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 3odh_1_F DATA FIRST_RESID 1 DATA SEQUENCE MKIKRIEVLI NNGSVPGIPM ILNEIQDAIK TVSWPEGNNS FVINPVRKGN DATA SEQUENCE GVKPIKNSCM RHLHQKGWAL EHPVRIKAEM RPGPLDAVKM IGGKAFALEW DATA SEQUENCE ETGNISSSHR AINKMVMGML ERVIIGGVLI LPSRDMYNYL TDRVGNFREL DATA SEQUENCE EPYFSVWRQF NLKDAYLAIV EIEHDSVDAQ VSLIPKGTDG RAIR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.320 176.300 0.033 0.000 1.140 1 M CA 0.000 55.358 55.300 0.097 0.000 0.988 1 M CB 0.000 32.628 32.600 0.047 0.000 1.302 2 K N 3.841 124.234 120.400 -0.012 0.000 2.174 2 K HA 0.683 5.003 4.320 0.000 0.000 0.275 2 K C -0.999 175.547 176.600 -0.091 0.000 1.015 2 K CA -0.438 55.821 56.287 -0.046 0.000 0.933 2 K CB 0.888 33.345 32.500 -0.072 0.000 1.025 2 K HN 0.690 nan 8.250 nan 0.000 0.463 3 I N 4.004 124.521 120.570 -0.088 0.000 2.336 3 I HA 0.126 4.296 4.170 0.000 0.000 0.292 3 I C 0.950 176.994 176.117 -0.121 0.000 0.991 3 I CA -0.306 60.923 61.300 -0.118 0.000 1.227 3 I CB 1.479 39.421 38.000 -0.097 0.000 1.366 3 I HN 0.586 nan 8.210 nan 0.000 0.466 4 K N 5.780 126.081 120.400 -0.164 0.000 2.190 4 K HA 0.234 4.554 4.320 0.000 0.000 0.202 4 K C 0.147 176.639 176.600 -0.179 0.000 1.045 4 K CA 0.432 56.618 56.287 -0.169 0.000 0.976 4 K CB 0.449 32.824 32.500 -0.208 0.000 0.849 4 K HN 0.596 nan 8.250 nan 0.000 0.468 5 R N 0.572 120.930 120.500 -0.237 0.000 2.629 5 R HA 0.442 4.782 4.340 0.000 0.000 0.266 5 R C -1.294 174.900 176.300 -0.177 0.000 1.051 5 R CA -0.618 55.356 56.100 -0.210 0.000 0.895 5 R CB 1.017 31.160 30.300 -0.262 0.000 1.246 5 R HN -0.087 nan 8.270 nan 0.000 0.459 6 I N 1.399 121.929 120.570 -0.068 0.000 2.389 6 I HA 0.239 4.409 4.170 0.000 0.000 0.288 6 I C -0.535 175.605 176.117 0.038 0.000 0.999 6 I CA -0.864 60.434 61.300 -0.002 0.000 1.129 6 I CB 2.036 40.049 38.000 0.023 0.000 1.288 6 I HN 0.624 nan 8.210 nan 0.000 0.444 7 E N 6.256 126.500 120.200 0.073 0.000 2.081 7 E HA 0.288 4.638 4.350 0.000 0.000 0.276 7 E C -1.162 175.354 176.600 -0.140 0.000 0.950 7 E CA -0.487 55.918 56.400 0.009 0.000 0.776 7 E CB 1.233 30.948 29.700 0.024 0.000 1.094 7 E HN 0.338 nan 8.360 nan 0.000 0.402 8 V N 7.685 127.529 119.914 -0.117 0.000 2.356 8 V HA 0.082 4.203 4.120 0.000 0.000 0.258 8 V C 1.208 177.172 176.094 -0.217 0.000 1.065 8 V CA 0.037 62.217 62.300 -0.199 0.000 0.935 8 V CB 0.349 32.106 31.823 -0.109 0.000 1.061 8 V HN 0.831 nan 8.190 nan 0.000 0.484 9 L N 4.983 126.034 121.223 -0.288 0.000 2.162 9 L HA 0.282 4.622 4.340 0.000 0.000 0.205 9 L C 0.428 177.224 176.870 -0.123 0.000 1.086 9 L CA 1.262 55.984 54.840 -0.196 0.000 0.778 9 L CB 0.166 42.104 42.059 -0.201 0.000 0.928 9 L HN 0.447 nan 8.230 nan 0.000 0.446 10 I N -0.651 119.796 120.570 -0.205 0.000 2.607 10 I HA 0.281 4.451 4.170 0.000 0.000 0.290 10 I C -1.063 174.934 176.117 -0.200 0.000 1.129 10 I CA -0.500 60.722 61.300 -0.131 0.000 1.042 10 I CB 2.116 40.068 38.000 -0.080 0.000 1.242 10 I HN -0.107 nan 8.210 nan 0.000 0.421 11 N N 4.773 123.438 118.700 -0.057 0.000 2.793 11 N HA 0.297 5.037 4.740 0.000 0.000 0.251 11 N C -1.935 173.620 175.510 0.075 0.000 1.308 11 N CA -0.482 52.600 53.050 0.053 0.000 0.781 11 N CB 0.766 39.308 38.487 0.091 0.000 1.439 11 N HN 0.469 nan 8.380 nan 0.000 0.562 12 N N 0.210 118.958 118.700 0.081 0.000 2.321 12 N HA 0.437 5.178 4.740 0.000 0.000 0.299 12 N C 0.140 175.695 175.510 0.075 0.000 1.048 12 N CA -0.486 52.604 53.050 0.066 0.000 0.836 12 N CB 1.899 40.416 38.487 0.051 0.000 1.269 12 N HN 0.451 nan 8.380 nan 0.000 0.486 13 G N -0.248 108.589 108.800 0.061 0.000 2.985 13 G HA2 0.417 4.377 3.960 0.000 0.000 0.282 13 G HA3 0.417 4.377 3.960 0.000 0.000 0.282 13 G C 0.050 174.980 174.900 0.051 0.000 0.791 13 G CA -0.192 44.944 45.100 0.060 0.000 1.934 13 G HN 0.654 nan 8.290 nan 0.000 0.563 14 S N 0.343 116.080 115.700 0.061 0.000 2.359 14 S HA 0.549 5.019 4.470 0.000 0.000 0.148 14 S C 0.645 175.274 174.600 0.049 0.000 1.610 14 S CA 0.139 58.368 58.200 0.048 0.000 1.274 14 S CB 0.385 63.614 63.200 0.048 0.000 1.380 14 S HN 1.140 nan 8.310 nan 0.000 0.380 15 V N 0.827 120.761 119.914 0.033 0.000 3.416 15 V HA 0.634 4.754 4.120 0.000 0.000 0.334 15 V C -0.607 175.484 176.094 -0.004 0.000 1.271 15 V CA -0.422 61.884 62.300 0.011 0.000 1.274 15 V CB -0.452 31.370 31.823 -0.002 0.000 1.153 15 V HN 0.481 nan 8.190 nan 0.000 0.433 16 P HA 0.401 nan 4.420 nan 0.000 0.238 16 P C 1.161 178.449 177.300 -0.021 0.000 1.434 16 P CA 1.241 64.336 63.100 -0.008 0.000 1.292 16 P CB -1.088 30.611 31.700 -0.002 0.000 1.804 17 G N 0.817 109.593 108.800 -0.040 0.000 2.296 17 G HA2 -0.200 3.760 3.960 0.000 0.000 0.188 17 G HA3 -0.200 3.760 3.960 0.000 0.000 0.188 17 G C 1.145 175.978 174.900 -0.112 0.000 1.000 17 G CA 0.475 45.532 45.100 -0.073 0.000 0.672 17 G HN 0.462 nan 8.290 nan 0.000 0.483 18 I N 1.652 122.161 120.570 -0.102 0.000 2.252 18 I HA 0.009 4.179 4.170 0.000 0.000 0.245 18 I C 0.160 176.152 176.117 -0.208 0.000 1.102 18 I CA 1.530 62.719 61.300 -0.185 0.000 1.385 18 I CB -0.486 37.410 38.000 -0.174 0.000 1.064 18 I HN 0.155 nan 8.210 nan 0.000 0.414 19 P HA -0.198 nan 4.420 nan 0.000 0.216 19 P C 1.906 179.145 177.300 -0.102 0.000 1.153 19 P CA 1.458 64.492 63.100 -0.108 0.000 0.848 19 P CB -0.076 31.586 31.700 -0.064 0.000 0.787 20 M N -1.101 118.444 119.600 -0.093 0.000 2.080 20 M HA -0.170 4.310 4.480 0.000 0.000 0.260 20 M C 1.952 178.207 176.300 -0.076 0.000 1.068 20 M CA 1.993 57.251 55.300 -0.071 0.000 1.109 20 M CB -0.749 31.813 32.600 -0.063 0.000 1.342 20 M HN -0.195 nan 8.290 nan 0.000 0.405 21 I N 0.550 121.031 120.570 -0.149 0.000 2.194 21 I HA -0.349 3.821 4.170 0.000 0.000 0.246 21 I C 2.286 178.322 176.117 -0.136 0.000 1.093 21 I CA 1.417 62.617 61.300 -0.167 0.000 1.355 21 I CB -0.396 37.291 38.000 -0.521 0.000 1.046 21 I HN 0.441 nan 8.210 nan 0.000 0.413 22 L N 0.081 121.190 121.223 -0.190 0.000 2.093 22 L HA -0.230 4.110 4.340 0.000 0.000 0.208 22 L C 2.282 179.112 176.870 -0.066 0.000 1.085 22 L CA 1.613 56.378 54.840 -0.124 0.000 0.755 22 L CB -0.823 41.161 42.059 -0.125 0.000 0.904 22 L HN 0.357 nan 8.230 nan 0.000 0.435 23 N N 0.368 119.034 118.700 -0.057 0.000 2.069 23 N HA -0.229 4.511 4.740 0.000 0.000 0.191 23 N C 1.734 177.228 175.510 -0.027 0.000 1.031 23 N CA 1.552 54.581 53.050 -0.035 0.000 0.852 23 N CB 0.070 38.540 38.487 -0.028 0.000 1.018 23 N HN 0.290 nan 8.380 nan 0.000 0.423 24 E N -0.081 120.115 120.200 -0.007 0.000 2.051 24 E HA -0.166 4.184 4.350 0.000 0.000 0.192 24 E C 2.105 178.657 176.600 -0.080 0.000 0.991 24 E CA 1.292 57.694 56.400 0.004 0.000 0.799 24 E CB -0.179 29.603 29.700 0.137 0.000 0.748 24 E HN 0.472 nan 8.360 nan 0.000 0.449 25 I N 1.330 121.829 120.570 -0.119 0.000 2.151 25 I HA -0.353 3.817 4.170 0.000 0.000 0.243 25 I C 2.625 178.692 176.117 -0.085 0.000 1.080 25 I CA 1.439 62.641 61.300 -0.164 0.000 1.339 25 I CB -0.328 37.597 38.000 -0.124 0.000 1.039 25 I HN 0.148 nan 8.210 nan 0.000 0.409 26 Q N 0.290 120.055 119.800 -0.059 0.000 2.084 26 Q HA -0.225 4.115 4.340 0.000 0.000 0.202 26 Q C 1.860 177.837 176.000 -0.038 0.000 0.978 26 Q CA 1.583 57.359 55.803 -0.045 0.000 0.844 26 Q CB -0.151 28.565 28.738 -0.037 0.000 0.898 26 Q HN 0.511 nan 8.270 nan 0.000 0.426 27 D N 0.470 120.845 120.400 -0.043 0.000 2.097 27 D HA -0.123 4.517 4.640 0.000 0.000 0.195 27 D C 1.786 178.048 176.300 -0.064 0.000 0.989 27 D CA 1.355 55.325 54.000 -0.050 0.000 0.827 27 D CB -0.232 40.538 40.800 -0.051 0.000 0.966 27 D HN 0.240 nan 8.370 nan 0.000 0.456 28 A N 0.716 123.503 122.820 -0.055 0.000 1.933 28 A HA -0.143 4.177 4.320 0.000 0.000 0.218 28 A C 2.385 180.001 177.584 0.053 0.000 1.175 28 A CA 0.901 52.920 52.037 -0.029 0.000 0.628 28 A CB -0.729 18.247 19.000 -0.040 0.000 0.814 28 A HN 0.196 nan 8.150 nan 0.000 0.444 29 I N -0.589 120.029 120.570 0.081 0.000 2.226 29 I HA -0.268 3.903 4.170 0.000 0.000 0.245 29 I C 2.355 178.549 176.117 0.127 0.000 1.100 29 I CA 1.583 62.990 61.300 0.178 0.000 1.374 29 I CB -0.221 37.803 38.000 0.039 0.000 1.057 29 I HN 0.266 nan 8.210 nan 0.000 0.413 30 K N 0.145 120.570 120.400 0.042 0.000 2.283 30 K HA -0.130 4.191 4.320 0.000 0.000 0.202 30 K C 1.983 178.601 176.600 0.030 0.000 1.048 30 K CA 1.726 58.031 56.287 0.030 0.000 0.948 30 K CB -0.246 32.252 32.500 -0.003 0.000 0.742 30 K HN 0.498 nan 8.250 nan 0.000 0.458 31 T N -1.523 113.023 114.554 -0.013 0.000 3.035 31 T HA -0.005 4.346 4.350 0.000 0.000 0.268 31 T C 0.818 175.574 174.700 0.094 0.000 1.109 31 T CA 0.050 62.121 62.100 -0.049 0.000 1.119 31 T CB -0.226 68.451 68.868 -0.319 0.000 0.900 31 T HN -0.202 nan 8.240 nan 0.000 0.503 32 V N 2.537 122.549 119.914 0.164 0.000 2.479 32 V HA 0.393 4.513 4.120 0.000 0.000 0.281 32 V C 0.271 176.623 176.094 0.431 0.000 1.031 32 V CA -0.267 62.188 62.300 0.259 0.000 1.038 32 V CB 0.526 32.490 31.823 0.234 0.000 0.981 32 V HN 0.466 nan 8.190 nan 0.000 0.478 33 S N 4.344 120.320 115.700 0.460 0.000 2.632 33 S HA 0.743 5.213 4.470 0.000 0.000 0.289 33 S C -1.253 173.523 174.600 0.293 0.000 1.115 33 S CA -0.646 57.785 58.200 0.384 0.000 0.889 33 S CB 2.513 65.813 63.200 0.167 0.000 1.116 33 S HN 0.828 nan 8.310 nan 0.000 0.486 34 W N 1.850 122.988 121.300 -0.270 0.000 3.479 34 W HA 0.346 5.006 4.660 0.000 0.000 0.304 34 W C -3.524 172.814 176.519 -0.303 0.000 1.243 34 W CA -1.744 55.321 57.345 -0.465 0.000 1.202 34 W CB 1.327 30.099 29.460 -1.147 0.000 1.346 34 W HN 0.411 nan 8.180 nan 0.000 0.539 35 P HA 0.149 nan 4.420 nan 0.000 0.271 35 P C -0.167 176.657 177.300 -0.793 0.000 1.244 35 P CA 0.493 62.648 63.100 -1.574 0.000 0.793 35 P CB 0.301 31.382 31.700 -1.031 0.000 0.984 36 E N 0.195 119.944 120.200 -0.752 0.000 2.437 36 E HA 0.337 4.687 4.350 0.000 0.000 0.263 36 E C 1.413 177.875 176.600 -0.230 0.000 1.030 36 E CA 0.282 56.494 56.400 -0.313 0.000 0.934 36 E CB -1.202 28.366 29.700 -0.221 0.000 0.943 36 E HN 0.872 nan 8.360 nan 0.000 0.444 37 G N 1.356 110.084 108.800 -0.120 0.000 2.284 37 G HA2 -0.301 3.659 3.960 0.000 0.000 0.247 37 G HA3 -0.301 3.659 3.960 0.000 0.000 0.247 37 G C 0.771 175.625 174.900 -0.077 0.000 1.012 37 G CA 0.617 45.663 45.100 -0.088 0.000 0.618 37 G HN 1.009 nan 8.290 nan 0.000 0.521 38 N N 1.254 119.891 118.700 -0.105 0.000 2.347 38 N HA 0.367 5.107 4.740 0.000 0.000 0.253 38 N C 1.307 176.809 175.510 -0.014 0.000 1.274 38 N CA 0.259 53.266 53.050 -0.072 0.000 0.941 38 N CB 0.380 38.800 38.487 -0.110 0.000 1.200 38 N HN 0.384 nan 8.380 nan 0.000 0.514 39 N N -1.662 117.041 118.700 0.006 0.000 2.184 39 N HA 0.076 4.816 4.740 0.000 0.000 0.206 39 N C -0.956 174.591 175.510 0.061 0.000 1.151 39 N CA -0.308 52.761 53.050 0.031 0.000 0.878 39 N CB -0.144 38.354 38.487 0.018 0.000 1.014 39 N HN 0.383 nan 8.380 nan 0.000 0.512 40 S N -1.238 114.509 115.700 0.079 0.000 2.685 40 S HA 0.565 5.035 4.470 0.000 0.000 0.282 40 S C -1.297 173.427 174.600 0.206 0.000 1.159 40 S CA -0.958 57.327 58.200 0.143 0.000 0.833 40 S CB 0.931 64.206 63.200 0.125 0.000 1.151 40 S HN 0.021 nan 8.310 nan 0.000 0.485 41 F N 1.879 121.923 119.950 0.157 0.000 2.335 41 F HA 0.606 5.133 4.527 0.000 0.000 0.365 41 F C -0.788 175.149 175.800 0.228 0.000 1.122 41 F CA -0.480 57.658 58.000 0.230 0.000 1.151 41 F CB 0.635 39.777 39.000 0.236 0.000 1.282 41 F HN 0.437 nan 8.300 nan 0.000 0.513 42 V N 8.178 128.134 119.914 0.070 0.000 2.347 42 V HA 0.361 4.481 4.120 0.000 0.000 0.280 42 V C -0.112 175.997 176.094 0.025 0.000 1.021 42 V CA -0.787 61.566 62.300 0.089 0.000 0.847 42 V CB 1.491 33.343 31.823 0.049 0.000 0.990 42 V HN 0.635 nan 8.190 nan 0.000 0.444 43 I N 4.329 124.895 120.570 -0.006 0.000 2.441 43 I HA 0.478 4.648 4.170 0.000 0.000 0.295 43 I C 0.139 176.126 176.117 -0.216 0.000 0.994 43 I CA -0.566 60.655 61.300 -0.131 0.000 1.144 43 I CB 1.594 39.534 38.000 -0.100 0.000 1.314 43 I HN 0.585 nan 8.210 nan 0.000 0.445 44 N N 9.048 127.633 118.700 -0.191 0.000 2.416 44 N HA 0.178 4.918 4.740 0.000 0.000 0.265 44 N C -2.183 173.072 175.510 -0.425 0.000 1.195 44 N CA -1.762 51.160 53.050 -0.215 0.000 0.943 44 N CB 0.839 39.263 38.487 -0.105 0.000 1.115 44 N HN 0.300 nan 8.380 nan 0.000 0.481 45 P HA 0.037 nan 4.420 nan 0.000 0.225 45 P C -0.530 176.477 177.300 -0.489 0.000 1.768 45 P CA -0.106 62.287 63.100 -1.179 0.000 0.943 45 P CB -0.161 30.970 31.700 -0.948 0.000 1.936 46 V N 2.124 121.901 119.914 -0.229 0.000 2.461 46 V HA 0.177 4.297 4.120 0.000 0.000 0.275 46 V C 1.176 177.349 176.094 0.132 0.000 1.047 46 V CA -0.606 61.680 62.300 -0.022 0.000 0.955 46 V CB 0.578 32.383 31.823 -0.030 0.000 0.988 46 V HN 0.205 nan 8.190 nan 0.000 0.471 47 R N 4.861 125.455 120.500 0.158 0.000 2.458 47 R HA 0.087 4.427 4.340 0.000 0.000 0.303 47 R C 0.648 176.977 176.300 0.048 0.000 1.013 47 R CA 0.281 56.467 56.100 0.144 0.000 1.026 47 R CB -0.496 29.855 30.300 0.085 0.000 0.948 47 R HN 0.662 nan 8.270 nan 0.000 0.417 48 K N 2.021 122.421 120.400 -0.001 0.000 3.130 48 K HA -0.199 4.121 4.320 0.000 0.000 0.282 48 K C 0.965 177.551 176.600 -0.022 0.000 1.145 48 K CA 1.317 57.573 56.287 -0.051 0.000 0.831 48 K CB -1.496 30.971 32.500 -0.056 0.000 1.226 48 K HN 0.908 nan 8.250 nan 0.000 0.478 49 G N -0.352 108.451 108.800 0.005 0.000 2.551 49 G HA2 -0.063 3.897 3.960 0.000 0.000 0.216 49 G HA3 -0.063 3.897 3.960 0.000 0.000 0.216 49 G C 0.279 175.160 174.900 -0.032 0.000 1.137 49 G CA -0.058 45.036 45.100 -0.011 0.000 0.798 49 G HN 0.245 nan 8.290 nan 0.000 0.536 50 N N 0.810 119.486 118.700 -0.040 0.000 2.400 50 N HA 0.379 5.119 4.740 0.000 0.000 0.288 50 N C 0.231 175.700 175.510 -0.069 0.000 1.024 50 N CA -0.271 52.731 53.050 -0.081 0.000 0.894 50 N CB 2.025 40.443 38.487 -0.116 0.000 1.173 50 N HN 0.088 nan 8.380 nan 0.000 0.487 51 G N -0.314 108.439 108.800 -0.078 0.000 2.606 51 G HA2 0.289 4.249 3.960 0.000 0.000 0.252 51 G HA3 0.289 4.249 3.960 0.000 0.000 0.252 51 G C 1.077 175.945 174.900 -0.054 0.000 1.206 51 G CA -0.468 44.601 45.100 -0.052 0.000 0.861 51 G HN 0.398 nan 8.290 nan 0.000 0.561 52 V N -1.619 118.286 119.914 -0.016 0.000 3.604 52 V HA 0.326 4.446 4.120 0.000 0.000 0.277 52 V C 1.968 178.065 176.094 0.005 0.000 1.399 52 V CA 0.933 63.242 62.300 0.015 0.000 1.034 52 V CB -0.155 31.705 31.823 0.063 0.000 0.824 52 V HN 0.672 nan 8.190 nan 0.000 0.439 53 K N 1.996 122.391 120.400 -0.009 0.000 2.025 53 K HA 0.024 4.344 4.320 0.000 0.000 0.207 53 K C -0.350 176.215 176.600 -0.057 0.000 1.049 53 K CA 1.904 58.181 56.287 -0.017 0.000 0.933 53 K CB -0.660 31.836 32.500 -0.005 0.000 0.714 53 K HN 0.571 nan 8.250 nan 0.000 0.438 54 P HA 0.061 nan 4.420 nan 0.000 0.261 54 P C 1.005 178.254 177.300 -0.085 0.000 1.268 54 P CA 0.375 63.446 63.100 -0.047 0.000 0.833 54 P CB 0.063 31.782 31.700 0.032 0.000 1.231 55 I N 1.785 122.282 120.570 -0.122 0.000 2.185 55 I HA -0.314 3.856 4.170 0.000 0.000 0.246 55 I C 2.438 178.237 176.117 -0.530 0.000 1.088 55 I CA 2.000 63.218 61.300 -0.137 0.000 1.347 55 I CB -0.634 37.342 38.000 -0.040 0.000 1.041 55 I HN 0.095 nan 8.210 nan 0.000 0.415 56 K N 0.452 120.282 120.400 -0.950 0.000 2.365 56 K HA -0.089 4.231 4.320 0.000 0.000 0.199 56 K C 1.563 177.811 176.600 -0.588 0.000 1.045 56 K CA 1.078 56.548 56.287 -1.360 0.000 0.962 56 K CB -0.372 31.492 32.500 -1.060 0.000 0.759 56 K HN 0.219 nan 8.250 nan 0.000 0.469 57 N N 1.575 120.091 118.700 -0.306 0.000 2.060 57 N HA -0.191 4.549 4.740 0.000 0.000 0.195 57 N C 1.760 177.217 175.510 -0.088 0.000 1.028 57 N CA 1.698 54.662 53.050 -0.143 0.000 0.861 57 N CB -0.586 37.865 38.487 -0.061 0.000 1.029 57 N HN 0.251 nan 8.380 nan 0.000 0.428 58 S N -0.433 115.242 115.700 -0.042 0.000 2.383 58 S HA -0.095 4.376 4.470 0.000 0.000 0.227 58 S C 2.275 176.974 174.600 0.165 0.000 1.026 58 S CA 0.933 59.185 58.200 0.085 0.000 0.981 58 S CB -0.540 62.752 63.200 0.154 0.000 0.818 58 S HN 0.613 nan 8.310 nan 0.000 0.472 59 C N 1.761 121.079 119.300 0.031 0.000 2.453 59 C HA -0.017 4.443 4.460 0.000 0.000 0.277 59 C C 2.599 177.603 174.990 0.023 0.000 1.262 59 C CA 0.832 59.891 59.018 0.069 0.000 1.718 59 C CB -1.239 26.567 27.740 0.111 0.000 2.031 59 C HN 0.461 nan 8.230 nan 0.000 0.480 60 M N 0.694 120.269 119.600 -0.042 0.000 2.159 60 M HA -0.063 4.417 4.480 0.000 0.000 0.263 60 M C 2.284 178.586 176.300 0.003 0.000 1.063 60 M CA 1.473 56.755 55.300 -0.030 0.000 1.110 60 M CB -1.690 30.885 32.600 -0.042 0.000 1.374 60 M HN 0.552 nan 8.290 nan 0.000 0.411 61 R N -0.508 119.978 120.500 -0.023 0.000 2.073 61 R HA -0.159 4.182 4.340 0.000 0.000 0.234 61 R C 2.182 178.439 176.300 -0.073 0.000 1.134 61 R CA 1.410 57.470 56.100 -0.067 0.000 0.952 61 R CB -0.186 30.011 30.300 -0.171 0.000 0.850 61 R HN 0.458 nan 8.270 nan 0.000 0.433 62 H N 0.196 119.276 119.070 0.017 0.000 2.428 62 H HA -0.067 4.490 4.556 0.000 0.000 0.296 62 H C 2.191 177.517 175.328 -0.003 0.000 1.062 62 H CA 1.286 57.340 56.048 0.011 0.000 1.350 62 H CB 0.077 29.838 29.762 -0.002 0.000 1.403 62 H HN 0.262 nan 8.280 nan 0.000 0.533 63 L N -0.038 121.208 121.223 0.038 0.000 2.141 63 L HA -0.170 4.170 4.340 0.000 0.000 0.209 63 L C 2.660 179.625 176.870 0.159 0.000 1.094 63 L CA 0.940 55.719 54.840 -0.103 0.000 0.763 63 L CB -0.557 41.197 42.059 -0.509 0.000 0.908 63 L HN 0.411 nan 8.230 nan 0.000 0.437 64 H N 0.348 119.462 119.070 0.072 0.000 2.421 64 H HA -0.166 4.391 4.556 0.000 0.000 0.298 64 H C 2.013 177.398 175.328 0.095 0.000 1.087 64 H CA 1.374 57.487 56.048 0.107 0.000 1.330 64 H CB 0.352 30.144 29.762 0.050 0.000 1.388 64 H HN 0.457 nan 8.280 nan 0.000 0.526 65 Q N -0.045 119.759 119.800 0.006 0.000 2.291 65 Q HA -0.063 4.278 4.340 0.000 0.000 0.205 65 Q C 1.259 177.253 176.000 -0.011 0.000 0.970 65 Q CA 0.714 56.491 55.803 -0.043 0.000 0.876 65 Q CB 0.334 29.084 28.738 0.021 0.000 0.935 65 Q HN 0.197 nan 8.270 nan 0.000 0.455 66 K N -0.905 119.543 120.400 0.080 0.000 2.437 66 K HA 0.164 4.484 4.320 0.000 0.000 0.205 66 K C 0.575 177.270 176.600 0.160 0.000 1.026 66 K CA 0.533 56.904 56.287 0.139 0.000 1.153 66 K CB 1.260 33.900 32.500 0.232 0.000 0.863 66 K HN 0.293 nan 8.250 nan 0.000 0.502 67 G N 0.781 109.622 108.800 0.069 0.000 2.159 67 G HA2 -0.196 3.764 3.960 0.000 0.000 0.227 67 G HA3 -0.196 3.764 3.960 0.000 0.000 0.227 67 G C -0.577 174.331 174.900 0.015 0.000 0.986 67 G CA -0.483 44.606 45.100 -0.018 0.000 0.651 67 G HN 0.166 nan 8.290 nan 0.000 0.523 68 W N 0.893 122.180 121.300 -0.022 0.000 2.376 68 W HA 0.743 5.403 4.660 0.000 0.000 0.322 68 W C 0.474 177.050 176.519 0.096 0.000 1.160 68 W CA -0.102 57.257 57.345 0.024 0.000 1.218 68 W CB 1.259 30.751 29.460 0.053 0.000 1.205 68 W HN 0.550 nan 8.180 nan 0.000 0.559 69 A N 4.505 127.443 122.820 0.197 0.000 2.301 69 A HA 0.683 5.003 4.320 0.000 0.000 0.298 69 A C -0.688 177.000 177.584 0.173 0.000 1.185 69 A CA -0.585 51.519 52.037 0.111 0.000 0.830 69 A CB 0.183 19.013 19.000 -0.283 0.000 1.112 69 A HN 0.699 nan 8.150 nan 0.000 0.508 70 L N 1.565 122.884 121.223 0.159 0.000 2.360 70 L HA 0.352 4.692 4.340 0.000 0.000 0.271 70 L C 0.380 177.338 176.870 0.147 0.000 1.057 70 L CA -0.536 54.383 54.840 0.131 0.000 0.803 70 L CB 0.793 42.865 42.059 0.022 0.000 1.207 70 L HN 0.943 nan 8.230 nan 0.000 0.445 71 E N 1.084 121.365 120.200 0.135 0.000 2.210 71 E HA -0.268 4.083 4.350 0.000 0.000 0.201 71 E C -0.285 176.401 176.600 0.144 0.000 1.339 71 E CA 0.356 56.823 56.400 0.111 0.000 0.699 71 E CB -1.286 28.449 29.700 0.058 0.000 1.126 71 E HN 0.446 nan 8.360 nan 0.000 0.355 72 H N 0.680 119.791 119.070 0.068 0.000 2.556 72 H HA 0.228 4.784 4.556 0.000 0.000 0.310 72 H C -2.290 173.069 175.328 0.051 0.000 1.057 72 H CA -2.183 53.903 56.048 0.063 0.000 1.264 72 H CB 1.242 31.056 29.762 0.086 0.000 1.404 72 H HN 0.021 nan 8.280 nan 0.000 0.462 73 P HA 0.046 nan 4.420 nan 0.000 0.275 73 P C -0.769 176.438 177.300 -0.156 0.000 1.227 73 P CA -0.296 62.708 63.100 -0.161 0.000 0.781 73 P CB 1.611 33.219 31.700 -0.154 0.000 0.906 74 V N 4.132 124.021 119.914 -0.041 0.000 2.588 74 V HA 0.387 4.508 4.120 0.000 0.000 0.304 74 V C 0.534 176.622 176.094 -0.011 0.000 1.042 74 V CA -0.853 61.446 62.300 -0.003 0.000 0.877 74 V CB 1.863 33.715 31.823 0.048 0.000 0.996 74 V HN 0.494 nan 8.190 nan 0.000 0.425 75 R N 3.547 124.041 120.500 -0.011 0.000 2.234 75 R HA 0.521 4.861 4.340 0.000 0.000 0.324 75 R C 0.033 176.330 176.300 -0.005 0.000 1.054 75 R CA -0.079 56.015 56.100 -0.009 0.000 0.912 75 R CB 0.715 31.009 30.300 -0.010 0.000 1.030 75 R HN 0.771 nan 8.270 nan 0.000 0.455 76 I N 3.495 124.061 120.570 -0.007 0.000 3.300 76 I HA 0.034 4.204 4.170 0.000 0.000 0.279 76 I C 1.622 177.734 176.117 -0.008 0.000 1.172 76 I CA 0.326 61.621 61.300 -0.010 0.000 1.431 76 I CB 0.212 38.203 38.000 -0.015 0.000 1.240 76 I HN 0.597 nan 8.210 nan 0.000 0.453 77 K N 0.011 120.408 120.400 -0.006 0.000 2.403 77 K HA 0.429 4.749 4.320 0.000 0.000 0.199 77 K C 1.090 177.688 176.600 -0.002 0.000 1.199 77 K CA 0.827 57.112 56.287 -0.004 0.000 0.924 77 K CB 1.469 33.968 32.500 -0.002 0.000 1.137 77 K HN 0.180 nan 8.250 nan 0.000 0.510 78 A N 1.478 124.296 122.820 -0.003 0.000 3.255 78 A HA -0.257 4.063 4.320 0.000 0.000 0.218 78 A C 1.451 179.034 177.584 -0.001 0.000 0.729 78 A CA 1.352 53.388 52.037 -0.002 0.000 1.744 78 A CB -1.689 17.310 19.000 -0.001 0.000 1.006 78 A HN 0.510 nan 8.150 nan 0.000 0.662 79 E N 0.763 120.963 120.200 -0.000 0.000 2.358 79 E HA 0.152 4.502 4.350 0.000 0.000 0.195 79 E C 1.041 177.641 176.600 0.001 0.000 1.010 79 E CA 0.841 57.242 56.400 0.001 0.000 0.856 79 E CB -0.211 29.490 29.700 0.002 0.000 0.795 79 E HN 1.064 nan 8.360 nan 0.000 0.504 80 M N 0.606 120.205 119.600 -0.001 0.000 2.383 80 M HA 0.421 4.902 4.480 0.000 0.000 0.325 80 M C -0.421 175.877 176.300 -0.003 0.000 1.092 80 M CA -1.001 54.299 55.300 -0.001 0.000 0.961 80 M CB 2.423 35.023 32.600 0.001 0.000 1.672 80 M HN -0.212 nan 8.290 nan 0.000 0.438 81 R N 3.243 123.741 120.500 -0.003 0.000 2.538 81 R HA 0.267 4.607 4.340 0.000 0.000 0.282 81 R C -2.359 173.936 176.300 -0.008 0.000 1.009 81 R CA -0.760 55.337 56.100 -0.006 0.000 1.063 81 R CB -0.011 30.286 30.300 -0.004 0.000 0.945 81 R HN 0.485 nan 8.270 nan 0.000 0.414 82 P HA 0.112 nan 4.420 nan 0.000 0.268 82 P C -0.784 176.506 177.300 -0.016 0.000 1.204 82 P CA -0.027 63.062 63.100 -0.019 0.000 0.768 82 P CB 1.311 32.991 31.700 -0.033 0.000 0.842 83 G N 2.974 111.768 108.800 -0.009 0.000 2.432 83 G HA2 0.622 4.582 3.960 0.000 0.000 0.331 83 G HA3 0.622 4.582 3.960 0.000 0.000 0.331 83 G C -2.851 172.051 174.900 0.004 0.000 1.170 83 G CA -1.554 43.546 45.100 -0.001 0.000 0.943 83 G HN 0.274 nan 8.290 nan 0.000 0.483 84 P HA 0.430 nan 4.420 nan 0.000 0.282 84 P C -0.772 176.562 177.300 0.058 0.000 1.249 84 P CA -0.437 62.680 63.100 0.028 0.000 0.806 84 P CB 1.943 33.659 31.700 0.027 0.000 0.984 85 L N 2.303 123.583 121.223 0.095 0.000 2.334 85 L HA 0.356 4.697 4.340 0.000 0.000 0.276 85 L C 0.143 177.102 176.870 0.149 0.000 1.014 85 L CA -0.972 53.939 54.840 0.119 0.000 0.815 85 L CB 1.106 43.248 42.059 0.139 0.000 1.268 85 L HN 0.216 nan 8.230 nan 0.000 0.428 86 D N 3.328 123.812 120.400 0.141 0.000 2.458 86 D HA 0.330 4.970 4.640 0.000 0.000 0.243 86 D C 0.421 176.845 176.300 0.206 0.000 1.146 86 D CA 0.538 54.626 54.000 0.147 0.000 0.877 86 D CB 0.781 41.667 40.800 0.143 0.000 1.176 86 D HN 0.806 nan 8.370 nan 0.000 0.461 87 A N 1.356 124.315 122.820 0.232 0.000 1.638 87 A HA -0.037 4.283 4.320 0.000 0.000 0.352 87 A C -0.490 177.414 177.584 0.533 0.000 0.754 87 A CA 0.083 52.347 52.037 0.378 0.000 0.472 87 A CB -0.948 18.199 19.000 0.245 0.000 2.090 87 A HN 0.380 nan 8.150 nan 0.000 0.281 88 V N 4.721 124.901 119.914 0.444 0.000 2.577 88 V HA 0.679 4.800 4.120 0.000 0.000 0.303 88 V C 0.254 176.315 176.094 -0.056 0.000 1.042 88 V CA -0.373 62.077 62.300 0.251 0.000 0.872 88 V CB 1.993 33.910 31.823 0.156 0.000 0.998 88 V HN 0.958 nan 8.190 nan 0.000 0.423 89 K N 4.871 125.020 120.400 -0.419 0.000 2.292 89 K HA 0.608 4.929 4.320 0.000 0.000 0.257 89 K C -0.864 175.523 176.600 -0.354 0.000 0.940 89 K CA -0.862 54.995 56.287 -0.718 0.000 0.811 89 K CB 1.437 32.954 32.500 -1.638 0.000 1.120 89 K HN 0.519 nan 8.250 nan 0.000 0.428 90 M N 5.794 125.237 119.600 -0.262 0.000 2.162 90 M HA 0.247 4.728 4.480 0.000 0.000 0.356 90 M C 0.110 176.327 176.300 -0.139 0.000 1.303 90 M CA -0.478 54.736 55.300 -0.143 0.000 1.116 90 M CB -0.197 32.342 32.600 -0.102 0.000 1.632 90 M HN 0.570 nan 8.290 nan 0.000 0.469 91 I N 0.512 121.038 120.570 -0.074 0.000 2.404 91 I HA 0.798 4.968 4.170 0.000 0.000 0.293 91 I C 0.700 176.801 176.117 -0.027 0.000 0.992 91 I CA 0.084 61.353 61.300 -0.053 0.000 1.149 91 I CB 1.584 39.572 38.000 -0.020 0.000 1.315 91 I HN 0.895 nan 8.210 nan 0.000 0.446 92 G N 4.807 113.590 108.800 -0.029 0.000 2.596 92 G HA2 -0.284 3.676 3.960 0.000 0.000 0.295 92 G HA3 -0.284 3.676 3.960 0.000 0.000 0.295 92 G C 0.636 175.526 174.900 -0.017 0.000 1.240 92 G CA 0.145 45.234 45.100 -0.018 0.000 0.985 92 G HN 1.554 nan 8.290 nan 0.000 0.555 93 G N 0.337 109.132 108.800 -0.009 0.000 3.518 93 G HA2 0.504 4.465 3.960 0.000 0.000 0.273 93 G HA3 0.504 4.465 3.960 0.000 0.000 0.273 93 G C 0.361 175.260 174.900 -0.002 0.000 1.199 93 G CA 0.667 45.764 45.100 -0.005 0.000 0.899 93 G HN 0.568 nan 8.290 nan 0.000 0.533 94 K N 0.029 120.426 120.400 -0.004 0.000 2.435 94 K HA 0.676 4.997 4.320 0.000 0.000 0.251 94 K C -0.902 175.701 176.600 0.005 0.000 0.954 94 K CA -0.761 55.527 56.287 0.002 0.000 0.820 94 K CB 2.670 35.172 32.500 0.005 0.000 1.292 94 K HN 0.042 nan 8.250 nan 0.000 0.436 95 A N 2.089 124.915 122.820 0.011 0.000 2.305 95 A HA 0.609 4.929 4.320 0.000 0.000 0.322 95 A C -1.213 176.400 177.584 0.048 0.000 1.187 95 A CA -0.545 51.508 52.037 0.026 0.000 0.825 95 A CB 0.272 19.298 19.000 0.044 0.000 1.164 95 A HN 0.680 nan 8.150 nan 0.000 0.498 96 F N 2.421 122.328 119.950 -0.071 0.000 2.411 96 F HA 0.600 5.127 4.527 0.000 0.000 0.352 96 F C 0.346 176.194 175.800 0.079 0.000 1.123 96 F CA -0.272 57.719 58.000 -0.014 0.000 1.044 96 F CB 1.207 40.159 39.000 -0.080 0.000 1.135 96 F HN 0.705 nan 8.300 nan 0.000 0.461 97 A N 6.603 129.545 122.820 0.204 0.000 2.330 97 A HA 0.707 5.027 4.320 0.000 0.000 0.327 97 A C -1.933 175.880 177.584 0.383 0.000 1.155 97 A CA -0.668 51.541 52.037 0.287 0.000 0.803 97 A CB 1.367 20.427 19.000 0.100 0.000 1.208 97 A HN 0.772 nan 8.150 nan 0.000 0.477 98 L N 1.590 123.068 121.223 0.425 0.000 2.341 98 L HA 0.645 4.986 4.340 0.000 0.000 0.278 98 L C -0.685 176.298 176.870 0.189 0.000 1.005 98 L CA 0.074 55.090 54.840 0.293 0.000 0.818 98 L CB 1.636 43.808 42.059 0.187 0.000 1.259 98 L HN 0.666 nan 8.230 nan 0.000 0.418 99 E N 4.465 124.746 120.200 0.134 0.000 2.210 99 E HA 0.213 4.563 4.350 0.000 0.000 0.266 99 E C -1.860 174.837 176.600 0.161 0.000 0.883 99 E CA -0.349 56.130 56.400 0.132 0.000 0.761 99 E CB 2.235 31.980 29.700 0.074 0.000 1.156 99 E HN 0.580 nan 8.360 nan 0.000 0.412 100 W N 3.511 124.816 121.300 0.010 0.000 2.329 100 W HA 0.213 4.874 4.660 0.000 0.000 0.312 100 W C 0.004 176.529 176.519 0.010 0.000 1.054 100 W CA -0.854 56.492 57.345 0.003 0.000 1.245 100 W CB 0.991 30.448 29.460 -0.006 0.000 1.255 100 W HN 0.508 nan 8.180 nan 0.000 0.436 101 E N 2.496 122.831 120.200 0.225 0.000 2.493 101 E HA -0.021 4.329 4.350 0.000 0.000 0.255 101 E C 0.870 177.622 176.600 0.254 0.000 0.999 101 E CA 1.036 57.544 56.400 0.180 0.000 0.934 101 E CB 0.760 30.513 29.700 0.089 0.000 0.940 101 E HN 0.363 nan 8.360 nan 0.000 0.473 102 T N 0.882 115.538 114.554 0.171 0.000 3.209 102 T HA 0.430 4.780 4.350 0.000 0.000 0.295 102 T C 0.572 175.329 174.700 0.094 0.000 0.977 102 T CA -0.144 62.035 62.100 0.132 0.000 0.922 102 T CB 0.417 69.343 68.868 0.097 0.000 1.152 102 T HN 0.326 nan 8.240 nan 0.000 0.527 103 G N 0.724 109.580 108.800 0.092 0.000 2.820 103 G HA2 0.488 4.448 3.960 0.000 0.000 0.291 103 G HA3 0.488 4.448 3.960 0.000 0.000 0.291 103 G C -0.743 174.208 174.900 0.085 0.000 1.323 103 G CA -0.875 44.270 45.100 0.076 0.000 1.055 103 G HN 0.256 nan 8.290 nan 0.000 0.520 104 N N -0.618 118.128 118.700 0.076 0.000 2.416 104 N HA -0.069 4.672 4.740 0.000 0.000 0.246 104 N C 1.631 177.198 175.510 0.094 0.000 1.260 104 N CA -0.387 52.714 53.050 0.086 0.000 0.897 104 N CB 0.984 39.510 38.487 0.065 0.000 1.110 104 N HN 0.307 nan 8.380 nan 0.000 0.439 105 I N 3.217 123.850 120.570 0.105 0.000 2.229 105 I HA -0.344 3.826 4.170 0.000 0.000 0.250 105 I C 2.362 178.577 176.117 0.163 0.000 1.096 105 I CA 2.015 63.380 61.300 0.108 0.000 1.358 105 I CB -0.493 37.557 38.000 0.084 0.000 1.047 105 I HN 0.714 nan 8.210 nan 0.000 0.422 106 S N -1.574 114.190 115.700 0.107 0.000 2.402 106 S HA -0.170 4.300 4.470 0.000 0.000 0.229 106 S C 2.165 176.830 174.600 0.108 0.000 1.021 106 S CA 1.296 59.538 58.200 0.070 0.000 0.974 106 S CB -0.902 62.287 63.200 -0.018 0.000 0.800 106 S HN 0.539 nan 8.310 nan 0.000 0.484 107 S N 1.187 116.941 115.700 0.089 0.000 2.406 107 S HA -0.032 4.438 4.470 0.000 0.000 0.228 107 S C 1.992 176.636 174.600 0.075 0.000 1.020 107 S CA 1.196 59.441 58.200 0.074 0.000 0.965 107 S CB -0.840 62.395 63.200 0.058 0.000 0.798 107 S HN 0.648 nan 8.310 nan 0.000 0.488 108 S N 1.079 116.825 115.700 0.075 0.000 2.365 108 S HA -0.179 4.291 4.470 0.000 0.000 0.225 108 S C 1.654 176.254 174.600 -0.001 0.000 1.039 108 S CA 1.484 59.691 58.200 0.011 0.000 1.033 108 S CB -0.804 62.385 63.200 -0.018 0.000 0.887 108 S HN 0.680 nan 8.310 nan 0.000 0.447 109 H N 0.742 119.832 119.070 0.032 0.000 2.319 109 H HA -0.088 4.468 4.556 0.000 0.000 0.299 109 H C 2.611 178.020 175.328 0.136 0.000 1.092 109 H CA 1.778 57.921 56.048 0.159 0.000 1.302 109 H CB -0.169 29.636 29.762 0.072 0.000 1.373 109 H HN 0.325 nan 8.280 nan 0.000 0.497 110 R N 1.072 121.688 120.500 0.193 0.000 2.073 110 R HA -0.115 4.226 4.340 0.000 0.000 0.234 110 R C 2.510 178.838 176.300 0.047 0.000 1.134 110 R CA 1.385 57.550 56.100 0.109 0.000 0.952 110 R CB -0.220 30.122 30.300 0.070 0.000 0.850 110 R HN 0.235 nan 8.270 nan 0.000 0.433 111 A N 0.920 123.743 122.820 0.004 0.000 1.902 111 A HA -0.125 4.195 4.320 0.000 0.000 0.217 111 A C 2.166 179.675 177.584 -0.127 0.000 1.181 111 A CA 1.551 53.559 52.037 -0.048 0.000 0.623 111 A CB -0.473 18.498 19.000 -0.048 0.000 0.818 111 A HN 0.391 nan 8.150 nan 0.000 0.443 112 I N 0.034 120.460 120.570 -0.240 0.000 2.315 112 I HA -0.247 3.923 4.170 0.000 0.000 0.248 112 I C 2.179 178.138 176.117 -0.263 0.000 1.117 112 I CA 1.342 62.364 61.300 -0.464 0.000 1.404 112 I CB -0.495 36.820 38.000 -1.142 0.000 1.071 112 I HN 0.410 nan 8.210 nan 0.000 0.419 113 N N 0.544 119.253 118.700 0.015 0.000 2.120 113 N HA -0.230 4.510 4.740 0.000 0.000 0.188 113 N C 1.898 177.408 175.510 0.001 0.000 1.024 113 N CA 1.031 54.167 53.050 0.144 0.000 0.852 113 N CB -0.048 38.568 38.487 0.215 0.000 1.003 113 N HN 0.285 nan 8.380 nan 0.000 0.424 114 K N 0.894 121.280 120.400 -0.023 0.000 2.057 114 K HA -0.037 4.283 4.320 0.000 0.000 0.206 114 K C 2.030 178.582 176.600 -0.080 0.000 1.050 114 K CA 0.932 57.195 56.287 -0.040 0.000 0.935 114 K CB 0.044 32.531 32.500 -0.023 0.000 0.715 114 K HN 0.104 nan 8.250 nan 0.000 0.439 115 M N 0.089 119.620 119.600 -0.116 0.000 2.106 115 M HA -0.222 4.258 4.480 0.000 0.000 0.259 115 M C 2.063 178.257 176.300 -0.176 0.000 1.068 115 M CA 1.472 56.681 55.300 -0.151 0.000 1.100 115 M CB -0.125 32.355 32.600 -0.199 0.000 1.351 115 M HN 0.002 nan 8.290 nan 0.000 0.404 116 V N -0.000 119.789 119.914 -0.208 0.000 2.307 116 V HA -0.302 3.818 4.120 0.000 0.000 0.245 116 V C 2.332 178.273 176.094 -0.254 0.000 1.045 116 V CA 1.839 63.962 62.300 -0.296 0.000 1.024 116 V CB -0.533 31.019 31.823 -0.451 0.000 0.651 116 V HN 0.546 nan 8.190 nan 0.000 0.449 117 M N 0.440 119.938 119.600 -0.171 0.000 2.082 117 M HA -0.202 4.278 4.480 0.000 0.000 0.258 117 M C 2.124 178.369 176.300 -0.092 0.000 1.071 117 M CA 2.629 57.864 55.300 -0.110 0.000 1.103 117 M CB -0.852 31.712 32.600 -0.059 0.000 1.307 117 M HN 0.423 nan 8.290 nan 0.000 0.409 118 G N 0.058 108.808 108.800 -0.083 0.000 2.517 118 G HA2 -0.267 3.693 3.960 0.000 0.000 0.222 118 G HA3 -0.267 3.693 3.960 0.000 0.000 0.222 118 G C 1.318 176.172 174.900 -0.077 0.000 1.109 118 G CA 1.264 46.323 45.100 -0.068 0.000 0.746 118 G HN 0.521 nan 8.290 nan 0.000 0.576 119 M N -0.536 119.000 119.600 -0.107 0.000 2.287 119 M HA 0.235 4.715 4.480 0.000 0.000 0.266 119 M C 2.438 178.693 176.300 -0.075 0.000 1.079 119 M CA 0.594 55.837 55.300 -0.096 0.000 1.146 119 M CB -0.152 32.375 32.600 -0.122 0.000 1.374 119 M HN 0.112 nan 8.290 nan 0.000 0.435 120 L N -0.115 121.051 121.223 -0.095 0.000 2.083 120 L HA -0.183 4.157 4.340 0.000 0.000 0.209 120 L C 2.087 178.937 176.870 -0.034 0.000 1.083 120 L CA 0.905 55.708 54.840 -0.062 0.000 0.752 120 L CB -0.494 41.519 42.059 -0.076 0.000 0.899 120 L HN 0.247 nan 8.230 nan 0.000 0.433 121 E N 0.304 120.482 120.200 -0.037 0.000 2.489 121 E HA 0.005 4.355 4.350 0.000 0.000 0.193 121 E C 1.118 177.707 176.600 -0.017 0.000 1.057 121 E CA 0.710 57.097 56.400 -0.021 0.000 0.866 121 E CB 0.026 29.714 29.700 -0.021 0.000 0.916 121 E HN 0.385 nan 8.360 nan 0.000 0.500 122 R N 0.031 120.518 120.500 -0.022 0.000 3.651 122 R HA -0.190 4.150 4.340 0.000 0.000 0.292 122 R C 1.351 177.643 176.300 -0.014 0.000 1.161 122 R CA 1.080 57.170 56.100 -0.016 0.000 0.787 122 R CB -3.354 nan 30.300 nan 0.000 1.249 122 R HN 0.250 nan 8.270 nan 0.000 0.476 123 V N -3.736 116.167 119.914 -0.019 0.000 3.523 123 V HA 0.554 4.674 4.120 0.000 0.000 0.255 123 V C 1.119 177.203 176.094 -0.016 0.000 1.226 123 V CA 0.838 63.131 62.300 -0.012 0.000 1.092 123 V CB 0.391 32.209 31.823 -0.007 0.000 0.817 123 V HN 0.577 nan 8.190 nan 0.000 0.458 124 I N 0.554 121.102 120.570 -0.036 0.000 2.378 124 I HA 0.411 4.581 4.170 0.000 0.000 0.291 124 I C 0.761 176.836 176.117 -0.069 0.000 0.992 124 I CA -0.349 60.917 61.300 -0.057 0.000 1.154 124 I CB 2.443 40.393 38.000 -0.083 0.000 1.315 124 I HN 0.076 nan 8.210 nan 0.000 0.448 125 I N 4.092 124.623 120.570 -0.064 0.000 2.867 125 I HA 0.277 4.448 4.170 0.000 0.000 0.265 125 I C 0.792 176.836 176.117 -0.121 0.000 1.162 125 I CA 0.482 61.755 61.300 -0.045 0.000 1.471 125 I CB 0.518 38.533 38.000 0.026 0.000 1.123 125 I HN 0.638 nan 8.210 nan 0.000 0.440 126 G N -0.543 108.039 108.800 -0.363 0.000 2.677 126 G HA2 0.576 4.537 3.960 0.000 0.000 0.291 126 G HA3 0.576 4.537 3.960 0.000 0.000 0.291 126 G C -1.369 172.908 174.900 -1.038 0.000 1.435 126 G CA -0.222 44.428 45.100 -0.751 0.000 0.826 126 G HN 0.228 nan 8.290 nan 0.000 0.491 127 G N -1.284 107.065 108.800 -0.751 0.000 2.746 127 G HA2 0.648 4.609 3.960 0.000 0.000 0.297 127 G HA3 0.648 4.609 3.960 0.000 0.000 0.297 127 G C -1.777 173.045 174.900 -0.131 0.000 1.426 127 G CA -0.445 44.419 45.100 -0.393 0.000 0.989 127 G HN 1.047 nan 8.290 nan 0.000 0.520 128 V N 2.042 121.998 119.914 0.070 0.000 2.638 128 V HA 0.586 4.706 4.120 0.000 0.000 0.306 128 V C -0.877 175.233 176.094 0.027 0.000 1.052 128 V CA -0.807 61.565 62.300 0.119 0.000 0.885 128 V CB 1.719 33.723 31.823 0.302 0.000 0.999 128 V HN 0.755 nan 8.190 nan 0.000 0.424 129 L N 6.457 127.649 121.223 -0.052 0.000 2.313 129 L HA 0.662 5.002 4.340 0.000 0.000 0.283 129 L C -0.577 176.231 176.870 -0.104 0.000 1.013 129 L CA 0.087 54.880 54.840 -0.078 0.000 0.816 129 L CB 1.326 43.306 42.059 -0.131 0.000 1.236 129 L HN 0.558 nan 8.230 nan 0.000 0.419 130 I N 6.414 126.877 120.570 -0.180 0.000 2.304 130 I HA 0.330 4.500 4.170 0.000 0.000 0.291 130 I C -0.565 175.347 176.117 -0.342 0.000 1.018 130 I CA -0.110 60.968 61.300 -0.370 0.000 1.260 130 I CB 0.732 38.258 38.000 -0.790 0.000 1.390 130 I HN 0.454 nan 8.210 nan 0.000 0.475 131 L N 8.159 129.268 121.223 -0.190 0.000 2.346 131 L HA 0.558 4.899 4.340 0.000 0.000 0.274 131 L C -2.423 174.408 176.870 -0.065 0.000 1.007 131 L CA -2.168 52.628 54.840 -0.073 0.000 0.818 131 L CB 1.856 43.961 42.059 0.077 0.000 1.284 131 L HN 0.258 nan 8.230 nan 0.000 0.424 132 P HA 0.019 nan 4.420 nan 0.000 0.268 132 P C -0.399 176.948 177.300 0.079 0.000 1.205 132 P CA -0.252 62.872 63.100 0.041 0.000 0.771 132 P CB 0.665 32.448 31.700 0.137 0.000 0.858 133 S N 2.710 118.426 115.700 0.027 0.000 2.587 133 S HA 0.103 4.573 4.470 0.000 0.000 0.260 133 S C 1.376 176.031 174.600 0.092 0.000 1.353 133 S CA -0.172 58.046 58.200 0.030 0.000 0.995 133 S CB 0.545 63.715 63.200 -0.050 0.000 0.912 133 S HN 0.299 nan 8.310 nan 0.000 0.568 134 R N 0.634 121.175 120.500 0.067 0.000 2.092 134 R HA -0.041 4.299 4.340 0.000 0.000 0.231 134 R C 1.472 177.841 176.300 0.114 0.000 1.119 134 R CA 1.956 58.104 56.100 0.080 0.000 0.970 134 R CB -0.980 29.328 30.300 0.012 0.000 0.864 134 R HN 0.792 nan 8.270 nan 0.000 0.440 135 D N -0.253 120.180 120.400 0.056 0.000 2.123 135 D HA -0.212 4.428 4.640 0.000 0.000 0.196 135 D C 1.765 178.107 176.300 0.069 0.000 0.992 135 D CA 1.629 55.650 54.000 0.034 0.000 0.833 135 D CB -0.177 40.663 40.800 0.067 0.000 0.954 135 D HN 0.302 nan 8.370 nan 0.000 0.455 136 M N -0.821 118.894 119.600 0.191 0.000 2.156 136 M HA -0.187 4.293 4.480 0.000 0.000 0.264 136 M C 2.162 178.547 176.300 0.141 0.000 1.067 136 M CA 1.105 56.595 55.300 0.318 0.000 1.131 136 M CB -0.174 32.605 32.600 0.297 0.000 1.368 136 M HN 0.046 nan 8.290 nan 0.000 0.416 137 Y N 1.780 122.087 120.300 0.010 0.000 2.102 137 Y HA -0.364 4.186 4.550 0.000 0.000 0.280 137 Y C 1.836 177.696 175.900 -0.067 0.000 1.178 137 Y CA 2.353 60.449 58.100 -0.007 0.000 1.146 137 Y CB -0.711 37.748 38.460 -0.001 0.000 0.968 137 Y HN 0.383 nan 8.280 nan 0.000 0.504 138 N N -0.628 117.940 118.700 -0.221 0.000 2.348 138 N HA -0.188 4.553 4.740 0.000 0.000 0.185 138 N C 0.727 176.005 175.510 -0.387 0.000 1.019 138 N CA 1.392 54.213 53.050 -0.381 0.000 0.880 138 N CB -0.414 37.864 38.487 -0.348 0.000 0.965 138 N HN 0.521 nan 8.380 nan 0.000 0.437 139 Y N -0.145 120.092 120.300 -0.104 0.000 2.458 139 Y HA 0.358 4.908 4.550 0.000 0.000 0.256 139 Y C 0.802 176.628 175.900 -0.124 0.000 1.159 139 Y CA -0.335 57.703 58.100 -0.102 0.000 1.261 139 Y CB -0.006 38.399 38.460 -0.092 0.000 1.119 139 Y HN -0.129 nan 8.280 nan 0.000 0.524 140 L N -0.642 120.533 121.223 -0.080 0.000 2.358 140 L HA 0.397 4.738 4.340 0.000 0.000 0.268 140 L C 0.563 177.344 176.870 -0.147 0.000 1.032 140 L CA -1.128 53.659 54.840 -0.088 0.000 0.805 140 L CB 0.831 42.855 42.059 -0.058 0.000 1.253 140 L HN -0.143 nan 8.230 nan 0.000 0.452 141 T N 0.545 115.051 114.554 -0.080 0.000 2.777 141 T HA -0.116 4.234 4.350 0.000 0.000 0.273 141 T C -0.043 174.600 174.700 -0.095 0.000 1.016 141 T CA 0.067 62.128 62.100 -0.064 0.000 1.156 141 T CB -0.301 68.556 68.868 -0.019 0.000 1.019 141 T HN 0.453 nan 8.240 nan 0.000 0.503 142 D N 3.157 123.510 120.400 -0.078 0.000 2.581 142 D HA -0.070 4.570 4.640 0.000 0.000 0.238 142 D C 0.884 177.212 176.300 0.046 0.000 1.145 142 D CA 0.436 54.403 54.000 -0.055 0.000 0.866 142 D CB 0.300 41.093 40.800 -0.011 0.000 1.151 142 D HN 0.483 nan 8.370 nan 0.000 0.500 143 R N 0.762 121.368 120.500 0.176 0.000 3.862 143 R HA -0.149 4.192 4.340 0.000 0.000 0.398 143 R C -0.024 176.439 176.300 0.271 0.000 1.110 143 R CA 0.225 56.498 56.100 0.289 0.000 1.010 143 R CB -2.843 27.550 30.300 0.155 0.000 1.613 143 R HN 0.341 nan 8.270 nan 0.000 0.530 144 V N 1.377 121.456 119.914 0.276 0.000 2.788 144 V HA 0.384 4.504 4.120 0.000 0.000 0.307 144 V C 1.484 177.737 176.094 0.265 0.000 1.069 144 V CA 0.841 63.275 62.300 0.223 0.000 1.173 144 V CB 0.956 32.882 31.823 0.171 0.000 0.925 144 V HN 0.473 nan 8.190 nan 0.000 0.492 145 G N 5.144 114.038 108.800 0.158 0.000 2.287 145 G HA2 0.234 4.194 3.960 0.000 0.000 0.235 145 G HA3 0.234 4.194 3.960 0.000 0.000 0.235 145 G C -0.270 174.693 174.900 0.106 0.000 1.258 145 G CA 0.392 45.553 45.100 0.101 0.000 0.884 145 G HN 1.389 nan 8.290 nan 0.000 0.518 146 N N 0.176 118.895 118.700 0.030 0.000 2.484 146 N HA 0.378 5.118 4.740 0.000 0.000 0.269 146 N C 0.241 175.766 175.510 0.025 0.000 1.237 146 N CA -0.978 52.089 53.050 0.029 0.000 0.838 146 N CB 1.094 39.515 38.487 -0.110 0.000 1.593 146 N HN 0.231 nan 8.380 nan 0.000 0.485 147 F N 1.026 120.951 119.950 -0.042 0.000 2.069 147 F HA 0.007 4.534 4.527 0.000 0.000 0.298 147 F C 2.445 178.213 175.800 -0.053 0.000 1.113 147 F CA 1.546 59.546 58.000 0.000 0.000 1.214 147 F CB 0.086 39.096 39.000 0.016 0.000 0.978 147 F HN 0.681 nan 8.300 nan 0.000 0.474 148 R N 0.349 120.915 120.500 0.109 0.000 2.148 148 R HA -0.163 4.177 4.340 0.000 0.000 0.223 148 R C 2.162 178.373 176.300 -0.149 0.000 1.088 148 R CA 1.588 57.681 56.100 -0.011 0.000 0.985 148 R CB -0.443 29.870 30.300 0.022 0.000 0.880 148 R HN 0.464 nan 8.270 nan 0.000 0.451 149 E N -0.022 120.089 120.200 -0.148 0.000 2.285 149 E HA -0.138 4.212 4.350 0.000 0.000 0.194 149 E C 1.504 178.071 176.600 -0.055 0.000 0.997 149 E CA 0.370 56.704 56.400 -0.110 0.000 0.845 149 E CB 0.197 29.815 29.700 -0.137 0.000 0.782 149 E HN 0.229 nan 8.360 nan 0.000 0.491 150 L N 0.979 122.109 121.223 -0.154 0.000 2.375 150 L HA 0.037 4.377 4.340 0.000 0.000 0.215 150 L C 1.720 178.326 176.870 -0.440 0.000 1.108 150 L CA 1.199 55.955 54.840 -0.140 0.000 0.830 150 L CB -0.027 41.964 42.059 -0.113 0.000 0.959 150 L HN 0.060 nan 8.230 nan 0.000 0.457 151 E N 0.055 119.722 120.200 -0.889 0.000 2.114 151 E HA -0.243 4.108 4.350 0.000 0.000 0.199 151 E C -0.694 175.395 176.600 -0.851 0.000 1.008 151 E CA 1.762 57.291 56.400 -1.452 0.000 0.810 151 E CB -0.834 28.386 29.700 -0.800 0.000 0.739 151 E HN 0.463 nan 8.360 nan 0.000 0.456 152 P HA -0.127 nan 4.420 nan 0.000 0.228 152 P C 0.124 177.124 177.300 -0.500 0.000 1.151 152 P CA 1.125 63.949 63.100 -0.459 0.000 0.770 152 P CB -0.032 31.357 31.700 -0.518 0.000 0.786 153 Y N -3.713 116.460 120.300 -0.211 0.000 2.458 153 Y HA 0.185 4.735 4.550 0.000 0.000 0.256 153 Y C 1.651 177.522 175.900 -0.049 0.000 1.159 153 Y CA -0.311 57.689 58.100 -0.166 0.000 1.261 153 Y CB -0.443 37.904 38.460 -0.188 0.000 1.119 153 Y HN -0.158 nan 8.280 nan 0.000 0.524 154 F N 0.017 120.015 119.950 0.081 0.000 2.216 154 F HA -0.211 4.316 4.527 0.000 0.000 0.300 154 F C 2.244 178.095 175.800 0.085 0.000 1.085 154 F CA 0.912 59.016 58.000 0.174 0.000 1.326 154 F CB -1.119 37.928 39.000 0.078 0.000 1.027 154 F HN -0.024 nan 8.300 nan 0.000 0.497 155 S N -0.171 115.618 115.700 0.147 0.000 2.419 155 S HA -0.129 4.341 4.470 0.000 0.000 0.233 155 S C 2.418 176.983 174.600 -0.058 0.000 1.016 155 S CA 0.977 59.195 58.200 0.031 0.000 0.974 155 S CB -0.621 62.559 63.200 -0.033 0.000 0.786 155 S HN 0.185 nan 8.310 nan 0.000 0.492 156 V N 0.608 120.412 119.914 -0.183 0.000 2.295 156 V HA -0.152 3.968 4.120 0.000 0.000 0.246 156 V C 1.939 177.866 176.094 -0.278 0.000 1.049 156 V CA 1.338 63.414 62.300 -0.373 0.000 1.024 156 V CB -0.580 30.832 31.823 -0.684 0.000 0.648 156 V HN 0.671 nan 8.190 nan 0.000 0.447 157 W N 0.031 121.423 121.300 0.152 0.000 3.047 157 W HA 0.105 4.765 4.660 0.000 0.000 0.250 157 W C 2.270 178.909 176.519 0.201 0.000 1.314 157 W CA 0.172 57.680 57.345 0.271 0.000 1.540 157 W CB -0.524 29.030 29.460 0.156 0.000 1.127 157 W HN 0.289 nan 8.180 nan 0.000 0.679 158 R N 0.260 120.895 120.500 0.224 0.000 2.310 158 R HA -0.015 4.325 4.340 0.000 0.000 0.202 158 R C 1.695 178.010 176.300 0.025 0.000 0.933 158 R CA 0.354 56.526 56.100 0.121 0.000 1.054 158 R CB 0.041 30.382 30.300 0.068 0.000 0.985 158 R HN 0.074 nan 8.270 nan 0.000 0.489 159 Q N -0.099 119.625 119.800 -0.128 0.000 2.472 159 Q HA 0.053 4.393 4.340 0.000 0.000 0.208 159 Q C -0.035 175.789 176.000 -0.294 0.000 0.958 159 Q CA 0.649 56.287 55.803 -0.276 0.000 0.932 159 Q CB 0.104 28.569 28.738 -0.454 0.000 1.007 159 Q HN 0.157 nan 8.270 nan 0.000 0.508 160 F N 0.897 120.864 119.950 0.030 0.000 2.380 160 F HA 0.137 4.664 4.527 0.000 0.000 0.325 160 F C 1.608 177.419 175.800 0.019 0.000 1.136 160 F CA -0.556 57.461 58.000 0.028 0.000 1.171 160 F CB 0.363 39.390 39.000 0.046 0.000 1.230 160 F HN -0.065 nan 8.300 nan 0.000 0.554 161 N N 2.281 121.117 118.700 0.228 0.000 2.375 161 N HA 0.037 4.777 4.740 0.000 0.000 0.220 161 N C -0.639 174.932 175.510 0.102 0.000 1.170 161 N CA 0.049 53.171 53.050 0.122 0.000 0.833 161 N CB -0.189 38.355 38.487 0.096 0.000 1.069 161 N HN 0.489 nan 8.380 nan 0.000 0.479 162 L N 2.054 123.345 121.223 0.114 0.000 2.363 162 L HA 0.130 4.471 4.340 0.000 0.000 0.286 162 L C 0.895 177.795 176.870 0.049 0.000 1.106 162 L CA -0.334 54.548 54.840 0.070 0.000 0.859 162 L CB 0.400 42.490 42.059 0.052 0.000 1.223 162 L HN 0.112 nan 8.230 nan 0.000 0.446 163 K N 2.661 123.085 120.400 0.040 0.000 2.297 163 K HA 0.210 4.531 4.320 0.000 0.000 0.286 163 K C 0.195 176.814 176.600 0.031 0.000 1.053 163 K CA -0.528 55.780 56.287 0.035 0.000 0.940 163 K CB 0.089 32.607 32.500 0.030 0.000 1.019 163 K HN 0.716 nan 8.250 nan 0.000 0.475 164 D N -0.421 120.002 120.400 0.038 0.000 3.620 164 D HA -0.079 4.561 4.640 0.000 0.000 0.237 164 D C -0.198 176.128 176.300 0.043 0.000 1.111 164 D CA 1.534 55.560 54.000 0.043 0.000 1.070 164 D CB -1.440 39.380 40.800 0.034 0.000 0.891 164 D HN 1.336 nan 8.370 nan 0.000 0.412 165 A N 1.130 123.987 122.820 0.061 0.000 2.597 165 A HA 0.700 5.020 4.320 0.000 0.000 0.292 165 A C -1.974 175.675 177.584 0.108 0.000 1.057 165 A CA -0.892 51.174 52.037 0.049 0.000 0.674 165 A CB 1.819 20.818 19.000 -0.002 0.000 1.278 165 A HN 0.341 nan 8.150 nan 0.000 0.416 166 Y N 0.640 120.904 120.300 -0.061 0.000 2.441 166 Y HA 0.708 5.258 4.550 0.000 0.000 0.334 166 Y C -1.751 174.073 175.900 -0.126 0.000 1.061 166 Y CA -0.750 57.328 58.100 -0.036 0.000 1.032 166 Y CB 1.656 40.162 38.460 0.076 0.000 1.266 166 Y HN 0.845 nan 8.280 nan 0.000 0.441 167 L N 5.772 126.618 121.223 -0.628 0.000 2.516 167 L HA 0.911 5.252 4.340 0.000 0.000 0.267 167 L C -1.593 174.938 176.870 -0.564 0.000 0.957 167 L CA -0.416 54.154 54.840 -0.449 0.000 0.860 167 L CB 1.513 43.383 42.059 -0.314 0.000 1.265 167 L HN 0.876 nan 8.230 nan 0.000 0.403 168 A N 5.165 127.778 122.820 -0.346 0.000 2.566 168 A HA 0.837 5.157 4.320 0.000 0.000 0.292 168 A C -1.497 175.996 177.584 -0.152 0.000 1.112 168 A CA -0.529 51.357 52.037 -0.251 0.000 0.707 168 A CB 1.993 20.930 19.000 -0.106 0.000 1.302 168 A HN 0.596 nan 8.150 nan 0.000 0.409 169 I N 1.274 121.764 120.570 -0.133 0.000 2.418 169 I HA 0.398 4.568 4.170 0.000 0.000 0.287 169 I C -0.912 175.258 176.117 0.088 0.000 1.008 169 I CA -0.873 60.400 61.300 -0.046 0.000 1.104 169 I CB 1.956 39.883 38.000 -0.123 0.000 1.264 169 I HN 0.315 nan 8.210 nan 0.000 0.438 170 V N 5.753 125.683 119.914 0.026 0.000 2.394 170 V HA 0.260 4.380 4.120 0.000 0.000 0.282 170 V C 0.175 176.230 176.094 -0.065 0.000 1.031 170 V CA -0.614 61.662 62.300 -0.040 0.000 0.881 170 V CB 1.547 33.302 31.823 -0.114 0.000 0.982 170 V HN 0.711 nan 8.190 nan 0.000 0.451 171 E N 4.889 124.979 120.200 -0.183 0.000 2.200 171 E HA 0.557 4.907 4.350 0.000 0.000 0.283 171 E C -0.800 175.652 176.600 -0.247 0.000 1.015 171 E CA -0.537 55.705 56.400 -0.264 0.000 0.819 171 E CB 1.167 30.445 29.700 -0.703 0.000 1.081 171 E HN 0.727 nan 8.360 nan 0.000 0.397 172 I N 0.483 120.919 120.570 -0.224 0.000 2.797 172 I HA 0.657 4.827 4.170 0.000 0.000 0.307 172 I C -0.459 175.556 176.117 -0.171 0.000 1.033 172 I CA -0.883 60.284 61.300 -0.221 0.000 1.071 172 I CB 1.963 39.782 38.000 -0.301 0.000 1.255 172 I HN 0.470 nan 8.210 nan 0.000 0.445 173 E N 1.959 122.055 120.200 -0.173 0.000 2.408 173 E HA 0.326 4.676 4.350 0.000 0.000 0.275 173 E C -1.080 175.415 176.600 -0.175 0.000 0.935 173 E CA -0.817 55.455 56.400 -0.214 0.000 0.775 173 E CB 1.376 30.891 29.700 -0.308 0.000 1.277 173 E HN 0.810 nan 8.360 nan 0.000 0.455 174 H N 1.955 121.073 119.070 0.081 0.000 2.913 174 H HA 0.014 4.571 4.556 0.000 0.000 0.365 174 H C -0.175 175.271 175.328 0.197 0.000 1.155 174 H CA 0.203 56.397 56.048 0.244 0.000 1.417 174 H CB 0.631 30.631 29.762 0.397 0.000 1.386 174 H HN 0.564 nan 8.280 nan 0.000 0.614 175 D N 0.420 121.024 120.400 0.340 0.000 2.162 175 D HA -0.050 4.590 4.640 0.000 0.000 0.203 175 D C 0.763 177.200 176.300 0.228 0.000 0.967 175 D CA 1.533 55.658 54.000 0.209 0.000 0.840 175 D CB 0.351 41.267 40.800 0.194 0.000 0.972 175 D HN 0.661 nan 8.370 nan 0.000 0.482 176 S N -1.059 114.835 115.700 0.323 0.000 2.703 176 S HA 0.495 4.965 4.470 0.000 0.000 0.273 176 S C -0.962 173.769 174.600 0.218 0.000 1.178 176 S CA -0.848 57.510 58.200 0.265 0.000 0.838 176 S CB 1.885 65.171 63.200 0.144 0.000 1.178 176 S HN -0.007 nan 8.310 nan 0.000 0.494 177 V N -1.364 118.605 119.914 0.093 0.000 2.962 177 V HA 0.950 5.071 4.120 0.000 0.000 0.313 177 V C -1.856 174.215 176.094 -0.039 0.000 1.099 177 V CA -0.429 61.842 62.300 -0.047 0.000 0.971 177 V CB 1.752 33.484 31.823 -0.152 0.000 1.028 177 V HN 1.145 nan 8.190 nan 0.000 0.430 178 D N 2.115 122.470 120.400 -0.075 0.000 2.548 178 D HA 0.538 5.178 4.640 0.000 0.000 0.214 178 D C 0.563 176.823 176.300 -0.066 0.000 1.345 178 D CA 0.205 54.176 54.000 -0.048 0.000 0.945 178 D CB 1.984 42.772 40.800 -0.020 0.000 1.499 178 D HN 0.958 nan 8.370 nan 0.000 0.579 179 A N 3.211 125.991 122.820 -0.067 0.000 2.194 179 A HA -0.186 4.134 4.320 0.000 0.000 0.220 179 A C 1.595 179.156 177.584 -0.038 0.000 1.162 179 A CA 1.274 53.274 52.037 -0.062 0.000 0.674 179 A CB -0.111 18.860 19.000 -0.049 0.000 0.789 179 A HN 0.501 nan 8.150 nan 0.000 0.470 180 Q N -0.617 119.166 119.800 -0.029 0.000 2.398 180 Q HA 0.089 4.430 4.340 0.000 0.000 0.204 180 Q C 1.003 176.993 176.000 -0.016 0.000 0.932 180 Q CA 0.824 56.615 55.803 -0.021 0.000 0.916 180 Q CB -0.556 28.169 28.738 -0.021 0.000 1.024 180 Q HN 0.660 nan 8.270 nan 0.000 0.504 181 V N -0.623 119.287 119.914 -0.006 0.000 2.904 181 V HA 0.514 4.634 4.120 0.000 0.000 0.305 181 V C 0.411 176.548 176.094 0.071 0.000 1.067 181 V CA -0.968 61.344 62.300 0.020 0.000 1.044 181 V CB 1.443 33.293 31.823 0.045 0.000 1.050 181 V HN 0.199 nan 8.190 nan 0.000 0.475 182 S N 4.273 120.038 115.700 0.108 0.000 2.562 182 S HA 0.386 4.856 4.470 0.000 0.000 0.281 182 S C -0.084 174.706 174.600 0.317 0.000 1.333 182 S CA -0.591 57.711 58.200 0.171 0.000 1.052 182 S CB -0.004 63.272 63.200 0.127 0.000 0.884 182 S HN 0.784 nan 8.310 nan 0.000 0.506 183 L N 2.610 123.929 121.223 0.159 0.000 2.456 183 L HA 0.259 4.599 4.340 0.000 0.000 0.272 183 L C 0.393 177.308 176.870 0.076 0.000 1.189 183 L CA -0.387 54.488 54.840 0.057 0.000 0.846 183 L CB 0.045 42.112 42.059 0.012 0.000 1.111 183 L HN 0.641 nan 8.230 nan 0.000 0.475 184 I N 4.502 124.923 120.570 -0.248 0.000 2.598 184 I HA 0.072 4.242 4.170 0.000 0.000 0.284 184 I C -1.868 174.184 176.117 -0.108 0.000 1.140 184 I CA -1.571 59.493 61.300 -0.392 0.000 1.420 184 I CB 0.264 37.843 38.000 -0.701 0.000 1.387 184 I HN 0.343 nan 8.210 nan 0.000 0.553 185 P HA 0.099 nan 4.420 nan 0.000 0.267 185 P C -0.939 176.357 177.300 -0.007 0.000 1.200 185 P CA -0.118 62.995 63.100 0.022 0.000 0.772 185 P CB 0.521 32.257 31.700 0.060 0.000 0.855 186 K N 0.868 121.267 120.400 -0.002 0.000 2.156 186 K HA 0.392 4.712 4.320 0.000 0.000 0.250 186 K C 1.683 178.286 176.600 0.005 0.000 0.955 186 K CA -0.555 55.729 56.287 -0.004 0.000 0.855 186 K CB 0.992 33.489 32.500 -0.006 0.000 1.101 186 K HN 0.466 nan 8.250 nan 0.000 0.434 187 G N 0.265 109.068 108.800 0.005 0.000 2.479 187 G HA2 -0.244 3.716 3.960 0.000 0.000 0.220 187 G HA3 -0.244 3.716 3.960 0.000 0.000 0.220 187 G C 1.184 176.089 174.900 0.008 0.000 1.115 187 G CA 1.432 46.537 45.100 0.008 0.000 0.757 187 G HN 0.730 nan 8.290 nan 0.000 0.560 188 T N -1.368 113.190 114.554 0.006 0.000 3.088 188 T HA 0.077 4.427 4.350 0.000 0.000 0.259 188 T C 0.475 175.179 174.700 0.007 0.000 1.122 188 T CA -0.068 62.035 62.100 0.006 0.000 1.095 188 T CB 0.056 68.927 68.868 0.005 0.000 0.930 188 T HN 0.064 nan 8.240 nan 0.000 0.508 189 D N 2.296 122.700 120.400 0.007 0.000 2.531 189 D HA 0.312 4.952 4.640 0.000 0.000 0.239 189 D C 1.553 177.858 176.300 0.009 0.000 1.144 189 D CA 1.442 55.447 54.000 0.009 0.000 0.869 189 D CB 0.075 40.883 40.800 0.013 0.000 1.160 189 D HN 0.454 nan 8.370 nan 0.000 0.484 190 G N 2.804 111.608 108.800 0.008 0.000 2.180 190 G HA2 -0.359 3.601 3.960 0.000 0.000 0.263 190 G HA3 -0.359 3.601 3.960 0.000 0.000 0.263 190 G C 0.350 175.253 174.900 0.006 0.000 0.989 190 G CA 0.104 45.208 45.100 0.007 0.000 0.692 190 G HN 0.532 nan 8.290 nan 0.000 0.526 191 R N 0.401 120.905 120.500 0.006 0.000 2.308 191 R HA 0.575 4.916 4.340 0.000 0.000 0.305 191 R C 0.836 177.139 176.300 0.005 0.000 1.053 191 R CA 0.206 56.309 56.100 0.006 0.000 0.957 191 R CB 1.046 31.349 30.300 0.006 0.000 1.022 191 R HN 0.418 nan 8.270 nan 0.000 0.461 192 A N 3.656 126.478 122.820 0.005 0.000 2.406 192 A HA 0.192 4.512 4.320 0.000 0.000 0.243 192 A C 0.536 178.122 177.584 0.004 0.000 1.082 192 A CA -0.516 51.523 52.037 0.004 0.000 0.786 192 A CB 0.136 19.138 19.000 0.004 0.000 1.029 192 A HN 0.876 nan 8.150 nan 0.000 0.495 193 I N 0.152 120.724 120.570 0.004 0.000 2.533 193 I HA 0.355 4.525 4.170 0.000 0.000 0.284 193 I C 0.611 176.731 176.117 0.004 0.000 1.109 193 I CA -0.472 60.831 61.300 0.004 0.000 1.412 193 I CB 0.523 38.526 38.000 0.004 0.000 1.396 193 I HN 0.728 nan 8.210 nan 0.000 0.543 194 R N 0.000 120.503 120.500 0.004 0.000 2.786 194 R HA 0.000 4.340 4.340 0.000 0.000 0.208 194 R CA 0.000 56.102 56.100 0.004 0.000 0.921 194 R CB 0.000 30.303 30.300 0.004 0.000 0.687 194 R HN 0.000 nan 8.270 nan 0.000 0.535