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 1guq_1_D DATA FIRST_RESID 2 DATA SEQUENCE TQFNPVDHPH RRYNPLTGQW ILVSPHRAKR PWQGAQETPA KQVLPAHDPD DATA SEQUENCE CFLCAGNVRV TGDKNPDYTG TYVFTNDFAA LMSDTPDAPE SHDPLMRCQS DATA SEQUENCE ARGTSRVICF SPDHSKTLPE LSVAALTEIV KTWQEQTAEL GKTYPWVQVF DATA SEQUENCE ENKGAAMGCS NPHPGGQIWA NSFLPNEAER EDRLQKEYFA EQKSPMLVDY DATA SEQUENCE VQRELADGSR TVVETEHWLA VVPYWAAWPF ETLLLPKAHV LRITDLTDAQ DATA SEQUENCE RSDLALALKK LTSRYDNLFQ CSFPYSMGWH GAPFNGEENQ HWQLHAHFYP DATA SEQUENCE PLLRSATVRK FMVGYEMLAE TQRDLTAEQA AERLRAVSDI HFRE 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.725 174.700 0.041 0.000 1.109 2 T CA 0.000 62.117 62.100 0.029 0.000 1.349 2 T CB 0.000 68.884 68.868 0.027 0.000 0.612 3 Q N 1.818 121.670 119.800 0.088 0.000 2.267 3 Q HA 0.527 4.867 4.340 0.000 0.000 0.255 3 Q C -0.675 175.462 176.000 0.229 0.000 0.923 3 Q CA -0.676 55.205 55.803 0.129 0.000 0.925 3 Q CB 0.574 29.377 28.738 0.109 0.000 1.195 3 Q HN 0.627 nan 8.270 nan 0.000 0.417 4 F N 4.745 124.746 119.950 0.085 0.000 2.608 4 F HA 0.088 4.615 4.527 0.000 0.000 0.380 4 F C -0.468 175.510 175.800 0.297 0.000 1.083 4 F CA 0.459 58.604 58.000 0.241 0.000 1.266 4 F CB 0.443 39.495 39.000 0.088 0.000 1.076 4 F HN 0.549 nan 8.300 nan 0.000 0.574 5 N N 7.985 126.389 118.700 -0.493 0.000 2.480 5 N HA 0.352 5.092 4.740 0.000 0.000 0.289 5 N C -2.241 172.612 175.510 -1.094 0.000 1.073 5 N CA -2.405 50.205 53.050 -0.733 0.000 0.885 5 N CB 2.055 40.274 38.487 -0.447 0.000 1.421 5 N HN 0.190 nan 8.380 nan 0.000 0.503 6 P HA -0.151 nan 4.420 nan 0.000 0.217 6 P C 1.233 178.372 177.300 -0.268 0.000 1.148 6 P CA 1.152 63.902 63.100 -0.584 0.000 0.828 6 P CB 0.157 31.709 31.700 -0.246 0.000 0.783 7 V N -4.476 115.260 119.914 -0.298 0.000 3.461 7 V HA 0.094 4.214 4.120 0.000 0.000 0.267 7 V C 1.605 177.471 176.094 -0.380 0.000 1.186 7 V CA 1.501 63.648 62.300 -0.255 0.000 1.154 7 V CB -0.874 30.838 31.823 -0.186 0.000 0.802 7 V HN -0.066 nan 8.190 nan 0.000 0.474 8 D N -0.729 119.398 120.400 -0.455 0.000 2.514 8 D HA 0.163 4.803 4.640 0.000 0.000 0.249 8 D C 0.180 176.307 176.300 -0.288 0.000 1.036 8 D CA 0.347 54.105 54.000 -0.403 0.000 0.911 8 D CB 0.417 40.818 40.800 -0.665 0.000 1.145 8 D HN 0.693 nan 8.370 nan 0.000 0.495 9 H N 0.178 119.209 119.070 -0.064 0.000 2.469 9 H HA 0.411 4.967 4.556 0.000 0.000 0.342 9 H C -2.260 173.260 175.328 0.319 0.000 1.115 9 H CA -2.058 54.056 56.048 0.109 0.000 1.204 9 H CB 1.911 31.731 29.762 0.096 0.000 1.492 9 H HN -0.108 nan 8.280 nan 0.000 0.499 10 P HA 0.043 nan 4.420 nan 0.000 0.272 10 P C -0.673 176.929 177.300 0.503 0.000 1.223 10 P CA 0.305 63.602 63.100 0.328 0.000 0.784 10 P CB 0.697 32.489 31.700 0.153 0.000 0.923 11 H N -0.559 118.637 119.070 0.210 0.000 2.917 11 H HA 0.520 5.076 4.556 0.000 0.000 0.299 11 H C -1.064 174.356 175.328 0.154 0.000 1.418 11 H CA -1.015 55.141 56.048 0.180 0.000 1.138 11 H CB 0.756 30.670 29.762 0.253 0.000 1.830 11 H HN 0.276 nan 8.280 nan 0.000 0.514 12 R N 0.503 121.112 120.500 0.182 0.000 2.711 12 R HA 0.681 5.021 4.340 0.000 0.000 0.284 12 R C -0.298 176.318 176.300 0.527 0.000 0.968 12 R CA -0.904 55.346 56.100 0.250 0.000 0.924 12 R CB 2.455 32.891 30.300 0.227 0.000 1.162 12 R HN 0.486 nan 8.270 nan 0.000 0.465 13 R N 1.167 121.963 120.500 0.493 0.000 2.670 13 R HA 0.273 4.613 4.340 0.000 0.000 0.289 13 R C -1.313 175.171 176.300 0.308 0.000 0.965 13 R CA -0.933 55.447 56.100 0.467 0.000 0.899 13 R CB 1.664 32.059 30.300 0.159 0.000 1.173 13 R HN 0.473 nan 8.270 nan 0.000 0.456 14 Y N 1.948 122.148 120.300 -0.166 0.000 2.308 14 Y HA 0.182 4.732 4.550 0.000 0.000 0.329 14 Y C -0.263 175.431 175.900 -0.343 0.000 1.111 14 Y CA -0.837 56.820 58.100 -0.737 0.000 1.179 14 Y CB 0.944 38.826 38.460 -0.964 0.000 1.201 14 Y HN 0.453 nan 8.280 nan 0.000 0.483 15 N N 8.037 126.082 118.700 -1.091 0.000 2.527 15 N HA 0.250 4.990 4.740 0.000 0.000 0.236 15 N C -2.235 172.327 175.510 -1.579 0.000 0.999 15 N CA -2.505 49.794 53.050 -1.252 0.000 0.935 15 N CB 1.394 39.380 38.487 -0.835 0.000 1.132 15 N HN 0.389 nan 8.380 nan 0.000 0.511 16 P HA -0.054 nan 4.420 nan 0.000 0.230 16 P C 1.213 178.093 177.300 -0.700 0.000 1.158 16 P CA 0.707 63.269 63.100 -0.897 0.000 0.769 16 P CB 0.546 31.940 31.700 -0.510 0.000 0.807 17 L N -0.367 120.370 121.223 -0.810 0.000 2.341 17 L HA 0.019 4.359 4.340 0.000 0.000 0.214 17 L C 2.179 178.819 176.870 -0.383 0.000 1.115 17 L CA 1.817 56.357 54.840 -0.500 0.000 0.820 17 L CB -0.686 41.156 42.059 -0.360 0.000 0.944 17 L HN 0.139 nan 8.230 nan 0.000 0.452 18 T N -5.866 108.400 114.554 -0.480 0.000 2.975 18 T HA 0.232 4.582 4.350 0.000 0.000 0.261 18 T C 1.340 175.843 174.700 -0.329 0.000 0.984 18 T CA 0.444 62.344 62.100 -0.333 0.000 0.911 18 T CB 0.866 69.568 68.868 -0.276 0.000 1.127 18 T HN 0.250 nan 8.240 nan 0.000 0.514 19 G N 1.529 110.012 108.800 -0.528 0.000 2.176 19 G HA2 -0.212 3.748 3.960 0.000 0.000 0.252 19 G HA3 -0.212 3.748 3.960 0.000 0.000 0.252 19 G C -0.321 174.439 174.900 -0.234 0.000 1.024 19 G CA 0.264 45.157 45.100 -0.346 0.000 0.755 19 G HN 0.723 nan 8.290 nan 0.000 0.507 20 Q N -1.859 117.665 119.800 -0.460 0.000 2.399 20 Q HA 0.641 4.981 4.340 0.000 0.000 0.276 20 Q C -0.522 175.293 176.000 -0.308 0.000 1.098 20 Q CA -0.980 54.698 55.803 -0.207 0.000 0.827 20 Q CB 1.527 30.192 28.738 -0.122 0.000 1.386 20 Q HN 0.309 nan 8.270 nan 0.000 0.443 21 W N 0.795 122.117 121.300 0.038 0.000 2.509 21 W HA 0.566 5.226 4.660 -0.000 0.000 0.351 21 W C -0.593 175.945 176.519 0.030 0.000 1.107 21 W CA -0.347 57.048 57.345 0.085 0.000 1.264 21 W CB 0.665 30.200 29.460 0.124 0.000 1.312 21 W HN 0.344 nan 8.180 nan 0.000 0.608 22 I N 2.448 123.188 120.570 0.283 0.000 2.466 22 I HA 0.223 4.393 4.170 0.000 0.000 0.289 22 I C -0.915 175.278 176.117 0.126 0.000 1.026 22 I CA -0.868 60.514 61.300 0.136 0.000 1.078 22 I CB 1.390 39.427 38.000 0.062 0.000 1.249 22 I HN 0.112 nan 8.210 nan 0.000 0.429 23 L N 8.249 129.521 121.223 0.081 0.000 2.290 23 L HA 0.605 4.945 4.340 0.000 0.000 0.284 23 L C -0.756 176.066 176.870 -0.080 0.000 1.078 23 L CA -0.011 54.842 54.840 0.022 0.000 0.815 23 L CB 1.001 43.101 42.059 0.069 0.000 1.162 23 L HN 0.359 nan 8.230 nan 0.000 0.435 24 V N 4.299 124.096 119.914 -0.196 0.000 2.417 24 V HA 0.554 4.674 4.120 0.000 0.000 0.291 24 V C -0.245 175.737 176.094 -0.186 0.000 1.024 24 V CA -0.417 61.725 62.300 -0.262 0.000 0.861 24 V CB 1.490 32.991 31.823 -0.537 0.000 0.985 24 V HN 0.889 nan 8.190 nan 0.000 0.436 25 S N 5.732 121.366 115.700 -0.110 0.000 2.395 25 S HA 0.323 4.793 4.470 0.000 0.000 0.207 25 S C -1.986 172.577 174.600 -0.062 0.000 1.454 25 S CA -1.200 56.970 58.200 -0.049 0.000 1.211 25 S CB 1.354 64.532 63.200 -0.036 0.000 1.093 25 S HN 0.633 nan 8.310 nan 0.000 0.472 26 P HA -0.111 nan 4.420 nan 0.000 0.229 26 P C 0.332 177.430 177.300 -0.336 0.000 1.150 26 P CA 1.116 64.075 63.100 -0.235 0.000 0.765 26 P CB -0.105 31.410 31.700 -0.308 0.000 0.783 27 H N -2.117 116.946 119.070 -0.011 0.000 3.058 27 H HA 0.265 4.821 4.556 0.000 0.000 0.266 27 H C 1.787 177.115 175.328 0.001 0.000 1.135 27 H CA -0.356 55.689 56.048 -0.006 0.000 1.174 27 H CB 0.477 30.237 29.762 -0.003 0.000 1.581 27 H HN -0.028 nan 8.280 nan 0.000 0.553 28 R N 1.217 121.769 120.500 0.086 0.000 2.159 28 R HA -0.005 4.335 4.340 0.000 0.000 0.237 28 R C 1.681 178.019 176.300 0.063 0.000 1.131 28 R CA 0.889 57.025 56.100 0.060 0.000 0.982 28 R CB -0.231 30.080 30.300 0.018 0.000 0.868 28 R HN 0.219 nan 8.270 nan 0.000 0.453 29 A N 0.246 123.096 122.820 0.051 0.000 2.238 29 A HA -0.005 4.315 4.320 0.000 0.000 0.208 29 A C 1.707 179.337 177.584 0.076 0.000 1.177 29 A CA 0.439 52.508 52.037 0.053 0.000 0.804 29 A CB -0.075 18.941 19.000 0.026 0.000 0.823 29 A HN 0.144 nan 8.150 nan 0.000 0.482 30 K N 0.336 120.789 120.400 0.087 0.000 2.365 30 K HA -0.022 4.298 4.320 0.000 0.000 0.197 30 K C 1.011 177.660 176.600 0.081 0.000 1.042 30 K CA 0.097 56.435 56.287 0.084 0.000 0.987 30 K CB 0.034 32.588 32.500 0.089 0.000 0.779 30 K HN 0.727 nan 8.250 nan 0.000 0.484 31 R N 2.147 122.702 120.500 0.092 0.000 2.694 31 R HA 0.130 4.470 4.340 0.000 0.000 0.268 31 R C -2.498 173.879 176.300 0.129 0.000 1.061 31 R CA -1.456 54.701 56.100 0.095 0.000 1.133 31 R CB -0.540 29.820 30.300 0.101 0.000 1.020 31 R HN -0.216 nan 8.270 nan 0.000 0.475 32 P HA -0.054 nan 4.420 nan 0.000 0.271 32 P C -1.197 176.207 177.300 0.173 0.000 1.216 32 P CA -0.101 63.065 63.100 0.110 0.000 0.771 32 P CB 0.453 32.178 31.700 0.041 0.000 0.864 33 W N 4.844 126.150 121.300 0.010 0.000 2.296 33 W HA 0.245 4.905 4.660 -0.000 0.000 0.316 33 W C -0.698 175.824 176.519 0.005 0.000 1.022 33 W CA -0.488 56.864 57.345 0.011 0.000 1.324 33 W CB 1.469 30.946 29.460 0.027 0.000 1.227 33 W HN 0.453 nan 8.180 nan 0.000 0.409 34 Q N 4.030 123.413 119.800 -0.695 0.000 2.141 34 Q HA 0.204 4.544 4.340 0.000 0.000 0.248 34 Q C 0.772 176.317 176.000 -0.758 0.000 0.834 34 Q CA -0.296 55.193 55.803 -0.524 0.000 1.096 34 Q CB 1.642 30.206 28.738 -0.290 0.000 1.189 34 Q HN 0.542 nan 8.270 nan 0.000 0.471 35 G N 0.627 108.475 108.800 -1.586 0.000 2.736 35 G HA2 0.623 4.583 3.960 0.000 0.000 0.229 35 G HA3 0.623 4.583 3.960 0.000 0.000 0.229 35 G C -0.354 174.472 174.900 -0.123 0.000 1.380 35 G CA -0.335 44.136 45.100 -1.048 0.000 1.040 35 G HN 0.297 nan 8.290 nan 0.000 0.568 36 A N -1.010 121.966 122.820 0.260 0.000 2.555 36 A HA 0.449 4.769 4.320 0.000 0.000 0.233 36 A C 0.047 177.951 177.584 0.534 0.000 1.060 36 A CA 0.484 52.761 52.037 0.400 0.000 0.759 36 A CB 0.172 19.444 19.000 0.453 0.000 0.995 36 A HN 0.357 nan 8.150 nan 0.000 0.506 37 Q N 1.236 121.217 119.800 0.301 0.000 2.331 37 Q HA 0.312 4.652 4.340 0.000 0.000 0.267 37 Q C -0.809 175.273 176.000 0.136 0.000 1.006 37 Q CA -0.559 55.373 55.803 0.215 0.000 0.818 37 Q CB 1.736 30.563 28.738 0.148 0.000 1.276 37 Q HN 0.735 nan 8.270 nan 0.000 0.450 38 E N 1.503 121.751 120.200 0.080 0.000 2.354 38 E HA 0.189 4.539 4.350 0.000 0.000 0.269 38 E C -0.453 176.159 176.600 0.021 0.000 1.036 38 E CA -0.009 56.409 56.400 0.030 0.000 0.876 38 E CB 0.719 30.399 29.700 -0.034 0.000 1.009 38 E HN 0.302 nan 8.360 nan 0.000 0.416 39 T N 5.388 119.954 114.554 0.020 0.000 2.727 39 T HA 0.329 4.679 4.350 0.000 0.000 0.298 39 T C -1.998 172.708 174.700 0.010 0.000 0.942 39 T CA -1.302 60.810 62.100 0.020 0.000 0.997 39 T CB 0.557 69.440 68.868 0.026 0.000 0.917 39 T HN 0.182 nan 8.240 nan 0.000 0.487 40 P HA 0.421 nan 4.420 nan 0.000 0.272 40 P C -0.673 176.645 177.300 0.031 0.000 1.230 40 P CA -0.701 62.412 63.100 0.022 0.000 0.788 40 P CB 0.419 32.138 31.700 0.033 0.000 0.949 41 A N 1.592 124.436 122.820 0.040 0.000 2.401 41 A HA 0.181 4.501 4.320 0.000 0.000 0.259 41 A C 0.365 177.983 177.584 0.056 0.000 1.103 41 A CA -0.440 51.621 52.037 0.040 0.000 0.789 41 A CB -0.244 18.778 19.000 0.037 0.000 1.035 41 A HN 0.484 nan 8.150 nan 0.000 0.491 42 K N 1.078 121.506 120.400 0.046 0.000 2.511 42 K HA -0.041 4.279 4.320 0.000 0.000 0.280 42 K C 1.304 177.942 176.600 0.064 0.000 1.008 42 K CA 0.610 56.928 56.287 0.052 0.000 1.050 42 K CB 0.492 33.018 32.500 0.042 0.000 0.889 42 K HN 0.875 nan 8.250 nan 0.000 0.484 43 Q N 1.381 121.228 119.800 0.079 0.000 2.187 43 Q HA -0.013 4.327 4.340 0.000 0.000 0.199 43 Q C 0.147 176.183 176.000 0.060 0.000 0.957 43 Q CA 0.621 56.479 55.803 0.092 0.000 0.857 43 Q CB 0.181 28.996 28.738 0.129 0.000 0.929 43 Q HN 0.208 nan 8.270 nan 0.000 0.453 44 V N 2.270 122.215 119.914 0.052 0.000 2.368 44 V HA 0.363 4.483 4.120 0.000 0.000 0.266 44 V C -0.572 175.546 176.094 0.041 0.000 1.045 44 V CA -0.358 61.966 62.300 0.040 0.000 0.899 44 V CB 0.236 32.082 31.823 0.037 0.000 1.006 44 V HN 0.213 nan 8.190 nan 0.000 0.470 45 L N 6.996 128.244 121.223 0.042 0.000 2.434 45 L HA 0.651 4.991 4.340 0.000 0.000 0.260 45 L C -2.460 174.446 176.870 0.059 0.000 0.983 45 L CA -1.618 53.261 54.840 0.065 0.000 0.820 45 L CB 2.670 44.793 42.059 0.107 0.000 1.361 45 L HN 0.385 nan 8.230 nan 0.000 0.410 46 P HA 0.215 nan 4.420 nan 0.000 0.279 46 P C 0.038 177.370 177.300 0.054 0.000 1.239 46 P CA -0.526 62.588 63.100 0.024 0.000 0.789 46 P CB 1.518 33.201 31.700 -0.029 0.000 0.933 47 A N 1.645 124.500 122.820 0.058 0.000 2.172 47 A HA -0.085 4.235 4.320 0.000 0.000 0.216 47 A C 0.885 178.554 177.584 0.143 0.000 1.154 47 A CA 1.240 53.330 52.037 0.087 0.000 0.701 47 A CB -0.767 18.267 19.000 0.057 0.000 0.789 47 A HN 0.733 nan 8.150 nan 0.000 0.465 48 H N -0.684 118.361 119.070 -0.042 0.000 2.954 48 H HA 0.418 4.974 4.556 0.000 0.000 0.361 48 H C -2.500 172.708 175.328 -0.201 0.000 1.122 48 H CA -0.704 55.291 56.048 -0.088 0.000 1.217 48 H CB 1.766 31.497 29.762 -0.052 0.000 1.776 48 H HN 0.144 nan 8.280 nan 0.000 0.533 49 D N 6.723 126.617 120.400 -0.844 0.000 2.469 49 D HA 0.212 4.852 4.640 0.000 0.000 0.251 49 D C -1.885 174.045 176.300 -0.617 0.000 1.173 49 D CA -2.242 51.381 54.000 -0.628 0.000 0.882 49 D CB 2.255 42.593 40.800 -0.771 0.000 1.129 49 D HN 0.265 nan 8.370 nan 0.000 0.549 50 P HA -0.140 nan 4.420 nan 0.000 0.219 50 P C 0.498 177.736 177.300 -0.103 0.000 1.144 50 P CA 1.041 64.140 63.100 -0.001 0.000 0.806 50 P CB 0.649 32.372 31.700 0.039 0.000 0.771 51 D N -1.201 119.083 120.400 -0.193 0.000 2.259 51 D HA -0.028 4.612 4.640 0.000 0.000 0.216 51 D C 0.537 176.631 176.300 -0.344 0.000 0.961 51 D CA 0.104 53.969 54.000 -0.224 0.000 0.878 51 D CB -0.910 39.766 40.800 -0.206 0.000 1.009 51 D HN 0.112 nan 8.370 nan 0.000 0.490 52 C N 2.305 121.422 119.300 -0.305 0.000 2.271 52 C HA -0.161 4.299 4.460 0.000 0.000 0.397 52 C C 1.664 176.582 174.990 -0.120 0.000 1.533 52 C CA -0.387 58.507 59.018 -0.207 0.000 1.433 52 C CB -1.604 26.129 27.740 -0.013 0.000 2.511 52 C HN 0.119 nan 8.230 nan 0.000 0.610 53 F N 4.179 124.156 119.950 0.045 0.000 2.641 53 F HA 0.056 4.583 4.527 0.000 0.000 0.298 53 F C 1.594 177.394 175.800 -0.000 0.000 1.146 53 F CA 0.862 58.878 58.000 0.027 0.000 1.464 53 F CB -0.452 38.590 39.000 0.069 0.000 1.101 53 F HN 0.493 nan 8.300 nan 0.000 0.585 54 L N -1.979 119.341 121.223 0.161 0.000 2.664 54 L HA 0.165 4.505 4.340 0.000 0.000 0.233 54 L C 0.691 177.440 176.870 -0.201 0.000 1.113 54 L CA 0.119 54.959 54.840 -0.001 0.000 0.896 54 L CB -0.150 41.899 42.059 -0.016 0.000 1.163 54 L HN -0.061 nan 8.230 nan 0.000 0.497 55 C N 1.058 120.321 119.300 -0.062 0.000 2.652 55 C HA 0.573 5.033 4.460 0.000 0.000 0.412 55 C C 1.267 176.322 174.990 0.109 0.000 1.294 55 C CA -1.182 57.840 59.018 0.007 0.000 2.127 55 C CB 0.119 27.762 27.740 -0.161 0.000 2.691 55 C HN 0.502 nan 8.230 nan 0.000 0.615 56 A N 3.012 125.888 122.820 0.093 0.000 2.540 56 A HA 0.434 4.754 4.320 0.000 0.000 0.239 56 A C 1.448 179.053 177.584 0.035 0.000 1.061 56 A CA 0.803 52.805 52.037 -0.060 0.000 0.758 56 A CB -0.531 18.191 19.000 -0.463 0.000 0.991 56 A HN 2.293 nan 8.150 nan 0.000 0.502 57 G N 2.065 110.862 108.800 -0.006 0.000 2.212 57 G HA2 -0.269 3.691 3.960 0.000 0.000 0.266 57 G HA3 -0.269 3.691 3.960 0.000 0.000 0.266 57 G C 0.298 175.220 174.900 0.036 0.000 0.978 57 G CA 0.525 45.624 45.100 -0.002 0.000 0.632 57 G HN 0.870 nan 8.290 nan 0.000 0.537 58 N N -0.179 118.561 118.700 0.067 0.000 2.434 58 N HA 0.549 5.289 4.740 0.000 0.000 0.266 58 N C 0.517 176.063 175.510 0.060 0.000 1.223 58 N CA 0.051 53.145 53.050 0.073 0.000 0.972 58 N CB 1.272 39.800 38.487 0.068 0.000 1.207 58 N HN 0.287 nan 8.380 nan 0.000 0.525 59 V N 0.526 120.497 119.914 0.094 0.000 2.644 59 V HA 0.421 4.541 4.120 0.000 0.000 0.295 59 V C 0.974 177.178 176.094 0.184 0.000 1.053 59 V CA -0.733 61.623 62.300 0.092 0.000 0.987 59 V CB 0.868 32.748 31.823 0.095 0.000 1.006 59 V HN 0.442 nan 8.190 nan 0.000 0.472 60 R N 1.461 121.991 120.500 0.050 0.000 2.541 60 R HA 0.374 4.714 4.340 0.000 0.000 0.263 60 R C 1.302 177.428 176.300 -0.290 0.000 1.112 60 R CA -0.541 55.513 56.100 -0.077 0.000 1.170 60 R CB 0.963 31.171 30.300 -0.154 0.000 1.167 60 R HN 0.511 nan 8.270 nan 0.000 0.582 61 V N 1.094 120.485 119.914 -0.872 0.000 2.370 61 V HA -0.287 3.833 4.120 0.000 0.000 0.252 61 V C 2.216 178.193 176.094 -0.194 0.000 1.068 61 V CA 2.887 64.781 62.300 -0.677 0.000 1.061 61 V CB -0.635 30.801 31.823 -0.646 0.000 0.656 61 V HN 1.062 nan 8.190 nan 0.000 0.455 62 T N -3.138 111.326 114.554 -0.151 0.000 2.995 62 T HA 0.229 4.579 4.350 0.000 0.000 0.269 62 T C 1.661 176.327 174.700 -0.056 0.000 1.091 62 T CA 1.297 63.343 62.100 -0.090 0.000 1.128 62 T CB 0.267 69.067 68.868 -0.114 0.000 0.891 62 T HN 1.477 nan 8.240 nan 0.000 0.492 63 G N 0.913 109.684 108.800 -0.047 0.000 2.184 63 G HA2 -0.155 3.805 3.960 0.000 0.000 0.206 63 G HA3 -0.155 3.805 3.960 0.000 0.000 0.206 63 G C -0.384 174.504 174.900 -0.020 0.000 0.995 63 G CA -0.127 44.964 45.100 -0.014 0.000 0.651 63 G HN 0.552 nan 8.290 nan 0.000 0.511 64 D N 1.360 121.734 120.400 -0.043 0.000 2.371 64 D HA 0.276 4.916 4.640 0.000 0.000 0.256 64 D C 0.490 176.762 176.300 -0.046 0.000 1.193 64 D CA 0.372 54.346 54.000 -0.044 0.000 0.881 64 D CB 1.207 41.971 40.800 -0.060 0.000 1.143 64 D HN 0.372 nan 8.370 nan 0.000 0.473 65 K N 2.850 123.232 120.400 -0.030 0.000 2.234 65 K HA 0.093 4.413 4.320 0.000 0.000 0.282 65 K C -0.288 176.278 176.600 -0.057 0.000 1.039 65 K CA -0.616 55.654 56.287 -0.030 0.000 0.928 65 K CB 0.628 33.118 32.500 -0.017 0.000 1.039 65 K HN 0.259 nan 8.250 nan 0.000 0.470 66 N N 5.104 123.754 118.700 -0.084 0.000 2.529 66 N HA 0.270 5.010 4.740 0.000 0.000 0.278 66 N C -2.432 172.978 175.510 -0.166 0.000 1.146 66 N CA -1.485 51.458 53.050 -0.180 0.000 0.980 66 N CB 0.885 39.256 38.487 -0.194 0.000 1.124 66 N HN 0.443 nan 8.380 nan 0.000 0.458 67 P HA 0.050 nan 4.420 nan 0.000 0.274 67 P C -0.338 176.906 177.300 -0.094 0.000 1.256 67 P CA -0.224 62.791 63.100 -0.141 0.000 0.795 67 P CB 0.593 32.209 31.700 -0.141 0.000 1.038 68 D N 0.361 120.714 120.400 -0.079 0.000 2.671 68 D HA 0.057 4.697 4.640 0.000 0.000 0.228 68 D C 0.031 176.252 176.300 -0.132 0.000 1.102 68 D CA -0.183 53.745 54.000 -0.120 0.000 1.044 68 D CB -1.294 39.448 40.800 -0.097 0.000 1.113 68 D HN 0.178 nan 8.370 nan 0.000 0.480 69 Y N -0.076 120.125 120.300 -0.165 0.000 2.330 69 Y HA 0.439 4.989 4.550 0.000 0.000 0.341 69 Y C 0.347 176.233 175.900 -0.023 0.000 1.278 69 Y CA -0.991 57.042 58.100 -0.112 0.000 1.453 69 Y CB 0.332 38.683 38.460 -0.183 0.000 1.342 69 Y HN 0.045 nan 8.280 nan 0.000 0.590 70 T N -0.001 114.631 114.554 0.131 0.000 2.900 70 T HA 0.673 5.023 4.350 0.000 0.000 0.295 70 T C 0.273 175.114 174.700 0.235 0.000 1.044 70 T CA -0.099 62.054 62.100 0.087 0.000 0.995 70 T CB 1.027 69.909 68.868 0.023 0.000 1.072 70 T HN 2.034 nan 8.240 nan 0.000 0.473 71 G N 2.517 111.431 108.800 0.190 0.000 2.547 71 G HA2 -0.095 3.865 3.960 0.000 0.000 0.271 71 G HA3 -0.095 3.865 3.960 0.000 0.000 0.271 71 G C 0.247 175.340 174.900 0.322 0.000 1.209 71 G CA 0.418 45.631 45.100 0.189 0.000 0.959 71 G HN 2.100 nan 8.290 nan 0.000 0.563 72 T N -2.234 112.454 114.554 0.224 0.000 2.849 72 T HA 0.548 4.898 4.350 0.000 0.000 0.284 72 T C -0.537 174.265 174.700 0.170 0.000 1.004 72 T CA 0.556 62.783 62.100 0.211 0.000 1.021 72 T CB 2.018 70.948 68.868 0.103 0.000 1.013 72 T HN 1.747 nan 8.240 nan 0.000 0.527 73 Y N 0.736 120.913 120.300 -0.204 0.000 2.354 73 Y HA 0.558 5.108 4.550 0.000 0.000 0.330 73 Y C -1.583 174.238 175.900 -0.131 0.000 1.011 73 Y CA -1.534 56.338 58.100 -0.381 0.000 1.099 73 Y CB 1.391 39.105 38.460 -1.244 0.000 1.179 73 Y HN 0.695 nan 8.280 nan 0.000 0.442 74 V N 7.926 127.523 119.914 -0.529 0.000 2.513 74 V HA 0.635 4.755 4.120 0.000 0.000 0.299 74 V C -0.881 174.875 176.094 -0.562 0.000 1.035 74 V CA -0.727 61.307 62.300 -0.443 0.000 0.889 74 V CB 1.303 32.992 31.823 -0.223 0.000 0.988 74 V HN 0.613 nan 8.190 nan 0.000 0.440 75 F N 0.445 120.062 119.950 -0.555 0.000 2.631 75 F HA 0.672 5.199 4.527 0.000 0.000 0.308 75 F C -0.222 175.454 175.800 -0.207 0.000 1.097 75 F CA -0.967 56.790 58.000 -0.406 0.000 0.952 75 F CB 1.025 39.763 39.000 -0.437 0.000 1.307 75 F HN 0.287 nan 8.300 nan 0.000 0.450 76 T N 2.814 117.335 114.554 -0.056 0.000 2.853 76 T HA 0.038 4.388 4.350 0.000 0.000 0.298 76 T C 0.186 174.828 174.700 -0.096 0.000 0.978 76 T CA -0.025 62.012 62.100 -0.106 0.000 1.152 76 T CB -0.236 68.603 68.868 -0.048 0.000 0.914 76 T HN 0.669 nan 8.240 nan 0.000 0.539 77 N N 2.957 121.539 118.700 -0.196 0.000 2.357 77 N HA -0.092 4.648 4.740 0.000 0.000 0.257 77 N C 0.773 176.284 175.510 0.001 0.000 1.250 77 N CA 0.091 53.078 53.050 -0.104 0.000 0.862 77 N CB 0.593 39.036 38.487 -0.073 0.000 1.066 77 N HN 0.502 nan 8.380 nan 0.000 0.468 78 D N 2.367 122.834 120.400 0.112 0.000 2.310 78 D HA -0.117 4.523 4.640 0.000 0.000 0.212 78 D C -0.203 175.733 176.300 -0.607 0.000 0.965 78 D CA 1.198 55.101 54.000 -0.162 0.000 0.879 78 D CB 0.054 40.781 40.800 -0.121 0.000 0.921 78 D HN 0.441 nan 8.370 nan 0.000 0.510 79 F N 0.279 120.216 119.950 -0.020 0.000 2.646 79 F HA 0.413 4.940 4.527 0.000 0.000 0.336 79 F C 0.269 176.019 175.800 -0.083 0.000 1.437 79 F CA -1.177 56.801 58.000 -0.036 0.000 1.142 79 F CB 0.393 39.389 39.000 -0.007 0.000 1.530 79 F HN -0.271 nan 8.300 nan 0.000 0.591 80 A N 0.498 123.283 122.820 -0.059 0.000 2.445 80 A HA 0.562 4.882 4.320 0.000 0.000 0.242 80 A C 1.325 178.767 177.584 -0.237 0.000 1.075 80 A CA 0.505 52.431 52.037 -0.184 0.000 0.777 80 A CB 0.501 19.377 19.000 -0.207 0.000 1.013 80 A HN 0.759 nan 8.150 nan 0.000 0.493 81 A N 1.997 124.514 122.820 -0.506 0.000 2.072 81 A HA 0.437 4.757 4.320 0.000 0.000 0.216 81 A C 0.625 177.986 177.584 -0.372 0.000 1.156 81 A CA 0.667 52.393 52.037 -0.518 0.000 0.701 81 A CB -0.188 18.151 19.000 -1.102 0.000 0.816 81 A HN 0.688 nan 8.150 nan 0.000 0.458 82 L N -0.992 119.999 121.223 -0.387 0.000 2.371 82 L HA 0.645 4.985 4.340 0.000 0.000 0.262 82 L C -0.997 175.773 176.870 -0.167 0.000 1.006 82 L CA -0.792 53.918 54.840 -0.217 0.000 0.818 82 L CB 2.102 44.042 42.059 -0.197 0.000 1.354 82 L HN 0.110 nan 8.230 nan 0.000 0.415 83 M N -0.038 119.513 119.600 -0.082 0.000 2.535 83 M HA 0.289 4.769 4.480 0.000 0.000 0.314 83 M C 0.779 177.092 176.300 0.022 0.000 1.153 83 M CA -0.382 54.894 55.300 -0.040 0.000 0.924 83 M CB 2.067 34.654 32.600 -0.021 0.000 1.710 83 M HN 0.587 nan 8.290 nan 0.000 0.451 84 S N -0.357 115.379 115.700 0.060 0.000 2.461 84 S HA -0.035 4.435 4.470 0.000 0.000 0.228 84 S C 0.603 175.267 174.600 0.108 0.000 1.005 84 S CA 1.043 59.335 58.200 0.154 0.000 0.942 84 S CB -0.314 62.984 63.200 0.164 0.000 0.776 84 S HN 0.747 nan 8.310 nan 0.000 0.514 85 D N 0.671 121.107 120.400 0.059 0.000 2.623 85 D HA 0.144 4.784 4.640 0.000 0.000 0.252 85 D C -0.525 175.796 176.300 0.035 0.000 1.294 85 D CA -0.323 53.703 54.000 0.043 0.000 0.824 85 D CB -0.646 40.168 40.800 0.024 0.000 1.070 85 D HN 0.061 nan 8.370 nan 0.000 0.487 86 T N 3.451 118.030 114.554 0.040 0.000 2.928 86 T HA 0.200 4.550 4.350 0.000 0.000 0.305 86 T C -2.135 172.585 174.700 0.033 0.000 1.035 86 T CA -0.581 61.537 62.100 0.030 0.000 1.145 86 T CB 0.964 69.850 68.868 0.030 0.000 0.963 86 T HN 0.190 nan 8.240 nan 0.000 0.545 87 P HA 0.164 nan 4.420 nan 0.000 0.270 87 P C -0.298 177.016 177.300 0.024 0.000 1.223 87 P CA -0.433 62.680 63.100 0.021 0.000 0.785 87 P CB 0.504 32.212 31.700 0.013 0.000 0.923 88 D N -0.284 120.130 120.400 0.024 0.000 2.400 88 D HA 0.279 4.919 4.640 0.000 0.000 0.238 88 D C 0.283 176.592 176.300 0.016 0.000 1.157 88 D CA 0.486 54.501 54.000 0.025 0.000 0.889 88 D CB 0.185 41.000 40.800 0.025 0.000 1.199 88 D HN 0.343 nan 8.370 nan 0.000 0.436 89 A N 2.553 125.381 122.820 0.013 0.000 2.309 89 A HA 0.529 4.849 4.320 0.000 0.000 0.298 89 A C -2.295 175.295 177.584 0.009 0.000 1.165 89 A CA -1.319 50.721 52.037 0.006 0.000 0.821 89 A CB 0.408 19.405 19.000 -0.005 0.000 1.102 89 A HN 0.330 nan 8.150 nan 0.000 0.500 90 P HA 0.254 nan 4.420 nan 0.000 0.271 90 P C -0.781 176.525 177.300 0.011 0.000 1.226 90 P CA 0.206 63.307 63.100 0.002 0.000 0.765 90 P CB 0.522 32.219 31.700 -0.005 0.000 0.835 91 E N 0.937 121.144 120.200 0.012 0.000 2.167 91 E HA 0.162 4.512 4.350 0.000 0.000 0.284 91 E C 0.781 177.377 176.600 -0.007 0.000 1.016 91 E CA -0.195 56.239 56.400 0.057 0.000 0.817 91 E CB 0.701 30.501 29.700 0.167 0.000 1.080 91 E HN 0.371 nan 8.360 nan 0.000 0.397 92 S N 2.782 118.535 115.700 0.088 0.000 2.497 92 S HA -0.051 4.419 4.470 0.000 0.000 0.221 92 S C 0.578 175.266 174.600 0.147 0.000 1.037 92 S CA 0.109 58.335 58.200 0.044 0.000 0.920 92 S CB 0.019 63.242 63.200 0.038 0.000 0.800 92 S HN 0.703 nan 8.310 nan 0.000 0.505 93 H N 0.521 119.587 119.070 -0.007 0.000 3.211 93 H HA -0.124 4.432 4.556 0.000 0.000 0.240 93 H C -0.422 174.903 175.328 -0.006 0.000 1.148 93 H CA 0.725 56.770 56.048 -0.005 0.000 1.160 93 H CB -2.476 27.284 29.762 -0.003 0.000 1.232 93 H HN 0.667 nan 8.280 nan 0.000 0.321 94 D N 1.205 121.672 120.400 0.111 0.000 2.383 94 D HA 0.107 4.747 4.640 0.000 0.000 0.252 94 D C -1.032 175.285 176.300 0.029 0.000 1.166 94 D CA -1.409 52.623 54.000 0.055 0.000 0.879 94 D CB 1.036 41.858 40.800 0.037 0.000 1.164 94 D HN 0.044 nan 8.370 nan 0.000 0.462 95 P HA -0.091 nan 4.420 nan 0.000 0.222 95 P C 0.791 178.092 177.300 0.002 0.000 1.147 95 P CA 0.987 64.090 63.100 0.005 0.000 0.790 95 P CB 0.296 31.999 31.700 0.004 0.000 0.780 96 L N -2.808 118.418 121.223 0.005 0.000 2.435 96 L HA 0.251 4.591 4.340 0.000 0.000 0.195 96 L C 1.336 178.207 176.870 0.002 0.000 1.072 96 L CA 0.452 55.293 54.840 0.002 0.000 0.833 96 L CB -0.214 41.846 42.059 0.002 0.000 1.081 96 L HN -0.158 nan 8.230 nan 0.000 0.485 97 M N 1.196 120.800 119.600 0.006 0.000 2.078 97 M HA 0.388 4.868 4.480 0.000 0.000 0.320 97 M C -0.770 175.536 176.300 0.011 0.000 0.969 97 M CA -0.141 55.163 55.300 0.005 0.000 0.929 97 M CB 1.786 34.388 32.600 0.004 0.000 1.504 97 M HN 0.128 nan 8.290 nan 0.000 0.419 98 R N 1.918 122.422 120.500 0.007 0.000 2.668 98 R HA 0.852 5.192 4.340 0.000 0.000 0.272 98 R C -1.957 174.342 176.300 -0.000 0.000 1.019 98 R CA -0.679 55.429 56.100 0.015 0.000 0.894 98 R CB 1.558 31.878 30.300 0.034 0.000 1.228 98 R HN 0.684 nan 8.270 nan 0.000 0.460 99 C N 1.151 120.454 119.300 0.005 0.000 2.848 99 C HA 0.647 5.107 4.460 0.000 0.000 0.317 99 C C -0.968 174.012 174.990 -0.017 0.000 1.260 99 C CA -0.352 58.657 59.018 -0.015 0.000 1.656 99 C CB 2.348 30.083 27.740 -0.008 0.000 2.174 99 C HN 0.845 nan 8.230 nan 0.000 0.479 100 Q N 0.433 120.202 119.800 -0.052 0.000 2.456 100 Q HA 0.430 4.770 4.340 0.000 0.000 0.284 100 Q C -1.008 174.944 176.000 -0.079 0.000 1.061 100 Q CA -0.483 55.283 55.803 -0.062 0.000 0.799 100 Q CB 2.225 30.907 28.738 -0.093 0.000 1.445 100 Q HN 0.715 nan 8.270 nan 0.000 0.411 101 S N 0.406 116.078 115.700 -0.047 0.000 2.593 101 S HA 0.556 5.026 4.470 0.000 0.000 0.269 101 S C -0.673 173.894 174.600 -0.055 0.000 1.334 101 S CA -0.352 57.836 58.200 -0.021 0.000 1.015 101 S CB 0.690 63.910 63.200 0.033 0.000 0.912 101 S HN 0.578 nan 8.310 nan 0.000 0.541 102 A N 2.864 125.693 122.820 0.015 0.000 2.476 102 A HA 0.645 4.965 4.320 0.000 0.000 0.280 102 A C -0.379 177.312 177.584 0.179 0.000 1.081 102 A CA -0.720 51.377 52.037 0.100 0.000 0.753 102 A CB 0.893 19.909 19.000 0.028 0.000 1.248 102 A HN 0.751 nan 8.150 nan 0.000 0.424 103 R N 0.705 121.367 120.500 0.271 0.000 2.888 103 R HA 0.881 5.221 4.340 0.000 0.000 0.266 103 R C 0.356 176.700 176.300 0.072 0.000 1.020 103 R CA 0.028 56.237 56.100 0.183 0.000 0.963 103 R CB 2.436 32.872 30.300 0.227 0.000 1.197 103 R HN 1.513 nan 8.270 nan 0.000 0.481 104 G N -0.351 108.376 108.800 -0.121 0.000 2.334 104 G HA2 0.162 4.122 3.960 0.000 0.000 0.249 104 G HA3 0.162 4.122 3.960 0.000 0.000 0.249 104 G C -1.269 173.372 174.900 -0.432 0.000 1.327 104 G CA -0.053 44.604 45.100 -0.738 0.000 0.979 104 G HN 0.629 nan 8.290 nan 0.000 0.471 105 T N -1.397 112.880 114.554 -0.462 0.000 2.739 105 T HA 0.709 5.059 4.350 0.000 0.000 0.303 105 T C -1.453 173.069 174.700 -0.295 0.000 1.389 105 T CA 0.501 62.429 62.100 -0.286 0.000 1.001 105 T CB 1.458 70.231 68.868 -0.158 0.000 1.436 105 T HN 1.295 nan 8.240 nan 0.000 0.500 106 S N 0.851 116.384 115.700 -0.277 0.000 2.571 106 S HA 0.737 5.207 4.470 0.000 0.000 0.284 106 S C -0.990 173.514 174.600 -0.160 0.000 1.128 106 S CA -0.764 57.279 58.200 -0.261 0.000 0.970 106 S CB 1.572 64.484 63.200 -0.480 0.000 1.039 106 S HN 0.619 nan 8.310 nan 0.000 0.485 107 R N 1.112 121.547 120.500 -0.107 0.000 2.795 107 R HA 0.729 5.069 4.340 0.000 0.000 0.275 107 R C -1.436 174.679 176.300 -0.307 0.000 0.981 107 R CA -0.779 55.181 56.100 -0.234 0.000 0.917 107 R CB 1.907 32.094 30.300 -0.189 0.000 1.202 107 R HN 0.406 nan 8.270 nan 0.000 0.469 108 V N 3.470 123.011 119.914 -0.621 0.000 2.483 108 V HA 0.478 4.598 4.120 0.000 0.000 0.295 108 V C -0.141 175.633 176.094 -0.534 0.000 1.035 108 V CA -0.767 61.155 62.300 -0.631 0.000 0.896 108 V CB 1.801 33.039 31.823 -0.974 0.000 0.986 108 V HN 0.638 nan 8.190 nan 0.000 0.447 109 I N 4.014 124.408 120.570 -0.293 0.000 2.389 109 I HA 0.469 4.639 4.170 0.000 0.000 0.288 109 I C -0.528 175.500 176.117 -0.147 0.000 0.999 109 I CA -0.197 61.011 61.300 -0.153 0.000 1.129 109 I CB 0.853 38.869 38.000 0.025 0.000 1.288 109 I HN 0.636 nan 8.210 nan 0.000 0.444 110 C N 7.615 126.892 119.300 -0.039 0.000 2.415 110 C HA 0.257 4.717 4.460 0.000 0.000 0.369 110 C C 1.444 176.563 174.990 0.215 0.000 1.279 110 C CA -0.547 58.505 59.018 0.057 0.000 1.886 110 C CB 0.019 27.821 27.740 0.102 0.000 2.468 110 C HN 0.806 nan 8.230 nan 0.000 0.553 111 F N 2.124 122.196 119.950 0.203 0.000 2.171 111 F HA -0.004 4.523 4.527 -0.000 0.000 0.300 111 F C 1.696 177.595 175.800 0.165 0.000 1.090 111 F CA 1.361 59.435 58.000 0.123 0.000 1.293 111 F CB -0.624 38.425 39.000 0.082 0.000 1.013 111 F HN 0.719 nan 8.300 nan 0.000 0.486 112 S N -2.259 113.732 115.700 0.485 0.000 2.615 112 S HA 0.368 4.838 4.470 0.000 0.000 0.268 112 S C -2.564 172.364 174.600 0.547 0.000 1.146 112 S CA -0.906 57.548 58.200 0.424 0.000 0.818 112 S CB 1.576 64.915 63.200 0.231 0.000 1.111 112 S HN -0.227 nan 8.310 nan 0.000 0.465 113 P HA 0.072 nan 4.420 nan 0.000 0.221 113 P C -0.030 177.405 177.300 0.225 0.000 1.150 113 P CA 0.828 63.960 63.100 0.054 0.000 0.800 113 P CB -0.393 31.105 31.700 -0.337 0.000 0.787 114 D N -0.112 120.376 120.400 0.146 0.000 2.367 114 D HA -0.074 4.566 4.640 0.000 0.000 0.255 114 D C 1.019 177.307 176.300 -0.020 0.000 1.300 114 D CA 0.046 54.097 54.000 0.084 0.000 0.959 114 D CB -0.235 40.589 40.800 0.040 0.000 1.064 114 D HN 0.134 nan 8.370 nan 0.000 0.509 115 H N 1.834 120.806 119.070 -0.163 0.000 2.518 115 H HA -0.132 4.424 4.556 0.000 0.000 0.292 115 H C 1.760 176.932 175.328 -0.260 0.000 1.068 115 H CA 1.970 57.759 56.048 -0.432 0.000 1.275 115 H CB 0.555 30.236 29.762 -0.135 0.000 1.375 115 H HN 0.304 nan 8.280 nan 0.000 0.563 116 S N -1.114 114.574 115.700 -0.019 0.000 2.535 116 S HA 0.131 4.601 4.470 0.000 0.000 0.214 116 S C 0.334 174.897 174.600 -0.062 0.000 0.980 116 S CA -0.580 57.603 58.200 -0.028 0.000 0.907 116 S CB 0.327 63.544 63.200 0.027 0.000 0.790 116 S HN 0.208 nan 8.310 nan 0.000 0.510 117 K N 3.095 123.455 120.400 -0.067 0.000 2.240 117 K HA 0.376 4.696 4.320 0.000 0.000 0.271 117 K C 0.054 176.640 176.600 -0.024 0.000 1.018 117 K CA -0.337 55.915 56.287 -0.057 0.000 0.874 117 K CB 1.610 34.080 32.500 -0.051 0.000 1.098 117 K HN 0.410 nan 8.250 nan 0.000 0.458 118 T N -0.540 114.001 114.554 -0.021 0.000 2.788 118 T HA 0.206 4.556 4.350 0.000 0.000 0.280 118 T C 1.647 176.376 174.700 0.047 0.000 0.984 118 T CA -0.849 61.283 62.100 0.055 0.000 0.972 118 T CB 0.523 69.427 68.868 0.059 0.000 1.039 118 T HN 0.405 nan 8.240 nan 0.000 0.530 119 L N 0.909 122.195 121.223 0.104 0.000 2.010 119 L HA -0.096 4.244 4.340 0.000 0.000 0.219 119 L C -0.164 176.701 176.870 -0.009 0.000 1.077 119 L CA 2.129 56.983 54.840 0.022 0.000 0.773 119 L CB -1.970 40.149 42.059 0.100 0.000 0.892 119 L HN 0.630 nan 8.230 nan 0.000 0.436 120 P HA -0.130 nan 4.420 nan 0.000 0.223 120 P C 0.998 178.200 177.300 -0.164 0.000 1.151 120 P CA 1.231 64.334 63.100 0.003 0.000 0.787 120 P CB -0.044 31.761 31.700 0.175 0.000 0.788 121 E N -0.754 119.303 120.200 -0.237 0.000 2.489 121 E HA 0.108 4.458 4.350 0.000 0.000 0.193 121 E C 0.444 176.941 176.600 -0.172 0.000 1.057 121 E CA -0.093 56.114 56.400 -0.321 0.000 0.866 121 E CB -0.062 29.452 29.700 -0.309 0.000 0.916 121 E HN 0.316 nan 8.360 nan 0.000 0.500 122 L N 0.929 122.083 121.223 -0.115 0.000 2.344 122 L HA 0.204 4.544 4.340 0.000 0.000 0.272 122 L C 0.680 177.499 176.870 -0.083 0.000 1.035 122 L CA -0.811 53.978 54.840 -0.085 0.000 0.807 122 L CB 1.525 43.538 42.059 -0.076 0.000 1.237 122 L HN -0.051 nan 8.230 nan 0.000 0.442 123 S N 0.630 116.289 115.700 -0.069 0.000 2.580 123 S HA 0.088 4.558 4.470 0.000 0.000 0.266 123 S C 1.076 175.635 174.600 -0.069 0.000 1.354 123 S CA -0.776 57.387 58.200 -0.062 0.000 1.008 123 S CB 1.116 64.287 63.200 -0.048 0.000 0.898 123 S HN 0.355 nan 8.310 nan 0.000 0.555 124 V N 1.839 121.717 119.914 -0.060 0.000 2.490 124 V HA -0.137 3.983 4.120 0.000 0.000 0.250 124 V C 2.801 178.855 176.094 -0.067 0.000 1.061 124 V CA 2.183 64.445 62.300 -0.064 0.000 1.064 124 V CB -1.662 30.134 31.823 -0.046 0.000 0.670 124 V HN 1.002 nan 8.190 nan 0.000 0.461 125 A N -0.098 122.689 122.820 -0.055 0.000 1.873 125 A HA -0.070 4.250 4.320 0.000 0.000 0.215 125 A C 2.444 179.989 177.584 -0.066 0.000 1.186 125 A CA 1.852 53.858 52.037 -0.051 0.000 0.616 125 A CB -0.747 18.231 19.000 -0.036 0.000 0.823 125 A HN 0.549 nan 8.150 nan 0.000 0.442 126 A N -0.150 122.630 122.820 -0.067 0.000 1.908 126 A HA -0.076 4.244 4.320 0.000 0.000 0.218 126 A C 2.178 179.684 177.584 -0.130 0.000 1.181 126 A CA 1.561 53.555 52.037 -0.072 0.000 0.627 126 A CB -0.653 18.315 19.000 -0.053 0.000 0.818 126 A HN 0.475 nan 8.150 nan 0.000 0.445 127 L N -0.794 120.338 121.223 -0.152 0.000 2.046 127 L HA -0.166 4.174 4.340 0.000 0.000 0.208 127 L C 2.774 179.497 176.870 -0.245 0.000 1.077 127 L CA 1.766 56.470 54.840 -0.226 0.000 0.747 127 L CB -0.952 41.000 42.059 -0.178 0.000 0.896 127 L HN 0.348 nan 8.230 nan 0.000 0.432 128 T N -0.796 113.660 114.554 -0.162 0.000 2.759 128 T HA -0.199 4.151 4.350 0.000 0.000 0.269 128 T C 1.712 176.316 174.700 -0.160 0.000 1.042 128 T CA 1.321 63.337 62.100 -0.140 0.000 1.140 128 T CB -0.171 68.647 68.868 -0.084 0.000 0.864 128 T HN 0.406 nan 8.240 nan 0.000 0.455 129 E N 0.358 120.470 120.200 -0.146 0.000 2.106 129 E HA -0.042 4.308 4.350 0.000 0.000 0.192 129 E C 2.113 178.585 176.600 -0.214 0.000 0.984 129 E CA 0.760 57.082 56.400 -0.129 0.000 0.806 129 E CB -0.248 29.408 29.700 -0.073 0.000 0.750 129 E HN 0.485 nan 8.360 nan 0.000 0.458 130 I N 0.532 120.898 120.570 -0.340 0.000 2.179 130 I HA -0.261 3.909 4.170 0.000 0.000 0.242 130 I C 2.313 177.939 176.117 -0.819 0.000 1.088 130 I CA 0.774 61.708 61.300 -0.609 0.000 1.357 130 I CB -0.195 37.287 38.000 -0.863 0.000 1.051 130 I HN -0.031 nan 8.210 nan 0.000 0.409 131 V N 0.910 120.448 119.914 -0.627 0.000 2.282 131 V HA -0.339 3.781 4.120 0.000 0.000 0.249 131 V C 2.407 178.407 176.094 -0.157 0.000 1.057 131 V CA 1.977 64.068 62.300 -0.349 0.000 1.032 131 V CB -0.857 30.872 31.823 -0.158 0.000 0.645 131 V HN 0.409 nan 8.190 nan 0.000 0.447 132 K N -0.093 120.217 120.400 -0.151 0.000 2.063 132 K HA -0.184 4.136 4.320 0.000 0.000 0.208 132 K C 2.208 178.776 176.600 -0.054 0.000 1.048 132 K CA 2.010 58.250 56.287 -0.078 0.000 0.928 132 K CB -0.584 31.876 32.500 -0.066 0.000 0.713 132 K HN 0.484 nan 8.250 nan 0.000 0.442 133 T N 0.232 114.728 114.554 -0.097 0.000 2.788 133 T HA -0.147 4.203 4.350 0.000 0.000 0.268 133 T C 1.342 176.087 174.700 0.075 0.000 1.044 133 T CA 1.044 63.121 62.100 -0.039 0.000 1.139 133 T CB -0.177 68.653 68.868 -0.063 0.000 0.867 133 T HN 0.297 nan 8.240 nan 0.000 0.454 134 W N 2.067 123.329 121.300 -0.064 0.000 2.335 134 W HA -0.073 4.587 4.660 0.000 0.000 0.311 134 W C 2.427 178.868 176.519 -0.130 0.000 1.213 134 W CA 0.533 57.817 57.345 -0.101 0.000 1.274 134 W CB -1.259 28.101 29.460 -0.167 0.000 1.148 134 W HN 0.440 nan 8.180 nan 0.000 0.498 135 Q N -0.238 119.627 119.800 0.107 0.000 2.050 135 Q HA -0.221 4.119 4.340 0.000 0.000 0.202 135 Q C 2.172 178.173 176.000 0.002 0.000 0.980 135 Q CA 1.973 57.783 55.803 0.013 0.000 0.840 135 Q CB -0.647 28.087 28.738 -0.007 0.000 0.898 135 Q HN 0.423 nan 8.270 nan 0.000 0.424 136 E N 0.601 120.804 120.200 0.005 0.000 2.058 136 E HA -0.267 4.083 4.350 0.000 0.000 0.194 136 E C 1.923 178.508 176.600 -0.024 0.000 0.997 136 E CA 1.071 57.462 56.400 -0.014 0.000 0.801 136 E CB 0.030 29.723 29.700 -0.013 0.000 0.746 136 E HN 0.268 nan 8.360 nan 0.000 0.450 137 Q N 0.274 120.074 119.800 0.000 0.000 2.084 137 Q HA -0.103 4.237 4.340 0.000 0.000 0.202 137 Q C 2.317 178.287 176.000 -0.050 0.000 0.978 137 Q CA 2.039 57.834 55.803 -0.013 0.000 0.844 137 Q CB -0.672 28.085 28.738 0.033 0.000 0.898 137 Q HN 0.385 nan 8.270 nan 0.000 0.426 138 T N 1.347 115.876 114.554 -0.042 0.000 2.674 138 T HA -0.112 4.238 4.350 0.000 0.000 0.265 138 T C 1.881 176.488 174.700 -0.154 0.000 1.039 138 T CA 1.605 63.667 62.100 -0.063 0.000 1.150 138 T CB -0.374 68.483 68.868 -0.018 0.000 0.864 138 T HN 0.420 nan 8.240 nan 0.000 0.427 139 A N 1.397 124.156 122.820 -0.101 0.000 1.908 139 A HA -0.201 4.119 4.320 0.000 0.000 0.218 139 A C 2.252 179.674 177.584 -0.271 0.000 1.181 139 A CA 2.101 54.041 52.037 -0.163 0.000 0.627 139 A CB -0.663 18.299 19.000 -0.063 0.000 0.818 139 A HN 0.651 nan 8.150 nan 0.000 0.445 140 E N -0.195 119.895 120.200 -0.183 0.000 2.028 140 E HA -0.141 4.209 4.350 0.000 0.000 0.191 140 E C 1.975 178.455 176.600 -0.200 0.000 0.988 140 E CA 1.133 57.435 56.400 -0.163 0.000 0.799 140 E CB -0.221 29.422 29.700 -0.095 0.000 0.755 140 E HN 0.607 nan 8.360 nan 0.000 0.447 141 L N 0.349 121.464 121.223 -0.181 0.000 2.141 141 L HA -0.049 4.291 4.340 0.000 0.000 0.209 141 L C 2.626 179.343 176.870 -0.256 0.000 1.094 141 L CA 1.040 55.816 54.840 -0.108 0.000 0.763 141 L CB -0.491 41.557 42.059 -0.018 0.000 0.908 141 L HN 0.284 nan 8.230 nan 0.000 0.437 142 G N -0.125 108.265 108.800 -0.684 0.000 2.470 142 G HA2 -0.224 3.736 3.960 0.000 0.000 0.220 142 G HA3 -0.224 3.736 3.960 0.000 0.000 0.220 142 G C 1.659 176.028 174.900 -0.885 0.000 1.121 142 G CA 0.393 44.596 45.100 -1.496 0.000 0.766 142 G HN 0.324 nan 8.290 nan 0.000 0.553 143 K N -0.378 119.694 120.400 -0.545 0.000 2.211 143 K HA -0.019 4.301 4.320 0.000 0.000 0.203 143 K C 2.300 178.743 176.600 -0.261 0.000 1.050 143 K CA 1.442 57.543 56.287 -0.311 0.000 0.945 143 K CB 0.047 32.414 32.500 -0.221 0.000 0.732 143 K HN 0.252 nan 8.250 nan 0.000 0.451 144 T N -0.971 113.387 114.554 -0.327 0.000 3.038 144 T HA 0.086 4.436 4.350 0.000 0.000 0.244 144 T C -0.225 174.117 174.700 -0.596 0.000 1.016 144 T CA 0.399 62.203 62.100 -0.493 0.000 1.098 144 T CB 0.146 68.610 68.868 -0.672 0.000 0.954 144 T HN -0.035 nan 8.240 nan 0.000 0.469 145 Y N 0.883 121.134 120.300 -0.081 0.000 2.429 145 Y HA 0.391 4.941 4.550 0.000 0.000 0.342 145 Y C -1.967 173.976 175.900 0.071 0.000 1.004 145 Y CA -2.848 55.249 58.100 -0.006 0.000 1.075 145 Y CB 1.278 39.727 38.460 -0.018 0.000 1.214 145 Y HN -0.130 nan 8.280 nan 0.000 0.455 146 P HA -0.139 nan 4.420 nan 0.000 0.221 146 P C -0.127 177.402 177.300 0.381 0.000 1.150 146 P CA 1.408 64.695 63.100 0.312 0.000 0.800 146 P CB 0.666 32.519 31.700 0.255 0.000 0.787 147 W N 1.047 122.402 121.300 0.091 0.000 2.475 147 W HA 0.411 5.071 4.660 0.000 0.000 0.320 147 W C -1.661 174.877 176.519 0.030 0.000 1.022 147 W CA -0.577 56.776 57.345 0.013 0.000 1.240 147 W CB 1.924 31.319 29.460 -0.109 0.000 1.328 147 W HN -0.480 nan 8.180 nan 0.000 0.439 148 V N 5.960 125.506 119.914 -0.612 0.000 2.334 148 V HA 0.101 4.221 4.120 0.000 0.000 0.281 148 V C -0.163 175.568 176.094 -0.605 0.000 1.016 148 V CA -0.517 61.536 62.300 -0.412 0.000 0.832 148 V CB 1.295 33.004 31.823 -0.190 0.000 0.999 148 V HN 0.427 nan 8.190 nan 0.000 0.439 149 Q N 4.378 124.064 119.800 -0.189 0.000 2.431 149 Q HA 0.476 4.816 4.340 0.000 0.000 0.249 149 Q C -0.941 175.159 176.000 0.166 0.000 1.025 149 Q CA -0.122 55.723 55.803 0.070 0.000 0.835 149 Q CB 1.509 30.476 28.738 0.382 0.000 1.207 149 Q HN 0.592 nan 8.270 nan 0.000 0.490 150 V N 6.546 126.489 119.914 0.049 0.000 2.465 150 V HA 0.638 4.758 4.120 0.000 0.000 0.279 150 V C -0.183 175.951 176.094 0.067 0.000 1.045 150 V CA -0.226 62.062 62.300 -0.021 0.000 0.938 150 V CB 0.103 31.799 31.823 -0.212 0.000 0.986 150 V HN 0.720 nan 8.190 nan 0.000 0.467 151 F N 1.864 121.749 119.950 -0.107 0.000 2.789 151 F HA 0.858 5.385 4.527 0.000 0.000 0.319 151 F C -0.869 174.929 175.800 -0.005 0.000 1.168 151 F CA -1.136 56.785 58.000 -0.133 0.000 0.934 151 F CB 1.965 40.861 39.000 -0.174 0.000 1.375 151 F HN 0.476 nan 8.300 nan 0.000 0.480 152 E N 1.045 121.360 120.200 0.192 0.000 2.321 152 E HA 0.342 4.692 4.350 0.000 0.000 0.281 152 E C -2.116 174.640 176.600 0.259 0.000 0.910 152 E CA -0.868 55.641 56.400 0.181 0.000 0.770 152 E CB 1.537 31.482 29.700 0.409 0.000 1.225 152 E HN 0.683 nan 8.360 nan 0.000 0.417 153 N N 3.918 122.712 118.700 0.155 0.000 2.511 153 N HA 0.231 4.971 4.740 0.000 0.000 0.249 153 N C -1.297 174.201 175.510 -0.021 0.000 0.971 153 N CA -0.399 52.707 53.050 0.093 0.000 0.938 153 N CB 1.601 40.141 38.487 0.087 0.000 1.131 153 N HN 0.366 nan 8.380 nan 0.000 0.505 154 K N 1.587 121.906 120.400 -0.136 0.000 2.307 154 K HA 0.590 4.910 4.320 0.000 0.000 0.263 154 K C -0.190 176.274 176.600 -0.227 0.000 0.973 154 K CA -0.401 55.737 56.287 -0.248 0.000 0.846 154 K CB 0.772 32.901 32.500 -0.618 0.000 1.100 154 K HN 0.652 nan 8.250 nan 0.000 0.438 155 G N 2.102 110.816 108.800 -0.142 0.000 2.675 155 G HA2 -0.105 3.855 3.960 0.000 0.000 0.686 155 G HA3 -0.105 3.855 3.960 0.000 0.000 0.686 155 G C 0.394 175.244 174.900 -0.084 0.000 1.215 155 G CA -0.385 44.647 45.100 -0.113 0.000 0.777 155 G HN 0.689 nan 8.290 nan 0.000 0.638 156 A N 0.632 123.417 122.820 -0.059 0.000 1.978 156 A HA 0.286 4.606 4.320 0.000 0.000 0.220 156 A C 2.842 180.395 177.584 -0.052 0.000 1.170 156 A CA 3.007 55.020 52.037 -0.039 0.000 0.636 156 A CB -0.598 18.390 19.000 -0.019 0.000 0.810 156 A HN 2.489 nan 8.150 nan 0.000 0.448 157 A N -1.262 121.508 122.820 -0.083 0.000 2.067 157 A HA 0.052 4.372 4.320 0.000 0.000 0.219 157 A C 1.703 179.211 177.584 -0.126 0.000 1.158 157 A CA 1.363 53.333 52.037 -0.111 0.000 0.661 157 A CB -0.280 18.625 19.000 -0.158 0.000 0.801 157 A HN 0.415 nan 8.150 nan 0.000 0.452 158 M N -0.959 118.569 119.600 -0.120 0.000 2.549 158 M HA 0.222 4.702 4.480 0.000 0.000 0.273 158 M C 1.194 177.458 176.300 -0.061 0.000 1.213 158 M CA 0.589 55.820 55.300 -0.114 0.000 0.976 158 M CB -0.657 31.860 32.600 -0.139 0.000 1.457 158 M HN 0.648 nan 8.290 nan 0.000 0.485 159 G N 1.707 110.482 108.800 -0.042 0.000 2.153 159 G HA2 -0.283 3.677 3.960 0.000 0.000 0.252 159 G HA3 -0.283 3.677 3.960 0.000 0.000 0.252 159 G C 0.368 175.273 174.900 0.009 0.000 0.994 159 G CA 0.330 45.424 45.100 -0.009 0.000 0.698 159 G HN 0.735 nan 8.290 nan 0.000 0.521 160 C N 1.041 120.338 119.300 -0.005 0.000 2.642 160 C HA 0.650 5.110 4.460 0.000 0.000 0.420 160 C C 1.824 176.826 174.990 0.021 0.000 1.349 160 C CA 0.638 59.659 59.018 0.005 0.000 1.821 160 C CB 0.758 28.484 27.740 -0.023 0.000 2.637 160 C HN 1.270 nan 8.230 nan 0.000 0.605 161 S N 2.077 117.801 115.700 0.040 0.000 2.539 161 S HA 0.223 4.693 4.470 0.000 0.000 0.221 161 S C 0.041 174.682 174.600 0.068 0.000 0.987 161 S CA -0.199 58.030 58.200 0.049 0.000 0.929 161 S CB -0.413 62.815 63.200 0.048 0.000 0.832 161 S HN 0.989 nan 8.310 nan 0.000 0.492 162 N N 1.260 119.998 118.700 0.064 0.000 2.493 162 N HA 0.268 5.008 4.740 0.000 0.000 0.279 162 N C -2.813 172.721 175.510 0.041 0.000 1.082 162 N CA -1.135 51.966 53.050 0.084 0.000 0.963 162 N CB 2.135 40.713 38.487 0.151 0.000 1.627 162 N HN -0.115 nan 8.380 nan 0.000 0.499 163 P HA -0.018 nan 4.420 nan 0.000 0.230 163 P C 0.096 177.275 177.300 -0.202 0.000 1.158 163 P CA 0.653 63.715 63.100 -0.063 0.000 0.769 163 P CB 0.025 31.705 31.700 -0.034 0.000 0.807 164 H N 2.059 120.990 119.070 -0.230 0.000 2.964 164 H HA 0.155 4.711 4.556 0.000 0.000 0.328 164 H C -1.871 173.341 175.328 -0.194 0.000 1.030 164 H CA -1.163 54.704 56.048 -0.303 0.000 1.445 164 H CB 0.103 29.842 29.762 -0.038 0.000 1.449 164 H HN -0.033 nan 8.280 nan 0.000 0.581 165 P HA 0.180 nan 4.420 nan 0.000 0.267 165 P C -0.197 176.901 177.300 -0.337 0.000 1.209 165 P CA 0.422 63.440 63.100 -0.136 0.000 0.763 165 P CB 0.970 32.678 31.700 0.014 0.000 0.816 166 G N 1.140 109.402 108.800 -0.897 0.000 2.320 166 G HA2 0.573 4.533 3.960 0.000 0.000 0.296 166 G HA3 0.573 4.533 3.960 0.000 0.000 0.296 166 G C -1.159 173.060 174.900 -1.136 0.000 1.306 166 G CA -0.057 44.057 45.100 -1.642 0.000 0.836 166 G HN 0.667 nan 8.290 nan 0.000 0.517 167 G N -1.795 106.599 108.800 -0.677 0.000 3.135 167 G HA2 0.733 4.693 3.960 0.000 0.000 0.278 167 G HA3 0.733 4.693 3.960 0.000 0.000 0.278 167 G C -1.280 173.418 174.900 -0.336 0.000 1.302 167 G CA -0.360 44.585 45.100 -0.258 0.000 0.880 167 G HN 0.683 nan 8.290 nan 0.000 0.574 168 Q N -1.288 118.181 119.800 -0.551 0.000 2.462 168 Q HA 0.546 4.886 4.340 0.000 0.000 0.285 168 Q C -1.804 173.885 176.000 -0.517 0.000 1.035 168 Q CA -0.682 54.761 55.803 -0.599 0.000 0.799 168 Q CB 2.922 31.165 28.738 -0.826 0.000 1.452 168 Q HN 0.389 nan 8.270 nan 0.000 0.404 169 I N 0.465 120.956 120.570 -0.133 0.000 2.468 169 I HA 0.365 4.535 4.170 0.000 0.000 0.284 169 I C -1.469 174.849 176.117 0.336 0.000 1.038 169 I CA -0.236 61.097 61.300 0.056 0.000 1.083 169 I CB 0.966 38.974 38.000 0.013 0.000 1.223 169 I HN 0.357 nan 8.210 nan 0.000 0.443 170 W N 5.531 126.886 121.300 0.093 0.000 2.361 170 W HA 0.812 5.472 4.660 0.000 0.000 0.314 170 W C -0.100 176.404 176.519 -0.025 0.000 1.041 170 W CA -1.339 56.051 57.345 0.075 0.000 1.241 170 W CB 1.772 31.348 29.460 0.194 0.000 1.279 170 W HN 0.532 nan 8.180 nan 0.000 0.436 171 A N 4.028 126.847 122.820 -0.001 0.000 2.324 171 A HA 0.779 5.099 4.320 0.000 0.000 0.330 171 A C -0.479 176.872 177.584 -0.388 0.000 1.165 171 A CA -0.732 51.189 52.037 -0.194 0.000 0.813 171 A CB 0.757 19.565 19.000 -0.320 0.000 1.197 171 A HN 0.718 nan 8.150 nan 0.000 0.484 172 N N 0.182 118.706 118.700 -0.294 0.000 2.238 172 N HA 0.342 5.082 4.740 0.000 0.000 0.302 172 N C 0.477 175.897 175.510 -0.149 0.000 1.072 172 N CA -0.200 52.568 53.050 -0.469 0.000 0.792 172 N CB 1.922 39.774 38.487 -1.058 0.000 1.425 172 N HN 0.606 nan 8.380 nan 0.000 0.478 173 S N 0.364 116.116 115.700 0.087 0.000 2.660 173 S HA 0.077 4.547 4.470 0.000 0.000 0.223 173 S C 0.003 174.816 174.600 0.356 0.000 0.963 173 S CA 0.151 58.584 58.200 0.388 0.000 0.932 173 S CB -0.844 62.615 63.200 0.432 0.000 0.775 173 S HN 0.549 nan 8.310 nan 0.000 0.531 174 F N -1.683 118.385 119.950 0.197 0.000 2.685 174 F HA 0.655 5.182 4.527 0.000 0.000 0.315 174 F C -1.112 174.769 175.800 0.135 0.000 1.126 174 F CA -1.900 56.184 58.000 0.141 0.000 0.950 174 F CB 0.793 39.845 39.000 0.086 0.000 1.360 174 F HN -0.240 nan 8.300 nan 0.000 0.469 175 L N 3.883 125.241 121.223 0.224 0.000 2.283 175 L HA 0.373 4.713 4.340 0.000 0.000 0.287 175 L C -2.081 174.828 176.870 0.064 0.000 1.073 175 L CA -1.664 53.169 54.840 -0.012 0.000 0.822 175 L CB 0.746 42.795 42.059 -0.016 0.000 1.186 175 L HN 0.411 nan 8.230 nan 0.000 0.436 176 P HA 0.093 nan 4.420 nan 0.000 0.273 176 P C 0.251 177.507 177.300 -0.072 0.000 1.250 176 P CA -0.432 62.724 63.100 0.093 0.000 0.793 176 P CB 0.779 32.487 31.700 0.015 0.000 1.011 177 N N 0.815 119.510 118.700 -0.007 0.000 2.064 177 N HA -0.218 4.522 4.740 0.000 0.000 0.200 177 N C 1.417 176.860 175.510 -0.110 0.000 1.028 177 N CA 1.663 54.683 53.050 -0.050 0.000 0.880 177 N CB -0.722 37.748 38.487 -0.028 0.000 1.062 177 N HN 0.513 nan 8.380 nan 0.000 0.454 178 E N 0.815 120.938 120.200 -0.127 0.000 2.118 178 E HA -0.085 4.265 4.350 0.000 0.000 0.195 178 E C 1.963 178.398 176.600 -0.274 0.000 0.992 178 E CA 0.983 57.293 56.400 -0.150 0.000 0.804 178 E CB -0.407 29.258 29.700 -0.059 0.000 0.741 178 E HN 0.424 nan 8.360 nan 0.000 0.458 179 A N 1.549 124.074 122.820 -0.492 0.000 1.873 179 A HA -0.183 4.137 4.320 0.000 0.000 0.215 179 A C 2.175 179.601 177.584 -0.264 0.000 1.186 179 A CA 1.504 53.122 52.037 -0.698 0.000 0.616 179 A CB -0.394 17.628 19.000 -1.629 0.000 0.823 179 A HN 0.148 nan 8.150 nan 0.000 0.442 180 E N 0.288 120.361 120.200 -0.211 0.000 2.070 180 E HA -0.263 4.087 4.350 0.000 0.000 0.197 180 E C 2.235 178.811 176.600 -0.039 0.000 1.004 180 E CA 1.713 58.072 56.400 -0.069 0.000 0.805 180 E CB -0.288 29.385 29.700 -0.046 0.000 0.744 180 E HN 0.596 nan 8.360 nan 0.000 0.451 181 R N 0.295 120.750 120.500 -0.075 0.000 2.073 181 R HA -0.108 4.232 4.340 0.000 0.000 0.234 181 R C 2.397 178.641 176.300 -0.094 0.000 1.134 181 R CA 1.734 57.787 56.100 -0.078 0.000 0.952 181 R CB -0.064 30.180 30.300 -0.094 0.000 0.850 181 R HN 0.185 nan 8.270 nan 0.000 0.433 182 E N -0.061 120.080 120.200 -0.099 0.000 2.110 182 E HA -0.220 4.130 4.350 0.000 0.000 0.193 182 E C 1.502 177.974 176.600 -0.214 0.000 0.988 182 E CA 1.457 57.766 56.400 -0.152 0.000 0.804 182 E CB -0.089 29.563 29.700 -0.079 0.000 0.745 182 E HN 0.425 nan 8.360 nan 0.000 0.458 183 D N 0.783 121.205 120.400 0.038 0.000 2.097 183 D HA -0.182 4.458 4.640 0.000 0.000 0.195 183 D C 2.071 178.395 176.300 0.041 0.000 0.989 183 D CA 1.218 55.353 54.000 0.225 0.000 0.827 183 D CB 0.042 41.139 40.800 0.495 0.000 0.966 183 D HN -0.033 nan 8.370 nan 0.000 0.456 184 R N -0.352 120.144 120.500 -0.007 0.000 2.075 184 R HA -0.014 4.326 4.340 0.000 0.000 0.232 184 R C 2.375 178.618 176.300 -0.096 0.000 1.126 184 R CA 0.986 57.052 56.100 -0.056 0.000 0.963 184 R CB -0.230 30.048 30.300 -0.036 0.000 0.858 184 R HN 0.256 nan 8.270 nan 0.000 0.435 185 L N 0.282 121.440 121.223 -0.109 0.000 2.093 185 L HA -0.118 4.222 4.340 0.000 0.000 0.208 185 L C 2.620 179.428 176.870 -0.103 0.000 1.085 185 L CA 1.290 56.067 54.840 -0.105 0.000 0.755 185 L CB -0.410 41.566 42.059 -0.137 0.000 0.904 185 L HN 0.305 nan 8.230 nan 0.000 0.435 186 Q N 0.030 119.721 119.800 -0.181 0.000 2.167 186 Q HA -0.232 4.108 4.340 0.000 0.000 0.202 186 Q C 2.207 178.192 176.000 -0.024 0.000 0.970 186 Q CA 1.370 57.081 55.803 -0.153 0.000 0.855 186 Q CB 0.070 28.595 28.738 -0.355 0.000 0.911 186 Q HN 0.342 nan 8.270 nan 0.000 0.438 187 K N 0.983 121.224 120.400 -0.265 0.000 2.025 187 K HA -0.176 4.144 4.320 0.000 0.000 0.207 187 K C 1.638 178.179 176.600 -0.098 0.000 1.049 187 K CA 1.453 57.417 56.287 -0.538 0.000 0.933 187 K CB 0.138 32.203 32.500 -0.725 0.000 0.714 187 K HN 0.140 nan 8.250 nan 0.000 0.438 188 E N -0.659 119.510 120.200 -0.051 0.000 2.153 188 E HA -0.239 4.111 4.350 0.000 0.000 0.194 188 E C 1.837 178.475 176.600 0.064 0.000 0.988 188 E CA 1.288 57.691 56.400 0.005 0.000 0.811 188 E CB -0.203 29.495 29.700 -0.004 0.000 0.746 188 E HN 0.404 nan 8.360 nan 0.000 0.466 189 Y N 0.367 120.658 120.300 -0.016 0.000 2.200 189 Y HA -0.230 4.320 4.550 0.000 0.000 0.290 189 Y C 1.974 177.897 175.900 0.039 0.000 1.137 189 Y CA 1.329 59.429 58.100 0.001 0.000 1.163 189 Y CB -0.344 38.109 38.460 -0.011 0.000 0.988 189 Y HN -0.003 nan 8.280 nan 0.000 0.518 190 F N 0.652 120.724 119.950 0.204 0.000 2.102 190 F HA -0.165 4.362 4.527 0.000 0.000 0.298 190 F C 2.448 178.252 175.800 0.006 0.000 1.105 190 F CA 1.806 59.888 58.000 0.138 0.000 1.239 190 F CB -0.873 38.235 39.000 0.180 0.000 0.991 190 F HN 0.094 nan 8.300 nan 0.000 0.474 191 A N -0.630 122.271 122.820 0.134 0.000 2.032 191 A HA -0.248 4.072 4.320 0.000 0.000 0.221 191 A C 2.147 179.675 177.584 -0.094 0.000 1.165 191 A CA 2.234 54.288 52.037 0.029 0.000 0.645 191 A CB -0.706 18.315 19.000 0.035 0.000 0.807 191 A HN 0.603 nan 8.150 nan 0.000 0.453 192 E N -1.675 118.431 120.200 -0.157 0.000 2.244 192 E HA -0.030 4.320 4.350 0.000 0.000 0.196 192 E C 1.829 178.257 176.600 -0.287 0.000 0.939 192 E CA 0.386 56.663 56.400 -0.204 0.000 0.884 192 E CB 0.100 29.661 29.700 -0.231 0.000 0.850 192 E HN 0.596 nan 8.360 nan 0.000 0.481 193 Q N 0.124 119.673 119.800 -0.418 0.000 2.396 193 Q HA 0.047 4.387 4.340 0.000 0.000 0.209 193 Q C 0.088 175.863 176.000 -0.375 0.000 0.906 193 Q CA 0.310 55.856 55.803 -0.428 0.000 0.927 193 Q CB 0.639 28.962 28.738 -0.692 0.000 1.069 193 Q HN -0.021 nan 8.270 nan 0.000 0.523 194 K N 0.599 120.676 120.400 -0.538 0.000 3.069 194 K HA -0.126 4.194 4.320 0.000 0.000 0.267 194 K C -0.395 175.785 176.600 -0.699 0.000 1.082 194 K CA 0.697 56.544 56.287 -0.733 0.000 0.782 194 K CB -2.232 30.045 32.500 -0.371 0.000 1.230 194 K HN 0.242 nan 8.250 nan 0.000 0.488 195 S N -0.623 114.715 115.700 -0.604 0.000 2.537 195 S HA 0.576 5.046 4.470 0.000 0.000 0.271 195 S C -2.935 171.865 174.600 0.334 0.000 1.148 195 S CA -1.196 56.952 58.200 -0.086 0.000 0.868 195 S CB 1.946 65.153 63.200 0.012 0.000 1.115 195 S HN -0.136 nan 8.310 nan 0.000 0.461 196 P HA 0.211 nan 4.420 nan 0.000 0.281 196 P C 1.033 178.359 177.300 0.044 0.000 1.252 196 P CA -0.413 62.865 63.100 0.298 0.000 0.778 196 P CB 0.453 32.126 31.700 -0.046 0.000 0.895 197 M N 3.960 123.383 119.600 -0.294 0.000 2.163 197 M HA -0.227 4.253 4.480 0.000 0.000 0.258 197 M C 1.214 177.301 176.300 -0.354 0.000 1.071 197 M CA 2.299 57.019 55.300 -0.967 0.000 1.093 197 M CB -0.736 31.256 32.600 -1.014 0.000 1.285 197 M HN 0.229 nan 8.290 nan 0.000 0.420 198 L N -0.528 120.586 121.223 -0.183 0.000 2.191 198 L HA -0.166 4.174 4.340 0.000 0.000 0.212 198 L C 2.304 179.221 176.870 0.079 0.000 1.103 198 L CA 0.462 55.312 54.840 0.016 0.000 0.769 198 L CB -0.747 41.327 42.059 0.024 0.000 0.908 198 L HN 0.251 nan 8.230 nan 0.000 0.438 199 V N -0.107 119.811 119.914 0.007 0.000 2.307 199 V HA -0.265 3.855 4.120 0.000 0.000 0.245 199 V C 2.109 178.226 176.094 0.039 0.000 1.045 199 V CA 1.931 64.235 62.300 0.007 0.000 1.024 199 V CB -0.402 31.373 31.823 -0.081 0.000 0.651 199 V HN 0.413 nan 8.190 nan 0.000 0.449 200 D N -1.127 119.309 120.400 0.061 0.000 2.144 200 D HA -0.191 4.449 4.640 0.000 0.000 0.199 200 D C 1.906 178.275 176.300 0.114 0.000 0.984 200 D CA 1.286 55.344 54.000 0.097 0.000 0.834 200 D CB -0.332 40.571 40.800 0.172 0.000 0.955 200 D HN 0.540 nan 8.370 nan 0.000 0.465 201 Y N 1.637 121.941 120.300 0.007 0.000 2.165 201 Y HA -0.239 4.311 4.550 0.000 0.000 0.286 201 Y C 2.199 178.118 175.900 0.031 0.000 1.155 201 Y CA 0.990 59.113 58.100 0.039 0.000 1.164 201 Y CB -0.508 38.003 38.460 0.085 0.000 0.978 201 Y HN -0.189 nan 8.280 nan 0.000 0.513 202 V N 0.412 120.287 119.914 -0.065 0.000 2.343 202 V HA -0.325 3.795 4.120 0.000 0.000 0.247 202 V C 2.441 178.456 176.094 -0.131 0.000 1.051 202 V CA 2.082 64.297 62.300 -0.142 0.000 1.036 202 V CB -0.669 31.131 31.823 -0.038 0.000 0.654 202 V HN 0.372 nan 8.190 nan 0.000 0.451 203 Q N -0.161 119.603 119.800 -0.060 0.000 2.061 203 Q HA -0.169 4.171 4.340 0.000 0.000 0.204 203 Q C 2.457 178.419 176.000 -0.063 0.000 0.984 203 Q CA 1.548 57.326 55.803 -0.041 0.000 0.846 203 Q CB -0.521 28.215 28.738 -0.002 0.000 0.902 203 Q HN 0.496 nan 8.270 nan 0.000 0.421 204 R N 0.671 121.129 120.500 -0.070 0.000 2.083 204 R HA -0.107 4.233 4.340 0.000 0.000 0.237 204 R C 1.957 178.173 176.300 -0.140 0.000 1.137 204 R CA 0.966 57.023 56.100 -0.073 0.000 0.951 204 R CB -0.343 29.941 30.300 -0.026 0.000 0.851 204 R HN 0.384 nan 8.270 nan 0.000 0.434 205 E N 0.810 120.842 120.200 -0.280 0.000 2.150 205 E HA -0.092 4.258 4.350 0.000 0.000 0.193 205 E C 2.248 178.760 176.600 -0.147 0.000 0.985 205 E CA 0.621 56.859 56.400 -0.270 0.000 0.814 205 E CB -0.153 29.283 29.700 -0.441 0.000 0.752 205 E HN 0.331 nan 8.360 nan 0.000 0.466 206 L N 0.464 121.614 121.223 -0.121 0.000 2.046 206 L HA -0.148 4.192 4.340 0.000 0.000 0.208 206 L C 2.533 179.372 176.870 -0.053 0.000 1.077 206 L CA 1.211 56.007 54.840 -0.073 0.000 0.747 206 L CB -0.566 41.459 42.059 -0.056 0.000 0.896 206 L HN 0.049 nan 8.230 nan 0.000 0.432 207 A N -1.048 121.742 122.820 -0.049 0.000 2.067 207 A HA -0.209 4.111 4.320 0.000 0.000 0.219 207 A C 2.006 179.575 177.584 -0.026 0.000 1.158 207 A CA 1.789 53.807 52.037 -0.031 0.000 0.661 207 A CB -0.320 18.666 19.000 -0.024 0.000 0.801 207 A HN 0.438 nan 8.150 nan 0.000 0.452 208 D N -2.367 118.012 120.400 -0.036 0.000 2.584 208 D HA 0.216 4.856 4.640 0.000 0.000 0.254 208 D C 1.688 177.976 176.300 -0.019 0.000 1.085 208 D CA 1.874 55.862 54.000 -0.021 0.000 0.971 208 D CB 0.293 41.080 40.800 -0.021 0.000 1.103 208 D HN 0.484 nan 8.370 nan 0.000 0.453 209 G N 0.110 108.891 108.800 -0.032 0.000 2.268 209 G HA2 -0.357 3.603 3.960 0.000 0.000 0.240 209 G HA3 -0.357 3.603 3.960 0.000 0.000 0.240 209 G C 1.278 176.169 174.900 -0.015 0.000 1.010 209 G CA 1.332 46.416 45.100 -0.027 0.000 0.618 209 G HN 0.499 nan 8.290 nan 0.000 0.516 210 S N 0.088 115.788 115.700 -0.000 0.000 2.419 210 S HA -0.030 4.440 4.470 0.000 0.000 0.235 210 S C 1.867 176.476 174.600 0.014 0.000 1.019 210 S CA 1.602 59.809 58.200 0.013 0.000 0.982 210 S CB -0.186 63.033 63.200 0.032 0.000 0.789 210 S HN 0.621 nan 8.310 nan 0.000 0.490 211 R N 0.899 121.404 120.500 0.009 0.000 2.362 211 R HA 0.221 4.561 4.340 0.000 0.000 0.227 211 R C -0.241 176.052 176.300 -0.011 0.000 0.905 211 R CA 0.059 56.164 56.100 0.009 0.000 1.067 211 R CB 0.288 30.603 30.300 0.025 0.000 1.078 211 R HN 0.282 nan 8.270 nan 0.000 0.516 212 T N 0.169 114.708 114.554 -0.026 0.000 2.901 212 T HA 0.085 4.435 4.350 0.000 0.000 0.301 212 T C 1.130 175.807 174.700 -0.038 0.000 1.012 212 T CA -0.112 61.967 62.100 -0.035 0.000 1.135 212 T CB 2.063 70.907 68.868 -0.040 0.000 0.936 212 T HN -0.157 nan 8.240 nan 0.000 0.539 213 V N 2.752 122.633 119.914 -0.055 0.000 3.219 213 V HA 0.221 4.341 4.120 0.000 0.000 0.240 213 V C 0.226 176.258 176.094 -0.103 0.000 1.222 213 V CA 0.171 62.419 62.300 -0.087 0.000 1.181 213 V CB 0.784 32.533 31.823 -0.123 0.000 0.941 213 V HN 0.620 nan 8.190 nan 0.000 0.471 214 V N 0.805 120.666 119.914 -0.088 0.000 2.733 214 V HA 0.505 4.625 4.120 0.000 0.000 0.306 214 V C -1.076 175.007 176.094 -0.019 0.000 1.084 214 V CA -0.554 61.703 62.300 -0.073 0.000 0.905 214 V CB 2.313 34.068 31.823 -0.112 0.000 1.010 214 V HN 0.426 nan 8.190 nan 0.000 0.424 215 E N 2.746 122.942 120.200 -0.007 0.000 2.244 215 E HA 0.651 5.001 4.350 0.000 0.000 0.260 215 E C -0.580 176.039 176.600 0.031 0.000 0.884 215 E CA -0.326 56.086 56.400 0.020 0.000 0.777 215 E CB 2.027 31.726 29.700 -0.002 0.000 1.197 215 E HN 0.884 nan 8.360 nan 0.000 0.416 216 T N -0.013 114.589 114.554 0.080 0.000 2.804 216 T HA 0.267 4.617 4.350 0.000 0.000 0.272 216 T C 1.111 175.824 174.700 0.022 0.000 0.986 216 T CA -0.512 61.632 62.100 0.073 0.000 0.999 216 T CB 1.262 70.217 68.868 0.145 0.000 1.307 216 T HN 0.532 nan 8.240 nan 0.000 0.586 217 E N -0.241 119.931 120.200 -0.047 0.000 2.058 217 E HA -0.237 4.113 4.350 0.000 0.000 0.194 217 E C 1.337 177.722 176.600 -0.358 0.000 0.997 217 E CA 1.490 57.734 56.400 -0.260 0.000 0.801 217 E CB -0.094 29.323 29.700 -0.471 0.000 0.746 217 E HN 0.683 nan 8.360 nan 0.000 0.450 218 H N -2.602 116.539 119.070 0.118 0.000 2.652 218 H HA 0.144 4.700 4.556 0.000 0.000 0.274 218 H C -0.526 174.672 175.328 -0.216 0.000 1.021 218 H CA 0.086 56.121 56.048 -0.022 0.000 1.187 218 H CB 0.162 29.944 29.762 0.033 0.000 1.505 218 H HN 0.105 nan 8.280 nan 0.000 0.530 219 W N 0.591 121.962 121.300 0.118 0.000 2.902 219 W HA 0.506 5.166 4.660 0.000 0.000 0.346 219 W C -0.992 175.558 176.519 0.050 0.000 1.139 219 W CA -0.817 56.592 57.345 0.107 0.000 1.139 219 W CB 1.392 30.927 29.460 0.125 0.000 1.439 219 W HN -0.221 nan 8.180 nan 0.000 0.558 220 L N 2.162 123.568 121.223 0.306 0.000 2.464 220 L HA 0.863 5.203 4.340 0.000 0.000 0.266 220 L C -1.078 175.895 176.870 0.172 0.000 0.965 220 L CA -0.777 54.158 54.840 0.158 0.000 0.833 220 L CB 1.607 43.701 42.059 0.059 0.000 1.296 220 L HN 0.503 nan 8.230 nan 0.000 0.405 221 A N 5.018 127.888 122.820 0.082 0.000 2.319 221 A HA 0.823 5.143 4.320 0.000 0.000 0.310 221 A C -0.993 176.586 177.584 -0.009 0.000 1.152 221 A CA -0.153 51.902 52.037 0.030 0.000 0.783 221 A CB 1.222 20.178 19.000 -0.073 0.000 1.184 221 A HN 1.193 nan 8.150 nan 0.000 0.474 222 V N 0.044 119.967 119.914 0.016 0.000 3.102 222 V HA 0.799 4.919 4.120 0.000 0.000 0.312 222 V C -0.510 175.603 176.094 0.031 0.000 1.135 222 V CA -0.875 61.428 62.300 0.005 0.000 1.022 222 V CB 1.699 33.518 31.823 -0.008 0.000 1.056 222 V HN 0.548 nan 8.190 nan 0.000 0.436 223 V N 4.009 123.937 119.914 0.025 0.000 2.339 223 V HA 0.352 4.472 4.120 0.000 0.000 0.261 223 V C -2.023 174.047 176.094 -0.040 0.000 1.058 223 V CA -1.503 60.821 62.300 0.039 0.000 0.897 223 V CB 0.773 32.628 31.823 0.054 0.000 1.052 223 V HN 0.910 nan 8.190 nan 0.000 0.480 224 P HA -0.115 nan 4.420 nan 0.000 0.265 224 P C 0.551 177.513 177.300 -0.563 0.000 1.187 224 P CA 0.258 63.081 63.100 -0.462 0.000 0.766 224 P CB 0.685 31.921 31.700 -0.773 0.000 0.820 225 Y N 4.091 123.978 120.300 -0.689 0.000 2.132 225 Y HA -0.210 4.340 4.550 0.000 0.000 0.280 225 Y C 1.575 177.368 175.900 -0.178 0.000 1.193 225 Y CA 2.055 59.980 58.100 -0.291 0.000 1.157 225 Y CB -0.590 37.830 38.460 -0.066 0.000 0.966 225 Y HN 0.501 nan 8.280 nan 0.000 0.511 226 W N 0.462 121.796 121.300 0.057 0.000 3.305 226 W HA 0.691 5.351 4.660 0.000 0.000 0.392 226 W C 0.443 176.942 176.519 -0.034 0.000 1.121 226 W CA -0.896 56.419 57.345 -0.051 0.000 1.909 226 W CB -1.451 27.980 29.460 -0.048 0.000 1.065 226 W HN 0.162 nan 8.180 nan 0.000 0.714 227 A N 1.212 123.952 122.820 -0.134 0.000 2.565 227 A HA 0.403 4.723 4.320 0.000 0.000 0.237 227 A C 1.437 179.052 177.584 0.053 0.000 1.053 227 A CA 0.859 52.913 52.037 0.029 0.000 0.755 227 A CB 0.475 19.475 19.000 -0.001 0.000 0.980 227 A HN 0.694 nan 8.150 nan 0.000 0.506 228 A N 2.654 125.528 122.820 0.090 0.000 1.881 228 A HA 0.305 4.625 4.320 0.000 0.000 0.210 228 A C 0.526 177.978 177.584 -0.220 0.000 1.239 228 A CA 0.148 52.124 52.037 -0.100 0.000 0.629 228 A CB -0.470 18.424 19.000 -0.177 0.000 0.906 228 A HN 0.840 nan 8.150 nan 0.000 0.460 229 W N 0.303 121.621 121.300 0.029 0.000 2.150 229 W HA 0.334 4.994 4.660 0.000 0.000 0.341 229 W C -1.536 174.976 176.519 -0.012 0.000 1.276 229 W CA -1.372 55.990 57.345 0.028 0.000 1.238 229 W CB -0.038 29.489 29.460 0.112 0.000 1.128 229 W HN 0.171 nan 8.180 nan 0.000 0.581 230 P HA -0.231 nan 4.420 nan 0.000 0.214 230 P C 0.530 177.607 177.300 -0.371 0.000 1.169 230 P CA 1.886 64.867 63.100 -0.198 0.000 0.908 230 P CB -0.025 31.539 31.700 -0.226 0.000 0.791 231 F N -1.068 119.062 119.950 0.299 0.000 2.750 231 F HA 0.227 4.754 4.527 0.000 0.000 0.297 231 F C 1.041 177.076 175.800 0.390 0.000 1.138 231 F CA -0.794 57.398 58.000 0.319 0.000 1.346 231 F CB -0.826 38.385 39.000 0.352 0.000 0.965 231 F HN -0.085 nan 8.300 nan 0.000 0.514 232 E N 1.737 122.208 120.200 0.451 0.000 2.415 232 E HA 0.191 4.541 4.350 0.000 0.000 0.262 232 E C -0.026 176.814 176.600 0.400 0.000 1.038 232 E CA 0.157 56.849 56.400 0.486 0.000 0.921 232 E CB 0.781 30.793 29.700 0.520 0.000 0.950 232 E HN 0.272 nan 8.360 nan 0.000 0.438 233 T N 1.627 116.420 114.554 0.399 0.000 2.901 233 T HA 0.538 4.888 4.350 0.000 0.000 0.293 233 T C -0.923 173.926 174.700 0.249 0.000 1.084 233 T CA -1.057 61.188 62.100 0.242 0.000 1.008 233 T CB 1.340 70.244 68.868 0.061 0.000 1.170 233 T HN 0.343 nan 8.240 nan 0.000 0.509 234 L N 1.970 123.299 121.223 0.177 0.000 2.372 234 L HA 0.749 5.089 4.340 0.000 0.000 0.274 234 L C -1.558 175.406 176.870 0.156 0.000 0.988 234 L CA -0.968 53.978 54.840 0.177 0.000 0.833 234 L CB 1.384 43.570 42.059 0.212 0.000 1.236 234 L HN 0.802 nan 8.230 nan 0.000 0.410 235 L N 6.745 128.064 121.223 0.161 0.000 2.296 235 L HA 0.840 5.180 4.340 0.000 0.000 0.286 235 L C -1.559 175.570 176.870 0.431 0.000 1.023 235 L CA -0.248 54.739 54.840 0.246 0.000 0.812 235 L CB 1.312 43.483 42.059 0.187 0.000 1.223 235 L HN 0.579 nan 8.230 nan 0.000 0.421 236 L N 4.297 125.826 121.223 0.510 0.000 2.469 236 L HA 0.812 5.152 4.340 0.000 0.000 0.256 236 L C -2.695 174.232 176.870 0.095 0.000 1.006 236 L CA -1.935 53.169 54.840 0.440 0.000 0.832 236 L CB 0.883 43.113 42.059 0.285 0.000 1.421 236 L HN 0.303 nan 8.230 nan 0.000 0.410 237 P HA 0.326 nan 4.420 nan 0.000 0.279 237 P C -0.260 176.855 177.300 -0.308 0.000 1.239 237 P CA -0.412 62.178 63.100 -0.850 0.000 0.789 237 P CB 1.044 32.198 31.700 -0.909 0.000 0.933 238 K N 1.137 121.381 120.400 -0.259 0.000 2.211 238 K HA 0.056 4.376 4.320 0.000 0.000 0.203 238 K C 1.062 177.628 176.600 -0.056 0.000 1.050 238 K CA 0.853 57.081 56.287 -0.099 0.000 0.945 238 K CB -0.041 32.423 32.500 -0.061 0.000 0.732 238 K HN 0.539 nan 8.250 nan 0.000 0.451 239 A N 0.716 123.489 122.820 -0.079 0.000 2.269 239 A HA 0.191 4.511 4.320 0.000 0.000 0.319 239 A C -0.966 176.651 177.584 0.055 0.000 1.110 239 A CA -0.537 51.498 52.037 -0.003 0.000 0.847 239 A CB 0.238 19.234 19.000 -0.006 0.000 1.161 239 A HN 0.308 nan 8.150 nan 0.000 0.497 240 H N 0.417 119.479 119.070 -0.013 0.000 3.082 240 H HA 0.412 4.968 4.556 0.000 0.000 0.275 240 H C -1.113 174.208 175.328 -0.010 0.000 1.032 240 H CA 0.002 56.057 56.048 0.011 0.000 1.477 240 H CB 0.131 29.921 29.762 0.047 0.000 1.520 240 H HN 0.288 nan 8.280 nan 0.000 0.521 241 V N 7.694 127.671 119.914 0.104 0.000 2.638 241 V HA 0.041 4.161 4.120 0.000 0.000 0.306 241 V C 0.837 176.939 176.094 0.013 0.000 1.052 241 V CA -0.682 61.594 62.300 -0.040 0.000 0.885 241 V CB 1.943 33.742 31.823 -0.041 0.000 0.999 241 V HN 0.779 nan 8.190 nan 0.000 0.424 242 L N 2.469 123.634 121.223 -0.098 0.000 2.168 242 L HA 0.299 4.639 4.340 0.000 0.000 0.203 242 L C 0.894 177.703 176.870 -0.102 0.000 1.078 242 L CA 1.007 55.811 54.840 -0.060 0.000 0.780 242 L CB -0.081 41.881 42.059 -0.161 0.000 0.939 242 L HN 0.611 nan 8.230 nan 0.000 0.451 243 R N -1.195 119.216 120.500 -0.148 0.000 2.836 243 R HA 0.304 4.644 4.340 0.000 0.000 0.269 243 R C 0.672 176.887 176.300 -0.142 0.000 1.010 243 R CA -0.721 55.265 56.100 -0.190 0.000 0.930 243 R CB 2.159 32.288 30.300 -0.285 0.000 1.218 243 R HN -0.161 nan 8.270 nan 0.000 0.473 244 I N 1.272 121.726 120.570 -0.192 0.000 2.335 244 I HA -0.269 3.901 4.170 0.000 0.000 0.251 244 I C 1.806 177.850 176.117 -0.121 0.000 1.129 244 I CA 2.049 63.215 61.300 -0.223 0.000 1.402 244 I CB 0.059 37.794 38.000 -0.441 0.000 1.069 244 I HN 0.837 nan 8.210 nan 0.000 0.424 245 T N -2.341 112.161 114.554 -0.087 0.000 3.025 245 T HA -0.132 4.218 4.350 0.000 0.000 0.270 245 T C 1.083 175.758 174.700 -0.042 0.000 1.126 245 T CA 1.143 63.219 62.100 -0.040 0.000 1.105 245 T CB -0.409 68.469 68.868 0.016 0.000 0.884 245 T HN 0.374 nan 8.240 nan 0.000 0.522 246 D N 0.691 121.054 120.400 -0.062 0.000 2.349 246 D HA 0.243 4.883 4.640 0.000 0.000 0.214 246 D C 0.501 176.770 176.300 -0.052 0.000 1.063 246 D CA -0.120 53.843 54.000 -0.061 0.000 0.847 246 D CB 0.137 40.886 40.800 -0.086 0.000 0.933 246 D HN 0.417 nan 8.370 nan 0.000 0.513 247 L N 1.743 122.944 121.223 -0.035 0.000 2.426 247 L HA 0.085 4.425 4.340 0.000 0.000 0.271 247 L C 1.488 178.342 176.870 -0.028 0.000 1.169 247 L CA -0.170 54.660 54.840 -0.017 0.000 0.836 247 L CB 0.653 42.742 42.059 0.049 0.000 1.112 247 L HN -0.010 nan 8.230 nan 0.000 0.465 248 T N -2.122 112.400 114.554 -0.052 0.000 2.726 248 T HA 0.028 4.378 4.350 0.000 0.000 0.294 248 T C 0.695 175.371 174.700 -0.040 0.000 1.013 248 T CA -0.525 61.542 62.100 -0.056 0.000 0.996 248 T CB 0.741 69.555 68.868 -0.090 0.000 1.016 248 T HN 0.575 nan 8.240 nan 0.000 0.529 249 D N 0.390 120.771 120.400 -0.032 0.000 2.219 249 D HA 0.071 4.711 4.640 0.000 0.000 0.205 249 D C 2.224 178.518 176.300 -0.010 0.000 0.970 249 D CA 1.461 55.452 54.000 -0.016 0.000 0.851 249 D CB -0.425 40.368 40.800 -0.011 0.000 0.943 249 D HN 0.706 nan 8.370 nan 0.000 0.488 250 A N 0.091 122.887 122.820 -0.040 0.000 1.897 250 A HA -0.161 4.159 4.320 0.000 0.000 0.215 250 A C 2.049 179.607 177.584 -0.044 0.000 1.181 250 A CA 1.027 53.048 52.037 -0.027 0.000 0.620 250 A CB -0.457 18.517 19.000 -0.043 0.000 0.821 250 A HN 0.151 nan 8.150 nan 0.000 0.443 251 Q N -0.832 118.861 119.800 -0.179 0.000 2.084 251 Q HA -0.198 4.142 4.340 0.000 0.000 0.202 251 Q C 2.352 178.522 176.000 0.283 0.000 0.978 251 Q CA 1.656 57.456 55.803 -0.005 0.000 0.844 251 Q CB -0.184 28.525 28.738 -0.047 0.000 0.898 251 Q HN 0.690 nan 8.270 nan 0.000 0.426 252 R N 0.445 121.019 120.500 0.123 0.000 2.082 252 R HA -0.160 4.180 4.340 0.000 0.000 0.234 252 R C 2.339 178.669 176.300 0.051 0.000 1.136 252 R CA 2.029 58.181 56.100 0.087 0.000 0.935 252 R CB -0.170 30.145 30.300 0.025 0.000 0.842 252 R HN 0.252 nan 8.270 nan 0.000 0.430 253 S N 0.144 115.872 115.700 0.047 0.000 2.402 253 S HA -0.144 4.326 4.470 0.000 0.000 0.229 253 S C 1.515 176.146 174.600 0.053 0.000 1.021 253 S CA 1.423 59.640 58.200 0.029 0.000 0.974 253 S CB -0.358 62.858 63.200 0.027 0.000 0.800 253 S HN 0.407 nan 8.310 nan 0.000 0.484 254 D N 1.308 121.802 120.400 0.156 0.000 2.219 254 D HA -0.033 4.607 4.640 0.000 0.000 0.205 254 D C 1.734 178.043 176.300 0.014 0.000 0.970 254 D CA 0.471 54.605 54.000 0.222 0.000 0.851 254 D CB -0.292 40.832 40.800 0.540 0.000 0.943 254 D HN 0.348 nan 8.370 nan 0.000 0.488 255 L N 0.051 121.167 121.223 -0.178 0.000 2.093 255 L HA 0.097 4.437 4.340 0.000 0.000 0.208 255 L C 2.011 178.659 176.870 -0.369 0.000 1.085 255 L CA 1.871 56.258 54.840 -0.756 0.000 0.755 255 L CB -0.834 40.745 42.059 -0.800 0.000 0.904 255 L HN -0.001 nan 8.230 nan 0.000 0.435 256 A N -0.325 122.385 122.820 -0.182 0.000 1.902 256 A HA -0.170 4.150 4.320 0.000 0.000 0.217 256 A C 2.221 179.738 177.584 -0.111 0.000 1.181 256 A CA 1.863 53.821 52.037 -0.132 0.000 0.623 256 A CB -1.014 17.923 19.000 -0.105 0.000 0.818 256 A HN 0.485 nan 8.150 nan 0.000 0.443 257 L N -0.072 121.100 121.223 -0.085 0.000 1.994 257 L HA -0.092 4.248 4.340 0.000 0.000 0.208 257 L C 2.732 179.554 176.870 -0.079 0.000 1.071 257 L CA 2.374 57.179 54.840 -0.057 0.000 0.745 257 L CB -1.086 40.968 42.059 -0.009 0.000 0.892 257 L HN 0.355 nan 8.230 nan 0.000 0.431 258 A N -0.712 122.041 122.820 -0.111 0.000 1.908 258 A HA -0.203 4.117 4.320 0.000 0.000 0.218 258 A C 2.298 179.789 177.584 -0.154 0.000 1.181 258 A CA 2.115 54.080 52.037 -0.120 0.000 0.627 258 A CB -0.953 17.948 19.000 -0.166 0.000 0.818 258 A HN 0.520 nan 8.150 nan 0.000 0.445 259 L N -0.948 120.180 121.223 -0.158 0.000 2.046 259 L HA -0.184 4.156 4.340 0.000 0.000 0.208 259 L C 2.611 179.421 176.870 -0.099 0.000 1.077 259 L CA 1.929 56.707 54.840 -0.105 0.000 0.747 259 L CB -0.335 41.718 42.059 -0.009 0.000 0.896 259 L HN 0.431 nan 8.230 nan 0.000 0.432 260 K N 0.342 120.690 120.400 -0.086 0.000 2.057 260 K HA -0.183 4.137 4.320 0.000 0.000 0.206 260 K C 2.115 178.672 176.600 -0.072 0.000 1.050 260 K CA 1.303 57.551 56.287 -0.064 0.000 0.935 260 K CB 0.118 32.582 32.500 -0.059 0.000 0.715 260 K HN 0.163 nan 8.250 nan 0.000 0.439 261 K N 0.664 121.007 120.400 -0.094 0.000 2.026 261 K HA -0.130 4.190 4.320 0.000 0.000 0.208 261 K C 2.147 178.641 176.600 -0.178 0.000 1.048 261 K CA 1.299 57.522 56.287 -0.108 0.000 0.929 261 K CB -0.230 32.211 32.500 -0.098 0.000 0.713 261 K HN 0.159 nan 8.250 nan 0.000 0.439 262 L N 1.440 122.510 121.223 -0.254 0.000 1.989 262 L HA -0.212 4.128 4.340 0.000 0.000 0.211 262 L C 2.632 179.215 176.870 -0.479 0.000 1.071 262 L CA 2.311 56.879 54.840 -0.453 0.000 0.749 262 L CB -0.942 40.764 42.059 -0.589 0.000 0.890 262 L HN 0.448 nan 8.230 nan 0.000 0.431 263 T N -4.296 110.090 114.554 -0.280 0.000 2.849 263 T HA -0.138 4.212 4.350 0.000 0.000 0.270 263 T C 1.892 176.626 174.700 0.058 0.000 1.066 263 T CA 1.488 63.572 62.100 -0.025 0.000 1.130 263 T CB -0.320 68.641 68.868 0.156 0.000 0.864 263 T HN 0.270 nan 8.240 nan 0.000 0.481 264 S N 1.331 117.028 115.700 -0.005 0.000 2.357 264 S HA 0.043 4.513 4.470 0.000 0.000 0.221 264 S C 2.249 176.808 174.600 -0.070 0.000 1.031 264 S CA 0.662 58.887 58.200 0.042 0.000 0.982 264 S CB -0.270 62.951 63.200 0.036 0.000 0.853 264 S HN 0.525 nan 8.310 nan 0.000 0.458 265 R N -0.135 120.267 120.500 -0.164 0.000 2.117 265 R HA -0.121 4.219 4.340 0.000 0.000 0.243 265 R C 2.045 178.175 176.300 -0.283 0.000 1.143 265 R CA 1.450 57.411 56.100 -0.232 0.000 0.968 265 R CB -0.418 29.708 30.300 -0.290 0.000 0.863 265 R HN 0.372 nan 8.270 nan 0.000 0.444 266 Y N 1.185 121.235 120.300 -0.416 0.000 2.114 266 Y HA -0.195 4.355 4.550 -0.000 0.000 0.284 266 Y C 2.033 177.511 175.900 -0.704 0.000 1.143 266 Y CA 1.066 58.712 58.100 -0.757 0.000 1.135 266 Y CB -0.654 37.535 38.460 -0.452 0.000 0.980 266 Y HN 0.023 nan 8.280 nan 0.000 0.499 267 D N -0.528 119.851 120.400 -0.035 0.000 2.144 267 D HA -0.140 4.500 4.640 0.000 0.000 0.199 267 D C 1.754 178.044 176.300 -0.018 0.000 0.984 267 D CA 0.996 55.067 54.000 0.119 0.000 0.834 267 D CB -0.283 40.692 40.800 0.291 0.000 0.955 267 D HN 0.235 nan 8.370 nan 0.000 0.465 268 N N 0.140 118.766 118.700 -0.124 0.000 2.331 268 N HA -0.081 4.659 4.740 0.000 0.000 0.180 268 N C 1.708 176.998 175.510 -0.367 0.000 1.019 268 N CA 0.080 53.004 53.050 -0.210 0.000 0.881 268 N CB -0.264 38.130 38.487 -0.155 0.000 0.972 268 N HN 0.152 nan 8.380 nan 0.000 0.435 269 L N -0.172 120.745 121.223 -0.511 0.000 1.997 269 L HA -0.131 4.209 4.340 0.000 0.000 0.216 269 L C 0.801 177.198 176.870 -0.789 0.000 1.074 269 L CA 1.824 56.187 54.840 -0.794 0.000 0.763 269 L CB -0.338 40.962 42.059 -1.266 0.000 0.890 269 L HN 0.042 nan 8.230 nan 0.000 0.434 270 F N -1.149 118.666 119.950 -0.225 0.000 2.654 270 F HA 0.297 4.824 4.527 -0.000 0.000 0.303 270 F C 0.510 176.165 175.800 -0.241 0.000 1.099 270 F CA -0.899 57.011 58.000 -0.151 0.000 1.270 270 F CB -0.220 38.771 39.000 -0.016 0.000 1.024 270 F HN -0.020 nan 8.300 nan 0.000 0.548 271 Q N 0.361 119.949 119.800 -0.352 0.000 2.452 271 Q HA -0.227 4.113 4.340 0.000 0.000 0.318 271 Q C -0.140 175.535 176.000 -0.542 0.000 1.386 271 Q CA 0.993 56.281 55.803 -0.859 0.000 0.872 271 Q CB -2.110 26.211 28.738 -0.696 0.000 1.151 271 Q HN 0.642 nan 8.270 nan 0.000 0.417 272 C N -4.139 115.110 119.300 -0.084 0.000 3.295 272 C HA 0.751 5.211 4.460 0.000 0.000 0.341 272 C C 0.416 175.637 174.990 0.385 0.000 1.418 272 C CA -0.438 58.718 59.018 0.229 0.000 1.240 272 C CB 2.095 29.938 27.740 0.172 0.000 1.562 272 C HN 0.471 nan 8.230 nan 0.000 0.457 273 S N 0.660 116.555 115.700 0.325 0.000 2.430 273 S HA 0.446 4.916 4.470 0.000 0.000 0.282 273 S C -0.651 174.118 174.600 0.281 0.000 1.186 273 S CA -0.183 58.194 58.200 0.294 0.000 1.060 273 S CB -0.576 62.732 63.200 0.179 0.000 0.966 273 S HN 0.699 nan 8.310 nan 0.000 0.501 274 F N 8.845 128.873 119.950 0.130 0.000 2.466 274 F HA 0.378 4.905 4.527 0.000 0.000 0.363 274 F C -1.756 174.043 175.800 -0.003 0.000 1.109 274 F CA -2.080 55.967 58.000 0.079 0.000 1.161 274 F CB 0.692 39.749 39.000 0.094 0.000 1.117 274 F HN 0.448 nan 8.300 nan 0.000 0.539 275 P HA 0.235 nan 4.420 nan 0.000 0.274 275 P C -1.666 175.451 177.300 -0.304 0.000 1.237 275 P CA 0.201 63.118 63.100 -0.305 0.000 0.793 275 P CB 1.245 32.789 31.700 -0.259 0.000 0.977 276 Y N -3.272 116.951 120.300 -0.128 0.000 2.851 276 Y HA 0.592 5.142 4.550 0.000 0.000 0.359 276 Y C -1.704 174.156 175.900 -0.068 0.000 1.231 276 Y CA -1.245 56.781 58.100 -0.123 0.000 1.106 276 Y CB -0.285 38.206 38.460 0.052 0.000 1.409 276 Y HN 0.258 nan 8.280 nan 0.000 0.454 277 S N 1.826 117.712 115.700 0.311 0.000 2.532 277 S HA 0.836 5.306 4.470 0.000 0.000 0.299 277 S C -0.911 173.711 174.600 0.036 0.000 1.105 277 S CA -0.585 57.738 58.200 0.204 0.000 1.018 277 S CB 1.242 64.472 63.200 0.051 0.000 1.021 277 S HN 0.856 nan 8.310 nan 0.000 0.483 278 M N 1.271 120.813 119.600 -0.097 0.000 2.618 278 M HA 1.004 5.484 4.480 0.000 0.000 0.281 278 M C -0.443 175.564 176.300 -0.489 0.000 1.267 278 M CA -0.465 54.435 55.300 -0.666 0.000 0.845 278 M CB 1.357 33.075 32.600 -1.470 0.000 1.732 278 M HN 0.628 nan 8.290 nan 0.000 0.461 279 G N -0.393 107.966 108.800 -0.735 0.000 2.576 279 G HA2 0.589 4.549 3.960 0.000 0.000 0.290 279 G HA3 0.589 4.549 3.960 0.000 0.000 0.290 279 G C -2.723 171.694 174.900 -0.805 0.000 1.442 279 G CA -0.907 43.867 45.100 -0.544 0.000 0.792 279 G HN 0.791 nan 8.290 nan 0.000 0.491 280 W N 0.082 121.135 121.300 -0.411 0.000 2.520 280 W HA 0.657 5.317 4.660 -0.000 0.000 0.323 280 W C 0.150 176.527 176.519 -0.236 0.000 1.062 280 W CA -0.471 56.635 57.345 -0.398 0.000 1.215 280 W CB 1.524 30.731 29.460 -0.421 0.000 1.340 280 W HN 0.436 nan 8.180 nan 0.000 0.516 281 H N 1.302 120.359 119.070 -0.022 0.000 2.505 281 H HA 0.698 5.254 4.556 0.000 0.000 0.338 281 H C 0.371 175.670 175.328 -0.048 0.000 1.057 281 H CA -0.774 55.288 56.048 0.023 0.000 1.202 281 H CB 1.680 31.456 29.762 0.024 0.000 1.466 281 H HN 0.651 nan 8.280 nan 0.000 0.499 282 G N 0.666 109.384 108.800 -0.137 0.000 2.600 282 G HA2 0.490 4.450 3.960 0.000 0.000 0.293 282 G HA3 0.490 4.450 3.960 0.000 0.000 0.293 282 G C -1.119 173.060 174.900 -1.202 0.000 1.408 282 G CA -0.480 44.385 45.100 -0.391 0.000 0.782 282 G HN 0.741 nan 8.290 nan 0.000 0.482 283 A N 1.175 123.371 122.820 -1.040 0.000 2.584 283 A HA 0.508 4.828 4.320 0.000 0.000 0.239 283 A C -1.718 175.270 177.584 -0.993 0.000 1.043 283 A CA -0.121 51.162 52.037 -1.257 0.000 0.756 283 A CB -0.454 18.139 19.000 -0.678 0.000 0.963 283 A HN 0.423 nan 8.150 nan 0.000 0.511 284 P HA 0.185 nan 4.420 nan 0.000 0.274 284 P C -0.515 176.518 177.300 -0.446 0.000 1.246 284 P CA -0.165 62.762 63.100 -0.289 0.000 0.795 284 P CB 0.270 32.021 31.700 0.084 0.000 1.006 285 F N 1.106 121.020 119.950 -0.060 0.000 2.606 285 F HA 0.165 4.692 4.527 -0.000 0.000 0.347 285 F C 1.154 176.955 175.800 0.001 0.000 1.207 285 F CA -0.186 57.784 58.000 -0.050 0.000 1.306 285 F CB -0.840 38.125 39.000 -0.058 0.000 1.657 285 F HN 0.225 nan 8.300 nan 0.000 0.606 286 N N -0.766 117.976 118.700 0.069 0.000 2.402 286 N HA 0.374 5.114 4.740 0.000 0.000 0.294 286 N C 0.732 176.275 175.510 0.055 0.000 1.203 286 N CA -1.040 52.060 53.050 0.083 0.000 0.838 286 N CB 1.226 39.768 38.487 0.093 0.000 1.306 286 N HN 0.151 nan 8.380 nan 0.000 0.510 287 G N -0.747 108.088 108.800 0.059 0.000 3.327 287 G HA2 0.051 4.011 3.960 0.000 0.000 0.240 287 G HA3 0.051 4.011 3.960 0.000 0.000 0.240 287 G C -0.092 174.832 174.900 0.040 0.000 1.222 287 G CA -0.252 44.875 45.100 0.045 0.000 0.871 287 G HN 0.617 nan 8.290 nan 0.000 0.525 288 E N 0.183 120.410 120.200 0.044 0.000 2.280 288 E HA 0.235 4.585 4.350 0.000 0.000 0.264 288 E C -0.726 175.900 176.600 0.044 0.000 1.064 288 E CA -0.697 55.738 56.400 0.059 0.000 0.900 288 E CB 1.406 31.166 29.700 0.099 0.000 1.123 288 E HN 0.128 nan 8.360 nan 0.000 0.418 289 E N 1.310 121.550 120.200 0.067 0.000 2.166 289 E HA 0.003 4.353 4.350 0.000 0.000 0.279 289 E C -0.398 176.248 176.600 0.078 0.000 1.095 289 E CA 0.094 56.525 56.400 0.051 0.000 0.888 289 E CB 0.122 29.858 29.700 0.060 0.000 1.041 289 E HN 0.248 nan 8.360 nan 0.000 0.414 290 N N 4.113 122.798 118.700 -0.025 0.000 2.458 290 N HA 0.036 4.776 4.740 0.000 0.000 0.274 290 N C 0.176 175.538 175.510 -0.246 0.000 1.242 290 N CA 0.040 53.002 53.050 -0.147 0.000 0.904 290 N CB 0.602 39.000 38.487 -0.147 0.000 1.206 290 N HN 0.597 nan 8.380 nan 0.000 0.510 291 Q N -0.164 119.511 119.800 -0.208 0.000 2.291 291 Q HA -0.135 4.205 4.340 0.000 0.000 0.206 291 Q C 1.418 177.151 176.000 -0.445 0.000 0.976 291 Q CA 0.983 56.638 55.803 -0.247 0.000 0.875 291 Q CB 0.026 28.571 28.738 -0.323 0.000 0.927 291 Q HN 0.670 nan 8.270 nan 0.000 0.450 292 H N -2.647 116.084 119.070 -0.566 0.000 2.547 292 H HA -0.042 4.514 4.556 0.000 0.000 0.272 292 H C -0.022 175.219 175.328 -0.145 0.000 0.989 292 H CA -0.142 55.615 56.048 -0.485 0.000 1.214 292 H CB -0.423 29.151 29.762 -0.313 0.000 1.389 292 H HN 0.121 nan 8.280 nan 0.000 0.577 293 W N 2.297 123.363 121.300 -0.389 0.000 2.184 293 W HA 0.264 4.924 4.660 -0.000 0.000 0.338 293 W C 0.119 176.705 176.519 0.111 0.000 1.257 293 W CA -0.041 57.230 57.345 -0.123 0.000 1.243 293 W CB 0.924 30.267 29.460 -0.195 0.000 1.122 293 W HN 0.139 nan 8.180 nan 0.000 0.585 294 Q N 3.028 123.113 119.800 0.475 0.000 2.269 294 Q HA 0.343 4.683 4.340 0.000 0.000 0.263 294 Q C -1.482 174.879 176.000 0.602 0.000 0.983 294 Q CA -0.866 55.198 55.803 0.435 0.000 0.777 294 Q CB 1.273 30.159 28.738 0.246 0.000 1.273 294 Q HN 0.462 nan 8.270 nan 0.000 0.440 295 L N 5.541 127.023 121.223 0.432 0.000 2.490 295 L HA 0.362 4.702 4.340 0.000 0.000 0.274 295 L C -0.930 176.256 176.870 0.527 0.000 1.201 295 L CA 0.967 56.042 54.840 0.391 0.000 0.869 295 L CB 0.206 42.397 42.059 0.220 0.000 1.123 295 L HN 0.841 nan 8.230 nan 0.000 0.484 296 H N 3.116 122.472 119.070 0.477 0.000 3.037 296 H HA 0.745 5.301 4.556 0.000 0.000 0.336 296 H C -1.849 173.481 175.328 0.003 0.000 1.323 296 H CA -0.765 55.481 56.048 0.331 0.000 1.159 296 H CB 0.834 30.692 29.762 0.161 0.000 1.882 296 H HN 0.812 nan 8.280 nan 0.000 0.535 297 A N 2.202 124.799 122.820 -0.371 0.000 2.350 297 A HA 0.518 4.838 4.320 0.000 0.000 0.324 297 A C -1.113 176.027 177.584 -0.741 0.000 1.118 297 A CA -0.744 50.652 52.037 -1.068 0.000 0.783 297 A CB 1.186 19.120 19.000 -1.778 0.000 1.236 297 A HN 0.725 nan 8.150 nan 0.000 0.457 298 H N 0.833 119.505 119.070 -0.664 0.000 2.469 298 H HA 0.511 5.067 4.556 0.000 0.000 0.342 298 H C -1.626 173.109 175.328 -0.988 0.000 1.115 298 H CA -0.259 55.411 56.048 -0.630 0.000 1.204 298 H CB 1.347 30.586 29.762 -0.871 0.000 1.492 298 H HN 0.518 nan 8.280 nan 0.000 0.499 299 F N 2.557 122.226 119.950 -0.469 0.000 2.449 299 F HA 0.223 4.750 4.527 0.000 0.000 0.342 299 F C -0.639 175.015 175.800 -0.242 0.000 1.127 299 F CA -0.697 57.067 58.000 -0.393 0.000 0.975 299 F CB 0.955 39.885 39.000 -0.118 0.000 1.146 299 F HN 0.382 nan 8.300 nan 0.000 0.444 300 Y N 3.947 124.258 120.300 0.019 0.000 2.842 300 Y HA 0.402 4.952 4.550 0.000 0.000 0.334 300 Y C -2.609 173.053 175.900 -0.396 0.000 1.019 300 Y CA -3.790 54.173 58.100 -0.229 0.000 1.258 300 Y CB 0.349 38.519 38.460 -0.485 0.000 1.106 300 Y HN 0.277 nan 8.280 nan 0.000 0.545 301 P HA 0.300 nan 4.420 nan 0.000 0.294 301 P C -2.255 174.927 177.300 -0.197 0.000 1.294 301 P CA -2.179 60.810 63.100 -0.185 0.000 0.827 301 P CB 2.239 33.849 31.700 -0.151 0.000 0.992 302 P HA 0.026 nan 4.420 nan 0.000 0.230 302 P C 0.415 177.702 177.300 -0.021 0.000 1.168 302 P CA 0.552 63.574 63.100 -0.130 0.000 0.793 302 P CB 0.427 31.966 31.700 -0.268 0.000 0.851 303 L N 0.348 121.476 121.223 -0.158 0.000 2.525 303 L HA -0.032 4.308 4.340 0.000 0.000 0.278 303 L C 1.755 178.804 176.870 0.298 0.000 1.218 303 L CA -0.021 54.815 54.840 -0.006 0.000 0.878 303 L CB 0.137 42.184 42.059 -0.020 0.000 1.127 303 L HN -0.046 nan 8.230 nan 0.000 0.492 304 L N 2.931 124.252 121.223 0.162 0.000 2.738 304 L HA 0.213 4.553 4.340 0.000 0.000 0.175 304 L C 2.064 179.097 176.870 0.271 0.000 1.125 304 L CA 0.814 55.801 54.840 0.246 0.000 0.857 304 L CB -0.194 41.874 42.059 0.014 0.000 1.300 304 L HN 0.477 nan 8.230 nan 0.000 0.499 305 R N -0.234 120.239 120.500 -0.044 0.000 2.156 305 R HA 0.303 4.643 4.340 0.000 0.000 0.207 305 R C 0.357 176.454 176.300 -0.337 0.000 1.040 305 R CA 0.855 56.910 56.100 -0.075 0.000 1.013 305 R CB 0.233 30.451 30.300 -0.136 0.000 0.931 305 R HN 0.597 nan 8.270 nan 0.000 0.465 306 S N -2.372 112.839 115.700 -0.815 0.000 2.694 306 S HA 0.362 4.832 4.470 0.000 0.000 0.273 306 S C 0.254 174.134 174.600 -1.201 0.000 1.180 306 S CA -0.312 57.101 58.200 -1.312 0.000 0.864 306 S CB 0.895 63.813 63.200 -0.469 0.000 1.198 306 S HN -0.010 nan 8.310 nan 0.000 0.499 307 A N 0.647 123.052 122.820 -0.692 0.000 2.121 307 A HA 0.166 4.486 4.320 0.000 0.000 0.218 307 A C 1.811 179.287 177.584 -0.180 0.000 1.154 307 A CA 1.973 53.855 52.037 -0.258 0.000 0.679 307 A CB -1.304 17.664 19.000 -0.052 0.000 0.795 307 A HN 1.519 nan 8.150 nan 0.000 0.458 308 T N -4.484 109.955 114.554 -0.191 0.000 3.044 308 T HA 0.431 4.781 4.350 0.000 0.000 0.260 308 T C -0.035 174.607 174.700 -0.097 0.000 1.019 308 T CA 0.026 62.069 62.100 -0.096 0.000 0.921 308 T CB 0.205 69.052 68.868 -0.034 0.000 1.053 308 T HN -0.016 nan 8.240 nan 0.000 0.533 309 V N 3.383 123.175 119.914 -0.205 0.000 2.409 309 V HA 0.518 4.638 4.120 0.000 0.000 0.290 309 V C 0.077 175.993 176.094 -0.296 0.000 1.017 309 V CA -1.277 60.856 62.300 -0.279 0.000 0.841 309 V CB 1.262 32.852 31.823 -0.389 0.000 1.003 309 V HN 0.564 nan 8.190 nan 0.000 0.426 310 R N 3.105 123.442 120.500 -0.271 0.000 2.608 310 R HA 0.765 5.105 4.340 0.000 0.000 0.255 310 R C -0.407 175.738 176.300 -0.259 0.000 1.086 310 R CA -0.982 54.964 56.100 -0.258 0.000 1.125 310 R CB 1.203 31.300 30.300 -0.339 0.000 1.193 310 R HN 0.405 nan 8.270 nan 0.000 0.553 311 K N 0.875 121.200 120.400 -0.125 0.000 2.172 311 K HA 0.261 4.581 4.320 0.000 0.000 0.276 311 K C -1.694 174.885 176.600 -0.035 0.000 1.013 311 K CA -0.265 55.999 56.287 -0.040 0.000 0.913 311 K CB 0.703 33.203 32.500 0.000 0.000 1.055 311 K HN 0.470 nan 8.250 nan 0.000 0.461 312 F N 3.974 123.921 119.950 -0.005 0.000 2.449 312 F HA 0.401 4.928 4.527 0.000 0.000 0.342 312 F C -0.074 175.714 175.800 -0.020 0.000 1.127 312 F CA -0.864 57.171 58.000 0.058 0.000 0.975 312 F CB 1.592 40.663 39.000 0.119 0.000 1.146 312 F HN 0.199 nan 8.300 nan 0.000 0.444 313 M N 5.904 125.576 119.600 0.121 0.000 2.589 313 M HA 0.286 4.766 4.480 0.000 0.000 0.340 313 M C 0.132 176.489 176.300 0.094 0.000 1.308 313 M CA -0.125 55.167 55.300 -0.012 0.000 1.332 313 M CB 0.012 32.520 32.600 -0.153 0.000 1.219 313 M HN 0.580 nan 8.290 nan 0.000 0.467 314 V N 0.701 120.684 119.914 0.115 0.000 7.024 314 V HA 0.741 4.861 4.120 0.000 0.000 0.231 314 V C 1.549 177.683 176.094 0.067 0.000 1.639 314 V CA 0.426 62.790 62.300 0.107 0.000 0.732 314 V CB -0.826 31.076 31.823 0.132 0.000 1.808 314 V HN 0.559 nan 8.190 nan 0.000 0.333 315 G N -0.803 108.039 108.800 0.069 0.000 2.812 315 G HA2 -0.395 3.565 3.960 0.000 0.000 0.218 315 G HA3 -0.395 3.565 3.960 0.000 0.000 0.218 315 G C 1.470 176.401 174.900 0.053 0.000 1.287 315 G CA 2.124 47.259 45.100 0.059 0.000 0.796 315 G HN 0.886 nan 8.290 nan 0.000 0.649 316 Y N 1.910 122.210 120.300 0.000 0.000 2.224 316 Y HA -0.097 4.453 4.550 0.000 0.000 0.289 316 Y C 2.954 178.845 175.900 -0.014 0.000 1.146 316 Y CA 2.347 60.443 58.100 -0.007 0.000 1.182 316 Y CB -0.090 38.367 38.460 -0.007 0.000 0.983 316 Y HN 0.381 nan 8.280 nan 0.000 0.524 317 E N -0.260 119.953 120.200 0.022 0.000 2.072 317 E HA -0.196 4.154 4.350 0.000 0.000 0.191 317 E C 2.091 178.629 176.600 -0.104 0.000 0.985 317 E CA 1.989 58.364 56.400 -0.041 0.000 0.801 317 E CB -0.284 29.408 29.700 -0.013 0.000 0.750 317 E HN 0.554 nan 8.360 nan 0.000 0.452 318 M N -0.537 119.019 119.600 -0.074 0.000 2.334 318 M HA 0.038 4.518 4.480 0.000 0.000 0.266 318 M C 1.645 177.883 176.300 -0.103 0.000 1.082 318 M CA 0.921 56.181 55.300 -0.067 0.000 1.141 318 M CB 0.149 32.733 32.600 -0.026 0.000 1.380 318 M HN 0.040 nan 8.290 nan 0.000 0.440 319 L N -0.972 120.163 121.223 -0.145 0.000 2.477 319 L HA 0.156 4.496 4.340 0.000 0.000 0.220 319 L C 1.933 178.654 176.870 -0.250 0.000 1.106 319 L CA 0.290 55.035 54.840 -0.158 0.000 0.851 319 L CB -0.191 41.793 42.059 -0.126 0.000 0.994 319 L HN 0.255 nan 8.230 nan 0.000 0.462 320 A N -0.586 121.982 122.820 -0.420 0.000 1.791 320 A HA 0.312 4.632 4.320 0.000 0.000 0.177 320 A C 0.095 177.469 177.584 -0.350 0.000 1.851 320 A CA 0.046 51.782 52.037 -0.502 0.000 1.130 320 A CB 0.678 19.009 19.000 -1.115 0.000 0.958 320 A HN 0.159 nan 8.150 nan 0.000 0.637 321 E N -0.514 119.432 120.200 -0.424 0.000 2.380 321 E HA 0.416 4.766 4.350 0.000 0.000 0.281 321 E C -1.395 175.216 176.600 0.017 0.000 0.999 321 E CA -0.507 55.837 56.400 -0.094 0.000 0.800 321 E CB 1.200 30.920 29.700 0.033 0.000 1.228 321 E HN 0.156 nan 8.360 nan 0.000 0.436 322 T N 3.052 117.605 114.554 -0.002 0.000 2.934 322 T HA 0.055 4.405 4.350 0.000 0.000 0.306 322 T C -0.388 174.318 174.700 0.009 0.000 1.042 322 T CA 0.195 62.270 62.100 -0.041 0.000 1.145 322 T CB 0.677 69.481 68.868 -0.107 0.000 0.982 322 T HN 0.354 nan 8.240 nan 0.000 0.544 323 Q N 2.103 121.882 119.800 -0.034 0.000 2.421 323 Q HA 0.473 4.813 4.340 0.000 0.000 0.280 323 Q C -1.187 174.741 176.000 -0.120 0.000 1.085 323 Q CA -0.973 54.810 55.803 -0.035 0.000 0.807 323 Q CB 2.199 30.959 28.738 0.038 0.000 1.405 323 Q HN 0.888 nan 8.270 nan 0.000 0.419 324 R N 0.798 121.227 120.500 -0.119 0.000 2.795 324 R HA 0.536 4.876 4.340 0.000 0.000 0.275 324 R C -0.708 175.523 176.300 -0.115 0.000 0.981 324 R CA -0.694 55.322 56.100 -0.139 0.000 0.917 324 R CB 1.170 31.379 30.300 -0.152 0.000 1.202 324 R HN 0.434 nan 8.270 nan 0.000 0.469 325 D N 1.923 122.258 120.400 -0.108 0.000 2.349 325 D HA 0.137 4.777 4.640 0.000 0.000 0.214 325 D C 0.492 176.737 176.300 -0.092 0.000 1.063 325 D CA 0.439 54.391 54.000 -0.081 0.000 0.847 325 D CB 0.424 41.191 40.800 -0.054 0.000 0.933 325 D HN 0.454 nan 8.370 nan 0.000 0.513 326 L N -2.168 118.983 121.223 -0.120 0.000 2.540 326 L HA 0.496 4.836 4.340 0.000 0.000 0.256 326 L C -0.222 176.574 176.870 -0.123 0.000 1.001 326 L CA -1.047 53.720 54.840 -0.122 0.000 0.843 326 L CB 1.931 43.921 42.059 -0.116 0.000 1.436 326 L HN -0.242 nan 8.230 nan 0.000 0.410 327 T N -1.068 113.430 114.554 -0.092 0.000 2.813 327 T HA 0.506 4.856 4.350 0.000 0.000 0.297 327 T C 1.240 175.893 174.700 -0.079 0.000 1.036 327 T CA 0.125 62.187 62.100 -0.064 0.000 1.044 327 T CB 1.501 70.364 68.868 -0.009 0.000 0.993 327 T HN 0.984 nan 8.240 nan 0.000 0.535 328 A N 1.134 123.906 122.820 -0.080 0.000 1.972 328 A HA -0.023 4.297 4.320 0.000 0.000 0.219 328 A C 2.157 179.726 177.584 -0.025 0.000 1.169 328 A CA 1.614 53.608 52.037 -0.073 0.000 0.635 328 A CB -0.940 17.994 19.000 -0.111 0.000 0.810 328 A HN 0.925 nan 8.150 nan 0.000 0.446 329 E N -0.073 120.121 120.200 -0.011 0.000 2.106 329 E HA -0.149 4.201 4.350 0.000 0.000 0.192 329 E C 2.192 178.799 176.600 0.012 0.000 0.984 329 E CA 1.395 57.802 56.400 0.012 0.000 0.806 329 E CB -0.266 29.448 29.700 0.023 0.000 0.750 329 E HN 0.754 nan 8.360 nan 0.000 0.458 330 Q N -0.001 119.796 119.800 -0.005 0.000 2.046 330 Q HA -0.062 4.278 4.340 0.000 0.000 0.200 330 Q C 2.237 178.270 176.000 0.055 0.000 0.975 330 Q CA 1.389 57.196 55.803 0.008 0.000 0.836 330 Q CB -0.211 28.515 28.738 -0.020 0.000 0.896 330 Q HN 0.314 nan 8.270 nan 0.000 0.428 331 A N 1.026 123.857 122.820 0.018 0.000 1.933 331 A HA -0.142 4.178 4.320 0.000 0.000 0.218 331 A C 2.261 179.991 177.584 0.245 0.000 1.175 331 A CA 1.591 53.690 52.037 0.103 0.000 0.628 331 A CB -0.769 18.146 19.000 -0.141 0.000 0.814 331 A HN 0.404 nan 8.150 nan 0.000 0.444 332 A N -0.051 122.838 122.820 0.116 0.000 1.858 332 A HA -0.154 4.166 4.320 0.000 0.000 0.216 332 A C 1.974 179.592 177.584 0.057 0.000 1.190 332 A CA 2.140 54.226 52.037 0.081 0.000 0.617 332 A CB -0.579 18.444 19.000 0.039 0.000 0.827 332 A HN 0.566 nan 8.150 nan 0.000 0.443 333 E N 0.207 120.437 120.200 0.050 0.000 2.070 333 E HA -0.220 4.130 4.350 0.000 0.000 0.197 333 E C 2.098 178.713 176.600 0.026 0.000 1.004 333 E CA 1.868 58.285 56.400 0.028 0.000 0.805 333 E CB -0.279 29.437 29.700 0.027 0.000 0.744 333 E HN 0.592 nan 8.360 nan 0.000 0.451 334 R N -0.350 120.194 120.500 0.074 0.000 2.096 334 R HA -0.037 4.303 4.340 0.000 0.000 0.235 334 R C 2.574 178.831 176.300 -0.072 0.000 1.127 334 R CA 1.404 57.524 56.100 0.035 0.000 0.968 334 R CB -0.360 30.026 30.300 0.144 0.000 0.861 334 R HN 0.265 nan 8.270 nan 0.000 0.440 335 L N 0.069 121.270 121.223 -0.036 0.000 2.141 335 L HA -0.121 4.219 4.340 0.000 0.000 0.209 335 L C 2.430 179.223 176.870 -0.128 0.000 1.094 335 L CA 1.170 55.934 54.840 -0.126 0.000 0.763 335 L CB -0.209 41.820 42.059 -0.051 0.000 0.908 335 L HN 0.146 nan 8.230 nan 0.000 0.437 336 R N -0.358 120.096 120.500 -0.077 0.000 2.189 336 R HA -0.039 4.301 4.340 0.000 0.000 0.218 336 R C 2.225 178.480 176.300 -0.075 0.000 1.074 336 R CA 0.952 57.008 56.100 -0.073 0.000 0.991 336 R CB -0.203 30.070 30.300 -0.045 0.000 0.883 336 R HN 0.300 nan 8.270 nan 0.000 0.457 337 A N 1.134 123.907 122.820 -0.078 0.000 2.066 337 A HA -0.017 4.303 4.320 0.000 0.000 0.218 337 A C 1.286 178.814 177.584 -0.093 0.000 1.157 337 A CA 0.626 52.618 52.037 -0.074 0.000 0.670 337 A CB -0.224 18.734 19.000 -0.070 0.000 0.804 337 A HN 0.155 nan 8.150 nan 0.000 0.453 338 V N -2.823 117.015 119.914 -0.126 0.000 3.234 338 V HA 0.665 4.785 4.120 0.000 0.000 0.317 338 V C 0.467 176.497 176.094 -0.107 0.000 1.081 338 V CA -0.349 61.871 62.300 -0.133 0.000 1.037 338 V CB 1.151 32.859 31.823 -0.191 0.000 1.148 338 V HN 0.248 nan 8.190 nan 0.000 0.453 339 S N 0.413 116.059 115.700 -0.090 0.000 2.617 339 S HA 0.226 4.696 4.470 0.000 0.000 0.269 339 S C 0.615 175.170 174.600 -0.076 0.000 1.292 339 S CA 0.213 58.373 58.200 -0.067 0.000 1.010 339 S CB 0.897 64.072 63.200 -0.042 0.000 0.944 339 S HN 1.103 nan 8.310 nan 0.000 0.536 340 D N 2.127 122.489 120.400 -0.064 0.000 2.339 340 D HA 0.115 4.755 4.640 0.000 0.000 0.217 340 D C 0.211 176.492 176.300 -0.033 0.000 1.050 340 D CA 0.083 54.044 54.000 -0.066 0.000 0.856 340 D CB -0.447 40.309 40.800 -0.074 0.000 0.922 340 D HN 0.474 nan 8.370 nan 0.000 0.518 341 I N 1.439 121.998 120.570 -0.017 0.000 2.342 341 I HA 0.069 4.239 4.170 0.000 0.000 0.291 341 I C 0.597 176.735 176.117 0.036 0.000 1.010 341 I CA -0.924 60.383 61.300 0.013 0.000 1.308 341 I CB 0.880 38.886 38.000 0.011 0.000 1.400 341 I HN 0.052 nan 8.210 nan 0.000 0.488 342 H N 7.266 126.315 119.070 -0.035 0.000 3.004 342 H HA -0.074 4.482 4.556 -0.000 0.000 0.316 342 H C 0.826 176.114 175.328 -0.066 0.000 1.014 342 H CA 0.265 56.279 56.048 -0.056 0.000 1.454 342 H CB 0.712 30.400 29.762 -0.123 0.000 1.472 342 H HN 0.638 nan 8.280 nan 0.000 0.571 343 F N 4.130 123.857 119.950 -0.372 0.000 2.287 343 F HA -0.069 4.458 4.527 -0.000 0.000 0.301 343 F C 1.394 177.229 175.800 0.059 0.000 1.069 343 F CA 0.850 58.754 58.000 -0.160 0.000 1.372 343 F CB -0.104 38.766 39.000 -0.218 0.000 1.056 343 F HN 0.309 nan 8.300 nan 0.000 0.523 344 R N 1.257 121.595 120.500 -0.270 0.000 2.694 344 R HA 0.182 4.522 4.340 0.000 0.000 0.334 344 R C 0.226 176.506 176.300 -0.034 0.000 1.143 344 R CA -0.096 55.911 56.100 -0.155 0.000 1.073 344 R CB -0.070 30.034 30.300 -0.328 0.000 1.366 344 R HN 0.462 nan 8.270 nan 0.000 0.577 345 E N 0.000 120.220 120.200 0.033 0.000 2.725 345 E HA 0.000 4.350 4.350 0.000 0.000 0.291 345 E CA 0.000 56.391 56.400 -0.014 0.000 0.976 345 E CB 0.000 29.702 29.700 0.004 0.000 0.812 345 E HN 0.000 nan 8.360 nan 0.000 0.440