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 3kbi_1_A DATA FIRST_RESID 4 DATA SEQUENCE ECRVLSIQSH VIRGYVGNRA ATFPLQVLGF EIDAVNSVQF SNHTGYAHWK DATA SEQUENCE GQVLNSDELQ ELYEGLRLNN MNKYDYVLTG YTRDKSFLAM VVDIVQELKQ DATA SEQUENCE QNPRLVYVCD PVLGDKWDGE GSMYVPEDLL PVYKEKVVPL ADIITPNQFE DATA SEQUENCE AELLSGRKIH SQEEALRVMD MLHSMGPDTV VITSSDLPSP QGSNYLIVLG DATA SEQUENCE SQRRXXXXXX VVMERIRMDI RKVDAVFVGT GDLFAAMLLA WTHKHPNNLK DATA SEQUENCE VACEKTVSTL HHVLQRTIQC AKAQAGEGVR PSPMQLELRM VQSKRDIEDP DATA SEQUENCE EIVVQATVL 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.584 176.600 -0.027 0.000 1.382 4 E CA 0.000 56.370 56.400 -0.051 0.000 0.976 4 E CB 0.000 29.672 29.700 -0.047 0.000 0.812 5 C N 2.145 121.413 119.300 -0.053 0.000 2.239 5 C HA 0.519 4.980 4.460 0.003 0.000 0.323 5 C C -0.074 175.000 174.990 0.139 0.000 1.205 5 C CA -0.299 58.739 59.018 0.034 0.000 1.584 5 C CB -0.953 26.710 27.740 -0.129 0.000 2.201 5 C HN 0.477 nan 8.230 nan 0.000 0.475 6 R N 4.267 124.870 120.500 0.172 0.000 2.349 6 R HA 0.685 5.026 4.340 0.003 0.000 0.299 6 R C -1.008 175.548 176.300 0.426 0.000 1.027 6 R CA -0.476 55.761 56.100 0.229 0.000 0.958 6 R CB 1.493 31.810 30.300 0.029 0.000 1.047 6 R HN 0.543 nan 8.270 nan 0.000 0.468 7 V N 4.337 124.494 119.914 0.404 0.000 2.531 7 V HA 0.256 4.378 4.120 0.003 0.000 0.301 7 V C -0.908 175.281 176.094 0.158 0.000 1.034 7 V CA -0.900 61.574 62.300 0.290 0.000 0.865 7 V CB 1.840 33.718 31.823 0.091 0.000 0.995 7 V HN 0.489 nan 8.190 nan 0.000 0.424 8 L N 4.505 125.656 121.223 -0.121 0.000 2.262 8 L HA 0.647 4.989 4.340 0.003 0.000 0.288 8 L C 0.169 176.950 176.870 -0.150 0.000 1.035 8 L CA 0.519 55.122 54.840 -0.395 0.000 0.820 8 L CB 1.472 42.954 42.059 -0.961 0.000 1.204 8 L HN 0.673 nan 8.230 nan 0.000 0.424 9 S N 6.408 122.072 115.700 -0.061 0.000 2.498 9 S HA 0.583 5.054 4.470 0.003 0.000 0.324 9 S C -0.349 174.264 174.600 0.021 0.000 1.071 9 S CA -0.616 57.584 58.200 -0.000 0.000 1.113 9 S CB 0.121 63.333 63.200 0.020 0.000 0.976 9 S HN 0.540 nan 8.310 nan 0.000 0.462 10 I N 5.543 126.139 120.570 0.044 0.000 2.310 10 I HA 0.379 4.551 4.170 0.003 0.000 0.287 10 I C 0.271 176.467 176.117 0.132 0.000 1.073 10 I CA -0.173 61.182 61.300 0.092 0.000 1.216 10 I CB 0.528 38.583 38.000 0.091 0.000 1.415 10 I HN 0.593 nan 8.210 nan 0.000 0.480 11 Q N 3.005 122.871 119.800 0.109 0.000 2.693 11 Q HA 0.423 4.764 4.340 0.003 0.000 0.306 11 Q C -0.573 175.460 176.000 0.054 0.000 0.969 11 Q CA -0.973 54.884 55.803 0.091 0.000 0.757 11 Q CB 2.339 31.131 28.738 0.089 0.000 1.494 11 Q HN 0.650 nan 8.270 nan 0.000 0.459 12 S N -0.404 115.304 115.700 0.013 0.000 2.593 12 S HA 0.305 4.776 4.470 0.003 0.000 0.269 12 S C -0.684 173.927 174.600 0.019 0.000 1.334 12 S CA -0.270 57.895 58.200 -0.058 0.000 1.015 12 S CB 0.704 63.802 63.200 -0.171 0.000 0.912 12 S HN 0.637 nan 8.310 nan 0.000 0.541 13 H N -0.031 118.977 119.070 -0.103 0.000 2.637 13 H HA 0.661 5.218 4.556 0.002 0.000 0.363 13 H C -0.735 174.564 175.328 -0.049 0.000 1.131 13 H CA -0.575 55.442 56.048 -0.051 0.000 1.183 13 H CB 1.602 31.355 29.762 -0.015 0.000 1.637 13 H HN 0.774 nan 8.280 nan 0.000 0.531 14 V N 3.288 122.818 119.914 -0.640 0.000 2.914 14 V HA 0.392 4.514 4.120 0.003 0.000 0.314 14 V C 0.696 176.409 176.094 -0.635 0.000 1.084 14 V CA -0.788 61.261 62.300 -0.417 0.000 0.963 14 V CB 1.649 33.335 31.823 -0.228 0.000 1.025 14 V HN 0.887 nan 8.190 nan 0.000 0.432 15 I N 0.192 120.578 120.570 -0.306 0.000 2.235 15 I HA 0.125 4.296 4.170 0.003 0.000 0.241 15 I C 1.440 177.415 176.117 -0.236 0.000 1.085 15 I CA 0.961 62.136 61.300 -0.209 0.000 1.378 15 I CB 0.086 38.039 38.000 -0.079 0.000 1.076 15 I HN 0.725 nan 8.210 nan 0.000 0.415 16 R N 1.337 121.699 120.500 -0.230 0.000 2.294 16 R HA 0.556 4.898 4.340 0.003 0.000 0.319 16 R C -0.390 175.749 176.300 -0.269 0.000 0.984 16 R CA 0.330 56.289 56.100 -0.236 0.000 0.861 16 R CB 0.776 30.947 30.300 -0.216 0.000 1.104 16 R HN 0.420 nan 8.270 nan 0.000 0.451 17 G N 2.478 111.076 108.800 -0.337 0.000 2.525 17 G HA2 -0.111 3.850 3.960 0.003 0.000 0.685 17 G HA3 -0.111 3.850 3.960 0.003 0.000 0.685 17 G C -1.820 172.695 174.900 -0.641 0.000 1.290 17 G CA -0.593 44.345 45.100 -0.270 0.000 0.915 17 G HN 0.426 nan 8.290 nan 0.000 0.548 18 Y N -0.073 120.279 120.300 0.087 0.000 2.402 18 Y HA 0.589 5.140 4.550 0.002 0.000 0.325 18 Y C 0.600 176.544 175.900 0.075 0.000 1.009 18 Y CA -0.221 57.920 58.100 0.067 0.000 1.278 18 Y CB 1.823 40.325 38.460 0.069 0.000 1.105 18 Y HN 1.192 nan 8.280 nan 0.000 0.476 19 V N -0.545 119.435 119.914 0.111 0.000 3.216 19 V HA 1.014 5.135 4.120 0.003 0.000 0.302 19 V C 0.415 176.532 176.094 0.038 0.000 1.286 19 V CA -0.498 61.840 62.300 0.063 0.000 1.048 19 V CB 1.298 33.125 31.823 0.007 0.000 1.081 19 V HN 1.017 nan 8.190 nan 0.000 0.442 20 G N 2.046 110.865 108.800 0.031 0.000 2.634 20 G HA2 -0.398 3.564 3.960 0.003 0.000 0.309 20 G HA3 -0.398 3.564 3.960 0.003 0.000 0.309 20 G C 0.687 175.636 174.900 0.082 0.000 1.265 20 G CA 1.312 46.440 45.100 0.047 0.000 0.998 20 G HN 1.263 nan 8.290 nan 0.000 0.551 21 N N 0.217 118.973 118.700 0.094 0.000 2.289 21 N HA -0.075 4.666 4.740 0.003 0.000 0.184 21 N C 2.388 177.994 175.510 0.159 0.000 1.016 21 N CA 0.848 53.972 53.050 0.123 0.000 0.872 21 N CB -0.095 38.472 38.487 0.134 0.000 0.973 21 N HN 0.295 nan 8.380 nan 0.000 0.433 22 R N 0.473 121.062 120.500 0.147 0.000 2.115 22 R HA 0.020 4.361 4.340 0.003 0.000 0.230 22 R C 1.801 178.279 176.300 0.297 0.000 1.111 22 R CA 0.788 56.985 56.100 0.163 0.000 0.976 22 R CB -0.394 29.879 30.300 -0.045 0.000 0.870 22 R HN 0.241 nan 8.270 nan 0.000 0.445 23 A N 0.011 122.969 122.820 0.231 0.000 2.030 23 A HA 0.197 4.518 4.320 0.003 0.000 0.215 23 A C 2.006 179.688 177.584 0.164 0.000 1.164 23 A CA 1.097 53.272 52.037 0.230 0.000 0.697 23 A CB 0.029 19.131 19.000 0.170 0.000 0.827 23 A HN 0.277 nan 8.150 nan 0.000 0.457 24 A N -1.459 121.440 122.820 0.130 0.000 2.115 24 A HA 0.191 4.512 4.320 0.003 0.000 0.211 24 A C 2.088 179.710 177.584 0.062 0.000 1.169 24 A CA 1.497 53.576 52.037 0.069 0.000 0.787 24 A CB -0.516 18.508 19.000 0.039 0.000 0.858 24 A HN 0.323 nan 8.150 nan 0.000 0.474 25 T N -0.326 114.302 114.554 0.124 0.000 2.698 25 T HA -0.066 4.286 4.350 0.003 0.000 0.260 25 T C 1.643 176.443 174.700 0.166 0.000 1.044 25 T CA 1.518 63.695 62.100 0.128 0.000 1.149 25 T CB -0.473 68.489 68.868 0.156 0.000 0.864 25 T HN 0.401 nan 8.240 nan 0.000 0.419 26 F N 4.180 124.178 119.950 0.081 0.000 2.063 26 F HA -0.116 4.413 4.527 0.003 0.000 0.298 26 F C -0.829 174.994 175.800 0.039 0.000 1.109 26 F CA 1.165 59.206 58.000 0.069 0.000 1.212 26 F CB -1.442 37.611 39.000 0.088 0.000 0.973 26 F HN 0.124 nan 8.300 nan 0.000 0.480 27 P HA -0.210 nan 4.420 nan 0.000 0.215 27 P C 2.235 179.408 177.300 -0.213 0.000 1.153 27 P CA 1.909 64.863 63.100 -0.243 0.000 0.853 27 P CB -0.283 31.373 31.700 -0.073 0.000 0.788 28 L N -0.890 120.247 121.223 -0.142 0.000 2.141 28 L HA -0.135 4.207 4.340 0.003 0.000 0.209 28 L C 2.974 179.850 176.870 0.010 0.000 1.094 28 L CA 1.357 56.125 54.840 -0.121 0.000 0.763 28 L CB -0.816 41.129 42.059 -0.191 0.000 0.908 28 L HN -0.016 nan 8.230 nan 0.000 0.437 29 Q N -0.750 119.027 119.800 -0.038 0.000 2.046 29 Q HA -0.163 4.178 4.340 0.003 0.000 0.200 29 Q C 2.368 178.309 176.000 -0.097 0.000 0.975 29 Q CA 1.306 57.098 55.803 -0.018 0.000 0.836 29 Q CB -0.178 28.577 28.738 0.029 0.000 0.896 29 Q HN 0.304 nan 8.270 nan 0.000 0.428 30 V N 1.334 121.090 119.914 -0.264 0.000 2.380 30 V HA -0.245 3.876 4.120 0.003 0.000 0.251 30 V C 1.962 177.964 176.094 -0.153 0.000 1.063 30 V CA 1.513 63.637 62.300 -0.293 0.000 1.055 30 V CB -0.364 31.135 31.823 -0.541 0.000 0.657 30 V HN 0.376 nan 8.190 nan 0.000 0.455 31 L N -0.064 121.093 121.223 -0.110 0.000 2.599 31 L HA 0.235 4.577 4.340 0.003 0.000 0.230 31 L C 1.688 178.495 176.870 -0.105 0.000 1.141 31 L CA 0.844 55.644 54.840 -0.067 0.000 0.877 31 L CB -0.406 41.626 42.059 -0.045 0.000 1.009 31 L HN 0.577 nan 8.230 nan 0.000 0.447 32 G N -0.594 108.148 108.800 -0.097 0.000 2.157 32 G HA2 -0.284 3.677 3.960 0.003 0.000 0.239 32 G HA3 -0.284 3.677 3.960 0.003 0.000 0.239 32 G C 0.065 174.801 174.900 -0.274 0.000 0.982 32 G CA -0.508 44.478 45.100 -0.191 0.000 0.650 32 G HN 0.161 nan 8.290 nan 0.000 0.527 33 F N 1.292 121.154 119.950 -0.148 0.000 2.399 33 F HA 0.471 4.999 4.527 0.002 0.000 0.342 33 F C 1.005 176.763 175.800 -0.071 0.000 1.106 33 F CA -0.685 57.232 58.000 -0.138 0.000 1.196 33 F CB 0.907 39.789 39.000 -0.197 0.000 1.163 33 F HN -0.108 nan 8.300 nan 0.000 0.547 34 E N 4.193 124.460 120.200 0.113 0.000 1.802 34 E HA 0.101 4.452 4.350 0.003 0.000 0.265 34 E C -0.241 176.451 176.600 0.154 0.000 1.168 34 E CA -0.096 56.361 56.400 0.096 0.000 1.033 34 E CB 0.462 30.195 29.700 0.056 0.000 1.095 34 E HN 0.511 nan 8.360 nan 0.000 0.436 35 I N 1.911 122.564 120.570 0.139 0.000 2.371 35 I HA 0.090 4.261 4.170 0.003 0.000 0.290 35 I C -0.652 175.538 176.117 0.122 0.000 1.028 35 I CA -0.460 60.916 61.300 0.127 0.000 1.345 35 I CB 0.621 38.662 38.000 0.068 0.000 1.407 35 I HN -0.012 nan 8.210 nan 0.000 0.501 36 D N 7.519 128.007 120.400 0.146 0.000 2.233 36 D HA 0.501 5.143 4.640 0.003 0.000 0.240 36 D C -0.480 175.859 176.300 0.064 0.000 1.074 36 D CA -0.060 54.016 54.000 0.127 0.000 0.838 36 D CB 2.007 42.937 40.800 0.217 0.000 1.124 36 D HN 0.614 nan 8.370 nan 0.000 0.475 37 A N 2.191 125.043 122.820 0.053 0.000 2.271 37 A HA 0.525 4.847 4.320 0.003 0.000 0.317 37 A C -0.446 177.155 177.584 0.028 0.000 1.245 37 A CA -0.650 51.410 52.037 0.038 0.000 0.857 37 A CB 0.727 19.753 19.000 0.042 0.000 1.175 37 A HN 0.364 nan 8.150 nan 0.000 0.512 38 V N 3.898 123.833 119.914 0.035 0.000 2.328 38 V HA 0.153 4.275 4.120 0.003 0.000 0.278 38 V C -0.001 176.138 176.094 0.074 0.000 1.021 38 V CA -0.571 61.761 62.300 0.052 0.000 0.838 38 V CB 0.884 32.740 31.823 0.055 0.000 0.999 38 V HN 0.935 nan 8.190 nan 0.000 0.447 39 N N 3.016 121.751 118.700 0.057 0.000 2.415 39 N HA 0.107 4.848 4.740 0.003 0.000 0.246 39 N C 1.292 176.848 175.510 0.077 0.000 1.078 39 N CA -0.019 53.068 53.050 0.061 0.000 0.942 39 N CB 1.036 39.534 38.487 0.018 0.000 1.140 39 N HN 0.784 nan 8.380 nan 0.000 0.501 40 S N 1.206 116.939 115.700 0.055 0.000 2.423 40 S HA -0.061 4.411 4.470 0.003 0.000 0.231 40 S C 0.799 175.304 174.600 -0.159 0.000 1.014 40 S CA 0.443 58.606 58.200 -0.062 0.000 0.965 40 S CB -0.277 62.769 63.200 -0.256 0.000 0.785 40 S HN 0.419 nan 8.310 nan 0.000 0.495 41 V N -1.782 118.056 119.914 -0.126 0.000 3.188 41 V HA 0.707 4.829 4.120 0.003 0.000 0.305 41 V C -1.591 174.489 176.094 -0.024 0.000 1.232 41 V CA -1.118 61.091 62.300 -0.151 0.000 1.043 41 V CB 1.924 33.401 31.823 -0.577 0.000 1.068 41 V HN 0.247 nan 8.190 nan 0.000 0.439 42 Q N 1.893 121.784 119.800 0.151 0.000 2.414 42 Q HA 0.613 4.954 4.340 0.003 0.000 0.256 42 Q C -2.313 173.993 176.000 0.510 0.000 0.974 42 Q CA -0.425 55.542 55.803 0.273 0.000 0.723 42 Q CB 1.334 30.221 28.738 0.249 0.000 1.281 42 Q HN 0.726 nan 8.270 nan 0.000 0.470 43 F N 0.513 120.490 119.950 0.045 0.000 2.523 43 F HA 0.340 4.869 4.527 0.002 0.000 0.329 43 F C 1.562 177.351 175.800 -0.018 0.000 1.061 43 F CA -1.054 56.974 58.000 0.048 0.000 0.967 43 F CB 1.966 40.987 39.000 0.035 0.000 1.218 43 F HN 0.691 nan 8.300 nan 0.000 0.480 44 S N 0.540 116.330 115.700 0.149 0.000 2.423 44 S HA -0.030 4.442 4.470 0.003 0.000 0.231 44 S C 0.024 174.573 174.600 -0.084 0.000 1.014 44 S CA 1.079 59.282 58.200 0.005 0.000 0.965 44 S CB -0.815 62.366 63.200 -0.032 0.000 0.785 44 S HN 0.820 nan 8.310 nan 0.000 0.495 45 N N -0.827 117.851 118.700 -0.036 0.000 3.348 45 N HA 0.298 5.040 4.740 0.003 0.000 0.233 45 N C -0.967 174.536 175.510 -0.013 0.000 1.440 45 N CA -0.829 52.109 53.050 -0.186 0.000 0.887 45 N CB 0.100 38.221 38.487 -0.610 0.000 1.410 45 N HN 0.334 nan 8.380 nan 0.000 0.502 46 H N -2.272 116.840 119.070 0.069 0.000 2.745 46 H HA 0.277 4.835 4.556 0.003 0.000 0.373 46 H C 1.012 176.323 175.328 -0.028 0.000 1.226 46 H CA 0.357 56.411 56.048 0.009 0.000 1.435 46 H CB 0.134 29.893 29.762 -0.006 0.000 1.461 46 H HN 0.767 nan 8.280 nan 0.000 0.616 47 T N -2.197 112.314 114.554 -0.071 0.000 3.227 47 T HA 0.079 4.430 4.350 0.003 0.000 0.257 47 T C 1.737 176.466 174.700 0.047 0.000 1.162 47 T CA 0.218 62.071 62.100 -0.412 0.000 1.051 47 T CB -0.729 67.694 68.868 -0.742 0.000 0.953 47 T HN 0.778 nan 8.240 nan 0.000 0.535 48 G N -0.553 108.503 108.800 0.426 0.000 2.777 48 G HA2 0.214 4.175 3.960 0.003 0.000 0.211 48 G HA3 0.214 4.175 3.960 0.003 0.000 0.211 48 G C -0.050 174.940 174.900 0.149 0.000 1.149 48 G CA -0.375 44.861 45.100 0.226 0.000 0.785 48 G HN 0.508 nan 8.290 nan 0.000 0.536 49 Y N -0.664 119.707 120.300 0.119 0.000 2.298 49 Y HA 0.442 4.994 4.550 0.002 0.000 0.329 49 Y C 1.726 177.677 175.900 0.085 0.000 1.293 49 Y CA -0.187 57.947 58.100 0.056 0.000 1.388 49 Y CB 1.340 39.799 38.460 -0.003 0.000 1.309 49 Y HN 0.013 nan 8.280 nan 0.000 0.544 50 A N 0.524 123.442 122.820 0.163 0.000 1.972 50 A HA -0.093 4.229 4.320 0.003 0.000 0.219 50 A C 0.347 177.715 177.584 -0.360 0.000 1.169 50 A CA 1.452 53.411 52.037 -0.130 0.000 0.635 50 A CB -0.609 18.256 19.000 -0.226 0.000 0.810 50 A HN 0.736 nan 8.150 nan 0.000 0.446 51 H N -2.572 116.610 119.070 0.186 0.000 2.894 51 H HA 0.533 5.091 4.556 0.003 0.000 0.368 51 H C -0.985 174.458 175.328 0.192 0.000 1.181 51 H CA -0.369 55.712 56.048 0.055 0.000 1.146 51 H CB 1.320 31.058 29.762 -0.040 0.000 1.839 51 H HN 0.615 nan 8.280 nan 0.000 0.557 52 W N 0.203 121.526 121.300 0.039 0.000 3.700 52 W HA 0.462 5.123 4.660 0.002 0.000 0.279 52 W C -2.047 174.357 176.519 -0.192 0.000 1.270 52 W CA -0.817 56.477 57.345 -0.085 0.000 1.216 52 W CB 1.054 30.482 29.460 -0.054 0.000 1.292 52 W HN 0.324 nan 8.180 nan 0.000 0.557 53 K N 1.359 121.727 120.400 -0.055 0.000 2.480 53 K HA 0.843 5.164 4.320 0.003 0.000 0.258 53 K C -0.073 176.373 176.600 -0.256 0.000 0.990 53 K CA -0.572 55.578 56.287 -0.229 0.000 0.857 53 K CB 2.444 34.844 32.500 -0.167 0.000 1.384 53 K HN 0.978 nan 8.250 nan 0.000 0.446 54 G N 0.590 109.222 108.800 -0.279 0.000 2.324 54 G HA2 0.284 4.246 3.960 0.003 0.000 0.293 54 G HA3 0.284 4.246 3.960 0.003 0.000 0.293 54 G C -1.966 172.974 174.900 0.067 0.000 1.297 54 G CA -0.701 44.349 45.100 -0.083 0.000 0.853 54 G HN 0.321 nan 8.290 nan 0.000 0.535 55 Q N -1.492 118.493 119.800 0.308 0.000 2.416 55 Q HA 0.791 5.132 4.340 0.003 0.000 0.279 55 Q C -0.474 175.745 176.000 0.365 0.000 1.101 55 Q CA -0.865 55.101 55.803 0.271 0.000 0.830 55 Q CB 2.699 31.535 28.738 0.163 0.000 1.402 55 Q HN 0.597 nan 8.270 nan 0.000 0.445 56 V N 1.133 121.194 119.914 0.244 0.000 2.715 56 V HA 0.446 4.567 4.120 0.003 0.000 0.310 56 V C -0.976 175.176 176.094 0.097 0.000 1.054 56 V CA -0.979 61.410 62.300 0.149 0.000 0.928 56 V CB 1.793 33.694 31.823 0.129 0.000 1.007 56 V HN 0.638 nan 8.190 nan 0.000 0.437 57 L N 4.590 125.844 121.223 0.053 0.000 2.305 57 L HA 0.460 4.801 4.340 0.003 0.000 0.281 57 L C 0.180 177.179 176.870 0.215 0.000 1.085 57 L CA 0.236 55.163 54.840 0.145 0.000 0.813 57 L CB 0.864 43.051 42.059 0.213 0.000 1.157 57 L HN 0.918 nan 8.230 nan 0.000 0.436 58 N N 1.237 120.072 118.700 0.225 0.000 2.458 58 N HA 0.251 4.992 4.740 0.003 0.000 0.271 58 N C 0.785 176.468 175.510 0.288 0.000 1.210 58 N CA -0.115 53.085 53.050 0.250 0.000 0.978 58 N CB 0.792 39.365 38.487 0.144 0.000 1.206 58 N HN 0.555 nan 8.380 nan 0.000 0.536 59 S N -1.058 114.778 115.700 0.227 0.000 2.419 59 S HA -0.188 4.284 4.470 0.003 0.000 0.233 59 S C 0.827 175.418 174.600 -0.016 0.000 1.016 59 S CA 0.998 59.212 58.200 0.022 0.000 0.974 59 S CB -0.459 62.734 63.200 -0.011 0.000 0.786 59 S HN 0.593 nan 8.310 nan 0.000 0.492 60 D N 1.700 122.121 120.400 0.035 0.000 2.149 60 D HA -0.028 4.614 4.640 0.003 0.000 0.201 60 D C 2.036 178.355 176.300 0.031 0.000 0.972 60 D CA 1.175 55.189 54.000 0.023 0.000 0.835 60 D CB -0.244 40.576 40.800 0.034 0.000 0.966 60 D HN 0.664 nan 8.370 nan 0.000 0.476 61 E N 0.380 120.617 120.200 0.060 0.000 2.106 61 E HA -0.135 4.217 4.350 0.003 0.000 0.192 61 E C 2.101 178.735 176.600 0.057 0.000 0.984 61 E CA 0.228 56.669 56.400 0.069 0.000 0.806 61 E CB -0.004 29.756 29.700 0.099 0.000 0.750 61 E HN 0.094 nan 8.360 nan 0.000 0.458 62 L N 1.402 122.642 121.223 0.030 0.000 2.046 62 L HA -0.221 4.121 4.340 0.003 0.000 0.208 62 L C 2.386 179.240 176.870 -0.026 0.000 1.077 62 L CA 1.852 56.665 54.840 -0.046 0.000 0.747 62 L CB -0.418 41.452 42.059 -0.315 0.000 0.896 62 L HN 0.064 nan 8.230 nan 0.000 0.432 63 Q N -0.330 119.451 119.800 -0.031 0.000 2.084 63 Q HA -0.266 4.075 4.340 0.003 0.000 0.202 63 Q C 2.072 178.121 176.000 0.081 0.000 0.978 63 Q CA 1.982 57.800 55.803 0.025 0.000 0.844 63 Q CB -0.186 28.550 28.738 -0.003 0.000 0.898 63 Q HN 0.834 nan 8.270 nan 0.000 0.426 64 E N 0.064 120.293 120.200 0.048 0.000 2.106 64 E HA -0.196 4.156 4.350 0.003 0.000 0.192 64 E C 2.052 178.676 176.600 0.040 0.000 0.984 64 E CA 0.975 57.399 56.400 0.040 0.000 0.806 64 E CB -0.421 29.297 29.700 0.030 0.000 0.750 64 E HN 0.408 nan 8.360 nan 0.000 0.458 65 L N -0.052 121.203 121.223 0.053 0.000 2.046 65 L HA -0.172 4.170 4.340 0.003 0.000 0.208 65 L C 2.688 179.594 176.870 0.059 0.000 1.077 65 L CA 1.531 56.402 54.840 0.051 0.000 0.747 65 L CB -0.536 41.560 42.059 0.061 0.000 0.896 65 L HN 0.238 nan 8.230 nan 0.000 0.432 66 Y N 0.885 121.171 120.300 -0.023 0.000 2.242 66 Y HA -0.241 4.311 4.550 0.002 0.000 0.291 66 Y C 2.437 178.334 175.900 -0.006 0.000 1.137 66 Y CA 1.582 59.669 58.100 -0.022 0.000 1.181 66 Y CB -0.116 38.312 38.460 -0.055 0.000 0.989 66 Y HN 0.159 nan 8.280 nan 0.000 0.527 67 E N -0.467 119.682 120.200 -0.085 0.000 2.118 67 E HA -0.172 4.179 4.350 0.003 0.000 0.195 67 E C 2.398 178.900 176.600 -0.164 0.000 0.992 67 E CA 1.224 57.542 56.400 -0.137 0.000 0.804 67 E CB -0.578 29.110 29.700 -0.021 0.000 0.741 67 E HN 0.650 nan 8.360 nan 0.000 0.458 68 G N 0.660 109.397 108.800 -0.104 0.000 2.418 68 G HA2 -0.244 3.717 3.960 0.003 0.000 0.217 68 G HA3 -0.244 3.717 3.960 0.003 0.000 0.217 68 G C 1.500 176.333 174.900 -0.112 0.000 1.158 68 G CA 0.587 45.639 45.100 -0.079 0.000 0.771 68 G HN 0.129 nan 8.290 nan 0.000 0.545 69 L N -0.274 120.857 121.223 -0.154 0.000 2.027 69 L HA -0.026 4.316 4.340 0.003 0.000 0.206 69 L C 2.943 179.682 176.870 -0.218 0.000 1.074 69 L CA 1.274 56.027 54.840 -0.144 0.000 0.745 69 L CB -0.467 41.539 42.059 -0.088 0.000 0.898 69 L HN 0.189 nan 8.230 nan 0.000 0.433 70 R N 0.855 121.110 120.500 -0.409 0.000 2.083 70 R HA -0.180 4.162 4.340 0.003 0.000 0.237 70 R C 2.374 178.571 176.300 -0.171 0.000 1.137 70 R CA 1.504 57.401 56.100 -0.338 0.000 0.951 70 R CB -0.342 29.687 30.300 -0.452 0.000 0.851 70 R HN 0.293 nan 8.270 nan 0.000 0.434 71 L N 1.015 122.151 121.223 -0.146 0.000 2.081 71 L HA -0.205 4.137 4.340 0.003 0.000 0.212 71 L C 1.650 178.478 176.870 -0.069 0.000 1.080 71 L CA 1.204 55.993 54.840 -0.086 0.000 0.754 71 L CB -0.381 41.637 42.059 -0.069 0.000 0.893 71 L HN 0.273 nan 8.230 nan 0.000 0.433 72 N N 0.125 118.780 118.700 -0.075 0.000 2.336 72 N HA -0.031 4.711 4.740 0.003 0.000 0.189 72 N C -0.014 175.460 175.510 -0.060 0.000 1.113 72 N CA 0.175 53.191 53.050 -0.057 0.000 0.858 72 N CB 0.113 38.570 38.487 -0.049 0.000 0.970 72 N HN 0.240 nan 8.380 nan 0.000 0.471 73 N N -0.421 118.237 118.700 -0.071 0.000 2.747 73 N HA -0.169 4.572 4.740 0.003 0.000 0.249 73 N C -0.174 175.292 175.510 -0.073 0.000 1.107 73 N CA 0.498 53.509 53.050 -0.065 0.000 0.707 73 N CB -1.173 37.285 38.487 -0.049 0.000 1.054 73 N HN 0.281 nan 8.380 nan 0.000 0.555 74 M N -0.212 119.339 119.600 -0.081 0.000 2.549 74 M HA 0.144 4.625 4.480 0.003 0.000 0.273 74 M C 0.507 176.757 176.300 -0.082 0.000 1.213 74 M CA -0.084 55.158 55.300 -0.096 0.000 0.976 74 M CB 0.150 32.711 32.600 -0.065 0.000 1.457 74 M HN 0.222 nan 8.290 nan 0.000 0.485 75 N N 1.311 119.989 118.700 -0.037 0.000 2.758 75 N HA 0.097 4.838 4.740 0.003 0.000 0.293 75 N C -0.950 174.617 175.510 0.095 0.000 1.273 75 N CA -0.155 52.962 53.050 0.110 0.000 1.022 75 N CB 0.003 38.528 38.487 0.062 0.000 1.334 75 N HN 0.224 nan 8.380 nan 0.000 0.519 76 K N 1.395 121.731 120.400 -0.106 0.000 2.572 76 K HA 0.275 4.596 4.320 0.003 0.000 0.244 76 K C -1.419 175.011 176.600 -0.284 0.000 0.965 76 K CA -0.436 55.787 56.287 -0.106 0.000 0.943 76 K CB 0.966 33.397 32.500 -0.116 0.000 1.154 76 K HN 0.111 nan 8.250 nan 0.000 0.447 77 Y N 0.387 120.708 120.300 0.035 0.000 2.485 77 Y HA 0.182 4.734 4.550 0.002 0.000 0.345 77 Y C 0.923 176.838 175.900 0.025 0.000 0.998 77 Y CA -0.701 57.428 58.100 0.048 0.000 1.059 77 Y CB 1.687 40.185 38.460 0.063 0.000 1.234 77 Y HN 0.503 nan 8.280 nan 0.000 0.461 78 D N 0.780 121.302 120.400 0.203 0.000 2.271 78 D HA -0.008 4.634 4.640 0.003 0.000 0.206 78 D C -0.668 175.535 176.300 -0.161 0.000 0.967 78 D CA 1.325 55.346 54.000 0.035 0.000 0.867 78 D CB 0.479 41.352 40.800 0.123 0.000 0.960 78 D HN 0.376 nan 8.370 nan 0.000 0.509 79 Y N -0.659 119.746 120.300 0.175 0.000 2.562 79 Y HA 0.405 4.957 4.550 0.003 0.000 0.345 79 Y C -0.397 175.553 175.900 0.084 0.000 1.045 79 Y CA -0.992 57.182 58.100 0.124 0.000 1.028 79 Y CB 2.183 40.684 38.460 0.069 0.000 1.297 79 Y HN -0.423 nan 8.280 nan 0.000 0.463 80 V N 3.169 123.234 119.914 0.252 0.000 2.789 80 V HA 0.571 4.693 4.120 0.003 0.000 0.311 80 V C -1.453 174.791 176.094 0.250 0.000 1.073 80 V CA -0.737 61.627 62.300 0.105 0.000 0.921 80 V CB 2.234 34.004 31.823 -0.089 0.000 1.009 80 V HN 0.532 nan 8.190 nan 0.000 0.426 81 L N 4.687 126.004 121.223 0.156 0.000 2.409 81 L HA 0.918 5.259 4.340 0.003 0.000 0.272 81 L C -0.180 176.798 176.870 0.180 0.000 0.980 81 L CA 0.317 55.263 54.840 0.177 0.000 0.826 81 L CB 2.206 44.305 42.059 0.066 0.000 1.268 81 L HN 0.927 nan 8.230 nan 0.000 0.407 82 T N 1.008 115.711 114.554 0.248 0.000 2.896 82 T HA 0.961 5.313 4.350 0.003 0.000 0.297 82 T C -0.242 174.569 174.700 0.185 0.000 1.108 82 T CA -0.060 62.174 62.100 0.224 0.000 1.004 82 T CB 1.845 70.894 68.868 0.301 0.000 1.159 82 T HN 0.821 nan 8.240 nan 0.000 0.499 83 G N 0.072 108.979 108.800 0.178 0.000 3.418 83 G HA2 0.400 4.362 3.960 0.003 0.000 0.179 83 G HA3 0.400 4.362 3.960 0.003 0.000 0.179 83 G C -1.191 173.827 174.900 0.195 0.000 1.212 83 G CA -0.783 44.419 45.100 0.170 0.000 0.935 83 G HN 0.860 nan 8.290 nan 0.000 0.716 84 Y N 2.442 122.781 120.300 0.065 0.000 2.650 84 Y HA 0.449 5.001 4.550 0.003 0.000 0.331 84 Y C -0.406 175.518 175.900 0.040 0.000 1.165 84 Y CA 0.643 58.771 58.100 0.048 0.000 1.473 84 Y CB 0.373 38.820 38.460 -0.022 0.000 1.224 84 Y HN 0.268 nan 8.280 nan 0.000 0.533 85 T N 7.858 122.089 114.554 -0.538 0.000 2.952 85 T HA 0.322 4.674 4.350 0.003 0.000 0.305 85 T C 0.361 174.708 174.700 -0.589 0.000 1.064 85 T CA -0.947 60.910 62.100 -0.404 0.000 1.008 85 T CB 1.952 70.789 68.868 -0.052 0.000 1.078 85 T HN 0.757 nan 8.240 nan 0.000 0.459 86 R N 0.558 120.797 120.500 -0.436 0.000 2.316 86 R HA 0.203 4.545 4.340 0.003 0.000 0.201 86 R C -0.615 175.635 176.300 -0.082 0.000 0.888 86 R CA 0.029 55.979 56.100 -0.249 0.000 1.041 86 R CB 0.458 30.695 30.300 -0.105 0.000 1.115 86 R HN 0.541 nan 8.270 nan 0.000 0.559 87 D N 0.844 121.204 120.400 -0.067 0.000 2.249 87 D HA 0.060 4.701 4.640 0.003 0.000 0.246 87 D C 0.528 176.861 176.300 0.055 0.000 1.114 87 D CA -0.018 53.997 54.000 0.024 0.000 0.854 87 D CB 1.882 42.722 40.800 0.068 0.000 1.132 87 D HN -0.069 nan 8.370 nan 0.000 0.461 88 K N 1.447 121.869 120.400 0.036 0.000 2.002 88 K HA -0.169 4.152 4.320 0.003 0.000 0.209 88 K C 1.746 178.358 176.600 0.018 0.000 1.048 88 K CA 1.559 57.853 56.287 0.013 0.000 0.930 88 K CB 0.020 32.527 32.500 0.011 0.000 0.714 88 K HN 0.470 nan 8.250 nan 0.000 0.438 89 S N 0.036 115.763 115.700 0.044 0.000 2.399 89 S HA -0.169 4.303 4.470 0.003 0.000 0.231 89 S C 1.920 176.543 174.600 0.038 0.000 1.022 89 S CA 0.900 59.119 58.200 0.031 0.000 0.983 89 S CB -0.673 62.553 63.200 0.043 0.000 0.803 89 S HN 0.400 nan 8.310 nan 0.000 0.480 90 F N 1.841 121.762 119.950 -0.049 0.000 2.113 90 F HA 0.065 4.593 4.527 0.003 0.000 0.297 90 F C 2.063 177.811 175.800 -0.087 0.000 1.103 90 F CA 1.146 59.113 58.000 -0.055 0.000 1.248 90 F CB -0.444 38.531 39.000 -0.042 0.000 0.999 90 F HN 0.235 nan 8.300 nan 0.000 0.475 91 L N 0.622 121.909 121.223 0.107 0.000 2.046 91 L HA -0.083 4.258 4.340 0.003 0.000 0.208 91 L C 2.415 179.200 176.870 -0.143 0.000 1.077 91 L CA 2.039 56.850 54.840 -0.048 0.000 0.747 91 L CB -1.381 40.593 42.059 -0.142 0.000 0.896 91 L HN 0.164 nan 8.230 nan 0.000 0.432 92 A N -1.023 121.726 122.820 -0.119 0.000 1.902 92 A HA -0.268 4.053 4.320 0.003 0.000 0.217 92 A C 2.317 179.801 177.584 -0.167 0.000 1.181 92 A CA 2.161 54.122 52.037 -0.126 0.000 0.623 92 A CB -0.677 18.271 19.000 -0.086 0.000 0.818 92 A HN 0.520 nan 8.150 nan 0.000 0.443 93 M N -0.191 119.284 119.600 -0.208 0.000 2.159 93 M HA -0.072 4.410 4.480 0.003 0.000 0.263 93 M C 1.865 177.965 176.300 -0.334 0.000 1.063 93 M CA 1.601 56.737 55.300 -0.274 0.000 1.110 93 M CB -0.563 31.829 32.600 -0.347 0.000 1.374 93 M HN 0.115 nan 8.290 nan 0.000 0.411 94 V N -0.307 119.394 119.914 -0.354 0.000 2.343 94 V HA -0.235 3.887 4.120 0.003 0.000 0.247 94 V C 2.504 178.417 176.094 -0.302 0.000 1.051 94 V CA 1.816 63.918 62.300 -0.331 0.000 1.036 94 V CB -1.296 30.388 31.823 -0.231 0.000 0.654 94 V HN 0.576 nan 8.190 nan 0.000 0.451 95 V N -1.115 118.658 119.914 -0.235 0.000 2.427 95 V HA -0.204 3.917 4.120 0.003 0.000 0.248 95 V C 2.105 178.071 176.094 -0.213 0.000 1.051 95 V CA 2.305 64.483 62.300 -0.204 0.000 1.048 95 V CB -0.855 30.891 31.823 -0.128 0.000 0.666 95 V HN 0.462 nan 8.190 nan 0.000 0.456 96 D N 0.722 120.995 120.400 -0.212 0.000 2.123 96 D HA -0.131 4.511 4.640 0.003 0.000 0.196 96 D C 2.117 178.247 176.300 -0.283 0.000 0.992 96 D CA 2.193 56.070 54.000 -0.205 0.000 0.833 96 D CB -0.212 40.476 40.800 -0.186 0.000 0.954 96 D HN 0.560 nan 8.370 nan 0.000 0.455 97 I N 0.359 120.691 120.570 -0.397 0.000 2.202 97 I HA -0.218 3.954 4.170 0.003 0.000 0.242 97 I C 2.445 178.317 176.117 -0.407 0.000 1.091 97 I CA 0.553 61.505 61.300 -0.579 0.000 1.368 97 I CB -0.123 37.470 38.000 -0.677 0.000 1.058 97 I HN -0.123 nan 8.210 nan 0.000 0.410 98 V N 0.364 120.057 119.914 -0.369 0.000 2.332 98 V HA -0.337 3.784 4.120 0.003 0.000 0.248 98 V C 2.449 178.419 176.094 -0.207 0.000 1.055 98 V CA 1.944 64.040 62.300 -0.340 0.000 1.038 98 V CB -0.704 30.803 31.823 -0.525 0.000 0.651 98 V HN 0.427 nan 8.190 nan 0.000 0.450 99 Q N 0.436 120.126 119.800 -0.183 0.000 2.014 99 Q HA -0.286 4.055 4.340 0.003 0.000 0.207 99 Q C 2.279 178.229 176.000 -0.083 0.000 0.993 99 Q CA 2.656 58.392 55.803 -0.111 0.000 0.850 99 Q CB -0.392 28.282 28.738 -0.106 0.000 0.916 99 Q HN 0.741 nan 8.270 nan 0.000 0.417 100 E N -0.735 119.404 120.200 -0.103 0.000 2.077 100 E HA -0.170 4.181 4.350 0.003 0.000 0.193 100 E C 1.948 178.555 176.600 0.011 0.000 0.989 100 E CA 1.051 57.431 56.400 -0.034 0.000 0.800 100 E CB -0.177 29.515 29.700 -0.014 0.000 0.746 100 E HN 0.425 nan 8.360 nan 0.000 0.452 101 L N 0.483 121.700 121.223 -0.011 0.000 2.127 101 L HA -0.193 4.148 4.340 0.003 0.000 0.211 101 L C 2.566 179.455 176.870 0.030 0.000 1.089 101 L CA 1.270 56.143 54.840 0.055 0.000 0.757 101 L CB -0.298 41.785 42.059 0.040 0.000 0.899 101 L HN 0.092 nan 8.230 nan 0.000 0.434 102 K N -0.430 119.964 120.400 -0.010 0.000 2.155 102 K HA -0.142 4.180 4.320 0.003 0.000 0.203 102 K C 2.172 178.776 176.600 0.006 0.000 1.052 102 K CA 0.962 57.248 56.287 -0.003 0.000 0.948 102 K CB 0.018 32.511 32.500 -0.012 0.000 0.728 102 K HN 0.378 nan 8.250 nan 0.000 0.448 103 Q N 0.301 120.103 119.800 0.004 0.000 2.084 103 Q HA -0.225 4.117 4.340 0.003 0.000 0.202 103 Q C 2.152 178.163 176.000 0.017 0.000 0.978 103 Q CA 1.380 57.188 55.803 0.009 0.000 0.844 103 Q CB -0.025 28.718 28.738 0.009 0.000 0.898 103 Q HN 0.165 nan 8.270 nan 0.000 0.426 104 Q N 0.976 120.794 119.800 0.031 0.000 2.084 104 Q HA -0.105 4.236 4.340 0.003 0.000 0.202 104 Q C -0.056 175.959 176.000 0.024 0.000 0.978 104 Q CA 1.163 56.987 55.803 0.035 0.000 0.844 104 Q CB 0.218 28.992 28.738 0.061 0.000 0.898 104 Q HN 0.118 nan 8.270 nan 0.000 0.426 105 N N -0.920 117.795 118.700 0.026 0.000 2.609 105 N HA 0.267 5.008 4.740 0.003 0.000 0.268 105 N C -2.535 172.980 175.510 0.008 0.000 1.106 105 N CA -1.920 51.139 53.050 0.016 0.000 0.823 105 N CB 1.560 40.059 38.487 0.020 0.000 1.263 105 N HN -0.173 nan 8.380 nan 0.000 0.533 106 P HA -0.123 nan 4.420 nan 0.000 0.217 106 P C 0.517 177.816 177.300 -0.002 0.000 1.148 106 P CA 1.312 64.414 63.100 0.003 0.000 0.834 106 P CB 0.257 31.958 31.700 0.003 0.000 0.783 107 R N -1.190 119.304 120.500 -0.010 0.000 2.313 107 R HA 0.124 4.465 4.340 0.003 0.000 0.199 107 R C 0.827 177.093 176.300 -0.057 0.000 0.958 107 R CA -0.297 55.788 56.100 -0.024 0.000 1.047 107 R CB -0.700 29.585 30.300 -0.024 0.000 0.955 107 R HN 0.252 nan 8.270 nan 0.000 0.481 108 L N 1.795 122.993 121.223 -0.042 0.000 2.540 108 L HA 0.009 4.351 4.340 0.003 0.000 0.276 108 L C -0.450 176.379 176.870 -0.069 0.000 1.212 108 L CA 0.115 54.916 54.840 -0.065 0.000 0.893 108 L CB 0.662 42.720 42.059 -0.002 0.000 1.138 108 L HN -0.177 nan 8.230 nan 0.000 0.491 109 V N 6.205 126.009 119.914 -0.184 0.000 2.370 109 V HA 0.145 4.266 4.120 0.003 0.000 0.279 109 V C -0.546 175.645 176.094 0.160 0.000 1.029 109 V CA -0.470 61.795 62.300 -0.059 0.000 0.870 109 V CB 1.040 32.761 31.823 -0.170 0.000 0.984 109 V HN 0.551 nan 8.190 nan 0.000 0.451 110 Y N 6.065 126.395 120.300 0.051 0.000 2.404 110 Y HA 0.551 5.103 4.550 0.002 0.000 0.344 110 Y C -0.273 175.687 175.900 0.100 0.000 0.970 110 Y CA -1.310 56.834 58.100 0.072 0.000 1.180 110 Y CB 1.332 39.812 38.460 0.035 0.000 1.138 110 Y HN 0.366 nan 8.280 nan 0.000 0.510 111 V N 7.184 127.228 119.914 0.216 0.000 2.385 111 V HA 0.247 4.369 4.120 0.003 0.000 0.269 111 V C -0.124 175.877 176.094 -0.155 0.000 1.043 111 V CA -0.573 61.730 62.300 0.005 0.000 0.906 111 V CB 0.724 32.597 31.823 0.084 0.000 0.995 111 V HN 0.931 nan 8.190 nan 0.000 0.467 112 C N 4.920 124.017 119.300 -0.338 0.000 2.369 112 C HA 0.635 5.096 4.460 0.003 0.000 0.322 112 C C -0.556 174.382 174.990 -0.086 0.000 1.258 112 C CA -0.632 58.215 59.018 -0.285 0.000 1.487 112 C CB 0.927 28.304 27.740 -0.604 0.000 2.165 112 C HN 0.918 nan 8.230 nan 0.000 0.483 113 D N 6.337 126.745 120.400 0.014 0.000 2.454 113 D HA 0.419 5.061 4.640 0.003 0.000 0.225 113 D C -2.295 174.006 176.300 0.001 0.000 1.081 113 D CA -1.918 52.093 54.000 0.018 0.000 0.864 113 D CB 1.406 42.245 40.800 0.065 0.000 1.040 113 D HN 0.402 nan 8.370 nan 0.000 0.517 114 P HA 0.052 nan 4.420 nan 0.000 0.231 114 P C -0.368 176.693 177.300 -0.398 0.000 1.756 114 P CA -0.345 62.513 63.100 -0.403 0.000 0.990 114 P CB 0.056 31.493 31.700 -0.439 0.000 1.973 115 V N 2.630 122.444 119.914 -0.167 0.000 2.458 115 V HA -0.048 4.074 4.120 0.003 0.000 0.287 115 V C 1.522 177.568 176.094 -0.080 0.000 1.009 115 V CA 1.044 63.336 62.300 -0.014 0.000 1.091 115 V CB -0.132 31.802 31.823 0.186 0.000 0.960 115 V HN 0.386 nan 8.190 nan 0.000 0.476 116 L N 3.667 124.858 121.223 -0.055 0.000 2.746 116 L HA 0.631 4.973 4.340 0.003 0.000 0.230 116 L C 1.028 177.902 176.870 0.007 0.000 1.034 116 L CA 0.763 55.562 54.840 -0.068 0.000 0.922 116 L CB 0.584 42.500 42.059 -0.238 0.000 1.496 116 L HN 0.816 nan 8.230 nan 0.000 0.498 117 G N -1.222 107.536 108.800 -0.069 0.000 2.335 117 G HA2 0.381 4.342 3.960 0.003 0.000 0.291 117 G HA3 0.381 4.342 3.960 0.003 0.000 0.291 117 G C -2.401 172.183 174.900 -0.526 0.000 1.261 117 G CA -0.161 44.559 45.100 -0.635 0.000 0.871 117 G HN -0.116 nan 8.290 nan 0.000 0.491 118 D N -1.055 118.756 120.400 -0.982 0.000 2.671 118 D HA 0.490 5.132 4.640 0.003 0.000 0.273 118 D C -1.299 174.298 176.300 -1.171 0.000 1.264 118 D CA -0.528 52.981 54.000 -0.819 0.000 0.788 118 D CB 1.934 42.293 40.800 -0.736 0.000 1.324 118 D HN 0.348 nan 8.370 nan 0.000 0.424 119 K N 1.738 121.625 120.400 -0.855 0.000 2.425 119 K HA 0.295 4.617 4.320 0.003 0.000 0.259 119 K C 0.059 176.398 176.600 -0.435 0.000 0.978 119 K CA -0.653 55.231 56.287 -0.671 0.000 0.883 119 K CB 1.479 33.728 32.500 -0.419 0.000 1.110 119 K HN 0.431 nan 8.250 nan 0.000 0.436 120 W N 2.242 123.439 121.300 -0.172 0.000 1.715 120 W HA -0.107 4.555 4.660 0.002 0.000 0.276 120 W C 1.838 178.308 176.519 -0.082 0.000 0.823 120 W CA -0.052 57.233 57.345 -0.100 0.000 1.025 120 W CB -0.114 29.296 29.460 -0.083 0.000 1.131 120 W HN 0.594 nan 8.180 nan 0.000 0.507 121 D N -0.711 119.833 120.400 0.239 0.000 2.120 121 D HA -0.138 4.504 4.640 0.003 0.000 0.191 121 D C 1.720 178.050 176.300 0.051 0.000 0.994 121 D CA 2.358 56.420 54.000 0.104 0.000 0.838 121 D CB -0.661 40.178 40.800 0.066 0.000 0.976 121 D HN 0.413 nan 8.370 nan 0.000 0.447 122 G N -0.508 108.304 108.800 0.020 0.000 2.327 122 G HA2 -0.021 3.940 3.960 0.003 0.000 0.193 122 G HA3 -0.021 3.940 3.960 0.003 0.000 0.193 122 G C 0.270 175.137 174.900 -0.055 0.000 1.535 122 G CA -0.230 44.863 45.100 -0.013 0.000 0.598 122 G HN 0.206 nan 8.290 nan 0.000 1.134 123 E N 0.748 120.917 120.200 -0.052 0.000 2.404 123 E HA 0.458 4.810 4.350 0.003 0.000 0.261 123 E C 0.203 176.663 176.600 -0.233 0.000 1.074 123 E CA -0.151 56.195 56.400 -0.091 0.000 0.917 123 E CB 0.794 30.464 29.700 -0.049 0.000 0.965 123 E HN 0.132 nan 8.360 nan 0.000 0.433 124 G N 1.437 110.049 108.800 -0.313 0.000 2.343 124 G HA2 0.367 4.328 3.960 0.003 0.000 0.319 124 G HA3 0.367 4.328 3.960 0.003 0.000 0.319 124 G C -0.919 173.614 174.900 -0.611 0.000 1.126 124 G CA -0.474 44.169 45.100 -0.762 0.000 0.889 124 G HN 0.457 nan 8.290 nan 0.000 0.457 125 S N 1.663 116.897 115.700 -0.776 0.000 2.472 125 S HA 0.677 5.148 4.470 0.003 0.000 0.303 125 S C -0.293 174.020 174.600 -0.479 0.000 1.099 125 S CA -0.848 57.095 58.200 -0.429 0.000 1.077 125 S CB 2.019 65.069 63.200 -0.250 0.000 1.031 125 S HN 0.489 nan 8.310 nan 0.000 0.487 126 M N 2.838 122.338 119.600 -0.167 0.000 2.277 126 M HA 0.434 4.916 4.480 0.003 0.000 0.350 126 M C -0.877 175.442 176.300 0.031 0.000 1.180 126 M CA -0.409 54.856 55.300 -0.057 0.000 1.103 126 M CB 0.638 33.277 32.600 0.065 0.000 1.577 126 M HN 0.794 nan 8.290 nan 0.000 0.459 127 Y N 2.493 122.855 120.300 0.103 0.000 2.444 127 Y HA 0.501 5.052 4.550 0.003 0.000 0.249 127 Y C 0.144 176.144 175.900 0.168 0.000 1.134 127 Y CA -0.284 57.897 58.100 0.135 0.000 1.261 127 Y CB 0.239 38.799 38.460 0.165 0.000 1.143 127 Y HN 0.422 nan 8.280 nan 0.000 0.523 128 V N 0.384 120.444 119.914 0.242 0.000 3.049 128 V HA 0.515 4.636 4.120 0.003 0.000 0.309 128 V C -2.491 173.666 176.094 0.104 0.000 1.148 128 V CA -2.780 59.609 62.300 0.147 0.000 0.990 128 V CB 2.444 34.308 31.823 0.068 0.000 1.039 128 V HN -0.187 nan 8.190 nan 0.000 0.430 129 P HA 0.116 nan 4.420 nan 0.000 0.264 129 P C 0.322 177.658 177.300 0.061 0.000 1.183 129 P CA 0.349 63.491 63.100 0.070 0.000 0.763 129 P CB 0.357 32.093 31.700 0.060 0.000 0.807 130 E N 1.606 121.838 120.200 0.052 0.000 2.472 130 E HA -0.150 4.202 4.350 0.003 0.000 0.200 130 E C 0.957 177.579 176.600 0.037 0.000 1.046 130 E CA 0.554 56.978 56.400 0.040 0.000 0.871 130 E CB -0.097 29.622 29.700 0.033 0.000 0.806 130 E HN 0.605 nan 8.360 nan 0.000 0.533 131 D N 0.323 120.746 120.400 0.038 0.000 2.363 131 D HA -0.115 4.527 4.640 0.003 0.000 0.226 131 D C 1.516 177.836 176.300 0.033 0.000 1.020 131 D CA 0.293 54.311 54.000 0.031 0.000 0.892 131 D CB 0.157 40.973 40.800 0.027 0.000 0.900 131 D HN 0.167 nan 8.370 nan 0.000 0.531 132 L N -0.059 121.197 121.223 0.056 0.000 2.354 132 L HA 0.088 4.430 4.340 0.003 0.000 0.212 132 L C 2.175 179.136 176.870 0.150 0.000 1.091 132 L CA 0.261 55.151 54.840 0.084 0.000 0.828 132 L CB -0.624 41.516 42.059 0.136 0.000 0.973 132 L HN 0.030 nan 8.230 nan 0.000 0.461 133 L N 1.032 122.326 121.223 0.119 0.000 2.021 133 L HA -0.157 4.184 4.340 0.003 0.000 0.215 133 L C -0.553 176.368 176.870 0.084 0.000 1.074 133 L CA 2.391 57.289 54.840 0.097 0.000 0.760 133 L CB -1.696 40.368 42.059 0.009 0.000 0.889 133 L HN 0.148 nan 8.230 nan 0.000 0.433 134 P HA -0.121 nan 4.420 nan 0.000 0.216 134 P C 2.066 179.379 177.300 0.020 0.000 1.150 134 P CA 1.463 64.577 63.100 0.024 0.000 0.837 134 P CB -0.016 31.690 31.700 0.011 0.000 0.786 135 V N -1.806 118.111 119.914 0.005 0.000 2.295 135 V HA -0.262 3.859 4.120 0.003 0.000 0.246 135 V C 2.163 178.221 176.094 -0.060 0.000 1.049 135 V CA 1.766 64.033 62.300 -0.055 0.000 1.024 135 V CB -1.459 30.290 31.823 -0.125 0.000 0.648 135 V HN 0.031 nan 8.190 nan 0.000 0.447 136 Y N 0.858 121.147 120.300 -0.018 0.000 2.145 136 Y HA -0.198 4.354 4.550 0.002 0.000 0.286 136 Y C 2.537 178.421 175.900 -0.026 0.000 1.145 136 Y CA 1.751 59.839 58.100 -0.021 0.000 1.148 136 Y CB -0.378 38.058 38.460 -0.040 0.000 0.981 136 Y HN 0.178 nan 8.280 nan 0.000 0.507 137 K N -0.054 120.423 120.400 0.128 0.000 2.002 137 K HA -0.204 4.117 4.320 0.003 0.000 0.209 137 K C 1.889 178.509 176.600 0.034 0.000 1.048 137 K CA 2.044 58.364 56.287 0.054 0.000 0.930 137 K CB -0.238 32.275 32.500 0.022 0.000 0.714 137 K HN 0.406 nan 8.250 nan 0.000 0.438 138 E N 0.126 120.340 120.200 0.022 0.000 2.230 138 E HA -0.077 4.275 4.350 0.003 0.000 0.192 138 E C 1.467 178.069 176.600 0.004 0.000 0.987 138 E CA 0.880 57.285 56.400 0.008 0.000 0.841 138 E CB 0.311 30.012 29.700 -0.000 0.000 0.783 138 E HN 0.200 nan 8.360 nan 0.000 0.481 139 K N -0.679 119.719 120.400 -0.003 0.000 2.493 139 K HA 0.117 4.438 4.320 0.003 0.000 0.201 139 K C 1.827 178.434 176.600 0.011 0.000 1.355 139 K CA 0.077 56.358 56.287 -0.011 0.000 0.953 139 K CB 0.649 33.124 32.500 -0.041 0.000 1.316 139 K HN -0.149 nan 8.250 nan 0.000 0.522 140 V N 1.289 121.207 119.914 0.007 0.000 2.232 140 V HA -0.210 3.911 4.120 0.003 0.000 0.239 140 V C 2.138 178.309 176.094 0.128 0.000 1.040 140 V CA 1.586 63.932 62.300 0.076 0.000 0.996 140 V CB -0.425 31.400 31.823 0.004 0.000 0.638 140 V HN -0.004 nan 8.190 nan 0.000 0.453 141 V N 0.724 120.706 119.914 0.113 0.000 2.317 141 V HA -0.221 3.900 4.120 0.003 0.000 0.251 141 V C 0.077 176.198 176.094 0.045 0.000 1.065 141 V CA 2.797 65.132 62.300 0.058 0.000 1.049 141 V CB -2.081 29.767 31.823 0.041 0.000 0.651 141 V HN 0.505 nan 8.190 nan 0.000 0.450 142 P HA -0.127 nan 4.420 nan 0.000 0.219 142 P C 1.829 179.168 177.300 0.065 0.000 1.146 142 P CA 1.347 64.474 63.100 0.045 0.000 0.808 142 P CB -0.002 31.718 31.700 0.034 0.000 0.779 143 L N -2.126 119.158 121.223 0.102 0.000 2.307 143 L HA 0.144 4.486 4.340 0.003 0.000 0.211 143 L C 1.166 178.185 176.870 0.248 0.000 1.099 143 L CA -0.184 54.753 54.840 0.161 0.000 0.816 143 L CB -0.510 41.658 42.059 0.183 0.000 0.952 143 L HN -0.100 nan 8.230 nan 0.000 0.455 144 A N -0.235 122.671 122.820 0.144 0.000 2.425 144 A HA 0.024 4.346 4.320 0.003 0.000 0.242 144 A C 0.426 178.005 177.584 -0.007 0.000 1.077 144 A CA 0.010 52.001 52.037 -0.077 0.000 0.781 144 A CB 0.191 18.997 19.000 -0.324 0.000 1.020 144 A HN 0.271 nan 8.150 nan 0.000 0.494 145 D N 0.158 120.551 120.400 -0.010 0.000 2.454 145 D HA 0.221 4.863 4.640 0.003 0.000 0.219 145 D C -0.205 176.114 176.300 0.032 0.000 1.081 145 D CA 0.877 54.903 54.000 0.044 0.000 0.867 145 D CB 0.501 41.352 40.800 0.084 0.000 1.054 145 D HN 0.489 nan 8.370 nan 0.000 0.500 146 I N 2.184 122.742 120.570 -0.019 0.000 2.571 146 I HA 0.333 4.504 4.170 0.003 0.000 0.289 146 I C -0.779 175.296 176.117 -0.069 0.000 1.115 146 I CA -0.876 60.423 61.300 -0.003 0.000 1.045 146 I CB 2.596 40.628 38.000 0.053 0.000 1.238 146 I HN -0.164 nan 8.210 nan 0.000 0.424 147 I N 2.245 122.781 120.570 -0.056 0.000 2.730 147 I HA 0.696 4.867 4.170 0.003 0.000 0.298 147 I C -0.159 175.941 176.117 -0.028 0.000 1.089 147 I CA -0.467 60.788 61.300 -0.076 0.000 1.041 147 I CB 2.571 40.507 38.000 -0.107 0.000 1.235 147 I HN 0.578 nan 8.210 nan 0.000 0.423 148 T N 1.245 115.788 114.554 -0.020 0.000 3.585 148 T HA 0.487 4.839 4.350 0.003 0.000 0.252 148 T C -2.606 172.054 174.700 -0.067 0.000 1.382 148 T CA -1.430 60.673 62.100 0.004 0.000 1.584 148 T CB 0.151 69.087 68.868 0.114 0.000 0.892 148 T HN 0.558 nan 8.240 nan 0.000 0.671 149 P HA 0.284 nan 4.420 nan 0.000 0.281 149 P C -0.305 176.920 177.300 -0.124 0.000 1.249 149 P CA -0.402 62.623 63.100 -0.126 0.000 0.810 149 P CB 1.079 32.688 31.700 -0.152 0.000 1.008 150 N N 0.816 119.447 118.700 -0.115 0.000 2.374 150 N HA 0.005 4.747 4.740 0.003 0.000 0.284 150 N C 1.328 176.785 175.510 -0.088 0.000 1.280 150 N CA -0.293 52.693 53.050 -0.106 0.000 0.963 150 N CB -0.410 38.024 38.487 -0.089 0.000 1.141 150 N HN 0.485 nan 8.380 nan 0.000 0.565 151 Q N -1.332 118.429 119.800 -0.066 0.000 2.020 151 Q HA -0.178 4.164 4.340 0.003 0.000 0.202 151 Q C 1.652 177.631 176.000 -0.034 0.000 0.982 151 Q CA 1.332 57.102 55.803 -0.054 0.000 0.838 151 Q CB -0.318 28.395 28.738 -0.043 0.000 0.899 151 Q HN 0.610 nan 8.270 nan 0.000 0.423 152 F N 1.728 121.571 119.950 -0.179 0.000 2.065 152 F HA -0.240 4.289 4.527 0.002 0.000 0.298 152 F C 1.775 177.464 175.800 -0.184 0.000 1.112 152 F CA 2.352 60.235 58.000 -0.195 0.000 1.212 152 F CB -0.369 38.478 39.000 -0.254 0.000 0.975 152 F HN 0.204 nan 8.300 nan 0.000 0.476 153 E N 0.067 120.091 120.200 -0.292 0.000 2.110 153 E HA -0.190 4.162 4.350 0.003 0.000 0.193 153 E C 2.343 178.751 176.600 -0.320 0.000 0.988 153 E CA 1.084 57.248 56.400 -0.393 0.000 0.804 153 E CB -0.473 29.073 29.700 -0.256 0.000 0.745 153 E HN 0.508 nan 8.360 nan 0.000 0.458 154 A N 1.453 124.139 122.820 -0.224 0.000 1.930 154 A HA -0.237 4.084 4.320 0.003 0.000 0.217 154 A C 1.926 179.397 177.584 -0.189 0.000 1.175 154 A CA 1.418 53.347 52.037 -0.180 0.000 0.627 154 A CB -0.344 18.577 19.000 -0.133 0.000 0.815 154 A HN 0.170 nan 8.150 nan 0.000 0.443 155 E N -0.062 120.010 120.200 -0.213 0.000 2.051 155 E HA -0.147 4.205 4.350 0.003 0.000 0.192 155 E C 1.954 178.411 176.600 -0.239 0.000 0.991 155 E CA 1.177 57.458 56.400 -0.198 0.000 0.799 155 E CB -0.319 29.274 29.700 -0.177 0.000 0.748 155 E HN 0.610 nan 8.360 nan 0.000 0.449 156 L N 0.697 121.694 121.223 -0.376 0.000 2.083 156 L HA -0.187 4.155 4.340 0.003 0.000 0.209 156 L C 2.467 179.200 176.870 -0.228 0.000 1.083 156 L CA 0.864 55.490 54.840 -0.357 0.000 0.752 156 L CB -0.315 41.416 42.059 -0.546 0.000 0.899 156 L HN 0.178 nan 8.230 nan 0.000 0.433 157 L N -0.690 120.403 121.223 -0.217 0.000 2.109 157 L HA -0.148 4.194 4.340 0.003 0.000 0.207 157 L C 2.727 179.535 176.870 -0.102 0.000 1.086 157 L CA 1.501 56.255 54.840 -0.144 0.000 0.760 157 L CB -0.425 41.546 42.059 -0.146 0.000 0.910 157 L HN 0.373 nan 8.230 nan 0.000 0.437 158 S N -1.140 114.495 115.700 -0.108 0.000 2.486 158 S HA 0.119 4.591 4.470 0.003 0.000 0.220 158 S C 1.616 176.176 174.600 -0.067 0.000 1.011 158 S CA 0.442 58.597 58.200 -0.075 0.000 0.921 158 S CB 0.474 63.631 63.200 -0.072 0.000 0.785 158 S HN 0.483 nan 8.310 nan 0.000 0.517 159 G N 1.268 110.016 108.800 -0.087 0.000 2.143 159 G HA2 -0.287 3.675 3.960 0.003 0.000 0.248 159 G HA3 -0.287 3.675 3.960 0.003 0.000 0.248 159 G C -0.013 174.854 174.900 -0.055 0.000 0.991 159 G CA 0.329 45.387 45.100 -0.070 0.000 0.689 159 G HN 0.775 nan 8.290 nan 0.000 0.522 160 R N 0.066 120.529 120.500 -0.062 0.000 2.670 160 R HA 0.580 4.922 4.340 0.003 0.000 0.289 160 R C 0.089 176.349 176.300 -0.067 0.000 0.965 160 R CA -0.895 55.179 56.100 -0.043 0.000 0.899 160 R CB 0.936 31.219 30.300 -0.028 0.000 1.173 160 R HN 0.151 nan 8.270 nan 0.000 0.456 161 K N 3.117 123.481 120.400 -0.060 0.000 2.126 161 K HA 0.373 4.694 4.320 0.003 0.000 0.257 161 K C -0.320 176.159 176.600 -0.201 0.000 1.007 161 K CA -0.338 55.860 56.287 -0.149 0.000 0.928 161 K CB 1.047 33.442 32.500 -0.175 0.000 1.013 161 K HN 0.437 nan 8.250 nan 0.000 0.473 162 I N 1.788 122.173 120.570 -0.308 0.000 2.436 162 I HA 0.184 4.356 4.170 0.003 0.000 0.289 162 I C -0.105 175.794 176.117 -0.362 0.000 1.010 162 I CA -0.465 60.700 61.300 -0.224 0.000 1.098 162 I CB 1.459 39.388 38.000 -0.118 0.000 1.266 162 I HN 0.727 nan 8.210 nan 0.000 0.434 163 H N 2.163 121.233 119.070 -0.001 0.000 3.241 163 H HA 0.231 4.788 4.556 0.003 0.000 0.260 163 H C 0.192 175.521 175.328 0.001 0.000 1.084 163 H CA -0.058 55.991 56.048 0.001 0.000 1.203 163 H CB 0.780 30.543 29.762 0.001 0.000 1.524 163 H HN 0.606 nan 8.280 nan 0.000 0.521 164 S N -1.337 114.423 115.700 0.101 0.000 2.688 164 S HA 0.115 4.586 4.470 0.003 0.000 0.275 164 S C 0.691 175.311 174.600 0.033 0.000 1.175 164 S CA -0.876 57.361 58.200 0.061 0.000 0.818 164 S CB 2.435 65.672 63.200 0.061 0.000 1.157 164 S HN 0.178 nan 8.310 nan 0.000 0.482 165 Q N 0.732 120.547 119.800 0.026 0.000 2.050 165 Q HA -0.172 4.169 4.340 0.003 0.000 0.202 165 Q C 1.748 177.759 176.000 0.019 0.000 0.980 165 Q CA 2.198 58.012 55.803 0.018 0.000 0.840 165 Q CB -0.273 28.474 28.738 0.016 0.000 0.898 165 Q HN 0.801 nan 8.270 nan 0.000 0.424 166 E N 0.222 120.435 120.200 0.022 0.000 2.204 166 E HA -0.201 4.150 4.350 0.003 0.000 0.194 166 E C 1.404 178.019 176.600 0.024 0.000 0.989 166 E CA 1.128 57.541 56.400 0.022 0.000 0.824 166 E CB -0.215 29.497 29.700 0.020 0.000 0.756 166 E HN 0.575 nan 8.360 nan 0.000 0.477 167 E N 0.948 121.166 120.200 0.030 0.000 2.158 167 E HA 0.002 4.354 4.350 0.003 0.000 0.191 167 E C 2.065 178.670 176.600 0.009 0.000 0.982 167 E CA 0.793 57.211 56.400 0.030 0.000 0.823 167 E CB -0.032 29.703 29.700 0.058 0.000 0.766 167 E HN 0.363 nan 8.360 nan 0.000 0.468 168 A N 1.335 124.157 122.820 0.003 0.000 1.898 168 A HA -0.132 4.189 4.320 0.003 0.000 0.216 168 A C 2.174 179.756 177.584 -0.004 0.000 1.181 168 A CA 0.921 52.951 52.037 -0.012 0.000 0.620 168 A CB -0.551 18.442 19.000 -0.011 0.000 0.819 168 A HN 0.120 nan 8.150 nan 0.000 0.442 169 L N -1.154 120.076 121.223 0.012 0.000 2.093 169 L HA -0.150 4.191 4.340 0.003 0.000 0.208 169 L C 2.832 179.720 176.870 0.031 0.000 1.085 169 L CA 1.165 56.020 54.840 0.026 0.000 0.755 169 L CB -0.469 41.608 42.059 0.030 0.000 0.904 169 L HN 0.352 nan 8.230 nan 0.000 0.435 170 R N -0.566 119.948 120.500 0.022 0.000 2.092 170 R HA -0.093 4.248 4.340 0.003 0.000 0.231 170 R C 2.264 178.573 176.300 0.015 0.000 1.119 170 R CA 0.979 57.092 56.100 0.023 0.000 0.970 170 R CB -0.352 29.959 30.300 0.019 0.000 0.864 170 R HN 0.182 nan 8.270 nan 0.000 0.440 171 V N 1.305 121.217 119.914 -0.003 0.000 2.427 171 V HA -0.243 3.878 4.120 0.003 0.000 0.248 171 V C 2.281 178.356 176.094 -0.032 0.000 1.051 171 V CA 1.661 63.947 62.300 -0.024 0.000 1.048 171 V CB -0.307 31.488 31.823 -0.046 0.000 0.666 171 V HN 0.326 nan 8.190 nan 0.000 0.456 172 M N -0.639 118.946 119.600 -0.025 0.000 2.175 172 M HA -0.163 4.318 4.480 0.003 0.000 0.264 172 M C 1.902 178.214 176.300 0.020 0.000 1.063 172 M CA 1.620 56.886 55.300 -0.056 0.000 1.119 172 M CB -0.554 32.030 32.600 -0.027 0.000 1.377 172 M HN 0.292 nan 8.290 nan 0.000 0.415 173 D N 0.342 120.809 120.400 0.112 0.000 2.144 173 D HA -0.108 4.534 4.640 0.003 0.000 0.199 173 D C 1.951 178.321 176.300 0.116 0.000 0.984 173 D CA 1.282 55.389 54.000 0.177 0.000 0.834 173 D CB -0.131 40.727 40.800 0.096 0.000 0.955 173 D HN 0.379 nan 8.370 nan 0.000 0.465 174 M N -0.132 119.496 119.600 0.047 0.000 2.099 174 M HA -0.103 4.379 4.480 0.003 0.000 0.262 174 M C 2.296 178.603 176.300 0.011 0.000 1.067 174 M CA 1.047 56.361 55.300 0.023 0.000 1.124 174 M CB -0.244 32.355 32.600 -0.003 0.000 1.353 174 M HN -0.011 nan 8.290 nan 0.000 0.410 175 L N -1.053 120.149 121.223 -0.034 0.000 2.083 175 L HA -0.252 4.089 4.340 0.003 0.000 0.209 175 L C 2.653 179.495 176.870 -0.047 0.000 1.083 175 L CA 1.025 55.820 54.840 -0.076 0.000 0.752 175 L CB -1.106 40.862 42.059 -0.152 0.000 0.899 175 L HN 0.380 nan 8.230 nan 0.000 0.433 176 H N -0.186 118.881 119.070 -0.005 0.000 2.352 176 H HA -0.138 4.419 4.556 0.003 0.000 0.299 176 H C 2.631 177.960 175.328 0.003 0.000 1.097 176 H CA 1.896 57.945 56.048 0.002 0.000 1.311 176 H CB -0.212 29.552 29.762 0.004 0.000 1.377 176 H HN 0.427 nan 8.280 nan 0.000 0.504 177 S N 0.198 115.979 115.700 0.135 0.000 2.423 177 S HA -0.130 4.342 4.470 0.003 0.000 0.231 177 S C 2.196 176.825 174.600 0.049 0.000 1.014 177 S CA 0.961 59.205 58.200 0.073 0.000 0.965 177 S CB -0.384 62.845 63.200 0.049 0.000 0.785 177 S HN 0.267 nan 8.310 nan 0.000 0.495 178 M N 0.870 120.493 119.600 0.039 0.000 2.374 178 M HA 0.154 4.635 4.480 0.003 0.000 0.264 178 M C 1.907 178.225 176.300 0.031 0.000 1.067 178 M CA 1.271 56.585 55.300 0.024 0.000 1.103 178 M CB -0.119 32.485 32.600 0.006 0.000 1.402 178 M HN 0.728 nan 8.290 nan 0.000 0.444 179 G N -0.949 107.879 108.800 0.047 0.000 4.455 179 G HA2 -0.042 3.920 3.960 0.003 0.000 0.182 179 G HA3 -0.042 3.920 3.960 0.003 0.000 0.182 179 G C -2.463 172.479 174.900 0.071 0.000 1.631 179 G CA -0.715 44.417 45.100 0.053 0.000 0.878 179 G HN 0.214 nan 8.290 nan 0.000 0.295 180 P HA 0.249 nan 4.420 nan 0.000 0.264 180 P C -0.482 176.927 177.300 0.182 0.000 1.193 180 P CA 0.399 63.534 63.100 0.058 0.000 0.763 180 P CB 0.996 32.682 31.700 -0.023 0.000 0.810 181 D N 0.735 121.243 120.400 0.181 0.000 2.323 181 D HA -0.003 4.639 4.640 0.003 0.000 0.209 181 D C 0.256 176.756 176.300 0.333 0.000 0.973 181 D CA 1.297 55.441 54.000 0.240 0.000 0.874 181 D CB 0.225 41.094 40.800 0.114 0.000 0.930 181 D HN 0.337 nan 8.370 nan 0.000 0.521 182 T N 0.683 115.362 114.554 0.207 0.000 2.812 182 T HA 0.491 4.843 4.350 0.003 0.000 0.282 182 T C -0.409 174.307 174.700 0.027 0.000 0.990 182 T CA -0.535 61.666 62.100 0.168 0.000 0.960 182 T CB 2.649 71.592 68.868 0.124 0.000 0.948 182 T HN -0.335 nan 8.240 nan 0.000 0.438 183 V N 3.668 123.566 119.914 -0.026 0.000 2.638 183 V HA 0.654 4.775 4.120 0.003 0.000 0.306 183 V C -0.713 175.370 176.094 -0.017 0.000 1.052 183 V CA -0.787 61.441 62.300 -0.119 0.000 0.885 183 V CB 2.114 33.728 31.823 -0.347 0.000 0.999 183 V HN 0.691 nan 8.190 nan 0.000 0.424 184 V N 5.647 125.565 119.914 0.008 0.000 2.525 184 V HA 0.484 4.605 4.120 0.003 0.000 0.299 184 V C -0.319 175.769 176.094 -0.012 0.000 1.034 184 V CA -0.367 61.964 62.300 0.051 0.000 0.863 184 V CB 2.110 34.039 31.823 0.178 0.000 0.999 184 V HN 0.745 nan 8.190 nan 0.000 0.423 185 I N 4.788 125.339 120.570 -0.032 0.000 2.269 185 I HA 0.118 4.290 4.170 0.003 0.000 0.293 185 I C 1.793 177.843 176.117 -0.111 0.000 1.106 185 I CA -0.015 61.240 61.300 -0.074 0.000 1.248 185 I CB 1.473 39.439 38.000 -0.057 0.000 1.444 185 I HN 0.872 nan 8.210 nan 0.000 0.497 186 T N 0.713 115.140 114.554 -0.212 0.000 2.929 186 T HA -0.071 4.280 4.350 0.003 0.000 0.271 186 T C 0.804 175.347 174.700 -0.262 0.000 1.085 186 T CA 0.515 62.376 62.100 -0.398 0.000 1.125 186 T CB 0.122 68.587 68.868 -0.671 0.000 0.874 186 T HN 0.457 nan 8.240 nan 0.000 0.494 187 S N -0.237 115.366 115.700 -0.162 0.000 2.535 187 S HA 0.594 5.065 4.470 0.003 0.000 0.272 187 S C -1.179 173.379 174.600 -0.070 0.000 1.149 187 S CA -0.310 57.829 58.200 -0.102 0.000 0.888 187 S CB 1.691 64.832 63.200 -0.098 0.000 1.110 187 S HN 0.892 nan 8.310 nan 0.000 0.463 188 S N 2.239 117.915 115.700 -0.041 0.000 2.596 188 S HA 0.536 5.007 4.470 0.003 0.000 0.270 188 S C -1.049 173.545 174.600 -0.011 0.000 1.155 188 S CA -0.688 57.494 58.200 -0.030 0.000 0.827 188 S CB 1.427 64.612 63.200 -0.025 0.000 1.130 188 S HN 0.542 nan 8.310 nan 0.000 0.467 189 D N 0.860 121.254 120.400 -0.010 0.000 2.328 189 D HA 0.256 4.898 4.640 0.003 0.000 0.221 189 D C 0.288 176.598 176.300 0.015 0.000 1.072 189 D CA 0.129 54.131 54.000 0.005 0.000 0.850 189 D CB -0.057 40.741 40.800 -0.002 0.000 0.922 189 D HN 0.451 nan 8.370 nan 0.000 0.516 190 L N 2.699 123.930 121.223 0.014 0.000 2.456 190 L HA 0.163 4.504 4.340 0.003 0.000 0.272 190 L C -1.773 175.115 176.870 0.031 0.000 1.189 190 L CA -1.225 53.628 54.840 0.021 0.000 0.846 190 L CB -0.019 42.050 42.059 0.017 0.000 1.111 190 L HN -0.178 nan 8.230 nan 0.000 0.475 191 P HA 0.139 nan 4.420 nan 0.000 0.282 191 P C -1.004 176.313 177.300 0.028 0.000 1.249 191 P CA -0.423 62.697 63.100 0.034 0.000 0.806 191 P CB 1.872 33.588 31.700 0.027 0.000 0.984 192 S N 1.917 117.635 115.700 0.031 0.000 2.513 192 S HA 0.489 4.961 4.470 0.003 0.000 0.299 192 S C -1.724 172.851 174.600 -0.040 0.000 1.087 192 S CA -1.846 56.355 58.200 0.002 0.000 1.012 192 S CB 1.303 64.521 63.200 0.030 0.000 1.044 192 S HN 0.288 nan 8.310 nan 0.000 0.485 193 P HA -0.036 nan 4.420 nan 0.000 0.230 193 P C 0.750 177.959 177.300 -0.151 0.000 1.158 193 P CA 0.609 63.659 63.100 -0.083 0.000 0.769 193 P CB 0.205 31.863 31.700 -0.070 0.000 0.807 194 Q N 0.102 119.739 119.800 -0.272 0.000 2.291 194 Q HA 0.133 4.475 4.340 0.003 0.000 0.205 194 Q C 1.384 177.142 176.000 -0.403 0.000 0.970 194 Q CA 1.170 56.647 55.803 -0.543 0.000 0.876 194 Q CB -0.438 27.545 28.738 -1.259 0.000 0.935 194 Q HN 0.377 nan 8.270 nan 0.000 0.455 195 G N -0.939 107.768 108.800 -0.156 0.000 2.347 195 G HA2 -0.077 3.884 3.960 0.003 0.000 0.477 195 G HA3 -0.077 3.884 3.960 0.003 0.000 0.477 195 G C 0.280 175.251 174.900 0.119 0.000 1.349 195 G CA -0.088 45.021 45.100 0.015 0.000 1.000 195 G HN 0.061 nan 8.290 nan 0.000 0.605 196 S N -0.384 115.379 115.700 0.105 0.000 2.469 196 S HA -0.113 4.359 4.470 0.003 0.000 0.238 196 S C 1.500 176.177 174.600 0.128 0.000 0.998 196 S CA 1.620 59.879 58.200 0.098 0.000 0.957 196 S CB -0.264 62.974 63.200 0.063 0.000 0.764 196 S HN 1.350 nan 8.310 nan 0.000 0.514 197 N N -0.013 118.801 118.700 0.190 0.000 2.322 197 N HA 0.086 4.828 4.740 0.003 0.000 0.216 197 N C -0.988 174.545 175.510 0.039 0.000 1.144 197 N CA -0.264 52.852 53.050 0.110 0.000 0.830 197 N CB -0.352 38.174 38.487 0.065 0.000 1.034 197 N HN 0.417 nan 8.380 nan 0.000 0.484 198 Y N 0.374 120.684 120.300 0.017 0.000 2.536 198 Y HA 0.548 5.099 4.550 0.003 0.000 0.347 198 Y C -0.021 175.888 175.900 0.014 0.000 1.000 198 Y CA -1.314 56.795 58.100 0.015 0.000 1.051 198 Y CB 1.551 40.015 38.460 0.007 0.000 1.259 198 Y HN -0.038 nan 8.280 nan 0.000 0.468 199 L N 0.404 121.713 121.223 0.145 0.000 2.309 199 L HA 0.774 5.116 4.340 0.003 0.000 0.261 199 L C -1.210 175.711 176.870 0.085 0.000 1.021 199 L CA -1.321 53.570 54.840 0.085 0.000 0.823 199 L CB 1.401 43.484 42.059 0.039 0.000 1.366 199 L HN 0.466 nan 8.230 nan 0.000 0.423 200 I N 1.392 121.993 120.570 0.051 0.000 2.460 200 I HA 0.587 4.759 4.170 0.003 0.000 0.298 200 I C -0.818 175.309 176.117 0.018 0.000 0.989 200 I CA -0.995 60.330 61.300 0.041 0.000 1.173 200 I CB 2.079 40.098 38.000 0.031 0.000 1.338 200 I HN 0.374 nan 8.210 nan 0.000 0.456 201 V N 7.202 127.130 119.914 0.023 0.000 2.540 201 V HA 0.497 4.618 4.120 0.003 0.000 0.302 201 V C -0.258 175.851 176.094 0.025 0.000 1.035 201 V CA -0.520 61.786 62.300 0.012 0.000 0.873 201 V CB 2.118 33.957 31.823 0.028 0.000 0.992 201 V HN 0.455 nan 8.190 nan 0.000 0.428 202 L N 3.905 125.138 121.223 0.017 0.000 2.365 202 L HA 0.919 5.261 4.340 0.003 0.000 0.273 202 L C 0.312 177.207 176.870 0.042 0.000 1.000 202 L CA -0.414 54.443 54.840 0.028 0.000 0.819 202 L CB 2.243 44.311 42.059 0.014 0.000 1.284 202 L HN 0.755 nan 8.230 nan 0.000 0.418 203 G N 0.263 109.098 108.800 0.058 0.000 2.591 203 G HA2 0.586 4.548 3.960 0.003 0.000 0.306 203 G HA3 0.586 4.548 3.960 0.003 0.000 0.306 203 G C -1.648 173.304 174.900 0.086 0.000 1.334 203 G CA -0.389 44.756 45.100 0.076 0.000 0.981 203 G HN 0.398 nan 8.290 nan 0.000 0.491 204 S N 0.231 116.001 115.700 0.117 0.000 2.575 204 S HA 0.626 5.098 4.470 0.003 0.000 0.278 204 S C -1.015 173.739 174.600 0.257 0.000 1.139 204 S CA -0.616 57.697 58.200 0.189 0.000 0.954 204 S CB 1.808 65.178 63.200 0.282 0.000 1.054 204 S HN 0.752 nan 8.310 nan 0.000 0.483 205 Q N 3.117 123.014 119.800 0.161 0.000 2.323 205 Q HA 0.497 4.838 4.340 0.003 0.000 0.271 205 Q C -1.045 174.958 176.000 0.004 0.000 1.048 205 Q CA -0.760 55.122 55.803 0.132 0.000 0.792 205 Q CB 1.535 30.335 28.738 0.103 0.000 1.280 205 Q HN 0.753 nan 8.270 nan 0.000 0.441 206 R N 3.680 124.145 120.500 -0.058 0.000 2.460 206 R HA 0.612 4.954 4.340 0.003 0.000 0.303 206 R C -0.910 175.369 176.300 -0.036 0.000 0.968 206 R CA -0.257 55.764 56.100 -0.132 0.000 0.889 206 R CB 0.889 31.019 30.300 -0.285 0.000 1.123 206 R HN 0.882 nan 8.270 nan 0.000 0.455 215 V N 5.033 124.931 119.914 -0.026 0.000 2.667 215 V HA 0.690 4.812 4.120 0.003 0.000 0.308 215 V C -0.247 175.824 176.094 -0.038 0.000 1.048 215 V CA -0.660 61.626 62.300 -0.024 0.000 0.928 215 V CB 2.120 33.936 31.823 -0.011 0.000 1.004 215 V HN 0.773 nan 8.190 nan 0.000 0.444 216 M N 3.287 122.866 119.600 -0.035 0.000 2.393 216 M HA 0.527 5.009 4.480 0.003 0.000 0.316 216 M C -0.621 175.673 176.300 -0.011 0.000 1.087 216 M CA -0.303 54.971 55.300 -0.043 0.000 0.937 216 M CB 1.779 34.346 32.600 -0.054 0.000 1.668 216 M HN 0.788 nan 8.290 nan 0.000 0.438 217 E N 3.073 123.276 120.200 0.005 0.000 2.191 217 E HA 0.515 4.867 4.350 0.003 0.000 0.263 217 E C -1.203 175.421 176.600 0.039 0.000 0.881 217 E CA -0.452 55.961 56.400 0.022 0.000 0.757 217 E CB 1.846 31.563 29.700 0.029 0.000 1.147 217 E HN 0.612 nan 8.360 nan 0.000 0.414 218 R N 3.735 124.256 120.500 0.035 0.000 2.599 218 R HA 0.528 4.869 4.340 0.003 0.000 0.295 218 R C -0.549 175.772 176.300 0.035 0.000 0.963 218 R CA -0.804 55.322 56.100 0.044 0.000 0.883 218 R CB 1.292 31.616 30.300 0.040 0.000 1.171 218 R HN 0.515 nan 8.270 nan 0.000 0.450 219 I N -1.925 118.670 120.570 0.041 0.000 3.174 219 I HA 0.670 4.842 4.170 0.003 0.000 0.313 219 I C -0.880 175.257 176.117 0.033 0.000 1.155 219 I CA -1.100 60.220 61.300 0.032 0.000 0.977 219 I CB 2.231 40.252 38.000 0.033 0.000 1.248 219 I HN 0.549 nan 8.210 nan 0.000 0.453 220 R N 3.273 123.789 120.500 0.026 0.000 2.651 220 R HA 0.834 5.175 4.340 0.003 0.000 0.278 220 R C -1.993 174.323 176.300 0.026 0.000 1.010 220 R CA -0.688 55.427 56.100 0.026 0.000 0.896 220 R CB 1.856 32.167 30.300 0.019 0.000 1.211 220 R HN 0.895 nan 8.270 nan 0.000 0.456 221 M N 2.644 122.265 119.600 0.035 0.000 2.386 221 M HA 0.316 4.797 4.480 0.003 0.000 0.293 221 M C -1.629 174.704 176.300 0.055 0.000 1.120 221 M CA -0.752 54.572 55.300 0.040 0.000 0.909 221 M CB 2.698 35.328 32.600 0.049 0.000 1.661 221 M HN 0.540 nan 8.290 nan 0.000 0.452 222 D N 3.243 123.686 120.400 0.071 0.000 2.392 222 D HA 0.562 5.203 4.640 0.003 0.000 0.228 222 D C -0.935 175.506 176.300 0.235 0.000 1.074 222 D CA -0.061 54.017 54.000 0.131 0.000 0.838 222 D CB 1.307 42.147 40.800 0.068 0.000 1.067 222 D HN 0.348 nan 8.370 nan 0.000 0.511 223 I N 1.678 122.368 120.570 0.200 0.000 2.441 223 I HA 0.354 4.525 4.170 0.003 0.000 0.295 223 I C 0.453 176.505 176.117 -0.108 0.000 0.994 223 I CA -1.066 60.288 61.300 0.089 0.000 1.144 223 I CB 1.721 39.741 38.000 0.034 0.000 1.314 223 I HN 0.137 nan 8.210 nan 0.000 0.445 224 R N 4.680 124.930 120.500 -0.417 0.000 2.543 224 R HA 0.232 4.573 4.340 0.003 0.000 0.277 224 R C -0.554 175.563 176.300 -0.305 0.000 1.074 224 R CA -0.001 55.631 56.100 -0.780 0.000 1.076 224 R CB 0.673 30.568 30.300 -0.675 0.000 0.993 224 R HN 0.514 nan 8.270 nan 0.000 0.459 225 K N 1.681 121.932 120.400 -0.248 0.000 2.132 225 K HA 0.454 4.776 4.320 0.003 0.000 0.241 225 K C -0.985 175.594 176.600 -0.035 0.000 1.000 225 K CA -0.870 55.371 56.287 -0.078 0.000 0.911 225 K CB 1.663 34.141 32.500 -0.037 0.000 1.093 225 K HN 0.393 nan 8.250 nan 0.000 0.460 226 V N -1.426 118.507 119.914 0.032 0.000 2.760 226 V HA 0.285 4.406 4.120 0.003 0.000 0.309 226 V C -0.961 175.144 176.094 0.017 0.000 1.077 226 V CA -1.128 61.206 62.300 0.057 0.000 0.910 226 V CB 1.818 33.749 31.823 0.180 0.000 1.008 226 V HN 0.839 nan 8.190 nan 0.000 0.424 227 D N 2.513 122.904 120.400 -0.015 0.000 2.688 227 D HA 0.565 5.207 4.640 0.003 0.000 0.228 227 D C 0.080 176.307 176.300 -0.122 0.000 1.116 227 D CA 0.355 54.319 54.000 -0.061 0.000 1.023 227 D CB 0.812 41.581 40.800 -0.051 0.000 1.100 227 D HN 1.177 nan 8.370 nan 0.000 0.487 228 A N 0.274 122.977 122.820 -0.195 0.000 2.577 228 A HA 0.458 4.780 4.320 0.003 0.000 0.297 228 A C -1.502 175.735 177.584 -0.578 0.000 1.060 228 A CA -0.899 50.889 52.037 -0.416 0.000 0.697 228 A CB 2.057 20.740 19.000 -0.528 0.000 1.281 228 A HN 0.243 nan 8.150 nan 0.000 0.402 229 V N 3.227 122.795 119.914 -0.577 0.000 2.333 229 V HA 0.726 4.847 4.120 0.003 0.000 0.274 229 V C -1.329 174.461 176.094 -0.507 0.000 1.028 229 V CA -0.415 61.632 62.300 -0.422 0.000 0.851 229 V CB 0.038 31.699 31.823 -0.270 0.000 1.000 229 V HN 0.622 nan 8.190 nan 0.000 0.456 230 F N 4.953 124.887 119.950 -0.026 0.000 2.432 230 F HA 0.689 5.217 4.527 0.002 0.000 0.329 230 F C 0.280 176.041 175.800 -0.066 0.000 1.076 230 F CA -0.678 57.303 58.000 -0.031 0.000 1.018 230 F CB 1.863 40.861 39.000 -0.004 0.000 1.201 230 F HN 0.216 nan 8.300 nan 0.000 0.489 231 V N 0.856 120.826 119.914 0.094 0.000 2.555 231 V HA 0.682 4.804 4.120 0.003 0.000 0.302 231 V C 0.489 176.597 176.094 0.024 0.000 1.038 231 V CA -0.220 62.031 62.300 -0.082 0.000 0.887 231 V CB 0.914 32.470 31.823 -0.444 0.000 0.991 231 V HN 1.013 nan 8.190 nan 0.000 0.434 232 G N 3.289 112.090 108.800 0.003 0.000 2.194 232 G HA2 -0.313 3.649 3.960 0.003 0.000 0.236 232 G HA3 -0.313 3.649 3.960 0.003 0.000 0.236 232 G C 0.975 175.923 174.900 0.080 0.000 0.987 232 G CA 0.980 46.112 45.100 0.054 0.000 0.635 232 G HN 1.020 nan 8.290 nan 0.000 0.520 233 T N -1.157 113.448 114.554 0.085 0.000 2.720 233 T HA 0.093 4.444 4.350 0.003 0.000 0.268 233 T C 2.510 177.284 174.700 0.124 0.000 1.037 233 T CA 2.062 64.219 62.100 0.095 0.000 1.144 233 T CB -0.806 68.120 68.868 0.096 0.000 0.864 233 T HN 1.279 nan 8.240 nan 0.000 0.444 234 G N 1.643 110.496 108.800 0.088 0.000 2.418 234 G HA2 -0.173 3.789 3.960 0.003 0.000 0.217 234 G HA3 -0.173 3.789 3.960 0.003 0.000 0.217 234 G C 1.349 176.338 174.900 0.147 0.000 1.158 234 G CA 0.913 46.069 45.100 0.094 0.000 0.771 234 G HN 0.459 nan 8.290 nan 0.000 0.545 235 D N 0.273 120.738 120.400 0.109 0.000 2.097 235 D HA -0.107 4.535 4.640 0.003 0.000 0.195 235 D C 2.381 178.747 176.300 0.110 0.000 0.989 235 D CA 0.679 54.741 54.000 0.104 0.000 0.827 235 D CB -0.362 40.489 40.800 0.084 0.000 0.966 235 D HN 0.257 nan 8.370 nan 0.000 0.456 236 L N -0.032 121.262 121.223 0.118 0.000 2.093 236 L HA -0.071 4.271 4.340 0.003 0.000 0.208 236 L C 2.112 179.046 176.870 0.108 0.000 1.085 236 L CA 1.239 56.138 54.840 0.098 0.000 0.755 236 L CB -0.689 41.427 42.059 0.094 0.000 0.904 236 L HN -0.075 nan 8.230 nan 0.000 0.435 237 F N 0.262 120.229 119.950 0.027 0.000 2.069 237 F HA -0.232 4.297 4.527 0.002 0.000 0.298 237 F C 2.344 178.157 175.800 0.022 0.000 1.113 237 F CA 1.876 59.896 58.000 0.032 0.000 1.214 237 F CB -0.533 38.484 39.000 0.029 0.000 0.978 237 F HN 0.152 nan 8.300 nan 0.000 0.474 238 A N 0.284 123.245 122.820 0.236 0.000 1.908 238 A HA -0.116 4.206 4.320 0.003 0.000 0.218 238 A C 2.379 179.934 177.584 -0.049 0.000 1.181 238 A CA 1.894 53.997 52.037 0.110 0.000 0.627 238 A CB -1.589 17.483 19.000 0.120 0.000 0.818 238 A HN 0.526 nan 8.150 nan 0.000 0.445 239 A N -0.861 121.922 122.820 -0.062 0.000 1.877 239 A HA -0.128 4.194 4.320 0.003 0.000 0.216 239 A C 2.172 179.600 177.584 -0.260 0.000 1.186 239 A CA 2.051 53.990 52.037 -0.163 0.000 0.620 239 A CB -0.470 18.464 19.000 -0.110 0.000 0.822 239 A HN 0.429 nan 8.150 nan 0.000 0.443 240 M N -1.131 118.353 119.600 -0.193 0.000 2.175 240 M HA -0.038 4.443 4.480 0.003 0.000 0.264 240 M C 2.135 178.338 176.300 -0.163 0.000 1.063 240 M CA 1.033 56.227 55.300 -0.176 0.000 1.119 240 M CB -1.384 31.205 32.600 -0.018 0.000 1.377 240 M HN 0.446 nan 8.290 nan 0.000 0.415 241 L N 0.654 121.732 121.223 -0.242 0.000 2.046 241 L HA -0.132 4.210 4.340 0.003 0.000 0.208 241 L C 2.267 179.070 176.870 -0.113 0.000 1.077 241 L CA 1.476 56.210 54.840 -0.177 0.000 0.747 241 L CB -0.899 41.028 42.059 -0.220 0.000 0.896 241 L HN 0.256 nan 8.230 nan 0.000 0.432 242 L N -0.803 120.294 121.223 -0.210 0.000 1.989 242 L HA -0.198 4.143 4.340 0.003 0.000 0.211 242 L C 2.519 179.120 176.870 -0.448 0.000 1.071 242 L CA 1.786 56.434 54.840 -0.319 0.000 0.749 242 L CB -0.577 41.208 42.059 -0.457 0.000 0.890 242 L HN 0.334 nan 8.230 nan 0.000 0.431 243 A N -0.255 122.190 122.820 -0.626 0.000 1.873 243 A HA -0.288 4.033 4.320 0.003 0.000 0.218 243 A C 1.864 179.218 177.584 -0.384 0.000 1.193 243 A CA 2.183 53.792 52.037 -0.715 0.000 0.629 243 A CB -1.472 16.992 19.000 -0.894 0.000 0.826 243 A HN 0.723 nan 8.150 nan 0.000 0.447 244 W N 0.311 121.624 121.300 0.021 0.000 2.436 244 W HA -0.066 4.595 4.660 0.002 0.000 0.284 244 W C 2.742 179.359 176.519 0.163 0.000 1.225 244 W CA 1.411 58.831 57.345 0.126 0.000 1.271 244 W CB -0.473 29.048 29.460 0.101 0.000 1.114 244 W HN 0.507 nan 8.180 nan 0.000 0.559 245 T N -3.331 111.381 114.554 0.264 0.000 2.915 245 T HA -0.257 4.094 4.350 0.003 0.000 0.269 245 T C 1.433 176.269 174.700 0.227 0.000 1.071 245 T CA 1.639 63.879 62.100 0.232 0.000 1.132 245 T CB -0.656 68.316 68.868 0.174 0.000 0.878 245 T HN 0.252 nan 8.240 nan 0.000 0.479 246 H N 1.945 121.091 119.070 0.127 0.000 2.357 246 H HA 0.087 4.644 4.556 0.003 0.000 0.301 246 H C 2.090 177.479 175.328 0.102 0.000 1.082 246 H CA 1.381 57.536 56.048 0.177 0.000 1.342 246 H CB 0.066 29.952 29.762 0.208 0.000 1.389 246 H HN 0.159 nan 8.280 nan 0.000 0.511 247 K N -0.163 120.266 120.400 0.048 0.000 2.167 247 K HA -0.037 4.285 4.320 0.003 0.000 0.203 247 K C 0.086 176.453 176.600 -0.388 0.000 1.052 247 K CA 0.877 57.048 56.287 -0.193 0.000 0.956 247 K CB 0.008 32.403 32.500 -0.175 0.000 0.735 247 K HN 0.578 nan 8.250 nan 0.000 0.451 248 H N 0.874 120.038 119.070 0.156 0.000 2.336 248 H HA 0.149 4.707 4.556 0.002 0.000 0.230 248 H C -1.858 173.523 175.328 0.088 0.000 1.426 248 H CA -1.552 54.562 56.048 0.110 0.000 1.359 248 H CB 0.911 30.748 29.762 0.125 0.000 1.555 248 H HN -0.034 nan 8.280 nan 0.000 0.512 249 P HA -0.190 nan 4.420 nan 0.000 0.218 249 P C 0.123 177.478 177.300 0.092 0.000 1.146 249 P CA 1.205 64.359 63.100 0.090 0.000 0.813 249 P CB 0.532 32.251 31.700 0.031 0.000 0.778 250 N N -0.459 118.294 118.700 0.090 0.000 2.401 250 N HA 0.066 4.807 4.740 0.003 0.000 0.264 250 N C -0.122 175.431 175.510 0.073 0.000 1.238 250 N CA 0.007 53.099 53.050 0.070 0.000 0.889 250 N CB 0.026 38.542 38.487 0.050 0.000 1.196 250 N HN 0.099 nan 8.380 nan 0.000 0.511 251 N N 1.518 120.276 118.700 0.096 0.000 2.710 251 N HA 0.076 4.818 4.740 0.003 0.000 0.244 251 N C 0.491 176.042 175.510 0.069 0.000 1.321 251 N CA -0.295 52.797 53.050 0.070 0.000 0.758 251 N CB 0.713 39.237 38.487 0.062 0.000 1.284 251 N HN -0.011 nan 8.380 nan 0.000 0.530 252 L N 3.038 124.299 121.223 0.064 0.000 2.131 252 L HA 0.010 4.351 4.340 0.003 0.000 0.210 252 L C 2.234 179.128 176.870 0.039 0.000 1.092 252 L CA 1.859 56.740 54.840 0.068 0.000 0.759 252 L CB -0.222 41.880 42.059 0.072 0.000 0.903 252 L HN 0.473 nan 8.230 nan 0.000 0.435 253 K N -0.977 119.431 120.400 0.014 0.000 1.991 253 K HA -0.170 4.151 4.320 0.003 0.000 0.212 253 K C 1.848 178.416 176.600 -0.053 0.000 1.049 253 K CA 2.283 58.563 56.287 -0.012 0.000 0.932 253 K CB -0.241 32.247 32.500 -0.020 0.000 0.717 253 K HN 0.272 nan 8.250 nan 0.000 0.441 254 V N 1.243 121.098 119.914 -0.099 0.000 2.427 254 V HA -0.189 3.932 4.120 0.003 0.000 0.248 254 V C 2.457 178.430 176.094 -0.200 0.000 1.051 254 V CA 1.797 63.969 62.300 -0.213 0.000 1.048 254 V CB -0.633 30.960 31.823 -0.383 0.000 0.666 254 V HN 0.521 nan 8.190 nan 0.000 0.456 255 A N -0.951 121.838 122.820 -0.052 0.000 1.908 255 A HA -0.270 4.051 4.320 0.003 0.000 0.218 255 A C 2.322 179.917 177.584 0.018 0.000 1.181 255 A CA 2.339 54.435 52.037 0.098 0.000 0.627 255 A CB -1.077 18.037 19.000 0.189 0.000 0.818 255 A HN 0.590 nan 8.150 nan 0.000 0.445 256 C N -0.781 118.517 119.300 -0.003 0.000 2.450 256 C HA -0.002 4.460 4.460 0.003 0.000 0.279 256 C C 2.595 177.559 174.990 -0.044 0.000 1.335 256 C CA 0.893 59.910 59.018 -0.002 0.000 1.749 256 C CB -1.169 26.606 27.740 0.058 0.000 1.963 256 C HN 0.680 nan 8.230 nan 0.000 0.501 257 E N 0.886 121.033 120.200 -0.089 0.000 2.072 257 E HA -0.173 4.179 4.350 0.003 0.000 0.191 257 E C 2.132 178.621 176.600 -0.185 0.000 0.985 257 E CA 0.978 57.309 56.400 -0.116 0.000 0.801 257 E CB -0.096 29.526 29.700 -0.130 0.000 0.750 257 E HN 0.606 nan 8.360 nan 0.000 0.452 258 K N 0.212 120.421 120.400 -0.318 0.000 2.103 258 K HA -0.054 4.267 4.320 0.003 0.000 0.204 258 K C 2.288 178.679 176.600 -0.348 0.000 1.052 258 K CA 1.370 57.333 56.287 -0.540 0.000 0.945 258 K CB -0.060 31.707 32.500 -1.221 0.000 0.722 258 K HN 0.033 nan 8.250 nan 0.000 0.443 259 T N 1.104 115.544 114.554 -0.190 0.000 2.674 259 T HA -0.115 4.237 4.350 0.003 0.000 0.265 259 T C 2.025 176.686 174.700 -0.064 0.000 1.039 259 T CA 1.317 63.372 62.100 -0.076 0.000 1.150 259 T CB -0.191 68.509 68.868 -0.280 0.000 0.864 259 T HN -0.063 nan 8.240 nan 0.000 0.427 260 V N 1.408 121.310 119.914 -0.020 0.000 2.427 260 V HA -0.142 3.979 4.120 0.003 0.000 0.248 260 V C 2.709 178.812 176.094 0.014 0.000 1.051 260 V CA 1.655 64.002 62.300 0.079 0.000 1.048 260 V CB -0.758 31.126 31.823 0.101 0.000 0.666 260 V HN 0.423 nan 8.190 nan 0.000 0.456 261 S N -0.294 115.373 115.700 -0.055 0.000 2.382 261 S HA -0.201 4.271 4.470 0.003 0.000 0.228 261 S C 2.097 176.659 174.600 -0.064 0.000 1.027 261 S CA 1.943 60.079 58.200 -0.107 0.000 0.991 261 S CB -0.367 62.778 63.200 -0.092 0.000 0.823 261 S HN 0.688 nan 8.310 nan 0.000 0.469 262 T N 2.302 116.881 114.554 0.042 0.000 2.746 262 T HA 0.002 4.354 4.350 0.003 0.000 0.267 262 T C 1.725 176.475 174.700 0.083 0.000 1.039 262 T CA 0.873 63.054 62.100 0.135 0.000 1.142 262 T CB -0.346 68.626 68.868 0.173 0.000 0.866 262 T HN 0.116 nan 8.240 nan 0.000 0.444 263 L N 0.423 121.682 121.223 0.060 0.000 2.046 263 L HA -0.073 4.269 4.340 0.003 0.000 0.208 263 L C 2.333 179.187 176.870 -0.027 0.000 1.077 263 L CA 1.748 56.613 54.840 0.042 0.000 0.747 263 L CB -0.707 41.420 42.059 0.113 0.000 0.896 263 L HN 0.373 nan 8.230 nan 0.000 0.432 264 H N -1.494 117.498 119.070 -0.130 0.000 2.319 264 H HA -0.210 4.348 4.556 0.003 0.000 0.297 264 H C 2.253 177.469 175.328 -0.187 0.000 1.097 264 H CA 2.287 58.213 56.048 -0.202 0.000 1.285 264 H CB -0.049 29.527 29.762 -0.310 0.000 1.368 264 H HN 0.399 nan 8.280 nan 0.000 0.495 265 H N -0.811 118.173 119.070 -0.143 0.000 2.353 265 H HA -0.086 4.472 4.556 0.003 0.000 0.300 265 H C 2.658 177.879 175.328 -0.179 0.000 1.090 265 H CA 1.450 57.394 56.048 -0.173 0.000 1.327 265 H CB -0.500 29.244 29.762 -0.030 0.000 1.383 265 H HN 0.288 nan 8.280 nan 0.000 0.508 266 V N 1.225 121.123 119.914 -0.026 0.000 2.307 266 V HA -0.212 3.909 4.120 0.003 0.000 0.245 266 V C 2.826 178.801 176.094 -0.198 0.000 1.045 266 V CA 1.338 63.588 62.300 -0.083 0.000 1.024 266 V CB -0.617 31.168 31.823 -0.064 0.000 0.651 266 V HN 0.227 nan 8.190 nan 0.000 0.449 267 L N -0.543 120.503 121.223 -0.296 0.000 2.093 267 L HA -0.203 4.138 4.340 0.003 0.000 0.208 267 L C 2.613 179.272 176.870 -0.353 0.000 1.085 267 L CA 1.514 56.061 54.840 -0.489 0.000 0.755 267 L CB -0.538 41.201 42.059 -0.534 0.000 0.904 267 L HN 0.361 nan 8.230 nan 0.000 0.435 268 Q N 0.685 120.289 119.800 -0.327 0.000 2.030 268 Q HA -0.258 4.083 4.340 0.003 0.000 0.204 268 Q C 2.297 178.219 176.000 -0.130 0.000 0.986 268 Q CA 1.894 57.544 55.803 -0.254 0.000 0.843 268 Q CB -0.175 28.331 28.738 -0.388 0.000 0.904 268 Q HN 0.261 nan 8.270 nan 0.000 0.420 269 R N -1.051 119.382 120.500 -0.113 0.000 2.096 269 R HA -0.114 4.227 4.340 0.003 0.000 0.235 269 R C 1.921 178.193 176.300 -0.047 0.000 1.127 269 R CA 1.871 57.936 56.100 -0.058 0.000 0.968 269 R CB -0.403 29.870 30.300 -0.046 0.000 0.861 269 R HN 0.311 nan 8.270 nan 0.000 0.440 270 T N 1.308 115.812 114.554 -0.084 0.000 2.708 270 T HA -0.148 4.203 4.350 0.003 0.000 0.266 270 T C 1.665 176.399 174.700 0.057 0.000 1.037 270 T CA 1.396 63.474 62.100 -0.038 0.000 1.146 270 T CB -0.213 68.572 68.868 -0.140 0.000 0.865 270 T HN 0.204 nan 8.240 nan 0.000 0.435 271 I N 0.981 121.586 120.570 0.058 0.000 2.394 271 I HA -0.079 4.093 4.170 0.003 0.000 0.251 271 I C 2.347 178.511 176.117 0.078 0.000 1.136 271 I CA 1.316 62.707 61.300 0.152 0.000 1.425 271 I CB -0.446 37.667 38.000 0.189 0.000 1.079 271 I HN 0.229 nan 8.210 nan 0.000 0.425 272 Q N -0.782 119.040 119.800 0.036 0.000 2.046 272 Q HA -0.203 4.138 4.340 0.003 0.000 0.200 272 Q C 2.449 178.467 176.000 0.030 0.000 0.975 272 Q CA 2.127 57.946 55.803 0.026 0.000 0.836 272 Q CB -0.228 28.517 28.738 0.011 0.000 0.896 272 Q HN 0.563 nan 8.270 nan 0.000 0.428 273 C N 0.013 119.331 119.300 0.031 0.000 2.435 273 C HA -0.056 4.406 4.460 0.003 0.000 0.279 273 C C 2.755 177.771 174.990 0.044 0.000 1.321 273 C CA 0.575 59.613 59.018 0.033 0.000 1.752 273 C CB -1.135 26.623 27.740 0.031 0.000 1.959 273 C HN 0.580 nan 8.230 nan 0.000 0.500 274 A N 0.945 123.802 122.820 0.061 0.000 1.898 274 A HA -0.170 4.151 4.320 0.003 0.000 0.216 274 A C 2.187 179.795 177.584 0.039 0.000 1.181 274 A CA 1.468 53.542 52.037 0.062 0.000 0.620 274 A CB -0.382 18.672 19.000 0.091 0.000 0.819 274 A HN 0.686 nan 8.150 nan 0.000 0.442 275 K N -0.307 120.115 120.400 0.036 0.000 2.103 275 K HA 0.065 4.386 4.320 0.003 0.000 0.204 275 K C 2.283 178.895 176.600 0.019 0.000 1.052 275 K CA 0.864 57.165 56.287 0.023 0.000 0.945 275 K CB -0.281 32.233 32.500 0.023 0.000 0.722 275 K HN 0.412 nan 8.250 nan 0.000 0.443 276 A N 1.847 124.680 122.820 0.022 0.000 1.908 276 A HA -0.240 4.082 4.320 0.003 0.000 0.218 276 A C 2.057 179.652 177.584 0.018 0.000 1.181 276 A CA 1.444 53.492 52.037 0.019 0.000 0.627 276 A CB -0.399 18.613 19.000 0.019 0.000 0.818 276 A HN 0.316 nan 8.150 nan 0.000 0.445 277 Q N -0.913 118.900 119.800 0.022 0.000 2.137 277 Q HA 0.161 4.502 4.340 0.003 0.000 0.198 277 Q C 0.829 176.839 176.000 0.017 0.000 0.960 277 Q CA 0.837 56.653 55.803 0.022 0.000 0.847 277 Q CB -0.143 28.613 28.738 0.029 0.000 0.915 277 Q HN 0.576 nan 8.270 nan 0.000 0.448 278 A N 1.287 124.116 122.820 0.014 0.000 2.322 278 A HA 0.548 4.870 4.320 0.003 0.000 0.327 278 A C 0.367 177.954 177.584 0.005 0.000 1.394 278 A CA -0.274 51.768 52.037 0.007 0.000 0.921 278 A CB 0.285 19.286 19.000 0.002 0.000 1.153 278 A HN 0.227 nan 8.150 nan 0.000 0.523 279 G N 1.443 110.246 108.800 0.004 0.000 3.026 279 G HA2 0.114 4.075 3.960 0.003 0.000 0.232 279 G HA3 0.114 4.075 3.960 0.003 0.000 0.232 279 G C 0.260 175.161 174.900 0.001 0.000 1.241 279 G CA 0.210 45.312 45.100 0.003 0.000 0.858 279 G HN 0.933 nan 8.290 nan 0.000 0.592 280 E N -0.229 119.972 120.200 0.002 0.000 2.413 280 E HA 0.358 4.709 4.350 0.003 0.000 0.263 280 E C 1.542 178.140 176.600 -0.003 0.000 1.015 280 E CA 0.980 57.380 56.400 0.001 0.000 0.916 280 E CB 0.003 29.704 29.700 0.003 0.000 0.947 280 E HN 1.208 nan 8.360 nan 0.000 0.440 281 G N 2.548 111.344 108.800 -0.006 0.000 2.320 281 G HA2 -0.294 3.668 3.960 0.003 0.000 0.242 281 G HA3 -0.294 3.668 3.960 0.003 0.000 0.242 281 G C 0.138 175.028 174.900 -0.016 0.000 1.033 281 G CA 0.142 45.235 45.100 -0.011 0.000 0.620 281 G HN 0.558 nan 8.290 nan 0.000 0.517 282 V N 1.974 121.880 119.914 -0.014 0.000 2.555 282 V HA 0.444 4.565 4.120 0.003 0.000 0.286 282 V C 1.112 177.190 176.094 -0.026 0.000 1.044 282 V CA -0.197 62.093 62.300 -0.018 0.000 1.026 282 V CB 1.416 33.232 31.823 -0.012 0.000 0.981 282 V HN 0.509 nan 8.190 nan 0.000 0.480 283 R N 5.367 125.845 120.500 -0.037 0.000 2.267 283 R HA 0.318 4.660 4.340 0.003 0.000 0.319 283 R C -2.374 173.894 176.300 -0.052 0.000 1.067 283 R CA -1.341 54.727 56.100 -0.054 0.000 0.936 283 R CB 0.648 30.907 30.300 -0.068 0.000 1.006 283 R HN 0.521 nan 8.270 nan 0.000 0.452 284 P HA -0.011 nan 4.420 nan 0.000 0.269 284 P C -0.780 176.480 177.300 -0.066 0.000 1.215 284 P CA -0.155 62.919 63.100 -0.044 0.000 0.780 284 P CB 1.032 32.713 31.700 -0.032 0.000 0.898 285 S N 2.181 117.852 115.700 -0.049 0.000 2.669 285 S HA 0.359 4.830 4.470 0.003 0.000 0.270 285 S C -1.797 172.738 174.600 -0.109 0.000 1.225 285 S CA -1.114 57.042 58.200 -0.073 0.000 0.991 285 S CB 0.484 63.663 63.200 -0.034 0.000 0.987 285 S HN 0.183 nan 8.310 nan 0.000 0.552 286 P HA -0.075 nan 4.420 nan 0.000 0.218 286 P C 1.609 178.766 177.300 -0.239 0.000 1.148 286 P CA 1.067 63.964 63.100 -0.338 0.000 0.822 286 P CB -0.008 31.250 31.700 -0.738 0.000 0.784 287 M N -0.738 118.803 119.600 -0.098 0.000 2.132 287 M HA -0.215 4.267 4.480 0.003 0.000 0.263 287 M C 1.813 178.190 176.300 0.129 0.000 1.065 287 M CA 1.865 57.272 55.300 0.179 0.000 1.122 287 M CB -0.341 32.402 32.600 0.238 0.000 1.365 287 M HN -0.097 nan 8.290 nan 0.000 0.411 288 Q N -0.094 119.750 119.800 0.073 0.000 2.369 288 Q HA -0.028 4.313 4.340 0.003 0.000 0.206 288 Q C 1.496 177.558 176.000 0.102 0.000 0.963 288 Q CA 0.767 56.615 55.803 0.076 0.000 0.894 288 Q CB 0.058 28.824 28.738 0.046 0.000 0.965 288 Q HN 0.525 nan 8.270 nan 0.000 0.475 289 L N 0.681 121.964 121.223 0.101 0.000 2.592 289 L HA 0.080 4.421 4.340 0.003 0.000 0.227 289 L C 0.295 177.329 176.870 0.273 0.000 1.127 289 L CA -0.215 54.735 54.840 0.183 0.000 0.884 289 L CB 0.208 42.295 42.059 0.047 0.000 1.065 289 L HN 0.076 nan 8.230 nan 0.000 0.457 290 E N 1.584 121.924 120.200 0.234 0.000 2.414 290 E HA 0.088 4.440 4.350 0.003 0.000 0.263 290 E C 0.030 176.765 176.600 0.226 0.000 1.000 290 E CA 0.053 56.624 56.400 0.286 0.000 0.914 290 E CB 0.966 30.856 29.700 0.317 0.000 0.948 290 E HN 0.209 nan 8.360 nan 0.000 0.444 291 L N 3.322 124.665 121.223 0.200 0.000 2.525 291 L HA -0.053 4.289 4.340 0.003 0.000 0.278 291 L C 1.208 178.021 176.870 -0.095 0.000 1.218 291 L CA 0.300 55.152 54.840 0.021 0.000 0.878 291 L CB 0.129 42.180 42.059 -0.013 0.000 1.127 291 L HN 0.122 nan 8.230 nan 0.000 0.492 292 R N 3.498 123.930 120.500 -0.113 0.000 3.657 292 R HA 0.082 4.424 4.340 0.003 0.000 0.220 292 R C 0.620 176.799 176.300 -0.201 0.000 1.548 292 R CA -0.279 55.741 56.100 -0.133 0.000 1.465 292 R CB 0.163 30.426 30.300 -0.061 0.000 1.330 292 R HN 0.657 nan 8.270 nan 0.000 0.707 293 M N 0.753 120.097 119.600 -0.427 0.000 2.077 293 M HA -0.117 4.364 4.480 0.003 0.000 0.261 293 M C 1.782 178.005 176.300 -0.129 0.000 1.070 293 M CA 1.686 56.789 55.300 -0.328 0.000 1.125 293 M CB -0.206 32.008 32.600 -0.644 0.000 1.339 293 M HN 0.166 nan 8.290 nan 0.000 0.409 294 V N 0.254 119.983 119.914 -0.309 0.000 2.282 294 V HA -0.324 3.797 4.120 0.003 0.000 0.249 294 V C 2.134 178.217 176.094 -0.018 0.000 1.057 294 V CA 2.013 64.158 62.300 -0.258 0.000 1.032 294 V CB -0.920 30.742 31.823 -0.268 0.000 0.645 294 V HN 0.532 nan 8.190 nan 0.000 0.447 295 Q N -0.279 119.500 119.800 -0.035 0.000 2.436 295 Q HA -0.022 4.320 4.340 0.003 0.000 0.209 295 Q C 1.905 177.923 176.000 0.029 0.000 0.965 295 Q CA 0.963 56.768 55.803 0.003 0.000 0.910 295 Q CB -0.185 28.544 28.738 -0.015 0.000 0.980 295 Q HN 0.538 nan 8.270 nan 0.000 0.491 296 S N -0.128 115.603 115.700 0.052 0.000 2.572 296 S HA 0.090 4.561 4.470 0.003 0.000 0.228 296 S C 1.245 175.902 174.600 0.095 0.000 0.963 296 S CA -0.316 57.918 58.200 0.057 0.000 0.939 296 S CB 0.157 63.380 63.200 0.039 0.000 0.804 296 S HN 0.313 nan 8.310 nan 0.000 0.480 297 K N 2.322 122.817 120.400 0.158 0.000 2.059 297 K HA -0.173 4.148 4.320 0.003 0.000 0.212 297 K C 1.946 178.574 176.600 0.047 0.000 1.050 297 K CA 1.302 57.669 56.287 0.133 0.000 0.927 297 K CB -0.023 32.606 32.500 0.215 0.000 0.714 297 K HN 0.164 nan 8.250 nan 0.000 0.447 298 R N 0.680 121.204 120.500 0.040 0.000 2.115 298 R HA -0.094 4.247 4.340 0.003 0.000 0.230 298 R C 1.787 178.091 176.300 0.006 0.000 1.111 298 R CA 1.344 57.454 56.100 0.016 0.000 0.976 298 R CB -0.502 29.798 30.300 0.000 0.000 0.870 298 R HN 0.452 nan 8.270 nan 0.000 0.445 299 D N 0.760 121.157 120.400 -0.004 0.000 2.178 299 D HA -0.064 4.578 4.640 0.003 0.000 0.202 299 D C 2.029 178.383 176.300 0.090 0.000 0.974 299 D CA 0.837 54.831 54.000 -0.011 0.000 0.841 299 D CB -0.036 40.759 40.800 -0.008 0.000 0.953 299 D HN 0.230 nan 8.370 nan 0.000 0.478 300 I N 1.271 121.894 120.570 0.088 0.000 2.286 300 I HA -0.193 3.979 4.170 0.003 0.000 0.245 300 I C 2.288 178.515 176.117 0.182 0.000 1.104 300 I CA 0.926 62.300 61.300 0.123 0.000 1.397 300 I CB -0.130 37.877 38.000 0.011 0.000 1.072 300 I HN -0.084 nan 8.210 nan 0.000 0.417 301 E N 0.137 120.400 120.200 0.105 0.000 2.051 301 E HA -0.225 4.127 4.350 0.003 0.000 0.192 301 E C 0.298 177.028 176.600 0.216 0.000 0.991 301 E CA 1.188 57.664 56.400 0.126 0.000 0.799 301 E CB -0.002 29.731 29.700 0.056 0.000 0.748 301 E HN 0.310 nan 8.360 nan 0.000 0.449 302 D N -0.082 120.406 120.400 0.146 0.000 2.381 302 D HA 0.112 4.753 4.640 0.003 0.000 0.245 302 D C -2.734 173.585 176.300 0.032 0.000 1.297 302 D CA -1.697 52.364 54.000 0.101 0.000 0.931 302 D CB 0.891 41.729 40.800 0.063 0.000 1.334 302 D HN -0.175 nan 8.370 nan 0.000 0.535 303 P HA 0.115 nan 4.420 nan 0.000 0.276 303 P C -0.190 177.133 177.300 0.037 0.000 1.253 303 P CA -0.233 62.898 63.100 0.053 0.000 0.766 303 P CB 0.943 32.690 31.700 0.077 0.000 0.845 304 E N 4.418 124.666 120.200 0.081 0.000 2.351 304 E HA 0.069 4.421 4.350 0.003 0.000 0.266 304 E C 0.070 176.775 176.600 0.174 0.000 1.031 304 E CA -0.677 55.783 56.400 0.099 0.000 0.911 304 E CB 0.218 29.958 29.700 0.066 0.000 0.986 304 E HN 0.272 nan 8.360 nan 0.000 0.446 305 I N 6.384 126.970 120.570 0.027 0.000 2.662 305 I HA -0.092 4.080 4.170 0.003 0.000 0.285 305 I C 1.036 177.139 176.117 -0.022 0.000 1.161 305 I CA 0.382 61.665 61.300 -0.028 0.000 1.415 305 I CB 0.274 38.230 38.000 -0.073 0.000 1.385 305 I HN 0.546 nan 8.210 nan 0.000 0.552 306 V N 5.454 125.323 119.914 -0.075 0.000 3.253 306 V HA 0.357 4.478 4.120 0.003 0.000 0.320 306 V C 0.003 176.005 176.094 -0.153 0.000 1.442 306 V CA -0.230 61.995 62.300 -0.124 0.000 1.097 306 V CB 0.319 32.002 31.823 -0.233 0.000 1.008 306 V HN 0.499 nan 8.190 nan 0.000 0.463 307 V N -2.448 117.399 119.914 -0.111 0.000 2.851 307 V HA 0.721 4.842 4.120 0.003 0.000 0.307 307 V C -1.365 174.695 176.094 -0.057 0.000 1.129 307 V CA -0.573 61.679 62.300 -0.080 0.000 0.932 307 V CB 2.117 33.895 31.823 -0.075 0.000 1.024 307 V HN 0.205 nan 8.190 nan 0.000 0.426 308 Q N 2.481 122.258 119.800 -0.039 0.000 2.293 308 Q HA 0.802 5.143 4.340 0.003 0.000 0.261 308 Q C -0.015 175.972 176.000 -0.021 0.000 0.960 308 Q CA -0.157 55.625 55.803 -0.035 0.000 0.882 308 Q CB 2.100 30.819 28.738 -0.031 0.000 1.275 308 Q HN 1.230 nan 8.270 nan 0.000 0.445 309 A N 2.019 124.826 122.820 -0.022 0.000 2.310 309 A HA 0.690 5.012 4.320 0.003 0.000 0.299 309 A C 0.006 177.585 177.584 -0.009 0.000 1.147 309 A CA -0.426 51.606 52.037 -0.008 0.000 0.818 309 A CB 0.497 19.495 19.000 -0.005 0.000 1.096 309 A HN 0.698 nan 8.150 nan 0.000 0.495 310 T N -0.455 114.099 114.554 -0.001 0.000 2.823 310 T HA 0.557 4.909 4.350 0.003 0.000 0.279 310 T C -0.351 174.351 174.700 0.003 0.000 0.998 310 T CA -0.662 61.436 62.100 -0.003 0.000 0.994 310 T CB 1.089 69.954 68.868 -0.004 0.000 0.960 310 T HN 0.444 nan 8.240 nan 0.000 0.448 311 V N 4.849 124.764 119.914 0.001 0.000 2.488 311 V HA 0.245 4.366 4.120 0.003 0.000 0.277 311 V C 0.690 176.788 176.094 0.007 0.000 1.046 311 V CA -0.537 61.767 62.300 0.006 0.000 0.986 311 V CB 0.045 31.870 31.823 0.004 0.000 0.989 311 V HN 0.780 nan 8.190 nan 0.000 0.475 312 L N 0.000 121.230 121.223 0.011 0.000 2.949 312 L HA 0.000 4.342 4.340 0.003 0.000 0.249 312 L CA 0.000 54.846 54.840 0.011 0.000 0.813 312 L CB 0.000 42.068 42.059 0.016 0.000 0.961 312 L HN 0.000 nan 8.230 nan 0.000 0.502