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 3cqo_1_A DATA FIRST_RESID 1 DATA SEQUENCE YNYKNVALRG KATQSARYLH THGAAYNAID GNRNSDFEAG ScTHTVEQTN DATA SEQUENCE PWWRVDLLEP YIVTSITITN RGDCCPERLN GVEIHIGNSL QENGVANPRV DATA SEQUENCE GVISHIPAGI SHTISFTERV EGRYVTVLLP GTNKVLTLcE VEVHGYRAPT DATA SEQUENCE GENLALKGKA TQSSLFESGI AYNAIDGNQA NNWEMAScTH TKNTMDPWWR DATA SEQUENCE MDLSQTHRVF SVKVTNRDSF EKRINGAEIR IGDSLDNNGN HNPRcAVITS DATA SEQUENCE IPAGASTEFQ cNGMDGRYVN IVIPGREEYL TLcEVEVYGS VLD 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 1 Y C 0.000 175.660 175.900 -0.400 0.000 1.272 1 Y CA 0.000 57.846 58.100 -0.424 0.000 1.940 1 Y CB 0.000 38.256 38.460 -0.341 0.000 1.050 2 N N 1.063 119.211 118.700 -0.919 0.000 3.251 2 N HA -0.177 4.563 4.740 -0.001 0.000 0.258 2 N C -1.320 173.709 175.510 -0.801 0.000 1.076 2 N CA 0.454 53.076 53.050 -0.713 0.000 0.671 2 N CB -1.792 36.362 38.487 -0.554 0.000 1.089 2 N HN 0.577 nan 8.380 nan 0.000 0.583 3 Y N 0.947 121.156 120.300 -0.152 0.000 2.550 3 Y HA 0.181 4.731 4.550 -0.000 0.000 0.343 3 Y C 1.627 177.633 175.900 0.177 0.000 1.245 3 Y CA 0.197 58.410 58.100 0.190 0.000 1.462 3 Y CB 0.566 39.256 38.460 0.383 0.000 1.340 3 Y HN 0.059 nan 8.280 nan 0.000 0.604 4 K N 1.192 121.840 120.400 0.413 0.000 2.095 4 K HA 0.134 4.453 4.320 -0.001 0.000 0.252 4 K C -0.455 176.299 176.600 0.257 0.000 0.977 4 K CA -0.918 55.544 56.287 0.291 0.000 0.900 4 K CB 0.935 33.555 32.500 0.199 0.000 1.060 4 K HN 0.679 nan 8.250 nan 0.000 0.449 5 N N 1.950 120.703 118.700 0.089 0.000 2.549 5 N HA -0.018 4.722 4.740 -0.001 0.000 0.267 5 N C 0.936 176.357 175.510 -0.148 0.000 1.182 5 N CA -0.361 52.549 53.050 -0.234 0.000 1.019 5 N CB 0.417 38.786 38.487 -0.197 0.000 1.380 5 N HN 0.441 nan 8.380 nan 0.000 0.505 6 V N 1.521 121.323 119.914 -0.187 0.000 3.078 6 V HA -0.069 4.050 4.120 -0.001 0.000 0.265 6 V C 2.036 177.963 176.094 -0.277 0.000 1.122 6 V CA 1.537 63.666 62.300 -0.286 0.000 1.141 6 V CB -0.889 30.527 31.823 -0.677 0.000 0.735 6 V HN 0.588 nan 8.190 nan 0.000 0.498 7 A N 0.836 123.534 122.820 -0.202 0.000 2.015 7 A HA 0.046 4.365 4.320 -0.001 0.000 0.219 7 A C 2.089 179.638 177.584 -0.059 0.000 1.163 7 A CA 1.753 53.726 52.037 -0.107 0.000 0.646 7 A CB -0.615 18.363 19.000 -0.038 0.000 0.806 7 A HN 0.608 nan 8.150 nan 0.000 0.448 8 L N -1.087 120.097 121.223 -0.066 0.000 2.456 8 L HA -0.111 4.228 4.340 -0.001 0.000 0.224 8 L C 2.377 179.243 176.870 -0.007 0.000 1.148 8 L CA 0.789 55.609 54.840 -0.032 0.000 0.825 8 L CB -0.299 41.745 42.059 -0.025 0.000 0.937 8 L HN 0.355 nan 8.230 nan 0.000 0.450 9 R N -0.513 119.972 120.500 -0.026 0.000 2.280 9 R HA 0.148 4.487 4.340 -0.001 0.000 0.195 9 R C 1.209 177.517 176.300 0.013 0.000 0.935 9 R CA 0.305 56.407 56.100 0.004 0.000 1.033 9 R CB 0.134 30.437 30.300 0.005 0.000 0.964 9 R HN 0.293 nan 8.270 nan 0.000 0.489 10 G N 0.570 109.368 108.800 -0.004 0.000 2.606 10 G HA2 0.309 4.268 3.960 -0.001 0.000 0.262 10 G HA3 0.309 4.268 3.960 -0.001 0.000 0.262 10 G C -0.646 174.279 174.900 0.042 0.000 1.394 10 G CA -0.436 44.667 45.100 0.006 0.000 1.044 10 G HN -0.129 nan 8.290 nan 0.000 0.553 11 K N -0.210 120.210 120.400 0.033 0.000 2.345 11 K HA 0.657 4.977 4.320 -0.001 0.000 0.255 11 K C -0.561 176.044 176.600 0.008 0.000 0.934 11 K CA -0.505 55.818 56.287 0.061 0.000 0.801 11 K CB 2.013 34.547 32.500 0.058 0.000 1.137 11 K HN 0.597 nan 8.250 nan 0.000 0.424 12 A N 1.382 124.226 122.820 0.040 0.000 2.320 12 A HA 0.789 5.109 4.320 -0.001 0.000 0.334 12 A C -0.343 177.201 177.584 -0.067 0.000 1.147 12 A CA -0.439 51.538 52.037 -0.098 0.000 0.820 12 A CB 1.571 20.648 19.000 0.127 0.000 1.218 12 A HN 0.592 nan 8.150 nan 0.000 0.482 13 T N -0.278 114.129 114.554 -0.245 0.000 2.802 13 T HA 0.590 4.940 4.350 -0.001 0.000 0.311 13 T C -1.516 173.077 174.700 -0.178 0.000 1.405 13 T CA -0.429 61.621 62.100 -0.085 0.000 1.016 13 T CB 1.385 70.270 68.868 0.028 0.000 1.352 13 T HN 1.051 nan 8.240 nan 0.000 0.498 14 Q N 0.570 120.263 119.800 -0.179 0.000 2.544 14 Q HA 0.610 4.949 4.340 -0.001 0.000 0.291 14 Q C 0.931 176.358 176.000 -0.955 0.000 1.068 14 Q CA -0.482 55.054 55.803 -0.445 0.000 0.785 14 Q CB 1.333 30.042 28.738 -0.047 0.000 1.481 14 Q HN 0.623 nan 8.270 nan 0.000 0.430 15 S N 0.498 115.264 115.700 -1.557 0.000 2.351 15 S HA 0.034 4.504 4.470 -0.001 0.000 0.220 15 S C 0.760 175.083 174.600 -0.461 0.000 1.035 15 S CA 0.855 58.255 58.200 -1.332 0.000 1.031 15 S CB -0.372 62.073 63.200 -1.258 0.000 0.928 15 S HN 1.001 nan 8.310 nan 0.000 0.433 16 A N 0.546 123.191 122.820 -0.291 0.000 2.480 16 A HA 0.655 4.975 4.320 -0.001 0.000 0.289 16 A C -0.439 177.131 177.584 -0.022 0.000 1.044 16 A CA -0.775 51.200 52.037 -0.104 0.000 0.761 16 A CB 1.036 20.005 19.000 -0.052 0.000 1.289 16 A HN 0.416 nan 8.150 nan 0.000 0.401 17 R N 2.228 122.740 120.500 0.021 0.000 2.389 17 R HA 0.319 4.658 4.340 -0.001 0.000 0.295 17 R C -0.671 175.713 176.300 0.139 0.000 1.075 17 R CA -0.295 55.865 56.100 0.100 0.000 1.005 17 R CB 0.326 30.682 30.300 0.093 0.000 0.987 17 R HN 0.774 nan 8.270 nan 0.000 0.452 18 Y N 4.631 124.958 120.300 0.044 0.000 2.497 18 Y HA 0.054 4.603 4.550 -0.001 0.000 0.334 18 Y C -0.196 175.707 175.900 0.005 0.000 1.199 18 Y CA -0.085 58.002 58.100 -0.022 0.000 1.425 18 Y CB 0.584 38.915 38.460 -0.214 0.000 1.291 18 Y HN 0.555 nan 8.280 nan 0.000 0.562 19 L N 8.166 129.069 121.223 -0.534 0.000 2.505 19 L HA 0.080 4.420 4.340 -0.001 0.000 0.275 19 L C -0.193 176.379 176.870 -0.497 0.000 1.264 19 L CA 0.536 55.120 54.840 -0.427 0.000 1.148 19 L CB -1.090 40.764 42.059 -0.342 0.000 1.377 19 L HN 0.623 nan 8.230 nan 0.000 0.442 20 H N 0.395 119.288 119.070 -0.295 0.000 3.079 20 H HA 0.088 4.644 4.556 -0.001 0.000 0.356 20 H C 0.604 175.965 175.328 0.054 0.000 1.221 20 H CA 0.077 56.066 56.048 -0.098 0.000 1.185 20 H CB 2.044 31.853 29.762 0.078 0.000 1.882 20 H HN 0.390 nan 8.280 nan 0.000 0.543 21 T N -0.063 114.616 114.554 0.207 0.000 2.995 21 T HA -0.096 4.254 4.350 -0.001 0.000 0.269 21 T C 0.825 175.775 174.700 0.416 0.000 1.091 21 T CA 1.222 63.482 62.100 0.267 0.000 1.128 21 T CB -0.145 68.846 68.868 0.205 0.000 0.891 21 T HN 0.526 nan 8.240 nan 0.000 0.492 22 H N 0.449 119.717 119.070 0.329 0.000 2.529 22 H HA 0.484 5.040 4.556 -0.000 0.000 0.277 22 H C 1.832 177.092 175.328 -0.113 0.000 1.004 22 H CA -0.364 55.649 56.048 -0.059 0.000 1.167 22 H CB -0.013 29.483 29.762 -0.445 0.000 1.445 22 H HN 0.517 nan 8.280 nan 0.000 0.554 23 G N -0.226 108.754 108.800 0.300 0.000 3.605 23 G HA2 0.384 4.344 3.960 -0.001 0.000 0.277 23 G HA3 0.384 4.344 3.960 -0.001 0.000 0.277 23 G C 0.399 175.471 174.900 0.287 0.000 1.093 23 G CA 0.165 45.503 45.100 0.397 0.000 0.821 23 G HN 0.439 nan 8.290 nan 0.000 0.532 24 A N 0.071 123.018 122.820 0.212 0.000 2.520 24 A HA 0.533 4.852 4.320 -0.001 0.000 0.235 24 A C 1.860 179.603 177.584 0.266 0.000 1.065 24 A CA 0.541 52.705 52.037 0.212 0.000 0.764 24 A CB 0.513 19.626 19.000 0.188 0.000 1.002 24 A HN 0.895 nan 8.150 nan 0.000 0.502 25 A N 1.380 124.377 122.820 0.296 0.000 2.019 25 A HA -0.111 4.209 4.320 -0.001 0.000 0.219 25 A C 1.838 179.722 177.584 0.500 0.000 1.164 25 A CA 1.863 54.169 52.037 0.448 0.000 0.644 25 A CB -0.829 18.372 19.000 0.334 0.000 0.805 25 A HN 1.252 nan 8.150 nan 0.000 0.449 26 Y N 1.871 122.310 120.300 0.232 0.000 2.241 26 Y HA -0.282 4.268 4.550 -0.001 0.000 0.286 26 Y C 1.925 177.925 175.900 0.166 0.000 1.166 26 Y CA 2.017 60.226 58.100 0.183 0.000 1.203 26 Y CB -0.335 38.185 38.460 0.101 0.000 0.977 26 Y HN 0.366 nan 8.280 nan 0.000 0.529 27 N N 0.687 119.466 118.700 0.131 0.000 2.258 27 N HA -0.197 4.543 4.740 -0.001 0.000 0.187 27 N C 1.820 177.262 175.510 -0.114 0.000 1.012 27 N CA 1.404 54.445 53.050 -0.015 0.000 0.870 27 N CB -0.680 37.838 38.487 0.051 0.000 0.977 27 N HN 0.555 nan 8.380 nan 0.000 0.434 28 A N 0.620 123.389 122.820 -0.086 0.000 2.167 28 A HA 0.058 4.378 4.320 -0.001 0.000 0.214 28 A C 1.486 178.987 177.584 -0.138 0.000 1.151 28 A CA 0.393 52.294 52.037 -0.227 0.000 0.735 28 A CB -0.430 18.164 19.000 -0.678 0.000 0.802 28 A HN 0.448 nan 8.150 nan 0.000 0.467 29 I N -3.521 116.986 120.570 -0.106 0.000 3.326 29 I HA 0.292 4.462 4.170 -0.001 0.000 0.336 29 I C 0.027 175.976 176.117 -0.280 0.000 1.543 29 I CA -0.137 61.097 61.300 -0.111 0.000 1.013 29 I CB 0.600 38.619 38.000 0.031 0.000 1.468 29 I HN 0.065 nan 8.210 nan 0.000 0.515 30 D N 0.995 121.201 120.400 -0.322 0.000 2.363 30 D HA 0.122 4.762 4.640 -0.001 0.000 0.214 30 D C 1.391 177.622 176.300 -0.115 0.000 1.093 30 D CA 0.377 54.197 54.000 -0.300 0.000 0.837 30 D CB 0.423 41.046 40.800 -0.296 0.000 0.948 30 D HN 0.540 nan 8.370 nan 0.000 0.507 31 G N 0.800 109.543 108.800 -0.095 0.000 2.176 31 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.252 31 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.252 31 G C -0.196 174.682 174.900 -0.036 0.000 1.024 31 G CA 0.113 45.184 45.100 -0.050 0.000 0.755 31 G HN 0.596 nan 8.290 nan 0.000 0.507 32 N N -0.585 118.086 118.700 -0.048 0.000 2.410 32 N HA 0.385 5.125 4.740 -0.001 0.000 0.287 32 N C 1.028 176.514 175.510 -0.041 0.000 1.044 32 N CA -0.923 52.106 53.050 -0.035 0.000 0.881 32 N CB 0.942 39.411 38.487 -0.030 0.000 1.405 32 N HN 0.213 nan 8.380 nan 0.000 0.490 33 R N 1.772 122.254 120.500 -0.030 0.000 2.320 33 R HA 0.121 4.461 4.340 -0.001 0.000 0.211 33 R C 0.098 176.383 176.300 -0.025 0.000 0.931 33 R CA -0.163 55.918 56.100 -0.032 0.000 1.071 33 R CB -0.234 30.052 30.300 -0.023 0.000 1.025 33 R HN 0.553 nan 8.270 nan 0.000 0.495 34 N N 1.597 120.285 118.700 -0.019 0.000 2.332 34 N HA -0.106 4.633 4.740 -0.001 0.000 0.274 34 N C 0.898 176.406 175.510 -0.002 0.000 1.351 34 N CA -0.134 52.911 53.050 -0.008 0.000 0.875 34 N CB 0.535 39.018 38.487 -0.007 0.000 1.140 34 N HN 0.123 nan 8.380 nan 0.000 0.489 35 S N 1.515 117.217 115.700 0.005 0.000 2.593 35 S HA -0.055 4.414 4.470 -0.001 0.000 0.217 35 S C 0.177 174.805 174.600 0.046 0.000 0.966 35 S CA -0.299 57.910 58.200 0.014 0.000 0.914 35 S CB 0.210 63.410 63.200 -0.000 0.000 0.776 35 S HN 0.612 nan 8.310 nan 0.000 0.523 36 D N 1.046 121.477 120.400 0.052 0.000 2.380 36 D HA 0.220 4.860 4.640 -0.001 0.000 0.230 36 D C 0.459 176.828 176.300 0.117 0.000 1.154 36 D CA -1.034 53.014 54.000 0.082 0.000 0.859 36 D CB 0.137 40.972 40.800 0.058 0.000 1.045 36 D HN 0.076 nan 8.370 nan 0.000 0.495 37 F N 3.427 123.389 119.950 0.019 0.000 2.184 37 F HA -0.203 4.324 4.527 -0.000 0.000 0.301 37 F C 1.751 177.610 175.800 0.099 0.000 1.076 37 F CA 1.471 59.492 58.000 0.036 0.000 1.295 37 F CB 0.316 39.316 39.000 0.001 0.000 1.026 37 F HN 0.437 nan 8.300 nan 0.000 0.494 38 E N 0.019 120.266 120.200 0.077 0.000 2.338 38 E HA -0.078 4.271 4.350 -0.001 0.000 0.197 38 E C 2.233 178.907 176.600 0.124 0.000 1.007 38 E CA 0.844 57.265 56.400 0.035 0.000 0.849 38 E CB -0.584 29.157 29.700 0.068 0.000 0.774 38 E HN 0.501 nan 8.360 nan 0.000 0.506 39 A N 0.138 123.005 122.820 0.077 0.000 2.119 39 A HA 0.237 4.557 4.320 -0.001 0.000 0.216 39 A C 1.745 179.329 177.584 0.000 0.000 1.152 39 A CA 1.104 53.176 52.037 0.057 0.000 0.708 39 A CB -0.136 18.876 19.000 0.020 0.000 0.805 39 A HN 0.270 nan 8.150 nan 0.000 0.460 40 G N -1.357 107.420 108.800 -0.038 0.000 2.132 40 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.228 40 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.228 40 G C 0.600 175.380 174.900 -0.199 0.000 1.000 40 G CA 0.700 45.612 45.100 -0.314 0.000 0.693 40 G HN 0.990 nan 8.290 nan 0.000 0.515 41 S N -0.983 114.646 115.700 -0.120 0.000 2.663 41 S HA 0.513 4.983 4.470 -0.001 0.000 0.243 41 S C 0.767 175.337 174.600 -0.050 0.000 1.009 41 S CA 0.566 58.724 58.200 -0.069 0.000 0.988 41 S CB -0.254 62.916 63.200 -0.050 0.000 0.896 41 S HN 0.688 nan 8.310 nan 0.000 0.502 42 c N 1.248 119.827 118.600 -0.035 0.000 2.719 42 c HA 0.822 5.391 4.570 -0.001 0.000 0.327 42 c C 0.690 174.870 174.090 0.150 0.000 1.238 42 c CA -0.836 55.528 56.329 0.057 0.000 1.727 42 c CB 1.272 43.901 42.510 0.198 0.000 2.256 42 c HN 0.603 nan 8.230 nan 0.000 0.489 43 T N -1.444 113.190 114.554 0.133 0.000 2.897 43 T HA 0.653 5.002 4.350 -0.001 0.000 0.278 43 T C -0.888 173.995 174.700 0.305 0.000 0.981 43 T CA -0.160 62.059 62.100 0.197 0.000 0.973 43 T CB 1.257 70.157 68.868 0.053 0.000 1.092 43 T HN 0.879 nan 8.240 nan 0.000 0.543 44 H N 0.595 119.768 119.070 0.171 0.000 3.184 44 H HA 0.310 4.866 4.556 -0.001 0.000 0.317 44 H C -0.705 174.674 175.328 0.086 0.000 1.065 44 H CA -0.352 55.737 56.048 0.067 0.000 1.462 44 H CB 1.282 31.092 29.762 0.081 0.000 2.037 44 H HN 1.118 nan 8.280 nan 0.000 0.431 45 T N 0.753 115.450 114.554 0.239 0.000 2.912 45 T HA 0.593 4.943 4.350 -0.001 0.000 0.280 45 T C 0.906 175.747 174.700 0.236 0.000 0.989 45 T CA -0.260 61.941 62.100 0.169 0.000 0.995 45 T CB 1.367 70.240 68.868 0.009 0.000 1.077 45 T HN 0.371 nan 8.240 nan 0.000 0.531 46 V N -1.003 119.014 119.914 0.172 0.000 3.441 46 V HA 0.384 4.503 4.120 -0.001 0.000 0.300 46 V C 0.486 176.626 176.094 0.077 0.000 1.091 46 V CA -1.004 61.407 62.300 0.185 0.000 1.099 46 V CB 0.026 31.936 31.823 0.145 0.000 1.138 46 V HN 1.077 nan 8.190 nan 0.000 0.471 47 E N 1.707 121.944 120.200 0.060 0.000 2.217 47 E HA 0.387 4.737 4.350 -0.001 0.000 0.279 47 E C -0.179 176.435 176.600 0.024 0.000 1.068 47 E CA -0.255 56.154 56.400 0.015 0.000 0.882 47 E CB 0.395 30.100 29.700 0.008 0.000 1.039 47 E HN 0.890 nan 8.360 nan 0.000 0.418 48 Q N 1.872 121.680 119.800 0.014 0.000 2.893 48 Q HA 0.440 4.780 4.340 -0.001 0.000 0.331 48 Q C -1.102 174.912 176.000 0.024 0.000 0.893 48 Q CA -1.072 54.744 55.803 0.021 0.000 0.783 48 Q CB 1.100 29.851 28.738 0.021 0.000 1.440 48 Q HN 0.230 nan 8.270 nan 0.000 0.508 49 T N 2.014 116.589 114.554 0.035 0.000 2.771 49 T HA 0.293 4.642 4.350 -0.001 0.000 0.291 49 T C -0.571 174.169 174.700 0.066 0.000 0.954 49 T CA -0.187 61.938 62.100 0.043 0.000 1.045 49 T CB -0.091 68.801 68.868 0.041 0.000 0.917 49 T HN 0.724 nan 8.240 nan 0.000 0.484 50 N N 2.176 120.920 118.700 0.073 0.000 2.714 50 N HA -0.112 4.627 4.740 -0.001 0.000 0.253 50 N C -2.676 172.935 175.510 0.168 0.000 1.024 50 N CA 0.241 53.360 53.050 0.116 0.000 0.726 50 N CB -0.884 37.676 38.487 0.122 0.000 0.908 50 N HN 0.434 nan 8.380 nan 0.000 0.542 51 P HA 0.157 nan 4.420 nan 0.000 0.271 51 P C 0.058 177.445 177.300 0.144 0.000 1.218 51 P CA -0.045 63.076 63.100 0.035 0.000 0.780 51 P CB 0.526 32.218 31.700 -0.014 0.000 0.901 52 W N 1.577 122.935 121.300 0.096 0.000 3.047 52 W HA 0.595 5.255 4.660 -0.001 0.000 0.341 52 W C -2.442 174.208 176.519 0.219 0.000 1.225 52 W CA -1.032 56.393 57.345 0.134 0.000 1.150 52 W CB 0.918 30.423 29.460 0.076 0.000 1.470 52 W HN 0.485 nan 8.180 nan 0.000 0.578 53 W N 2.884 124.433 121.300 0.415 0.000 3.138 53 W HA 0.653 5.312 4.660 -0.001 0.000 0.331 53 W C -1.487 175.289 176.519 0.428 0.000 1.166 53 W CA -0.973 56.551 57.345 0.297 0.000 1.212 53 W CB 1.882 31.419 29.460 0.130 0.000 1.399 53 W HN 0.576 nan 8.180 nan 0.000 0.514 54 R N 4.741 124.965 120.500 -0.459 0.000 2.698 54 R HA 0.748 5.087 4.340 -0.001 0.000 0.275 54 R C -2.305 173.403 176.300 -0.986 0.000 1.001 54 R CA -0.787 55.015 56.100 -0.496 0.000 0.896 54 R CB 2.387 32.644 30.300 -0.072 0.000 1.218 54 R HN 0.439 nan 8.270 nan 0.000 0.462 55 V N 2.851 122.374 119.914 -0.651 0.000 2.604 55 V HA 0.402 4.521 4.120 -0.001 0.000 0.305 55 V C -1.443 174.591 176.094 -0.100 0.000 1.043 55 V CA -0.591 61.474 62.300 -0.392 0.000 0.888 55 V CB 1.923 33.630 31.823 -0.193 0.000 0.995 55 V HN 0.838 nan 8.190 nan 0.000 0.429 56 D N 4.761 125.132 120.400 -0.050 0.000 2.280 56 D HA 0.341 4.981 4.640 -0.001 0.000 0.236 56 D C 0.667 176.914 176.300 -0.090 0.000 1.082 56 D CA -0.199 53.775 54.000 -0.043 0.000 0.834 56 D CB 1.707 42.535 40.800 0.047 0.000 1.100 56 D HN 0.544 nan 8.370 nan 0.000 0.486 57 L N 4.140 125.278 121.223 -0.142 0.000 2.591 57 L HA 0.142 4.481 4.340 -0.001 0.000 0.228 57 L C 1.468 178.350 176.870 0.020 0.000 1.133 57 L CA -0.024 54.768 54.840 -0.080 0.000 0.880 57 L CB -0.262 41.730 42.059 -0.113 0.000 1.033 57 L HN 0.556 nan 8.230 nan 0.000 0.450 58 L N -2.060 119.120 121.223 -0.070 0.000 4.733 58 L HA -0.310 4.030 4.340 -0.001 0.000 0.388 58 L C -0.005 176.837 176.870 -0.047 0.000 0.773 58 L CA 1.214 56.029 54.840 -0.041 0.000 2.353 58 L CB -1.194 40.880 42.059 0.025 0.000 1.139 58 L HN 0.402 nan 8.230 nan 0.000 0.635 59 E N -0.275 119.930 120.200 0.008 0.000 2.433 59 E HA 0.437 4.786 4.350 -0.001 0.000 0.278 59 E C -2.647 173.919 176.600 -0.056 0.000 0.976 59 E CA -1.821 54.545 56.400 -0.056 0.000 0.793 59 E CB 2.030 31.668 29.700 -0.105 0.000 1.311 59 E HN -0.089 nan 8.360 nan 0.000 0.460 60 P HA 0.092 nan 4.420 nan 0.000 0.276 60 P C -1.363 175.800 177.300 -0.228 0.000 1.235 60 P CA 0.212 63.241 63.100 -0.118 0.000 0.772 60 P CB 0.360 31.989 31.700 -0.118 0.000 0.871 61 Y N 1.295 121.517 120.300 -0.130 0.000 2.536 61 Y HA 0.458 5.007 4.550 -0.001 0.000 0.347 61 Y C 0.700 176.458 175.900 -0.237 0.000 1.000 61 Y CA -1.007 56.998 58.100 -0.159 0.000 1.051 61 Y CB 2.020 40.407 38.460 -0.121 0.000 1.259 61 Y HN 0.177 nan 8.280 nan 0.000 0.468 62 I N 3.214 123.627 120.570 -0.262 0.000 2.304 62 I HA 0.239 4.408 4.170 -0.001 0.000 0.291 62 I C -0.888 175.026 176.117 -0.339 0.000 1.018 62 I CA -0.613 60.447 61.300 -0.401 0.000 1.260 62 I CB 0.708 38.270 38.000 -0.730 0.000 1.390 62 I HN 0.217 nan 8.210 nan 0.000 0.475 63 V N 6.032 125.849 119.914 -0.162 0.000 2.406 63 V HA 0.106 4.226 4.120 -0.001 0.000 0.272 63 V C 1.167 177.304 176.094 0.070 0.000 1.043 63 V CA -0.119 62.160 62.300 -0.035 0.000 0.915 63 V CB 1.117 32.950 31.823 0.017 0.000 0.988 63 V HN 0.907 nan 8.190 nan 0.000 0.466 64 T N -0.083 114.501 114.554 0.049 0.000 3.037 64 T HA 0.207 4.557 4.350 -0.001 0.000 0.252 64 T C 0.596 175.400 174.700 0.173 0.000 1.073 64 T CA 0.502 62.640 62.100 0.064 0.000 1.091 64 T CB 0.222 68.904 68.868 -0.310 0.000 0.935 64 T HN 0.868 nan 8.240 nan 0.000 0.488 65 S N 0.771 116.588 115.700 0.196 0.000 2.611 65 S HA 0.619 5.089 4.470 -0.001 0.000 0.270 65 S C -1.586 173.105 174.600 0.152 0.000 1.131 65 S CA -1.328 56.888 58.200 0.026 0.000 0.826 65 S CB 0.933 64.128 63.200 -0.009 0.000 1.095 65 S HN 0.714 nan 8.310 nan 0.000 0.461 66 I N -0.877 119.726 120.570 0.056 0.000 2.686 66 I HA 0.790 4.959 4.170 -0.001 0.000 0.295 66 I C -1.150 175.011 176.117 0.072 0.000 1.114 66 I CA -0.802 60.567 61.300 0.114 0.000 1.038 66 I CB 2.327 40.425 38.000 0.164 0.000 1.238 66 I HN 0.607 nan 8.210 nan 0.000 0.420 67 T N 5.994 120.597 114.554 0.081 0.000 2.841 67 T HA 0.630 4.980 4.350 -0.001 0.000 0.285 67 T C -0.373 174.341 174.700 0.023 0.000 0.991 67 T CA -0.308 61.827 62.100 0.058 0.000 0.966 67 T CB 1.590 70.507 68.868 0.082 0.000 0.962 67 T HN 0.406 nan 8.240 nan 0.000 0.438 68 I N 2.779 123.365 120.570 0.026 0.000 2.406 68 I HA 0.322 4.492 4.170 -0.001 0.000 0.290 68 I C 0.036 176.136 176.117 -0.029 0.000 0.999 68 I CA -0.712 60.573 61.300 -0.025 0.000 1.124 68 I CB 1.963 39.945 38.000 -0.031 0.000 1.289 68 I HN 0.500 nan 8.210 nan 0.000 0.441 69 T N 4.867 119.381 114.554 -0.066 0.000 2.743 69 T HA 0.221 4.571 4.350 -0.001 0.000 0.292 69 T C 0.030 174.683 174.700 -0.080 0.000 0.972 69 T CA -0.461 61.604 62.100 -0.059 0.000 0.967 69 T CB 0.610 69.445 68.868 -0.056 0.000 0.926 69 T HN 0.412 nan 8.240 nan 0.000 0.459 70 N N 2.104 120.759 118.700 -0.075 0.000 2.445 70 N HA 0.186 4.926 4.740 -0.001 0.000 0.264 70 N C 0.197 175.666 175.510 -0.069 0.000 1.227 70 N CA -0.837 52.158 53.050 -0.092 0.000 0.963 70 N CB 0.740 39.157 38.487 -0.117 0.000 1.188 70 N HN 0.489 nan 8.380 nan 0.000 0.491 71 R N 0.037 120.494 120.500 -0.071 0.000 2.623 71 R HA 0.175 4.514 4.340 -0.001 0.000 0.271 71 R C 0.882 177.165 176.300 -0.028 0.000 1.043 71 R CA 0.621 56.698 56.100 -0.038 0.000 1.083 71 R CB 0.077 30.336 30.300 -0.067 0.000 0.974 71 R HN 0.755 nan 8.270 nan 0.000 0.436 72 G N 2.185 110.985 108.800 0.000 0.000 2.747 72 G HA2 -0.136 3.823 3.960 -0.001 0.000 0.202 72 G HA3 -0.136 3.823 3.960 -0.001 0.000 0.202 72 G C 0.676 175.583 174.900 0.012 0.000 1.090 72 G CA 0.284 45.385 45.100 0.002 0.000 0.779 72 G HN 0.822 nan 8.290 nan 0.000 0.535 73 D N 0.201 120.619 120.400 0.030 0.000 2.219 73 D HA -0.030 4.610 4.640 -0.001 0.000 0.205 73 D C 1.320 177.630 176.300 0.017 0.000 0.970 73 D CA 1.034 55.055 54.000 0.035 0.000 0.851 73 D CB -0.472 40.367 40.800 0.066 0.000 0.943 73 D HN 0.472 nan 8.370 nan 0.000 0.488 74 C N -3.075 116.223 119.300 -0.003 0.000 3.211 74 C HA 0.416 4.875 4.460 -0.001 0.000 0.350 74 C C -0.043 174.917 174.990 -0.049 0.000 1.413 74 C CA -0.642 58.363 59.018 -0.021 0.000 1.203 74 C CB 0.823 28.548 27.740 -0.025 0.000 1.506 74 C HN 0.505 nan 8.230 nan 0.000 0.448 75 C N 0.326 119.595 119.300 -0.051 0.000 3.886 75 C HA -0.096 4.364 4.460 -0.001 0.000 0.295 75 C C -0.262 174.686 174.990 -0.071 0.000 1.411 75 C CA 0.673 59.648 59.018 -0.071 0.000 2.059 75 C CB -2.923 24.744 27.740 -0.121 0.000 1.329 75 C HN 0.983 nan 8.230 nan 0.000 0.670 76 P HA -0.133 nan 4.420 nan 0.000 0.221 76 P C 1.591 178.886 177.300 -0.007 0.000 1.150 76 P CA 2.155 65.232 63.100 -0.038 0.000 0.800 76 P CB 0.046 31.736 31.700 -0.017 0.000 0.787 77 E N 1.170 121.401 120.200 0.051 0.000 2.418 77 E HA -0.149 4.201 4.350 -0.001 0.000 0.197 77 E C 1.817 178.428 176.600 0.018 0.000 1.026 77 E CA 0.525 56.980 56.400 0.093 0.000 0.862 77 E CB -0.785 28.950 29.700 0.059 0.000 0.799 77 E HN 0.233 nan 8.360 nan 0.000 0.518 78 R N -0.007 120.470 120.500 -0.040 0.000 2.159 78 R HA -0.050 4.289 4.340 -0.001 0.000 0.237 78 R C 1.978 178.240 176.300 -0.064 0.000 1.131 78 R CA 1.092 57.149 56.100 -0.072 0.000 0.982 78 R CB -0.285 29.934 30.300 -0.136 0.000 0.868 78 R HN 0.128 nan 8.270 nan 0.000 0.453 79 L N 1.396 122.580 121.223 -0.065 0.000 2.599 79 L HA 0.089 4.429 4.340 -0.001 0.000 0.230 79 L C -0.535 176.313 176.870 -0.036 0.000 1.141 79 L CA 0.376 55.176 54.840 -0.066 0.000 0.877 79 L CB -0.428 41.570 42.059 -0.102 0.000 1.009 79 L HN -0.029 nan 8.230 nan 0.000 0.447 80 N N 1.210 119.914 118.700 0.006 0.000 2.412 80 N HA 0.256 4.996 4.740 -0.001 0.000 0.258 80 N C 1.252 176.768 175.510 0.010 0.000 1.236 80 N CA 1.014 54.084 53.050 0.033 0.000 0.882 80 N CB 0.313 38.835 38.487 0.058 0.000 1.066 80 N HN 0.317 nan 8.380 nan 0.000 0.465 81 G N 0.144 108.946 108.800 0.003 0.000 2.143 81 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.248 81 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.248 81 G C 0.142 175.049 174.900 0.011 0.000 0.991 81 G CA 0.254 45.357 45.100 0.006 0.000 0.689 81 G HN 0.612 nan 8.290 nan 0.000 0.522 82 V N 0.416 120.329 119.914 -0.002 0.000 2.673 82 V HA 0.459 4.578 4.120 -0.001 0.000 0.303 82 V C 0.599 176.710 176.094 0.029 0.000 1.046 82 V CA 0.398 62.711 62.300 0.021 0.000 1.126 82 V CB 0.939 32.763 31.823 0.001 0.000 0.934 82 V HN 0.421 nan 8.190 nan 0.000 0.487 83 E N 5.852 126.095 120.200 0.073 0.000 2.235 83 E HA 0.593 4.943 4.350 -0.001 0.000 0.265 83 E C -1.187 175.455 176.600 0.070 0.000 0.940 83 E CA -0.752 55.674 56.400 0.044 0.000 0.819 83 E CB 2.520 32.264 29.700 0.073 0.000 1.206 83 E HN 0.607 nan 8.360 nan 0.000 0.409 84 I N 1.972 122.521 120.570 -0.036 0.000 2.447 84 I HA 0.233 4.403 4.170 -0.001 0.000 0.287 84 I C -0.576 175.458 176.117 -0.138 0.000 1.023 84 I CA -0.586 60.736 61.300 0.036 0.000 1.083 84 I CB 1.162 39.229 38.000 0.112 0.000 1.245 84 I HN 0.314 nan 8.210 nan 0.000 0.434 85 H N 7.108 126.219 119.070 0.068 0.000 2.466 85 H HA 0.610 5.166 4.556 -0.001 0.000 0.338 85 H C -0.737 174.604 175.328 0.021 0.000 1.091 85 H CA -0.542 55.519 56.048 0.023 0.000 1.207 85 H CB 2.486 32.246 29.762 -0.002 0.000 1.466 85 H HN 0.373 nan 8.280 nan 0.000 0.493 86 I N 2.008 122.617 120.570 0.065 0.000 2.498 86 I HA 0.532 4.701 4.170 -0.001 0.000 0.290 86 I C 0.337 176.467 176.117 0.021 0.000 1.032 86 I CA -0.443 60.877 61.300 0.032 0.000 1.073 86 I CB 2.301 40.269 38.000 -0.053 0.000 1.251 86 I HN 0.734 nan 8.210 nan 0.000 0.426 87 G N 3.783 112.618 108.800 0.058 0.000 2.340 87 G HA2 0.124 4.084 3.960 -0.001 0.000 0.299 87 G HA3 0.124 4.084 3.960 -0.001 0.000 0.299 87 G C -0.727 174.248 174.900 0.124 0.000 1.291 87 G CA -0.467 44.664 45.100 0.051 0.000 0.841 87 G HN 0.445 nan 8.290 nan 0.000 0.500 88 N N -0.332 118.430 118.700 0.104 0.000 2.236 88 N HA 0.173 4.912 4.740 -0.001 0.000 0.196 88 N C 0.517 176.153 175.510 0.209 0.000 1.114 88 N CA 0.244 53.393 53.050 0.165 0.000 0.859 88 N CB 1.226 39.748 38.487 0.060 0.000 0.982 88 N HN 0.384 nan 8.380 nan 0.000 0.493 89 S N 0.201 115.952 115.700 0.086 0.000 2.585 89 S HA 0.412 4.882 4.470 -0.001 0.000 0.277 89 S C 0.742 175.202 174.600 -0.233 0.000 1.241 89 S CA -0.526 57.651 58.200 -0.039 0.000 1.041 89 S CB 0.956 64.119 63.200 -0.061 0.000 0.987 89 S HN 0.157 nan 8.310 nan 0.000 0.512 90 L N 2.931 123.963 121.223 -0.320 0.000 2.693 90 L HA 0.306 4.646 4.340 -0.001 0.000 0.235 90 L C 1.043 177.711 176.870 -0.336 0.000 1.127 90 L CA 0.027 54.563 54.840 -0.507 0.000 0.914 90 L CB 0.047 41.793 42.059 -0.522 0.000 1.193 90 L HN 0.728 nan 8.230 nan 0.000 0.502 91 Q N 1.558 121.217 119.800 -0.236 0.000 2.361 91 Q HA -0.073 4.267 4.340 -0.001 0.000 0.276 91 Q C -0.114 175.744 176.000 -0.236 0.000 1.022 91 Q CA 0.550 56.238 55.803 -0.192 0.000 0.898 91 Q CB 0.522 29.178 28.738 -0.136 0.000 1.246 91 Q HN 0.259 nan 8.270 nan 0.000 0.410 92 E N 2.558 122.623 120.200 -0.224 0.000 2.476 92 E HA -0.354 3.996 4.350 -0.001 0.000 0.251 92 E C -0.561 175.786 176.600 -0.421 0.000 1.130 92 E CA 0.522 56.763 56.400 -0.265 0.000 0.736 92 E CB -1.064 28.496 29.700 -0.234 0.000 1.298 92 E HN 0.835 nan 8.360 nan 0.000 0.400 93 N N -1.913 116.504 118.700 -0.471 0.000 2.714 93 N HA -0.289 4.451 4.740 -0.001 0.000 0.250 93 N C 0.797 175.907 175.510 -0.666 0.000 1.117 93 N CA 1.899 54.523 53.050 -0.711 0.000 0.719 93 N CB -1.379 36.336 38.487 -1.286 0.000 1.081 93 N HN 0.837 nan 8.380 nan 0.000 0.557 94 G N -2.079 106.433 108.800 -0.480 0.000 2.195 94 G HA2 -0.356 3.604 3.960 -0.001 0.000 0.246 94 G HA3 -0.356 3.604 3.960 -0.001 0.000 0.246 94 G C 0.816 175.534 174.900 -0.303 0.000 0.984 94 G CA 0.315 45.202 45.100 -0.354 0.000 0.633 94 G HN 0.375 nan 8.290 nan 0.000 0.525 95 V N 0.992 120.653 119.914 -0.421 0.000 3.078 95 V HA 0.132 4.252 4.120 -0.001 0.000 0.265 95 V C 2.936 178.780 176.094 -0.417 0.000 1.122 95 V CA 2.555 64.524 62.300 -0.552 0.000 1.141 95 V CB -0.317 31.210 31.823 -0.494 0.000 0.735 95 V HN 0.916 nan 8.190 nan 0.000 0.498 96 A N -0.285 122.383 122.820 -0.253 0.000 2.119 96 A HA -0.014 4.306 4.320 -0.001 0.000 0.217 96 A C 1.215 178.758 177.584 -0.067 0.000 1.153 96 A CA 0.433 52.382 52.037 -0.146 0.000 0.692 96 A CB -0.400 18.519 19.000 -0.134 0.000 0.799 96 A HN 0.575 nan 8.150 nan 0.000 0.458 97 N N 0.766 119.438 118.700 -0.047 0.000 2.415 97 N HA 0.223 4.963 4.740 -0.001 0.000 0.248 97 N C -2.803 172.788 175.510 0.136 0.000 1.271 97 N CA -1.245 51.826 53.050 0.035 0.000 0.913 97 N CB -0.176 38.341 38.487 0.051 0.000 1.129 97 N HN 0.031 nan 8.380 nan 0.000 0.444 98 P HA 0.004 nan 4.420 nan 0.000 0.265 98 P C -0.131 177.182 177.300 0.022 0.000 1.187 98 P CA 0.219 63.348 63.100 0.049 0.000 0.766 98 P CB 0.534 32.223 31.700 -0.020 0.000 0.820 99 R N 2.997 123.460 120.500 -0.062 0.000 2.248 99 R HA 0.163 4.503 4.340 -0.001 0.000 0.328 99 R C 0.798 176.977 176.300 -0.201 0.000 1.067 99 R CA -0.221 55.638 56.100 -0.401 0.000 0.924 99 R CB 0.189 30.275 30.300 -0.357 0.000 1.013 99 R HN 0.381 nan 8.270 nan 0.000 0.454 100 V N 1.237 121.039 119.914 -0.186 0.000 3.660 100 V HA 0.487 4.607 4.120 -0.001 0.000 0.276 100 V C 0.462 176.609 176.094 0.088 0.000 1.317 100 V CA 0.583 62.821 62.300 -0.103 0.000 1.097 100 V CB 0.491 32.130 31.823 -0.308 0.000 0.863 100 V HN 0.706 nan 8.190 nan 0.000 0.438 101 G N -0.738 108.086 108.800 0.040 0.000 2.703 101 G HA2 0.603 4.563 3.960 -0.001 0.000 0.294 101 G HA3 0.603 4.563 3.960 -0.001 0.000 0.294 101 G C -1.859 173.050 174.900 0.014 0.000 1.451 101 G CA -0.327 44.833 45.100 0.100 0.000 0.869 101 G HN 0.398 nan 8.290 nan 0.000 0.516 102 V N 1.281 121.205 119.914 0.017 0.000 2.668 102 V HA 0.515 4.635 4.120 -0.001 0.000 0.304 102 V C -0.615 175.461 176.094 -0.031 0.000 1.071 102 V CA -0.527 61.769 62.300 -0.007 0.000 0.894 102 V CB 1.756 33.578 31.823 -0.001 0.000 1.008 102 V HN 0.707 nan 8.190 nan 0.000 0.425 103 I N 3.414 123.940 120.570 -0.073 0.000 2.389 103 I HA 0.297 4.467 4.170 -0.001 0.000 0.288 103 I C 1.386 177.443 176.117 -0.101 0.000 0.999 103 I CA -0.267 60.936 61.300 -0.162 0.000 1.129 103 I CB 2.342 40.141 38.000 -0.335 0.000 1.288 103 I HN 0.776 nan 8.210 nan 0.000 0.444 104 S N 4.134 119.799 115.700 -0.058 0.000 2.383 104 S HA -0.110 4.359 4.470 -0.001 0.000 0.227 104 S C 0.469 175.107 174.600 0.064 0.000 1.026 104 S CA 0.945 59.147 58.200 0.004 0.000 0.981 104 S CB -0.139 63.075 63.200 0.023 0.000 0.818 104 S HN 0.786 nan 8.310 nan 0.000 0.472 105 H N -1.053 117.960 119.070 -0.096 0.000 3.112 105 H HA 0.617 5.173 4.556 -0.000 0.000 0.347 105 H C -1.976 173.302 175.328 -0.083 0.000 1.188 105 H CA -0.798 55.205 56.048 -0.076 0.000 1.240 105 H CB 1.055 30.793 29.762 -0.041 0.000 1.920 105 H HN 0.234 nan 8.280 nan 0.000 0.535 106 I N 6.356 126.475 120.570 -0.751 0.000 2.439 106 I HA 0.314 4.483 4.170 -0.001 0.000 0.285 106 I C -2.398 173.321 176.117 -0.663 0.000 1.021 106 I CA -2.066 58.934 61.300 -0.500 0.000 1.091 106 I CB 2.081 39.922 38.000 -0.264 0.000 1.242 106 I HN 0.429 nan 8.210 nan 0.000 0.439 107 P HA 0.026 nan 4.420 nan 0.000 0.271 107 P C -0.327 176.906 177.300 -0.113 0.000 1.238 107 P CA -0.280 62.722 63.100 -0.163 0.000 0.794 107 P CB 0.531 32.228 31.700 -0.004 0.000 0.959 108 A N 1.601 124.396 122.820 -0.042 0.000 2.567 108 A HA 0.371 4.691 4.320 -0.001 0.000 0.240 108 A C 1.590 179.156 177.584 -0.030 0.000 1.053 108 A CA 0.762 52.778 52.037 -0.034 0.000 0.755 108 A CB -1.643 17.352 19.000 -0.007 0.000 0.978 108 A HN 0.878 nan 8.150 nan 0.000 0.507 109 G N 1.513 110.293 108.800 -0.034 0.000 2.196 109 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.268 109 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.268 109 G C 0.266 175.150 174.900 -0.027 0.000 0.975 109 G CA 0.445 45.530 45.100 -0.025 0.000 0.648 109 G HN 0.718 nan 8.290 nan 0.000 0.538 110 I N 1.339 121.889 120.570 -0.035 0.000 2.575 110 I HA 0.298 4.468 4.170 -0.001 0.000 0.285 110 I C 0.618 176.725 176.117 -0.017 0.000 1.085 110 I CA 0.130 61.415 61.300 -0.025 0.000 1.403 110 I CB 1.374 39.361 38.000 -0.023 0.000 1.409 110 I HN 0.030 nan 8.210 nan 0.000 0.557 111 S N 5.584 121.277 115.700 -0.012 0.000 2.423 111 S HA 0.187 4.657 4.470 -0.001 0.000 0.317 111 S C -0.129 174.475 174.600 0.006 0.000 1.065 111 S CA -0.396 57.802 58.200 -0.004 0.000 1.111 111 S CB -0.101 63.091 63.200 -0.014 0.000 0.968 111 S HN 0.398 nan 8.310 nan 0.000 0.474 112 H N 3.074 122.109 119.070 -0.059 0.000 2.604 112 H HA 0.310 4.866 4.556 -0.001 0.000 0.306 112 H C -0.546 174.750 175.328 -0.054 0.000 1.075 112 H CA 0.049 56.063 56.048 -0.058 0.000 1.357 112 H CB 0.648 30.369 29.762 -0.069 0.000 1.426 112 H HN 0.373 nan 8.280 nan 0.000 0.470 113 T N 7.147 121.540 114.554 -0.269 0.000 2.794 113 T HA 0.398 4.747 4.350 -0.001 0.000 0.280 113 T C 0.620 175.211 174.700 -0.181 0.000 0.987 113 T CA -0.567 61.445 62.100 -0.146 0.000 0.993 113 T CB 0.647 69.431 68.868 -0.141 0.000 0.939 113 T HN 0.463 nan 8.240 nan 0.000 0.449 114 I N 2.724 123.211 120.570 -0.138 0.000 2.355 114 I HA 0.321 4.491 4.170 -0.001 0.000 0.288 114 I C 0.280 176.049 176.117 -0.581 0.000 0.999 114 I CA -0.541 60.591 61.300 -0.280 0.000 1.163 114 I CB 1.612 39.460 38.000 -0.253 0.000 1.316 114 I HN 0.524 nan 8.210 nan 0.000 0.454 115 S N 5.646 121.053 115.700 -0.487 0.000 2.617 115 S HA 0.648 5.118 4.470 -0.001 0.000 0.283 115 S C -0.661 173.621 174.600 -0.531 0.000 1.189 115 S CA -0.407 57.532 58.200 -0.435 0.000 1.036 115 S CB 1.064 64.165 63.200 -0.165 0.000 1.014 115 S HN 0.300 nan 8.310 nan 0.000 0.522 116 F N 0.833 120.801 119.950 0.029 0.000 2.507 116 F HA 0.295 4.821 4.527 -0.001 0.000 0.328 116 F C 1.487 177.309 175.800 0.036 0.000 1.136 116 F CA -0.858 57.158 58.000 0.026 0.000 0.930 116 F CB 1.788 40.795 39.000 0.012 0.000 1.166 116 F HN 0.694 nan 8.300 nan 0.000 0.436 117 T N -1.816 112.874 114.554 0.226 0.000 3.037 117 T HA 0.133 4.483 4.350 -0.001 0.000 0.252 117 T C 0.445 175.231 174.700 0.142 0.000 1.073 117 T CA 0.037 62.230 62.100 0.155 0.000 1.091 117 T CB -0.175 68.760 68.868 0.111 0.000 0.935 117 T HN 0.386 nan 8.240 nan 0.000 0.488 118 E N 1.288 121.574 120.200 0.145 0.000 2.376 118 E HA 0.379 4.729 4.350 -0.001 0.000 0.254 118 E C 0.030 176.661 176.600 0.051 0.000 1.213 118 E CA -0.665 55.783 56.400 0.080 0.000 0.945 118 E CB 0.537 30.266 29.700 0.048 0.000 1.057 118 E HN 0.071 nan 8.360 nan 0.000 0.479 119 R N 0.898 121.405 120.500 0.010 0.000 2.216 119 R HA 0.273 4.613 4.340 -0.001 0.000 0.332 119 R C -1.362 174.877 176.300 -0.101 0.000 1.056 119 R CA -0.284 55.806 56.100 -0.017 0.000 0.901 119 R CB 0.350 30.644 30.300 -0.010 0.000 1.039 119 R HN 0.277 nan 8.270 nan 0.000 0.456 120 V N 4.569 124.390 119.914 -0.155 0.000 2.378 120 V HA 0.312 4.431 4.120 -0.001 0.000 0.288 120 V C -0.100 175.880 176.094 -0.190 0.000 1.016 120 V CA -0.605 61.544 62.300 -0.251 0.000 0.840 120 V CB 1.618 33.124 31.823 -0.530 0.000 0.994 120 V HN 0.723 nan 8.190 nan 0.000 0.431 121 E N 3.416 123.525 120.200 -0.151 0.000 2.317 121 E HA 0.824 5.174 4.350 -0.001 0.000 0.270 121 E C -0.462 176.091 176.600 -0.078 0.000 0.885 121 E CA -0.452 55.877 56.400 -0.119 0.000 0.760 121 E CB 2.585 32.212 29.700 -0.121 0.000 1.227 121 E HN 0.889 nan 8.360 nan 0.000 0.434 122 G N 2.070 110.840 108.800 -0.049 0.000 2.384 122 G HA2 0.044 4.003 3.960 -0.001 0.000 0.300 122 G HA3 0.044 4.003 3.960 -0.001 0.000 0.300 122 G C -0.436 174.451 174.900 -0.022 0.000 1.582 122 G CA -0.244 44.846 45.100 -0.018 0.000 0.875 122 G HN 0.570 nan 8.290 nan 0.000 0.628 123 R N -0.791 119.649 120.500 -0.100 0.000 2.189 123 R HA 0.270 4.609 4.340 -0.001 0.000 0.203 123 R C -0.328 175.721 176.300 -0.417 0.000 1.012 123 R CA 0.519 56.446 56.100 -0.289 0.000 1.015 123 R CB 0.085 30.066 30.300 -0.532 0.000 0.938 123 R HN 0.480 nan 8.270 nan 0.000 0.472 124 Y N -0.003 120.292 120.300 -0.007 0.000 2.377 124 Y HA 0.486 5.036 4.550 -0.000 0.000 0.339 124 Y C -0.610 175.282 175.900 -0.014 0.000 1.011 124 Y CA -1.155 56.926 58.100 -0.031 0.000 1.093 124 Y CB 2.278 40.701 38.460 -0.062 0.000 1.201 124 Y HN -0.328 nan 8.280 nan 0.000 0.455 125 V N 2.993 122.993 119.914 0.144 0.000 2.376 125 V HA 0.402 4.522 4.120 -0.001 0.000 0.287 125 V C -0.519 175.674 176.094 0.164 0.000 1.015 125 V CA -0.627 61.760 62.300 0.145 0.000 0.834 125 V CB 1.601 33.515 31.823 0.153 0.000 1.001 125 V HN 0.864 nan 8.190 nan 0.000 0.428 126 T N 4.473 119.137 114.554 0.183 0.000 2.792 126 T HA 0.506 4.856 4.350 -0.001 0.000 0.280 126 T C -0.285 174.607 174.700 0.320 0.000 0.990 126 T CA -0.385 61.836 62.100 0.201 0.000 0.960 126 T CB 1.691 70.579 68.868 0.033 0.000 0.939 126 T HN 0.289 nan 8.240 nan 0.000 0.439 127 V N 5.006 125.179 119.914 0.432 0.000 2.333 127 V HA 0.447 4.567 4.120 -0.001 0.000 0.274 127 V C -0.267 176.052 176.094 0.373 0.000 1.028 127 V CA -0.707 61.823 62.300 0.384 0.000 0.851 127 V CB 0.914 32.976 31.823 0.397 0.000 1.000 127 V HN 0.657 nan 8.190 nan 0.000 0.456 128 L N 6.104 127.517 121.223 0.315 0.000 2.329 128 L HA 0.673 5.013 4.340 -0.001 0.000 0.279 128 L C -0.720 176.268 176.870 0.196 0.000 1.014 128 L CA -0.429 54.579 54.840 0.281 0.000 0.814 128 L CB 1.714 43.915 42.059 0.236 0.000 1.257 128 L HN 0.561 nan 8.230 nan 0.000 0.424 129 L N 7.817 129.138 121.223 0.162 0.000 2.506 129 L HA 0.574 4.913 4.340 -0.001 0.000 0.247 129 L C -2.328 174.594 176.870 0.086 0.000 1.141 129 L CA -2.080 52.818 54.840 0.096 0.000 0.973 129 L CB 0.400 42.494 42.059 0.059 0.000 1.319 129 L HN 0.459 nan 8.230 nan 0.000 0.455 130 P HA 0.395 nan 4.420 nan 0.000 0.265 130 P C 0.102 177.431 177.300 0.048 0.000 1.193 130 P CA 0.603 63.746 63.100 0.072 0.000 0.765 130 P CB 1.014 32.759 31.700 0.075 0.000 0.823 131 G N 1.616 110.442 108.800 0.043 0.000 2.347 131 G HA2 0.110 4.069 3.960 -0.001 0.000 0.477 131 G HA3 0.110 4.069 3.960 -0.001 0.000 0.477 131 G C -1.146 173.770 174.900 0.026 0.000 1.349 131 G CA -0.808 44.309 45.100 0.029 0.000 1.000 131 G HN 0.532 nan 8.290 nan 0.000 0.605 132 T N 1.153 115.718 114.554 0.018 0.000 2.928 132 T HA 0.553 4.902 4.350 -0.001 0.000 0.284 132 T C 0.625 175.330 174.700 0.008 0.000 1.008 132 T CA 0.123 62.233 62.100 0.016 0.000 1.057 132 T CB 0.902 69.777 68.868 0.013 0.000 1.018 132 T HN 1.045 nan 8.240 nan 0.000 0.493 133 N N 1.502 120.207 118.700 0.008 0.000 2.725 133 N HA -0.139 4.601 4.740 -0.001 0.000 0.251 133 N C -0.674 174.829 175.510 -0.012 0.000 1.031 133 N CA 0.805 53.855 53.050 -0.000 0.000 0.720 133 N CB -0.467 38.019 38.487 -0.002 0.000 0.930 133 N HN 0.465 nan 8.380 nan 0.000 0.543 134 K N 0.319 120.713 120.400 -0.010 0.000 2.156 134 K HA 0.642 4.962 4.320 -0.001 0.000 0.250 134 K C 0.424 176.996 176.600 -0.046 0.000 0.955 134 K CA -0.705 55.567 56.287 -0.025 0.000 0.855 134 K CB 2.335 34.831 32.500 -0.006 0.000 1.101 134 K HN 0.066 nan 8.250 nan 0.000 0.434 135 V N -0.135 119.725 119.914 -0.090 0.000 2.525 135 V HA 0.456 4.576 4.120 -0.001 0.000 0.299 135 V C -0.789 175.192 176.094 -0.187 0.000 1.034 135 V CA -1.197 61.013 62.300 -0.150 0.000 0.863 135 V CB 1.493 33.171 31.823 -0.242 0.000 0.999 135 V HN 0.555 nan 8.190 nan 0.000 0.423 136 L N 4.506 125.639 121.223 -0.149 0.000 2.257 136 L HA 0.821 5.160 4.340 -0.001 0.000 0.290 136 L C 0.120 176.873 176.870 -0.194 0.000 1.044 136 L CA 0.761 55.524 54.840 -0.127 0.000 0.810 136 L CB 1.344 43.388 42.059 -0.024 0.000 1.193 136 L HN 0.940 nan 8.230 nan 0.000 0.425 137 T N 6.654 121.067 114.554 -0.235 0.000 2.840 137 T HA 0.608 4.957 4.350 -0.001 0.000 0.287 137 T C -0.702 173.892 174.700 -0.176 0.000 0.991 137 T CA -0.291 61.669 62.100 -0.234 0.000 0.964 137 T CB 0.815 69.462 68.868 -0.369 0.000 0.954 137 T HN 0.405 nan 8.240 nan 0.000 0.438 138 L N 2.251 123.363 121.223 -0.186 0.000 2.381 138 L HA 0.429 4.768 4.340 -0.001 0.000 0.274 138 L C 0.668 177.418 176.870 -0.200 0.000 0.988 138 L CA -0.863 53.827 54.840 -0.251 0.000 0.824 138 L CB 1.601 43.377 42.059 -0.473 0.000 1.263 138 L HN 0.739 nan 8.230 nan 0.000 0.410 139 c N 1.047 119.562 118.600 -0.142 0.000 2.533 139 c HA 0.181 4.750 4.570 -0.001 0.000 0.272 139 c C 0.752 174.763 174.090 -0.132 0.000 1.371 139 c CA 0.322 56.594 56.329 -0.095 0.000 1.758 139 c CB -0.680 41.801 42.510 -0.047 0.000 1.972 139 c HN 0.845 nan 8.230 nan 0.000 0.522 140 E N -1.156 118.936 120.200 -0.181 0.000 2.478 140 E HA 0.418 4.767 4.350 -0.001 0.000 0.293 140 E C -1.771 174.703 176.600 -0.211 0.000 1.011 140 E CA -0.026 56.267 56.400 -0.179 0.000 0.834 140 E CB 1.080 30.718 29.700 -0.104 0.000 1.226 140 E HN -0.125 nan 8.360 nan 0.000 0.419 141 V N 4.046 123.816 119.914 -0.240 0.000 2.409 141 V HA 0.455 4.575 4.120 -0.001 0.000 0.290 141 V C -0.589 175.458 176.094 -0.079 0.000 1.017 141 V CA -0.656 61.529 62.300 -0.191 0.000 0.841 141 V CB 1.666 33.274 31.823 -0.358 0.000 1.003 141 V HN 0.595 nan 8.190 nan 0.000 0.426 142 E N 3.521 123.682 120.200 -0.064 0.000 2.133 142 E HA 0.555 4.905 4.350 -0.001 0.000 0.274 142 E C -1.180 175.320 176.600 -0.167 0.000 0.930 142 E CA -0.559 55.761 56.400 -0.133 0.000 0.770 142 E CB 2.496 32.138 29.700 -0.097 0.000 1.104 142 E HN 0.453 nan 8.360 nan 0.000 0.403 143 V N 4.728 124.500 119.914 -0.238 0.000 2.334 143 V HA 0.187 4.307 4.120 -0.001 0.000 0.281 143 V C -0.249 175.664 176.094 -0.301 0.000 1.016 143 V CA -0.775 61.428 62.300 -0.162 0.000 0.832 143 V CB 0.663 32.435 31.823 -0.084 0.000 0.999 143 V HN 0.650 nan 8.190 nan 0.000 0.439 144 H N 3.105 122.202 119.070 0.045 0.000 2.458 144 H HA 0.829 5.385 4.556 -0.001 0.000 0.330 144 H C 0.463 175.810 175.328 0.032 0.000 1.111 144 H CA 0.450 56.543 56.048 0.076 0.000 1.245 144 H CB 2.291 32.123 29.762 0.117 0.000 1.456 144 H HN 0.898 nan 8.280 nan 0.000 0.488 145 G N 1.571 110.499 108.800 0.213 0.000 2.360 145 G HA2 0.250 4.210 3.960 -0.001 0.000 0.276 145 G HA3 0.250 4.210 3.960 -0.001 0.000 0.276 145 G C -2.146 173.017 174.900 0.438 0.000 1.256 145 G CA -0.673 44.484 45.100 0.095 0.000 0.890 145 G HN 0.603 nan 8.290 nan 0.000 0.486 146 Y N -0.674 119.834 120.300 0.346 0.000 2.552 146 Y HA 0.755 5.305 4.550 -0.000 0.000 0.337 146 Y C 0.234 176.269 175.900 0.224 0.000 1.094 146 Y CA -1.690 56.632 58.100 0.371 0.000 1.028 146 Y CB 0.873 39.500 38.460 0.277 0.000 1.321 146 Y HN 0.766 nan 8.280 nan 0.000 0.456 147 R N 1.820 122.338 120.500 0.030 0.000 2.537 147 R HA 0.451 4.791 4.340 -0.001 0.000 0.281 147 R C 0.115 176.315 176.300 -0.166 0.000 0.988 147 R CA 0.459 56.251 56.100 -0.514 0.000 1.077 147 R CB 0.056 30.043 30.300 -0.522 0.000 0.932 147 R HN 0.929 nan 8.270 nan 0.000 0.409 148 A N 5.281 127.949 122.820 -0.253 0.000 2.492 148 A HA 0.214 4.534 4.320 -0.001 0.000 0.236 148 A C -1.703 175.852 177.584 -0.048 0.000 1.078 148 A CA -1.122 50.835 52.037 -0.135 0.000 0.773 148 A CB -0.425 18.474 19.000 -0.168 0.000 1.023 148 A HN 0.686 nan 8.150 nan 0.000 0.504 149 P HA 0.069 nan 4.420 nan 0.000 0.267 149 P C 0.509 177.812 177.300 0.005 0.000 1.209 149 P CA 0.220 63.341 63.100 0.035 0.000 0.763 149 P CB 0.622 32.324 31.700 0.004 0.000 0.816 150 T N 2.149 116.726 114.554 0.039 0.000 2.867 150 T HA 0.021 4.370 4.350 -0.001 0.000 0.268 150 T C 1.460 176.188 174.700 0.046 0.000 1.057 150 T CA 1.790 63.906 62.100 0.027 0.000 1.136 150 T CB -0.601 68.289 68.868 0.038 0.000 0.874 150 T HN 0.761 nan 8.240 nan 0.000 0.466 151 G N 1.570 110.434 108.800 0.107 0.000 2.218 151 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.216 151 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.216 151 G C 0.011 175.061 174.900 0.250 0.000 0.994 151 G CA 0.116 45.289 45.100 0.122 0.000 0.637 151 G HN 0.674 nan 8.290 nan 0.000 0.505 152 E N 0.351 120.674 120.200 0.205 0.000 2.349 152 E HA 0.396 4.746 4.350 -0.001 0.000 0.262 152 E C 0.046 176.725 176.600 0.132 0.000 1.088 152 E CA -0.608 55.899 56.400 0.179 0.000 0.899 152 E CB 0.731 30.484 29.700 0.087 0.000 1.044 152 E HN 0.297 nan 8.360 nan 0.000 0.420 153 N N 2.342 121.047 118.700 0.008 0.000 2.402 153 N HA 0.026 4.765 4.740 -0.001 0.000 0.252 153 N C 0.639 176.041 175.510 -0.180 0.000 1.118 153 N CA -0.322 52.560 53.050 -0.279 0.000 0.945 153 N CB 0.397 38.780 38.487 -0.174 0.000 1.147 153 N HN 0.556 nan 8.380 nan 0.000 0.495 154 L N 3.282 124.376 121.223 -0.215 0.000 2.275 154 L HA -0.079 4.260 4.340 -0.001 0.000 0.215 154 L C 2.398 179.183 176.870 -0.141 0.000 1.119 154 L CA 0.545 55.305 54.840 -0.134 0.000 0.790 154 L CB -0.322 41.658 42.059 -0.133 0.000 0.919 154 L HN 0.628 nan 8.230 nan 0.000 0.443 155 A N 0.241 122.974 122.820 -0.145 0.000 2.121 155 A HA -0.077 4.243 4.320 -0.001 0.000 0.218 155 A C 2.118 179.673 177.584 -0.050 0.000 1.154 155 A CA 0.940 52.931 52.037 -0.076 0.000 0.679 155 A CB -0.530 18.450 19.000 -0.033 0.000 0.795 155 A HN 0.424 nan 8.150 nan 0.000 0.458 156 L N -1.252 119.936 121.223 -0.059 0.000 2.551 156 L HA -0.071 4.269 4.340 -0.001 0.000 0.228 156 L C 1.873 178.737 176.870 -0.011 0.000 1.153 156 L CA 0.883 55.703 54.840 -0.034 0.000 0.851 156 L CB -0.229 41.814 42.059 -0.026 0.000 0.959 156 L HN 0.369 nan 8.230 nan 0.000 0.451 157 K N -0.210 120.176 120.400 -0.024 0.000 2.354 157 K HA 0.174 4.493 4.320 -0.001 0.000 0.194 157 K C 1.185 177.777 176.600 -0.014 0.000 1.045 157 K CA 0.181 56.462 56.287 -0.010 0.000 1.026 157 K CB 0.414 32.905 32.500 -0.015 0.000 0.866 157 K HN 0.233 nan 8.250 nan 0.000 0.530 158 G N 1.117 109.899 108.800 -0.031 0.000 2.537 158 G HA2 0.281 4.241 3.960 -0.001 0.000 0.297 158 G HA3 0.281 4.241 3.960 -0.001 0.000 0.297 158 G C -0.632 174.279 174.900 0.018 0.000 1.310 158 G CA -0.479 44.603 45.100 -0.030 0.000 1.027 158 G HN -0.135 nan 8.290 nan 0.000 0.505 159 K N -0.463 119.941 120.400 0.006 0.000 2.259 159 K HA 0.671 4.991 4.320 -0.001 0.000 0.252 159 K C -0.451 176.139 176.600 -0.016 0.000 0.936 159 K CA -0.540 55.772 56.287 0.041 0.000 0.810 159 K CB 2.200 34.721 32.500 0.035 0.000 1.143 159 K HN 0.589 nan 8.250 nan 0.000 0.427 160 A N 1.017 123.850 122.820 0.021 0.000 2.356 160 A HA 0.772 5.091 4.320 -0.001 0.000 0.323 160 A C -0.505 177.019 177.584 -0.100 0.000 1.119 160 A CA -0.490 51.471 52.037 -0.128 0.000 0.790 160 A CB 1.743 20.824 19.000 0.136 0.000 1.273 160 A HN 0.575 nan 8.150 nan 0.000 0.452 161 T N -0.158 114.230 114.554 -0.276 0.000 2.853 161 T HA 0.616 4.966 4.350 -0.001 0.000 0.311 161 T C -1.385 173.195 174.700 -0.200 0.000 1.307 161 T CA -0.418 61.611 62.100 -0.119 0.000 1.019 161 T CB 1.362 70.221 68.868 -0.014 0.000 1.264 161 T HN 0.993 nan 8.240 nan 0.000 0.497 162 Q N 0.258 119.936 119.800 -0.203 0.000 2.687 162 Q HA 0.582 4.921 4.340 -0.001 0.000 0.305 162 Q C 0.841 176.287 176.000 -0.923 0.000 1.006 162 Q CA -0.614 54.927 55.803 -0.437 0.000 0.763 162 Q CB 0.977 29.682 28.738 -0.055 0.000 1.506 162 Q HN 0.575 nan 8.270 nan 0.000 0.459 163 S N -0.087 114.830 115.700 -1.304 0.000 2.383 163 S HA -0.010 4.460 4.470 -0.001 0.000 0.227 163 S C 0.787 175.127 174.600 -0.433 0.000 1.026 163 S CA 0.958 58.464 58.200 -1.157 0.000 0.981 163 S CB -0.374 62.138 63.200 -1.146 0.000 0.818 163 S HN 0.811 nan 8.310 nan 0.000 0.472 164 S N -0.222 115.322 115.700 -0.261 0.000 2.615 164 S HA 0.696 5.165 4.470 -0.001 0.000 0.269 164 S C -1.579 173.026 174.600 0.008 0.000 1.161 164 S CA -1.046 57.103 58.200 -0.085 0.000 0.817 164 S CB 1.402 64.582 63.200 -0.033 0.000 1.131 164 S HN 0.494 nan 8.310 nan 0.000 0.467 165 L N 1.283 122.543 121.223 0.062 0.000 2.349 165 L HA 0.755 5.094 4.340 -0.001 0.000 0.278 165 L C -1.537 175.436 176.870 0.171 0.000 0.996 165 L CA -0.681 54.233 54.840 0.122 0.000 0.825 165 L CB 1.311 43.413 42.059 0.072 0.000 1.243 165 L HN 0.790 nan 8.230 nan 0.000 0.412 166 F N 6.359 126.359 119.950 0.083 0.000 2.335 166 F HA 0.356 4.883 4.527 -0.000 0.000 0.365 166 F C 1.063 176.855 175.800 -0.014 0.000 1.122 166 F CA 0.305 58.289 58.000 -0.028 0.000 1.151 166 F CB 0.083 38.950 39.000 -0.221 0.000 1.282 166 F HN 0.922 nan 8.300 nan 0.000 0.513 167 E N 1.826 121.778 120.200 -0.413 0.000 3.472 167 E HA -0.433 3.917 4.350 -0.001 0.000 0.466 167 E C 0.750 177.327 176.600 -0.039 0.000 1.624 167 E CA 1.908 58.139 56.400 -0.282 0.000 1.184 167 E CB -1.711 27.720 29.700 -0.449 0.000 1.266 167 E HN 0.563 nan 8.360 nan 0.000 0.416 168 S N 0.918 116.665 115.700 0.078 0.000 2.554 168 S HA 0.372 4.842 4.470 -0.001 0.000 0.226 168 S C 1.032 175.698 174.600 0.111 0.000 0.980 168 S CA 0.080 58.318 58.200 0.064 0.000 0.939 168 S CB 0.916 64.099 63.200 -0.028 0.000 0.832 168 S HN 0.804 nan 8.310 nan 0.000 0.486 169 G N 3.438 112.450 108.800 0.353 0.000 3.213 169 G HA2 0.450 4.409 3.960 -0.001 0.000 0.263 169 G HA3 0.450 4.409 3.960 -0.001 0.000 0.263 169 G C 0.320 175.389 174.900 0.282 0.000 0.829 169 G CA -0.841 44.499 45.100 0.400 0.000 1.983 169 G HN 0.747 nan 8.290 nan 0.000 0.616 170 I N -1.378 119.305 120.570 0.189 0.000 2.836 170 I HA 0.403 4.573 4.170 -0.001 0.000 0.285 170 I C 1.528 177.804 176.117 0.264 0.000 1.174 170 I CA -0.440 60.977 61.300 0.195 0.000 1.405 170 I CB 0.739 38.830 38.000 0.153 0.000 1.385 170 I HN 0.163 nan 8.210 nan 0.000 0.594 171 A N 4.434 127.433 122.820 0.298 0.000 1.948 171 A HA -0.261 4.058 4.320 -0.001 0.000 0.220 171 A C 2.088 179.984 177.584 0.521 0.000 1.177 171 A CA 1.940 54.258 52.037 0.470 0.000 0.636 171 A CB -1.144 18.031 19.000 0.293 0.000 0.815 171 A HN 0.987 nan 8.150 nan 0.000 0.449 172 Y N 1.314 121.750 120.300 0.227 0.000 2.333 172 Y HA -0.216 4.334 4.550 -0.000 0.000 0.290 172 Y C 1.834 177.825 175.900 0.151 0.000 1.144 172 Y CA 1.794 59.999 58.100 0.176 0.000 1.228 172 Y CB -0.276 38.241 38.460 0.096 0.000 0.985 172 Y HN 0.341 nan 8.280 nan 0.000 0.542 173 N N 0.531 119.343 118.700 0.186 0.000 2.443 173 N HA -0.121 4.619 4.740 -0.001 0.000 0.184 173 N C 1.613 177.085 175.510 -0.063 0.000 1.037 173 N CA 1.149 54.222 53.050 0.039 0.000 0.896 173 N CB -0.411 38.120 38.487 0.072 0.000 0.959 173 N HN 0.530 nan 8.380 nan 0.000 0.442 174 A N 0.218 123.010 122.820 -0.047 0.000 2.218 174 A HA 0.149 4.468 4.320 -0.001 0.000 0.209 174 A C 1.281 178.789 177.584 -0.127 0.000 1.168 174 A CA 0.188 52.107 52.037 -0.197 0.000 0.804 174 A CB -0.298 18.334 19.000 -0.614 0.000 0.834 174 A HN 0.392 nan 8.150 nan 0.000 0.482 175 I N -3.533 116.977 120.570 -0.101 0.000 3.241 175 I HA 0.281 4.450 4.170 -0.001 0.000 0.333 175 I C -0.036 175.891 176.117 -0.316 0.000 1.534 175 I CA -0.199 61.027 61.300 -0.123 0.000 0.979 175 I CB 0.596 38.607 38.000 0.019 0.000 1.497 175 I HN 0.042 nan 8.210 nan 0.000 0.530 176 D N 1.040 121.231 120.400 -0.348 0.000 2.328 176 D HA 0.124 4.763 4.640 -0.001 0.000 0.221 176 D C 1.445 177.660 176.300 -0.141 0.000 1.072 176 D CA 0.447 54.230 54.000 -0.362 0.000 0.850 176 D CB 0.332 40.956 40.800 -0.293 0.000 0.922 176 D HN 0.559 nan 8.370 nan 0.000 0.516 177 G N 0.640 109.376 108.800 -0.106 0.000 2.160 177 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.251 177 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.251 177 G C -0.144 174.738 174.900 -0.030 0.000 1.008 177 G CA 0.127 45.197 45.100 -0.049 0.000 0.724 177 G HN 0.628 nan 8.290 nan 0.000 0.514 178 N N -0.196 118.480 118.700 -0.041 0.000 2.480 178 N HA 0.413 5.153 4.740 -0.001 0.000 0.289 178 N C 0.839 176.334 175.510 -0.026 0.000 1.073 178 N CA -0.631 52.405 53.050 -0.025 0.000 0.885 178 N CB 1.099 39.572 38.487 -0.023 0.000 1.421 178 N HN 0.246 nan 8.380 nan 0.000 0.503 179 Q N 1.312 121.105 119.800 -0.011 0.000 2.415 179 Q HA 0.273 4.612 4.340 -0.001 0.000 0.206 179 Q C 0.174 176.173 176.000 -0.002 0.000 0.946 179 Q CA -0.175 55.623 55.803 -0.007 0.000 0.951 179 Q CB 0.314 29.054 28.738 0.005 0.000 1.026 179 Q HN 0.659 nan 8.270 nan 0.000 0.510 180 A N 2.447 125.264 122.820 -0.005 0.000 2.573 180 A HA -0.075 4.244 4.320 -0.001 0.000 0.250 180 A C 0.598 178.189 177.584 0.012 0.000 1.049 180 A CA 0.280 52.318 52.037 0.002 0.000 0.767 180 A CB -0.149 18.846 19.000 -0.009 0.000 0.965 180 A HN 0.565 nan 8.150 nan 0.000 0.514 181 N N 2.036 120.754 118.700 0.029 0.000 2.236 181 N HA -0.007 4.733 4.740 -0.001 0.000 0.196 181 N C 0.012 175.575 175.510 0.089 0.000 1.114 181 N CA -0.184 52.897 53.050 0.052 0.000 0.859 181 N CB 0.260 38.775 38.487 0.046 0.000 0.982 181 N HN 0.584 nan 8.380 nan 0.000 0.493 182 N N 0.219 118.969 118.700 0.084 0.000 2.456 182 N HA -0.032 4.707 4.740 -0.001 0.000 0.288 182 N C 0.224 175.830 175.510 0.160 0.000 1.059 182 N CA -0.574 52.553 53.050 0.129 0.000 0.946 182 N CB 0.725 39.270 38.487 0.096 0.000 1.150 182 N HN 0.299 nan 8.380 nan 0.000 0.479 183 W N 4.242 125.570 121.300 0.047 0.000 2.305 183 W HA -0.185 4.474 4.660 -0.001 0.000 0.308 183 W C 0.690 177.233 176.519 0.039 0.000 1.226 183 W CA 1.180 58.553 57.345 0.048 0.000 1.253 183 W CB 0.286 29.778 29.460 0.052 0.000 1.146 183 W HN 0.636 nan 8.180 nan 0.000 0.507 184 E N 0.237 120.470 120.200 0.055 0.000 2.472 184 E HA -0.149 4.201 4.350 -0.001 0.000 0.200 184 E C 1.760 178.296 176.600 -0.108 0.000 1.046 184 E CA 1.005 57.372 56.400 -0.055 0.000 0.871 184 E CB -0.635 29.097 29.700 0.054 0.000 0.806 184 E HN 0.515 nan 8.360 nan 0.000 0.533 185 M N -0.247 119.299 119.600 -0.091 0.000 2.568 185 M HA 0.194 4.673 4.480 -0.001 0.000 0.226 185 M C 0.780 177.002 176.300 -0.131 0.000 1.148 185 M CA 0.154 55.407 55.300 -0.078 0.000 1.007 185 M CB 0.070 32.652 32.600 -0.031 0.000 1.651 185 M HN -0.017 nan 8.290 nan 0.000 0.488 186 A N 0.383 123.054 122.820 -0.249 0.000 2.771 186 A HA -0.220 4.100 4.320 -0.001 0.000 0.294 186 A C 1.287 178.751 177.584 -0.200 0.000 1.500 186 A CA 1.219 53.079 52.037 -0.295 0.000 0.829 186 A CB -1.941 16.942 19.000 -0.195 0.000 0.998 186 A HN 0.518 nan 8.150 nan 0.000 0.526 187 S N -2.325 113.274 115.700 -0.168 0.000 2.900 187 S HA 0.395 4.864 4.470 -0.001 0.000 0.253 187 S C 0.220 174.786 174.600 -0.057 0.000 1.029 187 S CA 0.482 58.631 58.200 -0.086 0.000 1.096 187 S CB -0.165 63.003 63.200 -0.054 0.000 1.067 187 S HN 0.865 nan 8.310 nan 0.000 0.610 188 c N 2.203 120.769 118.600 -0.057 0.000 2.454 188 c HA 0.792 5.361 4.570 -0.001 0.000 0.336 188 c C 0.944 175.119 174.090 0.141 0.000 1.189 188 c CA -0.758 55.607 56.329 0.060 0.000 1.877 188 c CB 1.082 43.712 42.510 0.200 0.000 2.348 188 c HN 0.651 nan 8.230 nan 0.000 0.508 189 T N -1.058 113.578 114.554 0.138 0.000 2.824 189 T HA 0.507 4.856 4.350 -0.001 0.000 0.277 189 T C -0.712 174.203 174.700 0.358 0.000 0.975 189 T CA -0.065 62.163 62.100 0.215 0.000 0.966 189 T CB 0.956 69.885 68.868 0.103 0.000 1.054 189 T HN 0.841 nan 8.240 nan 0.000 0.533 190 H N 0.660 119.891 119.070 0.269 0.000 3.222 190 H HA 0.284 4.839 4.556 -0.001 0.000 0.315 190 H C -0.491 174.972 175.328 0.226 0.000 1.116 190 H CA -0.339 55.848 56.048 0.232 0.000 1.511 190 H CB 1.159 31.123 29.762 0.336 0.000 2.059 190 H HN 1.112 nan 8.280 nan 0.000 0.420 191 T N 1.248 116.001 114.554 0.332 0.000 2.824 191 T HA 0.513 4.863 4.350 -0.001 0.000 0.277 191 T C 0.539 175.485 174.700 0.410 0.000 0.975 191 T CA -0.943 61.315 62.100 0.264 0.000 0.966 191 T CB 1.847 70.760 68.868 0.076 0.000 1.054 191 T HN 0.384 nan 8.240 nan 0.000 0.533 192 K N 0.955 121.516 120.400 0.270 0.000 2.107 192 K HA 0.210 4.529 4.320 -0.001 0.000 0.251 192 K C 0.438 177.034 176.600 -0.008 0.000 1.012 192 K CA -0.800 55.655 56.287 0.280 0.000 0.920 192 K CB 0.369 32.986 32.500 0.195 0.000 1.033 192 K HN 0.592 nan 8.250 nan 0.000 0.478 193 N N 2.203 120.709 118.700 -0.324 0.000 2.406 193 N HA -0.008 4.732 4.740 -0.001 0.000 0.265 193 N C -1.156 174.177 175.510 -0.295 0.000 1.203 193 N CA 0.412 53.026 53.050 -0.727 0.000 0.945 193 N CB 0.130 37.995 38.487 -1.036 0.000 1.165 193 N HN 0.632 nan 8.380 nan 0.000 0.485 194 T N 0.206 114.633 114.554 -0.212 0.000 2.787 194 T HA 0.339 4.688 4.350 -0.001 0.000 0.297 194 T C 0.068 174.724 174.700 -0.075 0.000 1.221 194 T CA -0.992 61.043 62.100 -0.107 0.000 1.006 194 T CB 1.060 69.893 68.868 -0.059 0.000 1.328 194 T HN 0.137 nan 8.240 nan 0.000 0.509 195 M N 2.644 122.224 119.600 -0.032 0.000 2.217 195 M HA 0.194 4.674 4.480 -0.001 0.000 0.352 195 M C -0.237 176.084 176.300 0.035 0.000 1.376 195 M CA 0.710 56.007 55.300 -0.005 0.000 1.107 195 M CB -0.616 31.988 32.600 0.007 0.000 1.723 195 M HN 0.875 nan 8.290 nan 0.000 0.461 196 D N 3.005 123.431 120.400 0.044 0.000 2.904 196 D HA -0.132 4.507 4.640 -0.001 0.000 0.231 196 D C -2.310 174.089 176.300 0.165 0.000 1.185 196 D CA 0.296 54.356 54.000 0.100 0.000 0.783 196 D CB -1.060 39.810 40.800 0.118 0.000 0.961 196 D HN 0.362 nan 8.370 nan 0.000 0.409 197 P HA 0.278 nan 4.420 nan 0.000 0.274 197 P C 0.213 177.629 177.300 0.193 0.000 1.237 197 P CA -0.348 62.783 63.100 0.052 0.000 0.793 197 P CB 0.747 32.440 31.700 -0.011 0.000 0.977 198 W N 0.567 121.916 121.300 0.082 0.000 3.074 198 W HA 0.527 5.186 4.660 -0.002 0.000 0.332 198 W C -2.651 173.990 176.519 0.202 0.000 1.253 198 W CA -0.953 56.462 57.345 0.116 0.000 1.180 198 W CB 0.706 30.204 29.460 0.063 0.000 1.445 198 W HN 0.498 nan 8.180 nan 0.000 0.573 199 W N 3.311 124.837 121.300 0.377 0.000 2.998 199 W HA 0.682 5.342 4.660 0.000 0.000 0.335 199 W C -1.382 175.362 176.519 0.374 0.000 1.110 199 W CA -0.998 56.504 57.345 0.261 0.000 1.230 199 W CB 1.882 31.416 29.460 0.123 0.000 1.405 199 W HN 0.548 nan 8.180 nan 0.000 0.493 200 R N 6.496 126.768 120.500 -0.380 0.000 2.673 200 R HA 0.622 4.962 4.340 -0.001 0.000 0.281 200 R C -1.539 174.267 176.300 -0.823 0.000 0.991 200 R CA -0.888 54.979 56.100 -0.388 0.000 0.896 200 R CB 2.061 32.340 30.300 -0.036 0.000 1.201 200 R HN 0.765 nan 8.270 nan 0.000 0.457 201 M N 3.097 122.358 119.600 -0.565 0.000 2.383 201 M HA 0.338 4.818 4.480 -0.001 0.000 0.325 201 M C -1.549 174.698 176.300 -0.088 0.000 1.092 201 M CA -0.544 54.523 55.300 -0.389 0.000 0.961 201 M CB 1.884 34.330 32.600 -0.258 0.000 1.672 201 M HN 0.523 nan 8.290 nan 0.000 0.438 202 D N 4.726 125.081 120.400 -0.074 0.000 2.381 202 D HA 0.301 4.940 4.640 -0.001 0.000 0.235 202 D C -0.072 176.127 176.300 -0.169 0.000 1.068 202 D CA -0.191 53.742 54.000 -0.111 0.000 0.832 202 D CB 1.303 42.094 40.800 -0.014 0.000 1.101 202 D HN 0.767 nan 8.370 nan 0.000 0.515 203 L N 2.966 124.037 121.223 -0.254 0.000 2.629 203 L HA 0.038 4.378 4.340 -0.001 0.000 0.230 203 L C 1.626 178.411 176.870 -0.143 0.000 1.151 203 L CA 0.006 54.697 54.840 -0.248 0.000 0.924 203 L CB -0.160 41.622 42.059 -0.461 0.000 1.137 203 L HN 0.554 nan 8.230 nan 0.000 0.457 204 S N -0.070 115.532 115.700 -0.163 0.000 1.799 204 S HA -0.287 4.183 4.470 -0.001 0.000 0.230 204 S C 0.410 174.962 174.600 -0.080 0.000 0.932 204 S CA 2.047 60.190 58.200 -0.096 0.000 1.516 204 S CB -0.627 62.560 63.200 -0.022 0.000 1.962 204 S HN 0.732 nan 8.310 nan 0.000 0.542 205 Q N -0.045 119.753 119.800 -0.004 0.000 2.544 205 Q HA 0.713 5.052 4.340 -0.001 0.000 0.291 205 Q C -0.820 175.235 176.000 0.091 0.000 1.068 205 Q CA -0.638 55.172 55.803 0.011 0.000 0.785 205 Q CB 1.212 29.957 28.738 0.011 0.000 1.481 205 Q HN 0.214 nan 8.270 nan 0.000 0.430 206 T N 1.667 116.222 114.554 0.003 0.000 2.916 206 T HA 0.224 4.574 4.350 -0.001 0.000 0.303 206 T C -0.624 174.037 174.700 -0.066 0.000 1.025 206 T CA 0.089 62.183 62.100 -0.009 0.000 1.142 206 T CB -0.008 68.822 68.868 -0.063 0.000 0.947 206 T HN 0.360 nan 8.240 nan 0.000 0.544 207 H N 1.154 120.122 119.070 -0.169 0.000 2.865 207 H HA 0.445 5.000 4.556 -0.001 0.000 0.372 207 H C -0.170 175.032 175.328 -0.210 0.000 1.173 207 H CA -1.010 54.935 56.048 -0.172 0.000 1.147 207 H CB 2.103 31.802 29.762 -0.104 0.000 1.805 207 H HN 0.379 nan 8.280 nan 0.000 0.553 208 R N 1.996 122.415 120.500 -0.136 0.000 2.215 208 R HA 0.312 4.652 4.340 -0.001 0.000 0.337 208 R C -1.237 174.917 176.300 -0.244 0.000 1.010 208 R CA -0.465 55.467 56.100 -0.280 0.000 0.871 208 R CB 0.198 30.237 30.300 -0.436 0.000 1.134 208 R HN 0.252 nan 8.270 nan 0.000 0.477 209 V N 6.418 126.196 119.914 -0.227 0.000 2.498 209 V HA 0.173 4.293 4.120 -0.001 0.000 0.279 209 V C 0.343 176.286 176.094 -0.252 0.000 1.048 209 V CA 0.114 62.348 62.300 -0.111 0.000 0.967 209 V CB 1.088 32.891 31.823 -0.033 0.000 0.988 209 V HN 0.803 nan 8.190 nan 0.000 0.473 210 F N 1.518 121.538 119.950 0.116 0.000 2.694 210 F HA 0.214 4.741 4.527 -0.000 0.000 0.292 210 F C 1.105 176.987 175.800 0.137 0.000 1.121 210 F CA 0.341 58.414 58.000 0.121 0.000 1.352 210 F CB 0.652 39.726 39.000 0.124 0.000 1.107 210 F HN 0.618 nan 8.300 nan 0.000 0.597 211 S N -0.889 115.011 115.700 0.333 0.000 2.552 211 S HA 0.687 5.156 4.470 -0.001 0.000 0.272 211 S C -1.421 173.369 174.600 0.316 0.000 1.150 211 S CA -0.905 57.476 58.200 0.301 0.000 0.849 211 S CB 1.945 65.312 63.200 0.278 0.000 1.113 211 S HN -0.232 nan 8.310 nan 0.000 0.458 212 V N 1.716 121.811 119.914 0.302 0.000 2.577 212 V HA 0.583 4.702 4.120 -0.001 0.000 0.303 212 V C -0.467 175.835 176.094 0.346 0.000 1.042 212 V CA -0.571 61.895 62.300 0.277 0.000 0.872 212 V CB 1.852 33.804 31.823 0.214 0.000 0.998 212 V HN 0.955 nan 8.190 nan 0.000 0.423 213 K N 3.768 124.342 120.400 0.290 0.000 2.235 213 K HA 0.758 5.077 4.320 -0.001 0.000 0.266 213 K C -1.441 175.275 176.600 0.194 0.000 0.980 213 K CA -0.426 56.005 56.287 0.240 0.000 0.849 213 K CB 1.806 34.444 32.500 0.230 0.000 1.098 213 K HN 0.494 nan 8.250 nan 0.000 0.445 214 V N 3.344 123.397 119.914 0.231 0.000 2.448 214 V HA 0.260 4.380 4.120 -0.001 0.000 0.295 214 V C -0.365 175.788 176.094 0.099 0.000 1.025 214 V CA -0.819 61.575 62.300 0.155 0.000 0.859 214 V CB 1.767 33.723 31.823 0.221 0.000 0.988 214 V HN 0.801 nan 8.190 nan 0.000 0.431 215 T N 4.415 118.988 114.554 0.032 0.000 2.767 215 T HA 0.328 4.677 4.350 -0.001 0.000 0.288 215 T C -0.016 174.692 174.700 0.014 0.000 0.963 215 T CA -0.241 61.872 62.100 0.021 0.000 1.019 215 T CB 0.824 69.695 68.868 0.005 0.000 0.923 215 T HN 0.627 nan 8.240 nan 0.000 0.468 216 N N 1.862 120.580 118.700 0.030 0.000 2.489 216 N HA 0.272 5.012 4.740 -0.001 0.000 0.284 216 N C -0.024 175.510 175.510 0.041 0.000 1.158 216 N CA -0.951 52.118 53.050 0.032 0.000 0.965 216 N CB 1.027 39.541 38.487 0.044 0.000 1.195 216 N HN 0.482 nan 8.380 nan 0.000 0.506 217 R N 0.385 120.917 120.500 0.052 0.000 2.643 217 R HA -0.009 4.331 4.340 -0.001 0.000 0.270 217 R C 0.411 176.765 176.300 0.091 0.000 1.061 217 R CA -0.169 55.983 56.100 0.087 0.000 1.107 217 R CB 0.359 30.721 30.300 0.104 0.000 0.999 217 R HN 0.711 nan 8.270 nan 0.000 0.460 218 D N 0.602 121.063 120.400 0.101 0.000 2.371 218 D HA -0.025 4.614 4.640 -0.001 0.000 0.221 218 D C -0.546 175.805 176.300 0.084 0.000 0.986 218 D CA 0.375 54.423 54.000 0.080 0.000 0.899 218 D CB 0.324 41.169 40.800 0.074 0.000 0.902 218 D HN 0.219 nan 8.370 nan 0.000 0.530 219 S N -1.171 114.617 115.700 0.147 0.000 2.569 219 S HA 0.461 4.931 4.470 -0.001 0.000 0.280 219 S C -0.694 174.089 174.600 0.304 0.000 1.111 219 S CA -0.905 57.393 58.200 0.163 0.000 0.887 219 S CB 1.060 64.455 63.200 0.324 0.000 1.095 219 S HN 0.087 nan 8.310 nan 0.000 0.476 220 F N 0.894 120.823 119.950 -0.034 0.000 3.090 220 F HA -0.209 4.318 4.527 0.000 0.000 0.282 220 F C 1.894 177.672 175.800 -0.037 0.000 0.923 220 F CA 0.831 58.803 58.000 -0.047 0.000 0.977 220 F CB -1.652 37.294 39.000 -0.090 0.000 0.954 220 F HN 0.799 nan 8.300 nan 0.000 0.695 221 E N 0.983 121.235 120.200 0.086 0.000 2.333 221 E HA -0.203 4.146 4.350 -0.001 0.000 0.198 221 E C 1.355 177.985 176.600 0.050 0.000 1.007 221 E CA 1.692 58.129 56.400 0.062 0.000 0.845 221 E CB -0.236 29.485 29.700 0.036 0.000 0.766 221 E HN 0.623 nan 8.360 nan 0.000 0.507 222 K N 0.418 120.845 120.400 0.045 0.000 2.444 222 K HA 0.154 4.473 4.320 -0.001 0.000 0.193 222 K C 2.075 178.703 176.600 0.046 0.000 1.024 222 K CA -0.019 56.291 56.287 0.038 0.000 1.077 222 K CB 0.165 32.678 32.500 0.021 0.000 0.833 222 K HN 0.034 nan 8.250 nan 0.000 0.517 223 R N 0.290 120.829 120.500 0.064 0.000 2.148 223 R HA -0.063 4.277 4.340 -0.001 0.000 0.227 223 R C 1.971 178.287 176.300 0.026 0.000 1.103 223 R CA 0.876 57.009 56.100 0.055 0.000 0.983 223 R CB -0.197 30.140 30.300 0.063 0.000 0.874 223 R HN 0.133 nan 8.270 nan 0.000 0.451 224 I N 1.346 121.930 120.570 0.023 0.000 2.761 224 I HA -0.083 4.086 4.170 -0.001 0.000 0.261 224 I C -0.304 175.823 176.117 0.017 0.000 1.198 224 I CA 0.364 61.672 61.300 0.013 0.000 1.482 224 I CB -0.206 37.803 38.000 0.015 0.000 1.100 224 I HN -0.024 nan 8.210 nan 0.000 0.445 225 N N 2.014 120.729 118.700 0.025 0.000 2.219 225 N HA 0.112 4.852 4.740 -0.001 0.000 0.263 225 N C 1.193 176.712 175.510 0.015 0.000 1.269 225 N CA 1.349 54.414 53.050 0.025 0.000 0.831 225 N CB -0.126 38.376 38.487 0.025 0.000 1.059 225 N HN 0.469 nan 8.380 nan 0.000 0.475 226 G N -0.394 108.413 108.800 0.013 0.000 2.184 226 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.264 226 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.264 226 G C 0.342 175.238 174.900 -0.006 0.000 0.975 226 G CA 0.408 45.511 45.100 0.005 0.000 0.642 226 G HN 0.947 nan 8.290 nan 0.000 0.536 227 A N 0.161 122.972 122.820 -0.014 0.000 2.386 227 A HA 0.618 4.937 4.320 -0.001 0.000 0.248 227 A C 0.531 178.080 177.584 -0.059 0.000 1.082 227 A CA 0.752 52.776 52.037 -0.022 0.000 0.789 227 A CB 0.269 19.255 19.000 -0.024 0.000 1.025 227 A HN 1.191 nan 8.150 nan 0.000 0.490 228 E N 1.018 121.192 120.200 -0.044 0.000 2.293 228 E HA 0.619 4.969 4.350 -0.001 0.000 0.270 228 E C -1.509 175.055 176.600 -0.060 0.000 0.879 228 E CA -0.693 55.664 56.400 -0.073 0.000 0.756 228 E CB 1.405 31.079 29.700 -0.043 0.000 1.208 228 E HN 0.464 nan 8.360 nan 0.000 0.428 229 I N 2.478 122.984 120.570 -0.107 0.000 2.315 229 I HA 0.375 4.544 4.170 -0.001 0.000 0.291 229 I C 0.118 176.223 176.117 -0.021 0.000 1.006 229 I CA -0.581 60.683 61.300 -0.060 0.000 1.265 229 I CB 0.906 38.833 38.000 -0.122 0.000 1.387 229 I HN 0.338 nan 8.210 nan 0.000 0.475 230 R N 6.765 127.274 120.500 0.015 0.000 2.740 230 R HA 0.774 5.114 4.340 -0.001 0.000 0.282 230 R C -1.160 175.157 176.300 0.029 0.000 0.969 230 R CA -0.845 55.262 56.100 0.012 0.000 0.918 230 R CB 2.677 32.978 30.300 0.003 0.000 1.175 230 R HN 0.528 nan 8.270 nan 0.000 0.464 231 I N 1.198 121.781 120.570 0.022 0.000 2.499 231 I HA 0.657 4.826 4.170 -0.001 0.000 0.288 231 I C 0.135 176.268 176.117 0.028 0.000 1.048 231 I CA -0.576 60.741 61.300 0.029 0.000 1.062 231 I CB 2.269 40.276 38.000 0.011 0.000 1.238 231 I HN 0.848 nan 8.210 nan 0.000 0.426 232 G N 3.867 112.702 108.800 0.058 0.000 2.427 232 G HA2 0.246 4.206 3.960 -0.001 0.000 0.306 232 G HA3 0.246 4.206 3.960 -0.001 0.000 0.306 232 G C -0.981 174.000 174.900 0.134 0.000 1.280 232 G CA -0.301 44.836 45.100 0.062 0.000 0.837 232 G HN 0.449 nan 8.290 nan 0.000 0.482 233 D N -0.396 120.079 120.400 0.126 0.000 2.474 233 D HA 0.199 4.838 4.640 -0.001 0.000 0.213 233 D C 0.854 177.277 176.300 0.204 0.000 1.120 233 D CA 0.309 54.428 54.000 0.197 0.000 0.836 233 D CB 1.263 42.116 40.800 0.089 0.000 1.019 233 D HN 0.280 nan 8.370 nan 0.000 0.507 234 S N 0.582 116.325 115.700 0.072 0.000 2.554 234 S HA 0.328 4.797 4.470 -0.001 0.000 0.278 234 S C 0.792 175.285 174.600 -0.178 0.000 1.242 234 S CA -0.492 57.692 58.200 -0.028 0.000 1.051 234 S CB 0.776 63.956 63.200 -0.033 0.000 0.986 234 S HN 0.076 nan 8.310 nan 0.000 0.502 235 L N 2.885 123.964 121.223 -0.240 0.000 2.700 235 L HA 0.274 4.614 4.340 -0.001 0.000 0.234 235 L C -0.119 176.557 176.870 -0.323 0.000 1.156 235 L CA -0.186 54.423 54.840 -0.385 0.000 0.946 235 L CB -0.029 41.798 42.059 -0.388 0.000 1.216 235 L HN 0.568 nan 8.230 nan 0.000 0.493 236 D N 1.742 121.982 120.400 -0.266 0.000 2.458 236 D HA -0.074 4.566 4.640 -0.001 0.000 0.243 236 D C 0.818 176.829 176.300 -0.482 0.000 1.146 236 D CA 0.565 54.378 54.000 -0.312 0.000 0.877 236 D CB 0.456 41.101 40.800 -0.257 0.000 1.176 236 D HN 0.182 nan 8.370 nan 0.000 0.461 237 N N 2.991 121.402 118.700 -0.481 0.000 2.754 237 N HA -0.269 4.471 4.740 -0.001 0.000 0.248 237 N C -0.699 174.505 175.510 -0.510 0.000 1.093 237 N CA 0.298 53.047 53.050 -0.503 0.000 0.699 237 N CB -0.685 37.325 38.487 -0.795 0.000 1.016 237 N HN 0.483 nan 8.380 nan 0.000 0.552 238 N N -1.924 116.466 118.700 -0.515 0.000 2.741 238 N HA -0.223 4.517 4.740 -0.001 0.000 0.251 238 N C 1.004 176.063 175.510 -0.752 0.000 1.112 238 N CA 1.765 54.381 53.050 -0.724 0.000 0.750 238 N CB -1.640 36.141 38.487 -1.176 0.000 1.119 238 N HN 0.953 nan 8.380 nan 0.000 0.561 239 G N -0.222 108.261 108.800 -0.528 0.000 2.195 239 G HA2 -0.335 3.625 3.960 -0.001 0.000 0.246 239 G HA3 -0.335 3.625 3.960 -0.001 0.000 0.246 239 G C 0.556 175.309 174.900 -0.246 0.000 0.984 239 G CA 0.336 45.197 45.100 -0.398 0.000 0.633 239 G HN 0.450 nan 8.290 nan 0.000 0.525 240 N N 0.436 118.973 118.700 -0.271 0.000 2.551 240 N HA 0.077 4.817 4.740 -0.001 0.000 0.199 240 N C 1.054 176.631 175.510 0.113 0.000 1.277 240 N CA 0.874 53.866 53.050 -0.096 0.000 0.870 240 N CB -0.120 38.287 38.487 -0.133 0.000 1.028 240 N HN 0.550 nan 8.380 nan 0.000 0.452 241 H N -0.486 118.502 119.070 -0.137 0.000 2.885 241 H HA 0.236 4.792 4.556 0.000 0.000 0.260 241 H C 0.269 175.555 175.328 -0.069 0.000 0.985 241 H CA -0.350 55.642 56.048 -0.093 0.000 1.210 241 H CB 0.298 30.003 29.762 -0.096 0.000 1.466 241 H HN 0.077 nan 8.280 nan 0.000 0.493 242 N N 2.281 121.008 118.700 0.045 0.000 2.305 242 N HA -0.015 4.724 4.740 -0.001 0.000 0.232 242 N C -2.398 173.112 175.510 0.001 0.000 1.274 242 N CA -0.738 52.322 53.050 0.017 0.000 0.870 242 N CB -0.133 38.362 38.487 0.013 0.000 1.105 242 N HN 0.043 nan 8.380 nan 0.000 0.436 243 P HA -0.083 nan 4.420 nan 0.000 0.259 243 P C 0.102 177.397 177.300 -0.008 0.000 1.163 243 P CA 0.475 63.571 63.100 -0.008 0.000 0.760 243 P CB 0.371 32.068 31.700 -0.005 0.000 0.762 244 R N 3.879 124.371 120.500 -0.014 0.000 2.347 244 R HA 0.077 4.417 4.340 -0.001 0.000 0.304 244 R C 1.129 177.426 176.300 -0.005 0.000 1.072 244 R CA -0.107 55.984 56.100 -0.014 0.000 0.980 244 R CB 0.080 30.367 30.300 -0.022 0.000 0.986 244 R HN 0.609 nan 8.270 nan 0.000 0.448 245 c N 3.442 122.039 118.600 -0.005 0.000 2.505 245 c HA 0.444 5.014 4.570 -0.001 0.000 0.279 245 c C 0.686 174.789 174.090 0.021 0.000 1.316 245 c CA 0.852 57.190 56.329 0.014 0.000 1.720 245 c CB -0.491 42.033 42.510 0.024 0.000 2.050 245 c HN 0.834 nan 8.230 nan 0.000 0.493 246 A N -0.782 122.020 122.820 -0.030 0.000 2.566 246 A HA 0.589 4.909 4.320 -0.001 0.000 0.290 246 A C -1.638 175.881 177.584 -0.107 0.000 1.071 246 A CA -0.216 51.800 52.037 -0.034 0.000 0.658 246 A CB 0.604 19.609 19.000 0.009 0.000 1.285 246 A HN 0.370 nan 8.150 nan 0.000 0.427 247 V N 1.477 121.357 119.914 -0.057 0.000 2.384 247 V HA 0.382 4.502 4.120 -0.001 0.000 0.287 247 V C -0.223 175.836 176.094 -0.058 0.000 1.020 247 V CA -0.183 62.081 62.300 -0.061 0.000 0.850 247 V CB 1.304 33.123 31.823 -0.007 0.000 0.987 247 V HN 0.641 nan 8.190 nan 0.000 0.436 248 I N 4.695 125.187 120.570 -0.130 0.000 2.329 248 I HA 0.089 4.258 4.170 -0.001 0.000 0.295 248 I C 1.551 177.697 176.117 0.048 0.000 1.109 248 I CA 0.153 61.424 61.300 -0.048 0.000 1.297 248 I CB 1.010 38.931 38.000 -0.132 0.000 1.433 248 I HN 0.700 nan 8.210 nan 0.000 0.509 249 T N 3.189 117.807 114.554 0.106 0.000 2.777 249 T HA -0.050 4.300 4.350 -0.001 0.000 0.266 249 T C 0.649 175.392 174.700 0.071 0.000 1.040 249 T CA 1.118 63.263 62.100 0.076 0.000 1.141 249 T CB -0.012 68.904 68.868 0.080 0.000 0.868 249 T HN 0.772 nan 8.240 nan 0.000 0.444 250 S N -0.652 115.109 115.700 0.102 0.000 2.633 250 S HA 0.547 5.017 4.470 -0.001 0.000 0.271 250 S C -1.984 172.680 174.600 0.107 0.000 1.112 250 S CA -1.202 57.048 58.200 0.083 0.000 0.828 250 S CB 0.702 63.934 63.200 0.054 0.000 1.086 250 S HN 0.212 nan 8.310 nan 0.000 0.461 251 I N 1.919 122.539 120.570 0.084 0.000 2.534 251 I HA 0.409 4.579 4.170 -0.001 0.000 0.286 251 I C -2.576 173.569 176.117 0.046 0.000 1.094 251 I CA -2.187 59.159 61.300 0.078 0.000 1.055 251 I CB 2.755 40.818 38.000 0.104 0.000 1.225 251 I HN 0.511 nan 8.210 nan 0.000 0.435 252 P HA 0.039 nan 4.420 nan 0.000 0.266 252 P C -0.091 177.222 177.300 0.021 0.000 1.195 252 P CA -0.181 62.930 63.100 0.018 0.000 0.768 252 P CB 0.738 32.443 31.700 0.008 0.000 0.838 253 A N 3.027 125.858 122.820 0.018 0.000 2.589 253 A HA 0.233 4.553 4.320 -0.001 0.000 0.259 253 A C 1.673 179.273 177.584 0.026 0.000 1.000 253 A CA 0.929 52.980 52.037 0.024 0.000 0.847 253 A CB -1.746 17.263 19.000 0.015 0.000 0.885 253 A HN 0.978 nan 8.150 nan 0.000 0.508 254 G N 1.064 109.885 108.800 0.034 0.000 2.196 254 G HA2 0.085 4.044 3.960 -0.001 0.000 0.268 254 G HA3 0.085 4.044 3.960 -0.001 0.000 0.268 254 G C 0.646 175.559 174.900 0.021 0.000 0.975 254 G CA 0.958 46.077 45.100 0.031 0.000 0.648 254 G HN 2.306 nan 8.290 nan 0.000 0.538 255 A N -0.458 122.373 122.820 0.019 0.000 2.287 255 A HA 0.793 5.113 4.320 -0.001 0.000 0.273 255 A C 0.547 178.139 177.584 0.013 0.000 1.091 255 A CA 0.642 52.685 52.037 0.010 0.000 0.817 255 A CB 0.903 19.905 19.000 0.003 0.000 1.069 255 A HN 0.951 nan 8.150 nan 0.000 0.492 256 S N 0.366 116.067 115.700 0.001 0.000 2.530 256 S HA 0.542 5.011 4.470 -0.001 0.000 0.322 256 S C -0.457 174.122 174.600 -0.034 0.000 1.085 256 S CA -0.348 57.855 58.200 0.005 0.000 1.096 256 S CB 1.294 64.499 63.200 0.009 0.000 0.988 256 S HN 0.711 nan 8.310 nan 0.000 0.466 257 T N 2.810 117.335 114.554 -0.049 0.000 2.797 257 T HA 0.369 4.718 4.350 -0.001 0.000 0.279 257 T C -0.377 174.109 174.700 -0.356 0.000 0.991 257 T CA -0.599 61.358 62.100 -0.238 0.000 0.979 257 T CB 1.383 70.054 68.868 -0.328 0.000 0.943 257 T HN 0.618 nan 8.240 nan 0.000 0.444 258 E N 2.390 122.352 120.200 -0.397 0.000 2.175 258 E HA 0.476 4.825 4.350 -0.001 0.000 0.278 258 E C -1.314 175.005 176.600 -0.468 0.000 0.969 258 E CA -0.642 55.605 56.400 -0.255 0.000 0.796 258 E CB 0.608 30.250 29.700 -0.095 0.000 1.104 258 E HN 0.418 nan 8.360 nan 0.000 0.395 259 F N 2.541 122.532 119.950 0.068 0.000 2.458 259 F HA 0.272 4.798 4.527 -0.000 0.000 0.336 259 F C 0.231 176.079 175.800 0.080 0.000 1.114 259 F CA -1.013 57.024 58.000 0.063 0.000 0.987 259 F CB 1.637 40.671 39.000 0.057 0.000 1.130 259 F HN 0.255 nan 8.300 nan 0.000 0.458 260 Q N 2.161 122.085 119.800 0.207 0.000 2.314 260 Q HA 0.185 4.525 4.340 -0.001 0.000 0.257 260 Q C 0.231 176.332 176.000 0.168 0.000 0.975 260 Q CA 0.002 55.908 55.803 0.171 0.000 0.933 260 Q CB 1.325 30.137 28.738 0.123 0.000 1.195 260 Q HN 0.821 nan 8.270 nan 0.000 0.426 261 c N 2.663 121.357 118.600 0.157 0.000 2.791 261 c HA 0.055 4.625 4.570 -0.001 0.000 0.270 261 c C 0.997 175.117 174.090 0.051 0.000 1.257 261 c CA -0.408 55.976 56.329 0.092 0.000 1.699 261 c CB -1.020 41.528 42.510 0.063 0.000 1.904 261 c HN 0.849 nan 8.230 nan 0.000 0.603 262 N N 0.952 119.718 118.700 0.110 0.000 1.347 262 N HA -0.192 4.547 4.740 -0.001 0.000 0.148 262 N C 0.498 175.970 175.510 -0.064 0.000 0.780 262 N CA 2.076 55.199 53.050 0.122 0.000 1.015 262 N CB -1.634 36.901 38.487 0.080 0.000 1.262 262 N HN 0.538 nan 8.380 nan 0.000 0.496 263 G N 0.885 109.572 108.800 -0.187 0.000 4.566 263 G HA2 0.571 4.530 3.960 -0.001 0.000 0.307 263 G HA3 0.571 4.530 3.960 -0.001 0.000 0.307 263 G C 0.169 174.871 174.900 -0.328 0.000 1.383 263 G CA -0.223 44.538 45.100 -0.566 0.000 0.910 263 G HN 0.441 nan 8.290 nan 0.000 0.538 264 M N -0.098 119.358 119.600 -0.241 0.000 2.233 264 M HA 0.509 4.989 4.480 -0.001 0.000 0.355 264 M C -1.311 174.897 176.300 -0.153 0.000 1.191 264 M CA -0.655 54.560 55.300 -0.141 0.000 1.101 264 M CB 1.432 33.989 32.600 -0.072 0.000 1.592 264 M HN -0.124 nan 8.290 nan 0.000 0.461 265 D N 2.326 122.655 120.400 -0.118 0.000 2.256 265 D HA 0.712 5.352 4.640 -0.001 0.000 0.250 265 D C -0.001 176.264 176.300 -0.059 0.000 1.093 265 D CA 0.385 54.318 54.000 -0.113 0.000 0.882 265 D CB 1.768 42.502 40.800 -0.110 0.000 1.185 265 D HN 0.942 nan 8.370 nan 0.000 0.437 266 G N 0.731 109.503 108.800 -0.047 0.000 2.596 266 G HA2 0.132 4.092 3.960 -0.001 0.000 0.296 266 G HA3 0.132 4.092 3.960 -0.001 0.000 0.296 266 G C 0.134 175.010 174.900 -0.040 0.000 1.513 266 G CA -0.649 44.441 45.100 -0.017 0.000 0.851 266 G HN 0.302 nan 8.290 nan 0.000 0.548 267 R N -0.335 120.106 120.500 -0.099 0.000 2.156 267 R HA 0.174 4.513 4.340 -0.001 0.000 0.207 267 R C -0.430 175.614 176.300 -0.427 0.000 1.040 267 R CA 0.687 56.605 56.100 -0.302 0.000 1.013 267 R CB 0.091 30.076 30.300 -0.524 0.000 0.931 267 R HN 0.535 nan 8.270 nan 0.000 0.465 268 Y N -0.509 119.759 120.300 -0.053 0.000 2.409 268 Y HA 0.415 4.964 4.550 -0.001 0.000 0.339 268 Y C -0.371 175.496 175.900 -0.055 0.000 1.033 268 Y CA -1.051 57.004 58.100 -0.074 0.000 1.094 268 Y CB 2.215 40.621 38.460 -0.090 0.000 1.210 268 Y HN -0.368 nan 8.280 nan 0.000 0.456 269 V N 3.849 123.831 119.914 0.113 0.000 2.378 269 V HA 0.312 4.432 4.120 -0.001 0.000 0.288 269 V C -0.550 175.625 176.094 0.135 0.000 1.016 269 V CA -0.941 61.426 62.300 0.112 0.000 0.840 269 V CB 0.985 32.889 31.823 0.135 0.000 0.994 269 V HN 0.811 nan 8.190 nan 0.000 0.431 270 N N 4.854 123.626 118.700 0.120 0.000 2.361 270 N HA 0.650 5.389 4.740 -0.001 0.000 0.302 270 N C -1.183 174.444 175.510 0.195 0.000 1.074 270 N CA -0.535 52.597 53.050 0.136 0.000 0.850 270 N CB 2.724 41.218 38.487 0.011 0.000 1.228 270 N HN 0.482 nan 8.380 nan 0.000 0.491 271 I N 2.426 123.180 120.570 0.306 0.000 2.439 271 I HA 0.307 4.477 4.170 -0.001 0.000 0.285 271 I C -0.550 175.719 176.117 0.254 0.000 1.021 271 I CA -0.868 60.574 61.300 0.236 0.000 1.091 271 I CB 1.688 39.833 38.000 0.241 0.000 1.242 271 I HN 0.069 nan 8.210 nan 0.000 0.439 272 V N 5.289 125.300 119.914 0.161 0.000 2.823 272 V HA 0.558 4.678 4.120 -0.001 0.000 0.312 272 V C -0.219 175.934 176.094 0.099 0.000 1.072 272 V CA -0.745 61.660 62.300 0.175 0.000 0.937 272 V CB 2.665 34.573 31.823 0.141 0.000 1.013 272 V HN 0.477 nan 8.190 nan 0.000 0.430 273 I N 5.247 125.875 120.570 0.097 0.000 2.347 273 I HA 0.344 4.514 4.170 -0.001 0.000 0.283 273 I C -2.241 173.904 176.117 0.047 0.000 1.058 273 I CA -1.720 59.611 61.300 0.050 0.000 1.202 273 I CB 1.887 39.908 38.000 0.033 0.000 1.386 273 I HN 0.479 nan 8.210 nan 0.000 0.475 274 P HA 0.108 nan 4.420 nan 0.000 0.274 274 P C 0.765 178.074 177.300 0.016 0.000 1.231 274 P CA 0.330 63.446 63.100 0.027 0.000 0.790 274 P CB 1.192 32.901 31.700 0.015 0.000 0.951 275 G N 1.469 110.278 108.800 0.015 0.000 2.180 275 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.263 275 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.263 275 G C 0.195 175.096 174.900 0.002 0.000 0.989 275 G CA 0.847 45.952 45.100 0.007 0.000 0.692 275 G HN 1.014 nan 8.290 nan 0.000 0.526 276 R N -1.984 118.516 120.500 0.001 0.000 2.752 276 R HA 0.655 4.994 4.340 -0.001 0.000 0.277 276 R C -1.273 175.010 176.300 -0.028 0.000 1.024 276 R CA -1.056 55.037 56.100 -0.013 0.000 0.866 276 R CB 0.785 31.077 30.300 -0.014 0.000 1.278 276 R HN 0.106 nan 8.270 nan 0.000 0.473 277 E N 0.603 120.773 120.200 -0.051 0.000 2.200 277 E HA 0.258 4.608 4.350 -0.001 0.000 0.283 277 E C -0.854 175.665 176.600 -0.136 0.000 1.015 277 E CA -0.361 55.981 56.400 -0.096 0.000 0.819 277 E CB 1.111 30.747 29.700 -0.107 0.000 1.081 277 E HN 0.278 nan 8.360 nan 0.000 0.397 278 E N 1.826 121.918 120.200 -0.181 0.000 2.437 278 E HA 0.235 4.584 4.350 -0.001 0.000 0.280 278 E C -1.589 174.844 176.600 -0.279 0.000 1.044 278 E CA -0.743 55.537 56.400 -0.200 0.000 0.826 278 E CB 1.120 30.779 29.700 -0.069 0.000 1.358 278 E HN 0.367 nan 8.360 nan 0.000 0.459 279 Y N 0.668 120.892 120.300 -0.126 0.000 2.328 279 Y HA 0.380 4.929 4.550 -0.001 0.000 0.337 279 Y C 0.298 176.073 175.900 -0.209 0.000 1.008 279 Y CA -0.882 57.099 58.100 -0.199 0.000 1.129 279 Y CB 1.199 39.444 38.460 -0.358 0.000 1.185 279 Y HN 0.168 nan 8.280 nan 0.000 0.476 280 L N 4.123 125.336 121.223 -0.016 0.000 2.257 280 L HA 0.511 4.851 4.340 -0.001 0.000 0.290 280 L C -0.473 176.332 176.870 -0.108 0.000 1.044 280 L CA 0.128 54.947 54.840 -0.035 0.000 0.810 280 L CB 0.630 42.707 42.059 0.031 0.000 1.193 280 L HN 0.579 nan 8.230 nan 0.000 0.425 281 T N 6.816 121.277 114.554 -0.154 0.000 2.847 281 T HA 0.608 4.957 4.350 -0.001 0.000 0.291 281 T C -0.594 174.042 174.700 -0.108 0.000 0.998 281 T CA -0.266 61.733 62.100 -0.168 0.000 0.967 281 T CB 0.726 69.426 68.868 -0.279 0.000 0.954 281 T HN 0.413 nan 8.240 nan 0.000 0.441 282 L N 2.156 123.301 121.223 -0.129 0.000 2.356 282 L HA 0.440 4.779 4.340 -0.001 0.000 0.277 282 L C 0.608 177.394 176.870 -0.140 0.000 0.996 282 L CA -0.861 53.864 54.840 -0.191 0.000 0.822 282 L CB 1.647 43.452 42.059 -0.422 0.000 1.256 282 L HN 0.732 nan 8.230 nan 0.000 0.413 283 c N 1.027 119.575 118.600 -0.087 0.000 2.634 283 c HA 0.234 4.803 4.570 -0.001 0.000 0.268 283 c C 0.675 174.713 174.090 -0.087 0.000 1.322 283 c CA 0.199 56.498 56.329 -0.050 0.000 1.737 283 c CB -0.766 41.743 42.510 -0.001 0.000 1.976 283 c HN 0.868 nan 8.230 nan 0.000 0.547 284 E N -1.096 119.025 120.200 -0.132 0.000 2.935 284 E HA 0.364 4.713 4.350 -0.001 0.000 0.321 284 E C -1.808 174.700 176.600 -0.153 0.000 1.070 284 E CA -0.017 56.303 56.400 -0.133 0.000 0.882 284 E CB 0.865 30.527 29.700 -0.063 0.000 1.224 284 E HN -0.128 nan 8.360 nan 0.000 0.445 285 V N 4.160 123.961 119.914 -0.188 0.000 2.380 285 V HA 0.444 4.563 4.120 -0.001 0.000 0.286 285 V C -0.450 175.617 176.094 -0.045 0.000 1.015 285 V CA -0.660 61.554 62.300 -0.143 0.000 0.834 285 V CB 1.508 33.135 31.823 -0.327 0.000 1.009 285 V HN 0.596 nan 8.190 nan 0.000 0.428 286 E N 3.129 123.325 120.200 -0.006 0.000 2.204 286 E HA 0.697 5.047 4.350 -0.001 0.000 0.276 286 E C -1.206 175.300 176.600 -0.155 0.000 0.974 286 E CA -0.633 55.717 56.400 -0.083 0.000 0.815 286 E CB 2.678 32.394 29.700 0.026 0.000 1.119 286 E HN 0.425 nan 8.360 nan 0.000 0.393 287 V N 3.535 123.217 119.914 -0.386 0.000 2.531 287 V HA 0.309 4.428 4.120 -0.001 0.000 0.301 287 V C -1.333 174.429 176.094 -0.552 0.000 1.034 287 V CA -0.858 61.263 62.300 -0.298 0.000 0.865 287 V CB 0.657 32.411 31.823 -0.116 0.000 0.995 287 V HN 0.574 nan 8.190 nan 0.000 0.424 288 Y N 2.629 122.994 120.300 0.110 0.000 2.377 288 Y HA 0.912 5.462 4.550 -0.000 0.000 0.339 288 Y C 0.761 176.797 175.900 0.226 0.000 1.011 288 Y CA 0.024 58.205 58.100 0.136 0.000 1.093 288 Y CB 2.366 40.897 38.460 0.117 0.000 1.201 288 Y HN 0.887 nan 8.280 nan 0.000 0.455 289 G N 0.196 109.219 108.800 0.372 0.000 2.356 289 G HA2 0.351 4.311 3.960 -0.001 0.000 0.281 289 G HA3 0.351 4.311 3.960 -0.001 0.000 0.281 289 G C -1.646 173.483 174.900 0.382 0.000 1.246 289 G CA -0.735 44.674 45.100 0.514 0.000 0.889 289 G HN 0.564 nan 8.290 nan 0.000 0.486 290 S N -1.865 114.066 115.700 0.385 0.000 2.664 290 S HA 0.597 5.066 4.470 -0.001 0.000 0.304 290 S C 1.191 175.849 174.600 0.096 0.000 1.099 290 S CA 0.059 58.421 58.200 0.270 0.000 1.003 290 S CB 1.713 65.184 63.200 0.453 0.000 1.092 290 S HN 0.915 nan 8.310 nan 0.000 0.525 291 V N 2.597 122.517 119.914 0.010 0.000 2.346 291 V HA 0.211 4.331 4.120 -0.001 0.000 0.244 291 V C 0.301 176.170 176.094 -0.376 0.000 1.037 291 V CA 0.829 62.985 62.300 -0.240 0.000 1.029 291 V CB -1.128 30.626 31.823 -0.116 0.000 0.663 291 V HN 0.826 nan 8.190 nan 0.000 0.454 292 L N 1.332 122.438 121.223 -0.195 0.000 2.431 292 L HA -0.125 4.215 4.340 -0.001 0.000 0.621 292 L C -0.893 175.937 176.870 -0.066 0.000 1.001 292 L CA -0.321 54.337 54.840 -0.303 0.000 1.325 292 L CB -0.972 40.624 42.059 -0.771 0.000 1.972 292 L HN 0.344 nan 8.230 nan 0.000 0.953 293 D N 0.000 120.521 120.400 0.202 0.000 6.856 293 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 293 D CA 0.000 54.142 54.000 0.236 0.000 0.868 293 D CB 0.000 40.934 40.800 0.224 0.000 0.688 293 D HN 0.000 nan 8.370 nan 0.000 0.683