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 2p50_1_D DATA FIRST_RESID 1 DATA SEQUENCE MYALTQGRIF TGHEFLDDHA VVIADGLIKS VCPVAELPPE IEQRSLNGAI DATA SEQUENCE LSPGFIDVQL NGCGGVQFND TAEAVSVETL EIMQKANEKS GCTNYLPTLI DATA SEQUENCE TTSDELMKQG VRVMREYLAK HPNQALGLHL EGPWLNLVKK GTHNPNFVRK DATA SEQUENCE PDAALVDFLC ENADVITKVT LAPEMVPAEV ISKLANAGIV VSAGHSNATL DATA SEQUENCE KEAKAGFRAG ITFATHLYNA MPYITGREPG LAGAILDEAD IYCGIIADGL DATA SEQUENCE HVDYANIRNA KRLKGDKLCL VTDATAPAXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXSGSS LTMIEGVRNL VEHCGIALDE VLRMATLYPA RAIGVEKRLG DATA SEQUENCE TLAAGKVANL TAFTPDFKIT KTIVNGNEVV TQ 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.356 176.300 0.093 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.589 32.600 -0.019 0.000 1.302 2 Y N 1.790 122.090 120.300 -0.000 0.000 2.689 2 Y HA 0.987 5.537 4.550 0.000 0.000 0.333 2 Y C -1.706 174.194 175.900 0.001 0.000 1.190 2 Y CA -0.772 57.328 58.100 -0.000 0.000 1.063 2 Y CB 1.267 39.726 38.460 -0.001 0.000 1.294 2 Y HN 0.804 nan 8.280 nan 0.000 0.466 3 A N 1.872 124.856 122.820 0.273 0.000 2.398 3 A HA 0.733 5.053 4.320 0.000 0.000 0.301 3 A C -1.818 175.891 177.584 0.208 0.000 1.041 3 A CA -0.887 51.243 52.037 0.155 0.000 0.711 3 A CB 1.022 20.063 19.000 0.069 0.000 1.240 3 A HN 0.777 nan 8.150 nan 0.000 0.420 4 L N 2.640 123.967 121.223 0.173 0.000 2.276 4 L HA 0.641 4.981 4.340 0.000 0.000 0.286 4 L C 0.652 177.569 176.870 0.079 0.000 1.061 4 L CA -0.202 54.717 54.840 0.132 0.000 0.807 4 L CB 1.406 43.545 42.059 0.133 0.000 1.177 4 L HN 0.947 nan 8.230 nan 0.000 0.429 5 T N -1.032 113.556 114.554 0.056 0.000 2.716 5 T HA 0.429 4.779 4.350 0.000 0.000 0.286 5 T C -0.566 174.150 174.700 0.026 0.000 1.052 5 T CA -0.876 61.249 62.100 0.042 0.000 1.024 5 T CB 1.534 70.422 68.868 0.034 0.000 1.349 5 T HN 0.553 nan 8.240 nan 0.000 0.525 6 Q N -0.346 119.467 119.800 0.022 0.000 2.459 6 Q HA 0.043 4.383 4.340 0.000 0.000 0.314 6 Q C 0.041 176.041 176.000 -0.001 0.000 1.432 6 Q CA 0.722 56.530 55.803 0.009 0.000 0.823 6 Q CB -1.983 26.755 28.738 0.001 0.000 1.124 6 Q HN 1.429 nan 8.270 nan 0.000 0.392 7 G N -0.246 108.558 108.800 0.008 0.000 2.368 7 G HA2 0.385 4.345 3.960 0.000 0.000 0.293 7 G HA3 0.385 4.345 3.960 0.000 0.000 0.293 7 G C -1.369 173.540 174.900 0.015 0.000 1.467 7 G CA -1.261 43.832 45.100 -0.012 0.000 0.804 7 G HN 0.086 nan 8.290 nan 0.000 0.535 8 R N -0.060 120.439 120.500 -0.001 0.000 2.438 8 R HA 0.472 4.812 4.340 0.000 0.000 0.287 8 R C 0.129 176.514 176.300 0.140 0.000 1.077 8 R CA -0.238 55.905 56.100 0.072 0.000 1.034 8 R CB 1.033 31.341 30.300 0.015 0.000 0.993 8 R HN 0.608 nan 8.270 nan 0.000 0.459 9 I N -0.121 120.569 120.570 0.201 0.000 2.389 9 I HA 0.387 4.557 4.170 0.000 0.000 0.288 9 I C -0.963 175.281 176.117 0.212 0.000 0.999 9 I CA -0.762 60.638 61.300 0.167 0.000 1.129 9 I CB 1.337 39.389 38.000 0.087 0.000 1.288 9 I HN 0.473 nan 8.210 nan 0.000 0.444 10 F N 6.448 126.390 119.950 -0.012 0.000 2.361 10 F HA 0.288 4.815 4.527 0.000 0.000 0.364 10 F C 1.545 177.244 175.800 -0.170 0.000 1.120 10 F CA -0.375 57.456 58.000 -0.281 0.000 1.102 10 F CB 1.608 40.306 39.000 -0.503 0.000 1.183 10 F HN 0.773 nan 8.300 nan 0.000 0.476 11 T N 1.128 115.298 114.554 -0.641 0.000 2.995 11 T HA 0.210 4.560 4.350 0.000 0.000 0.269 11 T C 1.492 175.759 174.700 -0.722 0.000 1.091 11 T CA 0.974 62.780 62.100 -0.490 0.000 1.128 11 T CB 0.073 68.776 68.868 -0.275 0.000 0.891 11 T HN 1.083 nan 8.240 nan 0.000 0.492 12 G N 0.256 108.096 108.800 -1.599 0.000 2.480 12 G HA2 -0.152 3.808 3.960 0.000 0.000 0.193 12 G HA3 -0.152 3.808 3.960 0.000 0.000 0.193 12 G C 0.623 174.841 174.900 -1.137 0.000 1.004 12 G CA 0.223 44.514 45.100 -1.348 0.000 0.696 12 G HN 0.618 nan 8.290 nan 0.000 0.478 13 H N 0.981 119.667 119.070 -0.639 0.000 3.058 13 H HA 0.469 5.025 4.556 0.000 0.000 0.258 13 H C 0.725 175.975 175.328 -0.130 0.000 1.015 13 H CA 0.838 56.744 56.048 -0.238 0.000 1.210 13 H CB 0.878 30.550 29.762 -0.150 0.000 1.481 13 H HN 0.733 nan 8.280 nan 0.000 0.492 14 E N -0.621 119.477 120.200 -0.169 0.000 2.409 14 E HA 0.218 4.568 4.350 0.000 0.000 0.280 14 E C -1.600 175.012 176.600 0.021 0.000 1.079 14 E CA -0.913 55.512 56.400 0.041 0.000 0.840 14 E CB 0.814 30.543 29.700 0.048 0.000 1.309 14 E HN -0.070 nan 8.360 nan 0.000 0.447 15 F N 1.240 121.340 119.950 0.250 0.000 2.410 15 F HA 0.412 4.939 4.527 0.000 0.000 0.349 15 F C -0.134 175.691 175.800 0.043 0.000 1.117 15 F CA -0.616 57.503 58.000 0.199 0.000 1.104 15 F CB 1.014 40.105 39.000 0.152 0.000 1.122 15 F HN 0.174 nan 8.300 nan 0.000 0.483 16 L N 3.740 125.062 121.223 0.166 0.000 2.325 16 L HA 0.480 4.820 4.340 0.000 0.000 0.278 16 L C -1.081 175.854 176.870 0.108 0.000 1.023 16 L CA -0.770 54.049 54.840 -0.035 0.000 0.811 16 L CB 1.764 43.586 42.059 -0.395 0.000 1.249 16 L HN 0.539 nan 8.230 nan 0.000 0.431 17 D N 1.099 121.604 120.400 0.175 0.000 2.350 17 D HA 0.311 4.951 4.640 0.000 0.000 0.245 17 D C -0.764 175.701 176.300 0.275 0.000 1.036 17 D CA -0.418 53.691 54.000 0.183 0.000 0.848 17 D CB 1.395 42.261 40.800 0.111 0.000 1.307 17 D HN 0.447 nan 8.370 nan 0.000 0.469 18 D N 0.807 121.299 120.400 0.152 0.000 2.800 18 D HA -0.187 4.453 4.640 0.000 0.000 0.232 18 D C -0.315 175.986 176.300 0.002 0.000 1.137 18 D CA 1.075 55.115 54.000 0.066 0.000 0.718 18 D CB -0.902 39.910 40.800 0.020 0.000 1.084 18 D HN 0.560 nan 8.370 nan 0.000 0.432 19 H N -0.920 118.165 119.070 0.025 0.000 2.896 19 H HA 0.831 5.388 4.556 0.000 0.000 0.318 19 H C 0.117 175.457 175.328 0.021 0.000 1.409 19 H CA -0.329 55.733 56.048 0.022 0.000 1.328 19 H CB 2.170 31.949 29.762 0.028 0.000 1.940 19 H HN 0.138 nan 8.280 nan 0.000 0.665 20 A N 0.639 123.550 122.820 0.151 0.000 2.606 20 A HA 0.501 4.821 4.320 0.000 0.000 0.293 20 A C -1.516 176.111 177.584 0.072 0.000 1.082 20 A CA -0.513 51.576 52.037 0.086 0.000 0.685 20 A CB 1.440 20.468 19.000 0.047 0.000 1.284 20 A HN 0.270 nan 8.150 nan 0.000 0.408 21 V N 1.504 121.449 119.914 0.051 0.000 2.378 21 V HA 0.419 4.539 4.120 0.000 0.000 0.288 21 V C -0.301 175.782 176.094 -0.019 0.000 1.016 21 V CA -0.576 61.736 62.300 0.019 0.000 0.840 21 V CB 1.365 33.200 31.823 0.021 0.000 0.994 21 V HN 0.656 nan 8.190 nan 0.000 0.431 22 V N 6.387 126.270 119.914 -0.052 0.000 2.406 22 V HA 0.388 4.508 4.120 0.000 0.000 0.272 22 V C 0.017 175.990 176.094 -0.202 0.000 1.043 22 V CA -0.307 61.926 62.300 -0.111 0.000 0.915 22 V CB 1.260 33.039 31.823 -0.074 0.000 0.988 22 V HN 0.555 nan 8.190 nan 0.000 0.466 23 I N 4.657 124.976 120.570 -0.419 0.000 2.339 23 I HA 0.780 4.950 4.170 0.000 0.000 0.290 23 I C 0.253 176.086 176.117 -0.474 0.000 0.994 23 I CA -0.249 60.730 61.300 -0.534 0.000 1.191 23 I CB 1.280 38.682 38.000 -0.995 0.000 1.343 23 I HN 0.721 nan 8.210 nan 0.000 0.458 24 A N 4.634 127.305 122.820 -0.247 0.000 2.517 24 A HA 0.601 4.921 4.320 0.000 0.000 0.297 24 A C -0.518 177.015 177.584 -0.085 0.000 1.050 24 A CA -0.568 51.380 52.037 -0.149 0.000 0.694 24 A CB 0.958 19.893 19.000 -0.107 0.000 1.277 24 A HN 0.752 nan 8.150 nan 0.000 0.400 25 D N 1.331 121.702 120.400 -0.049 0.000 2.686 25 D HA -0.190 4.450 4.640 0.000 0.000 0.235 25 D C 1.259 177.543 176.300 -0.025 0.000 1.160 25 D CA 2.874 56.858 54.000 -0.027 0.000 0.645 25 D CB -1.317 39.468 40.800 -0.025 0.000 1.039 25 D HN 2.180 nan 8.370 nan 0.000 0.423 26 G N -1.614 107.173 108.800 -0.023 0.000 2.220 26 G HA2 -0.346 3.614 3.960 0.000 0.000 0.269 26 G HA3 -0.346 3.614 3.960 0.000 0.000 0.269 26 G C 0.429 175.314 174.900 -0.025 0.000 0.977 26 G CA 0.905 45.998 45.100 -0.013 0.000 0.634 26 G HN 0.530 nan 8.290 nan 0.000 0.539 27 L N 0.310 121.507 121.223 -0.044 0.000 2.298 27 L HA 0.633 4.973 4.340 0.000 0.000 0.268 27 L C 0.575 177.403 176.870 -0.070 0.000 1.010 27 L CA -1.579 53.235 54.840 -0.045 0.000 0.812 27 L CB 1.122 43.159 42.059 -0.037 0.000 1.331 27 L HN -0.147 nan 8.230 nan 0.000 0.450 28 I N 1.585 122.121 120.570 -0.056 0.000 2.308 28 I HA 0.071 4.241 4.170 0.000 0.000 0.293 28 I C 1.011 177.091 176.117 -0.061 0.000 1.078 28 I CA 0.284 61.545 61.300 -0.065 0.000 1.292 28 I CB 0.807 38.781 38.000 -0.044 0.000 1.423 28 I HN 0.721 nan 8.210 nan 0.000 0.493 29 K N 4.750 125.103 120.400 -0.078 0.000 2.062 29 K HA -0.056 4.264 4.320 0.000 0.000 0.205 29 K C 0.455 177.029 176.600 -0.043 0.000 1.051 29 K CA 0.959 57.210 56.287 -0.061 0.000 0.941 29 K CB 0.417 32.873 32.500 -0.073 0.000 0.719 29 K HN 0.811 nan 8.250 nan 0.000 0.440 30 S N -1.913 113.762 115.700 -0.041 0.000 2.633 30 S HA 0.199 4.669 4.470 0.000 0.000 0.271 30 S C -1.684 172.911 174.600 -0.008 0.000 1.112 30 S CA -1.019 57.168 58.200 -0.021 0.000 0.828 30 S CB 1.502 64.694 63.200 -0.014 0.000 1.086 30 S HN -0.072 nan 8.310 nan 0.000 0.461 31 V N 1.923 121.844 119.914 0.012 0.000 2.407 31 V HA 0.784 4.904 4.120 0.000 0.000 0.291 31 V C -0.189 175.965 176.094 0.101 0.000 1.018 31 V CA 0.155 62.482 62.300 0.045 0.000 0.842 31 V CB -0.047 31.786 31.823 0.018 0.000 0.996 31 V HN 1.796 nan 8.190 nan 0.000 0.426 32 C N 4.570 123.949 119.300 0.132 0.000 3.171 32 C HA 0.820 5.280 4.460 0.000 0.000 0.308 32 C C -3.006 171.990 174.990 0.009 0.000 1.334 32 C CA -2.169 56.921 59.018 0.120 0.000 1.473 32 C CB 1.684 29.441 27.740 0.028 0.000 1.866 32 C HN 0.623 nan 8.230 nan 0.000 0.465 33 P HA 0.131 nan 4.420 nan 0.000 0.268 33 P C 1.068 178.231 177.300 -0.229 0.000 1.205 33 P CA 0.162 62.925 63.100 -0.563 0.000 0.771 33 P CB 0.583 32.041 31.700 -0.403 0.000 0.858 34 V N 3.046 122.848 119.914 -0.188 0.000 2.453 34 V HA -0.328 3.792 4.120 0.000 0.000 0.252 34 V C 2.262 178.317 176.094 -0.065 0.000 1.068 34 V CA 2.660 64.911 62.300 -0.081 0.000 1.070 34 V CB -1.587 30.205 31.823 -0.053 0.000 0.664 34 V HN 0.688 nan 8.190 nan 0.000 0.461 35 A N -0.399 122.372 122.820 -0.082 0.000 1.972 35 A HA -0.211 4.109 4.320 0.000 0.000 0.219 35 A C 2.012 179.569 177.584 -0.045 0.000 1.169 35 A CA 1.579 53.582 52.037 -0.056 0.000 0.635 35 A CB -0.391 18.574 19.000 -0.058 0.000 0.810 35 A HN 0.660 nan 8.150 nan 0.000 0.446 36 E N -0.500 119.668 120.200 -0.053 0.000 2.463 36 E HA 0.170 4.521 4.350 0.000 0.000 0.191 36 E C -0.526 176.060 176.600 -0.024 0.000 1.083 36 E CA -0.312 56.066 56.400 -0.035 0.000 0.872 36 E CB -0.047 29.632 29.700 -0.035 0.000 0.966 36 E HN 0.519 nan 8.360 nan 0.000 0.491 37 L N 3.445 124.654 121.223 -0.023 0.000 2.290 37 L HA 0.230 4.570 4.340 0.000 0.000 0.284 37 L C -1.929 174.936 176.870 -0.009 0.000 1.078 37 L CA -2.044 52.789 54.840 -0.012 0.000 0.815 37 L CB 0.537 42.592 42.059 -0.007 0.000 1.162 37 L HN -0.135 nan 8.230 nan 0.000 0.435 38 P HA 0.108 nan 4.420 nan 0.000 0.271 38 P C -2.188 175.112 177.300 0.000 0.000 1.233 38 P CA -1.412 61.686 63.100 -0.004 0.000 0.764 38 P CB 0.521 32.218 31.700 -0.004 0.000 0.825 39 P HA -0.139 nan 4.420 nan 0.000 0.238 39 P C 0.572 177.875 177.300 0.005 0.000 1.175 39 P CA 0.996 64.097 63.100 0.002 0.000 0.757 39 P CB 0.273 31.973 31.700 -0.001 0.000 0.839 40 E N 0.709 120.913 120.200 0.006 0.000 2.057 40 E HA 0.033 4.383 4.350 0.000 0.000 0.190 40 E C 1.332 177.941 176.600 0.016 0.000 0.969 40 E CA 0.093 56.498 56.400 0.009 0.000 0.812 40 E CB -0.762 28.942 29.700 0.006 0.000 0.777 40 E HN 0.394 nan 8.360 nan 0.000 0.455 41 I N 1.661 122.243 120.570 0.019 0.000 2.815 41 I HA -0.016 4.154 4.170 0.000 0.000 0.291 41 I C 0.343 176.486 176.117 0.044 0.000 1.209 41 I CA -0.445 60.875 61.300 0.034 0.000 1.431 41 I CB 0.197 38.215 38.000 0.031 0.000 1.351 41 I HN 0.052 nan 8.210 nan 0.000 0.585 42 E N 5.303 125.542 120.200 0.064 0.000 2.373 42 E HA 0.205 4.555 4.350 0.000 0.000 0.267 42 E C -1.038 175.608 176.600 0.075 0.000 1.032 42 E CA -0.678 55.757 56.400 0.058 0.000 0.889 42 E CB 0.802 30.533 29.700 0.052 0.000 0.984 42 E HN 0.663 nan 8.360 nan 0.000 0.425 43 Q N 2.662 122.490 119.800 0.046 0.000 2.347 43 Q HA 0.294 4.634 4.340 0.000 0.000 0.262 43 Q C -0.727 175.289 176.000 0.027 0.000 0.980 43 Q CA -0.530 55.301 55.803 0.048 0.000 0.867 43 Q CB 1.711 30.467 28.738 0.030 0.000 1.242 43 Q HN 0.399 nan 8.270 nan 0.000 0.453 44 R N 1.295 121.816 120.500 0.034 0.000 2.229 44 R HA 0.277 4.617 4.340 0.000 0.000 0.328 44 R C -0.107 176.196 176.300 0.005 0.000 1.009 44 R CA -0.306 55.786 56.100 -0.012 0.000 0.864 44 R CB 1.542 31.796 30.300 -0.076 0.000 1.085 44 R HN 0.415 nan 8.270 nan 0.000 0.453 45 S N 2.594 118.290 115.700 -0.007 0.000 2.565 45 S HA 0.154 4.624 4.470 0.000 0.000 0.276 45 S C 1.092 175.686 174.600 -0.010 0.000 1.326 45 S CA -0.544 57.653 58.200 -0.004 0.000 1.045 45 S CB 0.558 63.752 63.200 -0.010 0.000 0.918 45 S HN 0.606 nan 8.310 nan 0.000 0.505 46 L N 3.382 124.600 121.223 -0.008 0.000 2.585 46 L HA 0.236 4.576 4.340 0.000 0.000 0.226 46 L C 0.449 177.301 176.870 -0.030 0.000 1.113 46 L CA -0.125 54.703 54.840 -0.019 0.000 0.876 46 L CB -0.463 41.584 42.059 -0.020 0.000 1.072 46 L HN 0.700 nan 8.230 nan 0.000 0.468 47 N N 1.297 119.982 118.700 -0.024 0.000 2.714 47 N HA -0.232 4.508 4.740 0.000 0.000 0.252 47 N C 1.153 176.641 175.510 -0.038 0.000 1.014 47 N CA 0.974 54.008 53.050 -0.027 0.000 0.735 47 N CB -1.350 37.123 38.487 -0.024 0.000 0.924 47 N HN 0.629 nan 8.380 nan 0.000 0.540 48 G N -2.065 106.709 108.800 -0.042 0.000 2.234 48 G HA2 -0.259 3.701 3.960 0.000 0.000 0.260 48 G HA3 -0.259 3.701 3.960 0.000 0.000 0.260 48 G C 0.423 175.268 174.900 -0.092 0.000 0.987 48 G CA 1.018 46.083 45.100 -0.058 0.000 0.625 48 G HN 1.170 nan 8.290 nan 0.000 0.532 49 A N -0.329 122.430 122.820 -0.100 0.000 2.366 49 A HA 0.637 4.957 4.320 0.000 0.000 0.250 49 A C 0.332 177.778 177.584 -0.229 0.000 1.099 49 A CA 0.496 52.432 52.037 -0.168 0.000 0.794 49 A CB 0.220 19.137 19.000 -0.140 0.000 1.056 49 A HN 0.839 nan 8.150 nan 0.000 0.499 50 I N 0.344 120.646 120.570 -0.446 0.000 2.353 50 I HA 0.302 4.472 4.170 0.000 0.000 0.293 50 I C 0.091 175.953 176.117 -0.425 0.000 0.992 50 I CA 0.259 61.291 61.300 -0.447 0.000 1.268 50 I CB 1.107 38.711 38.000 -0.660 0.000 1.387 50 I HN 0.507 nan 8.210 nan 0.000 0.478 51 L N 6.227 127.382 121.223 -0.113 0.000 2.309 51 L HA 0.748 5.088 4.340 0.000 0.000 0.282 51 L C -0.113 176.819 176.870 0.103 0.000 1.036 51 L CA -0.035 54.792 54.840 -0.021 0.000 0.806 51 L CB 1.354 43.425 42.059 0.021 0.000 1.220 51 L HN 0.888 nan 8.230 nan 0.000 0.429 52 S N 4.313 120.101 115.700 0.146 0.000 2.588 52 S HA 0.621 5.091 4.470 0.000 0.000 0.269 52 S C -2.984 171.710 174.600 0.157 0.000 1.157 52 S CA -1.273 57.072 58.200 0.241 0.000 0.824 52 S CB 2.063 65.558 63.200 0.492 0.000 1.126 52 S HN 0.304 nan 8.310 nan 0.000 0.464 53 P HA 0.235 nan 4.420 nan 0.000 0.266 53 P C 0.425 177.784 177.300 0.097 0.000 1.193 53 P CA 0.451 63.602 63.100 0.086 0.000 0.770 53 P CB 0.042 31.783 31.700 0.069 0.000 0.836 54 G N 2.034 110.853 108.800 0.031 0.000 2.554 54 G HA2 0.181 4.141 3.960 0.000 0.000 0.238 54 G HA3 0.181 4.141 3.960 0.000 0.000 0.238 54 G C -0.525 174.447 174.900 0.120 0.000 1.259 54 G CA -0.345 44.728 45.100 -0.045 0.000 0.843 54 G HN 0.234 nan 8.290 nan 0.000 0.582 55 F N -0.076 119.923 119.950 0.081 0.000 2.459 55 F HA 0.365 4.892 4.527 0.000 0.000 0.346 55 F C 0.965 176.803 175.800 0.064 0.000 1.128 55 F CA -1.013 57.026 58.000 0.064 0.000 1.268 55 F CB 0.654 39.683 39.000 0.047 0.000 1.161 55 F HN 0.131 nan 8.300 nan 0.000 0.583 56 I N 2.363 123.092 120.570 0.265 0.000 2.420 56 I HA 0.168 4.338 4.170 0.000 0.000 0.282 56 I C -0.782 175.422 176.117 0.145 0.000 1.019 56 I CA -0.663 60.739 61.300 0.169 0.000 1.130 56 I CB 1.486 39.555 38.000 0.115 0.000 1.262 56 I HN 0.344 nan 8.210 nan 0.000 0.454 57 D N 6.098 126.593 120.400 0.157 0.000 2.412 57 D HA 0.177 4.817 4.640 0.000 0.000 0.224 57 D C 0.869 177.249 176.300 0.134 0.000 1.093 57 D CA -0.414 53.669 54.000 0.137 0.000 0.850 57 D CB 1.736 42.616 40.800 0.133 0.000 1.046 57 D HN 0.379 nan 8.370 nan 0.000 0.507 58 V N 1.863 121.834 119.914 0.095 0.000 3.630 58 V HA 0.156 4.276 4.120 0.000 0.000 0.273 58 V C 0.387 176.549 176.094 0.113 0.000 1.248 58 V CA 0.185 62.503 62.300 0.031 0.000 1.170 58 V CB -1.021 30.744 31.823 -0.095 0.000 0.899 58 V HN 0.535 nan 8.190 nan 0.000 0.457 59 Q N 0.640 120.550 119.800 0.184 0.000 2.526 59 Q HA 0.618 4.958 4.340 0.000 0.000 0.238 59 Q C -2.012 174.085 176.000 0.162 0.000 0.866 59 Q CA -0.518 55.434 55.803 0.249 0.000 0.801 59 Q CB 1.864 30.766 28.738 0.272 0.000 1.380 59 Q HN 0.414 nan 8.270 nan 0.000 0.446 60 L N 4.105 125.418 121.223 0.149 0.000 2.528 60 L HA 0.521 4.861 4.340 0.000 0.000 0.267 60 L C -0.566 176.357 176.870 0.089 0.000 0.961 60 L CA -0.078 54.823 54.840 0.102 0.000 0.866 60 L CB 1.804 43.923 42.059 0.100 0.000 1.248 60 L HN 0.697 nan 8.230 nan 0.000 0.404 61 N N 2.814 121.547 118.700 0.055 0.000 2.395 61 N HA 0.294 5.034 4.740 0.000 0.000 0.175 61 N C 0.503 176.054 175.510 0.068 0.000 1.029 61 N CA 0.873 53.955 53.050 0.054 0.000 0.897 61 N CB 0.913 39.418 38.487 0.029 0.000 0.991 61 N HN 0.699 nan 8.380 nan 0.000 0.441 62 G N -0.302 108.517 108.800 0.032 0.000 2.356 62 G HA2 0.454 4.414 3.960 0.000 0.000 0.294 62 G HA3 0.454 4.414 3.960 0.000 0.000 0.294 62 G C -1.500 173.382 174.900 -0.029 0.000 1.423 62 G CA -0.330 44.779 45.100 0.014 0.000 0.806 62 G HN 0.353 nan 8.290 nan 0.000 0.527 63 C N -2.843 116.431 119.300 -0.044 0.000 3.165 63 C HA 0.806 5.266 4.460 0.000 0.000 0.345 63 C C 1.241 176.203 174.990 -0.046 0.000 1.367 63 C CA 0.236 59.222 59.018 -0.054 0.000 1.205 63 C CB 1.089 28.771 27.740 -0.098 0.000 1.447 63 C HN 2.989 nan 8.230 nan 0.000 0.451 64 G N 0.028 108.806 108.800 -0.037 0.000 2.225 64 G HA2 0.310 4.270 3.960 0.000 0.000 0.267 64 G HA3 0.310 4.270 3.960 0.000 0.000 0.267 64 G C 1.798 176.692 174.900 -0.010 0.000 1.024 64 G CA 1.673 46.758 45.100 -0.025 0.000 0.784 64 G HN 3.358 nan 8.290 nan 0.000 0.507 65 G N -3.169 105.628 108.800 -0.005 0.000 2.205 65 G HA2 0.041 4.001 3.960 0.000 0.000 0.261 65 G HA3 0.041 4.001 3.960 0.000 0.000 0.261 65 G C 1.045 175.949 174.900 0.007 0.000 0.980 65 G CA 1.596 46.698 45.100 0.003 0.000 0.632 65 G HN 2.340 nan 8.290 nan 0.000 0.533 66 V N -3.336 116.583 119.914 0.009 0.000 3.166 66 V HA 0.935 5.055 4.120 0.000 0.000 0.317 66 V C -0.328 175.784 176.094 0.030 0.000 1.136 66 V CA -0.629 61.684 62.300 0.023 0.000 1.035 66 V CB 1.995 33.840 31.823 0.037 0.000 1.110 66 V HN 0.537 nan 8.190 nan 0.000 0.450 67 Q N 0.183 120.011 119.800 0.047 0.000 2.281 67 Q HA 0.415 4.755 4.340 0.000 0.000 0.263 67 Q C -1.644 174.416 176.000 0.099 0.000 0.989 67 Q CA -0.629 55.211 55.803 0.062 0.000 0.852 67 Q CB 2.221 30.972 28.738 0.022 0.000 1.337 67 Q HN 0.844 nan 8.270 nan 0.000 0.418 68 F N 3.706 123.641 119.950 -0.025 0.000 2.798 68 F HA 0.316 4.843 4.527 0.000 0.000 0.324 68 F C -0.836 174.926 175.800 -0.063 0.000 1.210 68 F CA 0.362 58.343 58.000 -0.032 0.000 1.379 68 F CB -0.373 38.619 39.000 -0.013 0.000 1.368 68 F HN 0.490 nan 8.300 nan 0.000 0.565 69 N N -0.333 118.264 118.700 -0.171 0.000 2.853 69 N HA 0.372 5.112 4.740 0.000 0.000 0.258 69 N C -0.327 175.060 175.510 -0.206 0.000 1.444 69 N CA -0.383 52.533 53.050 -0.223 0.000 0.837 69 N CB 1.183 39.584 38.487 -0.144 0.000 1.489 69 N HN 0.021 nan 8.380 nan 0.000 0.529 70 D N -1.419 118.851 120.400 -0.217 0.000 4.473 70 D HA -0.242 4.398 4.640 0.000 0.000 0.201 70 D C -0.074 176.120 176.300 -0.176 0.000 0.853 70 D CA 2.485 56.377 54.000 -0.180 0.000 1.930 70 D CB -1.228 39.504 40.800 -0.112 0.000 1.102 70 D HN 0.689 nan 8.370 nan 0.000 0.417 71 T N -2.029 112.440 114.554 -0.141 0.000 2.899 71 T HA 0.663 5.013 4.350 0.000 0.000 0.284 71 T C 1.109 175.723 174.700 -0.144 0.000 1.004 71 T CA 0.003 62.032 62.100 -0.118 0.000 1.043 71 T CB 1.747 70.570 68.868 -0.076 0.000 1.013 71 T HN 0.490 nan 8.240 nan 0.000 0.518 72 A N 0.788 123.540 122.820 -0.112 0.000 2.167 72 A HA 0.120 4.440 4.320 0.000 0.000 0.214 72 A C 1.932 179.467 177.584 -0.081 0.000 1.151 72 A CA 0.713 52.685 52.037 -0.108 0.000 0.735 72 A CB -0.718 18.236 19.000 -0.077 0.000 0.802 72 A HN 0.913 nan 8.150 nan 0.000 0.467 73 E N 0.066 120.228 120.200 -0.064 0.000 2.122 73 E HA 0.120 4.470 4.350 0.000 0.000 0.190 73 E C 2.110 178.691 176.600 -0.033 0.000 0.977 73 E CA 1.070 57.448 56.400 -0.035 0.000 0.820 73 E CB -0.313 29.373 29.700 -0.023 0.000 0.770 73 E HN 0.528 nan 8.360 nan 0.000 0.462 74 A N 0.881 123.663 122.820 -0.063 0.000 1.970 74 A HA -0.010 4.310 4.320 0.000 0.000 0.216 74 A C 1.482 179.014 177.584 -0.086 0.000 1.170 74 A CA 0.343 52.349 52.037 -0.051 0.000 0.645 74 A CB -0.211 18.747 19.000 -0.069 0.000 0.816 74 A HN 0.180 nan 8.150 nan 0.000 0.447 75 V N 2.635 122.399 119.914 -0.250 0.000 2.266 75 V HA 0.399 4.519 4.120 0.000 0.000 0.240 75 V C -0.033 176.041 176.094 -0.034 0.000 1.225 75 V CA 0.555 62.572 62.300 -0.472 0.000 1.237 75 V CB -1.255 30.212 31.823 -0.594 0.000 1.343 75 V HN 0.656 nan 8.190 nan 0.000 0.496 76 S N 3.611 119.444 115.700 0.223 0.000 2.607 76 S HA 0.476 4.946 4.470 0.000 0.000 0.273 76 S C 0.676 175.452 174.600 0.294 0.000 1.148 76 S CA -0.199 58.137 58.200 0.226 0.000 0.833 76 S CB 1.469 64.747 63.200 0.131 0.000 1.130 76 S HN 1.095 nan 8.310 nan 0.000 0.470 77 V N -0.963 119.094 119.914 0.239 0.000 2.490 77 V HA -0.097 4.023 4.120 0.000 0.000 0.250 77 V C 2.223 178.474 176.094 0.262 0.000 1.061 77 V CA 2.243 64.713 62.300 0.285 0.000 1.064 77 V CB -1.384 30.602 31.823 0.272 0.000 0.670 77 V HN 1.042 nan 8.190 nan 0.000 0.461 78 E N 0.838 121.152 120.200 0.190 0.000 2.077 78 E HA -0.214 4.136 4.350 0.000 0.000 0.193 78 E C 2.193 178.876 176.600 0.139 0.000 0.989 78 E CA 2.019 58.508 56.400 0.148 0.000 0.800 78 E CB -0.308 29.456 29.700 0.108 0.000 0.746 78 E HN 0.685 nan 8.360 nan 0.000 0.452 79 T N 1.141 115.790 114.554 0.159 0.000 2.746 79 T HA -0.133 4.217 4.350 0.000 0.000 0.267 79 T C 1.678 176.453 174.700 0.124 0.000 1.039 79 T CA 0.875 63.068 62.100 0.154 0.000 1.142 79 T CB -0.146 68.866 68.868 0.240 0.000 0.866 79 T HN 0.064 nan 8.240 nan 0.000 0.444 80 L N 1.322 122.608 121.223 0.106 0.000 2.042 80 L HA -0.059 4.281 4.340 0.000 0.000 0.210 80 L C 2.418 179.382 176.870 0.157 0.000 1.076 80 L CA 1.652 56.488 54.840 -0.007 0.000 0.749 80 L CB -0.897 40.984 42.059 -0.296 0.000 0.893 80 L HN 0.361 nan 8.230 nan 0.000 0.432 81 E N -0.743 119.582 120.200 0.209 0.000 2.077 81 E HA -0.207 4.143 4.350 0.000 0.000 0.193 81 E C 2.334 178.960 176.600 0.043 0.000 0.989 81 E CA 1.218 57.682 56.400 0.108 0.000 0.800 81 E CB -0.155 29.584 29.700 0.066 0.000 0.746 81 E HN 0.454 nan 8.360 nan 0.000 0.452 82 I N 0.684 121.281 120.570 0.046 0.000 2.202 82 I HA -0.281 3.889 4.170 0.000 0.000 0.242 82 I C 2.531 178.630 176.117 -0.028 0.000 1.091 82 I CA 1.074 62.382 61.300 0.013 0.000 1.368 82 I CB -0.172 37.843 38.000 0.024 0.000 1.058 82 I HN 0.145 nan 8.210 nan 0.000 0.410 83 M N -0.129 119.443 119.600 -0.048 0.000 2.108 83 M HA -0.276 4.204 4.480 0.000 0.000 0.261 83 M C 2.388 178.519 176.300 -0.282 0.000 1.066 83 M CA 1.855 57.040 55.300 -0.192 0.000 1.107 83 M CB -0.362 32.085 32.600 -0.255 0.000 1.356 83 M HN 0.210 nan 8.290 nan 0.000 0.406 84 Q N 0.979 120.712 119.800 -0.112 0.000 2.002 84 Q HA -0.181 4.159 4.340 0.000 0.000 0.204 84 Q C 1.828 177.802 176.000 -0.044 0.000 0.988 84 Q CA 1.796 57.592 55.803 -0.012 0.000 0.843 84 Q CB -0.113 28.719 28.738 0.156 0.000 0.908 84 Q HN 0.206 nan 8.270 nan 0.000 0.420 85 K N 0.320 120.701 120.400 -0.032 0.000 2.074 85 K HA -0.156 4.164 4.320 0.000 0.000 0.209 85 K C 2.067 178.646 176.600 -0.037 0.000 1.048 85 K CA 1.385 57.656 56.287 -0.026 0.000 0.926 85 K CB -0.851 31.638 32.500 -0.018 0.000 0.713 85 K HN 0.375 nan 8.250 nan 0.000 0.444 86 A N 2.451 125.235 122.820 -0.059 0.000 1.865 86 A HA -0.230 4.090 4.320 0.000 0.000 0.217 86 A C 2.024 179.570 177.584 -0.064 0.000 1.191 86 A CA 1.877 53.878 52.037 -0.060 0.000 0.623 86 A CB -0.588 18.364 19.000 -0.079 0.000 0.826 86 A HN 0.296 nan 8.150 nan 0.000 0.444 87 N N 0.122 118.755 118.700 -0.111 0.000 2.036 87 N HA -0.189 4.551 4.740 0.000 0.000 0.195 87 N C 1.582 177.078 175.510 -0.023 0.000 1.037 87 N CA 1.766 54.765 53.050 -0.084 0.000 0.855 87 N CB -0.647 37.753 38.487 -0.144 0.000 1.033 87 N HN 0.680 nan 8.380 nan 0.000 0.423 88 E N 0.747 120.934 120.200 -0.021 0.000 2.187 88 E HA -0.197 4.153 4.350 0.000 0.000 0.199 88 E C 1.517 178.112 176.600 -0.008 0.000 1.004 88 E CA 1.130 57.523 56.400 -0.010 0.000 0.813 88 E CB -0.095 29.602 29.700 -0.004 0.000 0.736 88 E HN 0.485 nan 8.360 nan 0.000 0.468 89 K N 0.023 120.422 120.400 -0.003 0.000 2.442 89 K HA 0.028 4.348 4.320 0.000 0.000 0.198 89 K C 1.328 177.943 176.600 0.026 0.000 1.042 89 K CA 0.588 56.880 56.287 0.009 0.000 0.958 89 K CB 0.253 32.757 32.500 0.007 0.000 0.766 89 K HN -0.112 nan 8.250 nan 0.000 0.474 90 S N -0.168 115.551 115.700 0.032 0.000 2.575 90 S HA 0.191 4.661 4.470 0.000 0.000 0.237 90 S C 0.877 175.536 174.600 0.099 0.000 0.975 90 S CA 0.255 58.501 58.200 0.077 0.000 0.960 90 S CB 0.961 64.212 63.200 0.084 0.000 0.822 90 S HN 0.577 nan 8.310 nan 0.000 0.472 91 G N 0.972 109.753 108.800 -0.032 0.000 2.184 91 G HA2 -0.292 3.668 3.960 0.000 0.000 0.264 91 G HA3 -0.292 3.668 3.960 0.000 0.000 0.264 91 G C 0.310 175.020 174.900 -0.317 0.000 0.975 91 G CA 0.237 45.156 45.100 -0.302 0.000 0.642 91 G HN 0.629 nan 8.290 nan 0.000 0.536 92 C N 2.399 121.704 119.300 0.008 0.000 2.246 92 C HA 0.707 5.167 4.460 0.000 0.000 0.329 92 C C 2.027 177.052 174.990 0.059 0.000 1.221 92 C CA 0.767 59.853 59.018 0.113 0.000 1.697 92 C CB -0.259 27.572 27.740 0.151 0.000 2.312 92 C HN 0.725 nan 8.230 nan 0.000 0.509 93 T N 1.856 116.449 114.554 0.065 0.000 3.037 93 T HA 0.229 4.579 4.350 0.000 0.000 0.251 93 T C 0.218 174.997 174.700 0.131 0.000 1.079 93 T CA 0.172 62.315 62.100 0.072 0.000 1.067 93 T CB -0.233 68.659 68.868 0.039 0.000 0.948 93 T HN 0.716 nan 8.240 nan 0.000 0.496 94 N N 0.828 119.626 118.700 0.162 0.000 2.235 94 N HA 0.616 5.356 4.740 0.000 0.000 0.293 94 N C -1.603 174.059 175.510 0.253 0.000 1.083 94 N CA -0.987 52.168 53.050 0.175 0.000 0.801 94 N CB 2.021 40.564 38.487 0.093 0.000 1.559 94 N HN 0.449 nan 8.380 nan 0.000 0.472 95 Y N -0.734 119.559 120.300 -0.011 0.000 2.744 95 Y HA 0.763 5.313 4.550 0.000 0.000 0.330 95 Y C -2.185 173.674 175.900 -0.068 0.000 1.263 95 Y CA -1.338 56.746 58.100 -0.028 0.000 1.065 95 Y CB 0.826 39.267 38.460 -0.032 0.000 1.306 95 Y HN 0.288 nan 8.280 nan 0.000 0.459 96 L N 4.059 125.253 121.223 -0.049 0.000 2.366 96 L HA 0.530 4.870 4.340 0.000 0.000 0.266 96 L C -2.617 174.215 176.870 -0.064 0.000 1.010 96 L CA -2.580 52.157 54.840 -0.170 0.000 0.879 96 L CB 1.486 43.516 42.059 -0.049 0.000 1.228 96 L HN 0.477 nan 8.230 nan 0.000 0.439 97 P HA 0.034 nan 4.420 nan 0.000 0.263 97 P C -0.619 176.682 177.300 0.002 0.000 1.195 97 P CA 0.022 63.043 63.100 -0.132 0.000 0.762 97 P CB 0.370 31.672 31.700 -0.663 0.000 0.799 98 T N 4.971 119.574 114.554 0.081 0.000 2.753 98 T HA 0.321 4.671 4.350 0.000 0.000 0.297 98 T C 0.050 174.760 174.700 0.017 0.000 0.981 98 T CA -0.337 61.742 62.100 -0.036 0.000 0.956 98 T CB 0.273 69.029 68.868 -0.186 0.000 0.936 98 T HN 0.235 nan 8.240 nan 0.000 0.463 99 L N 6.646 127.872 121.223 0.006 0.000 2.257 99 L HA 0.595 4.935 4.340 0.000 0.000 0.290 99 L C -0.080 176.670 176.870 -0.200 0.000 1.044 99 L CA -0.659 54.141 54.840 -0.066 0.000 0.810 99 L CB 0.189 42.223 42.059 -0.041 0.000 1.193 99 L HN 0.633 nan 8.230 nan 0.000 0.425 100 I N 1.158 121.561 120.570 -0.279 0.000 2.834 100 I HA 0.444 4.614 4.170 0.000 0.000 0.305 100 I C 0.557 176.424 176.117 -0.416 0.000 1.008 100 I CA -0.602 60.440 61.300 -0.431 0.000 1.273 100 I CB 1.086 38.671 38.000 -0.692 0.000 1.432 100 I HN 0.790 nan 8.210 nan 0.000 0.557 101 T N 1.384 115.692 114.554 -0.411 0.000 2.658 101 T HA 0.092 4.442 4.350 0.000 0.000 0.252 101 T C 0.033 174.525 174.700 -0.347 0.000 1.021 101 T CA 0.448 62.391 62.100 -0.262 0.000 1.169 101 T CB -0.307 68.526 68.868 -0.059 0.000 1.015 101 T HN 1.036 nan 8.240 nan 0.000 0.489 102 T N 1.600 115.895 114.554 -0.432 0.000 2.648 102 T HA 0.586 4.936 4.350 0.000 0.000 0.304 102 T C -0.131 174.172 174.700 -0.662 0.000 1.312 102 T CA -0.168 61.435 62.100 -0.830 0.000 1.023 102 T CB 1.005 69.511 68.868 -0.604 0.000 1.612 102 T HN 1.281 nan 8.240 nan 0.000 0.487 103 S N 0.811 116.082 115.700 -0.714 0.000 2.589 103 S HA 0.213 4.683 4.470 0.000 0.000 0.265 103 S C 0.619 175.137 174.600 -0.136 0.000 1.342 103 S CA 0.200 58.281 58.200 -0.199 0.000 1.005 103 S CB 0.363 63.522 63.200 -0.068 0.000 0.909 103 S HN 0.670 nan 8.310 nan 0.000 0.555 104 D N 1.315 121.686 120.400 -0.048 0.000 2.123 104 D HA -0.073 4.567 4.640 0.000 0.000 0.196 104 D C 1.849 178.079 176.300 -0.118 0.000 0.992 104 D CA 1.831 55.786 54.000 -0.074 0.000 0.833 104 D CB -0.372 40.396 40.800 -0.054 0.000 0.954 104 D HN 0.737 nan 8.370 nan 0.000 0.455 105 E N 0.406 120.546 120.200 -0.098 0.000 2.049 105 E HA -0.153 4.197 4.350 0.000 0.000 0.198 105 E C 2.153 178.687 176.600 -0.111 0.000 1.007 105 E CA 0.464 56.804 56.400 -0.100 0.000 0.809 105 E CB -0.426 29.232 29.700 -0.069 0.000 0.749 105 E HN 0.255 nan 8.360 nan 0.000 0.450 106 L N -0.174 120.964 121.223 -0.142 0.000 2.093 106 L HA -0.162 4.178 4.340 0.000 0.000 0.208 106 L C 2.168 178.946 176.870 -0.153 0.000 1.085 106 L CA 1.051 55.789 54.840 -0.171 0.000 0.755 106 L CB -0.111 41.803 42.059 -0.242 0.000 0.904 106 L HN 0.281 nan 8.230 nan 0.000 0.435 107 M N -0.695 118.820 119.600 -0.142 0.000 2.086 107 M HA -0.265 4.215 4.480 0.000 0.000 0.261 107 M C 2.171 178.470 176.300 -0.001 0.000 1.067 107 M CA 1.826 57.074 55.300 -0.087 0.000 1.116 107 M CB -0.409 32.141 32.600 -0.084 0.000 1.348 107 M HN 0.103 nan 8.290 nan 0.000 0.407 108 K N 0.100 120.481 120.400 -0.032 0.000 2.097 108 K HA -0.209 4.111 4.320 0.000 0.000 0.206 108 K C 2.083 178.726 176.600 0.071 0.000 1.049 108 K CA 1.342 57.649 56.287 0.034 0.000 0.933 108 K CB -0.259 32.140 32.500 -0.169 0.000 0.717 108 K HN 0.429 nan 8.250 nan 0.000 0.442 109 Q N 0.546 120.348 119.800 0.002 0.000 2.050 109 Q HA -0.141 4.199 4.340 0.000 0.000 0.202 109 Q C 2.111 178.138 176.000 0.045 0.000 0.980 109 Q CA 1.808 57.617 55.803 0.010 0.000 0.840 109 Q CB -0.282 28.431 28.738 -0.041 0.000 0.898 109 Q HN 0.357 nan 8.270 nan 0.000 0.424 110 G N 0.420 109.230 108.800 0.016 0.000 2.476 110 G HA2 -0.280 3.680 3.960 0.000 0.000 0.218 110 G HA3 -0.280 3.680 3.960 0.000 0.000 0.218 110 G C 1.444 176.447 174.900 0.173 0.000 1.164 110 G CA 1.177 46.339 45.100 0.104 0.000 0.768 110 G HN 0.316 nan 8.290 nan 0.000 0.560 111 V N 0.750 120.749 119.914 0.142 0.000 2.287 111 V HA -0.204 3.916 4.120 0.000 0.000 0.248 111 V C 2.991 179.156 176.094 0.117 0.000 1.053 111 V CA 2.205 64.586 62.300 0.135 0.000 1.027 111 V CB -0.456 31.484 31.823 0.195 0.000 0.646 111 V HN 0.363 nan 8.190 nan 0.000 0.447 112 R N -0.545 120.032 120.500 0.127 0.000 2.081 112 R HA -0.110 4.230 4.340 0.000 0.000 0.235 112 R C 2.240 178.604 176.300 0.108 0.000 1.131 112 R CA 1.422 57.585 56.100 0.105 0.000 0.960 112 R CB -0.667 29.690 30.300 0.095 0.000 0.856 112 R HN 0.409 nan 8.270 nan 0.000 0.436 113 V N 1.417 121.411 119.914 0.133 0.000 2.287 113 V HA -0.276 3.844 4.120 0.000 0.000 0.248 113 V C 2.329 178.520 176.094 0.161 0.000 1.053 113 V CA 1.828 64.229 62.300 0.168 0.000 1.027 113 V CB -0.374 31.599 31.823 0.250 0.000 0.646 113 V HN 0.252 nan 8.190 nan 0.000 0.447 114 M N -0.213 119.464 119.600 0.127 0.000 2.213 114 M HA -0.135 4.345 4.480 0.000 0.000 0.263 114 M C 2.177 178.528 176.300 0.086 0.000 1.062 114 M CA 1.750 57.079 55.300 0.048 0.000 1.105 114 M CB -0.571 32.026 32.600 -0.004 0.000 1.385 114 M HN 0.164 nan 8.290 nan 0.000 0.417 115 R N -0.453 120.094 120.500 0.079 0.000 2.075 115 R HA -0.134 4.206 4.340 0.000 0.000 0.232 115 R C 1.827 178.171 176.300 0.074 0.000 1.126 115 R CA 1.507 57.644 56.100 0.061 0.000 0.963 115 R CB -0.123 30.203 30.300 0.044 0.000 0.858 115 R HN 0.314 nan 8.270 nan 0.000 0.435 116 E N -0.161 120.094 120.200 0.091 0.000 2.072 116 E HA -0.219 4.131 4.350 0.000 0.000 0.191 116 E C 1.666 178.321 176.600 0.093 0.000 0.985 116 E CA 1.061 57.506 56.400 0.075 0.000 0.801 116 E CB -0.539 29.208 29.700 0.079 0.000 0.750 116 E HN 0.424 nan 8.360 nan 0.000 0.452 117 Y N 1.563 121.879 120.300 0.027 0.000 2.128 117 Y HA -0.230 4.320 4.550 0.000 0.000 0.284 117 Y C 2.135 178.050 175.900 0.024 0.000 1.154 117 Y CA 1.149 59.282 58.100 0.054 0.000 1.149 117 Y CB -0.309 38.176 38.460 0.043 0.000 0.976 117 Y HN -0.052 nan 8.280 nan 0.000 0.505 118 L N 0.420 121.798 121.223 0.259 0.000 1.978 118 L HA -0.295 4.045 4.340 0.000 0.000 0.218 118 L C 2.648 179.515 176.870 -0.005 0.000 1.075 118 L CA 2.389 57.311 54.840 0.136 0.000 0.767 118 L CB -2.064 40.044 42.059 0.082 0.000 0.890 118 L HN 0.442 nan 8.230 nan 0.000 0.434 119 A N -1.304 121.501 122.820 -0.025 0.000 2.125 119 A HA -0.216 4.104 4.320 0.000 0.000 0.219 119 A C 2.423 179.921 177.584 -0.144 0.000 1.156 119 A CA 1.737 53.735 52.037 -0.065 0.000 0.671 119 A CB -0.347 18.627 19.000 -0.043 0.000 0.794 119 A HN 0.476 nan 8.150 nan 0.000 0.459 120 K N -1.562 118.694 120.400 -0.240 0.000 2.276 120 K HA 0.024 4.344 4.320 0.000 0.000 0.198 120 K C -0.259 175.903 176.600 -0.731 0.000 1.052 120 K CA 0.373 56.383 56.287 -0.462 0.000 0.984 120 K CB 0.219 32.412 32.500 -0.512 0.000 0.836 120 K HN 0.515 nan 8.250 nan 0.000 0.490 121 H N 1.109 119.914 119.070 -0.443 0.000 2.569 121 H HA 0.323 4.879 4.556 0.000 0.000 0.247 121 H C -2.669 172.526 175.328 -0.222 0.000 1.346 121 H CA -2.237 53.544 56.048 -0.445 0.000 1.502 121 H CB 1.284 30.509 29.762 -0.896 0.000 1.512 121 H HN 0.107 nan 8.280 nan 0.000 0.502 122 P HA -0.007 nan 4.420 nan 0.000 0.272 122 P C 0.291 177.622 177.300 0.051 0.000 1.223 122 P CA -0.116 62.994 63.100 0.017 0.000 0.784 122 P CB 0.590 32.285 31.700 -0.009 0.000 0.923 123 N N -0.009 118.722 118.700 0.053 0.000 2.727 123 N HA -0.201 4.539 4.740 0.000 0.000 0.249 123 N C 0.162 175.720 175.510 0.081 0.000 1.048 123 N CA 0.987 54.069 53.050 0.052 0.000 0.714 123 N CB -1.143 37.366 38.487 0.036 0.000 0.959 123 N HN 0.625 nan 8.380 nan 0.000 0.544 124 Q N -0.406 119.470 119.800 0.126 0.000 2.964 124 Q HA 0.565 4.905 4.340 0.000 0.000 0.209 124 Q C -0.163 175.895 176.000 0.097 0.000 1.114 124 Q CA -0.136 55.771 55.803 0.174 0.000 0.368 124 Q CB 0.143 29.033 28.738 0.253 0.000 5.277 124 Q HN 0.275 nan 8.270 nan 0.000 0.295 125 A N 1.653 124.506 122.820 0.055 0.000 2.476 125 A HA 0.167 4.487 4.320 0.000 0.000 0.275 125 A C 0.718 178.115 177.584 -0.310 0.000 1.133 125 A CA 0.202 51.864 52.037 -0.626 0.000 0.797 125 A CB -0.448 17.783 19.000 -1.281 0.000 1.081 125 A HN 0.525 nan 8.150 nan 0.000 0.510 126 L N 2.659 123.713 121.223 -0.282 0.000 2.156 126 L HA 0.214 4.554 4.340 0.000 0.000 0.208 126 L C 1.408 178.183 176.870 -0.158 0.000 1.095 126 L CA 1.051 55.801 54.840 -0.150 0.000 0.770 126 L CB -0.407 41.583 42.059 -0.115 0.000 0.914 126 L HN 0.865 nan 8.230 nan 0.000 0.439 127 G N -1.234 107.422 108.800 -0.242 0.000 2.320 127 G HA2 0.318 4.278 3.960 0.000 0.000 0.296 127 G HA3 0.318 4.278 3.960 0.000 0.000 0.296 127 G C -1.673 173.105 174.900 -0.204 0.000 1.306 127 G CA -0.921 44.067 45.100 -0.185 0.000 0.836 127 G HN -0.149 nan 8.290 nan 0.000 0.517 128 L N 0.810 121.960 121.223 -0.122 0.000 2.371 128 L HA 0.466 4.806 4.340 0.000 0.000 0.272 128 L C -0.159 176.715 176.870 0.006 0.000 1.124 128 L CA -0.871 53.933 54.840 -0.060 0.000 0.816 128 L CB 1.251 43.311 42.059 0.002 0.000 1.129 128 L HN 0.663 nan 8.230 nan 0.000 0.448 129 H N 4.547 123.567 119.070 -0.083 0.000 2.792 129 H HA 0.380 4.936 4.556 0.000 0.000 0.298 129 H C -1.132 174.171 175.328 -0.042 0.000 1.042 129 H CA -0.776 55.228 56.048 -0.073 0.000 1.300 129 H CB 0.600 30.319 29.762 -0.071 0.000 1.431 129 H HN 0.402 nan 8.280 nan 0.000 0.496 130 L N 4.628 125.975 121.223 0.207 0.000 2.282 130 L HA 0.235 4.575 4.340 0.000 0.000 0.287 130 L C 0.741 177.608 176.870 -0.004 0.000 1.075 130 L CA -0.145 54.700 54.840 0.009 0.000 0.839 130 L CB 0.626 42.648 42.059 -0.060 0.000 1.219 130 L HN 0.544 nan 8.230 nan 0.000 0.434 131 E N 3.969 124.080 120.200 -0.148 0.000 1.936 131 E HA 0.466 4.816 4.350 0.000 0.000 0.267 131 E C 0.236 176.796 176.600 -0.067 0.000 1.076 131 E CA 0.012 56.364 56.400 -0.080 0.000 0.870 131 E CB 0.581 30.189 29.700 -0.152 0.000 1.093 131 E HN 0.796 nan 8.360 nan 0.000 0.411 132 G N 4.476 113.219 108.800 -0.094 0.000 2.422 132 G HA2 -0.158 3.802 3.960 0.000 0.000 0.607 132 G HA3 -0.158 3.802 3.960 0.000 0.000 0.607 132 G C -2.525 172.094 174.900 -0.469 0.000 1.270 132 G CA -0.436 44.570 45.100 -0.156 0.000 0.992 132 G HN 0.394 nan 8.290 nan 0.000 0.499 133 P HA 0.206 nan 4.420 nan 0.000 0.262 133 P C -0.023 177.266 177.300 -0.017 0.000 1.304 133 P CA 0.162 63.137 63.100 -0.207 0.000 0.859 133 P CB 0.116 31.749 31.700 -0.112 0.000 1.310 134 W N 1.841 123.187 121.300 0.076 0.000 1.395 134 W HA 0.316 4.976 4.660 0.000 0.000 0.451 134 W C 0.285 176.845 176.519 0.068 0.000 0.619 134 W CA -0.447 56.938 57.345 0.066 0.000 2.212 134 W CB -1.168 28.328 29.460 0.059 0.000 1.537 134 W HN -0.077 nan 8.180 nan 0.000 0.275 135 L N 1.198 122.553 121.223 0.221 0.000 2.299 135 L HA 0.490 4.830 4.340 0.000 0.000 0.268 135 L C 0.608 177.555 176.870 0.128 0.000 1.012 135 L CA -1.091 53.843 54.840 0.158 0.000 0.816 135 L CB 0.834 42.950 42.059 0.095 0.000 1.355 135 L HN -0.108 nan 8.230 nan 0.000 0.457 136 N N 0.511 119.274 118.700 0.105 0.000 2.425 136 N HA 0.269 5.009 4.740 0.000 0.000 0.268 136 N C 0.627 176.174 175.510 0.062 0.000 0.991 136 N CA -0.197 52.898 53.050 0.074 0.000 0.931 136 N CB 1.703 40.224 38.487 0.056 0.000 1.130 136 N HN 0.570 nan 8.380 nan 0.000 0.493 137 L N 3.005 124.259 121.223 0.051 0.000 2.187 137 L HA -0.171 4.169 4.340 0.000 0.000 0.213 137 L C 2.058 178.946 176.870 0.030 0.000 1.100 137 L CA 0.811 55.676 54.840 0.043 0.000 0.765 137 L CB -0.137 41.943 42.059 0.035 0.000 0.904 137 L HN 0.405 nan 8.230 nan 0.000 0.437 138 V N -0.927 118.998 119.914 0.019 0.000 2.490 138 V HA -0.199 3.921 4.120 0.000 0.000 0.250 138 V C 1.415 177.507 176.094 -0.003 0.000 1.061 138 V CA 1.502 63.800 62.300 -0.002 0.000 1.064 138 V CB -0.366 31.445 31.823 -0.019 0.000 0.670 138 V HN 0.350 nan 8.190 nan 0.000 0.461 139 K N 0.332 120.746 120.400 0.023 0.000 3.167 139 K HA 0.201 4.521 4.320 0.000 0.000 0.208 139 K C 1.147 177.829 176.600 0.135 0.000 1.159 139 K CA -0.113 56.198 56.287 0.039 0.000 1.018 139 K CB 0.622 33.129 32.500 0.012 0.000 0.927 139 K HN 0.605 nan 8.250 nan 0.000 0.476 140 K N -0.447 120.009 120.400 0.093 0.000 2.366 140 K HA 0.013 4.333 4.320 0.000 0.000 0.198 140 K C 1.154 177.779 176.600 0.041 0.000 1.044 140 K CA 0.906 57.219 56.287 0.044 0.000 0.973 140 K CB -0.011 32.514 32.500 0.041 0.000 0.767 140 K HN 0.163 nan 8.250 nan 0.000 0.475 141 G N 0.926 109.798 108.800 0.119 0.000 2.602 141 G HA2 -0.439 3.521 3.960 0.000 0.000 0.310 141 G HA3 -0.439 3.521 3.960 0.000 0.000 0.310 141 G C 0.886 175.861 174.900 0.124 0.000 1.183 141 G CA 0.968 46.150 45.100 0.136 0.000 0.979 141 G HN 0.314 nan 8.290 nan 0.000 0.545 142 T N 1.187 115.851 114.554 0.183 0.000 3.086 142 T HA 0.257 4.608 4.350 0.000 0.000 0.250 142 T C 1.044 175.876 174.700 0.220 0.000 1.074 142 T CA 0.920 63.126 62.100 0.176 0.000 0.988 142 T CB -0.364 68.601 68.868 0.162 0.000 0.988 142 T HN 0.559 nan 8.240 nan 0.000 0.530 143 H N 2.039 121.115 119.070 0.010 0.000 2.871 143 H HA 0.047 4.603 4.556 0.000 0.000 0.355 143 H C 0.533 175.881 175.328 0.032 0.000 1.092 143 H CA -0.147 55.892 56.048 -0.016 0.000 1.420 143 H CB 0.353 30.064 29.762 -0.086 0.000 1.400 143 H HN 0.301 nan 8.280 nan 0.000 0.604 144 N N 3.734 122.534 118.700 0.168 0.000 2.406 144 N HA -0.029 4.711 4.740 0.000 0.000 0.265 144 N C -1.759 173.847 175.510 0.160 0.000 1.203 144 N CA -1.455 51.699 53.050 0.173 0.000 0.945 144 N CB 0.695 39.352 38.487 0.284 0.000 1.165 144 N HN 0.374 nan 8.380 nan 0.000 0.485 145 P HA -0.179 nan 4.420 nan 0.000 0.218 145 P C 0.228 177.539 177.300 0.017 0.000 1.154 145 P CA 1.430 64.565 63.100 0.058 0.000 0.872 145 P CB 0.156 31.874 31.700 0.031 0.000 0.790 146 N N -2.448 116.217 118.700 -0.057 0.000 2.585 146 N HA -0.080 4.660 4.740 0.000 0.000 0.188 146 N C 0.811 176.103 175.510 -0.363 0.000 1.102 146 N CA 0.829 53.742 53.050 -0.228 0.000 0.920 146 N CB -0.467 37.809 38.487 -0.351 0.000 0.963 146 N HN 0.190 nan 8.380 nan 0.000 0.447 147 F N -0.824 119.131 119.950 0.009 0.000 2.727 147 F HA 0.269 4.796 4.527 0.000 0.000 0.302 147 F C 0.460 176.274 175.800 0.023 0.000 1.107 147 F CA -0.325 57.676 58.000 0.003 0.000 1.277 147 F CB 0.164 39.147 39.000 -0.028 0.000 1.079 147 F HN -0.293 nan 8.300 nan 0.000 0.594 148 V N 4.334 124.362 119.914 0.190 0.000 2.458 148 V HA 0.113 4.234 4.120 0.000 0.000 0.287 148 V C 0.247 176.431 176.094 0.149 0.000 1.009 148 V CA 0.292 62.685 62.300 0.155 0.000 1.091 148 V CB -0.642 31.254 31.823 0.122 0.000 0.960 148 V HN 0.313 nan 8.190 nan 0.000 0.476 149 R N 4.053 124.675 120.500 0.203 0.000 2.795 149 R HA 0.633 4.973 4.340 0.000 0.000 0.268 149 R C -1.043 175.434 176.300 0.296 0.000 1.041 149 R CA -1.247 54.977 56.100 0.207 0.000 0.927 149 R CB 1.700 32.116 30.300 0.193 0.000 1.235 149 R HN 0.358 nan 8.270 nan 0.000 0.463 150 K N 0.903 121.412 120.400 0.181 0.000 2.120 150 K HA 0.288 4.608 4.320 0.000 0.000 0.245 150 K C -2.128 174.482 176.600 0.017 0.000 1.024 150 K CA -1.527 54.810 56.287 0.083 0.000 0.906 150 K CB 0.548 33.053 32.500 0.009 0.000 1.051 150 K HN 0.441 nan 8.250 nan 0.000 0.491 151 P HA 0.162 nan 4.420 nan 0.000 0.297 151 P C -1.301 175.824 177.300 -0.292 0.000 1.319 151 P CA -0.409 62.236 63.100 -0.758 0.000 0.810 151 P CB 0.890 31.572 31.700 -1.697 0.000 0.947 152 D N 2.504 122.865 120.400 -0.066 0.000 2.249 152 D HA 0.227 4.867 4.640 0.000 0.000 0.246 152 D C 1.494 177.781 176.300 -0.022 0.000 1.114 152 D CA -0.315 53.678 54.000 -0.013 0.000 0.854 152 D CB 1.586 42.423 40.800 0.062 0.000 1.132 152 D HN 0.288 nan 8.370 nan 0.000 0.461 153 A N 3.025 125.821 122.820 -0.039 0.000 1.903 153 A HA -0.241 4.079 4.320 0.000 0.000 0.219 153 A C 2.063 179.666 177.584 0.033 0.000 1.191 153 A CA 2.392 54.415 52.037 -0.023 0.000 0.638 153 A CB -0.579 18.409 19.000 -0.021 0.000 0.823 153 A HN 0.632 nan 8.150 nan 0.000 0.451 154 A N -0.597 122.251 122.820 0.048 0.000 1.908 154 A HA -0.078 4.242 4.320 0.000 0.000 0.218 154 A C 2.166 179.834 177.584 0.140 0.000 1.181 154 A CA 1.665 53.750 52.037 0.079 0.000 0.627 154 A CB -0.573 18.460 19.000 0.056 0.000 0.818 154 A HN 0.560 nan 8.150 nan 0.000 0.445 155 L N 0.331 121.643 121.223 0.148 0.000 2.017 155 L HA -0.121 4.219 4.340 0.000 0.000 0.208 155 L C 2.468 179.537 176.870 0.332 0.000 1.073 155 L CA 2.162 57.144 54.840 0.236 0.000 0.745 155 L CB -1.071 41.149 42.059 0.268 0.000 0.894 155 L HN 0.261 nan 8.230 nan 0.000 0.432 156 V N 0.622 120.685 119.914 0.247 0.000 2.252 156 V HA -0.320 3.800 4.120 0.000 0.000 0.249 156 V C 2.380 178.583 176.094 0.181 0.000 1.056 156 V CA 2.141 64.569 62.300 0.214 0.000 1.022 156 V CB -0.720 31.112 31.823 0.016 0.000 0.641 156 V HN 0.402 nan 8.190 nan 0.000 0.445 157 D N -0.683 119.801 120.400 0.141 0.000 2.149 157 D HA -0.181 4.459 4.640 0.000 0.000 0.198 157 D C 1.848 178.229 176.300 0.135 0.000 0.990 157 D CA 1.275 55.342 54.000 0.111 0.000 0.839 157 D CB -0.365 40.490 40.800 0.092 0.000 0.948 157 D HN 0.466 nan 8.370 nan 0.000 0.460 158 F N 1.378 121.366 119.950 0.064 0.000 2.069 158 F HA -0.171 4.356 4.527 0.000 0.000 0.298 158 F C 2.100 177.937 175.800 0.062 0.000 1.113 158 F CA 1.286 59.322 58.000 0.059 0.000 1.214 158 F CB -0.365 38.673 39.000 0.063 0.000 0.978 158 F HN -0.103 nan 8.300 nan 0.000 0.474 159 L N -0.636 120.664 121.223 0.130 0.000 2.042 159 L HA -0.308 4.032 4.340 0.000 0.000 0.210 159 L C 2.655 179.491 176.870 -0.056 0.000 1.076 159 L CA 1.485 56.340 54.840 0.025 0.000 0.749 159 L CB -1.255 40.921 42.059 0.195 0.000 0.893 159 L HN 0.294 nan 8.230 nan 0.000 0.432 160 C N -0.013 119.289 119.300 0.003 0.000 2.413 160 C HA -0.162 4.298 4.460 0.000 0.000 0.277 160 C C 2.557 177.506 174.990 -0.069 0.000 1.265 160 C CA 0.685 59.695 59.018 -0.012 0.000 1.752 160 C CB -0.902 26.847 27.740 0.016 0.000 1.998 160 C HN 0.507 nan 8.230 nan 0.000 0.489 161 E N 0.488 120.616 120.200 -0.120 0.000 2.338 161 E HA -0.078 4.272 4.350 0.000 0.000 0.197 161 E C 0.995 177.464 176.600 -0.219 0.000 1.007 161 E CA 0.558 56.865 56.400 -0.155 0.000 0.849 161 E CB -0.061 29.540 29.700 -0.164 0.000 0.774 161 E HN 0.632 nan 8.360 nan 0.000 0.506 162 N N -0.275 118.252 118.700 -0.288 0.000 2.275 162 N HA 0.149 4.890 4.740 0.000 0.000 0.236 162 N C 0.715 176.142 175.510 -0.139 0.000 1.154 162 N CA 0.157 53.053 53.050 -0.256 0.000 0.866 162 N CB 1.039 39.284 38.487 -0.404 0.000 1.093 162 N HN 0.037 nan 8.380 nan 0.000 0.515 163 A N 1.397 124.157 122.820 -0.100 0.000 2.032 163 A HA -0.230 4.090 4.320 0.000 0.000 0.221 163 A C 1.722 179.272 177.584 -0.056 0.000 1.165 163 A CA 1.885 53.885 52.037 -0.061 0.000 0.645 163 A CB -0.308 18.666 19.000 -0.043 0.000 0.807 163 A HN 0.342 nan 8.150 nan 0.000 0.453 164 D N -0.233 120.131 120.400 -0.059 0.000 2.309 164 D HA -0.092 4.548 4.640 0.000 0.000 0.212 164 D C 1.190 177.463 176.300 -0.044 0.000 0.968 164 D CA 1.472 55.444 54.000 -0.047 0.000 0.882 164 D CB -0.644 40.131 40.800 -0.041 0.000 0.918 164 D HN 0.719 nan 8.370 nan 0.000 0.503 165 V N -2.955 116.929 119.914 -0.049 0.000 3.346 165 V HA 0.400 4.520 4.120 0.000 0.000 0.309 165 V C 0.283 176.349 176.094 -0.047 0.000 1.457 165 V CA -0.649 61.626 62.300 -0.041 0.000 1.069 165 V CB -0.427 31.382 31.823 -0.023 0.000 0.944 165 V HN 0.038 nan 8.190 nan 0.000 0.449 166 I N 1.348 121.888 120.570 -0.050 0.000 2.390 166 I HA 0.342 4.512 4.170 0.000 0.000 0.283 166 I C 1.240 177.322 176.117 -0.060 0.000 1.016 166 I CA -0.187 61.087 61.300 -0.043 0.000 1.151 166 I CB 1.789 39.773 38.000 -0.026 0.000 1.293 166 I HN -0.017 nan 8.210 nan 0.000 0.458 167 T N 4.587 119.090 114.554 -0.084 0.000 2.812 167 T HA -0.039 4.311 4.350 0.000 0.000 0.264 167 T C 0.483 175.099 174.700 -0.140 0.000 1.042 167 T CA 1.096 63.125 62.100 -0.117 0.000 1.140 167 T CB -0.010 68.767 68.868 -0.152 0.000 0.870 167 T HN 0.691 nan 8.240 nan 0.000 0.445 168 K N -0.062 120.253 120.400 -0.141 0.000 2.625 168 K HA 0.547 4.867 4.320 0.000 0.000 0.284 168 K C -1.798 174.760 176.600 -0.071 0.000 0.984 168 K CA -1.134 55.058 56.287 -0.158 0.000 0.865 168 K CB 1.755 34.050 32.500 -0.340 0.000 1.468 168 K HN -0.029 nan 8.250 nan 0.000 0.407 169 V N -1.310 118.596 119.914 -0.013 0.000 2.638 169 V HA 0.614 4.734 4.120 0.000 0.000 0.306 169 V C -0.954 175.202 176.094 0.104 0.000 1.052 169 V CA -0.275 62.063 62.300 0.064 0.000 0.885 169 V CB 1.722 33.575 31.823 0.050 0.000 0.999 169 V HN 0.829 nan 8.190 nan 0.000 0.424 170 T N 7.367 122.026 114.554 0.174 0.000 2.806 170 T HA 0.791 5.141 4.350 0.000 0.000 0.290 170 T C -0.412 174.388 174.700 0.167 0.000 0.966 170 T CA -0.103 62.116 62.100 0.199 0.000 1.060 170 T CB 0.862 69.899 68.868 0.282 0.000 0.927 170 T HN 1.209 nan 8.240 nan 0.000 0.485 171 L N 0.395 121.738 121.223 0.200 0.000 2.479 171 L HA 0.962 5.302 4.340 0.000 0.000 0.255 171 L C -0.706 176.284 176.870 0.199 0.000 1.026 171 L CA -1.578 53.407 54.840 0.242 0.000 0.842 171 L CB 1.171 43.459 42.059 0.382 0.000 1.444 171 L HN 0.531 nan 8.230 nan 0.000 0.409 172 A N 1.019 123.955 122.820 0.192 0.000 2.279 172 A HA 0.732 5.052 4.320 0.000 0.000 0.306 172 A C -1.790 175.851 177.584 0.094 0.000 1.300 172 A CA -1.351 50.763 52.037 0.129 0.000 0.925 172 A CB -0.042 19.030 19.000 0.119 0.000 1.152 172 A HN 0.759 nan 8.150 nan 0.000 0.544 173 P HA -0.268 nan 4.420 nan 0.000 0.217 173 P C 0.758 178.055 177.300 -0.005 0.000 1.158 173 P CA 2.000 65.103 63.100 0.005 0.000 0.887 173 P CB 0.191 31.849 31.700 -0.069 0.000 0.792 174 E N -1.695 118.501 120.200 -0.007 0.000 2.418 174 E HA -0.049 4.301 4.350 0.000 0.000 0.197 174 E C 1.330 177.933 176.600 0.005 0.000 1.026 174 E CA 0.857 57.251 56.400 -0.010 0.000 0.862 174 E CB -0.863 28.829 29.700 -0.013 0.000 0.799 174 E HN 0.270 nan 8.360 nan 0.000 0.518 175 M N 0.475 120.093 119.600 0.030 0.000 2.383 175 M HA 0.253 4.734 4.480 0.000 0.000 0.247 175 M C -0.451 175.858 176.300 0.015 0.000 1.117 175 M CA -0.063 55.260 55.300 0.039 0.000 0.995 175 M CB 0.473 33.124 32.600 0.086 0.000 1.480 175 M HN -0.146 nan 8.290 nan 0.000 0.485 176 V N 0.304 120.212 119.914 -0.009 0.000 2.925 176 V HA 0.493 4.613 4.120 0.000 0.000 0.311 176 V C -2.426 173.625 176.094 -0.072 0.000 1.104 176 V CA -1.603 60.655 62.300 -0.071 0.000 0.954 176 V CB 2.383 34.172 31.823 -0.057 0.000 1.022 176 V HN 0.068 nan 8.190 nan 0.000 0.427 177 P HA 0.297 nan 4.420 nan 0.000 0.272 177 P C 0.638 177.901 177.300 -0.061 0.000 1.223 177 P CA -0.093 62.962 63.100 -0.075 0.000 0.784 177 P CB 0.890 32.538 31.700 -0.087 0.000 0.923 178 A N 2.390 125.187 122.820 -0.040 0.000 1.940 178 A HA -0.249 4.071 4.320 0.000 0.000 0.219 178 A C 1.925 179.496 177.584 -0.022 0.000 1.176 178 A CA 2.036 54.059 52.037 -0.024 0.000 0.631 178 A CB -1.203 17.787 19.000 -0.017 0.000 0.814 178 A HN 0.765 nan 8.150 nan 0.000 0.446 179 E N -0.146 120.034 120.200 -0.034 0.000 2.097 179 E HA -0.181 4.169 4.350 0.000 0.000 0.196 179 E C 1.691 178.268 176.600 -0.038 0.000 1.000 179 E CA 1.707 58.087 56.400 -0.032 0.000 0.804 179 E CB -0.759 28.917 29.700 -0.039 0.000 0.740 179 E HN 0.272 nan 8.360 nan 0.000 0.454 180 V N 1.706 121.575 119.914 -0.075 0.000 2.287 180 V HA -0.274 3.846 4.120 0.000 0.000 0.248 180 V C 2.511 178.595 176.094 -0.017 0.000 1.053 180 V CA 1.942 64.183 62.300 -0.098 0.000 1.027 180 V CB -0.496 31.184 31.823 -0.239 0.000 0.646 180 V HN 0.320 nan 8.190 nan 0.000 0.447 181 I N -0.125 120.447 120.570 0.005 0.000 2.179 181 I HA -0.237 3.933 4.170 0.000 0.000 0.242 181 I C 2.590 178.736 176.117 0.050 0.000 1.088 181 I CA 1.760 63.092 61.300 0.053 0.000 1.357 181 I CB -0.476 37.556 38.000 0.054 0.000 1.051 181 I HN 0.263 nan 8.210 nan 0.000 0.409 182 S N 0.507 116.225 115.700 0.030 0.000 2.382 182 S HA -0.178 4.292 4.470 0.000 0.000 0.228 182 S C 1.934 176.550 174.600 0.027 0.000 1.027 182 S CA 1.270 59.487 58.200 0.029 0.000 0.991 182 S CB -0.168 63.042 63.200 0.018 0.000 0.823 182 S HN 0.364 nan 8.310 nan 0.000 0.469 183 K N 0.613 121.026 120.400 0.021 0.000 2.002 183 K HA -0.047 4.273 4.320 0.000 0.000 0.209 183 K C 1.893 178.516 176.600 0.038 0.000 1.048 183 K CA 0.987 57.288 56.287 0.023 0.000 0.930 183 K CB -0.321 32.189 32.500 0.017 0.000 0.714 183 K HN 0.166 nan 8.250 nan 0.000 0.438 184 L N 0.946 122.205 121.223 0.059 0.000 2.012 184 L HA -0.183 4.157 4.340 0.000 0.000 0.210 184 L C 2.473 179.374 176.870 0.052 0.000 1.073 184 L CA 1.916 56.801 54.840 0.075 0.000 0.748 184 L CB -1.562 40.569 42.059 0.120 0.000 0.891 184 L HN 0.190 nan 8.230 nan 0.000 0.431 185 A N -0.209 122.643 122.820 0.052 0.000 1.858 185 A HA -0.247 4.073 4.320 0.000 0.000 0.216 185 A C 2.118 179.720 177.584 0.029 0.000 1.190 185 A CA 2.052 54.115 52.037 0.043 0.000 0.617 185 A CB -0.979 18.052 19.000 0.052 0.000 0.827 185 A HN 0.589 nan 8.150 nan 0.000 0.443 186 N N -0.083 118.632 118.700 0.026 0.000 2.443 186 N HA -0.022 4.719 4.740 0.000 0.000 0.184 186 N C 1.430 176.947 175.510 0.012 0.000 1.037 186 N CA 0.639 53.700 53.050 0.018 0.000 0.896 186 N CB -0.152 38.344 38.487 0.016 0.000 0.959 186 N HN 0.531 nan 8.380 nan 0.000 0.442 187 A N 0.076 122.904 122.820 0.013 0.000 2.218 187 A HA 0.360 4.680 4.320 0.000 0.000 0.209 187 A C 1.634 179.216 177.584 -0.003 0.000 1.168 187 A CA 0.700 52.739 52.037 0.004 0.000 0.804 187 A CB -0.037 18.967 19.000 0.007 0.000 0.834 187 A HN 0.304 nan 8.150 nan 0.000 0.482 188 G N -0.947 107.854 108.800 0.001 0.000 2.176 188 G HA2 -0.195 3.765 3.960 0.000 0.000 0.232 188 G HA3 -0.195 3.765 3.960 0.000 0.000 0.232 188 G C 0.107 174.998 174.900 -0.015 0.000 0.986 188 G CA 0.111 45.206 45.100 -0.008 0.000 0.643 188 G HN 0.430 nan 8.290 nan 0.000 0.522 189 I N 1.560 122.127 120.570 -0.005 0.000 2.441 189 I HA 0.311 4.481 4.170 0.000 0.000 0.287 189 I C 0.957 177.070 176.117 -0.007 0.000 1.049 189 I CA -0.823 60.471 61.300 -0.010 0.000 1.381 189 I CB 1.574 39.583 38.000 0.015 0.000 1.409 189 I HN -0.131 nan 8.210 nan 0.000 0.523 190 V N 7.848 127.735 119.914 -0.045 0.000 2.446 190 V HA 0.035 4.155 4.120 0.000 0.000 0.276 190 V C 0.292 176.378 176.094 -0.014 0.000 1.030 190 V CA -0.237 62.036 62.300 -0.045 0.000 1.033 190 V CB 0.884 32.622 31.823 -0.141 0.000 0.993 190 V HN 0.374 nan 8.190 nan 0.000 0.477 191 V N 5.127 125.076 119.914 0.059 0.000 2.383 191 V HA 0.397 4.517 4.120 0.000 0.000 0.275 191 V C 0.379 176.563 176.094 0.151 0.000 1.036 191 V CA 0.026 62.387 62.300 0.103 0.000 0.889 191 V CB 1.446 33.346 31.823 0.128 0.000 0.985 191 V HN 0.847 nan 8.190 nan 0.000 0.459 192 S N 3.705 119.494 115.700 0.148 0.000 2.537 192 S HA 0.818 5.288 4.470 0.000 0.000 0.301 192 S C -0.125 174.603 174.600 0.213 0.000 1.092 192 S CA -0.289 58.049 58.200 0.229 0.000 1.048 192 S CB 1.533 64.861 63.200 0.213 0.000 1.053 192 S HN 1.090 nan 8.310 nan 0.000 0.501 193 A N 2.722 125.678 122.820 0.226 0.000 2.274 193 A HA 0.832 5.152 4.320 0.000 0.000 0.309 193 A C 0.443 178.106 177.584 0.132 0.000 1.226 193 A CA -0.060 52.078 52.037 0.170 0.000 0.853 193 A CB 0.214 19.313 19.000 0.165 0.000 1.146 193 A HN 1.278 nan 8.150 nan 0.000 0.518 194 G N 0.284 109.158 108.800 0.123 0.000 2.576 194 G HA2 0.489 4.449 3.960 0.000 0.000 0.290 194 G HA3 0.489 4.449 3.960 0.000 0.000 0.290 194 G C -0.517 174.484 174.900 0.169 0.000 1.442 194 G CA -0.585 44.569 45.100 0.089 0.000 0.792 194 G HN 0.992 nan 8.290 nan 0.000 0.491 195 H N -1.325 117.793 119.070 0.079 0.000 2.527 195 H HA -0.159 4.397 4.556 0.000 0.000 0.321 195 H C 0.466 175.813 175.328 0.032 0.000 1.092 195 H CA 1.604 57.676 56.048 0.041 0.000 1.118 195 H CB -1.024 28.710 29.762 -0.047 0.000 1.536 195 H HN 0.775 nan 8.280 nan 0.000 0.407 196 S N -0.083 115.666 115.700 0.081 0.000 2.599 196 S HA 0.340 4.810 4.470 0.000 0.000 0.287 196 S C 0.442 175.052 174.600 0.017 0.000 1.105 196 S CA -0.736 57.498 58.200 0.056 0.000 0.899 196 S CB 2.216 65.447 63.200 0.051 0.000 1.100 196 S HN 0.560 nan 8.310 nan 0.000 0.482 197 N N 1.563 120.265 118.700 0.004 0.000 2.338 197 N HA 0.276 5.016 4.740 0.000 0.000 0.251 197 N C 0.159 175.657 175.510 -0.020 0.000 1.199 197 N CA -0.368 52.670 53.050 -0.020 0.000 0.879 197 N CB 0.425 38.894 38.487 -0.029 0.000 1.159 197 N HN 0.758 nan 8.380 nan 0.000 0.514 198 A N 0.948 123.758 122.820 -0.017 0.000 2.531 198 A HA 0.193 4.513 4.320 0.000 0.000 0.236 198 A C 0.952 178.516 177.584 -0.034 0.000 1.062 198 A CA 0.073 52.089 52.037 -0.034 0.000 0.760 198 A CB 0.134 19.099 19.000 -0.058 0.000 0.995 198 A HN 0.439 nan 8.150 nan 0.000 0.501 199 T N 0.458 114.990 114.554 -0.037 0.000 2.788 199 T HA 0.319 4.669 4.350 0.000 0.000 0.280 199 T C 1.217 175.893 174.700 -0.039 0.000 0.984 199 T CA 0.056 62.140 62.100 -0.027 0.000 0.972 199 T CB 0.384 69.238 68.868 -0.023 0.000 1.039 199 T HN 0.848 nan 8.240 nan 0.000 0.530 200 L N 0.494 121.704 121.223 -0.021 0.000 2.042 200 L HA 0.011 4.351 4.340 0.000 0.000 0.210 200 L C 2.655 179.497 176.870 -0.047 0.000 1.076 200 L CA 2.016 56.844 54.840 -0.019 0.000 0.749 200 L CB -0.946 41.117 42.059 0.006 0.000 0.893 200 L HN 0.896 nan 8.230 nan 0.000 0.432 201 K N -0.474 119.903 120.400 -0.039 0.000 2.032 201 K HA -0.231 4.089 4.320 0.000 0.000 0.209 201 K C 1.995 178.547 176.600 -0.081 0.000 1.048 201 K CA 2.049 58.309 56.287 -0.045 0.000 0.927 201 K CB -0.181 32.301 32.500 -0.029 0.000 0.712 201 K HN 0.518 nan 8.250 nan 0.000 0.441 202 E N -0.055 120.093 120.200 -0.087 0.000 2.051 202 E HA -0.188 4.162 4.350 0.000 0.000 0.192 202 E C 1.994 178.473 176.600 -0.203 0.000 0.991 202 E CA 1.132 57.466 56.400 -0.110 0.000 0.799 202 E CB -0.152 29.500 29.700 -0.079 0.000 0.748 202 E HN 0.443 nan 8.360 nan 0.000 0.449 203 A N 1.548 124.211 122.820 -0.263 0.000 1.883 203 A HA -0.260 4.060 4.320 0.000 0.000 0.217 203 A C 1.974 179.010 177.584 -0.913 0.000 1.186 203 A CA 1.729 53.438 52.037 -0.547 0.000 0.624 203 A CB -0.367 18.376 19.000 -0.427 0.000 0.822 203 A HN 0.046 nan 8.150 nan 0.000 0.444 204 K N -0.398 119.716 120.400 -0.477 0.000 2.103 204 K HA -0.070 4.250 4.320 0.000 0.000 0.207 204 K C 2.267 178.766 176.600 -0.168 0.000 1.048 204 K CA 1.142 57.291 56.287 -0.231 0.000 0.930 204 K CB -0.331 32.161 32.500 -0.014 0.000 0.716 204 K HN 0.462 nan 8.250 nan 0.000 0.444 205 A N 0.996 123.720 122.820 -0.161 0.000 1.902 205 A HA -0.110 4.210 4.320 0.000 0.000 0.217 205 A C 2.384 179.907 177.584 -0.102 0.000 1.181 205 A CA 1.973 53.956 52.037 -0.091 0.000 0.623 205 A CB -1.230 17.724 19.000 -0.077 0.000 0.818 205 A HN 0.440 nan 8.150 nan 0.000 0.443 206 G N -0.747 107.925 108.800 -0.214 0.000 2.446 206 G HA2 -0.163 3.797 3.960 0.000 0.000 0.217 206 G HA3 -0.163 3.797 3.960 0.000 0.000 0.217 206 G C 1.303 176.188 174.900 -0.025 0.000 1.168 206 G CA 1.202 46.204 45.100 -0.163 0.000 0.771 206 G HN 0.397 nan 8.290 nan 0.000 0.551 207 F N 1.214 121.177 119.950 0.023 0.000 2.095 207 F HA 0.007 4.534 4.527 0.000 0.000 0.298 207 F C 2.855 178.667 175.800 0.021 0.000 1.104 207 F CA 1.046 59.060 58.000 0.023 0.000 1.232 207 F CB -0.851 38.155 39.000 0.010 0.000 0.987 207 F HN 0.034 nan 8.300 nan 0.000 0.475 208 R N 0.120 120.731 120.500 0.185 0.000 2.120 208 R HA -0.079 4.261 4.340 0.000 0.000 0.234 208 R C 2.240 178.587 176.300 0.078 0.000 1.123 208 R CA 1.165 57.329 56.100 0.108 0.000 0.975 208 R CB -0.781 29.559 30.300 0.066 0.000 0.866 208 R HN 0.282 nan 8.270 nan 0.000 0.446 209 A N -0.129 122.730 122.820 0.066 0.000 2.168 209 A HA 0.114 4.434 4.320 0.000 0.000 0.215 209 A C 1.468 179.093 177.584 0.068 0.000 1.152 209 A CA 1.245 53.312 52.037 0.049 0.000 0.716 209 A CB 0.045 19.062 19.000 0.028 0.000 0.794 209 A HN 0.498 nan 8.150 nan 0.000 0.465 210 G N -1.613 107.248 108.800 0.102 0.000 2.273 210 G HA2 -0.096 3.864 3.960 0.000 0.000 0.162 210 G HA3 -0.096 3.864 3.960 0.000 0.000 0.162 210 G C 0.070 175.054 174.900 0.140 0.000 1.006 210 G CA -0.165 44.998 45.100 0.105 0.000 0.704 210 G HN 0.301 nan 8.290 nan 0.000 0.487 211 I N 2.280 122.969 120.570 0.199 0.000 2.588 211 I HA 0.339 4.509 4.170 0.000 0.000 0.283 211 I C 1.659 177.926 176.117 0.250 0.000 1.119 211 I CA 1.238 62.690 61.300 0.253 0.000 1.419 211 I CB 1.369 39.568 38.000 0.332 0.000 1.394 211 I HN 0.259 nan 8.210 nan 0.000 0.562 212 T N 2.043 116.721 114.554 0.207 0.000 3.087 212 T HA 0.289 4.639 4.350 0.000 0.000 0.283 212 T C -0.222 174.613 174.700 0.225 0.000 0.956 212 T CA -0.226 61.969 62.100 0.158 0.000 0.894 212 T CB 0.036 69.001 68.868 0.161 0.000 1.160 212 T HN 0.317 nan 8.240 nan 0.000 0.532 213 F N 1.254 121.250 119.950 0.077 0.000 2.626 213 F HA 0.763 5.290 4.527 0.000 0.000 0.311 213 F C -1.532 174.316 175.800 0.080 0.000 1.088 213 F CA -1.032 57.009 58.000 0.068 0.000 0.949 213 F CB 1.894 40.907 39.000 0.022 0.000 1.322 213 F HN 0.178 nan 8.300 nan 0.000 0.461 214 A N 1.943 124.717 122.820 -0.076 0.000 2.374 214 A HA 0.643 4.963 4.320 0.000 0.000 0.305 214 A C -1.162 176.487 177.584 0.109 0.000 1.053 214 A CA -0.584 51.487 52.037 0.056 0.000 0.726 214 A CB 1.106 20.077 19.000 -0.047 0.000 1.229 214 A HN 0.619 nan 8.150 nan 0.000 0.431 215 T N 2.964 117.589 114.554 0.119 0.000 2.780 215 T HA 0.457 4.807 4.350 0.000 0.000 0.294 215 T C -0.104 174.426 174.700 -0.283 0.000 0.949 215 T CA 0.575 62.657 62.100 -0.030 0.000 1.074 215 T CB -0.132 68.652 68.868 -0.140 0.000 0.910 215 T HN 1.318 nan 8.240 nan 0.000 0.501 216 H N 0.176 119.351 119.070 0.174 0.000 2.099 216 H HA -0.169 4.387 4.556 0.000 0.000 0.310 216 H C -0.186 175.177 175.328 0.059 0.000 0.858 216 H CA -0.441 55.670 56.048 0.106 0.000 1.024 216 H CB -2.133 27.688 29.762 0.097 0.000 1.578 216 H HN 0.425 nan 8.280 nan 0.000 0.302 217 L N 3.123 124.419 121.223 0.122 0.000 2.628 217 L HA -0.004 4.336 4.340 0.000 0.000 0.292 217 L C 0.842 177.762 176.870 0.083 0.000 1.250 217 L CA 1.371 56.180 54.840 -0.050 0.000 0.892 217 L CB -0.606 41.293 42.059 -0.267 0.000 1.138 217 L HN 0.837 nan 8.230 nan 0.000 0.502 218 Y N 0.265 120.628 120.300 0.105 0.000 3.717 218 Y HA -0.358 4.192 4.550 0.000 0.000 0.389 218 Y C 0.779 176.739 175.900 0.100 0.000 1.263 218 Y CA 1.175 59.330 58.100 0.092 0.000 2.057 218 Y CB -1.397 37.096 38.460 0.056 0.000 0.874 218 Y HN 0.735 nan 8.280 nan 0.000 0.450 219 N N 1.079 119.927 118.700 0.247 0.000 2.455 219 N HA 0.520 5.260 4.740 0.000 0.000 0.280 219 N C 0.402 175.932 175.510 0.034 0.000 1.055 219 N CA 0.297 53.389 53.050 0.071 0.000 0.961 219 N CB 1.331 39.708 38.487 -0.184 0.000 1.121 219 N HN 0.424 nan 8.380 nan 0.000 0.476 220 A N 1.855 124.653 122.820 -0.037 0.000 2.791 220 A HA -0.233 4.087 4.320 0.000 0.000 0.292 220 A C -0.223 177.338 177.584 -0.039 0.000 1.487 220 A CA 1.093 53.059 52.037 -0.119 0.000 0.760 220 A CB -1.798 16.893 19.000 -0.515 0.000 1.031 220 A HN 0.670 nan 8.150 nan 0.000 0.503 221 M N -1.822 117.798 119.600 0.033 0.000 2.664 221 M HA 0.519 4.999 4.480 0.000 0.000 0.279 221 M C -2.805 173.509 176.300 0.023 0.000 1.275 221 M CA -2.287 53.038 55.300 0.042 0.000 0.829 221 M CB 1.847 34.498 32.600 0.085 0.000 1.727 221 M HN 0.020 nan 8.290 nan 0.000 0.459 222 P HA 0.115 nan 4.420 nan 0.000 0.272 222 P C -1.480 175.895 177.300 0.125 0.000 1.230 222 P CA 0.091 63.163 63.100 -0.047 0.000 0.788 222 P CB 0.266 31.955 31.700 -0.020 0.000 0.949 223 Y N 0.337 120.661 120.300 0.040 0.000 2.326 223 Y HA 0.232 4.782 4.550 0.000 0.000 0.333 223 Y C 1.131 177.060 175.900 0.048 0.000 1.240 223 Y CA -1.004 57.124 58.100 0.047 0.000 1.365 223 Y CB 0.443 38.918 38.460 0.026 0.000 1.289 223 Y HN 0.076 nan 8.280 nan 0.000 0.548 224 I N 2.714 123.421 120.570 0.229 0.000 2.371 224 I HA 0.124 4.294 4.170 0.000 0.000 0.290 224 I C 0.222 176.403 176.117 0.106 0.000 1.028 224 I CA -0.071 61.314 61.300 0.142 0.000 1.345 224 I CB 0.830 38.908 38.000 0.130 0.000 1.407 224 I HN 0.595 nan 8.210 nan 0.000 0.501 225 T N 1.295 115.898 114.554 0.083 0.000 2.924 225 T HA 0.433 4.783 4.350 0.000 0.000 0.291 225 T C 1.132 175.859 174.700 0.045 0.000 1.045 225 T CA -0.347 61.789 62.100 0.060 0.000 1.015 225 T CB 1.791 70.693 68.868 0.056 0.000 1.103 225 T HN 0.657 nan 8.240 nan 0.000 0.496 226 G N 0.978 109.798 108.800 0.034 0.000 2.529 226 G HA2 -0.228 3.732 3.960 0.000 0.000 0.219 226 G HA3 -0.228 3.732 3.960 0.000 0.000 0.219 226 G C 1.493 176.408 174.900 0.025 0.000 1.177 226 G CA 0.577 45.693 45.100 0.027 0.000 0.773 226 G HN 0.806 nan 8.290 nan 0.000 0.573 227 R N -0.242 120.272 120.500 0.023 0.000 2.153 227 R HA 0.128 4.468 4.340 0.000 0.000 0.218 227 R C 0.345 176.657 176.300 0.021 0.000 1.072 227 R CA 0.744 56.855 56.100 0.019 0.000 0.990 227 R CB 0.233 30.543 30.300 0.016 0.000 0.889 227 R HN 0.282 nan 8.270 nan 0.000 0.452 228 E N 0.133 120.349 120.200 0.027 0.000 2.267 228 E HA 0.203 4.553 4.350 0.000 0.000 0.248 228 E C -2.277 174.346 176.600 0.038 0.000 0.899 228 E CA -2.709 53.707 56.400 0.026 0.000 0.764 228 E CB 1.556 31.268 29.700 0.022 0.000 1.227 228 E HN -0.204 nan 8.360 nan 0.000 0.421 229 P HA 0.044 nan 4.420 nan 0.000 0.217 229 P C 0.237 177.569 177.300 0.052 0.000 1.150 229 P CA 1.400 64.528 63.100 0.047 0.000 0.832 229 P CB 0.121 31.845 31.700 0.040 0.000 0.787 230 G N -1.070 107.751 108.800 0.035 0.000 2.750 230 G HA2 -0.276 3.684 3.960 0.000 0.000 0.228 230 G HA3 -0.276 3.684 3.960 0.000 0.000 0.228 230 G C 0.382 175.298 174.900 0.027 0.000 1.367 230 G CA -0.195 44.922 45.100 0.028 0.000 0.871 230 G HN 0.323 nan 8.290 nan 0.000 0.560 231 L N 0.440 121.674 121.223 0.019 0.000 2.012 231 L HA 0.153 4.493 4.340 0.000 0.000 0.210 231 L C 3.271 180.170 176.870 0.049 0.000 1.073 231 L CA 3.512 58.367 54.840 0.024 0.000 0.748 231 L CB -1.270 40.800 42.059 0.018 0.000 0.891 231 L HN 1.622 nan 8.230 nan 0.000 0.431 232 A N -0.581 122.260 122.820 0.036 0.000 1.883 232 A HA -0.126 4.194 4.320 0.000 0.000 0.217 232 A C 2.366 179.944 177.584 -0.010 0.000 1.186 232 A CA 1.838 53.865 52.037 -0.016 0.000 0.624 232 A CB -1.649 17.373 19.000 0.038 0.000 0.822 232 A HN 0.545 nan 8.150 nan 0.000 0.444 233 G N -0.716 108.108 108.800 0.039 0.000 2.418 233 G HA2 0.010 3.970 3.960 0.000 0.000 0.217 233 G HA3 0.010 3.970 3.960 0.000 0.000 0.217 233 G C 1.762 176.688 174.900 0.042 0.000 1.158 233 G CA 1.535 46.659 45.100 0.041 0.000 0.771 233 G HN 0.836 nan 8.290 nan 0.000 0.545 234 A N 0.853 123.716 122.820 0.072 0.000 1.883 234 A HA -0.013 4.307 4.320 0.000 0.000 0.217 234 A C 2.409 180.091 177.584 0.163 0.000 1.186 234 A CA 1.444 53.566 52.037 0.141 0.000 0.624 234 A CB -0.403 18.701 19.000 0.173 0.000 0.822 234 A HN 0.383 nan 8.150 nan 0.000 0.444 235 I N -0.382 120.266 120.570 0.130 0.000 2.226 235 I HA -0.271 3.900 4.170 0.000 0.000 0.245 235 I C 2.337 178.390 176.117 -0.106 0.000 1.100 235 I CA 1.183 62.480 61.300 -0.004 0.000 1.374 235 I CB -0.342 37.635 38.000 -0.039 0.000 1.057 235 I HN 0.285 nan 8.210 nan 0.000 0.413 236 L N 0.202 121.375 121.223 -0.084 0.000 2.131 236 L HA -0.241 4.099 4.340 0.000 0.000 0.210 236 L C 2.036 178.863 176.870 -0.070 0.000 1.092 236 L CA 1.459 56.245 54.840 -0.089 0.000 0.759 236 L CB -0.550 41.476 42.059 -0.054 0.000 0.903 236 L HN 0.286 nan 8.230 nan 0.000 0.435 237 D N -0.372 120.005 120.400 -0.039 0.000 2.323 237 D HA -0.112 4.528 4.640 0.000 0.000 0.209 237 D C 0.720 176.986 176.300 -0.057 0.000 0.973 237 D CA 0.253 54.235 54.000 -0.030 0.000 0.874 237 D CB 0.302 41.106 40.800 0.007 0.000 0.930 237 D HN 0.057 nan 8.370 nan 0.000 0.521 238 E N -0.568 119.571 120.200 -0.101 0.000 2.014 238 E HA 0.473 4.824 4.350 0.000 0.000 0.275 238 E C 0.684 177.142 176.600 -0.237 0.000 0.997 238 E CA -0.243 56.052 56.400 -0.175 0.000 0.804 238 E CB 0.976 30.492 29.700 -0.306 0.000 1.090 238 E HN 0.127 nan 8.360 nan 0.000 0.401 239 A N 4.429 127.136 122.820 -0.188 0.000 1.940 239 A HA -0.187 4.133 4.320 0.000 0.000 0.219 239 A C 1.356 178.774 177.584 -0.276 0.000 1.176 239 A CA 1.695 53.605 52.037 -0.211 0.000 0.631 239 A CB -0.208 18.699 19.000 -0.154 0.000 0.814 239 A HN 0.635 nan 8.150 nan 0.000 0.446 240 D N -0.215 120.033 120.400 -0.254 0.000 2.312 240 D HA 0.020 4.660 4.640 0.000 0.000 0.211 240 D C 0.406 176.518 176.300 -0.313 0.000 0.964 240 D CA 0.321 54.170 54.000 -0.251 0.000 0.877 240 D CB -0.106 40.602 40.800 -0.153 0.000 0.924 240 D HN 0.266 nan 8.370 nan 0.000 0.515 241 I N 1.531 121.856 120.570 -0.407 0.000 2.416 241 I HA 0.038 4.208 4.170 0.000 0.000 0.288 241 I C 0.411 176.277 176.117 -0.418 0.000 1.051 241 I CA -0.591 60.458 61.300 -0.418 0.000 1.375 241 I CB -0.595 37.014 38.000 -0.651 0.000 1.407 241 I HN -0.149 nan 8.210 nan 0.000 0.516 242 Y N 5.032 125.121 120.300 -0.353 0.000 2.316 242 Y HA 0.454 5.004 4.550 0.000 0.000 0.324 242 Y C 0.657 175.965 175.900 -0.987 0.000 1.267 242 Y CA -0.016 57.788 58.100 -0.493 0.000 1.311 242 Y CB 1.483 39.790 38.460 -0.256 0.000 1.267 242 Y HN 0.764 nan 8.280 nan 0.000 0.516 243 C N -0.062 118.742 119.300 -0.825 0.000 3.171 243 C HA 0.851 5.311 4.460 0.000 0.000 0.336 243 C C -0.025 174.715 174.990 -0.417 0.000 1.198 243 C CA -0.961 57.517 59.018 -0.900 0.000 1.319 243 C CB 0.801 28.277 27.740 -0.440 0.000 1.682 243 C HN 1.098 nan 8.230 nan 0.000 0.497 244 G N 0.804 109.532 108.800 -0.121 0.000 2.437 244 G HA2 0.737 4.697 3.960 0.000 0.000 0.319 244 G HA3 0.737 4.697 3.960 0.000 0.000 0.319 244 G C -1.284 173.687 174.900 0.118 0.000 1.158 244 G CA -0.665 44.535 45.100 0.166 0.000 0.899 244 G HN 1.314 nan 8.290 nan 0.000 0.502 245 I N 0.137 120.787 120.570 0.133 0.000 2.752 245 I HA 0.443 4.613 4.170 0.000 0.000 0.295 245 I C -0.954 175.237 176.117 0.124 0.000 1.219 245 I CA -1.215 60.168 61.300 0.139 0.000 1.030 245 I CB 2.195 40.270 38.000 0.124 0.000 1.259 245 I HN 0.331 nan 8.210 nan 0.000 0.423 246 I N 7.152 127.789 120.570 0.111 0.000 2.322 246 I HA 0.322 4.492 4.170 0.000 0.000 0.292 246 I C 0.554 176.706 176.117 0.058 0.000 1.060 246 I CA -0.091 61.233 61.300 0.041 0.000 1.309 246 I CB 1.471 39.425 38.000 -0.077 0.000 1.415 246 I HN 0.651 nan 8.210 nan 0.000 0.492 247 A N 4.976 127.832 122.820 0.061 0.000 3.245 247 A HA 0.246 4.566 4.320 0.000 0.000 0.282 247 A C 0.494 178.145 177.584 0.112 0.000 1.417 247 A CA -0.516 51.586 52.037 0.109 0.000 1.149 247 A CB -0.602 18.470 19.000 0.119 0.000 1.155 247 A HN 0.782 nan 8.150 nan 0.000 0.602 248 D N -1.159 119.275 120.400 0.057 0.000 2.398 248 D HA 0.237 4.877 4.640 0.000 0.000 0.210 248 D C 1.164 177.447 176.300 -0.029 0.000 1.094 248 D CA 0.672 54.705 54.000 0.054 0.000 0.839 248 D CB -0.088 40.751 40.800 0.065 0.000 0.963 248 D HN 0.791 nan 8.370 nan 0.000 0.506 249 G N 0.197 108.839 108.800 -0.264 0.000 2.179 249 G HA2 -0.274 3.686 3.960 0.000 0.000 0.260 249 G HA3 -0.274 3.686 3.960 0.000 0.000 0.260 249 G C 0.705 175.348 174.900 -0.429 0.000 0.977 249 G CA 0.637 45.274 45.100 -0.772 0.000 0.641 249 G HN 0.303 nan 8.290 nan 0.000 0.533 250 L N -1.125 119.982 121.223 -0.194 0.000 2.519 250 L HA 0.334 4.674 4.340 0.000 0.000 0.194 250 L C 2.252 179.020 176.870 -0.169 0.000 1.072 250 L CA 1.975 56.718 54.840 -0.162 0.000 0.845 250 L CB -1.512 40.482 42.059 -0.108 0.000 1.138 250 L HN 0.256 nan 8.230 nan 0.000 0.487 251 H N -0.371 118.626 119.070 -0.123 0.000 2.389 251 H HA 0.102 4.658 4.556 0.000 0.000 0.299 251 H C 0.135 175.399 175.328 -0.106 0.000 1.081 251 H CA 0.627 56.618 56.048 -0.094 0.000 1.345 251 H CB 0.216 29.940 29.762 -0.064 0.000 1.393 251 H HN -0.037 nan 8.280 nan 0.000 0.520 252 V N 1.246 121.149 119.914 -0.017 0.000 2.525 252 V HA 0.062 4.182 4.120 0.000 0.000 0.299 252 V C -0.289 175.673 176.094 -0.219 0.000 1.034 252 V CA -1.303 60.941 62.300 -0.093 0.000 0.863 252 V CB 2.152 33.995 31.823 0.032 0.000 0.999 252 V HN 0.274 nan 8.190 nan 0.000 0.423 253 D N 2.669 122.915 120.400 -0.256 0.000 2.472 253 D HA -0.029 4.611 4.640 0.000 0.000 0.237 253 D C 0.556 176.750 176.300 -0.177 0.000 1.141 253 D CA 0.238 54.076 54.000 -0.269 0.000 0.875 253 D CB 0.896 41.571 40.800 -0.208 0.000 1.192 253 D HN 0.515 nan 8.370 nan 0.000 0.450 254 Y N 2.391 122.651 120.300 -0.067 0.000 2.241 254 Y HA -0.231 4.319 4.550 0.000 0.000 0.286 254 Y C 2.406 178.288 175.900 -0.030 0.000 1.166 254 Y CA 1.258 59.338 58.100 -0.032 0.000 1.203 254 Y CB -0.887 37.561 38.460 -0.020 0.000 0.977 254 Y HN 0.569 nan 8.280 nan 0.000 0.529 255 A N 0.263 123.138 122.820 0.092 0.000 1.933 255 A HA -0.207 4.113 4.320 0.000 0.000 0.218 255 A C 2.158 179.745 177.584 0.005 0.000 1.175 255 A CA 1.852 53.910 52.037 0.036 0.000 0.628 255 A CB -0.601 18.395 19.000 -0.007 0.000 0.814 255 A HN 0.439 nan 8.150 nan 0.000 0.444 256 N N 0.028 118.683 118.700 -0.076 0.000 2.270 256 N HA -0.037 4.703 4.740 0.000 0.000 0.181 256 N C 1.625 177.190 175.510 0.091 0.000 1.016 256 N CA 1.207 54.171 53.050 -0.144 0.000 0.870 256 N CB -0.355 37.744 38.487 -0.647 0.000 0.979 256 N HN 0.565 nan 8.380 nan 0.000 0.431 257 I N 1.048 121.686 120.570 0.113 0.000 2.315 257 I HA -0.196 3.974 4.170 0.000 0.000 0.248 257 I C 2.307 178.508 176.117 0.140 0.000 1.117 257 I CA 0.892 62.302 61.300 0.183 0.000 1.404 257 I CB -0.084 38.041 38.000 0.207 0.000 1.071 257 I HN 0.073 nan 8.210 nan 0.000 0.419 258 R N 0.544 121.109 120.500 0.109 0.000 2.075 258 R HA -0.118 4.222 4.340 0.000 0.000 0.232 258 R C 2.081 178.423 176.300 0.070 0.000 1.126 258 R CA 1.257 57.401 56.100 0.075 0.000 0.963 258 R CB -0.377 29.956 30.300 0.056 0.000 0.858 258 R HN 0.393 nan 8.270 nan 0.000 0.435 259 N N 0.972 119.722 118.700 0.084 0.000 2.120 259 N HA -0.129 4.611 4.740 0.000 0.000 0.188 259 N C 1.664 177.230 175.510 0.093 0.000 1.024 259 N CA 1.568 54.668 53.050 0.084 0.000 0.852 259 N CB -0.359 38.188 38.487 0.100 0.000 1.003 259 N HN 0.203 nan 8.380 nan 0.000 0.424 260 A N 0.842 123.748 122.820 0.142 0.000 1.930 260 A HA -0.130 4.190 4.320 0.000 0.000 0.217 260 A C 2.204 179.802 177.584 0.023 0.000 1.175 260 A CA 1.602 53.689 52.037 0.083 0.000 0.627 260 A CB -0.378 18.693 19.000 0.119 0.000 0.815 260 A HN 0.183 nan 8.150 nan 0.000 0.443 261 K N 0.198 120.623 120.400 0.043 0.000 2.026 261 K HA -0.066 4.254 4.320 0.000 0.000 0.208 261 K C 2.090 178.690 176.600 0.001 0.000 1.048 261 K CA 1.618 57.917 56.287 0.020 0.000 0.929 261 K CB -0.331 32.194 32.500 0.041 0.000 0.713 261 K HN 0.453 nan 8.250 nan 0.000 0.439 262 R N -0.180 120.327 120.500 0.012 0.000 2.105 262 R HA -0.054 4.286 4.340 0.000 0.000 0.239 262 R C 2.266 178.555 176.300 -0.018 0.000 1.135 262 R CA 1.640 57.741 56.100 0.002 0.000 0.967 262 R CB -0.323 29.985 30.300 0.012 0.000 0.861 262 R HN 0.205 nan 8.270 nan 0.000 0.442 263 L N 0.090 121.300 121.223 -0.022 0.000 2.209 263 L HA -0.045 4.295 4.340 0.000 0.000 0.207 263 L C 1.988 178.805 176.870 -0.088 0.000 1.094 263 L CA 0.762 55.575 54.840 -0.045 0.000 0.790 263 L CB -0.098 41.942 42.059 -0.033 0.000 0.932 263 L HN -0.006 nan 8.230 nan 0.000 0.447 264 K N 0.209 120.547 120.400 -0.104 0.000 2.314 264 K HA 0.165 4.485 4.320 0.000 0.000 0.198 264 K C 1.346 177.824 176.600 -0.204 0.000 1.045 264 K CA 0.801 56.986 56.287 -0.171 0.000 0.988 264 K CB -0.137 32.256 32.500 -0.179 0.000 0.783 264 K HN 0.294 nan 8.250 nan 0.000 0.484 265 G N 2.866 111.581 108.800 -0.142 0.000 2.596 265 G HA2 -0.382 3.578 3.960 0.000 0.000 0.304 265 G HA3 -0.382 3.578 3.960 0.000 0.000 0.304 265 G C 0.205 174.955 174.900 -0.251 0.000 1.189 265 G CA 0.811 45.822 45.100 -0.148 0.000 0.986 265 G HN 0.424 nan 8.290 nan 0.000 0.548 266 D N 0.666 120.824 120.400 -0.402 0.000 2.352 266 D HA 0.248 4.888 4.640 0.000 0.000 0.236 266 D C 1.403 177.059 176.300 -1.075 0.000 1.148 266 D CA 0.570 54.011 54.000 -0.931 0.000 0.844 266 D CB 0.327 40.746 40.800 -0.635 0.000 0.933 266 D HN 0.344 nan 8.370 nan 0.000 0.507 267 K N -0.327 119.655 120.400 -0.697 0.000 2.373 267 K HA 0.187 4.507 4.320 0.000 0.000 0.200 267 K C 0.130 176.539 176.600 -0.319 0.000 1.054 267 K CA -0.491 55.360 56.287 -0.726 0.000 1.065 267 K CB 0.760 32.788 32.500 -0.786 0.000 0.886 267 K HN 0.183 nan 8.250 nan 0.000 0.546 268 L N 1.656 122.761 121.223 -0.196 0.000 2.281 268 L HA 0.193 4.533 4.340 0.000 0.000 0.285 268 L C -0.799 176.153 176.870 0.137 0.000 1.074 268 L CA -0.154 54.663 54.840 -0.039 0.000 0.817 268 L CB 0.541 42.588 42.059 -0.021 0.000 1.168 268 L HN 0.060 nan 8.230 nan 0.000 0.434 269 C N 5.110 124.500 119.300 0.150 0.000 2.411 269 C HA 0.426 4.886 4.460 0.000 0.000 0.330 269 C C 0.136 175.220 174.990 0.157 0.000 1.224 269 C CA -1.450 57.702 59.018 0.223 0.000 1.770 269 C CB 1.198 29.125 27.740 0.310 0.000 2.297 269 C HN 0.750 nan 8.230 nan 0.000 0.507 270 L N 4.516 125.807 121.223 0.113 0.000 2.360 270 L HA 0.638 4.978 4.340 0.000 0.000 0.276 270 L C -0.300 176.617 176.870 0.079 0.000 1.121 270 L CA 0.279 55.154 54.840 0.060 0.000 0.845 270 L CB 0.622 42.664 42.059 -0.028 0.000 1.143 270 L HN 0.765 nan 8.230 nan 0.000 0.452 271 V N 1.260 121.226 119.914 0.088 0.000 3.007 271 V HA 0.527 4.647 4.120 0.000 0.000 0.311 271 V C 0.454 176.584 176.094 0.059 0.000 1.120 271 V CA 0.062 62.422 62.300 0.100 0.000 0.980 271 V CB 1.523 33.442 31.823 0.160 0.000 1.033 271 V HN 0.820 nan 8.190 nan 0.000 0.429 272 T N -2.499 112.085 114.554 0.049 0.000 3.033 272 T HA 0.112 4.462 4.350 0.000 0.000 0.248 272 T C 0.940 175.634 174.700 -0.009 0.000 1.040 272 T CA 1.189 63.295 62.100 0.010 0.000 1.133 272 T CB -0.390 68.484 68.868 0.009 0.000 0.895 272 T HN 1.366 nan 8.240 nan 0.000 0.465 273 D N 1.580 122.005 120.400 0.042 0.000 2.882 273 D HA -0.162 4.478 4.640 0.000 0.000 0.229 273 D C 0.325 176.628 176.300 0.004 0.000 1.167 273 D CA 0.616 54.647 54.000 0.051 0.000 0.759 273 D CB -1.432 39.401 40.800 0.054 0.000 1.088 273 D HN 0.926 nan 8.370 nan 0.000 0.425 274 A N -0.726 122.094 122.820 0.001 0.000 2.346 274 A HA 0.595 4.915 4.320 0.000 0.000 0.255 274 A C 1.057 178.646 177.584 0.008 0.000 1.113 274 A CA 0.687 52.721 52.037 -0.004 0.000 0.798 274 A CB 0.445 19.440 19.000 -0.009 0.000 1.073 274 A HN 0.640 nan 8.150 nan 0.000 0.502 275 T N -4.050 110.509 114.554 0.009 0.000 2.831 275 T HA 0.620 4.970 4.350 0.000 0.000 0.287 275 T C 1.202 175.905 174.700 0.005 0.000 1.070 275 T CA 0.023 62.131 62.100 0.013 0.000 1.010 275 T CB 0.943 69.825 68.868 0.024 0.000 1.264 275 T HN 1.715 nan 8.240 nan 0.000 0.532 276 A N 1.494 124.319 122.820 0.007 0.000 1.935 276 A HA -0.123 4.197 4.320 0.000 0.000 0.224 276 A C 0.228 177.813 177.584 0.001 0.000 1.324 276 A CA 2.425 54.464 52.037 0.004 0.000 0.686 276 A CB -2.328 16.676 19.000 0.008 0.000 0.837 276 A HN 0.843 nan 8.150 nan 0.000 0.481 277 P HA -0.005 nan 4.420 nan 0.000 0.223 277 P C 0.924 178.227 177.300 0.005 0.000 1.144 277 P CA 1.272 64.376 63.100 0.008 0.000 0.783 277 P CB -0.506 31.202 31.700 0.013 0.000 0.771 308 G N 1.132 109.998 108.800 0.111 0.000 2.753 308 G HA2 0.633 4.593 3.960 0.000 0.000 0.285 308 G HA3 0.633 4.593 3.960 0.000 0.000 0.285 308 G C -0.777 174.258 174.900 0.224 0.000 1.344 308 G CA 0.007 45.213 45.100 0.177 0.000 1.050 308 G HN 0.589 nan 8.290 nan 0.000 0.532 309 S N -1.702 114.068 115.700 0.116 0.000 2.578 309 S HA 0.494 4.964 4.470 0.000 0.000 0.283 309 S C 0.860 175.481 174.600 0.035 0.000 1.195 309 S CA 0.185 58.414 58.200 0.048 0.000 1.050 309 S CB 1.384 64.476 63.200 -0.179 0.000 1.012 309 S HN 1.186 nan 8.310 nan 0.000 0.511 310 S N 4.299 120.021 115.700 0.037 0.000 2.900 310 S HA 0.270 4.740 4.470 0.000 0.000 0.253 310 S C 0.066 174.676 174.600 0.016 0.000 1.029 310 S CA -0.544 57.671 58.200 0.024 0.000 1.096 310 S CB -0.022 63.196 63.200 0.030 0.000 1.067 310 S HN 0.638 nan 8.310 nan 0.000 0.610 311 L N 4.345 125.574 121.223 0.010 0.000 2.416 311 L HA 0.458 4.798 4.340 0.000 0.000 0.272 311 L C 0.166 177.038 176.870 0.003 0.000 1.161 311 L CA 0.900 55.744 54.840 0.007 0.000 0.845 311 L CB 0.962 43.021 42.059 0.000 0.000 1.119 311 L HN 0.571 nan 8.230 nan 0.000 0.464 312 T N 2.035 116.594 114.554 0.008 0.000 2.952 312 T HA 0.329 4.679 4.350 0.000 0.000 0.286 312 T C 1.313 176.020 174.700 0.012 0.000 1.024 312 T CA -0.915 61.196 62.100 0.018 0.000 1.029 312 T CB 1.369 70.258 68.868 0.034 0.000 1.094 312 T HN 0.542 nan 8.240 nan 0.000 0.515 313 M N 0.711 120.337 119.600 0.044 0.000 2.213 313 M HA 0.026 4.506 4.480 0.000 0.000 0.263 313 M C 2.148 178.373 176.300 -0.125 0.000 1.062 313 M CA 1.337 56.620 55.300 -0.028 0.000 1.105 313 M CB -1.321 31.325 32.600 0.077 0.000 1.385 313 M HN 0.696 nan 8.290 nan 0.000 0.417 314 I N -0.452 120.161 120.570 0.071 0.000 2.179 314 I HA -0.261 3.909 4.170 0.000 0.000 0.242 314 I C 2.151 178.196 176.117 -0.120 0.000 1.088 314 I CA 1.305 62.632 61.300 0.045 0.000 1.357 314 I CB -0.804 37.276 38.000 0.134 0.000 1.051 314 I HN 0.302 nan 8.210 nan 0.000 0.409 315 E N 1.461 121.621 120.200 -0.066 0.000 2.058 315 E HA -0.174 4.176 4.350 0.000 0.000 0.194 315 E C 2.401 178.919 176.600 -0.137 0.000 0.997 315 E CA 1.351 57.700 56.400 -0.086 0.000 0.801 315 E CB -0.398 29.289 29.700 -0.020 0.000 0.746 315 E HN 0.640 nan 8.360 nan 0.000 0.450 316 G N 0.871 109.597 108.800 -0.124 0.000 2.418 316 G HA2 -0.249 3.711 3.960 0.000 0.000 0.217 316 G HA3 -0.249 3.711 3.960 0.000 0.000 0.217 316 G C 1.747 176.516 174.900 -0.219 0.000 1.158 316 G CA 0.847 45.875 45.100 -0.120 0.000 0.771 316 G HN 0.125 nan 8.290 nan 0.000 0.545 317 V N 0.787 120.496 119.914 -0.342 0.000 2.287 317 V HA -0.203 3.917 4.120 0.000 0.000 0.248 317 V C 2.799 178.562 176.094 -0.552 0.000 1.053 317 V CA 2.260 64.303 62.300 -0.428 0.000 1.027 317 V CB -0.512 30.988 31.823 -0.538 0.000 0.646 317 V HN 0.423 nan 8.190 nan 0.000 0.447 318 R N 0.208 120.242 120.500 -0.776 0.000 2.073 318 R HA -0.186 4.154 4.340 0.000 0.000 0.234 318 R C 2.230 178.151 176.300 -0.631 0.000 1.134 318 R CA 1.996 57.381 56.100 -1.191 0.000 0.952 318 R CB -0.328 29.360 30.300 -1.020 0.000 0.850 318 R HN 0.535 nan 8.270 nan 0.000 0.433 319 N N 0.967 119.461 118.700 -0.343 0.000 2.069 319 N HA -0.175 4.565 4.740 0.000 0.000 0.191 319 N C 1.923 177.283 175.510 -0.250 0.000 1.031 319 N CA 1.321 54.273 53.050 -0.163 0.000 0.852 319 N CB -0.386 38.158 38.487 0.095 0.000 1.018 319 N HN 0.251 nan 8.380 nan 0.000 0.423 320 L N 0.261 121.365 121.223 -0.198 0.000 2.042 320 L HA -0.135 4.205 4.340 0.000 0.000 0.210 320 L C 2.208 178.962 176.870 -0.193 0.000 1.076 320 L CA 0.815 55.562 54.840 -0.155 0.000 0.749 320 L CB -0.421 41.575 42.059 -0.104 0.000 0.893 320 L HN -0.001 nan 8.230 nan 0.000 0.432 321 V N -0.345 119.425 119.914 -0.240 0.000 2.270 321 V HA -0.257 3.863 4.120 0.000 0.000 0.245 321 V C 2.456 178.419 176.094 -0.217 0.000 1.043 321 V CA 1.955 64.151 62.300 -0.174 0.000 1.014 321 V CB -0.364 31.392 31.823 -0.113 0.000 0.645 321 V HN 0.412 nan 8.190 nan 0.000 0.447 322 E N -0.313 119.669 120.200 -0.362 0.000 2.047 322 E HA -0.193 4.157 4.350 0.000 0.000 0.191 322 E C 2.050 178.283 176.600 -0.612 0.000 0.987 322 E CA 1.566 57.664 56.400 -0.502 0.000 0.799 322 E CB -0.078 29.191 29.700 -0.719 0.000 0.752 322 E HN 0.730 nan 8.360 nan 0.000 0.449 323 H N -2.286 116.558 119.070 -0.377 0.000 2.705 323 H HA 0.269 4.825 4.556 0.000 0.000 0.269 323 H C 0.880 175.943 175.328 -0.442 0.000 0.998 323 H CA 0.354 56.087 56.048 -0.523 0.000 1.193 323 H CB 0.376 29.463 29.762 -1.126 0.000 1.485 323 H HN 0.238 nan 8.280 nan 0.000 0.521 324 C N 0.172 119.336 119.300 -0.228 0.000 3.183 324 C HA 0.359 4.819 4.460 0.000 0.000 0.285 324 C C 1.711 176.668 174.990 -0.054 0.000 1.313 324 C CA 0.325 59.281 59.018 -0.103 0.000 1.711 324 C CB -0.394 27.314 27.740 -0.053 0.000 2.135 324 C HN 0.756 nan 8.230 nan 0.000 0.651 325 G N 1.985 110.742 108.800 -0.071 0.000 2.249 325 G HA2 -0.265 3.695 3.960 0.000 0.000 0.273 325 G HA3 -0.265 3.695 3.960 0.000 0.000 0.273 325 G C -0.181 174.706 174.900 -0.022 0.000 1.036 325 G CA 0.174 45.251 45.100 -0.039 0.000 0.824 325 G HN 0.625 nan 8.290 nan 0.000 0.504 326 I N 0.713 121.266 120.570 -0.029 0.000 2.377 326 I HA 0.580 4.750 4.170 0.000 0.000 0.293 326 I C 1.005 177.119 176.117 -0.006 0.000 0.987 326 I CA -0.717 60.578 61.300 -0.008 0.000 1.185 326 I CB 1.715 39.711 38.000 -0.006 0.000 1.341 326 I HN 0.286 nan 8.210 nan 0.000 0.455 327 A N 4.965 127.794 122.820 0.014 0.000 2.483 327 A HA 0.062 4.382 4.320 0.000 0.000 0.238 327 A C 0.991 178.590 177.584 0.025 0.000 1.070 327 A CA -0.237 51.816 52.037 0.027 0.000 0.770 327 A CB 0.275 19.302 19.000 0.045 0.000 1.008 327 A HN 0.819 nan 8.150 nan 0.000 0.497 328 L N 1.470 122.727 121.223 0.057 0.000 2.013 328 L HA -0.194 4.146 4.340 0.000 0.000 0.212 328 L C 2.158 179.015 176.870 -0.022 0.000 1.073 328 L CA 3.016 57.907 54.840 0.086 0.000 0.753 328 L CB -0.815 41.350 42.059 0.177 0.000 0.890 328 L HN 0.904 nan 8.230 nan 0.000 0.432 329 D N -1.203 119.174 120.400 -0.038 0.000 2.144 329 D HA -0.279 4.361 4.640 0.000 0.000 0.199 329 D C 1.922 178.028 176.300 -0.324 0.000 0.984 329 D CA 1.534 55.230 54.000 -0.508 0.000 0.834 329 D CB -0.373 40.270 40.800 -0.262 0.000 0.955 329 D HN 0.545 nan 8.370 nan 0.000 0.465 330 E N 0.620 120.766 120.200 -0.090 0.000 2.112 330 E HA -0.058 4.292 4.350 0.000 0.000 0.190 330 E C 2.159 178.727 176.600 -0.053 0.000 0.979 330 E CA 0.601 56.990 56.400 -0.018 0.000 0.814 330 E CB -0.220 29.516 29.700 0.060 0.000 0.762 330 E HN 0.131 nan 8.360 nan 0.000 0.460 331 V N 0.654 120.530 119.914 -0.063 0.000 2.287 331 V HA -0.251 3.869 4.120 0.000 0.000 0.248 331 V C 2.250 178.267 176.094 -0.128 0.000 1.053 331 V CA 1.439 63.691 62.300 -0.080 0.000 1.027 331 V CB -0.518 31.252 31.823 -0.090 0.000 0.646 331 V HN 0.294 nan 8.190 nan 0.000 0.447 332 L N -0.221 120.915 121.223 -0.146 0.000 2.042 332 L HA -0.160 4.180 4.340 0.000 0.000 0.210 332 L C 2.567 179.407 176.870 -0.051 0.000 1.076 332 L CA 1.858 56.646 54.840 -0.086 0.000 0.749 332 L CB -1.122 40.834 42.059 -0.172 0.000 0.893 332 L HN 0.279 nan 8.230 nan 0.000 0.432 333 R N -1.384 119.028 120.500 -0.147 0.000 2.096 333 R HA -0.147 4.193 4.340 0.000 0.000 0.235 333 R C 2.192 178.168 176.300 -0.539 0.000 1.127 333 R CA 1.412 57.237 56.100 -0.458 0.000 0.968 333 R CB -0.363 29.406 30.300 -0.885 0.000 0.861 333 R HN 0.325 nan 8.270 nan 0.000 0.440 334 M N -0.376 119.069 119.600 -0.260 0.000 2.435 334 M HA -0.111 4.369 4.480 0.000 0.000 0.262 334 M C 1.770 178.076 176.300 0.010 0.000 1.065 334 M CA 1.360 56.685 55.300 0.041 0.000 1.076 334 M CB 0.131 32.779 32.600 0.079 0.000 1.403 334 M HN 0.207 nan 8.290 nan 0.000 0.454 335 A N -1.032 121.739 122.820 -0.082 0.000 2.390 335 A HA 0.152 4.472 4.320 0.000 0.000 0.232 335 A C 1.578 179.189 177.584 0.045 0.000 1.233 335 A CA 0.748 52.730 52.037 -0.091 0.000 0.907 335 A CB -0.154 18.607 19.000 -0.398 0.000 0.967 335 A HN 0.484 nan 8.150 nan 0.000 0.512 336 T N -3.942 110.635 114.554 0.038 0.000 3.422 336 T HA 0.117 4.467 4.350 0.000 0.000 0.179 336 T C 1.498 176.211 174.700 0.022 0.000 0.946 336 T CA 0.610 62.759 62.100 0.081 0.000 1.025 336 T CB -0.837 68.109 68.868 0.129 0.000 1.298 336 T HN 0.152 nan 8.240 nan 0.000 0.312 337 L N 0.976 122.157 121.223 -0.069 0.000 1.990 337 L HA 0.002 4.342 4.340 0.000 0.000 0.213 337 L C 2.467 179.404 176.870 0.113 0.000 1.072 337 L CA 2.075 56.877 54.840 -0.063 0.000 0.755 337 L CB -1.260 40.668 42.059 -0.218 0.000 0.889 337 L HN 0.431 nan 8.230 nan 0.000 0.432 338 Y N 0.424 120.778 120.300 0.091 0.000 2.114 338 Y HA -0.068 4.482 4.550 0.000 0.000 0.284 338 Y C -0.134 175.827 175.900 0.101 0.000 1.143 338 Y CA 0.848 59.044 58.100 0.160 0.000 1.135 338 Y CB -2.840 35.737 38.460 0.196 0.000 0.980 338 Y HN 0.321 nan 8.280 nan 0.000 0.499 339 P HA -0.128 nan 4.420 nan 0.000 0.217 339 P C 1.385 178.702 177.300 0.028 0.000 1.150 339 P CA 2.147 65.331 63.100 0.140 0.000 0.832 339 P CB -0.074 31.704 31.700 0.130 0.000 0.787 340 A N 0.881 123.726 122.820 0.043 0.000 1.902 340 A HA -0.181 4.139 4.320 0.000 0.000 0.217 340 A C 2.414 179.979 177.584 -0.032 0.000 1.181 340 A CA 1.404 53.444 52.037 0.005 0.000 0.623 340 A CB -1.072 17.942 19.000 0.024 0.000 0.818 340 A HN 0.099 nan 8.150 nan 0.000 0.443 341 R N -0.670 119.822 120.500 -0.015 0.000 2.090 341 R HA 0.021 4.361 4.340 0.000 0.000 0.228 341 R C 2.454 178.576 176.300 -0.297 0.000 1.110 341 R CA 0.987 57.048 56.100 -0.065 0.000 0.973 341 R CB -0.478 29.868 30.300 0.077 0.000 0.869 341 R HN 0.498 nan 8.270 nan 0.000 0.440 342 A N 2.111 124.623 122.820 -0.514 0.000 1.940 342 A HA -0.142 4.178 4.320 0.000 0.000 0.219 342 A C 2.049 179.438 177.584 -0.325 0.000 1.176 342 A CA 1.494 53.096 52.037 -0.725 0.000 0.631 342 A CB -0.514 18.274 19.000 -0.354 0.000 0.814 342 A HN 0.479 nan 8.150 nan 0.000 0.446 343 I N -5.146 115.289 120.570 -0.226 0.000 3.976 343 I HA 0.512 4.682 4.170 0.000 0.000 0.337 343 I C 1.028 177.071 176.117 -0.123 0.000 1.359 343 I CA 0.398 61.587 61.300 -0.186 0.000 1.098 343 I CB -0.160 37.723 38.000 -0.196 0.000 1.027 343 I HN 0.335 nan 8.210 nan 0.000 0.394 344 G N 2.563 111.300 108.800 -0.105 0.000 2.198 344 G HA2 -0.246 3.714 3.960 0.000 0.000 0.257 344 G HA3 -0.246 3.714 3.960 0.000 0.000 0.257 344 G C 0.520 175.394 174.900 -0.044 0.000 1.042 344 G CA 0.399 45.461 45.100 -0.062 0.000 0.791 344 G HN 0.892 nan 8.290 nan 0.000 0.502 345 V N -2.101 117.788 119.914 -0.041 0.000 3.276 345 V HA 0.410 4.530 4.120 0.000 0.000 0.319 345 V C 1.857 177.945 176.094 -0.010 0.000 1.427 345 V CA 1.044 63.329 62.300 -0.026 0.000 1.102 345 V CB 0.739 32.544 31.823 -0.029 0.000 1.020 345 V HN 0.483 nan 8.190 nan 0.000 0.456 346 E N 2.155 122.353 120.200 -0.004 0.000 2.331 346 E HA -0.309 4.041 4.350 0.000 0.000 0.199 346 E C 1.729 178.337 176.600 0.014 0.000 1.008 346 E CA 1.679 58.087 56.400 0.013 0.000 0.843 346 E CB -0.158 29.560 29.700 0.030 0.000 0.761 346 E HN 0.769 nan 8.360 nan 0.000 0.507 347 K N 1.471 121.875 120.400 0.006 0.000 2.439 347 K HA -0.104 4.216 4.320 0.000 0.000 0.197 347 K C 2.096 178.697 176.600 0.002 0.000 1.041 347 K CA 1.243 57.533 56.287 0.005 0.000 0.970 347 K CB 0.088 32.588 32.500 0.000 0.000 0.773 347 K HN 0.271 nan 8.250 nan 0.000 0.479 348 R N -1.648 118.853 120.500 0.001 0.000 2.582 348 R HA 0.170 4.510 4.340 0.000 0.000 0.285 348 R C 1.096 177.398 176.300 0.003 0.000 0.940 348 R CA -0.120 55.980 56.100 0.000 0.000 1.072 348 R CB 0.239 30.538 30.300 -0.002 0.000 1.527 348 R HN 0.095 nan 8.270 nan 0.000 0.538 349 L N -0.321 120.906 121.223 0.007 0.000 2.854 349 L HA 0.412 4.752 4.340 0.000 0.000 0.249 349 L C 1.955 178.834 176.870 0.015 0.000 1.091 349 L CA 0.573 55.420 54.840 0.013 0.000 0.935 349 L CB 0.684 42.753 42.059 0.018 0.000 1.367 349 L HN 0.332 nan 8.230 nan 0.000 0.524 350 G N 0.546 109.352 108.800 0.011 0.000 2.498 350 G HA2 -0.103 3.857 3.960 0.000 0.000 0.219 350 G HA3 -0.103 3.857 3.960 0.000 0.000 0.219 350 G C 0.733 175.612 174.900 -0.035 0.000 1.119 350 G CA 1.399 46.499 45.100 0.001 0.000 0.766 350 G HN 0.390 nan 8.290 nan 0.000 0.552 351 T N -3.135 111.400 114.554 -0.032 0.000 2.812 351 T HA 0.618 4.968 4.350 0.000 0.000 0.294 351 T C -0.680 173.989 174.700 -0.052 0.000 1.159 351 T CA -0.940 61.117 62.100 -0.072 0.000 1.008 351 T CB 1.718 70.563 68.868 -0.037 0.000 1.289 351 T HN -0.114 nan 8.240 nan 0.000 0.514 352 L N 1.708 122.881 121.223 -0.083 0.000 2.314 352 L HA 0.701 5.041 4.340 0.000 0.000 0.275 352 L C 0.165 177.005 176.870 -0.051 0.000 1.068 352 L CA -0.582 54.222 54.840 -0.060 0.000 0.894 352 L CB -0.026 41.990 42.059 -0.072 0.000 1.275 352 L HN 1.024 nan 8.230 nan 0.000 0.432 353 A N 2.175 124.976 122.820 -0.033 0.000 2.594 353 A HA 0.847 5.167 4.320 0.000 0.000 0.291 353 A C -0.414 177.154 177.584 -0.026 0.000 1.105 353 A CA -0.534 51.486 52.037 -0.029 0.000 0.694 353 A CB 1.335 20.323 19.000 -0.021 0.000 1.291 353 A HN 0.568 nan 8.150 nan 0.000 0.410 354 A N -0.346 122.459 122.820 -0.026 0.000 2.548 354 A HA 0.480 4.800 4.320 0.000 0.000 0.247 354 A C 1.595 179.165 177.584 -0.023 0.000 1.067 354 A CA 1.283 53.304 52.037 -0.026 0.000 0.757 354 A CB -0.855 18.131 19.000 -0.023 0.000 0.996 354 A HN 2.836 nan 8.150 nan 0.000 0.504 355 G N 1.823 110.609 108.800 -0.025 0.000 2.241 355 G HA2 -0.204 3.756 3.960 0.000 0.000 0.244 355 G HA3 -0.204 3.756 3.960 0.000 0.000 0.244 355 G C 0.384 175.273 174.900 -0.018 0.000 0.998 355 G CA 0.430 45.518 45.100 -0.021 0.000 0.621 355 G HN 0.758 nan 8.290 nan 0.000 0.519 356 K N 0.997 121.386 120.400 -0.018 0.000 2.202 356 K HA 0.554 4.874 4.320 0.000 0.000 0.264 356 K C 0.966 177.558 176.600 -0.014 0.000 1.010 356 K CA -0.541 55.739 56.287 -0.013 0.000 0.940 356 K CB 1.461 33.954 32.500 -0.011 0.000 0.983 356 K HN 0.189 nan 8.250 nan 0.000 0.475 357 V N 1.710 121.620 119.914 -0.007 0.000 2.694 357 V HA -0.066 4.054 4.120 0.000 0.000 0.306 357 V C 0.888 176.981 176.094 -0.003 0.000 1.054 357 V CA -0.005 62.293 62.300 -0.003 0.000 1.161 357 V CB 0.599 32.426 31.823 0.006 0.000 0.916 357 V HN 0.805 nan 8.190 nan 0.000 0.490 358 A N 4.672 127.490 122.820 -0.004 0.000 3.063 358 A HA 0.330 4.650 4.320 0.000 0.000 0.263 358 A C 0.269 177.865 177.584 0.020 0.000 1.736 358 A CA -0.243 51.793 52.037 -0.001 0.000 1.408 358 A CB -1.070 17.921 19.000 -0.016 0.000 1.108 358 A HN 0.808 nan 8.150 nan 0.000 0.621 359 N N 0.799 119.511 118.700 0.020 0.000 2.511 359 N HA 0.638 5.378 4.740 0.000 0.000 0.249 359 N C -1.016 174.504 175.510 0.018 0.000 0.971 359 N CA -0.096 52.968 53.050 0.025 0.000 0.938 359 N CB 1.238 39.743 38.487 0.031 0.000 1.131 359 N HN 0.346 nan 8.380 nan 0.000 0.505 360 L N -0.028 121.203 121.223 0.013 0.000 2.303 360 L HA 0.766 5.106 4.340 0.000 0.000 0.256 360 L C 0.334 177.184 176.870 -0.032 0.000 1.034 360 L CA -0.734 54.109 54.840 0.004 0.000 0.832 360 L CB 2.010 44.087 42.059 0.029 0.000 1.403 360 L HN 0.252 nan 8.230 nan 0.000 0.419 361 T N -0.276 114.247 114.554 -0.052 0.000 2.923 361 T HA 0.901 5.251 4.350 0.000 0.000 0.311 361 T C -1.845 172.866 174.700 0.019 0.000 1.183 361 T CA -0.187 61.864 62.100 -0.081 0.000 1.020 361 T CB 1.582 70.258 68.868 -0.320 0.000 1.165 361 T HN 0.932 nan 8.240 nan 0.000 0.482 362 A N 3.040 125.889 122.820 0.049 0.000 2.435 362 A HA 0.958 5.278 4.320 0.000 0.000 0.304 362 A C -1.354 176.302 177.584 0.120 0.000 1.064 362 A CA -0.792 51.247 52.037 0.003 0.000 0.727 362 A CB 0.899 19.876 19.000 -0.038 0.000 1.284 362 A HN 1.032 nan 8.150 nan 0.000 0.415 363 F N -0.745 119.227 119.950 0.037 0.000 2.631 363 F HA 0.741 5.268 4.527 0.000 0.000 0.308 363 F C 0.294 176.081 175.800 -0.021 0.000 1.097 363 F CA -0.459 57.562 58.000 0.035 0.000 0.952 363 F CB 0.844 39.912 39.000 0.114 0.000 1.307 363 F HN 0.667 nan 8.300 nan 0.000 0.450 364 T N -1.648 112.974 114.554 0.112 0.000 2.726 364 T HA 0.322 4.672 4.350 0.000 0.000 0.294 364 T C -2.114 172.546 174.700 -0.067 0.000 1.013 364 T CA -1.334 60.757 62.100 -0.015 0.000 0.996 364 T CB 0.863 69.735 68.868 0.007 0.000 1.016 364 T HN 0.497 nan 8.240 nan 0.000 0.529 365 P HA -0.018 nan 4.420 nan 0.000 0.222 365 P C 0.919 177.962 177.300 -0.429 0.000 1.147 365 P CA 0.860 63.791 63.100 -0.281 0.000 0.790 365 P CB -0.044 31.546 31.700 -0.184 0.000 0.780 366 D N -1.439 118.834 120.400 -0.212 0.000 2.358 366 D HA -0.026 4.615 4.640 0.000 0.000 0.224 366 D C -0.261 176.106 176.300 0.113 0.000 1.123 366 D CA -0.570 53.392 54.000 -0.064 0.000 0.833 366 D CB -0.774 40.047 40.800 0.035 0.000 0.946 366 D HN 0.110 nan 8.370 nan 0.000 0.505 367 F N 0.017 120.062 119.950 0.159 0.000 3.030 367 F HA -0.198 4.329 4.527 0.000 0.000 0.309 367 F C -0.088 175.782 175.800 0.116 0.000 0.941 367 F CA 0.161 58.236 58.000 0.125 0.000 1.082 367 F CB -1.855 37.132 39.000 -0.021 0.000 1.113 367 F HN -0.019 nan 8.300 nan 0.000 0.716 368 K N 1.384 121.932 120.400 0.247 0.000 2.307 368 K HA 0.489 4.809 4.320 0.000 0.000 0.263 368 K C 0.225 176.952 176.600 0.212 0.000 0.973 368 K CA -0.806 55.593 56.287 0.186 0.000 0.846 368 K CB 1.710 34.281 32.500 0.118 0.000 1.100 368 K HN 0.012 nan 8.250 nan 0.000 0.438 369 I N 3.514 124.196 120.570 0.186 0.000 2.741 369 I HA -0.097 4.073 4.170 0.000 0.000 0.288 369 I C 1.677 177.858 176.117 0.107 0.000 1.192 369 I CA 0.761 62.162 61.300 0.168 0.000 1.426 369 I CB -0.160 37.903 38.000 0.104 0.000 1.367 369 I HN 0.684 nan 8.210 nan 0.000 0.563 370 T N 3.407 118.016 114.554 0.092 0.000 3.018 370 T HA 0.245 4.595 4.350 0.000 0.000 0.246 370 T C 0.675 175.389 174.700 0.023 0.000 1.026 370 T CA 0.017 62.143 62.100 0.043 0.000 1.081 370 T CB 0.646 69.527 68.868 0.022 0.000 0.970 370 T HN 0.530 nan 8.240 nan 0.000 0.475 371 K N 0.273 120.688 120.400 0.025 0.000 2.556 371 K HA 0.647 4.967 4.320 0.000 0.000 0.274 371 K C -1.681 174.921 176.600 0.003 0.000 0.966 371 K CA -0.732 55.559 56.287 0.007 0.000 0.865 371 K CB 2.552 35.051 32.500 -0.002 0.000 1.444 371 K HN -0.037 nan 8.250 nan 0.000 0.433 372 T N 1.426 115.977 114.554 -0.004 0.000 2.993 372 T HA 0.539 4.889 4.350 0.000 0.000 0.312 372 T C -1.061 173.642 174.700 0.004 0.000 1.115 372 T CA -0.626 61.465 62.100 -0.015 0.000 1.027 372 T CB 1.028 69.882 68.868 -0.024 0.000 1.116 372 T HN 0.384 nan 8.240 nan 0.000 0.464 373 I N 2.170 122.749 120.570 0.015 0.000 2.582 373 I HA 0.640 4.810 4.170 0.000 0.000 0.292 373 I C -0.981 175.160 176.117 0.040 0.000 1.066 373 I CA -1.175 60.151 61.300 0.043 0.000 1.053 373 I CB 2.357 40.408 38.000 0.085 0.000 1.241 373 I HN 0.271 nan 8.210 nan 0.000 0.421 374 V N 5.431 125.373 119.914 0.047 0.000 2.483 374 V HA 0.361 4.481 4.120 0.000 0.000 0.297 374 V C 0.139 176.263 176.094 0.049 0.000 1.027 374 V CA -0.683 61.644 62.300 0.045 0.000 0.855 374 V CB 1.520 33.370 31.823 0.045 0.000 0.995 374 V HN 0.895 nan 8.190 nan 0.000 0.424 375 N N 3.927 122.652 118.700 0.041 0.000 2.708 375 N HA -0.237 4.503 4.740 0.000 0.000 0.249 375 N C 1.198 176.732 175.510 0.040 0.000 1.097 375 N CA 1.653 54.723 53.050 0.033 0.000 0.710 375 N CB -0.971 37.535 38.487 0.032 0.000 1.032 375 N HN 1.552 nan 8.380 nan 0.000 0.551 376 G N -1.402 107.432 108.800 0.057 0.000 2.241 376 G HA2 -0.307 3.653 3.960 0.000 0.000 0.244 376 G HA3 -0.307 3.653 3.960 0.000 0.000 0.244 376 G C -0.047 174.965 174.900 0.187 0.000 0.998 376 G CA 0.242 45.398 45.100 0.093 0.000 0.621 376 G HN 0.454 nan 8.290 nan 0.000 0.519 377 N N 1.228 119.999 118.700 0.118 0.000 2.455 377 N HA 0.361 5.101 4.740 0.000 0.000 0.280 377 N C -0.271 175.279 175.510 0.067 0.000 1.055 377 N CA -0.221 52.887 53.050 0.096 0.000 0.961 377 N CB 1.540 40.063 38.487 0.060 0.000 1.121 377 N HN 0.553 nan 8.380 nan 0.000 0.476 378 E N 1.802 122.018 120.200 0.027 0.000 2.104 378 E HA 0.038 4.388 4.350 0.000 0.000 0.278 378 E C 0.412 177.010 176.600 -0.004 0.000 1.127 378 E CA -0.163 56.234 56.400 -0.004 0.000 0.897 378 E CB 0.577 30.236 29.700 -0.068 0.000 1.043 378 E HN 0.299 nan 8.360 nan 0.000 0.410 379 V N 5.038 124.956 119.914 0.006 0.000 3.608 379 V HA 0.123 4.243 4.120 0.000 0.000 0.269 379 V C -0.239 175.855 176.094 -0.001 0.000 1.245 379 V CA 0.436 62.739 62.300 0.005 0.000 1.138 379 V CB 0.629 32.459 31.823 0.011 0.000 0.841 379 V HN 0.392 nan 8.190 nan 0.000 0.451 380 V N 0.005 119.916 119.914 -0.004 0.000 2.733 380 V HA 0.522 4.642 4.120 0.000 0.000 0.306 380 V C -0.685 175.405 176.094 -0.006 0.000 1.084 380 V CA -0.366 61.933 62.300 -0.003 0.000 0.905 380 V CB 2.098 33.921 31.823 0.001 0.000 1.010 380 V HN 0.265 nan 8.190 nan 0.000 0.424 381 T N 4.849 119.399 114.554 -0.006 0.000 2.965 381 T HA 0.683 5.033 4.350 0.000 0.000 0.306 381 T C -0.851 173.848 174.700 -0.002 0.000 0.991 381 T CA -0.622 61.472 62.100 -0.010 0.000 1.001 381 T CB 1.444 70.299 68.868 -0.021 0.000 0.984 381 T HN 0.594 nan 8.240 nan 0.000 0.446 382 Q N 0.000 119.803 119.800 0.004 0.000 2.315 382 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 382 Q CA 0.000 55.809 55.803 0.010 0.000 1.022 382 Q CB 0.000 28.750 28.738 0.020 0.000 1.108 382 Q HN 0.000 nan 8.270 nan 0.000 0.481