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 2p4b_1_B DATA FIRST_RESID 29 DATA SEQUENCE ALLQQMNLAS QSLNYELSFI SINKQGVESL RYRHARLDNR PLAQLLQMDG DATA SEQUENCE PRREVVQRGN EISYFEPGLE PFTLNGDYIV DSLPSLIYTD FKRLSPYYDF DATA SEQUENCE ISVGRTRIAD RLCEVIRVVA RDGTRYSYIV WMDTESKLPM RVDLLDRDGE DATA SEQUENCE TLEQFRVIAF NVXXXXXXXX XXXXXXXXXX XXXXXXXXXA KFSWTPTWLP DATA SEQUENCE QGFSEVSSSR RPLPTMDNMP IESRLYSDGL FSFSVNVNRA TPSSTDQMLR DATA SEQUENCE TGRRTVSTSV RDNAEITIVG ELPPQTAKRI AENIKFG 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 29 A HA 0.000 nan 4.320 nan 0.000 0.244 29 A C 0.000 177.363 177.584 -0.368 0.000 1.274 29 A CA 0.000 51.850 52.037 -0.311 0.000 0.836 29 A CB 0.000 18.876 19.000 -0.207 0.000 0.831 30 L N -1.542 119.432 121.223 -0.415 0.000 3.441 30 L HA 0.380 4.720 4.340 -0.000 0.000 0.363 30 L C 0.422 177.086 176.870 -0.344 0.000 1.333 30 L CA 0.285 54.924 54.840 -0.335 0.000 0.926 30 L CB -1.335 40.600 42.059 -0.206 0.000 1.304 30 L HN 0.284 nan 8.230 nan 0.000 0.596 31 L N -0.491 120.412 121.223 -0.534 0.000 2.275 31 L HA -0.039 4.301 4.340 -0.000 0.000 0.215 31 L C 2.561 179.277 176.870 -0.256 0.000 1.119 31 L CA 0.823 55.395 54.840 -0.447 0.000 0.790 31 L CB -0.261 41.355 42.059 -0.737 0.000 0.919 31 L HN 0.548 nan 8.230 nan 0.000 0.443 32 Q N 0.481 120.122 119.800 -0.265 0.000 2.242 32 Q HA -0.287 4.053 4.340 -0.000 0.000 0.211 32 Q C 2.050 178.022 176.000 -0.047 0.000 0.992 32 Q CA 1.894 57.673 55.803 -0.040 0.000 0.889 32 Q CB -0.146 28.550 28.738 -0.070 0.000 0.913 32 Q HN 0.632 nan 8.270 nan 0.000 0.422 33 Q N -0.659 119.088 119.800 -0.089 0.000 1.993 33 Q HA -0.136 4.204 4.340 -0.000 0.000 0.202 33 Q C 2.140 178.108 176.000 -0.054 0.000 0.984 33 Q CA 1.516 57.280 55.803 -0.064 0.000 0.837 33 Q CB -0.346 28.347 28.738 -0.075 0.000 0.902 33 Q HN 0.409 nan 8.270 nan 0.000 0.423 34 M N 1.201 120.757 119.600 -0.072 0.000 2.143 34 M HA -0.279 4.201 4.480 -0.000 0.000 0.258 34 M C 1.876 178.127 176.300 -0.082 0.000 1.071 34 M CA 1.724 56.980 55.300 -0.072 0.000 1.088 34 M CB -0.256 32.296 32.600 -0.080 0.000 1.360 34 M HN 0.290 nan 8.290 nan 0.000 0.404 35 N N 0.097 118.762 118.700 -0.058 0.000 2.058 35 N HA -0.183 4.557 4.740 -0.000 0.000 0.191 35 N C 1.728 177.182 175.510 -0.094 0.000 1.037 35 N CA 1.563 54.557 53.050 -0.093 0.000 0.848 35 N CB -0.111 38.377 38.487 0.001 0.000 1.021 35 N HN 0.418 nan 8.380 nan 0.000 0.422 36 L N 0.512 121.712 121.223 -0.039 0.000 2.093 36 L HA -0.029 4.311 4.340 -0.000 0.000 0.208 36 L C 2.700 179.585 176.870 0.025 0.000 1.085 36 L CA 0.971 55.806 54.840 -0.007 0.000 0.755 36 L CB -0.466 41.593 42.059 0.000 0.000 0.904 36 L HN 0.246 nan 8.230 nan 0.000 0.435 37 A N 0.309 123.140 122.820 0.020 0.000 1.969 37 A HA -0.182 4.137 4.320 -0.000 0.000 0.218 37 A C 2.528 180.195 177.584 0.138 0.000 1.169 37 A CA 1.842 53.921 52.037 0.069 0.000 0.635 37 A CB -0.569 18.451 19.000 0.033 0.000 0.810 37 A HN 0.514 nan 8.150 nan 0.000 0.445 38 S N -0.503 115.220 115.700 0.038 0.000 2.406 38 S HA -0.176 4.294 4.470 -0.000 0.000 0.228 38 S C 1.844 176.420 174.600 -0.040 0.000 1.020 38 S CA 1.288 59.530 58.200 0.069 0.000 0.965 38 S CB -0.340 62.766 63.200 -0.156 0.000 0.798 38 S HN 0.713 nan 8.310 nan 0.000 0.488 39 Q N 0.534 120.308 119.800 -0.044 0.000 2.297 39 Q HA 0.263 4.603 4.340 -0.000 0.000 0.203 39 Q C 0.822 177.061 176.000 0.398 0.000 0.931 39 Q CA 0.698 56.549 55.803 0.080 0.000 0.885 39 Q CB 0.193 28.970 28.738 0.064 0.000 0.991 39 Q HN 0.471 nan 8.270 nan 0.000 0.498 40 S N 0.860 116.696 115.700 0.227 0.000 2.497 40 S HA 0.505 4.975 4.470 -0.000 0.000 0.176 40 S C -1.092 173.616 174.600 0.180 0.000 1.445 40 S CA -0.405 57.900 58.200 0.175 0.000 1.092 40 S CB -0.300 62.959 63.200 0.098 0.000 1.216 40 S HN 0.211 nan 8.310 nan 0.000 0.486 41 L N 2.823 124.187 121.223 0.234 0.000 3.055 41 L HA 0.535 4.875 4.340 -0.000 0.000 0.260 41 L C -2.250 174.718 176.870 0.163 0.000 0.986 41 L CA -0.319 54.654 54.840 0.221 0.000 1.009 41 L CB 1.161 43.412 42.059 0.320 0.000 1.508 41 L HN 0.348 nan 8.230 nan 0.000 0.407 42 N N 1.532 120.284 118.700 0.086 0.000 2.362 42 N HA 0.858 5.598 4.740 -0.000 0.000 0.298 42 N C -1.533 173.992 175.510 0.025 0.000 1.048 42 N CA 0.057 53.054 53.050 -0.089 0.000 0.858 42 N CB 1.453 39.883 38.487 -0.095 0.000 1.218 42 N HN 0.635 nan 8.380 nan 0.000 0.488 43 Y N -1.615 118.640 120.300 -0.076 0.000 2.895 43 Y HA 0.629 5.179 4.550 -0.000 0.000 0.339 43 Y C -1.358 174.451 175.900 -0.152 0.000 1.363 43 Y CA -1.225 56.783 58.100 -0.153 0.000 1.085 43 Y CB 1.162 39.511 38.460 -0.184 0.000 1.500 43 Y HN 0.431 nan 8.280 nan 0.000 0.442 44 E N 1.020 121.297 120.200 0.129 0.000 2.335 44 E HA 0.675 5.025 4.350 -0.000 0.000 0.280 44 E C -2.367 174.315 176.600 0.137 0.000 0.918 44 E CA -0.790 55.665 56.400 0.092 0.000 0.765 44 E CB 2.155 31.851 29.700 -0.007 0.000 1.218 44 E HN 0.756 nan 8.360 nan 0.000 0.425 45 L N 2.913 124.300 121.223 0.274 0.000 2.409 45 L HA 0.426 4.766 4.340 -0.000 0.000 0.272 45 L C -0.095 176.937 176.870 0.269 0.000 0.980 45 L CA -0.855 54.199 54.840 0.356 0.000 0.826 45 L CB 2.133 44.569 42.059 0.628 0.000 1.268 45 L HN 0.442 nan 8.230 nan 0.000 0.407 46 S N 3.058 118.857 115.700 0.165 0.000 2.979 46 S HA 0.326 4.796 4.470 -0.000 0.000 0.210 46 S C -0.081 174.532 174.600 0.022 0.000 1.364 46 S CA -0.703 57.514 58.200 0.028 0.000 1.208 46 S CB -0.558 62.655 63.200 0.022 0.000 1.167 46 S HN 0.381 nan 8.310 nan 0.000 0.519 47 F N 1.932 121.934 119.950 0.088 0.000 2.399 47 F HA 0.718 5.245 4.527 -0.000 0.000 0.313 47 F C -0.105 175.710 175.800 0.025 0.000 1.202 47 F CA -1.449 56.551 58.000 0.000 0.000 1.192 47 F CB 0.282 39.247 39.000 -0.058 0.000 1.256 47 F HN 0.208 nan 8.300 nan 0.000 0.558 48 I N -0.928 119.829 120.570 0.312 0.000 2.846 48 I HA 0.709 4.879 4.170 -0.000 0.000 0.307 48 I C -0.840 175.496 176.117 0.366 0.000 1.053 48 I CA -0.930 60.506 61.300 0.226 0.000 1.050 48 I CB 1.984 40.036 38.000 0.086 0.000 1.239 48 I HN 0.632 nan 8.210 nan 0.000 0.439 49 S N 4.067 119.942 115.700 0.292 0.000 2.647 49 S HA 0.693 5.163 4.470 -0.000 0.000 0.300 49 S C -0.847 173.852 174.600 0.165 0.000 1.129 49 S CA -0.585 57.783 58.200 0.279 0.000 1.029 49 S CB 0.848 64.256 63.200 0.346 0.000 1.007 49 S HN 0.524 nan 8.310 nan 0.000 0.484 50 I N 5.908 126.556 120.570 0.130 0.000 2.433 50 I HA 0.514 4.684 4.170 -0.000 0.000 0.292 50 I C 0.100 176.269 176.117 0.087 0.000 1.001 50 I CA -0.609 60.743 61.300 0.088 0.000 1.119 50 I CB 1.701 39.735 38.000 0.056 0.000 1.289 50 I HN 0.755 nan 8.210 nan 0.000 0.438 51 N N 4.813 123.557 118.700 0.073 0.000 3.316 51 N HA 0.286 5.026 4.740 -0.000 0.000 0.300 51 N C -0.149 175.390 175.510 0.048 0.000 1.567 51 N CA -0.975 52.114 53.050 0.064 0.000 0.821 51 N CB 1.312 39.845 38.487 0.076 0.000 1.748 51 N HN 0.495 nan 8.380 nan 0.000 0.603 52 K N -0.801 119.623 120.400 0.041 0.000 2.504 52 K HA -0.072 4.248 4.320 -0.000 0.000 0.195 52 K C 0.050 176.670 176.600 0.034 0.000 1.036 52 K CA 1.065 57.371 56.287 0.033 0.000 0.984 52 K CB -0.172 32.344 32.500 0.027 0.000 0.788 52 K HN 0.563 nan 8.250 nan 0.000 0.488 53 Q N 0.997 120.823 119.800 0.042 0.000 2.628 53 Q HA 0.366 4.706 4.340 -0.000 0.000 0.397 53 Q C -0.078 175.950 176.000 0.046 0.000 0.916 53 Q CA -0.173 55.655 55.803 0.041 0.000 1.071 53 Q CB 0.684 29.448 28.738 0.043 0.000 1.367 53 Q HN 0.347 nan 8.270 nan 0.000 0.404 54 G N -0.202 108.624 108.800 0.043 0.000 2.661 54 G HA2 -0.086 3.873 3.960 -0.000 0.000 0.685 54 G HA3 -0.086 3.873 3.960 -0.000 0.000 0.685 54 G C -1.360 173.572 174.900 0.054 0.000 1.298 54 G CA -0.541 44.586 45.100 0.045 0.000 0.855 54 G HN 0.332 nan 8.290 nan 0.000 0.560 55 V N 1.498 121.442 119.914 0.051 0.000 2.443 55 V HA 0.597 4.717 4.120 -0.000 0.000 0.293 55 V C 0.243 176.373 176.094 0.060 0.000 1.021 55 V CA -0.119 62.217 62.300 0.059 0.000 0.848 55 V CB 1.332 33.180 31.823 0.042 0.000 0.998 55 V HN 1.018 nan 8.190 nan 0.000 0.424 56 E N 2.905 123.153 120.200 0.081 0.000 2.191 56 E HA 0.641 4.991 4.350 -0.000 0.000 0.274 56 E C -0.897 175.735 176.600 0.053 0.000 0.948 56 E CA -0.753 55.688 56.400 0.068 0.000 0.802 56 E CB 1.938 31.687 29.700 0.081 0.000 1.137 56 E HN 0.423 nan 8.360 nan 0.000 0.397 57 S N 3.100 118.807 115.700 0.012 0.000 2.465 57 S HA 0.332 4.802 4.470 -0.000 0.000 0.279 57 S C 0.088 174.630 174.600 -0.097 0.000 1.201 57 S CA -0.550 57.628 58.200 -0.037 0.000 1.053 57 S CB 0.153 63.336 63.200 -0.028 0.000 0.953 57 S HN 0.409 nan 8.310 nan 0.000 0.488 58 L N 2.263 123.330 121.223 -0.259 0.000 2.426 58 L HA 0.765 5.105 4.340 -0.000 0.000 0.260 58 L C -0.020 176.563 176.870 -0.479 0.000 1.233 58 L CA -1.222 53.383 54.840 -0.392 0.000 1.267 58 L CB 1.082 42.799 42.059 -0.570 0.000 1.814 58 L HN 0.506 nan 8.230 nan 0.000 0.561 59 R N -0.004 120.204 120.500 -0.487 0.000 3.971 59 R HA 0.249 4.589 4.340 -0.000 0.000 0.243 59 R C -2.437 173.940 176.300 0.127 0.000 1.054 59 R CA -0.610 55.377 56.100 -0.187 0.000 1.243 59 R CB 1.164 31.419 30.300 -0.074 0.000 1.244 59 R HN 0.473 nan 8.270 nan 0.000 0.547 60 Y N 4.092 124.509 120.300 0.195 0.000 2.391 60 Y HA 0.587 5.137 4.550 -0.000 0.000 0.341 60 Y C -1.178 174.863 175.900 0.236 0.000 0.965 60 Y CA -0.761 57.516 58.100 0.295 0.000 1.067 60 Y CB 1.529 40.309 38.460 0.533 0.000 1.199 60 Y HN 0.513 nan 8.280 nan 0.000 0.450 61 R N 4.022 124.249 120.500 -0.454 0.000 2.637 61 R HA 0.451 4.791 4.340 -0.000 0.000 0.291 61 R C -1.603 174.205 176.300 -0.819 0.000 0.963 61 R CA -1.128 54.671 56.100 -0.503 0.000 0.901 61 R CB 2.037 32.183 30.300 -0.257 0.000 1.160 61 R HN 0.777 nan 8.270 nan 0.000 0.457 62 H N 0.188 118.699 119.070 -0.931 0.000 2.946 62 H HA 0.806 5.362 4.556 -0.000 0.000 0.365 62 H C -1.588 173.408 175.328 -0.552 0.000 1.197 62 H CA -0.225 55.330 56.048 -0.821 0.000 1.131 62 H CB 2.170 31.274 29.762 -1.096 0.000 1.849 62 H HN 0.815 nan 8.280 nan 0.000 0.555 63 A N 2.192 124.299 122.820 -1.188 0.000 2.483 63 A HA 0.656 4.976 4.320 -0.000 0.000 0.294 63 A C -1.646 175.542 177.584 -0.660 0.000 1.077 63 A CA -0.607 51.010 52.037 -0.701 0.000 0.633 63 A CB 1.221 19.990 19.000 -0.385 0.000 1.318 63 A HN 0.697 nan 8.150 nan 0.000 0.455 64 R N 0.612 120.925 120.500 -0.312 0.000 3.207 64 R HA 0.352 4.692 4.340 -0.000 0.000 0.238 64 R C -0.991 175.250 176.300 -0.097 0.000 1.724 64 R CA -0.476 55.519 56.100 -0.174 0.000 1.079 64 R CB 0.001 30.247 30.300 -0.091 0.000 1.503 64 R HN 0.619 nan 8.270 nan 0.000 0.471 65 L N 1.329 122.499 121.223 -0.088 0.000 1.851 65 L HA 0.031 4.371 4.340 -0.000 0.000 0.228 65 L C 1.322 178.170 176.870 -0.037 0.000 1.095 65 L CA 1.511 56.316 54.840 -0.059 0.000 1.147 65 L CB -0.342 41.683 42.059 -0.056 0.000 1.019 65 L HN 0.560 nan 8.230 nan 0.000 0.580 66 D N -0.112 120.272 120.400 -0.028 0.000 2.948 66 D HA -0.032 4.608 4.640 -0.000 0.000 0.241 66 D C 0.110 176.405 176.300 -0.009 0.000 1.198 66 D CA 0.283 54.273 54.000 -0.016 0.000 0.926 66 D CB -0.691 40.102 40.800 -0.013 0.000 1.151 66 D HN 0.346 nan 8.370 nan 0.000 0.441 67 N N 0.218 118.913 118.700 -0.009 0.000 2.948 67 N HA -0.219 4.521 4.740 -0.000 0.000 0.239 67 N C -0.517 174.999 175.510 0.010 0.000 0.954 67 N CA 0.826 53.879 53.050 0.005 0.000 0.941 67 N CB -0.984 37.509 38.487 0.011 0.000 1.101 67 N HN 0.596 nan 8.380 nan 0.000 0.579 68 R N 0.843 121.339 120.500 -0.006 0.000 2.294 68 R HA 0.551 4.891 4.340 -0.000 0.000 0.319 68 R C -2.724 173.561 176.300 -0.026 0.000 0.984 68 R CA -1.323 54.776 56.100 -0.001 0.000 0.861 68 R CB 1.422 31.718 30.300 -0.007 0.000 1.104 68 R HN -0.099 nan 8.270 nan 0.000 0.451 69 P HA 0.100 nan 4.420 nan 0.000 0.274 69 P C -0.993 176.267 177.300 -0.066 0.000 1.237 69 P CA -0.514 62.568 63.100 -0.030 0.000 0.793 69 P CB 1.278 33.092 31.700 0.191 0.000 0.977 70 L N 1.052 122.162 121.223 -0.187 0.000 2.409 70 L HA 0.768 5.108 4.340 -0.000 0.000 0.272 70 L C -1.190 175.610 176.870 -0.116 0.000 0.980 70 L CA -0.542 54.214 54.840 -0.140 0.000 0.826 70 L CB 1.635 43.578 42.059 -0.193 0.000 1.268 70 L HN 0.496 nan 8.230 nan 0.000 0.407 71 A N 4.217 127.034 122.820 -0.005 0.000 2.486 71 A HA 0.845 5.165 4.320 -0.000 0.000 0.289 71 A C -1.372 176.224 177.584 0.021 0.000 1.176 71 A CA -0.514 51.549 52.037 0.043 0.000 0.757 71 A CB 2.166 21.399 19.000 0.389 0.000 1.337 71 A HN 0.632 nan 8.150 nan 0.000 0.423 72 Q N 0.364 120.211 119.800 0.078 0.000 2.548 72 Q HA 0.299 4.639 4.340 -0.000 0.000 0.232 72 Q C -2.600 173.509 176.000 0.182 0.000 0.838 72 Q CA -0.365 55.481 55.803 0.071 0.000 1.032 72 Q CB 1.468 30.184 28.738 -0.037 0.000 1.548 72 Q HN 0.734 nan 8.270 nan 0.000 0.479 73 L N 4.756 126.095 121.223 0.194 0.000 2.313 73 L HA 0.686 5.026 4.340 -0.000 0.000 0.283 73 L C -1.525 175.408 176.870 0.105 0.000 1.013 73 L CA -0.314 54.649 54.840 0.205 0.000 0.816 73 L CB 1.569 43.769 42.059 0.235 0.000 1.236 73 L HN 0.703 nan 8.230 nan 0.000 0.419 74 L N 3.775 125.034 121.223 0.060 0.000 2.388 74 L HA 0.537 4.877 4.340 -0.000 0.000 0.264 74 L C -0.840 176.034 176.870 0.007 0.000 0.998 74 L CA -0.598 54.260 54.840 0.030 0.000 0.817 74 L CB 2.092 44.154 42.059 0.006 0.000 1.338 74 L HN 0.702 nan 8.230 nan 0.000 0.414 75 Q N 3.314 123.128 119.800 0.025 0.000 2.390 75 Q HA 0.216 4.556 4.340 -0.000 0.000 0.249 75 Q C 0.284 176.289 176.000 0.008 0.000 0.996 75 Q CA -0.697 55.118 55.803 0.020 0.000 0.899 75 Q CB 1.280 30.047 28.738 0.048 0.000 1.216 75 Q HN 0.691 nan 8.270 nan 0.000 0.465 76 M N 1.632 121.226 119.600 -0.011 0.000 2.476 76 M HA 0.035 4.515 4.480 -0.000 0.000 0.262 76 M C -0.493 175.807 176.300 0.001 0.000 1.079 76 M CA 0.963 56.257 55.300 -0.011 0.000 1.104 76 M CB -0.590 31.995 32.600 -0.026 0.000 1.409 76 M HN 0.485 nan 8.290 nan 0.000 0.467 77 D N -0.123 120.282 120.400 0.008 0.000 2.248 77 D HA 0.573 5.213 4.640 -0.000 0.000 0.246 77 D C 0.901 177.215 176.300 0.022 0.000 1.027 77 D CA 0.364 54.373 54.000 0.014 0.000 0.853 77 D CB 1.258 42.068 40.800 0.016 0.000 1.243 77 D HN 0.269 nan 8.370 nan 0.000 0.462 78 G N 2.234 111.047 108.800 0.022 0.000 2.566 78 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.280 78 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.280 78 G C -2.036 172.883 174.900 0.031 0.000 1.225 78 G CA -1.013 44.103 45.100 0.027 0.000 0.966 78 G HN 0.557 nan 8.290 nan 0.000 0.560 79 P HA 0.239 nan 4.420 nan 0.000 0.260 79 P C 0.338 177.668 177.300 0.051 0.000 1.172 79 P CA 0.290 63.419 63.100 0.047 0.000 0.760 79 P CB 0.158 31.892 31.700 0.056 0.000 0.773 80 R N 3.632 124.160 120.500 0.048 0.000 4.874 80 R HA 0.046 4.386 4.340 -0.000 0.000 0.173 80 R C 0.453 176.794 176.300 0.069 0.000 2.034 80 R CA -0.028 56.100 56.100 0.046 0.000 1.630 80 R CB -0.487 29.832 30.300 0.032 0.000 1.372 80 R HN 0.402 nan 8.270 nan 0.000 0.843 81 R N 1.496 122.047 120.500 0.084 0.000 2.623 81 R HA 0.033 4.373 4.340 -0.000 0.000 0.271 81 R C 0.053 176.422 176.300 0.116 0.000 1.043 81 R CA 0.594 56.766 56.100 0.119 0.000 1.083 81 R CB 0.532 30.907 30.300 0.125 0.000 0.974 81 R HN 0.393 nan 8.270 nan 0.000 0.436 82 E N 0.539 120.835 120.200 0.159 0.000 2.416 82 E HA 0.589 4.939 4.350 -0.000 0.000 0.273 82 E C -1.352 175.351 176.600 0.172 0.000 0.935 82 E CA -1.026 55.456 56.400 0.135 0.000 0.784 82 E CB 2.606 32.349 29.700 0.072 0.000 1.301 82 E HN 0.116 nan 8.360 nan 0.000 0.454 83 V N 0.812 120.781 119.914 0.091 0.000 2.924 83 V HA 0.440 4.560 4.120 -0.000 0.000 0.300 83 V C -1.001 175.087 176.094 -0.010 0.000 1.227 83 V CA -0.905 61.366 62.300 -0.049 0.000 0.954 83 V CB 1.914 33.660 31.823 -0.128 0.000 1.055 83 V HN 0.591 nan 8.190 nan 0.000 0.429 84 V N 1.760 121.653 119.914 -0.035 0.000 3.007 84 V HA 0.862 4.982 4.120 -0.000 0.000 0.311 84 V C -0.902 175.183 176.094 -0.015 0.000 1.120 84 V CA -0.627 61.676 62.300 0.004 0.000 0.980 84 V CB 1.857 33.686 31.823 0.010 0.000 1.033 84 V HN 1.015 nan 8.190 nan 0.000 0.429 85 Q N 2.102 121.920 119.800 0.030 0.000 2.297 85 Q HA 0.847 5.187 4.340 -0.000 0.000 0.268 85 Q C -0.928 175.088 176.000 0.027 0.000 1.045 85 Q CA -0.955 54.873 55.803 0.040 0.000 0.861 85 Q CB 2.217 31.025 28.738 0.117 0.000 1.344 85 Q HN 0.852 nan 8.270 nan 0.000 0.452 86 R N 1.588 122.104 120.500 0.026 0.000 2.983 86 R HA 0.312 4.652 4.340 -0.000 0.000 0.290 86 R C -0.066 176.247 176.300 0.022 0.000 1.327 86 R CA 0.532 56.641 56.100 0.014 0.000 1.062 86 R CB 1.004 31.307 30.300 0.006 0.000 1.307 86 R HN 0.980 nan 8.270 nan 0.000 0.389 87 G N 2.694 111.512 108.800 0.029 0.000 3.581 87 G HA2 -0.452 3.508 3.960 -0.000 0.000 0.336 87 G HA3 -0.452 3.508 3.960 -0.000 0.000 0.336 87 G C 0.259 175.182 174.900 0.039 0.000 1.259 87 G CA 1.136 46.256 45.100 0.033 0.000 1.001 87 G HN 0.563 nan 8.290 nan 0.000 0.662 88 N N 1.749 120.465 118.700 0.025 0.000 2.466 88 N HA 0.383 5.123 4.740 -0.000 0.000 0.272 88 N C -0.952 174.564 175.510 0.011 0.000 1.455 88 N CA 0.119 53.180 53.050 0.018 0.000 0.875 88 N CB 1.134 39.630 38.487 0.014 0.000 1.372 88 N HN 0.643 nan 8.380 nan 0.000 0.492 89 E N 0.829 121.036 120.200 0.012 0.000 3.167 89 E HA 0.248 4.598 4.350 -0.000 0.000 0.212 89 E C -0.669 175.924 176.600 -0.011 0.000 1.143 89 E CA -0.523 55.881 56.400 0.008 0.000 1.002 89 E CB 0.805 30.514 29.700 0.014 0.000 1.315 89 E HN 0.142 nan 8.360 nan 0.000 0.422 90 I N 1.594 122.145 120.570 -0.032 0.000 2.496 90 I HA 0.046 4.216 4.170 -0.000 0.000 0.285 90 I C 0.304 176.296 176.117 -0.208 0.000 1.080 90 I CA 0.407 61.636 61.300 -0.118 0.000 1.404 90 I CB 1.057 38.979 38.000 -0.130 0.000 1.403 90 I HN 0.118 nan 8.210 nan 0.000 0.539 91 S N 5.046 120.557 115.700 -0.316 0.000 2.526 91 S HA 0.663 5.133 4.470 -0.000 0.000 0.293 91 S C -1.103 172.993 174.600 -0.841 0.000 1.092 91 S CA -0.651 57.274 58.200 -0.458 0.000 0.980 91 S CB 1.086 64.186 63.200 -0.167 0.000 1.048 91 S HN 0.264 nan 8.310 nan 0.000 0.483 92 Y N 1.256 120.898 120.300 -1.097 0.000 2.387 92 Y HA 0.750 5.300 4.550 -0.000 0.000 0.336 92 Y C -0.528 174.713 175.900 -1.098 0.000 1.067 92 Y CA -1.048 56.499 58.100 -0.922 0.000 1.114 92 Y CB 0.876 38.700 38.460 -1.059 0.000 1.208 92 Y HN 0.554 nan 8.280 nan 0.000 0.458 93 F N 0.133 120.078 119.950 -0.009 0.000 2.619 93 F HA 0.637 5.164 4.527 -0.000 0.000 0.308 93 F C -0.728 175.126 175.800 0.090 0.000 1.097 93 F CA -1.435 56.599 58.000 0.056 0.000 0.953 93 F CB 2.435 41.442 39.000 0.012 0.000 1.287 93 F HN 0.550 nan 8.300 nan 0.000 0.446 94 E N 0.080 120.451 120.200 0.284 0.000 2.392 94 E HA 0.453 4.803 4.350 -0.000 0.000 0.281 94 E C -3.361 173.331 176.600 0.153 0.000 1.088 94 E CA -2.240 54.276 56.400 0.194 0.000 0.850 94 E CB 1.686 31.492 29.700 0.176 0.000 1.267 94 E HN 0.182 nan 8.360 nan 0.000 0.438 95 P HA 0.116 nan 4.420 nan 0.000 0.262 95 P C 0.671 178.020 177.300 0.081 0.000 1.182 95 P CA 1.882 65.034 63.100 0.087 0.000 0.761 95 P CB 0.433 32.173 31.700 0.066 0.000 0.795 96 G N 0.987 109.831 108.800 0.072 0.000 2.155 96 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.257 96 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.257 96 G C -0.263 174.675 174.900 0.063 0.000 0.983 96 G CA -0.116 45.020 45.100 0.060 0.000 0.676 96 G HN 0.437 nan 8.290 nan 0.000 0.528 97 L N -0.884 120.392 121.223 0.088 0.000 2.350 97 L HA 0.758 5.098 4.340 -0.000 0.000 0.260 97 L C 0.005 176.942 176.870 0.111 0.000 1.015 97 L CA -1.340 53.553 54.840 0.089 0.000 0.821 97 L CB 1.852 43.977 42.059 0.110 0.000 1.370 97 L HN 0.130 nan 8.230 nan 0.000 0.416 98 E N 2.182 122.432 120.200 0.084 0.000 2.223 98 E HA 0.363 4.713 4.350 -0.000 0.000 0.282 98 E C -2.294 174.428 176.600 0.203 0.000 1.046 98 E CA -1.446 55.014 56.400 0.099 0.000 0.857 98 E CB 0.753 30.474 29.700 0.035 0.000 1.055 98 E HN 0.238 nan 8.360 nan 0.000 0.409 99 P HA 0.174 nan 4.420 nan 0.000 0.276 99 P C -1.085 176.427 177.300 0.354 0.000 1.264 99 P CA 0.227 63.387 63.100 0.100 0.000 0.815 99 P CB 0.239 31.922 31.700 -0.028 0.000 1.121 100 F N -5.884 113.905 119.950 -0.269 0.000 2.919 100 F HA 0.494 5.021 4.527 -0.000 0.000 0.330 100 F C -1.660 174.089 175.800 -0.085 0.000 1.136 100 F CA -0.877 57.048 58.000 -0.125 0.000 0.901 100 F CB -0.038 38.918 39.000 -0.073 0.000 1.321 100 F HN 0.113 nan 8.300 nan 0.000 0.449 101 T N 2.428 117.023 114.554 0.069 0.000 2.906 101 T HA 0.833 5.183 4.350 -0.000 0.000 0.295 101 T C -1.110 173.665 174.700 0.125 0.000 1.061 101 T CA -0.712 61.400 62.100 0.019 0.000 1.000 101 T CB 2.033 70.904 68.868 0.006 0.000 1.103 101 T HN 0.729 nan 8.240 nan 0.000 0.486 102 L N 1.781 123.080 121.223 0.126 0.000 2.327 102 L HA 0.584 4.924 4.340 -0.000 0.000 0.258 102 L C -0.257 176.653 176.870 0.066 0.000 1.024 102 L CA -1.142 53.772 54.840 0.123 0.000 0.825 102 L CB 2.049 44.218 42.059 0.182 0.000 1.386 102 L HN 0.470 nan 8.230 nan 0.000 0.417 103 N N 0.572 119.297 118.700 0.043 0.000 2.426 103 N HA 0.525 5.265 4.740 -0.000 0.000 0.257 103 N C -0.737 174.768 175.510 -0.008 0.000 1.002 103 N CA 0.072 53.132 53.050 0.016 0.000 0.942 103 N CB 1.568 40.062 38.487 0.012 0.000 1.112 103 N HN 0.783 nan 8.380 nan 0.000 0.499 104 G N 1.874 110.658 108.800 -0.026 0.000 2.695 104 G HA2 0.268 4.228 3.960 -0.000 0.000 0.290 104 G HA3 0.268 4.228 3.960 -0.000 0.000 0.290 104 G C -0.563 174.287 174.900 -0.082 0.000 1.410 104 G CA -0.458 44.591 45.100 -0.085 0.000 0.844 104 G HN 0.417 nan 8.290 nan 0.000 0.478 105 D N -1.270 119.031 120.400 -0.164 0.000 2.379 105 D HA 0.270 4.910 4.640 -0.000 0.000 0.208 105 D C -0.614 175.767 176.300 0.136 0.000 1.065 105 D CA 0.904 54.900 54.000 -0.006 0.000 0.848 105 D CB 0.223 41.072 40.800 0.082 0.000 0.949 105 D HN 0.462 nan 8.370 nan 0.000 0.509 106 Y N -2.682 117.523 120.300 -0.160 0.000 2.601 106 Y HA 0.199 4.749 4.550 -0.000 0.000 0.354 106 Y C -1.436 174.372 175.900 -0.153 0.000 1.270 106 Y CA -1.485 56.496 58.100 -0.198 0.000 1.386 106 Y CB -0.310 37.797 38.460 -0.588 0.000 1.362 106 Y HN -0.306 nan 8.280 nan 0.000 0.504 107 I N 4.445 125.052 120.570 0.062 0.000 2.662 107 I HA 0.268 4.438 4.170 -0.000 0.000 0.285 107 I C 0.690 176.825 176.117 0.032 0.000 1.161 107 I CA -0.601 60.715 61.300 0.025 0.000 1.415 107 I CB 0.324 38.374 38.000 0.083 0.000 1.385 107 I HN 0.576 nan 8.210 nan 0.000 0.552 108 V N 2.861 122.770 119.914 -0.009 0.000 2.785 108 V HA 0.284 4.404 4.120 -0.000 0.000 0.300 108 V C 0.533 176.668 176.094 0.068 0.000 1.062 108 V CA -0.726 61.592 62.300 0.031 0.000 1.029 108 V CB 1.162 32.984 31.823 -0.000 0.000 1.024 108 V HN 0.878 nan 8.190 nan 0.000 0.477 109 D N 1.447 121.888 120.400 0.068 0.000 2.723 109 D HA -0.170 4.470 4.640 -0.000 0.000 0.236 109 D C 1.081 177.447 176.300 0.110 0.000 1.138 109 D CA 1.412 55.465 54.000 0.088 0.000 0.676 109 D CB -1.017 39.857 40.800 0.124 0.000 1.069 109 D HN 1.178 nan 8.370 nan 0.000 0.430 110 S N -1.674 114.038 115.700 0.020 0.000 2.653 110 S HA 0.352 4.822 4.470 -0.000 0.000 0.259 110 S C 0.096 174.569 174.600 -0.212 0.000 1.076 110 S CA -0.322 57.914 58.200 0.062 0.000 1.051 110 S CB 1.294 64.465 63.200 -0.048 0.000 0.994 110 S HN 0.147 nan 8.310 nan 0.000 0.552 111 L N 2.255 123.218 121.223 -0.433 0.000 2.591 111 L HA 0.531 4.871 4.340 -0.000 0.000 0.257 111 L C -2.817 173.695 176.870 -0.596 0.000 0.935 111 L CA -1.378 52.989 54.840 -0.789 0.000 0.873 111 L CB 1.742 43.392 42.059 -0.680 0.000 1.397 111 L HN -0.126 nan 8.230 nan 0.000 0.414 112 P HA -0.012 nan 4.420 nan 0.000 0.256 112 P C 0.563 177.726 177.300 -0.228 0.000 1.173 112 P CA 0.509 63.339 63.100 -0.450 0.000 0.768 112 P CB 0.444 31.853 31.700 -0.485 0.000 0.758 113 S N 2.870 118.550 115.700 -0.034 0.000 2.520 113 S HA -0.189 4.281 4.470 -0.000 0.000 0.249 113 S C 1.620 176.206 174.600 -0.024 0.000 0.983 113 S CA 0.523 58.803 58.200 0.134 0.000 0.958 113 S CB -0.868 62.447 63.200 0.192 0.000 0.750 113 S HN 0.380 nan 8.310 nan 0.000 0.527 114 L N 1.160 122.244 121.223 -0.231 0.000 2.265 114 L HA 0.043 4.383 4.340 -0.000 0.000 0.215 114 L C 1.944 178.649 176.870 -0.275 0.000 1.117 114 L CA 1.130 55.769 54.840 -0.334 0.000 0.782 114 L CB -0.668 41.082 42.059 -0.515 0.000 0.914 114 L HN 0.239 nan 8.230 nan 0.000 0.441 115 I N -0.496 119.854 120.570 -0.368 0.000 2.118 115 I HA -0.321 3.849 4.170 -0.000 0.000 0.241 115 I C 1.953 177.664 176.117 -0.676 0.000 1.070 115 I CA 1.729 62.668 61.300 -0.602 0.000 1.327 115 I CB -1.493 35.870 38.000 -1.061 0.000 1.034 115 I HN 0.304 nan 8.210 nan 0.000 0.405 116 Y N 0.880 120.945 120.300 -0.392 0.000 2.471 116 Y HA 0.118 4.668 4.550 -0.000 0.000 0.286 116 Y C 1.221 176.872 175.900 -0.415 0.000 1.188 116 Y CA -0.577 57.263 58.100 -0.434 0.000 1.286 116 Y CB -1.516 36.508 38.460 -0.726 0.000 1.072 116 Y HN -0.025 nan 8.280 nan 0.000 0.517 117 T N 1.598 115.896 114.554 -0.427 0.000 2.908 117 T HA -0.108 4.242 4.350 -0.000 0.000 0.301 117 T C 0.201 174.432 174.700 -0.782 0.000 1.019 117 T CA 0.009 61.671 62.100 -0.730 0.000 1.152 117 T CB 0.352 68.436 68.868 -1.307 0.000 0.966 117 T HN 0.198 nan 8.240 nan 0.000 0.540 118 D N 2.503 122.597 120.400 -0.510 0.000 2.631 118 D HA 0.153 4.792 4.640 -0.000 0.000 0.227 118 D C 0.665 176.790 176.300 -0.292 0.000 1.146 118 D CA -0.784 53.031 54.000 -0.309 0.000 1.009 118 D CB -0.593 40.105 40.800 -0.169 0.000 1.057 118 D HN 0.497 nan 8.370 nan 0.000 0.509 119 F N 1.188 121.058 119.950 -0.133 0.000 2.147 119 F HA -0.246 4.281 4.527 -0.000 0.000 0.301 119 F C 2.233 177.956 175.800 -0.128 0.000 1.084 119 F CA 0.848 58.767 58.000 -0.136 0.000 1.268 119 F CB -0.069 38.784 39.000 -0.245 0.000 1.009 119 F HN 0.174 nan 8.300 nan 0.000 0.486 120 K N 0.331 120.755 120.400 0.040 0.000 2.160 120 K HA -0.148 4.172 4.320 -0.000 0.000 0.206 120 K C 1.808 178.376 176.600 -0.052 0.000 1.047 120 K CA 1.205 57.484 56.287 -0.013 0.000 0.930 120 K CB -0.206 32.279 32.500 -0.025 0.000 0.720 120 K HN 0.180 nan 8.250 nan 0.000 0.450 121 R N -0.449 120.000 120.500 -0.086 0.000 2.290 121 R HA 0.127 4.467 4.340 -0.000 0.000 0.197 121 R C 1.864 177.982 176.300 -0.303 0.000 0.913 121 R CA 0.285 56.307 56.100 -0.129 0.000 1.040 121 R CB -0.531 29.729 30.300 -0.068 0.000 0.992 121 R HN 0.155 nan 8.270 nan 0.000 0.500 122 L N 1.869 122.922 121.223 -0.284 0.000 2.168 122 L HA 0.007 4.347 4.340 -0.000 0.000 0.203 122 L C 2.223 178.830 176.870 -0.437 0.000 1.078 122 L CA 1.508 56.056 54.840 -0.487 0.000 0.780 122 L CB -0.371 41.466 42.059 -0.370 0.000 0.939 122 L HN 0.187 nan 8.230 nan 0.000 0.451 123 S N -0.273 115.440 115.700 0.023 0.000 2.387 123 S HA -0.123 4.347 4.470 -0.000 0.000 0.230 123 S C -0.295 174.301 174.600 -0.007 0.000 1.035 123 S CA 1.261 59.612 58.200 0.252 0.000 1.014 123 S CB -2.121 61.276 63.200 0.328 0.000 0.836 123 S HN 0.317 nan 8.310 nan 0.000 0.466 124 P HA -0.162 nan 4.420 nan 0.000 0.216 124 P C 1.090 178.350 177.300 -0.067 0.000 1.167 124 P CA 1.581 64.583 63.100 -0.163 0.000 0.914 124 P CB -0.345 31.213 31.700 -0.237 0.000 0.793 125 Y N -5.327 115.056 120.300 0.138 0.000 2.583 125 Y HA 0.465 5.015 4.550 -0.000 0.000 0.294 125 Y C 0.330 176.354 175.900 0.207 0.000 1.170 125 Y CA -1.233 56.948 58.100 0.135 0.000 1.265 125 Y CB -1.038 37.490 38.460 0.113 0.000 1.119 125 Y HN -0.055 nan 8.280 nan 0.000 0.522 126 Y N 1.315 121.582 120.300 -0.054 0.000 2.914 126 Y HA 0.558 5.108 4.550 -0.000 0.000 0.315 126 Y C -1.020 174.707 175.900 -0.288 0.000 1.345 126 Y CA -1.888 56.113 58.100 -0.164 0.000 1.121 126 Y CB 1.595 39.879 38.460 -0.292 0.000 1.363 126 Y HN 0.201 nan 8.280 nan 0.000 0.566 127 D N -1.052 119.068 120.400 -0.467 0.000 2.747 127 D HA 0.350 4.990 4.640 -0.000 0.000 0.218 127 D C -2.044 173.872 176.300 -0.640 0.000 1.230 127 D CA -0.497 53.264 54.000 -0.400 0.000 0.774 127 D CB 0.167 40.880 40.800 -0.145 0.000 1.667 127 D HN 0.094 nan 8.370 nan 0.000 0.499 128 F N 1.033 121.006 119.950 0.039 0.000 2.427 128 F HA 0.548 5.075 4.527 -0.000 0.000 0.348 128 F C -0.403 175.377 175.800 -0.032 0.000 1.125 128 F CA -1.083 56.917 58.000 -0.001 0.000 0.989 128 F CB 1.060 40.017 39.000 -0.072 0.000 1.165 128 F HN 0.196 nan 8.300 nan 0.000 0.442 129 I N 1.893 122.516 120.570 0.088 0.000 2.396 129 I HA 0.262 4.432 4.170 -0.000 0.000 0.292 129 I C 0.492 176.611 176.117 0.004 0.000 0.999 129 I CA -0.198 61.121 61.300 0.032 0.000 1.310 129 I CB 1.542 39.542 38.000 -0.000 0.000 1.404 129 I HN 0.581 nan 8.210 nan 0.000 0.496 130 S N 5.549 121.242 115.700 -0.011 0.000 2.537 130 S HA 0.628 5.098 4.470 -0.000 0.000 0.275 130 S C -0.272 174.298 174.600 -0.051 0.000 1.272 130 S CA -0.505 57.671 58.200 -0.041 0.000 1.050 130 S CB 0.500 63.679 63.200 -0.036 0.000 0.961 130 S HN 0.537 nan 8.310 nan 0.000 0.496 131 V N 2.116 121.983 119.914 -0.079 0.000 2.666 131 V HA 0.727 4.847 4.120 -0.000 0.000 0.261 131 V C 0.609 176.655 176.094 -0.081 0.000 0.892 131 V CA -0.192 62.060 62.300 -0.079 0.000 0.937 131 V CB -0.453 31.309 31.823 -0.102 0.000 1.063 131 V HN 1.418 nan 8.190 nan 0.000 0.494 132 G N 2.670 111.438 108.800 -0.053 0.000 2.740 132 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.250 132 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.250 132 G C -0.301 174.574 174.900 -0.042 0.000 1.358 132 G CA 0.241 45.320 45.100 -0.035 0.000 0.897 132 G HN 0.961 nan 8.290 nan 0.000 0.567 133 R N -0.800 119.695 120.500 -0.008 0.000 2.771 133 R HA 0.790 5.130 4.340 -0.000 0.000 0.274 133 R C -0.416 175.921 176.300 0.062 0.000 0.987 133 R CA -0.371 55.736 56.100 0.012 0.000 0.908 133 R CB 2.377 32.679 30.300 0.002 0.000 1.213 133 R HN 0.776 nan 8.270 nan 0.000 0.468 134 T N 0.256 114.883 114.554 0.122 0.000 2.618 134 T HA 0.453 4.803 4.350 -0.000 0.000 0.293 134 T C -0.932 173.836 174.700 0.112 0.000 1.093 134 T CA -1.025 61.162 62.100 0.144 0.000 1.061 134 T CB 1.245 70.266 68.868 0.254 0.000 1.498 134 T HN 0.266 nan 8.240 nan 0.000 0.494 135 R N 1.128 121.669 120.500 0.069 0.000 2.288 135 R HA 0.513 4.853 4.340 -0.000 0.000 0.326 135 R C -1.203 175.067 176.300 -0.050 0.000 0.959 135 R CA -0.603 55.503 56.100 0.010 0.000 0.834 135 R CB 0.785 31.082 30.300 -0.004 0.000 1.157 135 R HN 0.399 nan 8.270 nan 0.000 0.470 136 I N 2.282 122.810 120.570 -0.070 0.000 2.390 136 I HA 0.210 4.380 4.170 -0.000 0.000 0.283 136 I C 0.421 176.472 176.117 -0.110 0.000 1.016 136 I CA -0.591 60.617 61.300 -0.153 0.000 1.151 136 I CB 1.147 39.028 38.000 -0.199 0.000 1.293 136 I HN 0.790 nan 8.210 nan 0.000 0.458 137 A N 5.490 128.252 122.820 -0.097 0.000 2.301 137 A HA -0.187 4.133 4.320 -0.000 0.000 0.283 137 A C 0.888 178.449 177.584 -0.039 0.000 1.419 137 A CA 0.775 52.778 52.037 -0.057 0.000 0.730 137 A CB -1.571 17.403 19.000 -0.043 0.000 1.161 137 A HN 0.956 nan 8.150 nan 0.000 0.356 138 D N -0.850 119.530 120.400 -0.033 0.000 2.730 138 D HA -0.204 4.436 4.640 -0.000 0.000 0.227 138 D C 0.310 176.595 176.300 -0.025 0.000 1.196 138 D CA 2.107 56.094 54.000 -0.021 0.000 0.620 138 D CB -0.409 40.386 40.800 -0.007 0.000 1.012 138 D HN 0.897 nan 8.370 nan 0.000 0.411 139 R N -0.309 120.166 120.500 -0.041 0.000 2.707 139 R HA 0.422 4.762 4.340 -0.000 0.000 0.272 139 R C -0.722 175.554 176.300 -0.040 0.000 1.011 139 R CA -1.056 55.011 56.100 -0.055 0.000 0.893 139 R CB 1.191 31.424 30.300 -0.110 0.000 1.233 139 R HN 0.057 nan 8.270 nan 0.000 0.464 140 L N 2.538 123.739 121.223 -0.037 0.000 2.278 140 L HA 0.374 4.714 4.340 -0.000 0.000 0.287 140 L C -1.008 175.852 176.870 -0.018 0.000 1.072 140 L CA 0.008 54.838 54.840 -0.016 0.000 0.819 140 L CB 0.332 42.381 42.059 -0.016 0.000 1.176 140 L HN 0.602 nan 8.230 nan 0.000 0.435 141 C N 3.302 122.618 119.300 0.027 0.000 2.595 141 C HA 0.725 5.185 4.460 -0.000 0.000 0.338 141 C C 0.055 175.068 174.990 0.038 0.000 1.219 141 C CA -0.733 58.313 59.018 0.047 0.000 1.811 141 C CB 1.391 29.224 27.740 0.156 0.000 2.313 141 C HN 0.788 nan 8.230 nan 0.000 0.499 142 E N 0.780 120.978 120.200 -0.003 0.000 2.149 142 E HA 0.461 4.811 4.350 -0.000 0.000 0.255 142 E C -0.943 175.579 176.600 -0.131 0.000 0.888 142 E CA -0.282 56.084 56.400 -0.055 0.000 0.742 142 E CB 0.471 30.131 29.700 -0.066 0.000 1.164 142 E HN 0.439 nan 8.360 nan 0.000 0.422 143 V N 6.140 125.923 119.914 -0.218 0.000 2.529 143 V HA 0.203 4.323 4.120 -0.000 0.000 0.292 143 V C 0.551 176.457 176.094 -0.313 0.000 1.028 143 V CA 0.241 62.260 62.300 -0.469 0.000 1.074 143 V CB -0.049 31.424 31.823 -0.583 0.000 0.958 143 V HN 0.666 nan 8.190 nan 0.000 0.481 144 I N 5.072 125.456 120.570 -0.309 0.000 2.647 144 I HA 0.558 4.728 4.170 -0.000 0.000 0.295 144 I C -0.117 175.923 176.117 -0.128 0.000 1.078 144 I CA -0.760 60.439 61.300 -0.167 0.000 1.048 144 I CB 2.382 40.313 38.000 -0.115 0.000 1.239 144 I HN 0.532 nan 8.210 nan 0.000 0.421 145 R N 4.405 124.875 120.500 -0.050 0.000 2.589 145 R HA 0.782 5.122 4.340 -0.000 0.000 0.293 145 R C -1.665 174.685 176.300 0.083 0.000 0.963 145 R CA -0.501 55.603 56.100 0.006 0.000 0.905 145 R CB 1.942 32.231 30.300 -0.019 0.000 1.144 145 R HN 0.449 nan 8.270 nan 0.000 0.459 146 V N 4.334 124.339 119.914 0.151 0.000 2.555 146 V HA 0.602 4.722 4.120 -0.000 0.000 0.302 146 V C -0.572 175.579 176.094 0.094 0.000 1.038 146 V CA -0.673 61.734 62.300 0.179 0.000 0.887 146 V CB 1.873 33.940 31.823 0.407 0.000 0.991 146 V HN 0.535 nan 8.190 nan 0.000 0.434 147 V N 1.935 121.783 119.914 -0.109 0.000 3.120 147 V HA 0.774 4.894 4.120 -0.000 0.000 0.303 147 V C 0.027 175.788 176.094 -0.556 0.000 1.238 147 V CA -0.749 61.432 62.300 -0.200 0.000 1.008 147 V CB 2.195 33.946 31.823 -0.121 0.000 1.064 147 V HN 1.070 nan 8.190 nan 0.000 0.434 148 A N 1.955 124.499 122.820 -0.459 0.000 2.354 148 A HA 0.616 4.936 4.320 -0.000 0.000 0.269 148 A C 1.024 178.458 177.584 -0.249 0.000 1.109 148 A CA -0.062 51.663 52.037 -0.519 0.000 0.800 148 A CB 0.557 19.427 19.000 -0.216 0.000 1.045 148 A HN 0.928 nan 8.150 nan 0.000 0.489 149 R N 1.174 121.577 120.500 -0.161 0.000 2.103 149 R HA -0.194 4.146 4.340 -0.000 0.000 0.234 149 R C 1.390 177.677 176.300 -0.022 0.000 1.132 149 R CA 2.787 58.854 56.100 -0.054 0.000 0.925 149 R CB -0.487 29.828 30.300 0.024 0.000 0.842 149 R HN 0.907 nan 8.270 nan 0.000 0.430 150 D N -1.488 118.917 120.400 0.008 0.000 2.309 150 D HA 0.022 4.662 4.640 -0.000 0.000 0.212 150 D C 0.989 177.309 176.300 0.033 0.000 0.968 150 D CA 1.119 55.144 54.000 0.041 0.000 0.882 150 D CB -0.496 40.354 40.800 0.083 0.000 0.918 150 D HN 0.504 nan 8.370 nan 0.000 0.503 151 G N -0.260 108.540 108.800 0.000 0.000 2.182 151 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.248 151 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.248 151 G C 0.902 175.808 174.900 0.010 0.000 1.042 151 G CA 1.022 46.118 45.100 -0.006 0.000 0.775 151 G HN 0.613 nan 8.290 nan 0.000 0.501 152 T N -2.796 111.778 114.554 0.035 0.000 2.983 152 T HA 0.326 4.676 4.350 -0.000 0.000 0.250 152 T C 1.536 176.208 174.700 -0.047 0.000 1.037 152 T CA 0.954 63.083 62.100 0.048 0.000 1.142 152 T CB 0.431 69.410 68.868 0.186 0.000 0.876 152 T HN 0.457 nan 8.240 nan 0.000 0.455 153 R N 0.058 120.535 120.500 -0.038 0.000 2.668 153 R HA 0.553 4.893 4.340 -0.000 0.000 0.268 153 R C 0.340 176.489 176.300 -0.252 0.000 1.232 153 R CA -0.613 55.353 56.100 -0.223 0.000 1.166 153 R CB -0.163 30.106 30.300 -0.052 0.000 1.179 153 R HN 0.370 nan 8.270 nan 0.000 0.606 154 Y N -1.208 118.785 120.300 -0.511 0.000 2.555 154 Y HA 0.163 4.713 4.550 -0.000 0.000 0.447 154 Y C 0.959 176.821 175.900 -0.063 0.000 1.389 154 Y CA 0.137 58.055 58.100 -0.303 0.000 2.017 154 Y CB 0.479 38.697 38.460 -0.404 0.000 1.787 154 Y HN 0.400 nan 8.280 nan 0.000 0.655 155 S N -1.551 114.245 115.700 0.159 0.000 2.579 155 S HA 0.531 5.001 4.470 -0.000 0.000 0.272 155 S C -2.103 172.496 174.600 -0.002 0.000 1.141 155 S CA -0.517 57.756 58.200 0.121 0.000 0.843 155 S CB 0.805 64.053 63.200 0.079 0.000 1.122 155 S HN 0.409 nan 8.310 nan 0.000 0.468 156 Y N 1.521 121.954 120.300 0.221 0.000 2.477 156 Y HA 0.631 5.181 4.550 -0.000 0.000 0.347 156 Y C -0.351 175.604 175.900 0.092 0.000 0.981 156 Y CA -0.840 57.369 58.100 0.182 0.000 1.033 156 Y CB 1.933 40.515 38.460 0.204 0.000 1.245 156 Y HN 0.498 nan 8.280 nan 0.000 0.455 157 I N 4.453 125.179 120.570 0.260 0.000 2.466 157 I HA 0.267 4.437 4.170 -0.000 0.000 0.279 157 I C -1.089 174.976 176.117 -0.087 0.000 1.033 157 I CA -0.690 60.592 61.300 -0.030 0.000 1.123 157 I CB 1.438 39.361 38.000 -0.127 0.000 1.237 157 I HN 0.273 nan 8.210 nan 0.000 0.460 158 V N 6.677 126.521 119.914 -0.116 0.000 2.539 158 V HA 0.434 4.554 4.120 -0.000 0.000 0.292 158 V C -0.947 175.055 176.094 -0.154 0.000 1.045 158 V CA -0.219 62.090 62.300 0.015 0.000 0.945 158 V CB 1.947 33.792 31.823 0.037 0.000 0.993 158 V HN 0.651 nan 8.190 nan 0.000 0.464 159 W N 7.686 129.001 121.300 0.025 0.000 2.351 159 W HA 0.352 5.011 4.660 -0.000 0.000 0.320 159 W C 0.045 176.540 176.519 -0.039 0.000 0.947 159 W CA -0.657 56.682 57.345 -0.010 0.000 1.565 159 W CB 1.476 30.926 29.460 -0.016 0.000 1.409 159 W HN 0.591 nan 8.180 nan 0.000 0.399 160 M N 2.453 122.095 119.600 0.070 0.000 2.233 160 M HA 0.087 4.567 4.480 -0.000 0.000 0.350 160 M C 0.155 176.438 176.300 -0.029 0.000 1.176 160 M CA 0.536 55.836 55.300 0.001 0.000 1.150 160 M CB 0.663 33.232 32.600 -0.052 0.000 1.530 160 M HN 0.081 nan 8.290 nan 0.000 0.459 161 D N 2.640 122.980 120.400 -0.100 0.000 2.308 161 D HA 0.113 4.753 4.640 -0.000 0.000 0.251 161 D C 0.972 177.197 176.300 -0.126 0.000 1.127 161 D CA 0.104 54.002 54.000 -0.171 0.000 0.876 161 D CB 1.421 41.988 40.800 -0.389 0.000 1.176 161 D HN 0.769 nan 8.370 nan 0.000 0.446 162 T N 1.583 116.078 114.554 -0.098 0.000 2.622 162 T HA -0.206 4.144 4.350 -0.000 0.000 0.266 162 T C 1.391 176.053 174.700 -0.062 0.000 1.047 162 T CA 0.898 62.957 62.100 -0.068 0.000 1.159 162 T CB -0.243 68.595 68.868 -0.050 0.000 0.863 162 T HN 0.417 nan 8.240 nan 0.000 0.422 163 E N 2.045 122.204 120.200 -0.069 0.000 1.997 163 E HA -0.127 4.223 4.350 -0.000 0.000 0.201 163 E C 2.884 179.477 176.600 -0.010 0.000 1.011 163 E CA 1.883 58.265 56.400 -0.031 0.000 0.847 163 E CB -0.863 28.827 29.700 -0.015 0.000 0.787 163 E HN 0.755 nan 8.360 nan 0.000 0.472 164 S N 0.232 115.926 115.700 -0.011 0.000 2.428 164 S HA -0.062 4.408 4.470 -0.000 0.000 0.230 164 S C 0.757 175.365 174.600 0.014 0.000 1.014 164 S CA 1.141 59.381 58.200 0.067 0.000 0.957 164 S CB 0.060 63.423 63.200 0.272 0.000 0.784 164 S HN 0.162 nan 8.310 nan 0.000 0.499 165 K N -0.643 119.724 120.400 -0.055 0.000 3.548 165 K HA -0.060 4.260 4.320 -0.000 0.000 0.296 165 K C -0.556 176.004 176.600 -0.066 0.000 1.324 165 K CA 0.811 57.062 56.287 -0.059 0.000 0.976 165 K CB -2.376 30.101 32.500 -0.039 0.000 1.294 165 K HN 0.505 nan 8.250 nan 0.000 0.464 166 L N 2.941 124.122 121.223 -0.069 0.000 2.319 166 L HA 0.248 4.588 4.340 -0.000 0.000 0.280 166 L C -1.653 175.185 176.870 -0.052 0.000 1.099 166 L CA -1.906 52.896 54.840 -0.063 0.000 0.828 166 L CB 0.293 42.370 42.059 0.029 0.000 1.150 166 L HN -0.097 nan 8.230 nan 0.000 0.442 167 P HA -0.073 nan 4.420 nan 0.000 0.262 167 P C -0.021 177.375 177.300 0.159 0.000 1.182 167 P CA 0.057 63.215 63.100 0.096 0.000 0.761 167 P CB 0.919 32.688 31.700 0.115 0.000 0.795 168 M N 2.058 121.718 119.600 0.101 0.000 2.514 168 M HA 0.169 4.649 4.480 -0.000 0.000 0.258 168 M C 0.977 177.223 176.300 -0.090 0.000 1.159 168 M CA 0.653 55.949 55.300 -0.006 0.000 1.116 168 M CB -0.402 32.161 32.600 -0.061 0.000 1.333 168 M HN 0.436 nan 8.290 nan 0.000 0.487 169 R N -0.021 120.546 120.500 0.112 0.000 2.633 169 R HA 0.526 4.866 4.340 -0.000 0.000 0.256 169 R C -2.263 174.342 176.300 0.509 0.000 1.131 169 R CA -0.208 55.954 56.100 0.104 0.000 0.994 169 R CB 1.752 31.892 30.300 -0.267 0.000 1.261 169 R HN -0.094 nan 8.270 nan 0.000 0.446 170 V N 3.583 123.801 119.914 0.507 0.000 2.638 170 V HA 0.449 4.569 4.120 -0.000 0.000 0.306 170 V C -1.162 175.223 176.094 0.484 0.000 1.052 170 V CA -0.705 61.892 62.300 0.494 0.000 0.885 170 V CB 2.142 34.148 31.823 0.304 0.000 0.999 170 V HN 0.748 nan 8.190 nan 0.000 0.424 171 D N 3.228 123.948 120.400 0.533 0.000 2.375 171 D HA 0.536 5.176 4.640 -0.000 0.000 0.247 171 D C -0.734 175.780 176.300 0.357 0.000 1.061 171 D CA -0.283 53.963 54.000 0.410 0.000 0.834 171 D CB 2.257 43.300 40.800 0.406 0.000 1.247 171 D HN 0.341 nan 8.370 nan 0.000 0.489 172 L N 3.262 124.601 121.223 0.194 0.000 2.275 172 L HA 0.498 4.838 4.340 -0.000 0.000 0.288 172 L C -1.368 175.432 176.870 -0.116 0.000 1.046 172 L CA -0.157 54.632 54.840 -0.084 0.000 0.805 172 L CB 0.467 42.461 42.059 -0.108 0.000 1.193 172 L HN 0.298 nan 8.230 nan 0.000 0.426 173 L N 3.580 124.708 121.223 -0.159 0.000 2.381 173 L HA 0.529 4.869 4.340 -0.000 0.000 0.268 173 L C -0.847 175.919 176.870 -0.172 0.000 0.997 173 L CA -1.158 53.613 54.840 -0.116 0.000 0.818 173 L CB 2.018 44.073 42.059 -0.007 0.000 1.310 173 L HN 0.613 nan 8.230 nan 0.000 0.416 174 D N 0.186 120.496 120.400 -0.151 0.000 2.329 174 D HA 0.240 4.880 4.640 -0.000 0.000 0.246 174 D C 0.869 177.196 176.300 0.046 0.000 1.111 174 D CA -0.682 53.292 54.000 -0.042 0.000 0.941 174 D CB 0.880 41.661 40.800 -0.031 0.000 1.169 174 D HN 0.360 nan 8.370 nan 0.000 0.441 175 R N 0.332 120.891 120.500 0.099 0.000 2.178 175 R HA -0.212 4.128 4.340 -0.000 0.000 0.257 175 R C 1.094 177.411 176.300 0.028 0.000 1.163 175 R CA 1.995 58.126 56.100 0.052 0.000 0.981 175 R CB -0.446 29.875 30.300 0.036 0.000 0.878 175 R HN 0.579 nan 8.270 nan 0.000 0.454 176 D N -1.515 118.899 120.400 0.023 0.000 2.084 176 D HA -0.097 4.543 4.640 -0.000 0.000 0.194 176 D C 1.473 177.781 176.300 0.014 0.000 0.990 176 D CA 1.995 56.004 54.000 0.014 0.000 0.826 176 D CB -0.081 40.725 40.800 0.010 0.000 0.971 176 D HN 0.538 nan 8.370 nan 0.000 0.453 177 G N -0.158 108.649 108.800 0.012 0.000 2.559 177 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.202 177 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.202 177 G C -0.106 174.803 174.900 0.016 0.000 0.992 177 G CA -0.451 44.659 45.100 0.017 0.000 0.764 177 G HN 0.039 nan 8.290 nan 0.000 0.525 178 E N 0.979 121.180 120.200 0.001 0.000 2.349 178 E HA 0.431 4.781 4.350 -0.000 0.000 0.265 178 E C 0.177 176.767 176.600 -0.016 0.000 1.064 178 E CA -0.160 56.240 56.400 -0.001 0.000 0.886 178 E CB 1.419 31.115 29.700 -0.006 0.000 1.036 178 E HN 0.113 nan 8.360 nan 0.000 0.413 179 T N 2.541 117.098 114.554 0.005 0.000 2.738 179 T HA 0.185 4.535 4.350 -0.000 0.000 0.294 179 T C 1.338 176.025 174.700 -0.020 0.000 0.914 179 T CA -0.263 61.842 62.100 0.009 0.000 1.052 179 T CB -0.335 68.562 68.868 0.049 0.000 0.897 179 T HN 0.341 nan 8.240 nan 0.000 0.522 180 L N 3.213 124.388 121.223 -0.079 0.000 2.109 180 L HA 0.299 4.639 4.340 -0.000 0.000 0.207 180 L C 1.331 178.191 176.870 -0.017 0.000 1.086 180 L CA 0.908 55.690 54.840 -0.096 0.000 0.760 180 L CB 0.019 41.926 42.059 -0.253 0.000 0.910 180 L HN 0.647 nan 8.230 nan 0.000 0.437 181 E N -0.407 119.807 120.200 0.023 0.000 2.321 181 E HA 0.214 4.564 4.350 -0.000 0.000 0.281 181 E C -1.337 175.347 176.600 0.140 0.000 0.910 181 E CA -0.399 56.055 56.400 0.091 0.000 0.770 181 E CB 1.809 31.580 29.700 0.117 0.000 1.225 181 E HN -0.028 nan 8.360 nan 0.000 0.417 182 Q N 4.655 124.540 119.800 0.141 0.000 2.325 182 Q HA 0.337 4.677 4.340 -0.000 0.000 0.270 182 Q C -1.750 174.363 176.000 0.188 0.000 1.020 182 Q CA -0.742 55.152 55.803 0.153 0.000 0.785 182 Q CB 0.963 29.748 28.738 0.077 0.000 1.259 182 Q HN 0.482 nan 8.270 nan 0.000 0.452 183 F N 4.918 124.901 119.950 0.055 0.000 2.313 183 F HA 0.448 4.975 4.527 -0.000 0.000 0.369 183 F C -0.989 174.801 175.800 -0.017 0.000 1.109 183 F CA -0.596 57.397 58.000 -0.012 0.000 1.132 183 F CB 0.604 39.555 39.000 -0.081 0.000 1.291 183 F HN 0.483 nan 8.300 nan 0.000 0.496 184 R N 6.016 126.219 120.500 -0.495 0.000 2.437 184 R HA 0.600 4.940 4.340 -0.000 0.000 0.310 184 R C -1.561 174.461 176.300 -0.464 0.000 0.955 184 R CA -0.659 55.158 56.100 -0.471 0.000 0.851 184 R CB 1.639 31.796 30.300 -0.239 0.000 1.161 184 R HN 0.541 nan 8.270 nan 0.000 0.446 185 V N 6.034 125.682 119.914 -0.443 0.000 2.732 185 V HA 0.115 4.235 4.120 -0.000 0.000 0.297 185 V C 0.989 177.044 176.094 -0.064 0.000 1.060 185 V CA -0.138 62.059 62.300 -0.171 0.000 1.038 185 V CB 1.577 33.355 31.823 -0.076 0.000 1.003 185 V HN 0.760 nan 8.190 nan 0.000 0.481 186 I N 2.076 122.661 120.570 0.024 0.000 4.244 186 I HA 0.420 4.590 4.170 -0.000 0.000 0.318 186 I C 0.709 176.853 176.117 0.045 0.000 1.282 186 I CA 0.542 61.850 61.300 0.013 0.000 1.276 186 I CB 0.168 38.175 38.000 0.011 0.000 1.183 186 I HN 0.649 nan 8.210 nan 0.000 0.431 187 A N 0.535 123.412 122.820 0.096 0.000 2.480 187 A HA 0.539 4.859 4.320 -0.000 0.000 0.289 187 A C -1.251 176.456 177.584 0.206 0.000 1.044 187 A CA -0.341 51.770 52.037 0.122 0.000 0.761 187 A CB 1.390 20.435 19.000 0.076 0.000 1.289 187 A HN -0.017 nan 8.150 nan 0.000 0.401 188 F N 2.584 122.559 119.950 0.041 0.000 2.364 188 F HA 0.796 5.323 4.527 -0.000 0.000 0.316 188 F C 0.452 176.289 175.800 0.061 0.000 1.133 188 F CA -0.252 57.780 58.000 0.053 0.000 1.051 188 F CB 1.021 40.038 39.000 0.027 0.000 1.342 188 F HN 0.744 nan 8.300 nan 0.000 0.507 189 N N 0.586 118.902 118.700 -0.640 0.000 4.851 189 N HA 0.303 5.043 4.740 -0.000 0.000 0.190 189 N C -2.306 172.945 175.510 -0.432 0.000 1.101 189 N CA -0.173 52.670 53.050 -0.346 0.000 0.958 189 N CB 0.792 39.197 38.487 -0.137 0.000 1.570 189 N HN 0.465 nan 8.380 nan 0.000 0.601 219 K N 0.928 121.126 120.400 -0.335 0.000 2.293 219 K HA 0.674 4.994 4.320 -0.000 0.000 0.267 219 K C -1.405 175.124 176.600 -0.118 0.000 1.010 219 K CA -0.373 55.705 56.287 -0.349 0.000 0.875 219 K CB 0.460 32.870 32.500 -0.150 0.000 1.106 219 K HN 0.381 nan 8.250 nan 0.000 0.450 220 F N 0.693 120.527 119.950 -0.194 0.000 2.461 220 F HA 0.245 4.771 4.527 -0.000 0.000 0.332 220 F C 1.554 177.270 175.800 -0.141 0.000 1.073 220 F CA -1.135 56.734 58.000 -0.218 0.000 1.017 220 F CB 1.745 40.296 39.000 -0.748 0.000 1.301 220 F HN 0.486 nan 8.300 nan 0.000 0.492 221 S N 1.117 116.976 115.700 0.265 0.000 2.557 221 S HA 0.107 4.577 4.470 -0.000 0.000 0.223 221 S C -0.761 173.976 174.600 0.228 0.000 0.969 221 S CA -0.504 57.843 58.200 0.245 0.000 0.927 221 S CB -0.150 63.252 63.200 0.336 0.000 0.806 221 S HN 0.514 nan 8.310 nan 0.000 0.489 222 W N 0.215 121.497 121.300 -0.031 0.000 2.864 222 W HA 0.714 5.374 4.660 -0.000 0.000 0.343 222 W C -1.651 174.779 176.519 -0.148 0.000 1.109 222 W CA -0.981 56.131 57.345 -0.389 0.000 1.192 222 W CB 0.383 29.363 29.460 -0.800 0.000 1.426 222 W HN -0.137 nan 8.180 nan 0.000 0.529 223 T N 3.637 118.182 114.554 -0.016 0.000 3.237 223 T HA 0.249 4.599 4.350 -0.000 0.000 0.319 223 T C -2.829 171.929 174.700 0.097 0.000 1.037 223 T CA -0.945 61.150 62.100 -0.009 0.000 1.048 223 T CB 2.274 71.114 68.868 -0.047 0.000 1.081 223 T HN 0.111 nan 8.240 nan 0.000 0.455 224 P HA 0.117 nan 4.420 nan 0.000 0.269 224 P C 0.964 178.349 177.300 0.143 0.000 1.252 224 P CA -0.093 63.106 63.100 0.166 0.000 0.780 224 P CB 0.462 32.261 31.700 0.165 0.000 0.829 225 T N -0.500 114.142 114.554 0.147 0.000 3.148 225 T HA 0.072 4.422 4.350 -0.000 0.000 0.253 225 T C -0.124 174.714 174.700 0.229 0.000 1.134 225 T CA -0.192 61.998 62.100 0.150 0.000 1.051 225 T CB -0.542 68.406 68.868 0.133 0.000 0.959 225 T HN 0.466 nan 8.240 nan 0.000 0.525 226 W N 0.817 122.133 121.300 0.028 0.000 3.132 226 W HA 0.579 5.239 4.660 -0.000 0.000 0.337 226 W C -2.143 174.387 176.519 0.018 0.000 1.082 226 W CA -1.122 56.235 57.345 0.021 0.000 1.242 226 W CB 1.355 30.814 29.460 -0.002 0.000 1.354 226 W HN -0.111 nan 8.180 nan 0.000 0.461 227 L N 7.100 128.050 121.223 -0.454 0.000 2.401 227 L HA 0.385 4.725 4.340 -0.000 0.000 0.266 227 L C -1.666 174.691 176.870 -0.855 0.000 0.991 227 L CA -2.226 52.406 54.840 -0.347 0.000 0.818 227 L CB 2.102 44.161 42.059 0.001 0.000 1.321 227 L HN 0.375 nan 8.230 nan 0.000 0.413 228 P HA -0.149 nan 4.420 nan 0.000 0.247 228 P C -0.056 177.146 177.300 -0.165 0.000 1.215 228 P CA 0.595 63.560 63.100 -0.225 0.000 0.752 228 P CB -0.073 31.831 31.700 0.341 0.000 0.927 229 Q N -1.220 118.437 119.800 -0.238 0.000 2.397 229 Q HA -0.188 4.152 4.340 -0.000 0.000 0.339 229 Q C 0.423 176.192 176.000 -0.385 0.000 1.314 229 Q CA 0.601 56.271 55.803 -0.223 0.000 0.927 229 Q CB -1.506 27.131 28.738 -0.169 0.000 1.037 229 Q HN 0.467 nan 8.270 nan 0.000 0.305 230 G N 2.274 110.758 108.800 -0.527 0.000 2.977 230 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.211 230 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.211 230 G C -0.430 174.067 174.900 -0.672 0.000 0.994 230 G CA -0.172 44.180 45.100 -1.247 0.000 0.795 230 G HN 0.384 nan 8.290 nan 0.000 0.518 231 F N 2.705 122.571 119.950 -0.139 0.000 2.394 231 F HA 0.627 5.154 4.527 -0.000 0.000 0.340 231 F C 0.889 176.700 175.800 0.017 0.000 1.105 231 F CA -0.085 57.942 58.000 0.044 0.000 1.124 231 F CB 2.017 41.173 39.000 0.259 0.000 1.145 231 F HN 0.151 nan 8.300 nan 0.000 0.505 232 S N 1.285 117.057 115.700 0.121 0.000 2.473 232 S HA 0.283 4.753 4.470 -0.000 0.000 0.307 232 S C -0.538 173.855 174.600 -0.345 0.000 1.094 232 S CA -1.000 57.158 58.200 -0.071 0.000 1.070 232 S CB 1.435 64.598 63.200 -0.062 0.000 1.019 232 S HN 0.729 nan 8.310 nan 0.000 0.480 233 E N 3.212 123.045 120.200 -0.611 0.000 1.855 233 E HA 0.077 4.426 4.350 -0.000 0.000 0.259 233 E C 0.649 176.959 176.600 -0.484 0.000 1.229 233 E CA -0.295 55.513 56.400 -0.987 0.000 1.042 233 E CB -0.401 28.851 29.700 -0.747 0.000 1.079 233 E HN 0.607 nan 8.360 nan 0.000 0.434 234 V N 3.010 122.701 119.914 -0.371 0.000 2.380 234 V HA -0.266 3.854 4.120 -0.000 0.000 0.251 234 V C 0.986 176.988 176.094 -0.153 0.000 1.063 234 V CA 1.869 64.058 62.300 -0.187 0.000 1.055 234 V CB -0.905 30.852 31.823 -0.109 0.000 0.657 234 V HN 0.781 nan 8.190 nan 0.000 0.455 235 S N -1.921 113.681 115.700 -0.163 0.000 2.694 235 S HA 0.636 5.106 4.470 -0.000 0.000 0.273 235 S C -0.710 173.857 174.600 -0.054 0.000 1.180 235 S CA -0.042 58.100 58.200 -0.098 0.000 0.864 235 S CB 1.995 65.169 63.200 -0.042 0.000 1.198 235 S HN 0.922 nan 8.310 nan 0.000 0.499 236 S N -0.349 115.346 115.700 -0.008 0.000 2.615 236 S HA 0.935 5.405 4.470 -0.000 0.000 0.269 236 S C -0.998 173.698 174.600 0.161 0.000 1.161 236 S CA -0.007 58.252 58.200 0.097 0.000 0.817 236 S CB 0.999 64.097 63.200 -0.171 0.000 1.131 236 S HN 2.470 nan 8.310 nan 0.000 0.467 237 S N 0.181 116.101 115.700 0.367 0.000 2.614 237 S HA 0.641 5.110 4.470 -0.000 0.000 0.280 237 S C -1.472 173.322 174.600 0.322 0.000 1.111 237 S CA -1.051 57.307 58.200 0.263 0.000 0.847 237 S CB 1.412 64.704 63.200 0.154 0.000 1.079 237 S HN 1.123 nan 8.310 nan 0.000 0.452 238 R N 1.244 121.878 120.500 0.223 0.000 2.545 238 R HA 0.462 4.802 4.340 -0.000 0.000 0.289 238 R C -0.998 175.362 176.300 0.100 0.000 1.327 238 R CA -0.430 55.770 56.100 0.166 0.000 1.040 238 R CB 0.865 31.294 30.300 0.216 0.000 1.176 238 R HN 0.803 nan 8.270 nan 0.000 0.518 239 R N 3.190 123.732 120.500 0.070 0.000 2.828 239 R HA 0.538 4.878 4.340 -0.000 0.000 0.264 239 R C -2.460 173.860 176.300 0.032 0.000 1.022 239 R CA -2.022 54.107 56.100 0.048 0.000 1.021 239 R CB 1.957 32.282 30.300 0.041 0.000 1.163 239 R HN 0.408 nan 8.270 nan 0.000 0.494 240 P HA 0.197 nan 4.420 nan 0.000 0.288 240 P C -0.517 176.788 177.300 0.008 0.000 1.267 240 P CA -0.329 62.780 63.100 0.015 0.000 0.815 240 P CB 0.963 32.672 31.700 0.015 0.000 0.989 241 L N 4.558 125.782 121.223 0.002 0.000 2.464 241 L HA 0.227 4.567 4.340 -0.000 0.000 0.264 241 L C -1.429 175.440 176.870 -0.003 0.000 1.199 241 L CA -1.798 53.041 54.840 -0.003 0.000 0.818 241 L CB 0.205 42.259 42.059 -0.009 0.000 1.102 241 L HN 0.261 nan 8.230 nan 0.000 0.473 242 P HA 0.091 nan 4.420 nan 0.000 0.231 242 P C -0.695 176.600 177.300 -0.007 0.000 1.811 242 P CA -0.134 62.963 63.100 -0.006 0.000 1.051 242 P CB -0.200 31.496 31.700 -0.007 0.000 1.951 243 T N -2.022 112.528 114.554 -0.006 0.000 2.888 243 T HA 0.392 4.742 4.350 -0.000 0.000 0.288 243 T C 1.339 176.035 174.700 -0.006 0.000 1.063 243 T CA -0.887 61.209 62.100 -0.007 0.000 1.010 243 T CB 0.979 69.841 68.868 -0.009 0.000 1.214 243 T HN -0.177 nan 8.240 nan 0.000 0.533 244 M N 1.625 121.221 119.600 -0.006 0.000 2.374 244 M HA 0.007 4.487 4.480 -0.000 0.000 0.264 244 M C 1.290 177.587 176.300 -0.004 0.000 1.067 244 M CA 1.212 56.509 55.300 -0.005 0.000 1.103 244 M CB -1.161 31.436 32.600 -0.006 0.000 1.402 244 M HN 0.865 nan 8.290 nan 0.000 0.444 245 D N -1.588 118.809 120.400 -0.005 0.000 2.402 245 D HA -0.013 4.627 4.640 -0.000 0.000 0.216 245 D C -0.328 175.972 176.300 -0.001 0.000 1.128 245 D CA -0.096 53.902 54.000 -0.003 0.000 0.833 245 D CB -0.507 40.290 40.800 -0.005 0.000 0.971 245 D HN 0.152 nan 8.370 nan 0.000 0.503 246 N N 1.190 119.890 118.700 -0.001 0.000 2.714 246 N HA -0.229 4.511 4.740 -0.000 0.000 0.252 246 N C 0.059 175.570 175.510 0.002 0.000 1.014 246 N CA 0.412 53.463 53.050 0.002 0.000 0.735 246 N CB -1.649 36.840 38.487 0.005 0.000 0.924 246 N HN 0.571 nan 8.380 nan 0.000 0.540 247 M N 1.508 121.107 119.600 -0.002 0.000 2.338 247 M HA 0.028 4.508 4.480 -0.000 0.000 0.360 247 M C -1.883 174.415 176.300 -0.002 0.000 1.547 247 M CA -0.286 55.012 55.300 -0.005 0.000 1.001 247 M CB 0.576 33.169 32.600 -0.012 0.000 2.008 247 M HN -0.019 nan 8.290 nan 0.000 0.464 248 P HA 0.224 nan 4.420 nan 0.000 0.279 248 P C -1.273 176.023 177.300 -0.007 0.000 1.239 248 P CA -0.108 62.997 63.100 0.009 0.000 0.789 248 P CB 1.055 32.770 31.700 0.026 0.000 0.933 249 I N 1.993 122.557 120.570 -0.010 0.000 2.466 249 I HA 0.273 4.443 4.170 -0.000 0.000 0.289 249 I C -0.257 175.834 176.117 -0.042 0.000 1.026 249 I CA -0.901 60.376 61.300 -0.039 0.000 1.078 249 I CB 1.824 39.803 38.000 -0.034 0.000 1.249 249 I HN 0.269 nan 8.210 nan 0.000 0.429 250 E N 5.130 125.260 120.200 -0.117 0.000 2.216 250 E HA 0.466 4.816 4.350 -0.000 0.000 0.279 250 E C -1.056 175.504 176.600 -0.068 0.000 0.997 250 E CA -0.582 55.672 56.400 -0.243 0.000 0.817 250 E CB 1.750 31.031 29.700 -0.699 0.000 1.096 250 E HN 0.453 nan 8.360 nan 0.000 0.393 251 S N 2.110 117.882 115.700 0.120 0.000 2.526 251 S HA 0.506 4.976 4.470 -0.000 0.000 0.293 251 S C -0.523 174.371 174.600 0.491 0.000 1.092 251 S CA -0.860 57.515 58.200 0.291 0.000 0.980 251 S CB 1.425 64.736 63.200 0.184 0.000 1.048 251 S HN 0.344 nan 8.310 nan 0.000 0.483 252 R N 1.702 122.512 120.500 0.518 0.000 2.468 252 R HA 0.350 4.690 4.340 -0.000 0.000 0.302 252 R C -1.481 175.070 176.300 0.419 0.000 1.041 252 R CA -0.727 55.664 56.100 0.486 0.000 0.899 252 R CB 1.299 31.979 30.300 0.633 0.000 1.167 252 R HN 0.450 nan 8.270 nan 0.000 0.483 253 L N 3.629 124.982 121.223 0.217 0.000 2.349 253 L HA 0.388 4.728 4.340 -0.000 0.000 0.275 253 L C -1.302 175.586 176.870 0.030 0.000 1.115 253 L CA 0.187 55.099 54.840 0.119 0.000 0.820 253 L CB 0.279 42.365 42.059 0.045 0.000 1.135 253 L HN 0.391 nan 8.230 nan 0.000 0.445 254 Y N 2.598 122.670 120.300 -0.380 0.000 2.662 254 Y HA 0.801 5.350 4.550 -0.000 0.000 0.335 254 Y C 0.090 175.883 175.900 -0.180 0.000 1.066 254 Y CA -0.857 56.998 58.100 -0.408 0.000 1.116 254 Y CB 2.066 39.975 38.460 -0.919 0.000 1.308 254 Y HN 0.663 nan 8.280 nan 0.000 0.502 255 S N 0.041 115.936 115.700 0.326 0.000 2.608 255 S HA 0.262 4.732 4.470 -0.000 0.000 0.285 255 S C -1.739 173.039 174.600 0.297 0.000 1.108 255 S CA -0.703 57.764 58.200 0.445 0.000 0.858 255 S CB 0.764 64.071 63.200 0.179 0.000 1.077 255 S HN 0.800 nan 8.310 nan 0.000 0.450 256 D N 1.490 121.846 120.400 -0.072 0.000 2.538 256 D HA 0.360 5.000 4.640 -0.000 0.000 0.231 256 D C 1.243 177.461 176.300 -0.137 0.000 1.229 256 D CA 0.584 54.320 54.000 -0.441 0.000 0.828 256 D CB -0.002 40.090 40.800 -1.179 0.000 1.035 256 D HN 1.268 nan 8.370 nan 0.000 0.495 257 G N 0.330 109.096 108.800 -0.057 0.000 2.299 257 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.237 257 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.237 257 G C 0.517 175.333 174.900 -0.140 0.000 1.027 257 G CA 0.451 45.495 45.100 -0.094 0.000 0.619 257 G HN 0.431 nan 8.290 nan 0.000 0.513 258 L N -0.641 120.497 121.223 -0.143 0.000 2.588 258 L HA 0.714 5.054 4.340 -0.000 0.000 0.194 258 L C 0.555 177.344 176.870 -0.134 0.000 1.070 258 L CA 0.404 55.101 54.840 -0.239 0.000 0.852 258 L CB 0.151 41.959 42.059 -0.419 0.000 1.199 258 L HN 0.156 nan 8.230 nan 0.000 0.486 259 F N 0.374 120.506 119.950 0.304 0.000 2.432 259 F HA 0.587 5.114 4.527 -0.000 0.000 0.329 259 F C 0.437 176.549 175.800 0.521 0.000 1.076 259 F CA -0.440 57.821 58.000 0.435 0.000 1.018 259 F CB 1.676 40.999 39.000 0.539 0.000 1.201 259 F HN 0.045 nan 8.300 nan 0.000 0.489 260 S N 1.994 118.074 115.700 0.634 0.000 2.569 260 S HA 0.890 5.360 4.470 -0.000 0.000 0.280 260 S C -1.249 173.566 174.600 0.359 0.000 1.111 260 S CA -0.727 57.712 58.200 0.398 0.000 0.887 260 S CB 2.253 65.596 63.200 0.238 0.000 1.095 260 S HN 0.705 nan 8.310 nan 0.000 0.476 261 F N -1.233 118.808 119.950 0.151 0.000 2.719 261 F HA 0.823 5.350 4.527 -0.000 0.000 0.309 261 F C -0.941 174.898 175.800 0.067 0.000 1.138 261 F CA -0.801 57.227 58.000 0.047 0.000 0.943 261 F CB 0.886 39.830 39.000 -0.094 0.000 1.304 261 F HN 0.806 nan 8.300 nan 0.000 0.445 262 S N 0.829 116.682 115.700 0.255 0.000 2.568 262 S HA 0.886 5.356 4.470 -0.000 0.000 0.302 262 S C -1.392 173.364 174.600 0.261 0.000 1.082 262 S CA -0.814 57.502 58.200 0.192 0.000 1.009 262 S CB 1.844 65.132 63.200 0.146 0.000 1.069 262 S HN 0.815 nan 8.310 nan 0.000 0.500 263 V N 2.948 123.009 119.914 0.245 0.000 2.378 263 V HA 0.481 4.601 4.120 -0.000 0.000 0.288 263 V C -0.756 175.407 176.094 0.116 0.000 1.016 263 V CA -0.731 61.675 62.300 0.177 0.000 0.840 263 V CB 0.985 32.975 31.823 0.278 0.000 0.994 263 V HN 0.917 nan 8.190 nan 0.000 0.431 264 N N 3.840 122.503 118.700 -0.062 0.000 2.314 264 N HA 0.675 5.415 4.740 -0.000 0.000 0.294 264 N C -1.222 174.096 175.510 -0.319 0.000 1.029 264 N CA -0.383 52.593 53.050 -0.122 0.000 0.845 264 N CB 2.924 41.383 38.487 -0.046 0.000 1.321 264 N HN 0.349 nan 8.380 nan 0.000 0.481 265 V N 1.979 121.638 119.914 -0.426 0.000 2.588 265 V HA 0.478 4.598 4.120 -0.000 0.000 0.304 265 V C -0.562 175.372 176.094 -0.266 0.000 1.042 265 V CA -0.891 61.114 62.300 -0.492 0.000 0.877 265 V CB 1.679 32.881 31.823 -1.035 0.000 0.996 265 V HN 0.882 nan 8.190 nan 0.000 0.425 266 N N 2.175 120.764 118.700 -0.184 0.000 2.416 266 N HA 0.492 5.232 4.740 -0.000 0.000 0.276 266 N C -0.711 174.743 175.510 -0.093 0.000 1.261 266 N CA -1.108 51.877 53.050 -0.108 0.000 0.790 266 N CB 1.509 39.948 38.487 -0.080 0.000 1.554 266 N HN 0.574 nan 8.380 nan 0.000 0.481 267 R N 0.504 120.966 120.500 -0.065 0.000 2.585 267 R HA 0.315 4.655 4.340 -0.000 0.000 0.275 267 R C -0.043 176.213 176.300 -0.073 0.000 1.018 267 R CA -0.077 55.983 56.100 -0.066 0.000 1.072 267 R CB 0.074 30.348 30.300 -0.044 0.000 0.953 267 R HN 0.767 nan 8.270 nan 0.000 0.419 268 A N 3.051 125.819 122.820 -0.087 0.000 2.466 268 A HA 0.215 4.535 4.320 -0.000 0.000 0.238 268 A C 0.248 177.796 177.584 -0.061 0.000 1.074 268 A CA 0.384 52.374 52.037 -0.079 0.000 0.774 268 A CB 0.368 19.314 19.000 -0.089 0.000 1.015 268 A HN 0.861 nan 8.150 nan 0.000 0.498 269 T N -1.471 113.051 114.554 -0.053 0.000 2.888 269 T HA 0.648 4.998 4.350 -0.000 0.000 0.288 269 T C -2.420 172.256 174.700 -0.039 0.000 1.063 269 T CA -1.481 60.594 62.100 -0.042 0.000 1.010 269 T CB 1.387 70.234 68.868 -0.036 0.000 1.214 269 T HN 0.233 nan 8.240 nan 0.000 0.533 270 P HA 0.147 nan 4.420 nan 0.000 0.231 270 P C 0.779 178.062 177.300 -0.029 0.000 1.158 270 P CA 0.435 63.517 63.100 -0.031 0.000 0.763 270 P CB 0.092 31.776 31.700 -0.026 0.000 0.805 271 S N -2.115 113.567 115.700 -0.030 0.000 2.559 271 S HA 0.132 4.602 4.470 -0.000 0.000 0.226 271 S C 0.578 175.159 174.600 -0.032 0.000 1.000 271 S CA -0.185 57.998 58.200 -0.028 0.000 0.948 271 S CB -0.017 63.168 63.200 -0.025 0.000 0.870 271 S HN 0.033 nan 8.310 nan 0.000 0.497 272 S N 3.551 119.229 115.700 -0.038 0.000 2.488 272 S HA 0.392 4.862 4.470 -0.000 0.000 0.278 272 S C 0.417 174.992 174.600 -0.042 0.000 1.259 272 S CA -0.371 57.803 58.200 -0.043 0.000 1.061 272 S CB 0.530 63.699 63.200 -0.052 0.000 0.910 272 S HN 0.582 nan 8.310 nan 0.000 0.491 273 T N -0.263 114.267 114.554 -0.040 0.000 2.906 273 T HA 0.470 4.820 4.350 -0.000 0.000 0.295 273 T C -1.161 173.514 174.700 -0.041 0.000 1.061 273 T CA -1.188 60.889 62.100 -0.039 0.000 1.000 273 T CB 1.077 69.925 68.868 -0.033 0.000 1.103 273 T HN 0.252 nan 8.240 nan 0.000 0.486 274 D N 2.357 122.732 120.400 -0.042 0.000 2.417 274 D HA 0.364 5.004 4.640 -0.000 0.000 0.250 274 D C 0.076 176.351 176.300 -0.040 0.000 1.166 274 D CA 0.467 54.440 54.000 -0.045 0.000 0.881 274 D CB 0.457 41.230 40.800 -0.046 0.000 1.164 274 D HN 0.300 nan 8.370 nan 0.000 0.467 275 Q N 1.409 121.184 119.800 -0.041 0.000 2.451 275 Q HA 0.645 4.985 4.340 -0.000 0.000 0.281 275 Q C -1.149 174.828 176.000 -0.038 0.000 1.099 275 Q CA -0.988 54.794 55.803 -0.035 0.000 0.806 275 Q CB 2.570 31.290 28.738 -0.030 0.000 1.419 275 Q HN 0.398 nan 8.270 nan 0.000 0.427 276 M N 2.699 122.280 119.600 -0.032 0.000 2.149 276 M HA 0.479 4.959 4.480 -0.000 0.000 0.273 276 M C -2.430 173.857 176.300 -0.021 0.000 0.972 276 M CA -0.660 54.621 55.300 -0.033 0.000 0.984 276 M CB 1.275 33.852 32.600 -0.038 0.000 1.699 276 M HN 0.480 nan 8.290 nan 0.000 0.462 277 L N 4.385 125.599 121.223 -0.015 0.000 2.410 277 L HA 0.762 5.102 4.340 -0.000 0.000 0.270 277 L C -1.494 175.382 176.870 0.009 0.000 0.983 277 L CA -0.162 54.677 54.840 -0.002 0.000 0.822 277 L CB 1.786 43.845 42.059 0.001 0.000 1.285 277 L HN 0.843 nan 8.230 nan 0.000 0.409 278 R N 2.838 123.349 120.500 0.019 0.000 2.532 278 R HA 0.739 5.079 4.340 -0.000 0.000 0.297 278 R C -1.503 174.822 176.300 0.041 0.000 0.984 278 R CA -0.351 55.773 56.100 0.039 0.000 0.884 278 R CB 1.811 32.141 30.300 0.050 0.000 1.182 278 R HN 0.743 nan 8.270 nan 0.000 0.442 279 T N 2.636 117.222 114.554 0.052 0.000 2.890 279 T HA 0.428 4.778 4.350 -0.000 0.000 0.295 279 T C 0.447 175.181 174.700 0.057 0.000 0.993 279 T CA 0.149 62.277 62.100 0.047 0.000 0.979 279 T CB 1.645 70.540 68.868 0.045 0.000 0.967 279 T HN 0.898 nan 8.240 nan 0.000 0.441 280 G N 4.167 112.990 108.800 0.039 0.000 2.672 280 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.324 280 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.324 280 G C 0.707 175.631 174.900 0.041 0.000 1.286 280 G CA 0.910 46.027 45.100 0.028 0.000 1.004 280 G HN 0.946 nan 8.290 nan 0.000 0.548 281 R N 0.360 120.915 120.500 0.090 0.000 2.391 281 R HA 0.444 4.784 4.340 -0.000 0.000 0.249 281 R C 1.081 177.515 176.300 0.225 0.000 0.957 281 R CA 0.268 56.483 56.100 0.192 0.000 1.093 281 R CB 0.225 30.660 30.300 0.224 0.000 1.156 281 R HN 0.364 nan 8.270 nan 0.000 0.526 282 R N 1.154 121.748 120.500 0.156 0.000 2.310 282 R HA 0.260 4.600 4.340 -0.000 0.000 0.324 282 R C -1.155 175.205 176.300 0.100 0.000 0.955 282 R CA -0.292 55.884 56.100 0.127 0.000 0.830 282 R CB 1.731 32.089 30.300 0.098 0.000 1.154 282 R HN 0.066 nan 8.270 nan 0.000 0.458 283 T N 3.630 118.231 114.554 0.078 0.000 2.815 283 T HA 0.259 4.609 4.350 -0.000 0.000 0.289 283 T C -0.561 174.142 174.700 0.006 0.000 1.000 283 T CA -0.457 61.662 62.100 0.032 0.000 0.958 283 T CB 1.578 70.440 68.868 -0.011 0.000 0.944 283 T HN 0.210 nan 8.240 nan 0.000 0.442 284 V N 3.401 123.317 119.914 0.002 0.000 2.311 284 V HA 0.540 4.660 4.120 -0.000 0.000 0.275 284 V C 0.245 176.321 176.094 -0.030 0.000 1.022 284 V CA -0.599 61.696 62.300 -0.008 0.000 0.830 284 V CB 1.162 32.986 31.823 0.002 0.000 1.012 284 V HN 0.871 nan 8.190 nan 0.000 0.452 285 S N 4.087 119.757 115.700 -0.050 0.000 2.456 285 S HA 0.666 5.136 4.470 -0.000 0.000 0.316 285 S C -0.140 174.420 174.600 -0.067 0.000 1.089 285 S CA -0.332 57.828 58.200 -0.066 0.000 1.101 285 S CB 1.101 64.244 63.200 -0.096 0.000 0.995 285 S HN 0.742 nan 8.310 nan 0.000 0.468 286 T N 3.782 118.299 114.554 -0.061 0.000 2.856 286 T HA 0.679 5.029 4.350 -0.000 0.000 0.283 286 T C -0.842 173.818 174.700 -0.066 0.000 1.008 286 T CA -0.619 61.443 62.100 -0.064 0.000 0.997 286 T CB 1.622 70.458 68.868 -0.054 0.000 0.992 286 T HN 0.505 nan 8.240 nan 0.000 0.454 287 S N 1.216 116.873 115.700 -0.071 0.000 2.540 287 S HA 0.638 5.108 4.470 -0.000 0.000 0.275 287 S C -0.946 173.616 174.600 -0.064 0.000 1.123 287 S CA -0.730 57.431 58.200 -0.065 0.000 0.907 287 S CB 1.715 64.876 63.200 -0.065 0.000 1.081 287 S HN 0.513 nan 8.310 nan 0.000 0.476 288 V N 3.776 123.654 119.914 -0.059 0.000 2.409 288 V HA 0.803 4.923 4.120 -0.000 0.000 0.291 288 V C -0.260 175.796 176.094 -0.064 0.000 1.020 288 V CA -0.660 61.601 62.300 -0.065 0.000 0.848 288 V CB 1.091 32.876 31.823 -0.062 0.000 0.990 288 V HN 0.967 nan 8.190 nan 0.000 0.430 289 R N 2.479 122.933 120.500 -0.077 0.000 2.728 289 R HA 0.430 4.770 4.340 -0.000 0.000 0.259 289 R C -1.338 174.874 176.300 -0.146 0.000 1.057 289 R CA -0.806 55.245 56.100 -0.082 0.000 0.908 289 R CB 1.088 31.361 30.300 -0.045 0.000 1.259 289 R HN 0.459 nan 8.270 nan 0.000 0.472 290 D N 1.665 121.967 120.400 -0.164 0.000 2.716 290 D HA -0.198 4.442 4.640 -0.000 0.000 0.239 290 D C -0.286 175.799 176.300 -0.358 0.000 1.125 290 D CA 1.698 55.537 54.000 -0.268 0.000 0.681 290 D CB -0.884 39.702 40.800 -0.358 0.000 1.070 290 D HN 0.961 nan 8.370 nan 0.000 0.432 291 N N -1.766 116.799 118.700 -0.226 0.000 2.741 291 N HA -0.272 4.468 4.740 -0.000 0.000 0.251 291 N C -0.647 174.734 175.510 -0.214 0.000 1.112 291 N CA 1.540 54.473 53.050 -0.194 0.000 0.750 291 N CB -0.601 37.776 38.487 -0.183 0.000 1.119 291 N HN 0.706 nan 8.380 nan 0.000 0.561 292 A N -0.046 122.634 122.820 -0.232 0.000 2.454 292 A HA 0.658 4.978 4.320 -0.000 0.000 0.302 292 A C -0.587 176.924 177.584 -0.122 0.000 1.079 292 A CA -0.417 51.512 52.037 -0.181 0.000 0.731 292 A CB 1.381 20.262 19.000 -0.198 0.000 1.299 292 A HN 0.369 nan 8.150 nan 0.000 0.413 293 E N 2.178 122.308 120.200 -0.116 0.000 2.121 293 E HA 0.515 4.865 4.350 -0.000 0.000 0.255 293 E C -1.355 175.162 176.600 -0.138 0.000 0.906 293 E CA -0.325 56.011 56.400 -0.107 0.000 0.745 293 E CB 0.324 29.969 29.700 -0.091 0.000 1.155 293 E HN 0.537 nan 8.360 nan 0.000 0.424 294 I N 3.983 124.474 120.570 -0.133 0.000 2.325 294 I HA 0.225 4.395 4.170 -0.000 0.000 0.291 294 I C -0.242 175.796 176.117 -0.132 0.000 1.019 294 I CA -0.361 60.835 61.300 -0.173 0.000 1.302 294 I CB 1.578 39.489 38.000 -0.149 0.000 1.401 294 I HN 0.407 nan 8.210 nan 0.000 0.485 295 T N 6.999 121.475 114.554 -0.131 0.000 2.815 295 T HA 0.491 4.841 4.350 -0.000 0.000 0.289 295 T C -0.134 174.534 174.700 -0.053 0.000 1.000 295 T CA -0.404 61.648 62.100 -0.081 0.000 0.958 295 T CB 1.000 69.831 68.868 -0.061 0.000 0.944 295 T HN 0.185 nan 8.240 nan 0.000 0.442 296 I N 4.149 124.688 120.570 -0.051 0.000 2.331 296 I HA 0.447 4.617 4.170 -0.000 0.000 0.292 296 I C -0.149 175.970 176.117 0.003 0.000 0.998 296 I CA -0.842 60.443 61.300 -0.024 0.000 1.267 296 I CB 1.135 39.066 38.000 -0.116 0.000 1.386 296 I HN 0.307 nan 8.210 nan 0.000 0.476 297 V N 5.265 125.224 119.914 0.075 0.000 2.483 297 V HA 0.973 5.093 4.120 -0.000 0.000 0.297 297 V C 0.342 176.527 176.094 0.152 0.000 1.027 297 V CA -0.336 62.014 62.300 0.083 0.000 0.855 297 V CB 1.401 33.270 31.823 0.076 0.000 0.995 297 V HN 1.084 nan 8.190 nan 0.000 0.424 298 G N 3.636 112.514 108.800 0.131 0.000 2.327 298 G HA2 0.264 4.224 3.960 -0.000 0.000 0.291 298 G HA3 0.264 4.224 3.960 -0.000 0.000 0.291 298 G C -1.185 173.805 174.900 0.151 0.000 1.290 298 G CA -0.856 44.364 45.100 0.200 0.000 0.857 298 G HN 0.565 nan 8.290 nan 0.000 0.520 299 E N 0.595 120.926 120.200 0.219 0.000 1.852 299 E HA 0.434 4.784 4.350 -0.000 0.000 0.276 299 E C -0.390 176.041 176.600 -0.281 0.000 1.163 299 E CA 0.200 56.703 56.400 0.173 0.000 1.117 299 E CB 0.112 30.079 29.700 0.446 0.000 1.124 299 E HN 0.300 nan 8.360 nan 0.000 0.458 300 L N 2.399 123.359 121.223 -0.439 0.000 2.455 300 L HA 0.457 4.797 4.340 -0.000 0.000 0.264 300 L C -2.542 173.921 176.870 -0.679 0.000 0.968 300 L CA -2.662 51.764 54.840 -0.689 0.000 0.827 300 L CB 2.357 44.099 42.059 -0.527 0.000 1.317 300 L HN 0.102 nan 8.230 nan 0.000 0.407 301 P HA 0.174 nan 4.420 nan 0.000 0.272 301 P C -2.131 175.035 177.300 -0.222 0.000 1.223 301 P CA -1.103 61.798 63.100 -0.333 0.000 0.784 301 P CB 0.449 32.014 31.700 -0.225 0.000 0.923 302 P HA -0.255 nan 4.420 nan 0.000 0.214 302 P C 1.571 178.785 177.300 -0.143 0.000 1.169 302 P CA 1.813 64.843 63.100 -0.117 0.000 0.908 302 P CB -0.298 31.361 31.700 -0.068 0.000 0.791 303 Q N -0.912 118.813 119.800 -0.126 0.000 2.156 303 Q HA -0.191 4.149 4.340 -0.000 0.000 0.211 303 Q C 2.024 177.912 176.000 -0.186 0.000 0.995 303 Q CA 2.184 57.904 55.803 -0.138 0.000 0.877 303 Q CB -2.055 26.614 28.738 -0.114 0.000 0.920 303 Q HN 0.334 nan 8.270 nan 0.000 0.416 304 T N 1.385 115.818 114.554 -0.203 0.000 2.698 304 T HA -0.006 4.344 4.350 -0.000 0.000 0.260 304 T C 1.986 176.519 174.700 -0.278 0.000 1.044 304 T CA 1.467 63.429 62.100 -0.230 0.000 1.149 304 T CB -0.454 68.282 68.868 -0.219 0.000 0.864 304 T HN 0.470 nan 8.240 nan 0.000 0.419 305 A N 1.905 124.538 122.820 -0.311 0.000 1.892 305 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 305 A C 2.178 179.615 177.584 -0.245 0.000 1.188 305 A CA 2.347 54.185 52.037 -0.331 0.000 0.631 305 A CB -0.670 18.161 19.000 -0.282 0.000 0.822 305 A HN 0.369 nan 8.150 nan 0.000 0.447 306 K N -0.089 120.191 120.400 -0.201 0.000 2.160 306 K HA -0.157 4.163 4.320 -0.000 0.000 0.206 306 K C 2.126 178.614 176.600 -0.186 0.000 1.047 306 K CA 1.923 58.109 56.287 -0.167 0.000 0.930 306 K CB -0.294 32.120 32.500 -0.144 0.000 0.720 306 K HN 0.522 nan 8.250 nan 0.000 0.450 307 R N -0.139 120.214 120.500 -0.245 0.000 2.093 307 R HA 0.064 4.404 4.340 -0.000 0.000 0.224 307 R C 2.102 178.252 176.300 -0.251 0.000 1.101 307 R CA 1.238 57.145 56.100 -0.323 0.000 0.979 307 R CB -0.160 29.820 30.300 -0.533 0.000 0.877 307 R HN 0.211 nan 8.270 nan 0.000 0.441 308 I N 0.710 121.172 120.570 -0.180 0.000 2.394 308 I HA -0.175 3.995 4.170 -0.000 0.000 0.251 308 I C 2.209 178.292 176.117 -0.056 0.000 1.136 308 I CA 1.189 62.453 61.300 -0.060 0.000 1.425 308 I CB -0.243 37.653 38.000 -0.173 0.000 1.079 308 I HN 0.260 nan 8.210 nan 0.000 0.425 309 A N -0.099 122.660 122.820 -0.102 0.000 2.169 309 A HA -0.051 4.269 4.320 -0.000 0.000 0.212 309 A C 1.995 179.552 177.584 -0.044 0.000 1.153 309 A CA 0.749 52.742 52.037 -0.073 0.000 0.756 309 A CB -0.320 18.622 19.000 -0.096 0.000 0.813 309 A HN 0.403 nan 8.150 nan 0.000 0.471 310 E N -0.302 119.859 120.200 -0.064 0.000 2.452 310 E HA 0.046 4.396 4.350 -0.000 0.000 0.197 310 E C 0.203 176.794 176.600 -0.015 0.000 1.022 310 E CA -0.068 56.303 56.400 -0.049 0.000 0.890 310 E CB 0.163 29.806 29.700 -0.095 0.000 0.918 310 E HN 0.464 nan 8.360 nan 0.000 0.496 311 N N 0.585 119.289 118.700 0.007 0.000 2.235 311 N HA 0.162 4.902 4.740 -0.000 0.000 0.231 311 N C -0.347 175.218 175.510 0.092 0.000 1.177 311 N CA 0.096 53.181 53.050 0.058 0.000 0.874 311 N CB 1.079 39.623 38.487 0.095 0.000 1.097 311 N HN 0.090 nan 8.380 nan 0.000 0.518 312 I N 2.651 123.267 120.570 0.078 0.000 2.256 312 I HA 0.050 4.220 4.170 -0.000 0.000 0.294 312 I C 0.539 176.673 176.117 0.028 0.000 1.127 312 I CA -0.404 60.935 61.300 0.064 0.000 1.247 312 I CB 0.089 38.120 38.000 0.051 0.000 1.460 312 I HN -0.091 nan 8.210 nan 0.000 0.511 313 K N 5.170 125.597 120.400 0.044 0.000 2.098 313 K HA 0.484 4.804 4.320 -0.000 0.000 0.257 313 K C -1.108 175.493 176.600 0.002 0.000 0.999 313 K CA -0.358 56.004 56.287 0.125 0.000 0.924 313 K CB 1.008 33.584 32.500 0.127 0.000 1.028 313 K HN 0.109 nan 8.250 nan 0.000 0.466 314 F N 1.431 121.458 119.950 0.128 0.000 2.325 314 F HA 0.388 4.915 4.527 -0.000 0.000 0.369 314 F C 0.895 176.755 175.800 0.101 0.000 1.095 314 F CA 0.188 58.275 58.000 0.144 0.000 1.082 314 F CB 0.964 40.040 39.000 0.125 0.000 1.289 314 F HN 1.023 nan 8.300 nan 0.000 0.462 315 G N 0.000 108.914 108.800 0.190 0.000 5.446 315 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 315 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 315 G CA 0.000 45.180 45.100 0.133 0.000 0.502 315 G HN 0.000 nan 8.290 nan 0.000 0.925