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 1w1w_1_A DATA FIRST_RESID 2 DATA SEQUENCE GRLVGLELSN FKSYRGVTKV GFGESNFTSI IGPNGSGKSN MMDAISFVLG DATA SEQUENCE VXXXXXXXXX LKDLIYRGXX XXXXXXXXXX XXXXXXXPQS AYVKAFYQKG DATA SEQUENCE NKLVELMRII SRNGDTSYKI DGKTVSYKDY SIFLENENIL IKAKNFLVFQ DATA SEQUENCE GDVEQIAAQS PVELSRMFXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXTFDYV SDHLDAIYRE LTXXXXXXXX XXXGNASLTX DATA SEQUENCE XXXXXXXXXX XKYHATPPLK RFKDMEYLSG GEKTVAALAL LFAINSYQPS DATA SEQUENCE PFFVLDEVDA ALDITNVQRI AAYIRRHRNP DLQFIVISLK NTMFEKSDAL DATA SEQUENCE VGVYRQQQEN SSKIITLDLS NY 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.591 174.900 -0.515 0.000 0.946 2 G CA 0.000 44.768 45.100 -0.553 0.000 0.502 3 R N 0.636 120.916 120.500 -0.367 0.000 2.532 3 R HA 0.506 4.846 4.340 -0.000 0.000 0.272 3 R C -0.015 176.205 176.300 -0.134 0.000 1.032 3 R CA -0.804 55.212 56.100 -0.140 0.000 1.089 3 R CB 1.718 31.975 30.300 -0.072 0.000 1.098 3 R HN 0.394 nan 8.270 nan 0.000 0.526 4 L N 3.518 124.667 121.223 -0.124 0.000 2.302 4 L HA 0.114 4.454 4.340 -0.000 0.000 0.285 4 L C 0.697 177.557 176.870 -0.017 0.000 1.090 4 L CA -0.202 54.539 54.840 -0.163 0.000 0.866 4 L CB 1.011 42.677 42.059 -0.655 0.000 1.244 4 L HN 0.601 nan 8.230 nan 0.000 0.435 5 V N 4.434 124.429 119.914 0.135 0.000 2.427 5 V HA 0.069 4.189 4.120 -0.000 0.000 0.248 5 V C 1.184 177.492 176.094 0.356 0.000 1.051 5 V CA 1.409 63.834 62.300 0.209 0.000 1.048 5 V CB -0.327 31.584 31.823 0.146 0.000 0.666 5 V HN 0.886 nan 8.190 nan 0.000 0.456 6 G N -1.594 107.468 108.800 0.438 0.000 2.506 6 G HA2 0.606 4.566 3.960 -0.000 0.000 0.292 6 G HA3 0.606 4.566 3.960 -0.000 0.000 0.292 6 G C -1.897 173.310 174.900 0.511 0.000 1.425 6 G CA -0.685 44.662 45.100 0.411 0.000 0.788 6 G HN 0.069 nan 8.290 nan 0.000 0.490 7 L N -0.541 120.883 121.223 0.336 0.000 2.327 7 L HA 0.795 5.135 4.340 -0.000 0.000 0.258 7 L C -0.629 176.377 176.870 0.227 0.000 1.024 7 L CA -0.882 54.109 54.840 0.251 0.000 0.825 7 L CB 2.860 44.984 42.059 0.109 0.000 1.386 7 L HN 0.693 nan 8.230 nan 0.000 0.417 8 E N 1.877 122.185 120.200 0.181 0.000 2.281 8 E HA 0.540 4.890 4.350 -0.000 0.000 0.266 8 E C -1.875 174.733 176.600 0.013 0.000 0.893 8 E CA -0.477 56.020 56.400 0.162 0.000 0.798 8 E CB 1.551 31.465 29.700 0.357 0.000 1.245 8 E HN 0.455 nan 8.360 nan 0.000 0.410 9 L N 2.317 123.466 121.223 -0.124 0.000 2.334 9 L HA 0.608 4.948 4.340 -0.000 0.000 0.272 9 L C -0.049 176.604 176.870 -0.362 0.000 1.020 9 L CA -1.080 53.609 54.840 -0.251 0.000 0.812 9 L CB 1.954 43.869 42.059 -0.240 0.000 1.264 9 L HN 0.404 nan 8.230 nan 0.000 0.439 10 S N 2.047 117.408 115.700 -0.564 0.000 2.746 10 S HA 0.294 4.764 4.470 -0.000 0.000 0.273 10 S C -0.122 174.322 174.600 -0.260 0.000 1.172 10 S CA -0.575 57.274 58.200 -0.585 0.000 1.116 10 S CB 0.002 62.374 63.200 -1.379 0.000 1.057 10 S HN 0.762 nan 8.310 nan 0.000 0.483 11 N N 2.531 121.151 118.700 -0.134 0.000 2.721 11 N HA -0.208 4.531 4.740 -0.000 0.000 0.249 11 N C 0.281 175.822 175.510 0.051 0.000 1.072 11 N CA 1.048 54.065 53.050 -0.056 0.000 0.710 11 N CB -1.621 36.847 38.487 -0.031 0.000 0.993 11 N HN 0.752 nan 8.380 nan 0.000 0.547 12 F N -0.115 119.790 119.950 -0.074 0.000 2.113 12 F HA -0.139 4.388 4.527 -0.000 0.000 0.297 12 F C 1.904 177.709 175.800 0.007 0.000 1.103 12 F CA 1.766 59.714 58.000 -0.086 0.000 1.248 12 F CB 0.296 39.218 39.000 -0.130 0.000 0.999 12 F HN 0.093 nan 8.300 nan 0.000 0.475 13 K N -1.945 118.444 120.400 -0.018 0.000 2.886 13 K HA 0.055 4.375 4.320 -0.000 0.000 0.257 13 K C 1.382 178.070 176.600 0.148 0.000 2.209 13 K CA 0.642 56.855 56.287 -0.124 0.000 1.251 13 K CB 0.335 32.694 32.500 -0.235 0.000 2.489 13 K HN 0.014 nan 8.250 nan 0.000 0.388 14 S N 0.138 115.934 115.700 0.160 0.000 2.540 14 S HA 0.151 4.621 4.470 -0.000 0.000 0.218 14 S C 0.164 174.715 174.600 -0.081 0.000 0.977 14 S CA -0.233 58.000 58.200 0.055 0.000 0.918 14 S CB -0.133 62.999 63.200 -0.113 0.000 0.806 14 S HN 0.226 nan 8.310 nan 0.000 0.496 15 Y N 3.101 123.428 120.300 0.045 0.000 2.817 15 Y HA 0.417 4.967 4.550 -0.000 0.000 0.339 15 Y C 0.804 176.600 175.900 -0.174 0.000 1.281 15 Y CA -1.013 57.058 58.100 -0.049 0.000 1.564 15 Y CB -0.140 38.321 38.460 0.002 0.000 1.628 15 Y HN 0.169 nan 8.280 nan 0.000 0.489 16 R N 1.408 121.735 120.500 -0.288 0.000 2.585 16 R HA 0.311 4.651 4.340 -0.000 0.000 0.275 16 R C 1.025 177.145 176.300 -0.300 0.000 1.018 16 R CA 1.228 56.958 56.100 -0.616 0.000 1.072 16 R CB 0.009 29.776 30.300 -0.888 0.000 0.953 16 R HN 0.846 nan 8.270 nan 0.000 0.419 17 G N 1.779 110.421 108.800 -0.264 0.000 2.525 17 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.248 17 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.248 17 G C -1.040 173.793 174.900 -0.111 0.000 1.238 17 G CA -0.302 44.710 45.100 -0.147 0.000 0.926 17 G HN 0.628 nan 8.290 nan 0.000 0.574 18 V N 1.002 120.876 119.914 -0.067 0.000 2.398 18 V HA 0.688 4.808 4.120 -0.000 0.000 0.286 18 V C 0.319 176.397 176.094 -0.027 0.000 1.026 18 V CA 0.163 62.431 62.300 -0.053 0.000 0.868 18 V CB 1.472 33.297 31.823 0.002 0.000 0.982 18 V HN 0.974 nan 8.190 nan 0.000 0.443 19 T N 5.326 119.860 114.554 -0.032 0.000 2.824 19 T HA 0.474 4.824 4.350 -0.000 0.000 0.282 19 T C -0.517 174.166 174.700 -0.028 0.000 0.993 19 T CA -0.762 61.330 62.100 -0.014 0.000 0.967 19 T CB 1.246 70.123 68.868 0.014 0.000 0.960 19 T HN 0.543 nan 8.240 nan 0.000 0.441 20 K N 2.337 122.724 120.400 -0.022 0.000 2.307 20 K HA 0.660 4.980 4.320 -0.000 0.000 0.263 20 K C -1.116 175.437 176.600 -0.077 0.000 0.973 20 K CA -0.770 55.502 56.287 -0.025 0.000 0.846 20 K CB 2.047 34.534 32.500 -0.021 0.000 1.100 20 K HN 0.285 nan 8.250 nan 0.000 0.438 21 V N 1.953 121.800 119.914 -0.112 0.000 2.409 21 V HA 0.461 4.580 4.120 -0.000 0.000 0.291 21 V C 0.219 176.127 176.094 -0.310 0.000 1.020 21 V CA -0.885 61.268 62.300 -0.245 0.000 0.848 21 V CB 1.691 33.318 31.823 -0.327 0.000 0.990 21 V HN 0.920 nan 8.190 nan 0.000 0.430 22 G N 2.363 110.965 108.800 -0.330 0.000 2.417 22 G HA2 0.581 4.540 3.960 -0.000 0.000 0.320 22 G HA3 0.581 4.540 3.960 -0.000 0.000 0.320 22 G C -0.276 174.415 174.900 -0.349 0.000 1.204 22 G CA -0.276 44.673 45.100 -0.251 0.000 0.923 22 G HN 0.584 nan 8.290 nan 0.000 0.466 23 F N 1.900 121.855 119.950 0.009 0.000 2.776 23 F HA 0.260 4.787 4.527 -0.000 0.000 0.300 23 F C 2.087 177.900 175.800 0.022 0.000 1.116 23 F CA 0.711 58.723 58.000 0.020 0.000 1.375 23 F CB 0.262 39.274 39.000 0.020 0.000 1.109 23 F HN 0.808 nan 8.300 nan 0.000 0.585 24 G N 0.987 109.863 108.800 0.127 0.000 2.582 24 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.288 24 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.288 24 G C 0.637 175.601 174.900 0.107 0.000 1.247 24 G CA 0.365 45.516 45.100 0.084 0.000 0.972 24 G HN 0.386 nan 8.290 nan 0.000 0.557 25 E N 0.407 120.658 120.200 0.085 0.000 2.419 25 E HA 0.311 4.661 4.350 -0.000 0.000 0.190 25 E C 0.965 177.627 176.600 0.103 0.000 1.040 25 E CA 0.402 56.850 56.400 0.080 0.000 0.900 25 E CB 0.377 30.110 29.700 0.055 0.000 1.054 25 E HN 0.422 nan 8.360 nan 0.000 0.462 26 S N 0.651 116.433 115.700 0.136 0.000 2.549 26 S HA 0.065 4.535 4.470 -0.000 0.000 0.283 26 S C 0.542 175.255 174.600 0.187 0.000 1.320 26 S CA 0.057 58.355 58.200 0.163 0.000 1.058 26 S CB 0.281 63.595 63.200 0.189 0.000 0.882 26 S HN 0.255 nan 8.310 nan 0.000 0.498 27 N N 3.320 122.150 118.700 0.216 0.000 2.187 27 N HA 0.265 5.005 4.740 -0.000 0.000 0.212 27 N C -0.924 174.826 175.510 0.401 0.000 1.152 27 N CA -0.048 53.151 53.050 0.248 0.000 0.872 27 N CB 0.451 39.062 38.487 0.206 0.000 1.025 27 N HN 0.665 nan 8.380 nan 0.000 0.514 28 F N 1.350 121.414 119.950 0.190 0.000 3.361 28 F HA 0.255 4.782 4.527 -0.000 0.000 0.390 28 F C -1.461 174.454 175.800 0.191 0.000 1.251 28 F CA -0.601 57.524 58.000 0.209 0.000 1.260 28 F CB 0.844 39.922 39.000 0.130 0.000 1.847 28 F HN -0.218 nan 8.300 nan 0.000 0.673 29 T N 2.989 117.863 114.554 0.534 0.000 2.888 29 T HA 0.441 4.791 4.350 -0.000 0.000 0.284 29 T C -0.547 174.382 174.700 0.381 0.000 1.017 29 T CA -0.503 61.809 62.100 0.352 0.000 1.022 29 T CB 1.977 71.113 68.868 0.447 0.000 1.013 29 T HN 0.395 nan 8.240 nan 0.000 0.465 30 S N 1.853 117.691 115.700 0.230 0.000 2.502 30 S HA 0.549 5.019 4.470 -0.000 0.000 0.304 30 S C -0.329 174.357 174.600 0.142 0.000 1.097 30 S CA -0.658 57.686 58.200 0.241 0.000 1.045 30 S CB 0.655 63.993 63.200 0.229 0.000 1.019 30 S HN 0.527 nan 8.310 nan 0.000 0.481 31 I N 5.083 125.751 120.570 0.162 0.000 2.297 31 I HA 0.432 4.602 4.170 -0.000 0.000 0.291 31 I C -0.010 176.134 176.117 0.046 0.000 1.033 31 I CA -0.315 61.049 61.300 0.106 0.000 1.253 31 I CB 0.320 38.413 38.000 0.154 0.000 1.396 31 I HN 0.563 nan 8.210 nan 0.000 0.476 32 I N 3.229 123.761 120.570 -0.063 0.000 3.002 32 I HA 1.069 5.239 4.170 -0.000 0.000 0.310 32 I C -0.136 175.936 176.117 -0.074 0.000 1.087 32 I CA -0.548 60.672 61.300 -0.134 0.000 1.017 32 I CB 2.465 40.145 38.000 -0.533 0.000 1.226 32 I HN 0.610 nan 8.210 nan 0.000 0.443 33 G N 2.619 111.399 108.800 -0.033 0.000 2.347 33 G HA2 0.297 4.257 3.960 -0.000 0.000 0.303 33 G HA3 0.297 4.257 3.960 -0.000 0.000 0.303 33 G C -3.361 171.566 174.900 0.045 0.000 1.481 33 G CA -0.773 44.336 45.100 0.014 0.000 0.914 33 G HN 0.624 nan 8.290 nan 0.000 0.638 34 P HA 0.110 nan 4.420 nan 0.000 0.271 34 P C 0.017 177.348 177.300 0.052 0.000 1.244 34 P CA -0.248 62.883 63.100 0.053 0.000 0.793 34 P CB 0.650 32.379 31.700 0.048 0.000 0.984 35 N N -0.741 117.988 118.700 0.049 0.000 2.458 35 N HA 0.211 4.951 4.740 -0.000 0.000 0.258 35 N C 1.321 176.852 175.510 0.035 0.000 1.219 35 N CA 1.057 54.135 53.050 0.046 0.000 0.902 35 N CB -0.278 38.234 38.487 0.042 0.000 1.076 35 N HN 0.765 nan 8.380 nan 0.000 0.455 36 G N 0.482 109.303 108.800 0.034 0.000 2.168 36 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.263 36 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.263 36 G C 1.041 175.942 174.900 0.002 0.000 0.977 36 G CA 0.825 45.937 45.100 0.019 0.000 0.659 36 G HN 0.689 nan 8.290 nan 0.000 0.533 37 S N -0.905 114.800 115.700 0.008 0.000 2.428 37 S HA 0.366 4.836 4.470 -0.000 0.000 0.230 37 S C 2.055 176.609 174.600 -0.076 0.000 1.014 37 S CA 1.553 59.740 58.200 -0.022 0.000 0.957 37 S CB 0.087 63.294 63.200 0.013 0.000 0.784 37 S HN 2.358 nan 8.310 nan 0.000 0.499 38 G N 0.751 109.543 108.800 -0.013 0.000 2.148 38 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.120 38 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.120 38 G C 0.524 175.531 174.900 0.179 0.000 1.034 38 G CA 0.091 45.197 45.100 0.010 0.000 0.710 38 G HN 0.435 nan 8.290 nan 0.000 0.495 39 K N 0.420 120.909 120.400 0.149 0.000 2.031 39 K HA 0.039 4.359 4.320 -0.000 0.000 0.205 39 K C 2.522 179.236 176.600 0.191 0.000 1.049 39 K CA 1.540 57.932 56.287 0.175 0.000 0.939 39 K CB -0.200 32.378 32.500 0.130 0.000 0.717 39 K HN 0.228 nan 8.250 nan 0.000 0.438 40 S N 1.450 117.253 115.700 0.173 0.000 2.399 40 S HA -0.071 4.399 4.470 -0.000 0.000 0.231 40 S C 1.581 176.323 174.600 0.237 0.000 1.022 40 S CA 0.927 59.239 58.200 0.186 0.000 0.983 40 S CB -0.267 63.037 63.200 0.173 0.000 0.803 40 S HN 0.268 nan 8.310 nan 0.000 0.480 41 N N 1.272 120.130 118.700 0.264 0.000 2.223 41 N HA -0.014 4.726 4.740 -0.000 0.000 0.185 41 N C 1.598 177.342 175.510 0.390 0.000 1.016 41 N CA 0.855 54.114 53.050 0.348 0.000 0.863 41 N CB -0.306 38.411 38.487 0.384 0.000 0.983 41 N HN 0.299 nan 8.380 nan 0.000 0.429 42 M N 0.521 120.304 119.600 0.305 0.000 2.117 42 M HA -0.091 4.389 4.480 -0.000 0.000 0.262 42 M C 2.129 178.495 176.300 0.109 0.000 1.065 42 M CA 1.066 56.436 55.300 0.116 0.000 1.114 42 M CB -0.580 32.093 32.600 0.122 0.000 1.361 42 M HN 0.198 nan 8.290 nan 0.000 0.408 43 M N -0.268 119.422 119.600 0.150 0.000 2.175 43 M HA -0.215 4.265 4.480 -0.000 0.000 0.264 43 M C 1.112 177.523 176.300 0.184 0.000 1.063 43 M CA 1.724 57.086 55.300 0.104 0.000 1.119 43 M CB -0.310 32.305 32.600 0.025 0.000 1.377 43 M HN 0.067 nan 8.290 nan 0.000 0.415 44 D N 0.836 121.424 120.400 0.313 0.000 2.182 44 D HA -0.116 4.524 4.640 -0.000 0.000 0.201 44 D C 1.915 178.456 176.300 0.403 0.000 0.986 44 D CA 1.641 55.915 54.000 0.457 0.000 0.847 44 D CB -0.132 40.959 40.800 0.485 0.000 0.942 44 D HN 0.541 nan 8.370 nan 0.000 0.467 45 A N 0.283 123.168 122.820 0.108 0.000 1.968 45 A HA -0.052 4.267 4.320 -0.000 0.000 0.217 45 A C 2.340 179.841 177.584 -0.138 0.000 1.169 45 A CA 0.516 52.194 52.037 -0.600 0.000 0.638 45 A CB -0.431 18.022 19.000 -0.912 0.000 0.812 45 A HN 0.173 nan 8.150 nan 0.000 0.446 46 I N 0.331 120.910 120.570 0.014 0.000 2.202 46 I HA -0.207 3.963 4.170 -0.000 0.000 0.242 46 I C 2.818 179.047 176.117 0.186 0.000 1.091 46 I CA 1.585 62.933 61.300 0.081 0.000 1.368 46 I CB -0.215 37.828 38.000 0.072 0.000 1.058 46 I HN 0.493 nan 8.210 nan 0.000 0.410 47 S N 0.620 116.465 115.700 0.241 0.000 2.474 47 S HA -0.173 4.297 4.470 -0.000 0.000 0.235 47 S C 1.936 176.728 174.600 0.319 0.000 0.997 47 S CA 0.559 58.946 58.200 0.311 0.000 0.949 47 S CB -0.623 62.844 63.200 0.445 0.000 0.766 47 S HN 0.462 nan 8.310 nan 0.000 0.517 48 F N 3.279 123.315 119.950 0.143 0.000 2.118 48 F HA 0.052 4.579 4.527 -0.000 0.000 0.293 48 F C 2.203 178.044 175.800 0.068 0.000 1.102 48 F CA 1.431 59.496 58.000 0.109 0.000 1.247 48 F CB -0.541 38.502 39.000 0.071 0.000 1.017 48 F HN 0.144 nan 8.300 nan 0.000 0.475 49 V N -0.259 119.655 119.914 -0.001 0.000 2.594 49 V HA -0.180 3.940 4.120 -0.000 0.000 0.253 49 V C 1.695 177.873 176.094 0.139 0.000 1.069 49 V CA 1.270 63.546 62.300 -0.040 0.000 1.082 49 V CB -1.455 30.404 31.823 0.060 0.000 0.680 49 V HN 0.322 nan 8.190 nan 0.000 0.469 50 L N 2.136 123.470 121.223 0.185 0.000 2.922 50 L HA 0.378 4.718 4.340 -0.000 0.000 0.244 50 L C 1.774 178.829 176.870 0.308 0.000 1.324 50 L CA 0.417 55.421 54.840 0.273 0.000 1.172 50 L CB -1.225 41.036 42.059 0.336 0.000 1.545 50 L HN 0.567 nan 8.230 nan 0.000 0.438 51 G N 0.204 109.207 108.800 0.339 0.000 2.352 51 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.295 51 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.295 51 G C 0.417 175.519 174.900 0.337 0.000 0.991 51 G CA 0.527 45.857 45.100 0.384 0.000 0.796 51 G HN 0.303 nan 8.290 nan 0.000 0.511 63 K N 1.323 121.710 120.400 -0.022 0.000 2.144 63 K HA -0.255 4.065 4.320 -0.000 0.000 0.209 63 K C 0.842 177.384 176.600 -0.096 0.000 1.047 63 K CA 2.510 58.768 56.287 -0.048 0.000 0.927 63 K CB -0.181 32.300 32.500 -0.032 0.000 0.716 63 K HN 0.296 nan 8.250 nan 0.000 0.454 64 D N 0.574 120.914 120.400 -0.101 0.000 2.392 64 D HA -0.059 4.581 4.640 -0.000 0.000 0.228 64 D C 1.716 177.879 176.300 -0.228 0.000 1.003 64 D CA 0.398 54.315 54.000 -0.138 0.000 0.917 64 D CB 0.053 40.790 40.800 -0.106 0.000 0.890 64 D HN 0.294 nan 8.370 nan 0.000 0.532 65 L N -0.104 120.946 121.223 -0.288 0.000 2.127 65 L HA 0.079 4.419 4.340 -0.000 0.000 0.203 65 L C 1.069 177.640 176.870 -0.499 0.000 1.080 65 L CA 0.244 54.750 54.840 -0.557 0.000 0.768 65 L CB -0.233 41.460 42.059 -0.610 0.000 0.924 65 L HN -0.049 nan 8.230 nan 0.000 0.444 66 I N 0.601 121.005 120.570 -0.277 0.000 2.752 66 I HA -0.186 3.984 4.170 -0.000 0.000 0.289 66 I C 0.380 176.424 176.117 -0.122 0.000 1.197 66 I CA 0.014 61.220 61.300 -0.157 0.000 1.432 66 I CB -0.074 37.878 38.000 -0.079 0.000 1.359 66 I HN 0.065 nan 8.210 nan 0.000 0.571 67 Y N 8.291 128.489 120.300 -0.170 0.000 2.652 67 Y HA 0.097 4.647 4.550 -0.000 0.000 0.344 67 Y C 0.216 176.059 175.900 -0.095 0.000 1.254 67 Y CA 0.324 58.347 58.100 -0.128 0.000 1.480 67 Y CB 0.394 38.802 38.460 -0.087 0.000 1.345 67 Y HN 0.491 nan 8.280 nan 0.000 0.617 68 R N 2.947 122.783 120.500 -1.106 0.000 2.888 68 R HA 0.635 4.975 4.340 -0.000 0.000 0.266 68 R C -0.587 175.094 176.300 -1.032 0.000 1.020 68 R CA -0.641 54.983 56.100 -0.794 0.000 0.963 68 R CB 1.918 31.968 30.300 -0.417 0.000 1.197 68 R HN 0.944 nan 8.270 nan 0.000 0.481 90 Q N 0.640 120.463 119.800 0.037 0.000 2.389 90 Q HA 0.126 4.465 4.340 -0.000 0.000 0.204 90 Q C 0.876 176.894 176.000 0.030 0.000 0.944 90 Q CA 1.013 56.833 55.803 0.028 0.000 0.908 90 Q CB 0.584 29.338 28.738 0.026 0.000 1.002 90 Q HN 0.745 nan 8.270 nan 0.000 0.493 91 S N -1.636 114.090 115.700 0.043 0.000 2.607 91 S HA 0.845 5.315 4.470 -0.000 0.000 0.273 91 S C -1.268 173.368 174.600 0.059 0.000 1.148 91 S CA -0.541 57.691 58.200 0.053 0.000 0.833 91 S CB 2.356 65.600 63.200 0.073 0.000 1.130 91 S HN 0.089 nan 8.310 nan 0.000 0.470 92 A N 1.073 123.931 122.820 0.064 0.000 2.475 92 A HA 0.915 5.235 4.320 -0.000 0.000 0.301 92 A C -1.239 176.432 177.584 0.146 0.000 1.059 92 A CA -0.911 51.154 52.037 0.046 0.000 0.710 92 A CB 1.083 20.078 19.000 -0.008 0.000 1.288 92 A HN 1.850 nan 8.150 nan 0.000 0.408 93 Y N -1.075 119.281 120.300 0.093 0.000 2.615 93 Y HA 0.841 5.391 4.550 -0.000 0.000 0.341 93 Y C -1.356 174.588 175.900 0.074 0.000 1.089 93 Y CA -1.436 56.725 58.100 0.102 0.000 1.049 93 Y CB 1.461 39.947 38.460 0.045 0.000 1.296 93 Y HN 0.538 nan 8.280 nan 0.000 0.470 94 V N 2.006 122.142 119.914 0.371 0.000 2.808 94 V HA 0.452 4.572 4.120 -0.000 0.000 0.308 94 V C -0.999 175.198 176.094 0.172 0.000 1.099 94 V CA -1.238 61.150 62.300 0.147 0.000 0.920 94 V CB 2.031 33.842 31.823 -0.020 0.000 1.014 94 V HN 0.777 nan 8.190 nan 0.000 0.425 95 K N 2.600 123.053 120.400 0.089 0.000 2.270 95 K HA 0.883 5.202 4.320 -0.000 0.000 0.255 95 K C -0.658 175.786 176.600 -0.259 0.000 0.936 95 K CA -0.558 55.651 56.287 -0.129 0.000 0.809 95 K CB 2.600 34.982 32.500 -0.197 0.000 1.131 95 K HN 0.830 nan 8.250 nan 0.000 0.427 96 A N 2.844 125.449 122.820 -0.358 0.000 2.355 96 A HA 0.682 5.002 4.320 -0.000 0.000 0.317 96 A C -1.258 176.077 177.584 -0.415 0.000 1.094 96 A CA -0.667 51.239 52.037 -0.218 0.000 0.764 96 A CB 0.301 19.282 19.000 -0.032 0.000 1.230 96 A HN 0.624 nan 8.150 nan 0.000 0.448 97 F N 2.232 122.254 119.950 0.119 0.000 2.293 97 F HA 0.315 4.842 4.527 -0.000 0.000 0.370 97 F C -0.273 175.623 175.800 0.160 0.000 1.090 97 F CA -0.294 57.776 58.000 0.116 0.000 1.133 97 F CB 0.667 39.715 39.000 0.081 0.000 1.360 97 F HN 0.627 nan 8.300 nan 0.000 0.489 98 Y N 2.432 122.818 120.300 0.143 0.000 2.304 98 Y HA 0.320 4.870 4.550 -0.000 0.000 0.328 98 Y C 0.226 176.214 175.900 0.146 0.000 1.123 98 Y CA -0.729 57.458 58.100 0.146 0.000 1.218 98 Y CB 0.984 39.553 38.460 0.183 0.000 1.207 98 Y HN 0.462 nan 8.280 nan 0.000 0.495 99 Q N 5.527 125.111 119.800 -0.360 0.000 2.571 99 Q HA 0.196 4.536 4.340 -0.000 0.000 0.222 99 Q C -1.145 174.665 176.000 -0.317 0.000 1.167 99 Q CA -0.189 55.478 55.803 -0.228 0.000 0.966 99 Q CB 0.117 28.749 28.738 -0.178 0.000 1.274 99 Q HN 0.552 nan 8.270 nan 0.000 0.552 100 K N 3.136 123.500 120.400 -0.059 0.000 2.296 100 K HA 0.481 4.801 4.320 -0.000 0.000 0.257 100 K C 0.279 176.895 176.600 0.026 0.000 1.088 100 K CA 0.492 56.802 56.287 0.038 0.000 0.980 100 K CB -0.235 32.427 32.500 0.270 0.000 1.430 100 K HN 0.801 nan 8.250 nan 0.000 0.441 101 G N 3.353 112.140 108.800 -0.021 0.000 2.527 101 G HA2 -0.406 3.554 3.960 -0.000 0.000 0.268 101 G HA3 -0.406 3.554 3.960 -0.000 0.000 0.268 101 G C 0.575 175.473 174.900 -0.003 0.000 1.175 101 G CA 0.372 45.466 45.100 -0.010 0.000 0.962 101 G HN 0.718 nan 8.290 nan 0.000 0.560 102 N N 1.331 120.036 118.700 0.008 0.000 2.216 102 N HA -0.002 4.738 4.740 -0.000 0.000 0.183 102 N C 1.072 176.595 175.510 0.021 0.000 1.017 102 N CA 1.315 54.371 53.050 0.011 0.000 0.861 102 N CB -0.138 38.356 38.487 0.011 0.000 0.986 102 N HN 0.789 nan 8.380 nan 0.000 0.428 103 K N 1.466 121.888 120.400 0.035 0.000 2.185 103 K HA 0.271 4.591 4.320 -0.000 0.000 0.271 103 K C -0.622 176.020 176.600 0.070 0.000 1.013 103 K CA -0.323 55.995 56.287 0.053 0.000 0.943 103 K CB 1.516 34.054 32.500 0.063 0.000 0.998 103 K HN -0.029 nan 8.250 nan 0.000 0.468 104 L N 3.941 125.214 121.223 0.082 0.000 2.277 104 L HA 0.263 4.603 4.340 -0.000 0.000 0.284 104 L C -1.122 175.838 176.870 0.150 0.000 1.028 104 L CA -1.033 53.878 54.840 0.118 0.000 0.835 104 L CB 1.324 43.450 42.059 0.112 0.000 1.215 104 L HN 0.562 nan 8.230 nan 0.000 0.425 105 V N 4.513 124.536 119.914 0.181 0.000 2.546 105 V HA 0.194 4.314 4.120 -0.000 0.000 0.284 105 V C 0.269 176.393 176.094 0.050 0.000 1.050 105 V CA -0.538 61.825 62.300 0.104 0.000 0.981 105 V CB 1.600 33.503 31.823 0.133 0.000 0.990 105 V HN 0.750 nan 8.190 nan 0.000 0.474 106 E N 5.323 125.482 120.200 -0.069 0.000 2.109 106 E HA 0.487 4.837 4.350 -0.000 0.000 0.278 106 E C -1.312 175.120 176.600 -0.280 0.000 0.954 106 E CA -0.590 55.682 56.400 -0.213 0.000 0.779 106 E CB 0.989 30.597 29.700 -0.154 0.000 1.093 106 E HN 0.644 nan 8.360 nan 0.000 0.401 107 L N 5.494 126.542 121.223 -0.292 0.000 2.295 107 L HA 0.521 4.861 4.340 -0.000 0.000 0.285 107 L C 0.053 176.873 176.870 -0.083 0.000 1.035 107 L CA -0.616 54.104 54.840 -0.200 0.000 0.806 107 L CB 1.371 43.311 42.059 -0.197 0.000 1.214 107 L HN 0.658 nan 8.230 nan 0.000 0.426 108 M N 3.924 123.557 119.600 0.056 0.000 2.572 108 M HA 0.564 5.044 4.480 -0.000 0.000 0.299 108 M C -1.320 174.919 176.300 -0.101 0.000 1.205 108 M CA -0.592 54.691 55.300 -0.028 0.000 0.876 108 M CB 2.912 35.441 32.600 -0.119 0.000 1.728 108 M HN 0.591 nan 8.290 nan 0.000 0.458 109 R N 3.757 124.155 120.500 -0.170 0.000 2.584 109 R HA 0.722 5.062 4.340 -0.000 0.000 0.276 109 R C -2.200 174.060 176.300 -0.067 0.000 1.046 109 R CA -0.470 55.337 56.100 -0.488 0.000 0.906 109 R CB 1.797 31.531 30.300 -0.943 0.000 1.215 109 R HN 0.805 nan 8.270 nan 0.000 0.449 110 I N 5.275 125.759 120.570 -0.143 0.000 2.608 110 I HA 0.470 4.640 4.170 -0.000 0.000 0.295 110 I C -0.445 175.733 176.117 0.100 0.000 1.049 110 I CA -1.052 60.299 61.300 0.086 0.000 1.063 110 I CB 2.362 40.373 38.000 0.018 0.000 1.248 110 I HN 0.462 nan 8.210 nan 0.000 0.424 111 I N 2.632 123.299 120.570 0.162 0.000 2.436 111 I HA 0.471 4.641 4.170 -0.000 0.000 0.289 111 I C -0.196 175.958 176.117 0.061 0.000 1.010 111 I CA -0.456 60.913 61.300 0.114 0.000 1.098 111 I CB 1.795 39.853 38.000 0.096 0.000 1.266 111 I HN 0.415 nan 8.210 nan 0.000 0.434 112 S N 3.682 119.409 115.700 0.044 0.000 2.693 112 S HA 0.368 4.838 4.470 -0.000 0.000 0.276 112 S C 1.081 175.694 174.600 0.022 0.000 1.192 112 S CA -0.697 57.523 58.200 0.033 0.000 0.994 112 S CB 1.818 65.035 63.200 0.029 0.000 1.012 112 S HN 0.641 nan 8.310 nan 0.000 0.550 113 R N 1.435 121.944 120.500 0.015 0.000 2.241 113 R HA -0.087 4.253 4.340 -0.000 0.000 0.224 113 R C 1.330 177.634 176.300 0.007 0.000 1.101 113 R CA 1.208 57.311 56.100 0.004 0.000 0.995 113 R CB -0.277 30.024 30.300 0.002 0.000 0.870 113 R HN 0.664 nan 8.270 nan 0.000 0.463 114 N N -1.094 117.615 118.700 0.015 0.000 2.494 114 N HA -0.035 4.705 4.740 -0.000 0.000 0.182 114 N C 1.126 176.650 175.510 0.025 0.000 1.076 114 N CA 1.089 54.150 53.050 0.017 0.000 0.908 114 N CB 0.589 39.088 38.487 0.020 0.000 0.967 114 N HN 0.321 nan 8.380 nan 0.000 0.449 115 G N 0.700 109.518 108.800 0.030 0.000 2.213 115 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.226 115 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.226 115 G C -0.720 174.215 174.900 0.060 0.000 0.992 115 G CA -0.118 45.009 45.100 0.045 0.000 0.632 115 G HN 0.346 nan 8.290 nan 0.000 0.511 116 D N 2.622 123.051 120.400 0.050 0.000 2.382 116 D HA 0.440 5.080 4.640 -0.000 0.000 0.259 116 D C 1.196 177.520 176.300 0.039 0.000 1.224 116 D CA 1.158 55.190 54.000 0.052 0.000 0.894 116 D CB 0.979 41.804 40.800 0.042 0.000 1.127 116 D HN 0.529 nan 8.370 nan 0.000 0.487 117 T N -0.797 113.778 114.554 0.035 0.000 2.899 117 T HA 0.536 4.886 4.350 -0.000 0.000 0.284 117 T C 0.190 174.838 174.700 -0.087 0.000 1.004 117 T CA -0.886 61.172 62.100 -0.071 0.000 1.043 117 T CB 1.682 70.439 68.868 -0.185 0.000 1.013 117 T HN 0.133 nan 8.240 nan 0.000 0.518 118 S N 0.827 116.379 115.700 -0.246 0.000 2.547 118 S HA 0.629 5.099 4.470 -0.000 0.000 0.281 118 S C -1.831 172.532 174.600 -0.396 0.000 1.118 118 S CA -0.798 57.312 58.200 -0.150 0.000 0.947 118 S CB 0.620 63.771 63.200 -0.081 0.000 1.053 118 S HN 0.631 nan 8.310 nan 0.000 0.482 119 Y N 2.137 122.239 120.300 -0.329 0.000 2.567 119 Y HA 0.729 5.279 4.550 -0.000 0.000 0.333 119 Y C 0.320 176.122 175.900 -0.163 0.000 1.106 119 Y CA -0.800 57.014 58.100 -0.476 0.000 1.157 119 Y CB 1.667 39.628 38.460 -0.831 0.000 1.277 119 Y HN 0.561 nan 8.280 nan 0.000 0.490 120 K N 1.872 122.350 120.400 0.130 0.000 2.557 120 K HA 0.548 4.867 4.320 -0.000 0.000 0.257 120 K C -1.908 174.754 176.600 0.103 0.000 0.933 120 K CA -0.536 55.812 56.287 0.102 0.000 0.820 120 K CB 2.479 34.969 32.500 -0.017 0.000 1.330 120 K HN 0.510 nan 8.250 nan 0.000 0.432 121 I N 2.366 122.926 120.570 -0.018 0.000 2.418 121 I HA 0.165 4.335 4.170 -0.000 0.000 0.287 121 I C -0.421 175.605 176.117 -0.152 0.000 1.008 121 I CA -0.448 60.736 61.300 -0.193 0.000 1.104 121 I CB 1.713 39.514 38.000 -0.332 0.000 1.264 121 I HN 0.710 nan 8.210 nan 0.000 0.438 122 D N 5.010 125.315 120.400 -0.159 0.000 2.983 122 D HA -0.202 4.438 4.640 -0.000 0.000 0.225 122 D C 1.102 177.370 176.300 -0.054 0.000 1.174 122 D CA 1.862 55.809 54.000 -0.088 0.000 0.831 122 D CB -0.755 40.000 40.800 -0.074 0.000 1.104 122 D HN 1.161 nan 8.370 nan 0.000 0.421 123 G N -0.481 108.283 108.800 -0.060 0.000 2.254 123 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.225 123 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.225 123 G C 0.313 175.191 174.900 -0.038 0.000 1.003 123 G CA 0.426 45.498 45.100 -0.047 0.000 0.622 123 G HN 0.562 nan 8.290 nan 0.000 0.507 124 K N 1.751 122.132 120.400 -0.031 0.000 2.156 124 K HA 0.558 4.878 4.320 -0.000 0.000 0.271 124 K C 0.250 176.848 176.600 -0.003 0.000 0.995 124 K CA -0.137 56.140 56.287 -0.016 0.000 0.890 124 K CB 0.593 33.086 32.500 -0.012 0.000 1.073 124 K HN 0.088 nan 8.250 nan 0.000 0.454 125 T N 2.201 116.758 114.554 0.004 0.000 2.932 125 T HA 0.195 4.544 4.350 -0.000 0.000 0.312 125 T C -0.401 174.325 174.700 0.044 0.000 1.071 125 T CA -0.453 61.661 62.100 0.023 0.000 1.128 125 T CB 0.646 69.524 68.868 0.017 0.000 0.984 125 T HN 0.472 nan 8.240 nan 0.000 0.549 126 V N -0.352 119.608 119.914 0.077 0.000 2.777 126 V HA 0.677 4.797 4.120 -0.000 0.000 0.306 126 V C 0.108 176.256 176.094 0.091 0.000 1.112 126 V CA -1.358 60.995 62.300 0.088 0.000 0.917 126 V CB 1.481 33.378 31.823 0.124 0.000 1.018 126 V HN 0.994 nan 8.190 nan 0.000 0.426 127 S N 3.075 118.815 115.700 0.067 0.000 2.559 127 S HA 0.078 4.548 4.470 -0.000 0.000 0.282 127 S C 0.816 175.445 174.600 0.049 0.000 1.336 127 S CA 0.312 58.549 58.200 0.063 0.000 1.037 127 S CB 0.046 63.274 63.200 0.047 0.000 0.853 127 S HN 1.147 nan 8.310 nan 0.000 0.523 128 Y N 2.132 122.324 120.300 -0.180 0.000 2.132 128 Y HA -0.252 4.298 4.550 -0.000 0.000 0.280 128 Y C 2.324 178.042 175.900 -0.303 0.000 1.193 128 Y CA 2.409 60.205 58.100 -0.508 0.000 1.157 128 Y CB -0.725 37.498 38.460 -0.395 0.000 0.966 128 Y HN 0.837 nan 8.280 nan 0.000 0.511 129 K N 0.651 121.069 120.400 0.031 0.000 2.063 129 K HA -0.164 4.156 4.320 -0.000 0.000 0.208 129 K C 1.657 178.280 176.600 0.038 0.000 1.048 129 K CA 2.187 58.470 56.287 -0.006 0.000 0.928 129 K CB -0.699 31.788 32.500 -0.023 0.000 0.713 129 K HN 0.337 nan 8.250 nan 0.000 0.442 130 D N -1.023 119.414 120.400 0.061 0.000 2.178 130 D HA -0.156 4.483 4.640 -0.000 0.000 0.202 130 D C 1.765 178.147 176.300 0.137 0.000 0.974 130 D CA 0.946 54.994 54.000 0.080 0.000 0.841 130 D CB -0.176 40.668 40.800 0.073 0.000 0.953 130 D HN 0.293 nan 8.370 nan 0.000 0.478 131 Y N 1.098 121.392 120.300 -0.009 0.000 2.263 131 Y HA -0.181 4.369 4.550 -0.000 0.000 0.292 131 Y C 2.601 178.532 175.900 0.053 0.000 1.130 131 Y CA 1.472 59.579 58.100 0.012 0.000 1.179 131 Y CB -0.038 38.369 38.460 -0.087 0.000 0.998 131 Y HN -0.151 nan 8.280 nan 0.000 0.532 132 S N 0.453 116.287 115.700 0.223 0.000 2.383 132 S HA -0.162 4.308 4.470 -0.000 0.000 0.227 132 S C 1.962 176.589 174.600 0.045 0.000 1.026 132 S CA 1.423 59.703 58.200 0.132 0.000 0.981 132 S CB -0.887 62.341 63.200 0.047 0.000 0.818 132 S HN 0.575 nan 8.310 nan 0.000 0.472 133 I N -1.776 118.819 120.570 0.042 0.000 3.001 133 I HA 0.087 4.257 4.170 -0.000 0.000 0.268 133 I C 1.980 178.088 176.117 -0.014 0.000 1.267 133 I CA 0.968 62.269 61.300 0.002 0.000 1.472 133 I CB -0.540 37.466 38.000 0.010 0.000 1.089 133 I HN 0.290 nan 8.210 nan 0.000 0.468 134 F N 2.026 121.895 119.950 -0.135 0.000 2.220 134 F HA 0.161 4.688 4.527 -0.000 0.000 0.290 134 F C 2.039 177.686 175.800 -0.254 0.000 1.080 134 F CA 1.121 59.000 58.000 -0.203 0.000 1.318 134 F CB -0.072 38.757 39.000 -0.285 0.000 1.063 134 F HN -0.122 nan 8.300 nan 0.000 0.498 135 L N 0.208 121.335 121.223 -0.160 0.000 2.265 135 L HA -0.150 4.190 4.340 -0.000 0.000 0.215 135 L C 2.174 178.882 176.870 -0.269 0.000 1.117 135 L CA 1.269 55.968 54.840 -0.234 0.000 0.782 135 L CB -0.560 41.470 42.059 -0.049 0.000 0.914 135 L HN 0.193 nan 8.230 nan 0.000 0.441 136 E N 0.778 120.852 120.200 -0.210 0.000 2.076 136 E HA -0.133 4.216 4.350 -0.000 0.000 0.190 136 E C 1.732 178.189 176.600 -0.237 0.000 0.979 136 E CA 1.211 57.503 56.400 -0.179 0.000 0.807 136 E CB -0.053 29.580 29.700 -0.111 0.000 0.761 136 E HN 0.436 nan 8.360 nan 0.000 0.454 137 N N 0.135 118.660 118.700 -0.292 0.000 2.453 137 N HA -0.087 4.653 4.740 -0.000 0.000 0.183 137 N C 0.214 175.514 175.510 -0.349 0.000 1.041 137 N CA 0.549 53.424 53.050 -0.292 0.000 0.900 137 N CB 0.155 38.468 38.487 -0.291 0.000 0.961 137 N HN 0.053 nan 8.380 nan 0.000 0.443 138 E N 0.667 120.587 120.200 -0.466 0.000 2.499 138 E HA 0.051 4.400 4.350 -0.000 0.000 0.207 138 E C -0.409 175.965 176.600 -0.377 0.000 1.034 138 E CA -0.268 55.871 56.400 -0.434 0.000 1.098 138 E CB -0.579 28.699 29.700 -0.702 0.000 1.148 138 E HN 0.249 nan 8.360 nan 0.000 0.447 139 N N 1.275 119.783 118.700 -0.320 0.000 2.677 139 N HA -0.219 4.521 4.740 -0.000 0.000 0.249 139 N C -0.240 175.033 175.510 -0.395 0.000 1.073 139 N CA 0.113 52.979 53.050 -0.307 0.000 0.737 139 N CB -0.599 37.709 38.487 -0.299 0.000 0.999 139 N HN 0.268 nan 8.380 nan 0.000 0.543 140 I N 1.452 121.784 120.570 -0.396 0.000 3.595 140 I HA 0.037 4.207 4.170 -0.000 0.000 0.336 140 I C 1.014 177.048 176.117 -0.139 0.000 1.402 140 I CA -0.145 60.892 61.300 -0.439 0.000 1.223 140 I CB 0.065 37.833 38.000 -0.387 0.000 1.455 140 I HN 0.244 nan 8.210 nan 0.000 0.456 141 L N 3.377 124.544 121.223 -0.094 0.000 2.597 141 L HA -0.003 4.337 4.340 -0.000 0.000 0.261 141 L C 1.185 178.171 176.870 0.192 0.000 1.389 141 L CA -0.123 54.733 54.840 0.027 0.000 1.203 141 L CB -0.028 42.024 42.059 -0.011 0.000 1.401 141 L HN 0.401 nan 8.230 nan 0.000 0.443 142 I N 0.521 121.252 120.570 0.269 0.000 3.387 142 I HA -0.165 4.004 4.170 -0.000 0.000 0.298 142 I C 1.942 178.144 176.117 0.141 0.000 1.311 142 I CA 0.846 62.332 61.300 0.310 0.000 1.318 142 I CB -1.237 36.942 38.000 0.299 0.000 1.023 142 I HN 0.478 nan 8.210 nan 0.000 0.540 143 K N 1.900 122.363 120.400 0.105 0.000 2.078 143 K HA 0.124 4.444 4.320 -0.000 0.000 0.203 143 K C 2.148 178.771 176.600 0.038 0.000 1.043 143 K CA 1.161 57.483 56.287 0.059 0.000 0.960 143 K CB -0.017 32.506 32.500 0.038 0.000 0.761 143 K HN 0.384 nan 8.250 nan 0.000 0.448 144 A N 1.415 124.259 122.820 0.039 0.000 2.067 144 A HA -0.091 4.229 4.320 -0.000 0.000 0.219 144 A C 0.702 178.287 177.584 0.001 0.000 1.158 144 A CA 1.488 53.534 52.037 0.016 0.000 0.661 144 A CB -0.272 18.736 19.000 0.013 0.000 0.801 144 A HN 0.518 nan 8.150 nan 0.000 0.452 145 K N -1.567 118.827 120.400 -0.012 0.000 3.274 145 K HA -0.285 4.035 4.320 -0.000 0.000 0.305 145 K C 0.367 176.879 176.600 -0.148 0.000 1.225 145 K CA 1.130 57.336 56.287 -0.134 0.000 0.904 145 K CB -2.178 30.300 32.500 -0.037 0.000 1.227 145 K HN 0.979 nan 8.250 nan 0.000 0.453 146 N N 0.543 119.227 118.700 -0.027 0.000 2.626 146 N HA -0.105 4.635 4.740 -0.000 0.000 0.193 146 N C 1.127 176.723 175.510 0.143 0.000 1.213 146 N CA 0.798 53.870 53.050 0.037 0.000 0.914 146 N CB -0.216 38.296 38.487 0.042 0.000 0.994 146 N HN 0.490 nan 8.380 nan 0.000 0.447 147 F N -1.592 118.378 119.950 0.033 0.000 2.706 147 F HA 0.505 5.032 4.527 -0.000 0.000 0.313 147 F C -0.560 175.327 175.800 0.145 0.000 1.096 147 F CA -0.980 57.025 58.000 0.009 0.000 1.219 147 F CB 0.309 39.119 39.000 -0.318 0.000 1.051 147 F HN -0.154 nan 8.300 nan 0.000 0.568 148 L N 2.505 123.510 121.223 -0.363 0.000 2.376 148 L HA 0.604 4.944 4.340 -0.000 0.000 0.275 148 L C -1.101 175.667 176.870 -0.170 0.000 0.987 148 L CA -1.096 53.547 54.840 -0.327 0.000 0.828 148 L CB 2.304 44.034 42.059 -0.549 0.000 1.249 148 L HN -0.202 nan 8.230 nan 0.000 0.409 149 V N 3.397 123.228 119.914 -0.138 0.000 2.326 149 V HA 0.358 4.477 4.120 -0.000 0.000 0.281 149 V C -0.062 175.984 176.094 -0.079 0.000 1.015 149 V CA -0.471 61.805 62.300 -0.040 0.000 0.823 149 V CB 0.861 32.668 31.823 -0.026 0.000 1.009 149 V HN 0.377 nan 8.190 nan 0.000 0.436 150 F N 1.936 121.897 119.950 0.019 0.000 2.450 150 F HA 0.290 4.817 4.527 -0.000 0.000 0.339 150 F C 1.017 176.842 175.800 0.041 0.000 1.146 150 F CA -0.103 57.920 58.000 0.039 0.000 1.267 150 F CB 0.541 39.561 39.000 0.033 0.000 1.178 150 F HN 0.509 nan 8.300 nan 0.000 0.585 151 Q N 1.261 121.204 119.800 0.238 0.000 2.304 151 Q HA 0.207 4.547 4.340 -0.000 0.000 0.315 151 Q C 1.164 177.245 176.000 0.136 0.000 1.075 151 Q CA 1.261 57.158 55.803 0.156 0.000 0.988 151 Q CB 0.174 29.000 28.738 0.148 0.000 1.146 151 Q HN 0.969 nan 8.270 nan 0.000 0.383 152 G N 3.705 112.562 108.800 0.096 0.000 2.220 152 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.269 152 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.269 152 G C 0.237 175.177 174.900 0.066 0.000 0.977 152 G CA 0.455 45.599 45.100 0.073 0.000 0.634 152 G HN 0.783 nan 8.290 nan 0.000 0.539 153 D N -0.473 119.978 120.400 0.085 0.000 2.349 153 D HA 0.241 4.881 4.640 -0.000 0.000 0.214 153 D C 2.202 178.527 176.300 0.041 0.000 1.063 153 D CA 0.507 54.549 54.000 0.070 0.000 0.847 153 D CB 0.351 41.217 40.800 0.110 0.000 0.933 153 D HN 0.293 nan 8.370 nan 0.000 0.513 154 V N 1.163 121.094 119.914 0.029 0.000 2.255 154 V HA -0.270 3.850 4.120 -0.000 0.000 0.247 154 V C 1.832 177.920 176.094 -0.010 0.000 1.051 154 V CA 1.961 64.257 62.300 -0.007 0.000 1.018 154 V CB -0.116 31.697 31.823 -0.017 0.000 0.641 154 V HN 0.146 nan 8.190 nan 0.000 0.445 155 E N -1.084 119.122 120.200 0.010 0.000 2.401 155 E HA -0.228 4.122 4.350 -0.000 0.000 0.199 155 E C 2.172 178.783 176.600 0.019 0.000 1.023 155 E CA 0.686 57.097 56.400 0.018 0.000 0.859 155 E CB -0.034 29.682 29.700 0.027 0.000 0.780 155 E HN 0.554 nan 8.360 nan 0.000 0.523 156 Q N 0.047 119.855 119.800 0.013 0.000 2.245 156 Q HA -0.026 4.314 4.340 -0.000 0.000 0.201 156 Q C 2.073 178.074 176.000 0.000 0.000 0.955 156 Q CA 0.536 56.346 55.803 0.012 0.000 0.870 156 Q CB 0.115 28.861 28.738 0.014 0.000 0.945 156 Q HN 0.434 nan 8.270 nan 0.000 0.461 157 I N 0.222 120.779 120.570 -0.022 0.000 2.423 157 I HA -0.289 3.881 4.170 -0.000 0.000 0.254 157 I C 2.046 178.123 176.117 -0.066 0.000 1.151 157 I CA 1.239 62.504 61.300 -0.059 0.000 1.421 157 I CB -0.234 37.704 38.000 -0.103 0.000 1.079 157 I HN 0.048 nan 8.210 nan 0.000 0.431 158 A N 0.311 123.127 122.820 -0.006 0.000 1.909 158 A HA 0.307 4.627 4.320 -0.000 0.000 0.209 158 A C 2.348 180.003 177.584 0.119 0.000 1.247 158 A CA 0.690 52.780 52.037 0.087 0.000 0.660 158 A CB -0.622 18.485 19.000 0.179 0.000 0.910 158 A HN 0.298 nan 8.150 nan 0.000 0.465 159 A N 0.581 123.447 122.820 0.076 0.000 2.248 159 A HA 0.104 4.424 4.320 -0.000 0.000 0.210 159 A C 1.180 178.793 177.584 0.047 0.000 1.174 159 A CA 0.611 52.685 52.037 0.062 0.000 0.750 159 A CB -0.887 18.139 19.000 0.043 0.000 0.780 159 A HN 0.766 nan 8.150 nan 0.000 0.478 160 Q N 0.717 120.541 119.800 0.041 0.000 2.394 160 Q HA 0.382 4.722 4.340 -0.000 0.000 0.248 160 Q C 0.156 176.181 176.000 0.041 0.000 0.992 160 Q CA 0.052 55.874 55.803 0.030 0.000 0.888 160 Q CB 0.343 29.091 28.738 0.017 0.000 1.257 160 Q HN 0.385 nan 8.270 nan 0.000 0.462 161 S N 1.197 116.917 115.700 0.033 0.000 2.584 161 S HA 0.133 4.603 4.470 -0.000 0.000 0.270 161 S C -1.545 173.080 174.600 0.042 0.000 1.346 161 S CA -0.912 57.308 58.200 0.034 0.000 1.018 161 S CB 0.597 63.811 63.200 0.024 0.000 0.899 161 S HN 0.700 nan 8.310 nan 0.000 0.542 162 P HA -0.088 nan 4.420 nan 0.000 0.219 162 P C 1.398 178.723 177.300 0.042 0.000 1.146 162 P CA 0.695 63.821 63.100 0.042 0.000 0.808 162 P CB -0.190 31.522 31.700 0.020 0.000 0.779 163 V N 0.838 120.770 119.914 0.030 0.000 2.346 163 V HA -0.167 3.953 4.120 -0.000 0.000 0.244 163 V C 2.588 178.709 176.094 0.046 0.000 1.037 163 V CA 1.731 64.047 62.300 0.027 0.000 1.029 163 V CB -1.251 30.581 31.823 0.015 0.000 0.663 163 V HN 0.112 nan 8.190 nan 0.000 0.454 164 E N 0.134 120.360 120.200 0.043 0.000 2.077 164 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 164 E C 2.234 178.874 176.600 0.068 0.000 0.989 164 E CA 1.289 57.716 56.400 0.045 0.000 0.800 164 E CB -0.171 29.547 29.700 0.030 0.000 0.746 164 E HN 0.472 nan 8.360 nan 0.000 0.452 165 L N 0.559 121.833 121.223 0.084 0.000 2.093 165 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 165 L C 2.544 179.584 176.870 0.283 0.000 1.085 165 L CA 1.027 55.941 54.840 0.124 0.000 0.755 165 L CB -0.143 41.989 42.059 0.123 0.000 0.904 165 L HN 0.129 nan 8.230 nan 0.000 0.435 166 S N -0.500 115.349 115.700 0.248 0.000 2.368 166 S HA -0.195 4.275 4.470 -0.000 0.000 0.224 166 S C 2.202 177.011 174.600 0.348 0.000 1.029 166 S CA 0.783 59.155 58.200 0.287 0.000 0.988 166 S CB -0.261 62.965 63.200 0.043 0.000 0.838 166 S HN 0.351 nan 8.310 nan 0.000 0.462 167 R N 0.890 121.499 120.500 0.182 0.000 2.127 167 R HA 0.005 4.344 4.340 -0.000 0.000 0.238 167 R C 2.178 178.560 176.300 0.136 0.000 1.134 167 R CA 1.392 57.569 56.100 0.129 0.000 0.975 167 R CB -0.823 29.518 30.300 0.069 0.000 0.865 167 R HN 0.549 nan 8.270 nan 0.000 0.447 168 M N 0.045 119.713 119.600 0.114 0.000 2.623 168 M HA -0.112 4.368 4.480 -0.000 0.000 0.258 168 M C -0.334 175.905 176.300 -0.100 0.000 1.067 168 M CA 0.853 56.141 55.300 -0.020 0.000 1.068 168 M CB 0.044 32.583 32.600 -0.103 0.000 1.409 168 M HN -0.118 nan 8.290 nan 0.000 0.504 1068 F N 3.178 123.173 119.950 0.076 0.000 2.098 1068 F HA 0.032 4.559 4.527 -0.000 0.000 0.294 1068 F C 1.814 177.680 175.800 0.110 0.000 1.107 1068 F CA 1.687 59.837 58.000 0.250 0.000 1.234 1068 F CB -0.060 38.986 39.000 0.077 0.000 1.002 1068 F HN -0.049 nan 8.300 nan 0.000 0.472 1069 D N -0.364 120.164 120.400 0.213 0.000 2.116 1069 D HA -0.284 4.356 4.640 -0.000 0.000 0.193 1069 D C 2.001 178.327 176.300 0.043 0.000 0.998 1069 D CA 1.924 55.998 54.000 0.123 0.000 0.836 1069 D CB -0.984 39.913 40.800 0.161 0.000 0.951 1069 D HN 0.421 nan 8.370 nan 0.000 0.449 1070 Y N 1.351 121.619 120.300 -0.054 0.000 2.097 1070 Y HA -0.252 4.298 4.550 -0.000 0.000 0.282 1070 Y C 2.361 178.276 175.900 0.025 0.000 1.152 1070 Y CA 1.238 59.347 58.100 0.015 0.000 1.136 1070 Y CB -0.418 38.025 38.460 -0.027 0.000 0.975 1070 Y HN -0.187 nan 8.280 nan 0.000 0.498 1071 V N -1.006 118.925 119.914 0.029 0.000 2.255 1071 V HA -0.349 3.771 4.120 -0.000 0.000 0.247 1071 V C 2.605 178.631 176.094 -0.112 0.000 1.051 1071 V CA 2.191 64.465 62.300 -0.043 0.000 1.018 1071 V CB -1.241 30.522 31.823 -0.100 0.000 0.641 1071 V HN 0.483 nan 8.190 nan 0.000 0.445 1072 S N -0.421 115.106 115.700 -0.287 0.000 2.365 1072 S HA -0.274 4.196 4.470 -0.000 0.000 0.225 1072 S C 1.738 176.288 174.600 -0.084 0.000 1.039 1072 S CA 2.082 60.130 58.200 -0.254 0.000 1.033 1072 S CB -0.544 62.414 63.200 -0.404 0.000 0.887 1072 S HN 0.688 nan 8.310 nan 0.000 0.447 1073 D N 0.083 120.450 120.400 -0.055 0.000 2.123 1073 D HA -0.084 4.556 4.640 -0.000 0.000 0.196 1073 D C 1.552 177.782 176.300 -0.116 0.000 0.992 1073 D CA 1.372 55.333 54.000 -0.065 0.000 0.833 1073 D CB -0.530 40.223 40.800 -0.078 0.000 0.954 1073 D HN 0.585 nan 8.370 nan 0.000 0.455 1074 H N -0.150 118.811 119.070 -0.183 0.000 2.548 1074 H HA 0.169 4.725 4.556 -0.000 0.000 0.265 1074 H C 1.874 177.202 175.328 0.000 0.000 0.969 1074 H CA -0.179 55.805 56.048 -0.107 0.000 1.155 1074 H CB 0.137 29.806 29.762 -0.154 0.000 1.394 1074 H HN 0.017 nan 8.280 nan 0.000 0.570 1075 L N 0.786 122.072 121.223 0.105 0.000 1.970 1075 L HA -0.196 4.144 4.340 -0.000 0.000 0.212 1075 L C 1.961 178.927 176.870 0.161 0.000 1.071 1075 L CA 2.133 57.044 54.840 0.119 0.000 0.751 1075 L CB -0.488 41.615 42.059 0.073 0.000 0.889 1075 L HN 0.370 nan 8.230 nan 0.000 0.432 1076 D N -0.495 119.979 120.400 0.124 0.000 2.123 1076 D HA -0.191 4.449 4.640 -0.000 0.000 0.196 1076 D C 1.990 178.390 176.300 0.167 0.000 0.992 1076 D CA 1.387 55.480 54.000 0.155 0.000 0.833 1076 D CB 0.468 41.327 40.800 0.098 0.000 0.954 1076 D HN 0.477 nan 8.370 nan 0.000 0.455 1077 A N 1.011 123.898 122.820 0.112 0.000 1.883 1077 A HA -0.152 4.167 4.320 -0.000 0.000 0.217 1077 A C 2.459 180.147 177.584 0.172 0.000 1.186 1077 A CA 1.078 53.179 52.037 0.107 0.000 0.624 1077 A CB -0.717 18.315 19.000 0.053 0.000 0.822 1077 A HN 0.331 nan 8.150 nan 0.000 0.444 1078 I N -2.212 118.490 120.570 0.219 0.000 2.179 1078 I HA -0.246 3.924 4.170 -0.000 0.000 0.242 1078 I C 2.493 178.772 176.117 0.270 0.000 1.088 1078 I CA 1.719 63.189 61.300 0.283 0.000 1.357 1078 I CB -0.490 37.684 38.000 0.290 0.000 1.051 1078 I HN 0.496 nan 8.210 nan 0.000 0.409 1079 Y N 2.103 122.482 120.300 0.130 0.000 2.128 1079 Y HA -0.246 4.304 4.550 -0.000 0.000 0.284 1079 Y C 2.738 178.695 175.900 0.095 0.000 1.154 1079 Y CA 1.593 59.758 58.100 0.107 0.000 1.149 1079 Y CB -0.379 38.147 38.460 0.111 0.000 0.976 1079 Y HN -0.019 nan 8.280 nan 0.000 0.505 1080 R N -0.034 120.507 120.500 0.069 0.000 2.105 1080 R HA -0.211 4.129 4.340 -0.000 0.000 0.239 1080 R C 2.307 178.593 176.300 -0.022 0.000 1.135 1080 R CA 1.654 57.734 56.100 -0.032 0.000 0.967 1080 R CB -0.370 29.958 30.300 0.047 0.000 0.861 1080 R HN 0.523 nan 8.270 nan 0.000 0.442 1081 E N 1.048 121.292 120.200 0.074 0.000 2.072 1081 E HA -0.143 4.207 4.350 -0.000 0.000 0.191 1081 E C 1.348 178.009 176.600 0.102 0.000 0.985 1081 E CA 0.768 57.243 56.400 0.125 0.000 0.801 1081 E CB 0.033 29.893 29.700 0.266 0.000 0.750 1081 E HN 0.270 nan 8.360 nan 0.000 0.452 1082 L N 1.321 122.578 121.223 0.056 0.000 2.737 1082 L HA 0.060 4.400 4.340 -0.000 0.000 0.246 1082 L C 0.048 176.854 176.870 -0.107 0.000 1.153 1082 L CA 0.121 54.958 54.840 -0.006 0.000 0.920 1082 L CB -0.212 41.825 42.059 -0.036 0.000 1.090 1082 L HN 0.090 nan 8.230 nan 0.000 0.430 1096 N N -0.426 118.506 118.700 0.388 0.000 2.666 1096 N HA 0.585 5.325 4.740 -0.000 0.000 0.260 1096 N C -1.104 174.512 175.510 0.177 0.000 1.077 1096 N CA 0.143 53.367 53.050 0.291 0.000 1.026 1096 N CB 2.021 40.585 38.487 0.128 0.000 1.653 1096 N HN 1.248 nan 8.380 nan 0.000 0.533 1097 A N 1.529 124.403 122.820 0.089 0.000 2.454 1097 A HA 0.870 5.189 4.320 -0.000 0.000 0.302 1097 A C -0.825 176.764 177.584 0.008 0.000 1.079 1097 A CA -0.394 51.552 52.037 -0.152 0.000 0.731 1097 A CB 1.388 20.180 19.000 -0.347 0.000 1.299 1097 A HN 0.883 nan 8.150 nan 0.000 0.413 1098 S N 0.281 115.992 115.700 0.017 0.000 2.547 1098 S HA 0.678 5.148 4.470 -0.000 0.000 0.270 1098 S C -1.401 173.293 174.600 0.156 0.000 1.150 1098 S CA -0.663 57.597 58.200 0.099 0.000 0.850 1098 S CB 0.782 64.043 63.200 0.102 0.000 1.118 1098 S HN 0.718 nan 8.310 nan 0.000 0.461 1099 L N 2.329 123.643 121.223 0.152 0.000 2.276 1099 L HA 0.618 4.958 4.340 -0.000 0.000 0.286 1099 L C -0.096 176.903 176.870 0.215 0.000 1.024 1099 L CA -0.124 54.836 54.840 0.199 0.000 0.826 1099 L CB 1.600 43.741 42.059 0.137 0.000 1.211 1099 L HN 0.836 nan 8.230 nan 0.000 0.422 1114 Y N 3.673 123.863 120.300 -0.183 0.000 2.316 1114 Y HA 0.481 5.031 4.550 -0.000 0.000 0.331 1114 Y C -0.811 174.986 175.900 -0.173 0.000 1.083 1114 Y CA -0.205 57.811 58.100 -0.139 0.000 1.206 1114 Y CB 0.687 39.116 38.460 -0.052 0.000 1.195 1114 Y HN 0.660 nan 8.280 nan 0.000 0.497 1115 H N 4.030 122.857 119.070 -0.405 0.000 2.658 1115 H HA 0.759 5.315 4.556 -0.000 0.000 0.337 1115 H C -1.120 173.795 175.328 -0.687 0.000 1.009 1115 H CA -0.962 54.822 56.048 -0.440 0.000 1.231 1115 H CB 1.373 31.028 29.762 -0.178 0.000 1.508 1115 H HN 0.774 nan 8.280 nan 0.000 0.517 1116 A N 2.786 125.281 122.820 -0.542 0.000 2.393 1116 A HA 0.596 4.916 4.320 -0.000 0.000 0.306 1116 A C -0.649 176.802 177.584 -0.221 0.000 1.050 1116 A CA -0.736 50.935 52.037 -0.610 0.000 0.724 1116 A CB 1.346 19.840 19.000 -0.843 0.000 1.248 1116 A HN 0.619 nan 8.150 nan 0.000 0.424 1117 T N 5.266 119.792 114.554 -0.046 0.000 2.934 1117 T HA 0.507 4.857 4.350 -0.000 0.000 0.328 1117 T C -2.744 172.114 174.700 0.264 0.000 1.068 1117 T CA -0.899 61.261 62.100 0.100 0.000 1.018 1117 T CB 1.229 70.127 68.868 0.051 0.000 1.009 1117 T HN 0.575 nan 8.240 nan 0.000 0.471 1118 P HA 0.089 nan 4.420 nan 0.000 0.269 1118 P C -1.876 175.481 177.300 0.094 0.000 1.217 1118 P CA -0.984 62.231 63.100 0.192 0.000 0.783 1118 P CB 0.329 32.115 31.700 0.143 0.000 0.898 1119 P HA -0.191 nan 4.420 nan 0.000 0.219 1119 P C 1.395 178.698 177.300 0.006 0.000 0.910 1119 P CA 1.451 64.554 63.100 0.005 0.000 1.033 1119 P CB -0.303 31.384 31.700 -0.023 0.000 0.630 1120 L N -1.392 119.830 121.223 -0.003 0.000 3.033 1120 L HA -0.104 4.236 4.340 -0.000 0.000 0.261 1120 L C 1.389 178.247 176.870 -0.021 0.000 1.153 1120 L CA 1.064 55.898 54.840 -0.012 0.000 0.888 1120 L CB -1.266 40.788 42.059 -0.010 0.000 1.136 1120 L HN 0.177 nan 8.230 nan 0.000 0.447 1121 K N -0.026 120.364 120.400 -0.017 0.000 2.149 1121 K HA 0.705 5.025 4.320 -0.000 0.000 0.241 1121 K C -0.283 176.269 176.600 -0.080 0.000 1.083 1121 K CA -1.041 55.218 56.287 -0.047 0.000 0.885 1121 K CB 1.675 34.175 32.500 0.001 0.000 1.374 1121 K HN -0.162 nan 8.250 nan 0.000 0.511 1122 R N 1.067 121.472 120.500 -0.158 0.000 3.207 1122 R HA 0.280 4.620 4.340 -0.000 0.000 0.238 1122 R C -1.936 174.205 176.300 -0.264 0.000 1.724 1122 R CA -0.053 55.941 56.100 -0.176 0.000 1.079 1122 R CB 0.254 30.438 30.300 -0.194 0.000 1.503 1122 R HN 0.568 nan 8.270 nan 0.000 0.471 1123 F N 0.403 120.279 119.950 -0.123 0.000 2.789 1123 F HA 0.433 4.960 4.527 -0.000 0.000 0.319 1123 F C 0.516 176.190 175.800 -0.209 0.000 1.168 1123 F CA -0.742 57.127 58.000 -0.219 0.000 0.934 1123 F CB 2.399 41.261 39.000 -0.230 0.000 1.375 1123 F HN 0.119 nan 8.300 nan 0.000 0.480 1124 K N -0.799 119.568 120.400 -0.056 0.000 2.658 1124 K HA 0.105 4.425 4.320 -0.000 0.000 0.202 1124 K C -1.127 175.443 176.600 -0.050 0.000 1.563 1124 K CA -0.248 55.938 56.287 -0.169 0.000 1.129 1124 K CB 0.538 32.730 32.500 -0.513 0.000 1.507 1124 K HN 0.300 nan 8.250 nan 0.000 0.581 1125 D N 2.766 123.122 120.400 -0.074 0.000 2.382 1125 D HA 0.024 4.664 4.640 -0.000 0.000 0.259 1125 D C 1.270 177.647 176.300 0.130 0.000 1.224 1125 D CA 0.273 54.325 54.000 0.086 0.000 0.894 1125 D CB 0.860 41.727 40.800 0.113 0.000 1.127 1125 D HN -0.016 nan 8.370 nan 0.000 0.487 1126 M N 1.878 121.535 119.600 0.095 0.000 2.327 1126 M HA -0.214 4.266 4.480 -0.000 0.000 0.258 1126 M C 1.382 177.732 176.300 0.083 0.000 1.079 1126 M CA 1.398 56.742 55.300 0.073 0.000 1.056 1126 M CB -0.759 31.885 32.600 0.074 0.000 1.387 1126 M HN 0.472 nan 8.290 nan 0.000 0.423 1127 E N -0.966 119.290 120.200 0.094 0.000 2.267 1127 E HA -0.201 4.149 4.350 -0.000 0.000 0.197 1127 E C 1.405 177.926 176.600 -0.132 0.000 0.998 1127 E CA 1.191 57.579 56.400 -0.020 0.000 0.830 1127 E CB -0.231 29.427 29.700 -0.069 0.000 0.751 1127 E HN 0.575 nan 8.360 nan 0.000 0.491 1128 Y N 0.263 120.490 120.300 -0.122 0.000 2.510 1128 Y HA 0.159 4.709 4.550 -0.000 0.000 0.273 1128 Y C 1.012 176.917 175.900 0.007 0.000 1.119 1128 Y CA -0.097 57.932 58.100 -0.118 0.000 1.286 1128 Y CB 0.197 38.458 38.460 -0.331 0.000 1.061 1128 Y HN -0.098 nan 8.280 nan 0.000 0.542 1129 L N 0.731 122.047 121.223 0.156 0.000 2.467 1129 L HA 0.097 4.437 4.340 -0.000 0.000 0.270 1129 L C 1.006 177.928 176.870 0.085 0.000 1.205 1129 L CA -0.227 54.689 54.840 0.128 0.000 0.828 1129 L CB 0.492 42.613 42.059 0.103 0.000 1.101 1129 L HN 0.127 nan 8.230 nan 0.000 0.479 1130 S N 0.768 116.518 115.700 0.085 0.000 2.686 1130 S HA 0.321 4.791 4.470 -0.000 0.000 0.270 1130 S C 1.139 175.771 174.600 0.053 0.000 1.194 1130 S CA -0.255 57.981 58.200 0.060 0.000 0.990 1130 S CB 1.322 64.558 63.200 0.061 0.000 1.029 1130 S HN 0.753 nan 8.310 nan 0.000 0.560 1131 G N 0.589 109.414 108.800 0.041 0.000 2.514 1131 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.217 1131 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.217 1131 G C 1.405 176.332 174.900 0.045 0.000 1.198 1131 G CA 0.850 45.973 45.100 0.039 0.000 0.780 1131 G HN 1.053 nan 8.290 nan 0.000 0.565 1132 G N 0.439 109.267 108.800 0.046 0.000 2.446 1132 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.217 1132 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.217 1132 G C 1.645 176.583 174.900 0.064 0.000 1.168 1132 G CA 1.219 46.348 45.100 0.048 0.000 0.771 1132 G HN 0.535 nan 8.290 nan 0.000 0.551 1133 E N 0.039 120.284 120.200 0.076 0.000 2.058 1133 E HA -0.153 4.197 4.350 -0.000 0.000 0.194 1133 E C 2.402 179.072 176.600 0.117 0.000 0.997 1133 E CA 1.166 57.629 56.400 0.105 0.000 0.801 1133 E CB -0.110 29.657 29.700 0.112 0.000 0.746 1133 E HN 0.401 nan 8.360 nan 0.000 0.450 1134 K N 0.104 120.558 120.400 0.091 0.000 2.097 1134 K HA -0.134 4.186 4.320 -0.000 0.000 0.206 1134 K C 2.135 178.784 176.600 0.082 0.000 1.049 1134 K CA 1.509 57.848 56.287 0.088 0.000 0.933 1134 K CB 0.029 32.568 32.500 0.066 0.000 0.717 1134 K HN 0.039 nan 8.250 nan 0.000 0.442 1135 T N 0.397 114.989 114.554 0.063 0.000 2.708 1135 T HA -0.118 4.232 4.350 -0.000 0.000 0.266 1135 T C 1.791 176.517 174.700 0.043 0.000 1.037 1135 T CA 1.478 63.601 62.100 0.039 0.000 1.146 1135 T CB -0.111 68.776 68.868 0.032 0.000 0.865 1135 T HN -0.017 nan 8.240 nan 0.000 0.435 1136 V N 1.726 121.688 119.914 0.081 0.000 2.343 1136 V HA -0.161 3.959 4.120 -0.000 0.000 0.247 1136 V C 2.859 179.075 176.094 0.203 0.000 1.051 1136 V CA 1.648 64.013 62.300 0.110 0.000 1.036 1136 V CB -1.224 30.671 31.823 0.119 0.000 0.654 1136 V HN 0.521 nan 8.190 nan 0.000 0.451 1137 A N 0.103 123.073 122.820 0.249 0.000 1.902 1137 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 1137 A C 2.443 180.144 177.584 0.195 0.000 1.181 1137 A CA 2.137 54.330 52.037 0.260 0.000 0.623 1137 A CB -0.796 18.305 19.000 0.168 0.000 0.818 1137 A HN 0.566 nan 8.150 nan 0.000 0.443 1138 A N -0.300 122.574 122.820 0.090 0.000 1.877 1138 A HA -0.048 4.272 4.320 -0.000 0.000 0.216 1138 A C 2.163 179.645 177.584 -0.170 0.000 1.186 1138 A CA 1.489 53.506 52.037 -0.034 0.000 0.620 1138 A CB -0.635 18.345 19.000 -0.034 0.000 0.822 1138 A HN 0.468 nan 8.150 nan 0.000 0.443 1139 L N -0.858 120.246 121.223 -0.198 0.000 2.131 1139 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 1139 L C 3.067 179.636 176.870 -0.502 0.000 1.092 1139 L CA 0.910 55.461 54.840 -0.483 0.000 0.759 1139 L CB -0.504 41.342 42.059 -0.355 0.000 0.903 1139 L HN 0.482 nan 8.230 nan 0.000 0.435 1140 A N -0.048 122.707 122.820 -0.107 0.000 1.855 1140 A HA -0.198 4.122 4.320 -0.000 0.000 0.215 1140 A C 2.277 179.844 177.584 -0.029 0.000 1.191 1140 A CA 1.296 53.371 52.037 0.064 0.000 0.613 1140 A CB -0.734 18.460 19.000 0.324 0.000 0.829 1140 A HN 0.337 nan 8.150 nan 0.000 0.442 1141 L N -0.423 120.712 121.223 -0.147 0.000 2.012 1141 L HA -0.170 4.169 4.340 -0.000 0.000 0.210 1141 L C 2.569 179.314 176.870 -0.208 0.000 1.073 1141 L CA 1.623 56.286 54.840 -0.295 0.000 0.748 1141 L CB -0.308 41.388 42.059 -0.604 0.000 0.891 1141 L HN 0.486 nan 8.230 nan 0.000 0.431 1142 L N -0.259 120.799 121.223 -0.275 0.000 1.990 1142 L HA -0.321 4.019 4.340 -0.000 0.000 0.213 1142 L C 2.473 179.287 176.870 -0.093 0.000 1.072 1142 L CA 2.248 56.931 54.840 -0.260 0.000 0.755 1142 L CB -1.049 40.726 42.059 -0.474 0.000 0.889 1142 L HN 0.230 nan 8.230 nan 0.000 0.432 1143 F N -0.000 119.925 119.950 -0.041 0.000 2.146 1143 F HA -0.157 4.370 4.527 -0.000 0.000 0.298 1143 F C 2.663 178.529 175.800 0.110 0.000 1.096 1143 F CA 0.637 58.668 58.000 0.052 0.000 1.275 1143 F CB -0.473 38.494 39.000 -0.055 0.000 1.008 1143 F HN 0.228 nan 8.300 nan 0.000 0.480 1144 A N 1.156 124.108 122.820 0.221 0.000 1.851 1144 A HA -0.199 4.120 4.320 -0.000 0.000 0.216 1144 A C 2.123 179.779 177.584 0.120 0.000 1.195 1144 A CA 1.777 53.906 52.037 0.154 0.000 0.622 1144 A CB -1.179 17.863 19.000 0.070 0.000 0.831 1144 A HN 0.359 nan 8.150 nan 0.000 0.444 1145 I N 0.196 120.792 120.570 0.043 0.000 2.151 1145 I HA -0.317 3.853 4.170 -0.000 0.000 0.243 1145 I C 2.383 178.558 176.117 0.095 0.000 1.080 1145 I CA 1.787 63.092 61.300 0.007 0.000 1.339 1145 I CB -0.487 37.464 38.000 -0.081 0.000 1.039 1145 I HN 0.502 nan 8.210 nan 0.000 0.409 1146 N N 0.807 119.610 118.700 0.172 0.000 2.550 1146 N HA -0.135 4.605 4.740 -0.000 0.000 0.186 1146 N C 1.821 177.418 175.510 0.146 0.000 1.110 1146 N CA 1.249 54.403 53.050 0.173 0.000 0.912 1146 N CB 0.130 38.812 38.487 0.325 0.000 0.968 1146 N HN 0.417 nan 8.380 nan 0.000 0.448 1147 S N -0.803 115.018 115.700 0.201 0.000 2.481 1147 S HA -0.115 4.355 4.470 -0.000 0.000 0.231 1147 S C 1.843 176.538 174.600 0.159 0.000 0.996 1147 S CA 0.047 58.364 58.200 0.195 0.000 0.942 1147 S CB -0.495 62.833 63.200 0.214 0.000 0.768 1147 S HN 0.400 nan 8.310 nan 0.000 0.520 1148 Y N 2.499 122.789 120.300 -0.017 0.000 2.084 1148 Y HA 0.120 4.670 4.550 -0.000 0.000 0.279 1148 Y C 1.288 176.999 175.900 -0.316 0.000 1.119 1148 Y CA 1.361 59.285 58.100 -0.293 0.000 1.101 1148 Y CB -0.459 37.916 38.460 -0.143 0.000 0.989 1148 Y HN 0.359 nan 8.280 nan 0.000 0.484 1149 Q N 1.674 121.256 119.800 -0.362 0.000 2.721 1149 Q HA 0.275 4.615 4.340 -0.000 0.000 0.257 1149 Q C -2.541 173.300 176.000 -0.265 0.000 1.070 1149 Q CA -2.338 53.213 55.803 -0.420 0.000 0.910 1149 Q CB 0.921 29.442 28.738 -0.362 0.000 1.163 1149 Q HN 0.197 nan 8.270 nan 0.000 0.501 1150 P HA -0.166 nan 4.420 nan 0.000 0.257 1150 P C -0.197 176.911 177.300 -0.320 0.000 1.153 1150 P CA 0.701 63.667 63.100 -0.224 0.000 0.762 1150 P CB 0.623 32.221 31.700 -0.170 0.000 0.743 1151 S N 5.181 120.618 115.700 -0.439 0.000 2.617 1151 S HA 0.307 4.777 4.470 -0.000 0.000 0.269 1151 S C -1.121 173.097 174.600 -0.637 0.000 1.292 1151 S CA -1.550 56.273 58.200 -0.629 0.000 1.010 1151 S CB 0.123 62.824 63.200 -0.832 0.000 0.944 1151 S HN 0.315 nan 8.310 nan 0.000 0.536 1152 P HA 0.131 nan 4.420 nan 0.000 0.229 1152 P C -0.274 176.822 177.300 -0.339 0.000 1.160 1152 P CA 0.690 63.531 63.100 -0.432 0.000 0.777 1152 P CB -0.324 31.228 31.700 -0.247 0.000 0.814 1153 F N -2.911 116.785 119.950 -0.423 0.000 2.719 1153 F HA 0.619 5.146 4.527 -0.000 0.000 0.309 1153 F C -1.449 174.116 175.800 -0.393 0.000 1.138 1153 F CA -2.251 55.529 58.000 -0.367 0.000 0.943 1153 F CB 0.184 39.056 39.000 -0.215 0.000 1.304 1153 F HN -0.386 nan 8.300 nan 0.000 0.445 1154 F N 1.023 121.008 119.950 0.057 0.000 2.508 1154 F HA 0.744 5.271 4.527 -0.000 0.000 0.325 1154 F C -0.526 175.388 175.800 0.190 0.000 1.090 1154 F CA -1.299 56.770 58.000 0.115 0.000 0.945 1154 F CB 2.389 41.337 39.000 -0.087 0.000 1.156 1154 F HN 0.375 nan 8.300 nan 0.000 0.463 1155 V N 5.168 125.335 119.914 0.422 0.000 2.325 1155 V HA 0.344 4.464 4.120 -0.000 0.000 0.280 1155 V C -0.498 175.671 176.094 0.124 0.000 1.016 1155 V CA -0.595 61.835 62.300 0.215 0.000 0.818 1155 V CB 1.138 33.035 31.823 0.123 0.000 1.019 1155 V HN 0.508 nan 8.190 nan 0.000 0.434 1156 L N 3.856 125.173 121.223 0.156 0.000 2.272 1156 L HA 0.537 4.877 4.340 -0.000 0.000 0.289 1156 L C 0.732 177.652 176.870 0.084 0.000 1.032 1156 L CA -0.330 54.569 54.840 0.098 0.000 0.810 1156 L CB 1.417 43.557 42.059 0.136 0.000 1.205 1156 L HN 0.487 nan 8.230 nan 0.000 0.422 1157 D N 1.912 122.334 120.400 0.037 0.000 1.992 1157 D HA -0.021 4.619 4.640 -0.000 0.000 0.304 1157 D C 0.387 176.743 176.300 0.093 0.000 1.099 1157 D CA 0.434 54.473 54.000 0.066 0.000 0.846 1157 D CB 0.607 41.444 40.800 0.061 0.000 1.011 1157 D HN 0.479 nan 8.370 nan 0.000 0.336 1158 E N 1.171 121.425 120.200 0.090 0.000 2.368 1158 E HA 0.071 4.420 4.350 -0.000 0.000 0.283 1158 E C 1.549 178.193 176.600 0.073 0.000 1.476 1158 E CA -0.118 56.338 56.400 0.092 0.000 1.786 1158 E CB 0.522 30.277 29.700 0.091 0.000 1.518 1158 E HN 0.237 nan 8.360 nan 0.000 0.456 1159 V N -1.108 118.844 119.914 0.064 0.000 2.688 1159 V HA -0.260 3.860 4.120 -0.000 0.000 0.256 1159 V C 1.305 177.423 176.094 0.041 0.000 1.084 1159 V CA 2.087 64.409 62.300 0.037 0.000 1.103 1159 V CB -0.689 31.141 31.823 0.012 0.000 0.688 1159 V HN 0.245 nan 8.190 nan 0.000 0.480 1160 D N 0.311 120.747 120.400 0.061 0.000 2.325 1160 D HA 0.340 4.980 4.640 -0.000 0.000 0.225 1160 D C 1.733 178.064 176.300 0.051 0.000 1.096 1160 D CA 0.646 54.679 54.000 0.056 0.000 0.844 1160 D CB 0.228 41.069 40.800 0.068 0.000 0.925 1160 D HN 0.479 nan 8.370 nan 0.000 0.513 1161 A N 1.001 123.852 122.820 0.053 0.000 1.908 1161 A HA 0.034 4.354 4.320 -0.000 0.000 0.218 1161 A C 2.297 179.906 177.584 0.040 0.000 1.181 1161 A CA 1.693 53.759 52.037 0.050 0.000 0.627 1161 A CB -0.743 18.288 19.000 0.052 0.000 0.818 1161 A HN 0.413 nan 8.150 nan 0.000 0.445 1162 A N -1.183 121.659 122.820 0.037 0.000 2.275 1162 A HA 0.508 4.828 4.320 -0.000 0.000 0.212 1162 A C 0.748 178.351 177.584 0.032 0.000 1.201 1162 A CA -0.291 51.767 52.037 0.034 0.000 0.843 1162 A CB -0.257 18.764 19.000 0.034 0.000 0.873 1162 A HN 0.411 nan 8.150 nan 0.000 0.492 1163 L N 0.300 121.542 121.223 0.032 0.000 2.418 1163 L HA 0.240 4.580 4.340 -0.000 0.000 0.265 1163 L C 0.050 176.934 176.870 0.024 0.000 1.143 1163 L CA -0.921 53.937 54.840 0.029 0.000 0.809 1163 L CB 0.377 42.454 42.059 0.030 0.000 1.124 1163 L HN 0.130 nan 8.230 nan 0.000 0.456 1164 D N 0.556 120.968 120.400 0.021 0.000 2.352 1164 D HA 0.009 4.649 4.640 -0.000 0.000 0.238 1164 D C 0.916 177.222 176.300 0.011 0.000 1.286 1164 D CA 0.146 54.156 54.000 0.016 0.000 0.923 1164 D CB 0.978 41.787 40.800 0.015 0.000 1.146 1164 D HN 0.463 nan 8.370 nan 0.000 0.471 1165 I N 0.089 120.662 120.570 0.006 0.000 2.617 1165 I HA -0.198 3.972 4.170 -0.000 0.000 0.256 1165 I C 1.597 177.714 176.117 0.001 0.000 1.167 1165 I CA 0.888 62.187 61.300 -0.001 0.000 1.469 1165 I CB 0.186 38.182 38.000 -0.006 0.000 1.098 1165 I HN 0.239 nan 8.210 nan 0.000 0.436 1166 T N 0.975 115.531 114.554 0.004 0.000 2.737 1166 T HA -0.139 4.211 4.350 -0.000 0.000 0.265 1166 T C 1.571 176.276 174.700 0.009 0.000 1.038 1166 T CA 2.065 64.168 62.100 0.005 0.000 1.144 1166 T CB -0.412 68.459 68.868 0.004 0.000 0.866 1166 T HN 0.480 nan 8.240 nan 0.000 0.434 1167 N N 0.356 119.063 118.700 0.011 0.000 2.188 1167 N HA -0.064 4.676 4.740 -0.000 0.000 0.184 1167 N C 1.848 177.371 175.510 0.022 0.000 1.018 1167 N CA 0.660 53.719 53.050 0.015 0.000 0.858 1167 N CB -0.144 38.354 38.487 0.019 0.000 0.989 1167 N HN 0.078 nan 8.380 nan 0.000 0.426 1168 V N 1.267 121.194 119.914 0.021 0.000 2.332 1168 V HA -0.290 3.830 4.120 -0.000 0.000 0.248 1168 V C 2.211 178.325 176.094 0.033 0.000 1.055 1168 V CA 1.700 64.016 62.300 0.027 0.000 1.038 1168 V CB -0.545 31.287 31.823 0.014 0.000 0.651 1168 V HN 0.350 nan 8.190 nan 0.000 0.450 1169 Q N -0.659 119.155 119.800 0.023 0.000 2.084 1169 Q HA -0.189 4.151 4.340 -0.000 0.000 0.202 1169 Q C 2.533 178.557 176.000 0.039 0.000 0.978 1169 Q CA 1.610 57.429 55.803 0.027 0.000 0.844 1169 Q CB -0.131 28.616 28.738 0.014 0.000 0.898 1169 Q HN 0.598 nan 8.270 nan 0.000 0.426 1170 R N -0.058 120.463 120.500 0.036 0.000 2.075 1170 R HA -0.105 4.235 4.340 -0.000 0.000 0.232 1170 R C 2.142 178.488 176.300 0.077 0.000 1.126 1170 R CA 1.003 57.131 56.100 0.048 0.000 0.963 1170 R CB -0.304 30.013 30.300 0.029 0.000 0.858 1170 R HN 0.271 nan 8.270 nan 0.000 0.435 1171 I N 1.182 121.790 120.570 0.062 0.000 2.252 1171 I HA -0.171 3.999 4.170 -0.000 0.000 0.245 1171 I C 2.622 178.775 176.117 0.060 0.000 1.102 1171 I CA 1.234 62.575 61.300 0.068 0.000 1.385 1171 I CB -1.508 36.525 38.000 0.054 0.000 1.064 1171 I HN 0.106 nan 8.210 nan 0.000 0.414 1172 A N 1.133 123.993 122.820 0.067 0.000 1.908 1172 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 1172 A C 2.616 180.242 177.584 0.070 0.000 1.181 1172 A CA 2.186 54.282 52.037 0.098 0.000 0.627 1172 A CB -0.847 18.237 19.000 0.140 0.000 0.818 1172 A HN 0.417 nan 8.150 nan 0.000 0.445 1173 A N -1.115 121.744 122.820 0.066 0.000 1.849 1173 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 1173 A C 2.147 179.739 177.584 0.013 0.000 1.202 1173 A CA 1.838 53.901 52.037 0.043 0.000 0.629 1173 A CB -1.232 17.796 19.000 0.047 0.000 0.834 1173 A HN 0.786 nan 8.150 nan 0.000 0.447 1174 Y N 0.484 120.744 120.300 -0.067 0.000 2.069 1174 Y HA -0.303 4.247 4.550 -0.000 0.000 0.278 1174 Y C 2.160 177.932 175.900 -0.213 0.000 1.175 1174 Y CA 2.217 60.284 58.100 -0.056 0.000 1.134 1174 Y CB -0.314 38.110 38.460 -0.060 0.000 0.965 1174 Y HN 0.314 nan 8.280 nan 0.000 0.498 1175 I N -0.149 120.296 120.570 -0.208 0.000 2.127 1175 I HA -0.383 3.787 4.170 -0.000 0.000 0.241 1175 I C 2.741 178.457 176.117 -0.668 0.000 1.075 1175 I CA 1.906 62.690 61.300 -0.860 0.000 1.334 1175 I CB -0.514 36.773 38.000 -1.188 0.000 1.040 1175 I HN 0.195 nan 8.210 nan 0.000 0.405 1176 R N 0.796 121.114 120.500 -0.303 0.000 2.083 1176 R HA -0.217 4.123 4.340 -0.000 0.000 0.237 1176 R C 2.493 178.725 176.300 -0.114 0.000 1.137 1176 R CA 1.690 57.774 56.100 -0.027 0.000 0.951 1176 R CB -0.243 30.133 30.300 0.127 0.000 0.851 1176 R HN 0.213 nan 8.270 nan 0.000 0.434 1177 R N -1.035 119.339 120.500 -0.210 0.000 2.237 1177 R HA -0.113 4.227 4.340 -0.000 0.000 0.219 1177 R C 0.961 176.965 176.300 -0.493 0.000 1.080 1177 R CA 1.310 57.215 56.100 -0.325 0.000 0.995 1177 R CB 0.068 30.136 30.300 -0.387 0.000 0.875 1177 R HN 0.446 nan 8.270 nan 0.000 0.462 1178 H N -0.495 118.366 119.070 -0.349 0.000 3.046 1178 H HA 0.081 4.636 4.556 -0.000 0.000 0.262 1178 H C -0.120 175.191 175.328 -0.028 0.000 1.044 1178 H CA -0.144 55.749 56.048 -0.257 0.000 1.209 1178 H CB 0.493 29.987 29.762 -0.447 0.000 1.507 1178 H HN 0.102 nan 8.280 nan 0.000 0.507 1179 R N 2.949 123.477 120.500 0.048 0.000 2.590 1179 R HA 0.194 4.534 4.340 -0.000 0.000 0.274 1179 R C -0.137 176.264 176.300 0.168 0.000 1.061 1179 R CA -0.103 56.135 56.100 0.230 0.000 1.081 1179 R CB -0.085 30.327 30.300 0.186 0.000 0.984 1179 R HN 0.325 nan 8.270 nan 0.000 0.448 1180 N N -0.257 118.554 118.700 0.186 0.000 3.261 1180 N HA 0.327 5.067 4.740 -0.000 0.000 0.248 1180 N C -2.777 172.792 175.510 0.098 0.000 1.498 1180 N CA -1.749 51.370 53.050 0.114 0.000 0.884 1180 N CB 0.860 39.395 38.487 0.080 0.000 1.428 1180 N HN 0.224 nan 8.380 nan 0.000 0.517 1181 P HA -0.078 nan 4.420 nan 0.000 0.218 1181 P C -0.175 177.137 177.300 0.019 0.000 1.146 1181 P CA 1.253 64.375 63.100 0.038 0.000 0.813 1181 P CB 0.075 31.787 31.700 0.020 0.000 0.778 1182 D N -1.848 118.564 120.400 0.020 0.000 2.346 1182 D HA 0.098 4.738 4.640 -0.000 0.000 0.206 1182 D C 0.636 176.926 176.300 -0.017 0.000 1.001 1182 D CA 0.449 54.442 54.000 -0.011 0.000 0.871 1182 D CB 0.453 41.242 40.800 -0.017 0.000 0.943 1182 D HN 0.184 nan 8.370 nan 0.000 0.518 1183 L N 2.027 123.273 121.223 0.040 0.000 2.442 1183 L HA 0.243 4.583 4.340 -0.000 0.000 0.261 1183 L C -0.799 176.141 176.870 0.116 0.000 1.000 1183 L CA -0.248 54.609 54.840 0.028 0.000 0.882 1183 L CB 1.769 43.894 42.059 0.109 0.000 1.207 1183 L HN -0.182 nan 8.230 nan 0.000 0.443 1184 Q N 3.161 123.001 119.800 0.067 0.000 2.267 1184 Q HA 0.371 4.711 4.340 -0.000 0.000 0.255 1184 Q C -1.696 174.373 176.000 0.115 0.000 0.923 1184 Q CA -0.428 55.468 55.803 0.154 0.000 0.925 1184 Q CB 1.267 30.067 28.738 0.102 0.000 1.195 1184 Q HN 0.461 nan 8.270 nan 0.000 0.417 1185 F N 4.602 124.663 119.950 0.185 0.000 2.375 1185 F HA 0.439 4.966 4.527 -0.000 0.000 0.361 1185 F C -0.222 175.703 175.800 0.209 0.000 1.117 1185 F CA -0.545 57.573 58.000 0.196 0.000 1.037 1185 F CB 1.081 40.084 39.000 0.005 0.000 1.192 1185 F HN 0.420 nan 8.300 nan 0.000 0.452 1186 I N 4.925 125.681 120.570 0.310 0.000 2.328 1186 I HA 0.377 4.547 4.170 -0.000 0.000 0.287 1186 I C -0.870 175.425 176.117 0.295 0.000 1.012 1186 I CA -0.668 60.779 61.300 0.245 0.000 1.195 1186 I CB 1.069 39.088 38.000 0.030 0.000 1.350 1186 I HN 0.181 nan 8.210 nan 0.000 0.464 1187 V N 7.627 127.753 119.914 0.355 0.000 2.495 1187 V HA 0.454 4.573 4.120 -0.000 0.000 0.298 1187 V C 0.084 176.339 176.094 0.270 0.000 1.031 1187 V CA -0.580 61.909 62.300 0.315 0.000 0.871 1187 V CB 2.294 34.343 31.823 0.376 0.000 0.988 1187 V HN 0.460 nan 8.190 nan 0.000 0.432 1188 I N 3.757 124.453 120.570 0.210 0.000 2.312 1188 I HA 0.553 4.723 4.170 -0.000 0.000 0.290 1188 I C 0.150 176.384 176.117 0.195 0.000 1.008 1188 I CA 0.275 61.685 61.300 0.184 0.000 1.226 1188 I CB 1.497 39.585 38.000 0.146 0.000 1.371 1188 I HN 0.651 nan 8.210 nan 0.000 0.468 1189 S N 5.390 121.228 115.700 0.231 0.000 2.588 1189 S HA 0.599 5.069 4.470 -0.000 0.000 0.275 1189 S C 0.154 174.936 174.600 0.303 0.000 1.130 1189 S CA -0.594 57.760 58.200 0.256 0.000 0.855 1189 S CB 1.724 65.104 63.200 0.301 0.000 1.116 1189 S HN 0.599 nan 8.310 nan 0.000 0.472 1190 L N 1.728 123.100 121.223 0.249 0.000 2.638 1190 L HA 0.353 4.693 4.340 -0.000 0.000 0.232 1190 L C 0.206 177.236 176.870 0.266 0.000 1.099 1190 L CA 0.188 55.183 54.840 0.258 0.000 0.883 1190 L CB 0.092 42.244 42.059 0.155 0.000 1.136 1190 L HN 0.452 nan 8.230 nan 0.000 0.492 1191 K N 0.884 121.371 120.400 0.145 0.000 2.285 1191 K HA 0.158 4.478 4.320 -0.000 0.000 0.286 1191 K C 0.149 176.431 176.600 -0.531 0.000 1.072 1191 K CA -0.289 55.954 56.287 -0.072 0.000 0.913 1191 K CB 1.074 33.552 32.500 -0.037 0.000 1.067 1191 K HN -0.078 nan 8.250 nan 0.000 0.479 1192 N N 1.226 119.497 118.700 -0.714 0.000 2.091 1192 N HA -0.175 4.564 4.740 -0.000 0.000 0.193 1192 N C 1.110 176.186 175.510 -0.723 0.000 1.021 1192 N CA 1.776 54.121 53.050 -1.176 0.000 0.862 1192 N CB -0.157 38.039 38.487 -0.486 0.000 1.018 1192 N HN 0.523 nan 8.380 nan 0.000 0.429 1193 T N 0.295 114.634 114.554 -0.359 0.000 2.822 1193 T HA -0.154 4.196 4.350 -0.000 0.000 0.270 1193 T C 1.668 176.285 174.700 -0.137 0.000 1.064 1193 T CA 0.932 62.919 62.100 -0.188 0.000 1.131 1193 T CB -0.065 68.744 68.868 -0.099 0.000 0.858 1193 T HN 0.176 nan 8.240 nan 0.000 0.483 1194 M N 1.002 120.505 119.600 -0.163 0.000 2.240 1194 M HA 0.196 4.676 4.480 -0.000 0.000 0.257 1194 M C 2.026 178.383 176.300 0.096 0.000 1.107 1194 M CA 1.085 56.403 55.300 0.031 0.000 1.169 1194 M CB -0.852 31.817 32.600 0.115 0.000 1.307 1194 M HN 0.452 nan 8.290 nan 0.000 0.447 1195 F N 0.017 120.012 119.950 0.075 0.000 2.604 1195 F HA 0.087 4.614 4.527 -0.000 0.000 0.298 1195 F C 1.618 177.363 175.800 -0.091 0.000 1.131 1195 F CA 0.500 58.496 58.000 -0.008 0.000 1.457 1195 F CB -1.468 37.540 39.000 0.014 0.000 1.095 1195 F HN 0.235 nan 8.300 nan 0.000 0.574 1196 E N 1.386 121.562 120.200 -0.039 0.000 2.085 1196 E HA -0.181 4.169 4.350 -0.000 0.000 0.194 1196 E C 1.455 178.032 176.600 -0.039 0.000 0.994 1196 E CA 1.553 57.947 56.400 -0.011 0.000 0.801 1196 E CB -0.213 29.434 29.700 -0.089 0.000 0.743 1196 E HN 0.513 nan 8.360 nan 0.000 0.453 1197 K N 1.000 121.362 120.400 -0.063 0.000 2.569 1197 K HA 0.099 4.419 4.320 -0.000 0.000 0.193 1197 K C 0.128 176.475 176.600 -0.422 0.000 1.026 1197 K CA -0.191 56.042 56.287 -0.089 0.000 1.093 1197 K CB 0.415 32.963 32.500 0.080 0.000 0.849 1197 K HN -0.052 nan 8.250 nan 0.000 0.509 1198 S N 1.270 116.600 115.700 -0.616 0.000 2.614 1198 S HA 0.046 4.516 4.470 -0.000 0.000 0.265 1198 S C 0.550 174.894 174.600 -0.426 0.000 1.303 1198 S CA -0.686 56.898 58.200 -1.028 0.000 1.000 1198 S CB 0.988 63.843 63.200 -0.575 0.000 0.935 1198 S HN 0.131 nan 8.310 nan 0.000 0.551 1199 D N 0.555 120.786 120.400 -0.283 0.000 2.201 1199 D HA 0.321 4.961 4.640 -0.000 0.000 0.209 1199 D C 0.585 176.876 176.300 -0.015 0.000 0.961 1199 D CA 0.851 54.822 54.000 -0.049 0.000 0.861 1199 D CB 0.058 40.896 40.800 0.064 0.000 0.997 1199 D HN 0.558 nan 8.370 nan 0.000 0.486 1200 A N -0.472 122.340 122.820 -0.012 0.000 2.564 1200 A HA 0.756 5.076 4.320 -0.000 0.000 0.288 1200 A C -1.601 175.984 177.584 0.001 0.000 1.164 1200 A CA -0.571 51.477 52.037 0.018 0.000 0.712 1200 A CB 1.223 20.264 19.000 0.068 0.000 1.303 1200 A HN 0.048 nan 8.150 nan 0.000 0.418 1201 L N 0.086 121.303 121.223 -0.011 0.000 2.422 1201 L HA 0.610 4.949 4.340 -0.000 0.000 0.264 1201 L C -1.295 175.554 176.870 -0.036 0.000 0.984 1201 L CA -1.004 53.813 54.840 -0.038 0.000 0.819 1201 L CB 2.309 44.300 42.059 -0.112 0.000 1.330 1201 L HN 0.415 nan 8.230 nan 0.000 0.410 1202 V N 1.443 121.342 119.914 -0.025 0.000 2.326 1202 V HA 0.478 4.598 4.120 -0.000 0.000 0.281 1202 V C 0.487 176.565 176.094 -0.027 0.000 1.015 1202 V CA -0.501 61.774 62.300 -0.041 0.000 0.823 1202 V CB 1.387 33.181 31.823 -0.048 0.000 1.009 1202 V HN 0.866 nan 8.190 nan 0.000 0.436 1203 G N 3.833 112.623 108.800 -0.018 0.000 2.338 1203 G HA2 0.560 4.520 3.960 -0.000 0.000 0.298 1203 G HA3 0.560 4.520 3.960 -0.000 0.000 0.298 1203 G C -0.715 174.234 174.900 0.082 0.000 1.140 1203 G CA -0.271 44.834 45.100 0.008 0.000 0.860 1203 G HN 0.506 nan 8.290 nan 0.000 0.470 1204 V N 2.958 122.918 119.914 0.076 0.000 2.581 1204 V HA 0.705 4.825 4.120 -0.000 0.000 0.303 1204 V C -0.500 175.653 176.094 0.098 0.000 1.041 1204 V CA -0.583 61.746 62.300 0.048 0.000 0.907 1204 V CB 0.915 32.773 31.823 0.059 0.000 0.994 1204 V HN 0.833 nan 8.190 nan 0.000 0.442 1205 Y N 2.491 122.772 120.300 -0.033 0.000 2.625 1205 Y HA 0.830 5.380 4.550 -0.000 0.000 0.338 1205 Y C -0.677 175.184 175.900 -0.066 0.000 1.123 1205 Y CA -1.511 56.564 58.100 -0.042 0.000 1.046 1205 Y CB 1.274 39.714 38.460 -0.034 0.000 1.299 1205 Y HN 0.345 nan 8.280 nan 0.000 0.464 1206 R N 1.216 121.775 120.500 0.097 0.000 2.573 1206 R HA 0.351 4.691 4.340 -0.000 0.000 0.272 1206 R C -0.962 175.416 176.300 0.130 0.000 1.009 1206 R CA -0.839 55.259 56.100 -0.004 0.000 1.059 1206 R CB 1.401 31.701 30.300 0.001 0.000 1.112 1206 R HN 0.834 nan 8.270 nan 0.000 0.517 1207 Q N 2.825 122.648 119.800 0.039 0.000 3.064 1207 Q HA 0.055 4.395 4.340 -0.000 0.000 0.258 1207 Q C 0.617 176.635 176.000 0.030 0.000 0.972 1207 Q CA -0.073 55.780 55.803 0.082 0.000 0.761 1207 Q CB 0.952 29.736 28.738 0.075 0.000 1.281 1207 Q HN 0.693 nan 8.270 nan 0.000 0.455 1208 Q N 0.268 120.087 119.800 0.031 0.000 2.142 1208 Q HA -0.332 4.008 4.340 -0.000 0.000 0.213 1208 Q C 0.727 176.737 176.000 0.016 0.000 1.004 1208 Q CA 1.964 57.778 55.803 0.018 0.000 0.883 1208 Q CB -0.116 28.634 28.738 0.018 0.000 0.939 1208 Q HN 0.327 nan 8.270 nan 0.000 0.413 1209 Q N 1.066 120.877 119.800 0.018 0.000 2.002 1209 Q HA -0.165 4.175 4.340 -0.000 0.000 0.204 1209 Q C 1.838 177.846 176.000 0.014 0.000 0.988 1209 Q CA 2.089 57.901 55.803 0.014 0.000 0.843 1209 Q CB -0.263 28.483 28.738 0.014 0.000 0.908 1209 Q HN 0.634 nan 8.270 nan 0.000 0.420 1210 E N 0.235 120.440 120.200 0.009 0.000 2.478 1210 E HA -0.149 4.200 4.350 -0.000 0.000 0.198 1210 E C -0.388 176.215 176.600 0.005 0.000 1.046 1210 E CA 0.349 56.748 56.400 -0.002 0.000 0.870 1210 E CB -0.082 29.608 29.700 -0.017 0.000 0.818 1210 E HN 0.374 nan 8.360 nan 0.000 0.527 1211 N N 0.461 119.171 118.700 0.017 0.000 2.688 1211 N HA -0.216 4.523 4.740 -0.000 0.000 0.258 1211 N C -1.820 173.717 175.510 0.045 0.000 1.016 1211 N CA 0.958 54.032 53.050 0.040 0.000 0.747 1211 N CB -1.114 37.422 38.487 0.081 0.000 0.895 1211 N HN 0.140 nan 8.380 nan 0.000 0.543 1212 S N -0.694 114.981 115.700 -0.043 0.000 2.607 1212 S HA 0.760 5.230 4.470 -0.000 0.000 0.273 1212 S C -0.670 173.786 174.600 -0.241 0.000 1.148 1212 S CA -0.252 57.872 58.200 -0.127 0.000 0.833 1212 S CB 1.449 64.548 63.200 -0.167 0.000 1.130 1212 S HN 0.274 nan 8.310 nan 0.000 0.470 1213 S N 1.828 117.272 115.700 -0.427 0.000 2.646 1213 S HA 0.724 5.194 4.470 -0.000 0.000 0.276 1213 S C -0.808 173.452 174.600 -0.567 0.000 1.222 1213 S CA -0.795 57.029 58.200 -0.627 0.000 1.014 1213 S CB 0.841 63.334 63.200 -1.178 0.000 0.991 1213 S HN 0.579 nan 8.310 nan 0.000 0.533 1214 K N 0.929 120.921 120.400 -0.681 0.000 2.466 1214 K HA 0.588 4.907 4.320 -0.000 0.000 0.260 1214 K C -1.266 175.045 176.600 -0.483 0.000 1.011 1214 K CA -0.689 55.213 56.287 -0.641 0.000 0.871 1214 K CB 1.397 33.243 32.500 -1.089 0.000 1.404 1214 K HN 0.359 nan 8.250 nan 0.000 0.450 1215 I N 2.038 122.503 120.570 -0.175 0.000 2.730 1215 I HA 0.539 4.709 4.170 -0.000 0.000 0.298 1215 I C -0.072 176.104 176.117 0.099 0.000 1.089 1215 I CA -0.975 60.322 61.300 -0.005 0.000 1.041 1215 I CB 1.810 39.815 38.000 0.007 0.000 1.235 1215 I HN 0.621 nan 8.210 nan 0.000 0.423 1216 I N 0.942 121.580 120.570 0.112 0.000 2.841 1216 I HA 0.724 4.894 4.170 -0.000 0.000 0.298 1216 I C -0.702 175.428 176.117 0.023 0.000 1.304 1216 I CA -0.454 60.899 61.300 0.089 0.000 1.019 1216 I CB 2.529 40.603 38.000 0.124 0.000 1.282 1216 I HN 0.583 nan 8.210 nan 0.000 0.432 1217 T N 3.085 117.636 114.554 -0.006 0.000 2.930 1217 T HA 0.800 5.150 4.350 -0.000 0.000 0.290 1217 T C -0.787 173.904 174.700 -0.015 0.000 1.052 1217 T CA -0.903 61.180 62.100 -0.029 0.000 1.017 1217 T CB 2.390 71.226 68.868 -0.054 0.000 1.137 1217 T HN 0.800 nan 8.240 nan 0.000 0.511 1218 L N 1.192 122.404 121.223 -0.018 0.000 2.526 1218 L HA 0.488 4.828 4.340 -0.000 0.000 0.263 1218 L C -1.888 174.992 176.870 0.016 0.000 0.943 1218 L CA -0.739 54.100 54.840 -0.001 0.000 0.859 1218 L CB 2.279 44.315 42.059 -0.038 0.000 1.313 1218 L HN 0.799 nan 8.230 nan 0.000 0.406 1219 D N 4.538 124.977 120.400 0.065 0.000 2.317 1219 D HA 0.284 4.924 4.640 -0.000 0.000 0.234 1219 D C 0.541 176.931 176.300 0.150 0.000 1.112 1219 D CA -0.178 53.872 54.000 0.084 0.000 0.840 1219 D CB 1.412 42.262 40.800 0.083 0.000 1.078 1219 D HN 0.557 nan 8.370 nan 0.000 0.486 1220 L N 2.682 123.958 121.223 0.087 0.000 2.592 1220 L HA -0.007 4.333 4.340 -0.000 0.000 0.227 1220 L C 2.062 179.042 176.870 0.183 0.000 1.127 1220 L CA 0.168 55.073 54.840 0.109 0.000 0.884 1220 L CB -0.125 41.920 42.059 -0.023 0.000 1.065 1220 L HN 0.378 nan 8.230 nan 0.000 0.457 1221 S N -1.463 114.314 115.700 0.128 0.000 2.507 1221 S HA -0.125 4.345 4.470 -0.000 0.000 0.235 1221 S C 1.320 175.977 174.600 0.094 0.000 0.988 1221 S CA 0.887 59.142 58.200 0.093 0.000 0.944 1221 S CB -0.538 62.699 63.200 0.062 0.000 0.762 1221 S HN 0.548 nan 8.310 nan 0.000 0.526 1222 N N -0.306 118.472 118.700 0.130 0.000 2.446 1222 N HA 0.135 4.875 4.740 -0.000 0.000 0.179 1222 N C -0.462 174.971 175.510 -0.127 0.000 1.054 1222 N CA 0.417 53.440 53.050 -0.045 0.000 0.905 1222 N CB 0.115 38.487 38.487 -0.191 0.000 0.973 1222 N HN 0.424 nan 8.380 nan 0.000 0.448 1223 Y N 0.000 120.300 120.300 -0.000 0.000 2.660 1223 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 1223 Y CA 0.000 58.101 58.100 0.001 0.000 1.940 1223 Y CB 0.000 38.462 38.460 0.004 0.000 1.050 1223 Y HN 0.000 nan 8.280 nan 0.000 0.758