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 3mzl_1_E DATA FIRST_RESID 2 DATA SEQUENCE VVIANAHNEL IHDAVLDYYG KRLATCSSDK TIKIFEVEGE THKLIDTLTG DATA SEQUENCE HEGPVWRVDW AHPKFGTILA SCSYDGKVLI WKEENGRWSQ IAVHAVHSAS DATA SEQUENCE VNSVQWAPHE YGPLLLVASS DGKVSVVEFK ENGTTSPIII DAHAIGVNSA DATA SEQUENCE SWAPATXXXX XXXXXXXXSR KFVTGGADNL VKIWKYNSDA QTYVLESTLE DATA SEQUENCE GHSDWVRDVA WSPTVLLRSY LASVSQDRTC 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 0.000 176.081 176.094 -0.022 0.000 1.182 2 V CA 0.000 62.299 62.300 -0.002 0.000 1.235 2 V CB 0.000 31.825 31.823 0.003 0.000 1.184 3 V N 5.804 125.702 119.914 -0.028 0.000 2.588 3 V HA 0.573 4.693 4.120 0.000 0.000 0.304 3 V C -0.424 175.593 176.094 -0.129 0.000 1.042 3 V CA -0.447 61.811 62.300 -0.070 0.000 0.877 3 V CB 2.324 34.117 31.823 -0.049 0.000 0.996 3 V HN 0.733 nan 8.190 nan 0.000 0.425 4 I N 4.638 125.040 120.570 -0.279 0.000 2.325 4 I HA 0.443 4.613 4.170 0.000 0.000 0.285 4 I C 0.953 176.833 176.117 -0.395 0.000 1.128 4 I CA 0.211 61.157 61.300 -0.590 0.000 1.261 4 I CB 0.791 38.214 38.000 -0.960 0.000 1.529 4 I HN 0.644 nan 8.210 nan 0.000 0.557 5 A N 3.518 126.218 122.820 -0.200 0.000 2.498 5 A HA 0.206 4.526 4.320 0.000 0.000 0.239 5 A C 0.830 178.350 177.584 -0.108 0.000 1.068 5 A CA -0.013 51.955 52.037 -0.116 0.000 0.766 5 A CB -0.078 18.891 19.000 -0.052 0.000 1.003 5 A HN 0.742 nan 8.150 nan 0.000 0.497 6 N N -0.182 118.470 118.700 -0.080 0.000 2.586 6 N HA -0.216 4.524 4.740 0.000 0.000 0.282 6 N C 0.786 176.253 175.510 -0.073 0.000 1.171 6 N CA 0.675 53.693 53.050 -0.054 0.000 0.733 6 N CB -0.644 37.828 38.487 -0.025 0.000 0.910 6 N HN 0.942 nan 8.380 nan 0.000 0.548 7 A N 1.887 124.652 122.820 -0.091 0.000 1.920 7 A HA 0.063 4.383 4.320 0.000 0.000 0.209 7 A C 0.624 178.115 177.584 -0.155 0.000 1.229 7 A CA 0.796 52.781 52.037 -0.086 0.000 0.671 7 A CB 0.248 19.176 19.000 -0.120 0.000 0.886 7 A HN 0.614 nan 8.150 nan 0.000 0.461 8 H N -0.702 118.369 119.070 0.001 0.000 2.569 8 H HA 0.292 4.848 4.556 0.000 0.000 0.357 8 H C -0.177 175.128 175.328 -0.039 0.000 1.153 8 H CA -0.685 55.351 56.048 -0.020 0.000 1.193 8 H CB 1.430 31.163 29.762 -0.048 0.000 1.602 8 H HN 0.279 nan 8.280 nan 0.000 0.523 9 N N 0.904 119.651 118.700 0.078 0.000 2.463 9 N HA -0.034 4.706 4.740 0.000 0.000 0.181 9 N C 0.087 175.602 175.510 0.008 0.000 1.078 9 N CA 0.511 53.577 53.050 0.026 0.000 0.902 9 N CB 0.922 39.416 38.487 0.010 0.000 0.970 9 N HN 0.612 nan 8.380 nan 0.000 0.451 10 E N 0.542 120.748 120.200 0.010 0.000 2.232 10 E HA 0.168 4.518 4.350 0.000 0.000 0.264 10 E C -0.204 176.329 176.600 -0.112 0.000 0.973 10 E CA -1.076 55.290 56.400 -0.057 0.000 0.849 10 E CB 1.894 31.545 29.700 -0.082 0.000 1.198 10 E HN -0.079 nan 8.360 nan 0.000 0.407 11 L N 1.634 122.752 121.223 -0.174 0.000 2.578 11 L HA 0.030 4.370 4.340 0.000 0.000 0.279 11 L C -0.399 176.202 176.870 -0.448 0.000 1.227 11 L CA 0.706 55.390 54.840 -0.259 0.000 0.900 11 L CB -0.061 41.844 42.059 -0.258 0.000 1.144 11 L HN 0.377 nan 8.230 nan 0.000 0.496 12 I N 6.199 126.565 120.570 -0.340 0.000 2.395 12 I HA 0.123 4.293 4.170 0.000 0.000 0.289 12 I C 0.711 176.633 176.117 -0.326 0.000 1.023 12 I CA -0.460 60.640 61.300 -0.333 0.000 1.350 12 I CB 0.772 38.695 38.000 -0.128 0.000 1.409 12 I HN 0.695 nan 8.210 nan 0.000 0.507 13 H N 2.836 121.851 119.070 -0.091 0.000 2.582 13 H HA 0.260 4.816 4.556 0.000 0.000 0.269 13 H C -0.367 174.970 175.328 0.015 0.000 0.962 13 H CA 0.353 56.393 56.048 -0.014 0.000 1.230 13 H CB 0.599 30.392 29.762 0.053 0.000 1.445 13 H HN 0.551 nan 8.280 nan 0.000 0.528 14 D N -0.868 119.595 120.400 0.105 0.000 2.654 14 D HA 0.534 5.174 4.640 0.000 0.000 0.231 14 D C -1.404 174.950 176.300 0.090 0.000 1.239 14 D CA -0.506 53.555 54.000 0.103 0.000 0.790 14 D CB 2.057 42.931 40.800 0.124 0.000 1.480 14 D HN 0.120 nan 8.370 nan 0.000 0.442 15 A N 1.454 124.340 122.820 0.110 0.000 2.476 15 A HA 0.638 4.958 4.320 0.000 0.000 0.280 15 A C -1.660 176.026 177.584 0.171 0.000 1.081 15 A CA -0.490 51.626 52.037 0.130 0.000 0.753 15 A CB 1.081 20.134 19.000 0.088 0.000 1.248 15 A HN 0.306 nan 8.150 nan 0.000 0.424 16 V N 3.928 123.989 119.914 0.245 0.000 2.569 16 V HA 0.382 4.502 4.120 0.000 0.000 0.301 16 V C -0.110 176.259 176.094 0.458 0.000 1.044 16 V CA -0.392 62.102 62.300 0.324 0.000 0.874 16 V CB 1.613 33.648 31.823 0.354 0.000 1.002 16 V HN 0.868 nan 8.190 nan 0.000 0.424 17 L N 3.774 125.173 121.223 0.294 0.000 2.439 17 L HA 0.426 4.766 4.340 0.000 0.000 0.261 17 L C 0.621 177.461 176.870 -0.050 0.000 1.153 17 L CA -0.398 54.533 54.840 0.152 0.000 0.808 17 L CB 0.848 42.949 42.059 0.069 0.000 1.126 17 L HN 0.845 nan 8.230 nan 0.000 0.460 18 D N -0.308 119.772 120.400 -0.533 0.000 2.414 18 D HA -0.125 4.515 4.640 0.000 0.000 0.259 18 D C 0.864 177.000 176.300 -0.274 0.000 1.269 18 D CA -0.155 53.348 54.000 -0.828 0.000 1.028 18 D CB 0.136 40.180 40.800 -1.259 0.000 1.093 18 D HN 0.512 nan 8.370 nan 0.000 0.545 19 Y N -0.545 119.503 120.300 -0.419 0.000 2.365 19 Y HA -0.262 4.288 4.550 0.000 0.000 0.287 19 Y C 1.238 176.844 175.900 -0.490 0.000 1.162 19 Y CA 1.566 59.390 58.100 -0.460 0.000 1.260 19 Y CB -0.259 37.781 38.460 -0.701 0.000 0.976 19 Y HN 0.400 nan 8.280 nan 0.000 0.548 20 Y N -1.346 118.836 120.300 -0.198 0.000 2.503 20 Y HA 0.304 4.854 4.550 0.000 0.000 0.277 20 Y C 1.945 177.745 175.900 -0.167 0.000 1.102 20 Y CA 0.299 58.267 58.100 -0.220 0.000 1.261 20 Y CB 0.095 38.473 38.460 -0.136 0.000 1.096 20 Y HN 0.017 nan 8.280 nan 0.000 0.546 21 G N 0.746 109.537 108.800 -0.015 0.000 2.165 21 G HA2 -0.269 3.691 3.960 0.000 0.000 0.226 21 G HA3 -0.269 3.691 3.960 0.000 0.000 0.226 21 G C 0.578 175.482 174.900 0.007 0.000 1.035 21 G CA 0.672 45.763 45.100 -0.014 0.000 0.744 21 G HN 0.400 nan 8.290 nan 0.000 0.501 22 K N -0.879 119.522 120.400 0.001 0.000 2.448 22 K HA 0.292 4.612 4.320 0.000 0.000 0.220 22 K C 1.365 177.974 176.600 0.014 0.000 1.259 22 K CA -0.428 55.864 56.287 0.008 0.000 0.810 22 K CB 0.439 32.936 32.500 -0.005 0.000 1.540 22 K HN 0.190 nan 8.250 nan 0.000 0.434 23 R N 1.619 122.095 120.500 -0.040 0.000 2.537 23 R HA 0.111 4.451 4.340 0.000 0.000 0.280 23 R C -1.203 175.133 176.300 0.060 0.000 1.058 23 R CA -0.058 56.039 56.100 -0.004 0.000 1.057 23 R CB 0.388 30.618 30.300 -0.116 0.000 0.973 23 R HN 0.113 nan 8.270 nan 0.000 0.438 24 L N 3.277 124.682 121.223 0.303 0.000 2.385 24 L HA 0.567 4.907 4.340 0.000 0.000 0.273 24 L C -1.425 175.765 176.870 0.535 0.000 0.990 24 L CA -0.225 54.867 54.840 0.421 0.000 0.821 24 L CB 1.949 44.198 42.059 0.317 0.000 1.279 24 L HN 0.701 nan 8.230 nan 0.000 0.412 25 A N 2.871 126.024 122.820 0.555 0.000 2.287 25 A HA 0.758 5.078 4.320 0.000 0.000 0.317 25 A C -0.299 177.393 177.584 0.181 0.000 1.220 25 A CA 0.006 52.190 52.037 0.245 0.000 0.835 25 A CB 0.680 19.646 19.000 -0.056 0.000 1.180 25 A HN 0.806 nan 8.150 nan 0.000 0.500 26 T N -0.723 113.931 114.554 0.167 0.000 2.863 26 T HA 0.665 5.015 4.350 0.000 0.000 0.285 26 T C -0.233 174.523 174.700 0.094 0.000 1.009 26 T CA -0.457 61.759 62.100 0.193 0.000 0.989 26 T CB 0.674 69.769 68.868 0.379 0.000 1.004 26 T HN 1.605 nan 8.240 nan 0.000 0.455 27 C N 1.569 120.833 119.300 -0.060 0.000 2.898 27 C HA 1.016 5.476 4.460 0.000 0.000 0.304 27 C C 0.016 174.790 174.990 -0.360 0.000 1.237 27 C CA -0.242 58.650 59.018 -0.211 0.000 1.529 27 C CB 0.913 28.592 27.740 -0.101 0.000 2.021 27 C HN 1.428 nan 8.230 nan 0.000 0.474 28 S N 0.751 116.178 115.700 -0.454 0.000 2.790 28 S HA 0.549 5.019 4.470 0.000 0.000 0.292 28 S C 0.293 174.743 174.600 -0.251 0.000 1.197 28 S CA 0.096 58.025 58.200 -0.451 0.000 0.851 28 S CB 0.868 63.631 63.200 -0.727 0.000 1.217 28 S HN 0.913 nan 8.310 nan 0.000 0.526 29 S N 1.047 116.600 115.700 -0.244 0.000 2.481 29 S HA -0.024 4.446 4.470 0.000 0.000 0.231 29 S C 0.972 175.497 174.600 -0.125 0.000 0.996 29 S CA 1.263 59.373 58.200 -0.149 0.000 0.942 29 S CB -0.806 62.333 63.200 -0.101 0.000 0.768 29 S HN 0.863 nan 8.310 nan 0.000 0.520 30 D N 1.120 121.454 120.400 -0.109 0.000 2.371 30 D HA -0.043 4.597 4.640 0.000 0.000 0.234 30 D C 0.393 176.669 176.300 -0.041 0.000 1.049 30 D CA 0.183 54.157 54.000 -0.045 0.000 0.907 30 D CB -0.625 40.188 40.800 0.022 0.000 0.891 30 D HN 0.272 nan 8.370 nan 0.000 0.531 31 K N -1.740 118.612 120.400 -0.080 0.000 3.446 31 K HA -0.171 4.149 4.320 0.000 0.000 0.312 31 K C -0.158 176.442 176.600 -0.000 0.000 1.329 31 K CA 1.291 57.551 56.287 -0.045 0.000 0.935 31 K CB -2.676 29.823 32.500 -0.001 0.000 1.281 31 K HN 0.576 nan 8.250 nan 0.000 0.457 32 T N -1.951 112.582 114.554 -0.035 0.000 2.924 32 T HA 0.764 5.114 4.350 0.000 0.000 0.291 32 T C 0.001 174.663 174.700 -0.063 0.000 1.045 32 T CA -1.203 60.876 62.100 -0.034 0.000 1.015 32 T CB 1.993 70.853 68.868 -0.014 0.000 1.103 32 T HN 0.077 nan 8.240 nan 0.000 0.496 33 I N 1.138 121.598 120.570 -0.185 0.000 2.525 33 I HA 0.538 4.708 4.170 0.000 0.000 0.301 33 I C 0.117 176.059 176.117 -0.291 0.000 0.992 33 I CA -0.936 60.214 61.300 -0.250 0.000 1.162 33 I CB 1.526 39.229 38.000 -0.496 0.000 1.332 33 I HN 0.715 nan 8.210 nan 0.000 0.458 34 K N 4.940 125.207 120.400 -0.222 0.000 2.371 34 K HA 0.630 4.950 4.320 0.000 0.000 0.251 34 K C -1.225 175.035 176.600 -0.567 0.000 0.934 34 K CA -0.781 55.234 56.287 -0.455 0.000 0.798 34 K CB 2.801 35.019 32.500 -0.470 0.000 1.204 34 K HN 0.344 nan 8.250 nan 0.000 0.427 35 I N 3.823 123.940 120.570 -0.755 0.000 2.355 35 I HA 0.366 4.536 4.170 0.000 0.000 0.288 35 I C -0.626 175.174 176.117 -0.527 0.000 0.999 35 I CA -0.521 60.474 61.300 -0.509 0.000 1.163 35 I CB 0.307 37.973 38.000 -0.556 0.000 1.316 35 I HN 0.473 nan 8.210 nan 0.000 0.454 36 F N 3.687 123.671 119.950 0.057 0.000 2.522 36 F HA 0.471 4.998 4.527 0.000 0.000 0.324 36 F C 0.833 176.698 175.800 0.109 0.000 1.077 36 F CA -0.760 57.287 58.000 0.077 0.000 0.944 36 F CB 1.707 40.741 39.000 0.057 0.000 1.175 36 F HN 0.312 nan 8.300 nan 0.000 0.468 37 E N 1.557 121.930 120.200 0.288 0.000 2.179 37 E HA 0.544 4.894 4.350 0.000 0.000 0.275 37 E C -1.266 175.440 176.600 0.177 0.000 0.945 37 E CA -0.538 55.974 56.400 0.188 0.000 0.792 37 E CB 2.556 32.334 29.700 0.131 0.000 1.125 37 E HN 0.297 nan 8.360 nan 0.000 0.397 38 V N 3.408 123.394 119.914 0.120 0.000 2.540 38 V HA 0.265 4.385 4.120 0.000 0.000 0.302 38 V C 0.471 176.597 176.094 0.053 0.000 1.035 38 V CA -0.577 61.779 62.300 0.094 0.000 0.873 38 V CB 1.918 33.787 31.823 0.077 0.000 0.992 38 V HN 0.634 nan 8.190 nan 0.000 0.428 39 E N 2.477 122.704 120.200 0.045 0.000 3.658 39 E HA 0.391 4.741 4.350 0.000 0.000 0.302 39 E C 1.295 177.906 176.600 0.019 0.000 0.845 39 E CA 0.590 57.004 56.400 0.023 0.000 1.239 39 E CB 0.312 30.021 29.700 0.014 0.000 2.708 39 E HN 0.676 nan 8.360 nan 0.000 0.533 40 G N 0.855 109.663 108.800 0.014 0.000 2.586 40 G HA2 -0.076 3.884 3.960 0.000 0.000 0.199 40 G HA3 -0.076 3.884 3.960 0.000 0.000 0.199 40 G C 0.376 175.287 174.900 0.017 0.000 1.614 40 G CA 0.048 45.155 45.100 0.011 0.000 0.921 40 G HN 0.185 nan 8.290 nan 0.000 0.428 41 E N 0.957 121.166 120.200 0.015 0.000 2.411 41 E HA 0.224 4.574 4.350 0.000 0.000 0.228 41 E C -0.400 176.217 176.600 0.029 0.000 1.169 41 E CA -0.152 56.261 56.400 0.022 0.000 1.421 41 E CB 0.320 30.028 29.700 0.013 0.000 1.333 41 E HN 0.379 nan 8.360 nan 0.000 0.434 42 T N -1.325 113.251 114.554 0.036 0.000 2.893 42 T HA 0.376 4.726 4.350 0.000 0.000 0.293 42 T C -0.556 174.189 174.700 0.075 0.000 1.027 42 T CA -0.989 61.117 62.100 0.010 0.000 0.988 42 T CB 1.784 70.645 68.868 -0.012 0.000 1.043 42 T HN 0.226 nan 8.240 nan 0.000 0.461 43 H N 0.832 119.907 119.070 0.009 0.000 2.806 43 H HA 0.640 5.196 4.556 0.000 0.000 0.367 43 H C -1.644 173.738 175.328 0.090 0.000 1.136 43 H CA -0.989 55.084 56.048 0.041 0.000 1.178 43 H CB 2.244 31.989 29.762 -0.028 0.000 1.718 43 H HN 0.788 nan 8.280 nan 0.000 0.540 44 K N 3.773 124.314 120.400 0.236 0.000 2.545 44 K HA 0.233 4.553 4.320 0.000 0.000 0.252 44 K C -1.117 175.641 176.600 0.263 0.000 0.948 44 K CA -0.918 55.473 56.287 0.173 0.000 0.827 44 K CB 1.858 34.410 32.500 0.086 0.000 1.128 44 K HN 0.477 nan 8.250 nan 0.000 0.429 45 L N 6.422 127.801 121.223 0.259 0.000 2.462 45 L HA 0.068 4.408 4.340 0.000 0.000 0.272 45 L C 0.566 177.400 176.870 -0.060 0.000 1.166 45 L CA 0.393 55.245 54.840 0.019 0.000 0.880 45 L CB 0.405 42.468 42.059 0.006 0.000 1.142 45 L HN 0.738 nan 8.230 nan 0.000 0.473 46 I N 2.284 122.768 120.570 -0.143 0.000 2.810 46 I HA 0.283 4.453 4.170 0.000 0.000 0.262 46 I C 0.308 176.373 176.117 -0.085 0.000 1.131 46 I CA 0.597 61.871 61.300 -0.042 0.000 1.453 46 I CB -0.609 37.435 38.000 0.073 0.000 1.161 46 I HN 0.605 nan 8.210 nan 0.000 0.444 47 D N -0.308 119.937 120.400 -0.258 0.000 2.663 47 D HA 0.234 4.874 4.640 0.000 0.000 0.233 47 D C -1.229 174.818 176.300 -0.421 0.000 1.240 47 D CA -0.051 53.784 54.000 -0.276 0.000 0.774 47 D CB 2.351 43.019 40.800 -0.219 0.000 1.443 47 D HN -0.210 nan 8.370 nan 0.000 0.441 48 T N 2.262 116.628 114.554 -0.315 0.000 2.758 48 T HA 0.510 4.860 4.350 0.000 0.000 0.285 48 T C -0.007 174.495 174.700 -0.329 0.000 0.981 48 T CA -0.452 61.454 62.100 -0.324 0.000 0.965 48 T CB 0.501 69.240 68.868 -0.216 0.000 0.927 48 T HN 0.127 nan 8.240 nan 0.000 0.448 49 L N 4.061 125.000 121.223 -0.474 0.000 2.257 49 L HA 0.507 4.847 4.340 0.000 0.000 0.290 49 L C 0.231 176.830 176.870 -0.451 0.000 1.044 49 L CA -0.591 53.866 54.840 -0.639 0.000 0.810 49 L CB 0.857 42.156 42.059 -1.267 0.000 1.193 49 L HN 0.588 nan 8.230 nan 0.000 0.425 50 T N 1.436 115.866 114.554 -0.207 0.000 2.848 50 T HA 0.657 5.007 4.350 0.000 0.000 0.285 50 T C 0.637 175.422 174.700 0.142 0.000 0.995 50 T CA -0.184 61.901 62.100 -0.025 0.000 0.970 50 T CB 2.011 70.871 68.868 -0.014 0.000 0.976 50 T HN 0.855 nan 8.240 nan 0.000 0.441 51 G N 0.980 109.870 108.800 0.150 0.000 4.276 51 G HA2 -0.007 3.953 3.960 0.000 0.000 0.178 51 G HA3 -0.007 3.953 3.960 0.000 0.000 0.178 51 G C -0.157 174.767 174.900 0.040 0.000 0.785 51 G CA -0.429 44.740 45.100 0.116 0.000 0.853 51 G HN 0.659 nan 8.290 nan 0.000 0.428 52 H N 1.210 120.369 119.070 0.150 0.000 2.764 52 H HA 0.307 4.863 4.556 0.000 0.000 0.341 52 H C 0.593 175.940 175.328 0.032 0.000 1.072 52 H CA 0.540 56.635 56.048 0.079 0.000 1.444 52 H CB 1.550 31.347 29.762 0.058 0.000 1.458 52 H HN 0.355 nan 8.280 nan 0.000 0.572 53 E N 1.495 121.794 120.200 0.165 0.000 2.479 53 E HA 0.180 4.530 4.350 0.000 0.000 0.193 53 E C 0.853 177.497 176.600 0.073 0.000 1.049 53 E CA -0.065 56.390 56.400 0.092 0.000 0.870 53 E CB 0.831 30.575 29.700 0.074 0.000 0.944 53 E HN 0.689 nan 8.360 nan 0.000 0.492 54 G N 0.928 109.762 108.800 0.057 0.000 2.725 54 G HA2 0.379 4.339 3.960 0.000 0.000 0.288 54 G HA3 0.379 4.339 3.960 0.000 0.000 0.288 54 G C -2.984 171.802 174.900 -0.190 0.000 1.399 54 G CA -1.724 43.375 45.100 -0.000 0.000 0.859 54 G HN -0.275 nan 8.290 nan 0.000 0.479 55 P HA 0.128 nan 4.420 nan 0.000 0.258 55 P C 0.117 176.829 177.300 -0.980 0.000 1.172 55 P CA -0.085 62.611 63.100 -0.675 0.000 0.762 55 P CB 0.633 31.710 31.700 -1.037 0.000 0.764 56 V N 5.194 124.734 119.914 -0.623 0.000 2.439 56 V HA 0.019 4.139 4.120 0.000 0.000 0.271 56 V C 0.955 176.776 176.094 -0.455 0.000 1.040 56 V CA 0.263 62.230 62.300 -0.554 0.000 1.002 56 V CB -0.007 31.639 31.823 -0.294 0.000 1.000 56 V HN 0.705 nan 8.190 nan 0.000 0.477 57 W N 3.510 124.715 121.300 -0.158 0.000 2.560 57 W HA 0.218 4.878 4.660 0.000 0.000 0.303 57 W C 1.228 177.714 176.519 -0.055 0.000 1.151 57 W CA -0.122 57.123 57.345 -0.166 0.000 1.426 57 W CB 0.149 29.501 29.460 -0.181 0.000 1.135 57 W HN 0.358 nan 8.180 nan 0.000 0.522 58 R N 0.084 120.691 120.500 0.179 0.000 2.795 58 R HA 0.540 4.880 4.340 0.000 0.000 0.275 58 R C -0.905 175.459 176.300 0.108 0.000 0.981 58 R CA -0.718 55.466 56.100 0.139 0.000 0.917 58 R CB 2.497 32.877 30.300 0.134 0.000 1.202 58 R HN -0.181 nan 8.270 nan 0.000 0.469 59 V N -1.939 118.042 119.914 0.112 0.000 3.130 59 V HA 0.723 4.843 4.120 0.000 0.000 0.310 59 V C -1.108 175.078 176.094 0.153 0.000 1.158 59 V CA -0.865 61.495 62.300 0.100 0.000 1.029 59 V CB 2.443 34.269 31.823 0.006 0.000 1.057 59 V HN 0.794 nan 8.190 nan 0.000 0.436 60 D N 0.004 120.520 120.400 0.193 0.000 2.717 60 D HA 0.513 5.153 4.640 0.000 0.000 0.223 60 D C -1.893 174.606 176.300 0.332 0.000 1.240 60 D CA -0.188 54.019 54.000 0.346 0.000 0.801 60 D CB 1.842 42.949 40.800 0.512 0.000 1.556 60 D HN 0.661 nan 8.370 nan 0.000 0.462 61 W N 2.471 123.959 121.300 0.313 0.000 2.351 61 W HA 0.666 5.326 4.660 0.000 0.000 0.311 61 W C 0.626 177.043 176.519 -0.170 0.000 1.168 61 W CA -0.663 56.756 57.345 0.122 0.000 1.200 61 W CB 1.274 30.808 29.460 0.123 0.000 1.221 61 W HN 0.441 nan 8.180 nan 0.000 0.519 62 A N 2.938 125.522 122.820 -0.393 0.000 2.346 62 A HA 0.091 4.411 4.320 0.000 0.000 0.252 62 A C -0.038 177.448 177.584 -0.163 0.000 1.089 62 A CA -0.380 51.180 52.037 -0.796 0.000 0.797 62 A CB 0.028 18.284 19.000 -1.240 0.000 1.047 62 A HN 0.691 nan 8.150 nan 0.000 0.494 63 H N 1.260 120.254 119.070 -0.128 0.000 2.929 63 H HA 0.095 4.651 4.556 0.000 0.000 0.317 63 H C -1.757 173.395 175.328 -0.292 0.000 1.031 63 H CA -1.202 54.697 56.048 -0.249 0.000 1.466 63 H CB 0.970 30.587 29.762 -0.241 0.000 1.482 63 H HN 0.235 nan 8.280 nan 0.000 0.561 64 P HA -0.165 nan 4.420 nan 0.000 0.223 64 P C 1.348 178.541 177.300 -0.178 0.000 1.144 64 P CA 1.459 64.388 63.100 -0.286 0.000 0.783 64 P CB 0.069 31.582 31.700 -0.311 0.000 0.771 65 K N -0.414 119.885 120.400 -0.168 0.000 2.097 65 K HA -0.128 4.192 4.320 0.000 0.000 0.206 65 K C 1.499 177.945 176.600 -0.257 0.000 1.049 65 K CA 1.466 57.612 56.287 -0.236 0.000 0.933 65 K CB -1.116 31.151 32.500 -0.387 0.000 0.717 65 K HN 0.142 nan 8.250 nan 0.000 0.442 66 F N 1.389 121.323 119.950 -0.027 0.000 2.661 66 F HA 0.153 4.680 4.527 0.000 0.000 0.298 66 F C 1.468 177.231 175.800 -0.063 0.000 1.137 66 F CA 0.500 58.470 58.000 -0.050 0.000 1.454 66 F CB 0.485 39.441 39.000 -0.073 0.000 1.103 66 F HN 0.457 nan 8.300 nan 0.000 0.577 67 G N -0.446 108.392 108.800 0.065 0.000 2.293 67 G HA2 -0.046 3.914 3.960 0.000 0.000 0.282 67 G HA3 -0.046 3.914 3.960 0.000 0.000 0.282 67 G C -0.923 173.977 174.900 0.001 0.000 1.299 67 G CA -0.876 44.232 45.100 0.014 0.000 1.018 67 G HN -0.197 nan 8.290 nan 0.000 0.478 68 T N 1.275 115.816 114.554 -0.021 0.000 3.029 68 T HA 0.599 4.949 4.350 0.000 0.000 0.346 68 T C -0.102 174.612 174.700 0.024 0.000 1.211 68 T CA 0.177 62.292 62.100 0.025 0.000 1.009 68 T CB -0.117 68.732 68.868 -0.032 0.000 1.084 68 T HN 0.527 nan 8.240 nan 0.000 0.536 69 I N 3.024 123.639 120.570 0.076 0.000 2.530 69 I HA 0.611 4.781 4.170 0.000 0.000 0.297 69 I C -0.597 175.592 176.117 0.120 0.000 1.011 69 I CA -0.954 60.371 61.300 0.042 0.000 1.107 69 I CB 1.992 39.905 38.000 -0.146 0.000 1.285 69 I HN 0.337 nan 8.210 nan 0.000 0.436 70 L N 5.100 126.456 121.223 0.222 0.000 2.385 70 L HA 0.898 5.238 4.340 0.000 0.000 0.273 70 L C -0.643 176.485 176.870 0.430 0.000 0.990 70 L CA -0.236 54.703 54.840 0.164 0.000 0.821 70 L CB 1.650 43.640 42.059 -0.114 0.000 1.279 70 L HN 0.732 nan 8.230 nan 0.000 0.412 71 A N 2.879 126.025 122.820 0.545 0.000 2.312 71 A HA 0.824 5.144 4.320 0.000 0.000 0.326 71 A C -0.612 177.172 177.584 0.332 0.000 1.172 71 A CA -0.042 52.251 52.037 0.426 0.000 0.821 71 A CB 0.974 20.167 19.000 0.322 0.000 1.166 71 A HN 0.806 nan 8.150 nan 0.000 0.493 72 S N 0.436 116.352 115.700 0.361 0.000 2.571 72 S HA 0.606 5.076 4.470 0.000 0.000 0.284 72 S C -0.463 174.318 174.600 0.302 0.000 1.128 72 S CA -0.410 58.012 58.200 0.370 0.000 0.970 72 S CB 0.483 64.063 63.200 0.632 0.000 1.039 72 S HN 1.819 nan 8.310 nan 0.000 0.485 73 C N 1.298 120.663 119.300 0.109 0.000 2.456 73 C HA 0.967 5.427 4.460 0.000 0.000 0.325 73 C C 0.215 175.095 174.990 -0.183 0.000 1.217 73 C CA -0.377 58.654 59.018 0.021 0.000 1.687 73 C CB 0.728 28.509 27.740 0.069 0.000 2.270 73 C HN 1.045 nan 8.230 nan 0.000 0.499 74 S N 0.670 116.217 115.700 -0.254 0.000 2.709 74 S HA 0.483 4.953 4.470 0.000 0.000 0.302 74 S C 0.019 174.575 174.600 -0.073 0.000 1.127 74 S CA -0.466 57.489 58.200 -0.409 0.000 0.905 74 S CB 1.156 63.956 63.200 -0.666 0.000 1.151 74 S HN 1.015 nan 8.310 nan 0.000 0.510 75 Y N 1.754 121.878 120.300 -0.293 0.000 2.352 75 Y HA -0.062 4.488 4.550 0.000 0.000 0.292 75 Y C 1.896 177.825 175.900 0.050 0.000 1.136 75 Y CA 2.622 60.803 58.100 0.136 0.000 1.227 75 Y CB -0.281 38.228 38.460 0.083 0.000 0.991 75 Y HN 0.849 nan 8.280 nan 0.000 0.545 76 D N -0.623 119.786 120.400 0.015 0.000 2.354 76 D HA -0.084 4.556 4.640 0.000 0.000 0.216 76 D C 1.733 177.999 176.300 -0.057 0.000 0.970 76 D CA 1.226 55.224 54.000 -0.004 0.000 0.905 76 D CB -0.851 39.994 40.800 0.075 0.000 0.903 76 D HN 0.441 nan 8.370 nan 0.000 0.508 77 G N -0.360 108.401 108.800 -0.064 0.000 2.142 77 G HA2 -0.270 3.690 3.960 0.000 0.000 0.225 77 G HA3 -0.270 3.690 3.960 0.000 0.000 0.225 77 G C -0.075 174.825 174.900 -0.001 0.000 1.015 77 G CA 0.173 45.240 45.100 -0.056 0.000 0.716 77 G HN 0.538 nan 8.290 nan 0.000 0.508 78 K N -0.581 119.850 120.400 0.052 0.000 2.422 78 K HA 0.637 4.957 4.320 0.000 0.000 0.251 78 K C -0.497 176.217 176.600 0.190 0.000 0.933 78 K CA -0.927 55.416 56.287 0.092 0.000 0.798 78 K CB 3.026 35.584 32.500 0.097 0.000 1.238 78 K HN 0.029 nan 8.250 nan 0.000 0.428 79 V N 4.351 124.370 119.914 0.175 0.000 2.347 79 V HA 0.346 4.466 4.120 0.000 0.000 0.280 79 V C -0.395 175.779 176.094 0.133 0.000 1.021 79 V CA -0.771 61.663 62.300 0.222 0.000 0.847 79 V CB 0.829 32.801 31.823 0.249 0.000 0.990 79 V HN 0.551 nan 8.190 nan 0.000 0.444 80 L N 5.916 127.188 121.223 0.082 0.000 2.296 80 L HA 0.574 4.915 4.340 0.000 0.000 0.286 80 L C -0.694 175.841 176.870 -0.559 0.000 1.023 80 L CA -0.623 53.997 54.840 -0.366 0.000 0.812 80 L CB 1.801 43.423 42.059 -0.728 0.000 1.223 80 L HN 0.440 nan 8.230 nan 0.000 0.421 81 I N 2.248 122.438 120.570 -0.634 0.000 2.331 81 I HA 0.308 4.478 4.170 0.000 0.000 0.292 81 I C -0.659 175.130 176.117 -0.547 0.000 0.998 81 I CA 0.119 61.138 61.300 -0.469 0.000 1.267 81 I CB 0.906 38.610 38.000 -0.493 0.000 1.386 81 I HN 0.351 nan 8.210 nan 0.000 0.476 82 W N 5.852 127.194 121.300 0.070 0.000 2.719 82 W HA 0.756 5.416 4.660 0.000 0.000 0.352 82 W C -0.234 176.368 176.519 0.139 0.000 1.085 82 W CA -0.905 56.535 57.345 0.159 0.000 1.187 82 W CB 1.176 30.809 29.460 0.289 0.000 1.417 82 W HN 0.203 nan 8.180 nan 0.000 0.557 83 K N 1.277 121.855 120.400 0.296 0.000 2.535 83 K HA 0.166 4.486 4.320 0.000 0.000 0.251 83 K C -1.330 175.003 176.600 -0.445 0.000 0.942 83 K CA -0.610 55.628 56.287 -0.081 0.000 0.798 83 K CB 2.029 34.494 32.500 -0.059 0.000 1.267 83 K HN 0.613 nan 8.250 nan 0.000 0.434 84 E N 3.923 123.578 120.200 -0.907 0.000 1.993 84 E HA 0.094 4.444 4.350 0.000 0.000 0.271 84 E C -1.353 174.988 176.600 -0.432 0.000 1.008 84 E CA -0.083 55.713 56.400 -1.007 0.000 0.814 84 E CB 0.963 29.827 29.700 -1.395 0.000 1.098 84 E HN 0.500 nan 8.360 nan 0.000 0.407 85 E N 3.581 123.617 120.200 -0.272 0.000 2.293 85 E HA 0.201 4.552 4.350 0.000 0.000 0.270 85 E C -0.608 175.930 176.600 -0.103 0.000 0.879 85 E CA -0.625 55.685 56.400 -0.149 0.000 0.756 85 E CB 0.792 30.432 29.700 -0.100 0.000 1.208 85 E HN 0.457 nan 8.360 nan 0.000 0.428 86 N N 2.234 120.890 118.700 -0.074 0.000 2.741 86 N HA -0.217 4.523 4.740 0.000 0.000 0.250 86 N C 0.493 175.978 175.510 -0.042 0.000 1.115 86 N CA 1.455 54.477 53.050 -0.046 0.000 0.724 86 N CB -1.446 37.023 38.487 -0.030 0.000 1.090 86 N HN 0.930 nan 8.380 nan 0.000 0.558 87 G N -1.367 107.395 108.800 -0.062 0.000 2.148 87 G HA2 -0.371 3.589 3.960 0.000 0.000 0.254 87 G HA3 -0.371 3.589 3.960 0.000 0.000 0.254 87 G C 0.057 174.945 174.900 -0.020 0.000 0.981 87 G CA 0.791 45.868 45.100 -0.038 0.000 0.670 87 G HN 0.548 nan 8.290 nan 0.000 0.528 88 R N -1.405 119.061 120.500 -0.056 0.000 2.575 88 R HA 0.543 4.883 4.340 0.000 0.000 0.293 88 R C -0.835 175.450 176.300 -0.025 0.000 0.983 88 R CA -0.656 55.450 56.100 0.011 0.000 0.887 88 R CB 0.849 31.170 30.300 0.035 0.000 1.184 88 R HN 0.221 nan 8.270 nan 0.000 0.445 89 W N 2.574 123.900 121.300 0.045 0.000 2.345 89 W HA 0.382 5.042 4.660 0.000 0.000 0.308 89 W C 0.238 176.822 176.519 0.108 0.000 1.273 89 W CA 0.292 57.680 57.345 0.072 0.000 1.243 89 W CB 1.234 30.708 29.460 0.024 0.000 1.260 89 W HN 0.544 nan 8.180 nan 0.000 0.509 90 S N 2.626 118.537 115.700 0.352 0.000 2.564 90 S HA 0.357 4.827 4.470 0.000 0.000 0.274 90 S C -0.967 173.830 174.600 0.327 0.000 1.124 90 S CA -1.199 57.182 58.200 0.301 0.000 0.869 90 S CB 1.792 65.079 63.200 0.144 0.000 1.105 90 S HN 0.526 nan 8.310 nan 0.000 0.472 91 Q N 1.261 121.196 119.800 0.225 0.000 2.296 91 Q HA 0.385 4.725 4.340 0.000 0.000 0.262 91 Q C 0.472 176.391 176.000 -0.134 0.000 0.981 91 Q CA -0.238 55.477 55.803 -0.146 0.000 0.905 91 Q CB 0.470 28.975 28.738 -0.388 0.000 1.186 91 Q HN 0.867 nan 8.270 nan 0.000 0.399 92 I N 0.233 120.689 120.570 -0.191 0.000 4.288 92 I HA 0.589 4.759 4.170 0.000 0.000 0.331 92 I C 0.014 176.043 176.117 -0.147 0.000 1.322 92 I CA -0.361 60.862 61.300 -0.128 0.000 1.149 92 I CB 0.951 38.898 38.000 -0.089 0.000 1.112 92 I HN 0.388 nan 8.210 nan 0.000 0.403 93 A N 0.733 123.418 122.820 -0.225 0.000 2.604 93 A HA 0.756 5.076 4.320 0.000 0.000 0.295 93 A C -1.586 175.906 177.584 -0.153 0.000 1.067 93 A CA -0.493 51.456 52.037 -0.147 0.000 0.683 93 A CB 2.142 21.056 19.000 -0.142 0.000 1.281 93 A HN 0.071 nan 8.150 nan 0.000 0.407 94 V N 1.275 121.175 119.914 -0.024 0.000 2.656 94 V HA 0.719 4.839 4.120 0.000 0.000 0.307 94 V C -1.426 174.757 176.094 0.149 0.000 1.051 94 V CA -0.427 61.874 62.300 0.001 0.000 0.893 94 V CB 1.860 33.655 31.823 -0.046 0.000 0.999 94 V HN 1.192 nan 8.190 nan 0.000 0.426 95 H N 5.520 124.619 119.070 0.049 0.000 2.792 95 H HA 0.783 5.339 4.556 0.000 0.000 0.298 95 H C -0.305 175.041 175.328 0.031 0.000 1.042 95 H CA 0.221 56.304 56.048 0.059 0.000 1.300 95 H CB 1.397 31.229 29.762 0.117 0.000 1.431 95 H HN 0.857 nan 8.280 nan 0.000 0.496 96 A N 4.835 127.514 122.820 -0.234 0.000 2.842 96 A HA 0.441 4.761 4.320 0.000 0.000 0.339 96 A C 0.337 177.756 177.584 -0.276 0.000 1.177 96 A CA 0.038 51.944 52.037 -0.218 0.000 0.797 96 A CB -0.315 18.628 19.000 -0.094 0.000 1.094 96 A HN 0.735 nan 8.150 nan 0.000 0.474 97 V N -2.267 117.376 119.914 -0.450 0.000 3.502 97 V HA 0.348 4.468 4.120 0.000 0.000 0.288 97 V C 0.165 175.993 176.094 -0.443 0.000 1.461 97 V CA 0.167 62.214 62.300 -0.421 0.000 1.029 97 V CB -0.723 30.818 31.823 -0.471 0.000 0.843 97 V HN 0.640 nan 8.190 nan 0.000 0.438 98 H N 1.967 120.913 119.070 -0.207 0.000 2.473 98 H HA 0.515 5.072 4.556 0.000 0.000 0.327 98 H C 0.550 175.804 175.328 -0.125 0.000 1.105 98 H CA 0.584 56.544 56.048 -0.148 0.000 1.280 98 H CB 2.034 31.709 29.762 -0.144 0.000 1.450 98 H HN 0.467 nan 8.280 nan 0.000 0.492 99 S N 1.037 116.744 115.700 0.012 0.000 2.618 99 S HA 0.551 5.021 4.470 0.000 0.000 0.242 99 S C 0.489 175.058 174.600 -0.052 0.000 0.972 99 S CA -0.311 57.870 58.200 -0.032 0.000 1.004 99 S CB 0.079 63.257 63.200 -0.037 0.000 0.778 99 S HN 0.725 nan 8.310 nan 0.000 0.459 100 A N 0.791 123.573 122.820 -0.063 0.000 2.557 100 A HA 0.776 5.096 4.320 0.000 0.000 0.292 100 A C -0.286 177.191 177.584 -0.178 0.000 1.139 100 A CA -0.596 51.359 52.037 -0.137 0.000 0.665 100 A CB 0.294 19.222 19.000 -0.120 0.000 1.285 100 A HN 0.421 nan 8.150 nan 0.000 0.433 101 S N 0.196 115.735 115.700 -0.268 0.000 2.546 101 S HA 0.331 4.801 4.470 0.000 0.000 0.290 101 S C 0.052 174.579 174.600 -0.122 0.000 1.262 101 S CA -0.208 57.863 58.200 -0.214 0.000 1.083 101 S CB -0.629 62.458 63.200 -0.188 0.000 0.859 101 S HN 1.179 nan 8.310 nan 0.000 0.495 102 V N 6.761 126.642 119.914 -0.054 0.000 2.488 102 V HA 0.215 4.335 4.120 0.000 0.000 0.277 102 V C 0.885 176.993 176.094 0.024 0.000 1.046 102 V CA -0.353 61.895 62.300 -0.087 0.000 0.986 102 V CB 0.951 32.741 31.823 -0.054 0.000 0.989 102 V HN 0.904 nan 8.190 nan 0.000 0.475 103 N N 1.964 120.605 118.700 -0.098 0.000 2.273 103 N HA 0.081 4.821 4.740 0.000 0.000 0.192 103 N C 0.404 175.879 175.510 -0.058 0.000 1.132 103 N CA 0.271 53.245 53.050 -0.127 0.000 0.887 103 N CB 1.096 39.426 38.487 -0.262 0.000 1.048 103 N HN 0.623 nan 8.380 nan 0.000 0.490 104 S N 0.138 115.797 115.700 -0.069 0.000 2.540 104 S HA 0.614 5.084 4.470 0.000 0.000 0.275 104 S C -1.608 172.963 174.600 -0.050 0.000 1.123 104 S CA -0.570 57.603 58.200 -0.044 0.000 0.907 104 S CB 1.647 64.802 63.200 -0.076 0.000 1.081 104 S HN -0.135 nan 8.310 nan 0.000 0.476 105 V N 4.549 124.460 119.914 -0.006 0.000 2.733 105 V HA 0.754 4.874 4.120 0.000 0.000 0.306 105 V C -1.508 174.600 176.094 0.023 0.000 1.084 105 V CA -0.077 62.208 62.300 -0.024 0.000 0.905 105 V CB 1.657 33.489 31.823 0.014 0.000 1.010 105 V HN 1.011 nan 8.190 nan 0.000 0.424 106 Q N 5.169 124.960 119.800 -0.016 0.000 2.327 106 Q HA 0.340 4.680 4.340 0.000 0.000 0.265 106 Q C -1.985 174.156 176.000 0.235 0.000 0.993 106 Q CA -0.582 55.318 55.803 0.163 0.000 0.885 106 Q CB 1.804 30.666 28.738 0.207 0.000 1.379 106 Q HN 0.798 nan 8.270 nan 0.000 0.408 107 W N 1.642 123.143 121.300 0.335 0.000 2.202 107 W HA 0.543 5.203 4.660 0.000 0.000 0.332 107 W C 0.723 177.342 176.519 0.167 0.000 1.263 107 W CA 0.014 57.531 57.345 0.288 0.000 1.223 107 W CB 0.748 30.344 29.460 0.226 0.000 1.128 107 W HN 0.688 nan 8.180 nan 0.000 0.573 108 A N 3.842 126.682 122.820 0.033 0.000 2.327 108 A HA 0.424 4.744 4.320 0.000 0.000 0.255 108 A C -2.167 175.169 177.584 -0.414 0.000 1.099 108 A CA -1.184 50.325 52.037 -0.880 0.000 0.801 108 A CB -0.768 17.648 19.000 -0.974 0.000 1.062 108 A HN 0.428 nan 8.150 nan 0.000 0.496 109 P HA -0.045 nan 4.420 nan 0.000 0.263 109 P C 0.727 177.785 177.300 -0.403 0.000 1.175 109 P CA 0.547 63.295 63.100 -0.587 0.000 0.761 109 P CB 0.122 31.211 31.700 -1.018 0.000 0.794 110 H N 2.478 121.456 119.070 -0.154 0.000 2.460 110 H HA -0.188 4.368 4.556 0.000 0.000 0.297 110 H C 0.744 176.029 175.328 -0.073 0.000 1.103 110 H CA 1.519 57.492 56.048 -0.126 0.000 1.292 110 H CB -0.307 29.058 29.762 -0.662 0.000 1.376 110 H HN 0.386 nan 8.280 nan 0.000 0.531 111 E N 1.106 121.102 120.200 -0.341 0.000 2.085 111 E HA -0.153 4.197 4.350 0.000 0.000 0.194 111 E C 2.024 178.687 176.600 0.106 0.000 0.994 111 E CA 1.449 57.789 56.400 -0.100 0.000 0.801 111 E CB -0.457 29.126 29.700 -0.195 0.000 0.743 111 E HN 0.694 nan 8.360 nan 0.000 0.453 112 Y N 0.072 120.295 120.300 -0.129 0.000 2.497 112 Y HA -0.038 4.512 4.550 0.000 0.000 0.292 112 Y C 1.408 177.270 175.900 -0.063 0.000 1.137 112 Y CA -0.135 57.879 58.100 -0.143 0.000 1.285 112 Y CB 0.074 38.346 38.460 -0.314 0.000 0.991 112 Y HN 0.153 nan 8.280 nan 0.000 0.556 113 G N 0.775 109.707 108.800 0.219 0.000 2.627 113 G HA2 -0.216 3.745 3.960 0.000 0.000 0.214 113 G HA3 -0.216 3.745 3.960 0.000 0.000 0.214 113 G C -2.611 172.253 174.900 -0.060 0.000 1.331 113 G CA -0.601 44.623 45.100 0.206 0.000 0.891 113 G HN -0.011 nan 8.290 nan 0.000 0.539 114 P HA 0.268 nan 4.420 nan 0.000 0.237 114 P C 0.438 177.841 177.300 0.173 0.000 1.723 114 P CA 0.001 62.904 63.100 -0.328 0.000 0.882 114 P CB -0.441 30.953 31.700 -0.510 0.000 1.810 115 L N 0.824 122.112 121.223 0.108 0.000 2.397 115 L HA 0.266 4.606 4.340 0.000 0.000 0.271 115 L C 0.593 177.481 176.870 0.030 0.000 1.148 115 L CA -0.619 54.249 54.840 0.047 0.000 0.825 115 L CB 0.599 42.671 42.059 0.022 0.000 1.117 115 L HN 0.043 nan 8.230 nan 0.000 0.456 116 L N 3.853 124.985 121.223 -0.152 0.000 2.381 116 L HA 0.476 4.816 4.340 0.000 0.000 0.274 116 L C -1.039 175.726 176.870 -0.176 0.000 0.988 116 L CA -0.366 54.266 54.840 -0.346 0.000 0.824 116 L CB 1.726 43.398 42.059 -0.644 0.000 1.263 116 L HN 0.370 nan 8.230 nan 0.000 0.410 117 L N 6.376 127.523 121.223 -0.127 0.000 2.257 117 L HA 0.653 4.993 4.340 0.000 0.000 0.290 117 L C -1.083 175.565 176.870 -0.370 0.000 1.044 117 L CA -0.036 54.528 54.840 -0.459 0.000 0.810 117 L CB 1.328 42.790 42.059 -0.996 0.000 1.193 117 L HN 0.413 nan 8.230 nan 0.000 0.425 118 V N 4.984 124.703 119.914 -0.325 0.000 2.487 118 V HA 0.851 4.971 4.120 0.000 0.000 0.298 118 V C 0.006 175.954 176.094 -0.244 0.000 1.028 118 V CA -0.496 61.691 62.300 -0.187 0.000 0.860 118 V CB 1.362 33.193 31.823 0.014 0.000 0.991 118 V HN 0.918 nan 8.190 nan 0.000 0.427 119 A N 3.437 126.099 122.820 -0.264 0.000 2.342 119 A HA 0.929 5.250 4.320 0.000 0.000 0.323 119 A C -0.266 177.100 177.584 -0.363 0.000 1.125 119 A CA -0.431 51.434 52.037 -0.286 0.000 0.785 119 A CB 1.892 20.767 19.000 -0.209 0.000 1.221 119 A HN 0.888 nan 8.150 nan 0.000 0.463 120 S N 0.620 116.065 115.700 -0.426 0.000 2.627 120 S HA 0.516 4.986 4.470 0.000 0.000 0.283 120 S C 0.735 175.184 174.600 -0.251 0.000 1.127 120 S CA 0.079 58.026 58.200 -0.421 0.000 0.863 120 S CB 1.678 64.425 63.200 -0.755 0.000 1.121 120 S HN 0.676 nan 8.310 nan 0.000 0.479 121 S N 1.188 116.760 115.700 -0.213 0.000 2.515 121 S HA -0.033 4.437 4.470 0.000 0.000 0.231 121 S C 0.894 175.425 174.600 -0.116 0.000 0.987 121 S CA 1.005 59.100 58.200 -0.175 0.000 0.936 121 S CB -0.419 62.671 63.200 -0.183 0.000 0.766 121 S HN 0.812 nan 8.310 nan 0.000 0.528 122 D N 0.256 120.606 120.400 -0.084 0.000 2.328 122 D HA 0.189 4.829 4.640 0.000 0.000 0.226 122 D C 1.298 177.597 176.300 -0.002 0.000 1.066 122 D CA 0.669 54.652 54.000 -0.029 0.000 0.861 122 D CB -0.566 40.236 40.800 0.004 0.000 0.912 122 D HN 0.332 nan 8.370 nan 0.000 0.521 123 G N -0.109 108.684 108.800 -0.010 0.000 2.225 123 G HA2 -0.323 3.637 3.960 0.000 0.000 0.254 123 G HA3 -0.323 3.637 3.960 0.000 0.000 0.254 123 G C 0.261 175.185 174.900 0.041 0.000 0.988 123 G CA 0.235 45.355 45.100 0.033 0.000 0.625 123 G HN 0.449 nan 8.290 nan 0.000 0.527 124 K N 0.280 120.710 120.400 0.049 0.000 2.174 124 K HA 0.662 4.982 4.320 0.000 0.000 0.275 124 K C 0.110 176.752 176.600 0.070 0.000 1.015 124 K CA -0.333 56.002 56.287 0.080 0.000 0.933 124 K CB 2.075 34.668 32.500 0.154 0.000 1.025 124 K HN 0.112 nan 8.250 nan 0.000 0.463 125 V N 2.371 122.277 119.914 -0.013 0.000 2.513 125 V HA 0.470 4.590 4.120 0.000 0.000 0.299 125 V C -0.684 175.384 176.094 -0.044 0.000 1.035 125 V CA -0.640 61.608 62.300 -0.085 0.000 0.889 125 V CB 1.787 33.477 31.823 -0.223 0.000 0.988 125 V HN 0.947 nan 8.190 nan 0.000 0.440 126 S N 3.599 119.301 115.700 0.003 0.000 2.513 126 S HA 0.810 5.280 4.470 0.000 0.000 0.299 126 S C -1.047 173.449 174.600 -0.173 0.000 1.087 126 S CA -0.754 57.436 58.200 -0.017 0.000 1.012 126 S CB 1.913 65.205 63.200 0.153 0.000 1.044 126 S HN 0.388 nan 8.310 nan 0.000 0.485 127 V N 2.725 122.535 119.914 -0.174 0.000 2.334 127 V HA 0.499 4.619 4.120 0.000 0.000 0.281 127 V C -0.739 175.231 176.094 -0.206 0.000 1.016 127 V CA -0.605 61.577 62.300 -0.198 0.000 0.832 127 V CB 1.235 33.011 31.823 -0.078 0.000 0.999 127 V HN 0.826 nan 8.190 nan 0.000 0.439 128 V N 4.469 124.169 119.914 -0.357 0.000 2.376 128 V HA 0.377 4.497 4.120 0.000 0.000 0.287 128 V C 0.061 175.791 176.094 -0.606 0.000 1.015 128 V CA -0.588 61.353 62.300 -0.599 0.000 0.834 128 V CB 1.700 32.876 31.823 -1.078 0.000 1.001 128 V HN 0.923 nan 8.190 nan 0.000 0.428 129 E N 3.911 123.851 120.200 -0.433 0.000 2.229 129 E HA 0.385 4.735 4.350 0.000 0.000 0.283 129 E C -1.195 175.157 176.600 -0.413 0.000 1.030 129 E CA -0.577 55.639 56.400 -0.306 0.000 0.836 129 E CB 0.745 30.352 29.700 -0.154 0.000 1.068 129 E HN 0.540 nan 8.360 nan 0.000 0.401 130 F N 4.393 124.301 119.950 -0.070 0.000 2.404 130 F HA 0.209 4.736 4.527 0.000 0.000 0.359 130 F C 0.683 176.457 175.800 -0.043 0.000 1.134 130 F CA -0.451 57.521 58.000 -0.046 0.000 1.160 130 F CB 0.582 39.588 39.000 0.010 0.000 1.186 130 F HN 0.162 nan 8.300 nan 0.000 0.526 131 K N 3.509 123.954 120.400 0.074 0.000 2.326 131 K HA 0.044 4.364 4.320 0.000 0.000 0.275 131 K C 1.137 177.778 176.600 0.068 0.000 1.018 131 K CA -0.289 56.023 56.287 0.042 0.000 0.962 131 K CB 0.787 33.292 32.500 0.008 0.000 0.953 131 K HN 0.648 nan 8.250 nan 0.000 0.475 132 E N 1.591 121.821 120.200 0.050 0.000 2.338 132 E HA -0.202 4.148 4.350 0.000 0.000 0.197 132 E C 0.579 177.202 176.600 0.037 0.000 1.007 132 E CA 1.290 57.718 56.400 0.048 0.000 0.849 132 E CB -0.278 29.450 29.700 0.046 0.000 0.774 132 E HN 0.623 nan 8.360 nan 0.000 0.506 133 N N 0.489 119.207 118.700 0.031 0.000 2.494 133 N HA 0.027 4.767 4.740 0.000 0.000 0.182 133 N C 1.389 176.914 175.510 0.025 0.000 1.076 133 N CA 0.974 54.038 53.050 0.023 0.000 0.908 133 N CB 0.513 39.010 38.487 0.016 0.000 0.967 133 N HN 0.281 nan 8.380 nan 0.000 0.449 134 G N -0.586 108.237 108.800 0.038 0.000 2.397 134 G HA2 -0.302 3.658 3.960 0.000 0.000 0.211 134 G HA3 -0.302 3.658 3.960 0.000 0.000 0.211 134 G C 0.422 175.351 174.900 0.049 0.000 1.077 134 G CA 0.184 45.309 45.100 0.042 0.000 0.649 134 G HN 0.724 nan 8.290 nan 0.000 0.511 135 T N 0.337 114.909 114.554 0.030 0.000 2.788 135 T HA 0.604 4.954 4.350 0.000 0.000 0.287 135 T C 0.233 174.936 174.700 0.007 0.000 1.007 135 T CA 0.972 63.084 62.100 0.019 0.000 1.005 135 T CB 1.636 70.507 68.868 0.004 0.000 1.012 135 T HN 1.538 nan 8.240 nan 0.000 0.530 136 T N -1.915 112.626 114.554 -0.021 0.000 2.916 136 T HA 0.591 4.941 4.350 0.000 0.000 0.305 136 T C -0.675 173.978 174.700 -0.077 0.000 1.119 136 T CA -0.923 61.126 62.100 -0.085 0.000 1.008 136 T CB 1.738 70.503 68.868 -0.173 0.000 1.129 136 T HN 0.704 nan 8.240 nan 0.000 0.480 137 S N 2.632 118.275 115.700 -0.095 0.000 2.669 137 S HA 0.622 5.092 4.470 0.000 0.000 0.315 137 S C -2.717 171.826 174.600 -0.094 0.000 1.106 137 S CA -1.112 57.044 58.200 -0.072 0.000 1.107 137 S CB -0.141 63.031 63.200 -0.046 0.000 0.990 137 S HN 0.639 nan 8.310 nan 0.000 0.471 138 P HA 0.373 nan 4.420 nan 0.000 0.285 138 P C -0.693 176.581 177.300 -0.043 0.000 1.259 138 P CA -0.653 62.392 63.100 -0.093 0.000 0.794 138 P CB 0.416 32.100 31.700 -0.025 0.000 0.940 139 I N 4.147 124.703 120.570 -0.024 0.000 2.395 139 I HA 0.311 4.481 4.170 0.000 0.000 0.289 139 I C 0.430 176.548 176.117 0.002 0.000 1.023 139 I CA -0.196 61.126 61.300 0.036 0.000 1.350 139 I CB 0.123 38.212 38.000 0.149 0.000 1.409 139 I HN 0.294 nan 8.210 nan 0.000 0.507 140 I N 7.445 128.010 120.570 -0.008 0.000 2.569 140 I HA 0.477 4.647 4.170 0.000 0.000 0.290 140 I C -0.476 175.612 176.117 -0.048 0.000 1.088 140 I CA -0.643 60.628 61.300 -0.048 0.000 1.047 140 I CB 2.355 40.300 38.000 -0.091 0.000 1.237 140 I HN 0.430 nan 8.210 nan 0.000 0.421 141 I N 0.527 121.044 120.570 -0.088 0.000 2.686 141 I HA 0.549 4.719 4.170 0.000 0.000 0.295 141 I C -1.205 174.837 176.117 -0.124 0.000 1.114 141 I CA -0.781 60.444 61.300 -0.126 0.000 1.038 141 I CB 2.138 39.979 38.000 -0.265 0.000 1.238 141 I HN 0.297 nan 8.210 nan 0.000 0.420 142 D N 4.995 125.359 120.400 -0.060 0.000 2.339 142 D HA 0.317 4.957 4.640 0.000 0.000 0.256 142 D C 0.600 176.901 176.300 0.002 0.000 1.214 142 D CA 0.078 54.070 54.000 -0.013 0.000 0.877 142 D CB 2.075 42.889 40.800 0.023 0.000 1.111 142 D HN 0.801 nan 8.370 nan 0.000 0.478 143 A N 3.397 126.218 122.820 0.002 0.000 2.013 143 A HA 0.058 4.378 4.320 0.000 0.000 0.204 143 A C 0.574 178.145 177.584 -0.021 0.000 1.262 143 A CA 0.481 52.571 52.037 0.088 0.000 0.800 143 A CB 0.453 19.462 19.000 0.015 0.000 0.909 143 A HN 0.575 nan 8.150 nan 0.000 0.472 144 H N -1.183 117.953 119.070 0.110 0.000 2.954 144 H HA 0.524 5.080 4.556 0.000 0.000 0.361 144 H C -0.578 174.773 175.328 0.037 0.000 1.122 144 H CA -0.408 55.685 56.048 0.076 0.000 1.217 144 H CB 1.756 31.547 29.762 0.048 0.000 1.776 144 H HN 0.359 nan 8.280 nan 0.000 0.533 145 A N 2.600 125.509 122.820 0.148 0.000 2.477 145 A HA 0.382 4.702 4.320 0.000 0.000 0.246 145 A C 1.132 178.768 177.584 0.087 0.000 1.078 145 A CA 0.473 52.567 52.037 0.094 0.000 0.770 145 A CB -0.407 18.640 19.000 0.078 0.000 1.011 145 A HN 0.904 nan 8.150 nan 0.000 0.494 146 I N -0.024 120.573 120.570 0.046 0.000 4.327 146 I HA -0.294 3.876 4.170 0.000 0.000 0.074 146 I C 0.888 176.976 176.117 -0.050 0.000 0.569 146 I CA 1.599 62.904 61.300 0.008 0.000 1.123 146 I CB -1.460 36.563 38.000 0.037 0.000 1.000 146 I HN 1.592 nan 8.210 nan 0.000 0.171 147 G N -0.025 108.748 108.800 -0.045 0.000 2.361 147 G HA2 0.532 4.492 3.960 0.000 0.000 0.299 147 G HA3 0.532 4.492 3.960 0.000 0.000 0.299 147 G C -1.525 173.298 174.900 -0.128 0.000 1.544 147 G CA -0.208 44.830 45.100 -0.102 0.000 0.860 147 G HN 0.370 nan 8.290 nan 0.000 0.610 148 V N 0.594 120.418 119.914 -0.150 0.000 2.435 148 V HA 0.434 4.554 4.120 0.000 0.000 0.290 148 V C 0.622 176.577 176.094 -0.230 0.000 1.030 148 V CA -0.569 61.605 62.300 -0.209 0.000 0.881 148 V CB 1.516 33.267 31.823 -0.120 0.000 0.983 148 V HN 0.862 nan 8.190 nan 0.000 0.445 149 N N 1.622 120.177 118.700 -0.242 0.000 2.510 149 N HA 0.119 4.859 4.740 0.000 0.000 0.186 149 N C 0.351 175.770 175.510 -0.152 0.000 1.051 149 N CA 0.156 53.082 53.050 -0.207 0.000 0.877 149 N CB 0.730 39.099 38.487 -0.197 0.000 1.183 149 N HN 0.595 nan 8.380 nan 0.000 0.443 150 S N -0.312 115.306 115.700 -0.136 0.000 2.541 150 S HA 0.765 5.235 4.470 0.000 0.000 0.271 150 S C -1.990 172.576 174.600 -0.058 0.000 1.133 150 S CA -0.586 57.568 58.200 -0.076 0.000 0.876 150 S CB 1.711 64.890 63.200 -0.035 0.000 1.105 150 S HN 0.170 nan 8.310 nan 0.000 0.470 151 A N 2.804 125.593 122.820 -0.052 0.000 2.530 151 A HA 0.702 5.022 4.320 0.000 0.000 0.279 151 A C -0.804 176.732 177.584 -0.081 0.000 1.109 151 A CA -0.524 51.477 52.037 -0.059 0.000 0.763 151 A CB 1.237 20.110 19.000 -0.212 0.000 1.257 151 A HN 0.661 nan 8.150 nan 0.000 0.424 152 S N 1.145 116.892 115.700 0.078 0.000 2.482 152 S HA 0.606 5.076 4.470 0.000 0.000 0.303 152 S C -0.650 174.092 174.600 0.237 0.000 1.091 152 S CA -0.411 57.889 58.200 0.168 0.000 1.057 152 S CB 0.614 64.008 63.200 0.324 0.000 1.031 152 S HN 0.640 nan 8.310 nan 0.000 0.485 153 W N 1.876 123.313 121.300 0.229 0.000 2.170 153 W HA 0.518 5.178 4.660 0.000 0.000 0.336 153 W C 0.688 177.218 176.519 0.019 0.000 1.283 153 W CA -0.416 57.037 57.345 0.179 0.000 1.224 153 W CB 0.414 29.935 29.460 0.101 0.000 1.132 153 W HN 0.724 nan 8.180 nan 0.000 0.571 154 A N 4.163 126.953 122.820 -0.050 0.000 2.322 154 A HA 0.527 4.847 4.320 0.000 0.000 0.269 154 A C -2.170 175.184 177.584 -0.383 0.000 1.094 154 A CA -1.384 50.068 52.037 -0.975 0.000 0.807 154 A CB -0.345 17.690 19.000 -1.608 0.000 1.047 154 A HN 0.398 nan 8.150 nan 0.000 0.487 155 P HA 0.242 nan 4.420 nan 0.000 0.270 155 P C -0.351 176.841 177.300 -0.180 0.000 1.227 155 P CA 0.135 63.128 63.100 -0.178 0.000 0.788 155 P CB 0.381 32.040 31.700 -0.068 0.000 0.926 156 A N 1.818 124.497 122.820 -0.235 0.000 2.451 156 A HA 0.229 4.549 4.320 0.000 0.000 0.266 156 A C 0.796 178.351 177.584 -0.049 0.000 1.119 156 A CA 0.291 52.202 52.037 -0.209 0.000 0.786 156 A CB -0.924 17.875 19.000 -0.335 0.000 1.061 156 A HN 0.506 nan 8.150 nan 0.000 0.503 171 R N 2.061 122.656 120.500 0.157 0.000 2.308 171 R HA 0.473 4.813 4.340 0.000 0.000 0.325 171 R C -0.737 175.862 176.300 0.499 0.000 1.161 171 R CA 0.041 56.292 56.100 0.252 0.000 1.022 171 R CB 0.521 30.817 30.300 -0.007 0.000 1.091 171 R HN 0.323 nan 8.270 nan 0.000 0.497 172 K N 3.012 123.677 120.400 0.442 0.000 2.203 172 K HA 0.479 4.799 4.320 0.000 0.000 0.251 172 K C -0.712 176.132 176.600 0.405 0.000 0.944 172 K CA -0.682 55.801 56.287 0.327 0.000 0.829 172 K CB 1.520 34.084 32.500 0.108 0.000 1.125 172 K HN 0.298 nan 8.250 nan 0.000 0.430 173 F N -1.506 118.574 119.950 0.217 0.000 2.626 173 F HA 0.624 5.151 4.527 0.000 0.000 0.311 173 F C -1.244 174.730 175.800 0.289 0.000 1.088 173 F CA -1.327 56.736 58.000 0.106 0.000 0.949 173 F CB 0.788 39.548 39.000 -0.399 0.000 1.322 173 F HN 0.200 nan 8.300 nan 0.000 0.461 174 V N 1.751 121.977 119.914 0.519 0.000 2.630 174 V HA 0.852 4.972 4.120 0.000 0.000 0.305 174 V C -0.638 175.647 176.094 0.318 0.000 1.046 174 V CA 0.271 62.767 62.300 0.327 0.000 0.934 174 V CB 1.985 33.940 31.823 0.220 0.000 1.003 174 V HN 1.233 nan 8.190 nan 0.000 0.451 175 T N 2.407 117.118 114.554 0.262 0.000 2.907 175 T HA 0.836 5.186 4.350 0.000 0.000 0.292 175 T C -0.278 174.470 174.700 0.081 0.000 1.043 175 T CA -0.297 61.955 62.100 0.253 0.000 1.003 175 T CB 1.696 70.876 68.868 0.521 0.000 1.084 175 T HN 1.259 nan 8.240 nan 0.000 0.483 176 G N -0.098 108.633 108.800 -0.115 0.000 2.723 176 G HA2 0.684 4.644 3.960 0.000 0.000 0.295 176 G HA3 0.684 4.644 3.960 0.000 0.000 0.295 176 G C -0.300 174.310 174.900 -0.484 0.000 1.464 176 G CA -0.533 44.408 45.100 -0.266 0.000 1.012 176 G HN 1.041 nan 8.290 nan 0.000 0.522 177 G N -0.180 108.202 108.800 -0.696 0.000 3.108 177 G HA2 0.638 4.598 3.960 0.000 0.000 0.268 177 G HA3 0.638 4.598 3.960 0.000 0.000 0.268 177 G C 0.605 175.399 174.900 -0.177 0.000 1.361 177 G CA 0.188 44.932 45.100 -0.593 0.000 1.047 177 G HN 1.185 nan 8.290 nan 0.000 0.540 178 A N -0.740 122.032 122.820 -0.080 0.000 2.302 178 A HA 0.273 4.593 4.320 0.000 0.000 0.219 178 A C 1.040 178.786 177.584 0.270 0.000 1.243 178 A CA 1.150 53.242 52.037 0.091 0.000 0.856 178 A CB -0.274 18.605 19.000 -0.201 0.000 0.893 178 A HN 0.525 nan 8.150 nan 0.000 0.491 179 D N -1.868 118.637 120.400 0.175 0.000 2.424 179 D HA 0.072 4.712 4.640 0.000 0.000 0.220 179 D C 0.315 176.690 176.300 0.125 0.000 1.150 179 D CA 0.003 54.100 54.000 0.162 0.000 0.831 179 D CB -1.075 39.820 40.800 0.158 0.000 0.981 179 D HN 0.502 nan 8.370 nan 0.000 0.500 180 N N -1.130 117.639 118.700 0.116 0.000 2.936 180 N HA -0.172 4.568 4.740 0.000 0.000 0.236 180 N C -0.620 174.918 175.510 0.047 0.000 0.930 180 N CA 0.396 53.488 53.050 0.069 0.000 0.966 180 N CB -1.151 37.375 38.487 0.064 0.000 1.090 180 N HN 0.284 nan 8.380 nan 0.000 0.592 181 L N 1.421 122.686 121.223 0.069 0.000 2.357 181 L HA 0.605 4.945 4.340 0.000 0.000 0.273 181 L C 0.384 177.273 176.870 0.032 0.000 1.080 181 L CA -0.783 54.092 54.840 0.059 0.000 0.803 181 L CB 1.562 43.673 42.059 0.086 0.000 1.174 181 L HN -0.173 nan 8.230 nan 0.000 0.443 182 V N 2.479 122.328 119.914 -0.108 0.000 2.513 182 V HA 0.448 4.568 4.120 0.000 0.000 0.299 182 V C -0.288 175.633 176.094 -0.289 0.000 1.035 182 V CA -0.675 61.490 62.300 -0.226 0.000 0.889 182 V CB 1.925 33.463 31.823 -0.476 0.000 0.988 182 V HN 0.677 nan 8.190 nan 0.000 0.440 183 K N 4.387 124.676 120.400 -0.185 0.000 2.468 183 K HA 0.667 4.987 4.320 0.000 0.000 0.252 183 K C -1.651 174.744 176.600 -0.342 0.000 0.932 183 K CA -0.651 55.434 56.287 -0.336 0.000 0.794 183 K CB 2.605 34.907 32.500 -0.329 0.000 1.241 183 K HN 0.429 nan 8.250 nan 0.000 0.428 184 I N 2.264 122.530 120.570 -0.508 0.000 2.362 184 I HA 0.348 4.518 4.170 0.000 0.000 0.289 184 I C -1.116 174.743 176.117 -0.430 0.000 0.994 184 I CA -0.287 60.828 61.300 -0.308 0.000 1.158 184 I CB 0.665 38.541 38.000 -0.206 0.000 1.315 184 I HN 0.405 nan 8.210 nan 0.000 0.451 185 W N 5.893 126.971 121.300 -0.370 0.000 2.570 185 W HA 0.679 5.339 4.660 0.000 0.000 0.337 185 W C 0.021 176.456 176.519 -0.140 0.000 1.067 185 W CA -0.774 56.362 57.345 -0.348 0.000 1.229 185 W CB 0.986 30.057 29.460 -0.648 0.000 1.355 185 W HN 0.217 nan 8.180 nan 0.000 0.555 186 K N 1.749 122.312 120.400 0.272 0.000 2.371 186 K HA 0.313 4.633 4.320 0.000 0.000 0.251 186 K C -1.417 175.291 176.600 0.180 0.000 0.934 186 K CA -1.103 55.350 56.287 0.277 0.000 0.798 186 K CB 1.708 34.297 32.500 0.147 0.000 1.204 186 K HN 0.514 nan 8.250 nan 0.000 0.427 187 Y N 3.098 123.314 120.300 -0.140 0.000 2.425 187 Y HA 0.112 4.662 4.550 0.000 0.000 0.331 187 Y C -0.343 175.410 175.900 -0.245 0.000 1.157 187 Y CA 0.351 58.100 58.100 -0.585 0.000 1.372 187 Y CB 0.625 38.620 38.460 -0.775 0.000 1.253 187 Y HN 0.513 nan 8.280 nan 0.000 0.536 188 N N 3.434 121.515 118.700 -1.030 0.000 2.354 188 N HA 0.127 4.867 4.740 0.000 0.000 0.287 188 N C -0.045 174.983 175.510 -0.802 0.000 1.016 188 N CA -0.131 52.529 53.050 -0.649 0.000 0.871 188 N CB 1.950 40.222 38.487 -0.359 0.000 1.299 188 N HN 0.814 nan 8.380 nan 0.000 0.482 189 S N 2.395 117.867 115.700 -0.380 0.000 2.359 189 S HA -0.132 4.338 4.470 0.000 0.000 0.224 189 S C 0.774 175.282 174.600 -0.153 0.000 1.035 189 S CA 1.226 59.321 58.200 -0.174 0.000 1.018 189 S CB 0.027 63.202 63.200 -0.042 0.000 0.876 189 S HN 0.637 nan 8.310 nan 0.000 0.448 190 D N 1.629 121.944 120.400 -0.141 0.000 2.103 190 D HA 0.086 4.726 4.640 0.000 0.000 0.199 190 D C 2.011 178.244 176.300 -0.111 0.000 0.978 190 D CA 1.165 55.106 54.000 -0.097 0.000 0.829 190 D CB -0.542 40.215 40.800 -0.073 0.000 0.981 190 D HN 0.391 nan 8.370 nan 0.000 0.464 191 A N 0.156 122.882 122.820 -0.157 0.000 2.168 191 A HA -0.115 4.205 4.320 0.000 0.000 0.215 191 A C 0.978 178.470 177.584 -0.153 0.000 1.152 191 A CA 0.688 52.642 52.037 -0.138 0.000 0.716 191 A CB -0.395 18.524 19.000 -0.135 0.000 0.794 191 A HN 0.250 nan 8.150 nan 0.000 0.465 192 Q N -1.436 118.225 119.800 -0.232 0.000 2.480 192 Q HA -0.187 4.153 4.340 0.000 0.000 0.265 192 Q C 0.177 176.122 176.000 -0.093 0.000 1.072 192 Q CA 1.082 56.799 55.803 -0.143 0.000 1.018 192 Q CB -2.010 26.719 28.738 -0.015 0.000 1.433 192 Q HN 0.693 nan 8.270 nan 0.000 0.513 193 T N -2.345 112.016 114.554 -0.322 0.000 2.653 193 T HA 0.501 4.851 4.350 0.000 0.000 0.306 193 T C -1.950 172.622 174.700 -0.213 0.000 1.426 193 T CA -0.617 61.443 62.100 -0.067 0.000 1.008 193 T CB 0.819 69.715 68.868 0.047 0.000 1.692 193 T HN 0.128 nan 8.240 nan 0.000 0.483 194 Y N 1.773 122.152 120.300 0.131 0.000 2.425 194 Y HA 0.493 5.043 4.550 0.000 0.000 0.347 194 Y C 0.656 176.698 175.900 0.237 0.000 0.976 194 Y CA -0.385 57.825 58.100 0.183 0.000 1.190 194 Y CB 0.898 39.499 38.460 0.235 0.000 1.136 194 Y HN 0.491 nan 8.280 nan 0.000 0.517 195 V N 2.954 123.031 119.914 0.271 0.000 2.617 195 V HA 0.469 4.589 4.120 0.000 0.000 0.298 195 V C -0.257 175.958 176.094 0.202 0.000 1.048 195 V CA -1.284 61.164 62.300 0.246 0.000 0.964 195 V CB 1.515 33.368 31.823 0.051 0.000 1.004 195 V HN 0.600 nan 8.190 nan 0.000 0.466 196 L N 2.716 123.907 121.223 -0.053 0.000 2.490 196 L HA 0.281 4.621 4.340 0.000 0.000 0.274 196 L C 1.149 177.823 176.870 -0.327 0.000 1.201 196 L CA 1.002 55.484 54.840 -0.596 0.000 0.869 196 L CB 0.388 41.965 42.059 -0.803 0.000 1.123 196 L HN 1.034 nan 8.230 nan 0.000 0.484 197 E N 1.153 121.146 120.200 -0.346 0.000 2.228 197 E HA 0.178 4.528 4.350 0.000 0.000 0.197 197 E C -0.353 176.137 176.600 -0.184 0.000 0.909 197 E CA 0.161 56.460 56.400 -0.169 0.000 0.911 197 E CB 0.656 30.327 29.700 -0.047 0.000 0.887 197 E HN 0.669 nan 8.360 nan 0.000 0.481 198 S N -0.159 115.364 115.700 -0.294 0.000 2.572 198 S HA 0.307 4.777 4.470 0.000 0.000 0.274 198 S C -1.139 173.218 174.600 -0.405 0.000 1.150 198 S CA -0.616 57.420 58.200 -0.273 0.000 0.944 198 S CB 2.051 65.142 63.200 -0.182 0.000 1.071 198 S HN 0.007 nan 8.310 nan 0.000 0.479 199 T N 4.106 118.464 114.554 -0.327 0.000 2.744 199 T HA 0.481 4.831 4.350 0.000 0.000 0.291 199 T C -0.449 174.066 174.700 -0.308 0.000 0.957 199 T CA -0.349 61.558 62.100 -0.322 0.000 1.002 199 T CB 0.056 68.783 68.868 -0.234 0.000 0.919 199 T HN 0.381 nan 8.240 nan 0.000 0.468 200 L N 3.934 124.895 121.223 -0.436 0.000 2.294 200 L HA 0.468 4.808 4.340 0.000 0.000 0.283 200 L C 0.347 177.063 176.870 -0.256 0.000 1.015 200 L CA -0.703 53.793 54.840 -0.573 0.000 0.831 200 L CB 1.102 42.290 42.059 -1.451 0.000 1.217 200 L HN 0.560 nan 8.230 nan 0.000 0.420 201 E N 1.643 121.865 120.200 0.037 0.000 2.216 201 E HA 0.600 4.950 4.350 0.000 0.000 0.279 201 E C 0.489 177.320 176.600 0.385 0.000 0.997 201 E CA -0.068 56.436 56.400 0.172 0.000 0.817 201 E CB 2.210 31.966 29.700 0.093 0.000 1.096 201 E HN 0.794 nan 8.360 nan 0.000 0.393 202 G N 2.372 111.378 108.800 0.343 0.000 4.178 202 G HA2 -0.060 3.901 3.960 0.000 0.000 0.188 202 G HA3 -0.060 3.901 3.960 0.000 0.000 0.188 202 G C -0.077 174.885 174.900 0.104 0.000 0.968 202 G CA -0.359 44.884 45.100 0.238 0.000 0.965 202 G HN 0.512 nan 8.290 nan 0.000 0.396 203 H N 1.096 120.218 119.070 0.087 0.000 2.546 203 H HA 0.404 4.960 4.556 0.000 0.000 0.365 203 H C 0.816 176.138 175.328 -0.010 0.000 1.220 203 H CA 0.621 56.680 56.048 0.018 0.000 1.386 203 H CB 1.767 31.542 29.762 0.022 0.000 1.510 203 H HN 0.307 nan 8.280 nan 0.000 0.591 204 S N -0.235 115.501 115.700 0.060 0.000 2.540 204 S HA 0.086 4.556 4.470 0.000 0.000 0.222 204 S C 0.243 174.796 174.600 -0.078 0.000 1.008 204 S CA -0.280 57.910 58.200 -0.017 0.000 0.939 204 S CB 0.755 63.925 63.200 -0.051 0.000 0.865 204 S HN 0.564 nan 8.310 nan 0.000 0.499 205 D N -0.442 119.906 120.400 -0.087 0.000 2.744 205 D HA 0.301 4.941 4.640 0.000 0.000 0.304 205 D C -1.091 175.132 176.300 -0.129 0.000 1.179 205 D CA -0.771 53.079 54.000 -0.251 0.000 1.024 205 D CB 0.813 41.383 40.800 -0.384 0.000 1.453 205 D HN 0.060 nan 8.370 nan 0.000 0.529 206 W N 1.235 122.481 121.300 -0.090 0.000 2.443 206 W HA 0.141 4.801 4.660 0.000 0.000 0.335 206 W C -0.012 176.397 176.519 -0.183 0.000 1.382 206 W CA -0.455 56.811 57.345 -0.133 0.000 1.305 206 W CB -0.734 28.637 29.460 -0.148 0.000 1.283 206 W HN -0.062 nan 8.180 nan 0.000 0.567 207 V N 6.744 126.655 119.914 -0.005 0.000 2.470 207 V HA 0.087 4.207 4.120 0.000 0.000 0.276 207 V C 1.454 177.471 176.094 -0.129 0.000 1.040 207 V CA -0.268 61.937 62.300 -0.159 0.000 1.008 207 V CB 0.908 32.560 31.823 -0.284 0.000 0.990 207 V HN 0.436 nan 8.190 nan 0.000 0.477 208 R N 2.181 122.598 120.500 -0.139 0.000 2.254 208 R HA 0.239 4.579 4.340 0.000 0.000 0.195 208 R C -0.149 176.117 176.300 -0.056 0.000 0.957 208 R CA 0.245 56.279 56.100 -0.109 0.000 1.024 208 R CB 0.126 30.319 30.300 -0.178 0.000 0.952 208 R HN 0.795 nan 8.270 nan 0.000 0.484 209 D N -0.568 119.793 120.400 -0.065 0.000 2.812 209 D HA 0.130 4.770 4.640 0.000 0.000 0.210 209 D C -1.420 174.873 176.300 -0.012 0.000 1.260 209 D CA -0.350 53.639 54.000 -0.017 0.000 0.817 209 D CB 1.939 42.753 40.800 0.022 0.000 1.694 209 D HN -0.149 nan 8.370 nan 0.000 0.530 210 V N 0.209 120.141 119.914 0.030 0.000 2.680 210 V HA 1.062 5.182 4.120 0.000 0.000 0.309 210 V C -0.678 175.523 176.094 0.179 0.000 1.052 210 V CA -0.773 61.575 62.300 0.080 0.000 0.908 210 V CB 1.456 33.304 31.823 0.041 0.000 1.001 210 V HN 0.794 nan 8.190 nan 0.000 0.431 211 A N 4.192 127.180 122.820 0.281 0.000 2.427 211 A HA 0.703 5.023 4.320 0.000 0.000 0.298 211 A C -1.474 176.490 177.584 0.633 0.000 1.036 211 A CA -0.405 51.904 52.037 0.453 0.000 0.701 211 A CB 1.683 20.936 19.000 0.422 0.000 1.250 211 A HN 1.160 nan 8.150 nan 0.000 0.412 212 W N 3.286 124.815 121.300 0.382 0.000 2.329 212 W HA 0.486 5.146 4.660 0.000 0.000 0.312 212 W C 0.243 176.802 176.519 0.066 0.000 1.054 212 W CA -0.623 56.863 57.345 0.236 0.000 1.245 212 W CB 1.721 31.321 29.460 0.234 0.000 1.255 212 W HN 0.724 nan 8.180 nan 0.000 0.436 213 S N 6.789 122.432 115.700 -0.096 0.000 2.537 213 S HA 0.064 4.534 4.470 0.000 0.000 0.286 213 S C -1.266 173.412 174.600 0.129 0.000 1.299 213 S CA -0.531 57.414 58.200 -0.424 0.000 1.067 213 S CB 1.094 63.620 63.200 -1.122 0.000 0.864 213 S HN 0.325 nan 8.310 nan 0.000 0.494 214 P HA 0.014 nan 4.420 nan 0.000 0.223 214 P C 0.212 177.581 177.300 0.114 0.000 1.151 214 P CA 0.445 63.629 63.100 0.140 0.000 0.787 214 P CB -0.298 31.491 31.700 0.148 0.000 0.788 215 T N 0.604 115.207 114.554 0.082 0.000 2.658 215 T HA -0.061 4.289 4.350 0.000 0.000 0.252 215 T C 1.367 176.134 174.700 0.112 0.000 1.021 215 T CA 0.400 62.544 62.100 0.074 0.000 1.169 215 T CB 0.060 68.930 68.868 0.004 0.000 1.015 215 T HN -0.143 nan 8.240 nan 0.000 0.489 216 V N 4.515 124.483 119.914 0.091 0.000 3.510 216 V HA 0.043 4.163 4.120 0.000 0.000 0.270 216 V C 1.313 177.462 176.094 0.092 0.000 1.201 216 V CA 0.708 63.059 62.300 0.086 0.000 1.166 216 V CB -1.076 30.787 31.823 0.067 0.000 0.825 216 V HN 0.656 nan 8.190 nan 0.000 0.484 217 L N -0.556 120.733 121.223 0.110 0.000 2.505 217 L HA 0.232 4.572 4.340 0.000 0.000 0.226 217 L C 1.249 178.188 176.870 0.115 0.000 1.211 217 L CA -0.362 54.545 54.840 0.111 0.000 0.828 217 L CB 0.246 42.382 42.059 0.127 0.000 1.331 217 L HN 0.100 nan 8.230 nan 0.000 0.513 218 L N 0.364 121.644 121.223 0.094 0.000 2.675 218 L HA 0.142 4.482 4.340 0.000 0.000 0.239 218 L C 0.561 177.461 176.870 0.050 0.000 1.151 218 L CA 0.388 55.267 54.840 0.064 0.000 0.905 218 L CB -0.675 41.410 42.059 0.043 0.000 1.057 218 L HN 0.426 nan 8.230 nan 0.000 0.435 219 R N -0.675 119.879 120.500 0.090 0.000 2.604 219 R HA 0.418 4.758 4.340 0.000 0.000 0.281 219 R C -0.913 175.421 176.300 0.056 0.000 1.020 219 R CA -0.390 55.710 56.100 0.001 0.000 0.899 219 R CB 1.932 32.193 30.300 -0.064 0.000 1.205 219 R HN -0.114 nan 8.270 nan 0.000 0.450 220 S N 2.480 118.142 115.700 -0.063 0.000 2.537 220 S HA 0.383 4.853 4.470 0.000 0.000 0.275 220 S C -1.321 173.216 174.600 -0.104 0.000 1.272 220 S CA -0.094 58.164 58.200 0.098 0.000 1.050 220 S CB 0.467 63.765 63.200 0.163 0.000 0.961 220 S HN 0.352 nan 8.310 nan 0.000 0.496 221 Y N 1.812 122.115 120.300 0.005 0.000 2.409 221 Y HA 0.635 5.185 4.550 0.000 0.000 0.343 221 Y C -0.127 175.628 175.900 -0.241 0.000 0.973 221 Y CA -0.779 57.264 58.100 -0.096 0.000 1.064 221 Y CB 1.256 39.526 38.460 -0.317 0.000 1.207 221 Y HN 0.405 nan 8.280 nan 0.000 0.452 222 L N 2.502 123.841 121.223 0.194 0.000 2.422 222 L HA 0.845 5.185 4.340 0.000 0.000 0.264 222 L C -0.956 176.223 176.870 0.515 0.000 0.984 222 L CA -1.116 53.854 54.840 0.218 0.000 0.819 222 L CB 2.276 44.296 42.059 -0.065 0.000 1.330 222 L HN 0.729 nan 8.230 nan 0.000 0.410 223 A N 1.786 124.934 122.820 0.547 0.000 2.323 223 A HA 0.674 4.994 4.320 0.000 0.000 0.305 223 A C -0.233 177.465 177.584 0.190 0.000 1.275 223 A CA -0.472 51.733 52.037 0.280 0.000 0.804 223 A CB 0.919 19.930 19.000 0.019 0.000 1.152 223 A HN 0.615 nan 8.150 nan 0.000 0.487 224 S N 1.044 116.880 115.700 0.227 0.000 2.578 224 S HA 0.767 5.237 4.470 0.000 0.000 0.283 224 S C -0.408 174.241 174.600 0.082 0.000 1.195 224 S CA -0.660 57.633 58.200 0.157 0.000 1.050 224 S CB 1.676 65.060 63.200 0.307 0.000 1.012 224 S HN 0.819 nan 8.310 nan 0.000 0.511 225 V N 1.662 121.557 119.914 -0.033 0.000 2.668 225 V HA 0.721 4.841 4.120 0.000 0.000 0.304 225 V C -0.261 175.771 176.094 -0.103 0.000 1.071 225 V CA -0.305 61.964 62.300 -0.051 0.000 0.894 225 V CB 1.967 33.727 31.823 -0.105 0.000 1.008 225 V HN 1.102 nan 8.190 nan 0.000 0.425 226 S N 2.894 118.572 115.700 -0.037 0.000 2.745 226 S HA 0.453 4.923 4.470 0.000 0.000 0.306 226 S C 0.454 174.950 174.600 -0.173 0.000 1.137 226 S CA -0.270 57.898 58.200 -0.055 0.000 0.900 226 S CB 2.202 65.547 63.200 0.242 0.000 1.176 226 S HN 0.754 nan 8.310 nan 0.000 0.520 227 Q N 0.545 120.242 119.800 -0.172 0.000 2.378 227 Q HA -0.013 4.327 4.340 0.000 0.000 0.205 227 Q C 0.915 176.801 176.000 -0.190 0.000 0.954 227 Q CA 1.859 57.518 55.803 -0.241 0.000 0.901 227 Q CB -0.133 28.472 28.738 -0.222 0.000 0.981 227 Q HN 0.758 nan 8.270 nan 0.000 0.483 228 D N -0.516 119.811 120.400 -0.122 0.000 2.352 228 D HA -0.131 4.509 4.640 0.000 0.000 0.232 228 D C -0.262 175.997 176.300 -0.069 0.000 1.055 228 D CA 0.180 54.122 54.000 -0.097 0.000 0.891 228 D CB -0.216 40.544 40.800 -0.065 0.000 0.897 228 D HN 0.268 nan 8.370 nan 0.000 0.529 229 R N -0.920 119.536 120.500 -0.072 0.000 3.651 229 R HA -0.140 4.200 4.340 0.000 0.000 0.292 229 R C -0.359 175.978 176.300 0.063 0.000 1.161 229 R CA 1.174 57.265 56.100 -0.014 0.000 0.787 229 R CB -3.063 27.260 30.300 0.039 0.000 1.249 229 R HN 0.575 nan 8.270 nan 0.000 0.476 230 T N -3.592 110.944 114.554 -0.030 0.000 2.893 230 T HA 0.570 4.920 4.350 0.000 0.000 0.291 230 T C -0.131 174.481 174.700 -0.146 0.000 1.028 230 T CA -0.765 61.306 62.100 -0.047 0.000 0.995 230 T CB 2.440 71.202 68.868 -0.177 0.000 1.051 230 T HN 0.299 nan 8.240 nan 0.000 0.470 231 C N 4.264 123.455 119.300 -0.182 0.000 2.351 231 C HA 0.805 5.265 4.460 0.000 0.000 0.326 231 C C -0.464 174.360 174.990 -0.276 0.000 1.272 231 C CA -0.859 58.017 59.018 -0.236 0.000 1.650 231 C CB -1.326 26.173 27.740 -0.400 0.000 2.257 231 C HN 0.914 nan 8.230 nan 0.000 0.505 232 I N 6.425 126.867 120.570 -0.212 0.000 2.436 232 I HA 0.394 4.564 4.170 0.000 0.000 0.289 232 I C -0.680 175.197 176.117 -0.399 0.000 1.010 232 I CA -0.495 60.573 61.300 -0.385 0.000 1.098 232 I CB 1.709 39.410 38.000 -0.499 0.000 1.266 232 I HN 0.496 nan 8.210 nan 0.000 0.434 233 I N 5.632 125.941 120.570 -0.434 0.000 2.315 233 I HA 0.179 4.349 4.170 0.000 0.000 0.291 233 I C -0.884 175.102 176.117 -0.219 0.000 1.006 233 I CA 0.072 61.245 61.300 -0.212 0.000 1.265 233 I CB 0.492 38.377 38.000 -0.192 0.000 1.387 233 I HN 0.345 nan 8.210 nan 0.000 0.475 234 W N 5.616 126.987 121.300 0.119 0.000 2.361 234 W HA 0.584 5.244 4.660 0.000 0.000 0.309 234 W C 0.109 176.798 176.519 0.282 0.000 1.122 234 W CA -0.617 56.839 57.345 0.185 0.000 1.208 234 W CB 1.264 30.750 29.460 0.045 0.000 1.246 234 W HN 0.421 nan 8.180 nan 0.000 0.490 235 T N 0.240 115.017 114.554 0.372 0.000 2.885 235 T HA 0.533 4.883 4.350 0.000 0.000 0.285 235 T C -0.870 173.665 174.700 -0.274 0.000 1.019 235 T CA -1.061 61.022 62.100 -0.029 0.000 1.010 235 T CB 2.181 70.927 68.868 -0.204 0.000 1.022 235 T HN 0.479 nan 8.240 nan 0.000 0.466 236 Q N 1.046 120.462 119.800 -0.640 0.000 2.303 236 Q HA 0.225 4.565 4.340 0.000 0.000 0.267 236 Q C -0.437 175.293 176.000 -0.451 0.000 1.011 236 Q CA -0.623 54.683 55.803 -0.828 0.000 0.740 236 Q CB 1.441 29.188 28.738 -1.651 0.000 1.250 236 Q HN 0.691 nan 8.270 nan 0.000 0.458 237 D N 1.835 122.052 120.400 -0.304 0.000 2.178 237 D HA -0.091 4.550 4.640 0.000 0.000 0.201 237 D C 0.025 176.243 176.300 -0.138 0.000 0.980 237 D CA 1.339 55.231 54.000 -0.179 0.000 0.842 237 D CB 0.321 41.048 40.800 -0.123 0.000 0.948 237 D HN 0.643 nan 8.370 nan 0.000 0.472 238 N N -0.456 118.145 118.700 -0.165 0.000 2.591 238 N HA 0.065 4.805 4.740 0.000 0.000 0.263 238 N C -0.783 174.658 175.510 -0.114 0.000 1.308 238 N CA -0.634 52.354 53.050 -0.102 0.000 0.837 238 N CB 2.130 40.577 38.487 -0.067 0.000 1.548 238 N HN -0.150 nan 8.380 nan 0.000 0.493 239 E N 0.936 121.110 120.200 -0.042 0.000 2.442 239 E HA -0.105 4.245 4.350 0.000 0.000 0.262 239 E C -0.118 176.471 176.600 -0.018 0.000 1.004 239 E CA 0.601 56.999 56.400 -0.003 0.000 0.928 239 E CB 0.424 30.148 29.700 0.040 0.000 0.937 239 E HN 0.696 nan 8.360 nan 0.000 0.446 240 Q N 1.470 121.272 119.800 0.004 0.000 0.481 240 Q HA -0.212 4.128 4.340 0.000 0.000 0.316 240 Q C 0.083 176.047 176.000 -0.059 0.000 1.083 240 Q CA 0.841 56.642 55.803 -0.003 0.000 0.307 240 Q CB -1.672 27.067 28.738 0.001 0.000 5.524 240 Q HN 1.347 nan 8.270 nan 0.000 0.325 241 G N -1.382 107.395 108.800 -0.039 0.000 2.750 241 G HA2 -0.047 3.913 3.960 0.000 0.000 0.228 241 G HA3 -0.047 3.913 3.960 0.000 0.000 0.228 241 G C -2.334 172.515 174.900 -0.084 0.000 1.367 241 G CA -0.285 44.779 45.100 -0.060 0.000 0.871 241 G HN 1.080 nan 8.290 nan 0.000 0.560 242 P HA 0.478 nan 4.420 nan 0.000 0.277 242 P C -0.963 176.280 177.300 -0.096 0.000 1.240 242 P CA -0.387 62.705 63.100 -0.014 0.000 0.798 242 P CB 0.589 32.297 31.700 0.013 0.000 0.979 243 W N 1.579 122.904 121.300 0.041 0.000 2.349 243 W HA 0.375 5.035 4.660 0.000 0.000 0.309 243 W C 0.177 176.801 176.519 0.175 0.000 1.083 243 W CA -0.377 57.022 57.345 0.091 0.000 1.224 243 W CB 1.402 30.900 29.460 0.064 0.000 1.256 243 W HN 0.110 nan 8.180 nan 0.000 0.461 244 K N 3.251 123.851 120.400 0.332 0.000 2.248 244 K HA 0.191 4.511 4.320 0.000 0.000 0.281 244 K C -0.066 176.633 176.600 0.166 0.000 1.054 244 K CA -0.653 55.756 56.287 0.204 0.000 0.903 244 K CB 0.928 33.473 32.500 0.075 0.000 1.077 244 K HN 0.197 nan 8.250 nan 0.000 0.474 245 K N 1.708 122.127 120.400 0.031 0.000 2.350 245 K HA 0.164 4.484 4.320 0.000 0.000 0.279 245 K C -0.886 175.578 176.600 -0.226 0.000 1.027 245 K CA 0.229 56.312 56.287 -0.340 0.000 0.969 245 K CB 0.479 32.783 32.500 -0.326 0.000 0.954 245 K HN 0.529 nan 8.250 nan 0.000 0.474 246 T N 4.703 119.072 114.554 -0.308 0.000 3.050 246 T HA 0.190 4.540 4.350 0.000 0.000 0.310 246 T C -0.537 174.024 174.700 -0.232 0.000 0.978 246 T CA -0.685 61.328 62.100 -0.146 0.000 1.013 246 T CB 0.600 69.499 68.868 0.052 0.000 1.000 246 T HN 0.500 nan 8.240 nan 0.000 0.447 247 L N 4.672 125.779 121.223 -0.194 0.000 2.433 247 L HA 0.185 4.525 4.340 0.000 0.000 0.275 247 L C 1.524 178.284 176.870 -0.183 0.000 1.128 247 L CA -0.319 54.392 54.840 -0.216 0.000 0.875 247 L CB 0.648 42.604 42.059 -0.171 0.000 1.171 247 L HN 0.660 nan 8.230 nan 0.000 0.463 248 L N 5.517 126.563 121.223 -0.295 0.000 1.978 248 L HA -0.188 4.152 4.340 0.000 0.000 0.218 248 L C 0.859 177.544 176.870 -0.307 0.000 1.075 248 L CA 1.959 56.550 54.840 -0.416 0.000 0.767 248 L CB -0.156 41.513 42.059 -0.650 0.000 0.890 248 L HN 0.675 nan 8.230 nan 0.000 0.434 249 K N -1.931 118.311 120.400 -0.264 0.000 2.426 249 K HA 0.299 4.619 4.320 0.000 0.000 0.251 249 K C 0.432 176.953 176.600 -0.131 0.000 0.941 249 K CA -0.574 55.609 56.287 -0.173 0.000 0.808 249 K CB 1.429 33.799 32.500 -0.216 0.000 1.265 249 K HN 0.027 nan 8.250 nan 0.000 0.432 250 E N 0.823 120.971 120.200 -0.086 0.000 2.118 250 E HA -0.168 4.182 4.350 0.000 0.000 0.195 250 E C -0.517 176.030 176.600 -0.088 0.000 0.992 250 E CA 1.460 57.815 56.400 -0.075 0.000 0.804 250 E CB 0.085 29.757 29.700 -0.047 0.000 0.741 250 E HN 0.570 nan 8.360 nan 0.000 0.458 251 E N 1.008 121.141 120.200 -0.111 0.000 2.242 251 E HA 0.236 4.586 4.350 0.000 0.000 0.275 251 E C -0.618 175.897 176.600 -0.142 0.000 1.002 251 E CA -0.453 55.880 56.400 -0.113 0.000 0.841 251 E CB 0.938 30.571 29.700 -0.113 0.000 1.109 251 E HN -0.100 nan 8.360 nan 0.000 0.394 252 K N 1.450 121.802 120.400 -0.081 0.000 2.355 252 K HA 0.173 4.493 4.320 0.000 0.000 0.270 252 K C -0.370 176.213 176.600 -0.027 0.000 1.003 252 K CA -0.231 56.049 56.287 -0.011 0.000 0.957 252 K CB 0.305 32.807 32.500 0.003 0.000 0.939 252 K HN 0.333 nan 8.250 nan 0.000 0.482 253 F N 3.037 122.967 119.950 -0.034 0.000 2.496 253 F HA 0.036 4.563 4.527 0.000 0.000 0.344 253 F C -0.799 175.004 175.800 0.004 0.000 1.155 253 F CA -1.614 56.387 58.000 0.002 0.000 1.302 253 F CB 0.071 39.076 39.000 0.007 0.000 1.159 253 F HN 0.504 nan 8.300 nan 0.000 0.595 254 P HA -0.143 nan 4.420 nan 0.000 0.216 254 P C -0.072 177.295 177.300 0.112 0.000 1.150 254 P CA 1.497 64.663 63.100 0.110 0.000 0.837 254 P CB 0.299 32.058 31.700 0.099 0.000 0.786 255 D N -2.271 118.217 120.400 0.147 0.000 2.592 255 D HA 0.226 4.866 4.640 0.000 0.000 0.263 255 D C -0.918 175.422 176.300 0.068 0.000 1.132 255 D CA -1.014 53.053 54.000 0.112 0.000 0.996 255 D CB 1.688 42.573 40.800 0.141 0.000 1.442 255 D HN -0.391 nan 8.370 nan 0.000 0.486 256 V N 2.007 121.928 119.914 0.012 0.000 2.509 256 V HA 0.060 4.180 4.120 0.000 0.000 0.297 256 V C 0.337 176.268 176.094 -0.272 0.000 1.014 256 V CA 0.226 62.404 62.300 -0.203 0.000 1.127 256 V CB -0.239 31.355 31.823 -0.382 0.000 0.925 256 V HN 0.304 nan 8.190 nan 0.000 0.480 257 L N 4.977 126.012 121.223 -0.313 0.000 2.380 257 L HA 0.182 4.522 4.340 0.000 0.000 0.273 257 L C 0.434 177.097 176.870 -0.344 0.000 1.138 257 L CA 0.287 54.968 54.840 -0.265 0.000 0.832 257 L CB 0.598 42.451 42.059 -0.343 0.000 1.124 257 L HN 0.728 nan 8.230 nan 0.000 0.454 258 W N 1.287 122.548 121.300 -0.065 0.000 2.904 258 W HA 0.247 4.907 4.660 0.000 0.000 0.265 258 W C 0.697 177.190 176.519 -0.044 0.000 1.138 258 W CA -0.265 57.056 57.345 -0.040 0.000 1.455 258 W CB 0.635 30.085 29.460 -0.016 0.000 0.924 258 W HN 0.298 nan 8.180 nan 0.000 0.619 259 R N 0.299 120.890 120.500 0.151 0.000 2.764 259 R HA 0.778 5.118 4.340 0.000 0.000 0.270 259 R C -1.264 175.031 176.300 -0.007 0.000 1.014 259 R CA -0.899 55.251 56.100 0.083 0.000 0.904 259 R CB 1.447 31.812 30.300 0.108 0.000 1.236 259 R HN -0.188 nan 8.270 nan 0.000 0.466 260 A N 0.373 123.179 122.820 -0.025 0.000 2.513 260 A HA 0.574 4.894 4.320 0.000 0.000 0.296 260 A C -1.295 176.226 177.584 -0.106 0.000 1.052 260 A CA -0.451 51.511 52.037 -0.124 0.000 0.714 260 A CB 1.949 20.831 19.000 -0.198 0.000 1.279 260 A HN 0.482 nan 8.150 nan 0.000 0.397 261 S N 1.137 116.739 115.700 -0.163 0.000 2.536 261 S HA 0.768 5.238 4.470 0.000 0.000 0.287 261 S C -1.401 173.122 174.600 -0.128 0.000 1.101 261 S CA -0.344 57.830 58.200 -0.045 0.000 0.950 261 S CB 0.590 63.827 63.200 0.061 0.000 1.056 261 S HN 0.608 nan 8.310 nan 0.000 0.481 262 W N 2.380 123.773 121.300 0.155 0.000 2.436 262 W HA 0.533 5.193 4.660 0.000 0.000 0.347 262 W C 0.566 177.172 176.519 0.144 0.000 1.136 262 W CA -0.656 56.784 57.345 0.158 0.000 1.286 262 W CB 1.134 30.706 29.460 0.187 0.000 1.253 262 W HN 0.717 nan 8.180 nan 0.000 0.617 263 S N 1.436 117.390 115.700 0.424 0.000 2.562 263 S HA 0.244 4.714 4.470 0.000 0.000 0.275 263 S C 0.727 175.472 174.600 0.242 0.000 1.281 263 S CA -0.703 57.658 58.200 0.269 0.000 1.045 263 S CB 0.736 64.070 63.200 0.224 0.000 0.962 263 S HN 0.562 nan 8.310 nan 0.000 0.503 264 L N 1.634 122.962 121.223 0.176 0.000 2.129 264 L HA -0.032 4.308 4.340 0.000 0.000 0.212 264 L C 1.192 178.134 176.870 0.120 0.000 1.087 264 L CA 0.978 55.902 54.840 0.141 0.000 0.757 264 L CB -1.043 41.073 42.059 0.094 0.000 0.896 264 L HN 0.932 nan 8.230 nan 0.000 0.434 265 S N -2.342 113.426 115.700 0.114 0.000 2.537 265 S HA 0.691 5.161 4.470 0.000 0.000 0.270 265 S C 0.039 174.701 174.600 0.104 0.000 1.142 265 S CA -0.147 58.111 58.200 0.096 0.000 0.870 265 S CB 2.253 65.495 63.200 0.070 0.000 1.112 265 S HN 0.295 nan 8.310 nan 0.000 0.466 266 G N 1.832 110.688 108.800 0.092 0.000 2.436 266 G HA2 -0.157 3.803 3.960 0.000 0.000 0.204 266 G HA3 -0.157 3.803 3.960 0.000 0.000 0.204 266 G C 0.248 175.217 174.900 0.115 0.000 1.026 266 G CA 0.235 45.392 45.100 0.095 0.000 0.658 266 G HN 1.890 nan 8.290 nan 0.000 0.499 267 N N -0.859 117.945 118.700 0.174 0.000 2.806 267 N HA -0.114 4.626 4.740 0.000 0.000 0.248 267 N C -0.431 175.388 175.510 0.516 0.000 1.081 267 N CA 1.047 54.250 53.050 0.256 0.000 0.680 267 N CB -1.248 37.204 38.487 -0.058 0.000 0.941 267 N HN 1.171 nan 8.380 nan 0.000 0.554 268 V N 1.295 121.503 119.914 0.490 0.000 2.459 268 V HA 0.532 4.652 4.120 0.000 0.000 0.295 268 V C 0.343 176.587 176.094 0.251 0.000 1.029 268 V CA -0.940 61.592 62.300 0.387 0.000 0.874 268 V CB 1.678 33.644 31.823 0.237 0.000 0.985 268 V HN 0.285 nan 8.190 nan 0.000 0.438 269 L N 4.681 125.976 121.223 0.120 0.000 2.276 269 L HA 0.755 5.095 4.340 0.000 0.000 0.286 269 L C 0.354 177.211 176.870 -0.021 0.000 1.061 269 L CA -0.175 54.531 54.840 -0.224 0.000 0.807 269 L CB 1.021 42.881 42.059 -0.332 0.000 1.177 269 L HN 0.774 nan 8.230 nan 0.000 0.429 270 A N 5.987 128.747 122.820 -0.101 0.000 2.399 270 A HA 0.590 4.910 4.320 0.000 0.000 0.327 270 A C -0.902 176.665 177.584 -0.028 0.000 1.367 270 A CA -0.481 51.553 52.037 -0.007 0.000 0.842 270 A CB 0.118 19.127 19.000 0.015 0.000 1.142 270 A HN 0.594 nan 8.150 nan 0.000 0.495 271 L N 1.584 122.826 121.223 0.032 0.000 2.375 271 L HA 0.557 4.897 4.340 0.000 0.000 0.271 271 L C 0.331 177.216 176.870 0.026 0.000 1.107 271 L CA 0.685 55.518 54.840 -0.012 0.000 0.806 271 L CB 1.887 43.932 42.059 -0.023 0.000 1.146 271 L HN 0.541 nan 8.230 nan 0.000 0.447 272 S N 1.724 117.435 115.700 0.019 0.000 2.745 272 S HA 0.615 5.085 4.470 0.000 0.000 0.283 272 S C 0.114 174.787 174.600 0.122 0.000 1.170 272 S CA -0.712 57.533 58.200 0.076 0.000 1.119 272 S CB 1.153 64.408 63.200 0.092 0.000 1.035 272 S HN 0.838 nan 8.310 nan 0.000 0.483 273 G N 1.273 110.140 108.800 0.111 0.000 2.580 273 G HA2 0.494 4.454 3.960 0.000 0.000 0.278 273 G HA3 0.494 4.454 3.960 0.000 0.000 0.278 273 G C 0.995 176.074 174.900 0.298 0.000 1.212 273 G CA -0.326 44.871 45.100 0.161 0.000 0.939 273 G HN 0.681 nan 8.290 nan 0.000 0.513 274 G N -0.334 108.690 108.800 0.373 0.000 2.448 274 G HA2 -0.118 3.842 3.960 0.000 0.000 0.218 274 G HA3 -0.118 3.842 3.960 0.000 0.000 0.218 274 G C 1.118 176.136 174.900 0.198 0.000 1.135 274 G CA 1.161 46.492 45.100 0.385 0.000 0.784 274 G HN 0.680 nan 8.290 nan 0.000 0.543 275 D N 0.001 120.502 120.400 0.169 0.000 2.348 275 D HA -0.055 4.585 4.640 0.000 0.000 0.248 275 D C 0.815 177.173 176.300 0.097 0.000 1.142 275 D CA -0.112 53.962 54.000 0.122 0.000 0.904 275 D CB -1.260 39.614 40.800 0.124 0.000 0.901 275 D HN 0.340 nan 8.370 nan 0.000 0.523 276 N N -1.331 117.425 118.700 0.093 0.000 2.708 276 N HA -0.259 4.481 4.740 0.000 0.000 0.251 276 N C -0.795 174.752 175.510 0.062 0.000 1.123 276 N CA 0.881 53.968 53.050 0.061 0.000 0.739 276 N CB -0.514 37.995 38.487 0.036 0.000 1.113 276 N HN 0.158 nan 8.380 nan 0.000 0.561 277 K N -0.064 120.388 120.400 0.087 0.000 2.221 277 K HA 0.582 4.902 4.320 0.000 0.000 0.258 277 K C -0.956 175.699 176.600 0.092 0.000 0.944 277 K CA -0.693 55.645 56.287 0.084 0.000 0.823 277 K CB 1.634 34.195 32.500 0.102 0.000 1.113 277 K HN -0.015 nan 8.250 nan 0.000 0.431 278 V N 3.269 123.224 119.914 0.067 0.000 2.481 278 V HA 0.503 4.623 4.120 0.000 0.000 0.286 278 V C -0.305 175.825 176.094 0.059 0.000 1.042 278 V CA -0.668 61.670 62.300 0.065 0.000 0.928 278 V CB 1.491 33.338 31.823 0.041 0.000 0.986 278 V HN 0.976 nan 8.190 nan 0.000 0.462 279 T N 3.220 117.830 114.554 0.094 0.000 2.848 279 T HA 0.774 5.124 4.350 0.000 0.000 0.285 279 T C -0.911 173.757 174.700 -0.053 0.000 0.995 279 T CA -0.679 61.433 62.100 0.021 0.000 0.970 279 T CB 1.236 70.274 68.868 0.284 0.000 0.976 279 T HN 0.342 nan 8.240 nan 0.000 0.441 280 L N 2.787 123.846 121.223 -0.274 0.000 2.322 280 L HA 0.717 5.057 4.340 0.000 0.000 0.281 280 L C -1.066 175.617 176.870 -0.311 0.000 1.014 280 L CA -0.868 53.882 54.840 -0.151 0.000 0.815 280 L CB 1.199 43.218 42.059 -0.066 0.000 1.247 280 L HN 0.672 nan 8.230 nan 0.000 0.421 281 W N 2.572 123.943 121.300 0.119 0.000 2.864 281 W HA 0.664 5.324 4.660 0.000 0.000 0.343 281 W C -0.440 176.300 176.519 0.369 0.000 1.109 281 W CA -0.665 56.822 57.345 0.238 0.000 1.192 281 W CB 1.860 31.468 29.460 0.247 0.000 1.426 281 W HN 0.338 nan 8.180 nan 0.000 0.529 282 K N -0.164 120.609 120.400 0.622 0.000 2.444 282 K HA 0.672 4.992 4.320 0.000 0.000 0.252 282 K C -1.096 175.504 176.600 -0.000 0.000 0.993 282 K CA -1.093 55.409 56.287 0.357 0.000 0.847 282 K CB 2.536 35.128 32.500 0.153 0.000 1.340 282 K HN 0.449 nan 8.250 nan 0.000 0.446 283 E N 0.656 120.537 120.200 -0.531 0.000 2.313 283 E HA 0.142 4.492 4.350 0.000 0.000 0.272 283 E C -0.952 175.426 176.600 -0.371 0.000 1.038 283 E CA -0.625 55.228 56.400 -0.912 0.000 0.863 283 E CB 0.884 30.015 29.700 -0.949 0.000 1.060 283 E HN 0.680 nan 8.360 nan 0.000 0.402 284 N N 2.023 120.539 118.700 -0.306 0.000 2.653 284 N HA 0.158 4.898 4.740 0.000 0.000 0.294 284 N C 0.379 175.826 175.510 -0.106 0.000 1.305 284 N CA -0.657 52.310 53.050 -0.138 0.000 0.827 284 N CB 0.443 38.891 38.487 -0.065 0.000 1.415 284 N HN 0.450 nan 8.380 nan 0.000 0.546 285 L N -0.518 120.671 121.223 -0.056 0.000 2.129 285 L HA -0.142 4.198 4.340 0.000 0.000 0.212 285 L C 1.525 178.378 176.870 -0.028 0.000 1.087 285 L CA 1.369 56.188 54.840 -0.035 0.000 0.757 285 L CB -0.331 41.716 42.059 -0.019 0.000 0.896 285 L HN 0.621 nan 8.230 nan 0.000 0.434 286 E N -0.498 119.687 120.200 -0.026 0.000 2.285 286 E HA -0.026 4.325 4.350 0.000 0.000 0.194 286 E C 1.691 178.284 176.600 -0.011 0.000 0.997 286 E CA 0.916 57.310 56.400 -0.011 0.000 0.845 286 E CB 0.007 29.708 29.700 0.001 0.000 0.782 286 E HN 0.502 nan 8.360 nan 0.000 0.491 287 G N 0.899 109.675 108.800 -0.040 0.000 2.163 287 G HA2 -0.237 3.724 3.960 0.000 0.000 0.213 287 G HA3 -0.237 3.724 3.960 0.000 0.000 0.213 287 G C 0.389 175.277 174.900 -0.019 0.000 0.991 287 G CA 0.311 45.392 45.100 -0.031 0.000 0.653 287 G HN 0.214 nan 8.290 nan 0.000 0.518 288 K N -1.147 119.234 120.400 -0.032 0.000 2.526 288 K HA 0.804 5.124 4.320 0.000 0.000 0.256 288 K C -0.504 176.055 176.600 -0.068 0.000 1.035 288 K CA -0.512 55.828 56.287 0.087 0.000 1.011 288 K CB 0.579 33.148 32.500 0.115 0.000 1.343 288 K HN 0.201 nan 8.250 nan 0.000 0.510 289 W N 0.696 122.061 121.300 0.107 0.000 2.844 289 W HA 0.395 5.055 4.660 0.000 0.000 0.340 289 W C -0.643 176.080 176.519 0.339 0.000 1.093 289 W CA -0.459 57.006 57.345 0.199 0.000 1.212 289 W CB 1.333 30.874 29.460 0.135 0.000 1.422 289 W HN 0.516 nan 8.180 nan 0.000 0.515 290 E N 1.090 121.656 120.200 0.610 0.000 2.429 290 E HA 0.584 4.934 4.350 0.000 0.000 0.276 290 E C -2.865 173.898 176.600 0.272 0.000 0.953 290 E CA -2.558 54.111 56.400 0.449 0.000 0.787 290 E CB 2.074 31.897 29.700 0.205 0.000 1.307 290 E HN -0.089 nan 8.360 nan 0.000 0.458 291 P HA 0.111 nan 4.420 nan 0.000 0.266 291 P C -1.063 176.164 177.300 -0.122 0.000 1.193 291 P CA 0.410 63.315 63.100 -0.325 0.000 0.770 291 P CB 0.727 32.245 31.700 -0.303 0.000 0.836 292 A N 0.000 122.736 122.820 -0.140 0.000 2.254 292 A HA 0.000 4.320 4.320 0.000 0.000 0.244 292 A CA 0.000 52.014 52.037 -0.039 0.000 0.836 292 A CB 0.000 19.024 19.000 0.040 0.000 0.831 292 A HN 0.000 nan 8.150 nan 0.000 0.486