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 2ep7_1_B DATA FIRST_RESID 2 DATA SEQUENCE AIKVGINGFG RIGRSFFRAS WGREEIEIVA INDLTDAKHL AHLLKYDSVH DATA SEQUENCE GIFKGSVEAK DDSIVVDGKE IKVFAQKDPS QIPWGDLGVD VVIEATGVFR DATA SEQUENCE DRENASKHLQ GGAKKVIITA PAKNPDITVV LGVNEEKYNP KEHNIISNAS DATA SEQUENCE CTTNCLAPCV KVLNEAFGVE KGYMVTVHAY TNDQRLLDLP HKDFRRARAA DATA SEQUENCE AINIVPTTTG AAKAIGEVIP ELKGKLDGTA RRVPVPDGSL IDLTVVVNKA DATA SEQUENCE PSSVEEVNEK FREAAQKYRE SGKVYLKEIL QYCEDPIVST DIVGNPHSAI DATA SEQUENCE FDAPLTQVID NLVHIAAWYD NEWGYSCRLR DLVIYLAER 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.574 177.584 -0.016 0.000 1.274 2 A CA 0.000 52.020 52.037 -0.028 0.000 0.836 2 A CB 0.000 18.974 19.000 -0.043 0.000 0.831 3 I N -0.124 120.437 120.570 -0.014 0.000 2.441 3 I HA 0.582 4.751 4.170 -0.001 0.000 0.287 3 I C 0.266 176.388 176.117 0.008 0.000 1.049 3 I CA -0.625 60.672 61.300 -0.006 0.000 1.381 3 I CB 0.295 38.288 38.000 -0.011 0.000 1.409 3 I HN 0.396 nan 8.210 nan 0.000 0.523 4 K N 4.517 124.927 120.400 0.017 0.000 2.339 4 K HA 0.535 4.855 4.320 -0.001 0.000 0.286 4 K C -0.798 175.822 176.600 0.033 0.000 1.050 4 K CA -0.069 56.242 56.287 0.040 0.000 0.956 4 K CB 0.858 33.391 32.500 0.055 0.000 0.990 4 K HN 0.534 nan 8.250 nan 0.000 0.475 5 V N 2.038 121.992 119.914 0.067 0.000 2.628 5 V HA 0.706 4.826 4.120 -0.001 0.000 0.306 5 V C 0.360 176.503 176.094 0.082 0.000 1.045 5 V CA -1.007 61.327 62.300 0.056 0.000 0.905 5 V CB 2.067 33.985 31.823 0.159 0.000 0.997 5 V HN 0.818 nan 8.190 nan 0.000 0.436 6 G N 3.304 112.051 108.800 -0.088 0.000 2.495 6 G HA2 0.785 4.745 3.960 -0.001 0.000 0.318 6 G HA3 0.785 4.745 3.960 -0.001 0.000 0.318 6 G C -1.200 173.615 174.900 -0.142 0.000 1.257 6 G CA -0.581 44.463 45.100 -0.092 0.000 0.962 6 G HN 0.589 nan 8.290 nan 0.000 0.483 7 I N 1.392 122.062 120.570 0.167 0.000 2.406 7 I HA 0.255 4.424 4.170 -0.001 0.000 0.290 7 I C -0.786 175.519 176.117 0.314 0.000 0.999 7 I CA -0.895 60.521 61.300 0.193 0.000 1.124 7 I CB 2.309 40.553 38.000 0.407 0.000 1.289 7 I HN 0.333 nan 8.210 nan 0.000 0.441 8 N N 4.529 123.358 118.700 0.215 0.000 2.476 8 N HA 0.613 5.352 4.740 -0.001 0.000 0.257 8 N C -0.346 175.340 175.510 0.293 0.000 0.970 8 N CA 0.002 53.261 53.050 0.349 0.000 0.938 8 N CB 1.407 40.133 38.487 0.398 0.000 1.144 8 N HN 0.851 nan 8.380 nan 0.000 0.500 9 G N 2.962 111.949 108.800 0.311 0.000 2.721 9 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.462 9 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.462 9 G C -0.724 174.364 174.900 0.313 0.000 1.062 9 G CA -0.792 44.464 45.100 0.260 0.000 1.233 9 G HN 0.489 nan 8.290 nan 0.000 0.545 10 F N 3.286 123.313 119.950 0.130 0.000 2.733 10 F HA 0.515 5.041 4.527 -0.001 0.000 0.344 10 F C 1.188 177.044 175.800 0.094 0.000 1.179 10 F CA -0.012 58.055 58.000 0.112 0.000 1.316 10 F CB -0.170 38.875 39.000 0.076 0.000 1.577 10 F HN 0.555 nan 8.300 nan 0.000 0.591 11 G N 1.081 109.918 108.800 0.063 0.000 2.773 11 G HA2 0.142 4.102 3.960 -0.001 0.000 0.186 11 G HA3 0.142 4.102 3.960 -0.001 0.000 0.186 11 G C 1.090 175.972 174.900 -0.030 0.000 1.411 11 G CA -0.374 44.736 45.100 0.017 0.000 1.054 11 G HN 0.122 nan 8.290 nan 0.000 0.579 12 R N -0.671 119.850 120.500 0.035 0.000 2.083 12 R HA -0.049 4.290 4.340 -0.001 0.000 0.237 12 R C 2.391 178.749 176.300 0.097 0.000 1.137 12 R CA 0.883 57.026 56.100 0.072 0.000 0.951 12 R CB -0.896 29.467 30.300 0.105 0.000 0.851 12 R HN 0.397 nan 8.270 nan 0.000 0.434 13 I N -0.311 120.322 120.570 0.106 0.000 2.277 13 I HA -0.055 4.115 4.170 -0.001 0.000 0.243 13 I C 2.409 178.626 176.117 0.167 0.000 1.094 13 I CA 1.350 62.744 61.300 0.155 0.000 1.393 13 I CB -1.805 36.290 38.000 0.158 0.000 1.078 13 I HN 0.186 nan 8.210 nan 0.000 0.417 14 G N 1.215 110.088 108.800 0.123 0.000 2.446 14 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.217 14 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.217 14 G C 1.887 176.834 174.900 0.079 0.000 1.168 14 G CA 0.431 45.641 45.100 0.184 0.000 0.771 14 G HN 0.319 nan 8.290 nan 0.000 0.551 15 R N 0.239 120.557 120.500 -0.305 0.000 2.090 15 R HA 0.038 4.377 4.340 -0.001 0.000 0.228 15 R C 2.959 179.251 176.300 -0.014 0.000 1.110 15 R CA 1.204 56.990 56.100 -0.523 0.000 0.973 15 R CB -0.370 29.514 30.300 -0.693 0.000 0.869 15 R HN 0.296 nan 8.270 nan 0.000 0.440 16 S N 1.018 116.774 115.700 0.094 0.000 2.383 16 S HA -0.136 4.334 4.470 -0.001 0.000 0.227 16 S C 1.498 176.146 174.600 0.080 0.000 1.026 16 S CA 1.068 59.374 58.200 0.178 0.000 0.981 16 S CB -0.284 63.032 63.200 0.195 0.000 0.818 16 S HN 0.296 nan 8.310 nan 0.000 0.472 17 F N 1.781 121.742 119.950 0.018 0.000 2.134 17 F HA -0.111 4.416 4.527 -0.001 0.000 0.299 17 F C 1.817 177.669 175.800 0.087 0.000 1.097 17 F CA 1.095 59.091 58.000 -0.008 0.000 1.264 17 F CB -0.608 38.418 39.000 0.044 0.000 1.001 17 F HN 0.214 nan 8.300 nan 0.000 0.479 18 F N 1.469 121.381 119.950 -0.063 0.000 2.095 18 F HA -0.167 4.360 4.527 -0.000 0.000 0.298 18 F C 2.531 178.345 175.800 0.024 0.000 1.104 18 F CA 2.022 60.002 58.000 -0.033 0.000 1.232 18 F CB -0.527 38.577 39.000 0.175 0.000 0.987 18 F HN -0.146 nan 8.300 nan 0.000 0.475 19 R N -0.135 120.589 120.500 0.373 0.000 2.092 19 R HA -0.081 4.258 4.340 -0.001 0.000 0.231 19 R C 2.399 178.887 176.300 0.312 0.000 1.119 19 R CA 1.126 57.527 56.100 0.502 0.000 0.970 19 R CB -0.789 29.874 30.300 0.606 0.000 0.864 19 R HN 0.381 nan 8.270 nan 0.000 0.440 20 A N 0.871 123.651 122.820 -0.066 0.000 1.969 20 A HA -0.113 4.206 4.320 -0.001 0.000 0.218 20 A C 1.990 179.435 177.584 -0.232 0.000 1.169 20 A CA 1.666 53.510 52.037 -0.322 0.000 0.635 20 A CB -0.174 18.347 19.000 -0.797 0.000 0.810 20 A HN 0.394 nan 8.150 nan 0.000 0.445 21 S N -2.593 112.900 115.700 -0.345 0.000 2.557 21 S HA 0.076 4.545 4.470 -0.001 0.000 0.223 21 S C 0.254 174.729 174.600 -0.209 0.000 0.969 21 S CA -0.627 57.366 58.200 -0.345 0.000 0.927 21 S CB -0.335 62.495 63.200 -0.616 0.000 0.806 21 S HN 0.536 nan 8.310 nan 0.000 0.489 22 W N 1.877 123.014 121.300 -0.271 0.000 2.304 22 W HA 0.424 5.084 4.660 0.000 0.000 0.313 22 W C 0.999 177.468 176.519 -0.084 0.000 1.323 22 W CA 1.012 58.245 57.345 -0.187 0.000 1.223 22 W CB 0.728 30.186 29.460 -0.004 0.000 1.237 22 W HN 0.521 nan 8.180 nan 0.000 0.535 23 G N 4.246 112.598 108.800 -0.747 0.000 2.254 23 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.225 23 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.225 23 G C 0.357 175.069 174.900 -0.313 0.000 1.003 23 G CA -0.529 44.285 45.100 -0.476 0.000 0.622 23 G HN 0.445 nan 8.290 nan 0.000 0.507 24 R N 1.396 121.733 120.500 -0.271 0.000 2.296 24 R HA 0.322 4.661 4.340 -0.001 0.000 0.323 24 R C 1.250 177.430 176.300 -0.200 0.000 1.067 24 R CA 0.089 56.076 56.100 -0.189 0.000 0.946 24 R CB 0.493 30.700 30.300 -0.155 0.000 0.991 24 R HN 0.639 nan 8.270 nan 0.000 0.448 25 E N 1.850 121.957 120.200 -0.154 0.000 2.265 25 E HA -0.199 4.150 4.350 -0.001 0.000 0.196 25 E C 0.764 177.302 176.600 -0.104 0.000 0.996 25 E CA 1.202 57.522 56.400 -0.134 0.000 0.832 25 E CB 0.240 29.881 29.700 -0.099 0.000 0.756 25 E HN 0.559 nan 8.360 nan 0.000 0.491 26 E N 0.343 120.491 120.200 -0.087 0.000 2.204 26 E HA -0.033 4.316 4.350 -0.001 0.000 0.194 26 E C 0.414 176.977 176.600 -0.061 0.000 0.989 26 E CA 0.644 57.009 56.400 -0.059 0.000 0.824 26 E CB 0.182 29.858 29.700 -0.039 0.000 0.756 26 E HN 0.221 nan 8.360 nan 0.000 0.477 27 I N 0.397 120.912 120.570 -0.091 0.000 2.603 27 I HA 0.285 4.455 4.170 -0.001 0.000 0.300 27 I C -0.316 175.737 176.117 -0.106 0.000 1.017 27 I CA -0.732 60.521 61.300 -0.078 0.000 1.098 27 I CB 2.035 39.982 38.000 -0.088 0.000 1.279 27 I HN -0.135 nan 8.210 nan 0.000 0.437 28 E N 6.084 126.256 120.200 -0.046 0.000 2.316 28 E HA 0.419 4.768 4.350 -0.001 0.000 0.254 28 E C -1.395 175.241 176.600 0.059 0.000 0.902 28 E CA -0.512 55.871 56.400 -0.027 0.000 0.801 28 E CB 1.519 31.211 29.700 -0.012 0.000 1.270 28 E HN 0.489 nan 8.360 nan 0.000 0.414 29 I N 5.196 125.830 120.570 0.106 0.000 2.352 29 I HA 0.072 4.242 4.170 -0.001 0.000 0.290 29 I C 1.290 177.555 176.117 0.247 0.000 1.036 29 I CA -0.161 61.265 61.300 0.209 0.000 1.336 29 I CB 1.224 39.375 38.000 0.252 0.000 1.407 29 I HN 0.485 nan 8.210 nan 0.000 0.497 30 V N 2.958 123.012 119.914 0.234 0.000 3.572 30 V HA 0.599 4.718 4.120 -0.001 0.000 0.260 30 V C 0.555 176.806 176.094 0.262 0.000 1.324 30 V CA 0.273 62.709 62.300 0.226 0.000 1.068 30 V CB 0.341 32.279 31.823 0.190 0.000 0.837 30 V HN 0.671 nan 8.190 nan 0.000 0.450 31 A N 0.088 123.109 122.820 0.335 0.000 2.549 31 A HA 0.891 5.211 4.320 -0.001 0.000 0.297 31 A C -1.244 176.591 177.584 0.418 0.000 1.061 31 A CA -0.586 51.696 52.037 0.409 0.000 0.690 31 A CB 1.891 21.248 19.000 0.595 0.000 1.287 31 A HN 0.317 nan 8.150 nan 0.000 0.402 32 I N 1.259 122.013 120.570 0.308 0.000 2.619 32 I HA 0.378 4.547 4.170 -0.001 0.000 0.292 32 I C -0.844 175.421 176.117 0.246 0.000 1.100 32 I CA -0.605 60.815 61.300 0.200 0.000 1.043 32 I CB 2.635 40.506 38.000 -0.214 0.000 1.239 32 I HN 0.740 nan 8.210 nan 0.000 0.420 33 N N 3.628 122.512 118.700 0.307 0.000 2.258 33 N HA 0.571 5.310 4.740 -0.001 0.000 0.299 33 N C -1.391 174.263 175.510 0.241 0.000 1.047 33 N CA -0.196 53.020 53.050 0.277 0.000 0.814 33 N CB 2.334 40.983 38.487 0.269 0.000 1.413 33 N HN 0.725 nan 8.380 nan 0.000 0.478 34 D N 1.016 121.527 120.400 0.185 0.000 3.703 34 D HA 0.433 5.073 4.640 -0.001 0.000 0.315 34 D C -0.710 175.669 176.300 0.132 0.000 1.464 34 D CA -0.452 53.654 54.000 0.177 0.000 0.982 34 D CB 0.608 41.516 40.800 0.181 0.000 1.391 34 D HN 0.366 nan 8.370 nan 0.000 0.625 35 L N 0.382 121.665 121.223 0.100 0.000 3.168 35 L HA 0.421 4.761 4.340 -0.001 0.000 0.277 35 L C 0.207 177.093 176.870 0.027 0.000 1.245 35 L CA -0.088 54.790 54.840 0.064 0.000 1.035 35 L CB 1.106 43.197 42.059 0.053 0.000 1.399 35 L HN 0.223 nan 8.230 nan 0.000 0.580 36 T N -1.085 113.487 114.554 0.030 0.000 2.681 36 T HA 0.341 4.691 4.350 -0.001 0.000 0.296 36 T C -1.688 173.026 174.700 0.024 0.000 1.157 36 T CA -0.548 61.546 62.100 -0.010 0.000 1.025 36 T CB 1.742 70.579 68.868 -0.052 0.000 1.441 36 T HN 0.279 nan 8.240 nan 0.000 0.504 37 D N 0.738 121.169 120.400 0.050 0.000 2.329 37 D HA 0.531 5.170 4.640 -0.001 0.000 0.246 37 D C 1.408 177.751 176.300 0.072 0.000 1.111 37 D CA -0.008 54.033 54.000 0.069 0.000 0.941 37 D CB 0.632 41.495 40.800 0.104 0.000 1.169 37 D HN 0.592 nan 8.370 nan 0.000 0.441 38 A N 1.347 124.167 122.820 0.000 0.000 1.948 38 A HA -0.299 4.020 4.320 -0.001 0.000 0.220 38 A C 1.996 179.574 177.584 -0.011 0.000 1.177 38 A CA 2.140 54.152 52.037 -0.042 0.000 0.636 38 A CB -0.885 18.066 19.000 -0.081 0.000 0.815 38 A HN 0.693 nan 8.150 nan 0.000 0.449 39 K N -1.396 119.010 120.400 0.010 0.000 2.032 39 K HA -0.217 4.103 4.320 -0.001 0.000 0.209 39 K C 1.901 178.484 176.600 -0.028 0.000 1.048 39 K CA 1.925 58.194 56.287 -0.030 0.000 0.927 39 K CB -0.279 32.176 32.500 -0.075 0.000 0.712 39 K HN 0.681 nan 8.250 nan 0.000 0.441 40 H N -0.056 119.034 119.070 0.034 0.000 2.389 40 H HA -0.032 4.523 4.556 -0.001 0.000 0.299 40 H C 1.805 177.200 175.328 0.110 0.000 1.081 40 H CA 1.554 57.646 56.048 0.075 0.000 1.345 40 H CB 0.064 29.859 29.762 0.055 0.000 1.393 40 H HN 0.097 nan 8.280 nan 0.000 0.520 41 L N -0.375 120.960 121.223 0.185 0.000 2.027 41 L HA -0.147 4.193 4.340 -0.001 0.000 0.206 41 L C 2.731 179.671 176.870 0.117 0.000 1.074 41 L CA 0.950 55.891 54.840 0.169 0.000 0.745 41 L CB -0.619 41.450 42.059 0.018 0.000 0.898 41 L HN 0.346 nan 8.230 nan 0.000 0.433 42 A N -0.520 122.309 122.820 0.015 0.000 1.908 42 A HA -0.315 4.005 4.320 -0.001 0.000 0.218 42 A C 2.095 179.675 177.584 -0.007 0.000 1.181 42 A CA 2.106 54.112 52.037 -0.052 0.000 0.627 42 A CB -0.892 18.073 19.000 -0.057 0.000 0.818 42 A HN 0.482 nan 8.150 nan 0.000 0.445 43 H N -0.366 118.698 119.070 -0.011 0.000 2.353 43 H HA 0.020 4.575 4.556 -0.001 0.000 0.300 43 H C 1.791 177.171 175.328 0.087 0.000 1.090 43 H CA 1.866 57.947 56.048 0.055 0.000 1.327 43 H CB -0.211 29.582 29.762 0.052 0.000 1.383 43 H HN 0.381 nan 8.280 nan 0.000 0.508 44 L N -0.672 120.616 121.223 0.109 0.000 2.046 44 L HA -0.146 4.193 4.340 -0.001 0.000 0.208 44 L C 2.336 179.171 176.870 -0.059 0.000 1.077 44 L CA 0.846 55.718 54.840 0.053 0.000 0.747 44 L CB -0.350 41.772 42.059 0.105 0.000 0.896 44 L HN 0.304 nan 8.230 nan 0.000 0.432 45 L N 0.151 121.316 121.223 -0.096 0.000 2.056 45 L HA -0.201 4.139 4.340 -0.001 0.000 0.207 45 L C 2.490 179.186 176.870 -0.290 0.000 1.078 45 L CA 1.834 56.517 54.840 -0.260 0.000 0.749 45 L CB -0.519 41.328 42.059 -0.354 0.000 0.901 45 L HN 0.045 nan 8.230 nan 0.000 0.433 46 K N -0.597 119.621 120.400 -0.303 0.000 2.001 46 K HA -0.124 4.195 4.320 -0.001 0.000 0.208 46 K C -0.236 176.081 176.600 -0.471 0.000 1.048 46 K CA 1.423 57.468 56.287 -0.402 0.000 0.932 46 K CB -0.367 31.778 32.500 -0.591 0.000 0.715 46 K HN 0.357 nan 8.250 nan 0.000 0.437 47 Y N 1.161 121.351 120.300 -0.183 0.000 2.369 47 Y HA 0.297 4.847 4.550 -0.000 0.000 0.337 47 Y C -0.580 175.270 175.900 -0.083 0.000 0.961 47 Y CA -1.405 56.609 58.100 -0.143 0.000 1.186 47 Y CB 1.103 39.415 38.460 -0.246 0.000 1.139 47 Y HN 0.010 nan 8.280 nan 0.000 0.494 48 D N 1.334 121.794 120.400 0.099 0.000 2.308 48 D HA 0.188 4.828 4.640 -0.001 0.000 0.242 48 D C 0.288 176.612 176.300 0.040 0.000 1.059 48 D CA -0.124 53.917 54.000 0.070 0.000 0.830 48 D CB 1.947 42.806 40.800 0.098 0.000 1.161 48 D HN 0.501 nan 8.370 nan 0.000 0.494 49 S N 1.827 117.538 115.700 0.018 0.000 2.442 49 S HA -0.069 4.401 4.470 -0.001 0.000 0.236 49 S C 1.689 176.242 174.600 -0.077 0.000 1.007 49 S CA 0.500 58.694 58.200 -0.011 0.000 0.965 49 S CB 0.403 63.607 63.200 0.006 0.000 0.773 49 S HN 0.472 nan 8.310 nan 0.000 0.504 50 V N -0.239 119.579 119.914 -0.160 0.000 3.151 50 V HA 0.116 4.236 4.120 -0.001 0.000 0.241 50 V C 1.065 176.871 176.094 -0.481 0.000 1.173 50 V CA 0.527 62.614 62.300 -0.355 0.000 1.154 50 V CB -0.219 31.287 31.823 -0.528 0.000 0.898 50 V HN 0.446 nan 8.190 nan 0.000 0.473 51 H N 0.779 119.821 119.070 -0.048 0.000 2.520 51 H HA 0.482 5.037 4.556 -0.000 0.000 0.284 51 H C 1.248 176.526 175.328 -0.083 0.000 1.037 51 H CA 0.774 56.757 56.048 -0.108 0.000 1.168 51 H CB 0.098 29.788 29.762 -0.119 0.000 1.497 51 H HN 0.464 nan 8.280 nan 0.000 0.547 52 G N 1.256 110.064 108.800 0.013 0.000 2.796 52 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.226 52 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.226 52 G C -0.151 174.783 174.900 0.056 0.000 1.381 52 G CA -0.432 44.682 45.100 0.024 0.000 0.867 52 G HN 0.273 nan 8.290 nan 0.000 0.552 53 I N 0.334 120.931 120.570 0.044 0.000 2.588 53 I HA 0.281 4.450 4.170 -0.001 0.000 0.283 53 I C 0.970 177.097 176.117 0.017 0.000 1.119 53 I CA -0.365 60.941 61.300 0.010 0.000 1.419 53 I CB 0.623 38.627 38.000 0.007 0.000 1.394 53 I HN 0.461 nan 8.210 nan 0.000 0.562 54 F N 6.571 126.433 119.950 -0.146 0.000 2.572 54 F HA 0.018 4.545 4.527 -0.001 0.000 0.370 54 F C 1.262 177.020 175.800 -0.072 0.000 1.103 54 F CA 0.061 58.003 58.000 -0.097 0.000 1.286 54 F CB 0.523 39.438 39.000 -0.142 0.000 1.105 54 F HN 0.367 nan 8.300 nan 0.000 0.583 55 K N 4.042 123.980 120.400 -0.770 0.000 2.002 55 K HA 0.077 4.396 4.320 -0.001 0.000 0.209 55 K C 1.300 177.616 176.600 -0.472 0.000 1.048 55 K CA 1.159 57.128 56.287 -0.530 0.000 0.930 55 K CB -0.898 31.352 32.500 -0.416 0.000 0.714 55 K HN 0.785 nan 8.250 nan 0.000 0.438 56 G N -0.136 108.180 108.800 -0.806 0.000 2.712 56 G HA2 0.160 4.120 3.960 -0.001 0.000 0.258 56 G HA3 0.160 4.120 3.960 -0.001 0.000 0.258 56 G C -0.597 174.374 174.900 0.119 0.000 1.241 56 G CA -0.112 44.919 45.100 -0.115 0.000 0.923 56 G HN 0.310 nan 8.290 nan 0.000 0.548 57 S N -1.200 114.596 115.700 0.161 0.000 2.457 57 S HA 0.539 5.008 4.470 -0.001 0.000 0.289 57 S C -0.474 174.196 174.600 0.118 0.000 1.163 57 S CA -0.765 57.506 58.200 0.118 0.000 1.078 57 S CB 1.638 64.888 63.200 0.084 0.000 0.987 57 S HN 0.508 nan 8.310 nan 0.000 0.482 58 V N 3.523 123.472 119.914 0.059 0.000 2.417 58 V HA 0.570 4.689 4.120 -0.001 0.000 0.291 58 V C 0.065 176.147 176.094 -0.020 0.000 1.024 58 V CA -0.570 61.715 62.300 -0.025 0.000 0.861 58 V CB 1.193 32.942 31.823 -0.122 0.000 0.985 58 V HN 1.022 nan 8.190 nan 0.000 0.436 59 E N 3.213 123.399 120.200 -0.023 0.000 2.266 59 E HA 0.785 5.134 4.350 -0.001 0.000 0.268 59 E C -0.993 175.587 176.600 -0.032 0.000 0.879 59 E CA -0.794 55.599 56.400 -0.012 0.000 0.762 59 E CB 2.280 31.984 29.700 0.006 0.000 1.199 59 E HN 0.806 nan 8.360 nan 0.000 0.422 60 A N 3.791 126.595 122.820 -0.027 0.000 2.337 60 A HA 0.617 4.937 4.320 -0.001 0.000 0.329 60 A C -0.701 176.863 177.584 -0.033 0.000 1.146 60 A CA -0.597 51.416 52.037 -0.039 0.000 0.800 60 A CB 1.109 20.088 19.000 -0.035 0.000 1.220 60 A HN 0.624 nan 8.150 nan 0.000 0.472 61 K N 0.125 120.498 120.400 -0.044 0.000 2.279 61 K HA 0.316 4.636 4.320 -0.001 0.000 0.238 61 K C -0.291 176.280 176.600 -0.048 0.000 1.084 61 K CA -0.886 55.377 56.287 -0.040 0.000 0.885 61 K CB 1.091 33.567 32.500 -0.040 0.000 1.319 61 K HN 0.650 nan 8.250 nan 0.000 0.494 62 D N 0.870 121.242 120.400 -0.046 0.000 2.097 62 D HA -0.123 4.517 4.640 -0.001 0.000 0.197 62 D C 0.259 176.512 176.300 -0.078 0.000 0.984 62 D CA 1.640 55.610 54.000 -0.049 0.000 0.826 62 D CB 0.156 40.932 40.800 -0.040 0.000 0.973 62 D HN 0.391 nan 8.370 nan 0.000 0.460 63 D N -0.209 120.129 120.400 -0.102 0.000 2.501 63 D HA 0.131 4.770 4.640 -0.001 0.000 0.226 63 D C 0.021 176.197 176.300 -0.207 0.000 1.198 63 D CA 0.115 54.013 54.000 -0.170 0.000 0.830 63 D CB 0.834 41.528 40.800 -0.178 0.000 1.014 63 D HN 0.120 nan 8.370 nan 0.000 0.496 64 S N -0.376 115.234 115.700 -0.150 0.000 2.656 64 S HA 0.481 4.950 4.470 -0.001 0.000 0.265 64 S C -1.007 173.527 174.600 -0.111 0.000 1.110 64 S CA -1.095 57.019 58.200 -0.144 0.000 0.821 64 S CB 1.238 64.372 63.200 -0.110 0.000 1.099 64 S HN 0.125 nan 8.310 nan 0.000 0.471 65 I N -1.068 119.434 120.570 -0.112 0.000 2.646 65 I HA 0.921 5.090 4.170 -0.001 0.000 0.299 65 I C -1.368 174.714 176.117 -0.057 0.000 1.036 65 I CA -1.373 59.862 61.300 -0.108 0.000 1.074 65 I CB 2.080 39.966 38.000 -0.189 0.000 1.258 65 I HN 0.472 nan 8.210 nan 0.000 0.430 66 V N 5.695 125.589 119.914 -0.033 0.000 2.378 66 V HA 0.414 4.534 4.120 -0.001 0.000 0.288 66 V C -0.076 176.035 176.094 0.028 0.000 1.016 66 V CA -0.582 61.732 62.300 0.024 0.000 0.840 66 V CB 1.530 33.374 31.823 0.035 0.000 0.994 66 V HN 0.574 nan 8.190 nan 0.000 0.431 67 V N 4.006 123.968 119.914 0.080 0.000 2.357 67 V HA 0.435 4.555 4.120 -0.001 0.000 0.284 67 V C 0.146 176.431 176.094 0.318 0.000 1.018 67 V CA -0.560 61.788 62.300 0.081 0.000 0.841 67 V CB 1.277 32.967 31.823 -0.221 0.000 0.991 67 V HN 0.970 nan 8.190 nan 0.000 0.437 68 D N 4.393 124.968 120.400 0.292 0.000 2.708 68 D HA -0.206 4.433 4.640 -0.001 0.000 0.236 68 D C 1.360 177.802 176.300 0.237 0.000 1.146 68 D CA 1.720 55.904 54.000 0.307 0.000 0.662 68 D CB -1.077 40.008 40.800 0.474 0.000 1.059 68 D HN 1.405 nan 8.370 nan 0.000 0.428 69 G N -0.784 108.121 108.800 0.175 0.000 2.179 69 G HA2 -0.369 3.591 3.960 -0.001 0.000 0.260 69 G HA3 -0.369 3.591 3.960 -0.001 0.000 0.260 69 G C 0.277 175.262 174.900 0.143 0.000 0.977 69 G CA 0.659 45.837 45.100 0.131 0.000 0.641 69 G HN 0.474 nan 8.290 nan 0.000 0.533 70 K N 0.922 121.448 120.400 0.212 0.000 2.211 70 K HA 0.439 4.758 4.320 -0.001 0.000 0.275 70 K C -0.018 176.693 176.600 0.184 0.000 1.024 70 K CA -0.505 55.911 56.287 0.215 0.000 0.887 70 K CB 1.731 34.425 32.500 0.322 0.000 1.084 70 K HN 0.364 nan 8.250 nan 0.000 0.463 71 E N 3.719 123.996 120.200 0.127 0.000 2.313 71 E HA 0.202 4.552 4.350 -0.001 0.000 0.276 71 E C -0.923 175.739 176.600 0.104 0.000 1.031 71 E CA -0.364 56.088 56.400 0.087 0.000 0.857 71 E CB 0.635 30.367 29.700 0.053 0.000 1.040 71 E HN 0.426 nan 8.360 nan 0.000 0.408 72 I N 4.539 125.151 120.570 0.069 0.000 2.476 72 I HA 0.205 4.375 4.170 -0.001 0.000 0.281 72 I C -0.613 175.499 176.117 -0.008 0.000 1.040 72 I CA -1.068 60.281 61.300 0.081 0.000 1.094 72 I CB 1.503 39.573 38.000 0.117 0.000 1.219 72 I HN 0.347 nan 8.210 nan 0.000 0.450 73 K N 4.054 124.451 120.400 -0.006 0.000 2.524 73 K HA 0.219 4.538 4.320 -0.001 0.000 0.279 73 K C -0.642 175.800 176.600 -0.263 0.000 0.993 73 K CA 0.256 56.444 56.287 -0.165 0.000 1.030 73 K CB 0.509 32.939 32.500 -0.116 0.000 0.891 73 K HN 0.296 nan 8.250 nan 0.000 0.488 74 V N 5.154 124.786 119.914 -0.469 0.000 2.540 74 V HA 0.497 4.616 4.120 -0.001 0.000 0.302 74 V C -0.719 174.994 176.094 -0.635 0.000 1.035 74 V CA -0.744 61.323 62.300 -0.388 0.000 0.873 74 V CB 0.840 32.513 31.823 -0.251 0.000 0.992 74 V HN 0.499 nan 8.190 nan 0.000 0.428 75 F N 1.834 121.744 119.950 -0.066 0.000 2.575 75 F HA 0.813 5.339 4.527 -0.001 0.000 0.330 75 F C 0.418 176.198 175.800 -0.035 0.000 1.056 75 F CA -0.823 57.135 58.000 -0.070 0.000 0.964 75 F CB 2.145 41.067 39.000 -0.131 0.000 1.258 75 F HN 0.469 nan 8.300 nan 0.000 0.484 76 A N 1.728 124.646 122.820 0.164 0.000 3.355 76 A HA 0.447 4.766 4.320 -0.001 0.000 0.290 76 A C -1.112 176.530 177.584 0.095 0.000 0.973 76 A CA -0.474 51.625 52.037 0.103 0.000 0.933 76 A CB 0.014 19.047 19.000 0.054 0.000 1.138 76 A HN 0.508 nan 8.150 nan 0.000 0.490 77 Q N 1.326 121.188 119.800 0.103 0.000 2.357 77 Q HA 0.186 4.526 4.340 -0.001 0.000 0.266 77 Q C 0.573 176.628 176.000 0.092 0.000 1.021 77 Q CA -0.378 55.462 55.803 0.062 0.000 0.784 77 Q CB 1.910 30.646 28.738 -0.004 0.000 1.243 77 Q HN 0.839 nan 8.270 nan 0.000 0.465 78 K N 0.054 120.512 120.400 0.096 0.000 2.283 78 K HA -0.072 4.247 4.320 -0.001 0.000 0.202 78 K C 0.154 176.869 176.600 0.192 0.000 1.048 78 K CA 0.853 57.231 56.287 0.151 0.000 0.948 78 K CB 0.330 32.897 32.500 0.112 0.000 0.742 78 K HN 0.186 nan 8.250 nan 0.000 0.458 79 D N 1.891 122.339 120.400 0.080 0.000 2.412 79 D HA 0.128 4.768 4.640 -0.001 0.000 0.224 79 D C -1.526 174.715 176.300 -0.099 0.000 1.093 79 D CA -2.895 51.103 54.000 -0.002 0.000 0.850 79 D CB 1.544 42.330 40.800 -0.023 0.000 1.046 79 D HN -0.116 nan 8.370 nan 0.000 0.507 80 P HA -0.168 nan 4.420 nan 0.000 0.218 80 P C 0.985 178.140 177.300 -0.241 0.000 1.146 80 P CA 0.727 63.661 63.100 -0.276 0.000 0.813 80 P CB 0.307 31.593 31.700 -0.689 0.000 0.778 81 S N -0.045 115.516 115.700 -0.232 0.000 2.442 81 S HA -0.100 4.369 4.470 -0.001 0.000 0.236 81 S C 1.670 176.171 174.600 -0.166 0.000 1.007 81 S CA 0.938 59.035 58.200 -0.171 0.000 0.965 81 S CB -0.537 62.580 63.200 -0.137 0.000 0.773 81 S HN 0.267 nan 8.310 nan 0.000 0.504 82 Q N 0.398 120.091 119.800 -0.178 0.000 2.415 82 Q HA 0.264 4.603 4.340 -0.001 0.000 0.206 82 Q C 0.002 175.797 176.000 -0.342 0.000 0.946 82 Q CA 0.231 55.917 55.803 -0.195 0.000 0.951 82 Q CB -0.302 28.359 28.738 -0.129 0.000 1.026 82 Q HN 0.555 nan 8.270 nan 0.000 0.510 83 I N 3.538 123.813 120.570 -0.492 0.000 2.315 83 I HA 0.142 4.312 4.170 -0.001 0.000 0.291 83 I C -1.862 173.703 176.117 -0.921 0.000 1.006 83 I CA -1.990 58.731 61.300 -0.965 0.000 1.265 83 I CB 1.611 38.794 38.000 -1.361 0.000 1.387 83 I HN -0.193 nan 8.210 nan 0.000 0.475 84 P HA 0.043 nan 4.420 nan 0.000 0.220 84 P C 0.283 177.409 177.300 -0.290 0.000 1.806 84 P CA -0.183 62.658 63.100 -0.431 0.000 0.976 84 P CB -0.283 31.247 31.700 -0.284 0.000 1.952 85 W N 1.499 122.728 121.300 -0.118 0.000 2.374 85 W HA -0.073 4.587 4.660 -0.001 0.000 0.288 85 W C 2.459 178.967 176.519 -0.018 0.000 1.218 85 W CA 0.800 58.114 57.345 -0.052 0.000 1.245 85 W CB -1.118 28.326 29.460 -0.026 0.000 1.126 85 W HN 0.199 nan 8.180 nan 0.000 0.545 86 G N 0.612 109.524 108.800 0.187 0.000 2.446 86 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.217 86 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.217 86 G C 1.156 176.106 174.900 0.084 0.000 1.168 86 G CA 1.498 46.667 45.100 0.114 0.000 0.771 86 G HN 0.152 nan 8.290 nan 0.000 0.551 87 D N 0.437 120.871 120.400 0.057 0.000 2.219 87 D HA -0.026 4.614 4.640 -0.001 0.000 0.205 87 D C 2.472 178.822 176.300 0.084 0.000 0.970 87 D CA 0.460 54.492 54.000 0.054 0.000 0.851 87 D CB 0.000 40.821 40.800 0.034 0.000 0.943 87 D HN 0.323 nan 8.370 nan 0.000 0.488 88 L N -0.335 120.958 121.223 0.118 0.000 2.492 88 L HA 0.134 4.473 4.340 -0.001 0.000 0.223 88 L C 1.515 178.473 176.870 0.146 0.000 1.132 88 L CA 0.441 55.376 54.840 0.158 0.000 0.850 88 L CB -0.145 42.054 42.059 0.233 0.000 0.966 88 L HN 0.058 nan 8.230 nan 0.000 0.454 89 G N 0.441 109.318 108.800 0.128 0.000 2.147 89 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.244 89 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.244 89 G C 0.188 175.149 174.900 0.102 0.000 1.005 89 G CA 0.040 45.200 45.100 0.100 0.000 0.713 89 G HN 0.101 nan 8.290 nan 0.000 0.515 90 V N 0.884 120.883 119.914 0.143 0.000 2.572 90 V HA 0.205 4.325 4.120 -0.001 0.000 0.291 90 V C 1.252 177.356 176.094 0.017 0.000 1.039 90 V CA 0.506 62.862 62.300 0.093 0.000 1.055 90 V CB 1.292 33.195 31.823 0.133 0.000 0.969 90 V HN 0.330 nan 8.190 nan 0.000 0.482 91 D N 2.928 123.317 120.400 -0.018 0.000 2.290 91 D HA 0.072 4.712 4.640 -0.001 0.000 0.224 91 D C 0.308 176.552 176.300 -0.093 0.000 0.967 91 D CA 1.046 55.024 54.000 -0.036 0.000 0.893 91 D CB 0.532 41.319 40.800 -0.021 0.000 1.037 91 D HN 0.375 nan 8.370 nan 0.000 0.477 92 V N 1.633 121.470 119.914 -0.128 0.000 2.555 92 V HA 0.342 4.462 4.120 -0.001 0.000 0.302 92 V C -0.072 175.825 176.094 -0.329 0.000 1.038 92 V CA -0.772 61.412 62.300 -0.193 0.000 0.887 92 V CB 2.666 34.404 31.823 -0.142 0.000 0.991 92 V HN -0.209 nan 8.190 nan 0.000 0.434 93 V N 5.464 125.101 119.914 -0.462 0.000 2.417 93 V HA 0.448 4.567 4.120 -0.001 0.000 0.291 93 V C -0.203 175.579 176.094 -0.521 0.000 1.024 93 V CA -0.571 61.304 62.300 -0.708 0.000 0.861 93 V CB 1.807 32.931 31.823 -1.164 0.000 0.985 93 V HN 0.590 nan 8.190 nan 0.000 0.436 94 I N 4.209 124.505 120.570 -0.458 0.000 2.301 94 I HA 0.279 4.449 4.170 -0.001 0.000 0.292 94 I C 0.393 176.362 176.117 -0.247 0.000 1.046 94 I CA -0.375 60.695 61.300 -0.384 0.000 1.282 94 I CB 1.002 38.681 38.000 -0.534 0.000 1.409 94 I HN 0.656 nan 8.210 nan 0.000 0.484 95 E N 6.500 126.602 120.200 -0.163 0.000 1.963 95 E HA 0.464 4.814 4.350 -0.001 0.000 0.274 95 E C -0.040 176.601 176.600 0.069 0.000 1.061 95 E CA -0.264 56.143 56.400 0.012 0.000 0.847 95 E CB 0.636 30.404 29.700 0.115 0.000 1.083 95 E HN 0.599 nan 8.360 nan 0.000 0.402 96 A N 3.519 126.397 122.820 0.097 0.000 2.643 96 A HA 0.144 4.464 4.320 -0.001 0.000 0.295 96 A C 1.198 178.845 177.584 0.104 0.000 1.065 96 A CA 0.209 52.303 52.037 0.094 0.000 0.986 96 A CB -0.272 18.781 19.000 0.088 0.000 1.212 96 A HN 0.577 nan 8.150 nan 0.000 0.516 97 T N -4.540 110.082 114.554 0.114 0.000 3.014 97 T HA 0.337 4.687 4.350 -0.001 0.000 0.263 97 T C 1.670 176.347 174.700 -0.039 0.000 1.078 97 T CA 1.323 63.452 62.100 0.048 0.000 1.135 97 T CB -0.025 68.846 68.868 0.005 0.000 0.895 97 T HN 1.674 nan 8.240 nan 0.000 0.480 98 G N 0.654 109.434 108.800 -0.034 0.000 2.195 98 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.246 98 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.246 98 G C 0.866 175.691 174.900 -0.125 0.000 0.984 98 G CA 0.551 45.618 45.100 -0.055 0.000 0.633 98 G HN 1.521 nan 8.290 nan 0.000 0.525 99 V N -3.441 116.303 119.914 -0.283 0.000 3.477 99 V HA 0.699 4.819 4.120 -0.001 0.000 0.297 99 V C 0.736 176.561 176.094 -0.449 0.000 1.433 99 V CA 0.141 62.195 62.300 -0.411 0.000 1.052 99 V CB -0.315 31.160 31.823 -0.579 0.000 0.895 99 V HN 0.301 nan 8.190 nan 0.000 0.438 100 F N 0.698 120.678 119.950 0.049 0.000 2.831 100 F HA 0.581 5.108 4.527 -0.000 0.000 0.355 100 F C 1.576 177.405 175.800 0.048 0.000 1.341 100 F CA -1.041 56.989 58.000 0.048 0.000 1.201 100 F CB 0.167 39.211 39.000 0.075 0.000 1.058 100 F HN -0.028 nan 8.300 nan 0.000 0.514 101 R N 0.420 121.010 120.500 0.151 0.000 2.236 101 R HA -0.009 4.331 4.340 -0.001 0.000 0.208 101 R C 0.312 176.667 176.300 0.092 0.000 1.036 101 R CA 0.479 56.641 56.100 0.103 0.000 1.001 101 R CB -0.152 30.180 30.300 0.053 0.000 0.896 101 R HN 0.416 nan 8.270 nan 0.000 0.464 102 D N 0.391 120.852 120.400 0.103 0.000 2.345 102 D HA -0.036 4.604 4.640 -0.001 0.000 0.247 102 D C 0.505 176.847 176.300 0.071 0.000 1.108 102 D CA -0.238 53.808 54.000 0.076 0.000 0.894 102 D CB 1.367 42.211 40.800 0.073 0.000 1.203 102 D HN -0.085 nan 8.370 nan 0.000 0.430 103 R N 1.683 122.212 120.500 0.048 0.000 2.112 103 R HA -0.261 4.078 4.340 -0.001 0.000 0.242 103 R C 2.137 178.452 176.300 0.024 0.000 1.137 103 R CA 2.427 58.549 56.100 0.037 0.000 0.944 103 R CB -0.210 30.107 30.300 0.028 0.000 0.857 103 R HN 0.773 nan 8.270 nan 0.000 0.435 104 E N -0.445 119.766 120.200 0.018 0.000 2.204 104 E HA -0.185 4.165 4.350 -0.001 0.000 0.195 104 E C 1.474 178.056 176.600 -0.030 0.000 0.990 104 E CA 1.387 57.785 56.400 -0.002 0.000 0.821 104 E CB -0.183 29.517 29.700 0.000 0.000 0.750 104 E HN 0.339 nan 8.360 nan 0.000 0.477 105 N N 0.915 119.610 118.700 -0.010 0.000 2.207 105 N HA 0.009 4.749 4.740 -0.001 0.000 0.182 105 N C 1.829 177.245 175.510 -0.157 0.000 1.020 105 N CA 1.406 54.406 53.050 -0.084 0.000 0.858 105 N CB -0.280 38.262 38.487 0.091 0.000 0.991 105 N HN 0.339 nan 8.380 nan 0.000 0.427 106 A N 0.893 123.711 122.820 -0.004 0.000 1.972 106 A HA -0.106 4.213 4.320 -0.001 0.000 0.219 106 A C 2.234 179.832 177.584 0.024 0.000 1.169 106 A CA 1.841 53.913 52.037 0.060 0.000 0.635 106 A CB -0.624 18.446 19.000 0.117 0.000 0.810 106 A HN 0.426 nan 8.150 nan 0.000 0.446 107 S N -0.350 115.342 115.700 -0.013 0.000 2.555 107 S HA -0.034 4.436 4.470 -0.001 0.000 0.230 107 S C 1.510 176.083 174.600 -0.046 0.000 0.978 107 S CA 0.962 59.158 58.200 -0.005 0.000 0.934 107 S CB -0.275 62.925 63.200 -0.000 0.000 0.766 107 S HN 0.603 nan 8.310 nan 0.000 0.533 108 K N 0.540 120.848 120.400 -0.153 0.000 2.209 108 K HA -0.067 4.253 4.320 -0.001 0.000 0.204 108 K C 1.809 178.336 176.600 -0.122 0.000 1.048 108 K CA 1.243 57.414 56.287 -0.192 0.000 0.940 108 K CB -0.281 32.018 32.500 -0.335 0.000 0.729 108 K HN 0.543 nan 8.250 nan 0.000 0.451 109 H N 0.824 119.915 119.070 0.035 0.000 2.389 109 H HA -0.036 4.519 4.556 -0.001 0.000 0.299 109 H C 2.163 177.544 175.328 0.089 0.000 1.081 109 H CA 0.995 57.120 56.048 0.129 0.000 1.345 109 H CB -0.106 29.634 29.762 -0.037 0.000 1.393 109 H HN 0.137 nan 8.280 nan 0.000 0.520 110 L N 0.587 121.889 121.223 0.132 0.000 2.056 110 L HA -0.191 4.149 4.340 -0.001 0.000 0.207 110 L C 2.364 179.277 176.870 0.072 0.000 1.078 110 L CA 1.170 56.056 54.840 0.077 0.000 0.749 110 L CB -0.467 41.619 42.059 0.044 0.000 0.901 110 L HN 0.236 nan 8.230 nan 0.000 0.433 111 Q N -0.139 119.691 119.800 0.049 0.000 2.437 111 Q HA -0.084 4.255 4.340 -0.001 0.000 0.210 111 Q C 1.978 178.006 176.000 0.046 0.000 0.972 111 Q CA 1.003 56.823 55.803 0.028 0.000 0.903 111 Q CB -0.224 28.511 28.738 -0.005 0.000 0.967 111 Q HN 0.569 nan 8.270 nan 0.000 0.486 112 G N -0.691 108.174 108.800 0.108 0.000 3.042 112 G HA2 0.281 4.240 3.960 -0.001 0.000 0.212 112 G HA3 0.281 4.240 3.960 -0.001 0.000 0.212 112 G C 0.847 175.848 174.900 0.168 0.000 1.166 112 G CA 0.334 45.513 45.100 0.131 0.000 0.767 112 G HN 0.452 nan 8.290 nan 0.000 0.546 113 G N -1.064 107.825 108.800 0.149 0.000 2.316 113 G HA2 0.159 4.119 3.960 -0.001 0.000 0.203 113 G HA3 0.159 4.119 3.960 -0.001 0.000 0.203 113 G C 0.640 175.609 174.900 0.116 0.000 0.999 113 G CA 0.080 45.255 45.100 0.126 0.000 0.649 113 G HN 1.205 nan 8.290 nan 0.000 0.489 114 A N 0.530 123.424 122.820 0.125 0.000 2.445 114 A HA 0.629 4.949 4.320 -0.001 0.000 0.242 114 A C 1.224 178.807 177.584 -0.001 0.000 1.075 114 A CA 1.221 53.258 52.037 0.001 0.000 0.777 114 A CB 0.318 19.216 19.000 -0.170 0.000 1.013 114 A HN 0.386 nan 8.150 nan 0.000 0.493 115 K N 0.333 120.721 120.400 -0.021 0.000 2.262 115 K HA 0.074 4.394 4.320 -0.001 0.000 0.200 115 K C -0.004 176.591 176.600 -0.009 0.000 1.049 115 K CA 0.980 57.264 56.287 -0.006 0.000 0.979 115 K CB 0.121 32.619 32.500 -0.003 0.000 0.773 115 K HN 0.647 nan 8.250 nan 0.000 0.474 116 K N 0.479 120.852 120.400 -0.045 0.000 2.551 116 K HA 0.382 4.702 4.320 -0.001 0.000 0.269 116 K C -1.554 174.982 176.600 -0.106 0.000 0.949 116 K CA -0.651 55.611 56.287 -0.041 0.000 0.849 116 K CB 3.034 35.523 32.500 -0.017 0.000 1.411 116 K HN -0.263 nan 8.250 nan 0.000 0.432 117 V N 2.692 122.557 119.914 -0.080 0.000 2.735 117 V HA 0.536 4.656 4.120 -0.001 0.000 0.310 117 V C -0.667 175.365 176.094 -0.103 0.000 1.061 117 V CA -0.833 61.395 62.300 -0.121 0.000 0.913 117 V CB 1.898 33.698 31.823 -0.038 0.000 1.005 117 V HN 0.613 nan 8.190 nan 0.000 0.428 118 I N 4.792 125.273 120.570 -0.149 0.000 2.382 118 I HA 0.455 4.625 4.170 -0.001 0.000 0.286 118 I C -0.549 175.515 176.117 -0.089 0.000 1.002 118 I CA -0.340 60.882 61.300 -0.131 0.000 1.135 118 I CB 1.678 39.560 38.000 -0.196 0.000 1.288 118 I HN 0.439 nan 8.210 nan 0.000 0.448 119 I N 5.540 126.095 120.570 -0.026 0.000 2.337 119 I HA 0.066 4.235 4.170 -0.001 0.000 0.291 119 I C 1.183 177.334 176.117 0.057 0.000 1.046 119 I CA -0.212 61.104 61.300 0.027 0.000 1.324 119 I CB 1.220 39.250 38.000 0.050 0.000 1.409 119 I HN 0.614 nan 8.210 nan 0.000 0.494 120 T N 3.273 117.877 114.554 0.083 0.000 3.953 120 T HA 0.544 4.893 4.350 -0.001 0.000 0.236 120 T C 0.123 174.917 174.700 0.156 0.000 0.861 120 T CA -0.246 61.981 62.100 0.213 0.000 0.909 120 T CB -0.519 68.473 68.868 0.207 0.000 1.240 120 T HN 0.760 nan 8.240 nan 0.000 0.683 121 A N 0.856 123.753 122.820 0.127 0.000 2.489 121 A HA 0.668 4.988 4.320 -0.001 0.000 0.293 121 A C -3.237 174.378 177.584 0.051 0.000 1.004 121 A CA -1.602 50.461 52.037 0.044 0.000 0.626 121 A CB 0.152 19.152 19.000 -0.000 0.000 1.345 121 A HN 0.247 nan 8.150 nan 0.000 0.447 122 P HA 0.503 nan 4.420 nan 0.000 0.269 122 P C -0.376 176.938 177.300 0.023 0.000 1.215 122 P CA 0.573 63.688 63.100 0.024 0.000 0.780 122 P CB 1.052 32.760 31.700 0.013 0.000 0.898 123 A N 1.553 124.386 122.820 0.021 0.000 2.587 123 A HA 0.566 4.885 4.320 -0.001 0.000 0.293 123 A C -1.219 176.376 177.584 0.018 0.000 1.087 123 A CA -0.729 51.323 52.037 0.024 0.000 0.692 123 A CB 1.337 20.356 19.000 0.031 0.000 1.291 123 A HN 0.379 nan 8.150 nan 0.000 0.407 124 K N 1.674 122.086 120.400 0.021 0.000 2.211 124 K HA 0.396 4.716 4.320 -0.001 0.000 0.275 124 K C -0.700 175.911 176.600 0.018 0.000 1.024 124 K CA -0.642 55.656 56.287 0.018 0.000 0.887 124 K CB 0.602 33.113 32.500 0.019 0.000 1.084 124 K HN 0.629 nan 8.250 nan 0.000 0.463 125 N N 1.000 119.708 118.700 0.013 0.000 2.758 125 N HA -0.114 4.626 4.740 -0.001 0.000 0.248 125 N C -2.604 172.913 175.510 0.012 0.000 1.076 125 N CA 0.504 53.562 53.050 0.013 0.000 0.696 125 N CB -1.411 37.086 38.487 0.017 0.000 0.979 125 N HN 0.525 nan 8.380 nan 0.000 0.550 126 P HA 0.269 nan 4.420 nan 0.000 0.278 126 P C 0.410 177.700 177.300 -0.017 0.000 1.266 126 P CA -0.356 62.744 63.100 0.000 0.000 0.807 126 P CB 1.047 32.743 31.700 -0.007 0.000 1.094 127 D N -0.275 120.116 120.400 -0.015 0.000 2.218 127 D HA 0.019 4.658 4.640 -0.001 0.000 0.204 127 D C 0.851 177.021 176.300 -0.217 0.000 0.976 127 D CA 1.443 55.425 54.000 -0.029 0.000 0.853 127 D CB 0.274 41.119 40.800 0.074 0.000 0.939 127 D HN 0.348 nan 8.370 nan 0.000 0.481 128 I N -1.367 119.076 120.570 -0.213 0.000 2.739 128 I HA 0.024 4.193 4.170 -0.001 0.000 0.295 128 I C -1.626 174.416 176.117 -0.125 0.000 1.677 128 I CA -0.269 60.878 61.300 -0.255 0.000 0.976 128 I CB 2.133 39.799 38.000 -0.556 0.000 1.430 128 I HN -0.374 nan 8.210 nan 0.000 0.525 129 T N 5.197 119.700 114.554 -0.085 0.000 2.786 129 T HA 0.607 4.957 4.350 -0.001 0.000 0.283 129 T C -0.793 173.878 174.700 -0.048 0.000 0.992 129 T CA -0.357 61.713 62.100 -0.050 0.000 0.954 129 T CB 1.570 70.423 68.868 -0.025 0.000 0.934 129 T HN 0.274 nan 8.240 nan 0.000 0.440 130 V N 3.734 123.612 119.914 -0.061 0.000 2.715 130 V HA 0.671 4.791 4.120 -0.001 0.000 0.310 130 V C -0.469 175.576 176.094 -0.083 0.000 1.054 130 V CA -0.726 61.529 62.300 -0.076 0.000 0.928 130 V CB 2.182 33.934 31.823 -0.119 0.000 1.007 130 V HN 0.655 nan 8.190 nan 0.000 0.437 131 V N 5.092 124.956 119.914 -0.082 0.000 2.488 131 V HA 0.374 4.494 4.120 -0.001 0.000 0.293 131 V C -0.206 175.824 176.094 -0.106 0.000 1.027 131 V CA -0.486 61.766 62.300 -0.079 0.000 0.862 131 V CB 1.740 33.541 31.823 -0.036 0.000 1.008 131 V HN 0.669 nan 8.190 nan 0.000 0.428 132 L N 4.557 125.691 121.223 -0.148 0.000 2.499 132 L HA 0.392 4.732 4.340 -0.001 0.000 0.273 132 L C 1.456 178.253 176.870 -0.120 0.000 1.195 132 L CA 1.391 56.135 54.840 -0.161 0.000 0.882 132 L CB 0.332 42.292 42.059 -0.164 0.000 1.133 132 L HN 1.008 nan 8.230 nan 0.000 0.483 133 G N 2.387 111.150 108.800 -0.062 0.000 2.175 133 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.244 133 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.244 133 G C 0.338 175.324 174.900 0.143 0.000 0.982 133 G CA 0.161 45.273 45.100 0.021 0.000 0.641 133 G HN 0.482 nan 8.290 nan 0.000 0.527 134 V N -0.085 119.859 119.914 0.051 0.000 3.177 134 V HA 0.252 4.371 4.120 -0.001 0.000 0.219 134 V C 1.271 177.381 176.094 0.027 0.000 1.344 134 V CA 1.401 63.730 62.300 0.049 0.000 1.324 134 V CB 0.564 32.403 31.823 0.028 0.000 1.165 134 V HN 0.672 nan 8.190 nan 0.000 0.510 135 N N 0.287 118.988 118.700 0.001 0.000 2.286 135 N HA -0.027 4.713 4.740 -0.001 0.000 0.245 135 N C 1.143 176.655 175.510 0.003 0.000 1.363 135 N CA 0.518 53.575 53.050 0.012 0.000 0.822 135 N CB 0.029 38.525 38.487 0.014 0.000 1.345 135 N HN 0.525 nan 8.380 nan 0.000 0.494 136 E N 1.836 121.996 120.200 -0.068 0.000 2.209 136 E HA -0.248 4.102 4.350 -0.001 0.000 0.196 136 E C 1.048 177.688 176.600 0.066 0.000 0.993 136 E CA 1.293 57.599 56.400 -0.158 0.000 0.819 136 E CB -0.249 29.079 29.700 -0.619 0.000 0.745 136 E HN 0.575 nan 8.360 nan 0.000 0.477 137 E N 1.602 121.863 120.200 0.101 0.000 2.333 137 E HA -0.156 4.194 4.350 -0.001 0.000 0.198 137 E C 1.409 178.115 176.600 0.176 0.000 1.007 137 E CA 0.703 57.213 56.400 0.184 0.000 0.845 137 E CB -0.245 29.534 29.700 0.133 0.000 0.766 137 E HN 0.116 nan 8.360 nan 0.000 0.507 138 K N 0.492 120.989 120.400 0.162 0.000 2.432 138 K HA -0.037 4.282 4.320 -0.001 0.000 0.196 138 K C 0.226 176.995 176.600 0.281 0.000 1.038 138 K CA -0.061 56.327 56.287 0.168 0.000 0.986 138 K CB -0.511 32.064 32.500 0.126 0.000 0.782 138 K HN 0.239 nan 8.250 nan 0.000 0.485 139 Y N 2.303 122.726 120.300 0.205 0.000 2.526 139 Y HA 0.052 4.602 4.550 -0.001 0.000 0.330 139 Y C -0.082 175.914 175.900 0.160 0.000 1.156 139 Y CA -0.762 57.526 58.100 0.313 0.000 1.419 139 Y CB 0.293 38.926 38.460 0.288 0.000 1.250 139 Y HN -0.109 nan 8.280 nan 0.000 0.540 140 N N 8.168 126.453 118.700 -0.693 0.000 2.524 140 N HA 0.313 5.052 4.740 -0.001 0.000 0.261 140 N C -2.417 172.415 175.510 -1.130 0.000 0.998 140 N CA -2.393 50.129 53.050 -0.881 0.000 0.915 140 N CB 1.988 39.997 38.487 -0.797 0.000 1.187 140 N HN 0.350 nan 8.380 nan 0.000 0.507 141 P HA -0.112 nan 4.420 nan 0.000 0.220 141 P C 0.782 177.911 177.300 -0.285 0.000 1.144 141 P CA 1.241 64.008 63.100 -0.556 0.000 0.800 141 P CB 0.475 32.003 31.700 -0.287 0.000 0.772 142 K N -0.745 119.471 120.400 -0.306 0.000 2.361 142 K HA 0.046 4.366 4.320 -0.001 0.000 0.194 142 K C 1.286 177.781 176.600 -0.176 0.000 1.032 142 K CA 0.577 56.750 56.287 -0.190 0.000 1.048 142 K CB 0.344 32.748 32.500 -0.161 0.000 0.842 142 K HN 0.057 nan 8.250 nan 0.000 0.526 143 E N -1.227 118.801 120.200 -0.286 0.000 2.514 143 E HA 0.074 4.424 4.350 -0.001 0.000 0.215 143 E C -0.700 175.898 176.600 -0.003 0.000 0.946 143 E CA -0.042 56.242 56.400 -0.194 0.000 1.038 143 E CB 0.793 30.328 29.700 -0.276 0.000 1.069 143 E HN 0.303 nan 8.360 nan 0.000 0.503 144 H N 0.595 119.651 119.070 -0.024 0.000 2.638 144 H HA 0.322 4.878 4.556 -0.001 0.000 0.303 144 H C 0.188 175.611 175.328 0.157 0.000 1.034 144 H CA -0.643 55.464 56.048 0.098 0.000 1.225 144 H CB 0.778 30.673 29.762 0.220 0.000 1.394 144 H HN -0.024 nan 8.280 nan 0.000 0.477 145 N N 2.557 121.380 118.700 0.206 0.000 2.317 145 N HA 0.118 4.857 4.740 -0.001 0.000 0.199 145 N C -0.084 175.474 175.510 0.080 0.000 1.145 145 N CA 0.384 53.510 53.050 0.126 0.000 0.882 145 N CB 1.744 40.276 38.487 0.075 0.000 1.113 145 N HN 0.481 nan 8.380 nan 0.000 0.486 146 I N 2.078 122.694 120.570 0.076 0.000 2.371 146 I HA 0.336 4.505 4.170 -0.001 0.000 0.282 146 I C -0.885 175.243 176.117 0.018 0.000 1.031 146 I CA -0.550 60.773 61.300 0.037 0.000 1.180 146 I CB 0.874 38.897 38.000 0.038 0.000 1.336 146 I HN -0.254 nan 8.210 nan 0.000 0.467 147 I N 4.748 125.312 120.570 -0.009 0.000 2.377 147 I HA 0.269 4.439 4.170 -0.001 0.000 0.293 147 I C 0.414 176.504 176.117 -0.046 0.000 0.987 147 I CA -0.081 61.193 61.300 -0.044 0.000 1.185 147 I CB 1.892 39.836 38.000 -0.093 0.000 1.341 147 I HN 0.407 nan 8.210 nan 0.000 0.455 148 S N 4.534 120.210 115.700 -0.040 0.000 2.462 148 S HA 0.302 4.772 4.470 -0.001 0.000 0.294 148 S C 0.372 174.958 174.600 -0.022 0.000 1.144 148 S CA -0.604 57.588 58.200 -0.013 0.000 1.088 148 S CB 0.545 63.746 63.200 0.002 0.000 1.009 148 S HN 0.753 nan 8.310 nan 0.000 0.484 149 N N 3.209 121.914 118.700 0.008 0.000 2.295 149 N HA 0.287 5.027 4.740 -0.001 0.000 0.221 149 N C 0.635 176.215 175.510 0.116 0.000 1.129 149 N CA 0.403 53.441 53.050 -0.020 0.000 0.836 149 N CB -0.125 38.272 38.487 -0.150 0.000 1.040 149 N HN 0.903 nan 8.380 nan 0.000 0.494 150 A N 0.408 123.296 122.820 0.112 0.000 6.082 150 A HA -0.246 4.073 4.320 -0.001 0.000 0.269 150 A C 0.276 177.977 177.584 0.194 0.000 2.078 150 A CA 0.820 52.927 52.037 0.117 0.000 0.711 150 A CB -1.851 17.196 19.000 0.078 0.000 1.114 150 A HN 0.596 nan 8.150 nan 0.000 0.371 151 S N -1.710 114.058 115.700 0.114 0.000 2.747 151 S HA 0.522 4.991 4.470 -0.001 0.000 0.300 151 S C 1.422 176.061 174.600 0.064 0.000 1.121 151 S CA 0.175 58.374 58.200 -0.002 0.000 0.995 151 S CB 0.910 64.097 63.200 -0.022 0.000 1.113 151 S HN 2.324 nan 8.310 nan 0.000 0.547 152 C N -0.361 118.898 119.300 -0.069 0.000 2.425 152 C HA 0.008 4.468 4.460 -0.001 0.000 0.277 152 C C 2.527 177.508 174.990 -0.015 0.000 1.280 152 C CA 1.101 60.210 59.018 0.151 0.000 1.744 152 C CB -2.286 25.621 27.740 0.279 0.000 1.989 152 C HN 0.896 nan 8.230 nan 0.000 0.491 153 T N 1.379 115.928 114.554 -0.010 0.000 2.777 153 T HA -0.112 4.238 4.350 -0.001 0.000 0.266 153 T C 1.879 176.460 174.700 -0.198 0.000 1.040 153 T CA 2.274 64.244 62.100 -0.217 0.000 1.141 153 T CB -0.625 68.271 68.868 0.047 0.000 0.868 153 T HN 0.688 nan 8.240 nan 0.000 0.444 154 T N 2.441 116.955 114.554 -0.067 0.000 2.746 154 T HA -0.077 4.273 4.350 -0.001 0.000 0.267 154 T C 1.942 176.616 174.700 -0.043 0.000 1.039 154 T CA 0.790 62.867 62.100 -0.038 0.000 1.142 154 T CB -0.329 68.542 68.868 0.006 0.000 0.866 154 T HN 0.386 nan 8.240 nan 0.000 0.444 155 N N 0.246 118.933 118.700 -0.022 0.000 2.364 155 N HA -0.074 4.665 4.740 -0.001 0.000 0.183 155 N C 1.952 177.424 175.510 -0.063 0.000 1.022 155 N CA 0.682 53.723 53.050 -0.014 0.000 0.883 155 N CB -0.175 38.348 38.487 0.060 0.000 0.965 155 N HN 0.388 nan 8.380 nan 0.000 0.438 156 C N -0.169 119.017 119.300 -0.190 0.000 2.541 156 C HA 0.166 4.626 4.460 -0.001 0.000 0.284 156 C C 2.602 177.543 174.990 -0.082 0.000 1.341 156 C CA -0.236 58.663 59.018 -0.198 0.000 1.732 156 C CB -0.979 26.405 27.740 -0.594 0.000 2.126 156 C HN 0.318 nan 8.230 nan 0.000 0.505 157 L N 2.428 123.585 121.223 -0.110 0.000 1.994 157 L HA 0.115 4.455 4.340 -0.001 0.000 0.208 157 L C 2.649 179.531 176.870 0.019 0.000 1.071 157 L CA 2.770 57.590 54.840 -0.033 0.000 0.745 157 L CB -1.102 40.927 42.059 -0.051 0.000 0.892 157 L HN 0.365 nan 8.230 nan 0.000 0.431 158 A N 0.075 122.900 122.820 0.008 0.000 1.873 158 A HA -0.168 4.151 4.320 -0.001 0.000 0.218 158 A C 0.216 177.835 177.584 0.059 0.000 1.193 158 A CA 2.304 54.357 52.037 0.027 0.000 0.629 158 A CB -2.215 16.793 19.000 0.014 0.000 0.826 158 A HN 0.463 nan 8.150 nan 0.000 0.447 159 P HA -0.111 nan 4.420 nan 0.000 0.216 159 P C 1.494 178.896 177.300 0.169 0.000 1.150 159 P CA 1.418 64.599 63.100 0.135 0.000 0.837 159 P CB -0.227 31.557 31.700 0.140 0.000 0.786 160 C N -1.270 118.157 119.300 0.212 0.000 2.466 160 C HA -0.057 4.402 4.460 -0.001 0.000 0.278 160 C C 2.743 177.885 174.990 0.253 0.000 1.288 160 C CA 0.917 60.152 59.018 0.362 0.000 1.722 160 C CB -1.557 26.401 27.740 0.362 0.000 2.017 160 C HN 0.184 nan 8.230 nan 0.000 0.488 161 V N 0.480 120.483 119.914 0.148 0.000 2.626 161 V HA -0.156 3.964 4.120 -0.001 0.000 0.252 161 V C 2.306 178.429 176.094 0.049 0.000 1.067 161 V CA 2.124 64.487 62.300 0.104 0.000 1.081 161 V CB -0.889 30.975 31.823 0.069 0.000 0.686 161 V HN 0.582 nan 8.190 nan 0.000 0.468 162 K N 0.400 120.816 120.400 0.026 0.000 2.097 162 K HA -0.103 4.217 4.320 -0.001 0.000 0.206 162 K C 2.040 178.578 176.600 -0.103 0.000 1.049 162 K CA 1.867 58.142 56.287 -0.021 0.000 0.933 162 K CB -0.196 32.304 32.500 0.000 0.000 0.717 162 K HN 0.467 nan 8.250 nan 0.000 0.442 163 V N 1.731 121.539 119.914 -0.175 0.000 2.307 163 V HA -0.245 3.874 4.120 -0.001 0.000 0.245 163 V C 2.321 178.223 176.094 -0.320 0.000 1.045 163 V CA 1.569 63.625 62.300 -0.406 0.000 1.024 163 V CB -0.348 30.911 31.823 -0.940 0.000 0.651 163 V HN 0.317 nan 8.190 nan 0.000 0.449 164 L N 0.239 121.394 121.223 -0.112 0.000 2.141 164 L HA -0.162 4.178 4.340 -0.001 0.000 0.209 164 L C 2.392 179.297 176.870 0.058 0.000 1.094 164 L CA 1.750 56.647 54.840 0.095 0.000 0.763 164 L CB -0.647 41.565 42.059 0.255 0.000 0.908 164 L HN 0.420 nan 8.230 nan 0.000 0.437 165 N N 0.300 119.002 118.700 0.004 0.000 2.171 165 N HA -0.174 4.566 4.740 -0.001 0.000 0.184 165 N C 1.725 177.197 175.510 -0.063 0.000 1.021 165 N CA 1.234 54.285 53.050 0.001 0.000 0.854 165 N CB 0.112 38.601 38.487 0.003 0.000 0.994 165 N HN 0.284 nan 8.380 nan 0.000 0.426 166 E N -0.647 119.477 120.200 -0.126 0.000 2.204 166 E HA -0.045 4.304 4.350 -0.001 0.000 0.194 166 E C 1.554 178.007 176.600 -0.245 0.000 0.989 166 E CA 0.918 57.221 56.400 -0.162 0.000 0.824 166 E CB -0.030 29.563 29.700 -0.178 0.000 0.756 166 E HN 0.482 nan 8.360 nan 0.000 0.477 167 A N 0.048 122.635 122.820 -0.389 0.000 1.956 167 A HA 0.055 4.374 4.320 -0.001 0.000 0.212 167 A C 1.323 178.427 177.584 -0.800 0.000 1.188 167 A CA 0.648 52.248 52.037 -0.727 0.000 0.675 167 A CB 0.078 18.387 19.000 -1.152 0.000 0.845 167 A HN 0.179 nan 8.150 nan 0.000 0.455 168 F N -1.297 118.639 119.950 -0.023 0.000 2.831 168 F HA 0.453 4.980 4.527 -0.001 0.000 0.334 168 F C 1.102 176.904 175.800 0.003 0.000 1.071 168 F CA -0.170 57.829 58.000 -0.001 0.000 1.172 168 F CB 0.142 39.153 39.000 0.018 0.000 1.054 168 F HN 0.304 nan 8.300 nan 0.000 0.572 169 G N 2.033 110.910 108.800 0.128 0.000 3.429 169 G HA2 -0.076 3.883 3.960 -0.001 0.000 0.605 169 G HA3 -0.076 3.883 3.960 -0.001 0.000 0.605 169 G C -0.814 174.149 174.900 0.105 0.000 0.973 169 G CA -0.666 44.486 45.100 0.086 0.000 0.774 169 G HN 0.090 nan 8.290 nan 0.000 0.422 170 V N 3.413 123.378 119.914 0.084 0.000 2.455 170 V HA 0.238 4.358 4.120 -0.001 0.000 0.273 170 V C 1.356 177.488 176.094 0.063 0.000 1.045 170 V CA 0.491 62.840 62.300 0.083 0.000 0.976 170 V CB 1.341 33.210 31.823 0.076 0.000 0.993 170 V HN 0.886 nan 8.190 nan 0.000 0.475 171 E N 4.013 124.251 120.200 0.063 0.000 2.166 171 E HA 0.108 4.457 4.350 -0.001 0.000 0.192 171 E C 0.215 176.846 176.600 0.052 0.000 0.967 171 E CA 0.452 56.883 56.400 0.051 0.000 0.840 171 E CB 0.391 30.119 29.700 0.047 0.000 0.795 171 E HN 0.816 nan 8.360 nan 0.000 0.470 172 K N -1.283 119.154 120.400 0.061 0.000 2.736 172 K HA 0.582 4.902 4.320 -0.001 0.000 0.290 172 K C -0.742 175.907 176.600 0.083 0.000 1.033 172 K CA -0.819 55.508 56.287 0.067 0.000 0.852 172 K CB 1.308 33.846 32.500 0.064 0.000 1.494 172 K HN 0.056 nan 8.250 nan 0.000 0.378 173 G N -0.172 108.688 108.800 0.100 0.000 2.495 173 G HA2 0.487 4.447 3.960 -0.001 0.000 0.294 173 G HA3 0.487 4.447 3.960 -0.001 0.000 0.294 173 G C -2.578 172.432 174.900 0.184 0.000 1.397 173 G CA -0.709 44.468 45.100 0.128 0.000 0.790 173 G HN 0.513 nan 8.290 nan 0.000 0.486 174 Y N 0.157 120.485 120.300 0.047 0.000 2.512 174 Y HA 0.795 5.345 4.550 -0.001 0.000 0.348 174 Y C -0.361 175.567 175.900 0.047 0.000 0.990 174 Y CA -1.122 57.005 58.100 0.045 0.000 1.033 174 Y CB 2.442 40.930 38.460 0.046 0.000 1.259 174 Y HN 0.632 nan 8.280 nan 0.000 0.461 175 M N 6.156 125.479 119.600 -0.462 0.000 2.326 175 M HA 0.663 5.143 4.480 -0.001 0.000 0.306 175 M C -2.296 173.865 176.300 -0.232 0.000 1.054 175 M CA -0.808 54.360 55.300 -0.221 0.000 0.922 175 M CB 1.483 33.982 32.600 -0.167 0.000 1.632 175 M HN 0.491 nan 8.290 nan 0.000 0.436 176 V N 3.201 123.112 119.914 -0.005 0.000 2.487 176 V HA 0.486 4.606 4.120 -0.001 0.000 0.298 176 V C -0.273 175.851 176.094 0.050 0.000 1.028 176 V CA -0.530 61.805 62.300 0.057 0.000 0.860 176 V CB 1.883 33.794 31.823 0.146 0.000 0.991 176 V HN 0.904 nan 8.190 nan 0.000 0.427 177 T N 4.633 119.228 114.554 0.068 0.000 2.786 177 T HA 0.531 4.880 4.350 -0.001 0.000 0.283 177 T C -0.686 174.081 174.700 0.111 0.000 0.992 177 T CA -0.331 61.837 62.100 0.113 0.000 0.954 177 T CB 1.123 70.121 68.868 0.217 0.000 0.934 177 T HN 0.355 nan 8.240 nan 0.000 0.440 178 V N 6.932 126.880 119.914 0.057 0.000 2.372 178 V HA 0.312 4.431 4.120 -0.001 0.000 0.261 178 V C 0.084 176.207 176.094 0.047 0.000 1.055 178 V CA -0.465 61.861 62.300 0.043 0.000 0.930 178 V CB -0.128 31.688 31.823 -0.013 0.000 1.031 178 V HN 0.912 nan 8.190 nan 0.000 0.479 179 H N 3.335 122.399 119.070 -0.011 0.000 2.524 179 H HA 0.728 5.284 4.556 -0.001 0.000 0.353 179 H C 0.302 175.602 175.328 -0.046 0.000 1.136 179 H CA -0.259 55.764 56.048 -0.042 0.000 1.193 179 H CB 1.551 31.321 29.762 0.014 0.000 1.558 179 H HN 0.789 nan 8.280 nan 0.000 0.515 180 A N 3.172 125.991 122.820 -0.002 0.000 2.448 180 A HA 0.159 4.478 4.320 -0.001 0.000 0.239 180 A C -0.744 176.934 177.584 0.156 0.000 1.080 180 A CA -0.224 51.784 52.037 -0.048 0.000 0.779 180 A CB -0.262 18.603 19.000 -0.225 0.000 1.026 180 A HN 0.700 nan 8.150 nan 0.000 0.499 181 Y N -0.025 120.344 120.300 0.115 0.000 2.326 181 Y HA 0.565 5.116 4.550 0.001 0.000 0.333 181 Y C 0.635 176.584 175.900 0.082 0.000 1.240 181 Y CA -0.465 57.682 58.100 0.079 0.000 1.365 181 Y CB -0.067 38.414 38.460 0.035 0.000 1.289 181 Y HN 0.738 nan 8.280 nan 0.000 0.548 182 T N -1.850 112.881 114.554 0.296 0.000 2.864 182 T HA 0.310 4.659 4.350 -0.001 0.000 0.289 182 T C 0.217 175.013 174.700 0.160 0.000 1.082 182 T CA -1.117 61.105 62.100 0.202 0.000 1.009 182 T CB 1.172 70.108 68.868 0.112 0.000 1.234 182 T HN 0.596 nan 8.240 nan 0.000 0.526 183 N N 0.917 119.688 118.700 0.118 0.000 2.609 183 N HA -0.020 4.719 4.740 -0.001 0.000 0.190 183 N C 0.785 176.335 175.510 0.066 0.000 1.157 183 N CA 0.935 54.035 53.050 0.083 0.000 0.918 183 N CB -0.364 38.165 38.487 0.071 0.000 0.978 183 N HN 0.831 nan 8.380 nan 0.000 0.448 184 D N -1.736 118.705 120.400 0.069 0.000 2.339 184 D HA 0.006 4.646 4.640 -0.001 0.000 0.217 184 D C 0.508 176.879 176.300 0.118 0.000 1.050 184 D CA 0.179 54.236 54.000 0.096 0.000 0.856 184 D CB 0.265 41.113 40.800 0.080 0.000 0.922 184 D HN 0.138 nan 8.370 nan 0.000 0.518 185 Q N -0.162 119.667 119.800 0.048 0.000 2.286 185 Q HA 0.499 4.838 4.340 -0.001 0.000 0.250 185 Q C -0.205 175.791 176.000 -0.007 0.000 1.021 185 Q CA -1.114 54.674 55.803 -0.024 0.000 0.930 185 Q CB 1.282 29.999 28.738 -0.036 0.000 1.266 185 Q HN -0.033 nan 8.270 nan 0.000 0.491 186 R N 0.788 121.259 120.500 -0.048 0.000 2.664 186 R HA 0.237 4.577 4.340 -0.001 0.000 0.286 186 R C 0.547 176.794 176.300 -0.088 0.000 0.967 186 R CA -0.556 55.522 56.100 -0.037 0.000 0.933 186 R CB 1.045 31.337 30.300 -0.014 0.000 1.146 186 R HN 0.539 nan 8.270 nan 0.000 0.468 187 L N 1.464 122.638 121.223 -0.082 0.000 2.056 187 L HA 0.133 4.473 4.340 -0.001 0.000 0.207 187 L C 0.170 176.987 176.870 -0.088 0.000 1.078 187 L CA 1.937 56.710 54.840 -0.111 0.000 0.749 187 L CB 0.088 42.100 42.059 -0.078 0.000 0.901 187 L HN 0.424 nan 8.230 nan 0.000 0.433 188 L N -0.402 120.788 121.223 -0.055 0.000 2.409 188 L HA 0.321 4.661 4.340 -0.001 0.000 0.262 188 L C -0.891 175.964 176.870 -0.026 0.000 0.992 188 L CA -1.297 53.519 54.840 -0.040 0.000 0.817 188 L CB 1.614 43.656 42.059 -0.029 0.000 1.350 188 L HN -0.167 nan 8.230 nan 0.000 0.411 189 D N 3.576 123.965 120.400 -0.019 0.000 3.061 189 D HA 0.073 4.713 4.640 -0.001 0.000 0.226 189 D C -0.522 175.779 176.300 0.002 0.000 1.168 189 D CA 1.236 55.233 54.000 -0.005 0.000 0.822 189 D CB 0.126 40.928 40.800 0.003 0.000 1.152 189 D HN 0.215 nan 8.370 nan 0.000 0.555 190 L N 3.235 124.463 121.223 0.009 0.000 2.415 190 L HA 0.390 4.730 4.340 -0.001 0.000 0.256 190 L C -2.338 174.550 176.870 0.030 0.000 1.010 190 L CA -2.269 52.580 54.840 0.016 0.000 0.826 190 L CB 2.474 44.541 42.059 0.014 0.000 1.405 190 L HN 0.049 nan 8.230 nan 0.000 0.410 191 P HA 0.069 nan 4.420 nan 0.000 0.265 191 P C -1.367 175.952 177.300 0.033 0.000 1.193 191 P CA 0.466 63.567 63.100 0.001 0.000 0.765 191 P CB 0.201 31.888 31.700 -0.023 0.000 0.823 192 H N 1.655 120.651 119.070 -0.123 0.000 3.123 192 H HA 0.127 4.682 4.556 -0.001 0.000 0.346 192 H C 0.542 175.743 175.328 -0.213 0.000 1.138 192 H CA -0.502 55.468 56.048 -0.130 0.000 1.273 192 H CB 1.453 31.157 29.762 -0.096 0.000 1.926 192 H HN 0.218 nan 8.280 nan 0.000 0.524 193 K N 1.054 121.331 120.400 -0.206 0.000 2.089 193 K HA -0.155 4.165 4.320 -0.001 0.000 0.210 193 K C 0.450 176.992 176.600 -0.097 0.000 1.048 193 K CA 1.662 57.855 56.287 -0.156 0.000 0.926 193 K CB 0.073 32.483 32.500 -0.150 0.000 0.714 193 K HN 0.335 nan 8.250 nan 0.000 0.448 194 D N -0.311 120.251 120.400 0.271 0.000 2.316 194 D HA 0.012 4.652 4.640 -0.001 0.000 0.245 194 D C 0.413 176.690 176.300 -0.037 0.000 1.171 194 D CA -0.238 53.810 54.000 0.080 0.000 0.856 194 D CB 0.502 41.342 40.800 0.067 0.000 1.090 194 D HN -0.084 nan 8.370 nan 0.000 0.476 195 F N 2.732 122.704 119.950 0.037 0.000 2.236 195 F HA -0.137 4.389 4.527 -0.002 0.000 0.302 195 F C 2.362 178.145 175.800 -0.028 0.000 1.073 195 F CA 1.063 59.069 58.000 0.011 0.000 1.336 195 F CB 0.017 39.024 39.000 0.012 0.000 1.040 195 F HN 0.356 nan 8.300 nan 0.000 0.507 196 R N -0.491 120.077 120.500 0.112 0.000 2.128 196 R HA 0.109 4.449 4.340 -0.001 0.000 0.211 196 R C 1.955 178.205 176.300 -0.083 0.000 1.067 196 R CA 0.282 56.398 56.100 0.026 0.000 1.010 196 R CB -0.285 30.033 30.300 0.031 0.000 0.922 196 R HN 0.185 nan 8.270 nan 0.000 0.457 197 R N 0.853 121.223 120.500 -0.217 0.000 2.339 197 R HA 0.070 4.410 4.340 -0.001 0.000 0.199 197 R C 1.701 177.722 176.300 -0.465 0.000 1.018 197 R CA 0.642 56.502 56.100 -0.401 0.000 1.036 197 R CB 0.043 29.956 30.300 -0.646 0.000 0.899 197 R HN 0.165 nan 8.270 nan 0.000 0.473 198 A N 0.921 123.575 122.820 -0.277 0.000 2.072 198 A HA 0.020 4.340 4.320 -0.001 0.000 0.216 198 A C 0.663 178.216 177.584 -0.052 0.000 1.156 198 A CA 0.356 52.336 52.037 -0.096 0.000 0.701 198 A CB 0.167 19.167 19.000 -0.000 0.000 0.816 198 A HN 0.009 nan 8.150 nan 0.000 0.458 199 R N 0.121 120.587 120.500 -0.056 0.000 2.490 199 R HA 0.454 4.794 4.340 -0.001 0.000 0.278 199 R C 0.270 176.538 176.300 -0.052 0.000 1.069 199 R CA 0.173 56.253 56.100 -0.034 0.000 1.080 199 R CB -0.097 30.195 30.300 -0.015 0.000 1.030 199 R HN 0.230 nan 8.270 nan 0.000 0.491 200 A N 2.166 124.958 122.820 -0.047 0.000 2.547 200 A HA 0.058 4.378 4.320 -0.001 0.000 0.269 200 A C 1.448 178.978 177.584 -0.089 0.000 1.041 200 A CA 0.871 52.867 52.037 -0.069 0.000 0.855 200 A CB -0.308 18.661 19.000 -0.051 0.000 0.934 200 A HN 0.860 nan 8.150 nan 0.000 0.521 201 A N 3.269 125.999 122.820 -0.150 0.000 1.969 201 A HA 0.183 4.503 4.320 -0.001 0.000 0.218 201 A C 2.172 179.630 177.584 -0.210 0.000 1.169 201 A CA 1.794 53.719 52.037 -0.187 0.000 0.635 201 A CB -0.427 18.394 19.000 -0.298 0.000 0.810 201 A HN 1.778 nan 8.150 nan 0.000 0.445 202 A N -0.342 122.303 122.820 -0.291 0.000 2.238 202 A HA 0.352 4.672 4.320 -0.001 0.000 0.208 202 A C 1.410 178.987 177.584 -0.010 0.000 1.177 202 A CA 0.920 52.868 52.037 -0.148 0.000 0.804 202 A CB -0.626 18.265 19.000 -0.182 0.000 0.823 202 A HN 1.002 nan 8.150 nan 0.000 0.482 203 I N -5.148 115.409 120.570 -0.021 0.000 3.994 203 I HA 0.429 4.599 4.170 -0.001 0.000 0.323 203 I C -0.523 175.599 176.117 0.010 0.000 1.501 203 I CA -0.565 60.737 61.300 0.003 0.000 1.112 203 I CB -0.123 37.872 38.000 -0.009 0.000 1.254 203 I HN 0.017 nan 8.210 nan 0.000 0.495 204 N N 0.989 119.699 118.700 0.016 0.000 2.357 204 N HA 0.613 5.353 4.740 -0.001 0.000 0.284 204 N C -1.262 174.272 175.510 0.039 0.000 1.236 204 N CA -0.660 52.402 53.050 0.020 0.000 0.774 204 N CB 2.884 41.374 38.487 0.006 0.000 1.534 204 N HN 0.067 nan 8.380 nan 0.000 0.478 205 I N 1.888 122.479 120.570 0.034 0.000 2.304 205 I HA 0.280 4.449 4.170 -0.001 0.000 0.291 205 I C -0.760 175.377 176.117 0.033 0.000 1.018 205 I CA -0.668 60.656 61.300 0.041 0.000 1.260 205 I CB 1.003 39.023 38.000 0.034 0.000 1.390 205 I HN 0.136 nan 8.210 nan 0.000 0.475 206 V N 8.892 128.828 119.914 0.037 0.000 2.313 206 V HA 0.309 4.429 4.120 -0.001 0.000 0.278 206 V C -2.302 173.807 176.094 0.024 0.000 1.017 206 V CA -1.834 60.479 62.300 0.022 0.000 0.823 206 V CB 1.250 33.077 31.823 0.007 0.000 1.010 206 V HN 0.553 nan 8.190 nan 0.000 0.443 207 P HA 0.430 nan 4.420 nan 0.000 0.275 207 P C -0.249 177.066 177.300 0.024 0.000 1.227 207 P CA 0.222 63.342 63.100 0.033 0.000 0.781 207 P CB 1.004 32.726 31.700 0.037 0.000 0.906 208 T N 0.218 114.786 114.554 0.024 0.000 2.786 208 T HA 0.473 4.823 4.350 -0.001 0.000 0.316 208 T C -0.855 173.856 174.700 0.019 0.000 1.503 208 T CA -0.512 61.596 62.100 0.014 0.000 1.019 208 T CB 0.578 69.437 68.868 -0.015 0.000 1.415 208 T HN 0.417 nan 8.240 nan 0.000 0.496 209 T N 0.425 114.991 114.554 0.019 0.000 2.868 209 T HA 0.619 4.969 4.350 -0.001 0.000 0.292 209 T C 0.118 174.818 174.700 -0.000 0.000 1.028 209 T CA -0.424 61.688 62.100 0.019 0.000 1.059 209 T CB 1.266 70.150 68.868 0.027 0.000 0.991 209 T HN 0.733 nan 8.240 nan 0.000 0.531 210 T N -0.533 114.018 114.554 -0.005 0.000 2.956 210 T HA 0.596 4.946 4.350 -0.001 0.000 0.312 210 T C 0.889 175.580 174.700 -0.015 0.000 1.151 210 T CA -0.157 61.934 62.100 -0.015 0.000 1.024 210 T CB 1.254 70.113 68.868 -0.015 0.000 1.140 210 T HN 0.888 nan 8.240 nan 0.000 0.473 211 G N 1.311 110.104 108.800 -0.012 0.000 3.126 211 G HA2 0.414 4.374 3.960 -0.001 0.000 0.224 211 G HA3 0.414 4.374 3.960 -0.001 0.000 0.224 211 G C 1.531 176.422 174.900 -0.015 0.000 1.142 211 G CA 0.692 45.786 45.100 -0.009 0.000 0.759 211 G HN 0.988 nan 8.290 nan 0.000 0.550 212 A N 1.573 124.381 122.820 -0.020 0.000 1.869 212 A HA 0.031 4.351 4.320 -0.001 0.000 0.218 212 A C 2.766 180.331 177.584 -0.031 0.000 1.203 212 A CA 2.685 54.708 52.037 -0.024 0.000 0.638 212 A CB -0.893 18.090 19.000 -0.028 0.000 0.831 212 A HN 0.782 nan 8.150 nan 0.000 0.450 213 A N -0.933 121.856 122.820 -0.052 0.000 1.854 213 A HA -0.100 4.220 4.320 -0.001 0.000 0.214 213 A C 2.167 179.732 177.584 -0.031 0.000 1.192 213 A CA 1.901 53.904 52.037 -0.057 0.000 0.611 213 A CB -0.499 18.430 19.000 -0.118 0.000 0.832 213 A HN 0.546 nan 8.150 nan 0.000 0.442 214 K N -0.329 120.055 120.400 -0.026 0.000 2.103 214 K HA -0.091 4.229 4.320 -0.001 0.000 0.207 214 K C 1.558 178.159 176.600 0.001 0.000 1.048 214 K CA 1.315 57.600 56.287 -0.004 0.000 0.930 214 K CB -0.231 32.270 32.500 0.003 0.000 0.716 214 K HN 0.385 nan 8.250 nan 0.000 0.444 215 A N 0.538 123.357 122.820 -0.002 0.000 2.379 215 A HA 0.094 4.413 4.320 -0.001 0.000 0.236 215 A C 1.465 179.050 177.584 0.002 0.000 1.272 215 A CA -0.176 51.862 52.037 0.002 0.000 0.886 215 A CB -0.214 18.787 19.000 0.003 0.000 0.962 215 A HN 0.358 nan 8.150 nan 0.000 0.504 216 I N 0.619 121.189 120.570 -0.000 0.000 2.315 216 I HA -0.202 3.968 4.170 -0.001 0.000 0.251 216 I C 2.202 178.323 176.117 0.006 0.000 1.125 216 I CA 1.532 62.833 61.300 0.002 0.000 1.392 216 I CB -0.435 37.566 38.000 0.002 0.000 1.065 216 I HN 0.282 nan 8.210 nan 0.000 0.424 217 G N -0.387 108.418 108.800 0.008 0.000 2.516 217 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.221 217 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.221 217 G C 1.468 176.373 174.900 0.008 0.000 1.107 217 G CA 0.863 45.969 45.100 0.010 0.000 0.747 217 G HN 0.563 nan 8.290 nan 0.000 0.567 218 E N -0.349 119.854 120.200 0.005 0.000 2.208 218 E HA -0.032 4.317 4.350 -0.001 0.000 0.193 218 E C 2.549 179.149 176.600 0.001 0.000 0.988 218 E CA 1.193 57.594 56.400 0.002 0.000 0.828 218 E CB 0.071 29.770 29.700 -0.001 0.000 0.763 218 E HN 0.550 nan 8.360 nan 0.000 0.478 219 V N -2.200 117.716 119.914 0.003 0.000 3.570 219 V HA 0.260 4.379 4.120 -0.001 0.000 0.257 219 V C 0.903 177.003 176.094 0.009 0.000 1.272 219 V CA 0.014 62.316 62.300 0.004 0.000 1.079 219 V CB 0.242 32.066 31.823 0.000 0.000 0.829 219 V HN 0.022 nan 8.190 nan 0.000 0.454 220 I N 1.054 121.630 120.570 0.010 0.000 2.796 220 I HA 0.345 4.514 4.170 -0.001 0.000 0.277 220 I C -2.100 174.024 176.117 0.012 0.000 1.331 220 I CA -1.512 59.795 61.300 0.012 0.000 0.983 220 I CB 1.927 39.934 38.000 0.013 0.000 1.410 220 I HN -0.013 nan 8.210 nan 0.000 0.561 221 P HA -0.257 nan 4.420 nan 0.000 0.218 221 P C 1.329 178.637 177.300 0.014 0.000 1.154 221 P CA 1.646 64.754 63.100 0.013 0.000 0.872 221 P CB 0.139 31.848 31.700 0.014 0.000 0.790 222 E N -0.494 119.714 120.200 0.013 0.000 2.338 222 E HA -0.104 4.246 4.350 -0.001 0.000 0.197 222 E C 1.463 178.074 176.600 0.017 0.000 1.007 222 E CA 0.751 57.160 56.400 0.014 0.000 0.849 222 E CB -0.883 28.824 29.700 0.012 0.000 0.774 222 E HN 0.278 nan 8.360 nan 0.000 0.506 223 L N 0.990 122.224 121.223 0.018 0.000 2.592 223 L HA 0.152 4.491 4.340 -0.001 0.000 0.227 223 L C 1.124 178.006 176.870 0.021 0.000 1.127 223 L CA -0.260 54.593 54.840 0.022 0.000 0.884 223 L CB -0.141 41.932 42.059 0.022 0.000 1.065 223 L HN 0.059 nan 8.230 nan 0.000 0.457 224 K N 1.177 121.588 120.400 0.018 0.000 2.484 224 K HA 0.063 4.383 4.320 -0.001 0.000 0.280 224 K C 1.183 177.796 176.600 0.022 0.000 1.013 224 K CA 0.974 57.272 56.287 0.018 0.000 1.029 224 K CB 0.338 32.848 32.500 0.016 0.000 0.902 224 K HN 0.232 nan 8.250 nan 0.000 0.481 225 G N 3.667 112.481 108.800 0.023 0.000 2.189 225 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.267 225 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.267 225 G C 0.646 175.566 174.900 0.035 0.000 0.975 225 G CA 0.553 45.670 45.100 0.028 0.000 0.644 225 G HN 0.696 nan 8.290 nan 0.000 0.537 226 K N -0.714 119.707 120.400 0.035 0.000 2.354 226 K HA 0.378 4.697 4.320 -0.001 0.000 0.194 226 K C 1.049 177.680 176.600 0.052 0.000 1.045 226 K CA 0.369 56.681 56.287 0.043 0.000 1.026 226 K CB 0.602 33.126 32.500 0.040 0.000 0.866 226 K HN 0.475 nan 8.250 nan 0.000 0.530 227 L N 0.897 122.144 121.223 0.040 0.000 2.354 227 L HA 0.424 4.764 4.340 -0.001 0.000 0.269 227 L C -0.576 176.303 176.870 0.015 0.000 1.005 227 L CA -0.829 54.029 54.840 0.031 0.000 0.819 227 L CB 1.910 43.972 42.059 0.004 0.000 1.311 227 L HN -0.165 nan 8.230 nan 0.000 0.423 228 D N 0.177 120.575 120.400 -0.004 0.000 2.523 228 D HA 0.809 5.448 4.640 -0.001 0.000 0.236 228 D C -0.671 175.338 176.300 -0.486 0.000 1.094 228 D CA -0.111 53.857 54.000 -0.053 0.000 0.942 228 D CB 2.919 43.850 40.800 0.220 0.000 1.447 228 D HN 0.693 nan 8.370 nan 0.000 0.479 229 G N -0.940 107.546 108.800 -0.523 0.000 2.608 229 G HA2 0.549 4.508 3.960 -0.001 0.000 0.291 229 G HA3 0.549 4.508 3.960 -0.001 0.000 0.291 229 G C -1.411 173.293 174.900 -0.327 0.000 1.425 229 G CA -0.290 44.365 45.100 -0.741 0.000 0.787 229 G HN 0.423 nan 8.290 nan 0.000 0.484 230 T N -1.743 112.691 114.554 -0.199 0.000 2.792 230 T HA 0.784 5.134 4.350 -0.001 0.000 0.303 230 T C -1.258 173.453 174.700 0.018 0.000 1.310 230 T CA 0.469 62.568 62.100 -0.002 0.000 1.007 230 T CB 1.532 70.481 68.868 0.136 0.000 1.335 230 T HN 1.855 nan 8.240 nan 0.000 0.504 231 A N 2.064 124.907 122.820 0.039 0.000 2.401 231 A HA 0.908 5.228 4.320 -0.001 0.000 0.310 231 A C -1.047 176.571 177.584 0.057 0.000 1.075 231 A CA -0.772 51.295 52.037 0.050 0.000 0.746 231 A CB 1.328 20.340 19.000 0.020 0.000 1.277 231 A HN 0.586 nan 8.150 nan 0.000 0.425 232 R N 2.209 122.753 120.500 0.073 0.000 2.412 232 R HA 0.317 4.656 4.340 -0.001 0.000 0.304 232 R C -0.940 175.410 176.300 0.083 0.000 1.066 232 R CA -0.658 55.482 56.100 0.067 0.000 0.923 232 R CB 1.034 31.372 30.300 0.063 0.000 1.156 232 R HN 0.654 nan 8.270 nan 0.000 0.513 233 R N 1.531 122.075 120.500 0.072 0.000 2.438 233 R HA 0.308 4.648 4.340 -0.001 0.000 0.287 233 R C 0.536 176.901 176.300 0.108 0.000 1.077 233 R CA -0.304 55.857 56.100 0.102 0.000 1.034 233 R CB 0.849 31.196 30.300 0.080 0.000 0.993 233 R HN 0.435 nan 8.270 nan 0.000 0.459 234 V N 0.079 120.070 119.914 0.128 0.000 3.102 234 V HA 0.548 4.668 4.120 -0.001 0.000 0.312 234 V C -2.530 173.674 176.094 0.183 0.000 1.135 234 V CA -2.833 59.539 62.300 0.120 0.000 1.022 234 V CB 2.433 34.301 31.823 0.075 0.000 1.056 234 V HN 0.447 nan 8.190 nan 0.000 0.436 235 P HA 0.330 nan 4.420 nan 0.000 0.244 235 P C -0.783 176.596 177.300 0.131 0.000 1.723 235 P CA 0.488 63.767 63.100 0.299 0.000 1.110 235 P CB 0.076 31.892 31.700 0.193 0.000 1.972 236 V N 4.558 124.396 119.914 -0.127 0.000 2.733 236 V HA 0.269 4.389 4.120 -0.001 0.000 0.306 236 V C -1.650 173.989 176.094 -0.758 0.000 1.084 236 V CA -2.016 60.126 62.300 -0.264 0.000 0.905 236 V CB 2.954 34.689 31.823 -0.146 0.000 1.010 236 V HN 0.174 nan 8.190 nan 0.000 0.424 237 P HA 0.030 nan 4.420 nan 0.000 0.226 237 P C -0.070 176.989 177.300 -0.402 0.000 1.153 237 P CA 1.044 63.746 63.100 -0.663 0.000 0.777 237 P CB 0.611 32.180 31.700 -0.218 0.000 0.794 238 D N -2.297 117.922 120.400 -0.302 0.000 2.720 238 D HA 0.481 5.120 4.640 -0.001 0.000 0.239 238 D C -1.331 174.863 176.300 -0.177 0.000 1.218 238 D CA 0.412 54.302 54.000 -0.184 0.000 0.748 238 D CB 1.054 41.784 40.800 -0.117 0.000 1.387 238 D HN 0.130 nan 8.370 nan 0.000 0.438 239 G N 0.910 109.602 108.800 -0.180 0.000 3.367 239 G HA2 0.433 4.393 3.960 -0.001 0.000 0.686 239 G HA3 0.433 4.393 3.960 -0.001 0.000 0.686 239 G C -0.848 173.886 174.900 -0.276 0.000 1.146 239 G CA -0.166 44.830 45.100 -0.173 0.000 0.913 239 G HN 0.591 nan 8.290 nan 0.000 0.554 240 S N 0.049 115.487 115.700 -0.436 0.000 2.651 240 S HA 0.893 5.363 4.470 -0.001 0.000 0.279 240 S C -0.929 173.436 174.600 -0.393 0.000 1.148 240 S CA -0.740 57.083 58.200 -0.629 0.000 0.837 240 S CB 2.204 64.564 63.200 -1.400 0.000 1.138 240 S HN 1.818 nan 8.310 nan 0.000 0.478 241 L N 1.996 123.067 121.223 -0.253 0.000 2.493 241 L HA 0.703 5.042 4.340 -0.001 0.000 0.265 241 L C -1.490 175.374 176.870 -0.009 0.000 0.954 241 L CA -0.557 54.165 54.840 -0.196 0.000 0.844 241 L CB 1.398 43.073 42.059 -0.640 0.000 1.302 241 L HN 0.801 nan 8.230 nan 0.000 0.405 242 I N 0.055 120.660 120.570 0.058 0.000 2.437 242 I HA 0.613 4.782 4.170 -0.001 0.000 0.298 242 I C -1.084 174.976 176.117 -0.095 0.000 0.984 242 I CA -0.328 60.992 61.300 0.032 0.000 1.214 242 I CB 1.777 39.798 38.000 0.035 0.000 1.365 242 I HN 0.500 nan 8.210 nan 0.000 0.469 243 D N 6.101 126.466 120.400 -0.057 0.000 2.481 243 D HA 0.430 5.070 4.640 -0.001 0.000 0.246 243 D C -1.469 174.778 176.300 -0.088 0.000 1.109 243 D CA -0.207 53.754 54.000 -0.065 0.000 0.845 243 D CB 2.772 43.648 40.800 0.128 0.000 1.160 243 D HN 0.418 nan 8.370 nan 0.000 0.534 244 L N 2.233 123.261 121.223 -0.325 0.000 2.356 244 L HA 0.452 4.792 4.340 -0.001 0.000 0.277 244 L C -0.824 175.908 176.870 -0.230 0.000 0.996 244 L CA -0.039 54.690 54.840 -0.185 0.000 0.822 244 L CB 2.032 44.032 42.059 -0.098 0.000 1.256 244 L HN 0.109 nan 8.230 nan 0.000 0.413 245 T N 5.157 119.750 114.554 0.065 0.000 2.792 245 T HA 0.703 5.052 4.350 -0.001 0.000 0.280 245 T C -0.750 174.028 174.700 0.131 0.000 0.990 245 T CA -0.369 61.841 62.100 0.183 0.000 0.960 245 T CB 1.275 70.322 68.868 0.299 0.000 0.939 245 T HN 0.606 nan 8.240 nan 0.000 0.439 246 V N 0.946 120.925 119.914 0.108 0.000 2.962 246 V HA 0.859 4.978 4.120 -0.001 0.000 0.313 246 V C -0.673 175.469 176.094 0.081 0.000 1.099 246 V CA -0.998 61.361 62.300 0.097 0.000 0.971 246 V CB 1.900 33.783 31.823 0.100 0.000 1.028 246 V HN 0.546 nan 8.190 nan 0.000 0.430 247 V N 4.153 124.110 119.914 0.072 0.000 2.394 247 V HA 0.656 4.776 4.120 -0.001 0.000 0.282 247 V C 0.303 176.432 176.094 0.059 0.000 1.031 247 V CA -0.082 62.250 62.300 0.053 0.000 0.881 247 V CB 1.355 33.207 31.823 0.048 0.000 0.982 247 V HN 1.098 nan 8.190 nan 0.000 0.451 248 V N 2.273 122.216 119.914 0.049 0.000 2.881 248 V HA 0.607 4.726 4.120 -0.001 0.000 0.316 248 V C 0.889 177.022 176.094 0.066 0.000 1.070 248 V CA -0.668 61.678 62.300 0.076 0.000 0.976 248 V CB 1.818 33.703 31.823 0.104 0.000 1.038 248 V HN 0.629 nan 8.190 nan 0.000 0.446 249 N N 1.002 119.754 118.700 0.087 0.000 2.062 249 N HA -0.090 4.650 4.740 -0.001 0.000 0.191 249 N C 0.771 176.326 175.510 0.075 0.000 1.042 249 N CA 1.547 54.640 53.050 0.071 0.000 0.845 249 N CB -0.012 38.516 38.487 0.069 0.000 1.024 249 N HN 0.780 nan 8.380 nan 0.000 0.424 250 K N 1.566 122.040 120.400 0.122 0.000 2.268 250 K HA 0.365 4.685 4.320 -0.001 0.000 0.276 250 K C -0.996 175.663 176.600 0.098 0.000 1.080 250 K CA -0.360 56.006 56.287 0.132 0.000 0.910 250 K CB 0.797 33.410 32.500 0.188 0.000 1.163 250 K HN 0.011 nan 8.250 nan 0.000 0.465 251 A N 6.137 128.964 122.820 0.011 0.000 2.520 251 A HA 0.211 4.530 4.320 -0.001 0.000 0.245 251 A C -2.063 175.445 177.584 -0.126 0.000 1.072 251 A CA -1.001 50.985 52.037 -0.085 0.000 0.761 251 A CB -0.321 18.650 19.000 -0.048 0.000 1.004 251 A HN 0.644 nan 8.150 nan 0.000 0.499 252 P HA 0.111 nan 4.420 nan 0.000 0.275 252 P C 0.791 178.039 177.300 -0.086 0.000 1.228 252 P CA 0.033 62.958 63.100 -0.291 0.000 0.786 252 P CB 1.209 32.489 31.700 -0.701 0.000 0.927 253 S N 1.231 116.938 115.700 0.012 0.000 2.402 253 S HA -0.020 4.450 4.470 -0.001 0.000 0.229 253 S C 0.918 175.528 174.600 0.016 0.000 1.021 253 S CA 0.885 59.098 58.200 0.022 0.000 0.974 253 S CB -0.672 62.557 63.200 0.048 0.000 0.800 253 S HN 0.797 nan 8.310 nan 0.000 0.484 254 S N -1.411 114.302 115.700 0.023 0.000 2.636 254 S HA 0.497 4.966 4.470 -0.001 0.000 0.268 254 S C 0.460 175.089 174.600 0.049 0.000 1.159 254 S CA -0.311 57.907 58.200 0.031 0.000 0.815 254 S CB 1.020 64.247 63.200 0.046 0.000 1.130 254 S HN -0.005 nan 8.310 nan 0.000 0.471 255 V N 1.116 121.066 119.914 0.061 0.000 2.343 255 V HA -0.102 4.017 4.120 -0.001 0.000 0.247 255 V C 2.807 178.989 176.094 0.147 0.000 1.051 255 V CA 2.627 64.984 62.300 0.095 0.000 1.036 255 V CB -1.121 30.752 31.823 0.083 0.000 0.654 255 V HN 1.006 nan 8.190 nan 0.000 0.451 256 E N 0.876 121.154 120.200 0.129 0.000 2.118 256 E HA -0.275 4.074 4.350 -0.001 0.000 0.195 256 E C 2.169 178.867 176.600 0.164 0.000 0.992 256 E CA 1.950 58.440 56.400 0.149 0.000 0.804 256 E CB -0.338 29.427 29.700 0.109 0.000 0.741 256 E HN 0.711 nan 8.360 nan 0.000 0.458 257 E N -0.608 119.685 120.200 0.155 0.000 2.110 257 E HA -0.139 4.210 4.350 -0.001 0.000 0.193 257 E C 1.939 178.716 176.600 0.295 0.000 0.988 257 E CA 1.337 57.851 56.400 0.191 0.000 0.804 257 E CB 0.075 29.894 29.700 0.198 0.000 0.745 257 E HN 0.209 nan 8.360 nan 0.000 0.458 258 V N 1.514 121.620 119.914 0.320 0.000 2.307 258 V HA -0.279 3.840 4.120 -0.001 0.000 0.245 258 V C 1.929 178.300 176.094 0.462 0.000 1.045 258 V CA 2.265 64.833 62.300 0.446 0.000 1.024 258 V CB -0.765 31.265 31.823 0.345 0.000 0.651 258 V HN 0.358 nan 8.190 nan 0.000 0.449 259 N N -0.239 118.712 118.700 0.418 0.000 2.166 259 N HA -0.232 4.508 4.740 -0.001 0.000 0.186 259 N C 1.907 177.600 175.510 0.304 0.000 1.019 259 N CA 1.155 54.513 53.050 0.514 0.000 0.856 259 N CB -0.114 38.692 38.487 0.532 0.000 0.993 259 N HN 0.403 nan 8.380 nan 0.000 0.426 260 E N 1.619 121.915 120.200 0.160 0.000 2.110 260 E HA -0.144 4.205 4.350 -0.001 0.000 0.193 260 E C 1.528 178.087 176.600 -0.069 0.000 0.988 260 E CA 1.243 57.641 56.400 -0.003 0.000 0.804 260 E CB 0.102 29.812 29.700 0.017 0.000 0.745 260 E HN 0.107 nan 8.360 nan 0.000 0.458 261 K N -0.423 119.958 120.400 -0.032 0.000 2.103 261 K HA -0.134 4.186 4.320 -0.001 0.000 0.207 261 K C 2.150 178.545 176.600 -0.343 0.000 1.048 261 K CA 1.051 57.214 56.287 -0.208 0.000 0.930 261 K CB -0.582 31.760 32.500 -0.264 0.000 0.716 261 K HN 0.247 nan 8.250 nan 0.000 0.444 262 F N 1.100 120.897 119.950 -0.254 0.000 2.163 262 F HA -0.019 4.508 4.527 -0.001 0.000 0.297 262 F C 2.688 178.356 175.800 -0.220 0.000 1.094 262 F CA 0.963 58.759 58.000 -0.341 0.000 1.290 262 F CB -0.208 38.262 39.000 -0.882 0.000 1.017 262 F HN 0.002 nan 8.300 nan 0.000 0.483 263 R N 0.773 121.133 120.500 -0.232 0.000 2.091 263 R HA -0.192 4.147 4.340 -0.001 0.000 0.238 263 R C 1.934 178.088 176.300 -0.244 0.000 1.136 263 R CA 1.983 57.764 56.100 -0.533 0.000 0.959 263 R CB -0.289 29.479 30.300 -0.888 0.000 0.856 263 R HN 0.315 nan 8.270 nan 0.000 0.437 264 E N -0.363 119.705 120.200 -0.221 0.000 2.106 264 E HA -0.122 4.228 4.350 -0.001 0.000 0.192 264 E C 1.905 178.383 176.600 -0.203 0.000 0.984 264 E CA 1.068 57.355 56.400 -0.188 0.000 0.806 264 E CB -0.046 29.541 29.700 -0.188 0.000 0.750 264 E HN 0.454 nan 8.360 nan 0.000 0.458 265 A N 1.328 123.998 122.820 -0.251 0.000 1.902 265 A HA -0.112 4.208 4.320 -0.001 0.000 0.217 265 A C 2.365 179.812 177.584 -0.228 0.000 1.181 265 A CA 1.614 53.454 52.037 -0.328 0.000 0.623 265 A CB -0.656 18.114 19.000 -0.383 0.000 0.818 265 A HN 0.299 nan 8.150 nan 0.000 0.443 266 A N -0.646 122.165 122.820 -0.015 0.000 1.883 266 A HA -0.230 4.090 4.320 -0.001 0.000 0.217 266 A C 2.177 179.821 177.584 0.100 0.000 1.186 266 A CA 2.170 54.305 52.037 0.163 0.000 0.624 266 A CB -0.642 18.473 19.000 0.191 0.000 0.822 266 A HN 0.596 nan 8.150 nan 0.000 0.444 267 Q N 0.088 119.889 119.800 0.002 0.000 2.061 267 Q HA -0.227 4.113 4.340 -0.001 0.000 0.204 267 Q C 2.088 178.071 176.000 -0.028 0.000 0.984 267 Q CA 2.491 58.287 55.803 -0.012 0.000 0.846 267 Q CB -0.295 28.410 28.738 -0.055 0.000 0.902 267 Q HN 0.650 nan 8.270 nan 0.000 0.421 268 K N -1.222 119.114 120.400 -0.108 0.000 2.103 268 K HA -0.223 4.097 4.320 -0.001 0.000 0.207 268 K C 1.802 178.353 176.600 -0.083 0.000 1.048 268 K CA 1.559 57.760 56.287 -0.144 0.000 0.930 268 K CB -0.242 32.102 32.500 -0.259 0.000 0.716 268 K HN 0.291 nan 8.250 nan 0.000 0.444 269 Y N 0.891 121.171 120.300 -0.033 0.000 2.145 269 Y HA -0.123 4.426 4.550 -0.001 0.000 0.286 269 Y C 2.407 178.286 175.900 -0.035 0.000 1.145 269 Y CA 1.317 59.398 58.100 -0.031 0.000 1.148 269 Y CB -0.272 38.187 38.460 -0.001 0.000 0.981 269 Y HN 0.047 nan 8.280 nan 0.000 0.507 270 R N 0.382 120.976 120.500 0.157 0.000 2.081 270 R HA -0.142 4.198 4.340 -0.001 0.000 0.235 270 R C 1.418 177.737 176.300 0.033 0.000 1.131 270 R CA 1.636 57.785 56.100 0.082 0.000 0.960 270 R CB -0.419 29.930 30.300 0.082 0.000 0.856 270 R HN 0.559 nan 8.270 nan 0.000 0.436 271 E N 0.802 121.013 120.200 0.017 0.000 2.368 271 E HA 0.018 4.367 4.350 -0.001 0.000 0.188 271 E C 0.843 177.435 176.600 -0.013 0.000 1.061 271 E CA 0.372 56.770 56.400 -0.004 0.000 0.933 271 E CB 0.413 30.105 29.700 -0.012 0.000 1.091 271 E HN 0.179 nan 8.360 nan 0.000 0.458 272 S N 0.051 115.745 115.700 -0.010 0.000 2.470 272 S HA 0.168 4.637 4.470 -0.001 0.000 0.225 272 S C 1.852 176.427 174.600 -0.042 0.000 1.006 272 S CA 0.457 58.644 58.200 -0.021 0.000 0.934 272 S CB -0.070 63.126 63.200 -0.007 0.000 0.778 272 S HN 0.531 nan 8.310 nan 0.000 0.517 273 G N 1.133 109.903 108.800 -0.050 0.000 2.225 273 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.254 273 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.254 273 G C 0.011 174.845 174.900 -0.110 0.000 0.988 273 G CA 0.240 45.305 45.100 -0.057 0.000 0.625 273 G HN 0.478 nan 8.290 nan 0.000 0.527 274 K N 1.198 121.477 120.400 -0.202 0.000 2.349 274 K HA 0.402 4.721 4.320 -0.001 0.000 0.289 274 K C 1.454 177.797 176.600 -0.428 0.000 1.064 274 K CA 0.274 56.291 56.287 -0.451 0.000 0.947 274 K CB 1.550 33.533 32.500 -0.861 0.000 1.007 274 K HN 0.279 nan 8.250 nan 0.000 0.478 275 V N 4.932 124.683 119.914 -0.271 0.000 2.392 275 V HA -0.276 3.843 4.120 -0.001 0.000 0.249 275 V C 1.478 177.503 176.094 -0.115 0.000 1.059 275 V CA 1.801 64.026 62.300 -0.124 0.000 1.051 275 V CB -0.489 31.327 31.823 -0.011 0.000 0.658 275 V HN 0.760 nan 8.190 nan 0.000 0.455 276 Y N -1.038 119.259 120.300 -0.006 0.000 2.578 276 Y HA 0.339 4.889 4.550 -0.001 0.000 0.297 276 Y C 1.424 177.262 175.900 -0.103 0.000 1.176 276 Y CA 0.387 58.458 58.100 -0.049 0.000 1.315 276 Y CB -0.598 37.851 38.460 -0.019 0.000 1.031 276 Y HN 0.224 nan 8.280 nan 0.000 0.524 277 L N -0.245 120.812 121.223 -0.276 0.000 3.016 277 L HA 0.233 4.573 4.340 -0.001 0.000 0.267 277 L C 1.525 178.300 176.870 -0.159 0.000 1.182 277 L CA -0.147 54.560 54.840 -0.221 0.000 0.997 277 L CB 0.176 42.120 42.059 -0.192 0.000 1.354 277 L HN -0.019 nan 8.230 nan 0.000 0.569 278 K N 1.235 121.565 120.400 -0.118 0.000 2.148 278 K HA -0.061 4.259 4.320 -0.001 0.000 0.204 278 K C 0.445 177.030 176.600 -0.026 0.000 1.050 278 K CA 1.142 57.400 56.287 -0.049 0.000 0.942 278 K CB 0.135 32.605 32.500 -0.049 0.000 0.724 278 K HN 0.416 nan 8.250 nan 0.000 0.446 279 E N 0.456 120.591 120.200 -0.108 0.000 3.167 279 E HA 0.148 4.498 4.350 -0.001 0.000 0.210 279 E C 0.721 177.272 176.600 -0.082 0.000 1.004 279 E CA -0.231 56.053 56.400 -0.194 0.000 1.256 279 E CB 0.455 29.895 29.700 -0.432 0.000 1.193 279 E HN -0.005 nan 8.360 nan 0.000 0.448 280 I N 0.249 120.759 120.570 -0.100 0.000 2.296 280 I HA 0.033 4.202 4.170 -0.001 0.000 0.242 280 I C 0.673 176.814 176.117 0.039 0.000 1.087 280 I CA 0.806 61.985 61.300 -0.201 0.000 1.393 280 I CB -0.149 37.387 38.000 -0.772 0.000 1.093 280 I HN 0.218 nan 8.210 nan 0.000 0.421 281 L N 0.624 121.935 121.223 0.146 0.000 2.386 281 L HA 0.438 4.778 4.340 -0.001 0.000 0.271 281 L C -0.493 176.514 176.870 0.228 0.000 0.993 281 L CA -0.235 54.768 54.840 0.271 0.000 0.819 281 L CB 1.733 44.022 42.059 0.383 0.000 1.294 281 L HN 0.168 nan 8.230 nan 0.000 0.414 282 Q N 3.033 122.879 119.800 0.077 0.000 2.340 282 Q HA 0.297 4.637 4.340 -0.001 0.000 0.268 282 Q C -1.983 174.113 176.000 0.160 0.000 1.031 282 Q CA -0.762 54.983 55.803 -0.096 0.000 0.804 282 Q CB 1.817 30.186 28.738 -0.615 0.000 1.286 282 Q HN 0.689 nan 8.270 nan 0.000 0.448 283 Y N 3.742 124.101 120.300 0.098 0.000 2.404 283 Y HA 0.401 4.951 4.550 -0.000 0.000 0.344 283 Y C -1.046 174.941 175.900 0.144 0.000 0.970 283 Y CA -0.566 57.651 58.100 0.194 0.000 1.180 283 Y CB 0.765 39.324 38.460 0.164 0.000 1.138 283 Y HN 0.731 nan 8.280 nan 0.000 0.510 284 C N 6.303 125.452 119.300 -0.252 0.000 2.456 284 C HA 0.471 4.931 4.460 -0.001 0.000 0.325 284 C C 0.512 175.312 174.990 -0.316 0.000 1.217 284 C CA -0.276 58.625 59.018 -0.194 0.000 1.687 284 C CB 0.983 28.674 27.740 -0.081 0.000 2.270 284 C HN 1.031 nan 8.230 nan 0.000 0.499 285 E N 0.956 121.062 120.200 -0.157 0.000 2.606 285 E HA 0.110 4.459 4.350 -0.001 0.000 0.224 285 E C -0.667 175.904 176.600 -0.047 0.000 0.930 285 E CA -0.171 56.166 56.400 -0.106 0.000 1.125 285 E CB 0.466 30.162 29.700 -0.007 0.000 1.123 285 E HN 0.682 nan 8.360 nan 0.000 0.522 286 D N 2.986 123.361 120.400 -0.041 0.000 2.302 286 D HA 0.098 4.737 4.640 -0.001 0.000 0.248 286 D C -2.129 174.152 176.300 -0.030 0.000 1.094 286 D CA -1.610 52.372 54.000 -0.030 0.000 0.897 286 D CB 1.006 41.785 40.800 -0.034 0.000 1.200 286 D HN -0.042 nan 8.370 nan 0.000 0.429 287 P HA 0.147 nan 4.420 nan 0.000 0.273 287 P C -0.237 177.049 177.300 -0.023 0.000 1.428 287 P CA -0.118 62.980 63.100 -0.003 0.000 0.995 287 P CB -0.107 31.592 31.700 -0.001 0.000 1.286 288 I N 1.765 122.314 120.570 -0.034 0.000 3.076 288 I HA 0.761 4.930 4.170 -0.001 0.000 0.313 288 I C -0.066 175.944 176.117 -0.178 0.000 1.053 288 I CA -1.442 59.766 61.300 -0.154 0.000 1.048 288 I CB 2.090 39.908 38.000 -0.303 0.000 1.264 288 I HN 0.058 nan 8.210 nan 0.000 0.498 289 V N -0.648 119.054 119.914 -0.352 0.000 3.141 289 V HA 0.442 4.562 4.120 -0.001 0.000 0.312 289 V C 1.163 176.835 176.094 -0.704 0.000 1.157 289 V CA 0.021 62.112 62.300 -0.349 0.000 1.041 289 V CB 1.010 32.763 31.823 -0.118 0.000 1.071 289 V HN 1.048 nan 8.190 nan 0.000 0.441 290 S N 0.664 116.045 115.700 -0.532 0.000 2.381 290 S HA -0.308 4.161 4.470 -0.001 0.000 0.230 290 S C 1.814 176.212 174.600 -0.336 0.000 1.052 290 S CA 2.651 60.596 58.200 -0.425 0.000 1.068 290 S CB -1.617 61.565 63.200 -0.030 0.000 0.918 290 S HN 1.703 nan 8.310 nan 0.000 0.448 291 T N -0.248 114.162 114.554 -0.240 0.000 2.881 291 T HA -0.114 4.236 4.350 -0.001 0.000 0.270 291 T C 1.328 175.899 174.700 -0.214 0.000 1.068 291 T CA 1.383 63.368 62.100 -0.191 0.000 1.131 291 T CB -0.724 68.060 68.868 -0.141 0.000 0.871 291 T HN 0.383 nan 8.240 nan 0.000 0.479 292 D N 1.940 122.170 120.400 -0.283 0.000 2.264 292 D HA -0.017 4.622 4.640 -0.001 0.000 0.208 292 D C 1.667 177.817 176.300 -0.250 0.000 0.966 292 D CA 0.940 54.785 54.000 -0.259 0.000 0.864 292 D CB -0.182 40.440 40.800 -0.296 0.000 0.933 292 D HN 0.707 nan 8.370 nan 0.000 0.499 293 I N -2.272 118.113 120.570 -0.308 0.000 3.928 293 I HA 0.099 4.269 4.170 -0.001 0.000 0.335 293 I C 0.236 176.311 176.117 -0.071 0.000 1.325 293 I CA -0.366 60.822 61.300 -0.187 0.000 1.107 293 I CB -0.004 37.858 38.000 -0.231 0.000 1.014 293 I HN -0.379 nan 8.210 nan 0.000 0.400 294 V N 3.594 123.448 119.914 -0.098 0.000 2.439 294 V HA 0.520 4.639 4.120 -0.001 0.000 0.271 294 V C 1.447 177.503 176.094 -0.064 0.000 1.040 294 V CA 0.791 63.064 62.300 -0.046 0.000 1.002 294 V CB -0.147 31.615 31.823 -0.102 0.000 1.000 294 V HN 0.778 nan 8.190 nan 0.000 0.477 295 G N 4.135 112.893 108.800 -0.071 0.000 2.179 295 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.220 295 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.220 295 G C 0.266 175.072 174.900 -0.156 0.000 0.990 295 G CA 0.013 44.876 45.100 -0.396 0.000 0.646 295 G HN 0.657 nan 8.290 nan 0.000 0.517 296 N N 1.331 120.094 118.700 0.105 0.000 2.458 296 N HA 0.351 5.091 4.740 -0.001 0.000 0.270 296 N C -1.007 174.768 175.510 0.441 0.000 1.102 296 N CA -1.262 51.936 53.050 0.247 0.000 0.967 296 N CB 1.919 40.532 38.487 0.211 0.000 1.078 296 N HN 0.138 nan 8.380 nan 0.000 0.471 297 P HA 0.040 nan 4.420 nan 0.000 0.249 297 P C -0.555 176.738 177.300 -0.012 0.000 1.229 297 P CA 0.302 63.514 63.100 0.186 0.000 0.788 297 P CB 0.172 31.908 31.700 0.061 0.000 1.072 298 H N -0.504 118.659 119.070 0.154 0.000 2.629 298 H HA 0.209 4.764 4.556 -0.001 0.000 0.357 298 H C 1.691 177.099 175.328 0.133 0.000 1.121 298 H CA 0.321 56.438 56.048 0.116 0.000 1.406 298 H CB 0.618 30.460 29.762 0.133 0.000 1.456 298 H HN -0.147 nan 8.280 nan 0.000 0.579 299 S N 1.254 117.065 115.700 0.186 0.000 2.402 299 S HA 0.095 4.565 4.470 -0.001 0.000 0.229 299 S C 0.615 175.325 174.600 0.184 0.000 1.021 299 S CA 0.970 59.252 58.200 0.136 0.000 0.974 299 S CB 0.247 63.470 63.200 0.037 0.000 0.800 299 S HN 0.769 nan 8.310 nan 0.000 0.484 300 A N 0.584 123.547 122.820 0.238 0.000 2.465 300 A HA 0.663 4.983 4.320 -0.001 0.000 0.292 300 A C -1.360 176.391 177.584 0.278 0.000 1.041 300 A CA -0.659 51.531 52.037 0.256 0.000 0.718 300 A CB 0.787 19.916 19.000 0.215 0.000 1.266 300 A HN 0.155 nan 8.150 nan 0.000 0.403 301 I N 2.897 123.645 120.570 0.296 0.000 2.347 301 I HA 0.264 4.434 4.170 -0.001 0.000 0.283 301 I C -0.280 175.991 176.117 0.258 0.000 1.058 301 I CA -0.198 61.246 61.300 0.240 0.000 1.202 301 I CB 0.481 38.622 38.000 0.234 0.000 1.386 301 I HN 0.597 nan 8.210 nan 0.000 0.475 302 F N 5.601 125.582 119.950 0.051 0.000 2.578 302 F HA 0.060 4.587 4.527 -0.001 0.000 0.381 302 F C 0.876 176.603 175.800 -0.122 0.000 1.069 302 F CA 0.246 58.197 58.000 -0.083 0.000 1.231 302 F CB 0.340 39.281 39.000 -0.098 0.000 1.086 302 F HN 0.422 nan 8.300 nan 0.000 0.564 303 D N 6.000 125.983 120.400 -0.695 0.000 2.499 303 D HA 0.270 4.910 4.640 -0.001 0.000 0.225 303 D C 0.948 176.803 176.300 -0.741 0.000 1.124 303 D CA 0.298 54.020 54.000 -0.463 0.000 0.938 303 D CB 1.161 41.829 40.800 -0.220 0.000 1.014 303 D HN 0.758 nan 8.370 nan 0.000 0.517 304 A N 4.909 127.353 122.820 -0.627 0.000 1.903 304 A HA -0.154 4.165 4.320 -0.001 0.000 0.219 304 A C -0.502 176.969 177.584 -0.188 0.000 1.191 304 A CA 1.252 53.084 52.037 -0.342 0.000 0.638 304 A CB -1.236 17.658 19.000 -0.176 0.000 0.823 304 A HN 0.430 nan 8.150 nan 0.000 0.451 305 P HA -0.066 nan 4.420 nan 0.000 0.225 305 P C 0.901 178.152 177.300 -0.082 0.000 1.148 305 P CA 0.744 63.801 63.100 -0.072 0.000 0.779 305 P CB -0.059 31.612 31.700 -0.048 0.000 0.780 306 L N -2.415 118.715 121.223 -0.154 0.000 2.592 306 L HA 0.091 4.431 4.340 -0.001 0.000 0.227 306 L C 0.535 177.355 176.870 -0.082 0.000 1.127 306 L CA 0.182 54.949 54.840 -0.122 0.000 0.884 306 L CB -0.715 41.242 42.059 -0.170 0.000 1.065 306 L HN -0.123 nan 8.230 nan 0.000 0.457 307 T N 1.594 116.089 114.554 -0.098 0.000 2.901 307 T HA 0.248 4.598 4.350 -0.001 0.000 0.301 307 T C 0.055 174.783 174.700 0.048 0.000 1.012 307 T CA 0.152 62.250 62.100 -0.004 0.000 1.135 307 T CB 0.996 69.906 68.868 0.070 0.000 0.936 307 T HN 0.192 nan 8.240 nan 0.000 0.539 308 Q N 1.110 120.961 119.800 0.084 0.000 2.416 308 Q HA 0.698 5.038 4.340 -0.001 0.000 0.281 308 Q C -1.582 174.456 176.000 0.063 0.000 1.067 308 Q CA -0.964 54.875 55.803 0.059 0.000 0.809 308 Q CB 2.910 31.666 28.738 0.031 0.000 1.418 308 Q HN 0.389 nan 8.270 nan 0.000 0.411 309 V N 2.053 121.984 119.914 0.030 0.000 2.808 309 V HA 0.563 4.683 4.120 -0.001 0.000 0.308 309 V C -1.020 175.072 176.094 -0.003 0.000 1.099 309 V CA -0.575 61.730 62.300 0.008 0.000 0.920 309 V CB 2.259 34.069 31.823 -0.021 0.000 1.014 309 V HN 0.645 nan 8.190 nan 0.000 0.425 310 I N 3.710 124.276 120.570 -0.008 0.000 2.517 310 I HA 0.426 4.595 4.170 -0.001 0.000 0.280 310 I C 0.059 176.166 176.117 -0.015 0.000 1.061 310 I CA -0.309 60.985 61.300 -0.010 0.000 1.091 310 I CB 1.437 39.433 38.000 -0.006 0.000 1.205 310 I HN 0.706 nan 8.210 nan 0.000 0.459 311 D N 3.717 124.105 120.400 -0.020 0.000 3.845 311 D HA -0.277 4.362 4.640 -0.001 0.000 0.144 311 D C 0.838 177.115 176.300 -0.038 0.000 0.889 311 D CA 2.043 56.030 54.000 -0.022 0.000 1.096 311 D CB -0.542 40.251 40.800 -0.012 0.000 0.515 311 D HN 0.768 nan 8.370 nan 0.000 0.525 312 N N 1.516 120.200 118.700 -0.028 0.000 2.268 312 N HA 0.102 4.841 4.740 -0.001 0.000 0.204 312 N C 0.215 175.709 175.510 -0.026 0.000 1.124 312 N CA -0.050 52.977 53.050 -0.038 0.000 0.838 312 N CB 0.140 38.619 38.487 -0.013 0.000 0.994 312 N HN 0.305 nan 8.380 nan 0.000 0.489 313 L N 1.343 122.557 121.223 -0.014 0.000 2.257 313 L HA 0.430 4.770 4.340 -0.001 0.000 0.290 313 L C -0.920 175.960 176.870 0.016 0.000 1.044 313 L CA -0.646 54.202 54.840 0.013 0.000 0.810 313 L CB 1.388 43.460 42.059 0.022 0.000 1.193 313 L HN -0.146 nan 8.230 nan 0.000 0.425 314 V N 4.737 124.672 119.914 0.034 0.000 2.555 314 V HA 0.424 4.544 4.120 -0.001 0.000 0.302 314 V C -0.970 175.196 176.094 0.119 0.000 1.038 314 V CA -0.720 61.610 62.300 0.050 0.000 0.887 314 V CB 1.591 33.421 31.823 0.012 0.000 0.991 314 V HN 0.808 nan 8.190 nan 0.000 0.434 315 H N 4.155 123.246 119.070 0.035 0.000 2.609 315 H HA 0.768 5.324 4.556 -0.001 0.000 0.344 315 H C -0.822 174.515 175.328 0.014 0.000 1.040 315 H CA -0.541 55.524 56.048 0.028 0.000 1.216 315 H CB 1.496 31.259 29.762 0.001 0.000 1.529 315 H HN 0.693 nan 8.280 nan 0.000 0.519 316 I N 2.199 122.516 120.570 -0.423 0.000 3.002 316 I HA 0.940 5.109 4.170 -0.001 0.000 0.310 316 I C -1.272 174.573 176.117 -0.453 0.000 1.087 316 I CA -1.045 60.077 61.300 -0.296 0.000 1.017 316 I CB 2.136 40.109 38.000 -0.045 0.000 1.226 316 I HN 0.648 nan 8.210 nan 0.000 0.443 317 A N 2.352 124.902 122.820 -0.451 0.000 2.455 317 A HA 1.008 5.327 4.320 -0.001 0.000 0.300 317 A C -0.997 176.309 177.584 -0.463 0.000 1.040 317 A CA -0.162 51.630 52.037 -0.408 0.000 0.697 317 A CB 1.410 20.186 19.000 -0.374 0.000 1.265 317 A HN 1.678 nan 8.150 nan 0.000 0.407 318 A N 0.980 123.614 122.820 -0.311 0.000 2.486 318 A HA 0.751 5.071 4.320 -0.001 0.000 0.300 318 A C -1.380 176.176 177.584 -0.047 0.000 1.048 318 A CA -0.514 51.439 52.037 -0.139 0.000 0.696 318 A CB 0.681 19.721 19.000 0.068 0.000 1.278 318 A HN 0.891 nan 8.150 nan 0.000 0.405 319 W N 0.355 121.710 121.300 0.092 0.000 2.332 319 W HA 0.662 5.321 4.660 -0.001 0.000 0.351 319 W C -0.386 176.314 176.519 0.302 0.000 1.195 319 W CA 0.336 57.761 57.345 0.133 0.000 1.334 319 W CB 0.884 30.360 29.460 0.026 0.000 1.206 319 W HN 0.714 nan 8.180 nan 0.000 0.637 320 Y N -0.997 119.486 120.300 0.305 0.000 2.424 320 Y HA 0.227 4.777 4.550 -0.000 0.000 0.323 320 Y C -1.193 174.805 175.900 0.162 0.000 1.174 320 Y CA -2.018 56.206 58.100 0.207 0.000 1.060 320 Y CB 0.461 39.013 38.460 0.154 0.000 1.314 320 Y HN 0.362 nan 8.280 nan 0.000 0.439 321 D N 4.453 124.996 120.400 0.239 0.000 2.402 321 D HA 0.026 4.666 4.640 -0.001 0.000 0.235 321 D C 0.771 177.200 176.300 0.214 0.000 1.226 321 D CA 0.203 54.300 54.000 0.162 0.000 0.918 321 D CB 0.514 41.481 40.800 0.278 0.000 1.043 321 D HN 0.839 nan 8.370 nan 0.000 0.506 322 N N 3.596 122.319 118.700 0.039 0.000 2.184 322 N HA -0.247 4.492 4.740 -0.001 0.000 0.190 322 N C 0.851 176.503 175.510 0.237 0.000 1.011 322 N CA 1.277 54.424 53.050 0.162 0.000 0.867 322 N CB -0.005 38.450 38.487 -0.052 0.000 0.993 322 N HN 0.573 nan 8.380 nan 0.000 0.433 323 E N -0.376 119.973 120.200 0.249 0.000 2.045 323 E HA -0.018 4.332 4.350 -0.001 0.000 0.190 323 E C 1.777 178.571 176.600 0.324 0.000 0.968 323 E CA 0.208 56.787 56.400 0.297 0.000 0.813 323 E CB -0.227 29.697 29.700 0.374 0.000 0.780 323 E HN 0.378 nan 8.360 nan 0.000 0.455 324 W N 1.512 122.875 121.300 0.106 0.000 2.408 324 W HA -0.070 4.590 4.660 -0.001 0.000 0.311 324 W C 2.114 178.683 176.519 0.084 0.000 1.190 324 W CA 1.674 59.030 57.345 0.018 0.000 1.321 324 W CB -0.234 29.193 29.460 -0.055 0.000 1.143 324 W HN 0.122 nan 8.180 nan 0.000 0.501 325 G N -0.389 108.555 108.800 0.240 0.000 2.446 325 G HA2 -0.402 3.557 3.960 -0.001 0.000 0.217 325 G HA3 -0.402 3.557 3.960 -0.001 0.000 0.217 325 G C 1.284 176.222 174.900 0.064 0.000 1.168 325 G CA 1.264 46.447 45.100 0.138 0.000 0.771 325 G HN 0.388 nan 8.290 nan 0.000 0.551 326 Y N 1.895 122.227 120.300 0.053 0.000 2.165 326 Y HA -0.145 4.405 4.550 -0.000 0.000 0.286 326 Y C 3.134 179.015 175.900 -0.032 0.000 1.155 326 Y CA 1.863 59.980 58.100 0.028 0.000 1.164 326 Y CB -0.139 38.371 38.460 0.083 0.000 0.978 326 Y HN 0.229 nan 8.280 nan 0.000 0.513 327 S N -1.167 114.550 115.700 0.028 0.000 2.383 327 S HA -0.210 4.260 4.470 -0.001 0.000 0.227 327 S C 2.112 176.574 174.600 -0.229 0.000 1.026 327 S CA 1.296 59.453 58.200 -0.072 0.000 0.981 327 S CB -0.796 62.327 63.200 -0.129 0.000 0.818 327 S HN 0.615 nan 8.310 nan 0.000 0.472 328 C N 1.541 120.599 119.300 -0.403 0.000 2.435 328 C HA 0.097 4.557 4.460 -0.001 0.000 0.279 328 C C 2.742 177.597 174.990 -0.225 0.000 1.321 328 C CA 0.255 59.048 59.018 -0.375 0.000 1.752 328 C CB -1.104 26.387 27.740 -0.416 0.000 1.959 328 C HN 0.444 nan 8.230 nan 0.000 0.500 329 R N 0.814 121.174 120.500 -0.234 0.000 2.092 329 R HA 0.036 4.376 4.340 -0.001 0.000 0.231 329 R C 2.014 178.171 176.300 -0.239 0.000 1.119 329 R CA 1.034 56.991 56.100 -0.238 0.000 0.970 329 R CB -0.948 29.171 30.300 -0.301 0.000 0.864 329 R HN 0.548 nan 8.270 nan 0.000 0.440 330 L N 0.154 121.223 121.223 -0.257 0.000 2.083 330 L HA -0.104 4.236 4.340 -0.001 0.000 0.209 330 L C 2.802 179.713 176.870 0.068 0.000 1.083 330 L CA 1.246 55.987 54.840 -0.164 0.000 0.752 330 L CB -0.401 41.571 42.059 -0.145 0.000 0.899 330 L HN 0.160 nan 8.230 nan 0.000 0.433 331 R N 0.314 120.888 120.500 0.122 0.000 2.066 331 R HA -0.172 4.167 4.340 -0.001 0.000 0.232 331 R C 1.707 178.018 176.300 0.017 0.000 1.131 331 R CA 1.909 58.066 56.100 0.095 0.000 0.955 331 R CB -0.165 30.065 30.300 -0.117 0.000 0.851 331 R HN 0.322 nan 8.270 nan 0.000 0.432 332 D N 0.820 121.200 120.400 -0.034 0.000 2.178 332 D HA -0.149 4.490 4.640 -0.001 0.000 0.202 332 D C 1.836 178.130 176.300 -0.009 0.000 0.974 332 D CA 0.643 54.642 54.000 -0.001 0.000 0.841 332 D CB -0.137 40.658 40.800 -0.009 0.000 0.953 332 D HN 0.190 nan 8.370 nan 0.000 0.478 333 L N 0.581 121.760 121.223 -0.074 0.000 2.056 333 L HA -0.093 4.246 4.340 -0.001 0.000 0.207 333 L C 2.188 179.017 176.870 -0.068 0.000 1.078 333 L CA 1.191 55.964 54.840 -0.112 0.000 0.749 333 L CB -0.451 41.499 42.059 -0.181 0.000 0.901 333 L HN -0.155 nan 8.230 nan 0.000 0.433 334 V N -0.108 119.783 119.914 -0.037 0.000 2.343 334 V HA -0.310 3.809 4.120 -0.001 0.000 0.247 334 V C 2.496 178.582 176.094 -0.015 0.000 1.051 334 V CA 2.173 64.460 62.300 -0.021 0.000 1.036 334 V CB -0.447 31.417 31.823 0.069 0.000 0.654 334 V HN 0.421 nan 8.190 nan 0.000 0.451 335 I N -1.302 119.275 120.570 0.013 0.000 2.252 335 I HA -0.257 3.912 4.170 -0.001 0.000 0.245 335 I C 2.406 178.533 176.117 0.016 0.000 1.102 335 I CA 1.812 63.126 61.300 0.024 0.000 1.385 335 I CB -0.459 37.577 38.000 0.059 0.000 1.064 335 I HN 0.347 nan 8.210 nan 0.000 0.414 336 Y N 1.853 122.057 120.300 -0.161 0.000 2.128 336 Y HA -0.243 4.307 4.550 -0.001 0.000 0.284 336 Y C 2.320 178.097 175.900 -0.205 0.000 1.154 336 Y CA 1.604 59.517 58.100 -0.311 0.000 1.149 336 Y CB -0.379 37.748 38.460 -0.556 0.000 0.976 336 Y HN 0.011 nan 8.280 nan 0.000 0.505 337 L N -0.435 120.668 121.223 -0.200 0.000 2.079 337 L HA -0.271 4.069 4.340 -0.001 0.000 0.210 337 L C 2.754 179.541 176.870 -0.138 0.000 1.081 337 L CA 1.231 55.942 54.840 -0.214 0.000 0.752 337 L CB -1.091 40.867 42.059 -0.169 0.000 0.896 337 L HN 0.344 nan 8.230 nan 0.000 0.433 338 A N -0.186 122.571 122.820 -0.106 0.000 1.933 338 A HA -0.200 4.120 4.320 -0.001 0.000 0.218 338 A C 1.966 179.497 177.584 -0.087 0.000 1.175 338 A CA 1.328 53.323 52.037 -0.070 0.000 0.628 338 A CB -0.436 18.539 19.000 -0.042 0.000 0.814 338 A HN 0.439 nan 8.150 nan 0.000 0.444 339 E N -0.479 119.642 120.200 -0.131 0.000 2.482 339 E HA -0.007 4.342 4.350 -0.001 0.000 0.200 339 E C 0.143 176.638 176.600 -0.174 0.000 1.147 339 E CA 0.173 56.497 56.400 -0.127 0.000 0.912 339 E CB -0.016 29.621 29.700 -0.105 0.000 0.938 339 E HN 0.513 nan 8.360 nan 0.000 0.519 340 R N 0.000 120.404 120.500 -0.160 0.000 2.786 340 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 340 R CA 0.000 56.026 56.100 -0.124 0.000 0.921 340 R CB 0.000 30.206 30.300 -0.157 0.000 0.687 340 R HN 0.000 nan 8.270 nan 0.000 0.535