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 3fuw_1_A DATA FIRST_RESID 6 DATA SEQUENCE SPQSVRALLE RHGLFADKRF GQNFLVSEAH LRRIVEAARP FTGPVFEVGP DATA SEQUENCE GLGALTRALL EAGAEVTAIE KDLRLRPVLE ETLSGLPVRL VFQDALLYPW DATA SEQUENCE EEVPQGSLLV ANLPYHIATP LVTRLLKTGR FARLVFLVQK EVAERMTARP DATA SEQUENCE KTPAYGVLTL RVAHHAVAER LFDLPPGAFF PPPKVWSSLV RLTPTGALDD DATA SEQUENCE PGLFRLVEAA FGKRRKTLLN ALAAAGYPKA RVEEALRALG LPPRVRAEEL DATA SEQUENCE DLEAFRRLRE GLE 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.576 174.600 -0.041 0.000 1.055 6 S CA 0.000 58.179 58.200 -0.035 0.000 1.107 6 S CB 0.000 63.175 63.200 -0.042 0.000 0.593 7 P HA -0.033 nan 4.420 nan 0.000 0.220 7 P C 1.120 178.298 177.300 -0.204 0.000 1.148 7 P CA 1.018 64.079 63.100 -0.065 0.000 0.803 7 P CB 0.211 31.919 31.700 0.013 0.000 0.782 8 Q N -0.319 119.400 119.800 -0.134 0.000 2.079 8 Q HA -0.110 4.265 4.340 0.059 0.000 0.200 8 Q C 2.358 178.270 176.000 -0.146 0.000 0.974 8 Q CA 2.085 57.802 55.803 -0.144 0.000 0.840 8 Q CB -1.302 27.388 28.738 -0.081 0.000 0.898 8 Q HN 0.333 nan 8.270 nan 0.000 0.430 9 S N -0.761 114.876 115.700 -0.105 0.000 2.383 9 S HA -0.106 4.399 4.470 0.059 0.000 0.227 9 S C 2.043 176.585 174.600 -0.097 0.000 1.026 9 S CA 1.192 59.343 58.200 -0.082 0.000 0.981 9 S CB -0.703 62.464 63.200 -0.054 0.000 0.818 9 S HN 0.138 nan 8.310 nan 0.000 0.472 10 V N 2.402 122.245 119.914 -0.118 0.000 2.307 10 V HA -0.116 4.039 4.120 0.059 0.000 0.245 10 V C 2.951 178.926 176.094 -0.197 0.000 1.045 10 V CA 2.086 64.324 62.300 -0.104 0.000 1.024 10 V CB -0.874 30.941 31.823 -0.013 0.000 0.651 10 V HN 0.498 nan 8.190 nan 0.000 0.449 11 R N 0.215 120.436 120.500 -0.466 0.000 2.083 11 R HA -0.214 4.161 4.340 0.059 0.000 0.237 11 R C 2.311 178.505 176.300 -0.177 0.000 1.137 11 R CA 1.912 57.702 56.100 -0.515 0.000 0.951 11 R CB -0.511 29.373 30.300 -0.693 0.000 0.851 11 R HN 0.494 nan 8.270 nan 0.000 0.434 12 A N 0.955 123.689 122.820 -0.144 0.000 1.933 12 A HA -0.171 4.184 4.320 0.059 0.000 0.218 12 A C 2.037 179.591 177.584 -0.049 0.000 1.175 12 A CA 1.249 53.240 52.037 -0.078 0.000 0.628 12 A CB -0.538 18.419 19.000 -0.072 0.000 0.814 12 A HN 0.396 nan 8.150 nan 0.000 0.444 13 L N -0.274 120.924 121.223 -0.042 0.000 2.056 13 L HA -0.070 4.306 4.340 0.059 0.000 0.207 13 L C 2.275 179.181 176.870 0.061 0.000 1.078 13 L CA 1.581 56.428 54.840 0.011 0.000 0.749 13 L CB -0.499 41.564 42.059 0.007 0.000 0.901 13 L HN 0.399 nan 8.230 nan 0.000 0.433 14 L N -0.620 120.621 121.223 0.030 0.000 2.012 14 L HA -0.238 4.137 4.340 0.059 0.000 0.210 14 L C 2.580 179.500 176.870 0.084 0.000 1.073 14 L CA 1.699 56.580 54.840 0.068 0.000 0.748 14 L CB -0.715 41.427 42.059 0.139 0.000 0.891 14 L HN 0.354 nan 8.230 nan 0.000 0.431 15 E N -0.230 120.003 120.200 0.056 0.000 2.077 15 E HA -0.270 4.115 4.350 0.059 0.000 0.193 15 E C 2.288 178.890 176.600 0.004 0.000 0.989 15 E CA 1.076 57.503 56.400 0.046 0.000 0.800 15 E CB -0.141 29.574 29.700 0.025 0.000 0.746 15 E HN 0.344 nan 8.360 nan 0.000 0.452 16 R N 0.297 120.768 120.500 -0.049 0.000 2.096 16 R HA -0.131 4.244 4.340 0.059 0.000 0.235 16 R C 1.712 177.877 176.300 -0.225 0.000 1.127 16 R CA 1.207 57.216 56.100 -0.152 0.000 0.968 16 R CB 0.021 30.186 30.300 -0.226 0.000 0.861 16 R HN 0.251 nan 8.270 nan 0.000 0.440 17 H N -1.128 117.926 119.070 -0.027 0.000 2.526 17 H HA 0.150 4.741 4.556 0.059 0.000 0.274 17 H C 0.665 175.977 175.328 -0.026 0.000 0.999 17 H CA 0.740 56.766 56.048 -0.037 0.000 1.157 17 H CB 0.708 30.432 29.762 -0.063 0.000 1.407 17 H HN 0.526 nan 8.280 nan 0.000 0.568 18 G N 1.518 110.365 108.800 0.077 0.000 2.273 18 G HA2 -0.275 3.721 3.960 0.059 0.000 0.280 18 G HA3 -0.275 3.721 3.960 0.059 0.000 0.280 18 G C 0.040 174.990 174.900 0.083 0.000 1.047 18 G CA 0.218 45.368 45.100 0.083 0.000 0.869 18 G HN 0.281 nan 8.290 nan 0.000 0.502 19 L N -0.720 120.544 121.223 0.069 0.000 2.344 19 L HA 0.902 5.278 4.340 0.059 0.000 0.272 19 L C 0.384 177.319 176.870 0.108 0.000 1.035 19 L CA -1.444 53.377 54.840 -0.033 0.000 0.807 19 L CB 1.359 43.381 42.059 -0.062 0.000 1.237 19 L HN 0.255 nan 8.230 nan 0.000 0.442 20 F N -0.099 119.933 119.950 0.137 0.000 2.578 20 F HA 0.822 5.384 4.527 0.059 0.000 0.311 20 F C -0.128 175.791 175.800 0.199 0.000 1.094 20 F CA -1.442 56.657 58.000 0.165 0.000 0.923 20 F CB 1.010 40.081 39.000 0.118 0.000 1.230 20 F HN 0.428 nan 8.300 nan 0.000 0.450 21 A N 2.042 125.113 122.820 0.417 0.000 2.492 21 A HA 0.314 4.669 4.320 0.059 0.000 0.254 21 A C -0.497 177.291 177.584 0.339 0.000 1.091 21 A CA -0.017 52.209 52.037 0.315 0.000 0.768 21 A CB -0.148 18.955 19.000 0.172 0.000 1.028 21 A HN 0.756 nan 8.150 nan 0.000 0.498 22 D N 2.204 122.769 120.400 0.276 0.000 2.349 22 D HA 0.249 4.924 4.640 0.059 0.000 0.232 22 D C 0.826 177.279 176.300 0.256 0.000 1.071 22 D CA -0.345 53.874 54.000 0.366 0.000 0.832 22 D CB 1.063 42.120 40.800 0.429 0.000 1.086 22 D HN 0.520 nan 8.370 nan 0.000 0.504 23 K N 2.286 122.787 120.400 0.170 0.000 2.209 23 K HA -0.043 4.313 4.320 0.059 0.000 0.204 23 K C 1.706 178.333 176.600 0.045 0.000 1.048 23 K CA 0.579 56.917 56.287 0.086 0.000 0.940 23 K CB 0.367 32.888 32.500 0.035 0.000 0.729 23 K HN 0.298 nan 8.250 nan 0.000 0.451 24 R N -0.293 120.228 120.500 0.035 0.000 2.241 24 R HA -0.071 4.305 4.340 0.059 0.000 0.224 24 R C 0.852 176.913 176.300 -0.399 0.000 1.101 24 R CA 0.968 56.956 56.100 -0.187 0.000 0.995 24 R CB 0.030 30.212 30.300 -0.196 0.000 0.870 24 R HN 0.171 nan 8.270 nan 0.000 0.463 25 F N -0.808 119.122 119.950 -0.034 0.000 2.653 25 F HA 0.273 4.835 4.527 0.059 0.000 0.304 25 F C 1.271 177.142 175.800 0.119 0.000 1.092 25 F CA 0.077 58.104 58.000 0.046 0.000 1.279 25 F CB 0.953 40.006 39.000 0.088 0.000 1.044 25 F HN 0.033 nan 8.300 nan 0.000 0.564 26 G N 1.512 110.431 108.800 0.198 0.000 2.356 26 G HA2 -0.333 3.662 3.960 0.059 0.000 0.296 26 G HA3 -0.333 3.662 3.960 0.059 0.000 0.296 26 G C 0.059 175.020 174.900 0.102 0.000 1.022 26 G CA -0.153 45.127 45.100 0.300 0.000 0.961 26 G HN 0.439 nan 8.290 nan 0.000 0.510 27 Q N -0.116 119.677 119.800 -0.012 0.000 2.324 27 Q HA 0.384 4.760 4.340 0.059 0.000 0.257 27 Q C -0.184 175.490 176.000 -0.542 0.000 1.080 27 Q CA 0.096 55.681 55.803 -0.362 0.000 0.907 27 Q CB 0.273 28.823 28.738 -0.313 0.000 1.274 27 Q HN 0.546 nan 8.270 nan 0.000 0.434 28 N N 2.781 121.127 118.700 -0.589 0.000 2.558 28 N HA 0.295 5.071 4.740 0.059 0.000 0.285 28 N C -1.603 173.834 175.510 -0.123 0.000 1.112 28 N CA -0.350 52.483 53.050 -0.362 0.000 0.857 28 N CB 0.940 39.211 38.487 -0.361 0.000 1.376 28 N HN 0.265 nan 8.380 nan 0.000 0.526 29 F N 1.224 121.360 119.950 0.309 0.000 2.394 29 F HA 0.411 4.973 4.527 0.059 0.000 0.340 29 F C 0.765 176.747 175.800 0.304 0.000 1.105 29 F CA -0.892 57.284 58.000 0.293 0.000 1.124 29 F CB 0.715 39.847 39.000 0.220 0.000 1.145 29 F HN 0.129 nan 8.300 nan 0.000 0.505 30 L N 3.044 124.502 121.223 0.391 0.000 2.499 30 L HA 0.058 4.433 4.340 0.059 0.000 0.273 30 L C 0.775 177.718 176.870 0.121 0.000 1.195 30 L CA 0.028 54.943 54.840 0.125 0.000 0.882 30 L CB 0.614 42.725 42.059 0.087 0.000 1.133 30 L HN 0.609 nan 8.230 nan 0.000 0.483 31 V N 1.112 121.055 119.914 0.049 0.000 3.621 31 V HA 0.031 4.187 4.120 0.059 0.000 0.263 31 V C 0.753 176.850 176.094 0.006 0.000 1.272 31 V CA 0.441 62.776 62.300 0.057 0.000 1.080 31 V CB 1.031 32.903 31.823 0.081 0.000 0.816 31 V HN 0.751 nan 8.190 nan 0.000 0.451 32 S N 0.058 115.749 115.700 -0.013 0.000 2.449 32 S HA 0.268 4.774 4.470 0.059 0.000 0.310 32 S C 0.970 175.511 174.600 -0.097 0.000 1.096 32 S CA -0.577 57.560 58.200 -0.106 0.000 1.095 32 S CB 1.218 64.230 63.200 -0.314 0.000 1.007 32 S HN 0.325 nan 8.310 nan 0.000 0.474 33 E N 3.617 123.763 120.200 -0.091 0.000 2.153 33 E HA -0.124 4.261 4.350 0.059 0.000 0.194 33 E C 2.111 178.654 176.600 -0.095 0.000 0.988 33 E CA 1.281 57.641 56.400 -0.068 0.000 0.811 33 E CB -0.349 29.317 29.700 -0.057 0.000 0.746 33 E HN 0.776 nan 8.360 nan 0.000 0.466 34 A N 0.905 123.622 122.820 -0.172 0.000 1.933 34 A HA -0.198 4.158 4.320 0.059 0.000 0.218 34 A C 1.819 179.298 177.584 -0.174 0.000 1.175 34 A CA 1.571 53.488 52.037 -0.200 0.000 0.628 34 A CB -0.828 18.015 19.000 -0.261 0.000 0.814 34 A HN 0.343 nan 8.150 nan 0.000 0.444 35 H N -0.537 118.478 119.070 -0.091 0.000 2.389 35 H HA 0.042 4.634 4.556 0.059 0.000 0.299 35 H C 1.960 177.243 175.328 -0.074 0.000 1.081 35 H CA 1.075 57.062 56.048 -0.101 0.000 1.345 35 H CB -0.120 29.596 29.762 -0.077 0.000 1.393 35 H HN 0.356 nan 8.280 nan 0.000 0.520 36 L N 0.335 121.594 121.223 0.060 0.000 2.042 36 L HA -0.211 4.164 4.340 0.059 0.000 0.210 36 L C 2.606 179.489 176.870 0.022 0.000 1.076 36 L CA 1.061 55.924 54.840 0.039 0.000 0.749 36 L CB -0.288 41.784 42.059 0.021 0.000 0.893 36 L HN 0.274 nan 8.230 nan 0.000 0.432 37 R N 0.158 120.653 120.500 -0.008 0.000 2.081 37 R HA -0.112 4.263 4.340 0.059 0.000 0.235 37 R C 2.359 178.645 176.300 -0.024 0.000 1.131 37 R CA 1.265 57.356 56.100 -0.015 0.000 0.960 37 R CB -0.469 29.807 30.300 -0.041 0.000 0.856 37 R HN 0.428 nan 8.270 nan 0.000 0.436 38 R N 0.156 120.619 120.500 -0.062 0.000 2.096 38 R HA -0.045 4.331 4.340 0.059 0.000 0.235 38 R C 2.412 178.691 176.300 -0.036 0.000 1.127 38 R CA 1.219 57.258 56.100 -0.101 0.000 0.968 38 R CB -0.361 29.796 30.300 -0.239 0.000 0.861 38 R HN 0.206 nan 8.270 nan 0.000 0.440 39 I N 0.114 120.690 120.570 0.009 0.000 2.202 39 I HA -0.251 3.954 4.170 0.059 0.000 0.242 39 I C 2.270 178.438 176.117 0.085 0.000 1.091 39 I CA 1.107 62.436 61.300 0.048 0.000 1.368 39 I CB -0.246 37.799 38.000 0.074 0.000 1.058 39 I HN -0.043 nan 8.210 nan 0.000 0.410 40 V N 0.649 120.627 119.914 0.106 0.000 2.343 40 V HA -0.272 3.884 4.120 0.059 0.000 0.247 40 V C 2.311 178.495 176.094 0.149 0.000 1.051 40 V CA 1.891 64.316 62.300 0.209 0.000 1.036 40 V CB -0.651 31.279 31.823 0.179 0.000 0.654 40 V HN 0.438 nan 8.190 nan 0.000 0.451 41 E N 0.020 120.252 120.200 0.053 0.000 2.208 41 E HA -0.100 4.285 4.350 0.059 0.000 0.193 41 E C 2.267 178.845 176.600 -0.036 0.000 0.988 41 E CA 1.038 57.436 56.400 -0.003 0.000 0.828 41 E CB -0.222 29.467 29.700 -0.019 0.000 0.763 41 E HN 0.609 nan 8.360 nan 0.000 0.478 42 A N 1.127 123.935 122.820 -0.020 0.000 2.014 42 A HA 0.022 4.377 4.320 0.059 0.000 0.218 42 A C 2.244 179.798 177.584 -0.049 0.000 1.163 42 A CA 1.392 53.409 52.037 -0.033 0.000 0.652 42 A CB -0.169 18.816 19.000 -0.024 0.000 0.808 42 A HN 0.263 nan 8.150 nan 0.000 0.449 43 A N 0.225 123.025 122.820 -0.034 0.000 2.030 43 A HA 0.172 4.528 4.320 0.059 0.000 0.215 43 A C 1.462 178.803 177.584 -0.405 0.000 1.164 43 A CA 0.444 52.444 52.037 -0.061 0.000 0.697 43 A CB -0.278 18.832 19.000 0.184 0.000 0.827 43 A HN 0.687 nan 8.150 nan 0.000 0.457 44 R N 0.939 121.078 120.500 -0.601 0.000 2.738 44 R HA 0.343 4.718 4.340 0.059 0.000 0.268 44 R C -2.511 173.512 176.300 -0.461 0.000 1.062 44 R CA -0.917 54.612 56.100 -0.952 0.000 1.158 44 R CB -0.472 29.488 30.300 -0.567 0.000 1.046 44 R HN 0.087 nan 8.270 nan 0.000 0.493 45 P HA 0.080 nan 4.420 nan 0.000 0.277 45 P C -1.049 175.960 177.300 -0.485 0.000 1.240 45 P CA -0.309 62.548 63.100 -0.405 0.000 0.798 45 P CB 0.391 31.997 31.700 -0.155 0.000 0.979 46 F N 0.885 120.845 119.950 0.016 0.000 2.605 46 F HA 0.117 4.679 4.527 0.059 0.000 0.352 46 F C 1.858 177.667 175.800 0.015 0.000 1.236 46 F CA -0.076 57.935 58.000 0.019 0.000 1.267 46 F CB -0.548 38.458 39.000 0.010 0.000 1.632 46 F HN 0.252 nan 8.300 nan 0.000 0.639 47 T N -2.178 112.429 114.554 0.089 0.000 3.088 47 T HA 0.374 4.759 4.350 0.059 0.000 0.259 47 T C 0.936 175.680 174.700 0.073 0.000 1.122 47 T CA 0.395 62.532 62.100 0.062 0.000 1.095 47 T CB 0.104 68.986 68.868 0.024 0.000 0.930 47 T HN 0.471 nan 8.240 nan 0.000 0.508 48 G N 1.430 110.293 108.800 0.104 0.000 2.725 48 G HA2 0.632 4.627 3.960 0.059 0.000 0.288 48 G HA3 0.632 4.627 3.960 0.059 0.000 0.288 48 G C -3.253 171.705 174.900 0.098 0.000 1.399 48 G CA -1.787 43.365 45.100 0.086 0.000 0.859 48 G HN -0.046 nan 8.290 nan 0.000 0.479 49 P HA 0.316 nan 4.420 nan 0.000 0.271 49 P C -0.385 176.909 177.300 -0.010 0.000 1.216 49 P CA -0.203 62.876 63.100 -0.034 0.000 0.776 49 P CB 1.434 33.078 31.700 -0.093 0.000 0.881 50 V N 3.949 123.790 119.914 -0.122 0.000 2.427 50 V HA 0.345 4.500 4.120 0.059 0.000 0.286 50 V C -0.055 175.895 176.094 -0.242 0.000 1.034 50 V CA -0.250 62.042 62.300 -0.014 0.000 0.893 50 V CB 0.404 32.215 31.823 -0.020 0.000 0.982 50 V HN 0.339 nan 8.190 nan 0.000 0.452 51 F N 2.764 122.829 119.950 0.192 0.000 2.444 51 F HA 0.491 5.053 4.527 0.060 0.000 0.342 51 F C 0.318 176.207 175.800 0.148 0.000 1.121 51 F CA -0.436 57.677 58.000 0.189 0.000 0.997 51 F CB 1.537 40.779 39.000 0.404 0.000 1.130 51 F HN 0.459 nan 8.300 nan 0.000 0.454 52 E N 3.244 123.561 120.200 0.196 0.000 2.145 52 E HA 0.531 4.917 4.350 0.059 0.000 0.270 52 E C -1.633 175.037 176.600 0.117 0.000 0.906 52 E CA -0.605 55.873 56.400 0.131 0.000 0.761 52 E CB 1.673 31.406 29.700 0.054 0.000 1.116 52 E HN 0.433 nan 8.360 nan 0.000 0.408 53 V N 3.975 123.955 119.914 0.110 0.000 2.370 53 V HA 0.498 4.653 4.120 0.059 0.000 0.279 53 V C 0.663 176.795 176.094 0.063 0.000 1.029 53 V CA 0.351 62.701 62.300 0.082 0.000 0.870 53 V CB 1.104 32.964 31.823 0.061 0.000 0.984 53 V HN 0.993 nan 8.190 nan 0.000 0.451 54 G N 7.192 116.028 108.800 0.060 0.000 2.452 54 G HA2 -0.119 3.876 3.960 0.059 0.000 0.275 54 G HA3 -0.119 3.876 3.960 0.059 0.000 0.275 54 G C -1.066 173.901 174.900 0.112 0.000 1.131 54 G CA -0.035 45.121 45.100 0.093 0.000 1.031 54 G HN 0.656 nan 8.290 nan 0.000 0.511 55 P HA -0.001 nan 4.420 nan 0.000 0.222 55 P C 1.946 179.314 177.300 0.112 0.000 1.147 55 P CA 2.069 65.206 63.100 0.062 0.000 0.790 55 P CB -0.001 31.692 31.700 -0.012 0.000 0.780 56 G N 1.094 109.993 108.800 0.165 0.000 2.601 56 G HA2 -0.341 3.654 3.960 0.059 0.000 0.306 56 G HA3 -0.341 3.654 3.960 0.059 0.000 0.306 56 G C 0.768 175.626 174.900 -0.069 0.000 1.172 56 G CA 0.489 45.743 45.100 0.257 0.000 0.966 56 G HN 0.342 nan 8.290 nan 0.000 0.542 57 L N 2.070 123.172 121.223 -0.201 0.000 2.592 57 L HA 0.463 4.839 4.340 0.059 0.000 0.227 57 L C 2.176 178.980 176.870 -0.111 0.000 1.127 57 L CA 0.861 55.549 54.840 -0.253 0.000 0.884 57 L CB -0.061 41.788 42.059 -0.350 0.000 1.065 57 L HN 1.938 nan 8.230 nan 0.000 0.457 58 G N -0.173 108.602 108.800 -0.041 0.000 2.157 58 G HA2 -0.318 3.678 3.960 0.059 0.000 0.239 58 G HA3 -0.318 3.678 3.960 0.059 0.000 0.239 58 G C 1.068 175.961 174.900 -0.010 0.000 0.982 58 G CA 0.443 45.528 45.100 -0.025 0.000 0.650 58 G HN 0.370 nan 8.290 nan 0.000 0.527 59 A N -0.226 122.599 122.820 0.009 0.000 1.883 59 A HA 0.213 4.568 4.320 0.059 0.000 0.217 59 A C 2.352 179.947 177.584 0.019 0.000 1.186 59 A CA 2.342 54.389 52.037 0.017 0.000 0.624 59 A CB -0.294 18.730 19.000 0.040 0.000 0.822 59 A HN 1.330 nan 8.150 nan 0.000 0.444 60 L N -0.195 121.052 121.223 0.040 0.000 2.109 60 L HA -0.051 4.324 4.340 0.059 0.000 0.207 60 L C 2.424 179.293 176.870 -0.000 0.000 1.086 60 L CA 2.647 57.508 54.840 0.034 0.000 0.760 60 L CB -0.930 41.170 42.059 0.068 0.000 0.910 60 L HN 0.414 nan 8.230 nan 0.000 0.437 61 T N -0.590 113.960 114.554 -0.007 0.000 2.684 61 T HA -0.288 4.098 4.350 0.059 0.000 0.267 61 T C 1.986 176.650 174.700 -0.059 0.000 1.036 61 T CA 1.902 63.977 62.100 -0.041 0.000 1.148 61 T CB -0.375 68.469 68.868 -0.041 0.000 0.863 61 T HN 0.336 nan 8.240 nan 0.000 0.436 62 R N 1.179 121.654 120.500 -0.043 0.000 2.081 62 R HA -0.009 4.367 4.340 0.059 0.000 0.235 62 R C 2.636 178.904 176.300 -0.052 0.000 1.131 62 R CA 1.398 57.470 56.100 -0.046 0.000 0.960 62 R CB -0.582 29.699 30.300 -0.032 0.000 0.856 62 R HN 0.390 nan 8.270 nan 0.000 0.436 63 A N 0.781 123.577 122.820 -0.040 0.000 1.902 63 A HA -0.144 4.212 4.320 0.059 0.000 0.217 63 A C 2.174 179.712 177.584 -0.076 0.000 1.181 63 A CA 1.387 53.403 52.037 -0.036 0.000 0.623 63 A CB -0.598 18.397 19.000 -0.009 0.000 0.818 63 A HN 0.355 nan 8.150 nan 0.000 0.443 64 L N -0.807 120.344 121.223 -0.119 0.000 2.017 64 L HA -0.183 4.193 4.340 0.059 0.000 0.208 64 L C 2.568 179.260 176.870 -0.295 0.000 1.073 64 L CA 1.162 55.838 54.840 -0.272 0.000 0.745 64 L CB -0.525 41.370 42.059 -0.275 0.000 0.894 64 L HN 0.361 nan 8.230 nan 0.000 0.432 65 L N -0.616 120.495 121.223 -0.186 0.000 2.083 65 L HA -0.208 4.168 4.340 0.059 0.000 0.209 65 L C 2.444 179.245 176.870 -0.116 0.000 1.083 65 L CA 1.274 56.023 54.840 -0.151 0.000 0.752 65 L CB -0.443 41.552 42.059 -0.106 0.000 0.899 65 L HN 0.281 nan 8.230 nan 0.000 0.433 66 E N -0.079 120.067 120.200 -0.089 0.000 2.274 66 E HA -0.107 4.279 4.350 0.059 0.000 0.194 66 E C 1.956 178.532 176.600 -0.040 0.000 0.996 66 E CA 0.791 57.158 56.400 -0.053 0.000 0.840 66 E CB -0.049 29.629 29.700 -0.037 0.000 0.772 66 E HN 0.468 nan 8.360 nan 0.000 0.491 67 A N 0.294 123.077 122.820 -0.061 0.000 2.259 67 A HA 0.269 4.624 4.320 0.059 0.000 0.208 67 A C 1.612 179.192 177.584 -0.006 0.000 1.201 67 A CA 0.723 52.761 52.037 0.002 0.000 0.824 67 A CB -0.306 18.740 19.000 0.076 0.000 0.838 67 A HN 0.309 nan 8.150 nan 0.000 0.485 68 G N -1.954 106.801 108.800 -0.076 0.000 2.141 68 G HA2 0.081 4.077 3.960 0.059 0.000 0.242 68 G HA3 0.081 4.077 3.960 0.059 0.000 0.242 68 G C 0.444 175.282 174.900 -0.104 0.000 0.982 68 G CA 0.259 45.328 45.100 -0.053 0.000 0.662 68 G HN 1.583 nan 8.290 nan 0.000 0.527 69 A N -0.063 122.581 122.820 -0.294 0.000 2.445 69 A HA 0.571 4.926 4.320 0.059 0.000 0.242 69 A C 0.548 178.010 177.584 -0.205 0.000 1.075 69 A CA 0.605 52.426 52.037 -0.361 0.000 0.777 69 A CB 0.403 18.931 19.000 -0.786 0.000 1.013 69 A HN 0.643 nan 8.150 nan 0.000 0.493 70 E N 1.826 121.939 120.200 -0.144 0.000 2.089 70 E HA 0.461 4.846 4.350 0.059 0.000 0.284 70 E C -1.355 175.127 176.600 -0.195 0.000 1.023 70 E CA -0.315 56.003 56.400 -0.137 0.000 0.819 70 E CB 0.627 30.269 29.700 -0.097 0.000 1.076 70 E HN 0.373 nan 8.360 nan 0.000 0.396 71 V N 4.117 123.912 119.914 -0.199 0.000 2.495 71 V HA 0.316 4.471 4.120 0.059 0.000 0.298 71 V C -0.064 175.884 176.094 -0.243 0.000 1.031 71 V CA -0.724 61.440 62.300 -0.228 0.000 0.871 71 V CB 2.006 33.722 31.823 -0.178 0.000 0.988 71 V HN 0.671 nan 8.190 nan 0.000 0.432 72 T N 4.200 118.550 114.554 -0.341 0.000 2.770 72 T HA 0.704 5.089 4.350 0.059 0.000 0.283 72 T C -0.096 174.506 174.700 -0.164 0.000 0.988 72 T CA -0.269 61.672 62.100 -0.266 0.000 0.957 72 T CB 1.434 70.082 68.868 -0.367 0.000 0.930 72 T HN 0.919 nan 8.240 nan 0.000 0.443 73 A N 4.116 126.853 122.820 -0.140 0.000 2.304 73 A HA 0.787 5.143 4.320 0.059 0.000 0.314 73 A C -0.463 177.009 177.584 -0.186 0.000 1.187 73 A CA -0.705 51.258 52.037 -0.122 0.000 0.810 73 A CB 0.340 19.266 19.000 -0.123 0.000 1.183 73 A HN 0.874 nan 8.150 nan 0.000 0.487 74 I N 2.016 122.503 120.570 -0.138 0.000 2.354 74 I HA 0.420 4.626 4.170 0.059 0.000 0.286 74 I C -0.317 175.729 176.117 -0.119 0.000 1.007 74 I CA -0.324 60.876 61.300 -0.166 0.000 1.167 74 I CB 1.702 39.607 38.000 -0.158 0.000 1.320 74 I HN 0.680 nan 8.210 nan 0.000 0.458 75 E N 6.055 126.127 120.200 -0.214 0.000 2.224 75 E HA 0.264 4.650 4.350 0.059 0.000 0.265 75 E C 0.047 176.697 176.600 0.083 0.000 0.878 75 E CA -0.584 55.763 56.400 -0.088 0.000 0.759 75 E CB 1.808 31.395 29.700 -0.189 0.000 1.164 75 E HN 0.446 nan 8.360 nan 0.000 0.414 76 K N 2.802 123.314 120.400 0.186 0.000 2.186 76 K HA 0.005 4.360 4.320 0.059 0.000 0.202 76 K C -0.096 176.669 176.600 0.275 0.000 1.052 76 K CA 0.401 56.867 56.287 0.300 0.000 0.965 76 K CB 0.301 33.059 32.500 0.429 0.000 0.746 76 K HN 0.440 nan 8.250 nan 0.000 0.457 77 D N 1.313 121.716 120.400 0.005 0.000 2.393 77 D HA 0.026 4.701 4.640 0.059 0.000 0.232 77 D C 0.993 177.250 176.300 -0.071 0.000 1.192 77 D CA 0.020 53.801 54.000 -0.365 0.000 0.882 77 D CB 0.739 40.986 40.800 -0.921 0.000 1.038 77 D HN 0.115 nan 8.370 nan 0.000 0.499 78 L N 3.347 124.529 121.223 -0.067 0.000 2.187 78 L HA -0.148 4.227 4.340 0.059 0.000 0.213 78 L C 2.309 179.010 176.870 -0.280 0.000 1.100 78 L CA 0.847 55.544 54.840 -0.238 0.000 0.765 78 L CB -0.077 41.867 42.059 -0.191 0.000 0.904 78 L HN 0.348 nan 8.230 nan 0.000 0.437 79 R N -0.189 120.183 120.500 -0.213 0.000 2.193 79 R HA -0.119 4.256 4.340 0.059 0.000 0.229 79 R C 1.859 178.042 176.300 -0.195 0.000 1.110 79 R CA 0.895 56.874 56.100 -0.202 0.000 0.988 79 R CB -0.218 29.951 30.300 -0.218 0.000 0.871 79 R HN 0.393 nan 8.270 nan 0.000 0.458 80 L N -0.025 121.105 121.223 -0.155 0.000 2.599 80 L HA 0.063 4.438 4.340 0.059 0.000 0.230 80 L C 2.419 179.250 176.870 -0.064 0.000 1.141 80 L CA 0.174 54.952 54.840 -0.104 0.000 0.877 80 L CB -0.274 41.774 42.059 -0.018 0.000 1.009 80 L HN 0.140 nan 8.230 nan 0.000 0.447 81 R N 1.316 121.711 120.500 -0.174 0.000 2.083 81 R HA -0.159 4.216 4.340 0.059 0.000 0.237 81 R C -0.450 175.779 176.300 -0.117 0.000 1.137 81 R CA 1.735 57.722 56.100 -0.189 0.000 0.951 81 R CB -0.938 28.987 30.300 -0.624 0.000 0.851 81 R HN 0.212 nan 8.270 nan 0.000 0.434 82 P HA -0.141 nan 4.420 nan 0.000 0.216 82 P C 1.480 178.621 177.300 -0.266 0.000 1.153 82 P CA 0.911 63.923 63.100 -0.147 0.000 0.848 82 P CB -0.078 31.567 31.700 -0.092 0.000 0.787 83 V N -0.709 118.914 119.914 -0.485 0.000 2.427 83 V HA -0.191 3.964 4.120 0.059 0.000 0.248 83 V C 2.150 178.090 176.094 -0.257 0.000 1.051 83 V CA 1.565 63.479 62.300 -0.643 0.000 1.048 83 V CB -1.042 30.339 31.823 -0.737 0.000 0.666 83 V HN -0.028 nan 8.190 nan 0.000 0.456 84 L N -0.269 120.868 121.223 -0.143 0.000 2.027 84 L HA -0.169 4.206 4.340 0.059 0.000 0.206 84 L C 2.627 179.482 176.870 -0.025 0.000 1.074 84 L CA 2.140 56.953 54.840 -0.046 0.000 0.745 84 L CB -0.626 41.465 42.059 0.053 0.000 0.898 84 L HN 0.368 nan 8.230 nan 0.000 0.433 85 E N -0.339 119.853 120.200 -0.013 0.000 2.110 85 E HA -0.283 4.102 4.350 0.059 0.000 0.193 85 E C 2.034 178.626 176.600 -0.014 0.000 0.988 85 E CA 1.284 57.681 56.400 -0.004 0.000 0.804 85 E CB -0.013 29.687 29.700 -0.000 0.000 0.745 85 E HN 0.474 nan 8.360 nan 0.000 0.458 86 E N 0.318 120.501 120.200 -0.028 0.000 2.028 86 E HA -0.149 4.236 4.350 0.059 0.000 0.191 86 E C 1.904 178.499 176.600 -0.007 0.000 0.988 86 E CA 1.485 57.886 56.400 0.001 0.000 0.799 86 E CB 0.105 29.834 29.700 0.049 0.000 0.755 86 E HN 0.071 nan 8.360 nan 0.000 0.447 87 T N 1.214 115.750 114.554 -0.029 0.000 2.788 87 T HA -0.088 4.297 4.350 0.059 0.000 0.268 87 T C 1.555 176.240 174.700 -0.025 0.000 1.044 87 T CA 1.050 63.134 62.100 -0.027 0.000 1.139 87 T CB -0.030 68.811 68.868 -0.046 0.000 0.867 87 T HN 0.171 nan 8.240 nan 0.000 0.454 88 L N 1.033 122.241 121.223 -0.025 0.000 2.700 88 L HA 0.297 4.673 4.340 0.059 0.000 0.234 88 L C 0.999 177.857 176.870 -0.020 0.000 1.156 88 L CA -0.387 54.438 54.840 -0.026 0.000 0.946 88 L CB 0.024 42.065 42.059 -0.030 0.000 1.216 88 L HN 0.058 nan 8.230 nan 0.000 0.493 89 S N 0.706 116.397 115.700 -0.014 0.000 2.575 89 S HA 0.193 4.698 4.470 0.059 0.000 0.295 89 S C 1.455 176.047 174.600 -0.013 0.000 1.267 89 S CA 0.980 59.174 58.200 -0.010 0.000 1.074 89 S CB 0.277 63.474 63.200 -0.005 0.000 0.829 89 S HN 0.716 nan 8.310 nan 0.000 0.497 90 G N 3.350 112.142 108.800 -0.013 0.000 2.205 90 G HA2 -0.210 3.785 3.960 0.059 0.000 0.261 90 G HA3 -0.210 3.785 3.960 0.059 0.000 0.261 90 G C -0.029 174.858 174.900 -0.021 0.000 0.980 90 G CA 0.429 45.520 45.100 -0.015 0.000 0.632 90 G HN 0.755 nan 8.290 nan 0.000 0.533 91 L N 1.441 122.649 121.223 -0.025 0.000 2.325 91 L HA 0.502 4.877 4.340 0.059 0.000 0.278 91 L C -1.760 175.087 176.870 -0.038 0.000 1.023 91 L CA -2.214 52.606 54.840 -0.034 0.000 0.811 91 L CB 1.811 43.845 42.059 -0.041 0.000 1.249 91 L HN -0.082 nan 8.230 nan 0.000 0.431 92 P HA 0.089 nan 4.420 nan 0.000 0.231 92 P C -0.644 176.618 177.300 -0.065 0.000 1.811 92 P CA 0.068 63.139 63.100 -0.048 0.000 1.051 92 P CB 0.703 32.374 31.700 -0.048 0.000 1.951 93 V N 3.322 123.199 119.914 -0.061 0.000 2.459 93 V HA 0.402 4.557 4.120 0.059 0.000 0.295 93 V C 0.129 176.182 176.094 -0.068 0.000 1.029 93 V CA -1.283 60.969 62.300 -0.079 0.000 0.874 93 V CB 1.843 33.618 31.823 -0.080 0.000 0.985 93 V HN 0.274 nan 8.190 nan 0.000 0.438 94 R N 6.332 126.781 120.500 -0.084 0.000 2.220 94 R HA 0.443 4.818 4.340 0.059 0.000 0.340 94 R C -1.073 175.173 176.300 -0.090 0.000 1.076 94 R CA -0.396 55.664 56.100 -0.066 0.000 0.920 94 R CB 0.270 30.534 30.300 -0.061 0.000 1.062 94 R HN 0.805 nan 8.270 nan 0.000 0.469 95 L N 5.287 126.461 121.223 -0.082 0.000 2.281 95 L HA 0.341 4.716 4.340 0.059 0.000 0.285 95 L C -0.608 176.146 176.870 -0.193 0.000 1.074 95 L CA -0.760 53.970 54.840 -0.184 0.000 0.817 95 L CB 1.674 43.660 42.059 -0.121 0.000 1.168 95 L HN 0.363 nan 8.230 nan 0.000 0.434 96 V N 4.080 123.806 119.914 -0.314 0.000 2.407 96 V HA 0.324 4.480 4.120 0.059 0.000 0.291 96 V C -0.497 175.387 176.094 -0.350 0.000 1.018 96 V CA -0.411 61.785 62.300 -0.174 0.000 0.842 96 V CB 1.474 33.277 31.823 -0.034 0.000 0.996 96 V HN 0.374 nan 8.190 nan 0.000 0.426 97 F N 4.316 124.290 119.950 0.039 0.000 2.334 97 F HA 0.631 5.194 4.527 0.060 0.000 0.365 97 F C 0.375 176.211 175.800 0.061 0.000 1.124 97 F CA 0.100 58.124 58.000 0.039 0.000 1.166 97 F CB 0.675 39.686 39.000 0.018 0.000 1.355 97 F HN 0.506 nan 8.300 nan 0.000 0.532 98 Q N 1.431 121.327 119.800 0.159 0.000 2.522 98 Q HA 0.156 4.532 4.340 0.059 0.000 0.285 98 Q C -1.750 174.337 176.000 0.146 0.000 0.982 98 Q CA -0.933 54.959 55.803 0.147 0.000 0.805 98 Q CB 2.214 31.032 28.738 0.134 0.000 1.457 98 Q HN 0.359 nan 8.270 nan 0.000 0.394 99 D N 1.280 121.767 120.400 0.145 0.000 2.382 99 D HA 0.157 4.833 4.640 0.059 0.000 0.259 99 D C 0.546 176.934 176.300 0.147 0.000 1.224 99 D CA 0.754 54.838 54.000 0.140 0.000 0.894 99 D CB 1.460 42.328 40.800 0.112 0.000 1.127 99 D HN 0.649 nan 8.370 nan 0.000 0.487 100 A N 4.553 127.467 122.820 0.158 0.000 2.070 100 A HA -0.117 4.239 4.320 0.059 0.000 0.220 100 A C 2.280 180.078 177.584 0.356 0.000 1.159 100 A CA 0.698 52.888 52.037 0.254 0.000 0.656 100 A CB -0.344 18.808 19.000 0.254 0.000 0.800 100 A HN 0.742 nan 8.150 nan 0.000 0.453 101 L N -1.180 120.158 121.223 0.193 0.000 2.456 101 L HA -0.073 4.302 4.340 0.059 0.000 0.224 101 L C 1.409 178.379 176.870 0.167 0.000 1.148 101 L CA 0.232 55.167 54.840 0.159 0.000 0.825 101 L CB -0.146 41.941 42.059 0.047 0.000 0.937 101 L HN 0.272 nan 8.230 nan 0.000 0.450 102 L N -2.008 119.304 121.223 0.149 0.000 2.693 102 L HA 0.140 4.515 4.340 0.059 0.000 0.235 102 L C 0.425 177.309 176.870 0.023 0.000 1.127 102 L CA 0.049 54.938 54.840 0.080 0.000 0.914 102 L CB -0.624 41.467 42.059 0.054 0.000 1.193 102 L HN 0.036 nan 8.230 nan 0.000 0.502 103 Y N 3.464 123.677 120.300 -0.144 0.000 2.480 103 Y HA 0.191 4.776 4.550 0.058 0.000 0.338 103 Y C -1.585 173.983 175.900 -0.554 0.000 1.220 103 Y CA -1.847 55.977 58.100 -0.461 0.000 1.430 103 Y CB 0.650 38.588 38.460 -0.870 0.000 1.311 103 Y HN 0.011 nan 8.280 nan 0.000 0.575 104 P HA 0.012 nan 4.420 nan 0.000 0.231 104 P C -0.314 176.771 177.300 -0.357 0.000 1.811 104 P CA 0.277 63.064 63.100 -0.522 0.000 1.051 104 P CB -0.555 30.841 31.700 -0.506 0.000 1.951 105 W N 1.151 122.457 121.300 0.010 0.000 2.392 105 W HA -0.117 4.580 4.660 0.061 0.000 0.279 105 W C 1.727 178.247 176.519 0.002 0.000 1.225 105 W CA 0.566 57.944 57.345 0.056 0.000 1.233 105 W CB -0.479 29.022 29.460 0.068 0.000 1.122 105 W HN 0.213 nan 8.180 nan 0.000 0.561 106 E N 0.123 120.432 120.200 0.183 0.000 2.338 106 E HA -0.146 4.239 4.350 0.059 0.000 0.197 106 E C 1.339 177.966 176.600 0.045 0.000 1.007 106 E CA 0.963 57.427 56.400 0.107 0.000 0.849 106 E CB -0.218 29.521 29.700 0.065 0.000 0.774 106 E HN 0.177 nan 8.360 nan 0.000 0.506 107 E N -0.437 119.764 120.200 0.002 0.000 2.474 107 E HA 0.029 4.414 4.350 0.059 0.000 0.195 107 E C 0.076 176.664 176.600 -0.019 0.000 1.039 107 E CA -0.075 56.309 56.400 -0.027 0.000 0.881 107 E CB 0.413 30.071 29.700 -0.070 0.000 0.970 107 E HN 0.172 nan 8.360 nan 0.000 0.486 108 V N -0.763 119.136 119.914 -0.025 0.000 2.963 108 V HA 0.232 4.388 4.120 0.059 0.000 0.306 108 V C -2.281 173.794 176.094 -0.032 0.000 1.077 108 V CA -2.094 60.184 62.300 -0.037 0.000 1.124 108 V CB 0.305 31.971 31.823 -0.263 0.000 0.987 108 V HN -0.106 nan 8.190 nan 0.000 0.487 109 P HA 0.151 nan 4.420 nan 0.000 0.266 109 P C -0.584 176.686 177.300 -0.051 0.000 1.195 109 P CA 0.064 63.172 63.100 0.012 0.000 0.768 109 P CB 0.278 32.011 31.700 0.055 0.000 0.838 110 Q N 2.202 121.981 119.800 -0.036 0.000 2.263 110 Q HA 0.304 4.680 4.340 0.059 0.000 0.289 110 Q C 1.209 177.190 176.000 -0.031 0.000 1.061 110 Q CA 1.817 57.595 55.803 -0.041 0.000 0.927 110 Q CB -0.716 28.016 28.738 -0.010 0.000 1.154 110 Q HN 0.780 nan 8.270 nan 0.000 0.378 111 G N 2.359 111.132 108.800 -0.044 0.000 2.163 111 G HA2 -0.214 3.781 3.960 0.059 0.000 0.213 111 G HA3 -0.214 3.781 3.960 0.059 0.000 0.213 111 G C 0.125 175.026 174.900 0.002 0.000 0.991 111 G CA 0.064 45.163 45.100 -0.003 0.000 0.653 111 G HN 0.689 nan 8.290 nan 0.000 0.518 112 S N -0.497 115.143 115.700 -0.100 0.000 2.580 112 S HA 0.618 5.124 4.470 0.059 0.000 0.266 112 S C 0.190 174.867 174.600 0.128 0.000 1.354 112 S CA 0.246 58.421 58.200 -0.041 0.000 1.008 112 S CB 1.070 64.143 63.200 -0.213 0.000 0.898 112 S HN 0.479 nan 8.310 nan 0.000 0.555 113 L N 1.456 122.902 121.223 0.372 0.000 2.362 113 L HA 0.580 4.955 4.340 0.059 0.000 0.271 113 L C -0.768 176.503 176.870 0.668 0.000 1.002 113 L CA -0.437 54.709 54.840 0.510 0.000 0.818 113 L CB 1.591 43.868 42.059 0.364 0.000 1.298 113 L HN 0.486 nan 8.230 nan 0.000 0.420 114 L N 3.874 125.416 121.223 0.531 0.000 2.282 114 L HA 0.787 5.162 4.340 0.059 0.000 0.288 114 L C -1.053 175.967 176.870 0.249 0.000 1.033 114 L CA -0.150 54.870 54.840 0.300 0.000 0.807 114 L CB 1.457 43.456 42.059 -0.101 0.000 1.209 114 L HN 0.340 nan 8.230 nan 0.000 0.423 115 V N 4.810 124.864 119.914 0.234 0.000 2.524 115 V HA 0.936 5.091 4.120 0.059 0.000 0.297 115 V C -0.398 175.797 176.094 0.168 0.000 1.035 115 V CA -0.083 62.340 62.300 0.205 0.000 0.867 115 V CB 1.022 32.974 31.823 0.215 0.000 1.004 115 V HN 1.029 nan 8.190 nan 0.000 0.426 116 A N 3.525 126.452 122.820 0.179 0.000 2.577 116 A HA 0.687 5.042 4.320 0.059 0.000 0.297 116 A C -1.001 176.693 177.584 0.183 0.000 1.060 116 A CA -0.661 51.468 52.037 0.154 0.000 0.697 116 A CB 1.565 20.628 19.000 0.105 0.000 1.281 116 A HN 0.700 nan 8.150 nan 0.000 0.402 117 N N 2.191 120.994 118.700 0.172 0.000 2.663 117 N HA 0.341 5.117 4.740 0.059 0.000 0.250 117 N C -0.649 174.950 175.510 0.147 0.000 1.129 117 N CA -0.035 53.138 53.050 0.205 0.000 0.995 117 N CB -0.504 38.133 38.487 0.249 0.000 1.324 117 N HN 0.566 nan 8.380 nan 0.000 0.512 118 L N 3.287 124.579 121.223 0.114 0.000 2.426 118 L HA 0.331 4.707 4.340 0.059 0.000 0.271 118 L C -1.591 175.281 176.870 0.004 0.000 1.169 118 L CA -1.738 53.110 54.840 0.013 0.000 0.836 118 L CB 0.294 42.302 42.059 -0.085 0.000 1.112 118 L HN 0.363 nan 8.230 nan 0.000 0.465 119 P HA -0.045 nan 4.420 nan 0.000 0.268 119 P C 0.007 177.235 177.300 -0.119 0.000 1.204 119 P CA -0.111 62.971 63.100 -0.029 0.000 0.768 119 P CB 0.250 31.886 31.700 -0.107 0.000 0.842 120 Y N 2.845 123.137 120.300 -0.015 0.000 2.256 120 Y HA -0.262 4.323 4.550 0.058 0.000 0.288 120 Y C 2.061 177.942 175.900 -0.032 0.000 1.155 120 Y CA 1.611 59.693 58.100 -0.030 0.000 1.203 120 Y CB -1.312 37.136 38.460 -0.019 0.000 0.980 120 Y HN 0.491 nan 8.280 nan 0.000 0.530 121 H N 1.059 119.449 119.070 -1.134 0.000 2.548 121 H HA 0.068 4.659 4.556 0.059 0.000 0.268 121 H C 1.585 176.666 175.328 -0.412 0.000 0.975 121 H CA 1.163 56.661 56.048 -0.916 0.000 1.195 121 H CB -0.475 28.675 29.762 -1.019 0.000 1.397 121 H HN 0.716 nan 8.280 nan 0.000 0.572 122 I N -2.890 117.237 120.570 -0.739 0.000 4.139 122 I HA 0.481 4.686 4.170 0.059 0.000 0.335 122 I C 2.138 178.043 176.117 -0.353 0.000 1.327 122 I CA 0.172 61.182 61.300 -0.482 0.000 1.112 122 I CB 0.171 37.883 38.000 -0.480 0.000 1.058 122 I HN 0.051 nan 8.210 nan 0.000 0.396 123 A N 2.103 124.728 122.820 -0.325 0.000 1.892 123 A HA -0.170 4.185 4.320 0.059 0.000 0.218 123 A C 2.304 179.689 177.584 -0.332 0.000 1.188 123 A CA 2.916 54.760 52.037 -0.322 0.000 0.631 123 A CB -1.323 17.544 19.000 -0.222 0.000 0.822 123 A HN 0.509 nan 8.150 nan 0.000 0.447 124 T N 0.157 114.568 114.554 -0.238 0.000 2.701 124 T HA -0.055 4.331 4.350 0.059 0.000 0.263 124 T C -0.224 174.337 174.700 -0.231 0.000 1.040 124 T CA 1.606 63.580 62.100 -0.209 0.000 1.147 124 T CB -1.027 67.759 68.868 -0.137 0.000 0.865 124 T HN 0.488 nan 8.240 nan 0.000 0.426 125 P HA 0.018 nan 4.420 nan 0.000 0.219 125 P C 1.713 178.862 177.300 -0.251 0.000 1.150 125 P CA 0.704 63.685 63.100 -0.199 0.000 0.814 125 P CB -0.117 31.490 31.700 -0.155 0.000 0.787 126 L N 0.103 121.142 121.223 -0.306 0.000 2.005 126 L HA -0.096 4.280 4.340 0.059 0.000 0.207 126 L C 2.450 179.011 176.870 -0.515 0.000 1.072 126 L CA 1.698 56.298 54.840 -0.400 0.000 0.744 126 L CB -1.231 40.580 42.059 -0.414 0.000 0.895 126 L HN -0.259 nan 8.230 nan 0.000 0.433 127 V N -0.434 119.161 119.914 -0.531 0.000 2.392 127 V HA -0.315 3.840 4.120 0.059 0.000 0.249 127 V C 2.497 178.335 176.094 -0.426 0.000 1.059 127 V CA 2.219 64.180 62.300 -0.564 0.000 1.051 127 V CB -1.085 30.359 31.823 -0.633 0.000 0.658 127 V HN 0.581 nan 8.190 nan 0.000 0.455 128 T N -0.421 113.929 114.554 -0.340 0.000 2.684 128 T HA -0.270 4.115 4.350 0.059 0.000 0.267 128 T C 2.044 176.560 174.700 -0.306 0.000 1.036 128 T CA 2.000 63.927 62.100 -0.287 0.000 1.148 128 T CB -0.275 68.451 68.868 -0.236 0.000 0.863 128 T HN 0.435 nan 8.240 nan 0.000 0.436 129 R N 0.253 120.575 120.500 -0.298 0.000 2.073 129 R HA -0.056 4.320 4.340 0.059 0.000 0.234 129 R C 2.135 178.258 176.300 -0.296 0.000 1.134 129 R CA 1.244 57.194 56.100 -0.251 0.000 0.952 129 R CB -0.372 29.805 30.300 -0.205 0.000 0.850 129 R HN 0.235 nan 8.270 nan 0.000 0.433 130 L N 0.734 121.676 121.223 -0.469 0.000 2.141 130 L HA -0.086 4.289 4.340 0.059 0.000 0.209 130 L C 2.162 178.820 176.870 -0.353 0.000 1.094 130 L CA 1.296 55.830 54.840 -0.512 0.000 0.763 130 L CB -0.399 41.038 42.059 -1.037 0.000 0.908 130 L HN 0.230 nan 8.230 nan 0.000 0.437 131 L N -0.952 120.020 121.223 -0.418 0.000 2.056 131 L HA -0.221 4.154 4.340 0.059 0.000 0.207 131 L C 2.423 178.906 176.870 -0.644 0.000 1.078 131 L CA 1.218 55.765 54.840 -0.487 0.000 0.749 131 L CB -0.481 41.239 42.059 -0.564 0.000 0.901 131 L HN 0.214 nan 8.230 nan 0.000 0.433 132 K N -0.386 119.700 120.400 -0.523 0.000 2.209 132 K HA -0.156 4.199 4.320 0.059 0.000 0.204 132 K C 2.087 178.641 176.600 -0.077 0.000 1.048 132 K CA 1.765 57.890 56.287 -0.269 0.000 0.940 132 K CB -0.305 32.117 32.500 -0.130 0.000 0.729 132 K HN 0.490 nan 8.250 nan 0.000 0.451 133 T N -2.184 112.345 114.554 -0.041 0.000 2.881 133 T HA -0.059 4.326 4.350 0.059 0.000 0.270 133 T C 1.676 176.420 174.700 0.073 0.000 1.068 133 T CA 1.127 63.264 62.100 0.061 0.000 1.131 133 T CB -0.452 68.511 68.868 0.160 0.000 0.871 133 T HN 0.375 nan 8.240 nan 0.000 0.479 134 G N 1.461 110.301 108.800 0.067 0.000 2.166 134 G HA2 -0.299 3.696 3.960 0.059 0.000 0.260 134 G HA3 -0.299 3.696 3.960 0.059 0.000 0.260 134 G C 1.089 176.045 174.900 0.094 0.000 0.986 134 G CA 0.445 45.597 45.100 0.086 0.000 0.683 134 G HN 0.511 nan 8.290 nan 0.000 0.527 135 R N -1.024 119.547 120.500 0.118 0.000 2.254 135 R HA 0.267 4.643 4.340 0.059 0.000 0.195 135 R C 0.584 176.812 176.300 -0.120 0.000 0.957 135 R CA 0.084 56.170 56.100 -0.024 0.000 1.024 135 R CB -0.007 30.216 30.300 -0.128 0.000 0.952 135 R HN 0.429 nan 8.270 nan 0.000 0.484 136 F N -0.191 119.773 119.950 0.024 0.000 2.394 136 F HA 0.270 4.831 4.527 0.058 0.000 0.340 136 F C 1.512 177.339 175.800 0.045 0.000 1.105 136 F CA -0.428 57.599 58.000 0.044 0.000 1.124 136 F CB 1.357 40.367 39.000 0.017 0.000 1.145 136 F HN -0.084 nan 8.300 nan 0.000 0.505 137 A N 3.405 126.337 122.820 0.186 0.000 1.970 137 A HA 0.109 4.465 4.320 0.059 0.000 0.216 137 A C 0.879 178.549 177.584 0.143 0.000 1.170 137 A CA 0.944 53.060 52.037 0.131 0.000 0.645 137 A CB -0.048 19.006 19.000 0.089 0.000 0.816 137 A HN 0.735 nan 8.150 nan 0.000 0.447 138 R N -1.927 118.696 120.500 0.204 0.000 2.594 138 R HA 0.561 4.937 4.340 0.059 0.000 0.265 138 R C -2.404 174.013 176.300 0.195 0.000 1.070 138 R CA -0.540 55.651 56.100 0.152 0.000 0.909 138 R CB 1.008 31.367 30.300 0.100 0.000 1.243 138 R HN 0.139 nan 8.270 nan 0.000 0.455 139 L N 3.554 124.853 121.223 0.127 0.000 2.376 139 L HA 0.594 4.970 4.340 0.059 0.000 0.275 139 L C -1.097 175.849 176.870 0.127 0.000 0.987 139 L CA -0.703 54.226 54.840 0.148 0.000 0.828 139 L CB 2.159 44.288 42.059 0.117 0.000 1.249 139 L HN 0.285 nan 8.230 nan 0.000 0.409 140 V N 4.478 124.481 119.914 0.149 0.000 2.483 140 V HA 0.724 4.879 4.120 0.059 0.000 0.297 140 V C -0.784 175.360 176.094 0.084 0.000 1.027 140 V CA -0.528 61.755 62.300 -0.028 0.000 0.855 140 V CB 1.443 33.282 31.823 0.027 0.000 0.995 140 V HN 0.601 nan 8.190 nan 0.000 0.424 141 F N 3.164 123.130 119.950 0.026 0.000 2.719 141 F HA 0.760 5.321 4.527 0.056 0.000 0.309 141 F C -1.544 174.288 175.800 0.053 0.000 1.138 141 F CA -1.437 56.580 58.000 0.027 0.000 0.943 141 F CB 1.253 40.237 39.000 -0.026 0.000 1.304 141 F HN 0.227 nan 8.300 nan 0.000 0.445 142 L N 3.348 124.759 121.223 0.313 0.000 2.312 142 L HA 0.853 5.228 4.340 0.059 0.000 0.281 142 L C -0.277 176.784 176.870 0.317 0.000 1.070 142 L CA -1.198 53.803 54.840 0.269 0.000 0.805 142 L CB 1.490 43.723 42.059 0.292 0.000 1.174 142 L HN 0.730 nan 8.230 nan 0.000 0.434 143 V N -0.164 119.905 119.914 0.259 0.000 3.130 143 V HA 0.437 4.592 4.120 0.059 0.000 0.310 143 V C -0.509 175.664 176.094 0.131 0.000 1.158 143 V CA -1.201 61.218 62.300 0.199 0.000 1.029 143 V CB 1.629 33.601 31.823 0.248 0.000 1.057 143 V HN 0.758 nan 8.190 nan 0.000 0.436 144 Q N 0.835 120.690 119.800 0.090 0.000 2.349 144 Q HA 0.072 4.448 4.340 0.059 0.000 0.287 144 Q C 1.012 177.066 176.000 0.090 0.000 1.044 144 Q CA 0.428 56.271 55.803 0.067 0.000 0.918 144 Q CB 0.869 29.633 28.738 0.043 0.000 1.242 144 Q HN 0.804 nan 8.270 nan 0.000 0.405 145 K N 2.503 122.966 120.400 0.106 0.000 2.063 145 K HA -0.282 4.074 4.320 0.059 0.000 0.208 145 K C 1.707 178.342 176.600 0.059 0.000 1.048 145 K CA 1.932 58.277 56.287 0.096 0.000 0.928 145 K CB 0.094 32.663 32.500 0.116 0.000 0.713 145 K HN 0.682 nan 8.250 nan 0.000 0.442 146 E N -0.061 120.168 120.200 0.049 0.000 2.118 146 E HA -0.171 4.214 4.350 0.059 0.000 0.195 146 E C 1.753 178.374 176.600 0.035 0.000 0.992 146 E CA 1.306 57.726 56.400 0.032 0.000 0.804 146 E CB 0.153 29.868 29.700 0.025 0.000 0.741 146 E HN 0.169 nan 8.360 nan 0.000 0.458 147 V N 0.919 120.862 119.914 0.048 0.000 2.453 147 V HA -0.196 3.959 4.120 0.059 0.000 0.247 147 V C 2.391 178.524 176.094 0.064 0.000 1.048 147 V CA 1.560 63.889 62.300 0.048 0.000 1.049 147 V CB -0.550 31.307 31.823 0.057 0.000 0.672 147 V HN 0.426 nan 8.190 nan 0.000 0.457 148 A N -0.181 122.687 122.820 0.079 0.000 1.902 148 A HA -0.257 4.099 4.320 0.059 0.000 0.217 148 A C 2.158 179.771 177.584 0.048 0.000 1.181 148 A CA 1.947 54.028 52.037 0.073 0.000 0.623 148 A CB -0.461 18.576 19.000 0.063 0.000 0.818 148 A HN 0.620 nan 8.150 nan 0.000 0.443 149 E N -0.570 119.654 120.200 0.039 0.000 2.110 149 E HA -0.192 4.193 4.350 0.059 0.000 0.193 149 E C 2.327 178.951 176.600 0.039 0.000 0.988 149 E CA 1.109 57.528 56.400 0.033 0.000 0.804 149 E CB -0.171 29.543 29.700 0.022 0.000 0.745 149 E HN 0.541 nan 8.360 nan 0.000 0.458 150 R N 0.131 120.648 120.500 0.027 0.000 2.081 150 R HA -0.056 4.319 4.340 0.059 0.000 0.235 150 R C 2.296 178.601 176.300 0.007 0.000 1.131 150 R CA 1.320 57.422 56.100 0.004 0.000 0.960 150 R CB -0.161 30.125 30.300 -0.022 0.000 0.856 150 R HN 0.207 nan 8.270 nan 0.000 0.436 151 M N -0.196 119.422 119.600 0.030 0.000 2.394 151 M HA -0.065 4.450 4.480 0.059 0.000 0.264 151 M C 1.302 177.634 176.300 0.054 0.000 1.073 151 M CA 1.416 56.742 55.300 0.043 0.000 1.111 151 M CB 0.200 32.851 32.600 0.085 0.000 1.401 151 M HN 0.185 nan 8.290 nan 0.000 0.448 152 T N -3.026 111.562 114.554 0.057 0.000 3.132 152 T HA 0.537 4.923 4.350 0.059 0.000 0.274 152 T C 0.454 175.207 174.700 0.088 0.000 1.011 152 T CA -0.376 61.762 62.100 0.063 0.000 0.899 152 T CB -0.034 68.859 68.868 0.041 0.000 1.089 152 T HN 0.167 nan 8.240 nan 0.000 0.543 153 A N 2.267 125.160 122.820 0.121 0.000 2.483 153 A HA 0.625 4.981 4.320 0.059 0.000 0.238 153 A C 0.275 178.000 177.584 0.235 0.000 1.070 153 A CA -0.431 51.714 52.037 0.181 0.000 0.770 153 A CB 0.326 19.471 19.000 0.241 0.000 1.008 153 A HN 0.348 nan 8.150 nan 0.000 0.497 154 R N 0.948 121.517 120.500 0.116 0.000 2.643 154 R HA 0.536 4.911 4.340 0.059 0.000 0.272 154 R C -2.801 173.296 176.300 -0.338 0.000 0.995 154 R CA -2.725 53.357 56.100 -0.030 0.000 1.032 154 R CB -0.511 29.764 30.300 -0.041 0.000 1.126 154 R HN 0.403 nan 8.270 nan 0.000 0.505 155 P HA 0.039 nan 4.420 nan 0.000 0.269 155 P C -0.503 176.542 177.300 -0.424 0.000 1.217 155 P CA 0.198 62.639 63.100 -1.099 0.000 0.783 155 P CB 0.332 31.654 31.700 -0.630 0.000 0.898 156 K N -2.601 117.652 120.400 -0.245 0.000 3.281 156 K HA -0.126 4.230 4.320 0.059 0.000 0.295 156 K C 0.006 176.603 176.600 -0.005 0.000 1.233 156 K CA 1.128 57.380 56.287 -0.057 0.000 0.866 156 K CB -2.531 29.928 32.500 -0.068 0.000 1.265 156 K HN 0.750 nan 8.250 nan 0.000 0.482 157 T N -3.863 110.711 114.554 0.035 0.000 2.908 157 T HA 0.488 4.874 4.350 0.059 0.000 0.290 157 T C -2.102 172.676 174.700 0.131 0.000 1.034 157 T CA -2.075 60.067 62.100 0.070 0.000 1.010 157 T CB 2.188 71.087 68.868 0.052 0.000 1.068 157 T HN -0.341 nan 8.240 nan 0.000 0.481 158 P HA 0.006 nan 4.420 nan 0.000 0.217 158 P C 1.422 178.780 177.300 0.097 0.000 1.148 158 P CA 1.155 64.310 63.100 0.092 0.000 0.828 158 P CB -0.158 31.575 31.700 0.055 0.000 0.783 159 A N -2.526 120.351 122.820 0.095 0.000 2.123 159 A HA -0.064 4.291 4.320 0.059 0.000 0.214 159 A C 0.791 178.425 177.584 0.082 0.000 1.152 159 A CA -0.011 52.068 52.037 0.070 0.000 0.728 159 A CB -1.248 17.786 19.000 0.058 0.000 0.814 159 A HN 0.129 nan 8.150 nan 0.000 0.464 160 Y N 0.674 120.979 120.300 0.008 0.000 2.526 160 Y HA 0.390 4.963 4.550 0.039 0.000 0.330 160 Y C 0.842 176.680 175.900 -0.104 0.000 1.156 160 Y CA 0.878 58.975 58.100 -0.004 0.000 1.419 160 Y CB 0.193 38.699 38.460 0.077 0.000 1.250 160 Y HN 0.326 nan 8.280 nan 0.000 0.540 161 G N 2.653 110.952 108.800 -0.835 0.000 2.364 161 G HA2 0.137 4.132 3.960 0.059 0.000 0.286 161 G HA3 0.137 4.132 3.960 0.059 0.000 0.286 161 G C -0.225 173.998 174.900 -1.129 0.000 1.241 161 G CA -0.212 44.165 45.100 -1.206 0.000 0.887 161 G HN 0.489 nan 8.290 nan 0.000 0.484 162 V N 0.388 119.749 119.914 -0.922 0.000 2.287 162 V HA -0.118 4.037 4.120 0.059 0.000 0.248 162 V C 2.835 178.759 176.094 -0.285 0.000 1.053 162 V CA 2.385 64.388 62.300 -0.495 0.000 1.027 162 V CB -0.658 31.007 31.823 -0.263 0.000 0.646 162 V HN 0.524 nan 8.190 nan 0.000 0.447 163 L N 0.230 121.295 121.223 -0.264 0.000 2.046 163 L HA -0.147 4.228 4.340 0.059 0.000 0.208 163 L C 2.498 179.283 176.870 -0.141 0.000 1.077 163 L CA 2.540 57.278 54.840 -0.171 0.000 0.747 163 L CB -1.081 40.896 42.059 -0.136 0.000 0.896 163 L HN 0.409 nan 8.230 nan 0.000 0.432 164 T N -0.236 114.190 114.554 -0.213 0.000 2.684 164 T HA -0.229 4.156 4.350 0.059 0.000 0.267 164 T C 1.957 176.607 174.700 -0.083 0.000 1.036 164 T CA 2.072 64.081 62.100 -0.151 0.000 1.148 164 T CB -0.445 68.260 68.868 -0.272 0.000 0.863 164 T HN 0.311 nan 8.240 nan 0.000 0.436 165 L N 0.256 121.385 121.223 -0.156 0.000 2.156 165 L HA 0.047 4.423 4.340 0.059 0.000 0.208 165 L C 2.796 179.833 176.870 0.277 0.000 1.095 165 L CA 0.762 55.613 54.840 0.017 0.000 0.770 165 L CB -0.321 41.656 42.059 -0.138 0.000 0.914 165 L HN 0.084 nan 8.230 nan 0.000 0.439 166 R N 0.237 120.847 120.500 0.183 0.000 2.073 166 R HA -0.134 4.241 4.340 0.059 0.000 0.234 166 R C 2.021 178.400 176.300 0.130 0.000 1.134 166 R CA 1.960 58.043 56.100 -0.029 0.000 0.952 166 R CB -1.008 29.130 30.300 -0.270 0.000 0.850 166 R HN 0.095 nan 8.270 nan 0.000 0.433 167 V N 1.035 121.001 119.914 0.088 0.000 2.261 167 V HA -0.215 3.940 4.120 0.059 0.000 0.246 167 V C 2.421 178.606 176.094 0.152 0.000 1.047 167 V CA 2.079 64.448 62.300 0.115 0.000 1.015 167 V CB -1.111 30.756 31.823 0.072 0.000 0.642 167 V HN 0.575 nan 8.190 nan 0.000 0.446 168 A N -0.407 122.498 122.820 0.142 0.000 1.940 168 A HA -0.330 4.025 4.320 0.059 0.000 0.219 168 A C 2.101 179.773 177.584 0.145 0.000 1.176 168 A CA 2.433 54.553 52.037 0.139 0.000 0.631 168 A CB -0.924 18.166 19.000 0.150 0.000 0.814 168 A HN 0.799 nan 8.150 nan 0.000 0.446 169 H N -0.900 118.222 119.070 0.087 0.000 2.352 169 H HA -0.164 4.416 4.556 0.040 0.000 0.299 169 H C 1.844 177.125 175.328 -0.078 0.000 1.097 169 H CA 2.306 58.358 56.048 0.006 0.000 1.311 169 H CB -0.189 29.612 29.762 0.065 0.000 1.377 169 H HN 0.637 nan 8.280 nan 0.000 0.504 170 H N -1.057 118.003 119.070 -0.017 0.000 2.547 170 H HA 0.510 5.110 4.556 0.074 0.000 0.272 170 H C 0.294 175.596 175.328 -0.042 0.000 0.971 170 H CA 0.749 56.743 56.048 -0.090 0.000 1.245 170 H CB 0.484 30.239 29.762 -0.011 0.000 1.440 170 H HN 0.420 nan 8.280 nan 0.000 0.540 171 A N 0.436 123.320 122.820 0.107 0.000 2.605 171 A HA 0.425 4.780 4.320 0.059 0.000 0.294 171 A C -0.802 176.823 177.584 0.067 0.000 1.062 171 A CA -0.625 51.462 52.037 0.083 0.000 0.682 171 A CB 0.917 19.973 19.000 0.093 0.000 1.278 171 A HN -0.051 nan 8.150 nan 0.000 0.410 172 V N 0.649 120.594 119.914 0.051 0.000 2.811 172 V HA 0.515 4.670 4.120 0.059 0.000 0.302 172 V C 0.807 176.925 176.094 0.040 0.000 1.063 172 V CA 0.738 63.064 62.300 0.043 0.000 1.088 172 V CB 1.166 33.007 31.823 0.031 0.000 0.982 172 V HN 1.589 nan 8.190 nan 0.000 0.485 173 A N 4.263 127.105 122.820 0.037 0.000 2.393 173 A HA 0.819 5.175 4.320 0.059 0.000 0.306 173 A C -0.651 176.939 177.584 0.009 0.000 1.050 173 A CA -0.690 51.361 52.037 0.023 0.000 0.724 173 A CB 1.290 20.315 19.000 0.042 0.000 1.248 173 A HN 0.840 nan 8.150 nan 0.000 0.424 174 E N 0.811 121.000 120.200 -0.019 0.000 2.256 174 E HA 0.380 4.766 4.350 0.059 0.000 0.268 174 E C -0.901 175.678 176.600 -0.035 0.000 0.877 174 E CA -0.673 55.716 56.400 -0.018 0.000 0.757 174 E CB 2.631 32.320 29.700 -0.019 0.000 1.183 174 E HN 0.587 nan 8.360 nan 0.000 0.418 175 R N 4.099 124.593 120.500 -0.010 0.000 2.204 175 R HA 0.255 4.631 4.340 0.059 0.000 0.341 175 R C 0.279 176.595 176.300 0.027 0.000 1.035 175 R CA -0.029 56.070 56.100 -0.003 0.000 0.887 175 R CB 0.297 30.602 30.300 0.008 0.000 1.114 175 R HN 0.631 nan 8.270 nan 0.000 0.473 176 L N 4.250 125.500 121.223 0.046 0.000 2.354 176 L HA 0.307 4.682 4.340 0.059 0.000 0.212 176 L C 0.027 177.039 176.870 0.236 0.000 1.091 176 L CA 0.346 55.246 54.840 0.100 0.000 0.828 176 L CB 0.187 42.286 42.059 0.067 0.000 0.973 176 L HN 0.465 nan 8.230 nan 0.000 0.461 177 F N -0.560 119.399 119.950 0.014 0.000 2.672 177 F HA 0.350 4.912 4.527 0.058 0.000 0.311 177 F C -1.681 174.160 175.800 0.068 0.000 1.113 177 F CA -1.252 56.773 58.000 0.043 0.000 0.996 177 F CB 1.526 40.549 39.000 0.039 0.000 1.286 177 F HN -0.231 nan 8.300 nan 0.000 0.441 178 D N 4.695 124.860 120.400 -0.392 0.000 2.168 178 D HA 0.561 5.237 4.640 0.059 0.000 0.246 178 D C -1.095 175.107 176.300 -0.163 0.000 1.050 178 D CA -0.066 53.876 54.000 -0.097 0.000 0.857 178 D CB 2.215 43.046 40.800 0.051 0.000 1.169 178 D HN 0.266 nan 8.370 nan 0.000 0.453 179 L N 3.960 125.208 121.223 0.043 0.000 2.313 179 L HA 0.389 4.764 4.340 0.059 0.000 0.283 179 L C -2.147 174.479 176.870 -0.407 0.000 1.013 179 L CA -1.678 53.057 54.840 -0.176 0.000 0.816 179 L CB 1.592 43.524 42.059 -0.213 0.000 1.236 179 L HN 0.112 nan 8.230 nan 0.000 0.419 180 P HA 0.216 nan 4.420 nan 0.000 0.274 180 P C -2.309 174.612 177.300 -0.631 0.000 1.256 180 P CA -1.513 60.650 63.100 -1.563 0.000 0.795 180 P CB 0.365 31.395 31.700 -1.117 0.000 1.038 181 P HA -0.132 nan 4.420 nan 0.000 0.217 181 P C 1.587 178.900 177.300 0.021 0.000 1.148 181 P CA 2.037 65.058 63.100 -0.132 0.000 0.828 181 P CB -0.594 31.019 31.700 -0.145 0.000 0.783 182 G N -0.310 108.447 108.800 -0.072 0.000 2.625 182 G HA2 -0.128 3.868 3.960 0.059 0.000 0.214 182 G HA3 -0.128 3.868 3.960 0.059 0.000 0.214 182 G C 1.441 176.357 174.900 0.027 0.000 1.132 182 G CA 0.595 45.701 45.100 0.010 0.000 0.782 182 G HN 0.325 nan 8.290 nan 0.000 0.538 183 A N -0.371 122.415 122.820 -0.055 0.000 2.168 183 A HA 0.468 4.823 4.320 0.059 0.000 0.215 183 A C 0.340 177.690 177.584 -0.391 0.000 1.152 183 A CA 0.189 52.104 52.037 -0.203 0.000 0.716 183 A CB -0.143 18.556 19.000 -0.501 0.000 0.794 183 A HN 0.234 nan 8.150 nan 0.000 0.465 184 F N -2.647 117.344 119.950 0.069 0.000 2.561 184 F HA 0.624 5.186 4.527 0.058 0.000 0.321 184 F C -0.532 175.372 175.800 0.172 0.000 1.065 184 F CA -1.293 56.770 58.000 0.104 0.000 0.934 184 F CB 1.473 40.482 39.000 0.015 0.000 1.215 184 F HN 0.024 nan 8.300 nan 0.000 0.471 185 F N 4.792 124.910 119.950 0.280 0.000 2.493 185 F HA 0.580 5.142 4.527 0.059 0.000 0.329 185 F C -2.552 173.383 175.800 0.225 0.000 1.126 185 F CA -2.815 55.316 58.000 0.217 0.000 0.937 185 F CB 1.641 40.759 39.000 0.197 0.000 1.146 185 F HN 0.139 nan 8.300 nan 0.000 0.442 186 P HA 0.190 nan 4.420 nan 0.000 0.272 186 P C -2.860 174.294 177.300 -0.243 0.000 1.230 186 P CA -1.532 61.086 63.100 -0.802 0.000 0.788 186 P CB 0.273 31.591 31.700 -0.637 0.000 0.949 187 P HA 0.169 nan 4.420 nan 0.000 0.271 187 P C -2.190 175.043 177.300 -0.111 0.000 1.220 187 P CA -1.250 61.833 63.100 -0.028 0.000 0.768 187 P CB -0.619 31.080 31.700 -0.002 0.000 0.848 188 P HA 0.192 nan 4.420 nan 0.000 0.277 188 P C 0.670 177.885 177.300 -0.142 0.000 1.276 188 P CA -0.247 62.728 63.100 -0.208 0.000 0.788 188 P CB 1.260 32.764 31.700 -0.326 0.000 1.114 189 K N -0.715 119.601 120.400 -0.140 0.000 2.243 189 K HA 0.092 4.448 4.320 0.059 0.000 0.201 189 K C 0.843 177.425 176.600 -0.030 0.000 1.051 189 K CA 0.715 56.953 56.287 -0.081 0.000 0.970 189 K CB -0.111 32.338 32.500 -0.085 0.000 0.755 189 K HN 0.377 nan 8.250 nan 0.000 0.465 190 V N -2.478 117.412 119.914 -0.041 0.000 3.019 190 V HA 0.423 4.578 4.120 0.059 0.000 0.317 190 V C -0.568 175.581 176.094 0.093 0.000 1.094 190 V CA -1.433 60.905 62.300 0.064 0.000 1.000 190 V CB 0.885 32.734 31.823 0.043 0.000 1.060 190 V HN 0.036 nan 8.190 nan 0.000 0.443 191 W N 1.273 122.562 121.300 -0.017 0.000 2.148 191 W HA 0.549 5.245 4.660 0.059 0.000 0.347 191 W C 0.747 177.274 176.519 0.014 0.000 1.288 191 W CA 0.612 57.963 57.345 0.010 0.000 1.252 191 W CB 0.459 29.914 29.460 -0.008 0.000 1.156 191 W HN 0.782 nan 8.180 nan 0.000 0.580 192 S N 0.586 116.445 115.700 0.265 0.000 2.726 192 S HA 0.775 5.281 4.470 0.059 0.000 0.308 192 S C -0.869 173.863 174.600 0.220 0.000 1.115 192 S CA -0.935 57.393 58.200 0.213 0.000 0.965 192 S CB 1.876 65.230 63.200 0.257 0.000 1.145 192 S HN 0.283 nan 8.310 nan 0.000 0.532 193 S N 0.874 116.678 115.700 0.174 0.000 2.546 193 S HA 0.500 5.006 4.470 0.059 0.000 0.274 193 S C -1.481 173.185 174.600 0.110 0.000 1.121 193 S CA -0.632 57.647 58.200 0.132 0.000 0.887 193 S CB 1.489 64.743 63.200 0.089 0.000 1.094 193 S HN 0.550 nan 8.310 nan 0.000 0.474 194 L N 3.674 124.961 121.223 0.106 0.000 2.315 194 L HA 0.580 4.956 4.340 0.059 0.000 0.283 194 L C -1.039 175.783 176.870 -0.079 0.000 1.089 194 L CA 0.111 54.971 54.840 0.033 0.000 0.833 194 L CB 0.299 42.416 42.059 0.098 0.000 1.170 194 L HN 0.446 nan 8.230 nan 0.000 0.442 195 V N 6.233 125.970 119.914 -0.296 0.000 2.513 195 V HA 0.568 4.723 4.120 0.059 0.000 0.299 195 V C -0.071 175.688 176.094 -0.559 0.000 1.035 195 V CA -0.753 61.276 62.300 -0.452 0.000 0.889 195 V CB 1.716 33.159 31.823 -0.633 0.000 0.988 195 V HN 0.797 nan 8.190 nan 0.000 0.440 196 R N 4.590 124.906 120.500 -0.307 0.000 2.393 196 R HA 0.700 5.076 4.340 0.059 0.000 0.315 196 R C -1.689 174.534 176.300 -0.128 0.000 0.952 196 R CA -0.576 55.396 56.100 -0.213 0.000 0.842 196 R CB 1.130 31.367 30.300 -0.104 0.000 1.163 196 R HN 0.716 nan 8.270 nan 0.000 0.450 197 L N 3.560 124.741 121.223 -0.070 0.000 2.322 197 L HA 0.496 4.872 4.340 0.059 0.000 0.281 197 L C -0.470 176.423 176.870 0.039 0.000 1.014 197 L CA -0.852 53.999 54.840 0.019 0.000 0.815 197 L CB 2.325 44.439 42.059 0.092 0.000 1.247 197 L HN 0.667 nan 8.230 nan 0.000 0.421 198 T N 2.960 117.538 114.554 0.041 0.000 2.912 198 T HA 0.326 4.712 4.350 0.059 0.000 0.326 198 T C -2.542 172.192 174.700 0.057 0.000 1.080 198 T CA -1.371 60.757 62.100 0.048 0.000 1.000 198 T CB 1.463 70.350 68.868 0.030 0.000 1.008 198 T HN 0.228 nan 8.240 nan 0.000 0.473 199 P HA 0.114 nan 4.420 nan 0.000 0.266 199 P C 0.832 178.167 177.300 0.058 0.000 1.195 199 P CA -0.031 63.115 63.100 0.077 0.000 0.768 199 P CB 0.456 32.214 31.700 0.096 0.000 0.838 200 T N -1.010 113.571 114.554 0.046 0.000 3.084 200 T HA 0.438 4.824 4.350 0.059 0.000 0.270 200 T C 1.123 175.831 174.700 0.013 0.000 1.008 200 T CA 0.273 62.388 62.100 0.024 0.000 0.900 200 T CB -0.101 68.775 68.868 0.013 0.000 1.084 200 T HN 0.567 nan 8.240 nan 0.000 0.538 201 G N 1.431 110.247 108.800 0.027 0.000 2.391 201 G HA2 0.043 4.039 3.960 0.059 0.000 0.204 201 G HA3 0.043 4.039 3.960 0.059 0.000 0.204 201 G C 0.404 175.319 174.900 0.025 0.000 1.012 201 G CA -0.285 44.831 45.100 0.027 0.000 0.651 201 G HN 1.059 nan 8.290 nan 0.000 0.494 202 A N 1.314 124.111 122.820 -0.039 0.000 2.477 202 A HA 0.691 5.046 4.320 0.059 0.000 0.246 202 A C 0.814 178.461 177.584 0.106 0.000 1.078 202 A CA 0.280 52.264 52.037 -0.090 0.000 0.770 202 A CB 0.140 18.841 19.000 -0.499 0.000 1.011 202 A HN 0.814 nan 8.150 nan 0.000 0.494 203 L N 0.788 122.117 121.223 0.177 0.000 2.657 203 L HA 0.324 4.699 4.340 0.059 0.000 0.240 203 L C 0.612 177.745 176.870 0.439 0.000 1.151 203 L CA -1.034 53.981 54.840 0.292 0.000 0.831 203 L CB 0.125 42.290 42.059 0.177 0.000 1.539 203 L HN 0.686 nan 8.230 nan 0.000 0.511 204 D N 0.225 120.859 120.400 0.391 0.000 2.449 204 D HA -0.032 4.643 4.640 0.059 0.000 0.236 204 D C -0.778 175.665 176.300 0.238 0.000 1.149 204 D CA 0.348 54.542 54.000 0.323 0.000 0.878 204 D CB 0.506 41.411 40.800 0.175 0.000 1.198 204 D HN 0.381 nan 8.370 nan 0.000 0.446 205 D N 3.305 123.803 120.400 0.163 0.000 2.404 205 D HA 0.256 4.931 4.640 0.059 0.000 0.267 205 D C -2.055 174.318 176.300 0.122 0.000 1.194 205 D CA -1.994 52.062 54.000 0.093 0.000 0.910 205 D CB 1.390 42.161 40.800 -0.048 0.000 1.090 205 D HN 0.090 nan 8.370 nan 0.000 0.511 206 P HA -0.050 nan 4.420 nan 0.000 0.216 206 P C 1.416 178.768 177.300 0.088 0.000 1.150 206 P CA 1.007 64.173 63.100 0.111 0.000 0.837 206 P CB 0.340 32.085 31.700 0.074 0.000 0.786 207 G N -0.067 108.765 108.800 0.053 0.000 2.418 207 G HA2 -0.247 3.749 3.960 0.059 0.000 0.217 207 G HA3 -0.247 3.749 3.960 0.059 0.000 0.217 207 G C 1.444 176.343 174.900 -0.002 0.000 1.158 207 G CA 0.535 45.661 45.100 0.042 0.000 0.771 207 G HN 0.227 nan 8.290 nan 0.000 0.545 208 L N -0.516 120.651 121.223 -0.094 0.000 2.056 208 L HA 0.207 4.583 4.340 0.059 0.000 0.207 208 L C 2.372 178.956 176.870 -0.477 0.000 1.078 208 L CA 1.506 56.165 54.840 -0.302 0.000 0.749 208 L CB -0.554 41.218 42.059 -0.479 0.000 0.901 208 L HN 0.192 nan 8.230 nan 0.000 0.433 209 F N -0.587 119.291 119.950 -0.120 0.000 2.456 209 F HA 0.039 4.626 4.527 0.100 0.000 0.298 209 F C 2.493 178.267 175.800 -0.043 0.000 1.104 209 F CA 0.586 58.517 58.000 -0.114 0.000 1.435 209 F CB -0.364 38.559 39.000 -0.128 0.000 1.078 209 F HN -0.025 nan 8.300 nan 0.000 0.546 210 R N -0.167 120.397 120.500 0.107 0.000 2.091 210 R HA -0.182 4.193 4.340 0.059 0.000 0.238 210 R C 2.130 178.532 176.300 0.170 0.000 1.136 210 R CA 1.423 57.600 56.100 0.129 0.000 0.959 210 R CB -0.751 29.624 30.300 0.126 0.000 0.856 210 R HN 0.263 nan 8.270 nan 0.000 0.437 211 L N 0.511 121.797 121.223 0.106 0.000 2.027 211 L HA -0.117 4.258 4.340 0.059 0.000 0.206 211 L C 2.083 178.917 176.870 -0.060 0.000 1.074 211 L CA 1.529 56.380 54.840 0.019 0.000 0.745 211 L CB -0.344 41.675 42.059 -0.067 0.000 0.898 211 L HN -0.118 nan 8.230 nan 0.000 0.433 212 V N -0.102 119.677 119.914 -0.225 0.000 2.295 212 V HA -0.281 3.874 4.120 0.059 0.000 0.246 212 V C 2.522 178.626 176.094 0.016 0.000 1.049 212 V CA 2.075 64.164 62.300 -0.351 0.000 1.024 212 V CB -0.650 30.806 31.823 -0.610 0.000 0.648 212 V HN 0.503 nan 8.190 nan 0.000 0.447 213 E N 0.214 120.456 120.200 0.070 0.000 2.077 213 E HA -0.206 4.179 4.350 0.059 0.000 0.193 213 E C 2.331 179.015 176.600 0.141 0.000 0.989 213 E CA 1.330 57.803 56.400 0.122 0.000 0.800 213 E CB -0.355 29.408 29.700 0.105 0.000 0.746 213 E HN 0.602 nan 8.360 nan 0.000 0.452 214 A N 1.483 124.387 122.820 0.140 0.000 1.902 214 A HA -0.140 4.215 4.320 0.059 0.000 0.217 214 A C 2.405 180.048 177.584 0.099 0.000 1.181 214 A CA 1.692 53.824 52.037 0.158 0.000 0.623 214 A CB -0.679 18.506 19.000 0.307 0.000 0.818 214 A HN 0.301 nan 8.150 nan 0.000 0.443 215 A N -1.413 121.441 122.820 0.057 0.000 1.940 215 A HA -0.028 4.327 4.320 0.059 0.000 0.219 215 A C 1.739 179.207 177.584 -0.194 0.000 1.176 215 A CA 1.580 53.580 52.037 -0.062 0.000 0.631 215 A CB -0.623 18.375 19.000 -0.004 0.000 0.814 215 A HN 0.512 nan 8.150 nan 0.000 0.446 216 F N -0.632 119.338 119.950 0.034 0.000 2.695 216 F HA 0.242 4.794 4.527 0.042 0.000 0.303 216 F C 2.258 178.073 175.800 0.026 0.000 1.091 216 F CA 0.093 58.110 58.000 0.028 0.000 1.300 216 F CB -0.121 38.873 39.000 -0.010 0.000 1.071 216 F HN 0.252 nan 8.300 nan 0.000 0.578 217 G N 0.454 109.348 108.800 0.157 0.000 2.433 217 G HA2 -0.193 3.802 3.960 0.059 0.000 0.216 217 G HA3 -0.193 3.802 3.960 0.059 0.000 0.216 217 G C 0.680 175.629 174.900 0.081 0.000 1.186 217 G CA 0.281 45.446 45.100 0.108 0.000 0.779 217 G HN 0.174 nan 8.290 nan 0.000 0.543 218 K N 1.203 121.640 120.400 0.061 0.000 2.244 218 K HA 0.316 4.671 4.320 0.059 0.000 0.263 218 K C 1.076 177.698 176.600 0.037 0.000 1.103 218 K CA -0.522 55.791 56.287 0.043 0.000 0.966 218 K CB 1.198 33.717 32.500 0.032 0.000 1.429 218 K HN -0.031 nan 8.250 nan 0.000 0.434 219 R N 1.371 121.904 120.500 0.055 0.000 2.152 219 R HA -0.109 4.267 4.340 0.059 0.000 0.232 219 R C 0.992 177.315 176.300 0.039 0.000 1.117 219 R CA 1.269 57.408 56.100 0.064 0.000 0.981 219 R CB -0.071 30.279 30.300 0.083 0.000 0.870 219 R HN 0.407 nan 8.270 nan 0.000 0.451 220 R N 0.308 120.825 120.500 0.028 0.000 2.317 220 R HA 0.106 4.481 4.340 0.059 0.000 0.208 220 R C 0.174 176.478 176.300 0.008 0.000 0.914 220 R CA 0.217 56.329 56.100 0.019 0.000 1.060 220 R CB 0.372 30.684 30.300 0.019 0.000 1.015 220 R HN -0.056 nan 8.270 nan 0.000 0.498 221 K N 1.033 121.434 120.400 0.002 0.000 2.095 221 K HA 0.170 4.525 4.320 0.059 0.000 0.252 221 K C 0.358 176.944 176.600 -0.024 0.000 0.977 221 K CA -0.318 55.964 56.287 -0.008 0.000 0.900 221 K CB 1.383 33.880 32.500 -0.005 0.000 1.060 221 K HN -0.010 nan 8.250 nan 0.000 0.449 222 T N -1.255 113.282 114.554 -0.028 0.000 2.795 222 T HA -0.010 4.376 4.350 0.059 0.000 0.314 222 T C 1.481 176.144 174.700 -0.062 0.000 1.069 222 T CA -0.547 61.527 62.100 -0.044 0.000 1.071 222 T CB 0.414 69.259 68.868 -0.039 0.000 0.988 222 T HN 0.442 nan 8.240 nan 0.000 0.543 223 L N 1.385 122.555 121.223 -0.088 0.000 2.013 223 L HA -0.022 4.353 4.340 0.059 0.000 0.212 223 L C 2.327 179.147 176.870 -0.083 0.000 1.073 223 L CA 1.840 56.613 54.840 -0.111 0.000 0.753 223 L CB -1.352 40.617 42.059 -0.150 0.000 0.890 223 L HN 0.805 nan 8.230 nan 0.000 0.432 224 L N 0.011 121.192 121.223 -0.069 0.000 1.989 224 L HA -0.245 4.130 4.340 0.059 0.000 0.211 224 L C 2.193 179.051 176.870 -0.021 0.000 1.071 224 L CA 2.033 56.844 54.840 -0.048 0.000 0.749 224 L CB -1.077 40.958 42.059 -0.040 0.000 0.890 224 L HN 0.398 nan 8.230 nan 0.000 0.431 225 N N -0.011 118.679 118.700 -0.018 0.000 2.270 225 N HA -0.057 4.718 4.740 0.059 0.000 0.181 225 N C 1.803 177.318 175.510 0.009 0.000 1.016 225 N CA 1.315 54.364 53.050 -0.001 0.000 0.870 225 N CB -0.399 38.085 38.487 -0.004 0.000 0.979 225 N HN 0.559 nan 8.380 nan 0.000 0.431 226 A N 1.425 124.242 122.820 -0.004 0.000 1.873 226 A HA -0.030 4.325 4.320 0.059 0.000 0.215 226 A C 2.337 179.948 177.584 0.045 0.000 1.186 226 A CA 0.865 52.908 52.037 0.009 0.000 0.616 226 A CB -0.713 18.273 19.000 -0.023 0.000 0.823 226 A HN 0.182 nan 8.150 nan 0.000 0.442 227 L N -0.824 120.417 121.223 0.030 0.000 2.093 227 L HA -0.170 4.205 4.340 0.059 0.000 0.208 227 L C 3.080 180.070 176.870 0.199 0.000 1.085 227 L CA 0.988 55.888 54.840 0.101 0.000 0.755 227 L CB -0.611 41.398 42.059 -0.083 0.000 0.904 227 L HN 0.447 nan 8.230 nan 0.000 0.435 228 A N 0.243 123.125 122.820 0.104 0.000 1.902 228 A HA -0.138 4.217 4.320 0.059 0.000 0.217 228 A C 2.511 180.141 177.584 0.076 0.000 1.181 228 A CA 1.627 53.719 52.037 0.091 0.000 0.623 228 A CB -0.636 18.393 19.000 0.048 0.000 0.818 228 A HN 0.386 nan 8.150 nan 0.000 0.443 229 A N -0.541 122.317 122.820 0.063 0.000 2.067 229 A HA 0.265 4.621 4.320 0.059 0.000 0.219 229 A C 2.165 179.780 177.584 0.052 0.000 1.158 229 A CA 1.652 53.717 52.037 0.047 0.000 0.661 229 A CB -0.598 18.425 19.000 0.038 0.000 0.801 229 A HN 1.046 nan 8.150 nan 0.000 0.452 230 A N -2.137 120.738 122.820 0.091 0.000 2.251 230 A HA 0.441 4.796 4.320 0.059 0.000 0.209 230 A C 1.647 179.228 177.584 -0.005 0.000 1.187 230 A CA 1.144 53.230 52.037 0.081 0.000 0.823 230 A CB -0.566 18.537 19.000 0.172 0.000 0.846 230 A HN 1.742 nan 8.150 nan 0.000 0.486 231 G N -2.346 106.455 108.800 0.002 0.000 2.184 231 G HA2 -0.232 3.763 3.960 0.059 0.000 0.206 231 G HA3 -0.232 3.763 3.960 0.059 0.000 0.206 231 G C -0.070 174.754 174.900 -0.128 0.000 0.995 231 G CA -0.088 44.963 45.100 -0.081 0.000 0.651 231 G HN 0.356 nan 8.290 nan 0.000 0.511 232 Y N 2.165 122.468 120.300 0.004 0.000 2.442 232 Y HA 0.411 5.004 4.550 0.072 0.000 0.330 232 Y C -1.414 174.486 175.900 -0.000 0.000 1.129 232 Y CA -1.516 56.585 58.100 0.003 0.000 1.365 232 Y CB 0.507 38.970 38.460 0.005 0.000 1.233 232 Y HN 0.001 nan 8.280 nan 0.000 0.529 233 P HA -0.054 nan 4.420 nan 0.000 0.262 233 P C 0.370 177.713 177.300 0.073 0.000 1.199 233 P CA 0.096 63.240 63.100 0.075 0.000 0.763 233 P CB 0.933 32.666 31.700 0.056 0.000 0.790 234 K N 3.733 124.163 120.400 0.050 0.000 2.032 234 K HA -0.190 4.165 4.320 0.059 0.000 0.209 234 K C 1.859 178.471 176.600 0.020 0.000 1.048 234 K CA 1.670 57.978 56.287 0.035 0.000 0.927 234 K CB -0.395 32.119 32.500 0.023 0.000 0.712 234 K HN 0.428 nan 8.250 nan 0.000 0.441 235 A N 1.663 124.494 122.820 0.017 0.000 1.908 235 A HA -0.156 4.200 4.320 0.059 0.000 0.218 235 A C 2.079 179.668 177.584 0.008 0.000 1.181 235 A CA 1.222 53.265 52.037 0.009 0.000 0.627 235 A CB -0.428 18.577 19.000 0.008 0.000 0.818 235 A HN 0.244 nan 8.150 nan 0.000 0.445 236 R N -0.466 120.046 120.500 0.019 0.000 2.092 236 R HA -0.069 4.306 4.340 0.059 0.000 0.231 236 R C 2.101 178.403 176.300 0.004 0.000 1.119 236 R CA 1.434 57.545 56.100 0.018 0.000 0.970 236 R CB -0.996 29.327 30.300 0.038 0.000 0.864 236 R HN 0.462 nan 8.270 nan 0.000 0.440 237 V N 1.266 121.183 119.914 0.005 0.000 2.358 237 V HA -0.206 3.950 4.120 0.059 0.000 0.246 237 V C 2.111 178.181 176.094 -0.038 0.000 1.047 237 V CA 1.677 63.959 62.300 -0.030 0.000 1.035 237 V CB -0.462 31.342 31.823 -0.033 0.000 0.658 237 V HN 0.331 nan 8.190 nan 0.000 0.452 238 E N 0.067 120.252 120.200 -0.024 0.000 2.058 238 E HA -0.301 4.085 4.350 0.059 0.000 0.194 238 E C 2.256 178.839 176.600 -0.030 0.000 0.997 238 E CA 1.646 58.029 56.400 -0.027 0.000 0.801 238 E CB -0.155 29.535 29.700 -0.017 0.000 0.746 238 E HN 0.574 nan 8.360 nan 0.000 0.450 239 E N 0.866 121.053 120.200 -0.022 0.000 2.072 239 E HA -0.123 4.263 4.350 0.059 0.000 0.191 239 E C 1.833 178.415 176.600 -0.030 0.000 0.985 239 E CA 1.384 57.771 56.400 -0.022 0.000 0.801 239 E CB -0.256 29.437 29.700 -0.013 0.000 0.750 239 E HN 0.225 nan 8.360 nan 0.000 0.452 240 A N 0.481 123.280 122.820 -0.035 0.000 1.933 240 A HA -0.104 4.252 4.320 0.059 0.000 0.218 240 A C 2.332 179.878 177.584 -0.064 0.000 1.175 240 A CA 1.396 53.405 52.037 -0.047 0.000 0.628 240 A CB -0.681 18.287 19.000 -0.054 0.000 0.814 240 A HN 0.343 nan 8.150 nan 0.000 0.444 241 L N -1.056 120.125 121.223 -0.071 0.000 2.056 241 L HA -0.145 4.230 4.340 0.059 0.000 0.207 241 L C 2.829 179.660 176.870 -0.065 0.000 1.078 241 L CA 1.327 56.118 54.840 -0.083 0.000 0.749 241 L CB -0.538 41.469 42.059 -0.087 0.000 0.901 241 L HN 0.410 nan 8.230 nan 0.000 0.433 242 R N 1.129 121.599 120.500 -0.050 0.000 2.083 242 R HA -0.194 4.182 4.340 0.059 0.000 0.237 242 R C 2.138 178.415 176.300 -0.038 0.000 1.137 242 R CA 1.974 58.050 56.100 -0.040 0.000 0.951 242 R CB -0.455 29.826 30.300 -0.031 0.000 0.851 242 R HN 0.334 nan 8.270 nan 0.000 0.434 243 A N 0.976 123.774 122.820 -0.037 0.000 2.019 243 A HA -0.061 4.294 4.320 0.059 0.000 0.219 243 A C 2.289 179.850 177.584 -0.038 0.000 1.164 243 A CA 0.975 52.992 52.037 -0.033 0.000 0.644 243 A CB -0.343 18.639 19.000 -0.029 0.000 0.805 243 A HN 0.372 nan 8.150 nan 0.000 0.449 244 L N -1.165 120.027 121.223 -0.051 0.000 2.599 244 L HA 0.141 4.516 4.340 0.059 0.000 0.230 244 L C 1.638 178.474 176.870 -0.055 0.000 1.141 244 L CA 0.480 55.285 54.840 -0.058 0.000 0.877 244 L CB -0.325 41.684 42.059 -0.083 0.000 1.009 244 L HN 0.577 nan 8.230 nan 0.000 0.447 245 G N 0.909 109.680 108.800 -0.048 0.000 2.179 245 G HA2 -0.287 3.709 3.960 0.059 0.000 0.257 245 G HA3 -0.287 3.709 3.960 0.059 0.000 0.257 245 G C 0.085 174.955 174.900 -0.051 0.000 1.010 245 G CA 0.029 45.103 45.100 -0.044 0.000 0.736 245 G HN 0.260 nan 8.290 nan 0.000 0.513 246 L N 1.126 122.311 121.223 -0.063 0.000 2.343 246 L HA 0.491 4.866 4.340 0.059 0.000 0.275 246 L C -1.372 175.460 176.870 -0.062 0.000 1.056 246 L CA -2.348 52.449 54.840 -0.071 0.000 0.804 246 L CB 1.220 43.220 42.059 -0.098 0.000 1.203 246 L HN -0.060 nan 8.230 nan 0.000 0.440 247 P HA 0.127 nan 4.420 nan 0.000 0.269 247 P C -2.307 174.962 177.300 -0.052 0.000 1.209 247 P CA -1.323 61.748 63.100 -0.048 0.000 0.776 247 P CB 0.190 31.863 31.700 -0.044 0.000 0.876 248 P HA -0.082 nan 4.420 nan 0.000 0.217 248 P C 0.876 178.149 177.300 -0.044 0.000 1.148 248 P CA 1.627 64.702 63.100 -0.041 0.000 0.828 248 P CB 0.111 31.792 31.700 -0.031 0.000 0.783 249 R N -1.129 119.346 120.500 -0.042 0.000 2.552 249 R HA 0.208 4.583 4.340 0.059 0.000 0.314 249 R C 0.080 176.351 176.300 -0.049 0.000 1.041 249 R CA -0.391 55.685 56.100 -0.040 0.000 1.076 249 R CB 0.053 30.335 30.300 -0.030 0.000 1.290 249 R HN 0.068 nan 8.270 nan 0.000 0.563 250 V N 1.807 121.684 119.914 -0.063 0.000 2.788 250 V HA -0.046 4.110 4.120 0.059 0.000 0.307 250 V C 0.343 176.386 176.094 -0.084 0.000 1.069 250 V CA 0.562 62.817 62.300 -0.075 0.000 1.173 250 V CB 0.425 32.190 31.823 -0.097 0.000 0.925 250 V HN 0.295 nan 8.190 nan 0.000 0.492 251 R N 4.221 124.675 120.500 -0.076 0.000 2.643 251 R HA 0.613 4.988 4.340 0.059 0.000 0.272 251 R C 1.259 177.492 176.300 -0.112 0.000 0.995 251 R CA -0.121 55.930 56.100 -0.083 0.000 1.032 251 R CB 1.263 31.538 30.300 -0.042 0.000 1.126 251 R HN 0.851 nan 8.270 nan 0.000 0.505 252 A N 1.978 124.680 122.820 -0.197 0.000 1.892 252 A HA -0.230 4.126 4.320 0.059 0.000 0.218 252 A C 1.660 179.245 177.584 0.001 0.000 1.188 252 A CA 1.983 53.831 52.037 -0.315 0.000 0.631 252 A CB -0.538 17.861 19.000 -1.001 0.000 0.822 252 A HN 0.882 nan 8.150 nan 0.000 0.447 253 E N 0.466 120.759 120.200 0.155 0.000 2.472 253 E HA -0.184 4.201 4.350 0.059 0.000 0.200 253 E C 1.010 177.747 176.600 0.227 0.000 1.046 253 E CA 1.273 57.991 56.400 0.529 0.000 0.871 253 E CB -0.421 29.560 29.700 0.469 0.000 0.806 253 E HN 0.801 nan 8.360 nan 0.000 0.533 254 E N 0.232 120.480 120.200 0.081 0.000 2.442 254 E HA 0.098 4.483 4.350 0.059 0.000 0.195 254 E C -0.234 176.336 176.600 -0.050 0.000 1.030 254 E CA -0.161 56.223 56.400 -0.027 0.000 0.869 254 E CB 0.265 29.933 29.700 -0.052 0.000 0.857 254 E HN 0.116 nan 8.360 nan 0.000 0.505 255 L N 2.612 123.835 121.223 -0.001 0.000 2.275 255 L HA 0.131 4.506 4.340 0.059 0.000 0.288 255 L C 0.213 177.204 176.870 0.201 0.000 1.046 255 L CA -0.535 54.251 54.840 -0.090 0.000 0.805 255 L CB 0.935 42.625 42.059 -0.614 0.000 1.193 255 L HN -0.019 nan 8.230 nan 0.000 0.426 256 D N 1.829 122.304 120.400 0.126 0.000 2.447 256 D HA 0.039 4.715 4.640 0.059 0.000 0.265 256 D C 1.090 177.586 176.300 0.326 0.000 1.250 256 D CA -0.494 53.652 54.000 0.243 0.000 1.046 256 D CB 0.468 41.333 40.800 0.109 0.000 1.095 256 D HN 0.301 nan 8.370 nan 0.000 0.555 257 L N -0.420 120.974 121.223 0.286 0.000 2.046 257 L HA -0.115 4.260 4.340 0.059 0.000 0.208 257 L C 2.146 179.125 176.870 0.181 0.000 1.077 257 L CA 2.128 57.117 54.840 0.249 0.000 0.747 257 L CB -1.043 41.129 42.059 0.188 0.000 0.896 257 L HN 0.630 nan 8.230 nan 0.000 0.432 258 E N -0.010 120.262 120.200 0.121 0.000 2.110 258 E HA -0.193 4.193 4.350 0.059 0.000 0.193 258 E C 2.053 178.682 176.600 0.047 0.000 0.988 258 E CA 1.568 58.012 56.400 0.074 0.000 0.804 258 E CB -0.377 29.351 29.700 0.047 0.000 0.745 258 E HN 0.568 nan 8.360 nan 0.000 0.458 259 A N -0.371 122.464 122.820 0.024 0.000 1.902 259 A HA -0.105 4.251 4.320 0.059 0.000 0.217 259 A C 2.067 179.582 177.584 -0.115 0.000 1.181 259 A CA 1.361 53.352 52.037 -0.077 0.000 0.623 259 A CB -0.929 17.982 19.000 -0.149 0.000 0.818 259 A HN 0.369 nan 8.150 nan 0.000 0.443 260 F N 0.001 119.940 119.950 -0.017 0.000 2.171 260 F HA -0.108 4.412 4.527 -0.012 0.000 0.300 260 F C 2.555 178.304 175.800 -0.084 0.000 1.090 260 F CA 1.636 59.599 58.000 -0.062 0.000 1.293 260 F CB -0.264 38.691 39.000 -0.074 0.000 1.013 260 F HN 0.121 nan 8.300 nan 0.000 0.486 261 R N -0.247 120.323 120.500 0.116 0.000 2.081 261 R HA -0.118 4.258 4.340 0.059 0.000 0.235 261 R C 2.298 178.611 176.300 0.022 0.000 1.131 261 R CA 1.355 57.484 56.100 0.049 0.000 0.960 261 R CB -0.302 30.031 30.300 0.054 0.000 0.856 261 R HN 0.246 nan 8.270 nan 0.000 0.436 262 R N 0.253 120.757 120.500 0.006 0.000 2.092 262 R HA -0.095 4.281 4.340 0.059 0.000 0.231 262 R C 2.299 178.580 176.300 -0.033 0.000 1.119 262 R CA 0.906 56.997 56.100 -0.015 0.000 0.970 262 R CB -0.418 29.866 30.300 -0.027 0.000 0.864 262 R HN 0.115 nan 8.270 nan 0.000 0.440 263 L N 1.434 122.623 121.223 -0.057 0.000 2.017 263 L HA -0.175 4.200 4.340 0.059 0.000 0.208 263 L C 2.477 179.319 176.870 -0.048 0.000 1.073 263 L CA 1.762 56.553 54.840 -0.081 0.000 0.745 263 L CB -0.472 41.496 42.059 -0.151 0.000 0.894 263 L HN 0.010 nan 8.230 nan 0.000 0.432 264 R N 0.275 120.765 120.500 -0.016 0.000 2.083 264 R HA -0.215 4.160 4.340 0.059 0.000 0.237 264 R C 2.142 178.445 176.300 0.005 0.000 1.137 264 R CA 2.280 58.377 56.100 -0.005 0.000 0.951 264 R CB -0.529 29.770 30.300 -0.002 0.000 0.851 264 R HN 0.584 nan 8.270 nan 0.000 0.434 265 E N -1.199 119.002 120.200 0.003 0.000 2.118 265 E HA -0.131 4.255 4.350 0.059 0.000 0.195 265 E C 1.841 178.443 176.600 0.003 0.000 0.992 265 E CA 1.204 57.608 56.400 0.007 0.000 0.804 265 E CB -0.287 29.417 29.700 0.006 0.000 0.741 265 E HN 0.600 nan 8.360 nan 0.000 0.458 266 G N 0.794 109.589 108.800 -0.008 0.000 2.394 266 G HA2 -0.202 3.793 3.960 0.059 0.000 0.215 266 G HA3 -0.202 3.793 3.960 0.059 0.000 0.215 266 G C 1.518 176.416 174.900 -0.002 0.000 1.165 266 G CA 0.248 45.341 45.100 -0.012 0.000 0.784 266 G HN 0.101 nan 8.290 nan 0.000 0.535 267 L N 0.048 121.271 121.223 0.000 0.000 2.191 267 L HA 0.086 4.462 4.340 0.059 0.000 0.212 267 L C 1.527 178.426 176.870 0.047 0.000 1.103 267 L CA 0.643 55.500 54.840 0.028 0.000 0.769 267 L CB -0.211 41.871 42.059 0.037 0.000 0.908 267 L HN 0.302 nan 8.230 nan 0.000 0.438 268 E N 0.000 120.223 120.200 0.038 0.000 2.725 268 E HA 0.000 4.385 4.350 0.059 0.000 0.291 268 E CA 0.000 56.422 56.400 0.037 0.000 0.976 268 E CB 0.000 29.723 29.700 0.039 0.000 0.812 268 E HN 0.000 nan 8.360 nan 0.000 0.440