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 3mek_1_A DATA FIRST_RESID 3 DATA SEQUENCE PLKVEKFATA NRGNGLRAVT PLRPGELLFR SDPLAYTVCK GSRGVVCDRC DATA SEQUENCE LLGKEKLXRC SQCRVAKYCS AKCQKKAWPD HKRECKCLKS CKPRYPPDSV DATA SEQUENCE RLLGRVVFKL XDGAPSESEK LYSFYDLESN INKLTEDRKE GLRQLVXTFQ DATA SEQUENCE HFXREEIQDA SQLPPAFDLF EAFAKVICNS FTICNAEXQE VGVGLYPSIS DATA SEQUENCE LLNHSCDPNC SIVFNGPHLL LRAVRDIEVG EELTICYLDX LXTSEERRKQ DATA SEQUENCE LRDQYCFECD CFRCQTQDKD ADXLTGDEQV WKEVQESLKK IEELKAHWKW DATA SEQUENCE EQVLAXCQAI ISSNSERLPD INIYQLKVLD CAXDACINLG LLEEALFYGT DATA SEQUENCE RTXEPYRIFF PGSHPVRGVQ VXKVGKLQLH QGXFPQAXKN LRLAFDIXRV DATA SEQUENCE THGREHSLIE DLILLLEECD ANI 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 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.311 177.300 0.019 0.000 1.155 3 P CA 0.000 63.106 63.100 0.011 0.000 0.800 3 P CB 0.000 31.706 31.700 0.010 0.000 0.726 4 L N 1.452 122.699 121.223 0.040 0.000 2.456 4 L HA 0.214 4.555 4.340 0.003 0.000 0.272 4 L C 1.520 178.419 176.870 0.048 0.000 1.189 4 L CA 0.035 54.916 54.840 0.067 0.000 0.846 4 L CB 0.305 42.430 42.059 0.110 0.000 1.111 4 L HN 0.426 nan 8.230 nan 0.000 0.475 5 K N 1.897 122.329 120.400 0.053 0.000 2.374 5 K HA 0.132 4.454 4.320 0.003 0.000 0.196 5 K C -0.234 176.380 176.600 0.023 0.000 1.023 5 K CA 0.041 56.345 56.287 0.028 0.000 1.103 5 K CB 0.464 32.977 32.500 0.021 0.000 0.848 5 K HN 0.545 nan 8.250 nan 0.000 0.528 6 V N -0.895 119.047 119.914 0.047 0.000 3.001 6 V HA 0.537 4.659 4.120 0.003 0.000 0.314 6 V C -1.274 174.838 176.094 0.030 0.000 1.099 6 V CA -1.032 61.284 62.300 0.026 0.000 0.989 6 V CB 1.979 33.823 31.823 0.034 0.000 1.040 6 V HN 0.240 nan 8.190 nan 0.000 0.434 7 E N 1.378 121.584 120.200 0.010 0.000 2.356 7 E HA 0.451 4.803 4.350 0.003 0.000 0.275 7 E C -1.214 175.428 176.600 0.070 0.000 0.904 7 E CA -1.060 55.358 56.400 0.031 0.000 0.757 7 E CB 2.565 32.278 29.700 0.021 0.000 1.232 7 E HN 0.804 nan 8.360 nan 0.000 0.442 8 K N 2.880 123.319 120.400 0.065 0.000 2.401 8 K HA 0.237 4.558 4.320 0.003 0.000 0.278 8 K C -1.022 175.706 176.600 0.212 0.000 1.018 8 K CA -0.115 56.218 56.287 0.076 0.000 0.981 8 K CB 0.271 32.764 32.500 -0.011 0.000 0.933 8 K HN 0.524 nan 8.250 nan 0.000 0.477 9 F N 0.521 120.425 119.950 -0.078 0.000 2.662 9 F HA 0.638 5.168 4.527 0.004 0.000 0.312 9 F C -1.409 174.359 175.800 -0.053 0.000 1.113 9 F CA -1.414 56.556 58.000 -0.050 0.000 0.951 9 F CB 1.049 40.023 39.000 -0.042 0.000 1.344 9 F HN 0.425 nan 8.300 nan 0.000 0.462 10 A N 2.178 124.878 122.820 -0.201 0.000 2.309 10 A HA 0.568 4.890 4.320 0.003 0.000 0.290 10 A C 0.186 177.503 177.584 -0.444 0.000 1.206 10 A CA 0.078 51.928 52.037 -0.312 0.000 0.850 10 A CB -0.156 18.782 19.000 -0.104 0.000 1.118 10 A HN 0.984 nan 8.150 nan 0.000 0.523 11 T N -0.328 113.875 114.554 -0.586 0.000 2.847 11 T HA 0.534 4.885 4.350 0.003 0.000 0.279 11 T C 1.326 175.934 174.700 -0.154 0.000 0.984 11 T CA -0.033 61.831 62.100 -0.393 0.000 0.988 11 T CB 1.310 69.949 68.868 -0.382 0.000 1.040 11 T HN 1.024 nan 8.240 nan 0.000 0.528 12 A N 1.789 124.572 122.820 -0.063 0.000 1.898 12 A HA 0.001 4.322 4.320 0.003 0.000 0.216 12 A C 1.688 179.243 177.584 -0.047 0.000 1.181 12 A CA 1.621 53.638 52.037 -0.034 0.000 0.620 12 A CB -0.856 18.143 19.000 -0.002 0.000 0.819 12 A HN 1.017 nan 8.150 nan 0.000 0.442 13 N N -2.179 116.483 118.700 -0.063 0.000 2.217 13 N HA 0.077 4.819 4.740 0.003 0.000 0.239 13 N C 0.084 175.543 175.510 -0.085 0.000 1.330 13 N CA -0.085 52.931 53.050 -0.057 0.000 0.838 13 N CB 0.147 38.614 38.487 -0.032 0.000 1.287 13 N HN 0.516 nan 8.380 nan 0.000 0.498 14 R N -0.514 119.909 120.500 -0.128 0.000 2.688 14 R HA 0.555 4.897 4.340 0.003 0.000 0.396 14 R C 0.392 176.592 176.300 -0.168 0.000 1.081 14 R CA -0.189 55.814 56.100 -0.163 0.000 1.093 14 R CB -0.195 29.969 30.300 -0.226 0.000 1.338 14 R HN 0.080 nan 8.270 nan 0.000 0.613 15 G N 2.202 110.919 108.800 -0.138 0.000 2.547 15 G HA2 -0.378 3.584 3.960 0.003 0.000 0.271 15 G HA3 -0.378 3.584 3.960 0.003 0.000 0.271 15 G C -0.696 174.073 174.900 -0.217 0.000 1.209 15 G CA 0.144 45.168 45.100 -0.126 0.000 0.959 15 G HN 0.535 nan 8.290 nan 0.000 0.563 16 N N 0.674 119.256 118.700 -0.197 0.000 2.483 16 N HA 0.563 5.305 4.740 0.003 0.000 0.269 16 N C 0.440 175.713 175.510 -0.395 0.000 1.209 16 N CA 0.230 53.086 53.050 -0.323 0.000 0.969 16 N CB 1.432 39.754 38.487 -0.274 0.000 1.173 16 N HN 1.027 nan 8.380 nan 0.000 0.475 17 G N -0.129 108.361 108.800 -0.517 0.000 2.788 17 G HA2 0.588 4.550 3.960 0.003 0.000 0.293 17 G HA3 0.588 4.550 3.960 0.003 0.000 0.293 17 G C -1.668 173.232 174.900 0.001 0.000 1.392 17 G CA -0.565 44.359 45.100 -0.294 0.000 0.810 17 G HN 0.302 nan 8.290 nan 0.000 0.508 18 L N 0.370 121.709 121.223 0.193 0.000 2.346 18 L HA 0.742 5.084 4.340 0.003 0.000 0.274 18 L C -0.029 176.969 176.870 0.212 0.000 1.007 18 L CA -0.971 53.984 54.840 0.193 0.000 0.818 18 L CB 2.202 44.275 42.059 0.023 0.000 1.284 18 L HN 0.869 nan 8.230 nan 0.000 0.424 19 R N 2.220 122.715 120.500 -0.008 0.000 2.808 19 R HA 0.795 5.137 4.340 0.003 0.000 0.272 19 R C -1.085 175.121 176.300 -0.157 0.000 0.995 19 R CA -0.829 55.128 56.100 -0.239 0.000 0.917 19 R CB 1.735 31.562 30.300 -0.788 0.000 1.217 19 R HN 0.528 nan 8.270 nan 0.000 0.471 20 A N 1.538 124.273 122.820 -0.142 0.000 2.450 20 A HA 0.276 4.598 4.320 0.003 0.000 0.255 20 A C 1.134 178.661 177.584 -0.096 0.000 1.096 20 A CA -0.191 51.792 52.037 -0.090 0.000 0.778 20 A CB 0.521 19.476 19.000 -0.075 0.000 1.031 20 A HN 0.891 nan 8.150 nan 0.000 0.494 21 V N 1.032 120.911 119.914 -0.059 0.000 3.052 21 V HA 0.161 4.283 4.120 0.003 0.000 0.254 21 V C 0.804 176.873 176.094 -0.041 0.000 1.100 21 V CA 1.621 63.891 62.300 -0.050 0.000 1.112 21 V CB -1.228 30.580 31.823 -0.025 0.000 0.738 21 V HN 1.070 nan 8.190 nan 0.000 0.469 22 T N -2.838 111.695 114.554 -0.035 0.000 2.887 22 T HA 0.683 5.035 4.350 0.003 0.000 0.292 22 T C -3.290 171.390 174.700 -0.033 0.000 1.087 22 T CA -2.204 59.878 62.100 -0.030 0.000 1.009 22 T CB 1.580 70.436 68.868 -0.019 0.000 1.203 22 T HN 0.120 nan 8.240 nan 0.000 0.518 23 P HA 0.434 nan 4.420 nan 0.000 0.271 23 P C -0.971 176.313 177.300 -0.026 0.000 1.216 23 P CA -0.380 62.702 63.100 -0.030 0.000 0.776 23 P CB 0.301 31.986 31.700 -0.026 0.000 0.881 24 L N 1.415 122.621 121.223 -0.027 0.000 2.362 24 L HA 0.862 5.204 4.340 0.003 0.000 0.271 24 L C 0.868 177.725 176.870 -0.023 0.000 1.002 24 L CA -0.943 53.883 54.840 -0.023 0.000 0.818 24 L CB 1.735 43.779 42.059 -0.024 0.000 1.298 24 L HN 0.260 nan 8.230 nan 0.000 0.420 25 R N 1.979 122.467 120.500 -0.020 0.000 2.787 25 R HA 0.770 5.112 4.340 0.003 0.000 0.271 25 R C -2.848 173.439 176.300 -0.021 0.000 0.993 25 R CA -2.008 54.080 56.100 -0.019 0.000 0.993 25 R CB -0.079 30.212 30.300 -0.016 0.000 1.155 25 R HN 0.380 nan 8.270 nan 0.000 0.486 26 P HA 0.154 nan 4.420 nan 0.000 0.261 26 P C 0.821 178.103 177.300 -0.030 0.000 1.183 26 P CA 2.108 65.194 63.100 -0.025 0.000 0.761 26 P CB 0.944 32.632 31.700 -0.021 0.000 0.785 27 G N 1.989 110.768 108.800 -0.036 0.000 2.194 27 G HA2 -0.259 3.703 3.960 0.003 0.000 0.236 27 G HA3 -0.259 3.703 3.960 0.003 0.000 0.236 27 G C 0.219 175.099 174.900 -0.034 0.000 0.987 27 G CA -0.247 44.828 45.100 -0.041 0.000 0.635 27 G HN 0.586 nan 8.290 nan 0.000 0.520 28 E N 0.514 120.697 120.200 -0.027 0.000 2.366 28 E HA 0.375 4.726 4.350 0.003 0.000 0.266 28 E C 0.453 177.041 176.600 -0.020 0.000 1.015 28 E CA -0.665 55.722 56.400 -0.021 0.000 0.906 28 E CB 0.294 29.984 29.700 -0.017 0.000 0.979 28 E HN 0.348 nan 8.360 nan 0.000 0.443 29 L N 5.975 127.187 121.223 -0.018 0.000 2.410 29 L HA 0.074 4.416 4.340 0.003 0.000 0.273 29 L C -0.017 176.852 176.870 -0.001 0.000 1.144 29 L CA 0.637 55.467 54.840 -0.017 0.000 0.863 29 L CB 0.537 42.581 42.059 -0.024 0.000 1.140 29 L HN 0.754 nan 8.230 nan 0.000 0.463 30 L N 4.996 126.233 121.223 0.024 0.000 2.500 30 L HA 0.357 4.699 4.340 0.003 0.000 0.219 30 L C -0.183 176.793 176.870 0.177 0.000 1.057 30 L CA -0.007 54.876 54.840 0.072 0.000 0.854 30 L CB 0.130 42.226 42.059 0.061 0.000 1.078 30 L HN 0.508 nan 8.230 nan 0.000 0.480 31 F N 0.074 119.996 119.950 -0.048 0.000 2.688 31 F HA 0.466 4.995 4.527 0.003 0.000 0.308 31 F C -1.111 174.656 175.800 -0.056 0.000 1.117 31 F CA -0.811 57.165 58.000 -0.040 0.000 0.976 31 F CB 1.545 40.523 39.000 -0.037 0.000 1.291 31 F HN -0.237 nan 8.300 nan 0.000 0.439 32 R N 2.760 123.063 120.500 -0.329 0.000 2.599 32 R HA 0.752 5.094 4.340 0.003 0.000 0.295 32 R C -1.433 174.811 176.300 -0.094 0.000 0.963 32 R CA -1.168 54.845 56.100 -0.144 0.000 0.883 32 R CB 2.146 32.344 30.300 -0.169 0.000 1.171 32 R HN 0.530 nan 8.270 nan 0.000 0.450 33 S N 1.082 116.855 115.700 0.122 0.000 2.546 33 S HA 0.282 4.754 4.470 0.003 0.000 0.272 33 S C -1.352 173.432 174.600 0.308 0.000 1.140 33 S CA -0.835 57.523 58.200 0.263 0.000 0.920 33 S CB 1.349 64.838 63.200 0.481 0.000 1.083 33 S HN 0.467 nan 8.310 nan 0.000 0.476 34 D N 3.407 123.962 120.400 0.259 0.000 2.348 34 D HA 0.459 5.101 4.640 0.003 0.000 0.249 34 D C -2.391 173.962 176.300 0.088 0.000 1.110 34 D CA -1.246 52.885 54.000 0.218 0.000 0.967 34 D CB 0.690 41.587 40.800 0.161 0.000 1.139 34 D HN 0.285 nan 8.370 nan 0.000 0.466 35 P HA 0.052 nan 4.420 nan 0.000 0.274 35 P C 0.770 177.988 177.300 -0.137 0.000 1.231 35 P CA -0.516 62.253 63.100 -0.552 0.000 0.790 35 P CB 0.715 32.108 31.700 -0.512 0.000 0.951 36 L N 1.770 122.931 121.223 -0.103 0.000 2.056 36 L HA 0.151 4.492 4.340 0.003 0.000 0.207 36 L C 0.515 177.397 176.870 0.019 0.000 1.078 36 L CA 1.942 56.788 54.840 0.009 0.000 0.749 36 L CB -0.817 41.271 42.059 0.048 0.000 0.901 36 L HN 0.490 nan 8.230 nan 0.000 0.433 37 A N -2.381 120.447 122.820 0.013 0.000 2.594 37 A HA 0.610 4.932 4.320 0.003 0.000 0.295 37 A C -1.743 175.934 177.584 0.155 0.000 1.071 37 A CA -0.070 52.008 52.037 0.068 0.000 0.685 37 A CB 0.801 19.795 19.000 -0.011 0.000 1.285 37 A HN 0.408 nan 8.150 nan 0.000 0.405 38 Y N -1.498 118.789 120.300 -0.023 0.000 2.624 38 Y HA 0.860 5.412 4.550 0.003 0.000 0.334 38 Y C -0.645 175.279 175.900 0.040 0.000 1.155 38 Y CA -0.341 57.761 58.100 0.003 0.000 1.046 38 Y CB 1.200 39.653 38.460 -0.011 0.000 1.316 38 Y HN 1.003 nan 8.280 nan 0.000 0.457 39 T N 1.147 115.717 114.554 0.027 0.000 2.843 39 T HA 0.492 4.844 4.350 0.003 0.000 0.302 39 T C -1.702 173.045 174.700 0.079 0.000 1.232 39 T CA -0.584 61.487 62.100 -0.049 0.000 1.009 39 T CB 1.681 70.545 68.868 -0.006 0.000 1.254 39 T HN 1.037 nan 8.240 nan 0.000 0.504 40 V N 2.647 122.589 119.914 0.046 0.000 2.715 40 V HA 0.338 4.460 4.120 0.003 0.000 0.299 40 V C 0.671 176.802 176.094 0.062 0.000 1.054 40 V CA -0.318 62.017 62.300 0.058 0.000 1.077 40 V CB 0.068 31.889 31.823 -0.003 0.000 0.972 40 V HN 1.143 nan 8.190 nan 0.000 0.484 41 C N 6.700 126.033 119.300 0.055 0.000 2.656 41 C HA 0.199 4.660 4.460 0.003 0.000 0.391 41 C C 2.074 177.057 174.990 -0.011 0.000 1.300 41 C CA 0.078 59.120 59.018 0.040 0.000 2.302 41 C CB 0.650 28.410 27.740 0.033 0.000 2.655 41 C HN 1.085 nan 8.230 nan 0.000 0.656 42 K N 1.376 121.768 120.400 -0.013 0.000 2.063 42 K HA -0.131 4.191 4.320 0.003 0.000 0.208 42 K C 1.795 178.264 176.600 -0.218 0.000 1.048 42 K CA 2.226 58.464 56.287 -0.082 0.000 0.928 42 K CB -0.625 31.879 32.500 0.008 0.000 0.713 42 K HN 0.803 nan 8.250 nan 0.000 0.442 43 G N 0.360 108.970 108.800 -0.315 0.000 2.422 43 G HA2 -0.149 3.812 3.960 0.003 0.000 0.218 43 G HA3 -0.149 3.812 3.960 0.003 0.000 0.218 43 G C 1.257 176.014 174.900 -0.238 0.000 1.140 43 G CA 0.690 45.419 45.100 -0.619 0.000 0.775 43 G HN 0.394 nan 8.290 nan 0.000 0.545 44 S N -0.715 114.931 115.700 -0.089 0.000 2.535 44 S HA 0.183 4.655 4.470 0.003 0.000 0.214 44 S C 1.155 175.640 174.600 -0.192 0.000 0.980 44 S CA -0.682 57.475 58.200 -0.071 0.000 0.907 44 S CB 0.241 63.523 63.200 0.135 0.000 0.790 44 S HN 0.429 nan 8.310 nan 0.000 0.510 45 R N 1.269 121.657 120.500 -0.187 0.000 2.502 45 R HA 0.236 4.577 4.340 0.003 0.000 0.292 45 R C 1.228 177.387 176.300 -0.234 0.000 0.998 45 R CA 1.216 57.183 56.100 -0.222 0.000 1.056 45 R CB -0.275 29.836 30.300 -0.315 0.000 0.939 45 R HN 0.298 nan 8.270 nan 0.000 0.411 46 G N 2.222 110.887 108.800 -0.224 0.000 2.179 46 G HA2 -0.288 3.673 3.960 0.003 0.000 0.260 46 G HA3 -0.288 3.673 3.960 0.003 0.000 0.260 46 G C 0.388 175.142 174.900 -0.243 0.000 0.977 46 G CA 0.292 45.269 45.100 -0.205 0.000 0.641 46 G HN 0.501 nan 8.290 nan 0.000 0.533 47 V N -0.160 119.550 119.914 -0.339 0.000 3.048 47 V HA 0.358 4.480 4.120 0.003 0.000 0.241 47 V C 1.437 177.234 176.094 -0.494 0.000 1.129 47 V CA 1.331 63.315 62.300 -0.526 0.000 1.128 47 V CB 0.838 32.079 31.823 -0.969 0.000 0.849 47 V HN 1.094 nan 8.190 nan 0.000 0.475 48 V N -2.046 117.654 119.914 -0.357 0.000 2.815 48 V HA 0.561 4.683 4.120 0.003 0.000 0.314 48 V C -0.007 176.011 176.094 -0.127 0.000 1.064 48 V CA -1.389 60.792 62.300 -0.199 0.000 0.952 48 V CB 1.329 33.103 31.823 -0.082 0.000 1.020 48 V HN 0.229 nan 8.190 nan 0.000 0.439 49 C N 3.521 122.787 119.300 -0.057 0.000 2.590 49 C HA 0.152 4.613 4.460 0.003 0.000 0.411 49 C C 1.741 176.710 174.990 -0.036 0.000 1.420 49 C CA 0.728 59.727 59.018 -0.032 0.000 1.643 49 C CB -1.179 26.602 27.740 0.070 0.000 2.528 49 C HN 1.112 nan 8.230 nan 0.000 0.606 50 D N 1.624 121.913 120.400 -0.185 0.000 2.190 50 D HA -0.143 4.499 4.640 0.003 0.000 0.200 50 D C 2.331 178.666 176.300 0.059 0.000 0.992 50 D CA 1.579 55.477 54.000 -0.171 0.000 0.854 50 D CB -0.015 40.493 40.800 -0.487 0.000 0.936 50 D HN 0.763 nan 8.370 nan 0.000 0.462 51 R N -0.423 120.201 120.500 0.207 0.000 2.062 51 R HA 0.012 4.354 4.340 0.003 0.000 0.218 51 R C 2.131 178.607 176.300 0.295 0.000 1.161 51 R CA 1.261 57.550 56.100 0.314 0.000 0.994 51 R CB -0.294 30.201 30.300 0.325 0.000 0.888 51 R HN 0.409 nan 8.270 nan 0.000 0.442 52 C N 0.295 119.715 119.300 0.199 0.000 2.618 52 C HA 0.431 4.893 4.460 0.003 0.000 0.264 52 C C 1.213 176.272 174.990 0.116 0.000 1.334 52 C CA -0.545 58.555 59.018 0.136 0.000 1.731 52 C CB -0.891 26.924 27.740 0.125 0.000 1.852 52 C HN 0.683 nan 8.230 nan 0.000 0.566 53 L N -0.554 120.748 121.223 0.132 0.000 4.040 53 L HA -0.186 4.156 4.340 0.003 0.000 0.410 53 L C -0.239 176.704 176.870 0.121 0.000 1.187 53 L CA 0.253 55.165 54.840 0.121 0.000 0.956 53 L CB -2.099 40.037 42.059 0.128 0.000 2.022 53 L HN 0.514 nan 8.230 nan 0.000 0.897 54 L N 0.034 121.318 121.223 0.101 0.000 2.322 54 L HA 0.669 5.011 4.340 0.003 0.000 0.279 54 L C 1.282 178.184 176.870 0.053 0.000 1.036 54 L CA -0.078 54.827 54.840 0.107 0.000 0.807 54 L CB 1.354 43.474 42.059 0.102 0.000 1.226 54 L HN 0.081 nan 8.230 nan 0.000 0.433 55 G N 2.022 110.861 108.800 0.065 0.000 2.527 55 G HA2 0.356 4.318 3.960 0.003 0.000 0.248 55 G HA3 0.356 4.318 3.960 0.003 0.000 0.248 55 G C -0.570 174.319 174.900 -0.019 0.000 1.231 55 G CA -0.242 44.824 45.100 -0.056 0.000 0.838 55 G HN 0.504 nan 8.290 nan 0.000 0.570 56 K N 0.455 120.813 120.400 -0.070 0.000 2.569 56 K HA 0.400 4.721 4.320 0.003 0.000 0.259 56 K C 0.909 177.483 176.600 -0.043 0.000 0.932 56 K CA -0.032 56.241 56.287 -0.024 0.000 0.833 56 K CB 1.681 34.174 32.500 -0.012 0.000 1.340 56 K HN 0.600 nan 8.250 nan 0.000 0.429 57 E N 1.504 121.699 120.200 -0.007 0.000 2.118 57 E HA -0.128 4.224 4.350 0.003 0.000 0.195 57 E C 0.632 177.221 176.600 -0.019 0.000 0.992 57 E CA 2.120 58.517 56.400 -0.005 0.000 0.804 57 E CB -0.209 29.503 29.700 0.020 0.000 0.741 57 E HN 0.547 nan 8.360 nan 0.000 0.458 58 K N 0.153 120.545 120.400 -0.014 0.000 2.502 58 K HA 0.732 5.053 4.320 0.003 0.000 0.254 58 K C -0.471 176.121 176.600 -0.014 0.000 0.947 58 K CA -0.507 55.772 56.287 -0.014 0.000 0.834 58 K CB 0.882 33.382 32.500 0.000 0.000 1.112 58 K HN 0.305 nan 8.250 nan 0.000 0.427 62 C N 2.294 121.703 119.300 0.183 0.000 2.590 62 C HA 0.077 4.539 4.460 0.003 0.000 0.411 62 C C 2.058 177.136 174.990 0.146 0.000 1.420 62 C CA 0.863 60.013 59.018 0.219 0.000 1.643 62 C CB 0.216 28.150 27.740 0.324 0.000 2.528 62 C HN 0.913 nan 8.230 nan 0.000 0.606 63 S N 2.698 118.460 115.700 0.102 0.000 2.428 63 S HA -0.106 4.366 4.470 0.003 0.000 0.230 63 S C 1.801 176.447 174.600 0.077 0.000 1.014 63 S CA 1.464 59.703 58.200 0.065 0.000 0.957 63 S CB -0.224 62.990 63.200 0.024 0.000 0.784 63 S HN 0.938 nan 8.310 nan 0.000 0.499 64 Q N 0.056 119.923 119.800 0.112 0.000 1.965 64 Q HA -0.111 4.230 4.340 0.003 0.000 0.200 64 Q C 2.703 178.778 176.000 0.125 0.000 0.981 64 Q CA 1.992 57.865 55.803 0.118 0.000 0.834 64 Q CB -0.330 28.508 28.738 0.167 0.000 0.900 64 Q HN 0.891 nan 8.270 nan 0.000 0.426 65 C N -1.666 117.743 119.300 0.182 0.000 2.551 65 C HA 0.340 4.802 4.460 0.003 0.000 0.277 65 C C 1.019 176.091 174.990 0.137 0.000 1.349 65 C CA -0.345 58.773 59.018 0.165 0.000 1.750 65 C CB -0.390 27.487 27.740 0.229 0.000 2.058 65 C HN 0.565 nan 8.230 nan 0.000 0.518 66 R N -0.338 120.239 120.500 0.128 0.000 3.758 66 R HA -0.153 4.189 4.340 0.003 0.000 0.299 66 R C 0.599 176.941 176.300 0.069 0.000 1.182 66 R CA 0.532 56.682 56.100 0.083 0.000 0.809 66 R CB -1.959 28.378 30.300 0.061 0.000 1.249 66 R HN 0.604 nan 8.270 nan 0.000 0.497 67 V N -0.832 119.140 119.914 0.097 0.000 2.854 67 V HA 0.207 4.329 4.120 0.003 0.000 0.236 67 V C 1.176 177.265 176.094 -0.009 0.000 1.157 67 V CA 0.994 63.343 62.300 0.083 0.000 1.187 67 V CB 0.295 32.241 31.823 0.205 0.000 0.949 67 V HN 0.446 nan 8.190 nan 0.000 0.488 68 A N 1.362 124.160 122.820 -0.037 0.000 2.520 68 A HA 0.375 4.696 4.320 0.003 0.000 0.245 68 A C 0.046 177.373 177.584 -0.427 0.000 1.072 68 A CA 0.599 52.443 52.037 -0.323 0.000 0.761 68 A CB -0.133 18.526 19.000 -0.569 0.000 1.004 68 A HN 0.502 nan 8.150 nan 0.000 0.499 69 K N 0.886 120.885 120.400 -0.669 0.000 2.426 69 K HA 0.625 4.947 4.320 0.003 0.000 0.251 69 K C -1.836 174.346 176.600 -0.697 0.000 0.941 69 K CA -0.394 55.599 56.287 -0.490 0.000 0.808 69 K CB 2.108 34.462 32.500 -0.243 0.000 1.265 69 K HN 0.686 nan 8.250 nan 0.000 0.432 70 Y N -0.878 119.400 120.300 -0.037 0.000 2.581 70 Y HA 0.153 4.705 4.550 0.003 0.000 0.345 70 Y C 1.048 176.940 175.900 -0.013 0.000 1.036 70 Y CA -1.164 56.924 58.100 -0.019 0.000 1.042 70 Y CB 1.185 39.639 38.460 -0.010 0.000 1.289 70 Y HN 0.807 nan 8.280 nan 0.000 0.471 71 C N -1.688 117.714 119.300 0.170 0.000 2.563 71 C HA 0.473 4.934 4.460 0.003 0.000 0.268 71 C C 0.453 175.495 174.990 0.085 0.000 1.365 71 C CA 0.297 59.371 59.018 0.093 0.000 1.754 71 C CB -1.390 26.397 27.740 0.078 0.000 1.932 71 C HN 0.672 nan 8.230 nan 0.000 0.536 72 S N -1.753 114.008 115.700 0.102 0.000 2.567 72 S HA 0.675 5.147 4.470 0.003 0.000 0.270 72 S C 0.399 175.013 174.600 0.023 0.000 1.152 72 S CA 0.108 58.342 58.200 0.055 0.000 0.835 72 S CB 0.992 64.219 63.200 0.046 0.000 1.115 72 S HN 0.951 nan 8.310 nan 0.000 0.459 73 A N 1.844 124.662 122.820 -0.004 0.000 1.917 73 A HA -0.116 4.206 4.320 0.003 0.000 0.219 73 A C 2.069 179.614 177.584 -0.065 0.000 1.182 73 A CA 1.975 53.986 52.037 -0.045 0.000 0.633 73 A CB -0.889 18.090 19.000 -0.035 0.000 0.819 73 A HN 0.798 nan 8.150 nan 0.000 0.448 74 K N -0.214 120.169 120.400 -0.028 0.000 2.032 74 K HA -0.181 4.141 4.320 0.003 0.000 0.209 74 K C 2.124 178.706 176.600 -0.030 0.000 1.048 74 K CA 1.927 58.203 56.287 -0.018 0.000 0.927 74 K CB -0.785 31.722 32.500 0.011 0.000 0.712 74 K HN 0.529 nan 8.250 nan 0.000 0.441 75 C N 0.801 120.093 119.300 -0.014 0.000 2.432 75 C HA -0.085 4.377 4.460 0.003 0.000 0.277 75 C C 2.968 177.816 174.990 -0.238 0.000 1.249 75 C CA 1.113 60.133 59.018 0.003 0.000 1.725 75 C CB -0.691 27.133 27.740 0.141 0.000 2.028 75 C HN 0.625 nan 8.230 nan 0.000 0.477 76 Q N 0.837 120.327 119.800 -0.516 0.000 2.096 76 Q HA -0.267 4.074 4.340 0.003 0.000 0.204 76 Q C 2.164 177.875 176.000 -0.481 0.000 0.982 76 Q CA 1.935 57.071 55.803 -1.112 0.000 0.850 76 Q CB -0.094 28.211 28.738 -0.722 0.000 0.901 76 Q HN 0.475 nan 8.270 nan 0.000 0.422 77 K N 0.763 121.025 120.400 -0.230 0.000 2.002 77 K HA -0.109 4.213 4.320 0.003 0.000 0.209 77 K C 1.804 178.411 176.600 0.011 0.000 1.048 77 K CA 1.717 57.952 56.287 -0.087 0.000 0.930 77 K CB 0.000 32.457 32.500 -0.072 0.000 0.714 77 K HN 0.114 nan 8.250 nan 0.000 0.438 78 K N -0.287 120.112 120.400 -0.002 0.000 2.211 78 K HA -0.023 4.299 4.320 0.003 0.000 0.203 78 K C 1.813 178.464 176.600 0.086 0.000 1.050 78 K CA 1.053 57.373 56.287 0.055 0.000 0.945 78 K CB -0.035 32.501 32.500 0.060 0.000 0.732 78 K HN 0.216 nan 8.250 nan 0.000 0.451 79 A N 1.011 123.864 122.820 0.055 0.000 2.169 79 A HA -0.103 4.218 4.320 0.003 0.000 0.212 79 A C 1.706 179.393 177.584 0.172 0.000 1.153 79 A CA 0.015 52.125 52.037 0.121 0.000 0.756 79 A CB -0.650 18.461 19.000 0.186 0.000 0.813 79 A HN 0.546 nan 8.150 nan 0.000 0.471 80 W N 1.805 123.100 121.300 -0.008 0.000 2.355 80 W HA -0.130 4.532 4.660 0.004 0.000 0.309 80 W C -1.483 175.055 176.519 0.032 0.000 1.206 80 W CA 2.181 59.546 57.345 0.034 0.000 1.284 80 W CB -1.291 28.160 29.460 -0.016 0.000 1.145 80 W HN 0.258 nan 8.180 nan 0.000 0.502 81 P HA -0.181 nan 4.420 nan 0.000 0.216 81 P C 0.819 177.966 177.300 -0.256 0.000 1.154 81 P CA 2.419 65.391 63.100 -0.213 0.000 0.865 81 P CB -0.307 31.373 31.700 -0.033 0.000 0.789 82 D N -3.646 116.683 120.400 -0.119 0.000 2.349 82 D HA -0.066 4.576 4.640 0.003 0.000 0.215 82 D C 1.531 177.777 176.300 -0.089 0.000 1.016 82 D CA 0.746 54.696 54.000 -0.082 0.000 0.870 82 D CB -0.478 40.324 40.800 0.004 0.000 0.917 82 D HN 0.342 nan 8.370 nan 0.000 0.524 83 H N 0.308 119.221 119.070 -0.262 0.000 2.639 83 H HA 0.183 4.740 4.556 0.003 0.000 0.267 83 H C 1.781 176.808 175.328 -0.502 0.000 0.958 83 H CA 0.738 56.647 56.048 -0.232 0.000 1.221 83 H CB 0.404 30.164 29.762 -0.005 0.000 1.446 83 H HN -0.106 nan 8.280 nan 0.000 0.512 84 K N 0.899 120.669 120.400 -1.050 0.000 2.034 84 K HA -0.209 4.113 4.320 0.003 0.000 0.214 84 K C 1.943 177.987 176.600 -0.926 0.000 1.051 84 K CA 1.905 57.334 56.287 -1.429 0.000 0.931 84 K CB 0.000 31.619 32.500 -1.469 0.000 0.715 84 K HN 0.293 nan 8.250 nan 0.000 0.446 85 R N 0.273 120.229 120.500 -0.905 0.000 2.093 85 R HA -0.100 4.242 4.340 0.003 0.000 0.224 85 R C 2.392 178.188 176.300 -0.840 0.000 1.101 85 R CA 1.572 57.069 56.100 -1.005 0.000 0.979 85 R CB -0.153 29.177 30.300 -1.617 0.000 0.877 85 R HN 0.572 nan 8.270 nan 0.000 0.441 86 E N 0.411 120.216 120.200 -0.658 0.000 2.204 86 E HA -0.177 4.175 4.350 0.003 0.000 0.194 86 E C 1.919 178.337 176.600 -0.303 0.000 0.989 86 E CA 1.012 57.265 56.400 -0.246 0.000 0.824 86 E CB -0.500 29.261 29.700 0.102 0.000 0.756 86 E HN 0.200 nan 8.360 nan 0.000 0.477 87 C N 1.507 120.464 119.300 -0.571 0.000 2.393 87 C HA -0.208 4.254 4.460 0.003 0.000 0.276 87 C C 3.125 178.013 174.990 -0.169 0.000 1.215 87 C CA 2.773 61.546 59.018 -0.409 0.000 1.743 87 C CB -1.106 26.357 27.740 -0.463 0.000 2.044 87 C HN 0.668 nan 8.230 nan 0.000 0.464 88 K N -1.246 119.019 120.400 -0.225 0.000 2.148 88 K HA -0.146 4.176 4.320 0.003 0.000 0.204 88 K C 1.654 178.139 176.600 -0.191 0.000 1.050 88 K CA 2.029 58.217 56.287 -0.165 0.000 0.942 88 K CB -1.542 30.849 32.500 -0.182 0.000 0.724 88 K HN 0.825 nan 8.250 nan 0.000 0.446 89 C N 0.228 119.346 119.300 -0.304 0.000 2.457 89 C HA 0.168 4.630 4.460 0.003 0.000 0.278 89 C C 2.597 177.449 174.990 -0.230 0.000 1.309 89 C CA 0.503 59.234 59.018 -0.478 0.000 1.735 89 C CB -0.778 26.344 27.740 -1.030 0.000 1.992 89 C HN 0.605 nan 8.230 nan 0.000 0.493 90 L N 1.019 122.237 121.223 -0.009 0.000 2.093 90 L HA -0.131 4.211 4.340 0.003 0.000 0.208 90 L C 2.690 179.650 176.870 0.150 0.000 1.085 90 L CA 1.428 56.410 54.840 0.235 0.000 0.755 90 L CB -0.624 41.604 42.059 0.282 0.000 0.904 90 L HN 0.383 nan 8.230 nan 0.000 0.435 91 K N 0.427 120.871 120.400 0.074 0.000 2.002 91 K HA -0.199 4.123 4.320 0.003 0.000 0.209 91 K C 2.171 178.797 176.600 0.043 0.000 1.048 91 K CA 1.851 58.175 56.287 0.061 0.000 0.930 91 K CB -0.134 32.386 32.500 0.033 0.000 0.714 91 K HN 0.298 nan 8.250 nan 0.000 0.438 92 S N -0.070 115.628 115.700 -0.003 0.000 2.603 92 S HA -0.076 4.395 4.470 0.003 0.000 0.229 92 S C 1.787 176.394 174.600 0.012 0.000 0.972 92 S CA 0.615 58.804 58.200 -0.019 0.000 0.935 92 S CB -0.890 62.262 63.200 -0.080 0.000 0.769 92 S HN 0.545 nan 8.310 nan 0.000 0.536 93 C N -1.419 117.925 119.300 0.073 0.000 3.491 93 C HA 0.681 5.143 4.460 0.003 0.000 0.298 93 C C 0.993 176.067 174.990 0.141 0.000 1.424 93 C CA -0.334 58.767 59.018 0.138 0.000 1.772 93 C CB -1.368 26.510 27.740 0.230 0.000 2.447 93 C HN 0.624 nan 8.230 nan 0.000 0.670 94 K N 2.272 122.743 120.400 0.118 0.000 2.489 94 K HA 0.396 4.718 4.320 0.003 0.000 0.278 94 K C -1.125 175.528 176.600 0.088 0.000 1.000 94 K CA 0.281 56.633 56.287 0.108 0.000 1.012 94 K CB -0.817 31.738 32.500 0.091 0.000 0.903 94 K HN 0.650 nan 8.250 nan 0.000 0.485 95 P HA 0.157 nan 4.420 nan 0.000 0.258 95 P C 0.105 177.471 177.300 0.110 0.000 1.416 95 P CA -0.132 63.021 63.100 0.089 0.000 0.927 95 P CB -0.022 31.715 31.700 0.061 0.000 1.444 96 R N 0.641 121.211 120.500 0.117 0.000 2.248 96 R HA 0.247 4.589 4.340 0.003 0.000 0.328 96 R C -1.074 175.314 176.300 0.148 0.000 1.067 96 R CA -0.446 55.724 56.100 0.116 0.000 0.924 96 R CB -1.031 29.328 30.300 0.097 0.000 1.013 96 R HN 0.272 nan 8.270 nan 0.000 0.454 97 Y N 5.388 125.697 120.300 0.015 0.000 2.320 97 Y HA 0.520 5.073 4.550 0.004 0.000 0.334 97 Y C -1.777 174.074 175.900 -0.081 0.000 1.055 97 Y CA -2.430 55.658 58.100 -0.019 0.000 1.143 97 Y CB 1.841 40.292 38.460 -0.016 0.000 1.193 97 Y HN 0.629 nan 8.280 nan 0.000 0.477 98 P HA 0.243 nan 4.420 nan 0.000 0.274 98 P C -2.796 174.265 177.300 -0.398 0.000 1.237 98 P CA -1.439 61.310 63.100 -0.584 0.000 0.793 98 P CB 0.330 31.407 31.700 -1.037 0.000 0.977 99 P HA -0.056 nan 4.420 nan 0.000 0.266 99 P C 0.664 177.902 177.300 -0.103 0.000 1.186 99 P CA 0.415 63.459 63.100 -0.094 0.000 0.767 99 P CB 0.229 31.877 31.700 -0.087 0.000 0.820 100 D N 0.778 121.178 120.400 0.001 0.000 2.149 100 D HA -0.176 4.466 4.640 0.003 0.000 0.194 100 D C 1.862 178.183 176.300 0.034 0.000 1.001 100 D CA 2.139 56.158 54.000 0.031 0.000 0.849 100 D CB -0.631 40.209 40.800 0.067 0.000 0.939 100 D HN 0.445 nan 8.370 nan 0.000 0.449 101 S N -0.109 115.629 115.700 0.064 0.000 2.399 101 S HA -0.114 4.358 4.470 0.003 0.000 0.231 101 S C 2.220 176.990 174.600 0.283 0.000 1.022 101 S CA 0.895 59.192 58.200 0.163 0.000 0.983 101 S CB -0.598 62.718 63.200 0.193 0.000 0.803 101 S HN 0.122 nan 8.310 nan 0.000 0.480 102 V N 2.116 122.158 119.914 0.214 0.000 2.379 102 V HA -0.048 4.073 4.120 0.003 0.000 0.245 102 V C 2.906 179.059 176.094 0.097 0.000 1.044 102 V CA 1.982 64.458 62.300 0.293 0.000 1.036 102 V CB -0.792 31.070 31.823 0.065 0.000 0.664 102 V HN 0.513 nan 8.190 nan 0.000 0.453 103 R N -0.230 120.183 120.500 -0.145 0.000 2.081 103 R HA -0.164 4.178 4.340 0.003 0.000 0.235 103 R C 2.268 178.599 176.300 0.052 0.000 1.131 103 R CA 1.647 57.686 56.100 -0.103 0.000 0.960 103 R CB -0.360 29.823 30.300 -0.194 0.000 0.856 103 R HN 0.425 nan 8.270 nan 0.000 0.436 104 L N 0.801 122.051 121.223 0.045 0.000 2.012 104 L HA -0.154 4.188 4.340 0.003 0.000 0.210 104 L C 2.064 178.935 176.870 0.003 0.000 1.073 104 L CA 1.602 56.466 54.840 0.039 0.000 0.748 104 L CB -0.629 41.467 42.059 0.061 0.000 0.891 104 L HN 0.280 nan 8.230 nan 0.000 0.431 105 L N -0.186 121.040 121.223 0.006 0.000 2.083 105 L HA -0.019 4.323 4.340 0.003 0.000 0.209 105 L C 2.342 179.210 176.870 -0.003 0.000 1.083 105 L CA 1.900 56.665 54.840 -0.126 0.000 0.752 105 L CB -1.325 40.470 42.059 -0.440 0.000 0.899 105 L HN 0.354 nan 8.230 nan 0.000 0.433 106 G N -0.758 108.154 108.800 0.187 0.000 2.491 106 G HA2 -0.316 3.646 3.960 0.003 0.000 0.218 106 G HA3 -0.316 3.646 3.960 0.003 0.000 0.218 106 G C 1.770 176.482 174.900 -0.315 0.000 1.180 106 G CA 0.941 46.000 45.100 -0.068 0.000 0.774 106 G HN 0.382 nan 8.290 nan 0.000 0.562 107 R N -0.352 120.127 120.500 -0.036 0.000 2.096 107 R HA 0.002 4.344 4.340 0.003 0.000 0.235 107 R C 2.689 178.933 176.300 -0.093 0.000 1.127 107 R CA 0.975 57.087 56.100 0.019 0.000 0.968 107 R CB -0.449 29.867 30.300 0.027 0.000 0.861 107 R HN 0.317 nan 8.270 nan 0.000 0.440 108 V N 0.314 120.109 119.914 -0.199 0.000 2.261 108 V HA -0.233 3.888 4.120 0.003 0.000 0.246 108 V C 2.299 178.169 176.094 -0.374 0.000 1.047 108 V CA 1.701 63.803 62.300 -0.331 0.000 1.015 108 V CB -0.357 31.118 31.823 -0.580 0.000 0.642 108 V HN 0.128 nan 8.190 nan 0.000 0.446 109 V N -0.551 119.086 119.914 -0.461 0.000 2.343 109 V HA -0.235 3.886 4.120 0.003 0.000 0.247 109 V C 2.240 178.124 176.094 -0.349 0.000 1.051 109 V CA 2.161 64.134 62.300 -0.546 0.000 1.036 109 V CB -0.736 30.734 31.823 -0.589 0.000 0.654 109 V HN 0.443 nan 8.190 nan 0.000 0.451 110 F N 0.634 120.491 119.950 -0.155 0.000 2.146 110 F HA -0.106 4.423 4.527 0.004 0.000 0.298 110 F C 2.336 178.063 175.800 -0.121 0.000 1.096 110 F CA 1.647 59.563 58.000 -0.139 0.000 1.275 110 F CB -0.997 37.918 39.000 -0.141 0.000 1.008 110 F HN 0.091 nan 8.300 nan 0.000 0.480 111 K N 0.850 121.281 120.400 0.053 0.000 2.063 111 K HA -0.103 4.218 4.320 0.003 0.000 0.208 111 K C 0.742 177.337 176.600 -0.008 0.000 1.048 111 K CA 1.053 57.347 56.287 0.012 0.000 0.928 111 K CB -0.661 31.835 32.500 -0.006 0.000 0.713 111 K HN 0.151 nan 8.250 nan 0.000 0.442 115 G N 0.753 109.559 108.800 0.010 0.000 2.437 115 G HA2 0.616 4.578 3.960 0.003 0.000 0.319 115 G HA3 0.616 4.578 3.960 0.003 0.000 0.319 115 G C 0.151 175.065 174.900 0.023 0.000 1.158 115 G CA 0.086 45.196 45.100 0.017 0.000 0.899 115 G HN 0.185 nan 8.290 nan 0.000 0.502 116 A N 1.533 124.369 122.820 0.027 0.000 2.466 116 A HA 0.541 4.863 4.320 0.003 0.000 0.238 116 A C -1.787 175.823 177.584 0.043 0.000 1.074 116 A CA -0.696 51.361 52.037 0.032 0.000 0.774 116 A CB -0.455 18.565 19.000 0.032 0.000 1.015 116 A HN 0.526 nan 8.150 nan 0.000 0.498 117 P HA 0.061 nan 4.420 nan 0.000 0.261 117 P C -0.138 177.204 177.300 0.070 0.000 1.173 117 P CA 0.404 63.541 63.100 0.061 0.000 0.760 117 P CB 0.423 32.157 31.700 0.057 0.000 0.783 118 S N 1.871 117.622 115.700 0.085 0.000 2.545 118 S HA 0.082 4.554 4.470 0.003 0.000 0.275 118 S C 1.382 176.049 174.600 0.111 0.000 1.299 118 S CA -0.454 57.802 58.200 0.092 0.000 1.048 118 S CB 0.652 63.909 63.200 0.095 0.000 0.938 118 S HN 0.413 nan 8.310 nan 0.000 0.496 119 E N 3.210 123.474 120.200 0.107 0.000 2.160 119 E HA -0.135 4.217 4.350 0.003 0.000 0.195 119 E C 1.976 178.688 176.600 0.187 0.000 0.991 119 E CA 1.876 58.351 56.400 0.124 0.000 0.810 119 E CB -0.322 29.432 29.700 0.089 0.000 0.742 119 E HN 0.786 nan 8.360 nan 0.000 0.466 120 S N -0.082 115.730 115.700 0.185 0.000 2.440 120 S HA -0.194 4.278 4.470 0.003 0.000 0.238 120 S C 1.385 176.130 174.600 0.241 0.000 1.010 120 S CA 1.302 59.643 58.200 0.236 0.000 0.972 120 S CB -0.289 63.013 63.200 0.169 0.000 0.774 120 S HN 0.354 nan 8.310 nan 0.000 0.501 121 E N 0.540 120.862 120.200 0.204 0.000 2.419 121 E HA 0.191 4.543 4.350 0.003 0.000 0.190 121 E C 1.486 178.203 176.600 0.196 0.000 1.040 121 E CA -0.302 56.217 56.400 0.197 0.000 0.900 121 E CB 0.130 29.936 29.700 0.176 0.000 1.054 121 E HN 0.570 nan 8.360 nan 0.000 0.462 122 K N 0.956 121.492 120.400 0.227 0.000 2.044 122 K HA -0.149 4.173 4.320 0.003 0.000 0.210 122 K C 1.632 178.349 176.600 0.196 0.000 1.049 122 K CA 1.195 57.613 56.287 0.219 0.000 0.927 122 K CB 0.120 32.795 32.500 0.292 0.000 0.713 122 K HN 0.183 nan 8.250 nan 0.000 0.443 123 L N -1.180 120.154 121.223 0.185 0.000 2.477 123 L HA 0.104 4.446 4.340 0.003 0.000 0.220 123 L C -0.043 176.974 176.870 0.245 0.000 1.106 123 L CA -0.131 54.794 54.840 0.142 0.000 0.851 123 L CB 0.262 42.325 42.059 0.006 0.000 0.994 123 L HN 0.147 nan 8.230 nan 0.000 0.462 124 Y N -0.392 119.944 120.300 0.060 0.000 2.393 124 Y HA 0.238 4.790 4.550 0.003 0.000 0.320 124 Y C -0.323 175.639 175.900 0.103 0.000 1.241 124 Y CA -1.662 56.476 58.100 0.063 0.000 1.122 124 Y CB 1.252 39.734 38.460 0.036 0.000 1.322 124 Y HN -0.033 nan 8.280 nan 0.000 0.441 125 S N 3.588 119.289 115.700 0.003 0.000 2.747 125 S HA 0.407 4.878 4.470 0.003 0.000 0.300 125 S C 0.765 175.374 174.600 0.016 0.000 1.121 125 S CA -0.507 57.744 58.200 0.085 0.000 0.995 125 S CB 1.027 64.320 63.200 0.154 0.000 1.113 125 S HN 0.633 nan 8.310 nan 0.000 0.547 126 F N 0.919 120.878 119.950 0.016 0.000 2.120 126 F HA -0.115 4.413 4.527 0.001 0.000 0.300 126 F C 1.783 177.467 175.800 -0.194 0.000 1.095 126 F CA 1.599 59.550 58.000 -0.081 0.000 1.249 126 F CB -0.710 38.240 39.000 -0.083 0.000 0.995 126 F HN 0.725 nan 8.300 nan 0.000 0.480 127 Y N 0.400 120.682 120.300 -0.031 0.000 2.274 127 Y HA -0.234 4.318 4.550 0.003 0.000 0.290 127 Y C 2.254 177.990 175.900 -0.273 0.000 1.145 127 Y CA 1.603 59.627 58.100 -0.127 0.000 1.203 127 Y CB -0.572 37.885 38.460 -0.004 0.000 0.984 127 Y HN 0.090 nan 8.280 nan 0.000 0.533 128 D N -0.081 120.162 120.400 -0.263 0.000 2.323 128 D HA 0.004 4.645 4.640 0.003 0.000 0.209 128 D C 0.496 176.423 176.300 -0.620 0.000 0.973 128 D CA 0.383 54.078 54.000 -0.508 0.000 0.874 128 D CB -0.084 40.162 40.800 -0.924 0.000 0.930 128 D HN 0.232 nan 8.370 nan 0.000 0.521 129 L N 1.549 122.430 121.223 -0.569 0.000 2.514 129 L HA -0.015 4.327 4.340 0.003 0.000 0.280 129 L C 0.903 177.641 176.870 -0.219 0.000 1.223 129 L CA -0.188 54.433 54.840 -0.366 0.000 0.864 129 L CB 0.255 42.070 42.059 -0.407 0.000 1.118 129 L HN -0.126 nan 8.230 nan 0.000 0.494 130 E N 1.321 121.493 120.200 -0.047 0.000 2.384 130 E HA -0.004 4.348 4.350 0.003 0.000 0.266 130 E C 0.549 177.104 176.600 -0.075 0.000 1.012 130 E CA 0.388 56.774 56.400 -0.023 0.000 0.901 130 E CB 0.942 30.675 29.700 0.055 0.000 0.967 130 E HN 0.535 nan 8.360 nan 0.000 0.435 131 S N 2.566 118.220 115.700 -0.077 0.000 2.520 131 S HA 0.093 4.564 4.470 0.003 0.000 0.219 131 S C 0.240 174.819 174.600 -0.036 0.000 1.028 131 S CA 0.215 58.361 58.200 -0.090 0.000 0.921 131 S CB -0.428 62.702 63.200 -0.116 0.000 0.844 131 S HN 0.761 nan 8.310 nan 0.000 0.495 132 N N 1.284 119.984 118.700 -0.000 0.000 2.708 132 N HA -0.132 4.610 4.740 0.003 0.000 0.249 132 N C 0.568 176.095 175.510 0.029 0.000 1.097 132 N CA 0.638 53.703 53.050 0.026 0.000 0.710 132 N CB -1.145 37.370 38.487 0.047 0.000 1.032 132 N HN 0.345 nan 8.380 nan 0.000 0.551 133 I N 1.027 121.616 120.570 0.033 0.000 2.151 133 I HA -0.264 3.908 4.170 0.003 0.000 0.243 133 I C 2.263 178.420 176.117 0.066 0.000 1.080 133 I CA 1.916 63.262 61.300 0.076 0.000 1.339 133 I CB -0.984 37.071 38.000 0.090 0.000 1.039 133 I HN 0.513 nan 8.210 nan 0.000 0.409 134 N N 1.188 119.913 118.700 0.041 0.000 2.521 134 N HA -0.154 4.588 4.740 0.003 0.000 0.188 134 N C 1.212 176.741 175.510 0.032 0.000 1.146 134 N CA 0.765 53.834 53.050 0.031 0.000 0.893 134 N CB -0.339 38.160 38.487 0.020 0.000 0.975 134 N HN 0.398 nan 8.380 nan 0.000 0.451 135 K N -0.266 120.157 120.400 0.038 0.000 2.380 135 K HA 0.279 4.601 4.320 0.003 0.000 0.198 135 K C 0.070 176.689 176.600 0.032 0.000 1.070 135 K CA -0.240 56.068 56.287 0.036 0.000 1.040 135 K CB 0.614 33.142 32.500 0.046 0.000 0.903 135 K HN 0.113 nan 8.250 nan 0.000 0.549 136 L N 2.982 124.228 121.223 0.039 0.000 2.499 136 L HA 0.017 4.359 4.340 0.003 0.000 0.273 136 L C 0.935 177.826 176.870 0.034 0.000 1.195 136 L CA -0.146 54.715 54.840 0.035 0.000 0.882 136 L CB 0.008 42.103 42.059 0.060 0.000 1.133 136 L HN 0.184 nan 8.230 nan 0.000 0.483 137 T N -0.998 113.566 114.554 0.017 0.000 2.860 137 T HA 0.213 4.565 4.350 0.003 0.000 0.299 137 T C 1.313 176.027 174.700 0.024 0.000 1.045 137 T CA -0.040 62.068 62.100 0.013 0.000 1.071 137 T CB 1.297 70.165 68.868 -0.001 0.000 0.985 137 T HN 0.729 nan 8.240 nan 0.000 0.537 138 E N 0.696 120.907 120.200 0.018 0.000 2.118 138 E HA -0.202 4.150 4.350 0.003 0.000 0.195 138 E C 1.664 178.276 176.600 0.020 0.000 0.992 138 E CA 1.932 58.345 56.400 0.022 0.000 0.804 138 E CB -1.258 28.448 29.700 0.010 0.000 0.741 138 E HN 0.973 nan 8.360 nan 0.000 0.458 139 D N -0.599 119.804 120.400 0.006 0.000 2.117 139 D HA -0.160 4.482 4.640 0.003 0.000 0.197 139 D C 2.195 178.491 176.300 -0.008 0.000 0.987 139 D CA 1.593 55.591 54.000 -0.004 0.000 0.829 139 D CB -0.048 40.743 40.800 -0.014 0.000 0.961 139 D HN 0.292 nan 8.370 nan 0.000 0.460 140 R N 0.896 121.391 120.500 -0.009 0.000 2.081 140 R HA -0.044 4.298 4.340 0.003 0.000 0.235 140 R C 1.962 178.258 176.300 -0.006 0.000 1.131 140 R CA 1.613 57.697 56.100 -0.027 0.000 0.960 140 R CB -0.256 30.023 30.300 -0.036 0.000 0.856 140 R HN 0.093 nan 8.270 nan 0.000 0.436 141 K N -0.051 120.390 120.400 0.069 0.000 2.063 141 K HA -0.212 4.110 4.320 0.003 0.000 0.208 141 K C 2.027 178.730 176.600 0.170 0.000 1.048 141 K CA 1.747 58.159 56.287 0.208 0.000 0.928 141 K CB -0.203 32.438 32.500 0.235 0.000 0.713 141 K HN 0.180 nan 8.250 nan 0.000 0.442 142 E N 0.591 120.837 120.200 0.078 0.000 2.085 142 E HA -0.150 4.202 4.350 0.003 0.000 0.194 142 E C 1.962 178.566 176.600 0.006 0.000 0.994 142 E CA 1.822 58.248 56.400 0.043 0.000 0.801 142 E CB -0.600 29.109 29.700 0.016 0.000 0.743 142 E HN 0.318 nan 8.360 nan 0.000 0.453 143 G N 0.720 109.503 108.800 -0.028 0.000 2.440 143 G HA2 -0.250 3.712 3.960 0.003 0.000 0.218 143 G HA3 -0.250 3.712 3.960 0.003 0.000 0.218 143 G C 1.622 176.442 174.900 -0.134 0.000 1.154 143 G CA 1.086 46.138 45.100 -0.080 0.000 0.767 143 G HN 0.324 nan 8.290 nan 0.000 0.552 144 L N -0.476 120.663 121.223 -0.140 0.000 2.093 144 L HA 0.010 4.352 4.340 0.003 0.000 0.208 144 L C 3.163 179.956 176.870 -0.128 0.000 1.085 144 L CA 0.741 55.419 54.840 -0.269 0.000 0.755 144 L CB -0.348 41.351 42.059 -0.599 0.000 0.904 144 L HN 0.151 nan 8.230 nan 0.000 0.435 145 R N -0.362 120.189 120.500 0.084 0.000 2.096 145 R HA -0.160 4.181 4.340 0.003 0.000 0.235 145 R C 2.365 178.673 176.300 0.013 0.000 1.127 145 R CA 1.050 57.229 56.100 0.131 0.000 0.968 145 R CB -0.200 30.185 30.300 0.142 0.000 0.861 145 R HN 0.395 nan 8.270 nan 0.000 0.440 146 Q N 0.643 120.416 119.800 -0.046 0.000 2.124 146 Q HA -0.098 4.244 4.340 0.003 0.000 0.202 146 Q C 2.283 178.197 176.000 -0.143 0.000 0.977 146 Q CA 1.208 56.966 55.803 -0.074 0.000 0.850 146 Q CB -0.218 28.472 28.738 -0.079 0.000 0.901 146 Q HN 0.403 nan 8.270 nan 0.000 0.429 147 L N 0.028 121.072 121.223 -0.298 0.000 2.046 147 L HA -0.099 4.243 4.340 0.003 0.000 0.208 147 L C 1.325 177.901 176.870 -0.491 0.000 1.077 147 L CA 0.331 54.804 54.840 -0.610 0.000 0.747 147 L CB -0.439 40.900 42.059 -1.200 0.000 0.896 147 L HN -0.018 nan 8.230 nan 0.000 0.432 151 F N 2.581 122.641 119.950 0.183 0.000 2.095 151 F HA -0.106 4.420 4.527 -0.002 0.000 0.298 151 F C 2.400 178.353 175.800 0.256 0.000 1.104 151 F CA 1.979 60.166 58.000 0.311 0.000 1.232 151 F CB -0.115 39.164 39.000 0.464 0.000 0.987 151 F HN 0.159 nan 8.300 nan 0.000 0.475 152 Q N -1.222 118.825 119.800 0.412 0.000 2.124 152 Q HA -0.281 4.061 4.340 0.003 0.000 0.202 152 Q C 2.032 178.106 176.000 0.123 0.000 0.977 152 Q CA 1.917 57.866 55.803 0.244 0.000 0.850 152 Q CB -0.479 28.407 28.738 0.246 0.000 0.901 152 Q HN 0.618 nan 8.270 nan 0.000 0.429 153 H N -0.174 118.945 119.070 0.082 0.000 2.299 153 H HA -0.086 4.473 4.556 0.004 0.000 0.302 153 H C 0.582 175.935 175.328 0.041 0.000 1.078 153 H CA 0.789 56.869 56.048 0.054 0.000 1.323 153 H CB -0.186 29.618 29.762 0.069 0.000 1.381 153 H HN 0.139 nan 8.280 nan 0.000 0.498 157 E N 1.318 121.399 120.200 -0.198 0.000 2.153 157 E HA -0.141 4.210 4.350 0.003 0.000 0.194 157 E C 1.153 177.671 176.600 -0.136 0.000 0.988 157 E CA 1.270 57.574 56.400 -0.160 0.000 0.811 157 E CB 0.256 29.847 29.700 -0.181 0.000 0.746 157 E HN 0.331 nan 8.360 nan 0.000 0.466 158 E N -0.486 119.629 120.200 -0.141 0.000 2.244 158 E HA 0.102 4.453 4.350 0.003 0.000 0.196 158 E C 0.509 177.091 176.600 -0.030 0.000 0.939 158 E CA 0.171 56.523 56.400 -0.080 0.000 0.884 158 E CB 0.921 30.605 29.700 -0.028 0.000 0.850 158 E HN 0.100 nan 8.360 nan 0.000 0.481 159 I N 2.150 122.688 120.570 -0.054 0.000 2.411 159 I HA 0.194 4.366 4.170 0.003 0.000 0.284 159 I C 0.381 176.483 176.117 -0.024 0.000 1.012 159 I CA -0.174 61.110 61.300 -0.027 0.000 1.119 159 I CB 1.646 39.628 38.000 -0.029 0.000 1.261 159 I HN -0.146 nan 8.210 nan 0.000 0.448 160 Q N 2.877 122.672 119.800 -0.008 0.000 2.391 160 Q HA 0.109 4.450 4.340 0.003 0.000 0.211 160 Q C 0.136 176.152 176.000 0.025 0.000 0.908 160 Q CA 0.545 56.349 55.803 0.001 0.000 0.920 160 Q CB 0.694 29.428 28.738 -0.007 0.000 1.056 160 Q HN 0.812 nan 8.270 nan 0.000 0.523 161 D N -2.898 117.522 120.400 0.034 0.000 2.713 161 D HA 0.206 4.848 4.640 0.003 0.000 0.306 161 D C 0.025 176.360 176.300 0.058 0.000 1.299 161 D CA -0.046 53.983 54.000 0.049 0.000 0.823 161 D CB 0.361 41.184 40.800 0.037 0.000 1.353 161 D HN -0.105 nan 8.370 nan 0.000 0.447 162 A N 0.495 123.356 122.820 0.068 0.000 1.986 162 A HA -0.174 4.148 4.320 0.003 0.000 0.220 162 A C 2.163 179.782 177.584 0.057 0.000 1.171 162 A CA 2.688 54.772 52.037 0.079 0.000 0.640 162 A CB -0.898 18.151 19.000 0.082 0.000 0.811 162 A HN 0.543 nan 8.150 nan 0.000 0.451 163 S N -0.815 114.909 115.700 0.040 0.000 2.419 163 S HA -0.216 4.256 4.470 0.003 0.000 0.235 163 S C 1.841 176.451 174.600 0.016 0.000 1.019 163 S CA 1.768 59.984 58.200 0.027 0.000 0.982 163 S CB -0.293 62.919 63.200 0.020 0.000 0.789 163 S HN 0.728 nan 8.310 nan 0.000 0.490 164 Q N -0.116 119.692 119.800 0.013 0.000 2.360 164 Q HA 0.354 4.696 4.340 0.003 0.000 0.202 164 Q C -0.254 175.727 176.000 -0.032 0.000 0.915 164 Q CA -0.012 55.790 55.803 -0.001 0.000 0.943 164 Q CB 0.410 29.152 28.738 0.006 0.000 1.064 164 Q HN 0.473 nan 8.270 nan 0.000 0.511 165 L N 1.139 122.342 121.223 -0.032 0.000 2.344 165 L HA 0.446 4.788 4.340 0.003 0.000 0.272 165 L C -2.156 174.672 176.870 -0.070 0.000 1.035 165 L CA -2.495 52.273 54.840 -0.120 0.000 0.807 165 L CB 0.748 42.786 42.059 -0.036 0.000 1.237 165 L HN -0.135 nan 8.230 nan 0.000 0.442 166 P HA 0.048 nan 4.420 nan 0.000 0.269 166 P C -2.501 174.906 177.300 0.180 0.000 1.217 166 P CA -0.794 62.340 63.100 0.057 0.000 0.783 166 P CB -0.404 31.405 31.700 0.183 0.000 0.898 167 P HA 0.013 nan 4.420 nan 0.000 0.265 167 P C -0.181 177.235 177.300 0.195 0.000 1.193 167 P CA 0.524 63.696 63.100 0.121 0.000 0.765 167 P CB 0.005 31.734 31.700 0.048 0.000 0.823 168 A N 2.105 125.026 122.820 0.168 0.000 2.640 168 A HA -0.238 4.084 4.320 0.003 0.000 0.300 168 A C -0.154 177.586 177.584 0.260 0.000 1.499 168 A CA 0.287 52.427 52.037 0.171 0.000 0.759 168 A CB -2.705 16.366 19.000 0.118 0.000 1.048 168 A HN 0.471 nan 8.150 nan 0.000 0.450 169 F N 0.888 120.913 119.950 0.125 0.000 2.411 169 F HA 0.533 5.060 4.527 0.001 0.000 0.355 169 F C 0.242 176.067 175.800 0.042 0.000 1.117 169 F CA -0.525 57.533 58.000 0.096 0.000 1.139 169 F CB 0.909 39.950 39.000 0.068 0.000 1.120 169 F HN 0.342 nan 8.300 nan 0.000 0.493 170 D N 6.495 126.697 120.400 -0.331 0.000 2.414 170 D HA 0.185 4.827 4.640 0.003 0.000 0.232 170 D C 0.887 177.006 176.300 -0.302 0.000 1.070 170 D CA -0.222 53.672 54.000 -0.176 0.000 0.839 170 D CB 1.025 41.762 40.800 -0.104 0.000 1.079 170 D HN 0.642 nan 8.370 nan 0.000 0.521 171 L N 3.238 124.407 121.223 -0.090 0.000 2.042 171 L HA -0.130 4.212 4.340 0.003 0.000 0.210 171 L C 2.074 178.958 176.870 0.024 0.000 1.076 171 L CA 0.907 55.696 54.840 -0.085 0.000 0.749 171 L CB -0.378 41.714 42.059 0.054 0.000 0.893 171 L HN 0.444 nan 8.230 nan 0.000 0.432 172 F N 1.061 120.996 119.950 -0.025 0.000 2.075 172 F HA -0.281 4.245 4.527 -0.001 0.000 0.297 172 F C 2.668 178.443 175.800 -0.042 0.000 1.113 172 F CA 2.126 60.135 58.000 0.015 0.000 1.218 172 F CB -0.111 38.885 39.000 -0.006 0.000 0.984 172 F HN 0.093 nan 8.300 nan 0.000 0.472 173 E N 0.231 120.480 120.200 0.082 0.000 2.110 173 E HA -0.206 4.145 4.350 0.003 0.000 0.193 173 E C 2.199 178.636 176.600 -0.273 0.000 0.988 173 E CA 0.982 57.331 56.400 -0.084 0.000 0.804 173 E CB -0.312 29.330 29.700 -0.096 0.000 0.745 173 E HN 0.479 nan 8.360 nan 0.000 0.458 174 A N 0.417 123.013 122.820 -0.373 0.000 1.877 174 A HA -0.152 4.170 4.320 0.003 0.000 0.216 174 A C 1.870 179.281 177.584 -0.288 0.000 1.186 174 A CA 1.277 53.093 52.037 -0.369 0.000 0.620 174 A CB -0.863 17.815 19.000 -0.538 0.000 0.822 174 A HN 0.370 nan 8.150 nan 0.000 0.443 175 F N 0.097 119.910 119.950 -0.228 0.000 2.234 175 F HA -0.010 4.521 4.527 0.006 0.000 0.299 175 F C 2.717 178.363 175.800 -0.258 0.000 1.087 175 F CA 0.684 58.551 58.000 -0.221 0.000 1.340 175 F CB -0.448 38.397 39.000 -0.258 0.000 1.031 175 F HN 0.260 nan 8.300 nan 0.000 0.500 176 A N -0.003 122.707 122.820 -0.184 0.000 1.902 176 A HA -0.205 4.117 4.320 0.003 0.000 0.217 176 A C 2.242 179.730 177.584 -0.159 0.000 1.181 176 A CA 1.623 53.534 52.037 -0.210 0.000 0.623 176 A CB -0.552 18.300 19.000 -0.247 0.000 0.818 176 A HN 0.317 nan 8.150 nan 0.000 0.443 177 K N -0.499 119.780 120.400 -0.203 0.000 2.057 177 K HA -0.066 4.256 4.320 0.003 0.000 0.207 177 K C 1.834 178.362 176.600 -0.120 0.000 1.049 177 K CA 1.377 57.524 56.287 -0.232 0.000 0.931 177 K CB -0.382 31.816 32.500 -0.503 0.000 0.714 177 K HN 0.275 nan 8.250 nan 0.000 0.440 178 V N 1.880 121.764 119.914 -0.051 0.000 2.392 178 V HA -0.261 3.861 4.120 0.003 0.000 0.249 178 V C 2.181 178.263 176.094 -0.019 0.000 1.059 178 V CA 1.394 63.710 62.300 0.026 0.000 1.051 178 V CB -0.430 31.434 31.823 0.068 0.000 0.658 178 V HN 0.273 nan 8.190 nan 0.000 0.455 179 I N 0.911 121.447 120.570 -0.057 0.000 2.163 179 I HA -0.213 3.959 4.170 0.003 0.000 0.243 179 I C 2.402 178.387 176.117 -0.220 0.000 1.085 179 I CA 2.228 63.453 61.300 -0.126 0.000 1.347 179 I CB -1.448 36.465 38.000 -0.146 0.000 1.044 179 I HN 0.637 nan 8.210 nan 0.000 0.408 180 C N -0.848 118.347 119.300 -0.176 0.000 2.791 180 C HA 0.333 4.795 4.460 0.003 0.000 0.270 180 C C 1.370 176.343 174.990 -0.028 0.000 1.257 180 C CA -0.461 58.453 59.018 -0.172 0.000 1.699 180 C CB -1.118 26.619 27.740 -0.005 0.000 1.904 180 C HN 0.426 nan 8.230 nan 0.000 0.603 181 N N 0.547 119.203 118.700 -0.073 0.000 2.143 181 N HA 0.108 4.850 4.740 0.003 0.000 0.222 181 N C -0.242 175.208 175.510 -0.099 0.000 1.264 181 N CA 0.079 53.084 53.050 -0.074 0.000 0.897 181 N CB 0.690 39.190 38.487 0.022 0.000 1.092 181 N HN 0.309 nan 8.380 nan 0.000 0.516 182 S N 0.980 116.635 115.700 -0.074 0.000 2.549 182 S HA 0.262 4.734 4.470 0.003 0.000 0.283 182 S C -0.262 174.290 174.600 -0.081 0.000 1.320 182 S CA 0.087 58.302 58.200 0.025 0.000 1.058 182 S CB 0.210 63.432 63.200 0.036 0.000 0.882 182 S HN 0.067 nan 8.310 nan 0.000 0.498 183 F N 1.338 121.426 119.950 0.229 0.000 2.436 183 F HA 0.278 4.808 4.527 0.003 0.000 0.340 183 F C 1.036 176.927 175.800 0.152 0.000 1.113 183 F CA -0.646 57.504 58.000 0.250 0.000 1.022 183 F CB 1.330 40.580 39.000 0.418 0.000 1.128 183 F HN 0.309 nan 8.300 nan 0.000 0.466 184 T N 5.256 119.951 114.554 0.234 0.000 2.761 184 T HA 0.401 4.753 4.350 0.003 0.000 0.296 184 T C 0.205 174.779 174.700 -0.209 0.000 0.934 184 T CA -0.212 61.927 62.100 0.066 0.000 1.091 184 T CB -0.018 68.897 68.868 0.079 0.000 0.896 184 T HN 0.272 nan 8.240 nan 0.000 0.515 185 I N 3.277 123.620 120.570 -0.379 0.000 2.352 185 I HA 0.255 4.427 4.170 0.003 0.000 0.290 185 I C 0.246 176.109 176.117 -0.423 0.000 1.036 185 I CA -0.514 60.237 61.300 -0.916 0.000 1.336 185 I CB 0.559 38.263 38.000 -0.493 0.000 1.407 185 I HN 0.560 nan 8.210 nan 0.000 0.497 186 C N 5.604 124.693 119.300 -0.352 0.000 2.391 186 C HA 0.396 4.858 4.460 0.003 0.000 0.339 186 C C 0.492 175.554 174.990 0.120 0.000 1.205 186 C CA -0.777 58.248 59.018 0.013 0.000 1.937 186 C CB 0.991 28.816 27.740 0.142 0.000 2.341 186 C HN 0.840 nan 8.230 nan 0.000 0.516 187 N N 1.567 120.359 118.700 0.154 0.000 2.327 187 N HA 0.305 5.047 4.740 0.003 0.000 0.257 187 N C 0.829 176.476 175.510 0.228 0.000 1.281 187 N CA 0.076 53.246 53.050 0.201 0.000 0.942 187 N CB 0.206 38.829 38.487 0.227 0.000 1.199 187 N HN 0.658 nan 8.380 nan 0.000 0.532 188 A N -1.072 121.894 122.820 0.243 0.000 2.024 188 A HA -0.118 4.203 4.320 0.003 0.000 0.220 188 A C 0.531 178.218 177.584 0.171 0.000 1.164 188 A CA 1.243 53.434 52.037 0.257 0.000 0.643 188 A CB -0.781 18.372 19.000 0.257 0.000 0.806 188 A HN 0.795 nan 8.150 nan 0.000 0.451 192 E N 2.495 122.715 120.200 0.032 0.000 2.415 192 E HA 0.132 4.483 4.350 0.003 0.000 0.260 192 E C 0.496 177.149 176.600 0.089 0.000 1.016 192 E CA 0.603 57.031 56.400 0.046 0.000 0.924 192 E CB 0.934 30.657 29.700 0.037 0.000 0.961 192 E HN 0.519 nan 8.360 nan 0.000 0.459 193 V N 0.080 120.051 119.914 0.095 0.000 3.497 193 V HA 0.445 4.567 4.120 0.003 0.000 0.272 193 V C 0.555 176.713 176.094 0.107 0.000 1.474 193 V CA 0.427 62.823 62.300 0.161 0.000 1.025 193 V CB 0.799 32.757 31.823 0.224 0.000 0.820 193 V HN 0.576 nan 8.190 nan 0.000 0.437 194 G N -0.880 107.957 108.800 0.062 0.000 2.663 194 G HA2 0.607 4.569 3.960 0.003 0.000 0.299 194 G HA3 0.607 4.569 3.960 0.003 0.000 0.299 194 G C -2.057 172.887 174.900 0.072 0.000 1.372 194 G CA -0.088 45.065 45.100 0.088 0.000 0.781 194 G HN 0.742 nan 8.290 nan 0.000 0.491 195 V N -0.534 119.461 119.914 0.134 0.000 2.777 195 V HA 0.909 5.031 4.120 0.003 0.000 0.306 195 V C -0.074 176.156 176.094 0.227 0.000 1.112 195 V CA 0.562 62.955 62.300 0.155 0.000 0.917 195 V CB 1.727 33.622 31.823 0.119 0.000 1.018 195 V HN 1.786 nan 8.190 nan 0.000 0.426 196 G N 4.996 113.981 108.800 0.308 0.000 2.690 196 G HA2 0.682 4.644 3.960 0.003 0.000 0.291 196 G HA3 0.682 4.644 3.960 0.003 0.000 0.291 196 G C -1.934 173.164 174.900 0.332 0.000 1.403 196 G CA -0.831 44.431 45.100 0.270 0.000 0.864 196 G HN 0.795 nan 8.290 nan 0.000 0.480 197 L N 0.320 121.626 121.223 0.138 0.000 2.307 197 L HA 0.493 4.834 4.340 0.003 0.000 0.284 197 L C -1.192 175.707 176.870 0.048 0.000 1.023 197 L CA -0.811 54.184 54.840 0.258 0.000 0.810 197 L CB 1.582 43.780 42.059 0.232 0.000 1.231 197 L HN 0.551 nan 8.230 nan 0.000 0.423 198 Y N 3.130 123.625 120.300 0.325 0.000 2.705 198 Y HA 0.262 4.814 4.550 0.003 0.000 0.355 198 Y C -1.899 174.127 175.900 0.209 0.000 1.039 198 Y CA -1.516 56.674 58.100 0.150 0.000 1.233 198 Y CB 0.970 39.340 38.460 -0.149 0.000 1.103 198 Y HN 0.453 nan 8.280 nan 0.000 0.624 199 P HA -0.138 nan 4.420 nan 0.000 0.218 199 P C 1.475 178.960 177.300 0.307 0.000 1.149 199 P CA 1.496 64.786 63.100 0.317 0.000 0.817 199 P CB 0.469 32.322 31.700 0.255 0.000 0.785 200 S N -0.560 115.254 115.700 0.190 0.000 2.382 200 S HA -0.099 4.373 4.470 0.003 0.000 0.228 200 S C 1.756 176.272 174.600 -0.140 0.000 1.027 200 S CA 0.974 59.169 58.200 -0.009 0.000 0.991 200 S CB -0.855 62.215 63.200 -0.218 0.000 0.823 200 S HN 0.058 nan 8.310 nan 0.000 0.469 201 I N 1.577 122.101 120.570 -0.075 0.000 2.546 201 I HA -0.008 4.163 4.170 0.003 0.000 0.255 201 I C 2.017 178.243 176.117 0.182 0.000 1.163 201 I CA 0.837 62.087 61.300 -0.082 0.000 1.457 201 I CB -1.564 36.268 38.000 -0.280 0.000 1.092 201 I HN 0.155 nan 8.210 nan 0.000 0.434 202 S N 0.922 116.819 115.700 0.328 0.000 2.500 202 S HA -0.017 4.454 4.470 0.003 0.000 0.239 202 S C 2.012 176.705 174.600 0.155 0.000 0.989 202 S CA 0.558 58.967 58.200 0.349 0.000 0.951 202 S CB -0.277 63.151 63.200 0.380 0.000 0.759 202 S HN 0.409 nan 8.310 nan 0.000 0.523 203 L N 0.720 121.934 121.223 -0.015 0.000 2.275 203 L HA 0.026 4.368 4.340 0.003 0.000 0.215 203 L C 0.244 177.073 176.870 -0.069 0.000 1.119 203 L CA 0.433 55.146 54.840 -0.212 0.000 0.790 203 L CB -0.353 41.495 42.059 -0.350 0.000 0.919 203 L HN 0.234 nan 8.230 nan 0.000 0.443 204 L N 1.371 122.617 121.223 0.038 0.000 2.500 204 L HA 0.010 4.352 4.340 0.003 0.000 0.272 204 L C 0.393 177.365 176.870 0.170 0.000 1.149 204 L CA -0.058 54.837 54.840 0.092 0.000 0.897 204 L CB -0.226 41.914 42.059 0.134 0.000 1.178 204 L HN 0.171 nan 8.230 nan 0.000 0.473 205 N N 1.078 119.806 118.700 0.047 0.000 2.424 205 N HA 0.076 4.817 4.740 0.003 0.000 0.257 205 N C -0.394 174.993 175.510 -0.205 0.000 1.250 205 N CA -0.416 52.602 53.050 -0.054 0.000 0.946 205 N CB 0.597 38.989 38.487 -0.158 0.000 1.175 205 N HN 0.522 nan 8.380 nan 0.000 0.477 206 H N -1.101 117.551 119.070 -0.696 0.000 2.481 206 H HA 0.430 4.988 4.556 0.004 0.000 0.339 206 H C -0.767 174.330 175.328 -0.386 0.000 1.131 206 H CA -0.148 55.367 56.048 -0.889 0.000 1.301 206 H CB 0.773 29.727 29.762 -1.347 0.000 1.476 206 H HN 0.304 nan 8.280 nan 0.000 0.529 207 S N 2.815 117.855 115.700 -1.100 0.000 2.548 207 S HA 0.221 4.693 4.470 0.003 0.000 0.276 207 S C 0.275 174.371 174.600 -0.840 0.000 1.129 207 S CA -0.793 56.929 58.200 -0.797 0.000 0.931 207 S CB 0.585 63.584 63.200 -0.334 0.000 1.068 207 S HN 0.862 nan 8.310 nan 0.000 0.480 208 C N 2.323 121.368 119.300 -0.425 0.000 2.511 208 C HA 0.236 4.697 4.460 0.003 0.000 0.277 208 C C 0.809 175.754 174.990 -0.076 0.000 1.451 208 C CA 0.114 59.057 59.018 -0.124 0.000 1.735 208 C CB -1.655 26.105 27.740 0.033 0.000 1.704 208 C HN 0.832 nan 8.230 nan 0.000 0.571 209 D N 0.563 120.905 120.400 -0.097 0.000 2.621 209 D HA 0.227 4.869 4.640 0.003 0.000 0.274 209 D C -2.463 173.801 176.300 -0.059 0.000 1.215 209 D CA -1.053 52.925 54.000 -0.037 0.000 0.810 209 D CB 0.787 41.592 40.800 0.009 0.000 1.248 209 D HN 0.156 nan 8.370 nan 0.000 0.517 210 P HA 0.243 nan 4.420 nan 0.000 0.276 210 P C 0.295 177.568 177.300 -0.046 0.000 1.244 210 P CA -0.353 62.700 63.100 -0.078 0.000 0.801 210 P CB 1.031 32.688 31.700 -0.071 0.000 1.006 211 N N -0.547 118.124 118.700 -0.048 0.000 2.254 211 N HA 0.058 4.800 4.740 0.003 0.000 0.190 211 N C -0.184 175.303 175.510 -0.038 0.000 1.107 211 N CA 0.076 53.103 53.050 -0.038 0.000 0.869 211 N CB -0.446 38.018 38.487 -0.038 0.000 0.983 211 N HN 0.210 nan 8.380 nan 0.000 0.487 212 C N -1.307 117.968 119.300 -0.041 0.000 2.913 212 C HA 0.848 5.310 4.460 0.003 0.000 0.322 212 C C -0.208 174.745 174.990 -0.062 0.000 1.292 212 C CA -0.820 58.170 59.018 -0.046 0.000 1.649 212 C CB 1.437 29.156 27.740 -0.036 0.000 2.139 212 C HN 0.328 nan 8.230 nan 0.000 0.475 213 S N 0.247 115.896 115.700 -0.086 0.000 2.541 213 S HA 0.803 5.275 4.470 0.003 0.000 0.271 213 S C -1.193 173.316 174.600 -0.151 0.000 1.133 213 S CA -0.557 57.567 58.200 -0.127 0.000 0.876 213 S CB 0.902 63.994 63.200 -0.180 0.000 1.105 213 S HN 0.738 nan 8.310 nan 0.000 0.470 214 I N 1.890 122.355 120.570 -0.175 0.000 2.562 214 I HA 0.924 5.096 4.170 0.003 0.000 0.301 214 I C -0.672 175.230 176.117 -0.358 0.000 1.003 214 I CA -1.052 60.067 61.300 -0.302 0.000 1.127 214 I CB 1.779 39.550 38.000 -0.382 0.000 1.304 214 I HN 0.447 nan 8.210 nan 0.000 0.446 215 V N 1.651 121.289 119.914 -0.460 0.000 2.962 215 V HA 0.633 4.755 4.120 0.003 0.000 0.313 215 V C -1.061 174.759 176.094 -0.456 0.000 1.099 215 V CA -0.721 61.350 62.300 -0.381 0.000 0.971 215 V CB 1.785 33.331 31.823 -0.461 0.000 1.028 215 V HN 0.701 nan 8.190 nan 0.000 0.430 216 F N 1.177 121.156 119.950 0.048 0.000 2.480 216 F HA 0.554 5.083 4.527 0.003 0.000 0.329 216 F C 0.435 176.351 175.800 0.192 0.000 1.091 216 F CA -0.429 57.617 58.000 0.077 0.000 0.972 216 F CB 1.816 40.850 39.000 0.057 0.000 1.150 216 F HN 0.707 nan 8.300 nan 0.000 0.467 217 N N 2.030 120.866 118.700 0.228 0.000 2.682 217 N HA 0.459 5.200 4.740 0.003 0.000 0.252 217 N C 0.268 175.853 175.510 0.125 0.000 1.081 217 N CA 0.136 53.197 53.050 0.019 0.000 0.844 217 N CB 0.555 38.838 38.487 -0.340 0.000 1.167 217 N HN 0.913 nan 8.380 nan 0.000 0.523 218 G N 3.784 112.659 108.800 0.124 0.000 2.574 218 G HA2 -0.286 3.676 3.960 0.003 0.000 0.286 218 G HA3 -0.286 3.676 3.960 0.003 0.000 0.286 218 G C -1.769 173.114 174.900 -0.028 0.000 1.212 218 G CA 0.025 45.147 45.100 0.036 0.000 0.979 218 G HN 0.500 nan 8.290 nan 0.000 0.557 219 P HA 0.127 nan 4.420 nan 0.000 0.245 219 P C 0.272 177.527 177.300 -0.076 0.000 1.206 219 P CA 0.613 63.521 63.100 -0.319 0.000 0.781 219 P CB -0.110 31.015 31.700 -0.958 0.000 0.994 220 H N 0.751 119.885 119.070 0.106 0.000 2.848 220 H HA 0.194 4.752 4.556 0.003 0.000 0.317 220 H C 0.312 175.678 175.328 0.063 0.000 1.046 220 H CA -0.214 55.891 56.048 0.095 0.000 1.470 220 H CB 0.838 30.608 29.762 0.013 0.000 1.483 220 H HN 0.126 nan 8.280 nan 0.000 0.548 221 L N 4.481 125.746 121.223 0.069 0.000 2.325 221 L HA 0.434 4.776 4.340 0.003 0.000 0.278 221 L C -1.115 175.632 176.870 -0.205 0.000 1.023 221 L CA -0.832 53.810 54.840 -0.331 0.000 0.811 221 L CB 0.899 42.488 42.059 -0.783 0.000 1.249 221 L HN 0.423 nan 8.230 nan 0.000 0.431 222 L N 5.616 126.682 121.223 -0.261 0.000 2.333 222 L HA 0.466 4.807 4.340 0.003 0.000 0.280 222 L C -0.913 175.841 176.870 -0.192 0.000 1.004 222 L CA -0.699 54.049 54.840 -0.154 0.000 0.820 222 L CB 1.891 43.898 42.059 -0.088 0.000 1.247 222 L HN 0.508 nan 8.230 nan 0.000 0.416 223 L N 4.629 125.791 121.223 -0.101 0.000 2.272 223 L HA 0.564 4.906 4.340 0.003 0.000 0.289 223 L C -0.527 176.311 176.870 -0.053 0.000 1.032 223 L CA 0.141 54.928 54.840 -0.088 0.000 0.810 223 L CB 0.766 42.809 42.059 -0.028 0.000 1.205 223 L HN 0.542 nan 8.230 nan 0.000 0.422 224 R N 4.119 124.574 120.500 -0.075 0.000 2.750 224 R HA 0.795 5.137 4.340 0.003 0.000 0.281 224 R C -0.776 175.493 176.300 -0.052 0.000 0.972 224 R CA -0.958 55.108 56.100 -0.058 0.000 0.912 224 R CB 1.737 31.994 30.300 -0.072 0.000 1.187 224 R HN 0.774 nan 8.270 nan 0.000 0.464 225 A N 1.261 124.058 122.820 -0.038 0.000 2.425 225 A HA 0.275 4.596 4.320 0.003 0.000 0.249 225 A C 0.971 178.531 177.584 -0.039 0.000 1.084 225 A CA -0.386 51.630 52.037 -0.036 0.000 0.781 225 A CB 0.369 19.352 19.000 -0.028 0.000 1.019 225 A HN 0.671 nan 8.150 nan 0.000 0.490 226 V N -0.932 118.959 119.914 -0.037 0.000 3.432 226 V HA 0.448 4.569 4.120 0.003 0.000 0.298 226 V C 0.302 176.384 176.094 -0.019 0.000 1.464 226 V CA -0.287 61.995 62.300 -0.030 0.000 1.046 226 V CB -0.745 31.058 31.823 -0.033 0.000 0.887 226 V HN 0.711 nan 8.190 nan 0.000 0.441 227 R N 0.146 120.632 120.500 -0.022 0.000 2.831 227 R HA 0.506 4.848 4.340 0.003 0.000 0.266 227 R C -1.381 174.905 176.300 -0.024 0.000 1.051 227 R CA -0.686 55.402 56.100 -0.020 0.000 0.943 227 R CB 0.634 30.921 30.300 -0.021 0.000 1.228 227 R HN 0.196 nan 8.270 nan 0.000 0.467 228 D N 1.560 121.946 120.400 -0.023 0.000 2.389 228 D HA 0.286 4.928 4.640 0.003 0.000 0.247 228 D C -0.017 176.264 176.300 -0.030 0.000 1.128 228 D CA 0.500 54.485 54.000 -0.025 0.000 0.884 228 D CB 0.886 41.672 40.800 -0.024 0.000 1.194 228 D HN 0.225 nan 8.370 nan 0.000 0.441 229 I N 1.830 122.380 120.570 -0.033 0.000 2.499 229 I HA 0.126 4.298 4.170 0.003 0.000 0.288 229 I C 0.519 176.610 176.117 -0.043 0.000 1.048 229 I CA -0.844 60.431 61.300 -0.040 0.000 1.062 229 I CB 1.920 39.895 38.000 -0.041 0.000 1.238 229 I HN 0.285 nan 8.210 nan 0.000 0.426 230 E N 5.599 125.770 120.200 -0.049 0.000 2.314 230 E HA 0.442 4.794 4.350 0.003 0.000 0.262 230 E C -0.607 175.954 176.600 -0.065 0.000 1.093 230 E CA -0.826 55.544 56.400 -0.051 0.000 0.908 230 E CB 1.502 31.174 29.700 -0.047 0.000 1.091 230 E HN 0.240 nan 8.360 nan 0.000 0.425 231 V N 1.813 121.689 119.914 -0.063 0.000 2.681 231 V HA 0.098 4.219 4.120 0.003 0.000 0.306 231 V C 1.531 177.561 176.094 -0.106 0.000 1.077 231 V CA 1.749 64.004 62.300 -0.077 0.000 1.224 231 V CB -0.191 31.595 31.823 -0.061 0.000 0.879 231 V HN 1.070 nan 8.190 nan 0.000 0.494 232 G N 3.162 111.871 108.800 -0.151 0.000 2.205 232 G HA2 -0.287 3.675 3.960 0.003 0.000 0.261 232 G HA3 -0.287 3.675 3.960 0.003 0.000 0.261 232 G C 0.238 174.982 174.900 -0.261 0.000 0.980 232 G CA 0.418 45.383 45.100 -0.226 0.000 0.632 232 G HN 0.860 nan 8.290 nan 0.000 0.533 233 E N 0.980 121.073 120.200 -0.178 0.000 2.338 233 E HA 0.407 4.759 4.350 0.003 0.000 0.272 233 E C 0.444 176.948 176.600 -0.159 0.000 1.029 233 E CA -0.427 55.888 56.400 -0.141 0.000 0.872 233 E CB 0.331 29.979 29.700 -0.087 0.000 1.015 233 E HN 0.411 nan 8.360 nan 0.000 0.417 234 E N 4.078 124.218 120.200 -0.100 0.000 2.384 234 E HA 0.045 4.397 4.350 0.003 0.000 0.266 234 E C -0.667 175.930 176.600 -0.005 0.000 1.012 234 E CA -0.273 56.128 56.400 0.002 0.000 0.901 234 E CB 0.561 30.355 29.700 0.155 0.000 0.967 234 E HN 0.454 nan 8.360 nan 0.000 0.435 235 L N 4.285 125.516 121.223 0.013 0.000 2.326 235 L HA 0.334 4.676 4.340 0.003 0.000 0.278 235 L C 0.345 177.214 176.870 -0.001 0.000 1.092 235 L CA -0.425 54.412 54.840 -0.004 0.000 0.810 235 L CB 1.094 43.150 42.059 -0.006 0.000 1.153 235 L HN 0.645 nan 8.230 nan 0.000 0.439 236 T N 0.902 115.440 114.554 -0.027 0.000 2.903 236 T HA 0.773 5.125 4.350 0.003 0.000 0.299 236 T C -0.503 174.174 174.700 -0.039 0.000 1.093 236 T CA -0.790 61.279 62.100 -0.051 0.000 1.002 236 T CB 2.166 70.966 68.868 -0.113 0.000 1.127 236 T HN 0.512 nan 8.240 nan 0.000 0.488 237 I N -1.364 119.201 120.570 -0.008 0.000 2.957 237 I HA 0.772 4.944 4.170 0.003 0.000 0.310 237 I C -0.396 175.717 176.117 -0.006 0.000 1.063 237 I CA -1.327 59.995 61.300 0.037 0.000 1.033 237 I CB 1.863 39.954 38.000 0.151 0.000 1.230 237 I HN 0.828 nan 8.210 nan 0.000 0.447 238 C N 3.833 123.165 119.300 0.053 0.000 2.303 238 C HA 0.388 4.850 4.460 0.003 0.000 0.341 238 C C 1.244 176.467 174.990 0.388 0.000 1.244 238 C CA -0.309 58.774 59.018 0.109 0.000 1.765 238 C CB -0.607 27.203 27.740 0.117 0.000 2.379 238 C HN 0.781 nan 8.230 nan 0.000 0.530 239 Y N 4.216 124.730 120.300 0.356 0.000 2.574 239 Y HA 0.181 4.733 4.550 0.003 0.000 0.294 239 Y C 0.957 176.949 175.900 0.154 0.000 1.142 239 Y CA 0.865 59.052 58.100 0.146 0.000 1.314 239 Y CB -0.586 37.776 38.460 -0.162 0.000 0.991 239 Y HN 0.545 nan 8.280 nan 0.000 0.555 240 L N -1.083 120.337 121.223 0.327 0.000 2.323 240 L HA 0.316 4.657 4.340 0.003 0.000 0.265 240 L C 0.512 177.490 176.870 0.179 0.000 1.012 240 L CA -1.190 53.779 54.840 0.214 0.000 0.820 240 L CB 1.151 43.295 42.059 0.141 0.000 1.334 240 L HN -0.196 nan 8.230 nan 0.000 0.427 246 S N 0.199 115.829 115.700 -0.117 0.000 2.399 246 S HA -0.131 4.341 4.470 0.003 0.000 0.231 246 S C 1.442 175.998 174.600 -0.074 0.000 1.022 246 S CA 1.505 59.651 58.200 -0.091 0.000 0.983 246 S CB -0.789 62.357 63.200 -0.090 0.000 0.803 246 S HN 0.768 nan 8.310 nan 0.000 0.480 247 E N 1.295 121.456 120.200 -0.064 0.000 2.077 247 E HA -0.142 4.210 4.350 0.003 0.000 0.193 247 E C 2.261 178.834 176.600 -0.044 0.000 0.989 247 E CA 1.443 57.816 56.400 -0.045 0.000 0.800 247 E CB -0.150 29.537 29.700 -0.022 0.000 0.746 247 E HN 0.728 nan 8.360 nan 0.000 0.452 248 E N 0.386 120.558 120.200 -0.046 0.000 2.072 248 E HA -0.116 4.236 4.350 0.003 0.000 0.190 248 E C 2.174 178.742 176.600 -0.053 0.000 0.982 248 E CA 0.507 56.885 56.400 -0.036 0.000 0.803 248 E CB 0.040 29.725 29.700 -0.026 0.000 0.755 248 E HN 0.137 nan 8.360 nan 0.000 0.453 249 R N 0.659 121.117 120.500 -0.070 0.000 2.073 249 R HA -0.132 4.210 4.340 0.003 0.000 0.234 249 R C 2.491 178.718 176.300 -0.121 0.000 1.134 249 R CA 1.296 57.345 56.100 -0.084 0.000 0.952 249 R CB -0.356 29.901 30.300 -0.072 0.000 0.850 249 R HN 0.073 nan 8.270 nan 0.000 0.433 250 R N 1.680 122.116 120.500 -0.108 0.000 2.094 250 R HA -0.219 4.122 4.340 0.003 0.000 0.239 250 R C 2.274 178.499 176.300 -0.125 0.000 1.137 250 R CA 2.188 58.213 56.100 -0.124 0.000 0.943 250 R CB -0.192 30.057 30.300 -0.085 0.000 0.850 250 R HN 0.074 nan 8.270 nan 0.000 0.433 251 K N 0.148 120.497 120.400 -0.086 0.000 2.032 251 K HA -0.250 4.072 4.320 0.003 0.000 0.209 251 K C 2.237 178.788 176.600 -0.081 0.000 1.048 251 K CA 1.995 58.239 56.287 -0.072 0.000 0.927 251 K CB -0.128 32.344 32.500 -0.046 0.000 0.712 251 K HN 0.335 nan 8.250 nan 0.000 0.441 252 Q N 0.367 120.123 119.800 -0.074 0.000 2.119 252 Q HA -0.094 4.248 4.340 0.003 0.000 0.201 252 Q C 2.173 178.140 176.000 -0.056 0.000 0.972 252 Q CA 1.148 56.920 55.803 -0.052 0.000 0.847 252 Q CB 0.041 28.774 28.738 -0.008 0.000 0.903 252 Q HN 0.388 nan 8.270 nan 0.000 0.433 253 L N -0.143 120.984 121.223 -0.161 0.000 2.141 253 L HA -0.164 4.178 4.340 0.003 0.000 0.209 253 L C 2.591 179.262 176.870 -0.332 0.000 1.094 253 L CA 0.994 55.624 54.840 -0.351 0.000 0.763 253 L CB -0.300 41.246 42.059 -0.854 0.000 0.908 253 L HN 0.165 nan 8.230 nan 0.000 0.437 254 R N 0.021 120.379 120.500 -0.238 0.000 2.062 254 R HA -0.138 4.204 4.340 0.003 0.000 0.231 254 R C 1.966 178.210 176.300 -0.093 0.000 1.136 254 R CA 1.684 57.697 56.100 -0.145 0.000 0.948 254 R CB -0.255 29.980 30.300 -0.108 0.000 0.845 254 R HN 0.287 nan 8.270 nan 0.000 0.430 255 D N -0.258 120.086 120.400 -0.093 0.000 2.144 255 D HA -0.166 4.476 4.640 0.003 0.000 0.200 255 D C 1.770 177.992 176.300 -0.129 0.000 0.978 255 D CA 1.198 55.144 54.000 -0.091 0.000 0.833 255 D CB 0.023 40.774 40.800 -0.082 0.000 0.961 255 D HN 0.304 nan 8.370 nan 0.000 0.470 256 Q N -1.414 118.274 119.800 -0.186 0.000 2.394 256 Q HA -0.013 4.328 4.340 0.003 0.000 0.218 256 Q C 0.720 176.453 176.000 -0.446 0.000 0.907 256 Q CA 0.431 56.002 55.803 -0.387 0.000 0.919 256 Q CB 0.346 28.732 28.738 -0.586 0.000 1.051 256 Q HN 0.249 nan 8.270 nan 0.000 0.538 257 Y N -1.767 118.524 120.300 -0.014 0.000 2.500 257 Y HA 0.254 4.807 4.550 0.005 0.000 0.246 257 Y C 0.278 176.279 175.900 0.167 0.000 1.146 257 Y CA -0.536 57.634 58.100 0.116 0.000 1.230 257 Y CB 0.684 39.315 38.460 0.285 0.000 1.214 257 Y HN 0.092 nan 8.280 nan 0.000 0.526 258 C N 2.082 121.468 119.300 0.143 0.000 4.167 258 C HA -0.234 4.228 4.460 0.003 0.000 0.302 258 C C -0.025 175.101 174.990 0.225 0.000 1.384 258 C CA 0.325 59.415 59.018 0.120 0.000 2.041 258 C CB -3.333 24.470 27.740 0.106 0.000 1.303 258 C HN 0.525 nan 8.230 nan 0.000 0.718 259 F N -1.954 118.032 119.950 0.059 0.000 2.685 259 F HA 0.858 5.386 4.527 0.002 0.000 0.315 259 F C -0.740 175.063 175.800 0.006 0.000 1.126 259 F CA -1.162 56.854 58.000 0.027 0.000 0.950 259 F CB 1.007 40.020 39.000 0.021 0.000 1.360 259 F HN -0.046 nan 8.300 nan 0.000 0.469 260 E N 1.458 121.756 120.200 0.164 0.000 2.151 260 E HA 0.270 4.622 4.350 0.003 0.000 0.275 260 E C -1.197 175.540 176.600 0.228 0.000 0.936 260 E CA -0.574 55.858 56.400 0.053 0.000 0.777 260 E CB 1.798 31.531 29.700 0.055 0.000 1.108 260 E HN 0.862 nan 8.360 nan 0.000 0.401 261 C N 3.920 123.294 119.300 0.123 0.000 2.394 261 C HA 0.170 4.632 4.460 0.003 0.000 0.362 261 C C 0.950 176.013 174.990 0.121 0.000 1.268 261 C CA -0.406 58.753 59.018 0.235 0.000 1.828 261 C CB -0.712 27.152 27.740 0.208 0.000 2.442 261 C HN 0.682 nan 8.230 nan 0.000 0.549 262 D N 3.567 124.036 120.400 0.115 0.000 2.368 262 D HA 0.052 4.693 4.640 0.003 0.000 0.218 262 D C 0.973 177.311 176.300 0.063 0.000 1.112 262 D CA -0.201 53.840 54.000 0.067 0.000 0.834 262 D CB -1.000 39.834 40.800 0.057 0.000 0.953 262 D HN 0.678 nan 8.370 nan 0.000 0.505 263 C N -1.284 118.059 119.300 0.072 0.000 2.705 263 C HA 0.329 4.791 4.460 0.003 0.000 0.365 263 C C 1.949 176.993 174.990 0.091 0.000 1.353 263 C CA -0.984 58.081 59.018 0.080 0.000 2.339 263 C CB -0.540 27.238 27.740 0.064 0.000 2.576 263 C HN 0.282 nan 8.230 nan 0.000 0.716 264 F N 1.662 121.607 119.950 -0.007 0.000 2.161 264 F HA -0.015 4.514 4.527 0.003 0.000 0.300 264 F C 2.599 178.394 175.800 -0.008 0.000 1.089 264 F CA 1.982 59.977 58.000 -0.008 0.000 1.282 264 F CB -0.352 38.641 39.000 -0.013 0.000 1.010 264 F HN 0.686 nan 8.300 nan 0.000 0.485 265 R N -0.704 119.735 120.500 -0.102 0.000 2.092 265 R HA -0.158 4.184 4.340 0.003 0.000 0.231 265 R C 2.283 178.458 176.300 -0.208 0.000 1.119 265 R CA 1.561 57.541 56.100 -0.199 0.000 0.970 265 R CB -1.093 29.189 30.300 -0.030 0.000 0.864 265 R HN 0.374 nan 8.270 nan 0.000 0.440 266 C N 0.457 119.684 119.300 -0.121 0.000 2.466 266 C HA -0.035 4.427 4.460 0.003 0.000 0.278 266 C C 2.514 177.427 174.990 -0.127 0.000 1.288 266 C CA 0.431 59.392 59.018 -0.095 0.000 1.722 266 C CB -0.667 27.054 27.740 -0.032 0.000 2.017 266 C HN 0.512 nan 8.230 nan 0.000 0.488 267 Q N 0.374 120.086 119.800 -0.147 0.000 2.181 267 Q HA -0.162 4.180 4.340 0.003 0.000 0.205 267 Q C 1.903 177.776 176.000 -0.211 0.000 0.980 267 Q CA 2.041 57.757 55.803 -0.145 0.000 0.862 267 Q CB -0.265 28.411 28.738 -0.102 0.000 0.905 267 Q HN 0.868 nan 8.270 nan 0.000 0.429 268 T N -3.938 110.399 114.554 -0.362 0.000 3.085 268 T HA 0.141 4.493 4.350 0.003 0.000 0.264 268 T C 0.029 174.585 174.700 -0.241 0.000 1.019 268 T CA -0.361 61.533 62.100 -0.343 0.000 0.910 268 T CB 0.437 68.954 68.868 -0.586 0.000 1.059 268 T HN 0.182 nan 8.240 nan 0.000 0.542 269 Q N 1.225 120.903 119.800 -0.202 0.000 2.453 269 Q HA -0.183 4.159 4.340 0.003 0.000 0.294 269 Q C -0.688 175.229 176.000 -0.138 0.000 1.295 269 Q CA 0.660 56.378 55.803 -0.142 0.000 0.853 269 Q CB -1.930 26.748 28.738 -0.100 0.000 1.193 269 Q HN 0.752 nan 8.270 nan 0.000 0.461 270 D N 0.558 120.854 120.400 -0.173 0.000 2.451 270 D HA -0.001 4.641 4.640 0.003 0.000 0.254 270 D C 0.510 176.773 176.300 -0.062 0.000 1.204 270 D CA 1.153 55.083 54.000 -0.117 0.000 0.896 270 D CB 0.360 41.093 40.800 -0.111 0.000 1.136 270 D HN 0.292 nan 8.370 nan 0.000 0.499 271 K N 1.915 122.301 120.400 -0.024 0.000 3.609 271 K HA -0.228 4.094 4.320 0.003 0.000 0.277 271 K C 0.668 177.250 176.600 -0.031 0.000 1.196 271 K CA 1.104 57.404 56.287 0.022 0.000 1.022 271 K CB -1.143 31.409 32.500 0.087 0.000 1.292 271 K HN 0.438 nan 8.250 nan 0.000 0.484 272 D N 0.746 121.096 120.400 -0.084 0.000 2.133 272 D HA -0.163 4.479 4.640 0.003 0.000 0.192 272 D C 1.885 178.124 176.300 -0.100 0.000 1.001 272 D CA 1.903 55.831 54.000 -0.121 0.000 0.844 272 D CB -0.220 40.518 40.800 -0.102 0.000 0.944 272 D HN 0.526 nan 8.370 nan 0.000 0.447 273 A N 0.728 123.518 122.820 -0.050 0.000 1.877 273 A HA -0.120 4.202 4.320 0.003 0.000 0.216 273 A C 1.125 178.697 177.584 -0.020 0.000 1.186 273 A CA 1.118 53.140 52.037 -0.026 0.000 0.620 273 A CB -0.397 18.600 19.000 -0.004 0.000 0.822 273 A HN 0.114 nan 8.150 nan 0.000 0.443 277 T N -1.435 113.081 114.554 -0.064 0.000 2.813 277 T HA 0.659 5.011 4.350 0.003 0.000 0.297 277 T C 0.762 175.562 174.700 0.166 0.000 1.036 277 T CA 0.502 62.645 62.100 0.072 0.000 1.044 277 T CB 1.865 70.766 68.868 0.054 0.000 0.993 277 T HN 0.611 nan 8.240 nan 0.000 0.535 278 G N 0.905 109.825 108.800 0.199 0.000 2.710 278 G HA2 -0.044 3.918 3.960 0.003 0.000 0.668 278 G HA3 -0.044 3.918 3.960 0.003 0.000 0.668 278 G C -0.820 174.255 174.900 0.291 0.000 1.320 278 G CA -0.331 44.910 45.100 0.234 0.000 0.860 278 G HN 1.185 nan 8.290 nan 0.000 0.538 279 D N -0.434 120.078 120.400 0.187 0.000 2.383 279 D HA 0.357 4.998 4.640 0.003 0.000 0.252 279 D C 1.433 177.649 176.300 -0.140 0.000 1.166 279 D CA 0.631 54.664 54.000 0.055 0.000 0.879 279 D CB 0.896 41.700 40.800 0.006 0.000 1.164 279 D HN 0.591 nan 8.370 nan 0.000 0.462 280 E N 2.540 122.547 120.200 -0.322 0.000 2.085 280 E HA -0.365 3.987 4.350 0.003 0.000 0.194 280 E C 2.030 178.078 176.600 -0.921 0.000 0.994 280 E CA 1.818 57.615 56.400 -1.006 0.000 0.801 280 E CB -0.034 29.320 29.700 -0.577 0.000 0.743 280 E HN 0.692 nan 8.360 nan 0.000 0.453 281 Q N 0.258 119.788 119.800 -0.450 0.000 2.096 281 Q HA -0.146 4.195 4.340 0.003 0.000 0.204 281 Q C 2.276 178.119 176.000 -0.261 0.000 0.982 281 Q CA 2.025 57.641 55.803 -0.312 0.000 0.850 281 Q CB -1.098 27.534 28.738 -0.178 0.000 0.901 281 Q HN 0.285 nan 8.270 nan 0.000 0.422 282 V N 0.349 120.150 119.914 -0.189 0.000 2.261 282 V HA -0.258 3.864 4.120 0.003 0.000 0.246 282 V C 2.467 178.566 176.094 0.008 0.000 1.047 282 V CA 1.868 64.133 62.300 -0.057 0.000 1.015 282 V CB -1.188 30.649 31.823 0.024 0.000 0.642 282 V HN 0.989 nan 8.190 nan 0.000 0.446 283 W N 0.396 121.707 121.300 0.018 0.000 2.465 283 W HA -0.040 4.621 4.660 0.002 0.000 0.268 283 W C 1.819 178.270 176.519 -0.113 0.000 1.242 283 W CA 0.577 57.937 57.345 0.025 0.000 1.248 283 W CB -0.840 28.717 29.460 0.161 0.000 1.118 283 W HN 0.178 nan 8.180 nan 0.000 0.587 284 K N 1.701 121.974 120.400 -0.211 0.000 2.026 284 K HA -0.148 4.174 4.320 0.003 0.000 0.208 284 K C 1.767 178.295 176.600 -0.120 0.000 1.048 284 K CA 1.913 58.074 56.287 -0.209 0.000 0.929 284 K CB -0.613 31.682 32.500 -0.341 0.000 0.713 284 K HN 0.383 nan 8.250 nan 0.000 0.439 285 E N 0.526 120.668 120.200 -0.096 0.000 2.106 285 E HA -0.103 4.249 4.350 0.003 0.000 0.192 285 E C 2.092 178.676 176.600 -0.027 0.000 0.984 285 E CA 0.843 57.208 56.400 -0.058 0.000 0.806 285 E CB -0.057 29.615 29.700 -0.046 0.000 0.750 285 E HN -0.047 nan 8.360 nan 0.000 0.458 286 V N 1.539 121.460 119.914 0.011 0.000 2.343 286 V HA -0.306 3.815 4.120 0.003 0.000 0.247 286 V C 2.564 178.654 176.094 -0.007 0.000 1.051 286 V CA 2.136 64.462 62.300 0.043 0.000 1.036 286 V CB -0.585 31.317 31.823 0.131 0.000 0.654 286 V HN 0.303 nan 8.190 nan 0.000 0.451 287 Q N 0.049 119.771 119.800 -0.129 0.000 2.096 287 Q HA -0.315 4.027 4.340 0.003 0.000 0.204 287 Q C 2.222 178.146 176.000 -0.128 0.000 0.982 287 Q CA 2.363 57.990 55.803 -0.293 0.000 0.850 287 Q CB -0.117 28.230 28.738 -0.652 0.000 0.901 287 Q HN 0.684 nan 8.270 nan 0.000 0.422 288 E N 0.193 120.337 120.200 -0.094 0.000 2.031 288 E HA -0.134 4.218 4.350 0.003 0.000 0.193 288 E C 1.959 178.541 176.600 -0.031 0.000 0.994 288 E CA 2.013 58.379 56.400 -0.057 0.000 0.800 288 E CB -0.310 29.357 29.700 -0.055 0.000 0.752 288 E HN 0.352 nan 8.360 nan 0.000 0.447 289 S N 0.186 115.873 115.700 -0.020 0.000 2.400 289 S HA -0.130 4.342 4.470 0.003 0.000 0.232 289 S C 1.909 176.513 174.600 0.007 0.000 1.025 289 S CA 0.981 59.179 58.200 -0.004 0.000 0.993 289 S CB -0.310 62.892 63.200 0.004 0.000 0.808 289 S HN 0.259 nan 8.310 nan 0.000 0.478 290 L N 1.093 122.325 121.223 0.015 0.000 2.131 290 L HA -0.126 4.216 4.340 0.003 0.000 0.210 290 L C 2.394 179.280 176.870 0.027 0.000 1.092 290 L CA 1.076 55.937 54.840 0.036 0.000 0.759 290 L CB -0.329 41.772 42.059 0.069 0.000 0.903 290 L HN 0.285 nan 8.230 nan 0.000 0.435 291 K N 0.301 120.708 120.400 0.012 0.000 2.020 291 K HA -0.263 4.059 4.320 0.003 0.000 0.212 291 K C 2.521 179.126 176.600 0.008 0.000 1.050 291 K CA 2.169 58.461 56.287 0.009 0.000 0.929 291 K CB -0.354 32.145 32.500 -0.003 0.000 0.714 291 K HN 0.298 nan 8.250 nan 0.000 0.443 292 K N 1.538 121.939 120.400 0.001 0.000 2.026 292 K HA -0.109 4.213 4.320 0.003 0.000 0.208 292 K C 1.995 178.597 176.600 0.002 0.000 1.048 292 K CA 1.706 57.990 56.287 -0.004 0.000 0.929 292 K CB -1.017 31.478 32.500 -0.009 0.000 0.713 292 K HN 0.156 nan 8.250 nan 0.000 0.439 293 I N 0.870 121.447 120.570 0.011 0.000 2.163 293 I HA -0.309 3.863 4.170 0.003 0.000 0.243 293 I C 2.699 178.827 176.117 0.018 0.000 1.085 293 I CA 1.890 63.201 61.300 0.018 0.000 1.347 293 I CB -0.225 37.793 38.000 0.029 0.000 1.044 293 I HN 0.483 nan 8.210 nan 0.000 0.408 294 E N 0.278 120.493 120.200 0.026 0.000 2.077 294 E HA -0.285 4.066 4.350 0.003 0.000 0.193 294 E C 2.000 178.616 176.600 0.026 0.000 0.989 294 E CA 1.332 57.748 56.400 0.027 0.000 0.800 294 E CB -0.049 29.673 29.700 0.037 0.000 0.746 294 E HN 0.391 nan 8.360 nan 0.000 0.452 295 E N 1.142 121.365 120.200 0.037 0.000 2.058 295 E HA -0.203 4.149 4.350 0.003 0.000 0.194 295 E C 1.900 178.561 176.600 0.103 0.000 0.997 295 E CA 1.179 57.625 56.400 0.077 0.000 0.801 295 E CB -0.240 29.480 29.700 0.034 0.000 0.746 295 E HN 0.200 nan 8.360 nan 0.000 0.450 296 L N 0.384 121.615 121.223 0.013 0.000 2.046 296 L HA -0.160 4.182 4.340 0.003 0.000 0.208 296 L C 2.772 179.581 176.870 -0.100 0.000 1.077 296 L CA 1.757 56.579 54.840 -0.030 0.000 0.747 296 L CB -0.508 41.525 42.059 -0.043 0.000 0.896 296 L HN 0.160 nan 8.230 nan 0.000 0.432 297 K N 0.464 120.787 120.400 -0.128 0.000 2.063 297 K HA -0.201 4.121 4.320 0.003 0.000 0.208 297 K C 2.089 178.493 176.600 -0.327 0.000 1.048 297 K CA 1.407 57.518 56.287 -0.293 0.000 0.928 297 K CB -0.126 32.313 32.500 -0.102 0.000 0.713 297 K HN 0.274 nan 8.250 nan 0.000 0.442 298 A N 0.194 122.946 122.820 -0.115 0.000 2.070 298 A HA -0.140 4.182 4.320 0.003 0.000 0.220 298 A C 0.945 178.474 177.584 -0.091 0.000 1.159 298 A CA 1.439 53.418 52.037 -0.098 0.000 0.656 298 A CB -0.568 18.411 19.000 -0.034 0.000 0.800 298 A HN 0.470 nan 8.150 nan 0.000 0.453 299 H N -4.042 115.011 119.070 -0.029 0.000 2.505 299 H HA 0.213 4.771 4.556 0.002 0.000 0.289 299 H C -0.613 174.749 175.328 0.057 0.000 1.052 299 H CA -0.378 55.701 56.048 0.051 0.000 1.156 299 H CB -0.184 29.561 29.762 -0.029 0.000 1.507 299 H HN 0.561 nan 8.280 nan 0.000 0.548 300 W N 0.688 121.718 121.300 -0.450 0.000 5.271 300 W HA -0.265 4.397 4.660 0.002 0.000 0.364 300 W C -0.400 175.560 176.519 -0.931 0.000 1.342 300 W CA -0.034 56.776 57.345 -0.893 0.000 0.899 300 W CB -1.844 27.370 29.460 -0.410 0.000 2.450 300 W HN 0.088 nan 8.180 nan 0.000 1.508 301 K N 0.179 120.292 120.400 -0.478 0.000 2.518 301 K HA 0.090 4.411 4.320 0.003 0.000 0.244 301 K C 1.026 177.527 176.600 -0.165 0.000 1.232 301 K CA -0.374 55.775 56.287 -0.231 0.000 1.189 301 K CB -0.883 31.558 32.500 -0.098 0.000 1.737 301 K HN 0.383 nan 8.250 nan 0.000 0.333 302 W N 0.895 122.255 121.300 0.100 0.000 2.342 302 W HA -0.165 4.498 4.660 0.004 0.000 0.297 302 W C 1.799 178.351 176.519 0.056 0.000 1.213 302 W CA 0.463 57.848 57.345 0.068 0.000 1.251 302 W CB 0.049 29.554 29.460 0.076 0.000 1.136 302 W HN 0.499 nan 8.180 nan 0.000 0.526 303 E N 0.231 120.585 120.200 0.258 0.000 2.072 303 E HA -0.235 4.117 4.350 0.003 0.000 0.191 303 E C 2.106 178.777 176.600 0.118 0.000 0.985 303 E CA 1.322 57.823 56.400 0.168 0.000 0.801 303 E CB -0.277 29.498 29.700 0.126 0.000 0.750 303 E HN 0.446 nan 8.360 nan 0.000 0.452 304 Q N 0.069 119.920 119.800 0.085 0.000 2.119 304 Q HA -0.111 4.231 4.340 0.003 0.000 0.201 304 Q C 2.332 178.368 176.000 0.060 0.000 0.972 304 Q CA 0.984 56.818 55.803 0.052 0.000 0.847 304 Q CB 0.099 28.848 28.738 0.018 0.000 0.903 304 Q HN 0.141 nan 8.270 nan 0.000 0.433 305 V N 1.129 121.093 119.914 0.083 0.000 2.255 305 V HA -0.268 3.854 4.120 0.003 0.000 0.247 305 V C 2.169 178.327 176.094 0.106 0.000 1.051 305 V CA 1.622 63.981 62.300 0.099 0.000 1.018 305 V CB -0.538 31.385 31.823 0.166 0.000 0.641 305 V HN 0.319 nan 8.190 nan 0.000 0.445 306 L N 0.426 121.734 121.223 0.142 0.000 2.042 306 L HA 0.064 4.406 4.340 0.003 0.000 0.210 306 L C 1.655 178.576 176.870 0.085 0.000 1.076 306 L CA 1.746 56.658 54.840 0.120 0.000 0.749 306 L CB -0.980 41.169 42.059 0.149 0.000 0.893 306 L HN 0.284 nan 8.230 nan 0.000 0.432 310 Q N 1.763 121.563 119.800 0.001 0.000 2.124 310 Q HA -0.090 4.252 4.340 0.003 0.000 0.202 310 Q C 2.306 178.334 176.000 0.047 0.000 0.977 310 Q CA 1.811 57.642 55.803 0.047 0.000 0.850 310 Q CB -0.171 28.623 28.738 0.094 0.000 0.901 310 Q HN 0.761 nan 8.270 nan 0.000 0.429 311 A N 0.359 123.201 122.820 0.036 0.000 2.070 311 A HA -0.132 4.190 4.320 0.003 0.000 0.220 311 A C 1.869 179.472 177.584 0.031 0.000 1.159 311 A CA 1.027 53.085 52.037 0.034 0.000 0.656 311 A CB -0.329 18.687 19.000 0.028 0.000 0.800 311 A HN 0.298 nan 8.150 nan 0.000 0.453 312 I N -1.257 119.327 120.570 0.022 0.000 2.512 312 I HA -0.041 4.131 4.170 0.003 0.000 0.247 312 I C 2.120 178.253 176.117 0.028 0.000 1.094 312 I CA 0.619 61.933 61.300 0.024 0.000 1.427 312 I CB -0.196 37.816 38.000 0.019 0.000 1.149 312 I HN 0.193 nan 8.210 nan 0.000 0.438 313 I N 0.212 120.786 120.570 0.005 0.000 2.226 313 I HA -0.217 3.955 4.170 0.003 0.000 0.245 313 I C 1.348 177.518 176.117 0.088 0.000 1.100 313 I CA 1.327 62.638 61.300 0.018 0.000 1.374 313 I CB -0.133 37.829 38.000 -0.064 0.000 1.057 313 I HN 0.063 nan 8.210 nan 0.000 0.413 314 S N 0.630 116.387 115.700 0.095 0.000 2.537 314 S HA 0.147 4.618 4.470 0.003 0.000 0.246 314 S C 0.511 175.155 174.600 0.075 0.000 1.036 314 S CA -0.440 57.825 58.200 0.108 0.000 1.041 314 S CB -0.151 63.126 63.200 0.128 0.000 0.799 314 S HN 0.428 nan 8.310 nan 0.000 0.456 315 S N 1.116 116.852 115.700 0.061 0.000 2.563 315 S HA 0.143 4.615 4.470 0.003 0.000 0.284 315 S C 0.794 175.421 174.600 0.045 0.000 1.331 315 S CA -0.365 57.863 58.200 0.047 0.000 1.047 315 S CB 0.293 63.518 63.200 0.041 0.000 0.859 315 S HN 0.443 nan 8.310 nan 0.000 0.514 316 N N 1.017 119.739 118.700 0.036 0.000 2.396 316 N HA -0.024 4.718 4.740 0.003 0.000 0.180 316 N C 0.641 176.168 175.510 0.028 0.000 1.028 316 N CA 0.952 54.021 53.050 0.031 0.000 0.893 316 N CB 0.026 38.528 38.487 0.025 0.000 0.967 316 N HN 0.769 nan 8.380 nan 0.000 0.440 317 S N -0.296 115.421 115.700 0.027 0.000 2.745 317 S HA 0.290 4.761 4.470 0.003 0.000 0.292 317 S C 0.012 174.630 174.600 0.031 0.000 1.127 317 S CA -0.963 57.251 58.200 0.024 0.000 1.007 317 S CB 1.203 64.413 63.200 0.016 0.000 1.165 317 S HN 0.014 nan 8.310 nan 0.000 0.544 318 E N 0.647 120.863 120.200 0.027 0.000 2.534 318 E HA 0.062 4.413 4.350 0.003 0.000 0.264 318 E C -0.363 176.266 176.600 0.048 0.000 0.981 318 E CA 0.699 57.120 56.400 0.035 0.000 0.948 318 E CB 0.260 29.977 29.700 0.028 0.000 0.934 318 E HN 0.510 nan 8.360 nan 0.000 0.459 319 R N 2.982 123.518 120.500 0.059 0.000 2.828 319 R HA 0.552 4.894 4.340 0.003 0.000 0.264 319 R C -0.497 175.855 176.300 0.088 0.000 1.022 319 R CA -1.056 55.087 56.100 0.071 0.000 1.021 319 R CB 1.073 31.415 30.300 0.070 0.000 1.163 319 R HN 0.457 nan 8.270 nan 0.000 0.494 320 L N 2.230 123.513 121.223 0.100 0.000 2.344 320 L HA 0.495 4.836 4.340 0.003 0.000 0.272 320 L C -1.970 174.955 176.870 0.092 0.000 1.035 320 L CA -2.224 52.689 54.840 0.122 0.000 0.807 320 L CB 1.360 43.516 42.059 0.161 0.000 1.237 320 L HN 0.345 nan 8.230 nan 0.000 0.442 321 P HA 0.045 nan 4.420 nan 0.000 0.271 321 P C -0.549 176.787 177.300 0.060 0.000 1.218 321 P CA -0.255 62.885 63.100 0.067 0.000 0.780 321 P CB 0.796 32.533 31.700 0.063 0.000 0.901 322 D N 1.173 121.602 120.400 0.048 0.000 2.309 322 D HA -0.087 4.554 4.640 0.003 0.000 0.212 322 D C 1.526 177.876 176.300 0.084 0.000 0.968 322 D CA 0.802 54.832 54.000 0.050 0.000 0.882 322 D CB -0.195 40.622 40.800 0.027 0.000 0.918 322 D HN 0.397 nan 8.370 nan 0.000 0.503 323 I N 0.301 120.919 120.570 0.081 0.000 3.059 323 I HA -0.089 4.083 4.170 0.003 0.000 0.270 323 I C 0.682 176.898 176.117 0.166 0.000 1.238 323 I CA 0.044 61.430 61.300 0.144 0.000 1.478 323 I CB 0.159 38.192 38.000 0.054 0.000 1.097 323 I HN -0.169 nan 8.210 nan 0.000 0.455 324 N N 2.298 121.024 118.700 0.044 0.000 2.440 324 N HA -0.070 4.671 4.740 0.003 0.000 0.265 324 N C 1.382 176.792 175.510 -0.168 0.000 1.239 324 N CA 0.221 53.219 53.050 -0.086 0.000 0.909 324 N CB 0.870 39.340 38.487 -0.028 0.000 1.066 324 N HN 0.421 nan 8.380 nan 0.000 0.474 325 I N 2.224 122.524 120.570 -0.449 0.000 2.361 325 I HA -0.243 3.928 4.170 0.003 0.000 0.251 325 I C 0.948 176.786 176.117 -0.465 0.000 1.133 325 I CA 1.016 61.980 61.300 -0.561 0.000 1.413 325 I CB -0.477 37.011 38.000 -0.852 0.000 1.073 325 I HN 0.376 nan 8.210 nan 0.000 0.424 326 Y N 1.377 121.612 120.300 -0.109 0.000 2.220 326 Y HA -0.177 4.374 4.550 0.003 0.000 0.291 326 Y C 2.890 178.796 175.900 0.009 0.000 1.129 326 Y CA 1.568 59.651 58.100 -0.028 0.000 1.161 326 Y CB -1.111 37.363 38.460 0.024 0.000 0.997 326 Y HN 0.213 nan 8.280 nan 0.000 0.522 327 Q N 0.662 120.542 119.800 0.133 0.000 2.096 327 Q HA -0.192 4.149 4.340 0.003 0.000 0.204 327 Q C 2.122 178.153 176.000 0.051 0.000 0.982 327 Q CA 1.671 57.527 55.803 0.087 0.000 0.850 327 Q CB -0.661 28.125 28.738 0.080 0.000 0.901 327 Q HN 0.466 nan 8.270 nan 0.000 0.422 328 L N 0.475 121.725 121.223 0.045 0.000 2.017 328 L HA -0.133 4.209 4.340 0.003 0.000 0.208 328 L C 1.841 178.771 176.870 0.100 0.000 1.073 328 L CA 1.969 56.863 54.840 0.090 0.000 0.745 328 L CB -0.458 41.681 42.059 0.135 0.000 0.894 328 L HN 0.155 nan 8.230 nan 0.000 0.432 329 K N -1.275 119.168 120.400 0.070 0.000 2.097 329 K HA -0.131 4.191 4.320 0.003 0.000 0.206 329 K C 1.952 178.589 176.600 0.063 0.000 1.049 329 K CA 1.479 57.816 56.287 0.084 0.000 0.933 329 K CB -0.342 32.206 32.500 0.079 0.000 0.717 329 K HN 0.247 nan 8.250 nan 0.000 0.442 330 V N 1.827 121.768 119.914 0.045 0.000 2.343 330 V HA -0.230 3.892 4.120 0.003 0.000 0.247 330 V C 2.185 178.234 176.094 -0.076 0.000 1.051 330 V CA 1.556 63.855 62.300 -0.002 0.000 1.036 330 V CB -0.375 31.449 31.823 0.001 0.000 0.654 330 V HN 0.266 nan 8.190 nan 0.000 0.451 331 L N -0.389 120.788 121.223 -0.076 0.000 2.046 331 L HA -0.175 4.167 4.340 0.003 0.000 0.208 331 L C 2.394 179.221 176.870 -0.072 0.000 1.077 331 L CA 1.520 56.275 54.840 -0.142 0.000 0.747 331 L CB -0.742 41.273 42.059 -0.074 0.000 0.896 331 L HN 0.325 nan 8.230 nan 0.000 0.432 332 D N -0.342 120.062 120.400 0.005 0.000 2.092 332 D HA -0.193 4.449 4.640 0.003 0.000 0.193 332 D C 2.269 178.583 176.300 0.024 0.000 0.994 332 D CA 1.558 55.575 54.000 0.029 0.000 0.828 332 D CB -0.429 40.439 40.800 0.113 0.000 0.963 332 D HN 0.366 nan 8.370 nan 0.000 0.450 333 C N 1.341 120.663 119.300 0.036 0.000 2.425 333 C HA 0.141 4.603 4.460 0.003 0.000 0.277 333 C C 1.717 176.742 174.990 0.059 0.000 1.280 333 C CA -0.054 59.008 59.018 0.073 0.000 1.744 333 C CB -1.047 26.739 27.740 0.076 0.000 1.989 333 C HN 0.310 nan 8.230 nan 0.000 0.491 337 A N 0.969 123.663 122.820 -0.210 0.000 1.883 337 A HA -0.190 4.131 4.320 0.003 0.000 0.217 337 A C 2.363 179.859 177.584 -0.146 0.000 1.186 337 A CA 2.066 54.053 52.037 -0.085 0.000 0.624 337 A CB -1.044 18.114 19.000 0.262 0.000 0.822 337 A HN 0.428 nan 8.150 nan 0.000 0.444 338 C N -0.769 118.506 119.300 -0.041 0.000 2.429 338 C HA -0.085 4.377 4.460 0.003 0.000 0.277 338 C C 2.569 177.483 174.990 -0.126 0.000 1.262 338 C CA 0.934 59.935 59.018 -0.029 0.000 1.733 338 C CB -1.415 26.357 27.740 0.054 0.000 2.010 338 C HN 0.624 nan 8.230 nan 0.000 0.483 339 I N 1.302 121.756 120.570 -0.194 0.000 2.179 339 I HA -0.207 3.965 4.170 0.003 0.000 0.242 339 I C 2.257 178.214 176.117 -0.267 0.000 1.088 339 I CA 1.465 62.634 61.300 -0.218 0.000 1.357 339 I CB -0.550 37.316 38.000 -0.224 0.000 1.051 339 I HN 0.442 nan 8.210 nan 0.000 0.409 340 N N 0.617 119.045 118.700 -0.454 0.000 2.396 340 N HA -0.052 4.689 4.740 0.003 0.000 0.180 340 N C 1.679 177.054 175.510 -0.226 0.000 1.028 340 N CA 1.072 53.837 53.050 -0.476 0.000 0.893 340 N CB 0.068 37.851 38.487 -1.174 0.000 0.967 340 N HN 0.373 nan 8.380 nan 0.000 0.440 341 L N -0.331 120.796 121.223 -0.161 0.000 2.592 341 L HA 0.191 4.533 4.340 0.003 0.000 0.227 341 L C 1.197 178.046 176.870 -0.034 0.000 1.127 341 L CA 0.030 54.852 54.840 -0.030 0.000 0.884 341 L CB -0.052 42.025 42.059 0.029 0.000 1.065 341 L HN 0.105 nan 8.230 nan 0.000 0.457 342 G N 0.875 109.628 108.800 -0.077 0.000 2.153 342 G HA2 -0.294 3.668 3.960 0.003 0.000 0.252 342 G HA3 -0.294 3.668 3.960 0.003 0.000 0.252 342 G C 0.235 175.092 174.900 -0.072 0.000 0.994 342 G CA -0.123 44.929 45.100 -0.081 0.000 0.698 342 G HN 0.284 nan 8.290 nan 0.000 0.521 343 L N 1.055 122.242 121.223 -0.060 0.000 2.422 343 L HA 0.369 4.710 4.340 0.003 0.000 0.256 343 L C 1.967 178.795 176.870 -0.070 0.000 1.202 343 L CA -0.614 54.199 54.840 -0.045 0.000 1.119 343 L CB 0.129 42.182 42.059 -0.010 0.000 1.383 343 L HN 0.164 nan 8.230 nan 0.000 0.411 344 L N -0.194 120.975 121.223 -0.090 0.000 2.156 344 L HA -0.106 4.236 4.340 0.003 0.000 0.208 344 L C 2.010 178.830 176.870 -0.084 0.000 1.095 344 L CA 0.776 55.552 54.840 -0.108 0.000 0.770 344 L CB -0.140 41.824 42.059 -0.158 0.000 0.914 344 L HN 0.488 nan 8.230 nan 0.000 0.439 345 E N 0.500 120.657 120.200 -0.072 0.000 2.051 345 E HA -0.239 4.113 4.350 0.003 0.000 0.192 345 E C 2.029 178.564 176.600 -0.108 0.000 0.991 345 E CA 1.153 57.507 56.400 -0.076 0.000 0.799 345 E CB -0.138 29.519 29.700 -0.072 0.000 0.748 345 E HN 0.415 nan 8.360 nan 0.000 0.449 346 E N 0.185 120.305 120.200 -0.133 0.000 2.072 346 E HA -0.157 4.195 4.350 0.003 0.000 0.191 346 E C 1.987 178.374 176.600 -0.354 0.000 0.985 346 E CA 0.923 57.173 56.400 -0.250 0.000 0.801 346 E CB -0.109 29.495 29.700 -0.159 0.000 0.750 346 E HN 0.251 nan 8.360 nan 0.000 0.452 347 A N 1.005 123.734 122.820 -0.151 0.000 1.908 347 A HA -0.196 4.125 4.320 0.003 0.000 0.218 347 A C 2.127 179.666 177.584 -0.075 0.000 1.181 347 A CA 1.397 53.394 52.037 -0.068 0.000 0.627 347 A CB -0.666 18.298 19.000 -0.061 0.000 0.818 347 A HN 0.385 nan 8.150 nan 0.000 0.445 348 L N -1.690 119.487 121.223 -0.077 0.000 2.056 348 L HA -0.053 4.289 4.340 0.003 0.000 0.207 348 L C 2.145 179.011 176.870 -0.005 0.000 1.078 348 L CA 2.018 56.832 54.840 -0.043 0.000 0.749 348 L CB -0.802 41.236 42.059 -0.035 0.000 0.901 348 L HN 0.406 nan 8.230 nan 0.000 0.433 349 F N -0.504 119.315 119.950 -0.219 0.000 2.069 349 F HA -0.290 4.238 4.527 0.003 0.000 0.298 349 F C 2.176 177.917 175.800 -0.098 0.000 1.113 349 F CA 1.816 59.690 58.000 -0.209 0.000 1.214 349 F CB -0.826 37.978 39.000 -0.326 0.000 0.978 349 F HN 0.178 nan 8.300 nan 0.000 0.474 350 Y N 0.459 120.667 120.300 -0.153 0.000 2.145 350 Y HA -0.022 4.530 4.550 0.003 0.000 0.286 350 Y C 2.862 178.647 175.900 -0.193 0.000 1.145 350 Y CA 0.784 58.741 58.100 -0.238 0.000 1.148 350 Y CB -1.654 36.739 38.460 -0.111 0.000 0.981 350 Y HN 0.117 nan 8.280 nan 0.000 0.507 351 G N -0.827 107.976 108.800 0.006 0.000 2.440 351 G HA2 -0.244 3.718 3.960 0.003 0.000 0.218 351 G HA3 -0.244 3.718 3.960 0.003 0.000 0.218 351 G C 1.741 176.581 174.900 -0.099 0.000 1.154 351 G CA 1.723 46.779 45.100 -0.073 0.000 0.767 351 G HN 0.385 nan 8.290 nan 0.000 0.552 352 T N 0.598 115.108 114.554 -0.074 0.000 2.746 352 T HA -0.087 4.265 4.350 0.003 0.000 0.267 352 T C 2.444 177.102 174.700 -0.070 0.000 1.039 352 T CA 1.154 63.219 62.100 -0.058 0.000 1.142 352 T CB -0.151 68.709 68.868 -0.014 0.000 0.866 352 T HN 0.258 nan 8.240 nan 0.000 0.444 353 R N 1.241 121.672 120.500 -0.114 0.000 2.193 353 R HA -0.010 4.331 4.340 0.003 0.000 0.229 353 R C 1.672 177.941 176.300 -0.051 0.000 1.110 353 R CA 0.997 57.032 56.100 -0.107 0.000 0.988 353 R CB -0.486 29.693 30.300 -0.201 0.000 0.871 353 R HN 0.550 nan 8.270 nan 0.000 0.458 357 P HA -0.089 nan 4.420 nan 0.000 0.216 357 P C 0.935 178.277 177.300 0.070 0.000 1.150 357 P CA 1.355 64.425 63.100 -0.049 0.000 0.837 357 P CB -0.130 31.657 31.700 0.146 0.000 0.786 358 Y N -0.470 119.893 120.300 0.105 0.000 2.165 358 Y HA -0.213 4.339 4.550 0.003 0.000 0.286 358 Y C 2.860 178.885 175.900 0.209 0.000 1.155 358 Y CA 1.140 59.407 58.100 0.278 0.000 1.164 358 Y CB -0.279 38.242 38.460 0.103 0.000 0.978 358 Y HN -0.193 nan 8.280 nan 0.000 0.513 359 R N 0.630 121.245 120.500 0.192 0.000 2.091 359 R HA -0.206 4.136 4.340 0.003 0.000 0.238 359 R C 1.977 178.280 176.300 0.005 0.000 1.136 359 R CA 1.985 58.140 56.100 0.092 0.000 0.959 359 R CB -0.474 29.848 30.300 0.037 0.000 0.856 359 R HN 0.374 nan 8.270 nan 0.000 0.437 360 I N -0.232 120.247 120.570 -0.152 0.000 2.252 360 I HA -0.224 3.948 4.170 0.003 0.000 0.245 360 I C 1.398 177.339 176.117 -0.292 0.000 1.102 360 I CA 1.072 62.173 61.300 -0.331 0.000 1.385 360 I CB -0.110 37.505 38.000 -0.643 0.000 1.064 360 I HN 0.105 nan 8.210 nan 0.000 0.414 361 F N -0.555 119.325 119.950 -0.116 0.000 2.754 361 F HA 0.146 4.676 4.527 0.004 0.000 0.297 361 F C 0.641 176.080 175.800 -0.603 0.000 1.122 361 F CA -0.032 57.739 58.000 -0.382 0.000 1.400 361 F CB -0.280 38.384 39.000 -0.559 0.000 1.117 361 F HN -0.131 nan 8.300 nan 0.000 0.587 362 F N 1.956 121.883 119.950 -0.038 0.000 2.471 362 F HA 0.366 4.894 4.527 0.003 0.000 0.318 362 F C -2.251 173.559 175.800 0.017 0.000 1.308 362 F CA -2.643 55.307 58.000 -0.084 0.000 1.162 362 F CB -0.308 38.583 39.000 -0.183 0.000 1.383 362 F HN -0.240 nan 8.300 nan 0.000 0.552 363 P HA 0.290 nan 4.420 nan 0.000 0.272 363 P C 0.805 178.177 177.300 0.121 0.000 1.230 363 P CA 0.616 63.776 63.100 0.100 0.000 0.788 363 P CB 1.160 32.893 31.700 0.055 0.000 0.949 364 G N 1.829 110.681 108.800 0.088 0.000 2.527 364 G HA2 -0.198 3.764 3.960 0.003 0.000 0.268 364 G HA3 -0.198 3.764 3.960 0.003 0.000 0.268 364 G C -0.618 174.341 174.900 0.097 0.000 1.175 364 G CA 0.052 45.197 45.100 0.075 0.000 0.962 364 G HN 0.671 nan 8.290 nan 0.000 0.560 365 S N 1.146 116.899 115.700 0.089 0.000 2.520 365 S HA 0.591 5.063 4.470 0.003 0.000 0.324 365 S C -0.536 174.141 174.600 0.128 0.000 1.069 365 S CA -0.444 57.809 58.200 0.087 0.000 1.121 365 S CB 1.179 64.397 63.200 0.031 0.000 0.971 365 S HN 0.778 nan 8.310 nan 0.000 0.463 366 H N 4.795 123.918 119.070 0.089 0.000 2.589 366 H HA 0.326 4.884 4.556 0.003 0.000 0.351 366 H C -2.281 173.095 175.328 0.079 0.000 1.074 366 H CA -2.023 54.094 56.048 0.116 0.000 1.203 366 H CB 2.411 32.319 29.762 0.242 0.000 1.558 366 H HN 0.263 nan 8.280 nan 0.000 0.522 367 P HA -0.134 nan 4.420 nan 0.000 0.220 367 P C 1.421 178.871 177.300 0.250 0.000 1.148 367 P CA 0.619 63.834 63.100 0.191 0.000 0.803 367 P CB 0.679 32.389 31.700 0.016 0.000 0.782 368 V N 0.795 120.926 119.914 0.362 0.000 2.358 368 V HA -0.179 3.943 4.120 0.003 0.000 0.246 368 V C 3.015 179.031 176.094 -0.131 0.000 1.047 368 V CA 1.900 64.242 62.300 0.070 0.000 1.035 368 V CB -1.132 30.652 31.823 -0.064 0.000 0.658 368 V HN 0.074 nan 8.190 nan 0.000 0.452 369 R N 0.340 120.689 120.500 -0.251 0.000 2.081 369 R HA -0.127 4.215 4.340 0.003 0.000 0.235 369 R C 2.348 178.642 176.300 -0.009 0.000 1.131 369 R CA 1.795 57.836 56.100 -0.098 0.000 0.960 369 R CB -0.799 29.491 30.300 -0.017 0.000 0.856 369 R HN 0.515 nan 8.270 nan 0.000 0.436 370 G N 0.026 108.842 108.800 0.027 0.000 2.446 370 G HA2 -0.236 3.726 3.960 0.003 0.000 0.217 370 G HA3 -0.236 3.726 3.960 0.003 0.000 0.217 370 G C 1.388 176.257 174.900 -0.052 0.000 1.168 370 G CA 1.012 46.109 45.100 -0.005 0.000 0.771 370 G HN 0.244 nan 8.290 nan 0.000 0.551 371 V N 0.455 120.347 119.914 -0.036 0.000 2.358 371 V HA -0.196 3.926 4.120 0.003 0.000 0.246 371 V C 2.751 178.801 176.094 -0.073 0.000 1.047 371 V CA 2.262 64.529 62.300 -0.055 0.000 1.035 371 V CB -0.357 31.469 31.823 0.005 0.000 0.658 371 V HN 0.461 nan 8.190 nan 0.000 0.452 372 Q N 0.048 119.787 119.800 -0.100 0.000 2.084 372 Q HA -0.115 4.227 4.340 0.003 0.000 0.202 372 Q C 1.125 177.024 176.000 -0.169 0.000 0.978 372 Q CA 1.366 57.050 55.803 -0.198 0.000 0.844 372 Q CB -0.253 28.233 28.738 -0.421 0.000 0.898 372 Q HN 0.484 nan 8.270 nan 0.000 0.426 376 V N 1.393 121.260 119.914 -0.078 0.000 2.307 376 V HA -0.159 3.963 4.120 0.003 0.000 0.245 376 V C 2.227 178.293 176.094 -0.046 0.000 1.045 376 V CA 2.626 64.885 62.300 -0.069 0.000 1.024 376 V CB -0.647 31.128 31.823 -0.080 0.000 0.651 376 V HN 0.549 nan 8.190 nan 0.000 0.449 377 G N -0.678 108.100 108.800 -0.036 0.000 2.422 377 G HA2 -0.300 3.662 3.960 0.003 0.000 0.218 377 G HA3 -0.300 3.662 3.960 0.003 0.000 0.218 377 G C 1.649 176.541 174.900 -0.013 0.000 1.146 377 G CA 1.017 46.106 45.100 -0.019 0.000 0.769 377 G HN 0.482 nan 8.290 nan 0.000 0.547 378 K N -0.130 120.263 120.400 -0.013 0.000 2.097 378 K HA 0.087 4.409 4.320 0.003 0.000 0.205 378 K C 2.461 179.063 176.600 0.004 0.000 1.050 378 K CA 0.617 56.905 56.287 0.002 0.000 0.938 378 K CB -0.200 32.298 32.500 -0.003 0.000 0.718 378 K HN 0.339 nan 8.250 nan 0.000 0.442 379 L N 0.655 121.864 121.223 -0.024 0.000 2.056 379 L HA -0.189 4.152 4.340 0.003 0.000 0.207 379 L C 2.580 179.438 176.870 -0.021 0.000 1.078 379 L CA 1.297 56.119 54.840 -0.029 0.000 0.749 379 L CB -0.357 41.669 42.059 -0.054 0.000 0.901 379 L HN 0.254 nan 8.230 nan 0.000 0.433 380 Q N -0.398 119.377 119.800 -0.041 0.000 2.096 380 Q HA -0.263 4.079 4.340 0.003 0.000 0.204 380 Q C 2.224 178.147 176.000 -0.129 0.000 0.982 380 Q CA 1.569 57.328 55.803 -0.074 0.000 0.850 380 Q CB -0.286 28.415 28.738 -0.062 0.000 0.901 380 Q HN 0.320 nan 8.270 nan 0.000 0.422 381 L N 0.119 121.289 121.223 -0.087 0.000 2.046 381 L HA -0.208 4.133 4.340 0.003 0.000 0.208 381 L C 2.306 179.100 176.870 -0.127 0.000 1.077 381 L CA 1.896 56.667 54.840 -0.115 0.000 0.747 381 L CB -0.634 41.430 42.059 0.009 0.000 0.896 381 L HN 0.325 nan 8.230 nan 0.000 0.432 382 H N -0.772 118.233 119.070 -0.108 0.000 2.423 382 H HA -0.083 4.475 4.556 0.003 0.000 0.297 382 H C 1.661 176.918 175.328 -0.119 0.000 1.075 382 H CA 1.454 57.451 56.048 -0.085 0.000 1.342 382 H CB 0.383 30.112 29.762 -0.055 0.000 1.395 382 H HN 0.488 nan 8.280 nan 0.000 0.530 383 Q N 0.437 120.220 119.800 -0.028 0.000 2.435 383 Q HA 0.117 4.459 4.340 0.003 0.000 0.207 383 Q C 1.078 176.934 176.000 -0.240 0.000 0.956 383 Q CA 0.661 56.411 55.803 -0.090 0.000 0.917 383 Q CB 0.126 28.821 28.738 -0.071 0.000 0.997 383 Q HN 0.615 nan 8.270 nan 0.000 0.497 387 P HA -0.078 nan 4.420 nan 0.000 0.216 387 P C 0.940 178.269 177.300 0.048 0.000 1.153 387 P CA 1.680 64.832 63.100 0.086 0.000 0.844 387 P CB 0.110 31.850 31.700 0.066 0.000 0.787 388 Q N 0.548 120.363 119.800 0.025 0.000 2.084 388 Q HA 0.010 4.352 4.340 0.003 0.000 0.202 388 Q C 1.557 177.560 176.000 0.004 0.000 0.978 388 Q CA 1.141 56.947 55.803 0.007 0.000 0.844 388 Q CB -1.118 27.613 28.738 -0.010 0.000 0.898 388 Q HN 0.260 nan 8.270 nan 0.000 0.426 392 N N 1.214 119.925 118.700 0.018 0.000 2.171 392 N HA 0.091 4.833 4.740 0.003 0.000 0.184 392 N C 1.872 177.396 175.510 0.024 0.000 1.021 392 N CA 1.526 54.584 53.050 0.013 0.000 0.854 392 N CB -0.045 38.440 38.487 -0.003 0.000 0.994 392 N HN 0.472 nan 8.380 nan 0.000 0.426 393 L N 0.791 122.030 121.223 0.027 0.000 2.046 393 L HA -0.095 4.247 4.340 0.003 0.000 0.208 393 L C 2.450 179.363 176.870 0.071 0.000 1.077 393 L CA 1.063 55.927 54.840 0.040 0.000 0.747 393 L CB -0.276 41.800 42.059 0.029 0.000 0.896 393 L HN 0.110 nan 8.230 nan 0.000 0.432 394 R N -0.341 120.194 120.500 0.059 0.000 2.081 394 R HA -0.177 4.164 4.340 0.003 0.000 0.235 394 R C 2.235 178.613 176.300 0.130 0.000 1.131 394 R CA 1.246 57.399 56.100 0.089 0.000 0.960 394 R CB -0.489 29.841 30.300 0.051 0.000 0.856 394 R HN 0.187 nan 8.270 nan 0.000 0.436 395 L N 0.863 122.135 121.223 0.081 0.000 2.017 395 L HA -0.097 4.245 4.340 0.003 0.000 0.208 395 L C 2.275 179.184 176.870 0.064 0.000 1.073 395 L CA 1.989 56.869 54.840 0.066 0.000 0.745 395 L CB -0.746 41.338 42.059 0.041 0.000 0.894 395 L HN 0.122 nan 8.230 nan 0.000 0.432 396 A N -0.915 121.939 122.820 0.058 0.000 1.917 396 A HA -0.312 4.009 4.320 0.003 0.000 0.219 396 A C 2.308 179.926 177.584 0.057 0.000 1.182 396 A CA 2.181 54.239 52.037 0.035 0.000 0.633 396 A CB -1.278 17.734 19.000 0.021 0.000 0.819 396 A HN 0.570 nan 8.150 nan 0.000 0.448 397 F N 0.990 120.924 119.950 -0.026 0.000 2.146 397 F HA -0.130 4.399 4.527 0.003 0.000 0.298 397 F C 1.747 177.543 175.800 -0.006 0.000 1.096 397 F CA 1.936 59.924 58.000 -0.021 0.000 1.275 397 F CB -0.205 38.788 39.000 -0.011 0.000 1.008 397 F HN 0.233 nan 8.300 nan 0.000 0.480 398 D N 0.825 121.272 120.400 0.078 0.000 2.123 398 D HA -0.127 4.515 4.640 0.003 0.000 0.196 398 D C 1.241 177.496 176.300 -0.075 0.000 0.992 398 D CA 1.257 55.253 54.000 -0.007 0.000 0.833 398 D CB -0.300 40.535 40.800 0.059 0.000 0.954 398 D HN 0.221 nan 8.370 nan 0.000 0.455 402 V N 1.932 121.764 119.914 -0.137 0.000 2.379 402 V HA -0.085 4.037 4.120 0.003 0.000 0.243 402 V C 2.445 178.509 176.094 -0.050 0.000 1.035 402 V CA 2.336 64.591 62.300 -0.074 0.000 1.035 402 V CB 0.402 32.194 31.823 -0.053 0.000 0.673 402 V HN 0.665 nan 8.190 nan 0.000 0.457 403 T N -2.940 111.605 114.554 -0.015 0.000 3.035 403 T HA -0.060 4.292 4.350 0.003 0.000 0.259 403 T C 1.623 176.258 174.700 -0.108 0.000 1.078 403 T CA 1.250 63.332 62.100 -0.030 0.000 1.132 403 T CB -0.132 68.756 68.868 0.033 0.000 0.900 403 T HN 0.540 nan 8.240 nan 0.000 0.480 404 H N 1.116 120.108 119.070 -0.131 0.000 2.373 404 H HA 0.541 5.099 4.556 0.003 0.000 0.290 404 H C 1.529 176.835 175.328 -0.036 0.000 0.989 404 H CA 0.425 56.397 56.048 -0.126 0.000 1.250 404 H CB -0.146 29.474 29.762 -0.236 0.000 1.477 404 H HN 0.667 nan 8.280 nan 0.000 0.551 405 G N 0.684 109.523 108.800 0.064 0.000 2.860 405 G HA2 -0.317 3.645 3.960 0.003 0.000 0.553 405 G HA3 -0.317 3.645 3.960 0.003 0.000 0.553 405 G C 0.886 175.830 174.900 0.074 0.000 1.439 405 G CA 0.125 45.239 45.100 0.024 0.000 0.879 405 G HN 0.585 nan 8.290 nan 0.000 0.545 406 R N -0.245 120.287 120.500 0.054 0.000 2.189 406 R HA 0.043 4.384 4.340 0.003 0.000 0.223 406 R C 1.688 178.033 176.300 0.075 0.000 1.092 406 R CA 2.043 58.187 56.100 0.073 0.000 0.989 406 R CB -0.175 30.160 30.300 0.058 0.000 0.876 406 R HN 0.522 nan 8.270 nan 0.000 0.457 407 E N 0.369 120.606 120.200 0.062 0.000 2.418 407 E HA -0.038 4.314 4.350 0.003 0.000 0.197 407 E C -0.057 176.579 176.600 0.059 0.000 1.026 407 E CA 0.554 56.976 56.400 0.036 0.000 0.862 407 E CB -0.034 29.667 29.700 0.002 0.000 0.799 407 E HN 0.322 nan 8.360 nan 0.000 0.518 408 H N -0.006 119.094 119.070 0.049 0.000 2.517 408 H HA 0.123 4.681 4.556 0.003 0.000 0.317 408 H C 0.997 176.384 175.328 0.098 0.000 1.080 408 H CA 0.010 56.112 56.048 0.090 0.000 1.301 408 H CB 1.294 31.151 29.762 0.158 0.000 1.425 408 H HN 0.074 nan 8.280 nan 0.000 0.471 409 S N 4.253 119.997 115.700 0.075 0.000 2.419 409 S HA -0.174 4.297 4.470 0.003 0.000 0.233 409 S C 1.990 176.730 174.600 0.234 0.000 1.016 409 S CA 0.656 58.933 58.200 0.128 0.000 0.974 409 S CB -0.110 63.120 63.200 0.050 0.000 0.786 409 S HN 0.526 nan 8.310 nan 0.000 0.492 410 L N 1.132 122.633 121.223 0.463 0.000 2.191 410 L HA 0.094 4.436 4.340 0.003 0.000 0.212 410 L C 2.128 179.075 176.870 0.129 0.000 1.103 410 L CA 1.184 56.183 54.840 0.265 0.000 0.769 410 L CB -0.586 41.596 42.059 0.206 0.000 0.908 410 L HN 0.276 nan 8.230 nan 0.000 0.438 411 I N -0.314 120.350 120.570 0.156 0.000 2.226 411 I HA -0.266 3.905 4.170 0.003 0.000 0.245 411 I C 2.327 178.530 176.117 0.143 0.000 1.100 411 I CA 1.306 62.678 61.300 0.121 0.000 1.374 411 I CB -0.735 37.340 38.000 0.126 0.000 1.057 411 I HN 0.422 nan 8.210 nan 0.000 0.413 412 E N 0.503 120.781 120.200 0.130 0.000 2.118 412 E HA -0.237 4.115 4.350 0.003 0.000 0.195 412 E C 1.643 178.292 176.600 0.082 0.000 0.992 412 E CA 1.286 57.746 56.400 0.100 0.000 0.804 412 E CB -0.082 29.668 29.700 0.084 0.000 0.741 412 E HN 0.480 nan 8.360 nan 0.000 0.458 413 D N 0.802 121.254 120.400 0.085 0.000 2.117 413 D HA -0.149 4.493 4.640 0.003 0.000 0.197 413 D C 1.974 178.309 176.300 0.058 0.000 0.987 413 D CA 0.669 54.710 54.000 0.068 0.000 0.829 413 D CB -0.240 40.603 40.800 0.072 0.000 0.961 413 D HN 0.087 nan 8.370 nan 0.000 0.460 414 L N 0.839 122.103 121.223 0.069 0.000 2.093 414 L HA -0.051 4.291 4.340 0.003 0.000 0.208 414 L C 2.088 178.991 176.870 0.055 0.000 1.085 414 L CA 1.218 56.100 54.840 0.071 0.000 0.755 414 L CB -0.450 41.673 42.059 0.107 0.000 0.904 414 L HN -0.030 nan 8.230 nan 0.000 0.435 415 I N -1.097 119.510 120.570 0.061 0.000 2.286 415 I HA -0.326 3.845 4.170 0.003 0.000 0.248 415 I C 2.372 178.478 176.117 -0.018 0.000 1.115 415 I CA 1.212 62.505 61.300 -0.013 0.000 1.392 415 I CB -0.331 37.677 38.000 0.013 0.000 1.065 415 I HN 0.266 nan 8.210 nan 0.000 0.418 416 L N 0.151 121.381 121.223 0.013 0.000 2.042 416 L HA -0.243 4.098 4.340 0.003 0.000 0.210 416 L C 2.528 179.405 176.870 0.011 0.000 1.076 416 L CA 1.455 56.303 54.840 0.013 0.000 0.749 416 L CB -0.509 41.566 42.059 0.027 0.000 0.893 416 L HN 0.272 nan 8.230 nan 0.000 0.432 417 L N -0.810 120.425 121.223 0.020 0.000 2.093 417 L HA -0.226 4.116 4.340 0.003 0.000 0.208 417 L C 2.494 179.373 176.870 0.014 0.000 1.085 417 L CA 1.082 55.937 54.840 0.026 0.000 0.755 417 L CB -0.400 41.678 42.059 0.032 0.000 0.904 417 L HN 0.277 nan 8.230 nan 0.000 0.435 418 L N -0.490 120.723 121.223 -0.016 0.000 2.093 418 L HA -0.195 4.147 4.340 0.003 0.000 0.208 418 L C 2.528 179.372 176.870 -0.045 0.000 1.085 418 L CA 1.225 56.037 54.840 -0.046 0.000 0.755 418 L CB -0.349 41.634 42.059 -0.126 0.000 0.904 418 L HN 0.255 nan 8.230 nan 0.000 0.435 419 E N -0.192 119.981 120.200 -0.044 0.000 2.031 419 E HA -0.292 4.060 4.350 0.003 0.000 0.193 419 E C 2.072 178.657 176.600 -0.025 0.000 0.994 419 E CA 1.380 57.756 56.400 -0.039 0.000 0.800 419 E CB -0.067 29.614 29.700 -0.033 0.000 0.752 419 E HN 0.419 nan 8.360 nan 0.000 0.447 420 E N 0.142 120.340 120.200 -0.004 0.000 2.118 420 E HA -0.235 4.117 4.350 0.003 0.000 0.195 420 E C 2.046 178.660 176.600 0.024 0.000 0.992 420 E CA 1.182 57.589 56.400 0.012 0.000 0.804 420 E CB -0.072 29.652 29.700 0.039 0.000 0.741 420 E HN 0.258 nan 8.360 nan 0.000 0.458 421 C N 0.399 119.727 119.300 0.047 0.000 2.475 421 C HA -0.028 4.434 4.460 0.003 0.000 0.279 421 C C 2.622 177.612 174.990 0.001 0.000 1.322 421 C CA 1.493 60.565 59.018 0.091 0.000 1.734 421 C CB -1.122 26.689 27.740 0.120 0.000 2.005 421 C HN 0.656 nan 8.230 nan 0.000 0.495 422 D N -0.001 120.383 120.400 -0.026 0.000 2.149 422 D HA 0.088 4.730 4.640 0.003 0.000 0.201 422 D C 2.218 178.472 176.300 -0.077 0.000 0.972 422 D CA 1.429 55.399 54.000 -0.049 0.000 0.835 422 D CB -0.585 40.184 40.800 -0.052 0.000 0.966 422 D HN 0.683 nan 8.370 nan 0.000 0.476 423 A N 0.550 123.322 122.820 -0.080 0.000 1.902 423 A HA -0.081 4.241 4.320 0.003 0.000 0.217 423 A C 2.034 179.526 177.584 -0.154 0.000 1.181 423 A CA 1.880 53.860 52.037 -0.095 0.000 0.623 423 A CB -0.694 18.261 19.000 -0.074 0.000 0.818 423 A HN 0.466 nan 8.150 nan 0.000 0.443 424 N N -0.831 117.732 118.700 -0.229 0.000 2.520 424 N HA 0.102 4.844 4.740 0.003 0.000 0.185 424 N C 0.408 175.653 175.510 -0.441 0.000 1.068 424 N CA 0.441 53.216 53.050 -0.458 0.000 0.911 424 N CB -0.084 37.892 38.487 -0.852 0.000 0.961 424 N HN 0.536 nan 8.380 nan 0.000 0.446 425 I N 0.000 120.425 120.570 -0.241 0.000 2.984 425 I HA 0.000 4.172 4.170 0.003 0.000 0.288 425 I CA 0.000 61.211 61.300 -0.148 0.000 1.566 425 I CB 0.000 37.958 38.000 -0.071 0.000 1.214 425 I HN 0.000 nan 8.210 nan 0.000 0.494