -0.154 0.000 1.193 324 Y HN 0.612 nan 8.280 nan 0.000 0.477 325 E N 4.199 123.942 120.200 -0.762 0.000 2.413 325 E HA 0.182 4.631 4.350 0.165 0.000 0.277 325 E C -1.335 174.864 176.600 -0.667 0.000 0.958 325 E CA -1.131 54.950 56.400 -0.532 0.000 0.779 325 E CB 1.265 30.804 29.700 -0.268 0.000 1.278 325 E HN 0.671 nan 8.360 nan 0.000 0.456 326 N N 2.114 120.590 118.700 -0.373 0.000 2.182 326 N HA -0.143 4.696 4.740 0.165 0.000 0.283 326 N C -0.562 174.821 175.510 -0.211 0.000 1.380 326 N CA 1.662 54.565 53.050 -0.244 0.000 0.874 326 N CB -0.738 37.678 38.487 -0.118 0.000 1.190 326 N HN 0.759 nan 8.380 nan 0.000 0.494 327 N N 0.031 118.622 118.700 -0.183 0.000 2.878 327 N HA -0.192 4.647 4.740 0.165 0.000 0.247 327 N C -1.641 173.842 175.510 -0.046 0.000 1.021 327 N CA 1.000 54.009 53.050 -0.068 0.000 0.873 327 N CB -0.604 37.862 38.487 -0.035 0.000 1.128 327 N HN 0.213 nan 8.380 nan 0.000 0.571 328 V N 0.626 120.452 119.914 -0.148 0.000 2.777 328 V HA 0.412 4.631 4.120 0.165 0.000 0.306 328 V C -0.396 175.688 176.094 -0.017 0.000 1.112 328 V CA -0.629 61.645 62.300 -0.044 0.000 0.917 328 V CB 1.849 33.634 31.823 -0.063 0.000 1.018 328 V HN 0.204 nan 8.190 nan 0.000 0.426 329 M N 4.003 123.705 119.600 0.169 0.000 2.055 329 M HA 0.513 5.092 4.480 0.165 0.000 0.346 329 M C -0.483 175.854 176.300 0.063 0.000 1.074 329 M CA 0.150 55.580 55.300 0.217 0.000 1.009 329 M CB 0.186 32.992 32.600 0.343 0.000 1.423 329 M HN 0.715 nan 8.290 nan 0.000 0.410 330 N N 4.757 123.461 118.700 0.007 0.000 2.414 330 N HA 0.413 5.251 4.740 0.165 0.000 0.256 330 N C -1.263 174.208 175.510 -0.065 0.000 1.029 330 N CA -0.382 52.647 53.050 -0.036 0.000 0.948 330 N CB 0.781 39.244 38.487 -0.041 0.000 1.102 330 N HN 0.706 nan 8.380 nan 0.000 0.496 331 I N 3.660 124.158 120.570 -0.121 0.000 2.325 331 I HA 0.274 4.543 4.170 0.165 0.000 0.291 331 I C 0.154 176.208 176.117 -0.104 0.000 1.019 331 I CA -0.561 60.633 61.300 -0.177 0.000 1.302 331 I CB 0.706 38.445 38.000 -0.434 0.000 1.401 331 I HN 0.323 nan 8.210 nan 0.000 0.485 332 R N 6.493 126.978 120.500 -0.024 0.000 2.310 332 R HA 0.422 4.860 4.340 0.165 0.000 0.324 332 R C -0.769 175.620 176.300 0.150 0.000 0.955 332 R CA -0.703 55.426 56.100 0.047 0.000 0.830 332 R CB 1.598 31.925 30.300 0.045 0.000 1.154 332 R HN 0.624 nan 8.270 nan 0.000 0.458 333 Q N 2.282 122.169 119.800 0.145 0.000 2.227 333 Q HA 0.550 4.988 4.340 0.165 0.000 0.245 333 Q C -0.530 175.642 176.000 0.288 0.000 0.926 333 Q CA -0.419 55.486 55.803 0.171 0.000 0.895 333 Q CB 1.309 30.120 28.738 0.120 0.000 1.230 333 Q HN 0.493 nan 8.270 nan 0.000 0.450 334 F N -1.796 118.186 119.950 0.053 0.000 2.686 334 F HA 0.571 5.198 4.527 0.166 0.000 0.311 334 F C -1.041 174.796 175.800 0.061 0.000 1.128 334 F CA -1.272 56.757 58.000 0.048 0.000 0.946 334 F CB 1.144 40.164 39.000 0.034 0.000 1.336 334 F HN 0.277 nan 8.300 nan 0.000 0.457 335 N N 0.273 119.084 118.700 0.185 0.000 2.502 335 N HA 0.483 5.322 4.740 0.165 0.000 0.280 335 N C -0.711 174.901 175.510 0.171 0.000 1.223 335 N CA -0.207 52.901 53.050 0.097 0.000 0.966 335 N CB 1.735 40.288 38.487 0.109 0.000 1.203 335 N HN 1.017 nan 8.380 nan 0.000 0.565 336 C N -0.868 118.510 119.300 0.130 0.000 2.649 336 C HA 0.668 5.227 4.460 0.165 0.000 0.377 336 C C 0.734 175.833 174.990 0.182 0.000 1.321 336 C CA -0.586 58.538 59.018 0.176 0.000 2.368 336 C CB -0.094 27.745 27.740 0.165 0.000 2.597 336 C HN 0.499 nan 8.230 nan 0.000 0.678 337 S N 1.421 117.245 115.700 0.207 0.000 2.638 337 S HA 0.719 5.287 4.470 0.165 0.000 0.302 337 S C -2.635 172.054 174.600 0.148 0.000 1.096 337 S CA -0.391 57.910 58.200 0.168 0.000 0.953 337 S CB 1.341 64.657 63.200 0.192 0.000 1.107 337 S HN 0.781 nan 8.310 nan 0.000 0.503 338 P HA 0.324 nan 4.420 nan 0.000 0.268 338 P C -0.993 176.232 177.300 -0.125 0.000 1.208 338 P CA 0.128 63.189 63.100 -0.064 0.000 0.777 338 P CB 0.203 31.853 31.700 -0.083 0.000 0.875 339 H N -1.300 117.656 119.070 -0.190 0.000 3.016 339 H HA 0.684 5.338 4.556 0.164 0.000 0.362 339 H C -2.853 172.343 175.328 -0.221 0.000 1.233 339 H CA -2.445 53.303 56.048 -0.501 0.000 1.124 339 H CB -0.574 29.088 29.762 -0.166 0.000 1.850 339 H HN 0.131 nan 8.280 nan 0.000 0.549 340 P HA 0.059 nan 4.420 nan 0.000 0.270 340 P C -1.207 176.329 177.300 0.393 0.000 1.223 340 P CA -0.221 62.953 63.100 0.123 0.000 0.785 340 P CB 0.321 32.111 31.700 0.150 0.000 0.923 341 Y N 0.778 121.101 120.300 0.039 0.000 2.310 341 Y HA 0.475 5.125 4.550 0.166 0.000 0.326 341 Y C -0.868 174.963 175.900 -0.115 0.000 1.151 341 Y CA -0.020 58.092 58.100 0.021 0.000 1.195 341 Y CB 0.730 39.137 38.460 -0.089 0.000 1.210 341 Y HN 0.403 nan 8.280 nan 0.000 0.483 342 W N 6.483 127.297 121.300 -0.811 0.000 2.998 342 W HA 0.537 5.298 4.660 0.168 0.000 0.335 342 W C -1.387 174.418 176.519 -1.190 0.000 1.110 342 W CA -0.807 56.041 57.345 -0.827 0.000 1.230 342 W CB 1.462 30.362 29.460 -0.933 0.000 1.405 342 W HN 0.357 nan 8.180 nan 0.000 0.493 343 L N 4.527 125.429 121.223 -0.535 0.000 2.467 343 L HA 0.227 4.665 4.340 0.165 0.000 0.270 343 L C -1.713 174.749 176.870 -0.680 0.000 1.205 343 L CA -1.592 52.877 54.840 -0.619 0.000 0.828 343 L CB -0.016 41.658 42.059 -0.642 0.000 1.101 343 L HN 0.040 nan 8.230 nan 0.000 0.479 344 P HA -0.061 nan 4.420 nan 0.000 0.264 344 P C -0.193 176.852 177.300 -0.425 0.000 1.179 344 P CA 0.409 63.238 63.100 -0.452 0.000 0.763 344 P CB 0.193 31.777 31.700 -0.194 0.000 0.806 345 N N 1.264 119.706 118.700 -0.429 0.000 2.708 345 N HA -0.234 4.604 4.740 0.165 0.000 0.251 345 N C -0.445 174.998 175.510 -0.112 0.000 1.123 345 N CA 0.825 53.762 53.050 -0.189 0.000 0.739 345 N CB -1.975 36.474 38.487 -0.064 0.000 1.113 345 N HN 0.445 nan 8.380 nan 0.000 0.561 346 F N -3.777 115.908 119.950 -0.441 0.000 3.093 346 F HA -0.332 4.293 4.527 0.163 0.000 0.287 346 F C 0.998 176.758 175.800 -0.067 0.000 0.882 346 F CA 0.943 58.700 58.000 -0.405 0.000 1.063 346 F CB -1.901 36.705 39.000 -0.657 0.000 1.097 346 F HN 0.306 nan 8.300 nan 0.000 0.604 347 M N 1.961 121.562 119.600 0.002 0.000 2.245 347 M HA 0.174 4.752 4.480 0.165 0.000 0.344 347 M C 0.763 177.099 176.300 0.061 0.000 1.170 347 M CA 0.032 55.351 55.300 0.031 0.000 1.135 347 M CB 0.458 33.036 32.600 -0.036 0.000 1.574 347 M HN 0.271 nan 8.290 nan 0.000 0.452 348 D N 2.411 122.872 120.400 0.101 0.000 2.344 348 D HA 0.169 4.908 4.640 0.165 0.000 0.244 348 D C 1.014 177.344 176.300 0.050 0.000 1.134 348 D CA -0.551 53.490 54.000 0.068 0.000 0.930 348 D CB 0.746 41.618 40.800 0.119 0.000 1.175 348 D HN 0.451 nan 8.370 nan 0.000 0.437 349 V N -1.160 118.713 119.914 -0.070 0.000 2.759 349 V HA -0.115 4.103 4.120 0.165 0.000 0.256 349 V C 1.592 177.708 176.094 0.038 0.000 1.080 349 V CA 0.968 63.272 62.300 0.006 0.000 1.101 349 V CB -1.251 30.504 31.823 -0.113 0.000 0.698 349 V HN 0.512 nan 8.190 nan 0.000 0.477 350 F N 1.893 121.936 119.950 0.154 0.000 2.098 350 F HA -0.008 4.617 4.527 0.165 0.000 0.294 350 F C 2.766 178.648 175.800 0.137 0.000 1.107 350 F CA 1.866 59.940 58.000 0.123 0.000 1.234 350 F CB -1.603 37.447 39.000 0.084 0.000 1.002 350 F HN 0.075 nan 8.300 nan 0.000 0.472 351 T N -0.770 113.982 114.554 0.328 0.000 2.720 351 T HA -0.272 4.176 4.350 0.165 0.000 0.268 351 T C 1.632 176.494 174.700 0.270 0.000 1.037 351 T CA 1.631 63.877 62.100 0.244 0.000 1.144 351 T CB -0.691 68.295 68.868 0.198 0.000 0.864 351 T HN 0.428 nan 8.240 nan 0.000 0.444 352 W N 2.312 123.648 121.300 0.061 0.000 2.358 352 W HA -0.143 4.614 4.660 0.162 0.000 0.303 352 W C 2.694 179.239 176.519 0.044 0.000 1.208 352 W CA 1.487 58.850 57.345 0.030 0.000 1.274 352 W CB -0.554 28.903 29.460 -0.005 0.000 1.138 352 W HN 0.342 nan 8.180 nan 0.000 0.515 353 S N -1.466 114.299 115.700 0.108 0.000 2.483 353 S HA -0.029 4.540 4.470 0.165 0.000 0.221 353 S C 1.762 176.419 174.600 0.095 0.000 1.030 353 S CA 0.551 58.722 58.200 -0.048 0.000 0.925 353 S CB -0.647 62.554 63.200 0.001 0.000 0.795 353 S HN 0.111 nan 8.310 nan 0.000 0.511 354 L N 2.867 124.178 121.223 0.147 0.000 2.012 354 L HA 0.119 4.558 4.340 0.165 0.000 0.210 354 L C -1.041 175.886 176.870 0.096 0.000 1.073 354 L CA 1.696 56.617 54.840 0.135 0.000 0.748 354 L CB -1.205 40.941 42.059 0.145 0.000 0.891 354 L HN 0.183 nan 8.230 nan 0.000 0.431 355 P HA -0.228 nan 4.420 nan 0.000 0.216 355 P C 1.595 178.945 177.300 0.083 0.000 1.150 355 P CA 1.454 64.597 63.100 0.071 0.000 0.837 355 P CB -0.161 31.582 31.700 0.071 0.000 0.786 356 F N -0.372 119.538 119.950 -0.067 0.000 2.206 356 F HA -0.106 4.520 4.527 0.166 0.000 0.298 356 F C 1.925 177.688 175.800 -0.061 0.000 1.090 356 F CA 0.957 58.906 58.000 -0.085 0.000 1.323 356 F CB -0.684 38.226 39.000 -0.150 0.000 1.028 356 F HN -0.317 nan 8.300 nan 0.000 0.492 357 V N 0.625 120.569 119.914 0.049 0.000 2.261 357 V HA -0.246 3.973 4.120 0.165 0.000 0.246 357 V C 2.794 178.822 176.094 -0.109 0.000 1.047 357 V CA 2.099 64.375 62.300 -0.040 0.000 1.015 357 V CB -1.589 30.268 31.823 0.058 0.000 0.642 357 V HN 0.527 nan 8.190 nan 0.000 0.446 358 G N 0.588 109.356 108.800 -0.054 0.000 2.491 358 G HA2 -0.343 3.715 3.960 0.165 0.000 0.218 358 G HA3 -0.343 3.715 3.960 0.165 0.000 0.218 358 G C 1.410 176.250 174.900 -0.101 0.000 1.180 358 G CA 1.260 46.325 45.100 -0.058 0.000 0.774 358 G HN 0.742 nan 8.290 nan 0.000 0.562 359 E N -0.152 119.968 120.200 -0.134 0.000 2.106 359 E HA -0.092 4.357 4.350 0.165 0.000 0.192 359 E C 2.177 178.642 176.600 -0.225 0.000 0.984 359 E CA 0.969 57.277 56.400 -0.154 0.000 0.806 359 E CB -0.119 29.505 29.700 -0.127 0.000 0.750 359 E HN 0.166 nan 8.360 nan 0.000 0.458 360 K N 1.001 121.179 120.400 -0.371 0.000 2.155 360 K HA -0.047 4.371 4.320 0.165 0.000 0.203 360 K C 2.441 178.916 176.600 -0.208 0.000 1.052 360 K CA 1.307 57.370 56.287 -0.373 0.000 0.948 360 K CB -0.247 31.882 32.500 -0.619 0.000 0.728 360 K HN 0.364 nan 8.250 nan 0.000 0.448 361 V N -1.250 118.567 119.914 -0.160 0.000 2.323 361 V HA -0.149 4.070 4.120 0.165 0.000 0.244 361 V C 2.012 178.058 176.094 -0.079 0.000 1.041 361 V CA 1.914 64.156 62.300 -0.097 0.000 1.025 361 V CB -1.398 30.384 31.823 -0.068 0.000 0.656 361 V HN 0.064 nan 8.190 nan 0.000 0.451 362 T N 0.379 114.885 114.554 -0.080 0.000 2.684 362 T HA -0.242 4.207 4.350 0.165 0.000 0.267 362 T C 1.867 176.530 174.700 -0.063 0.000 1.036 362 T CA 2.228 64.290 62.100 -0.062 0.000 1.148 362 T CB -0.423 68.411 68.868 -0.057 0.000 0.863 362 T HN 0.766 nan 8.240 nan 0.000 0.436 363 E N 0.639 120.790 120.200 -0.082 0.000 2.110 363 E HA -0.175 4.274 4.350 0.165 0.000 0.193 363 E C 2.223 178.786 176.600 -0.062 0.000 0.988 363 E CA 1.048 57.405 56.400 -0.073 0.000 0.804 363 E CB -0.221 29.424 29.700 -0.093 0.000 0.745 363 E HN 0.535 nan 8.360 nan 0.000 0.458 364 M N 0.539 120.098 119.600 -0.069 0.000 2.065 364 M HA -0.208 4.370 4.480 0.165 0.000 0.259 364 M C 2.068 178.344 176.300 -0.040 0.000 1.069 364 M CA 1.588 56.857 55.300 -0.053 0.000 1.110 364 M CB -0.119 32.448 32.600 -0.054 0.000 1.328 364 M HN 0.167 nan 8.290 nan 0.000 0.405 365 L N -0.167 121.032 121.223 -0.040 0.000 2.083 365 L HA -0.176 4.262 4.340 0.165 0.000 0.209 365 L C 2.431 179.284 176.870 -0.027 0.000 1.083 365 L CA 0.868 55.689 54.840 -0.031 0.000 0.752 365 L CB -0.861 41.181 42.059 -0.029 0.000 0.899 365 L HN 0.267 nan 8.230 nan 0.000 0.433 366 V N 0.195 120.091 119.914 -0.031 0.000 2.295 366 V HA -0.273 3.946 4.120 0.165 0.000 0.246 366 V C 2.236 178.317 176.094 -0.023 0.000 1.049 366 V CA 1.852 64.136 62.300 -0.026 0.000 1.024 366 V CB -0.633 31.173 31.823 -0.028 0.000 0.648 366 V HN 0.509 nan 8.190 nan 0.000 0.447 367 N N -0.005 118.680 118.700 -0.026 0.000 2.188 367 N HA -0.097 4.742 4.740 0.165 0.000 0.184 367 N C 1.787 177.286 175.510 -0.019 0.000 1.018 367 N CA 1.198 54.235 53.050 -0.022 0.000 0.858 367 N CB -0.355 38.117 38.487 -0.024 0.000 0.989 367 N HN 0.349 nan 8.380 nan 0.000 0.426 368 V N 1.917 121.819 119.914 -0.020 0.000 2.261 368 V HA -0.148 4.070 4.120 0.165 0.000 0.246 368 V C 2.348 178.434 176.094 -0.014 0.000 1.047 368 V CA 1.207 63.497 62.300 -0.017 0.000 1.015 368 V CB -0.465 31.348 31.823 -0.017 0.000 0.642 368 V HN 0.242 nan 8.190 nan 0.000 0.446 369 L N -0.430 120.784 121.223 -0.015 0.000 2.275 369 L HA -0.072 4.366 4.340 0.165 0.000 0.215 369 L C 1.226 178.089 176.870 -0.012 0.000 1.119 369 L CA 0.894 55.726 54.840 -0.013 0.000 0.790 369 L CB -0.637 41.413 42.059 -0.014 0.000 0.919 369 L HN 0.459 nan 8.230 nan 0.000 0.443 370 N N 0.000 118.692 118.700 -0.013 0.000 1.763 370 N HA 0.000 4.839 4.740 0.165 0.000 0.220 370 N CA 0.000 53.043 53.050 -0.011 0.000 0.885 370 N CB 0.000 38.480 38.487 -0.012 0.000 1.341 370 N HN 0.000 nan 8.380 nan 0.000 0.667