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 2pm9_1_B DATA FIRST_RESID 2 DATA SEQUENCE VVIANAHNEM IHDAVMDYYG KRMATCSSDK TIKIFEVEGE THKLIDTLTG DATA SEQUENCE HEGPVWRVDW AHPKFGTILA SCSYDGKVMI WKEENGRWSQ IAVHAVHSAS DATA SEQUENCE VNSVQWAPHE YGPMLLVASS DGKVSVVEFK ENGTTSPIII DAHAIGVNSA DATA SEQUENCE SWAPATXXXX XXXXXXXESR KFVTGGADNL VKIWKYNSDA QTYVLESTLE DATA SEQUENCE GHSDWVRDVA WSPTVLLRSY MASVSQDRTC IIWTQDNEQG PWKKTLLKEE DATA SEQUENCE KFPDVLWRAS WSLSGNVLAL SGGDNKVTLW KENLEGKWEP A 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.026 176.094 -0.113 0.000 1.182 2 V CA 0.000 62.282 62.300 -0.029 0.000 1.235 2 V CB 0.000 31.815 31.823 -0.013 0.000 1.184 3 V N 2.250 122.091 119.914 -0.121 0.000 2.694 3 V HA 0.090 4.211 4.120 0.001 0.000 0.306 3 V C 0.542 176.378 176.094 -0.430 0.000 1.054 3 V CA 0.690 62.875 62.300 -0.192 0.000 1.161 3 V CB 1.002 32.761 31.823 -0.108 0.000 0.916 3 V HN 0.449 nan 8.190 nan 0.000 0.490 4 I N 4.452 124.756 120.570 -0.443 0.000 2.802 4 I HA 0.367 4.538 4.170 0.001 0.000 0.307 4 I C 0.935 176.927 176.117 -0.209 0.000 1.232 4 I CA -0.187 60.764 61.300 -0.581 0.000 1.060 4 I CB 0.367 38.078 38.000 -0.481 0.000 1.866 4 I HN 0.685 nan 8.210 nan 0.000 0.568 5 A N 3.337 126.092 122.820 -0.109 0.000 2.598 5 A HA 0.013 4.334 4.320 0.001 0.000 0.239 5 A C 0.895 178.483 177.584 0.006 0.000 1.032 5 A CA 0.325 52.346 52.037 -0.028 0.000 0.760 5 A CB -0.362 18.645 19.000 0.012 0.000 0.946 5 A HN 0.749 nan 8.150 nan 0.000 0.512 6 N N 0.128 118.823 118.700 -0.010 0.000 2.642 6 N HA -0.236 4.505 4.740 0.001 0.000 0.269 6 N C 0.793 176.310 175.510 0.012 0.000 1.073 6 N CA 0.963 54.015 53.050 0.004 0.000 0.748 6 N CB -1.474 37.021 38.487 0.013 0.000 0.894 6 N HN 1.056 nan 8.380 nan 0.000 0.548 7 A N 0.081 122.893 122.820 -0.012 0.000 1.970 7 A HA -0.048 4.273 4.320 0.001 0.000 0.216 7 A C 0.828 178.324 177.584 -0.147 0.000 1.170 7 A CA 1.146 53.164 52.037 -0.031 0.000 0.645 7 A CB 0.156 19.083 19.000 -0.122 0.000 0.816 7 A HN 0.620 nan 8.150 nan 0.000 0.447 8 H N -2.659 116.403 119.070 -0.012 0.000 2.864 8 H HA 0.321 4.877 4.556 0.001 0.000 0.354 8 H C 0.214 175.518 175.328 -0.040 0.000 1.208 8 H CA -0.748 55.282 56.048 -0.030 0.000 1.191 8 H CB 1.330 31.050 29.762 -0.070 0.000 1.889 8 H HN 0.173 nan 8.280 nan 0.000 0.574 9 N N 0.135 118.911 118.700 0.126 0.000 2.349 9 N HA -0.040 4.701 4.740 0.001 0.000 0.180 9 N C 0.016 175.527 175.510 0.001 0.000 1.024 9 N CA 0.563 53.637 53.050 0.040 0.000 0.869 9 N CB 0.675 39.179 38.487 0.028 0.000 1.022 9 N HN 0.539 nan 8.380 nan 0.000 0.433 10 E N 1.039 121.223 120.200 -0.025 0.000 2.349 10 E HA 0.055 4.405 4.350 0.001 0.000 0.262 10 E C 0.224 176.723 176.600 -0.168 0.000 1.088 10 E CA -0.388 55.947 56.400 -0.107 0.000 0.899 10 E CB 1.351 30.960 29.700 -0.153 0.000 1.044 10 E HN 0.147 nan 8.360 nan 0.000 0.420 11 M N 2.504 121.979 119.600 -0.207 0.000 2.261 11 M HA 0.010 4.490 4.480 0.001 0.000 0.350 11 M C -0.435 175.583 176.300 -0.469 0.000 1.343 11 M CA 0.468 55.608 55.300 -0.266 0.000 1.003 11 M CB 0.099 32.558 32.600 -0.235 0.000 1.848 11 M HN 0.355 nan 8.290 nan 0.000 0.456 12 I N 5.516 125.877 120.570 -0.347 0.000 2.428 12 I HA 0.085 4.255 4.170 0.001 0.000 0.289 12 I C 0.476 176.402 176.117 -0.320 0.000 1.019 12 I CA -0.632 60.459 61.300 -0.348 0.000 1.351 12 I CB 0.714 38.628 38.000 -0.143 0.000 1.412 12 I HN 0.739 nan 8.210 nan 0.000 0.513 13 H N 2.686 121.703 119.070 -0.088 0.000 2.652 13 H HA 0.309 4.866 4.556 0.001 0.000 0.274 13 H C -0.718 174.607 175.328 -0.005 0.000 1.021 13 H CA 0.017 56.051 56.048 -0.024 0.000 1.187 13 H CB 0.473 30.291 29.762 0.092 0.000 1.505 13 H HN 0.612 nan 8.280 nan 0.000 0.530 14 D N -0.265 120.178 120.400 0.072 0.000 2.812 14 D HA 0.419 5.060 4.640 0.001 0.000 0.210 14 D C -1.356 174.961 176.300 0.028 0.000 1.260 14 D CA -0.445 53.590 54.000 0.059 0.000 0.817 14 D CB 1.208 42.053 40.800 0.075 0.000 1.694 14 D HN 0.072 nan 8.370 nan 0.000 0.530 15 A N 2.693 125.536 122.820 0.038 0.000 2.483 15 A HA 0.645 4.965 4.320 0.001 0.000 0.308 15 A C -1.224 176.414 177.584 0.091 0.000 1.291 15 A CA -0.476 51.582 52.037 0.035 0.000 0.774 15 A CB 0.745 19.745 19.000 0.000 0.000 1.134 15 A HN 0.336 nan 8.150 nan 0.000 0.471 16 V N 3.592 123.593 119.914 0.144 0.000 2.680 16 V HA 0.589 4.710 4.120 0.001 0.000 0.309 16 V C 0.030 176.413 176.094 0.482 0.000 1.052 16 V CA -0.421 62.037 62.300 0.263 0.000 0.908 16 V CB 1.975 33.942 31.823 0.240 0.000 1.001 16 V HN 0.930 nan 8.190 nan 0.000 0.431 17 M N 3.327 123.202 119.600 0.458 0.000 2.664 17 M HA 0.464 4.944 4.480 0.001 0.000 0.314 17 M C -0.404 175.861 176.300 -0.059 0.000 1.200 17 M CA -0.876 54.604 55.300 0.299 0.000 0.916 17 M CB 1.786 34.447 32.600 0.102 0.000 1.717 17 M HN 0.821 nan 8.290 nan 0.000 0.470 18 D N 0.600 120.536 120.400 -0.774 0.000 2.352 18 D HA -0.144 4.497 4.640 0.001 0.000 0.238 18 D C 0.565 176.685 176.300 -0.299 0.000 1.286 18 D CA -0.007 53.426 54.000 -0.945 0.000 0.923 18 D CB 0.600 40.856 40.800 -0.906 0.000 1.146 18 D HN 0.675 nan 8.370 nan 0.000 0.471 19 Y N -0.159 119.938 120.300 -0.339 0.000 2.403 19 Y HA -0.162 4.389 4.550 0.001 0.000 0.291 19 Y C 0.797 176.381 175.900 -0.527 0.000 1.143 19 Y CA 1.038 58.882 58.100 -0.427 0.000 1.257 19 Y CB -0.313 37.758 38.460 -0.649 0.000 0.984 19 Y HN 0.357 nan 8.280 nan 0.000 0.550 20 Y N -0.265 119.833 120.300 -0.337 0.000 2.683 20 Y HA 0.326 4.876 4.550 0.001 0.000 0.297 20 Y C 1.673 177.430 175.900 -0.238 0.000 1.147 20 Y CA -0.211 57.688 58.100 -0.335 0.000 1.274 20 Y CB 0.021 38.350 38.460 -0.218 0.000 1.143 20 Y HN 0.116 nan 8.280 nan 0.000 0.527 21 G N 1.416 110.131 108.800 -0.142 0.000 2.473 21 G HA2 -0.399 3.562 3.960 0.001 0.000 0.307 21 G HA3 -0.399 3.562 3.960 0.001 0.000 0.307 21 G C 1.197 176.082 174.900 -0.025 0.000 0.937 21 G CA 1.369 46.424 45.100 -0.074 0.000 0.947 21 G HN 0.545 nan 8.290 nan 0.000 0.513 22 K N -0.972 119.414 120.400 -0.022 0.000 2.425 22 K HA 0.147 4.467 4.320 0.001 0.000 0.201 22 K C 1.139 177.756 176.600 0.028 0.000 1.128 22 K CA -0.116 56.173 56.287 0.005 0.000 1.000 22 K CB 0.441 32.938 32.500 -0.005 0.000 0.961 22 K HN 0.400 nan 8.250 nan 0.000 0.555 23 R N 1.125 121.621 120.500 -0.006 0.000 2.532 23 R HA 0.280 4.620 4.340 0.001 0.000 0.297 23 R C -1.012 175.368 176.300 0.135 0.000 0.984 23 R CA -0.463 55.679 56.100 0.070 0.000 0.884 23 R CB 1.496 31.797 30.300 0.001 0.000 1.182 23 R HN 0.027 nan 8.270 nan 0.000 0.442 24 M N 2.798 122.598 119.600 0.333 0.000 2.416 24 M HA 0.729 5.209 4.480 0.001 0.000 0.227 24 M C -1.212 175.472 176.300 0.641 0.000 1.063 24 M CA -0.403 55.144 55.300 0.412 0.000 1.192 24 M CB 1.935 34.646 32.600 0.186 0.000 1.274 24 M HN 0.772 nan 8.290 nan 0.000 0.645 25 A N 1.281 124.334 122.820 0.388 0.000 2.508 25 A HA 0.489 4.810 4.320 0.001 0.000 0.297 25 A C -0.883 176.735 177.584 0.057 0.000 1.036 25 A CA -0.551 51.596 52.037 0.182 0.000 0.957 25 A CB 0.161 19.108 19.000 -0.089 0.000 1.428 25 A HN 0.766 nan 8.150 nan 0.000 0.393 26 T N -0.914 113.672 114.554 0.054 0.000 2.855 26 T HA 0.762 5.113 4.350 0.001 0.000 0.281 26 T C 0.026 174.782 174.700 0.093 0.000 1.007 26 T CA -0.245 61.889 62.100 0.056 0.000 1.009 26 T CB 1.076 69.983 68.868 0.065 0.000 0.983 26 T HN 2.085 nan 8.240 nan 0.000 0.455 27 C N 0.897 120.184 119.300 -0.022 0.000 2.698 27 C HA 0.949 5.409 4.460 0.001 0.000 0.309 27 C C -0.058 174.736 174.990 -0.328 0.000 1.186 27 C CA -0.480 58.447 59.018 -0.152 0.000 1.474 27 C CB 1.025 28.699 27.740 -0.109 0.000 2.020 27 C HN 1.148 nan 8.230 nan 0.000 0.474 28 S N 1.134 116.510 115.700 -0.541 0.000 2.911 28 S HA 0.629 5.100 4.470 0.001 0.000 0.319 28 S C 0.935 175.291 174.600 -0.405 0.000 1.154 28 S CA 0.225 58.071 58.200 -0.590 0.000 0.857 28 S CB 1.508 64.187 63.200 -0.869 0.000 1.279 28 S HN 0.949 nan 8.310 nan 0.000 0.593 29 S N 1.253 116.719 115.700 -0.389 0.000 2.414 29 S HA -0.043 4.427 4.470 0.001 0.000 0.227 29 S C 0.886 175.358 174.600 -0.214 0.000 1.022 29 S CA 1.235 59.282 58.200 -0.256 0.000 0.958 29 S CB -0.683 62.411 63.200 -0.177 0.000 0.797 29 S HN 0.849 nan 8.310 nan 0.000 0.493 30 D N 1.491 121.766 120.400 -0.207 0.000 2.417 30 D HA -0.089 4.552 4.640 0.001 0.000 0.240 30 D C 0.328 176.572 176.300 -0.095 0.000 1.062 30 D CA 0.305 54.235 54.000 -0.115 0.000 0.959 30 D CB -0.878 39.890 40.800 -0.055 0.000 0.877 30 D HN 0.280 nan 8.370 nan 0.000 0.528 31 K N -1.770 118.543 120.400 -0.145 0.000 3.274 31 K HA -0.192 4.129 4.320 0.001 0.000 0.300 31 K C -0.206 176.373 176.600 -0.035 0.000 1.230 31 K CA 1.399 57.632 56.287 -0.091 0.000 0.884 31 K CB -2.436 30.058 32.500 -0.010 0.000 1.242 31 K HN 0.616 nan 8.250 nan 0.000 0.467 32 T N -1.690 112.819 114.554 -0.075 0.000 2.893 32 T HA 0.788 5.138 4.350 0.001 0.000 0.291 32 T C 0.031 174.731 174.700 -0.001 0.000 1.028 32 T CA -1.130 60.970 62.100 -0.000 0.000 0.995 32 T CB 1.957 70.871 68.868 0.077 0.000 1.051 32 T HN 0.176 nan 8.240 nan 0.000 0.470 33 I N 0.835 121.380 120.570 -0.043 0.000 2.693 33 I HA 0.613 4.784 4.170 0.001 0.000 0.303 33 I C -0.238 175.822 176.117 -0.094 0.000 1.025 33 I CA -1.218 60.044 61.300 -0.064 0.000 1.086 33 I CB 2.133 40.005 38.000 -0.212 0.000 1.268 33 I HN 0.497 nan 8.210 nan 0.000 0.440 34 K N 4.616 125.021 120.400 0.008 0.000 2.371 34 K HA 0.622 4.942 4.320 0.001 0.000 0.251 34 K C -1.291 175.373 176.600 0.106 0.000 0.934 34 K CA -0.843 55.455 56.287 0.019 0.000 0.798 34 K CB 2.729 35.357 32.500 0.214 0.000 1.204 34 K HN 0.336 nan 8.250 nan 0.000 0.427 35 I N 2.557 123.102 120.570 -0.042 0.000 2.488 35 I HA 0.446 4.617 4.170 0.001 0.000 0.299 35 I C -0.300 175.945 176.117 0.213 0.000 0.984 35 I CA -0.384 60.983 61.300 0.112 0.000 1.250 35 I CB 0.530 38.489 38.000 -0.068 0.000 1.389 35 I HN 0.511 nan 8.210 nan 0.000 0.488 36 F N 2.629 122.675 119.950 0.161 0.000 2.675 36 F HA 0.498 5.025 4.527 0.001 0.000 0.324 36 F C -0.018 175.862 175.800 0.132 0.000 1.106 36 F CA -0.763 57.314 58.000 0.128 0.000 0.970 36 F CB 1.370 40.434 39.000 0.107 0.000 1.385 36 F HN 0.243 nan 8.300 nan 0.000 0.489 37 E N 1.351 121.735 120.200 0.307 0.000 2.246 37 E HA 0.591 4.941 4.350 0.001 0.000 0.266 37 E C -1.504 175.222 176.600 0.210 0.000 0.880 37 E CA -0.551 55.963 56.400 0.189 0.000 0.762 37 E CB 2.321 32.084 29.700 0.106 0.000 1.180 37 E HN 0.282 nan 8.360 nan 0.000 0.416 38 V N 2.039 122.043 119.914 0.151 0.000 2.487 38 V HA 0.526 4.647 4.120 0.001 0.000 0.298 38 V C -0.275 175.869 176.094 0.083 0.000 1.028 38 V CA -0.816 61.563 62.300 0.132 0.000 0.860 38 V CB 2.062 33.946 31.823 0.102 0.000 0.991 38 V HN 0.441 nan 8.190 nan 0.000 0.427 39 E N 2.590 122.841 120.200 0.084 0.000 2.281 39 E HA 0.496 4.846 4.350 0.001 0.000 0.266 39 E C 0.864 177.495 176.600 0.052 0.000 0.893 39 E CA 0.193 56.625 56.400 0.053 0.000 0.798 39 E CB 1.560 31.284 29.700 0.040 0.000 1.245 39 E HN 0.895 nan 8.360 nan 0.000 0.410 40 G N 3.727 112.550 108.800 0.038 0.000 3.111 40 G HA2 -0.398 3.562 3.960 0.001 0.000 0.230 40 G HA3 -0.398 3.562 3.960 0.001 0.000 0.230 40 G C 0.717 175.644 174.900 0.045 0.000 1.225 40 G CA 1.314 46.434 45.100 0.034 0.000 0.907 40 G HN 0.539 nan 8.290 nan 0.000 0.542 41 E N -0.905 119.338 120.200 0.071 0.000 2.321 41 E HA 0.041 4.392 4.350 0.001 0.000 0.158 41 E C 0.284 177.005 176.600 0.201 0.000 0.877 41 E CA 0.605 57.065 56.400 0.101 0.000 1.344 41 E CB 0.191 29.938 29.700 0.078 0.000 1.630 41 E HN 0.701 nan 8.360 nan 0.000 0.669 42 T N 0.068 114.725 114.554 0.171 0.000 2.909 42 T HA 0.381 4.732 4.350 0.001 0.000 0.289 42 T C -0.154 174.731 174.700 0.309 0.000 1.005 42 T CA -0.470 61.736 62.100 0.176 0.000 1.084 42 T CB 1.020 69.922 68.868 0.057 0.000 0.975 42 T HN 0.086 nan 8.240 nan 0.000 0.509 43 H N 0.646 119.776 119.070 0.100 0.000 3.036 43 H HA 0.431 4.988 4.556 0.001 0.000 0.295 43 H C -0.817 174.606 175.328 0.159 0.000 1.124 43 H CA -0.942 55.221 56.048 0.192 0.000 1.507 43 H CB 0.414 30.324 29.762 0.247 0.000 1.591 43 H HN 0.764 nan 8.280 nan 0.000 0.510 44 K N 3.865 124.343 120.400 0.131 0.000 2.276 44 K HA 0.226 4.547 4.320 0.001 0.000 0.285 44 K C -0.697 175.781 176.600 -0.204 0.000 1.062 44 K CA -0.849 55.420 56.287 -0.030 0.000 0.918 44 K CB 0.863 33.351 32.500 -0.020 0.000 1.055 44 K HN 0.351 nan 8.250 nan 0.000 0.477 45 L N 6.339 127.341 121.223 -0.368 0.000 2.265 45 L HA 0.270 4.611 4.340 0.001 0.000 0.288 45 L C -0.584 176.040 176.870 -0.411 0.000 1.058 45 L CA -0.084 54.301 54.840 -0.758 0.000 0.809 45 L CB 0.405 42.077 42.059 -0.645 0.000 1.179 45 L HN 0.665 nan 8.230 nan 0.000 0.429 46 I N 2.706 123.055 120.570 -0.368 0.000 4.760 46 I HA 0.345 4.515 4.170 0.001 0.000 0.197 46 I C 0.857 176.888 176.117 -0.143 0.000 1.545 46 I CA -0.369 60.851 61.300 -0.134 0.000 1.246 46 I CB -0.279 37.746 38.000 0.042 0.000 1.667 46 I HN 0.528 nan 8.210 nan 0.000 0.669 47 D N 0.544 120.923 120.400 -0.034 0.000 2.307 47 D HA 0.057 4.698 4.640 0.001 0.000 0.234 47 D C -0.592 175.581 176.300 -0.212 0.000 1.308 47 D CA 0.911 54.860 54.000 -0.084 0.000 0.886 47 D CB 0.282 41.080 40.800 -0.003 0.000 1.202 47 D HN 0.344 nan 8.370 nan 0.000 0.479 48 T N 1.078 115.506 114.554 -0.210 0.000 2.985 48 T HA 0.318 4.669 4.350 0.001 0.000 0.315 48 T C -0.099 174.427 174.700 -0.290 0.000 1.001 48 T CA -0.585 61.382 62.100 -0.223 0.000 1.016 48 T CB 0.434 69.222 68.868 -0.133 0.000 0.993 48 T HN 0.109 nan 8.240 nan 0.000 0.454 49 L N 3.750 124.671 121.223 -0.502 0.000 2.462 49 L HA 0.413 4.753 4.340 0.001 0.000 0.272 49 L C 0.437 177.080 176.870 -0.380 0.000 1.166 49 L CA 0.202 54.552 54.840 -0.817 0.000 0.880 49 L CB 0.055 41.153 42.059 -1.602 0.000 1.142 49 L HN 0.583 nan 8.230 nan 0.000 0.473 50 T N 1.415 115.888 114.554 -0.134 0.000 2.952 50 T HA 0.635 4.986 4.350 0.001 0.000 0.305 50 T C 0.528 175.410 174.700 0.304 0.000 1.064 50 T CA -0.085 62.097 62.100 0.137 0.000 1.008 50 T CB 1.971 70.877 68.868 0.062 0.000 1.078 50 T HN 0.801 nan 8.240 nan 0.000 0.459 51 G N 0.928 109.900 108.800 0.287 0.000 4.362 51 G HA2 -0.022 3.939 3.960 0.001 0.000 0.220 51 G HA3 -0.022 3.939 3.960 0.001 0.000 0.220 51 G C -0.310 174.612 174.900 0.037 0.000 0.795 51 G CA -0.479 44.713 45.100 0.154 0.000 0.920 51 G HN 0.709 nan 8.290 nan 0.000 0.715 52 H N 1.352 120.498 119.070 0.126 0.000 2.668 52 H HA 0.287 4.843 4.556 0.001 0.000 0.303 52 H C 0.885 176.221 175.328 0.013 0.000 1.074 52 H CA 0.318 56.398 56.048 0.054 0.000 1.406 52 H CB 1.376 31.174 29.762 0.060 0.000 1.442 52 H HN 0.412 nan 8.280 nan 0.000 0.482 53 E N 2.394 122.649 120.200 0.093 0.000 2.112 53 E HA 0.021 4.371 4.350 0.001 0.000 0.190 53 E C 1.176 177.806 176.600 0.050 0.000 0.979 53 E CA 0.383 56.816 56.400 0.056 0.000 0.814 53 E CB 0.461 30.177 29.700 0.027 0.000 0.762 53 E HN 0.611 nan 8.360 nan 0.000 0.460 54 G N 1.234 110.069 108.800 0.059 0.000 2.601 54 G HA2 0.375 4.336 3.960 0.001 0.000 0.317 54 G HA3 0.375 4.336 3.960 0.001 0.000 0.317 54 G C -2.791 172.023 174.900 -0.143 0.000 1.246 54 G CA -1.539 43.569 45.100 0.014 0.000 1.012 54 G HN -0.192 nan 8.290 nan 0.000 0.494 55 P HA 0.146 nan 4.420 nan 0.000 0.264 55 P C -0.036 176.764 177.300 -0.833 0.000 1.193 55 P CA -0.230 62.528 63.100 -0.570 0.000 0.763 55 P CB 0.865 32.115 31.700 -0.750 0.000 0.810 56 V N 4.336 123.896 119.914 -0.591 0.000 2.614 56 V HA 0.044 4.164 4.120 0.001 0.000 0.291 56 V C 0.850 176.729 176.094 -0.359 0.000 1.049 56 V CA 0.465 62.438 62.300 -0.544 0.000 1.038 56 V CB 0.503 32.059 31.823 -0.445 0.000 0.980 56 V HN 0.752 nan 8.190 nan 0.000 0.481 57 W N 2.937 124.191 121.300 -0.077 0.000 3.008 57 W HA 0.311 4.971 4.660 0.001 0.000 0.273 57 W C 1.252 177.746 176.519 -0.042 0.000 1.012 57 W CA -0.324 56.981 57.345 -0.067 0.000 1.885 57 W CB 0.342 29.763 29.460 -0.065 0.000 1.150 57 W HN 0.379 nan 8.180 nan 0.000 0.564 58 R N 0.193 120.825 120.500 0.221 0.000 2.867 58 R HA 0.519 4.859 4.340 0.001 0.000 0.268 58 R C -1.323 175.011 176.300 0.056 0.000 1.014 58 R CA -0.584 55.585 56.100 0.116 0.000 0.946 58 R CB 2.177 32.534 30.300 0.095 0.000 1.208 58 R HN -0.134 nan 8.270 nan 0.000 0.477 59 V N -1.166 118.769 119.914 0.035 0.000 3.114 59 V HA 0.711 4.832 4.120 0.001 0.000 0.308 59 V C -1.543 174.566 176.094 0.026 0.000 1.168 59 V CA -0.798 61.502 62.300 0.000 0.000 1.015 59 V CB 2.157 33.941 31.823 -0.065 0.000 1.050 59 V HN 0.871 nan 8.190 nan 0.000 0.433 60 D N 0.757 121.189 120.400 0.053 0.000 2.966 60 D HA 0.445 5.086 4.640 0.001 0.000 0.222 60 D C -1.532 175.070 176.300 0.504 0.000 1.292 60 D CA -0.112 54.038 54.000 0.250 0.000 0.907 60 D CB 1.567 42.547 40.800 0.299 0.000 1.621 60 D HN 0.707 nan 8.370 nan 0.000 0.557 61 W N 3.171 124.746 121.300 0.459 0.000 2.303 61 W HA 0.530 5.191 4.660 0.001 0.000 0.318 61 W C 0.792 177.408 176.519 0.163 0.000 1.362 61 W CA -0.696 56.863 57.345 0.356 0.000 1.234 61 W CB 0.909 30.515 29.460 0.245 0.000 1.248 61 W HN 0.416 nan 8.180 nan 0.000 0.546 62 A N 3.491 126.375 122.820 0.107 0.000 2.313 62 A HA 0.142 4.463 4.320 0.001 0.000 0.261 62 A C -0.130 177.456 177.584 0.004 0.000 1.090 62 A CA -0.500 51.162 52.037 -0.625 0.000 0.807 62 A CB 0.148 18.429 19.000 -1.199 0.000 1.055 62 A HN 0.668 nan 8.150 nan 0.000 0.492 63 H N 0.918 120.035 119.070 0.079 0.000 2.848 63 H HA 0.095 4.651 4.556 0.001 0.000 0.341 63 H C -1.701 173.650 175.328 0.038 0.000 1.060 63 H CA -1.191 54.896 56.048 0.065 0.000 1.444 63 H CB 1.055 30.838 29.762 0.036 0.000 1.446 63 H HN 0.248 nan 8.280 nan 0.000 0.583 64 P HA -0.172 nan 4.420 nan 0.000 0.220 64 P C 1.442 178.752 177.300 0.016 0.000 1.144 64 P CA 1.495 64.656 63.100 0.102 0.000 0.800 64 P CB 0.133 31.938 31.700 0.174 0.000 0.772 65 K N -0.289 120.049 120.400 -0.103 0.000 2.173 65 K HA -0.173 4.148 4.320 0.001 0.000 0.207 65 K C 0.445 176.684 176.600 -0.602 0.000 1.046 65 K CA 1.479 57.438 56.287 -0.546 0.000 0.929 65 K CB -0.350 31.497 32.500 -1.089 0.000 0.720 65 K HN 0.172 nan 8.250 nan 0.000 0.453 66 F N 0.023 119.977 119.950 0.006 0.000 2.772 66 F HA 0.408 4.936 4.527 0.001 0.000 0.302 66 F C 0.866 176.657 175.800 -0.015 0.000 1.136 66 F CA -0.215 57.776 58.000 -0.015 0.000 1.322 66 F CB 0.453 39.424 39.000 -0.047 0.000 0.967 66 F HN 0.191 nan 8.300 nan 0.000 0.513 67 G N 0.466 109.337 108.800 0.118 0.000 2.568 67 G HA2 -0.180 3.781 3.960 0.001 0.000 0.222 67 G HA3 -0.180 3.781 3.960 0.001 0.000 0.222 67 G C -0.479 174.492 174.900 0.119 0.000 1.321 67 G CA -0.587 44.563 45.100 0.082 0.000 0.893 67 G HN 0.151 nan 8.290 nan 0.000 0.569 68 T N 1.236 115.843 114.554 0.089 0.000 2.738 68 T HA 0.632 4.983 4.350 0.001 0.000 0.298 68 T C 0.225 175.119 174.700 0.323 0.000 0.962 68 T CA 0.200 62.415 62.100 0.191 0.000 0.972 68 T CB 0.204 69.104 68.868 0.055 0.000 0.928 68 T HN 0.594 nan 8.240 nan 0.000 0.474 69 I N 3.809 124.695 120.570 0.526 0.000 2.656 69 I HA 0.503 4.674 4.170 0.001 0.000 0.292 69 I C -1.395 175.124 176.117 0.670 0.000 1.144 69 I CA -1.141 60.483 61.300 0.539 0.000 1.038 69 I CB 2.409 40.540 38.000 0.218 0.000 1.244 69 I HN 0.333 nan 8.210 nan 0.000 0.420 70 L N 5.782 127.341 121.223 0.560 0.000 2.409 70 L HA 0.864 5.205 4.340 0.001 0.000 0.272 70 L C -0.785 176.304 176.870 0.364 0.000 0.980 70 L CA -0.181 54.746 54.840 0.145 0.000 0.826 70 L CB 1.655 43.334 42.059 -0.634 0.000 1.268 70 L HN 0.689 nan 8.230 nan 0.000 0.407 71 A N 3.146 126.153 122.820 0.311 0.000 2.324 71 A HA 0.894 5.215 4.320 0.001 0.000 0.330 71 A C -0.544 177.093 177.584 0.090 0.000 1.165 71 A CA -0.014 52.100 52.037 0.128 0.000 0.813 71 A CB 1.081 19.967 19.000 -0.190 0.000 1.197 71 A HN 0.926 nan 8.150 nan 0.000 0.484 72 S N -0.144 115.644 115.700 0.147 0.000 2.548 72 S HA 0.726 5.196 4.470 0.001 0.000 0.286 72 S C -0.391 174.302 174.600 0.154 0.000 1.098 72 S CA -0.416 57.877 58.200 0.155 0.000 0.930 72 S CB 0.795 64.167 63.200 0.286 0.000 1.070 72 S HN 1.785 nan 8.310 nan 0.000 0.480 73 C N 0.309 119.659 119.300 0.083 0.000 2.563 73 C HA 0.955 5.416 4.460 0.001 0.000 0.314 73 C C 0.052 175.077 174.990 0.059 0.000 1.199 73 C CA -0.523 58.577 59.018 0.136 0.000 1.564 73 C CB 0.674 28.480 27.740 0.108 0.000 2.173 73 C HN 0.987 nan 8.230 nan 0.000 0.485 74 S N 0.271 116.038 115.700 0.112 0.000 2.709 74 S HA 0.518 4.989 4.470 0.001 0.000 0.302 74 S C 0.154 174.767 174.600 0.022 0.000 1.127 74 S CA -0.374 57.757 58.200 -0.114 0.000 0.905 74 S CB 1.087 64.298 63.200 0.019 0.000 1.151 74 S HN 0.936 nan 8.310 nan 0.000 0.510 75 Y N 2.060 122.167 120.300 -0.322 0.000 2.256 75 Y HA -0.101 4.449 4.550 0.001 0.000 0.288 75 Y C 1.854 177.782 175.900 0.048 0.000 1.155 75 Y CA 2.688 60.811 58.100 0.039 0.000 1.203 75 Y CB -0.486 37.946 38.460 -0.048 0.000 0.980 75 Y HN 0.827 nan 8.280 nan 0.000 0.530 76 D N -0.528 119.900 120.400 0.046 0.000 2.429 76 D HA -0.088 4.552 4.640 0.001 0.000 0.230 76 D C 1.710 177.976 176.300 -0.056 0.000 1.005 76 D CA 1.059 55.053 54.000 -0.011 0.000 0.963 76 D CB -1.267 39.556 40.800 0.039 0.000 0.872 76 D HN 0.471 nan 8.370 nan 0.000 0.524 77 G N -0.228 108.536 108.800 -0.059 0.000 2.203 77 G HA2 -0.327 3.634 3.960 0.001 0.000 0.263 77 G HA3 -0.327 3.634 3.960 0.001 0.000 0.263 77 G C -0.074 174.804 174.900 -0.036 0.000 1.012 77 G CA 0.559 45.627 45.100 -0.054 0.000 0.749 77 G HN 0.584 nan 8.290 nan 0.000 0.512 78 K N -0.845 119.549 120.400 -0.010 0.000 2.464 78 K HA 0.665 4.986 4.320 0.001 0.000 0.253 78 K C -0.236 176.387 176.600 0.038 0.000 0.933 78 K CA -0.764 55.497 56.287 -0.043 0.000 0.801 78 K CB 3.137 35.568 32.500 -0.114 0.000 1.271 78 K HN 0.534 nan 8.250 nan 0.000 0.430 79 V N -0.677 119.255 119.914 0.031 0.000 2.555 79 V HA 0.684 4.804 4.120 0.001 0.000 0.302 79 V C -0.509 175.564 176.094 -0.035 0.000 1.038 79 V CA -0.875 61.469 62.300 0.073 0.000 0.887 79 V CB 1.389 33.272 31.823 0.099 0.000 0.991 79 V HN 0.744 nan 8.190 nan 0.000 0.434 80 M N 5.556 125.085 119.600 -0.118 0.000 2.518 80 M HA 0.683 5.163 4.480 0.001 0.000 0.300 80 M C -1.104 174.898 176.300 -0.497 0.000 1.175 80 M CA -0.672 54.385 55.300 -0.405 0.000 0.890 80 M CB 2.609 34.726 32.600 -0.805 0.000 1.710 80 M HN 0.796 nan 8.290 nan 0.000 0.453 81 I N -0.572 119.694 120.570 -0.507 0.000 2.646 81 I HA 0.776 4.946 4.170 0.001 0.000 0.299 81 I C -2.043 173.884 176.117 -0.316 0.000 1.036 81 I CA -0.584 60.540 61.300 -0.292 0.000 1.074 81 I CB 1.401 39.353 38.000 -0.081 0.000 1.258 81 I HN 0.811 nan 8.210 nan 0.000 0.430 82 W N 3.526 124.951 121.300 0.208 0.000 2.957 82 W HA 0.690 5.350 4.660 0.001 0.000 0.336 82 W C -0.584 176.254 176.519 0.532 0.000 1.087 82 W CA -0.869 56.666 57.345 0.318 0.000 1.235 82 W CB 0.780 30.436 29.460 0.326 0.000 1.399 82 W HN 0.409 nan 8.180 nan 0.000 0.480 83 K N 0.855 121.566 120.400 0.519 0.000 2.240 83 K HA 0.372 4.692 4.320 0.001 0.000 0.237 83 K C -0.164 176.315 176.600 -0.201 0.000 1.027 83 K CA -0.856 55.559 56.287 0.213 0.000 0.937 83 K CB 1.556 34.110 32.500 0.091 0.000 1.171 83 K HN 0.605 nan 8.250 nan 0.000 0.479 84 E N 1.677 121.547 120.200 -0.549 0.000 3.646 84 E HA 0.001 4.351 4.350 0.001 0.000 0.211 84 E C -1.075 175.285 176.600 -0.401 0.000 1.034 84 E CA 0.014 55.892 56.400 -0.870 0.000 1.341 84 E CB 0.571 29.379 29.700 -1.487 0.000 1.202 84 E HN 0.463 nan 8.360 nan 0.000 0.447 85 E N 1.460 121.537 120.200 -0.204 0.000 2.406 85 E HA -0.050 4.301 4.350 0.001 0.000 0.258 85 E C -0.257 176.281 176.600 -0.103 0.000 1.043 85 E CA 0.354 56.685 56.400 -0.115 0.000 0.929 85 E CB 0.121 29.791 29.700 -0.050 0.000 0.969 85 E HN 0.311 nan 8.360 nan 0.000 0.462 86 N N 3.395 122.038 118.700 -0.096 0.000 2.937 86 N HA -0.176 4.564 4.740 0.001 0.000 0.248 86 N C 0.608 176.068 175.510 -0.084 0.000 1.069 86 N CA 0.840 53.847 53.050 -0.072 0.000 0.822 86 N CB -1.611 36.850 38.487 -0.044 0.000 1.122 86 N HN 0.851 nan 8.380 nan 0.000 0.554 87 G N -0.085 108.635 108.800 -0.134 0.000 2.184 87 G HA2 -0.367 3.593 3.960 0.001 0.000 0.264 87 G HA3 -0.367 3.593 3.960 0.001 0.000 0.264 87 G C 0.062 174.892 174.900 -0.116 0.000 0.975 87 G CA 0.821 45.845 45.100 -0.127 0.000 0.642 87 G HN 0.520 nan 8.290 nan 0.000 0.536 88 R N -0.843 119.583 120.500 -0.124 0.000 2.360 88 R HA 0.407 4.748 4.340 0.001 0.000 0.318 88 R C -0.629 175.651 176.300 -0.033 0.000 0.950 88 R CA -0.829 55.252 56.100 -0.033 0.000 0.837 88 R CB 0.788 31.093 30.300 0.008 0.000 1.165 88 R HN 0.224 nan 8.270 nan 0.000 0.458 89 W N 2.657 123.981 121.300 0.039 0.000 2.303 89 W HA 0.112 4.773 4.660 0.001 0.000 0.318 89 W C 0.392 176.965 176.519 0.089 0.000 1.362 89 W CA 0.290 57.670 57.345 0.059 0.000 1.234 89 W CB 0.918 30.374 29.460 -0.007 0.000 1.248 89 W HN 0.462 nan 8.180 nan 0.000 0.546 90 S N 2.291 118.244 115.700 0.421 0.000 2.570 90 S HA 0.362 4.833 4.470 0.001 0.000 0.286 90 S C -0.917 173.973 174.600 0.483 0.000 1.099 90 S CA -1.258 57.154 58.200 0.354 0.000 0.913 90 S CB 1.850 65.173 63.200 0.206 0.000 1.085 90 S HN 0.533 nan 8.310 nan 0.000 0.480 91 Q N 1.522 121.579 119.800 0.427 0.000 2.337 91 Q HA 0.295 4.636 4.340 0.001 0.000 0.255 91 Q C 0.837 176.917 176.000 0.133 0.000 0.997 91 Q CA -0.493 55.504 55.803 0.323 0.000 0.925 91 Q CB 0.310 29.154 28.738 0.176 0.000 1.212 91 Q HN 0.869 nan 8.270 nan 0.000 0.436 92 I N 0.997 121.627 120.570 0.101 0.000 2.235 92 I HA 0.263 4.434 4.170 0.001 0.000 0.241 92 I C 0.584 176.706 176.117 0.009 0.000 1.085 92 I CA 0.389 61.721 61.300 0.054 0.000 1.378 92 I CB 0.028 38.055 38.000 0.044 0.000 1.076 92 I HN 0.406 nan 8.210 nan 0.000 0.415 93 A N 0.398 123.192 122.820 -0.043 0.000 2.572 93 A HA 0.738 5.059 4.320 0.001 0.000 0.295 93 A C -1.227 176.314 177.584 -0.070 0.000 1.072 93 A CA -0.447 51.590 52.037 -0.001 0.000 0.691 93 A CB 2.115 21.192 19.000 0.128 0.000 1.291 93 A HN 0.060 nan 8.150 nan 0.000 0.404 94 V N 1.690 121.583 119.914 -0.036 0.000 2.407 94 V HA 0.546 4.667 4.120 0.001 0.000 0.291 94 V C -1.176 174.931 176.094 0.022 0.000 1.018 94 V CA -0.384 61.866 62.300 -0.084 0.000 0.842 94 V CB 1.343 33.082 31.823 -0.139 0.000 0.996 94 V HN 1.050 nan 8.190 nan 0.000 0.426 95 H N 5.770 124.798 119.070 -0.070 0.000 2.581 95 H HA 0.757 5.314 4.556 0.001 0.000 0.308 95 H C -0.066 175.227 175.328 -0.059 0.000 1.040 95 H CA 0.236 56.254 56.048 -0.050 0.000 1.231 95 H CB 1.542 31.287 29.762 -0.027 0.000 1.396 95 H HN 0.767 nan 8.280 nan 0.000 0.467 96 A N 5.247 127.808 122.820 -0.431 0.000 3.266 96 A HA 0.334 4.654 4.320 0.001 0.000 0.310 96 A C 0.708 178.060 177.584 -0.386 0.000 1.066 96 A CA 0.021 51.841 52.037 -0.361 0.000 0.839 96 A CB -0.508 18.376 19.000 -0.194 0.000 1.192 96 A HN 0.641 nan 8.150 nan 0.000 0.496 97 V N -2.164 117.397 119.914 -0.588 0.000 2.825 97 V HA 0.149 4.270 4.120 0.001 0.000 0.246 97 V C 0.863 176.711 176.094 -0.410 0.000 1.068 97 V CA 0.614 62.636 62.300 -0.464 0.000 1.088 97 V CB -1.057 30.457 31.823 -0.515 0.000 0.733 97 V HN 0.643 nan 8.190 nan 0.000 0.468 98 H N 2.581 121.523 119.070 -0.213 0.000 2.690 98 H HA 0.404 4.961 4.556 0.001 0.000 0.365 98 H C 0.328 175.576 175.328 -0.132 0.000 1.142 98 H CA 0.963 56.924 56.048 -0.146 0.000 1.417 98 H CB 1.218 30.902 29.762 -0.131 0.000 1.446 98 H HN 0.548 nan 8.280 nan 0.000 0.599 99 S N 0.737 116.446 115.700 0.015 0.000 2.457 99 S HA 0.633 5.104 4.470 0.001 0.000 0.216 99 S C -0.049 174.520 174.600 -0.051 0.000 1.392 99 S CA -0.182 57.996 58.200 -0.038 0.000 1.102 99 S CB 0.161 63.332 63.200 -0.048 0.000 1.114 99 S HN 0.959 nan 8.310 nan 0.000 0.484 100 A N 0.932 123.703 122.820 -0.082 0.000 2.602 100 A HA 0.452 4.773 4.320 0.001 0.000 0.381 100 A C 0.064 177.558 177.584 -0.150 0.000 0.782 100 A CA -0.459 51.486 52.037 -0.152 0.000 0.514 100 A CB -1.218 17.709 19.000 -0.122 0.000 1.862 100 A HN 1.665 nan 8.150 nan 0.000 0.460 101 S N -1.023 114.536 115.700 -0.235 0.000 2.558 101 S HA 0.290 4.760 4.470 0.001 0.000 0.297 101 S C 0.085 174.696 174.600 0.018 0.000 1.283 101 S CA 0.792 58.968 58.200 -0.039 0.000 1.044 101 S CB -0.144 63.183 63.200 0.212 0.000 0.789 101 S HN 1.918 nan 8.310 nan 0.000 0.500 102 V N 5.648 125.636 119.914 0.124 0.000 2.407 102 V HA 0.378 4.499 4.120 0.001 0.000 0.291 102 V C 0.354 176.540 176.094 0.153 0.000 1.018 102 V CA -0.818 61.494 62.300 0.021 0.000 0.842 102 V CB 1.711 33.538 31.823 0.006 0.000 0.996 102 V HN 0.975 nan 8.190 nan 0.000 0.426 103 N N 2.485 121.170 118.700 -0.025 0.000 2.236 103 N HA 0.074 4.815 4.740 0.001 0.000 0.196 103 N C 0.380 175.856 175.510 -0.057 0.000 1.114 103 N CA 0.251 53.241 53.050 -0.100 0.000 0.859 103 N CB 1.090 39.407 38.487 -0.284 0.000 0.982 103 N HN 0.707 nan 8.380 nan 0.000 0.493 104 S N -0.770 114.892 115.700 -0.063 0.000 2.537 104 S HA 0.541 5.011 4.470 0.001 0.000 0.271 104 S C -1.220 173.322 174.600 -0.097 0.000 1.148 104 S CA -0.773 57.387 58.200 -0.066 0.000 0.868 104 S CB 2.344 65.484 63.200 -0.100 0.000 1.115 104 S HN -0.108 nan 8.310 nan 0.000 0.461 105 V N 2.612 122.477 119.914 -0.081 0.000 2.671 105 V HA 0.615 4.736 4.120 0.001 0.000 0.292 105 V C -1.385 174.646 176.094 -0.106 0.000 1.115 105 V CA 0.016 62.233 62.300 -0.138 0.000 0.918 105 V CB 1.285 33.024 31.823 -0.140 0.000 1.036 105 V HN 1.167 nan 8.190 nan 0.000 0.445 106 Q N 5.080 124.829 119.800 -0.085 0.000 2.413 106 Q HA 0.531 4.871 4.340 0.001 0.000 0.276 106 Q C -1.590 174.552 176.000 0.236 0.000 1.099 106 Q CA -0.782 55.089 55.803 0.114 0.000 0.814 106 Q CB 2.334 31.211 28.738 0.230 0.000 1.379 106 Q HN 0.771 nan 8.270 nan 0.000 0.436 107 W N 0.936 122.443 121.300 0.345 0.000 2.375 107 W HA 0.595 5.256 4.660 0.001 0.000 0.336 107 W C 0.169 176.924 176.519 0.392 0.000 1.160 107 W CA -0.578 56.986 57.345 0.365 0.000 1.266 107 W CB 1.238 30.857 29.460 0.263 0.000 1.195 107 W HN 0.674 nan 8.180 nan 0.000 0.599 108 A N 3.543 126.705 122.820 0.569 0.000 2.371 108 A HA 0.479 4.800 4.320 0.001 0.000 0.257 108 A C -2.356 175.143 177.584 -0.141 0.000 1.089 108 A CA -1.464 50.415 52.037 -0.264 0.000 0.794 108 A CB -0.327 18.582 19.000 -0.151 0.000 1.029 108 A HN 0.393 nan 8.150 nan 0.000 0.488 109 P HA -0.044 nan 4.420 nan 0.000 0.261 109 P C 0.820 177.983 177.300 -0.228 0.000 1.183 109 P CA 0.393 63.299 63.100 -0.324 0.000 0.761 109 P CB 0.243 31.532 31.700 -0.684 0.000 0.785 110 H N 3.768 122.808 119.070 -0.050 0.000 2.444 110 H HA -0.269 4.288 4.556 0.001 0.000 0.294 110 H C 0.845 176.157 175.328 -0.027 0.000 1.125 110 H CA 2.082 58.158 56.048 0.047 0.000 1.230 110 H CB -0.729 28.764 29.762 -0.447 0.000 1.361 110 H HN 0.388 nan 8.280 nan 0.000 0.508 111 E N 0.956 120.636 120.200 -0.866 0.000 2.048 111 E HA -0.200 4.151 4.350 0.001 0.000 0.202 111 E C 2.460 178.999 176.600 -0.103 0.000 1.021 111 E CA 1.975 58.058 56.400 -0.529 0.000 0.825 111 E CB -0.769 28.608 29.700 -0.538 0.000 0.756 111 E HN 0.703 nan 8.360 nan 0.000 0.454 112 Y N -0.034 120.150 120.300 -0.193 0.000 2.151 112 Y HA -0.186 4.365 4.550 0.001 0.000 0.284 112 Y C 1.570 177.458 175.900 -0.020 0.000 1.166 112 Y CA 0.338 58.364 58.100 -0.124 0.000 1.163 112 Y CB -0.047 38.285 38.460 -0.213 0.000 0.974 112 Y HN 0.249 nan 8.280 nan 0.000 0.511 113 G N -0.898 108.037 108.800 0.226 0.000 2.250 113 G HA2 -0.115 3.845 3.960 0.001 0.000 0.252 113 G HA3 -0.115 3.845 3.960 0.001 0.000 0.252 113 G C -2.744 172.258 174.900 0.170 0.000 1.325 113 G CA -0.432 44.832 45.100 0.273 0.000 1.091 113 G HN -0.127 nan 8.290 nan 0.000 0.476 114 P HA 0.312 nan 4.420 nan 0.000 0.218 114 P C 0.044 177.540 177.300 0.326 0.000 1.826 114 P CA -0.032 62.870 63.100 -0.330 0.000 0.946 114 P CB -0.216 31.331 31.700 -0.255 0.000 1.728 115 M N 0.900 120.708 119.600 0.347 0.000 2.249 115 M HA 0.313 4.794 4.480 0.001 0.000 0.351 115 M C -0.180 176.464 176.300 0.573 0.000 1.180 115 M CA -0.581 54.961 55.300 0.404 0.000 1.127 115 M CB 1.202 34.014 32.600 0.354 0.000 1.546 115 M HN -0.039 nan 8.290 nan 0.000 0.461 116 L N 3.946 125.308 121.223 0.232 0.000 2.385 116 L HA 0.558 4.898 4.340 0.001 0.000 0.273 116 L C -1.594 175.185 176.870 -0.151 0.000 0.990 116 L CA -0.639 54.165 54.840 -0.059 0.000 0.821 116 L CB 1.791 43.605 42.059 -0.407 0.000 1.279 116 L HN 0.586 nan 8.230 nan 0.000 0.412 117 L N 6.062 127.150 121.223 -0.224 0.000 2.276 117 L HA 0.619 4.959 4.340 0.001 0.000 0.286 117 L C -1.042 175.571 176.870 -0.428 0.000 1.024 117 L CA -0.147 54.376 54.840 -0.528 0.000 0.826 117 L CB 1.396 42.828 42.059 -1.045 0.000 1.211 117 L HN 0.394 nan 8.230 nan 0.000 0.422 118 V N 4.746 124.455 119.914 -0.343 0.000 2.398 118 V HA 0.800 4.921 4.120 0.001 0.000 0.286 118 V C 0.207 176.122 176.094 -0.298 0.000 1.026 118 V CA -0.457 61.711 62.300 -0.219 0.000 0.868 118 V CB 1.287 33.124 31.823 0.024 0.000 0.982 118 V HN 0.888 nan 8.190 nan 0.000 0.443 119 A N 3.584 126.206 122.820 -0.330 0.000 2.310 119 A HA 0.755 5.075 4.320 0.001 0.000 0.304 119 A C -0.092 177.260 177.584 -0.387 0.000 1.231 119 A CA -0.356 51.467 52.037 -0.356 0.000 0.799 119 A CB 1.392 20.223 19.000 -0.281 0.000 1.162 119 A HN 0.777 nan 8.150 nan 0.000 0.486 120 S N 1.258 116.622 115.700 -0.560 0.000 2.722 120 S HA 0.463 4.933 4.470 0.001 0.000 0.292 120 S C 1.102 175.549 174.600 -0.256 0.000 1.135 120 S CA 0.259 58.188 58.200 -0.451 0.000 1.003 120 S CB 1.685 64.487 63.200 -0.663 0.000 1.067 120 S HN 0.930 nan 8.310 nan 0.000 0.546 121 S N 0.534 116.128 115.700 -0.176 0.000 2.650 121 S HA 0.018 4.489 4.470 0.001 0.000 0.219 121 S C 0.984 175.516 174.600 -0.113 0.000 0.960 121 S CA 0.526 58.642 58.200 -0.140 0.000 0.925 121 S CB -0.544 62.593 63.200 -0.105 0.000 0.775 121 S HN 0.779 nan 8.310 nan 0.000 0.525 122 D N 0.261 120.600 120.400 -0.102 0.000 2.325 122 D HA 0.134 4.775 4.640 0.001 0.000 0.234 122 D C 1.348 177.630 176.300 -0.030 0.000 1.122 122 D CA 0.758 54.731 54.000 -0.046 0.000 0.850 122 D CB -0.474 40.337 40.800 0.018 0.000 0.921 122 D HN 0.451 nan 8.370 nan 0.000 0.513 123 G N 0.536 109.301 108.800 -0.058 0.000 2.284 123 G HA2 -0.341 3.620 3.960 0.001 0.000 0.261 123 G HA3 -0.341 3.620 3.960 0.001 0.000 0.261 123 G C 0.397 175.289 174.900 -0.013 0.000 0.997 123 G CA 0.777 45.861 45.100 -0.027 0.000 0.621 123 G HN 0.519 nan 8.290 nan 0.000 0.534 124 K N -0.632 119.767 120.400 -0.002 0.000 2.210 124 K HA 0.782 5.102 4.320 0.001 0.000 0.236 124 K C -0.399 176.187 176.600 -0.023 0.000 1.016 124 K CA -0.741 55.562 56.287 0.026 0.000 0.913 124 K CB 2.418 34.992 32.500 0.124 0.000 1.141 124 K HN 0.098 nan 8.250 nan 0.000 0.462 125 V N 0.804 120.717 119.914 -0.002 0.000 2.841 125 V HA 0.372 4.492 4.120 0.001 0.000 0.310 125 V C -0.995 175.102 176.094 0.006 0.000 1.090 125 V CA -0.817 61.421 62.300 -0.104 0.000 0.930 125 V CB 2.016 33.643 31.823 -0.327 0.000 1.014 125 V HN 0.981 nan 8.190 nan 0.000 0.425 126 S N 2.391 118.112 115.700 0.035 0.000 2.542 126 S HA 0.889 5.360 4.470 0.001 0.000 0.293 126 S C -1.095 173.387 174.600 -0.197 0.000 1.089 126 S CA -0.784 57.412 58.200 -0.006 0.000 0.961 126 S CB 2.018 65.320 63.200 0.170 0.000 1.062 126 S HN 0.515 nan 8.310 nan 0.000 0.483 127 V N 1.956 121.748 119.914 -0.202 0.000 2.448 127 V HA 0.688 4.809 4.120 0.001 0.000 0.295 127 V C -0.830 175.135 176.094 -0.214 0.000 1.025 127 V CA -0.595 61.560 62.300 -0.242 0.000 0.859 127 V CB 1.294 33.001 31.823 -0.193 0.000 0.988 127 V HN 0.853 nan 8.190 nan 0.000 0.431 128 V N 3.931 123.661 119.914 -0.307 0.000 2.623 128 V HA 0.513 4.634 4.120 0.001 0.000 0.304 128 V C -0.357 175.430 176.094 -0.513 0.000 1.054 128 V CA -0.568 61.459 62.300 -0.455 0.000 0.882 128 V CB 2.009 33.377 31.823 -0.758 0.000 1.002 128 V HN 0.960 nan 8.190 nan 0.000 0.424 129 E N 3.800 123.745 120.200 -0.426 0.000 2.195 129 E HA 0.533 4.883 4.350 0.001 0.000 0.271 129 E C -1.786 174.543 176.600 -0.451 0.000 0.923 129 E CA -0.635 55.593 56.400 -0.288 0.000 0.790 129 E CB 1.728 31.395 29.700 -0.055 0.000 1.155 129 E HN 0.482 nan 8.360 nan 0.000 0.402 130 F N 3.799 123.780 119.950 0.051 0.000 2.334 130 F HA 0.327 4.855 4.527 0.001 0.000 0.367 130 F C 1.051 176.881 175.800 0.049 0.000 1.115 130 F CA -0.698 57.331 58.000 0.049 0.000 1.116 130 F CB 0.902 39.945 39.000 0.071 0.000 1.230 130 F HN 0.315 nan 8.300 nan 0.000 0.484 131 K N 2.169 122.655 120.400 0.144 0.000 3.017 131 K HA -0.012 4.309 4.320 0.001 0.000 0.359 131 K C 1.265 177.942 176.600 0.127 0.000 1.033 131 K CA 0.368 56.721 56.287 0.110 0.000 1.190 131 K CB 0.173 32.713 32.500 0.067 0.000 1.083 131 K HN 0.515 nan 8.250 nan 0.000 0.470 132 E N 1.109 121.366 120.200 0.095 0.000 2.118 132 E HA -0.067 4.284 4.350 0.001 0.000 0.203 132 E C 1.573 178.222 176.600 0.081 0.000 0.958 132 E CA 0.767 57.219 56.400 0.086 0.000 0.957 132 E CB -1.252 28.487 29.700 0.066 0.000 1.205 132 E HN 0.479 nan 8.360 nan 0.000 0.494 133 N N 1.323 120.062 118.700 0.064 0.000 2.314 133 N HA -0.151 4.590 4.740 0.001 0.000 0.191 133 N C 1.391 176.940 175.510 0.065 0.000 1.007 133 N CA 2.285 55.369 53.050 0.057 0.000 0.883 133 N CB -0.382 38.131 38.487 0.044 0.000 0.969 133 N HN 0.601 nan 8.380 nan 0.000 0.441 134 G N -1.612 107.239 108.800 0.085 0.000 2.481 134 G HA2 -0.230 3.731 3.960 0.001 0.000 0.200 134 G HA3 -0.230 3.731 3.960 0.001 0.000 0.200 134 G C 0.173 175.132 174.900 0.098 0.000 1.012 134 G CA 0.031 45.191 45.100 0.100 0.000 0.676 134 G HN 0.747 nan 8.290 nan 0.000 0.488 135 T N 1.705 116.298 114.554 0.065 0.000 2.737 135 T HA 0.544 4.895 4.350 0.001 0.000 0.296 135 T C 0.521 175.238 174.700 0.028 0.000 0.922 135 T CA 0.747 62.873 62.100 0.043 0.000 1.079 135 T CB 1.172 70.056 68.868 0.028 0.000 0.892 135 T HN 1.189 nan 8.240 nan 0.000 0.514 136 T N 0.496 115.051 114.554 0.001 0.000 2.927 136 T HA 0.511 4.862 4.350 0.001 0.000 0.281 136 T C 0.141 174.806 174.700 -0.059 0.000 0.998 136 T CA -0.951 61.112 62.100 -0.061 0.000 1.019 136 T CB 1.531 70.279 68.868 -0.199 0.000 1.061 136 T HN 0.565 nan 8.240 nan 0.000 0.518 137 S N 3.213 118.872 115.700 -0.069 0.000 2.466 137 S HA 0.424 4.895 4.470 0.001 0.000 0.313 137 S C -2.123 172.440 174.600 -0.061 0.000 1.078 137 S CA -1.457 56.718 58.200 -0.042 0.000 1.115 137 S CB -0.347 62.842 63.200 -0.017 0.000 1.006 137 S HN 0.702 nan 8.310 nan 0.000 0.487 138 P HA 0.397 nan 4.420 nan 0.000 0.274 138 P C -0.900 176.389 177.300 -0.019 0.000 1.237 138 P CA -0.451 62.615 63.100 -0.057 0.000 0.793 138 P CB 0.802 32.490 31.700 -0.020 0.000 0.977 139 I N 2.278 122.839 120.570 -0.015 0.000 2.500 139 I HA 0.383 4.554 4.170 0.001 0.000 0.286 139 I C -0.083 176.037 176.117 0.004 0.000 1.063 139 I CA -0.590 60.731 61.300 0.035 0.000 1.062 139 I CB 1.546 39.618 38.000 0.121 0.000 1.223 139 I HN 0.165 nan 8.210 nan 0.000 0.435 140 I N 7.332 127.902 120.570 0.001 0.000 2.646 140 I HA 0.585 4.755 4.170 0.001 0.000 0.299 140 I C -0.878 175.239 176.117 0.000 0.000 1.036 140 I CA -1.009 60.276 61.300 -0.025 0.000 1.074 140 I CB 2.484 40.439 38.000 -0.075 0.000 1.258 140 I HN 0.354 nan 8.210 nan 0.000 0.430 141 I N 1.395 121.951 120.570 -0.023 0.000 2.680 141 I HA 0.407 4.578 4.170 0.001 0.000 0.291 141 I C -1.246 174.830 176.117 -0.068 0.000 1.244 141 I CA -0.612 60.680 61.300 -0.013 0.000 1.042 141 I CB 1.815 39.835 38.000 0.033 0.000 1.277 141 I HN 0.477 nan 8.210 nan 0.000 0.423 142 D N 5.030 125.421 120.400 -0.015 0.000 2.455 142 D HA 0.386 5.027 4.640 0.001 0.000 0.241 142 D C 0.690 176.961 176.300 -0.048 0.000 1.138 142 D CA 0.441 54.429 54.000 -0.021 0.000 0.877 142 D CB 2.148 42.956 40.800 0.013 0.000 1.187 142 D HN 0.803 nan 8.370 nan 0.000 0.451 143 A N 3.277 126.027 122.820 -0.118 0.000 2.140 143 A HA 0.093 4.414 4.320 0.001 0.000 0.199 143 A C 0.412 177.707 177.584 -0.481 0.000 1.416 143 A CA 0.268 52.158 52.037 -0.244 0.000 1.018 143 A CB 0.561 19.292 19.000 -0.448 0.000 1.117 143 A HN 0.615 nan 8.150 nan 0.000 0.480 144 H N -2.993 116.090 119.070 0.021 0.000 2.990 144 H HA 0.572 5.128 4.556 0.001 0.000 0.343 144 H C 0.944 176.253 175.328 -0.032 0.000 1.270 144 H CA -0.156 55.893 56.048 0.001 0.000 1.118 144 H CB 1.694 31.433 29.762 -0.038 0.000 1.861 144 H HN 0.152 nan 8.280 nan 0.000 0.544 145 A N 1.073 123.949 122.820 0.093 0.000 1.839 145 A HA -0.040 4.280 4.320 0.001 0.000 0.213 145 A C 2.201 179.764 177.584 -0.036 0.000 1.274 145 A CA 1.267 53.310 52.037 0.010 0.000 0.608 145 A CB -0.887 18.109 19.000 -0.006 0.000 0.920 145 A HN 0.626 nan 8.150 nan 0.000 0.465 146 I N -0.855 119.659 120.570 -0.094 0.000 2.127 146 I HA -0.019 4.151 4.170 0.001 0.000 0.241 146 I C 1.511 177.533 176.117 -0.159 0.000 1.075 146 I CA 1.282 62.481 61.300 -0.169 0.000 1.334 146 I CB -0.661 37.153 38.000 -0.310 0.000 1.040 146 I HN 0.602 nan 8.210 nan 0.000 0.405 147 G N -0.811 107.899 108.800 -0.151 0.000 2.435 147 G HA2 0.507 4.467 3.960 0.001 0.000 0.296 147 G HA3 0.507 4.467 3.960 0.001 0.000 0.296 147 G C -1.749 173.069 174.900 -0.137 0.000 1.240 147 G CA -0.339 44.679 45.100 -0.136 0.000 0.872 147 G HN -0.148 nan 8.290 nan 0.000 0.480 148 V N 0.110 119.922 119.914 -0.170 0.000 2.686 148 V HA 0.488 4.609 4.120 0.001 0.000 0.306 148 V C 0.147 176.105 176.094 -0.228 0.000 1.065 148 V CA -0.686 61.493 62.300 -0.202 0.000 0.894 148 V CB 1.660 33.413 31.823 -0.116 0.000 1.004 148 V HN 0.861 nan 8.190 nan 0.000 0.424 149 N N 1.007 119.557 118.700 -0.249 0.000 2.317 149 N HA 0.207 4.947 4.740 0.001 0.000 0.199 149 N C 0.125 175.530 175.510 -0.175 0.000 1.145 149 N CA 0.037 52.960 53.050 -0.211 0.000 0.882 149 N CB 0.818 39.180 38.487 -0.209 0.000 1.113 149 N HN 0.619 nan 8.380 nan 0.000 0.486 150 S N -0.661 114.940 115.700 -0.165 0.000 2.651 150 S HA 0.730 5.201 4.470 0.001 0.000 0.279 150 S C -1.216 173.309 174.600 -0.124 0.000 1.148 150 S CA -0.589 57.538 58.200 -0.121 0.000 0.837 150 S CB 2.362 65.509 63.200 -0.089 0.000 1.138 150 S HN 0.134 nan 8.310 nan 0.000 0.478 151 A N 1.149 123.898 122.820 -0.118 0.000 3.426 151 A HA 0.557 4.877 4.320 0.001 0.000 0.222 151 A C -0.123 177.363 177.584 -0.163 0.000 1.090 151 A CA -0.384 51.533 52.037 -0.200 0.000 1.026 151 A CB 0.040 18.794 19.000 -0.410 0.000 1.342 151 A HN 0.506 nan 8.150 nan 0.000 0.695 152 S N -0.315 115.426 115.700 0.068 0.000 2.584 152 S HA 0.483 4.953 4.470 0.001 0.000 0.270 152 S C -0.035 174.826 174.600 0.435 0.000 1.346 152 S CA 0.209 58.561 58.200 0.255 0.000 1.018 152 S CB 0.314 63.727 63.200 0.355 0.000 0.899 152 S HN 0.484 nan 8.310 nan 0.000 0.542 153 W N 1.065 122.604 121.300 0.398 0.000 2.390 153 W HA 0.640 5.301 4.660 0.001 0.000 0.362 153 W C 0.114 176.823 176.519 0.317 0.000 1.206 153 W CA -0.892 56.707 57.345 0.423 0.000 1.355 153 W CB 1.056 30.695 29.460 0.299 0.000 1.278 153 W HN 0.719 nan 8.180 nan 0.000 0.653 154 A N 2.403 125.435 122.820 0.353 0.000 2.325 154 A HA 0.703 5.024 4.320 0.001 0.000 0.333 154 A C -2.497 174.948 177.584 -0.233 0.000 1.155 154 A CA -1.677 49.951 52.037 -0.682 0.000 0.814 154 A CB 0.396 18.448 19.000 -1.579 0.000 1.206 154 A HN 0.342 nan 8.150 nan 0.000 0.482 155 P HA 0.234 nan 4.420 nan 0.000 0.271 155 P C 0.005 177.208 177.300 -0.162 0.000 1.233 155 P CA 0.256 63.243 63.100 -0.189 0.000 0.795 155 P CB 0.431 32.058 31.700 -0.122 0.000 0.936 156 A N 1.008 123.675 122.820 -0.255 0.000 2.386 156 A HA 0.566 4.886 4.320 0.001 0.000 0.248 156 A C 0.175 177.756 177.584 -0.005 0.000 1.082 156 A CA 0.566 52.509 52.037 -0.156 0.000 0.789 156 A CB -0.249 18.553 19.000 -0.330 0.000 1.025 156 A HN 0.546 nan 8.150 nan 0.000 0.490 170 S N -0.421 115.335 115.700 0.093 0.000 3.305 170 S HA -0.179 4.292 4.470 0.001 0.000 0.279 170 S C -0.453 174.238 174.600 0.153 0.000 1.292 170 S CA 0.827 59.093 58.200 0.111 0.000 0.914 170 S CB -1.661 61.597 63.200 0.096 0.000 1.125 170 S HN 0.458 nan 8.310 nan 0.000 0.668 171 R N 1.493 122.078 120.500 0.142 0.000 2.210 171 R HA 0.541 4.881 4.340 0.001 0.000 0.338 171 R C -0.049 176.522 176.300 0.452 0.000 1.062 171 R CA -0.167 56.059 56.100 0.210 0.000 0.902 171 R CB 0.729 31.033 30.300 0.007 0.000 1.050 171 R HN 0.451 nan 8.270 nan 0.000 0.461 172 K N 3.066 123.763 120.400 0.494 0.000 2.328 172 K HA 0.542 4.863 4.320 0.001 0.000 0.246 172 K C -0.975 176.083 176.600 0.765 0.000 0.955 172 K CA -0.848 55.746 56.287 0.513 0.000 0.817 172 K CB 1.916 34.665 32.500 0.415 0.000 1.208 172 K HN 0.353 nan 8.250 nan 0.000 0.432 173 F N -1.917 118.529 119.950 0.826 0.000 2.635 173 F HA 0.423 4.951 4.527 0.001 0.000 0.314 173 F C -1.402 174.768 175.800 0.617 0.000 1.119 173 F CA -1.237 57.205 58.000 0.738 0.000 1.000 173 F CB 0.324 39.392 39.000 0.113 0.000 1.278 173 F HN 0.217 nan 8.300 nan 0.000 0.446 174 V N 2.791 123.159 119.914 0.756 0.000 2.644 174 V HA 0.821 4.941 4.120 0.001 0.000 0.295 174 V C -0.393 175.887 176.094 0.310 0.000 1.053 174 V CA 0.418 62.896 62.300 0.297 0.000 0.987 174 V CB 1.834 33.586 31.823 -0.120 0.000 1.006 174 V HN 1.206 nan 8.190 nan 0.000 0.472 175 T N 2.860 117.579 114.554 0.274 0.000 2.863 175 T HA 0.762 5.113 4.350 0.001 0.000 0.285 175 T C -0.138 174.632 174.700 0.116 0.000 1.009 175 T CA -0.251 61.989 62.100 0.234 0.000 0.989 175 T CB 1.550 70.682 68.868 0.439 0.000 1.004 175 T HN 1.110 nan 8.240 nan 0.000 0.455 176 G N 0.547 109.303 108.800 -0.073 0.000 2.368 176 G HA2 0.617 4.577 3.960 0.001 0.000 0.320 176 G HA3 0.617 4.577 3.960 0.001 0.000 0.320 176 G C 0.181 174.749 174.900 -0.554 0.000 1.158 176 G CA -0.810 44.162 45.100 -0.214 0.000 0.912 176 G HN 1.022 nan 8.290 nan 0.000 0.456 177 G N 0.005 108.419 108.800 -0.644 0.000 2.476 177 G HA2 0.519 4.480 3.960 0.001 0.000 0.286 177 G HA3 0.519 4.480 3.960 0.001 0.000 0.286 177 G C 0.900 175.567 174.900 -0.389 0.000 1.177 177 G CA 0.297 44.883 45.100 -0.857 0.000 0.870 177 G HN 0.994 nan 8.290 nan 0.000 0.528 178 A N 0.225 122.828 122.820 -0.362 0.000 2.178 178 A HA 0.152 4.473 4.320 0.001 0.000 0.211 178 A C 1.439 178.802 177.584 -0.368 0.000 1.157 178 A CA 1.348 53.158 52.037 -0.378 0.000 0.780 178 A CB 0.030 18.788 19.000 -0.403 0.000 0.828 178 A HN 0.607 nan 8.150 nan 0.000 0.476 179 D N -1.755 118.532 120.400 -0.188 0.000 2.427 179 D HA 0.086 4.727 4.640 0.001 0.000 0.224 179 D C 0.237 176.546 176.300 0.015 0.000 1.157 179 D CA 0.019 53.972 54.000 -0.078 0.000 0.828 179 D CB -1.048 39.744 40.800 -0.013 0.000 0.974 179 D HN 0.510 nan 8.370 nan 0.000 0.498 180 N N -0.805 117.913 118.700 0.030 0.000 2.909 180 N HA -0.148 4.593 4.740 0.001 0.000 0.242 180 N C -0.825 174.742 175.510 0.094 0.000 0.975 180 N CA 0.283 53.392 53.050 0.097 0.000 0.921 180 N CB -1.099 37.469 38.487 0.134 0.000 1.112 180 N HN 0.328 nan 8.380 nan 0.000 0.581 181 L N 1.767 123.027 121.223 0.062 0.000 2.307 181 L HA 0.568 4.908 4.340 0.001 0.000 0.284 181 L C 0.268 177.185 176.870 0.078 0.000 1.023 181 L CA -0.872 54.013 54.840 0.075 0.000 0.810 181 L CB 1.891 44.017 42.059 0.111 0.000 1.231 181 L HN -0.195 nan 8.230 nan 0.000 0.423 182 V N 3.647 123.521 119.914 -0.067 0.000 2.407 182 V HA 0.412 4.532 4.120 0.001 0.000 0.278 182 V C 0.078 176.019 176.094 -0.256 0.000 1.037 182 V CA -0.624 61.561 62.300 -0.192 0.000 0.900 182 V CB 1.445 32.962 31.823 -0.510 0.000 0.983 182 V HN 0.734 nan 8.190 nan 0.000 0.459 183 K N 4.701 125.051 120.400 -0.083 0.000 2.395 183 K HA 0.726 5.047 4.320 0.001 0.000 0.245 183 K C -1.463 175.029 176.600 -0.180 0.000 1.017 183 K CA -0.971 55.221 56.287 -0.158 0.000 0.852 183 K CB 2.552 35.072 32.500 0.034 0.000 1.311 183 K HN 0.344 nan 8.250 nan 0.000 0.452 184 I N 1.086 121.409 120.570 -0.411 0.000 2.465 184 I HA 0.381 4.552 4.170 0.001 0.000 0.291 184 I C -1.358 174.505 176.117 -0.423 0.000 1.014 184 I CA -0.620 60.542 61.300 -0.230 0.000 1.093 184 I CB 1.182 39.072 38.000 -0.184 0.000 1.267 184 I HN 0.587 nan 8.210 nan 0.000 0.431 185 W N 4.977 126.145 121.300 -0.219 0.000 2.739 185 W HA 0.594 5.254 4.660 0.001 0.000 0.331 185 W C -0.108 176.321 176.519 -0.150 0.000 1.049 185 W CA -0.707 56.442 57.345 -0.327 0.000 1.234 185 W CB 1.549 30.529 29.460 -0.800 0.000 1.404 185 W HN 0.319 nan 8.180 nan 0.000 0.477 186 K N 2.958 123.442 120.400 0.141 0.000 2.397 186 K HA 0.356 4.677 4.320 0.001 0.000 0.253 186 K C -0.630 175.995 176.600 0.042 0.000 0.932 186 K CA -0.797 55.586 56.287 0.160 0.000 0.795 186 K CB 1.746 34.309 32.500 0.105 0.000 1.159 186 K HN 0.465 nan 8.250 nan 0.000 0.424 187 Y N 2.944 123.118 120.300 -0.210 0.000 2.452 187 Y HA 0.027 4.578 4.550 0.001 0.000 0.355 187 Y C -0.267 175.488 175.900 -0.242 0.000 1.266 187 Y CA 0.847 58.613 58.100 -0.557 0.000 1.514 187 Y CB 0.536 38.605 38.460 -0.653 0.000 1.363 187 Y HN 0.747 nan 8.280 nan 0.000 0.677 188 N N 1.013 118.711 118.700 -1.670 0.000 2.976 188 N HA 0.032 4.773 4.740 0.001 0.000 0.249 188 N C -0.637 174.231 175.510 -1.071 0.000 1.258 188 N CA 0.073 52.556 53.050 -0.945 0.000 0.864 188 N CB 1.248 39.448 38.487 -0.478 0.000 1.551 188 N HN 0.663 nan 8.380 nan 0.000 0.607 189 S N 1.445 116.805 115.700 -0.566 0.000 2.440 189 S HA -0.125 4.346 4.470 0.001 0.000 0.238 189 S C 0.748 175.281 174.600 -0.112 0.000 1.010 189 S CA 1.309 59.445 58.200 -0.107 0.000 0.972 189 S CB 0.137 63.403 63.200 0.109 0.000 0.774 189 S HN 0.586 nan 8.310 nan 0.000 0.501 190 D N 1.034 121.340 120.400 -0.158 0.000 2.271 190 D HA 0.206 4.847 4.640 0.001 0.000 0.206 190 D C 1.807 178.043 176.300 -0.106 0.000 0.967 190 D CA 0.790 54.731 54.000 -0.098 0.000 0.867 190 D CB -0.093 40.658 40.800 -0.082 0.000 0.960 190 D HN 0.391 nan 8.370 nan 0.000 0.509 191 A N 0.117 122.833 122.820 -0.173 0.000 2.195 191 A HA 0.002 4.323 4.320 0.001 0.000 0.210 191 A C 0.938 178.462 177.584 -0.100 0.000 1.165 191 A CA 0.296 52.255 52.037 -0.130 0.000 0.806 191 A CB 0.110 19.020 19.000 -0.150 0.000 0.847 191 A HN -0.023 nan 8.150 nan 0.000 0.482 192 Q N -1.681 118.041 119.800 -0.131 0.000 2.301 192 Q HA -0.179 4.162 4.340 0.001 0.000 0.163 192 Q C 0.390 176.440 176.000 0.083 0.000 0.576 192 Q CA 2.051 57.855 55.803 0.001 0.000 1.368 192 Q CB -2.743 26.017 28.738 0.036 0.000 1.325 192 Q HN 0.863 nan 8.270 nan 0.000 0.946 193 T N -1.532 113.005 114.554 -0.029 0.000 2.821 193 T HA 0.566 4.917 4.350 0.001 0.000 0.306 193 T C -1.317 173.423 174.700 0.066 0.000 1.313 193 T CA -0.682 61.514 62.100 0.160 0.000 1.012 193 T CB 0.743 69.752 68.868 0.235 0.000 1.298 193 T HN 0.048 nan 8.240 nan 0.000 0.502 194 Y N 1.758 122.185 120.300 0.212 0.000 2.721 194 Y HA 0.389 4.939 4.550 0.001 0.000 0.329 194 Y C 1.022 177.064 175.900 0.236 0.000 1.211 194 Y CA 0.027 58.254 58.100 0.212 0.000 1.512 194 Y CB -0.094 38.536 38.460 0.284 0.000 1.249 194 Y HN 0.527 nan 8.280 nan 0.000 0.549 195 V N 2.853 122.912 119.914 0.243 0.000 3.019 195 V HA 0.642 4.763 4.120 0.001 0.000 0.317 195 V C -0.467 175.585 176.094 -0.071 0.000 1.094 195 V CA -1.486 60.903 62.300 0.149 0.000 1.000 195 V CB 1.804 33.620 31.823 -0.013 0.000 1.060 195 V HN 0.617 nan 8.190 nan 0.000 0.443 196 L N 1.439 122.397 121.223 -0.442 0.000 2.473 196 L HA 0.437 4.778 4.340 0.001 0.000 0.268 196 L C 0.794 177.355 176.870 -0.515 0.000 1.215 196 L CA 1.134 55.403 54.840 -0.951 0.000 0.823 196 L CB 0.598 42.074 42.059 -0.972 0.000 1.099 196 L HN 1.087 nan 8.230 nan 0.000 0.483 197 E N 0.243 120.126 120.200 -0.528 0.000 3.555 197 E HA 0.225 4.575 4.350 0.001 0.000 0.187 197 E C -0.066 176.395 176.600 -0.233 0.000 1.267 197 E CA -0.060 56.186 56.400 -0.256 0.000 1.353 197 E CB 0.905 30.538 29.700 -0.112 0.000 2.031 197 E HN 0.745 nan 8.360 nan 0.000 0.522 198 S N -0.513 115.035 115.700 -0.253 0.000 2.694 198 S HA 0.401 4.871 4.470 0.001 0.000 0.278 198 S C -0.283 174.115 174.600 -0.337 0.000 1.152 198 S CA -0.175 57.884 58.200 -0.235 0.000 1.010 198 S CB 1.549 64.584 63.200 -0.274 0.000 1.104 198 S HN 0.375 nan 8.310 nan 0.000 0.547 199 T N 0.777 115.149 114.554 -0.305 0.000 4.278 199 T HA 0.179 4.529 4.350 0.001 0.000 0.319 199 T C -0.262 174.267 174.700 -0.285 0.000 0.904 199 T CA -0.543 61.392 62.100 -0.275 0.000 0.952 199 T CB -0.620 68.132 68.868 -0.193 0.000 1.093 199 T HN 0.441 nan 8.240 nan 0.000 0.464 200 L N 2.230 123.173 121.223 -0.467 0.000 2.806 200 L HA -0.004 4.337 4.340 0.001 0.000 0.282 200 L C 0.659 177.300 176.870 -0.383 0.000 1.166 200 L CA 0.697 55.181 54.840 -0.592 0.000 0.969 200 L CB -0.374 40.748 42.059 -1.561 0.000 1.304 200 L HN 0.341 nan 8.230 nan 0.000 0.474 201 E N 2.217 122.383 120.200 -0.056 0.000 2.280 201 E HA 0.599 4.949 4.350 0.001 0.000 0.264 201 E C 0.872 177.608 176.600 0.227 0.000 1.064 201 E CA 0.050 56.480 56.400 0.050 0.000 0.900 201 E CB 1.743 31.467 29.700 0.041 0.000 1.123 201 E HN 0.738 nan 8.360 nan 0.000 0.418 202 G N 0.552 109.423 108.800 0.118 0.000 3.845 202 G HA2 -0.084 3.876 3.960 0.001 0.000 0.198 202 G HA3 -0.084 3.876 3.960 0.001 0.000 0.198 202 G C -0.189 174.619 174.900 -0.153 0.000 0.890 202 G CA -0.459 44.632 45.100 -0.016 0.000 0.885 202 G HN 0.453 nan 8.290 nan 0.000 0.407 203 H N 1.568 120.698 119.070 0.100 0.000 2.487 203 H HA 0.504 5.060 4.556 0.001 0.000 0.333 203 H C 1.510 176.853 175.328 0.025 0.000 1.114 203 H CA 0.537 56.605 56.048 0.034 0.000 1.310 203 H CB 2.046 31.823 29.762 0.025 0.000 1.462 203 H HN 0.279 nan 8.280 nan 0.000 0.516 204 S N 1.283 117.058 115.700 0.125 0.000 2.446 204 S HA -0.041 4.430 4.470 0.001 0.000 0.225 204 S C 0.623 175.264 174.600 0.067 0.000 1.016 204 S CA 0.430 58.670 58.200 0.068 0.000 0.943 204 S CB 0.425 63.641 63.200 0.027 0.000 0.786 204 S HN 0.565 nan 8.310 nan 0.000 0.508 205 D N -0.429 119.994 120.400 0.037 0.000 2.607 205 D HA 0.331 4.972 4.640 0.001 0.000 0.253 205 D C -0.677 175.703 176.300 0.133 0.000 1.171 205 D CA -0.726 53.265 54.000 -0.015 0.000 1.084 205 D CB 0.726 41.359 40.800 -0.278 0.000 1.203 205 D HN 0.261 nan 8.370 nan 0.000 0.629 206 W N 0.816 122.020 121.300 -0.160 0.000 2.261 206 W HA 0.305 4.965 4.660 0.001 0.000 0.323 206 W C -0.123 176.216 176.519 -0.299 0.000 1.243 206 W CA -0.894 56.328 57.345 -0.204 0.000 1.210 206 W CB -0.480 28.849 29.460 -0.218 0.000 1.149 206 W HN -0.127 nan 8.180 nan 0.000 0.562 207 V N 6.190 126.071 119.914 -0.055 0.000 2.359 207 V HA -0.018 4.102 4.120 0.001 0.000 0.248 207 V C 1.693 177.645 176.094 -0.237 0.000 1.091 207 V CA -0.216 61.957 62.300 -0.211 0.000 1.103 207 V CB -0.221 31.510 31.823 -0.154 0.000 1.176 207 V HN 0.468 nan 8.190 nan 0.000 0.488 208 R N 2.043 122.345 120.500 -0.330 0.000 2.081 208 R HA 0.001 4.342 4.340 0.001 0.000 0.235 208 R C 0.478 176.629 176.300 -0.250 0.000 1.131 208 R CA 0.972 56.856 56.100 -0.361 0.000 0.960 208 R CB -0.064 29.873 30.300 -0.606 0.000 0.856 208 R HN 0.758 nan 8.270 nan 0.000 0.436 209 D N -1.524 118.740 120.400 -0.227 0.000 2.654 209 D HA 0.253 4.893 4.640 0.001 0.000 0.231 209 D C -1.699 174.526 176.300 -0.125 0.000 1.239 209 D CA -0.502 53.408 54.000 -0.150 0.000 0.790 209 D CB 2.101 42.830 40.800 -0.119 0.000 1.480 209 D HN -0.145 nan 8.370 nan 0.000 0.442 210 V N -0.240 119.628 119.914 -0.076 0.000 2.655 210 V HA 0.988 5.109 4.120 0.001 0.000 0.301 210 V C -1.132 174.975 176.094 0.022 0.000 1.082 210 V CA -0.655 61.625 62.300 -0.034 0.000 0.899 210 V CB 1.056 32.861 31.823 -0.031 0.000 1.014 210 V HN 0.802 nan 8.190 nan 0.000 0.429 211 A N 5.107 127.940 122.820 0.022 0.000 2.365 211 A HA 0.866 5.187 4.320 0.001 0.000 0.318 211 A C -1.279 176.563 177.584 0.431 0.000 1.091 211 A CA -0.541 51.584 52.037 0.146 0.000 0.763 211 A CB 1.733 20.704 19.000 -0.048 0.000 1.248 211 A HN 1.169 nan 8.150 nan 0.000 0.442 212 W N 2.103 123.685 121.300 0.469 0.000 2.469 212 W HA 0.577 5.237 4.660 0.001 0.000 0.320 212 W C 0.326 177.281 176.519 0.726 0.000 1.086 212 W CA -0.754 56.956 57.345 0.608 0.000 1.211 212 W CB 2.009 31.752 29.460 0.470 0.000 1.298 212 W HN 0.680 nan 8.180 nan 0.000 0.525 213 S N 4.945 121.241 115.700 0.994 0.000 2.632 213 S HA 0.380 4.851 4.470 0.001 0.000 0.267 213 S C -1.350 173.384 174.600 0.222 0.000 1.276 213 S CA -1.082 57.261 58.200 0.238 0.000 0.998 213 S CB 1.298 64.169 63.200 -0.548 0.000 0.953 213 S HN 0.430 nan 8.310 nan 0.000 0.547 214 P HA 0.122 nan 4.420 nan 0.000 0.275 214 P C 0.139 177.459 177.300 0.033 0.000 1.310 214 P CA 0.054 63.197 63.100 0.072 0.000 0.904 214 P CB -0.151 31.607 31.700 0.096 0.000 1.381 215 T N 1.421 115.970 114.554 -0.009 0.000 2.734 215 T HA 0.062 4.413 4.350 0.001 0.000 0.269 215 T C 1.228 175.949 174.700 0.036 0.000 0.964 215 T CA 0.087 62.168 62.100 -0.031 0.000 1.226 215 T CB -0.621 68.154 68.868 -0.156 0.000 0.910 215 T HN -0.229 nan 8.240 nan 0.000 0.534 216 V N 6.698 126.630 119.914 0.031 0.000 3.444 216 V HA 0.054 4.175 4.120 0.001 0.000 0.271 216 V C 1.663 177.790 176.094 0.054 0.000 1.188 216 V CA 0.438 62.765 62.300 0.045 0.000 1.168 216 V CB -1.149 30.689 31.823 0.025 0.000 0.810 216 V HN 0.747 nan 8.190 nan 0.000 0.500 217 L N -0.358 120.895 121.223 0.051 0.000 2.489 217 L HA -0.022 4.319 4.340 0.001 0.000 0.285 217 L C 1.864 178.789 176.870 0.092 0.000 1.259 217 L CA 0.048 54.922 54.840 0.058 0.000 0.828 217 L CB 0.027 42.111 42.059 0.042 0.000 1.094 217 L HN 0.159 nan 8.230 nan 0.000 0.524 218 L N 0.148 121.416 121.223 0.073 0.000 2.119 218 L HA -0.264 4.077 4.340 0.001 0.000 0.226 218 L C 1.380 178.295 176.870 0.074 0.000 1.093 218 L CA 1.751 56.630 54.840 0.064 0.000 0.806 218 L CB -0.540 41.548 42.059 0.049 0.000 0.902 218 L HN 0.693 nan 8.230 nan 0.000 0.444 219 R N -0.970 119.608 120.500 0.129 0.000 2.778 219 R HA 0.493 4.834 4.340 0.001 0.000 0.277 219 R C -0.591 175.827 176.300 0.197 0.000 0.977 219 R CA -0.696 55.455 56.100 0.085 0.000 0.950 219 R CB 1.464 31.753 30.300 -0.019 0.000 1.165 219 R HN -0.203 nan 8.270 nan 0.000 0.474 220 S N 1.250 117.022 115.700 0.119 0.000 2.565 220 S HA 0.283 4.753 4.470 0.001 0.000 0.276 220 S C -1.134 173.662 174.600 0.326 0.000 1.326 220 S CA -0.197 58.209 58.200 0.342 0.000 1.045 220 S CB 0.257 63.694 63.200 0.395 0.000 0.918 220 S HN 0.422 nan 8.310 nan 0.000 0.505 221 Y N 1.230 121.792 120.300 0.437 0.000 2.391 221 Y HA 0.596 5.147 4.550 0.001 0.000 0.341 221 Y C -0.050 176.183 175.900 0.555 0.000 0.965 221 Y CA -0.614 57.736 58.100 0.417 0.000 1.067 221 Y CB 1.609 40.155 38.460 0.144 0.000 1.199 221 Y HN 0.530 nan 8.280 nan 0.000 0.450 222 M N 2.591 122.597 119.600 0.677 0.000 2.393 222 M HA 0.843 5.324 4.480 0.001 0.000 0.299 222 M C -1.388 175.271 176.300 0.599 0.000 1.103 222 M CA -0.591 55.014 55.300 0.509 0.000 0.910 222 M CB 1.749 34.305 32.600 -0.073 0.000 1.659 222 M HN 0.755 nan 8.290 nan 0.000 0.445 223 A N 2.160 125.250 122.820 0.450 0.000 2.340 223 A HA 0.862 5.183 4.320 0.001 0.000 0.331 223 A C -0.986 176.674 177.584 0.127 0.000 1.140 223 A CA -0.544 51.583 52.037 0.150 0.000 0.801 223 A CB 1.611 20.414 19.000 -0.329 0.000 1.234 223 A HN 0.663 nan 8.150 nan 0.000 0.469 224 S N 0.751 116.531 115.700 0.132 0.000 2.736 224 S HA 0.552 5.022 4.470 0.001 0.000 0.285 224 S C -1.426 173.194 174.600 0.033 0.000 1.163 224 S CA -0.342 57.989 58.200 0.218 0.000 1.025 224 S CB 1.071 64.725 63.200 0.756 0.000 1.030 224 S HN 0.930 nan 8.310 nan 0.000 0.486 225 V N 3.673 123.479 119.914 -0.180 0.000 2.715 225 V HA 0.953 5.073 4.120 0.001 0.000 0.310 225 V C -0.118 175.665 176.094 -0.518 0.000 1.054 225 V CA -0.021 62.072 62.300 -0.345 0.000 0.928 225 V CB 2.154 33.786 31.823 -0.319 0.000 1.007 225 V HN 0.906 nan 8.190 nan 0.000 0.437 226 S N 2.679 118.018 115.700 -0.601 0.000 2.615 226 S HA 0.302 4.772 4.470 0.001 0.000 0.269 226 S C 0.222 174.524 174.600 -0.497 0.000 1.161 226 S CA -0.107 57.731 58.200 -0.603 0.000 0.817 226 S CB 1.931 64.632 63.200 -0.831 0.000 1.131 226 S HN 0.731 nan 8.310 nan 0.000 0.467 227 Q N 0.870 120.379 119.800 -0.485 0.000 2.439 227 Q HA -0.097 4.244 4.340 0.001 0.000 0.211 227 Q C 1.132 176.909 176.000 -0.372 0.000 0.978 227 Q CA 2.377 57.872 55.803 -0.514 0.000 0.897 227 Q CB -0.221 28.094 28.738 -0.704 0.000 0.956 227 Q HN 0.740 nan 8.270 nan 0.000 0.483 228 D N -0.287 119.941 120.400 -0.286 0.000 2.378 228 D HA -0.171 4.470 4.640 0.001 0.000 0.227 228 D C -0.315 175.914 176.300 -0.118 0.000 1.012 228 D CA 0.343 54.250 54.000 -0.155 0.000 0.905 228 D CB -0.212 40.569 40.800 -0.032 0.000 0.895 228 D HN 0.302 nan 8.370 nan 0.000 0.532 229 R N -0.384 120.008 120.500 -0.179 0.000 3.332 229 R HA -0.127 4.214 4.340 0.001 0.000 0.263 229 R C -0.455 175.828 176.300 -0.030 0.000 1.053 229 R CA 1.030 57.060 56.100 -0.115 0.000 0.705 229 R CB -2.990 27.289 30.300 -0.036 0.000 1.166 229 R HN 0.599 nan 8.270 nan 0.000 0.427 230 T N -4.235 110.250 114.554 -0.116 0.000 2.840 230 T HA 0.503 4.854 4.350 0.001 0.000 0.317 230 T C -0.630 173.974 174.700 -0.159 0.000 1.401 230 T CA -0.723 61.339 62.100 -0.064 0.000 1.028 230 T CB 2.447 71.341 68.868 0.044 0.000 1.317 230 T HN 0.259 nan 8.240 nan 0.000 0.495 231 C N 2.184 121.345 119.300 -0.232 0.000 2.379 231 C HA 0.797 5.258 4.460 0.001 0.000 0.323 231 C C -0.520 174.310 174.990 -0.267 0.000 1.262 231 C CA -0.838 58.019 59.018 -0.268 0.000 1.581 231 C CB -0.972 26.474 27.740 -0.491 0.000 2.221 231 C HN 0.875 nan 8.230 nan 0.000 0.497 232 I N 7.334 127.754 120.570 -0.250 0.000 2.405 232 I HA 0.285 4.456 4.170 0.001 0.000 0.280 232 I C -0.652 175.006 176.117 -0.764 0.000 1.027 232 I CA -0.353 60.580 61.300 -0.612 0.000 1.161 232 I CB 0.985 38.394 38.000 -0.985 0.000 1.300 232 I HN 0.520 nan 8.210 nan 0.000 0.463 233 I N 5.657 125.927 120.570 -0.500 0.000 2.406 233 I HA 0.012 4.183 4.170 0.001 0.000 0.293 233 I C -0.566 175.468 176.117 -0.139 0.000 1.101 233 I CA -0.004 61.197 61.300 -0.165 0.000 1.334 233 I CB -0.474 37.569 38.000 0.072 0.000 1.421 233 I HN 0.345 nan 8.210 nan 0.000 0.513 234 W N 5.911 127.300 121.300 0.148 0.000 2.422 234 W HA 0.426 5.087 4.660 0.001 0.000 0.349 234 W C 0.393 177.148 176.519 0.393 0.000 1.062 234 W CA -0.832 56.632 57.345 0.198 0.000 1.497 234 W CB -0.053 29.402 29.460 -0.008 0.000 1.407 234 W HN 0.449 nan 8.180 nan 0.000 0.393 235 T N 0.640 115.413 114.554 0.365 0.000 2.744 235 T HA 0.392 4.743 4.350 0.001 0.000 0.291 235 T C -0.389 174.314 174.700 0.005 0.000 0.957 235 T CA -0.848 61.292 62.100 0.067 0.000 1.002 235 T CB 1.910 70.651 68.868 -0.212 0.000 0.919 235 T HN 0.455 nan 8.240 nan 0.000 0.468 236 Q N 1.986 121.628 119.800 -0.263 0.000 2.413 236 Q HA 0.294 4.635 4.340 0.001 0.000 0.276 236 Q C -0.839 174.929 176.000 -0.386 0.000 1.099 236 Q CA -0.725 54.737 55.803 -0.568 0.000 0.814 236 Q CB 2.149 29.915 28.738 -1.621 0.000 1.379 236 Q HN 0.736 nan 8.270 nan 0.000 0.436 237 D N 0.997 121.224 120.400 -0.287 0.000 2.525 237 D HA 0.073 4.713 4.640 0.001 0.000 0.248 237 D C 0.186 176.408 176.300 -0.130 0.000 1.000 237 D CA 0.515 54.419 54.000 -0.160 0.000 0.923 237 D CB 0.557 41.294 40.800 -0.105 0.000 1.101 237 D HN 0.621 nan 8.370 nan 0.000 0.493 238 N N 0.219 118.827 118.700 -0.154 0.000 2.972 238 N HA 0.003 4.744 4.740 0.001 0.000 0.262 238 N C 0.633 176.078 175.510 -0.109 0.000 1.478 238 N CA -0.420 52.571 53.050 -0.098 0.000 0.841 238 N CB 2.172 40.624 38.487 -0.058 0.000 1.512 238 N HN -0.318 nan 8.380 nan 0.000 0.548 239 E N 0.608 120.776 120.200 -0.052 0.000 2.045 239 E HA -0.338 4.013 4.350 0.001 0.000 0.212 239 E C 1.648 178.220 176.600 -0.047 0.000 1.039 239 E CA 2.703 59.084 56.400 -0.030 0.000 0.860 239 E CB -0.361 29.335 29.700 -0.007 0.000 0.776 239 E HN 0.668 nan 8.360 nan 0.000 0.467 240 Q N 0.205 119.980 119.800 -0.042 0.000 1.900 240 Q HA -0.091 4.250 4.340 0.001 0.000 0.219 240 Q C 0.673 176.634 176.000 -0.066 0.000 1.012 240 Q CA 1.755 57.534 55.803 -0.040 0.000 0.876 240 Q CB -1.271 27.447 28.738 -0.033 0.000 0.952 240 Q HN 0.360 nan 8.270 nan 0.000 0.419 241 G N 2.339 111.086 108.800 -0.089 0.000 2.812 241 G HA2 -0.100 3.860 3.960 0.001 0.000 0.276 241 G HA3 -0.100 3.860 3.960 0.001 0.000 0.276 241 G C -2.274 172.526 174.900 -0.167 0.000 0.430 241 G CA -0.040 44.985 45.100 -0.125 0.000 1.143 241 G HN 0.508 nan 8.290 nan 0.000 0.215 242 P HA 0.303 nan 4.420 nan 0.000 0.285 242 P C -0.697 176.587 177.300 -0.028 0.000 1.269 242 P CA -1.006 62.083 63.100 -0.018 0.000 0.844 242 P CB 0.976 32.706 31.700 0.051 0.000 1.094 243 W N 1.334 122.673 121.300 0.065 0.000 2.287 243 W HA 0.302 4.963 4.660 0.001 0.000 0.313 243 W C 0.709 177.320 176.519 0.153 0.000 1.267 243 W CA -0.141 57.277 57.345 0.122 0.000 1.201 243 W CB 0.399 29.960 29.460 0.169 0.000 1.196 243 W HN 0.083 nan 8.180 nan 0.000 0.536 244 K N 3.751 124.335 120.400 0.307 0.000 2.267 244 K HA 0.128 4.448 4.320 0.001 0.000 0.282 244 K C 0.239 176.907 176.600 0.113 0.000 1.078 244 K CA -0.770 55.619 56.287 0.169 0.000 0.903 244 K CB 0.840 33.386 32.500 0.076 0.000 1.111 244 K HN 0.325 nan 8.250 nan 0.000 0.475 245 K N 2.239 122.660 120.400 0.035 0.000 2.436 245 K HA 0.046 4.367 4.320 0.001 0.000 0.275 245 K C -0.897 175.563 176.600 -0.233 0.000 0.999 245 K CA 0.505 56.616 56.287 -0.294 0.000 0.980 245 K CB 0.528 32.881 32.500 -0.244 0.000 0.919 245 K HN 0.455 nan 8.250 nan 0.000 0.484 246 T N 4.642 118.985 114.554 -0.352 0.000 3.293 246 T HA 0.195 4.545 4.350 0.001 0.000 0.320 246 T C -0.613 173.954 174.700 -0.221 0.000 0.995 246 T CA -0.718 61.284 62.100 -0.163 0.000 1.041 246 T CB 0.642 69.521 68.868 0.017 0.000 1.058 246 T HN 0.490 nan 8.240 nan 0.000 0.453 247 L N 3.900 125.031 121.223 -0.153 0.000 2.361 247 L HA 0.199 4.540 4.340 0.001 0.000 0.278 247 L C 1.340 178.125 176.870 -0.141 0.000 1.113 247 L CA -0.401 54.344 54.840 -0.158 0.000 0.849 247 L CB 0.793 42.794 42.059 -0.098 0.000 1.155 247 L HN 0.626 nan 8.230 nan 0.000 0.452 248 L N 4.345 125.405 121.223 -0.272 0.000 2.447 248 L HA -0.077 4.263 4.340 0.001 0.000 0.225 248 L C 0.634 177.373 176.870 -0.219 0.000 1.148 248 L CA 1.584 56.169 54.840 -0.425 0.000 0.808 248 L CB -0.466 41.191 42.059 -0.671 0.000 0.928 248 L HN 0.596 nan 8.230 nan 0.000 0.448 249 K N -0.970 119.368 120.400 -0.103 0.000 2.712 249 K HA 0.043 4.364 4.320 0.001 0.000 0.274 249 K C -0.598 175.970 176.600 -0.054 0.000 1.025 249 K CA -0.410 55.839 56.287 -0.064 0.000 0.904 249 K CB 0.601 33.012 32.500 -0.149 0.000 1.392 249 K HN -0.054 nan 8.250 nan 0.000 0.392 250 E N 2.259 122.436 120.200 -0.039 0.000 2.301 250 E HA 0.006 4.357 4.350 0.001 0.000 0.195 250 E C -0.785 175.785 176.600 -0.049 0.000 1.171 250 E CA 0.383 56.761 56.400 -0.036 0.000 1.142 250 E CB 0.357 30.045 29.700 -0.020 0.000 1.218 250 E HN 0.306 nan 8.360 nan 0.000 0.448 251 E N 0.036 120.188 120.200 -0.080 0.000 2.450 251 E HA 0.349 4.700 4.350 0.001 0.000 0.272 251 E C -0.665 175.880 176.600 -0.091 0.000 0.967 251 E CA -0.864 55.478 56.400 -0.096 0.000 0.818 251 E CB 1.169 30.786 29.700 -0.139 0.000 1.401 251 E HN -0.179 nan 8.360 nan 0.000 0.450 252 K N 0.776 121.131 120.400 -0.075 0.000 2.182 252 K HA 0.433 4.753 4.320 0.001 0.000 0.262 252 K C -0.846 175.746 176.600 -0.014 0.000 0.957 252 K CA -0.545 55.751 56.287 0.015 0.000 0.842 252 K CB 0.809 33.319 32.500 0.017 0.000 1.099 252 K HN 0.348 nan 8.250 nan 0.000 0.438 253 F N 4.282 124.212 119.950 -0.033 0.000 2.445 253 F HA 0.136 4.664 4.527 0.001 0.000 0.359 253 F C -0.841 174.954 175.800 -0.008 0.000 1.101 253 F CA -1.874 56.124 58.000 -0.003 0.000 1.177 253 F CB 0.342 39.342 39.000 -0.001 0.000 1.110 253 F HN 0.415 nan 8.300 nan 0.000 0.522 254 P HA -0.265 nan 4.420 nan 0.000 0.224 254 P C 0.072 177.414 177.300 0.070 0.000 1.154 254 P CA 1.650 64.795 63.100 0.075 0.000 0.868 254 P CB 0.425 32.162 31.700 0.062 0.000 0.782 255 D N -2.351 118.108 120.400 0.098 0.000 2.727 255 D HA 0.279 4.920 4.640 0.001 0.000 0.264 255 D C 0.558 176.877 176.300 0.031 0.000 1.101 255 D CA -0.850 53.190 54.000 0.067 0.000 1.122 255 D CB 2.253 43.109 40.800 0.094 0.000 1.390 255 D HN -0.325 nan 8.370 nan 0.000 0.606 256 V N 0.194 120.110 119.914 0.004 0.000 3.960 256 V HA 0.205 4.325 4.120 0.001 0.000 0.274 256 V C 0.393 176.388 176.094 -0.166 0.000 0.973 256 V CA 0.084 62.294 62.300 -0.151 0.000 0.981 256 V CB 0.093 31.756 31.823 -0.268 0.000 1.222 256 V HN 0.340 nan 8.190 nan 0.000 0.437 257 L N -1.314 119.680 121.223 -0.382 0.000 2.528 257 L HA 0.252 4.593 4.340 0.001 0.000 0.267 257 L C -0.674 175.922 176.870 -0.456 0.000 0.961 257 L CA -0.228 54.423 54.840 -0.316 0.000 0.866 257 L CB 2.194 44.020 42.059 -0.388 0.000 1.248 257 L HN 0.725 nan 8.230 nan 0.000 0.404 258 W N 1.551 122.756 121.300 -0.158 0.000 2.728 258 W HA 0.254 4.915 4.660 0.001 0.000 0.270 258 W C 0.867 177.302 176.519 -0.140 0.000 1.150 258 W CA 0.009 57.267 57.345 -0.144 0.000 1.518 258 W CB 0.471 29.863 29.460 -0.113 0.000 1.069 258 W HN 0.200 nan 8.180 nan 0.000 0.590 259 R N 0.253 120.806 120.500 0.088 0.000 2.807 259 R HA 0.742 5.082 4.340 0.001 0.000 0.276 259 R C -1.063 175.190 176.300 -0.079 0.000 0.979 259 R CA -0.873 55.230 56.100 0.005 0.000 0.928 259 R CB 1.511 31.839 30.300 0.047 0.000 1.191 259 R HN -0.135 nan 8.270 nan 0.000 0.471 260 A N 0.744 123.489 122.820 -0.126 0.000 2.375 260 A HA 0.598 4.919 4.320 0.001 0.000 0.295 260 A C -0.929 176.511 177.584 -0.240 0.000 1.066 260 A CA -0.451 51.443 52.037 -0.239 0.000 0.722 260 A CB 1.693 20.491 19.000 -0.337 0.000 1.206 260 A HN 0.481 nan 8.150 nan 0.000 0.435 261 S N 1.244 116.814 115.700 -0.218 0.000 2.536 261 S HA 0.689 5.160 4.470 0.001 0.000 0.287 261 S C -1.466 173.131 174.600 -0.005 0.000 1.101 261 S CA -0.358 57.788 58.200 -0.089 0.000 0.950 261 S CB 0.726 63.957 63.200 0.052 0.000 1.056 261 S HN 0.616 nan 8.310 nan 0.000 0.481 262 W N 3.157 124.565 121.300 0.179 0.000 2.433 262 W HA 0.394 5.055 4.660 0.001 0.000 0.315 262 W C 0.682 177.300 176.519 0.164 0.000 1.087 262 W CA -0.972 56.486 57.345 0.189 0.000 1.205 262 W CB 1.333 30.929 29.460 0.228 0.000 1.288 262 W HN 0.744 nan 8.180 nan 0.000 0.504 263 S N 2.780 118.763 115.700 0.471 0.000 2.585 263 S HA 0.127 4.597 4.470 0.001 0.000 0.273 263 S C 0.950 175.680 174.600 0.217 0.000 1.339 263 S CA -0.660 57.707 58.200 0.279 0.000 1.028 263 S CB 1.137 64.473 63.200 0.227 0.000 0.906 263 S HN 0.618 nan 8.310 nan 0.000 0.528 264 L N 0.900 122.223 121.223 0.166 0.000 1.963 264 L HA -0.099 4.242 4.340 0.001 0.000 0.220 264 L C 1.606 178.534 176.870 0.097 0.000 1.076 264 L CA 1.746 56.668 54.840 0.136 0.000 0.772 264 L CB -0.489 41.636 42.059 0.111 0.000 0.892 264 L HN 0.838 nan 8.230 nan 0.000 0.435 265 S N -2.619 113.126 115.700 0.075 0.000 2.632 265 S HA 0.556 5.026 4.470 0.001 0.000 0.289 265 S C 0.291 174.914 174.600 0.037 0.000 1.115 265 S CA -0.084 58.141 58.200 0.042 0.000 0.889 265 S CB 1.832 65.053 63.200 0.035 0.000 1.116 265 S HN 0.580 nan 8.310 nan 0.000 0.486 266 G N 2.411 111.215 108.800 0.007 0.000 2.195 266 G HA2 -0.275 3.685 3.960 0.001 0.000 0.246 266 G HA3 -0.275 3.685 3.960 0.001 0.000 0.246 266 G C 0.194 175.090 174.900 -0.007 0.000 0.984 266 G CA 0.389 45.492 45.100 0.005 0.000 0.633 266 G HN 1.502 nan 8.290 nan 0.000 0.525 267 N N -0.890 117.795 118.700 -0.026 0.000 2.664 267 N HA -0.056 4.685 4.740 0.001 0.000 0.296 267 N C -0.068 175.494 175.510 0.087 0.000 1.153 267 N CA 1.091 54.092 53.050 -0.083 0.000 0.765 267 N CB -0.498 37.793 38.487 -0.326 0.000 0.962 267 N HN 0.990 nan 8.380 nan 0.000 0.564 268 V N 2.589 122.664 119.914 0.270 0.000 2.715 268 V HA 0.522 4.642 4.120 0.001 0.000 0.310 268 V C 0.216 176.695 176.094 0.642 0.000 1.054 268 V CA -0.998 61.547 62.300 0.408 0.000 0.928 268 V CB 1.771 33.757 31.823 0.273 0.000 1.007 268 V HN 0.397 nan 8.190 nan 0.000 0.437 269 L N 3.862 125.496 121.223 0.684 0.000 2.276 269 L HA 0.741 5.082 4.340 0.001 0.000 0.286 269 L C 0.370 177.430 176.870 0.317 0.000 1.061 269 L CA 0.064 55.209 54.840 0.508 0.000 0.807 269 L CB 0.877 43.176 42.059 0.399 0.000 1.177 269 L HN 0.787 nan 8.230 nan 0.000 0.429 270 A N 5.963 128.872 122.820 0.148 0.000 2.280 270 A HA 0.573 4.893 4.320 0.001 0.000 0.320 270 A C -0.940 176.665 177.584 0.036 0.000 1.366 270 A CA -0.400 51.704 52.037 0.112 0.000 0.938 270 A CB 0.086 19.143 19.000 0.094 0.000 1.157 270 A HN 0.588 nan 8.150 nan 0.000 0.536 271 L N 3.074 124.363 121.223 0.110 0.000 2.335 271 L HA 0.330 4.671 4.340 0.001 0.000 0.268 271 L C 0.124 177.016 176.870 0.036 0.000 1.037 271 L CA 0.208 55.061 54.840 0.022 0.000 0.895 271 L CB 0.976 43.036 42.059 0.002 0.000 1.266 271 L HN 0.532 nan 8.230 nan 0.000 0.439 272 S N 2.650 118.360 115.700 0.017 0.000 2.429 272 S HA 0.354 4.824 4.470 0.001 0.000 0.292 272 S C 1.127 175.766 174.600 0.064 0.000 1.183 272 S CA 0.020 58.248 58.200 0.048 0.000 1.088 272 S CB 0.501 63.733 63.200 0.053 0.000 1.018 272 S HN 0.793 nan 8.310 nan 0.000 0.511 273 G N 2.660 111.503 108.800 0.073 0.000 2.519 273 G HA2 0.394 4.354 3.960 0.001 0.000 0.161 273 G HA3 0.394 4.354 3.960 0.001 0.000 0.161 273 G C 0.854 175.895 174.900 0.235 0.000 1.671 273 G CA 0.221 45.376 45.100 0.091 0.000 1.028 273 G HN 0.841 nan 8.290 nan 0.000 0.486 274 G N -1.329 107.596 108.800 0.209 0.000 2.937 274 G HA2 0.050 4.011 3.960 0.001 0.000 0.162 274 G HA3 0.050 4.011 3.960 0.001 0.000 0.162 274 G C 0.811 175.790 174.900 0.131 0.000 1.352 274 G CA 1.123 46.385 45.100 0.269 0.000 0.843 274 G HN 0.590 nan 8.290 nan 0.000 0.965 275 D N 0.826 121.295 120.400 0.114 0.000 2.352 275 D HA 0.022 4.663 4.640 0.001 0.000 0.232 275 D C 0.979 177.314 176.300 0.058 0.000 1.055 275 D CA 0.371 54.421 54.000 0.083 0.000 0.891 275 D CB -0.165 40.693 40.800 0.097 0.000 0.897 275 D HN 0.229 nan 8.370 nan 0.000 0.529 276 N N -0.554 118.176 118.700 0.051 0.000 2.925 276 N HA -0.222 4.518 4.740 0.001 0.000 0.244 276 N C -0.687 174.842 175.510 0.032 0.000 1.000 276 N CA 1.141 54.205 53.050 0.022 0.000 0.895 276 N CB -1.002 37.488 38.487 0.005 0.000 1.119 276 N HN 0.300 nan 8.380 nan 0.000 0.569 277 K N -0.008 120.427 120.400 0.058 0.000 2.270 277 K HA 0.673 4.993 4.320 0.001 0.000 0.255 277 K C -1.128 175.518 176.600 0.075 0.000 0.936 277 K CA -0.724 55.599 56.287 0.061 0.000 0.809 277 K CB 1.752 34.297 32.500 0.075 0.000 1.131 277 K HN -0.035 nan 8.250 nan 0.000 0.427 278 V N 4.310 124.258 119.914 0.057 0.000 2.394 278 V HA 0.475 4.595 4.120 0.001 0.000 0.282 278 V C -0.426 175.704 176.094 0.060 0.000 1.031 278 V CA -0.396 61.942 62.300 0.063 0.000 0.881 278 V CB 1.405 33.253 31.823 0.042 0.000 0.982 278 V HN 1.011 nan 8.190 nan 0.000 0.451 279 T N 3.959 118.578 114.554 0.107 0.000 2.863 279 T HA 0.789 5.140 4.350 0.001 0.000 0.285 279 T C -0.811 173.868 174.700 -0.035 0.000 1.009 279 T CA -0.726 61.389 62.100 0.026 0.000 0.989 279 T CB 1.479 70.472 68.868 0.209 0.000 1.004 279 T HN 0.291 nan 8.240 nan 0.000 0.455 280 L N 2.230 123.271 121.223 -0.303 0.000 2.317 280 L HA 0.747 5.087 4.340 0.001 0.000 0.281 280 L C -1.082 175.540 176.870 -0.413 0.000 1.024 280 L CA -0.846 53.897 54.840 -0.161 0.000 0.810 280 L CB 1.303 43.325 42.059 -0.061 0.000 1.240 280 L HN 0.703 nan 8.230 nan 0.000 0.427 281 W N 2.228 123.659 121.300 0.219 0.000 3.033 281 W HA 0.649 5.309 4.660 0.001 0.000 0.336 281 W C -0.797 176.007 176.519 0.475 0.000 1.173 281 W CA -0.776 56.769 57.345 0.333 0.000 1.185 281 W CB 1.576 31.229 29.460 0.322 0.000 1.425 281 W HN 0.278 nan 8.180 nan 0.000 0.536 282 K N 0.103 120.917 120.400 0.690 0.000 2.477 282 K HA 0.570 4.891 4.320 0.001 0.000 0.255 282 K C -1.162 175.531 176.600 0.156 0.000 0.952 282 K CA -1.044 55.491 56.287 0.413 0.000 0.826 282 K CB 2.736 35.355 32.500 0.198 0.000 1.331 282 K HN 0.506 nan 8.250 nan 0.000 0.437 283 E N 3.208 123.217 120.200 -0.318 0.000 1.993 283 E HA 0.028 4.378 4.350 0.001 0.000 0.271 283 E C -0.378 176.051 176.600 -0.286 0.000 1.008 283 E CA -0.750 55.248 56.400 -0.669 0.000 0.814 283 E CB 0.381 29.469 29.700 -1.019 0.000 1.098 283 E HN 0.644 nan 8.360 nan 0.000 0.407 284 N N 4.057 122.662 118.700 -0.159 0.000 2.267 284 N HA -0.145 4.595 4.740 0.001 0.000 0.226 284 N C 1.220 176.678 175.510 -0.086 0.000 1.314 284 N CA 0.027 53.031 53.050 -0.076 0.000 0.887 284 N CB 0.520 38.995 38.487 -0.020 0.000 1.120 284 N HN 0.562 nan 8.380 nan 0.000 0.440 285 L N -0.519 120.675 121.223 -0.048 0.000 2.085 285 L HA -0.303 4.038 4.340 0.001 0.000 0.218 285 L C 2.397 179.244 176.870 -0.037 0.000 1.080 285 L CA 1.967 56.784 54.840 -0.038 0.000 0.776 285 L CB -0.519 41.529 42.059 -0.020 0.000 0.891 285 L HN 0.664 nan 8.230 nan 0.000 0.437 286 E N -0.410 119.769 120.200 -0.035 0.000 2.001 286 E HA -0.159 4.191 4.350 0.001 0.000 0.195 286 E C 1.618 178.193 176.600 -0.042 0.000 1.002 286 E CA 1.545 57.928 56.400 -0.027 0.000 0.819 286 E CB -0.358 29.333 29.700 -0.014 0.000 0.769 286 E HN 0.493 nan 8.360 nan 0.000 0.454 287 G N 0.548 109.301 108.800 -0.079 0.000 4.199 287 G HA2 -0.032 3.928 3.960 0.001 0.000 0.220 287 G HA3 -0.032 3.928 3.960 0.001 0.000 0.220 287 G C 0.123 174.913 174.900 -0.183 0.000 0.841 287 G CA -0.245 44.786 45.100 -0.114 0.000 0.973 287 G HN 0.108 nan 8.290 nan 0.000 0.743 288 K N -0.756 119.552 120.400 -0.153 0.000 2.760 288 K HA 0.766 5.086 4.320 0.001 0.000 0.285 288 K C -0.613 175.820 176.600 -0.279 0.000 1.016 288 K CA -0.476 55.772 56.287 -0.065 0.000 1.087 288 K CB 0.676 33.217 32.500 0.069 0.000 1.427 288 K HN 0.163 nan 8.250 nan 0.000 0.524 289 W N 0.369 121.758 121.300 0.149 0.000 2.950 289 W HA 0.375 5.036 4.660 0.001 0.000 0.340 289 W C -0.854 175.851 176.519 0.310 0.000 1.139 289 W CA -0.459 57.029 57.345 0.239 0.000 1.188 289 W CB 1.413 31.019 29.460 0.243 0.000 1.426 289 W HN 0.523 nan 8.180 nan 0.000 0.531 290 E N 0.710 121.265 120.200 0.591 0.000 2.433 290 E HA 0.578 4.928 4.350 0.001 0.000 0.278 290 E C -2.789 173.985 176.600 0.291 0.000 0.976 290 E CA -2.207 54.438 56.400 0.408 0.000 0.793 290 E CB 2.094 31.919 29.700 0.208 0.000 1.311 290 E HN -0.088 nan 8.360 nan 0.000 0.460 291 P HA 0.253 nan 4.420 nan 0.000 0.310 291 P C -0.845 176.399 177.300 -0.093 0.000 1.309 291 P CA 0.128 63.078 63.100 -0.250 0.000 0.753 291 P CB 0.243 31.793 31.700 -0.249 0.000 1.491 292 A N 0.000 122.750 122.820 -0.117 0.000 2.254 292 A HA 0.000 4.321 4.320 0.001 0.000 0.244 292 A CA 0.000 52.011 52.037 -0.044 0.000 0.836 292 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 292 A HN 0.000 nan 8.150 nan 0.000 0.486