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 2el9_1_A DATA FIRST_RESID 3 DATA SEQUENCE KNIQAIRGMN DYLPGETAIW QRIEGTLKNV LGSYGYSEIR LPIVEQTPLF DATA SEQUENCE KRAIGEVTDV VEKEMYTFED RNGDSLTLRP EGTAGCVRAG IEHGLLYNQE DATA SEQUENCE QRLWYIGPMF RHERPQKGRY RQFHQLGCEV FGLQGPDIDA ELIMLTARWW DATA SEQUENCE RALGISEHVT LELNSIGSLE ARANYRDAXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXLGDYLDEE SREHFAGLCK LLESAGIAYT DATA SEQUENCE VNQRLVRGLD YYNRTVFEWV TNXXXXXXTV CAGGRYDGLV EQLGGRATPA DATA SEQUENCE VGFAMGLERL VLLVQAVNPE FKADPVVDIY LVASGADTQS AAMALAERLR DATA SEQUENCE DELPGVKLMT NHGGGNFKKQ FARADKWGAR VAVVLGESEV ANGTAVVKDL DATA SEQUENCE RSGEQTAVAQ DSVAAHLRTL LG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.599 176.600 -0.001 0.000 0.988 3 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 3 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 4 N N 0.391 119.091 118.700 -0.001 0.000 2.052 4 N HA -0.091 4.649 4.740 0.000 0.000 0.283 4 N C -0.646 174.863 175.510 -0.002 0.000 1.272 4 N CA 0.573 53.622 53.050 -0.002 0.000 0.810 4 N CB -0.075 38.411 38.487 -0.002 0.000 1.042 4 N HN 0.208 nan 8.380 nan 0.000 0.483 5 I N 1.690 122.258 120.570 -0.004 0.000 2.525 5 I HA 0.175 4.345 4.170 0.000 0.000 0.301 5 I C 0.469 176.583 176.117 -0.005 0.000 0.992 5 I CA -0.265 61.033 61.300 -0.003 0.000 1.162 5 I CB 1.564 39.560 38.000 -0.005 0.000 1.332 5 I HN 0.345 nan 8.210 nan 0.000 0.458 6 Q N 2.885 122.683 119.800 -0.003 0.000 2.301 6 Q HA 0.770 5.110 4.340 0.000 0.000 0.267 6 Q C -0.517 175.479 176.000 -0.006 0.000 1.035 6 Q CA -1.206 54.594 55.803 -0.005 0.000 0.856 6 Q CB 2.094 30.832 28.738 -0.001 0.000 1.337 6 Q HN 0.774 nan 8.270 nan 0.000 0.450 7 A N 2.075 124.886 122.820 -0.014 0.000 2.531 7 A HA 0.114 4.434 4.320 0.000 0.000 0.236 7 A C 0.192 177.775 177.584 -0.002 0.000 1.062 7 A CA -0.085 51.941 52.037 -0.017 0.000 0.760 7 A CB -0.116 18.861 19.000 -0.038 0.000 0.995 7 A HN 0.696 nan 8.150 nan 0.000 0.501 8 I N 1.171 121.745 120.570 0.006 0.000 2.872 8 I HA -0.018 4.152 4.170 0.000 0.000 0.291 8 I C 1.364 177.499 176.117 0.030 0.000 1.216 8 I CA 0.307 61.622 61.300 0.025 0.000 1.424 8 I CB 0.308 38.330 38.000 0.036 0.000 1.351 8 I HN 0.736 nan 8.210 nan 0.000 0.592 9 R N 3.549 124.074 120.500 0.041 0.000 2.522 9 R HA 0.182 4.522 4.340 0.000 0.000 0.284 9 R C 0.851 177.185 176.300 0.057 0.000 1.032 9 R CA 1.074 57.201 56.100 0.045 0.000 1.049 9 R CB 0.253 30.581 30.300 0.046 0.000 0.956 9 R HN 0.963 nan 8.270 nan 0.000 0.422 10 G N 3.387 112.235 108.800 0.081 0.000 2.132 10 G HA2 -0.263 3.697 3.960 0.000 0.000 0.234 10 G HA3 -0.263 3.697 3.960 0.000 0.000 0.234 10 G C -0.212 174.758 174.900 0.116 0.000 0.989 10 G CA 0.164 45.345 45.100 0.134 0.000 0.676 10 G HN 0.533 nan 8.290 nan 0.000 0.522 11 M N 0.462 120.086 119.600 0.041 0.000 2.165 11 M HA 0.360 4.840 4.480 0.000 0.000 0.283 11 M C -0.417 175.821 176.300 -0.103 0.000 0.978 11 M CA -0.535 54.756 55.300 -0.015 0.000 0.948 11 M CB 1.803 34.407 32.600 0.006 0.000 1.599 11 M HN 0.221 nan 8.290 nan 0.000 0.450 12 N N 0.980 119.544 118.700 -0.225 0.000 2.482 12 N HA 0.439 5.179 4.740 0.000 0.000 0.279 12 N C -1.398 173.805 175.510 -0.510 0.000 1.182 12 N CA -0.903 51.882 53.050 -0.442 0.000 0.969 12 N CB 1.164 39.184 38.487 -0.779 0.000 1.201 12 N HN 0.484 nan 8.380 nan 0.000 0.523 13 D N 1.280 121.369 120.400 -0.520 0.000 2.462 13 D HA 0.103 4.743 4.640 0.000 0.000 0.249 13 D C -0.797 175.234 176.300 -0.449 0.000 1.117 13 D CA -0.219 53.557 54.000 -0.374 0.000 0.900 13 D CB 0.340 41.023 40.800 -0.195 0.000 1.039 13 D HN 0.442 nan 8.370 nan 0.000 0.516 14 Y N 1.665 121.834 120.300 -0.218 0.000 2.674 14 Y HA 0.084 4.634 4.550 0.000 0.000 0.354 14 Y C 1.257 177.065 175.900 -0.154 0.000 1.089 14 Y CA -0.217 57.734 58.100 -0.249 0.000 1.444 14 Y CB 0.015 38.158 38.460 -0.528 0.000 1.187 14 Y HN 0.125 nan 8.280 nan 0.000 0.523 15 L N 5.744 126.959 121.223 -0.013 0.000 2.472 15 L HA 0.129 4.469 4.340 0.000 0.000 0.260 15 L C -1.090 175.808 176.870 0.046 0.000 1.209 15 L CA -1.841 53.005 54.840 0.010 0.000 0.817 15 L CB 0.091 42.155 42.059 0.008 0.000 1.106 15 L HN 0.336 nan 8.230 nan 0.000 0.479 16 P HA -0.264 nan 4.420 nan 0.000 0.212 16 P C 1.452 178.807 177.300 0.092 0.000 1.128 16 P CA 1.932 65.075 63.100 0.072 0.000 0.961 16 P CB -0.094 31.663 31.700 0.095 0.000 0.782 17 G N -0.401 108.459 108.800 0.100 0.000 2.606 17 G HA2 -0.367 3.593 3.960 0.000 0.000 0.221 17 G HA3 -0.367 3.593 3.960 0.000 0.000 0.221 17 G C 1.645 176.627 174.900 0.137 0.000 1.152 17 G CA 1.230 46.394 45.100 0.108 0.000 0.765 17 G HN 0.277 nan 8.290 nan 0.000 0.595 18 E N -0.304 119.990 120.200 0.157 0.000 2.072 18 E HA -0.090 4.260 4.350 0.000 0.000 0.191 18 E C 2.784 179.587 176.600 0.339 0.000 0.985 18 E CA 1.251 57.804 56.400 0.256 0.000 0.801 18 E CB -0.581 29.272 29.700 0.254 0.000 0.750 18 E HN 0.351 nan 8.360 nan 0.000 0.452 19 T N 0.661 115.320 114.554 0.175 0.000 2.759 19 T HA -0.140 4.210 4.350 0.000 0.000 0.269 19 T C 1.742 176.549 174.700 0.179 0.000 1.042 19 T CA 1.341 63.508 62.100 0.110 0.000 1.140 19 T CB -0.127 68.752 68.868 0.018 0.000 0.864 19 T HN 0.277 nan 8.240 nan 0.000 0.455 20 A N 0.786 123.696 122.820 0.151 0.000 1.902 20 A HA -0.049 4.271 4.320 0.000 0.000 0.217 20 A C 2.095 179.764 177.584 0.142 0.000 1.181 20 A CA 1.352 53.461 52.037 0.120 0.000 0.623 20 A CB -0.624 18.430 19.000 0.091 0.000 0.818 20 A HN 0.461 nan 8.150 nan 0.000 0.443 21 I N -2.083 118.602 120.570 0.192 0.000 2.142 21 I HA -0.225 3.945 4.170 0.000 0.000 0.240 21 I C 2.232 178.447 176.117 0.164 0.000 1.078 21 I CA 1.095 62.507 61.300 0.187 0.000 1.343 21 I CB -0.853 37.257 38.000 0.184 0.000 1.046 21 I HN 0.528 nan 8.210 nan 0.000 0.405 22 W N 0.934 122.241 121.300 0.011 0.000 2.318 22 W HA -0.251 4.409 4.660 0.000 0.000 0.313 22 W C 2.852 179.346 176.519 -0.041 0.000 1.221 22 W CA 1.696 59.009 57.345 -0.054 0.000 1.266 22 W CB -0.939 28.439 29.460 -0.138 0.000 1.150 22 W HN 0.183 nan 8.180 nan 0.000 0.496 23 Q N -0.406 119.525 119.800 0.219 0.000 2.045 23 Q HA -0.274 4.066 4.340 0.000 0.000 0.206 23 Q C 2.334 178.382 176.000 0.080 0.000 0.991 23 Q CA 2.108 57.982 55.803 0.119 0.000 0.851 23 Q CB -0.469 28.322 28.738 0.089 0.000 0.911 23 Q HN 0.280 nan 8.270 nan 0.000 0.418 24 R N 0.432 120.982 120.500 0.084 0.000 2.073 24 R HA -0.149 4.191 4.340 0.000 0.000 0.234 24 R C 2.143 178.495 176.300 0.087 0.000 1.134 24 R CA 1.409 57.552 56.100 0.071 0.000 0.952 24 R CB -0.205 30.126 30.300 0.051 0.000 0.850 24 R HN 0.258 nan 8.270 nan 0.000 0.433 25 I N 0.500 121.119 120.570 0.082 0.000 2.202 25 I HA -0.233 3.937 4.170 0.000 0.000 0.242 25 I C 2.175 178.226 176.117 -0.110 0.000 1.091 25 I CA 1.470 62.752 61.300 -0.031 0.000 1.368 25 I CB -0.405 37.489 38.000 -0.177 0.000 1.058 25 I HN 0.285 nan 8.210 nan 0.000 0.410 26 E N 0.954 121.107 120.200 -0.079 0.000 2.097 26 E HA -0.208 4.142 4.350 0.000 0.000 0.196 26 E C 2.269 178.812 176.600 -0.095 0.000 1.000 26 E CA 1.370 57.716 56.400 -0.090 0.000 0.804 26 E CB -0.332 29.379 29.700 0.017 0.000 0.740 26 E HN 0.603 nan 8.360 nan 0.000 0.454 27 G N -0.124 108.655 108.800 -0.034 0.000 2.418 27 G HA2 -0.284 3.676 3.960 0.000 0.000 0.217 27 G HA3 -0.284 3.676 3.960 0.000 0.000 0.217 27 G C 1.650 176.524 174.900 -0.042 0.000 1.158 27 G CA 1.308 46.395 45.100 -0.022 0.000 0.771 27 G HN 0.208 nan 8.290 nan 0.000 0.545 28 T N 1.234 115.764 114.554 -0.040 0.000 2.708 28 T HA -0.047 4.303 4.350 0.000 0.000 0.266 28 T C 2.469 177.123 174.700 -0.078 0.000 1.037 28 T CA 1.051 63.135 62.100 -0.026 0.000 1.146 28 T CB -0.254 68.620 68.868 0.009 0.000 0.865 28 T HN 0.161 nan 8.240 nan 0.000 0.435 29 L N 0.495 121.573 121.223 -0.241 0.000 1.990 29 L HA -0.186 4.154 4.340 0.000 0.000 0.213 29 L C 2.699 179.437 176.870 -0.220 0.000 1.072 29 L CA 1.670 56.230 54.840 -0.467 0.000 0.755 29 L CB -0.502 41.080 42.059 -0.795 0.000 0.889 29 L HN 0.215 nan 8.230 nan 0.000 0.432 30 K N -0.422 119.802 120.400 -0.293 0.000 2.097 30 K HA -0.192 4.128 4.320 0.000 0.000 0.206 30 K C 2.040 178.547 176.600 -0.155 0.000 1.049 30 K CA 1.276 57.343 56.287 -0.366 0.000 0.933 30 K CB -0.277 32.070 32.500 -0.254 0.000 0.717 30 K HN 0.288 nan 8.250 nan 0.000 0.442 31 N N 0.951 119.618 118.700 -0.054 0.000 2.069 31 N HA -0.152 4.588 4.740 0.000 0.000 0.191 31 N C 1.751 177.286 175.510 0.043 0.000 1.031 31 N CA 1.335 54.391 53.050 0.010 0.000 0.852 31 N CB -0.018 38.481 38.487 0.020 0.000 1.018 31 N HN -0.061 nan 8.380 nan 0.000 0.423 32 V N 2.040 122.006 119.914 0.087 0.000 2.295 32 V HA -0.197 3.923 4.120 0.000 0.000 0.246 32 V C 2.585 178.744 176.094 0.108 0.000 1.049 32 V CA 1.137 63.520 62.300 0.139 0.000 1.024 32 V CB -0.531 31.433 31.823 0.236 0.000 0.648 32 V HN 0.295 nan 8.190 nan 0.000 0.447 33 L N 0.478 121.717 121.223 0.027 0.000 2.129 33 L HA -0.156 4.184 4.340 0.000 0.000 0.212 33 L C 2.489 179.378 176.870 0.031 0.000 1.087 33 L CA 1.695 56.455 54.840 -0.134 0.000 0.757 33 L CB -0.931 40.859 42.059 -0.449 0.000 0.896 33 L HN 0.504 nan 8.230 nan 0.000 0.434 34 G N -0.993 107.850 108.800 0.072 0.000 2.430 34 G HA2 -0.208 3.752 3.960 0.000 0.000 0.216 34 G HA3 -0.208 3.752 3.960 0.000 0.000 0.216 34 G C 1.742 176.727 174.900 0.142 0.000 1.146 34 G CA 0.714 45.905 45.100 0.153 0.000 0.793 34 G HN 0.479 nan 8.290 nan 0.000 0.537 35 S N -0.480 115.283 115.700 0.104 0.000 2.474 35 S HA -0.037 4.433 4.470 0.000 0.000 0.235 35 S C 1.819 176.409 174.600 -0.016 0.000 0.997 35 S CA 0.641 58.856 58.200 0.025 0.000 0.949 35 S CB -0.483 62.701 63.200 -0.027 0.000 0.766 35 S HN 0.392 nan 8.310 nan 0.000 0.517 36 Y N 1.440 121.730 120.300 -0.018 0.000 2.457 36 Y HA 0.400 4.950 4.550 0.000 0.000 0.263 36 Y C 1.971 178.015 175.900 0.240 0.000 1.164 36 Y CA -0.076 58.035 58.100 0.019 0.000 1.274 36 Y CB 0.139 38.478 38.460 -0.201 0.000 1.097 36 Y HN 0.432 nan 8.280 nan 0.000 0.523 37 G N -1.224 107.793 108.800 0.362 0.000 2.176 37 G HA2 -0.314 3.646 3.960 0.000 0.000 0.253 37 G HA3 -0.314 3.646 3.960 0.000 0.000 0.253 37 G C -0.087 175.055 174.900 0.403 0.000 0.979 37 G CA -0.300 44.994 45.100 0.324 0.000 0.641 37 G HN 0.192 nan 8.290 nan 0.000 0.530 38 Y N 1.485 121.915 120.300 0.217 0.000 2.357 38 Y HA 0.563 5.113 4.550 0.000 0.000 0.340 38 Y C 1.125 177.235 175.900 0.350 0.000 1.260 38 Y CA -0.201 58.065 58.100 0.276 0.000 1.425 38 Y CB 1.062 39.718 38.460 0.327 0.000 1.326 38 Y HN 0.126 nan 8.280 nan 0.000 0.580 39 S N 0.731 116.655 115.700 0.373 0.000 2.536 39 S HA 0.259 4.729 4.470 0.000 0.000 0.298 39 S C -0.714 173.773 174.600 -0.190 0.000 1.083 39 S CA -1.108 57.199 58.200 0.178 0.000 0.995 39 S CB 1.613 64.854 63.200 0.068 0.000 1.058 39 S HN 0.567 nan 8.310 nan 0.000 0.488 40 E N 1.698 121.616 120.200 -0.470 0.000 2.331 40 E HA 0.455 4.805 4.350 0.000 0.000 0.272 40 E C -1.158 175.152 176.600 -0.484 0.000 1.036 40 E CA -0.218 55.524 56.400 -1.097 0.000 0.864 40 E CB 0.712 29.732 29.700 -1.134 0.000 1.035 40 E HN 0.547 nan 8.360 nan 0.000 0.408 41 I N 3.287 123.623 120.570 -0.390 0.000 2.689 41 I HA 0.420 4.590 4.170 0.000 0.000 0.299 41 I C -1.126 174.927 176.117 -0.107 0.000 1.059 41 I CA -0.890 60.318 61.300 -0.154 0.000 1.055 41 I CB 1.396 39.382 38.000 -0.023 0.000 1.243 41 I HN 0.519 nan 8.210 nan 0.000 0.425 42 R N 7.202 127.651 120.500 -0.086 0.000 2.480 42 R HA 0.693 5.033 4.340 0.000 0.000 0.306 42 R C -1.528 174.740 176.300 -0.052 0.000 0.958 42 R CA -0.668 55.397 56.100 -0.058 0.000 0.861 42 R CB 2.040 32.306 30.300 -0.056 0.000 1.171 42 R HN 0.517 nan 8.270 nan 0.000 0.445 43 L N 2.772 123.962 121.223 -0.055 0.000 2.323 43 L HA 0.623 4.963 4.340 0.000 0.000 0.265 43 L C -2.078 174.775 176.870 -0.029 0.000 1.012 43 L CA -2.442 52.367 54.840 -0.052 0.000 0.820 43 L CB 1.518 43.523 42.059 -0.090 0.000 1.334 43 L HN 0.332 nan 8.230 nan 0.000 0.427 44 P HA 0.133 nan 4.420 nan 0.000 0.270 44 P C 0.582 177.897 177.300 0.026 0.000 1.223 44 P CA -0.474 62.632 63.100 0.010 0.000 0.785 44 P CB 0.739 32.448 31.700 0.015 0.000 0.923 45 I N 0.371 120.960 120.570 0.032 0.000 2.353 45 I HA -0.045 4.125 4.170 0.000 0.000 0.248 45 I C 1.114 177.250 176.117 0.032 0.000 1.119 45 I CA 1.328 62.655 61.300 0.045 0.000 1.417 45 I CB -0.803 37.217 38.000 0.033 0.000 1.078 45 I HN 0.168 nan 8.210 nan 0.000 0.421 46 V N -1.144 118.788 119.914 0.031 0.000 2.715 46 V HA 0.676 4.796 4.120 0.000 0.000 0.310 46 V C -0.519 175.614 176.094 0.065 0.000 1.054 46 V CA -0.568 61.755 62.300 0.038 0.000 0.928 46 V CB 2.814 34.647 31.823 0.017 0.000 1.007 46 V HN 0.147 nan 8.190 nan 0.000 0.437 47 E N 1.591 121.861 120.200 0.117 0.000 2.413 47 E HA 0.362 4.712 4.350 0.000 0.000 0.277 47 E C -1.333 175.297 176.600 0.050 0.000 0.958 47 E CA -0.892 55.553 56.400 0.074 0.000 0.779 47 E CB 2.377 32.113 29.700 0.059 0.000 1.278 47 E HN 0.862 nan 8.360 nan 0.000 0.456 48 Q N 0.574 120.354 119.800 -0.032 0.000 2.286 48 Q HA 0.022 4.362 4.340 0.000 0.000 0.290 48 Q C 0.930 176.930 176.000 -0.001 0.000 1.049 48 Q CA 0.600 56.374 55.803 -0.048 0.000 0.923 48 Q CB 0.414 29.111 28.738 -0.068 0.000 1.183 48 Q HN 0.501 nan 8.270 nan 0.000 0.383 49 T N 4.268 118.831 114.554 0.015 0.000 2.699 49 T HA -0.159 4.191 4.350 0.000 0.000 0.268 49 T C -0.987 173.755 174.700 0.070 0.000 1.036 49 T CA 1.534 63.690 62.100 0.092 0.000 1.147 49 T CB -0.998 67.887 68.868 0.029 0.000 0.862 49 T HN 0.648 nan 8.240 nan 0.000 0.446 50 P HA -0.156 nan 4.420 nan 0.000 0.218 50 P C 1.755 179.019 177.300 -0.060 0.000 1.154 50 P CA 0.987 64.074 63.100 -0.023 0.000 0.872 50 P CB -0.260 31.414 31.700 -0.044 0.000 0.790 51 L N -0.707 120.421 121.223 -0.159 0.000 2.010 51 L HA -0.186 4.154 4.340 0.000 0.000 0.219 51 L C 2.426 179.079 176.870 -0.363 0.000 1.077 51 L CA 2.102 56.735 54.840 -0.344 0.000 0.773 51 L CB -1.472 40.221 42.059 -0.609 0.000 0.892 51 L HN -0.169 nan 8.230 nan 0.000 0.436 52 F N -1.089 118.861 119.950 0.000 0.000 2.710 52 F HA 0.021 4.548 4.527 0.000 0.000 0.298 52 F C 2.228 178.042 175.800 0.024 0.000 1.137 52 F CA 0.450 58.464 58.000 0.024 0.000 1.444 52 F CB -0.503 38.517 39.000 0.034 0.000 1.111 52 F HN 0.019 nan 8.300 nan 0.000 0.580 53 K N 0.153 120.634 120.400 0.135 0.000 2.021 53 K HA -0.027 4.293 4.320 0.000 0.000 0.205 53 K C 2.267 178.899 176.600 0.053 0.000 1.047 53 K CA 0.735 57.073 56.287 0.085 0.000 0.943 53 K CB -0.017 32.513 32.500 0.050 0.000 0.725 53 K HN 0.084 nan 8.250 nan 0.000 0.439 54 R N 0.503 121.013 120.500 0.017 0.000 2.107 54 R HA -0.105 4.235 4.340 0.000 0.000 0.223 54 R C 2.418 178.734 176.300 0.027 0.000 1.138 54 R CA 1.513 57.616 56.100 0.005 0.000 0.900 54 R CB -0.745 29.537 30.300 -0.029 0.000 0.814 54 R HN 0.186 nan 8.270 nan 0.000 0.437 55 A N 1.165 123.988 122.820 0.005 0.000 1.892 55 A HA -0.187 4.133 4.320 0.000 0.000 0.218 55 A C 2.226 179.915 177.584 0.176 0.000 1.188 55 A CA 1.703 53.770 52.037 0.049 0.000 0.631 55 A CB -0.641 18.327 19.000 -0.053 0.000 0.822 55 A HN 0.321 nan 8.150 nan 0.000 0.447 56 I N -1.808 118.868 120.570 0.177 0.000 2.584 56 I HA 0.223 4.393 4.170 0.000 0.000 0.255 56 I C 1.255 177.418 176.117 0.077 0.000 1.145 56 I CA 0.838 62.240 61.300 0.171 0.000 1.462 56 I CB -0.277 37.849 38.000 0.210 0.000 1.102 56 I HN 0.573 nan 8.210 nan 0.000 0.433 57 G N 0.735 109.581 108.800 0.076 0.000 2.459 57 G HA2 -0.100 3.860 3.960 0.000 0.000 0.685 57 G HA3 -0.100 3.860 3.960 0.000 0.000 0.685 57 G C -0.047 174.881 174.900 0.046 0.000 1.303 57 G CA -0.615 44.513 45.100 0.047 0.000 0.907 57 G HN 0.100 nan 8.290 nan 0.000 0.632 58 E N -0.663 119.555 120.200 0.031 0.000 2.364 58 E HA 0.055 4.405 4.350 0.000 0.000 0.196 58 E C 2.381 178.993 176.600 0.019 0.000 0.990 58 E CA 0.893 57.309 56.400 0.026 0.000 0.886 58 E CB 0.831 30.543 29.700 0.019 0.000 0.866 58 E HN 0.456 nan 8.360 nan 0.000 0.493 59 V N 2.374 122.297 119.914 0.016 0.000 2.951 59 V HA -0.051 4.069 4.120 0.000 0.000 0.255 59 V C 0.921 177.021 176.094 0.010 0.000 1.088 59 V CA 1.128 63.434 62.300 0.010 0.000 1.109 59 V CB -0.297 31.531 31.823 0.007 0.000 0.724 59 V HN 0.259 nan 8.190 nan 0.000 0.471 60 T N -1.234 113.329 114.554 0.014 0.000 2.934 60 T HA -0.032 4.318 4.350 0.000 0.000 0.306 60 T C 0.782 175.491 174.700 0.016 0.000 1.042 60 T CA 0.233 62.340 62.100 0.013 0.000 1.145 60 T CB 0.487 69.364 68.868 0.015 0.000 0.982 60 T HN 0.401 nan 8.240 nan 0.000 0.544 61 D N 1.792 122.200 120.400 0.013 0.000 2.263 61 D HA -0.080 4.560 4.640 0.000 0.000 0.208 61 D C 2.045 178.356 176.300 0.019 0.000 0.971 61 D CA 0.564 54.571 54.000 0.012 0.000 0.867 61 D CB -0.093 40.714 40.800 0.011 0.000 0.929 61 D HN 0.447 nan 8.370 nan 0.000 0.492 62 V N 0.625 120.557 119.914 0.029 0.000 2.221 62 V HA -0.216 3.904 4.120 0.000 0.000 0.242 62 V C 2.700 178.815 176.094 0.035 0.000 1.041 62 V CA 1.129 63.454 62.300 0.042 0.000 0.995 62 V CB -0.652 31.206 31.823 0.058 0.000 0.635 62 V HN 0.032 nan 8.190 nan 0.000 0.448 63 V N -0.187 119.753 119.914 0.044 0.000 2.287 63 V HA -0.309 3.811 4.120 0.000 0.000 0.248 63 V C 2.417 178.523 176.094 0.020 0.000 1.053 63 V CA 2.419 64.746 62.300 0.045 0.000 1.027 63 V CB -0.627 31.236 31.823 0.068 0.000 0.646 63 V HN 0.664 nan 8.190 nan 0.000 0.447 64 E N 0.947 121.156 120.200 0.014 0.000 2.013 64 E HA -0.265 4.085 4.350 0.000 0.000 0.202 64 E C 1.642 178.232 176.600 -0.016 0.000 1.018 64 E CA 2.025 58.426 56.400 0.000 0.000 0.834 64 E CB -0.028 29.672 29.700 0.001 0.000 0.770 64 E HN 0.757 nan 8.360 nan 0.000 0.459 65 K N -1.152 119.238 120.400 -0.017 0.000 2.646 65 K HA 0.265 4.585 4.320 0.000 0.000 0.206 65 K C 0.516 177.093 176.600 -0.038 0.000 1.069 65 K CA -0.051 56.212 56.287 -0.040 0.000 1.067 65 K CB 0.964 33.442 32.500 -0.037 0.000 0.807 65 K HN -0.012 nan 8.250 nan 0.000 0.482 66 E N 0.486 120.676 120.200 -0.017 0.000 2.603 66 E HA 0.251 4.601 4.350 0.000 0.000 0.224 66 E C -0.171 176.436 176.600 0.011 0.000 0.896 66 E CA -0.166 56.246 56.400 0.020 0.000 1.224 66 E CB 0.582 30.319 29.700 0.062 0.000 1.206 66 E HN 0.291 nan 8.360 nan 0.000 0.576 67 M N 0.486 120.073 119.600 -0.022 0.000 2.227 67 M HA 0.256 4.736 4.480 0.000 0.000 0.316 67 M C -0.702 175.559 176.300 -0.066 0.000 1.144 67 M CA -0.151 55.145 55.300 -0.007 0.000 1.121 67 M CB 0.523 33.106 32.600 -0.028 0.000 1.440 67 M HN -0.078 nan 8.290 nan 0.000 0.473 68 Y N 0.574 120.895 120.300 0.036 0.000 2.593 68 Y HA 0.311 4.861 4.550 0.000 0.000 0.331 68 Y C -0.070 175.862 175.900 0.054 0.000 0.986 68 Y CA -0.332 57.811 58.100 0.071 0.000 1.262 68 Y CB 0.797 39.289 38.460 0.053 0.000 1.098 68 Y HN 0.516 nan 8.280 nan 0.000 0.506 69 T N 5.069 119.708 114.554 0.142 0.000 2.888 69 T HA 0.717 5.067 4.350 0.000 0.000 0.284 69 T C -0.874 173.928 174.700 0.171 0.000 1.017 69 T CA -0.592 61.545 62.100 0.061 0.000 1.022 69 T CB 0.993 69.862 68.868 0.002 0.000 1.013 69 T HN 0.409 nan 8.240 nan 0.000 0.465 70 F N -0.828 119.138 119.950 0.027 0.000 2.711 70 F HA 0.726 5.253 4.527 0.000 0.000 0.313 70 F C -0.874 174.933 175.800 0.013 0.000 1.141 70 F CA -1.345 56.666 58.000 0.018 0.000 0.941 70 F CB 1.484 40.494 39.000 0.017 0.000 1.349 70 F HN 0.455 nan 8.300 nan 0.000 0.464 71 E N 1.710 122.053 120.200 0.239 0.000 2.134 71 E HA 0.207 4.557 4.350 0.000 0.000 0.278 71 E C -1.155 175.572 176.600 0.212 0.000 0.959 71 E CA -0.676 55.790 56.400 0.110 0.000 0.783 71 E CB 1.063 30.811 29.700 0.080 0.000 1.095 71 E HN 0.709 nan 8.360 nan 0.000 0.399 72 D N 2.200 122.668 120.400 0.113 0.000 2.354 72 D HA -0.031 4.609 4.640 0.000 0.000 0.238 72 D C 1.160 177.523 176.300 0.105 0.000 1.250 72 D CA 0.207 54.303 54.000 0.160 0.000 0.911 72 D CB 0.837 41.678 40.800 0.069 0.000 1.163 72 D HN 0.420 nan 8.370 nan 0.000 0.456 73 R N 0.631 121.184 120.500 0.089 0.000 2.159 73 R HA -0.150 4.190 4.340 0.000 0.000 0.237 73 R C 1.366 177.687 176.300 0.035 0.000 1.131 73 R CA 1.478 57.610 56.100 0.053 0.000 0.982 73 R CB -0.772 29.552 30.300 0.040 0.000 0.868 73 R HN 0.622 nan 8.270 nan 0.000 0.453 74 N N -0.594 118.124 118.700 0.030 0.000 2.322 74 N HA 0.026 4.766 4.740 0.000 0.000 0.194 74 N C 0.689 176.205 175.510 0.011 0.000 1.126 74 N CA 0.350 53.409 53.050 0.016 0.000 0.845 74 N CB 0.703 39.196 38.487 0.009 0.000 0.976 74 N HN 0.159 nan 8.380 nan 0.000 0.475 75 G N 0.443 109.254 108.800 0.018 0.000 2.132 75 G HA2 -0.210 3.750 3.960 0.000 0.000 0.234 75 G HA3 -0.210 3.750 3.960 0.000 0.000 0.234 75 G C -0.929 173.969 174.900 -0.004 0.000 0.989 75 G CA -0.088 45.019 45.100 0.011 0.000 0.676 75 G HN 0.461 nan 8.290 nan 0.000 0.522 76 D N 0.473 120.865 120.400 -0.015 0.000 2.210 76 D HA 0.478 5.118 4.640 0.000 0.000 0.249 76 D C 0.290 176.543 176.300 -0.079 0.000 1.078 76 D CA 0.118 54.093 54.000 -0.042 0.000 0.875 76 D CB 1.627 42.399 40.800 -0.047 0.000 1.175 76 D HN 0.081 nan 8.370 nan 0.000 0.440 77 S N 1.812 117.463 115.700 -0.082 0.000 2.488 77 S HA 0.258 4.728 4.470 0.000 0.000 0.278 77 S C -0.515 173.970 174.600 -0.192 0.000 1.259 77 S CA -0.576 57.555 58.200 -0.115 0.000 1.061 77 S CB -0.066 63.096 63.200 -0.062 0.000 0.910 77 S HN 0.182 nan 8.310 nan 0.000 0.491 78 L N 4.655 125.644 121.223 -0.390 0.000 2.342 78 L HA 0.641 4.981 4.340 0.000 0.000 0.271 78 L C 0.145 176.733 176.870 -0.470 0.000 1.008 78 L CA -0.106 54.419 54.840 -0.524 0.000 0.818 78 L CB 2.028 43.484 42.059 -1.005 0.000 1.296 78 L HN 0.626 nan 8.230 nan 0.000 0.427 79 T N 2.591 117.017 114.554 -0.214 0.000 2.916 79 T HA 0.498 4.848 4.350 0.000 0.000 0.298 79 T C -0.763 173.902 174.700 -0.058 0.000 1.031 79 T CA -0.543 61.506 62.100 -0.086 0.000 0.993 79 T CB 1.639 70.523 68.868 0.027 0.000 1.045 79 T HN 0.107 nan 8.240 nan 0.000 0.454 80 L N 3.984 125.169 121.223 -0.064 0.000 2.369 80 L HA 0.301 4.641 4.340 0.000 0.000 0.279 80 L C 1.177 177.953 176.870 -0.158 0.000 1.108 80 L CA -0.192 54.550 54.840 -0.163 0.000 0.852 80 L CB 0.126 41.967 42.059 -0.365 0.000 1.169 80 L HN 0.589 nan 8.230 nan 0.000 0.452 81 R N 6.782 127.216 120.500 -0.109 0.000 2.485 81 R HA -0.019 4.321 4.340 0.000 0.000 0.304 81 R C -1.959 174.278 176.300 -0.104 0.000 0.934 81 R CA -0.459 55.523 56.100 -0.196 0.000 1.102 81 R CB 0.128 30.493 30.300 0.109 0.000 0.906 81 R HN 0.434 nan 8.270 nan 0.000 0.407 82 P HA 0.006 nan 4.420 nan 0.000 0.261 82 P C -1.027 176.349 177.300 0.126 0.000 1.268 82 P CA 0.563 63.661 63.100 -0.004 0.000 0.833 82 P CB 0.349 32.005 31.700 -0.073 0.000 1.231 83 E N -3.314 116.946 120.200 0.101 0.000 2.421 83 E HA 0.508 4.858 4.350 0.000 0.000 0.278 83 E C -0.097 176.604 176.600 0.168 0.000 1.141 83 E CA -0.889 55.631 56.400 0.200 0.000 0.880 83 E CB -0.348 29.521 29.700 0.282 0.000 1.381 83 E HN -0.213 nan 8.360 nan 0.000 0.436 84 G N -0.588 108.265 108.800 0.089 0.000 3.079 84 G HA2 0.077 4.037 3.960 0.000 0.000 0.233 84 G HA3 0.077 4.037 3.960 0.000 0.000 0.233 84 G C 0.728 175.585 174.900 -0.072 0.000 1.062 84 G CA 0.627 45.631 45.100 -0.161 0.000 0.809 84 G HN 0.426 nan 8.290 nan 0.000 0.535 85 T N 1.788 116.399 114.554 0.096 0.000 2.720 85 T HA -0.082 4.268 4.350 0.000 0.000 0.268 85 T C 2.788 177.396 174.700 -0.153 0.000 1.037 85 T CA 1.580 63.669 62.100 -0.017 0.000 1.144 85 T CB -0.234 68.478 68.868 -0.260 0.000 0.864 85 T HN 0.317 nan 8.240 nan 0.000 0.444 86 A N 1.634 124.372 122.820 -0.138 0.000 1.877 86 A HA 0.148 4.468 4.320 0.000 0.000 0.216 86 A C 2.699 180.168 177.584 -0.192 0.000 1.186 86 A CA 1.809 53.718 52.037 -0.213 0.000 0.620 86 A CB -1.488 17.369 19.000 -0.239 0.000 0.822 86 A HN 0.510 nan 8.150 nan 0.000 0.443 87 G N -1.045 107.683 108.800 -0.121 0.000 2.440 87 G HA2 -0.335 3.625 3.960 0.000 0.000 0.218 87 G HA3 -0.335 3.625 3.960 0.000 0.000 0.218 87 G C 1.759 176.611 174.900 -0.079 0.000 1.154 87 G CA 1.300 46.337 45.100 -0.105 0.000 0.767 87 G HN 0.562 nan 8.290 nan 0.000 0.552 88 C N -0.233 119.044 119.300 -0.037 0.000 2.442 88 C HA -0.031 4.429 4.460 0.000 0.000 0.279 88 C C 3.093 178.080 174.990 -0.006 0.000 1.237 88 C CA 1.175 60.223 59.018 0.051 0.000 1.722 88 C CB -1.031 26.862 27.740 0.255 0.000 2.056 88 C HN 0.278 nan 8.230 nan 0.000 0.469 89 V N 1.663 121.570 119.914 -0.012 0.000 2.317 89 V HA -0.266 3.854 4.120 0.000 0.000 0.251 89 V C 2.813 178.824 176.094 -0.139 0.000 1.065 89 V CA 2.426 64.655 62.300 -0.118 0.000 1.049 89 V CB -0.920 30.868 31.823 -0.057 0.000 0.651 89 V HN 0.536 nan 8.190 nan 0.000 0.450 90 R N 0.112 120.540 120.500 -0.120 0.000 2.080 90 R HA -0.202 4.138 4.340 0.000 0.000 0.236 90 R C 2.220 178.469 176.300 -0.086 0.000 1.137 90 R CA 2.052 58.079 56.100 -0.120 0.000 0.943 90 R CB -0.496 29.718 30.300 -0.144 0.000 0.846 90 R HN 0.510 nan 8.270 nan 0.000 0.431 91 A N -0.245 122.552 122.820 -0.038 0.000 2.066 91 A HA 0.022 4.342 4.320 0.000 0.000 0.218 91 A C 2.232 179.857 177.584 0.069 0.000 1.157 91 A CA 1.332 53.413 52.037 0.074 0.000 0.670 91 A CB -0.616 18.438 19.000 0.090 0.000 0.804 91 A HN 0.567 nan 8.150 nan 0.000 0.453 92 G N 0.439 109.203 108.800 -0.060 0.000 2.414 92 G HA2 -0.158 3.802 3.960 0.000 0.000 0.215 92 G HA3 -0.158 3.802 3.960 0.000 0.000 0.215 92 G C 1.493 176.321 174.900 -0.121 0.000 1.188 92 G CA 1.154 46.170 45.100 -0.141 0.000 0.783 92 G HN 0.458 nan 8.290 nan 0.000 0.537 93 I N 0.416 120.904 120.570 -0.137 0.000 2.202 93 I HA -0.105 4.065 4.170 0.000 0.000 0.242 93 I C 2.622 178.666 176.117 -0.122 0.000 1.091 93 I CA 1.348 62.576 61.300 -0.120 0.000 1.368 93 I CB -0.222 37.709 38.000 -0.116 0.000 1.058 93 I HN 0.247 nan 8.210 nan 0.000 0.410 94 E N 0.222 120.333 120.200 -0.149 0.000 2.204 94 E HA -0.223 4.127 4.350 0.000 0.000 0.195 94 E C 1.569 177.944 176.600 -0.375 0.000 0.990 94 E CA 1.065 57.311 56.400 -0.255 0.000 0.821 94 E CB 0.128 29.643 29.700 -0.308 0.000 0.750 94 E HN 0.579 nan 8.360 nan 0.000 0.477 95 H N -1.201 117.829 119.070 -0.067 0.000 2.652 95 H HA 0.184 4.740 4.556 0.000 0.000 0.274 95 H C 0.425 175.726 175.328 -0.044 0.000 1.021 95 H CA 0.591 56.608 56.048 -0.051 0.000 1.187 95 H CB 0.940 30.674 29.762 -0.046 0.000 1.505 95 H HN 0.232 nan 8.280 nan 0.000 0.530 96 G N 2.024 110.830 108.800 0.010 0.000 2.342 96 G HA2 -0.228 3.732 3.960 0.000 0.000 0.267 96 G HA3 -0.228 3.732 3.960 0.000 0.000 0.267 96 G C 0.425 175.347 174.900 0.037 0.000 0.922 96 G CA 0.280 45.385 45.100 0.008 0.000 1.342 96 G HN 0.472 nan 8.290 nan 0.000 0.430 97 L N 0.399 121.631 121.223 0.016 0.000 3.259 97 L HA 0.316 4.656 4.340 0.000 0.000 0.292 97 L C 1.691 178.559 176.870 -0.004 0.000 1.219 97 L CA -0.273 54.575 54.840 0.014 0.000 1.035 97 L CB 0.132 42.194 42.059 0.005 0.000 1.424 97 L HN 0.429 nan 8.230 nan 0.000 0.603 98 L N -1.230 119.987 121.223 -0.010 0.000 2.920 98 L HA 0.197 4.537 4.340 0.000 0.000 0.257 98 L C 0.252 177.179 176.870 0.096 0.000 1.150 98 L CA 0.001 54.833 54.840 -0.014 0.000 0.959 98 L CB 0.325 42.291 42.059 -0.155 0.000 1.321 98 L HN 0.109 nan 8.230 nan 0.000 0.555 99 Y N 4.171 124.453 120.300 -0.030 0.000 2.674 99 Y HA 0.085 4.635 4.550 0.000 0.000 0.354 99 Y C 0.581 176.481 175.900 0.000 0.000 1.089 99 Y CA -0.501 57.591 58.100 -0.014 0.000 1.444 99 Y CB -0.615 37.835 38.460 -0.017 0.000 1.187 99 Y HN 0.219 nan 8.280 nan 0.000 0.523 100 N N 3.653 122.220 118.700 -0.220 0.000 2.738 100 N HA -0.254 4.486 4.740 0.000 0.000 0.249 100 N C -0.996 174.456 175.510 -0.097 0.000 1.047 100 N CA 1.049 53.956 53.050 -0.239 0.000 0.707 100 N CB -1.136 37.093 38.487 -0.431 0.000 0.937 100 N HN 0.760 nan 8.380 nan 0.000 0.545 101 Q N -0.384 119.404 119.800 -0.019 0.000 2.423 101 Q HA 0.445 4.785 4.340 0.000 0.000 0.278 101 Q C -0.562 175.464 176.000 0.044 0.000 1.097 101 Q CA -0.700 55.110 55.803 0.012 0.000 0.809 101 Q CB 2.577 31.332 28.738 0.029 0.000 1.391 101 Q HN 0.263 nan 8.270 nan 0.000 0.428 102 E N 1.506 121.728 120.200 0.036 0.000 2.191 102 E HA 0.214 4.564 4.350 0.000 0.000 0.278 102 E C -1.155 175.477 176.600 0.054 0.000 0.972 102 E CA -0.393 56.034 56.400 0.045 0.000 0.804 102 E CB 0.946 30.654 29.700 0.013 0.000 1.110 102 E HN 0.273 nan 8.360 nan 0.000 0.394 103 Q N 3.269 123.123 119.800 0.090 0.000 2.271 103 Q HA 0.362 4.702 4.340 0.000 0.000 0.268 103 Q C -1.135 174.861 176.000 -0.007 0.000 1.021 103 Q CA -0.473 55.384 55.803 0.089 0.000 0.802 103 Q CB 2.123 30.994 28.738 0.222 0.000 1.282 103 Q HN 0.557 nan 8.270 nan 0.000 0.431 104 R N 2.766 123.168 120.500 -0.163 0.000 2.371 104 R HA 0.629 4.969 4.340 0.000 0.000 0.312 104 R C -0.453 175.695 176.300 -0.254 0.000 0.980 104 R CA -0.292 55.510 56.100 -0.497 0.000 0.867 104 R CB 1.047 30.672 30.300 -1.125 0.000 1.163 104 R HN 0.409 nan 8.270 nan 0.000 0.492 105 L N 2.601 123.817 121.223 -0.011 0.000 2.333 105 L HA 0.702 5.042 4.340 0.000 0.000 0.263 105 L C -0.492 176.549 176.870 0.286 0.000 1.014 105 L CA -1.089 53.837 54.840 0.143 0.000 0.820 105 L CB 1.816 43.959 42.059 0.141 0.000 1.352 105 L HN 0.562 nan 8.230 nan 0.000 0.421 106 W N 1.250 122.630 121.300 0.133 0.000 3.083 106 W HA 0.707 5.367 4.660 -0.000 0.000 0.333 106 W C -2.240 174.321 176.519 0.069 0.000 1.217 106 W CA -1.011 56.333 57.345 -0.001 0.000 1.170 106 W CB 1.226 30.732 29.460 0.078 0.000 1.437 106 W HN 0.546 nan 8.180 nan 0.000 0.557 107 Y N 0.652 121.178 120.300 0.378 0.000 2.609 107 Y HA 0.838 5.388 4.550 0.000 0.000 0.336 107 Y C -1.937 174.186 175.900 0.371 0.000 1.129 107 Y CA -2.558 55.637 58.100 0.159 0.000 1.040 107 Y CB 1.454 39.951 38.460 0.060 0.000 1.310 107 Y HN 0.600 nan 8.280 nan 0.000 0.460 108 I N 1.282 122.182 120.570 0.551 0.000 2.722 108 I HA 0.899 5.069 4.170 0.000 0.000 0.295 108 I C -0.559 175.746 176.117 0.313 0.000 1.161 108 I CA -0.407 61.169 61.300 0.459 0.000 1.032 108 I CB 2.143 40.420 38.000 0.461 0.000 1.244 108 I HN 1.240 nan 8.210 nan 0.000 0.421 109 G N 5.993 114.957 108.800 0.273 0.000 2.321 109 G HA2 0.241 4.201 3.960 0.000 0.000 0.298 109 G HA3 0.241 4.201 3.960 0.000 0.000 0.298 109 G C -3.407 171.529 174.900 0.061 0.000 1.385 109 G CA -0.731 44.480 45.100 0.186 0.000 0.856 109 G HN 0.399 nan 8.290 nan 0.000 0.584 110 P HA 0.518 nan 4.420 nan 0.000 0.272 110 P C -0.766 176.162 177.300 -0.620 0.000 1.230 110 P CA -0.032 62.661 63.100 -0.679 0.000 0.788 110 P CB 1.013 32.355 31.700 -0.598 0.000 0.949 111 M N 0.950 119.873 119.600 -1.128 0.000 2.531 111 M HA 0.470 4.950 4.480 0.000 0.000 0.286 111 M C -0.968 174.571 176.300 -1.269 0.000 1.232 111 M CA -0.498 54.217 55.300 -0.975 0.000 0.877 111 M CB 1.597 33.537 32.600 -1.100 0.000 1.726 111 M HN 0.209 nan 8.290 nan 0.000 0.463 112 F N 1.176 120.923 119.950 -0.338 0.000 2.556 112 F HA 0.741 5.268 4.527 0.000 0.000 0.314 112 F C -0.170 175.785 175.800 0.258 0.000 1.106 112 F CA -0.630 57.339 58.000 -0.052 0.000 0.911 112 F CB 1.896 40.809 39.000 -0.145 0.000 1.190 112 F HN 0.393 nan 8.300 nan 0.000 0.448 113 R N 0.441 121.312 120.500 0.619 0.000 2.561 113 R HA 0.173 4.513 4.340 0.000 0.000 0.266 113 R C -1.574 174.979 176.300 0.421 0.000 1.091 113 R CA -0.990 55.394 56.100 0.474 0.000 0.927 113 R CB 1.938 32.467 30.300 0.382 0.000 1.240 113 R HN 0.781 nan 8.270 nan 0.000 0.449 114 H N 2.349 121.482 119.070 0.105 0.000 2.745 114 H HA 0.156 4.712 4.556 0.000 0.000 0.235 114 H C -0.433 174.909 175.328 0.022 0.000 1.815 114 H CA -0.017 56.028 56.048 -0.005 0.000 1.321 114 H CB 0.380 29.952 29.762 -0.315 0.000 1.716 114 H HN 0.411 nan 8.280 nan 0.000 0.546 115 E N 1.726 122.022 120.200 0.160 0.000 2.446 115 E HA 0.268 4.618 4.350 0.000 0.000 0.251 115 E C -0.309 176.345 176.600 0.091 0.000 1.087 115 E CA -1.289 55.179 56.400 0.115 0.000 0.937 115 E CB 1.593 31.322 29.700 0.048 0.000 1.254 115 E HN 0.362 nan 8.360 nan 0.000 0.479 116 R N 1.250 121.784 120.500 0.057 0.000 2.312 116 R HA 0.267 4.607 4.340 0.000 0.000 0.311 116 R C -2.470 173.831 176.300 0.002 0.000 1.004 116 R CA -1.951 54.174 56.100 0.041 0.000 0.902 116 R CB 0.632 30.957 30.300 0.042 0.000 1.073 116 R HN 0.162 nan 8.270 nan 0.000 0.457 117 P HA -0.108 nan 4.420 nan 0.000 0.258 117 P C -0.871 176.400 177.300 -0.048 0.000 1.172 117 P CA 0.637 63.731 63.100 -0.010 0.000 0.762 117 P CB 0.625 32.349 31.700 0.039 0.000 0.764 118 Q N 2.651 122.371 119.800 -0.132 0.000 3.156 118 Q HA 0.296 4.636 4.340 0.000 0.000 0.301 118 Q C 0.896 176.771 176.000 -0.208 0.000 1.026 118 Q CA -0.759 54.961 55.803 -0.139 0.000 0.827 118 Q CB 0.562 29.210 28.738 -0.150 0.000 1.490 118 Q HN 0.109 nan 8.270 nan 0.000 0.492 119 K N 0.539 120.843 120.400 -0.160 0.000 2.044 119 K HA 0.038 4.358 4.320 0.000 0.000 0.204 119 K C 1.487 177.920 176.600 -0.278 0.000 1.049 119 K CA 1.458 57.671 56.287 -0.123 0.000 0.945 119 K CB -0.646 31.829 32.500 -0.041 0.000 0.724 119 K HN 0.778 nan 8.250 nan 0.000 0.440 120 G N 0.627 109.265 108.800 -0.271 0.000 3.284 120 G HA2 0.063 4.023 3.960 0.000 0.000 0.236 120 G HA3 0.063 4.023 3.960 0.000 0.000 0.236 120 G C 0.227 174.852 174.900 -0.458 0.000 1.158 120 G CA -0.263 44.671 45.100 -0.276 0.000 0.774 120 G HN 0.047 nan 8.290 nan 0.000 0.545 121 R N -0.241 119.849 120.500 -0.684 0.000 2.561 121 R HA 0.567 4.907 4.340 0.000 0.000 0.297 121 R C -1.626 174.285 176.300 -0.648 0.000 0.969 121 R CA -0.532 55.248 56.100 -0.533 0.000 0.879 121 R CB 1.558 31.694 30.300 -0.274 0.000 1.178 121 R HN 0.175 nan 8.270 nan 0.000 0.445 122 Y N 0.654 120.987 120.300 0.056 0.000 2.553 122 Y HA 0.370 4.920 4.550 -0.000 0.000 0.347 122 Y C 1.115 177.130 175.900 0.192 0.000 1.019 122 Y CA -1.100 57.075 58.100 0.126 0.000 1.032 122 Y CB 1.702 40.277 38.460 0.190 0.000 1.284 122 Y HN 0.401 nan 8.280 nan 0.000 0.466 123 R N 0.078 120.764 120.500 0.310 0.000 2.153 123 R HA -0.030 4.310 4.340 0.000 0.000 0.218 123 R C 0.098 176.525 176.300 0.212 0.000 1.072 123 R CA 0.731 57.001 56.100 0.282 0.000 0.990 123 R CB 0.388 30.810 30.300 0.203 0.000 0.889 123 R HN 0.584 nan 8.270 nan 0.000 0.452 124 Q N 0.843 120.677 119.800 0.056 0.000 2.381 124 Q HA 0.236 4.576 4.340 0.000 0.000 0.263 124 Q C -1.451 174.430 176.000 -0.198 0.000 1.030 124 Q CA -0.591 54.961 55.803 -0.418 0.000 0.772 124 Q CB 0.875 29.378 28.738 -0.392 0.000 1.232 124 Q HN -0.015 nan 8.270 nan 0.000 0.476 125 F N 0.063 119.815 119.950 -0.329 0.000 2.654 125 F HA 0.671 5.198 4.527 -0.000 0.000 0.334 125 F C -1.257 174.334 175.800 -0.348 0.000 1.078 125 F CA -1.194 56.763 58.000 -0.071 0.000 0.986 125 F CB 1.011 40.102 39.000 0.152 0.000 1.362 125 F HN 0.374 nan 8.300 nan 0.000 0.498 126 H N -0.221 118.958 119.070 0.180 0.000 2.538 126 H HA 0.545 5.101 4.556 0.000 0.000 0.353 126 H C -1.083 174.401 175.328 0.261 0.000 1.109 126 H CA -0.686 55.419 56.048 0.096 0.000 1.192 126 H CB 1.739 31.558 29.762 0.095 0.000 1.555 126 H HN 0.569 nan 8.280 nan 0.000 0.518 127 Q N 1.630 121.609 119.800 0.300 0.000 2.348 127 Q HA 0.426 4.766 4.340 0.000 0.000 0.271 127 Q C -1.178 175.021 176.000 0.332 0.000 1.067 127 Q CA -1.208 54.806 55.803 0.352 0.000 0.839 127 Q CB 3.045 32.023 28.738 0.399 0.000 1.354 127 Q HN 0.300 nan 8.270 nan 0.000 0.447 128 L N 1.721 123.101 121.223 0.262 0.000 2.342 128 L HA 0.695 5.035 4.340 0.000 0.000 0.276 128 L C -0.883 176.046 176.870 0.098 0.000 0.997 128 L CA 0.087 55.039 54.840 0.187 0.000 0.838 128 L CB 0.759 42.829 42.059 0.019 0.000 1.224 128 L HN 0.766 nan 8.230 nan 0.000 0.416 129 G N 3.846 112.527 108.800 -0.197 0.000 2.481 129 G HA2 0.631 4.591 3.960 0.000 0.000 0.315 129 G HA3 0.631 4.591 3.960 0.000 0.000 0.315 129 G C -1.388 173.040 174.900 -0.787 0.000 1.231 129 G CA -0.285 44.454 45.100 -0.602 0.000 0.968 129 G HN 0.680 nan 8.290 nan 0.000 0.482 130 C N 0.567 119.411 119.300 -0.759 0.000 2.507 130 C HA 0.844 5.304 4.460 0.000 0.000 0.319 130 C C -0.755 174.113 174.990 -0.202 0.000 1.208 130 C CA -0.844 57.937 59.018 -0.394 0.000 1.619 130 C CB 1.583 29.101 27.740 -0.371 0.000 2.230 130 C HN 0.707 nan 8.230 nan 0.000 0.492 131 E N 1.419 121.615 120.200 -0.006 0.000 2.308 131 E HA 0.591 4.941 4.350 0.000 0.000 0.275 131 E C -1.581 174.896 176.600 -0.205 0.000 0.890 131 E CA -0.411 55.970 56.400 -0.031 0.000 0.754 131 E CB 2.196 31.973 29.700 0.128 0.000 1.207 131 E HN 0.382 nan 8.360 nan 0.000 0.426 132 V N 2.543 122.197 119.914 -0.433 0.000 2.656 132 V HA 0.560 4.680 4.120 0.000 0.000 0.307 132 V C -0.898 174.774 176.094 -0.705 0.000 1.051 132 V CA -0.774 61.282 62.300 -0.407 0.000 0.893 132 V CB 1.171 32.892 31.823 -0.170 0.000 0.999 132 V HN 0.515 nan 8.190 nan 0.000 0.426 133 F N 1.820 121.761 119.950 -0.015 0.000 2.529 133 F HA 0.772 5.299 4.527 -0.000 0.000 0.320 133 F C 0.966 176.752 175.800 -0.023 0.000 1.118 133 F CA 0.220 58.207 58.000 -0.020 0.000 0.915 133 F CB 2.258 41.266 39.000 0.013 0.000 1.161 133 F HN 0.746 nan 8.300 nan 0.000 0.445 134 G N 2.020 110.899 108.800 0.131 0.000 2.211 134 G HA2 -0.182 3.778 3.960 0.000 0.000 0.201 134 G HA3 -0.182 3.778 3.960 0.000 0.000 0.201 134 G C -0.619 174.299 174.900 0.030 0.000 0.997 134 G CA -0.666 44.477 45.100 0.071 0.000 0.652 134 G HN 0.508 nan 8.290 nan 0.000 0.500 135 L N 0.453 121.684 121.223 0.012 0.000 2.322 135 L HA 0.635 4.975 4.340 0.000 0.000 0.281 135 L C 1.133 178.019 176.870 0.026 0.000 1.014 135 L CA -0.639 54.210 54.840 0.014 0.000 0.815 135 L CB 1.855 43.918 42.059 0.007 0.000 1.247 135 L HN 0.194 nan 8.230 nan 0.000 0.421 136 Q N 1.935 121.765 119.800 0.051 0.000 2.388 136 Q HA 0.194 4.534 4.340 0.000 0.000 0.204 136 Q C 1.188 177.315 176.000 0.212 0.000 0.946 136 Q CA 0.557 56.413 55.803 0.088 0.000 0.880 136 Q CB 0.309 29.088 28.738 0.069 0.000 0.997 136 Q HN 0.866 nan 8.270 nan 0.000 0.552 137 G N 1.233 110.122 108.800 0.148 0.000 2.825 137 G HA2 -0.066 3.894 3.960 0.000 0.000 0.241 137 G HA3 -0.066 3.894 3.960 0.000 0.000 0.241 137 G C -1.879 173.022 174.900 0.002 0.000 1.239 137 G CA -0.402 44.755 45.100 0.095 0.000 0.859 137 G HN 0.294 nan 8.290 nan 0.000 0.598 138 P HA -0.011 nan 4.420 nan 0.000 0.240 138 P C 0.938 178.104 177.300 -0.225 0.000 1.190 138 P CA 1.048 63.839 63.100 -0.515 0.000 0.781 138 P CB 0.214 31.467 31.700 -0.746 0.000 0.931 139 D N 1.386 121.694 120.400 -0.154 0.000 2.108 139 D HA -0.230 4.410 4.640 0.000 0.000 0.190 139 D C 1.933 178.194 176.300 -0.065 0.000 0.995 139 D CA 0.991 54.932 54.000 -0.100 0.000 0.834 139 D CB -1.296 39.466 40.800 -0.063 0.000 0.967 139 D HN 0.098 nan 8.370 nan 0.000 0.446 140 I N 1.866 122.421 120.570 -0.024 0.000 2.315 140 I HA -0.265 3.905 4.170 0.000 0.000 0.251 140 I C 1.010 177.130 176.117 0.005 0.000 1.125 140 I CA 1.549 62.856 61.300 0.011 0.000 1.392 140 I CB -0.429 37.587 38.000 0.027 0.000 1.065 140 I HN -0.158 nan 8.210 nan 0.000 0.424 141 D N 0.675 121.065 120.400 -0.016 0.000 2.144 141 D HA -0.092 4.548 4.640 0.000 0.000 0.200 141 D C 2.305 178.518 176.300 -0.145 0.000 0.978 141 D CA 1.406 55.386 54.000 -0.033 0.000 0.833 141 D CB -0.356 40.441 40.800 -0.005 0.000 0.961 141 D HN 0.476 nan 8.370 nan 0.000 0.470 142 A N 0.794 123.521 122.820 -0.155 0.000 1.858 142 A HA -0.248 4.072 4.320 0.000 0.000 0.216 142 A C 2.097 179.586 177.584 -0.158 0.000 1.190 142 A CA 1.639 53.563 52.037 -0.188 0.000 0.617 142 A CB -0.690 18.212 19.000 -0.163 0.000 0.827 142 A HN 0.197 nan 8.150 nan 0.000 0.443 143 E N -0.252 119.896 120.200 -0.088 0.000 2.070 143 E HA -0.227 4.123 4.350 0.000 0.000 0.197 143 E C 2.006 178.488 176.600 -0.196 0.000 1.004 143 E CA 1.523 57.890 56.400 -0.055 0.000 0.805 143 E CB -0.258 29.478 29.700 0.059 0.000 0.744 143 E HN 0.638 nan 8.360 nan 0.000 0.451 144 L N 0.599 121.730 121.223 -0.153 0.000 2.012 144 L HA -0.242 4.098 4.340 0.000 0.000 0.210 144 L C 2.593 179.195 176.870 -0.447 0.000 1.073 144 L CA 1.128 55.850 54.840 -0.197 0.000 0.748 144 L CB -0.445 41.664 42.059 0.084 0.000 0.891 144 L HN 0.257 nan 8.230 nan 0.000 0.431 145 I N -0.794 119.523 120.570 -0.421 0.000 2.208 145 I HA -0.344 3.826 4.170 0.000 0.000 0.245 145 I C 2.609 178.548 176.117 -0.297 0.000 1.097 145 I CA 1.543 62.617 61.300 -0.377 0.000 1.363 145 I CB -0.274 37.490 38.000 -0.393 0.000 1.051 145 I HN 0.326 nan 8.210 nan 0.000 0.413 146 M N 0.110 119.533 119.600 -0.295 0.000 2.159 146 M HA -0.221 4.259 4.480 0.000 0.000 0.263 146 M C 2.386 178.410 176.300 -0.460 0.000 1.063 146 M CA 1.708 56.859 55.300 -0.248 0.000 1.110 146 M CB -0.204 32.333 32.600 -0.105 0.000 1.374 146 M HN 0.285 nan 8.290 nan 0.000 0.411 147 L N 0.029 120.789 121.223 -0.772 0.000 1.994 147 L HA -0.232 4.108 4.340 0.000 0.000 0.208 147 L C 2.704 178.712 176.870 -1.437 0.000 1.071 147 L CA 2.099 56.161 54.840 -1.297 0.000 0.745 147 L CB -0.554 40.627 42.059 -1.463 0.000 0.892 147 L HN 0.447 nan 8.230 nan 0.000 0.431 148 T N -2.465 111.251 114.554 -1.397 0.000 2.759 148 T HA -0.183 4.167 4.350 0.000 0.000 0.269 148 T C 1.859 175.409 174.700 -1.918 0.000 1.042 148 T CA 1.034 62.090 62.100 -1.740 0.000 1.140 148 T CB -0.750 67.312 68.868 -1.343 0.000 0.864 148 T HN 0.433 nan 8.240 nan 0.000 0.455 149 A N 2.059 124.201 122.820 -1.129 0.000 1.908 149 A HA -0.113 4.207 4.320 0.000 0.000 0.218 149 A C 2.520 179.739 177.584 -0.609 0.000 1.181 149 A CA 1.936 53.520 52.037 -0.756 0.000 0.627 149 A CB -0.868 17.991 19.000 -0.236 0.000 0.818 149 A HN 0.574 nan 8.150 nan 0.000 0.445 150 R N -1.618 118.559 120.500 -0.538 0.000 2.115 150 R HA -0.160 4.180 4.340 0.000 0.000 0.230 150 R C 1.920 178.099 176.300 -0.201 0.000 1.111 150 R CA 1.469 57.396 56.100 -0.287 0.000 0.976 150 R CB -0.247 29.946 30.300 -0.179 0.000 0.870 150 R HN 0.703 nan 8.270 nan 0.000 0.445 151 W N 0.253 121.221 121.300 -0.554 0.000 2.354 151 W HA -0.149 4.511 4.660 0.000 0.000 0.315 151 W C 1.993 178.443 176.519 -0.114 0.000 1.206 151 W CA 0.460 57.561 57.345 -0.406 0.000 1.290 151 W CB -1.480 27.610 29.460 -0.617 0.000 1.152 151 W HN 0.236 nan 8.180 nan 0.000 0.489 152 W N 0.322 121.619 121.300 -0.004 0.000 2.304 152 W HA -0.272 4.388 4.660 0.000 0.000 0.315 152 W C 2.546 179.043 176.519 -0.036 0.000 1.233 152 W CA 0.791 58.088 57.345 -0.080 0.000 1.261 152 W CB -1.078 28.282 29.460 -0.167 0.000 1.150 152 W HN -0.148 nan 8.180 nan 0.000 0.494 153 R N 0.498 121.103 120.500 0.175 0.000 2.088 153 R HA -0.179 4.161 4.340 0.000 0.000 0.232 153 R C 2.514 178.873 176.300 0.099 0.000 1.136 153 R CA 1.767 57.931 56.100 0.106 0.000 0.926 153 R CB -1.256 29.073 30.300 0.048 0.000 0.837 153 R HN 0.186 nan 8.270 nan 0.000 0.429 154 A N 1.015 123.889 122.820 0.091 0.000 1.927 154 A HA -0.192 4.128 4.320 0.000 0.000 0.220 154 A C 1.973 179.613 177.584 0.093 0.000 1.185 154 A CA 1.542 53.634 52.037 0.092 0.000 0.639 154 A CB -0.404 18.660 19.000 0.105 0.000 0.820 154 A HN 0.132 nan 8.150 nan 0.000 0.451 155 L N -1.754 119.520 121.223 0.084 0.000 2.341 155 L HA 0.221 4.561 4.340 0.000 0.000 0.214 155 L C 1.651 178.501 176.870 -0.034 0.000 1.115 155 L CA 1.270 56.104 54.840 -0.010 0.000 0.820 155 L CB -1.281 40.752 42.059 -0.043 0.000 0.944 155 L HN 0.788 nan 8.230 nan 0.000 0.452 156 G N 1.077 109.907 108.800 0.049 0.000 2.303 156 G HA2 -0.237 3.723 3.960 0.000 0.000 0.260 156 G HA3 -0.237 3.723 3.960 0.000 0.000 0.260 156 G C 0.563 175.492 174.900 0.049 0.000 1.106 156 G CA 0.443 45.575 45.100 0.054 0.000 0.900 156 G HN 0.527 nan 8.290 nan 0.000 0.495 157 I N -4.111 116.506 120.570 0.079 0.000 3.578 157 I HA 0.436 4.606 4.170 0.000 0.000 0.321 157 I C 1.267 177.436 176.117 0.086 0.000 1.510 157 I CA 0.154 61.506 61.300 0.086 0.000 1.002 157 I CB 0.453 38.404 38.000 -0.081 0.000 1.427 157 I HN -0.073 nan 8.210 nan 0.000 0.575 158 S N 1.321 117.096 115.700 0.126 0.000 2.402 158 S HA -0.045 4.425 4.470 0.000 0.000 0.229 158 S C 1.580 176.200 174.600 0.033 0.000 1.021 158 S CA 1.328 59.606 58.200 0.130 0.000 0.974 158 S CB -0.155 63.138 63.200 0.156 0.000 0.800 158 S HN 0.523 nan 8.310 nan 0.000 0.484 159 E N 0.753 120.923 120.200 -0.050 0.000 2.511 159 E HA -0.008 4.342 4.350 0.000 0.000 0.196 159 E C 0.062 176.297 176.600 -0.608 0.000 1.066 159 E CA 0.540 56.766 56.400 -0.290 0.000 0.871 159 E CB -0.092 29.390 29.700 -0.362 0.000 0.863 159 E HN 0.656 nan 8.360 nan 0.000 0.520 160 H N -0.978 118.059 119.070 -0.054 0.000 2.777 160 H HA 0.283 4.839 4.556 0.000 0.000 0.244 160 H C -0.532 174.715 175.328 -0.136 0.000 1.185 160 H CA -0.012 55.986 56.048 -0.084 0.000 0.945 160 H CB 0.807 30.506 29.762 -0.105 0.000 1.994 160 H HN -0.176 nan 8.280 nan 0.000 0.638 161 V N 1.709 121.596 119.914 -0.046 0.000 2.577 161 V HA 0.194 4.314 4.120 0.000 0.000 0.294 161 V C -0.051 176.174 176.094 0.218 0.000 1.052 161 V CA -0.479 61.779 62.300 -0.071 0.000 0.891 161 V CB 2.173 33.630 31.823 -0.611 0.000 1.017 161 V HN 0.186 nan 8.190 nan 0.000 0.436 162 T N 5.800 120.488 114.554 0.224 0.000 2.824 162 T HA 0.641 4.991 4.350 0.000 0.000 0.280 162 T C -0.470 174.290 174.700 0.101 0.000 0.995 162 T CA -0.304 61.903 62.100 0.178 0.000 1.009 162 T CB 1.609 70.517 68.868 0.066 0.000 0.955 162 T HN 0.462 nan 8.240 nan 0.000 0.452 163 L N 3.079 124.165 121.223 -0.227 0.000 2.334 163 L HA 0.545 4.885 4.340 0.000 0.000 0.277 163 L C -0.366 176.348 176.870 -0.260 0.000 1.075 163 L CA 0.080 54.509 54.840 -0.685 0.000 0.804 163 L CB 0.708 42.030 42.059 -1.228 0.000 1.174 163 L HN 0.616 nan 8.230 nan 0.000 0.438 164 E N 5.763 125.852 120.200 -0.185 0.000 2.265 164 E HA 0.401 4.751 4.350 0.000 0.000 0.262 164 E C -1.213 175.411 176.600 0.039 0.000 0.889 164 E CA -0.578 55.807 56.400 -0.025 0.000 0.789 164 E CB 1.893 31.595 29.700 0.003 0.000 1.221 164 E HN 0.543 nan 8.360 nan 0.000 0.414 165 L N 2.030 123.327 121.223 0.123 0.000 2.397 165 L HA 0.625 4.965 4.340 0.000 0.000 0.266 165 L C -0.103 176.905 176.870 0.231 0.000 1.040 165 L CA -0.878 54.092 54.840 0.216 0.000 0.800 165 L CB 1.394 43.609 42.059 0.261 0.000 1.324 165 L HN 0.568 nan 8.230 nan 0.000 0.469 166 N N -1.192 117.668 118.700 0.266 0.000 4.104 166 N HA 0.198 4.938 4.740 0.000 0.000 0.214 166 N C -1.784 173.625 175.510 -0.168 0.000 1.270 166 N CA -0.270 52.745 53.050 -0.058 0.000 0.894 166 N CB 1.553 40.017 38.487 -0.038 0.000 1.495 166 N HN 0.558 nan 8.380 nan 0.000 0.506 167 S N 0.564 115.995 115.700 -0.449 0.000 2.568 167 S HA 0.767 5.237 4.470 0.000 0.000 0.293 167 S C -0.445 174.053 174.600 -0.169 0.000 1.089 167 S CA -0.684 57.348 58.200 -0.281 0.000 0.945 167 S CB 0.569 63.504 63.200 -0.443 0.000 1.077 167 S HN 0.535 nan 8.310 nan 0.000 0.485 168 I N 1.118 121.651 120.570 -0.061 0.000 3.336 168 I HA 0.493 4.663 4.170 0.000 0.000 0.323 168 I C 1.012 177.133 176.117 0.008 0.000 1.520 168 I CA -0.414 60.870 61.300 -0.027 0.000 0.959 168 I CB -0.207 37.804 38.000 0.020 0.000 1.463 168 I HN 0.816 nan 8.210 nan 0.000 0.571 169 G N 3.162 111.962 108.800 0.000 0.000 2.713 169 G HA2 -0.461 3.499 3.960 0.000 0.000 0.368 169 G HA3 -0.461 3.499 3.960 0.000 0.000 0.368 169 G C 0.425 175.350 174.900 0.041 0.000 1.095 169 G CA 2.304 47.418 45.100 0.024 0.000 0.935 169 G HN 1.061 nan 8.290 nan 0.000 0.696 170 S N -2.871 112.859 115.700 0.049 0.000 4.006 170 S HA 0.534 5.004 4.470 0.000 0.000 0.292 170 S C 1.247 175.876 174.600 0.050 0.000 1.069 170 S CA 0.276 58.510 58.200 0.057 0.000 1.237 170 S CB 0.304 63.535 63.200 0.053 0.000 1.706 170 S HN 0.670 nan 8.310 nan 0.000 0.569 171 L N 1.228 122.477 121.223 0.043 0.000 2.007 171 L HA 0.117 4.457 4.340 0.000 0.000 0.205 171 L C 2.793 179.664 176.870 0.002 0.000 1.073 171 L CA 1.693 56.549 54.840 0.027 0.000 0.744 171 L CB -0.896 41.180 42.059 0.027 0.000 0.898 171 L HN 0.563 nan 8.230 nan 0.000 0.435 172 E N 0.813 121.015 120.200 0.003 0.000 2.049 172 E HA -0.246 4.104 4.350 0.000 0.000 0.198 172 E C 2.193 178.731 176.600 -0.103 0.000 1.007 172 E CA 1.643 58.022 56.400 -0.035 0.000 0.809 172 E CB -0.553 29.168 29.700 0.034 0.000 0.749 172 E HN 0.417 nan 8.360 nan 0.000 0.450 173 A N 0.250 123.071 122.820 0.002 0.000 2.148 173 A HA -0.262 4.058 4.320 0.000 0.000 0.222 173 A C 1.845 179.434 177.584 0.009 0.000 1.161 173 A CA 1.944 54.003 52.037 0.036 0.000 0.662 173 A CB -0.331 18.709 19.000 0.067 0.000 0.799 173 A HN 0.167 nan 8.150 nan 0.000 0.466 174 R N -1.925 118.574 120.500 -0.001 0.000 2.167 174 R HA 0.291 4.631 4.340 0.000 0.000 0.195 174 R C 2.064 178.341 176.300 -0.038 0.000 1.027 174 R CA 0.662 56.803 56.100 0.068 0.000 1.114 174 R CB -0.226 30.115 30.300 0.070 0.000 1.075 174 R HN 0.306 nan 8.270 nan 0.000 0.538 175 A N 1.136 123.907 122.820 -0.082 0.000 2.264 175 A HA -0.033 4.287 4.320 0.000 0.000 0.207 175 A C 0.720 178.194 177.584 -0.184 0.000 1.196 175 A CA 1.086 53.062 52.037 -0.102 0.000 0.778 175 A CB -0.367 18.594 19.000 -0.065 0.000 0.779 175 A HN 0.272 nan 8.150 nan 0.000 0.483 176 N N -3.137 115.359 118.700 -0.341 0.000 2.211 176 N HA 0.101 4.841 4.740 0.000 0.000 0.216 176 N C 0.614 175.828 175.510 -0.493 0.000 1.240 176 N CA -0.030 52.639 53.050 -0.635 0.000 0.895 176 N CB 0.163 37.731 38.487 -1.531 0.000 1.102 176 N HN 0.441 nan 8.380 nan 0.000 0.498 177 Y N 2.894 122.955 120.300 -0.398 0.000 2.493 177 Y HA 0.274 4.824 4.550 0.000 0.000 0.275 177 Y C 1.929 177.787 175.900 -0.070 0.000 1.183 177 Y CA -0.293 57.730 58.100 -0.128 0.000 1.258 177 Y CB -0.154 38.273 38.460 -0.054 0.000 1.108 177 Y HN -0.060 nan 8.280 nan 0.000 0.521 178 R N 1.095 121.468 120.500 -0.212 0.000 2.097 178 R HA -0.190 4.150 4.340 0.000 0.000 0.236 178 R C 0.091 176.231 176.300 -0.267 0.000 1.135 178 R CA 1.837 57.795 56.100 -0.236 0.000 0.934 178 R CB -2.098 28.122 30.300 -0.133 0.000 0.846 178 R HN 0.533 nan 8.270 nan 0.000 0.431 179 D N 1.780 122.084 120.400 -0.160 0.000 2.563 179 D HA 0.212 4.852 4.640 0.000 0.000 0.229 179 D C 0.064 176.274 176.300 -0.150 0.000 1.159 179 D CA 0.961 54.896 54.000 -0.108 0.000 0.869 179 D CB 0.688 41.472 40.800 -0.027 0.000 1.203 179 D HN 0.635 nan 8.370 nan 0.000 0.478 226 G N -0.683 107.737 108.800 -0.633 0.000 2.269 226 G HA2 -0.341 3.619 3.960 0.000 0.000 0.277 226 G HA3 -0.341 3.619 3.960 0.000 0.000 0.277 226 G C 0.771 175.503 174.900 -0.280 0.000 1.008 226 G CA 0.972 45.826 45.100 -0.409 0.000 0.774 226 G HN 0.542 nan 8.290 nan 0.000 0.511 227 D N -0.566 119.650 120.400 -0.308 0.000 2.088 227 D HA -0.158 4.482 4.640 0.000 0.000 0.191 227 D C 1.865 178.131 176.300 -0.057 0.000 0.992 227 D CA 1.518 55.442 54.000 -0.126 0.000 0.831 227 D CB -0.352 40.420 40.800 -0.046 0.000 0.973 227 D HN 0.469 nan 8.370 nan 0.000 0.447 228 Y N 0.863 121.091 120.300 -0.120 0.000 1.956 228 Y HA -0.221 4.329 4.550 0.000 0.000 0.258 228 Y C 0.976 176.846 175.900 -0.050 0.000 1.152 228 Y CA 1.017 59.091 58.100 -0.043 0.000 1.093 228 Y CB -0.609 37.854 38.460 0.004 0.000 0.945 228 Y HN -0.076 nan 8.280 nan 0.000 0.488 229 L N 2.641 123.944 121.223 0.134 0.000 3.581 229 L HA -0.256 4.084 4.340 0.000 0.000 0.539 229 L C 0.116 177.013 176.870 0.044 0.000 1.001 229 L CA 0.570 55.441 54.840 0.053 0.000 1.082 229 L CB -1.009 41.032 42.059 -0.030 0.000 0.853 229 L HN 0.501 nan 8.230 nan 0.000 0.683 230 D N 2.450 122.895 120.400 0.076 0.000 2.370 230 D HA -0.129 4.511 4.640 0.000 0.000 0.235 230 D C 0.873 177.194 176.300 0.034 0.000 1.228 230 D CA 0.372 54.401 54.000 0.048 0.000 0.884 230 D CB 0.611 41.450 40.800 0.066 0.000 1.201 230 D HN 0.656 nan 8.370 nan 0.000 0.456 231 E N 0.511 120.726 120.200 0.025 0.000 2.033 231 E HA -0.269 4.081 4.350 0.000 0.000 0.199 231 E C 1.783 178.416 176.600 0.055 0.000 1.011 231 E CA 2.064 58.483 56.400 0.032 0.000 0.815 231 E CB -0.289 29.425 29.700 0.023 0.000 0.755 231 E HN 0.642 nan 8.360 nan 0.000 0.451 232 E N -0.382 119.852 120.200 0.058 0.000 2.339 232 E HA -0.190 4.160 4.350 0.000 0.000 0.201 232 E C 2.016 178.683 176.600 0.112 0.000 1.015 232 E CA 1.069 57.517 56.400 0.079 0.000 0.841 232 E CB -0.084 29.654 29.700 0.064 0.000 0.754 232 E HN 0.149 nan 8.360 nan 0.000 0.508 233 S N 0.503 116.257 115.700 0.091 0.000 2.371 233 S HA -0.074 4.396 4.470 0.000 0.000 0.221 233 S C 1.815 176.510 174.600 0.158 0.000 1.036 233 S CA 0.789 59.052 58.200 0.105 0.000 0.965 233 S CB -0.002 63.230 63.200 0.054 0.000 0.845 233 S HN 0.334 nan 8.310 nan 0.000 0.475 234 R N 1.602 122.172 120.500 0.116 0.000 2.236 234 R HA 0.162 4.502 4.340 0.000 0.000 0.208 234 R C 1.993 178.391 176.300 0.164 0.000 1.036 234 R CA 0.962 57.151 56.100 0.147 0.000 1.001 234 R CB -0.241 30.108 30.300 0.081 0.000 0.896 234 R HN 0.455 nan 8.270 nan 0.000 0.464 235 E N 1.408 121.687 120.200 0.133 0.000 2.016 235 E HA -0.254 4.096 4.350 0.000 0.000 0.190 235 E C 1.728 178.397 176.600 0.115 0.000 0.985 235 E CA 1.133 57.594 56.400 0.101 0.000 0.802 235 E CB -0.148 29.604 29.700 0.086 0.000 0.762 235 E HN 0.557 nan 8.360 nan 0.000 0.448 236 H N -0.996 118.115 119.070 0.068 0.000 2.387 236 H HA -0.137 4.419 4.556 0.000 0.000 0.299 236 H C 1.805 177.174 175.328 0.069 0.000 1.090 236 H CA 1.922 58.005 56.048 0.057 0.000 1.332 236 H CB -0.171 29.634 29.762 0.071 0.000 1.386 236 H HN 0.244 nan 8.280 nan 0.000 0.516 237 F N 0.448 120.476 119.950 0.130 0.000 2.206 237 F HA 0.048 4.575 4.527 0.000 0.000 0.298 237 F C 2.383 178.163 175.800 -0.033 0.000 1.090 237 F CA 1.055 59.087 58.000 0.053 0.000 1.323 237 F CB -0.628 38.408 39.000 0.060 0.000 1.028 237 F HN 0.265 nan 8.300 nan 0.000 0.492 238 A N 0.269 123.111 122.820 0.036 0.000 1.873 238 A HA -0.015 4.305 4.320 0.000 0.000 0.215 238 A C 2.472 179.955 177.584 -0.168 0.000 1.186 238 A CA 1.506 53.508 52.037 -0.058 0.000 0.616 238 A CB -1.793 17.230 19.000 0.038 0.000 0.823 238 A HN 0.454 nan 8.150 nan 0.000 0.442 239 G N -0.582 108.131 108.800 -0.146 0.000 2.479 239 G HA2 -0.109 3.851 3.960 0.000 0.000 0.220 239 G HA3 -0.109 3.851 3.960 0.000 0.000 0.220 239 G C 1.431 176.171 174.900 -0.268 0.000 1.115 239 G CA 1.296 46.287 45.100 -0.181 0.000 0.757 239 G HN 0.498 nan 8.290 nan 0.000 0.560 240 L N -0.214 120.789 121.223 -0.367 0.000 2.202 240 L HA 0.230 4.570 4.340 0.000 0.000 0.205 240 L C 2.497 179.053 176.870 -0.524 0.000 1.083 240 L CA 1.014 55.598 54.840 -0.427 0.000 0.790 240 L CB -0.418 41.377 42.059 -0.441 0.000 0.942 240 L HN 0.144 nan 8.230 nan 0.000 0.452 241 C N 0.444 119.360 119.300 -0.639 0.000 2.437 241 C HA -0.076 4.384 4.460 0.000 0.000 0.283 241 C C 2.609 177.376 174.990 -0.372 0.000 1.424 241 C CA 0.996 59.594 59.018 -0.699 0.000 1.782 241 C CB -1.144 26.259 27.740 -0.561 0.000 1.833 241 C HN 0.651 nan 8.230 nan 0.000 0.532 242 K N 0.068 120.313 120.400 -0.259 0.000 2.044 242 K HA 0.014 4.334 4.320 0.000 0.000 0.204 242 K C 1.699 178.209 176.600 -0.150 0.000 1.045 242 K CA 0.931 57.130 56.287 -0.146 0.000 0.951 242 K CB -0.651 31.783 32.500 -0.110 0.000 0.738 242 K HN 0.092 nan 8.250 nan 0.000 0.443 243 L N 1.467 122.581 121.223 -0.182 0.000 2.051 243 L HA -0.157 4.183 4.340 0.000 0.000 0.214 243 L C 2.363 179.134 176.870 -0.165 0.000 1.076 243 L CA 1.314 56.059 54.840 -0.158 0.000 0.758 243 L CB -0.966 40.988 42.059 -0.174 0.000 0.890 243 L HN 0.210 nan 8.230 nan 0.000 0.433 244 L N -0.825 120.250 121.223 -0.247 0.000 2.187 244 L HA -0.188 4.152 4.340 0.000 0.000 0.213 244 L C 2.475 179.280 176.870 -0.109 0.000 1.100 244 L CA 1.530 56.219 54.840 -0.251 0.000 0.765 244 L CB -0.611 41.144 42.059 -0.507 0.000 0.904 244 L HN 0.406 nan 8.230 nan 0.000 0.437 245 E N -1.514 118.648 120.200 -0.063 0.000 2.033 245 E HA -0.089 4.261 4.350 0.000 0.000 0.189 245 E C 2.040 178.635 176.600 -0.009 0.000 0.979 245 E CA 1.169 57.582 56.400 0.022 0.000 0.802 245 E CB -0.203 29.527 29.700 0.050 0.000 0.763 245 E HN 0.350 nan 8.360 nan 0.000 0.449 246 S N 1.030 116.710 115.700 -0.033 0.000 2.488 246 S HA -0.137 4.333 4.470 0.000 0.000 0.246 246 S C 1.776 176.357 174.600 -0.031 0.000 0.992 246 S CA 0.931 59.112 58.200 -0.033 0.000 0.963 246 S CB -0.085 63.088 63.200 -0.044 0.000 0.754 246 S HN 0.325 nan 8.310 nan 0.000 0.519 247 A N 0.192 122.990 122.820 -0.036 0.000 2.303 247 A HA 0.557 4.877 4.320 0.000 0.000 0.217 247 A C 1.565 179.144 177.584 -0.009 0.000 1.205 247 A CA 0.495 52.513 52.037 -0.031 0.000 0.875 247 A CB -0.477 18.493 19.000 -0.051 0.000 0.910 247 A HN 0.854 nan 8.150 nan 0.000 0.501 248 G N -0.175 108.627 108.800 0.004 0.000 2.198 248 G HA2 -0.234 3.726 3.960 0.000 0.000 0.260 248 G HA3 -0.234 3.726 3.960 0.000 0.000 0.260 248 G C 0.009 174.935 174.900 0.043 0.000 1.025 248 G CA 0.454 45.567 45.100 0.021 0.000 0.769 248 G HN 0.498 nan 8.290 nan 0.000 0.507 249 I N 1.287 121.886 120.570 0.049 0.000 2.297 249 I HA 0.469 4.639 4.170 0.000 0.000 0.291 249 I C 1.095 177.286 176.117 0.124 0.000 1.033 249 I CA -0.391 60.958 61.300 0.081 0.000 1.253 249 I CB 1.378 39.402 38.000 0.040 0.000 1.396 249 I HN 0.300 nan 8.210 nan 0.000 0.476 250 A N 8.028 130.917 122.820 0.114 0.000 2.473 250 A HA 0.223 4.543 4.320 0.000 0.000 0.282 250 A C -0.471 177.165 177.584 0.087 0.000 1.163 250 A CA 0.148 52.233 52.037 0.081 0.000 0.827 250 A CB -0.636 18.392 19.000 0.047 0.000 1.098 250 A HN 0.657 nan 8.150 nan 0.000 0.515 251 Y N -0.018 120.226 120.300 -0.092 0.000 2.602 251 Y HA 0.835 5.385 4.550 0.000 0.000 0.330 251 Y C -0.173 175.679 175.900 -0.079 0.000 1.114 251 Y CA -1.419 56.604 58.100 -0.128 0.000 1.182 251 Y CB 1.261 39.620 38.460 -0.168 0.000 1.305 251 Y HN 0.202 nan 8.280 nan 0.000 0.502 252 T N 2.645 117.202 114.554 0.004 0.000 3.038 252 T HA 0.367 4.717 4.350 0.000 0.000 0.344 252 T C -0.850 173.897 174.700 0.078 0.000 1.054 252 T CA -0.602 61.468 62.100 -0.049 0.000 1.092 252 T CB 0.190 69.034 68.868 -0.040 0.000 1.031 252 T HN 0.661 nan 8.240 nan 0.000 0.482 253 V N 3.548 123.547 119.914 0.141 0.000 2.999 253 V HA 0.357 4.477 4.120 0.000 0.000 0.307 253 V C 0.527 176.672 176.094 0.086 0.000 1.084 253 V CA -0.269 62.156 62.300 0.208 0.000 1.155 253 V CB 0.607 32.598 31.823 0.279 0.000 0.975 253 V HN 0.951 nan 8.190 nan 0.000 0.490 254 N N 1.775 120.511 118.700 0.060 0.000 2.697 254 N HA 0.195 4.935 4.740 0.000 0.000 0.271 254 N C -0.129 175.377 175.510 -0.006 0.000 1.149 254 N CA -0.456 52.606 53.050 0.019 0.000 0.939 254 N CB 1.479 39.978 38.487 0.020 0.000 1.534 254 N HN 0.540 nan 8.380 nan 0.000 0.556 255 Q N 1.367 121.153 119.800 -0.023 0.000 2.488 255 Q HA 0.147 4.487 4.340 0.000 0.000 0.211 255 Q C 0.377 176.370 176.000 -0.010 0.000 0.967 255 Q CA 0.911 56.690 55.803 -0.041 0.000 0.926 255 Q CB 0.219 28.924 28.738 -0.055 0.000 0.992 255 Q HN 0.469 nan 8.270 nan 0.000 0.506 256 R N 0.258 120.761 120.500 0.004 0.000 2.568 256 R HA 0.168 4.508 4.340 0.000 0.000 0.288 256 R C -0.567 175.741 176.300 0.013 0.000 1.077 256 R CA -0.147 55.962 56.100 0.015 0.000 1.102 256 R CB 0.401 30.711 30.300 0.017 0.000 1.278 256 R HN 0.040 nan 8.270 nan 0.000 0.560 257 L N 1.901 123.128 121.223 0.006 0.000 2.277 257 L HA 0.421 4.761 4.340 0.000 0.000 0.284 257 L C -0.880 175.991 176.870 0.002 0.000 1.028 257 L CA -0.420 54.423 54.840 0.005 0.000 0.835 257 L CB 1.363 43.425 42.059 0.004 0.000 1.215 257 L HN -0.122 nan 8.230 nan 0.000 0.425 258 V N 5.505 125.426 119.914 0.011 0.000 2.715 258 V HA 0.624 4.744 4.120 0.000 0.000 0.310 258 V C -0.045 176.065 176.094 0.027 0.000 1.054 258 V CA -1.007 61.306 62.300 0.022 0.000 0.928 258 V CB 2.388 34.230 31.823 0.032 0.000 1.007 258 V HN 0.596 nan 8.190 nan 0.000 0.437 259 R N 2.111 122.645 120.500 0.057 0.000 2.407 259 R HA 0.421 4.761 4.340 0.000 0.000 0.303 259 R C 0.991 177.341 176.300 0.083 0.000 0.981 259 R CA -0.517 55.645 56.100 0.104 0.000 0.905 259 R CB 1.133 31.589 30.300 0.260 0.000 1.099 259 R HN 0.929 nan 8.270 nan 0.000 0.459 260 G N 2.325 111.158 108.800 0.054 0.000 3.155 260 G HA2 0.068 4.028 3.960 0.000 0.000 0.213 260 G HA3 0.068 4.028 3.960 0.000 0.000 0.213 260 G C 0.052 174.933 174.900 -0.032 0.000 1.196 260 G CA 0.203 45.313 45.100 0.017 0.000 0.846 260 G HN 0.169 nan 8.290 nan 0.000 0.516 261 L N 0.682 121.844 121.223 -0.102 0.000 2.362 261 L HA 0.385 4.725 4.340 0.000 0.000 0.275 261 L C -1.047 175.566 176.870 -0.428 0.000 0.998 261 L CA -0.676 53.953 54.840 -0.352 0.000 0.820 261 L CB 1.972 43.596 42.059 -0.725 0.000 1.270 261 L HN -0.084 nan 8.230 nan 0.000 0.415 262 D N 3.431 123.650 120.400 -0.301 0.000 3.110 262 D HA 0.174 4.814 4.640 0.000 0.000 0.254 262 D C 0.570 176.807 176.300 -0.106 0.000 1.283 262 D CA 0.163 54.068 54.000 -0.158 0.000 0.944 262 D CB 0.102 40.881 40.800 -0.035 0.000 1.066 262 D HN 0.505 nan 8.370 nan 0.000 0.496 263 Y N -2.550 117.660 120.300 -0.151 0.000 2.610 263 Y HA 0.303 4.853 4.550 0.000 0.000 0.254 263 Y C -0.276 175.638 175.900 0.024 0.000 1.110 263 Y CA -0.994 57.054 58.100 -0.087 0.000 1.238 263 Y CB -0.815 37.555 38.460 -0.150 0.000 1.322 263 Y HN -0.228 nan 8.280 nan 0.000 0.547 264 Y N 4.362 124.787 120.300 0.208 0.000 2.336 264 Y HA 0.272 4.822 4.550 0.000 0.000 0.331 264 Y C 1.018 177.021 175.900 0.172 0.000 1.211 264 Y CA -0.898 57.346 58.100 0.240 0.000 1.346 264 Y CB 0.554 39.080 38.460 0.111 0.000 1.271 264 Y HN 0.361 nan 8.280 nan 0.000 0.538 265 N N 1.135 120.049 118.700 0.356 0.000 3.293 265 N HA 0.323 5.063 4.740 0.000 0.000 0.301 265 N C 0.945 176.536 175.510 0.136 0.000 1.491 265 N CA -0.545 52.621 53.050 0.193 0.000 0.769 265 N CB 0.335 38.907 38.487 0.142 0.000 2.393 265 N HN 0.422 nan 8.380 nan 0.000 0.487 266 R N 0.348 120.884 120.500 0.060 0.000 2.401 266 R HA -0.133 4.207 4.340 0.000 0.000 0.210 266 R C 0.326 176.692 176.300 0.109 0.000 1.054 266 R CA 2.375 58.492 56.100 0.028 0.000 0.789 266 R CB -1.541 28.673 30.300 -0.144 0.000 0.869 266 R HN 0.589 nan 8.270 nan 0.000 0.406 267 T N 1.390 116.044 114.554 0.168 0.000 2.919 267 T HA 0.358 4.708 4.350 0.000 0.000 0.302 267 T C -0.301 174.501 174.700 0.170 0.000 1.031 267 T CA -0.194 62.056 62.100 0.251 0.000 1.127 267 T CB 1.461 70.509 68.868 0.301 0.000 0.952 267 T HN 0.026 nan 8.240 nan 0.000 0.540 268 V N 4.578 124.593 119.914 0.169 0.000 2.697 268 V HA 0.568 4.688 4.120 0.000 0.000 0.300 268 V C -1.029 175.136 176.094 0.118 0.000 1.115 268 V CA -0.964 61.328 62.300 -0.013 0.000 0.912 268 V CB 1.148 32.893 31.823 -0.130 0.000 1.024 268 V HN 0.871 nan 8.190 nan 0.000 0.431 269 F N 1.955 121.851 119.950 -0.090 0.000 2.650 269 F HA 0.940 5.467 4.527 0.000 0.000 0.320 269 F C -0.567 175.213 175.800 -0.033 0.000 1.091 269 F CA -1.026 56.930 58.000 -0.073 0.000 0.962 269 F CB 1.874 40.803 39.000 -0.117 0.000 1.363 269 F HN 0.369 nan 8.300 nan 0.000 0.482 270 E N 0.433 120.697 120.200 0.107 0.000 2.335 270 E HA 0.208 4.558 4.350 0.000 0.000 0.280 270 E C -2.373 174.325 176.600 0.163 0.000 0.918 270 E CA -0.516 55.945 56.400 0.101 0.000 0.765 270 E CB 2.379 32.110 29.700 0.051 0.000 1.218 270 E HN 0.705 nan 8.360 nan 0.000 0.425 271 W N 2.406 123.831 121.300 0.208 0.000 2.329 271 W HA 0.427 5.087 4.660 -0.000 0.000 0.312 271 W C -0.503 176.048 176.519 0.054 0.000 1.054 271 W CA -0.368 57.079 57.345 0.171 0.000 1.245 271 W CB 1.282 30.898 29.460 0.259 0.000 1.255 271 W HN 0.152 nan 8.180 nan 0.000 0.436 272 V N 2.462 122.513 119.914 0.229 0.000 2.881 272 V HA 0.576 4.696 4.120 0.000 0.000 0.316 272 V C 0.141 176.273 176.094 0.063 0.000 1.070 272 V CA -0.877 61.490 62.300 0.112 0.000 0.976 272 V CB 1.738 33.601 31.823 0.068 0.000 1.038 272 V HN 0.432 nan 8.190 nan 0.000 0.446 273 T N 2.159 116.725 114.554 0.019 0.000 2.943 273 T HA 0.388 4.738 4.350 0.000 0.000 0.284 273 T C 0.140 174.846 174.700 0.011 0.000 1.015 273 T CA -0.649 61.448 62.100 -0.005 0.000 1.042 273 T CB 0.646 69.492 68.868 -0.037 0.000 1.055 273 T HN 0.968 nan 8.240 nan 0.000 0.500 282 V N 2.197 122.159 119.914 0.081 0.000 3.125 282 V HA 0.336 4.456 4.120 0.000 0.000 0.249 282 V C 1.237 177.451 176.094 0.201 0.000 1.113 282 V CA 0.745 63.089 62.300 0.074 0.000 1.106 282 V CB 0.579 32.362 31.823 -0.067 0.000 0.768 282 V HN 1.020 nan 8.190 nan 0.000 0.468 283 C N -0.570 118.916 119.300 0.310 0.000 3.090 283 C HA 0.871 5.331 4.460 0.000 0.000 0.305 283 C C -0.701 174.525 174.990 0.393 0.000 1.292 283 C CA 0.007 59.294 59.018 0.449 0.000 1.482 283 C CB 1.104 29.216 27.740 0.620 0.000 1.897 283 C HN 0.528 nan 8.230 nan 0.000 0.469 284 A N 2.238 125.245 122.820 0.310 0.000 2.599 284 A HA 0.944 5.264 4.320 0.000 0.000 0.294 284 A C -0.453 177.060 177.584 -0.117 0.000 1.055 284 A CA 0.340 52.371 52.037 -0.011 0.000 0.683 284 A CB 0.870 19.889 19.000 0.032 0.000 1.278 284 A HN 2.428 nan 8.150 nan 0.000 0.412 285 G N -1.180 107.229 108.800 -0.651 0.000 2.348 285 G HA2 0.899 4.859 3.960 0.000 0.000 0.296 285 G HA3 0.899 4.859 3.960 0.000 0.000 0.296 285 G C -0.120 174.365 174.900 -0.691 0.000 1.258 285 G CA 0.679 45.583 45.100 -0.327 0.000 0.868 285 G HN 2.603 nan 8.290 nan 0.000 0.488 286 G N -1.419 107.346 108.800 -0.057 0.000 2.323 286 G HA2 0.524 4.484 3.960 0.000 0.000 0.291 286 G HA3 0.524 4.484 3.960 0.000 0.000 0.291 286 G C -1.206 173.971 174.900 0.461 0.000 1.278 286 G CA -0.767 44.336 45.100 0.004 0.000 0.860 286 G HN 0.574 nan 8.290 nan 0.000 0.504 287 R N -0.939 119.804 120.500 0.405 0.000 2.546 287 R HA 0.584 4.924 4.340 0.000 0.000 0.266 287 R C -0.855 175.811 176.300 0.609 0.000 1.086 287 R CA -0.336 55.979 56.100 0.358 0.000 1.160 287 R CB 0.840 31.240 30.300 0.168 0.000 1.138 287 R HN 0.896 nan 8.270 nan 0.000 0.567 288 Y N -1.813 118.668 120.300 0.301 0.000 2.882 288 Y HA 0.212 4.762 4.550 0.000 0.000 0.251 288 Y C -0.436 175.569 175.900 0.174 0.000 0.961 288 Y CA -0.737 57.526 58.100 0.273 0.000 1.175 288 Y CB -0.273 38.365 38.460 0.297 0.000 1.155 288 Y HN 0.484 nan 8.280 nan 0.000 0.568 289 D N 1.436 121.894 120.400 0.097 0.000 2.178 289 D HA -0.082 4.558 4.640 0.000 0.000 0.202 289 D C 1.911 178.279 176.300 0.114 0.000 0.974 289 D CA 1.806 55.838 54.000 0.054 0.000 0.841 289 D CB 0.076 40.892 40.800 0.028 0.000 0.953 289 D HN 0.814 nan 8.370 nan 0.000 0.478 290 G N 0.697 109.584 108.800 0.144 0.000 2.777 290 G HA2 -0.086 3.874 3.960 0.000 0.000 0.211 290 G HA3 -0.086 3.874 3.960 0.000 0.000 0.211 290 G C 1.553 176.536 174.900 0.139 0.000 1.149 290 G CA -0.146 45.029 45.100 0.125 0.000 0.785 290 G HN 0.142 nan 8.290 nan 0.000 0.536 291 L N 1.207 122.552 121.223 0.204 0.000 2.079 291 L HA -0.029 4.311 4.340 0.000 0.000 0.210 291 L C 2.750 179.691 176.870 0.118 0.000 1.081 291 L CA 1.430 56.370 54.840 0.166 0.000 0.752 291 L CB -0.504 41.664 42.059 0.182 0.000 0.896 291 L HN 0.075 nan 8.230 nan 0.000 0.433 292 V N -0.373 119.635 119.914 0.157 0.000 2.490 292 V HA -0.281 3.839 4.120 0.000 0.000 0.250 292 V C 2.548 178.664 176.094 0.036 0.000 1.061 292 V CA 1.979 64.327 62.300 0.079 0.000 1.064 292 V CB -0.682 31.192 31.823 0.085 0.000 0.670 292 V HN 0.605 nan 8.190 nan 0.000 0.461 293 E N -0.065 120.168 120.200 0.055 0.000 2.042 293 E HA -0.201 4.149 4.350 0.000 0.000 0.189 293 E C 2.244 178.857 176.600 0.022 0.000 0.974 293 E CA 0.534 56.956 56.400 0.036 0.000 0.806 293 E CB -0.173 29.556 29.700 0.049 0.000 0.769 293 E HN 0.546 nan 8.360 nan 0.000 0.451 294 Q N 0.074 119.896 119.800 0.037 0.000 2.585 294 Q HA -0.144 4.196 4.340 0.000 0.000 0.219 294 Q C 0.568 176.569 176.000 0.003 0.000 0.984 294 Q CA 0.575 56.395 55.803 0.028 0.000 0.915 294 Q CB 0.229 28.997 28.738 0.050 0.000 0.967 294 Q HN 0.219 nan 8.270 nan 0.000 0.530 295 L N -1.783 119.433 121.223 -0.013 0.000 3.135 295 L HA 0.292 4.632 4.340 0.000 0.000 0.279 295 L C 0.817 177.656 176.870 -0.051 0.000 1.200 295 L CA 0.906 55.720 54.840 -0.043 0.000 1.016 295 L CB 1.121 43.141 42.059 -0.064 0.000 1.391 295 L HN 0.184 nan 8.230 nan 0.000 0.588 296 G N -1.160 107.617 108.800 -0.038 0.000 2.148 296 G HA2 -0.097 3.863 3.960 0.000 0.000 0.203 296 G HA3 -0.097 3.863 3.960 0.000 0.000 0.203 296 G C 0.501 175.367 174.900 -0.056 0.000 0.993 296 G CA -0.193 44.878 45.100 -0.048 0.000 0.661 296 G HN 0.651 nan 8.290 nan 0.000 0.518 297 G N -0.942 107.833 108.800 -0.043 0.000 2.568 297 G HA2 0.617 4.577 3.960 0.000 0.000 0.313 297 G HA3 0.617 4.577 3.960 0.000 0.000 0.313 297 G C -0.280 174.615 174.900 -0.008 0.000 1.227 297 G CA -0.963 44.110 45.100 -0.045 0.000 0.979 297 G HN 0.231 nan 8.290 nan 0.000 0.486 298 R N 0.657 121.163 120.500 0.011 0.000 2.402 298 R HA 0.269 4.609 4.340 0.000 0.000 0.331 298 R C 0.914 177.279 176.300 0.108 0.000 1.040 298 R CA -0.120 56.031 56.100 0.085 0.000 0.980 298 R CB -0.050 30.376 30.300 0.210 0.000 0.967 298 R HN 0.699 nan 8.270 nan 0.000 0.440 299 A N 3.225 126.095 122.820 0.082 0.000 2.615 299 A HA -0.004 4.316 4.320 0.000 0.000 0.240 299 A C 0.622 178.261 177.584 0.091 0.000 1.003 299 A CA 1.045 53.131 52.037 0.082 0.000 0.778 299 A CB 0.056 19.098 19.000 0.070 0.000 0.907 299 A HN 0.661 nan 8.150 nan 0.000 0.507 300 T N 3.836 118.449 114.554 0.098 0.000 2.932 300 T HA 0.637 4.987 4.350 0.000 0.000 0.318 300 T C -3.160 171.601 174.700 0.101 0.000 1.265 300 T CA -1.324 60.834 62.100 0.097 0.000 1.036 300 T CB 1.567 70.505 68.868 0.116 0.000 1.209 300 T HN 0.386 nan 8.240 nan 0.000 0.484 301 P HA 0.604 nan 4.420 nan 0.000 0.272 301 P C -1.469 175.807 177.300 -0.041 0.000 1.230 301 P CA -0.288 62.818 63.100 0.010 0.000 0.788 301 P CB 0.665 32.369 31.700 0.007 0.000 0.949 302 A N 0.688 123.366 122.820 -0.238 0.000 2.594 302 A HA 0.636 4.956 4.320 0.000 0.000 0.296 302 A C -1.423 175.710 177.584 -0.750 0.000 1.056 302 A CA -0.466 51.221 52.037 -0.585 0.000 0.693 302 A CB 0.916 19.448 19.000 -0.779 0.000 1.278 302 A HN 0.274 nan 8.150 nan 0.000 0.408 303 V N -0.754 118.840 119.914 -0.534 0.000 3.114 303 V HA 1.040 5.160 4.120 0.000 0.000 0.308 303 V C 0.344 176.512 176.094 0.123 0.000 1.168 303 V CA -0.089 62.151 62.300 -0.101 0.000 1.015 303 V CB 1.408 33.286 31.823 0.090 0.000 1.050 303 V HN 2.278 nan 8.190 nan 0.000 0.433 304 G N 0.742 109.818 108.800 0.460 0.000 2.488 304 G HA2 0.879 4.839 3.960 0.000 0.000 0.301 304 G HA3 0.879 4.839 3.960 0.000 0.000 0.301 304 G C -1.723 173.526 174.900 0.582 0.000 1.339 304 G CA -0.012 45.350 45.100 0.436 0.000 0.803 304 G HN 1.868 nan 8.290 nan 0.000 0.482 305 F N -2.501 117.665 119.950 0.360 0.000 2.807 305 F HA 0.904 5.431 4.527 0.000 0.000 0.316 305 F C -0.721 175.256 175.800 0.295 0.000 1.162 305 F CA -1.074 57.107 58.000 0.301 0.000 0.910 305 F CB 1.201 40.455 39.000 0.422 0.000 1.314 305 F HN 1.452 nan 8.300 nan 0.000 0.454 306 A N 2.328 125.410 122.820 0.437 0.000 2.549 306 A HA 0.777 5.097 4.320 0.000 0.000 0.297 306 A C -1.713 176.173 177.584 0.503 0.000 1.061 306 A CA -0.638 51.601 52.037 0.337 0.000 0.690 306 A CB 1.986 21.191 19.000 0.341 0.000 1.287 306 A HN 1.216 nan 8.150 nan 0.000 0.402 307 M N 2.050 121.923 119.600 0.455 0.000 2.456 307 M HA 0.647 5.127 4.480 0.000 0.000 0.324 307 M C 0.170 176.655 176.300 0.308 0.000 1.124 307 M CA -0.410 55.136 55.300 0.411 0.000 0.959 307 M CB 1.790 34.658 32.600 0.446 0.000 1.692 307 M HN 0.904 nan 8.290 nan 0.000 0.444 308 G N 4.516 113.472 108.800 0.259 0.000 2.394 308 G HA2 0.363 4.323 3.960 0.000 0.000 0.298 308 G HA3 0.363 4.323 3.960 0.000 0.000 0.298 308 G C 0.516 175.533 174.900 0.195 0.000 1.087 308 G CA -0.515 44.741 45.100 0.260 0.000 1.035 308 G HN 0.929 nan 8.290 nan 0.000 0.420 309 L N 1.748 123.110 121.223 0.231 0.000 2.131 309 L HA -0.114 4.226 4.340 0.000 0.000 0.210 309 L C 2.607 179.460 176.870 -0.027 0.000 1.092 309 L CA 1.117 56.003 54.840 0.076 0.000 0.759 309 L CB -0.069 42.113 42.059 0.205 0.000 0.903 309 L HN 0.461 nan 8.230 nan 0.000 0.435 310 E N -0.252 120.119 120.200 0.284 0.000 2.152 310 E HA -0.129 4.221 4.350 0.000 0.000 0.192 310 E C 2.290 178.984 176.600 0.156 0.000 0.983 310 E CA 0.746 57.344 56.400 0.329 0.000 0.818 310 E CB 0.034 30.105 29.700 0.617 0.000 0.758 310 E HN 0.330 nan 8.360 nan 0.000 0.467 311 R N 0.052 120.627 120.500 0.125 0.000 2.062 311 R HA -0.070 4.270 4.340 0.000 0.000 0.231 311 R C 2.400 178.659 176.300 -0.069 0.000 1.136 311 R CA 1.000 57.122 56.100 0.038 0.000 0.948 311 R CB -0.511 29.809 30.300 0.035 0.000 0.845 311 R HN 0.130 nan 8.270 nan 0.000 0.430 312 L N 0.905 122.064 121.223 -0.106 0.000 2.042 312 L HA -0.188 4.152 4.340 0.000 0.000 0.210 312 L C 2.095 178.792 176.870 -0.288 0.000 1.076 312 L CA 1.571 56.294 54.840 -0.196 0.000 0.749 312 L CB -0.223 41.726 42.059 -0.184 0.000 0.893 312 L HN -0.057 nan 8.230 nan 0.000 0.432 313 V N -0.840 118.843 119.914 -0.384 0.000 2.358 313 V HA -0.249 3.871 4.120 0.000 0.000 0.246 313 V C 2.414 178.338 176.094 -0.284 0.000 1.047 313 V CA 1.487 63.490 62.300 -0.495 0.000 1.035 313 V CB -0.641 30.637 31.823 -0.907 0.000 0.658 313 V HN 0.397 nan 8.190 nan 0.000 0.452 314 L N -0.381 120.749 121.223 -0.156 0.000 2.093 314 L HA -0.080 4.260 4.340 0.000 0.000 0.208 314 L C 2.194 178.991 176.870 -0.122 0.000 1.085 314 L CA 1.778 56.573 54.840 -0.075 0.000 0.755 314 L CB -1.105 40.963 42.059 0.016 0.000 0.904 314 L HN 0.331 nan 8.230 nan 0.000 0.435 315 L N -1.066 120.062 121.223 -0.159 0.000 2.017 315 L HA -0.127 4.213 4.340 0.000 0.000 0.208 315 L C 2.379 179.100 176.870 -0.248 0.000 1.073 315 L CA 1.664 56.387 54.840 -0.195 0.000 0.745 315 L CB -0.830 41.102 42.059 -0.212 0.000 0.894 315 L HN 0.047 nan 8.230 nan 0.000 0.432 316 V N -0.185 119.554 119.914 -0.291 0.000 2.626 316 V HA -0.249 3.871 4.120 0.000 0.000 0.252 316 V C 2.417 178.312 176.094 -0.332 0.000 1.067 316 V CA 1.702 63.774 62.300 -0.381 0.000 1.081 316 V CB -0.696 30.810 31.823 -0.529 0.000 0.686 316 V HN 0.591 nan 8.190 nan 0.000 0.468 317 Q N -0.794 118.873 119.800 -0.222 0.000 2.424 317 Q HA 0.128 4.468 4.340 0.000 0.000 0.204 317 Q C 2.232 178.174 176.000 -0.096 0.000 0.933 317 Q CA 1.008 56.742 55.803 -0.116 0.000 0.929 317 Q CB 0.064 28.769 28.738 -0.056 0.000 1.037 317 Q HN 0.679 nan 8.270 nan 0.000 0.511 318 A N 0.308 123.043 122.820 -0.141 0.000 1.871 318 A HA -0.024 4.296 4.320 0.000 0.000 0.211 318 A C 2.222 179.695 177.584 -0.185 0.000 1.207 318 A CA 0.553 52.507 52.037 -0.139 0.000 0.620 318 A CB -0.385 18.524 19.000 -0.151 0.000 0.860 318 A HN 0.138 nan 8.150 nan 0.000 0.450 319 V N 1.695 121.440 119.914 -0.281 0.000 2.358 319 V HA -0.185 3.935 4.120 0.000 0.000 0.246 319 V C 0.576 176.581 176.094 -0.148 0.000 1.047 319 V CA 1.722 63.821 62.300 -0.335 0.000 1.035 319 V CB -0.959 30.594 31.823 -0.449 0.000 0.658 319 V HN 0.661 nan 8.190 nan 0.000 0.452 320 N N 0.547 119.176 118.700 -0.119 0.000 2.990 320 N HA 0.228 4.968 4.740 0.000 0.000 0.288 320 N C -2.424 173.103 175.510 0.028 0.000 1.624 320 N CA -1.317 51.723 53.050 -0.016 0.000 0.961 320 N CB 1.076 39.580 38.487 0.028 0.000 1.259 320 N HN 0.279 nan 8.380 nan 0.000 0.489 321 P HA -0.149 nan 4.420 nan 0.000 0.229 321 P C 0.836 178.170 177.300 0.057 0.000 1.147 321 P CA 1.193 64.307 63.100 0.023 0.000 0.766 321 P CB 0.280 31.984 31.700 0.007 0.000 0.775 322 E N -2.321 117.929 120.200 0.083 0.000 2.447 322 E HA 0.096 4.446 4.350 0.000 0.000 0.204 322 E C 0.283 176.954 176.600 0.119 0.000 0.977 322 E CA -0.414 56.034 56.400 0.081 0.000 0.950 322 E CB -0.301 29.435 29.700 0.059 0.000 0.975 322 E HN 0.217 nan 8.360 nan 0.000 0.496 323 F N 2.687 122.629 119.950 -0.014 0.000 2.433 323 F HA -0.153 4.374 4.527 -0.000 0.000 0.398 323 F C 0.597 176.393 175.800 -0.007 0.000 1.002 323 F CA 0.857 58.847 58.000 -0.016 0.000 1.053 323 F CB 0.086 39.066 39.000 -0.033 0.000 0.928 323 F HN -0.319 nan 8.300 nan 0.000 0.529 324 K N 3.986 124.257 120.400 -0.214 0.000 2.340 324 K HA 0.837 5.157 4.320 0.000 0.000 0.244 324 K C -1.005 175.446 176.600 -0.248 0.000 0.973 324 K CA -0.631 55.571 56.287 -0.142 0.000 0.828 324 K CB 1.807 34.264 32.500 -0.073 0.000 1.226 324 K HN 0.530 nan 8.250 nan 0.000 0.437 325 A N 1.721 124.469 122.820 -0.119 0.000 2.299 325 A HA 0.467 4.787 4.320 0.000 0.000 0.332 325 A C -1.062 176.489 177.584 -0.056 0.000 1.131 325 A CA -0.735 51.239 52.037 -0.104 0.000 0.844 325 A CB 0.308 19.292 19.000 -0.027 0.000 1.251 325 A HN 0.852 nan 8.150 nan 0.000 0.486 326 D N 1.218 121.591 120.400 -0.046 0.000 2.390 326 D HA 0.359 4.999 4.640 0.000 0.000 0.236 326 D C -2.268 174.040 176.300 0.013 0.000 1.189 326 D CA 0.148 54.137 54.000 -0.018 0.000 0.887 326 D CB -0.202 40.590 40.800 -0.013 0.000 1.198 326 D HN 0.294 nan 8.370 nan 0.000 0.444 327 P HA -0.001 nan 4.420 nan 0.000 0.272 327 P C 0.726 178.063 177.300 0.062 0.000 1.230 327 P CA -0.474 62.663 63.100 0.061 0.000 0.788 327 P CB 0.723 32.466 31.700 0.071 0.000 0.949 328 V N -0.805 119.163 119.914 0.089 0.000 3.306 328 V HA 0.087 4.207 4.120 0.000 0.000 0.264 328 V C 0.412 176.516 176.094 0.016 0.000 1.149 328 V CA 0.769 63.096 62.300 0.045 0.000 1.143 328 V CB -0.434 31.414 31.823 0.041 0.000 0.767 328 V HN 0.154 nan 8.190 nan 0.000 0.476 329 V N 0.915 120.874 119.914 0.075 0.000 2.623 329 V HA 0.476 4.596 4.120 0.000 0.000 0.304 329 V C -0.100 176.055 176.094 0.101 0.000 1.054 329 V CA -0.397 61.948 62.300 0.076 0.000 0.882 329 V CB 1.840 33.740 31.823 0.128 0.000 1.002 329 V HN 0.209 nan 8.190 nan 0.000 0.424 330 D N 2.880 123.325 120.400 0.076 0.000 2.431 330 D HA 0.301 4.941 4.640 0.000 0.000 0.235 330 D C 0.287 176.646 176.300 0.099 0.000 0.980 330 D CA 1.115 55.160 54.000 0.076 0.000 0.912 330 D CB 1.125 41.954 40.800 0.048 0.000 1.056 330 D HN 0.408 nan 8.370 nan 0.000 0.494 331 I N 0.747 121.373 120.570 0.094 0.000 2.447 331 I HA 0.178 4.348 4.170 0.000 0.000 0.287 331 I C -1.227 174.968 176.117 0.131 0.000 1.023 331 I CA -0.959 60.404 61.300 0.105 0.000 1.083 331 I CB 2.108 40.141 38.000 0.054 0.000 1.245 331 I HN -0.187 nan 8.210 nan 0.000 0.434 332 Y N 6.859 127.180 120.300 0.035 0.000 2.335 332 Y HA 0.460 5.010 4.550 0.000 0.000 0.339 332 Y C -0.608 175.275 175.900 -0.029 0.000 0.987 332 Y CA -0.618 57.490 58.100 0.013 0.000 1.140 332 Y CB 1.414 39.908 38.460 0.057 0.000 1.173 332 Y HN 0.452 nan 8.280 nan 0.000 0.486 333 L N 7.553 128.471 121.223 -0.509 0.000 2.282 333 L HA 0.404 4.744 4.340 0.000 0.000 0.287 333 L C -0.978 175.642 176.870 -0.417 0.000 1.075 333 L CA -0.472 54.159 54.840 -0.348 0.000 0.839 333 L CB 0.101 41.991 42.059 -0.283 0.000 1.219 333 L HN 0.449 nan 8.230 nan 0.000 0.434 334 V N 4.616 124.394 119.914 -0.226 0.000 2.649 334 V HA 0.703 4.823 4.120 0.000 0.000 0.292 334 V C 0.361 176.407 176.094 -0.079 0.000 1.055 334 V CA -0.084 62.112 62.300 -0.172 0.000 1.023 334 V CB 1.271 32.972 31.823 -0.204 0.000 0.992 334 V HN 0.869 nan 8.190 nan 0.000 0.480 335 A N 3.725 126.490 122.820 -0.092 0.000 2.577 335 A HA 0.825 5.145 4.320 0.000 0.000 0.297 335 A C -0.415 177.093 177.584 -0.127 0.000 1.060 335 A CA 0.017 52.027 52.037 -0.046 0.000 0.697 335 A CB 1.957 20.915 19.000 -0.071 0.000 1.281 335 A HN 1.076 nan 8.150 nan 0.000 0.402 336 S N 0.685 116.338 115.700 -0.079 0.000 2.851 336 S HA 0.987 5.457 4.470 0.000 0.000 0.313 336 S C 0.493 175.076 174.600 -0.030 0.000 1.163 336 S CA 0.162 58.260 58.200 -0.170 0.000 0.850 336 S CB 0.796 63.751 63.200 -0.408 0.000 1.245 336 S HN 2.869 nan 8.310 nan 0.000 0.558 337 G N -0.131 108.655 108.800 -0.024 0.000 2.828 337 G HA2 0.421 4.381 3.960 0.000 0.000 0.463 337 G HA3 0.421 4.381 3.960 0.000 0.000 0.463 337 G C -0.093 174.805 174.900 -0.002 0.000 1.394 337 G CA -0.301 44.807 45.100 0.013 0.000 0.862 337 G HN 1.891 nan 8.290 nan 0.000 0.540 338 A N -0.128 122.696 122.820 0.007 0.000 2.301 338 A HA 0.681 5.001 4.320 0.000 0.000 0.298 338 A C 0.714 178.301 177.584 0.005 0.000 1.185 338 A CA 1.010 53.049 52.037 0.003 0.000 0.830 338 A CB 0.348 19.351 19.000 0.005 0.000 1.112 338 A HN 1.933 nan 8.150 nan 0.000 0.508 339 D N 0.991 121.393 120.400 0.002 0.000 2.835 339 D HA -0.156 4.484 4.640 0.000 0.000 0.230 339 D C 0.983 177.286 176.300 0.004 0.000 1.130 339 D CA 1.912 55.915 54.000 0.004 0.000 0.738 339 D CB -1.680 39.123 40.800 0.005 0.000 1.090 339 D HN 0.785 nan 8.370 nan 0.000 0.433 340 T N -4.636 109.920 114.554 0.002 0.000 3.044 340 T HA 0.051 4.401 4.350 0.000 0.000 0.250 340 T C 1.669 176.367 174.700 -0.004 0.000 1.081 340 T CA 0.066 62.167 62.100 0.002 0.000 1.040 340 T CB 0.329 69.199 68.868 0.003 0.000 0.962 340 T HN 0.160 nan 8.240 nan 0.000 0.506 341 Q N 1.787 121.588 119.800 0.001 0.000 1.935 341 Q HA -0.147 4.193 4.340 0.000 0.000 0.212 341 Q C 2.605 178.614 176.000 0.014 0.000 1.008 341 Q CA 2.161 57.971 55.803 0.013 0.000 0.868 341 Q CB -0.617 28.133 28.738 0.019 0.000 0.946 341 Q HN 0.527 nan 8.270 nan 0.000 0.418 342 S N 0.606 116.311 115.700 0.009 0.000 2.400 342 S HA -0.175 4.295 4.470 0.000 0.000 0.232 342 S C 1.953 176.554 174.600 0.002 0.000 1.025 342 S CA 0.999 59.203 58.200 0.007 0.000 0.993 342 S CB -0.308 62.894 63.200 0.003 0.000 0.808 342 S HN 0.498 nan 8.310 nan 0.000 0.478 343 A N 1.720 124.540 122.820 -0.001 0.000 1.858 343 A HA 0.086 4.406 4.320 0.000 0.000 0.216 343 A C 2.409 179.986 177.584 -0.012 0.000 1.190 343 A CA 1.755 53.789 52.037 -0.004 0.000 0.617 343 A CB -1.275 17.724 19.000 -0.002 0.000 0.827 343 A HN 0.525 nan 8.150 nan 0.000 0.443 344 A N -1.158 121.651 122.820 -0.020 0.000 1.908 344 A HA -0.170 4.150 4.320 0.000 0.000 0.218 344 A C 2.258 179.816 177.584 -0.044 0.000 1.181 344 A CA 2.142 54.153 52.037 -0.044 0.000 0.627 344 A CB -0.478 18.480 19.000 -0.070 0.000 0.818 344 A HN 0.532 nan 8.150 nan 0.000 0.445 345 M N -0.805 118.786 119.600 -0.016 0.000 2.254 345 M HA 0.003 4.483 4.480 0.000 0.000 0.265 345 M C 2.243 178.539 176.300 -0.007 0.000 1.066 345 M CA 1.312 56.613 55.300 0.002 0.000 1.123 345 M CB -0.165 32.458 32.600 0.040 0.000 1.388 345 M HN 0.443 nan 8.290 nan 0.000 0.425 346 A N -0.276 122.540 122.820 -0.007 0.000 1.898 346 A HA -0.123 4.197 4.320 0.000 0.000 0.216 346 A C 1.974 179.550 177.584 -0.012 0.000 1.181 346 A CA 1.279 53.312 52.037 -0.007 0.000 0.620 346 A CB -0.899 18.098 19.000 -0.005 0.000 0.819 346 A HN 0.481 nan 8.150 nan 0.000 0.442 347 L N -0.066 121.147 121.223 -0.017 0.000 2.046 347 L HA -0.070 4.270 4.340 0.000 0.000 0.208 347 L C 2.637 179.492 176.870 -0.025 0.000 1.077 347 L CA 2.127 56.955 54.840 -0.019 0.000 0.747 347 L CB -0.849 41.196 42.059 -0.024 0.000 0.896 347 L HN 0.350 nan 8.230 nan 0.000 0.432 348 A N -0.709 122.089 122.820 -0.036 0.000 1.883 348 A HA -0.194 4.126 4.320 0.000 0.000 0.217 348 A C 2.135 179.702 177.584 -0.027 0.000 1.186 348 A CA 1.784 53.795 52.037 -0.043 0.000 0.624 348 A CB -0.609 18.356 19.000 -0.060 0.000 0.822 348 A HN 0.542 nan 8.150 nan 0.000 0.444 349 E N -0.421 119.768 120.200 -0.018 0.000 2.051 349 E HA -0.195 4.155 4.350 0.000 0.000 0.192 349 E C 2.199 178.793 176.600 -0.010 0.000 0.991 349 E CA 0.881 57.273 56.400 -0.012 0.000 0.799 349 E CB -0.492 29.203 29.700 -0.008 0.000 0.748 349 E HN 0.503 nan 8.360 nan 0.000 0.449 350 R N 1.139 121.633 120.500 -0.009 0.000 2.097 350 R HA -0.144 4.196 4.340 0.000 0.000 0.236 350 R C 2.555 178.852 176.300 -0.004 0.000 1.135 350 R CA 1.331 57.428 56.100 -0.005 0.000 0.934 350 R CB -0.850 29.447 30.300 -0.005 0.000 0.846 350 R HN 0.211 nan 8.270 nan 0.000 0.431 351 L N 0.244 121.464 121.223 -0.006 0.000 2.187 351 L HA -0.161 4.179 4.340 0.000 0.000 0.213 351 L C 2.812 179.680 176.870 -0.003 0.000 1.100 351 L CA 1.329 56.168 54.840 -0.002 0.000 0.765 351 L CB -0.364 41.692 42.059 -0.005 0.000 0.904 351 L HN 0.217 nan 8.230 nan 0.000 0.437 352 R N -0.141 120.354 120.500 -0.008 0.000 2.073 352 R HA -0.121 4.219 4.340 0.000 0.000 0.229 352 R C 1.863 178.160 176.300 -0.004 0.000 1.120 352 R CA 1.349 57.444 56.100 -0.008 0.000 0.967 352 R CB -0.246 30.046 30.300 -0.013 0.000 0.862 352 R HN 0.380 nan 8.270 nan 0.000 0.436 353 D N 0.543 120.941 120.400 -0.003 0.000 2.144 353 D HA -0.133 4.507 4.640 0.000 0.000 0.200 353 D C 1.540 177.841 176.300 0.002 0.000 0.978 353 D CA 1.191 55.191 54.000 -0.000 0.000 0.833 353 D CB -0.037 40.763 40.800 -0.000 0.000 0.961 353 D HN 0.364 nan 8.370 nan 0.000 0.470 354 E N -0.158 120.044 120.200 0.003 0.000 2.216 354 E HA 0.048 4.398 4.350 0.000 0.000 0.192 354 E C 0.644 177.248 176.600 0.007 0.000 0.988 354 E CA 0.367 56.771 56.400 0.006 0.000 0.834 354 E CB 0.366 30.071 29.700 0.008 0.000 0.772 354 E HN 0.240 nan 8.360 nan 0.000 0.479 355 L N 2.328 123.555 121.223 0.006 0.000 2.892 355 L HA 0.325 4.665 4.340 0.000 0.000 0.251 355 L C -2.379 174.493 176.870 0.004 0.000 1.339 355 L CA -1.689 53.155 54.840 0.007 0.000 0.900 355 L CB 0.433 42.498 42.059 0.010 0.000 1.246 355 L HN -0.170 nan 8.230 nan 0.000 0.524 356 P HA 0.177 nan 4.420 nan 0.000 0.271 356 P C 0.859 178.161 177.300 0.004 0.000 1.218 356 P CA 0.808 63.909 63.100 0.002 0.000 0.780 356 P CB 1.803 33.505 31.700 0.003 0.000 0.901 357 G N 1.080 109.882 108.800 0.003 0.000 2.307 357 G HA2 -0.179 3.781 3.960 0.000 0.000 0.210 357 G HA3 -0.179 3.781 3.960 0.000 0.000 0.210 357 G C -0.028 174.875 174.900 0.004 0.000 1.005 357 G CA 0.084 45.186 45.100 0.004 0.000 0.634 357 G HN 0.759 nan 8.290 nan 0.000 0.496 358 V N -0.548 119.369 119.914 0.005 0.000 2.532 358 V HA 0.818 4.938 4.120 0.000 0.000 0.295 358 V C -0.030 176.065 176.094 0.002 0.000 1.041 358 V CA -1.119 61.185 62.300 0.007 0.000 0.926 358 V CB 1.544 33.375 31.823 0.013 0.000 0.992 358 V HN 0.288 nan 8.190 nan 0.000 0.457 359 K N 5.287 125.689 120.400 0.003 0.000 2.262 359 K HA 0.590 4.910 4.320 0.000 0.000 0.282 359 K C -0.832 175.763 176.600 -0.007 0.000 1.066 359 K CA -0.238 56.044 56.287 -0.008 0.000 0.901 359 K CB 1.508 34.004 32.500 -0.007 0.000 1.089 359 K HN 0.772 nan 8.250 nan 0.000 0.476 360 L N 4.925 126.131 121.223 -0.027 0.000 2.343 360 L HA 0.464 4.804 4.340 0.000 0.000 0.278 360 L C -1.167 175.654 176.870 -0.081 0.000 0.996 360 L CA -0.732 54.086 54.840 -0.038 0.000 0.831 360 L CB 1.373 43.409 42.059 -0.038 0.000 1.232 360 L HN 0.710 nan 8.230 nan 0.000 0.413 361 M N 4.211 123.752 119.600 -0.099 0.000 2.268 361 M HA 0.428 4.908 4.480 0.000 0.000 0.344 361 M C -0.911 175.182 176.300 -0.345 0.000 1.106 361 M CA -0.112 55.086 55.300 -0.170 0.000 1.010 361 M CB 1.674 34.190 32.600 -0.140 0.000 1.649 361 M HN 0.522 nan 8.290 nan 0.000 0.443 362 T N 4.139 118.484 114.554 -0.348 0.000 2.767 362 T HA 0.232 4.582 4.350 0.000 0.000 0.288 362 T C -0.309 173.951 174.700 -0.735 0.000 0.963 362 T CA -0.420 61.358 62.100 -0.537 0.000 1.019 362 T CB 0.388 69.008 68.868 -0.413 0.000 0.923 362 T HN 0.782 nan 8.240 nan 0.000 0.468 363 N N 2.777 120.993 118.700 -0.806 0.000 2.492 363 N HA 0.035 4.775 4.740 0.000 0.000 0.262 363 N C -0.400 174.788 175.510 -0.537 0.000 1.202 363 N CA 0.273 53.043 53.050 -0.468 0.000 0.926 363 N CB 0.403 38.706 38.487 -0.308 0.000 1.078 363 N HN 0.545 nan 8.380 nan 0.000 0.454 364 H N 1.256 120.331 119.070 0.009 0.000 2.908 364 H HA 0.388 4.944 4.556 0.000 0.000 0.350 364 H C 0.448 175.782 175.328 0.010 0.000 1.217 364 H CA -0.133 55.911 56.048 -0.007 0.000 1.168 364 H CB 1.619 31.378 29.762 -0.007 0.000 1.891 364 H HN 0.818 nan 8.280 nan 0.000 0.566 365 G N 0.580 109.471 108.800 0.152 0.000 2.273 365 G HA2 -0.103 3.857 3.960 0.000 0.000 0.280 365 G HA3 -0.103 3.857 3.960 0.000 0.000 0.280 365 G C 0.958 175.878 174.900 0.034 0.000 1.047 365 G CA 1.120 46.264 45.100 0.074 0.000 0.869 365 G HN 1.268 nan 8.290 nan 0.000 0.502 366 G N -0.514 108.292 108.800 0.009 0.000 2.634 366 G HA2 0.391 4.351 3.960 0.000 0.000 0.309 366 G HA3 0.391 4.351 3.960 0.000 0.000 0.309 366 G C 1.526 176.394 174.900 -0.054 0.000 1.265 366 G CA 1.740 46.817 45.100 -0.039 0.000 0.998 366 G HN 2.920 nan 8.290 nan 0.000 0.551 367 G N -1.539 107.221 108.800 -0.067 0.000 2.712 367 G HA2 0.386 4.346 3.960 0.000 0.000 0.686 367 G HA3 0.386 4.346 3.960 0.000 0.000 0.686 367 G C -0.287 174.526 174.900 -0.145 0.000 1.181 367 G CA 0.535 45.595 45.100 -0.067 0.000 0.762 367 G HN 2.503 nan 8.290 nan 0.000 0.641 368 N N -0.103 118.532 118.700 -0.109 0.000 2.347 368 N HA 0.616 5.356 4.740 0.000 0.000 0.253 368 N C 1.199 176.628 175.510 -0.135 0.000 1.274 368 N CA -0.341 52.615 53.050 -0.156 0.000 0.941 368 N CB 0.284 38.765 38.487 -0.011 0.000 1.200 368 N HN 0.318 nan 8.380 nan 0.000 0.514 369 F N -0.791 119.227 119.950 0.113 0.000 2.095 369 F HA -0.066 4.461 4.527 0.000 0.000 0.298 369 F C 2.382 178.379 175.800 0.330 0.000 1.104 369 F CA 1.455 59.583 58.000 0.214 0.000 1.232 369 F CB -0.475 38.729 39.000 0.340 0.000 0.987 369 F HN 0.585 nan 8.300 nan 0.000 0.475 370 K N 0.730 121.374 120.400 0.408 0.000 2.059 370 K HA -0.252 4.068 4.320 0.000 0.000 0.212 370 K C 2.073 178.804 176.600 0.218 0.000 1.050 370 K CA 1.826 58.286 56.287 0.288 0.000 0.927 370 K CB -0.107 32.489 32.500 0.161 0.000 0.714 370 K HN 0.203 nan 8.250 nan 0.000 0.447 371 K N 0.312 120.788 120.400 0.126 0.000 1.985 371 K HA -0.186 4.134 4.320 0.000 0.000 0.210 371 K C 2.301 178.922 176.600 0.035 0.000 1.047 371 K CA 1.865 58.185 56.287 0.054 0.000 0.932 371 K CB -0.220 32.291 32.500 0.018 0.000 0.716 371 K HN 0.320 nan 8.250 nan 0.000 0.439 372 Q N -0.126 119.688 119.800 0.023 0.000 2.152 372 Q HA -0.180 4.160 4.340 0.000 0.000 0.206 372 Q C 2.025 177.962 176.000 -0.106 0.000 0.985 372 Q CA 1.589 57.389 55.803 -0.006 0.000 0.863 372 Q CB -0.242 28.457 28.738 -0.065 0.000 0.904 372 Q HN 0.266 nan 8.270 nan 0.000 0.422 373 F N 0.124 120.130 119.950 0.094 0.000 2.325 373 F HA -0.026 4.501 4.527 -0.000 0.000 0.299 373 F C 2.303 178.072 175.800 -0.051 0.000 1.090 373 F CA 0.828 58.859 58.000 0.052 0.000 1.392 373 F CB -0.359 38.691 39.000 0.083 0.000 1.053 373 F HN 0.039 nan 8.300 nan 0.000 0.521 374 A N 0.130 123.001 122.820 0.086 0.000 1.897 374 A HA -0.117 4.203 4.320 0.000 0.000 0.215 374 A C 2.302 179.777 177.584 -0.181 0.000 1.181 374 A CA 1.139 53.159 52.037 -0.028 0.000 0.620 374 A CB -0.484 18.503 19.000 -0.023 0.000 0.821 374 A HN 0.255 nan 8.150 nan 0.000 0.443 375 R N -0.400 119.943 120.500 -0.262 0.000 2.066 375 R HA -0.052 4.288 4.340 0.000 0.000 0.232 375 R C 2.486 178.375 176.300 -0.685 0.000 1.131 375 R CA 1.227 57.036 56.100 -0.485 0.000 0.955 375 R CB -0.495 29.585 30.300 -0.368 0.000 0.851 375 R HN 0.484 nan 8.270 nan 0.000 0.432 376 A N 1.286 123.650 122.820 -0.760 0.000 1.948 376 A HA -0.236 4.084 4.320 0.000 0.000 0.220 376 A C 1.465 178.959 177.584 -0.149 0.000 1.177 376 A CA 2.082 53.808 52.037 -0.519 0.000 0.636 376 A CB -0.453 18.472 19.000 -0.125 0.000 0.815 376 A HN 0.211 nan 8.150 nan 0.000 0.449 377 D N -0.848 119.464 120.400 -0.146 0.000 2.123 377 D HA -0.104 4.536 4.640 0.000 0.000 0.200 377 D C 1.958 178.163 176.300 -0.158 0.000 0.976 377 D CA 1.438 55.387 54.000 -0.084 0.000 0.831 377 D CB -0.167 40.601 40.800 -0.053 0.000 0.974 377 D HN 0.559 nan 8.370 nan 0.000 0.469 378 K N -0.240 119.961 120.400 -0.332 0.000 2.113 378 K HA -0.172 4.148 4.320 0.000 0.000 0.208 378 K C 1.540 177.883 176.600 -0.429 0.000 1.047 378 K CA 1.287 57.287 56.287 -0.479 0.000 0.928 378 K CB -0.253 31.784 32.500 -0.772 0.000 0.716 378 K HN 0.287 nan 8.250 nan 0.000 0.446 379 W N -0.363 120.883 121.300 -0.090 0.000 2.905 379 W HA 0.194 4.854 4.660 0.000 0.000 0.251 379 W C 1.078 177.588 176.519 -0.014 0.000 1.305 379 W CA 0.115 57.436 57.345 -0.041 0.000 1.465 379 W CB 0.389 29.832 29.460 -0.028 0.000 1.122 379 W HN 0.385 nan 8.180 nan 0.000 0.659 380 G N 0.310 109.203 108.800 0.155 0.000 2.130 380 G HA2 -0.101 3.859 3.960 0.000 0.000 0.216 380 G HA3 -0.101 3.859 3.960 0.000 0.000 0.216 380 G C 0.212 175.186 174.900 0.123 0.000 0.999 380 G CA -0.527 44.641 45.100 0.113 0.000 0.686 380 G HN 0.459 nan 8.290 nan 0.000 0.515 381 A N -0.035 122.876 122.820 0.151 0.000 2.524 381 A HA 0.593 4.913 4.320 0.000 0.000 0.250 381 A C 1.353 179.010 177.584 0.122 0.000 1.078 381 A CA 0.860 52.992 52.037 0.159 0.000 0.761 381 A CB 0.123 19.250 19.000 0.210 0.000 1.012 381 A HN 0.519 nan 8.150 nan 0.000 0.500 382 R N 1.371 121.935 120.500 0.106 0.000 2.246 382 R HA 0.194 4.534 4.340 0.000 0.000 0.199 382 R C -0.405 175.956 176.300 0.101 0.000 0.984 382 R CA 0.595 56.747 56.100 0.086 0.000 1.015 382 R CB 0.218 30.557 30.300 0.065 0.000 0.930 382 R HN 0.556 nan 8.270 nan 0.000 0.475 383 V N -0.421 119.567 119.914 0.124 0.000 3.049 383 V HA 0.616 4.736 4.120 0.000 0.000 0.309 383 V C -1.261 174.937 176.094 0.173 0.000 1.148 383 V CA -1.178 61.205 62.300 0.139 0.000 0.990 383 V CB 2.027 33.921 31.823 0.118 0.000 1.039 383 V HN 0.082 nan 8.190 nan 0.000 0.430 384 A N 2.028 124.964 122.820 0.194 0.000 2.356 384 A HA 0.869 5.189 4.320 0.000 0.000 0.310 384 A C -0.797 176.872 177.584 0.143 0.000 1.075 384 A CA -0.580 51.580 52.037 0.204 0.000 0.746 384 A CB 1.856 21.044 19.000 0.312 0.000 1.221 384 A HN 1.675 nan 8.150 nan 0.000 0.443 385 V N 1.397 121.355 119.914 0.073 0.000 2.347 385 V HA 0.716 4.836 4.120 0.000 0.000 0.280 385 V C -0.424 175.686 176.094 0.027 0.000 1.021 385 V CA -0.604 61.722 62.300 0.043 0.000 0.847 385 V CB 0.739 32.569 31.823 0.011 0.000 0.990 385 V HN 0.582 nan 8.190 nan 0.000 0.444 386 V N 6.734 126.686 119.914 0.064 0.000 2.407 386 V HA 0.491 4.611 4.120 0.000 0.000 0.278 386 V C -0.115 176.017 176.094 0.063 0.000 1.037 386 V CA -0.357 61.994 62.300 0.086 0.000 0.900 386 V CB 1.261 33.176 31.823 0.153 0.000 0.983 386 V HN 0.843 nan 8.190 nan 0.000 0.459 387 L N 5.743 127.007 121.223 0.067 0.000 2.401 387 L HA 0.823 5.163 4.340 0.000 0.000 0.263 387 L C 0.346 177.269 176.870 0.088 0.000 1.004 387 L CA 0.348 55.218 54.840 0.050 0.000 0.881 387 L CB 0.806 42.871 42.059 0.010 0.000 1.219 387 L HN 0.679 nan 8.230 nan 0.000 0.441 388 G N 2.315 111.180 108.800 0.109 0.000 2.583 388 G HA2 0.312 4.272 3.960 0.000 0.000 0.280 388 G HA3 0.312 4.272 3.960 0.000 0.000 0.280 388 G C 0.273 175.221 174.900 0.081 0.000 1.376 388 G CA -0.228 44.957 45.100 0.142 0.000 1.043 388 G HN 0.601 nan 8.290 nan 0.000 0.538 389 E N -0.289 119.960 120.200 0.081 0.000 2.077 389 E HA -0.119 4.231 4.350 0.000 0.000 0.193 389 E C 2.786 179.408 176.600 0.037 0.000 0.989 389 E CA 1.405 57.835 56.400 0.050 0.000 0.800 389 E CB -0.105 29.626 29.700 0.050 0.000 0.746 389 E HN 0.319 nan 8.360 nan 0.000 0.452 390 S N 1.598 117.321 115.700 0.038 0.000 2.380 390 S HA -0.211 4.259 4.470 0.000 0.000 0.217 390 S C 1.840 176.450 174.600 0.017 0.000 1.036 390 S CA 1.466 59.680 58.200 0.022 0.000 1.050 390 S CB -0.418 62.792 63.200 0.016 0.000 1.016 390 S HN 0.185 nan 8.310 nan 0.000 0.419 391 E N 1.049 121.259 120.200 0.018 0.000 2.172 391 E HA -0.175 4.175 4.350 0.000 0.000 0.213 391 E C 2.035 178.641 176.600 0.010 0.000 1.051 391 E CA 1.238 57.644 56.400 0.011 0.000 0.860 391 E CB -1.126 28.583 29.700 0.016 0.000 0.755 391 E HN 0.302 nan 8.360 nan 0.000 0.462 392 V N 0.718 120.642 119.914 0.016 0.000 2.282 392 V HA -0.343 3.777 4.120 0.000 0.000 0.249 392 V C 2.203 178.303 176.094 0.009 0.000 1.057 392 V CA 2.147 64.454 62.300 0.012 0.000 1.032 392 V CB -0.963 30.869 31.823 0.016 0.000 0.645 392 V HN 0.435 nan 8.190 nan 0.000 0.447 393 A N 0.448 123.275 122.820 0.010 0.000 1.873 393 A HA -0.179 4.141 4.320 0.000 0.000 0.215 393 A C 1.883 179.470 177.584 0.005 0.000 1.186 393 A CA 1.928 53.970 52.037 0.008 0.000 0.616 393 A CB -0.655 18.350 19.000 0.009 0.000 0.823 393 A HN 0.611 nan 8.150 nan 0.000 0.442 394 N N -0.369 118.333 118.700 0.004 0.000 2.521 394 N HA 0.139 4.879 4.740 0.000 0.000 0.188 394 N C 1.143 176.653 175.510 -0.001 0.000 1.146 394 N CA 1.046 54.097 53.050 0.001 0.000 0.893 394 N CB -0.188 38.298 38.487 -0.001 0.000 0.975 394 N HN 0.694 nan 8.380 nan 0.000 0.451 395 G N 0.072 108.872 108.800 0.000 0.000 2.179 395 G HA2 -0.324 3.636 3.960 0.000 0.000 0.257 395 G HA3 -0.324 3.636 3.960 0.000 0.000 0.257 395 G C 0.558 175.456 174.900 -0.004 0.000 1.010 395 G CA 1.237 46.336 45.100 -0.001 0.000 0.736 395 G HN 0.546 nan 8.290 nan 0.000 0.513 396 T N -3.076 111.474 114.554 -0.006 0.000 2.850 396 T HA 0.962 5.312 4.350 0.000 0.000 0.269 396 T C 0.204 174.896 174.700 -0.012 0.000 1.075 396 T CA 0.158 62.250 62.100 -0.013 0.000 0.987 396 T CB 2.056 70.914 68.868 -0.017 0.000 1.889 396 T HN 2.090 nan 8.240 nan 0.000 0.584 397 A N -0.246 122.562 122.820 -0.019 0.000 2.541 397 A HA 0.521 4.841 4.320 0.000 0.000 0.312 397 A C -0.900 176.667 177.584 -0.028 0.000 1.025 397 A CA -0.869 51.160 52.037 -0.013 0.000 0.887 397 A CB 0.256 19.248 19.000 -0.013 0.000 1.189 397 A HN 0.837 nan 8.150 nan 0.000 0.377 398 V N 1.748 121.656 119.914 -0.009 0.000 2.686 398 V HA 0.442 4.562 4.120 0.000 0.000 0.295 398 V C 0.213 176.304 176.094 -0.004 0.000 1.055 398 V CA -0.217 62.074 62.300 -0.016 0.000 1.050 398 V CB 1.500 33.327 31.823 0.008 0.000 0.984 398 V HN 0.834 nan 8.190 nan 0.000 0.482 399 V N 5.039 124.930 119.914 -0.038 0.000 2.325 399 V HA 0.351 4.471 4.120 0.000 0.000 0.280 399 V C -0.004 176.118 176.094 0.047 0.000 1.016 399 V CA -0.769 61.527 62.300 -0.006 0.000 0.818 399 V CB 1.163 32.919 31.823 -0.110 0.000 1.019 399 V HN 0.859 nan 8.190 nan 0.000 0.434 400 K N 3.325 123.791 120.400 0.110 0.000 2.211 400 K HA 0.289 4.609 4.320 0.000 0.000 0.275 400 K C -0.436 176.239 176.600 0.126 0.000 1.024 400 K CA -0.561 55.794 56.287 0.114 0.000 0.887 400 K CB 0.999 33.591 32.500 0.153 0.000 1.084 400 K HN 0.662 nan 8.250 nan 0.000 0.463 401 D N 5.878 126.336 120.400 0.096 0.000 2.352 401 D HA 0.040 4.680 4.640 0.000 0.000 0.245 401 D C 1.154 177.497 176.300 0.071 0.000 1.224 401 D CA -0.074 53.980 54.000 0.089 0.000 0.879 401 D CB 0.765 41.609 40.800 0.072 0.000 1.057 401 D HN 0.615 nan 8.370 nan 0.000 0.491 402 L N 3.581 124.859 121.223 0.092 0.000 2.131 402 L HA -0.159 4.181 4.340 0.000 0.000 0.210 402 L C 2.499 179.395 176.870 0.043 0.000 1.092 402 L CA 0.828 55.715 54.840 0.079 0.000 0.759 402 L CB -0.203 41.925 42.059 0.114 0.000 0.903 402 L HN 0.318 nan 8.230 nan 0.000 0.435 403 R N 0.218 120.744 120.500 0.042 0.000 2.070 403 R HA -0.124 4.216 4.340 0.000 0.000 0.233 403 R C 2.427 178.736 176.300 0.016 0.000 1.137 403 R CA 1.857 57.974 56.100 0.027 0.000 0.945 403 R CB -0.439 29.878 30.300 0.027 0.000 0.845 403 R HN 0.411 nan 8.270 nan 0.000 0.430 404 S N -1.143 114.568 115.700 0.017 0.000 2.556 404 S HA 0.187 4.657 4.470 0.000 0.000 0.216 404 S C 1.489 176.088 174.600 -0.000 0.000 0.970 404 S CA 0.301 58.506 58.200 0.009 0.000 0.912 404 S CB 0.949 64.157 63.200 0.013 0.000 0.790 404 S HN 0.573 nan 8.310 nan 0.000 0.504 405 G N 2.205 111.003 108.800 -0.004 0.000 2.377 405 G HA2 -0.368 3.592 3.960 0.000 0.000 0.250 405 G HA3 -0.368 3.592 3.960 0.000 0.000 0.250 405 G C -0.037 174.850 174.900 -0.023 0.000 1.039 405 G CA 0.408 45.492 45.100 -0.027 0.000 0.625 405 G HN 0.925 nan 8.290 nan 0.000 0.526 406 E N 1.870 122.069 120.200 -0.001 0.000 2.366 406 E HA 0.382 4.732 4.350 0.000 0.000 0.266 406 E C 0.412 177.023 176.600 0.018 0.000 1.015 406 E CA 0.156 56.559 56.400 0.005 0.000 0.906 406 E CB 0.242 29.953 29.700 0.018 0.000 0.979 406 E HN 0.728 nan 8.360 nan 0.000 0.443 407 Q N 2.117 121.917 119.800 0.000 0.000 2.333 407 Q HA 0.625 4.965 4.340 0.000 0.000 0.266 407 Q C -0.452 175.544 176.000 -0.007 0.000 1.053 407 Q CA -1.132 54.672 55.803 0.002 0.000 0.890 407 Q CB 1.963 30.690 28.738 -0.019 0.000 1.337 407 Q HN 0.621 nan 8.270 nan 0.000 0.474 408 T N -1.879 112.654 114.554 -0.036 0.000 3.709 408 T HA 0.485 4.835 4.350 0.000 0.000 0.378 408 T C -1.732 172.903 174.700 -0.108 0.000 1.352 408 T CA -0.367 61.695 62.100 -0.064 0.000 1.144 408 T CB 0.976 69.811 68.868 -0.055 0.000 1.289 408 T HN 0.792 nan 8.240 nan 0.000 0.476 409 A N 3.967 126.742 122.820 -0.075 0.000 2.454 409 A HA 0.667 4.987 4.320 0.000 0.000 0.260 409 A C 0.040 177.571 177.584 -0.089 0.000 1.106 409 A CA -0.252 51.742 52.037 -0.071 0.000 0.780 409 A CB 0.146 19.120 19.000 -0.042 0.000 1.044 409 A HN 1.027 nan 8.150 nan 0.000 0.498 410 V N 2.213 122.067 119.914 -0.101 0.000 2.656 410 V HA 0.599 4.719 4.120 0.000 0.000 0.307 410 V C 0.710 176.775 176.094 -0.047 0.000 1.051 410 V CA -0.532 61.711 62.300 -0.094 0.000 0.893 410 V CB 1.617 33.339 31.823 -0.169 0.000 0.999 410 V HN 1.221 nan 8.190 nan 0.000 0.426 411 A N 2.848 125.652 122.820 -0.026 0.000 2.546 411 A HA 0.131 4.451 4.320 0.000 0.000 0.243 411 A C 1.199 178.777 177.584 -0.009 0.000 1.063 411 A CA 0.263 52.293 52.037 -0.012 0.000 0.757 411 A CB -0.006 18.993 19.000 -0.002 0.000 0.991 411 A HN 0.998 nan 8.150 nan 0.000 0.503 412 Q N 1.140 120.936 119.800 -0.007 0.000 2.062 412 Q HA -0.217 4.123 4.340 0.000 0.000 0.209 412 Q C 0.838 176.841 176.000 0.004 0.000 0.996 412 Q CA 2.200 58.001 55.803 -0.003 0.000 0.859 412 Q CB -0.120 28.616 28.738 -0.003 0.000 0.920 412 Q HN 0.873 nan 8.270 nan 0.000 0.415 413 D N -0.557 119.847 120.400 0.006 0.000 2.389 413 D HA -0.085 4.555 4.640 0.000 0.000 0.221 413 D C 1.277 177.588 176.300 0.018 0.000 0.974 413 D CA 0.678 54.685 54.000 0.010 0.000 0.923 413 D CB 0.102 40.908 40.800 0.009 0.000 0.892 413 D HN 0.113 nan 8.370 nan 0.000 0.518 414 S N -0.187 115.525 115.700 0.020 0.000 2.497 414 S HA -0.038 4.432 4.470 0.000 0.000 0.221 414 S C 2.365 177.003 174.600 0.062 0.000 1.037 414 S CA 0.042 58.265 58.200 0.037 0.000 0.920 414 S CB 0.559 63.779 63.200 0.034 0.000 0.800 414 S HN 0.253 nan 8.310 nan 0.000 0.505 415 V N 1.459 121.398 119.914 0.041 0.000 2.324 415 V HA -0.179 3.941 4.120 0.000 0.000 0.250 415 V C 2.383 178.533 176.094 0.094 0.000 1.060 415 V CA 1.711 64.048 62.300 0.061 0.000 1.042 415 V CB -1.751 30.083 31.823 0.018 0.000 0.650 415 V HN 0.387 nan 8.190 nan 0.000 0.450 416 A N 1.279 124.133 122.820 0.057 0.000 1.859 416 A HA -0.173 4.147 4.320 0.000 0.000 0.218 416 A C 2.569 180.186 177.584 0.056 0.000 1.209 416 A CA 3.544 55.609 52.037 0.048 0.000 0.639 416 A CB -1.470 17.548 19.000 0.030 0.000 0.835 416 A HN 1.108 nan 8.150 nan 0.000 0.450 417 A N -1.987 120.866 122.820 0.056 0.000 1.972 417 A HA -0.217 4.103 4.320 0.000 0.000 0.219 417 A C 2.127 179.739 177.584 0.046 0.000 1.169 417 A CA 1.822 53.885 52.037 0.042 0.000 0.635 417 A CB -0.926 18.096 19.000 0.037 0.000 0.810 417 A HN 0.779 nan 8.150 nan 0.000 0.446 418 H N 0.108 119.184 119.070 0.009 0.000 2.293 418 H HA -0.056 4.500 4.556 0.000 0.000 0.300 418 H C 1.933 177.269 175.328 0.014 0.000 1.082 418 H CA 2.008 58.063 56.048 0.012 0.000 1.308 418 H CB -0.214 29.556 29.762 0.013 0.000 1.375 418 H HN 0.429 nan 8.280 nan 0.000 0.495 419 L N 0.289 121.600 121.223 0.148 0.000 2.083 419 L HA -0.167 4.173 4.340 0.000 0.000 0.209 419 L C 3.036 179.920 176.870 0.023 0.000 1.083 419 L CA 1.140 56.037 54.840 0.095 0.000 0.752 419 L CB -0.378 41.734 42.059 0.089 0.000 0.899 419 L HN 0.194 nan 8.230 nan 0.000 0.433 420 R N -0.486 120.021 120.500 0.012 0.000 2.096 420 R HA -0.156 4.184 4.340 0.000 0.000 0.235 420 R C 2.180 178.463 176.300 -0.029 0.000 1.127 420 R CA 1.965 58.062 56.100 -0.004 0.000 0.968 420 R CB -0.159 30.141 30.300 0.001 0.000 0.861 420 R HN 0.274 nan 8.270 nan 0.000 0.440 421 T N 1.070 115.584 114.554 -0.067 0.000 2.857 421 T HA -0.016 4.334 4.350 0.000 0.000 0.266 421 T C 1.758 176.404 174.700 -0.090 0.000 1.048 421 T CA 0.744 62.789 62.100 -0.092 0.000 1.139 421 T CB -0.006 68.774 68.868 -0.146 0.000 0.874 421 T HN 0.135 nan 8.240 nan 0.000 0.455 422 L N 0.653 121.814 121.223 -0.104 0.000 1.994 422 L HA -0.012 4.328 4.340 0.000 0.000 0.208 422 L C 2.202 179.065 176.870 -0.012 0.000 1.071 422 L CA 1.376 56.184 54.840 -0.052 0.000 0.745 422 L CB -0.526 41.532 42.059 -0.002 0.000 0.892 422 L HN 0.267 nan 8.230 nan 0.000 0.431 423 L N -0.141 121.083 121.223 0.001 0.000 2.633 423 L HA 0.037 4.377 4.340 0.000 0.000 0.235 423 L C 1.341 178.211 176.870 0.001 0.000 1.163 423 L CA 0.111 54.957 54.840 0.011 0.000 0.859 423 L CB -1.436 40.634 42.059 0.019 0.000 0.973 423 L HN 0.431 nan 8.230 nan 0.000 0.451 424 G N 0.000 108.794 108.800 -0.011 0.000 5.446 424 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 424 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 424 G CA 0.000 45.092 45.100 -0.013 0.000 0.502 424 G HN 0.000 nan 8.290 nan 0.000 0.925