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 2xzn_1_B DATA FIRST_RESID 1 DATA SEQUENCE MATQRKQDDI KRLLASNCHQ ATINLNNQMK RYISHKGVNG IHYINIEETW DATA SEQUENCE QKIKLAARVI AAVQHPEDVM VVCSRIYGQR AAIKFAGYTH CKSTSSSRWT DATA SEQUENCE PGTLTNYQTL KYEEPRVLIV TDPRSDFQAI KEASYVNIPV IALCDSDSPL DATA SEQUENCE AYVDVVIPCN NRSTESISMI YWMIAREVKI LRGELSKDEE WEVMVDLFYH DATA SEQUENCE KTLP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.244 176.300 -0.093 0.000 1.140 1 M CA 0.000 55.239 55.300 -0.102 0.000 0.988 1 M CB 0.000 32.555 32.600 -0.075 0.000 1.302 2 A N 1.444 124.190 122.820 -0.123 0.000 2.275 2 A HA 0.599 4.919 4.320 -0.000 0.000 0.276 2 A C 1.095 178.640 177.584 -0.065 0.000 1.232 2 A CA 0.772 52.758 52.037 -0.085 0.000 0.814 2 A CB -0.242 18.698 19.000 -0.100 0.000 1.145 2 A HN 0.821 nan 8.150 nan 0.000 0.508 3 T N -2.146 112.390 114.554 -0.029 0.000 2.636 3 T HA -0.029 4.321 4.350 -0.000 0.000 0.348 3 T C 0.949 175.635 174.700 -0.024 0.000 1.076 3 T CA 0.729 62.821 62.100 -0.014 0.000 1.064 3 T CB 0.136 69.010 68.868 0.011 0.000 0.995 3 T HN 0.537 nan 8.240 nan 0.000 0.547 4 Q N -0.177 119.619 119.800 -0.007 0.000 2.234 4 Q HA -0.134 4.206 4.340 -0.000 0.000 0.206 4 Q C 2.449 178.453 176.000 0.006 0.000 0.980 4 Q CA 1.380 57.180 55.803 -0.004 0.000 0.869 4 Q CB -0.330 28.415 28.738 0.011 0.000 0.912 4 Q HN 0.729 nan 8.270 nan 0.000 0.436 5 R N 1.185 121.699 120.500 0.023 0.000 2.094 5 R HA -0.170 4.170 4.340 -0.000 0.000 0.239 5 R C 2.142 178.469 176.300 0.045 0.000 1.137 5 R CA 2.034 58.165 56.100 0.051 0.000 0.943 5 R CB -0.161 30.184 30.300 0.075 0.000 0.850 5 R HN 0.070 nan 8.270 nan 0.000 0.433 6 K N -0.489 119.900 120.400 -0.018 0.000 2.057 6 K HA -0.142 4.178 4.320 -0.000 0.000 0.206 6 K C 2.064 178.540 176.600 -0.206 0.000 1.050 6 K CA 1.331 57.498 56.287 -0.201 0.000 0.935 6 K CB 0.072 32.334 32.500 -0.396 0.000 0.715 6 K HN 0.213 nan 8.250 nan 0.000 0.439 7 Q N 1.011 120.737 119.800 -0.125 0.000 2.045 7 Q HA -0.214 4.126 4.340 -0.000 0.000 0.206 7 Q C 1.705 177.678 176.000 -0.045 0.000 0.991 7 Q CA 1.789 57.537 55.803 -0.091 0.000 0.851 7 Q CB -0.348 28.359 28.738 -0.052 0.000 0.911 7 Q HN 0.504 nan 8.270 nan 0.000 0.418 8 D N 0.650 121.051 120.400 0.001 0.000 2.144 8 D HA -0.116 4.524 4.640 -0.000 0.000 0.200 8 D C 1.454 177.802 176.300 0.080 0.000 0.978 8 D CA 0.981 55.011 54.000 0.051 0.000 0.833 8 D CB -0.255 40.596 40.800 0.084 0.000 0.961 8 D HN 0.267 nan 8.370 nan 0.000 0.470 9 D N 0.772 121.216 120.400 0.074 0.000 2.116 9 D HA -0.124 4.516 4.640 -0.000 0.000 0.193 9 D C 2.169 178.530 176.300 0.101 0.000 0.998 9 D CA 0.841 54.920 54.000 0.132 0.000 0.836 9 D CB -0.082 40.843 40.800 0.208 0.000 0.951 9 D HN 0.208 nan 8.370 nan 0.000 0.449 10 I N 0.381 120.946 120.570 -0.008 0.000 2.394 10 I HA -0.202 3.968 4.170 -0.000 0.000 0.251 10 I C 2.105 178.229 176.117 0.012 0.000 1.136 10 I CA 0.847 62.135 61.300 -0.022 0.000 1.425 10 I CB -0.236 37.697 38.000 -0.113 0.000 1.079 10 I HN 0.018 nan 8.210 nan 0.000 0.425 11 K N 1.213 121.627 120.400 0.023 0.000 1.991 11 K HA -0.184 4.136 4.320 -0.000 0.000 0.212 11 K C 2.321 178.969 176.600 0.080 0.000 1.049 11 K CA 1.646 57.956 56.287 0.039 0.000 0.932 11 K CB -0.223 32.303 32.500 0.043 0.000 0.717 11 K HN 0.385 nan 8.250 nan 0.000 0.441 12 R N 1.167 121.741 120.500 0.122 0.000 2.073 12 R HA -0.114 4.226 4.340 -0.000 0.000 0.234 12 R C 2.407 178.810 176.300 0.172 0.000 1.134 12 R CA 1.249 57.445 56.100 0.160 0.000 0.952 12 R CB -1.090 29.357 30.300 0.244 0.000 0.850 12 R HN 0.153 nan 8.270 nan 0.000 0.433 13 L N 0.856 122.183 121.223 0.173 0.000 1.971 13 L HA -0.203 4.137 4.340 -0.000 0.000 0.215 13 L C 2.705 179.682 176.870 0.179 0.000 1.072 13 L CA 1.061 56.008 54.840 0.177 0.000 0.758 13 L CB -0.605 41.549 42.059 0.158 0.000 0.889 13 L HN 0.181 nan 8.230 nan 0.000 0.433 14 L N -0.050 121.233 121.223 0.100 0.000 2.081 14 L HA -0.246 4.094 4.340 -0.000 0.000 0.212 14 L C 2.750 179.747 176.870 0.211 0.000 1.080 14 L CA 2.249 57.129 54.840 0.066 0.000 0.754 14 L CB -1.346 40.690 42.059 -0.038 0.000 0.893 14 L HN 0.291 nan 8.230 nan 0.000 0.433 15 A N -1.212 121.702 122.820 0.157 0.000 1.883 15 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 15 A C 2.101 179.789 177.584 0.173 0.000 1.186 15 A CA 1.881 54.008 52.037 0.149 0.000 0.624 15 A CB -0.714 18.358 19.000 0.120 0.000 0.822 15 A HN 0.498 nan 8.150 nan 0.000 0.444 16 S N 0.338 116.148 115.700 0.184 0.000 2.803 16 S HA 0.075 4.545 4.470 -0.000 0.000 0.228 16 S C 0.472 175.154 174.600 0.138 0.000 0.953 16 S CA 0.006 58.305 58.200 0.165 0.000 0.983 16 S CB -0.593 62.702 63.200 0.157 0.000 0.784 16 S HN 0.566 nan 8.310 nan 0.000 0.498 17 N N 0.139 118.944 118.700 0.174 0.000 2.716 17 N HA -0.190 4.550 4.740 -0.000 0.000 0.250 17 N C 0.571 176.044 175.510 -0.061 0.000 1.033 17 N CA 0.509 53.560 53.050 0.002 0.000 0.727 17 N CB -1.717 36.746 38.487 -0.041 0.000 0.950 17 N HN 0.481 nan 8.380 nan 0.000 0.541 18 C N -0.407 118.996 119.300 0.173 0.000 2.446 18 C HA -0.062 4.398 4.460 -0.000 0.000 0.279 18 C C 2.193 177.267 174.990 0.139 0.000 1.366 18 C CA 0.751 59.860 59.018 0.152 0.000 1.763 18 C CB -0.908 26.955 27.740 0.205 0.000 1.929 18 C HN 0.632 nan 8.230 nan 0.000 0.509 19 H N 0.661 119.795 119.070 0.108 0.000 2.559 19 H HA 0.014 4.570 4.556 -0.000 0.000 0.273 19 H C 0.958 176.328 175.328 0.071 0.000 1.000 19 H CA 0.347 56.479 56.048 0.140 0.000 1.195 19 H CB -0.621 29.276 29.762 0.225 0.000 1.368 19 H HN 0.554 nan 8.280 nan 0.000 0.592 20 Q N 1.049 120.655 119.800 -0.324 0.000 2.349 20 Q HA 0.552 4.892 4.340 -0.000 0.000 0.254 20 Q C -1.036 174.799 176.000 -0.276 0.000 0.980 20 Q CA -0.524 55.018 55.803 -0.434 0.000 0.924 20 Q CB 0.776 29.276 28.738 -0.397 0.000 1.209 20 Q HN 0.451 nan 8.270 nan 0.000 0.445 21 A N 3.332 125.988 122.820 -0.273 0.000 2.387 21 A HA 0.682 5.002 4.320 -0.000 0.000 0.303 21 A C -0.182 177.328 177.584 -0.124 0.000 1.145 21 A CA -0.687 51.265 52.037 -0.142 0.000 0.801 21 A CB 1.385 20.348 19.000 -0.061 0.000 1.342 21 A HN 0.722 nan 8.150 nan 0.000 0.440 22 T N 0.941 115.455 114.554 -0.066 0.000 2.716 22 T HA 0.177 4.527 4.350 -0.000 0.000 0.335 22 T C 1.108 175.838 174.700 0.049 0.000 1.081 22 T CA 0.939 63.014 62.100 -0.040 0.000 1.073 22 T CB -0.148 68.703 68.868 -0.029 0.000 0.993 22 T HN 0.759 nan 8.240 nan 0.000 0.547 23 I N -0.490 120.092 120.570 0.019 0.000 3.771 23 I HA 0.368 4.538 4.170 -0.000 0.000 0.327 23 I C -0.201 176.033 176.117 0.195 0.000 1.435 23 I CA -0.307 61.026 61.300 0.056 0.000 1.259 23 I CB -0.484 37.466 38.000 -0.083 0.000 1.292 23 I HN 0.209 nan 8.210 nan 0.000 0.429 24 N N 3.107 121.923 118.700 0.193 0.000 2.533 24 N HA 0.421 5.161 4.740 -0.000 0.000 0.289 24 N C -1.176 174.308 175.510 -0.043 0.000 1.103 24 N CA -0.384 52.700 53.050 0.055 0.000 0.877 24 N CB 2.596 41.090 38.487 0.012 0.000 1.419 24 N HN 0.286 nan 8.380 nan 0.000 0.517 25 L N 2.028 123.167 121.223 -0.139 0.000 2.259 25 L HA 0.325 4.665 4.340 -0.000 0.000 0.288 25 L C 0.549 177.358 176.870 -0.102 0.000 1.051 25 L CA -0.750 53.970 54.840 -0.200 0.000 0.824 25 L CB 0.373 42.231 42.059 -0.335 0.000 1.206 25 L HN 0.324 nan 8.230 nan 0.000 0.429 26 N N 3.149 121.804 118.700 -0.074 0.000 2.431 26 N HA -0.040 4.700 4.740 -0.000 0.000 0.265 26 N C 1.334 176.821 175.510 -0.039 0.000 1.184 26 N CA -0.113 52.908 53.050 -0.048 0.000 0.943 26 N CB 0.604 39.064 38.487 -0.044 0.000 1.080 26 N HN 0.567 nan 8.380 nan 0.000 0.477 27 N N 3.881 122.565 118.700 -0.028 0.000 2.247 27 N HA -0.288 4.452 4.740 -0.000 0.000 0.189 27 N C 0.550 176.063 175.510 0.005 0.000 1.009 27 N CA 1.454 54.496 53.050 -0.014 0.000 0.872 27 N CB -0.127 38.355 38.487 -0.008 0.000 0.980 27 N HN 0.671 nan 8.380 nan 0.000 0.436 28 Q N -0.445 119.356 119.800 0.001 0.000 2.170 28 Q HA -0.022 4.318 4.340 -0.000 0.000 0.203 28 Q C 1.382 177.402 176.000 0.033 0.000 0.976 28 Q CA 1.034 56.845 55.803 0.013 0.000 0.858 28 Q CB -0.167 28.567 28.738 -0.008 0.000 0.907 28 Q HN 0.377 nan 8.270 nan 0.000 0.433 29 M N 0.570 120.176 119.600 0.010 0.000 2.563 29 M HA 0.040 4.520 4.480 -0.000 0.000 0.231 29 M C 1.476 177.851 176.300 0.124 0.000 1.136 29 M CA 0.443 55.764 55.300 0.035 0.000 1.026 29 M CB 0.020 32.596 32.600 -0.040 0.000 1.597 29 M HN -0.045 nan 8.290 nan 0.000 0.495 30 K N 0.747 121.196 120.400 0.081 0.000 2.001 30 K HA -0.284 4.036 4.320 -0.000 0.000 0.223 30 K C 1.990 178.645 176.600 0.091 0.000 1.055 30 K CA 2.553 58.874 56.287 0.058 0.000 0.965 30 K CB -0.197 32.325 32.500 0.037 0.000 0.730 30 K HN 0.441 nan 8.250 nan 0.000 0.449 31 R N -0.300 120.266 120.500 0.110 0.000 2.112 31 R HA -0.221 4.119 4.340 -0.000 0.000 0.242 31 R C 2.187 178.480 176.300 -0.011 0.000 1.137 31 R CA 2.164 58.275 56.100 0.017 0.000 0.944 31 R CB -1.490 28.764 30.300 -0.078 0.000 0.857 31 R HN 0.361 nan 8.270 nan 0.000 0.435 32 Y N 1.699 122.008 120.300 0.014 0.000 2.483 32 Y HA 0.083 4.633 4.550 0.000 0.000 0.291 32 Y C 1.431 177.355 175.900 0.040 0.000 1.143 32 Y CA 0.156 58.271 58.100 0.026 0.000 1.289 32 Y CB -0.436 38.035 38.460 0.018 0.000 0.983 32 Y HN 0.021 nan 8.280 nan 0.000 0.556 33 I N -1.288 119.379 120.570 0.162 0.000 2.713 33 I HA 0.127 4.297 4.170 -0.000 0.000 0.300 33 I C 1.186 177.376 176.117 0.120 0.000 1.009 33 I CA -0.049 61.326 61.300 0.124 0.000 1.305 33 I CB 1.452 39.489 38.000 0.061 0.000 1.430 33 I HN -0.086 nan 8.210 nan 0.000 0.546 34 S N 2.071 117.871 115.700 0.165 0.000 3.064 34 S HA 0.098 4.568 4.470 -0.000 0.000 0.170 34 S C 0.049 174.786 174.600 0.228 0.000 0.713 34 S CA 0.072 58.379 58.200 0.178 0.000 0.891 34 S CB 0.008 63.328 63.200 0.199 0.000 0.772 34 S HN 0.706 nan 8.310 nan 0.000 0.701 35 H N 2.304 121.475 119.070 0.169 0.000 2.517 35 H HA 0.513 5.069 4.556 -0.000 0.000 0.317 35 H C -0.404 175.084 175.328 0.267 0.000 1.080 35 H CA -0.311 55.830 56.048 0.154 0.000 1.301 35 H CB 0.776 30.581 29.762 0.071 0.000 1.425 35 H HN 0.352 nan 8.280 nan 0.000 0.471 36 K N 4.326 124.684 120.400 -0.070 0.000 2.316 36 K HA 0.307 4.627 4.320 -0.000 0.000 0.289 36 K C 0.145 176.550 176.600 -0.325 0.000 1.070 36 K CA -0.494 55.799 56.287 0.011 0.000 0.928 36 K CB 0.281 32.871 32.500 0.150 0.000 1.039 36 K HN 0.889 nan 8.250 nan 0.000 0.480 37 G N 2.381 111.103 108.800 -0.130 0.000 2.484 37 G HA2 0.015 3.975 3.960 -0.000 0.000 0.235 37 G HA3 0.015 3.975 3.960 -0.000 0.000 0.235 37 G C 0.999 175.842 174.900 -0.095 0.000 1.282 37 G CA -0.717 44.342 45.100 -0.069 0.000 0.857 37 G HN 0.505 nan 8.290 nan 0.000 0.571 38 V N 2.562 122.457 119.914 -0.031 0.000 2.270 38 V HA -0.221 3.899 4.120 -0.000 0.000 0.245 38 V C 2.634 178.719 176.094 -0.015 0.000 1.043 38 V CA 2.254 64.551 62.300 -0.004 0.000 1.014 38 V CB -0.813 31.029 31.823 0.033 0.000 0.645 38 V HN 0.884 nan 8.190 nan 0.000 0.447 39 N N 1.183 119.884 118.700 0.002 0.000 2.588 39 N HA 0.035 4.775 4.740 -0.000 0.000 0.190 39 N C 1.296 176.773 175.510 -0.056 0.000 1.094 39 N CA 1.355 54.399 53.050 -0.011 0.000 0.921 39 N CB -0.357 38.139 38.487 0.014 0.000 0.959 39 N HN 0.608 nan 8.380 nan 0.000 0.448 40 G N -0.877 107.863 108.800 -0.101 0.000 2.218 40 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.216 40 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.216 40 G C 0.009 174.684 174.900 -0.375 0.000 0.994 40 G CA -0.037 44.949 45.100 -0.191 0.000 0.637 40 G HN 0.328 nan 8.290 nan 0.000 0.505 41 I N 2.220 122.618 120.570 -0.288 0.000 2.779 41 I HA 0.353 4.523 4.170 -0.000 0.000 0.285 41 I C 0.531 176.323 176.117 -0.542 0.000 1.134 41 I CA -0.519 60.540 61.300 -0.402 0.000 1.398 41 I CB 0.495 38.299 38.000 -0.326 0.000 1.404 41 I HN 0.028 nan 8.210 nan 0.000 0.587 42 H N 4.551 123.434 119.070 -0.311 0.000 2.466 42 H HA 0.380 4.936 4.556 -0.000 0.000 0.338 42 H C -1.241 173.872 175.328 -0.359 0.000 1.091 42 H CA -0.477 55.446 56.048 -0.209 0.000 1.207 42 H CB 1.177 30.874 29.762 -0.109 0.000 1.466 42 H HN 0.359 nan 8.280 nan 0.000 0.493 43 Y N 2.253 122.637 120.300 0.140 0.000 2.341 43 Y HA 0.299 4.849 4.550 0.000 0.000 0.337 43 Y C 0.845 176.843 175.900 0.162 0.000 1.014 43 Y CA -0.601 57.589 58.100 0.150 0.000 1.111 43 Y CB 1.119 39.689 38.460 0.184 0.000 1.194 43 Y HN 0.388 nan 8.280 nan 0.000 0.462 44 I N 2.993 123.729 120.570 0.275 0.000 2.612 44 I HA 0.114 4.284 4.170 -0.000 0.000 0.295 44 I C 0.364 176.619 176.117 0.231 0.000 1.011 44 I CA -0.684 60.749 61.300 0.222 0.000 1.326 44 I CB 0.676 38.788 38.000 0.188 0.000 1.427 44 I HN 0.628 nan 8.210 nan 0.000 0.537 45 N N 4.738 123.542 118.700 0.174 0.000 2.488 45 N HA 0.165 4.905 4.740 -0.000 0.000 0.274 45 N C 0.649 176.237 175.510 0.129 0.000 1.111 45 N CA -0.065 53.062 53.050 0.129 0.000 0.974 45 N CB 1.249 39.785 38.487 0.081 0.000 1.089 45 N HN 0.559 nan 8.380 nan 0.000 0.465 46 I N 2.156 122.786 120.570 0.100 0.000 2.439 46 I HA -0.164 4.006 4.170 -0.000 0.000 0.251 46 I C 2.077 178.271 176.117 0.129 0.000 1.139 46 I CA 0.558 61.919 61.300 0.102 0.000 1.438 46 I CB -0.157 37.861 38.000 0.030 0.000 1.085 46 I HN 0.575 nan 8.210 nan 0.000 0.427 47 E N 1.559 121.815 120.200 0.094 0.000 2.097 47 E HA -0.250 4.100 4.350 -0.000 0.000 0.196 47 E C 2.023 178.744 176.600 0.201 0.000 1.000 47 E CA 1.542 58.024 56.400 0.137 0.000 0.804 47 E CB -0.023 29.720 29.700 0.071 0.000 0.740 47 E HN 0.324 nan 8.360 nan 0.000 0.454 48 E N -0.163 120.114 120.200 0.129 0.000 2.058 48 E HA -0.154 4.196 4.350 -0.000 0.000 0.194 48 E C 2.187 178.888 176.600 0.169 0.000 0.997 48 E CA 1.720 58.189 56.400 0.114 0.000 0.801 48 E CB -0.865 28.881 29.700 0.077 0.000 0.746 48 E HN 0.358 nan 8.360 nan 0.000 0.450 49 T N 0.797 115.463 114.554 0.186 0.000 2.555 49 T HA -0.227 4.123 4.350 -0.000 0.000 0.264 49 T C 1.489 176.287 174.700 0.164 0.000 1.083 49 T CA 1.759 63.959 62.100 0.168 0.000 1.179 49 T CB -0.808 68.164 68.868 0.173 0.000 0.863 49 T HN 0.380 nan 8.240 nan 0.000 0.412 50 W N 1.865 123.179 121.300 0.023 0.000 2.317 50 W HA -0.244 4.416 4.660 -0.000 0.000 0.318 50 W C 2.713 179.230 176.519 -0.004 0.000 1.227 50 W CA 1.792 59.138 57.345 0.002 0.000 1.269 50 W CB -0.743 28.716 29.460 -0.001 0.000 1.155 50 W HN 0.204 nan 8.180 nan 0.000 0.484 51 Q N 0.830 120.728 119.800 0.164 0.000 2.096 51 Q HA -0.254 4.086 4.340 -0.000 0.000 0.208 51 Q C 2.085 177.987 176.000 -0.163 0.000 0.993 51 Q CA 2.435 58.204 55.803 -0.058 0.000 0.862 51 Q CB -0.459 28.351 28.738 0.120 0.000 0.915 51 Q HN 0.037 nan 8.270 nan 0.000 0.416 52 K N 0.005 120.377 120.400 -0.047 0.000 2.097 52 K HA -0.020 4.300 4.320 -0.000 0.000 0.205 52 K C 2.117 178.649 176.600 -0.113 0.000 1.050 52 K CA 1.089 57.352 56.287 -0.040 0.000 0.938 52 K CB -0.446 32.087 32.500 0.056 0.000 0.718 52 K HN 0.387 nan 8.250 nan 0.000 0.442 53 I N 1.436 121.916 120.570 -0.150 0.000 2.335 53 I HA -0.286 3.884 4.170 -0.000 0.000 0.251 53 I C 2.033 178.005 176.117 -0.241 0.000 1.129 53 I CA 1.130 62.320 61.300 -0.183 0.000 1.402 53 I CB -0.240 37.647 38.000 -0.187 0.000 1.069 53 I HN 0.056 nan 8.210 nan 0.000 0.424 54 K N 0.930 121.122 120.400 -0.347 0.000 2.025 54 K HA -0.065 4.255 4.320 -0.000 0.000 0.207 54 K C 2.097 178.571 176.600 -0.210 0.000 1.049 54 K CA 1.276 57.353 56.287 -0.350 0.000 0.933 54 K CB -0.558 31.643 32.500 -0.499 0.000 0.714 54 K HN 0.367 nan 8.250 nan 0.000 0.438 55 L N 0.579 121.704 121.223 -0.164 0.000 1.994 55 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 55 L C 2.673 179.492 176.870 -0.084 0.000 1.071 55 L CA 1.426 56.205 54.840 -0.102 0.000 0.745 55 L CB -1.091 40.928 42.059 -0.068 0.000 0.892 55 L HN 0.083 nan 8.230 nan 0.000 0.431 56 A N 0.584 123.352 122.820 -0.088 0.000 1.915 56 A HA -0.300 4.020 4.320 -0.000 0.000 0.220 56 A C 2.569 180.119 177.584 -0.056 0.000 1.198 56 A CA 2.548 54.542 52.037 -0.072 0.000 0.647 56 A CB -0.892 18.050 19.000 -0.097 0.000 0.825 56 A HN 0.469 nan 8.150 nan 0.000 0.456 57 A N -0.527 122.244 122.820 -0.082 0.000 1.858 57 A HA -0.188 4.132 4.320 -0.000 0.000 0.216 57 A C 2.223 179.772 177.584 -0.059 0.000 1.190 57 A CA 1.601 53.596 52.037 -0.071 0.000 0.617 57 A CB -0.562 18.364 19.000 -0.124 0.000 0.827 57 A HN 0.562 nan 8.150 nan 0.000 0.443 58 R N -0.992 119.463 120.500 -0.075 0.000 2.127 58 R HA -0.093 4.247 4.340 -0.000 0.000 0.238 58 R C 1.931 178.211 176.300 -0.033 0.000 1.134 58 R CA 1.342 57.408 56.100 -0.057 0.000 0.975 58 R CB -0.618 29.642 30.300 -0.066 0.000 0.865 58 R HN 0.411 nan 8.270 nan 0.000 0.447 59 V N 1.129 121.026 119.914 -0.028 0.000 2.719 59 V HA -0.087 4.033 4.120 -0.000 0.000 0.252 59 V C 1.860 177.956 176.094 0.005 0.000 1.065 59 V CA 1.217 63.510 62.300 -0.012 0.000 1.086 59 V CB -0.031 31.785 31.823 -0.012 0.000 0.700 59 V HN 0.212 nan 8.190 nan 0.000 0.467 60 I N 0.413 120.989 120.570 0.011 0.000 2.617 60 I HA -0.043 4.127 4.170 -0.000 0.000 0.256 60 I C 2.570 178.701 176.117 0.023 0.000 1.167 60 I CA 1.108 62.429 61.300 0.035 0.000 1.469 60 I CB -0.635 37.404 38.000 0.066 0.000 1.098 60 I HN 0.301 nan 8.210 nan 0.000 0.436 61 A N 1.193 124.014 122.820 0.003 0.000 1.969 61 A HA -0.031 4.289 4.320 -0.000 0.000 0.218 61 A C 2.601 180.188 177.584 0.004 0.000 1.169 61 A CA 1.460 53.495 52.037 -0.004 0.000 0.635 61 A CB -0.644 18.344 19.000 -0.021 0.000 0.810 61 A HN 0.393 nan 8.150 nan 0.000 0.445 62 A N 0.295 123.118 122.820 0.005 0.000 1.948 62 A HA 0.084 4.404 4.320 -0.000 0.000 0.220 62 A C 1.482 179.078 177.584 0.021 0.000 1.177 62 A CA 1.245 53.287 52.037 0.009 0.000 0.636 62 A CB -1.796 17.208 19.000 0.007 0.000 0.815 62 A HN 1.314 nan 8.150 nan 0.000 0.449 63 V N -1.199 118.733 119.914 0.029 0.000 2.720 63 V HA 0.065 4.185 4.120 -0.000 0.000 0.307 63 V C 0.906 177.029 176.094 0.047 0.000 1.071 63 V CA 0.965 63.292 62.300 0.044 0.000 1.199 63 V CB 0.676 32.531 31.823 0.054 0.000 0.900 63 V HN 0.642 nan 8.190 nan 0.000 0.494 64 Q N 2.986 122.824 119.800 0.065 0.000 2.089 64 Q HA 0.046 4.386 4.340 -0.000 0.000 0.195 64 Q C 0.839 176.905 176.000 0.111 0.000 0.963 64 Q CA 1.225 57.072 55.803 0.074 0.000 0.834 64 Q CB 0.064 28.845 28.738 0.072 0.000 0.906 64 Q HN 0.980 nan 8.270 nan 0.000 0.452 65 H N -0.690 118.393 119.070 0.022 0.000 2.463 65 H HA 0.248 4.804 4.556 -0.000 0.000 0.332 65 H C -2.079 173.273 175.328 0.040 0.000 1.127 65 H CA -2.318 53.745 56.048 0.026 0.000 1.238 65 H CB 1.847 31.621 29.762 0.020 0.000 1.478 65 H HN 0.005 nan 8.280 nan 0.000 0.499 66 P HA -0.057 nan 4.420 nan 0.000 0.222 66 P C 0.378 177.683 177.300 0.009 0.000 1.153 66 P CA 1.047 64.101 63.100 -0.077 0.000 0.798 66 P CB 0.397 32.049 31.700 -0.081 0.000 0.796 67 E N -0.613 119.600 120.200 0.023 0.000 2.511 67 E HA -0.069 4.281 4.350 -0.000 0.000 0.196 67 E C 0.721 177.410 176.600 0.149 0.000 1.066 67 E CA 0.279 56.759 56.400 0.133 0.000 0.871 67 E CB -0.324 29.493 29.700 0.194 0.000 0.863 67 E HN 0.319 nan 8.360 nan 0.000 0.520 68 D N 0.567 121.062 120.400 0.158 0.000 2.328 68 D HA 0.013 4.653 4.640 -0.000 0.000 0.226 68 D C -0.290 176.064 176.300 0.090 0.000 1.066 68 D CA 0.331 54.400 54.000 0.115 0.000 0.861 68 D CB 0.710 41.582 40.800 0.119 0.000 0.912 68 D HN -0.052 nan 8.370 nan 0.000 0.521 69 V N 1.659 121.633 119.914 0.099 0.000 2.459 69 V HA 0.340 4.460 4.120 -0.000 0.000 0.295 69 V C -0.055 176.107 176.094 0.113 0.000 1.029 69 V CA -0.562 61.800 62.300 0.104 0.000 0.874 69 V CB 2.226 34.123 31.823 0.124 0.000 0.985 69 V HN -0.043 nan 8.190 nan 0.000 0.438 70 M N 5.427 125.091 119.600 0.106 0.000 2.181 70 M HA 0.574 5.054 4.480 -0.000 0.000 0.323 70 M C -1.311 175.061 176.300 0.121 0.000 1.004 70 M CA -0.497 54.867 55.300 0.106 0.000 0.941 70 M CB 1.595 34.248 32.600 0.088 0.000 1.579 70 M HN 0.448 nan 8.290 nan 0.000 0.427 71 V N 5.914 125.910 119.914 0.137 0.000 2.383 71 V HA 0.486 4.606 4.120 -0.000 0.000 0.275 71 V C -0.381 175.782 176.094 0.115 0.000 1.036 71 V CA -0.617 61.767 62.300 0.140 0.000 0.889 71 V CB 1.188 33.127 31.823 0.194 0.000 0.985 71 V HN 0.644 nan 8.190 nan 0.000 0.459 72 V N 4.120 124.110 119.914 0.127 0.000 2.680 72 V HA 0.704 4.824 4.120 -0.000 0.000 0.309 72 V C -0.337 175.833 176.094 0.126 0.000 1.052 72 V CA -0.430 61.952 62.300 0.137 0.000 0.908 72 V CB 1.994 33.950 31.823 0.221 0.000 1.001 72 V HN 1.045 nan 8.190 nan 0.000 0.431 73 C N 2.622 121.984 119.300 0.105 0.000 3.241 73 C HA 0.607 5.067 4.460 -0.000 0.000 0.348 73 C C 1.079 176.118 174.990 0.083 0.000 1.180 73 C CA 0.406 59.476 59.018 0.087 0.000 1.273 73 C CB 1.486 29.246 27.740 0.033 0.000 1.620 73 C HN 1.090 nan 8.230 nan 0.000 0.510 74 S N 2.798 118.550 115.700 0.087 0.000 2.748 74 S HA 0.305 4.775 4.470 -0.000 0.000 0.241 74 S C 0.640 175.270 174.600 0.051 0.000 1.064 74 S CA -0.222 58.027 58.200 0.081 0.000 0.892 74 S CB -0.446 62.820 63.200 0.110 0.000 0.810 74 S HN 0.860 nan 8.310 nan 0.000 0.555 75 R N 1.561 122.094 120.500 0.055 0.000 2.705 75 R HA 0.061 4.401 4.340 -0.000 0.000 0.264 75 R C 1.653 177.968 176.300 0.025 0.000 0.988 75 R CA 0.726 56.862 56.100 0.060 0.000 1.103 75 R CB 0.078 30.427 30.300 0.081 0.000 0.950 75 R HN 0.678 nan 8.270 nan 0.000 0.427 76 I N -1.110 119.461 120.570 0.001 0.000 2.546 76 I HA -0.196 3.974 4.170 -0.000 0.000 0.255 76 I C 1.092 176.952 176.117 -0.429 0.000 1.163 76 I CA 1.092 62.260 61.300 -0.221 0.000 1.457 76 I CB -0.310 37.492 38.000 -0.329 0.000 1.092 76 I HN 0.476 nan 8.210 nan 0.000 0.434 77 Y N 2.645 122.755 120.300 -0.317 0.000 2.109 77 Y HA 0.009 4.559 4.550 -0.000 0.000 0.285 77 Y C 2.834 178.658 175.900 -0.125 0.000 1.131 77 Y CA 1.808 59.769 58.100 -0.232 0.000 1.121 77 Y CB -1.128 37.263 38.460 -0.114 0.000 0.987 77 Y HN 0.187 nan 8.280 nan 0.000 0.495 78 G N -1.045 107.795 108.800 0.068 0.000 2.744 78 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.211 78 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.211 78 G C 1.495 176.329 174.900 -0.111 0.000 1.143 78 G CA 0.145 45.225 45.100 -0.032 0.000 0.788 78 G HN 0.213 nan 8.290 nan 0.000 0.534 79 Q N 0.372 120.125 119.800 -0.079 0.000 2.096 79 Q HA -0.124 4.216 4.340 -0.000 0.000 0.204 79 Q C 2.653 178.606 176.000 -0.079 0.000 0.982 79 Q CA 1.333 57.090 55.803 -0.078 0.000 0.850 79 Q CB -0.167 28.525 28.738 -0.076 0.000 0.901 79 Q HN 0.413 nan 8.270 nan 0.000 0.422 80 R N 0.602 121.067 120.500 -0.059 0.000 2.075 80 R HA -0.073 4.267 4.340 -0.000 0.000 0.230 80 R C 2.079 178.329 176.300 -0.082 0.000 1.140 80 R CA 2.031 58.115 56.100 -0.027 0.000 0.928 80 R CB -1.085 29.250 30.300 0.059 0.000 0.834 80 R HN 0.193 nan 8.270 nan 0.000 0.429 81 A N 0.546 123.336 122.820 -0.050 0.000 1.859 81 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 81 A C 2.446 179.917 177.584 -0.190 0.000 1.198 81 A CA 2.584 54.621 52.037 -0.000 0.000 0.629 81 A CB -1.490 17.563 19.000 0.089 0.000 0.830 81 A HN 0.560 nan 8.150 nan 0.000 0.446 82 A N -0.147 122.403 122.820 -0.451 0.000 1.927 82 A HA -0.204 4.116 4.320 -0.000 0.000 0.220 82 A C 2.132 179.674 177.584 -0.070 0.000 1.185 82 A CA 1.858 53.643 52.037 -0.421 0.000 0.639 82 A CB -0.789 18.010 19.000 -0.336 0.000 0.820 82 A HN 0.571 nan 8.150 nan 0.000 0.451 83 I N -0.760 119.761 120.570 -0.082 0.000 2.286 83 I HA -0.267 3.903 4.170 -0.000 0.000 0.248 83 I C 2.415 178.522 176.117 -0.016 0.000 1.115 83 I CA 1.400 62.682 61.300 -0.030 0.000 1.392 83 I CB -0.335 37.637 38.000 -0.047 0.000 1.065 83 I HN 0.256 nan 8.210 nan 0.000 0.418 84 K N 0.495 120.809 120.400 -0.143 0.000 2.025 84 K HA -0.159 4.161 4.320 -0.000 0.000 0.207 84 K C 2.131 178.821 176.600 0.150 0.000 1.049 84 K CA 1.391 57.553 56.287 -0.209 0.000 0.933 84 K CB -0.751 31.023 32.500 -1.210 0.000 0.714 84 K HN 0.178 nan 8.250 nan 0.000 0.438 85 F N 2.214 122.234 119.950 0.117 0.000 2.063 85 F HA -0.315 4.212 4.527 -0.000 0.000 0.298 85 F C 2.325 178.265 175.800 0.233 0.000 1.109 85 F CA 1.949 60.169 58.000 0.366 0.000 1.212 85 F CB -0.500 38.769 39.000 0.449 0.000 0.973 85 F HN 0.068 nan 8.300 nan 0.000 0.480 86 A N 0.192 123.266 122.820 0.423 0.000 1.917 86 A HA -0.144 4.176 4.320 -0.000 0.000 0.219 86 A C 2.479 180.121 177.584 0.097 0.000 1.182 86 A CA 1.982 54.171 52.037 0.253 0.000 0.633 86 A CB -1.861 17.248 19.000 0.180 0.000 0.819 86 A HN 0.572 nan 8.150 nan 0.000 0.448 87 G N -1.415 107.445 108.800 0.099 0.000 2.484 87 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.215 87 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.215 87 G C 1.396 176.203 174.900 -0.155 0.000 1.219 87 G CA 1.201 46.301 45.100 0.000 0.000 0.791 87 G HN 0.538 nan 8.290 nan 0.000 0.550 88 Y N 1.256 121.461 120.300 -0.157 0.000 2.333 88 Y HA -0.004 4.546 4.550 -0.000 0.000 0.290 88 Y C 3.114 178.655 175.900 -0.598 0.000 1.144 88 Y CA 1.443 59.402 58.100 -0.235 0.000 1.228 88 Y CB -0.503 37.992 38.460 0.058 0.000 0.985 88 Y HN 0.137 nan 8.280 nan 0.000 0.542 89 T N -1.727 112.583 114.554 -0.406 0.000 3.065 89 T HA -0.006 4.344 4.350 -0.000 0.000 0.252 89 T C -0.215 174.302 174.700 -0.306 0.000 1.099 89 T CA 0.471 62.327 62.100 -0.406 0.000 1.063 89 T CB -0.180 68.454 68.868 -0.389 0.000 0.948 89 T HN 0.389 nan 8.240 nan 0.000 0.506 90 H N -0.125 118.945 119.070 0.001 0.000 2.882 90 H HA -0.130 4.426 4.556 -0.000 0.000 0.314 90 H C 0.110 175.440 175.328 0.003 0.000 1.270 90 H CA 0.490 56.532 56.048 -0.011 0.000 1.165 90 H CB -2.770 26.965 29.762 -0.045 0.000 1.436 90 H HN 0.620 nan 8.280 nan 0.000 0.431 91 C N -1.159 118.202 119.300 0.103 0.000 2.614 91 C HA 0.694 5.154 4.460 -0.000 0.000 0.320 91 C C 0.731 175.790 174.990 0.116 0.000 1.200 91 C CA -1.435 57.654 59.018 0.119 0.000 1.700 91 C CB 2.128 29.965 27.740 0.162 0.000 2.275 91 C HN 0.318 nan 8.230 nan 0.000 0.492 92 K N 1.413 121.872 120.400 0.099 0.000 2.270 92 K HA 0.568 4.888 4.320 -0.000 0.000 0.276 92 K C 0.055 176.698 176.600 0.072 0.000 1.023 92 K CA 0.494 56.825 56.287 0.073 0.000 0.955 92 K CB 1.006 33.536 32.500 0.050 0.000 0.975 92 K HN 0.838 nan 8.250 nan 0.000 0.471 93 S N 1.060 116.788 115.700 0.047 0.000 2.567 93 S HA 0.433 4.903 4.470 -0.000 0.000 0.270 93 S C -1.478 173.119 174.600 -0.005 0.000 1.152 93 S CA -0.742 57.477 58.200 0.032 0.000 0.835 93 S CB 1.806 65.042 63.200 0.060 0.000 1.115 93 S HN 0.485 nan 8.310 nan 0.000 0.459 94 T N 2.316 116.851 114.554 -0.032 0.000 2.876 94 T HA 0.436 4.786 4.350 -0.000 0.000 0.289 94 T C 0.708 175.382 174.700 -0.043 0.000 1.014 94 T CA -0.594 61.474 62.100 -0.054 0.000 0.986 94 T CB 1.758 70.561 68.868 -0.107 0.000 1.021 94 T HN 0.468 nan 8.240 nan 0.000 0.458 95 S N 1.618 117.296 115.700 -0.036 0.000 2.406 95 S HA 0.005 4.475 4.470 -0.000 0.000 0.224 95 S C 1.336 175.919 174.600 -0.028 0.000 1.030 95 S CA 0.237 58.420 58.200 -0.027 0.000 0.958 95 S CB -0.086 63.102 63.200 -0.021 0.000 0.811 95 S HN 0.944 nan 8.310 nan 0.000 0.489 96 S N 2.820 118.495 115.700 -0.041 0.000 2.931 96 S HA -0.042 4.428 4.470 -0.000 0.000 0.342 96 S C 1.342 175.928 174.600 -0.024 0.000 1.220 96 S CA 0.214 58.391 58.200 -0.038 0.000 1.045 96 S CB 0.442 63.605 63.200 -0.062 0.000 0.758 96 S HN 0.470 nan 8.310 nan 0.000 0.508 97 S N 4.257 119.956 115.700 -0.002 0.000 2.359 97 S HA -0.159 4.311 4.470 -0.000 0.000 0.222 97 S C 1.076 175.704 174.600 0.047 0.000 1.038 97 S CA 0.532 58.745 58.200 0.022 0.000 1.051 97 S CB -0.548 62.668 63.200 0.026 0.000 0.944 97 S HN 0.812 nan 8.310 nan 0.000 0.433 98 R N 0.084 120.610 120.500 0.042 0.000 2.590 98 R HA 0.056 4.396 4.340 -0.000 0.000 0.274 98 R C 0.704 177.043 176.300 0.065 0.000 1.061 98 R CA -0.032 56.116 56.100 0.080 0.000 1.081 98 R CB 0.204 30.543 30.300 0.065 0.000 0.984 98 R HN 0.622 nan 8.270 nan 0.000 0.448 99 W N 2.507 123.807 121.300 -0.001 0.000 2.402 99 W HA -0.127 4.533 4.660 -0.000 0.000 0.286 99 W C 0.029 176.532 176.519 -0.025 0.000 1.221 99 W CA 1.488 58.821 57.345 -0.020 0.000 1.257 99 W CB 0.445 29.876 29.460 -0.049 0.000 1.120 99 W HN 0.678 nan 8.180 nan 0.000 0.551 100 T N 0.753 115.395 114.554 0.147 0.000 3.245 100 T HA -0.148 4.202 4.350 -0.000 0.000 0.434 100 T C -2.415 172.433 174.700 0.246 0.000 0.770 100 T CA 0.149 62.287 62.100 0.062 0.000 2.278 100 T CB -1.873 66.920 68.868 -0.126 0.000 1.692 100 T HN 0.098 nan 8.240 nan 0.000 0.677 101 P HA 0.269 nan 4.420 nan 0.000 0.253 101 P C 1.148 178.552 177.300 0.174 0.000 1.170 101 P CA 1.315 64.574 63.100 0.265 0.000 0.806 101 P CB 0.126 31.872 31.700 0.077 0.000 0.775 102 G N 2.633 111.596 108.800 0.273 0.000 2.485 102 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.181 102 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.181 102 G C 1.126 176.162 174.900 0.226 0.000 0.999 102 G CA 0.187 45.368 45.100 0.135 0.000 0.721 102 G HN 0.382 nan 8.290 nan 0.000 0.486 103 T N 1.002 115.727 114.554 0.285 0.000 2.760 103 T HA -0.064 4.286 4.350 -0.000 0.000 0.269 103 T C 2.170 177.052 174.700 0.303 0.000 1.047 103 T CA 1.736 63.896 62.100 0.100 0.000 1.139 103 T CB -0.153 68.314 68.868 -0.668 0.000 0.855 103 T HN 0.386 nan 8.240 nan 0.000 0.471 104 L N -0.611 120.872 121.223 0.433 0.000 2.642 104 L HA 0.126 4.466 4.340 -0.000 0.000 0.233 104 L C 2.571 179.645 176.870 0.340 0.000 1.077 104 L CA 0.456 55.485 54.840 0.315 0.000 0.879 104 L CB -0.182 42.050 42.059 0.289 0.000 1.151 104 L HN 0.199 nan 8.230 nan 0.000 0.495 105 T N -1.459 113.235 114.554 0.234 0.000 2.814 105 T HA -0.057 4.293 4.350 -0.000 0.000 0.254 105 T C 1.059 175.845 174.700 0.144 0.000 1.037 105 T CA 0.367 62.544 62.100 0.129 0.000 1.143 105 T CB -0.241 68.581 68.868 -0.077 0.000 0.866 105 T HN 0.085 nan 8.240 nan 0.000 0.431 106 N N 1.799 120.518 118.700 0.033 0.000 2.406 106 N HA 0.031 4.771 4.740 -0.000 0.000 0.251 106 N C -0.839 174.309 175.510 -0.602 0.000 1.069 106 N CA -0.467 52.432 53.050 -0.251 0.000 0.947 106 N CB 0.528 38.880 38.487 -0.225 0.000 1.111 106 N HN 0.505 nan 8.380 nan 0.000 0.497 107 Y N 2.476 122.319 120.300 -0.761 0.000 3.040 107 Y HA 0.313 4.863 4.550 -0.000 0.000 0.392 107 Y C 0.306 175.794 175.900 -0.687 0.000 1.105 107 Y CA -0.310 56.928 58.100 -1.436 0.000 1.950 107 Y CB -0.056 37.938 38.460 -0.777 0.000 2.014 107 Y HN 0.519 nan 8.280 nan 0.000 0.433 108 Q N -0.509 118.958 119.800 -0.556 0.000 1.870 108 Q HA 0.104 4.444 4.340 -0.000 0.000 0.182 108 Q C -0.275 175.632 176.000 -0.155 0.000 0.779 108 Q CA -0.061 55.581 55.803 -0.268 0.000 0.912 108 Q CB 0.892 29.451 28.738 -0.297 0.000 1.234 108 Q HN 0.485 nan 8.270 nan 0.000 0.404 109 T N 0.857 115.339 114.554 -0.120 0.000 2.868 109 T HA 0.087 4.437 4.350 -0.000 0.000 0.292 109 T C 0.941 175.652 174.700 0.019 0.000 1.028 109 T CA -0.248 61.839 62.100 -0.022 0.000 1.059 109 T CB 0.998 69.897 68.868 0.051 0.000 0.991 109 T HN 0.053 nan 8.240 nan 0.000 0.531 110 L N 1.075 122.296 121.223 -0.003 0.000 2.240 110 L HA 0.188 4.528 4.340 -0.000 0.000 0.211 110 L C 1.662 178.535 176.870 0.006 0.000 1.106 110 L CA 1.736 56.577 54.840 0.000 0.000 0.793 110 L CB -0.338 41.710 42.059 -0.018 0.000 0.927 110 L HN 0.500 nan 8.230 nan 0.000 0.446 111 K N -1.656 118.736 120.400 -0.013 0.000 2.440 111 K HA 0.061 4.381 4.320 -0.000 0.000 0.206 111 K C -0.446 176.146 176.600 -0.012 0.000 1.025 111 K CA -0.505 55.753 56.287 -0.049 0.000 1.135 111 K CB 0.198 32.612 32.500 -0.143 0.000 0.856 111 K HN 0.006 nan 8.250 nan 0.000 0.502 112 Y N 2.387 122.645 120.300 -0.069 0.000 2.890 112 Y HA -0.149 4.401 4.550 0.000 0.000 0.341 112 Y C 0.091 175.981 175.900 -0.017 0.000 1.269 112 Y CA 0.575 58.656 58.100 -0.032 0.000 1.517 112 Y CB 0.348 38.816 38.460 0.013 0.000 1.314 112 Y HN 0.116 nan 8.280 nan 0.000 0.622 113 E N 2.162 121.970 120.200 -0.653 0.000 2.401 113 E HA 0.328 4.678 4.350 -0.000 0.000 0.280 113 E C -1.781 174.490 176.600 -0.548 0.000 1.039 113 E CA -0.615 55.501 56.400 -0.473 0.000 0.814 113 E CB 1.347 30.923 29.700 -0.205 0.000 1.275 113 E HN 0.635 nan 8.360 nan 0.000 0.448 114 E N 2.391 122.406 120.200 -0.309 0.000 3.909 114 E HA 0.224 4.574 4.350 -0.000 0.000 0.236 114 E C -2.352 174.212 176.600 -0.060 0.000 1.222 114 E CA -1.333 54.958 56.400 -0.180 0.000 1.205 114 E CB 1.027 30.628 29.700 -0.166 0.000 1.249 114 E HN 0.301 nan 8.360 nan 0.000 0.411 115 P HA 0.070 nan 4.420 nan 0.000 0.271 115 P C 0.413 177.733 177.300 0.034 0.000 1.233 115 P CA -0.347 62.767 63.100 0.022 0.000 0.789 115 P CB 1.434 33.160 31.700 0.043 0.000 0.951 116 R N -0.118 120.410 120.500 0.046 0.000 2.308 116 R HA 0.273 4.613 4.340 -0.000 0.000 0.202 116 R C -0.219 176.108 176.300 0.046 0.000 0.898 116 R CA 0.117 56.243 56.100 0.043 0.000 1.046 116 R CB 0.154 30.481 30.300 0.044 0.000 1.026 116 R HN 0.344 nan 8.270 nan 0.000 0.512 117 V N 1.382 121.329 119.914 0.054 0.000 2.851 117 V HA 0.325 4.445 4.120 -0.000 0.000 0.307 117 V C -1.319 174.812 176.094 0.062 0.000 1.129 117 V CA -1.137 61.194 62.300 0.052 0.000 0.932 117 V CB 2.519 34.372 31.823 0.050 0.000 1.024 117 V HN -0.094 nan 8.190 nan 0.000 0.426 118 L N 5.219 126.476 121.223 0.057 0.000 2.365 118 L HA 0.804 5.144 4.340 -0.000 0.000 0.273 118 L C -1.213 175.685 176.870 0.046 0.000 1.000 118 L CA -0.247 54.633 54.840 0.067 0.000 0.819 118 L CB 1.590 43.696 42.059 0.078 0.000 1.284 118 L HN 0.542 nan 8.230 nan 0.000 0.418 119 I N 5.822 126.423 120.570 0.052 0.000 2.410 119 I HA 0.539 4.709 4.170 -0.000 0.000 0.286 119 I C -0.352 175.794 176.117 0.049 0.000 1.009 119 I CA -0.504 60.803 61.300 0.012 0.000 1.111 119 I CB 1.880 39.857 38.000 -0.039 0.000 1.262 119 I HN 0.438 nan 8.210 nan 0.000 0.443 120 V N 2.031 121.966 119.914 0.035 0.000 2.815 120 V HA 0.647 4.767 4.120 -0.000 0.000 0.314 120 V C 0.634 176.766 176.094 0.064 0.000 1.064 120 V CA -0.317 62.026 62.300 0.071 0.000 0.952 120 V CB 1.567 33.426 31.823 0.059 0.000 1.020 120 V HN 0.753 nan 8.190 nan 0.000 0.439 121 T N 0.400 115.020 114.554 0.110 0.000 3.009 121 T HA 0.140 4.490 4.350 -0.000 0.000 0.258 121 T C 0.296 175.032 174.700 0.059 0.000 1.063 121 T CA 1.152 63.326 62.100 0.123 0.000 1.139 121 T CB -0.186 68.784 68.868 0.169 0.000 0.890 121 T HN 0.864 nan 8.240 nan 0.000 0.471 122 D N 0.250 120.680 120.400 0.050 0.000 2.964 122 D HA 0.280 4.920 4.640 -0.000 0.000 0.234 122 D C -2.558 173.762 176.300 0.033 0.000 1.223 122 D CA -2.122 51.894 54.000 0.027 0.000 0.889 122 D CB 2.662 43.477 40.800 0.025 0.000 1.609 122 D HN -0.220 nan 8.370 nan 0.000 0.523 123 P HA 0.137 nan 4.420 nan 0.000 0.233 123 P C 1.035 178.370 177.300 0.060 0.000 1.167 123 P CA 0.626 63.741 63.100 0.026 0.000 0.770 123 P CB 0.686 32.385 31.700 -0.001 0.000 0.837 124 R N -0.879 119.643 120.500 0.037 0.000 2.024 124 R HA 0.087 4.427 4.340 -0.000 0.000 0.216 124 R C 2.304 178.647 176.300 0.070 0.000 1.259 124 R CA 1.202 57.310 56.100 0.013 0.000 1.001 124 R CB -1.105 29.169 30.300 -0.043 0.000 0.881 124 R HN 0.037 nan 8.270 nan 0.000 0.459 125 S N 1.653 117.386 115.700 0.056 0.000 2.381 125 S HA -0.163 4.307 4.470 -0.000 0.000 0.230 125 S C 0.835 175.560 174.600 0.208 0.000 1.052 125 S CA 1.814 60.072 58.200 0.096 0.000 1.068 125 S CB -0.306 62.935 63.200 0.068 0.000 0.918 125 S HN 0.366 nan 8.310 nan 0.000 0.448 126 D N 1.004 121.510 120.400 0.177 0.000 2.491 126 D HA 0.175 4.815 4.640 -0.000 0.000 0.228 126 D C 1.086 177.405 176.300 0.031 0.000 1.183 126 D CA -0.163 53.916 54.000 0.131 0.000 0.827 126 D CB -0.139 40.725 40.800 0.106 0.000 0.989 126 D HN 0.494 nan 8.370 nan 0.000 0.494 127 F N 1.793 121.682 119.950 -0.101 0.000 2.192 127 F HA -0.249 4.278 4.527 -0.000 0.000 0.301 127 F C 2.207 177.876 175.800 -0.220 0.000 1.079 127 F CA 1.098 59.017 58.000 -0.135 0.000 1.303 127 F CB -0.777 38.159 39.000 -0.106 0.000 1.024 127 F HN -0.121 nan 8.300 nan 0.000 0.494 128 Q N 1.715 120.542 119.800 -1.622 0.000 2.050 128 Q HA -0.096 4.244 4.340 -0.000 0.000 0.202 128 Q C 2.313 177.599 176.000 -1.190 0.000 0.980 128 Q CA 2.428 57.324 55.803 -1.513 0.000 0.840 128 Q CB -1.106 27.005 28.738 -1.044 0.000 0.898 128 Q HN 0.513 nan 8.270 nan 0.000 0.424 129 A N 0.663 122.767 122.820 -1.193 0.000 1.859 129 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 129 A C 2.234 179.447 177.584 -0.618 0.000 1.198 129 A CA 1.922 53.208 52.037 -1.252 0.000 0.629 129 A CB -1.036 17.681 19.000 -0.472 0.000 0.830 129 A HN 0.503 nan 8.150 nan 0.000 0.446 130 I N -0.574 119.779 120.570 -0.362 0.000 2.335 130 I HA -0.290 3.880 4.170 -0.000 0.000 0.251 130 I C 2.506 178.492 176.117 -0.218 0.000 1.129 130 I CA 1.895 63.085 61.300 -0.184 0.000 1.402 130 I CB -0.380 37.560 38.000 -0.099 0.000 1.069 130 I HN 0.397 nan 8.210 nan 0.000 0.424 131 K N 1.253 121.431 120.400 -0.370 0.000 2.063 131 K HA -0.209 4.111 4.320 -0.000 0.000 0.208 131 K C 1.966 178.484 176.600 -0.135 0.000 1.048 131 K CA 1.597 57.694 56.287 -0.317 0.000 0.928 131 K CB 0.039 32.281 32.500 -0.431 0.000 0.713 131 K HN 0.374 nan 8.250 nan 0.000 0.442 132 E N -0.426 119.582 120.200 -0.319 0.000 2.158 132 E HA -0.085 4.265 4.350 -0.000 0.000 0.191 132 E C 1.925 178.556 176.600 0.053 0.000 0.982 132 E CA 0.569 56.837 56.400 -0.220 0.000 0.823 132 E CB 0.014 29.455 29.700 -0.432 0.000 0.766 132 E HN 0.390 nan 8.360 nan 0.000 0.468 133 A N 1.774 124.594 122.820 0.001 0.000 1.958 133 A HA -0.264 4.056 4.320 -0.000 0.000 0.221 133 A C 2.318 180.010 177.584 0.181 0.000 1.178 133 A CA 2.094 54.186 52.037 0.092 0.000 0.642 133 A CB -0.788 18.251 19.000 0.065 0.000 0.816 133 A HN 0.349 nan 8.150 nan 0.000 0.453 134 S N -1.734 114.117 115.700 0.251 0.000 2.469 134 S HA -0.163 4.307 4.470 -0.000 0.000 0.238 134 S C 1.610 176.334 174.600 0.207 0.000 0.998 134 S CA 1.433 59.827 58.200 0.324 0.000 0.957 134 S CB -0.667 62.742 63.200 0.349 0.000 0.764 134 S HN 0.598 nan 8.310 nan 0.000 0.514 135 Y N 1.004 121.345 120.300 0.068 0.000 2.503 135 Y HA 0.345 4.895 4.550 -0.000 0.000 0.278 135 Y C 1.881 177.822 175.900 0.068 0.000 1.111 135 Y CA -0.177 57.960 58.100 0.063 0.000 1.270 135 Y CB 0.150 38.639 38.460 0.047 0.000 1.063 135 Y HN 0.209 nan 8.280 nan 0.000 0.548 136 V N -0.174 119.877 119.914 0.229 0.000 3.342 136 V HA 0.110 4.230 4.120 -0.000 0.000 0.322 136 V C 0.137 176.293 176.094 0.103 0.000 1.370 136 V CA -0.014 62.380 62.300 0.156 0.000 1.170 136 V CB -1.026 30.885 31.823 0.146 0.000 1.101 136 V HN 0.455 nan 8.190 nan 0.000 0.442 137 N N 0.550 119.302 118.700 0.087 0.000 2.741 137 N HA -0.208 4.532 4.740 -0.000 0.000 0.250 137 N C -0.125 175.413 175.510 0.048 0.000 1.115 137 N CA 1.015 54.096 53.050 0.051 0.000 0.724 137 N CB -0.834 37.676 38.487 0.039 0.000 1.090 137 N HN 0.693 nan 8.380 nan 0.000 0.558 138 I N 1.452 122.061 120.570 0.065 0.000 2.321 138 I HA 0.335 4.505 4.170 -0.000 0.000 0.291 138 I C -1.966 174.182 176.117 0.052 0.000 0.998 138 I CA -1.698 59.637 61.300 0.057 0.000 1.227 138 I CB 1.517 39.559 38.000 0.070 0.000 1.368 138 I HN -0.163 nan 8.210 nan 0.000 0.466 139 P HA 0.222 nan 4.420 nan 0.000 0.276 139 P C -1.204 176.115 177.300 0.030 0.000 1.244 139 P CA -0.181 62.934 63.100 0.024 0.000 0.801 139 P CB 1.743 33.450 31.700 0.010 0.000 1.006 140 V N 2.126 122.055 119.914 0.024 0.000 2.769 140 V HA 0.522 4.642 4.120 -0.000 0.000 0.312 140 V C 0.294 176.387 176.094 -0.002 0.000 1.061 140 V CA -0.751 61.561 62.300 0.020 0.000 0.931 140 V CB 1.802 33.643 31.823 0.031 0.000 1.010 140 V HN 0.375 nan 8.190 nan 0.000 0.433 141 I N 2.495 123.056 120.570 -0.015 0.000 2.498 141 I HA 0.887 5.057 4.170 -0.000 0.000 0.290 141 I C -0.034 176.046 176.117 -0.061 0.000 1.032 141 I CA -0.565 60.708 61.300 -0.045 0.000 1.073 141 I CB 1.962 39.926 38.000 -0.059 0.000 1.251 141 I HN 0.810 nan 8.210 nan 0.000 0.426 142 A N 6.069 128.844 122.820 -0.076 0.000 2.587 142 A HA 0.769 5.089 4.320 -0.000 0.000 0.293 142 A C -1.191 176.334 177.584 -0.097 0.000 1.087 142 A CA -0.624 51.367 52.037 -0.077 0.000 0.692 142 A CB 1.457 20.432 19.000 -0.042 0.000 1.291 142 A HN 0.664 nan 8.150 nan 0.000 0.407 143 L N 1.257 122.427 121.223 -0.088 0.000 2.342 143 L HA 0.310 4.650 4.340 -0.000 0.000 0.285 143 L C -0.695 176.139 176.870 -0.061 0.000 1.095 143 L CA -0.301 54.492 54.840 -0.079 0.000 0.843 143 L CB -0.110 41.916 42.059 -0.054 0.000 1.201 143 L HN 0.659 nan 8.230 nan 0.000 0.445 144 C N 1.536 120.786 119.300 -0.084 0.000 2.351 144 C HA 0.520 4.980 4.460 -0.000 0.000 0.326 144 C C 0.377 175.320 174.990 -0.078 0.000 1.272 144 C CA -1.025 57.939 59.018 -0.091 0.000 1.650 144 C CB 1.079 28.733 27.740 -0.144 0.000 2.257 144 C HN 0.698 nan 8.230 nan 0.000 0.505 145 D N 0.661 121.023 120.400 -0.062 0.000 2.539 145 D HA 0.295 4.935 4.640 -0.000 0.000 0.280 145 D C 1.524 177.793 176.300 -0.052 0.000 1.208 145 D CA -0.059 53.912 54.000 -0.049 0.000 1.088 145 D CB 1.055 41.826 40.800 -0.049 0.000 1.149 145 D HN 0.591 nan 8.370 nan 0.000 0.596 146 S N -0.904 114.772 115.700 -0.041 0.000 2.442 146 S HA -0.113 4.357 4.470 -0.000 0.000 0.236 146 S C 0.031 174.597 174.600 -0.057 0.000 1.007 146 S CA 0.745 58.915 58.200 -0.049 0.000 0.965 146 S CB -0.467 62.708 63.200 -0.042 0.000 0.773 146 S HN 0.522 nan 8.310 nan 0.000 0.504 147 D N 0.994 121.365 120.400 -0.049 0.000 2.469 147 D HA 0.555 5.195 4.640 -0.000 0.000 0.251 147 D C -1.060 175.210 176.300 -0.049 0.000 1.173 147 D CA -0.649 53.323 54.000 -0.047 0.000 0.882 147 D CB 1.017 41.793 40.800 -0.040 0.000 1.129 147 D HN 0.213 nan 8.370 nan 0.000 0.549 148 S N 0.868 116.539 115.700 -0.048 0.000 2.596 148 S HA 0.352 4.822 4.470 -0.000 0.000 0.305 148 S C -3.198 171.381 174.600 -0.035 0.000 1.086 148 S CA -1.247 56.928 58.200 -0.043 0.000 0.909 148 S CB 1.183 64.354 63.200 -0.048 0.000 1.106 148 S HN 0.093 nan 8.310 nan 0.000 0.450 149 P HA 0.060 nan 4.420 nan 0.000 0.231 149 P C 0.597 177.898 177.300 0.002 0.000 1.210 149 P CA 0.119 63.217 63.100 -0.003 0.000 1.332 149 P CB -0.204 31.502 31.700 0.010 0.000 1.594 150 L N 0.963 122.178 121.223 -0.014 0.000 2.642 150 L HA -0.057 4.283 4.340 -0.000 0.000 0.236 150 L C 1.078 177.960 176.870 0.019 0.000 1.169 150 L CA -0.036 54.789 54.840 -0.025 0.000 0.851 150 L CB -0.227 41.800 42.059 -0.052 0.000 0.968 150 L HN 0.250 nan 8.230 nan 0.000 0.453 151 A N -1.625 121.233 122.820 0.064 0.000 2.371 151 A HA 0.180 4.500 4.320 -0.000 0.000 0.257 151 A C -0.005 177.738 177.584 0.265 0.000 1.089 151 A CA -0.274 51.858 52.037 0.159 0.000 0.794 151 A CB -0.094 19.025 19.000 0.198 0.000 1.029 151 A HN 0.403 nan 8.150 nan 0.000 0.488 152 Y N -1.075 119.209 120.300 -0.026 0.000 3.491 152 Y HA -0.156 4.394 4.550 -0.000 0.000 0.215 152 Y C -0.049 175.834 175.900 -0.028 0.000 1.219 152 Y CA 0.826 58.910 58.100 -0.027 0.000 1.485 152 Y CB -2.179 36.264 38.460 -0.028 0.000 1.450 152 Y HN 0.416 nan 8.280 nan 0.000 0.603 153 V N 0.494 120.453 119.914 0.075 0.000 2.569 153 V HA 0.269 4.389 4.120 -0.000 0.000 0.301 153 V C 0.485 176.574 176.094 -0.009 0.000 1.044 153 V CA -0.994 61.321 62.300 0.024 0.000 0.874 153 V CB 2.049 33.872 31.823 0.001 0.000 1.002 153 V HN 0.176 nan 8.190 nan 0.000 0.424 154 D N 2.448 122.840 120.400 -0.012 0.000 2.277 154 D HA 0.080 4.720 4.640 -0.000 0.000 0.209 154 D C 0.361 176.652 176.300 -0.015 0.000 0.970 154 D CA 0.990 54.979 54.000 -0.017 0.000 0.874 154 D CB 1.273 42.063 40.800 -0.016 0.000 0.982 154 D HN 0.331 nan 8.370 nan 0.000 0.504 155 V N 2.468 122.368 119.914 -0.024 0.000 2.407 155 V HA 0.220 4.340 4.120 -0.000 0.000 0.291 155 V C -0.033 176.029 176.094 -0.054 0.000 1.018 155 V CA -0.722 61.562 62.300 -0.027 0.000 0.842 155 V CB 2.223 34.028 31.823 -0.030 0.000 0.996 155 V HN -0.190 nan 8.190 nan 0.000 0.426 156 V N 6.535 126.412 119.914 -0.062 0.000 2.439 156 V HA 0.484 4.604 4.120 -0.000 0.000 0.282 156 V C 0.074 176.122 176.094 -0.077 0.000 1.039 156 V CA -0.307 61.905 62.300 -0.147 0.000 0.913 156 V CB 1.707 33.289 31.823 -0.402 0.000 0.983 156 V HN 0.716 nan 8.190 nan 0.000 0.460 157 I N 6.697 127.211 120.570 -0.094 0.000 2.697 157 I HA 0.264 4.434 4.170 -0.000 0.000 0.279 157 I C -2.271 173.824 176.117 -0.036 0.000 1.171 157 I CA -1.710 59.563 61.300 -0.045 0.000 1.135 157 I CB 1.750 39.697 38.000 -0.089 0.000 1.445 157 I HN 0.451 nan 8.210 nan 0.000 0.541 158 P HA 0.021 nan 4.420 nan 0.000 0.261 158 P C -0.381 176.952 177.300 0.056 0.000 1.203 158 P CA 0.362 63.472 63.100 0.018 0.000 0.767 158 P CB 0.521 32.304 31.700 0.139 0.000 0.785 159 C N 1.419 120.733 119.300 0.023 0.000 3.284 159 C HA 0.421 4.881 4.460 -0.000 0.000 0.348 159 C C -0.265 174.729 174.990 0.007 0.000 1.448 159 C CA -1.091 57.950 59.018 0.039 0.000 1.223 159 C CB 1.103 28.867 27.740 0.039 0.000 1.588 159 C HN 0.580 nan 8.230 nan 0.000 0.451 160 N N 1.673 120.375 118.700 0.005 0.000 2.602 160 N HA 0.166 4.906 4.740 -0.000 0.000 0.238 160 N C -0.134 175.357 175.510 -0.031 0.000 1.084 160 N CA -0.036 52.995 53.050 -0.032 0.000 0.952 160 N CB 0.228 38.682 38.487 -0.054 0.000 1.244 160 N HN 0.749 nan 8.380 nan 0.000 0.512 161 N N 2.963 121.641 118.700 -0.038 0.000 2.878 161 N HA 0.055 4.795 4.740 -0.000 0.000 0.282 161 N C 0.429 175.885 175.510 -0.090 0.000 1.284 161 N CA -0.233 52.798 53.050 -0.030 0.000 1.053 161 N CB 0.356 38.833 38.487 -0.017 0.000 1.382 161 N HN 0.444 nan 8.380 nan 0.000 0.529 162 R N -0.294 120.127 120.500 -0.132 0.000 2.207 162 R HA 0.257 4.597 4.340 -0.000 0.000 0.180 162 R C -0.027 176.051 176.300 -0.370 0.000 1.445 162 R CA 0.138 56.081 56.100 -0.261 0.000 1.217 162 R CB -0.522 29.657 30.300 -0.203 0.000 1.135 162 R HN 0.174 nan 8.270 nan 0.000 0.481 163 S N 1.666 117.259 115.700 -0.179 0.000 2.510 163 S HA 0.064 4.534 4.470 -0.000 0.000 0.279 163 S C 1.006 175.637 174.600 0.052 0.000 1.284 163 S CA -0.067 58.106 58.200 -0.045 0.000 1.059 163 S CB 1.486 64.685 63.200 -0.001 0.000 0.901 163 S HN 0.223 nan 8.310 nan 0.000 0.491 164 T N 3.565 118.276 114.554 0.261 0.000 2.737 164 T HA -0.168 4.182 4.350 -0.000 0.000 0.269 164 T C 1.600 176.160 174.700 -0.234 0.000 1.040 164 T CA 1.615 63.765 62.100 0.084 0.000 1.142 164 T CB -0.319 68.565 68.868 0.028 0.000 0.861 164 T HN 0.599 nan 8.240 nan 0.000 0.456 165 E N 0.960 120.977 120.200 -0.306 0.000 2.108 165 E HA -0.145 4.205 4.350 -0.000 0.000 0.203 165 E C 2.413 178.965 176.600 -0.079 0.000 1.022 165 E CA 1.512 57.727 56.400 -0.308 0.000 0.823 165 E CB -0.637 29.085 29.700 0.036 0.000 0.744 165 E HN 0.387 nan 8.360 nan 0.000 0.456 166 S N -0.637 115.058 115.700 -0.007 0.000 2.329 166 S HA -0.078 4.392 4.470 -0.000 0.000 0.215 166 S C 1.904 176.549 174.600 0.075 0.000 1.031 166 S CA 0.980 59.210 58.200 0.050 0.000 0.985 166 S CB -0.390 62.830 63.200 0.033 0.000 0.917 166 S HN 0.202 nan 8.310 nan 0.000 0.441 167 I N 1.977 122.594 120.570 0.078 0.000 2.065 167 I HA -0.301 3.869 4.170 -0.000 0.000 0.236 167 I C 2.808 179.092 176.117 0.278 0.000 1.028 167 I CA 1.933 63.335 61.300 0.170 0.000 1.299 167 I CB -0.933 37.170 38.000 0.172 0.000 1.015 167 I HN 0.501 nan 8.210 nan 0.000 0.396 168 S N 0.799 116.621 115.700 0.202 0.000 2.380 168 S HA -0.330 4.140 4.470 -0.000 0.000 0.229 168 S C 2.044 176.788 174.600 0.241 0.000 1.043 168 S CA 1.942 60.311 58.200 0.281 0.000 1.038 168 S CB -0.849 62.464 63.200 0.189 0.000 0.872 168 S HN 0.484 nan 8.310 nan 0.000 0.456 169 M N 0.840 120.540 119.600 0.167 0.000 2.213 169 M HA 0.041 4.521 4.480 -0.000 0.000 0.263 169 M C 1.952 178.428 176.300 0.294 0.000 1.062 169 M CA 1.461 56.903 55.300 0.236 0.000 1.105 169 M CB -0.279 32.451 32.600 0.216 0.000 1.385 169 M HN 0.346 nan 8.290 nan 0.000 0.417 170 I N -0.985 119.704 120.570 0.197 0.000 2.353 170 I HA -0.290 3.880 4.170 -0.000 0.000 0.248 170 I C 1.913 178.062 176.117 0.054 0.000 1.119 170 I CA 1.260 62.615 61.300 0.093 0.000 1.417 170 I CB -0.546 37.457 38.000 0.006 0.000 1.078 170 I HN 0.257 nan 8.210 nan 0.000 0.421 171 Y N -0.046 120.321 120.300 0.111 0.000 2.145 171 Y HA -0.310 4.240 4.550 -0.000 0.000 0.286 171 Y C 2.404 178.516 175.900 0.354 0.000 1.145 171 Y CA 2.242 60.462 58.100 0.199 0.000 1.148 171 Y CB -0.607 38.032 38.460 0.297 0.000 0.981 171 Y HN 0.271 nan 8.280 nan 0.000 0.507 172 W N 0.446 121.733 121.300 -0.023 0.000 2.329 172 W HA -0.334 4.326 4.660 -0.000 0.000 0.324 172 W C 2.421 178.807 176.519 -0.222 0.000 1.222 172 W CA 2.133 59.237 57.345 -0.402 0.000 1.270 172 W CB -0.907 28.179 29.460 -0.622 0.000 1.167 172 W HN 0.053 nan 8.180 nan 0.000 0.467 173 M N 0.024 119.454 119.600 -0.284 0.000 2.146 173 M HA -0.302 4.178 4.480 -0.000 0.000 0.256 173 M C 1.986 178.053 176.300 -0.390 0.000 1.075 173 M CA 2.256 57.236 55.300 -0.532 0.000 1.082 173 M CB -0.529 31.965 32.600 -0.176 0.000 1.355 173 M HN 0.174 nan 8.290 nan 0.000 0.402 174 I N -0.805 119.677 120.570 -0.147 0.000 2.163 174 I HA -0.250 3.920 4.170 -0.000 0.000 0.240 174 I C 2.554 178.595 176.117 -0.127 0.000 1.081 174 I CA 1.292 62.565 61.300 -0.045 0.000 1.353 174 I CB -0.581 37.522 38.000 0.171 0.000 1.054 174 I HN 0.273 nan 8.210 nan 0.000 0.407 175 A N 0.897 123.614 122.820 -0.171 0.000 1.902 175 A HA -0.253 4.067 4.320 -0.000 0.000 0.217 175 A C 2.460 179.657 177.584 -0.645 0.000 1.181 175 A CA 1.856 53.590 52.037 -0.505 0.000 0.623 175 A CB -0.737 17.889 19.000 -0.625 0.000 0.818 175 A HN 0.401 nan 8.150 nan 0.000 0.443 176 R N -0.367 119.584 120.500 -0.915 0.000 2.105 176 R HA -0.229 4.111 4.340 -0.000 0.000 0.239 176 R C 1.937 177.837 176.300 -0.666 0.000 1.135 176 R CA 2.115 57.519 56.100 -1.160 0.000 0.967 176 R CB -0.238 29.212 30.300 -1.417 0.000 0.861 176 R HN 0.483 nan 8.270 nan 0.000 0.442 177 E N -0.034 119.869 120.200 -0.495 0.000 2.112 177 E HA -0.051 4.299 4.350 -0.000 0.000 0.190 177 E C 1.927 178.380 176.600 -0.245 0.000 0.979 177 E CA 0.911 57.121 56.400 -0.316 0.000 0.814 177 E CB 0.021 29.556 29.700 -0.276 0.000 0.762 177 E HN 0.174 nan 8.360 nan 0.000 0.460 178 V N 1.448 121.212 119.914 -0.251 0.000 2.287 178 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 178 V C 2.304 178.298 176.094 -0.166 0.000 1.053 178 V CA 1.875 64.069 62.300 -0.177 0.000 1.027 178 V CB -0.455 31.260 31.823 -0.181 0.000 0.646 178 V HN 0.240 nan 8.190 nan 0.000 0.447 179 K N -0.247 120.011 120.400 -0.237 0.000 2.032 179 K HA -0.150 4.170 4.320 -0.000 0.000 0.209 179 K C 2.053 178.599 176.600 -0.091 0.000 1.048 179 K CA 1.785 57.979 56.287 -0.155 0.000 0.927 179 K CB -0.570 31.781 32.500 -0.249 0.000 0.712 179 K HN 0.423 nan 8.250 nan 0.000 0.441 180 I N 1.401 121.894 120.570 -0.129 0.000 2.091 180 I HA -0.351 3.819 4.170 -0.000 0.000 0.239 180 I C 2.443 178.530 176.117 -0.050 0.000 1.061 180 I CA 1.448 62.704 61.300 -0.073 0.000 1.317 180 I CB -0.526 37.418 38.000 -0.094 0.000 1.031 180 I HN 0.097 nan 8.210 nan 0.000 0.401 181 L N 0.023 121.206 121.223 -0.067 0.000 2.012 181 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 181 L C 2.790 179.643 176.870 -0.028 0.000 1.073 181 L CA 1.517 56.328 54.840 -0.048 0.000 0.748 181 L CB -0.789 41.234 42.059 -0.060 0.000 0.891 181 L HN 0.210 nan 8.230 nan 0.000 0.431 182 R N 0.000 120.483 120.500 -0.028 0.000 2.091 182 R HA -0.102 4.238 4.340 -0.000 0.000 0.238 182 R C 1.312 177.616 176.300 0.006 0.000 1.136 182 R CA 1.184 57.280 56.100 -0.007 0.000 0.959 182 R CB -0.324 29.977 30.300 0.001 0.000 0.856 182 R HN 0.575 nan 8.270 nan 0.000 0.437 183 G N 0.152 108.959 108.800 0.010 0.000 2.155 183 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.135 183 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.135 183 G C 0.151 175.078 174.900 0.045 0.000 1.023 183 G CA -0.034 45.079 45.100 0.023 0.000 0.688 183 G HN 0.376 nan 8.290 nan 0.000 0.499 184 E N -1.146 119.090 120.200 0.060 0.000 2.474 184 E HA 0.465 4.815 4.350 -0.000 0.000 0.195 184 E C 0.580 177.268 176.600 0.147 0.000 1.039 184 E CA 0.203 56.668 56.400 0.108 0.000 0.881 184 E CB 0.796 30.580 29.700 0.139 0.000 0.970 184 E HN 0.442 nan 8.360 nan 0.000 0.486 185 L N -0.370 120.917 121.223 0.107 0.000 2.630 185 L HA 0.318 4.658 4.340 -0.000 0.000 0.258 185 L C -1.470 175.444 176.870 0.073 0.000 1.072 185 L CA -0.734 54.184 54.840 0.129 0.000 0.885 185 L CB 2.203 44.354 42.059 0.153 0.000 1.502 185 L HN -0.119 nan 8.230 nan 0.000 0.406 186 S N 0.669 116.414 115.700 0.075 0.000 2.472 186 S HA 0.435 4.905 4.470 -0.000 0.000 0.303 186 S C 0.659 175.283 174.600 0.040 0.000 1.099 186 S CA -0.140 58.090 58.200 0.050 0.000 1.077 186 S CB 1.791 65.022 63.200 0.051 0.000 1.031 186 S HN 0.747 nan 8.310 nan 0.000 0.487 187 K N 2.937 123.351 120.400 0.023 0.000 2.031 187 K HA -0.298 4.022 4.320 -0.000 0.000 0.228 187 K C 1.026 177.643 176.600 0.028 0.000 1.050 187 K CA 2.894 59.191 56.287 0.016 0.000 0.980 187 K CB -1.129 31.381 32.500 0.017 0.000 0.738 187 K HN 0.785 nan 8.250 nan 0.000 0.451 188 D N 0.666 121.088 120.400 0.037 0.000 2.088 188 D HA -0.175 4.465 4.640 -0.000 0.000 0.196 188 D C 0.377 176.713 176.300 0.060 0.000 0.983 188 D CA 1.148 55.175 54.000 0.045 0.000 0.846 188 D CB -0.904 39.921 40.800 0.041 0.000 0.992 188 D HN 0.666 nan 8.370 nan 0.000 0.448 189 E N 1.409 121.650 120.200 0.067 0.000 3.375 189 E HA -0.213 4.137 4.350 -0.000 0.000 0.315 189 E C -0.498 176.177 176.600 0.124 0.000 0.905 189 E CA 0.618 57.072 56.400 0.090 0.000 1.015 189 E CB 0.458 30.216 29.700 0.097 0.000 1.061 189 E HN -0.012 nan 8.360 nan 0.000 0.491 190 E N 3.017 123.301 120.200 0.140 0.000 2.242 190 E HA 0.136 4.486 4.350 -0.000 0.000 0.275 190 E C -0.888 175.881 176.600 0.283 0.000 1.002 190 E CA -0.467 56.050 56.400 0.195 0.000 0.841 190 E CB 0.747 30.541 29.700 0.157 0.000 1.109 190 E HN 0.536 nan 8.360 nan 0.000 0.394 191 W N 4.005 125.375 121.300 0.118 0.000 2.311 191 W HA 0.045 4.705 4.660 -0.000 0.000 0.310 191 W C 0.683 177.311 176.519 0.182 0.000 1.274 191 W CA -0.367 57.070 57.345 0.154 0.000 1.215 191 W CB 0.854 30.431 29.460 0.194 0.000 1.227 191 W HN 0.485 nan 8.180 nan 0.000 0.523 192 E N 4.705 124.747 120.200 -0.263 0.000 2.370 192 E HA 0.089 4.439 4.350 -0.000 0.000 0.194 192 E C -0.783 175.660 176.600 -0.262 0.000 1.057 192 E CA -0.100 56.183 56.400 -0.195 0.000 1.011 192 E CB -0.297 29.302 29.700 -0.169 0.000 1.132 192 E HN 0.127 nan 8.360 nan 0.000 0.450 193 V N 2.715 122.435 119.914 -0.323 0.000 2.340 193 V HA 0.241 4.361 4.120 -0.000 0.000 0.277 193 V C 0.366 176.540 176.094 0.133 0.000 1.017 193 V CA -0.599 61.653 62.300 -0.080 0.000 0.820 193 V CB 1.013 32.808 31.823 -0.047 0.000 1.028 193 V HN 0.299 nan 8.190 nan 0.000 0.436 194 M N 2.699 122.303 119.600 0.006 0.000 2.246 194 M HA 0.044 4.524 4.480 -0.000 0.000 0.327 194 M C 1.446 177.582 176.300 -0.273 0.000 1.090 194 M CA 0.259 55.478 55.300 -0.135 0.000 1.087 194 M CB 0.659 33.192 32.600 -0.112 0.000 1.587 194 M HN 0.390 nan 8.290 nan 0.000 0.444 195 V N 1.977 121.511 119.914 -0.634 0.000 2.828 195 V HA -0.243 3.877 4.120 -0.000 0.000 0.260 195 V C 1.286 177.344 176.094 -0.060 0.000 1.101 195 V CA 1.896 63.795 62.300 -0.668 0.000 1.123 195 V CB -1.056 30.352 31.823 -0.690 0.000 0.704 195 V HN 0.829 nan 8.190 nan 0.000 0.493 196 D N 0.386 120.692 120.400 -0.156 0.000 2.149 196 D HA -0.184 4.456 4.640 -0.000 0.000 0.198 196 D C 2.090 178.476 176.300 0.143 0.000 0.990 196 D CA 1.136 55.034 54.000 -0.170 0.000 0.839 196 D CB -0.299 40.361 40.800 -0.232 0.000 0.948 196 D HN 0.340 nan 8.370 nan 0.000 0.460 197 L N -0.323 121.029 121.223 0.216 0.000 1.997 197 L HA -0.229 4.111 4.340 -0.000 0.000 0.216 197 L C 1.993 179.037 176.870 0.289 0.000 1.074 197 L CA 1.121 56.108 54.840 0.245 0.000 0.763 197 L CB -0.496 41.728 42.059 0.275 0.000 0.890 197 L HN 0.072 nan 8.230 nan 0.000 0.434 198 F N -1.658 118.387 119.950 0.159 0.000 2.494 198 F HA -0.113 4.414 4.527 0.000 0.000 0.298 198 F C 0.843 176.747 175.800 0.173 0.000 1.106 198 F CA -0.376 57.721 58.000 0.161 0.000 1.452 198 F CB -1.105 37.992 39.000 0.162 0.000 1.085 198 F HN -0.066 nan 8.300 nan 0.000 0.569 199 Y N 0.193 120.610 120.300 0.196 0.000 2.526 199 Y HA 0.039 4.589 4.550 -0.000 0.000 0.330 199 Y C 0.894 176.845 175.900 0.085 0.000 1.156 199 Y CA -0.891 57.284 58.100 0.125 0.000 1.419 199 Y CB -0.411 38.088 38.460 0.065 0.000 1.250 199 Y HN -0.032 nan 8.280 nan 0.000 0.540 200 H N 4.225 123.306 119.070 0.018 0.000 3.145 200 H HA 0.128 4.684 4.556 -0.000 0.000 0.263 200 H C -0.285 175.019 175.328 -0.040 0.000 1.057 200 H CA -0.217 55.784 56.048 -0.078 0.000 1.477 200 H CB 0.084 29.680 29.762 -0.277 0.000 1.529 200 H HN 0.554 nan 8.280 nan 0.000 0.508 201 K N 3.645 123.882 120.400 -0.272 0.000 2.143 201 K HA 0.225 4.545 4.320 -0.000 0.000 0.272 201 K C -0.595 175.747 176.600 -0.430 0.000 1.001 201 K CA -0.528 55.590 56.287 -0.282 0.000 0.915 201 K CB 0.791 33.231 32.500 -0.100 0.000 1.047 201 K HN 0.663 nan 8.250 nan 0.000 0.458 202 T N 4.834 119.189 114.554 -0.331 0.000 3.390 202 T HA 0.237 4.587 4.350 -0.000 0.000 0.315 202 T C 0.235 174.870 174.700 -0.109 0.000 1.799 202 T CA -0.544 61.416 62.100 -0.233 0.000 1.553 202 T CB -0.303 68.439 68.868 -0.210 0.000 1.002 202 T HN 0.484 nan 8.240 nan 0.000 0.715 203 L N 3.096 124.271 121.223 -0.081 0.000 2.517 203 L HA 0.109 4.449 4.340 -0.000 0.000 0.294 203 L C -0.615 176.235 176.870 -0.034 0.000 1.264 203 L CA -1.131 53.681 54.840 -0.047 0.000 0.839 203 L CB 0.085 42.124 42.059 -0.034 0.000 1.098 203 L HN 0.320 nan 8.230 nan 0.000 0.525 204 P HA 0.000 nan 4.420 nan 0.000 0.216 204 P CA 0.000 63.090 63.100 -0.016 0.000 0.800 204 P CB 0.000 31.692 31.700 -0.013 0.000 0.726