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 3ksu_1_A DATA FIRST_RESID 2 DATA SEQUENCE TKYHDLKNKV IVIAGGIKNL GALTAKTFAL ESVNLVLHYH QAKDSDTANK DATA SEQUENCE LKDELEDQGA KVALYQSDLS NEEEVAKLFD FAEKEFGKVD IAINTVGKVL DATA SEQUENCE KKPIVETSEA EFDAMDTINN KVAYFFIKQA AKHMNPNGHI ITIATSLLAA DATA SEQUENCE YTGFYSTXXX XXAPVEHYTR AASKELMKQQ ISVNAIAPGP MDTSFFYGQE DATA SEQUENCE XXXXXXXXXX XXMGNQLTKI EDIAPIIKFL TTDGWWINGQ TIFANGGYTT DATA SEQUENCE R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.156 174.700 -0.907 0.000 1.109 2 T CA 0.000 61.840 62.100 -0.432 0.000 1.349 2 T CB 0.000 68.690 68.868 -0.296 0.000 0.612 3 K N 1.400 121.110 120.400 -1.149 0.000 2.218 3 K HA 0.325 3.800 4.320 -1.408 0.000 0.276 3 K C -0.965 175.141 176.600 -0.824 0.000 1.022 3 K CA -0.449 55.011 56.287 -1.379 0.000 0.946 3 K CB 0.436 32.176 32.500 -1.266 0.000 1.000 3 K HN 0.449 nan 8.250 nan 0.000 0.468 4 Y N 3.595 123.609 120.300 -0.477 0.000 2.650 4 Y HA -0.043 3.662 4.550 -1.409 0.000 0.342 4 Y C 1.079 176.817 175.900 -0.271 0.000 1.110 4 Y CA -0.374 57.569 58.100 -0.262 0.000 1.438 4 Y CB 0.308 38.711 38.460 -0.096 0.000 1.181 4 Y HN 0.785 nan 8.280 nan 0.000 0.526 5 H N 0.167 119.284 119.070 0.078 0.000 2.428 5 H HA -0.048 3.663 4.556 -1.408 0.000 0.296 5 H C 0.048 175.402 175.328 0.043 0.000 1.062 5 H CA 1.123 57.192 56.048 0.034 0.000 1.350 5 H CB 0.276 30.044 29.762 0.010 0.000 1.403 5 H HN 0.507 nan 8.280 nan 0.000 0.533 6 D N -1.063 119.433 120.400 0.159 0.000 2.857 6 D HA 0.149 3.944 4.640 -1.408 0.000 0.227 6 D C -0.646 175.640 176.300 -0.024 0.000 1.192 6 D CA -0.631 53.409 54.000 0.066 0.000 0.857 6 D CB 1.682 42.511 40.800 0.049 0.000 1.645 6 D HN -0.055 nan 8.370 nan 0.000 0.482 7 L N 2.369 123.568 121.223 -0.040 0.000 2.818 7 L HA 0.309 3.804 4.340 -1.408 0.000 0.243 7 L C 0.383 177.183 176.870 -0.115 0.000 1.185 7 L CA -0.055 54.714 54.840 -0.119 0.000 0.988 7 L CB -0.467 41.580 42.059 -0.019 0.000 1.292 7 L HN 0.412 nan 8.230 nan 0.000 0.519 8 K N -1.128 119.221 120.400 -0.085 0.000 2.087 8 K HA 0.220 3.695 4.320 -1.408 0.000 0.255 8 K C 0.125 176.663 176.600 -0.103 0.000 0.988 8 K CA -0.158 56.083 56.287 -0.077 0.000 0.915 8 K CB 0.582 33.057 32.500 -0.041 0.000 1.043 8 K HN 0.112 nan 8.250 nan 0.000 0.457 9 N N 0.326 118.964 118.700 -0.103 0.000 2.800 9 N HA -0.160 3.735 4.740 -1.408 0.000 0.250 9 N C -1.248 174.173 175.510 -0.149 0.000 1.078 9 N CA 1.120 54.105 53.050 -0.110 0.000 0.804 9 N CB -1.102 37.341 38.487 -0.072 0.000 1.135 9 N HN 0.681 nan 8.380 nan 0.000 0.565 10 K N 0.811 121.095 120.400 -0.193 0.000 2.118 10 K HA 0.549 4.024 4.320 -1.408 0.000 0.267 10 K C 0.174 176.625 176.600 -0.249 0.000 0.991 10 K CA -0.594 55.556 56.287 -0.227 0.000 0.916 10 K CB 1.953 34.273 32.500 -0.300 0.000 1.041 10 K HN -0.175 nan 8.250 nan 0.000 0.455 11 V N 4.438 124.233 119.914 -0.198 0.000 2.370 11 V HA 0.374 3.649 4.120 -1.408 0.000 0.279 11 V C -0.112 175.894 176.094 -0.148 0.000 1.029 11 V CA -0.640 61.547 62.300 -0.188 0.000 0.870 11 V CB 0.657 32.442 31.823 -0.064 0.000 0.984 11 V HN 0.592 nan 8.190 nan 0.000 0.451 12 I N 5.204 125.666 120.570 -0.179 0.000 2.447 12 I HA 0.443 3.768 4.170 -1.408 0.000 0.287 12 I C -0.587 175.516 176.117 -0.024 0.000 1.023 12 I CA -0.796 60.408 61.300 -0.159 0.000 1.083 12 I CB 2.169 39.944 38.000 -0.376 0.000 1.245 12 I HN 0.266 nan 8.210 nan 0.000 0.434 13 V N 7.375 127.329 119.914 0.067 0.000 2.407 13 V HA 0.442 3.717 4.120 -1.408 0.000 0.278 13 V C 0.031 176.250 176.094 0.208 0.000 1.037 13 V CA -0.351 62.020 62.300 0.117 0.000 0.900 13 V CB 1.564 33.425 31.823 0.064 0.000 0.983 13 V HN 0.468 nan 8.190 nan 0.000 0.459 14 I N 4.221 124.910 120.570 0.198 0.000 2.411 14 I HA 0.564 3.889 4.170 -1.408 0.000 0.284 14 I C 0.511 176.767 176.117 0.232 0.000 1.012 14 I CA -0.569 60.864 61.300 0.222 0.000 1.119 14 I CB 1.668 39.786 38.000 0.197 0.000 1.261 14 I HN 0.641 nan 8.210 nan 0.000 0.448 15 A N 4.745 127.689 122.820 0.207 0.000 2.451 15 A HA 0.545 4.021 4.320 -1.408 0.000 0.266 15 A C 1.111 178.828 177.584 0.222 0.000 1.119 15 A CA 0.470 52.614 52.037 0.178 0.000 0.786 15 A CB -0.260 18.701 19.000 -0.065 0.000 1.061 15 A HN 1.254 nan 8.150 nan 0.000 0.503 16 G N 1.803 110.822 108.800 0.365 0.000 2.248 16 G HA2 -0.015 3.100 3.960 -1.408 0.000 0.263 16 G HA3 -0.015 3.100 3.960 -1.408 0.000 0.263 16 G C 0.733 175.746 174.900 0.188 0.000 1.082 16 G CA 0.385 45.649 45.100 0.273 0.000 0.863 16 G HN 1.831 nan 8.290 nan 0.000 0.495 17 G N -0.533 108.378 108.800 0.184 0.000 3.371 17 G HA2 0.448 3.563 3.960 -1.408 0.000 0.248 17 G HA3 0.448 3.563 3.960 -1.408 0.000 0.248 17 G C 1.340 176.307 174.900 0.111 0.000 1.161 17 G CA 0.752 45.944 45.100 0.152 0.000 0.796 17 G HN 1.344 nan 8.290 nan 0.000 0.539 18 I N -2.489 118.132 120.570 0.085 0.000 4.139 18 I HA 0.503 3.828 4.170 -1.408 0.000 0.320 18 I C 0.544 176.668 176.117 0.012 0.000 1.290 18 I CA -0.291 61.017 61.300 0.014 0.000 1.253 18 I CB 0.558 38.495 38.000 -0.106 0.000 1.122 18 I HN 0.006 nan 8.210 nan 0.000 0.421 19 K N 0.085 120.514 120.400 0.049 0.000 2.466 19 K HA 0.528 4.003 4.320 -1.408 0.000 0.260 19 K C -0.445 176.212 176.600 0.095 0.000 1.011 19 K CA -0.784 55.536 56.287 0.056 0.000 0.871 19 K CB 1.168 33.695 32.500 0.045 0.000 1.404 19 K HN -0.006 nan 8.250 nan 0.000 0.450 20 N N -0.635 118.140 118.700 0.125 0.000 1.192 20 N HA -0.289 3.606 4.740 -1.408 0.000 0.127 20 N C 0.779 176.362 175.510 0.122 0.000 0.811 20 N CA 1.439 54.617 53.050 0.214 0.000 0.897 20 N CB -1.291 37.385 38.487 0.315 0.000 1.110 20 N HN 0.664 nan 8.380 nan 0.000 0.573 21 L N 1.691 122.947 121.223 0.055 0.000 2.012 21 L HA 0.028 3.523 4.340 -1.408 0.000 0.210 21 L C 2.370 179.259 176.870 0.033 0.000 1.073 21 L CA 2.988 57.822 54.840 -0.009 0.000 0.748 21 L CB -1.256 40.757 42.059 -0.077 0.000 0.891 21 L HN 0.651 nan 8.230 nan 0.000 0.431 22 G N -0.994 107.843 108.800 0.062 0.000 2.476 22 G HA2 -0.320 2.795 3.960 -1.408 0.000 0.218 22 G HA3 -0.320 2.795 3.960 -1.408 0.000 0.218 22 G C 1.592 176.548 174.900 0.093 0.000 1.164 22 G CA 1.047 46.202 45.100 0.091 0.000 0.768 22 G HN 0.669 nan 8.290 nan 0.000 0.560 23 A N 0.106 122.973 122.820 0.078 0.000 1.930 23 A HA 0.128 3.603 4.320 -1.408 0.000 0.217 23 A C 2.355 179.972 177.584 0.056 0.000 1.175 23 A CA 1.615 53.692 52.037 0.066 0.000 0.627 23 A CB -0.391 18.639 19.000 0.051 0.000 0.815 23 A HN 0.425 nan 8.150 nan 0.000 0.443 24 L N -0.203 121.046 121.223 0.043 0.000 2.093 24 L HA -0.077 3.418 4.340 -1.408 0.000 0.208 24 L C 2.416 179.284 176.870 -0.002 0.000 1.085 24 L CA 2.577 57.428 54.840 0.019 0.000 0.755 24 L CB -0.813 41.252 42.059 0.010 0.000 0.904 24 L HN 0.369 nan 8.230 nan 0.000 0.435 25 T N -0.367 114.196 114.554 0.015 0.000 2.788 25 T HA -0.124 3.381 4.350 -1.408 0.000 0.268 25 T C 1.909 176.658 174.700 0.083 0.000 1.044 25 T CA 1.211 63.312 62.100 0.002 0.000 1.139 25 T CB -0.459 68.459 68.868 0.084 0.000 0.867 25 T HN 0.495 nan 8.240 nan 0.000 0.454 26 A N 1.752 124.659 122.820 0.145 0.000 1.898 26 A HA -0.084 3.391 4.320 -1.408 0.000 0.216 26 A C 2.255 179.920 177.584 0.134 0.000 1.181 26 A CA 1.482 53.632 52.037 0.189 0.000 0.620 26 A CB -0.393 18.692 19.000 0.141 0.000 0.819 26 A HN 0.444 nan 8.150 nan 0.000 0.442 27 K N -0.744 119.696 120.400 0.068 0.000 2.097 27 K HA -0.066 3.409 4.320 -1.408 0.000 0.205 27 K C 2.005 178.615 176.600 0.017 0.000 1.050 27 K CA 1.690 58.002 56.287 0.041 0.000 0.938 27 K CB -0.314 32.200 32.500 0.023 0.000 0.718 27 K HN 0.460 nan 8.250 nan 0.000 0.442 28 T N 0.626 115.157 114.554 -0.039 0.000 2.821 28 T HA -0.083 3.422 4.350 -1.408 0.000 0.267 28 T C 1.380 176.008 174.700 -0.120 0.000 1.046 28 T CA 1.120 63.144 62.100 -0.127 0.000 1.139 28 T CB -0.208 68.508 68.868 -0.253 0.000 0.871 28 T HN 0.049 nan 8.240 nan 0.000 0.454 29 F N 1.485 121.442 119.950 0.013 0.000 2.259 29 F HA 0.281 3.963 4.527 -1.409 0.000 0.298 29 F C 2.435 178.228 175.800 -0.011 0.000 1.088 29 F CA -0.082 57.918 58.000 0.000 0.000 1.358 29 F CB -0.662 38.338 39.000 -0.001 0.000 1.040 29 F HN 0.110 nan 8.300 nan 0.000 0.505 30 A N -0.250 122.670 122.820 0.167 0.000 2.252 30 A HA 0.080 3.555 4.320 -1.408 0.000 0.207 30 A C 1.984 179.602 177.584 0.057 0.000 1.194 30 A CA 0.390 52.481 52.037 0.090 0.000 0.809 30 A CB -1.146 17.896 19.000 0.070 0.000 0.814 30 A HN 0.407 nan 8.150 nan 0.000 0.482 31 L N -0.801 120.457 121.223 0.058 0.000 2.201 31 L HA -0.056 3.439 4.340 -1.408 0.000 0.212 31 L C 0.955 177.846 176.870 0.035 0.000 1.105 31 L CA 0.784 55.647 54.840 0.038 0.000 0.775 31 L CB -0.240 41.837 42.059 0.030 0.000 0.913 31 L HN 0.438 nan 8.230 nan 0.000 0.440 32 E N -1.025 119.201 120.200 0.044 0.000 2.264 32 E HA 0.243 3.748 4.350 -1.408 0.000 0.260 32 E C -0.246 176.357 176.600 0.006 0.000 0.961 32 E CA -0.610 55.804 56.400 0.024 0.000 0.834 32 E CB 1.375 31.090 29.700 0.026 0.000 1.230 32 E HN -0.144 nan 8.360 nan 0.000 0.412 33 S N 1.181 116.874 115.700 -0.013 0.000 3.455 33 S HA 0.146 3.771 4.470 -1.408 0.000 0.288 33 S C -0.366 174.193 174.600 -0.068 0.000 1.231 33 S CA -0.246 57.935 58.200 -0.031 0.000 1.031 33 S CB -0.325 62.859 63.200 -0.026 0.000 1.570 33 S HN 0.202 nan 8.310 nan 0.000 0.519 34 V N 3.443 123.308 119.914 -0.081 0.000 2.815 34 V HA 0.402 3.678 4.120 -1.408 0.000 0.314 34 V C -0.628 175.323 176.094 -0.238 0.000 1.064 34 V CA -1.198 61.014 62.300 -0.145 0.000 0.952 34 V CB 2.235 33.997 31.823 -0.103 0.000 1.020 34 V HN 0.696 nan 8.190 nan 0.000 0.439 35 N N 4.903 123.367 118.700 -0.393 0.000 2.485 35 N HA 0.531 4.426 4.740 -1.408 0.000 0.243 35 N C -1.233 173.901 175.510 -0.627 0.000 0.987 35 N CA -0.341 52.243 53.050 -0.776 0.000 0.940 35 N CB 1.028 38.760 38.487 -1.258 0.000 1.122 35 N HN 0.442 nan 8.380 nan 0.000 0.509 36 L N 2.420 123.418 121.223 -0.374 0.000 2.287 36 L HA 0.441 3.936 4.340 -1.408 0.000 0.287 36 L C -0.335 176.620 176.870 0.141 0.000 1.022 36 L CA -0.983 53.806 54.840 -0.085 0.000 0.814 36 L CB 1.547 43.614 42.059 0.013 0.000 1.217 36 L HN 0.262 nan 8.230 nan 0.000 0.420 37 V N 6.474 126.509 119.914 0.201 0.000 2.350 37 V HA 0.455 3.731 4.120 -1.408 0.000 0.276 37 V C -0.347 175.884 176.094 0.228 0.000 1.028 37 V CA -0.295 62.193 62.300 0.314 0.000 0.860 37 V CB 1.179 33.215 31.823 0.354 0.000 0.990 37 V HN 0.562 nan 8.190 nan 0.000 0.453 38 L N 7.848 129.221 121.223 0.250 0.000 2.280 38 L HA 0.535 4.030 4.340 -1.408 0.000 0.287 38 L C 0.132 177.165 176.870 0.270 0.000 1.023 38 L CA -0.552 54.426 54.840 0.231 0.000 0.819 38 L CB 1.067 43.244 42.059 0.195 0.000 1.212 38 L HN 0.707 nan 8.230 nan 0.000 0.420 39 H N 4.434 123.597 119.070 0.155 0.000 2.511 39 H HA 0.368 4.078 4.556 -1.409 0.000 0.346 39 H C -1.557 173.863 175.328 0.154 0.000 1.128 39 H CA -0.311 55.793 56.048 0.094 0.000 1.342 39 H CB 1.530 31.306 29.762 0.023 0.000 1.470 39 H HN 0.549 nan 8.280 nan 0.000 0.546 40 Y N 1.810 121.539 120.300 -0.951 0.000 2.513 40 Y HA 0.268 3.972 4.550 -1.410 0.000 0.340 40 Y C 0.247 175.657 175.900 -0.818 0.000 1.055 40 Y CA -1.048 56.627 58.100 -0.709 0.000 1.020 40 Y CB 0.713 39.018 38.460 -0.259 0.000 1.301 40 Y HN 0.566 nan 8.280 nan 0.000 0.453 41 H N 1.176 120.096 119.070 -0.249 0.000 2.333 41 H HA 0.037 3.751 4.556 -1.404 0.000 0.302 41 H C -0.398 174.883 175.328 -0.077 0.000 1.075 41 H CA 1.625 57.613 56.048 -0.099 0.000 1.348 41 H CB 0.488 30.292 29.762 0.070 0.000 1.393 41 H HN 0.665 nan 8.280 nan 0.000 0.509 42 Q N 0.004 119.904 119.800 0.166 0.000 2.290 42 Q HA 0.431 3.926 4.340 -1.408 0.000 0.259 42 Q C 0.614 176.715 176.000 0.168 0.000 0.941 42 Q CA -0.326 55.554 55.803 0.128 0.000 0.912 42 Q CB 2.120 30.932 28.738 0.123 0.000 1.244 42 Q HN 0.184 nan 8.270 nan 0.000 0.441 43 A N 3.476 126.341 122.820 0.076 0.000 2.070 43 A HA -0.193 3.283 4.320 -1.408 0.000 0.220 43 A C 1.856 179.512 177.584 0.119 0.000 1.159 43 A CA 1.443 53.537 52.037 0.095 0.000 0.656 43 A CB -0.217 18.787 19.000 0.007 0.000 0.800 43 A HN 0.705 nan 8.150 nan 0.000 0.453 44 K N -0.325 120.123 120.400 0.080 0.000 2.432 44 K HA -0.088 3.387 4.320 -1.408 0.000 0.196 44 K C -0.260 176.354 176.600 0.023 0.000 1.038 44 K CA 1.263 57.576 56.287 0.043 0.000 0.986 44 K CB -0.200 32.316 32.500 0.027 0.000 0.782 44 K HN 0.262 nan 8.250 nan 0.000 0.485 45 D N 1.951 122.373 120.400 0.035 0.000 2.325 45 D HA -0.004 3.792 4.640 -1.408 0.000 0.234 45 D C 1.401 177.551 176.300 -0.251 0.000 1.122 45 D CA 0.373 54.328 54.000 -0.075 0.000 0.850 45 D CB 0.526 41.293 40.800 -0.055 0.000 0.921 45 D HN 0.396 nan 8.370 nan 0.000 0.513 46 S N 0.133 115.755 115.700 -0.130 0.000 2.382 46 S HA -0.178 3.447 4.470 -1.408 0.000 0.228 46 S C 1.532 176.036 174.600 -0.160 0.000 1.027 46 S CA 0.884 58.989 58.200 -0.159 0.000 0.991 46 S CB 0.049 63.268 63.200 0.031 0.000 0.823 46 S HN -0.024 nan 8.310 nan 0.000 0.469 47 D N 1.482 121.820 120.400 -0.103 0.000 2.183 47 D HA 0.037 3.832 4.640 -1.408 0.000 0.203 47 D C 2.003 178.245 176.300 -0.096 0.000 0.969 47 D CA 1.385 55.339 54.000 -0.078 0.000 0.842 47 D CB -0.578 40.194 40.800 -0.046 0.000 0.957 47 D HN 0.498 nan 8.370 nan 0.000 0.484 48 T N 0.107 114.583 114.554 -0.130 0.000 2.777 48 T HA -0.068 3.437 4.350 -1.408 0.000 0.266 48 T C 2.025 176.628 174.700 -0.162 0.000 1.040 48 T CA 1.296 63.321 62.100 -0.125 0.000 1.141 48 T CB -0.292 68.505 68.868 -0.119 0.000 0.868 48 T HN 0.148 nan 8.240 nan 0.000 0.444 49 A N 2.619 125.261 122.820 -0.296 0.000 1.883 49 A HA -0.182 3.293 4.320 -1.408 0.000 0.217 49 A C 2.289 179.787 177.584 -0.144 0.000 1.186 49 A CA 1.558 53.401 52.037 -0.324 0.000 0.624 49 A CB -0.670 17.892 19.000 -0.729 0.000 0.822 49 A HN 0.402 nan 8.150 nan 0.000 0.444 50 N N -0.527 118.104 118.700 -0.115 0.000 2.270 50 N HA -0.124 3.771 4.740 -1.408 0.000 0.181 50 N C 1.750 177.244 175.510 -0.026 0.000 1.016 50 N CA 1.315 54.340 53.050 -0.042 0.000 0.870 50 N CB -0.229 38.241 38.487 -0.027 0.000 0.979 50 N HN 0.673 nan 8.380 nan 0.000 0.431 51 K N 0.997 121.373 120.400 -0.040 0.000 2.026 51 K HA -0.119 3.356 4.320 -1.408 0.000 0.208 51 K C 2.056 178.648 176.600 -0.014 0.000 1.048 51 K CA 0.814 57.087 56.287 -0.024 0.000 0.929 51 K CB -0.131 32.351 32.500 -0.030 0.000 0.713 51 K HN -0.001 nan 8.250 nan 0.000 0.439 52 L N 2.051 123.260 121.223 -0.022 0.000 2.056 52 L HA -0.146 3.349 4.340 -1.408 0.000 0.207 52 L C 2.426 179.306 176.870 0.015 0.000 1.078 52 L CA 1.811 56.649 54.840 -0.004 0.000 0.749 52 L CB -0.562 41.491 42.059 -0.010 0.000 0.901 52 L HN 0.145 nan 8.230 nan 0.000 0.433 53 K N -0.569 119.841 120.400 0.017 0.000 2.044 53 K HA -0.263 3.212 4.320 -1.408 0.000 0.210 53 K C 1.746 178.369 176.600 0.038 0.000 1.049 53 K CA 2.182 58.495 56.287 0.042 0.000 0.927 53 K CB -0.317 32.213 32.500 0.050 0.000 0.713 53 K HN 0.377 nan 8.250 nan 0.000 0.443 54 D N 0.538 120.953 120.400 0.025 0.000 2.123 54 D HA -0.189 3.606 4.640 -1.408 0.000 0.196 54 D C 1.890 178.204 176.300 0.022 0.000 0.992 54 D CA 1.778 55.792 54.000 0.023 0.000 0.833 54 D CB -0.101 40.707 40.800 0.014 0.000 0.954 54 D HN 0.637 nan 8.370 nan 0.000 0.455 55 E N 0.232 120.444 120.200 0.019 0.000 2.216 55 E HA -0.051 3.455 4.350 -1.408 0.000 0.192 55 E C 2.133 178.749 176.600 0.025 0.000 0.988 55 E CA 0.388 56.799 56.400 0.019 0.000 0.834 55 E CB -0.417 29.292 29.700 0.015 0.000 0.772 55 E HN 0.231 nan 8.360 nan 0.000 0.479 56 L N 0.893 122.135 121.223 0.032 0.000 2.217 56 L HA -0.060 3.435 4.340 -1.408 0.000 0.211 56 L C 2.400 179.293 176.870 0.037 0.000 1.107 56 L CA 0.801 55.664 54.840 0.039 0.000 0.783 56 L CB -0.259 41.830 42.059 0.050 0.000 0.919 56 L HN 0.149 nan 8.230 nan 0.000 0.442 57 E N 0.177 120.401 120.200 0.039 0.000 2.204 57 E HA -0.172 3.333 4.350 -1.408 0.000 0.194 57 E C 1.197 177.815 176.600 0.029 0.000 0.989 57 E CA 0.926 57.349 56.400 0.038 0.000 0.824 57 E CB -0.045 29.681 29.700 0.044 0.000 0.756 57 E HN 0.506 nan 8.360 nan 0.000 0.477 58 D N 0.292 120.707 120.400 0.025 0.000 2.355 58 D HA -0.049 3.746 4.640 -1.408 0.000 0.218 58 D C 1.498 177.809 176.300 0.019 0.000 1.004 58 D CA 0.381 54.394 54.000 0.020 0.000 0.880 58 D CB 0.065 40.876 40.800 0.018 0.000 0.911 58 D HN 0.102 nan 8.370 nan 0.000 0.528 59 Q N -0.387 119.426 119.800 0.022 0.000 2.432 59 Q HA 0.205 3.700 4.340 -1.408 0.000 0.205 59 Q C 1.085 177.096 176.000 0.019 0.000 0.945 59 Q CA 0.697 56.513 55.803 0.021 0.000 0.924 59 Q CB 0.476 29.230 28.738 0.027 0.000 1.016 59 Q HN 0.282 nan 8.270 nan 0.000 0.503 60 G N -1.143 107.668 108.800 0.018 0.000 2.131 60 G HA2 -0.140 2.975 3.960 -1.408 0.000 0.201 60 G HA3 -0.140 2.975 3.960 -1.408 0.000 0.201 60 G C -0.113 174.792 174.900 0.008 0.000 1.000 60 G CA -0.069 45.039 45.100 0.014 0.000 0.680 60 G HN 0.494 nan 8.290 nan 0.000 0.514 61 A N -0.274 122.553 122.820 0.012 0.000 2.330 61 A HA 0.848 4.323 4.320 -1.408 0.000 0.329 61 A C 0.081 177.670 177.584 0.008 0.000 1.135 61 A CA -0.682 51.352 52.037 -0.004 0.000 0.817 61 A CB 1.243 20.244 19.000 0.002 0.000 1.269 61 A HN 0.128 nan 8.150 nan 0.000 0.469 62 K N 0.731 121.117 120.400 -0.023 0.000 2.156 62 K HA 0.577 4.052 4.320 -1.408 0.000 0.271 62 K C -1.247 175.409 176.600 0.094 0.000 0.995 62 K CA -0.337 55.983 56.287 0.055 0.000 0.890 62 K CB 1.689 34.244 32.500 0.091 0.000 1.073 62 K HN 0.382 nan 8.250 nan 0.000 0.454 63 V N 1.732 121.786 119.914 0.233 0.000 2.482 63 V HA 0.449 3.724 4.120 -1.408 0.000 0.295 63 V C -0.552 175.741 176.094 0.330 0.000 1.026 63 V CA -1.118 61.332 62.300 0.250 0.000 0.856 63 V CB 1.652 33.567 31.823 0.153 0.000 1.001 63 V HN 0.833 nan 8.190 nan 0.000 0.424 64 A N 6.008 129.088 122.820 0.433 0.000 2.304 64 A HA 0.923 4.398 4.320 -1.408 0.000 0.323 64 A C -0.741 177.080 177.584 0.395 0.000 1.195 64 A CA -0.506 51.757 52.037 0.376 0.000 0.826 64 A CB 0.852 20.027 19.000 0.291 0.000 1.184 64 A HN 0.804 nan 8.150 nan 0.000 0.496 65 L N 1.347 122.772 121.223 0.336 0.000 2.344 65 L HA 0.555 4.050 4.340 -1.408 0.000 0.272 65 L C -0.870 176.083 176.870 0.138 0.000 1.035 65 L CA -0.662 54.343 54.840 0.275 0.000 0.807 65 L CB 1.376 43.596 42.059 0.267 0.000 1.237 65 L HN 0.761 nan 8.230 nan 0.000 0.442 66 Y N 2.056 122.262 120.300 -0.156 0.000 2.298 66 Y HA 0.277 3.981 4.550 -1.409 0.000 0.322 66 Y C -0.564 174.989 175.900 -0.578 0.000 1.138 66 Y CA -1.013 56.785 58.100 -0.503 0.000 1.127 66 Y CB 1.411 39.487 38.460 -0.641 0.000 1.178 66 Y HN 0.608 nan 8.280 nan 0.000 0.428 67 Q N 3.718 122.846 119.800 -1.119 0.000 2.235 67 Q HA 0.774 4.269 4.340 -1.408 0.000 0.250 67 Q C -1.160 174.269 176.000 -0.952 0.000 0.909 67 Q CA -0.068 54.978 55.803 -1.261 0.000 0.910 67 Q CB 2.045 30.088 28.738 -1.158 0.000 1.223 67 Q HN 0.519 nan 8.270 nan 0.000 0.432 68 S N 1.537 116.883 115.700 -0.589 0.000 2.586 68 S HA 0.236 3.861 4.470 -1.408 0.000 0.277 68 S C -0.717 173.877 174.600 -0.009 0.000 1.131 68 S CA -0.608 57.450 58.200 -0.237 0.000 0.848 68 S CB 0.976 64.121 63.200 -0.091 0.000 1.091 68 S HN 0.735 nan 8.310 nan 0.000 0.453 69 D N 1.155 121.580 120.400 0.042 0.000 2.224 69 D HA 0.056 3.851 4.640 -1.408 0.000 0.205 69 D C 0.941 177.406 176.300 0.276 0.000 0.965 69 D CA 0.809 54.915 54.000 0.176 0.000 0.852 69 D CB -0.278 40.589 40.800 0.112 0.000 0.947 69 D HN 0.559 nan 8.370 nan 0.000 0.494 70 L N 0.487 121.803 121.223 0.154 0.000 3.713 70 L HA -0.266 3.229 4.340 -1.408 0.000 0.499 70 L C 0.977 177.965 176.870 0.197 0.000 1.281 70 L CA 0.683 55.590 54.840 0.111 0.000 0.796 70 L CB -1.360 40.636 42.059 -0.105 0.000 1.535 70 L HN 0.090 nan 8.230 nan 0.000 0.851 71 S N -2.125 113.677 115.700 0.171 0.000 2.549 71 S HA 0.344 3.969 4.470 -1.408 0.000 0.225 71 S C 0.438 175.156 174.600 0.197 0.000 1.039 71 S CA 0.122 58.431 58.200 0.181 0.000 0.942 71 S CB 0.280 63.566 63.200 0.143 0.000 0.881 71 S HN 0.755 nan 8.310 nan 0.000 0.503 72 N N 0.647 119.442 118.700 0.158 0.000 2.577 72 N HA 0.390 4.285 4.740 -1.408 0.000 0.285 72 N C 0.277 175.775 175.510 -0.020 0.000 1.309 72 N CA -0.908 52.215 53.050 0.122 0.000 0.798 72 N CB 0.637 39.152 38.487 0.047 0.000 1.463 72 N HN -0.007 nan 8.380 nan 0.000 0.518 73 E N -0.468 119.470 120.200 -0.436 0.000 2.153 73 E HA -0.279 3.226 4.350 -1.408 0.000 0.194 73 E C 1.142 177.582 176.600 -0.267 0.000 0.988 73 E CA 1.097 57.064 56.400 -0.722 0.000 0.811 73 E CB 0.086 29.000 29.700 -1.310 0.000 0.746 73 E HN 0.744 nan 8.360 nan 0.000 0.466 74 E N 0.551 120.650 120.200 -0.168 0.000 2.051 74 E HA -0.257 3.249 4.350 -1.408 0.000 0.192 74 E C 1.786 178.375 176.600 -0.018 0.000 0.991 74 E CA 1.404 57.761 56.400 -0.072 0.000 0.799 74 E CB 0.005 29.678 29.700 -0.045 0.000 0.748 74 E HN 0.324 nan 8.360 nan 0.000 0.449 75 E N -0.160 120.043 120.200 0.005 0.000 2.106 75 E HA -0.133 3.372 4.350 -1.408 0.000 0.192 75 E C 2.171 178.803 176.600 0.054 0.000 0.984 75 E CA 1.092 57.521 56.400 0.048 0.000 0.806 75 E CB 0.217 29.951 29.700 0.058 0.000 0.750 75 E HN 0.145 nan 8.360 nan 0.000 0.458 76 V N 1.208 121.154 119.914 0.053 0.000 2.307 76 V HA -0.253 3.022 4.120 -1.408 0.000 0.245 76 V C 2.319 178.469 176.094 0.094 0.000 1.045 76 V CA 1.748 64.108 62.300 0.100 0.000 1.024 76 V CB -0.709 31.236 31.823 0.203 0.000 0.651 76 V HN 0.318 nan 8.190 nan 0.000 0.449 77 A N -0.082 122.758 122.820 0.035 0.000 1.892 77 A HA -0.295 3.181 4.320 -1.408 0.000 0.218 77 A C 2.278 179.847 177.584 -0.025 0.000 1.188 77 A CA 2.273 54.321 52.037 0.019 0.000 0.631 77 A CB -0.510 18.493 19.000 0.004 0.000 0.822 77 A HN 0.546 nan 8.150 nan 0.000 0.447 78 K N -0.976 119.414 120.400 -0.017 0.000 2.211 78 K HA -0.069 3.406 4.320 -1.408 0.000 0.203 78 K C 1.861 178.323 176.600 -0.231 0.000 1.050 78 K CA 1.111 57.380 56.287 -0.030 0.000 0.945 78 K CB -0.295 32.250 32.500 0.076 0.000 0.732 78 K HN 0.444 nan 8.250 nan 0.000 0.451 79 L N 0.244 121.271 121.223 -0.326 0.000 2.017 79 L HA -0.114 3.381 4.340 -1.408 0.000 0.208 79 L C 1.685 178.151 176.870 -0.673 0.000 1.073 79 L CA 1.794 56.203 54.840 -0.718 0.000 0.745 79 L CB -0.429 41.281 42.059 -0.581 0.000 0.894 79 L HN 0.012 nan 8.230 nan 0.000 0.432 80 F N -0.147 119.542 119.950 -0.435 0.000 2.367 80 F HA -0.068 3.613 4.527 -1.409 0.000 0.298 80 F C 2.197 177.677 175.800 -0.533 0.000 1.094 80 F CA 0.885 58.538 58.000 -0.579 0.000 1.409 80 F CB -0.610 37.842 39.000 -0.913 0.000 1.064 80 F HN 0.146 nan 8.300 nan 0.000 0.528 81 D N 0.029 120.286 120.400 -0.237 0.000 2.097 81 D HA -0.223 3.572 4.640 -1.408 0.000 0.195 81 D C 2.093 178.371 176.300 -0.038 0.000 0.989 81 D CA 1.216 55.209 54.000 -0.012 0.000 0.827 81 D CB -0.755 40.066 40.800 0.036 0.000 0.966 81 D HN 0.234 nan 8.370 nan 0.000 0.456 82 F N 1.620 121.403 119.950 -0.278 0.000 2.126 82 F HA -0.220 3.462 4.527 -1.407 0.000 0.299 82 F C 2.159 177.815 175.800 -0.240 0.000 1.096 82 F CA 1.671 59.488 58.000 -0.305 0.000 1.255 82 F CB -0.144 38.489 39.000 -0.612 0.000 0.997 82 F HN -0.062 nan 8.300 nan 0.000 0.479 83 A N -0.028 122.708 122.820 -0.141 0.000 1.873 83 A HA -0.189 3.286 4.320 -1.408 0.000 0.215 83 A C 2.205 179.743 177.584 -0.077 0.000 1.186 83 A CA 1.751 53.737 52.037 -0.086 0.000 0.616 83 A CB -0.940 18.053 19.000 -0.012 0.000 0.823 83 A HN 0.506 nan 8.150 nan 0.000 0.442 84 E N -0.531 119.659 120.200 -0.017 0.000 2.110 84 E HA -0.202 3.303 4.350 -1.408 0.000 0.193 84 E C 2.075 178.628 176.600 -0.078 0.000 0.988 84 E CA 1.096 57.507 56.400 0.019 0.000 0.804 84 E CB -0.107 29.667 29.700 0.124 0.000 0.745 84 E HN 0.517 nan 8.360 nan 0.000 0.458 85 K N 1.012 121.312 120.400 -0.168 0.000 2.097 85 K HA -0.177 3.298 4.320 -1.408 0.000 0.206 85 K C 1.544 177.951 176.600 -0.323 0.000 1.049 85 K CA 1.254 57.408 56.287 -0.222 0.000 0.933 85 K CB 0.159 32.512 32.500 -0.245 0.000 0.717 85 K HN 0.151 nan 8.250 nan 0.000 0.442 86 E N -1.542 118.354 120.200 -0.507 0.000 2.251 86 E HA -0.001 3.504 4.350 -1.408 0.000 0.194 86 E C 0.918 177.120 176.600 -0.663 0.000 0.964 86 E CA 0.478 56.452 56.400 -0.711 0.000 0.868 86 E CB 0.286 29.310 29.700 -1.126 0.000 0.828 86 E HN 0.224 nan 8.360 nan 0.000 0.481 87 F N -0.251 119.615 119.950 -0.139 0.000 2.817 87 F HA 0.325 4.007 4.527 -1.409 0.000 0.333 87 F C 1.002 176.765 175.800 -0.062 0.000 1.085 87 F CA 0.384 58.332 58.000 -0.086 0.000 1.170 87 F CB 1.158 40.114 39.000 -0.073 0.000 1.066 87 F HN -0.004 nan 8.300 nan 0.000 0.564 88 G N 1.104 109.952 108.800 0.080 0.000 2.698 88 G HA2 -0.216 2.899 3.960 -1.408 0.000 0.225 88 G HA3 -0.216 2.899 3.960 -1.408 0.000 0.225 88 G C -0.301 174.644 174.900 0.075 0.000 1.345 88 G CA -1.025 44.107 45.100 0.054 0.000 0.871 88 G HN 0.098 nan 8.290 nan 0.000 0.540 89 K N -0.500 119.933 120.400 0.054 0.000 2.527 89 K HA 0.297 3.772 4.320 -1.408 0.000 0.278 89 K C 0.837 177.477 176.600 0.068 0.000 0.981 89 K CA -0.019 56.305 56.287 0.062 0.000 1.009 89 K CB 0.604 33.122 32.500 0.030 0.000 0.895 89 K HN 0.484 nan 8.250 nan 0.000 0.493 90 V N 3.195 123.163 119.914 0.091 0.000 2.732 90 V HA -0.028 3.248 4.120 -1.408 0.000 0.297 90 V C 0.869 176.997 176.094 0.055 0.000 1.060 90 V CA 0.154 62.506 62.300 0.088 0.000 1.038 90 V CB 1.292 33.207 31.823 0.154 0.000 1.003 90 V HN 0.827 nan 8.190 nan 0.000 0.481 91 D N 2.115 122.537 120.400 0.036 0.000 2.463 91 D HA 0.293 4.088 4.640 -1.408 0.000 0.237 91 D C 0.167 176.539 176.300 0.120 0.000 1.013 91 D CA 0.850 54.886 54.000 0.060 0.000 0.910 91 D CB 1.138 41.929 40.800 -0.016 0.000 1.080 91 D HN 0.374 nan 8.370 nan 0.000 0.498 92 I N 0.909 121.519 120.570 0.067 0.000 2.534 92 I HA 0.419 3.744 4.170 -1.408 0.000 0.288 92 I C -1.099 175.091 176.117 0.122 0.000 1.077 92 I CA -0.751 60.609 61.300 0.100 0.000 1.051 92 I CB 2.402 40.367 38.000 -0.059 0.000 1.234 92 I HN -0.191 nan 8.210 nan 0.000 0.425 93 A N 7.856 130.808 122.820 0.221 0.000 2.319 93 A HA 0.842 4.318 4.320 -1.408 0.000 0.310 93 A C -0.903 176.971 177.584 0.483 0.000 1.152 93 A CA -0.432 51.827 52.037 0.369 0.000 0.783 93 A CB 0.847 20.044 19.000 0.328 0.000 1.184 93 A HN 0.495 nan 8.150 nan 0.000 0.474 94 I N 2.736 123.591 120.570 0.475 0.000 2.410 94 I HA 0.268 3.593 4.170 -1.408 0.000 0.286 94 I C -0.436 175.697 176.117 0.026 0.000 1.009 94 I CA -0.716 60.749 61.300 0.275 0.000 1.111 94 I CB 1.357 39.496 38.000 0.232 0.000 1.262 94 I HN 0.674 nan 8.210 nan 0.000 0.443 95 N N 4.243 122.758 118.700 -0.308 0.000 2.500 95 N HA 0.197 4.092 4.740 -1.408 0.000 0.236 95 N C 0.957 176.346 175.510 -0.202 0.000 1.022 95 N CA -0.098 52.583 53.050 -0.615 0.000 0.935 95 N CB 1.019 38.897 38.487 -1.015 0.000 1.147 95 N HN 0.714 nan 8.380 nan 0.000 0.512 96 T N 0.031 114.532 114.554 -0.088 0.000 3.039 96 T HA 0.190 3.695 4.350 -1.408 0.000 0.250 96 T C 0.523 175.225 174.700 0.004 0.000 1.052 96 T CA 0.241 62.332 62.100 -0.014 0.000 1.125 96 T CB 0.046 68.931 68.868 0.029 0.000 0.908 96 T HN 0.149 nan 8.240 nan 0.000 0.473 97 V N 0.283 120.224 119.914 0.045 0.000 2.932 97 V HA 0.724 3.999 4.120 -1.408 0.000 0.307 97 V C 0.373 176.549 176.094 0.137 0.000 1.147 97 V CA -0.439 61.907 62.300 0.077 0.000 0.951 97 V CB 1.848 33.718 31.823 0.078 0.000 1.031 97 V HN 0.580 nan 8.190 nan 0.000 0.426 98 G N 3.497 112.346 108.800 0.082 0.000 2.582 98 G HA2 0.382 3.497 3.960 -1.408 0.000 0.232 98 G HA3 0.382 3.497 3.960 -1.408 0.000 0.232 98 G C -0.286 174.513 174.900 -0.168 0.000 1.458 98 G CA -0.447 44.686 45.100 0.054 0.000 1.062 98 G HN 0.952 nan 8.290 nan 0.000 0.566 99 K N -0.800 119.491 120.400 -0.181 0.000 2.218 99 K HA 0.467 3.942 4.320 -1.408 0.000 0.276 99 K C 0.237 176.799 176.600 -0.062 0.000 1.022 99 K CA -0.739 55.398 56.287 -0.250 0.000 0.946 99 K CB 1.548 33.961 32.500 -0.144 0.000 1.000 99 K HN 0.365 nan 8.250 nan 0.000 0.468 100 V N 0.947 120.838 119.914 -0.039 0.000 3.369 100 V HA 0.376 3.651 4.120 -1.408 0.000 0.309 100 V C 0.112 176.263 176.094 0.094 0.000 1.069 100 V CA -1.238 61.100 62.300 0.064 0.000 1.042 100 V CB 0.297 32.170 31.823 0.082 0.000 1.192 100 V HN 0.736 nan 8.190 nan 0.000 0.447 101 L N 0.764 122.074 121.223 0.145 0.000 2.367 101 L HA 0.381 3.876 4.340 -1.408 0.000 0.275 101 L C 0.880 177.882 176.870 0.221 0.000 1.129 101 L CA -0.045 54.891 54.840 0.160 0.000 0.839 101 L CB 0.720 42.860 42.059 0.135 0.000 1.133 101 L HN 0.706 nan 8.230 nan 0.000 0.453 102 K N 1.388 121.866 120.400 0.130 0.000 2.355 102 K HA 0.230 3.705 4.320 -1.408 0.000 0.198 102 K C -0.066 176.580 176.600 0.076 0.000 1.039 102 K CA 0.175 56.519 56.287 0.095 0.000 1.075 102 K CB 0.498 33.025 32.500 0.045 0.000 0.870 102 K HN 0.306 nan 8.250 nan 0.000 0.540 103 K N 0.710 121.167 120.400 0.096 0.000 2.267 103 K HA 0.385 3.860 4.320 -1.408 0.000 0.246 103 K C -2.745 173.963 176.600 0.181 0.000 0.954 103 K CA -2.545 53.780 56.287 0.064 0.000 0.824 103 K CB 1.482 33.968 32.500 -0.023 0.000 1.167 103 K HN -0.281 nan 8.250 nan 0.000 0.431 104 P HA 0.061 nan 4.420 nan 0.000 0.269 104 P C 0.519 177.935 177.300 0.193 0.000 1.209 104 P CA 0.105 63.340 63.100 0.225 0.000 0.776 104 P CB 0.498 32.262 31.700 0.107 0.000 0.876 105 I N 1.684 122.424 120.570 0.283 0.000 2.286 105 I HA -0.225 3.100 4.170 -1.408 0.000 0.248 105 I C 1.893 178.124 176.117 0.190 0.000 1.115 105 I CA 1.319 62.769 61.300 0.250 0.000 1.392 105 I CB -0.367 37.808 38.000 0.292 0.000 1.065 105 I HN 0.169 nan 8.210 nan 0.000 0.418 106 V N 0.078 120.100 119.914 0.180 0.000 2.469 106 V HA -0.249 3.026 4.120 -1.408 0.000 0.251 106 V C 1.667 177.811 176.094 0.084 0.000 1.064 106 V CA 1.743 64.131 62.300 0.147 0.000 1.066 106 V CB -0.920 30.974 31.823 0.117 0.000 0.667 106 V HN 0.488 nan 8.190 nan 0.000 0.461 107 E N -0.037 120.186 120.200 0.040 0.000 2.463 107 E HA 0.123 3.629 4.350 -1.408 0.000 0.193 107 E C 0.097 176.646 176.600 -0.085 0.000 1.041 107 E CA -0.006 56.389 56.400 -0.009 0.000 0.879 107 E CB 0.316 30.013 29.700 -0.005 0.000 0.997 107 E HN 0.557 nan 8.360 nan 0.000 0.478 108 T N 0.741 115.200 114.554 -0.158 0.000 2.823 108 T HA 0.293 3.798 4.350 -1.408 0.000 0.279 108 T C 0.036 174.512 174.700 -0.373 0.000 0.998 108 T CA -0.762 61.100 62.100 -0.397 0.000 0.994 108 T CB 1.723 70.089 68.868 -0.837 0.000 0.960 108 T HN 0.064 nan 8.240 nan 0.000 0.448 109 S N 1.700 117.213 115.700 -0.311 0.000 2.707 109 S HA 0.364 3.989 4.470 -1.408 0.000 0.276 109 S C 1.068 175.618 174.600 -0.084 0.000 1.179 109 S CA -0.664 57.458 58.200 -0.131 0.000 0.992 109 S CB 1.255 64.419 63.200 -0.060 0.000 1.030 109 S HN 0.735 nan 8.310 nan 0.000 0.554 110 E N 0.176 120.435 120.200 0.098 0.000 2.150 110 E HA -0.024 3.481 4.350 -1.408 0.000 0.193 110 E C 2.155 178.824 176.600 0.115 0.000 0.985 110 E CA 1.033 57.554 56.400 0.203 0.000 0.814 110 E CB -0.391 29.436 29.700 0.213 0.000 0.752 110 E HN 0.771 nan 8.360 nan 0.000 0.466 111 A N 1.421 124.265 122.820 0.040 0.000 1.929 111 A HA -0.199 3.276 4.320 -1.408 0.000 0.216 111 A C 1.827 179.402 177.584 -0.015 0.000 1.176 111 A CA 1.445 53.490 52.037 0.013 0.000 0.628 111 A CB -0.400 18.599 19.000 -0.002 0.000 0.816 111 A HN 0.338 nan 8.150 nan 0.000 0.444 112 E N -1.607 118.542 120.200 -0.085 0.000 2.358 112 E HA -0.053 3.452 4.350 -1.408 0.000 0.195 112 E C 1.383 177.882 176.600 -0.169 0.000 1.010 112 E CA 0.512 56.823 56.400 -0.148 0.000 0.856 112 E CB -0.302 29.265 29.700 -0.222 0.000 0.795 112 E HN 0.533 nan 8.360 nan 0.000 0.504 113 F N 2.195 122.081 119.950 -0.106 0.000 2.163 113 F HA -0.049 3.452 4.527 -1.710 0.000 0.297 113 F C 2.058 177.826 175.800 -0.054 0.000 1.094 113 F CA 1.347 59.283 58.000 -0.108 0.000 1.290 113 F CB -0.392 38.508 39.000 -0.168 0.000 1.017 113 F HN 0.009 nan 8.300 nan 0.000 0.483 114 D N -0.320 120.175 120.400 0.159 0.000 2.144 114 D HA -0.128 3.667 4.640 -1.408 0.000 0.200 114 D C 2.187 178.523 176.300 0.060 0.000 0.978 114 D CA 1.154 55.206 54.000 0.087 0.000 0.833 114 D CB -0.054 40.781 40.800 0.058 0.000 0.961 114 D HN 0.151 nan 8.370 nan 0.000 0.470 115 A N -0.141 122.704 122.820 0.042 0.000 1.969 115 A HA -0.104 3.371 4.320 -1.408 0.000 0.218 115 A C 2.212 179.820 177.584 0.040 0.000 1.169 115 A CA 1.083 53.137 52.037 0.029 0.000 0.635 115 A CB -0.537 18.467 19.000 0.005 0.000 0.810 115 A HN 0.296 nan 8.150 nan 0.000 0.445 116 M N -0.618 119.011 119.600 0.049 0.000 2.229 116 M HA -0.121 3.514 4.480 -1.408 0.000 0.264 116 M C 1.278 177.630 176.300 0.086 0.000 1.063 116 M CA 1.312 56.652 55.300 0.066 0.000 1.114 116 M CB -0.361 32.288 32.600 0.082 0.000 1.387 116 M HN 0.275 nan 8.290 nan 0.000 0.420 117 D N -0.112 120.342 120.400 0.091 0.000 2.117 117 D HA -0.102 3.693 4.640 -1.408 0.000 0.198 117 D C 1.959 178.307 176.300 0.080 0.000 0.982 117 D CA 1.459 55.510 54.000 0.086 0.000 0.828 117 D CB -0.395 40.448 40.800 0.071 0.000 0.967 117 D HN 0.263 nan 8.370 nan 0.000 0.464 118 T N 0.902 115.496 114.554 0.067 0.000 2.746 118 T HA -0.070 3.435 4.350 -1.408 0.000 0.267 118 T C 2.210 176.949 174.700 0.065 0.000 1.039 118 T CA 0.571 62.708 62.100 0.061 0.000 1.142 118 T CB -0.160 68.735 68.868 0.045 0.000 0.866 118 T HN 0.149 nan 8.240 nan 0.000 0.444 119 I N 1.528 122.140 120.570 0.069 0.000 2.142 119 I HA -0.192 3.133 4.170 -1.408 0.000 0.240 119 I C 2.431 178.604 176.117 0.094 0.000 1.078 119 I CA 1.023 62.372 61.300 0.081 0.000 1.343 119 I CB -0.359 37.689 38.000 0.080 0.000 1.046 119 I HN 0.163 nan 8.210 nan 0.000 0.405 120 N N 1.044 119.803 118.700 0.097 0.000 2.166 120 N HA -0.155 3.740 4.740 -1.408 0.000 0.186 120 N C 1.536 177.116 175.510 0.117 0.000 1.019 120 N CA 1.122 54.237 53.050 0.108 0.000 0.856 120 N CB -0.605 37.945 38.487 0.106 0.000 0.993 120 N HN 0.360 nan 8.380 nan 0.000 0.426 121 N N 0.987 119.764 118.700 0.128 0.000 2.166 121 N HA -0.108 3.787 4.740 -1.408 0.000 0.186 121 N C 1.645 177.229 175.510 0.122 0.000 1.019 121 N CA 0.753 53.926 53.050 0.205 0.000 0.856 121 N CB -0.103 38.528 38.487 0.240 0.000 0.993 121 N HN 0.363 nan 8.380 nan 0.000 0.426 122 K N 0.684 121.080 120.400 -0.007 0.000 2.025 122 K HA -0.002 3.473 4.320 -1.408 0.000 0.207 122 K C 1.888 178.285 176.600 -0.337 0.000 1.049 122 K CA 0.657 56.788 56.287 -0.261 0.000 0.933 122 K CB 0.053 32.456 32.500 -0.161 0.000 0.714 122 K HN -0.118 nan 8.250 nan 0.000 0.438 123 V N 1.095 121.019 119.914 0.016 0.000 2.407 123 V HA -0.257 3.019 4.120 -1.408 0.000 0.248 123 V C 2.282 178.494 176.094 0.197 0.000 1.055 123 V CA 2.026 64.451 62.300 0.209 0.000 1.049 123 V CB -0.609 31.353 31.823 0.231 0.000 0.662 123 V HN 0.439 nan 8.190 nan 0.000 0.455 124 A N -0.946 121.948 122.820 0.124 0.000 1.930 124 A HA -0.241 3.235 4.320 -1.408 0.000 0.217 124 A C 2.150 179.800 177.584 0.111 0.000 1.175 124 A CA 1.853 53.976 52.037 0.144 0.000 0.627 124 A CB -0.733 18.355 19.000 0.147 0.000 0.815 124 A HN 0.644 nan 8.150 nan 0.000 0.443 125 Y N -0.284 119.873 120.300 -0.238 0.000 2.128 125 Y HA -0.245 3.460 4.550 -1.409 0.000 0.284 125 Y C 1.934 177.723 175.900 -0.185 0.000 1.154 125 Y CA 1.979 59.783 58.100 -0.494 0.000 1.149 125 Y CB -0.492 37.319 38.460 -1.082 0.000 0.976 125 Y HN 0.318 nan 8.280 nan 0.000 0.505 126 F N -1.629 118.307 119.950 -0.022 0.000 2.234 126 F HA -0.194 3.488 4.527 -1.407 0.000 0.299 126 F C 2.205 177.982 175.800 -0.038 0.000 1.087 126 F CA 0.744 58.710 58.000 -0.056 0.000 1.340 126 F CB -0.573 38.480 39.000 0.087 0.000 1.031 126 F HN 0.146 nan 8.300 nan 0.000 0.500 127 F N 1.244 121.269 119.950 0.125 0.000 2.102 127 F HA -0.217 3.467 4.527 -1.406 0.000 0.298 127 F C 2.131 177.893 175.800 -0.064 0.000 1.105 127 F CA 1.551 59.627 58.000 0.127 0.000 1.239 127 F CB -0.456 38.642 39.000 0.164 0.000 0.991 127 F HN -0.178 nan 8.300 nan 0.000 0.474 128 I N 0.318 120.947 120.570 0.097 0.000 2.127 128 I HA -0.350 2.975 4.170 -1.408 0.000 0.241 128 I C 2.544 178.504 176.117 -0.262 0.000 1.075 128 I CA 1.797 63.055 61.300 -0.071 0.000 1.334 128 I CB -0.621 37.343 38.000 -0.060 0.000 1.040 128 I HN 0.106 nan 8.210 nan 0.000 0.405 129 K N 0.396 120.599 120.400 -0.328 0.000 2.032 129 K HA -0.236 3.239 4.320 -1.408 0.000 0.209 129 K C 2.209 178.637 176.600 -0.287 0.000 1.048 129 K CA 1.468 57.565 56.287 -0.317 0.000 0.927 129 K CB 0.042 32.330 32.500 -0.353 0.000 0.712 129 K HN 0.249 nan 8.250 nan 0.000 0.441 130 Q N -0.375 119.216 119.800 -0.349 0.000 2.245 130 Q HA 0.004 3.499 4.340 -1.408 0.000 0.201 130 Q C 1.972 177.412 176.000 -0.934 0.000 0.955 130 Q CA 1.057 56.598 55.803 -0.437 0.000 0.870 130 Q CB 0.052 28.619 28.738 -0.286 0.000 0.945 130 Q HN 0.395 nan 8.270 nan 0.000 0.461 131 A N 1.311 123.330 122.820 -1.335 0.000 1.858 131 A HA -0.087 3.388 4.320 -1.408 0.000 0.216 131 A C 2.334 179.595 177.584 -0.539 0.000 1.190 131 A CA 1.923 53.140 52.037 -1.367 0.000 0.617 131 A CB -0.754 17.697 19.000 -0.915 0.000 0.827 131 A HN 0.344 nan 8.150 nan 0.000 0.443 132 A N -0.602 122.003 122.820 -0.358 0.000 1.978 132 A HA -0.179 3.296 4.320 -1.408 0.000 0.220 132 A C 2.085 179.575 177.584 -0.158 0.000 1.170 132 A CA 2.030 53.947 52.037 -0.200 0.000 0.636 132 A CB -0.406 18.493 19.000 -0.168 0.000 0.810 132 A HN 0.514 nan 8.150 nan 0.000 0.448 133 K N -1.561 118.743 120.400 -0.161 0.000 2.432 133 K HA -0.066 3.409 4.320 -1.408 0.000 0.196 133 K C 0.240 176.671 176.600 -0.282 0.000 1.038 133 K CA 0.778 56.960 56.287 -0.174 0.000 0.986 133 K CB -0.049 32.356 32.500 -0.158 0.000 0.782 133 K HN 0.682 nan 8.250 nan 0.000 0.485 134 H N -1.298 117.664 119.070 -0.180 0.000 2.567 134 H HA 0.252 3.963 4.556 -1.408 0.000 0.267 134 H C -0.900 174.385 175.328 -0.071 0.000 1.148 134 H CA -0.232 55.757 56.048 -0.099 0.000 1.031 134 H CB 0.467 30.198 29.762 -0.050 0.000 1.691 134 H HN 0.022 nan 8.280 nan 0.000 0.588 135 M N 0.803 120.395 119.600 -0.013 0.000 2.456 135 M HA 0.358 3.993 4.480 -1.408 0.000 0.324 135 M C -0.814 175.479 176.300 -0.013 0.000 1.124 135 M CA -0.856 54.438 55.300 -0.010 0.000 0.959 135 M CB 1.184 33.755 32.600 -0.047 0.000 1.692 135 M HN 0.055 nan 8.290 nan 0.000 0.444 136 N N 3.943 122.649 118.700 0.009 0.000 2.415 136 N HA 0.295 4.190 4.740 -1.408 0.000 0.248 136 N C -2.551 172.961 175.510 0.003 0.000 1.271 136 N CA -0.765 52.291 53.050 0.011 0.000 0.913 136 N CB 0.051 38.558 38.487 0.032 0.000 1.129 136 N HN 0.416 nan 8.380 nan 0.000 0.444 137 P HA 0.115 nan 4.420 nan 0.000 0.270 137 P C -0.379 176.917 177.300 -0.008 0.000 1.223 137 P CA 0.132 63.224 63.100 -0.013 0.000 0.785 137 P CB 0.247 31.941 31.700 -0.010 0.000 0.923 138 N N -2.546 116.120 118.700 -0.057 0.000 2.776 138 N HA -0.155 3.740 4.740 -1.408 0.000 0.250 138 N C 0.488 175.890 175.510 -0.180 0.000 1.112 138 N CA 0.501 53.468 53.050 -0.138 0.000 0.733 138 N CB -1.778 36.617 38.487 -0.153 0.000 1.097 138 N HN 0.613 nan 8.380 nan 0.000 0.558 139 G N -0.748 107.969 108.800 -0.138 0.000 2.528 139 G HA2 0.493 3.608 3.960 -1.408 0.000 0.289 139 G HA3 0.493 3.608 3.960 -1.408 0.000 0.289 139 G C -0.738 173.980 174.900 -0.305 0.000 1.192 139 G CA -0.310 44.736 45.100 -0.089 0.000 0.921 139 G HN 0.340 nan 8.290 nan 0.000 0.512 140 H N -0.154 118.983 119.070 0.111 0.000 2.689 140 H HA 0.339 4.050 4.556 -1.409 0.000 0.346 140 H C -0.684 174.709 175.328 0.109 0.000 1.037 140 H CA -0.251 55.863 56.048 0.110 0.000 1.234 140 H CB 1.952 31.805 29.762 0.150 0.000 1.572 140 H HN 0.219 nan 8.280 nan 0.000 0.524 141 I N 4.659 125.343 120.570 0.190 0.000 2.404 141 I HA 0.361 3.686 4.170 -1.408 0.000 0.293 141 I C -0.151 176.085 176.117 0.198 0.000 0.992 141 I CA -0.526 60.893 61.300 0.198 0.000 1.149 141 I CB 1.630 39.709 38.000 0.131 0.000 1.315 141 I HN 0.330 nan 8.210 nan 0.000 0.446 142 I N 4.887 125.591 120.570 0.223 0.000 2.512 142 I HA 0.298 3.623 4.170 -1.408 0.000 0.287 142 I C -0.558 175.628 176.117 0.115 0.000 1.069 142 I CA -0.242 61.151 61.300 0.156 0.000 1.056 142 I CB 2.324 40.417 38.000 0.154 0.000 1.229 142 I HN 0.486 nan 8.210 nan 0.000 0.429 143 T N 6.200 120.795 114.554 0.069 0.000 2.794 143 T HA 0.494 3.999 4.350 -1.408 0.000 0.280 143 T C -0.047 174.655 174.700 0.003 0.000 0.987 143 T CA -0.455 61.654 62.100 0.015 0.000 0.993 143 T CB 1.383 70.278 68.868 0.044 0.000 0.939 143 T HN 0.154 nan 8.240 nan 0.000 0.449 144 I N 3.178 123.740 120.570 -0.014 0.000 2.308 144 I HA 0.326 3.651 4.170 -1.408 0.000 0.293 144 I C 0.737 176.859 176.117 0.009 0.000 1.078 144 I CA -0.958 60.337 61.300 -0.009 0.000 1.292 144 I CB -0.128 37.863 38.000 -0.015 0.000 1.423 144 I HN 0.705 nan 8.210 nan 0.000 0.493 145 A N 6.251 129.075 122.820 0.007 0.000 2.343 145 A HA 0.591 4.066 4.320 -1.408 0.000 0.305 145 A C 0.483 178.117 177.584 0.084 0.000 1.308 145 A CA -0.307 51.752 52.037 0.036 0.000 0.949 145 A CB -0.203 18.797 19.000 0.000 0.000 1.148 145 A HN 0.752 nan 8.150 nan 0.000 0.545 146 T N -0.428 114.200 114.554 0.124 0.000 2.876 146 T HA 0.675 4.180 4.350 -1.408 0.000 0.289 146 T C -0.318 174.482 174.700 0.167 0.000 1.014 146 T CA -0.607 61.613 62.100 0.200 0.000 0.986 146 T CB 1.681 70.734 68.868 0.308 0.000 1.021 146 T HN 0.648 nan 8.240 nan 0.000 0.458 147 S N 1.995 117.768 115.700 0.122 0.000 2.498 147 S HA 0.447 4.072 4.470 -1.408 0.000 0.317 147 S C 0.924 175.480 174.600 -0.073 0.000 1.090 147 S CA -0.960 57.261 58.200 0.035 0.000 1.089 147 S CB 0.401 63.600 63.200 -0.002 0.000 0.997 147 S HN 0.714 nan 8.310 nan 0.000 0.470 148 L N 4.342 125.530 121.223 -0.057 0.000 2.093 148 L HA -0.007 3.489 4.340 -1.408 0.000 0.208 148 L C 2.242 178.848 176.870 -0.439 0.000 1.085 148 L CA 0.806 55.519 54.840 -0.212 0.000 0.755 148 L CB -0.354 41.743 42.059 0.062 0.000 0.904 148 L HN 0.672 nan 8.230 nan 0.000 0.435 149 L N -0.015 121.069 121.223 -0.232 0.000 2.056 149 L HA -0.069 3.426 4.340 -1.408 0.000 0.207 149 L C 2.558 179.290 176.870 -0.231 0.000 1.078 149 L CA 1.948 56.666 54.840 -0.203 0.000 0.749 149 L CB -0.665 41.375 42.059 -0.032 0.000 0.901 149 L HN 0.111 nan 8.230 nan 0.000 0.433 150 A N -0.433 122.237 122.820 -0.251 0.000 1.969 150 A HA -0.002 3.473 4.320 -1.408 0.000 0.218 150 A C 2.414 179.599 177.584 -0.665 0.000 1.169 150 A CA 1.489 53.312 52.037 -0.357 0.000 0.635 150 A CB -1.036 17.778 19.000 -0.310 0.000 0.810 150 A HN 0.573 nan 8.150 nan 0.000 0.445 151 A N -1.634 120.814 122.820 -0.619 0.000 1.968 151 A HA -0.023 3.452 4.320 -1.408 0.000 0.217 151 A C 2.089 179.453 177.584 -0.367 0.000 1.169 151 A CA 1.534 53.242 52.037 -0.548 0.000 0.638 151 A CB -0.632 18.026 19.000 -0.570 0.000 0.812 151 A HN 0.724 nan 8.150 nan 0.000 0.446 152 Y N 1.512 121.467 120.300 -0.576 0.000 2.243 152 Y HA -0.116 4.598 4.550 0.274 0.000 0.293 152 Y C 2.662 178.401 175.900 -0.268 0.000 1.124 152 Y CA 2.178 59.971 58.100 -0.511 0.000 1.159 152 Y CB -0.515 37.394 38.460 -0.918 0.000 1.008 152 Y HN 0.368 nan 8.280 nan 0.000 0.527 153 T N -3.598 110.746 114.554 -0.351 0.000 3.067 153 T HA 0.276 3.781 4.350 -1.408 0.000 0.257 153 T C 1.769 176.398 174.700 -0.119 0.000 1.105 153 T CA 0.737 62.669 62.100 -0.280 0.000 1.104 153 T CB -0.391 68.399 68.868 -0.130 0.000 0.925 153 T HN 0.677 nan 8.240 nan 0.000 0.498 154 G N 0.734 109.437 108.800 -0.162 0.000 2.175 154 G HA2 -0.222 2.893 3.960 -1.408 0.000 0.244 154 G HA3 -0.222 2.893 3.960 -1.408 0.000 0.244 154 G C -0.010 174.861 174.900 -0.047 0.000 0.982 154 G CA -0.156 44.911 45.100 -0.056 0.000 0.641 154 G HN 0.541 nan 8.290 nan 0.000 0.527 155 F N 2.103 121.914 119.950 -0.232 0.000 2.652 155 F HA 0.514 4.192 4.527 -1.416 0.000 0.352 155 F C 0.571 176.264 175.800 -0.179 0.000 1.259 155 F CA -0.572 57.343 58.000 -0.142 0.000 1.249 155 F CB -0.209 38.715 39.000 -0.125 0.000 1.628 155 F HN 0.157 nan 8.300 nan 0.000 0.654 156 Y N 0.415 120.722 120.300 0.013 0.000 2.304 156 Y HA 0.275 3.988 4.550 -1.395 0.000 0.328 156 Y C 0.832 176.733 175.900 0.002 0.000 1.123 156 Y CA -0.785 57.337 58.100 0.036 0.000 1.218 156 Y CB 0.821 39.297 38.460 0.027 0.000 1.207 156 Y HN 0.316 nan 8.280 nan 0.000 0.495 157 S N 1.069 116.876 115.700 0.178 0.000 2.616 157 S HA 0.695 4.320 4.470 -1.408 0.000 0.277 157 S C -0.163 174.310 174.600 -0.211 0.000 1.234 157 S CA -0.620 57.586 58.200 0.009 0.000 1.028 157 S CB 1.974 65.199 63.200 0.042 0.000 0.988 157 S HN 0.699 nan 8.310 nan 0.000 0.522 165 P HA -0.104 nan 4.420 nan 0.000 0.215 165 P C 1.609 178.560 177.300 -0.581 0.000 1.157 165 P CA 1.403 64.277 63.100 -0.377 0.000 0.868 165 P CB 0.284 31.827 31.700 -0.263 0.000 0.788 166 V N 0.210 120.005 119.914 -0.198 0.000 2.515 166 V HA -0.221 3.054 4.120 -1.408 0.000 0.250 166 V C 2.218 178.300 176.094 -0.020 0.000 1.058 166 V CA 1.724 64.017 62.300 -0.011 0.000 1.064 166 V CB -1.095 30.783 31.823 0.092 0.000 0.675 166 V HN 0.211 nan 8.190 nan 0.000 0.461 167 E N -0.636 119.545 120.200 -0.030 0.000 2.110 167 E HA -0.247 3.258 4.350 -1.408 0.000 0.193 167 E C 2.138 178.747 176.600 0.015 0.000 0.988 167 E CA 1.359 57.762 56.400 0.004 0.000 0.804 167 E CB -0.292 29.438 29.700 0.050 0.000 0.745 167 E HN 0.781 nan 8.360 nan 0.000 0.458 168 H N 0.053 119.044 119.070 -0.131 0.000 2.363 168 H HA -0.129 3.582 4.556 -1.409 0.000 0.301 168 H C 1.583 176.913 175.328 0.004 0.000 1.074 168 H CA 1.240 57.220 56.048 -0.114 0.000 1.354 168 H CB 0.001 29.637 29.762 -0.210 0.000 1.397 168 H HN 0.152 nan 8.280 nan 0.000 0.516 169 Y N 1.468 121.598 120.300 -0.282 0.000 2.224 169 Y HA -0.111 3.593 4.550 -1.409 0.000 0.289 169 Y C 3.020 178.854 175.900 -0.111 0.000 1.146 169 Y CA 1.367 59.328 58.100 -0.233 0.000 1.182 169 Y CB -0.998 37.463 38.460 0.001 0.000 0.983 169 Y HN 0.217 nan 8.280 nan 0.000 0.524 170 T N -0.171 114.432 114.554 0.081 0.000 2.777 170 T HA -0.188 3.317 4.350 -1.408 0.000 0.266 170 T C 2.060 176.767 174.700 0.012 0.000 1.040 170 T CA 1.768 63.895 62.100 0.046 0.000 1.141 170 T CB -0.158 68.729 68.868 0.030 0.000 0.868 170 T HN 0.189 nan 8.240 nan 0.000 0.444 171 R N 1.146 121.648 120.500 0.003 0.000 2.073 171 R HA 0.181 3.676 4.340 -1.408 0.000 0.229 171 R C 2.406 178.706 176.300 0.001 0.000 1.120 171 R CA 1.370 57.472 56.100 0.003 0.000 0.967 171 R CB -0.595 29.719 30.300 0.024 0.000 0.862 171 R HN 0.294 nan 8.270 nan 0.000 0.436 172 A N 0.306 123.121 122.820 -0.008 0.000 1.930 172 A HA 0.036 3.511 4.320 -1.408 0.000 0.217 172 A C 2.299 179.886 177.584 0.005 0.000 1.175 172 A CA 1.469 53.509 52.037 0.005 0.000 0.627 172 A CB -0.791 18.199 19.000 -0.017 0.000 0.815 172 A HN 0.498 nan 8.150 nan 0.000 0.443 173 A N 0.143 122.962 122.820 -0.001 0.000 1.970 173 A HA 0.013 3.488 4.320 -1.408 0.000 0.216 173 A C 2.452 180.020 177.584 -0.027 0.000 1.170 173 A CA 1.885 53.911 52.037 -0.018 0.000 0.645 173 A CB -0.763 18.219 19.000 -0.031 0.000 0.816 173 A HN 0.912 nan 8.150 nan 0.000 0.447 174 S N 0.072 115.758 115.700 -0.024 0.000 2.383 174 S HA -0.153 3.472 4.470 -1.408 0.000 0.227 174 S C 1.857 176.431 174.600 -0.044 0.000 1.026 174 S CA 1.427 59.603 58.200 -0.039 0.000 0.981 174 S CB -0.333 62.839 63.200 -0.047 0.000 0.818 174 S HN 0.570 nan 8.310 nan 0.000 0.472 175 K N 0.764 121.146 120.400 -0.030 0.000 2.057 175 K HA -0.003 3.472 4.320 -1.408 0.000 0.207 175 K C 2.303 178.891 176.600 -0.020 0.000 1.049 175 K CA 1.427 57.700 56.287 -0.024 0.000 0.931 175 K CB -0.122 32.374 32.500 -0.008 0.000 0.714 175 K HN 0.366 nan 8.250 nan 0.000 0.440 176 E N 0.541 120.732 120.200 -0.015 0.000 2.274 176 E HA -0.075 3.430 4.350 -1.408 0.000 0.194 176 E C 1.491 178.074 176.600 -0.028 0.000 0.996 176 E CA 0.816 57.207 56.400 -0.015 0.000 0.840 176 E CB 0.200 29.895 29.700 -0.009 0.000 0.772 176 E HN 0.320 nan 8.360 nan 0.000 0.491 177 L N 0.046 121.247 121.223 -0.037 0.000 2.700 177 L HA 0.147 3.642 4.340 -1.408 0.000 0.234 177 L C 1.820 178.665 176.870 -0.043 0.000 1.156 177 L CA -0.329 54.484 54.840 -0.045 0.000 0.946 177 L CB 0.009 42.035 42.059 -0.056 0.000 1.216 177 L HN 0.028 nan 8.230 nan 0.000 0.493 178 M N 0.716 120.294 119.600 -0.038 0.000 2.080 178 M HA -0.218 3.417 4.480 -1.408 0.000 0.260 178 M C 2.195 178.482 176.300 -0.022 0.000 1.068 178 M CA 1.935 57.213 55.300 -0.036 0.000 1.109 178 M CB -0.176 32.403 32.600 -0.035 0.000 1.342 178 M HN -0.017 nan 8.290 nan 0.000 0.405 179 K N -0.710 119.679 120.400 -0.018 0.000 2.097 179 K HA -0.165 3.310 4.320 -1.408 0.000 0.205 179 K C 1.970 178.561 176.600 -0.015 0.000 1.050 179 K CA 1.331 57.611 56.287 -0.012 0.000 0.938 179 K CB -0.217 32.276 32.500 -0.012 0.000 0.718 179 K HN 0.252 nan 8.250 nan 0.000 0.442 180 Q N 0.610 120.395 119.800 -0.026 0.000 2.472 180 Q HA 0.010 3.505 4.340 -1.408 0.000 0.208 180 Q C -0.469 175.511 176.000 -0.033 0.000 0.958 180 Q CA 0.775 56.559 55.803 -0.032 0.000 0.932 180 Q CB 0.165 28.876 28.738 -0.044 0.000 1.007 180 Q HN 0.319 nan 8.270 nan 0.000 0.508 181 Q N -0.483 119.299 119.800 -0.030 0.000 2.493 181 Q HA -0.167 3.328 4.340 -1.408 0.000 0.278 181 Q C -1.006 174.955 176.000 -0.065 0.000 1.216 181 Q CA 0.337 56.123 55.803 -0.029 0.000 0.875 181 Q CB -1.240 27.492 28.738 -0.010 0.000 1.262 181 Q HN 0.262 nan 8.270 nan 0.000 0.468 182 I N 0.391 120.917 120.570 -0.073 0.000 2.315 182 I HA 0.208 3.533 4.170 -1.408 0.000 0.291 182 I C 0.855 176.916 176.117 -0.092 0.000 1.006 182 I CA -0.079 61.163 61.300 -0.097 0.000 1.265 182 I CB 1.563 39.518 38.000 -0.075 0.000 1.387 182 I HN -0.026 nan 8.210 nan 0.000 0.475 183 S N 5.234 120.857 115.700 -0.129 0.000 2.510 183 S HA 0.327 3.952 4.470 -1.408 0.000 0.279 183 S C 0.068 174.672 174.600 0.007 0.000 1.284 183 S CA -0.354 57.814 58.200 -0.052 0.000 1.059 183 S CB 0.583 63.794 63.200 0.018 0.000 0.901 183 S HN 0.362 nan 8.310 nan 0.000 0.491 184 V N 6.279 126.195 119.914 0.004 0.000 2.376 184 V HA 0.491 3.766 4.120 -1.408 0.000 0.287 184 V C -0.097 176.014 176.094 0.028 0.000 1.015 184 V CA -0.850 61.467 62.300 0.028 0.000 0.834 184 V CB 1.318 33.147 31.823 0.009 0.000 1.001 184 V HN 0.780 nan 8.190 nan 0.000 0.428 185 N N 2.310 121.043 118.700 0.055 0.000 2.509 185 N HA 0.889 4.784 4.740 -1.408 0.000 0.280 185 N C -0.780 174.749 175.510 0.031 0.000 1.306 185 N CA -0.457 52.613 53.050 0.034 0.000 0.782 185 N CB 2.806 41.318 38.487 0.041 0.000 1.493 185 N HN 0.738 nan 8.380 nan 0.000 0.498 186 A N 0.514 123.328 122.820 -0.010 0.000 2.475 186 A HA 0.772 4.247 4.320 -1.408 0.000 0.301 186 A C -1.165 176.368 177.584 -0.086 0.000 1.059 186 A CA -0.529 51.487 52.037 -0.035 0.000 0.710 186 A CB 1.041 20.009 19.000 -0.054 0.000 1.288 186 A HN 0.551 nan 8.150 nan 0.000 0.408 187 I N 1.271 121.794 120.570 -0.078 0.000 2.436 187 I HA 0.561 3.886 4.170 -1.408 0.000 0.289 187 I C 0.340 176.379 176.117 -0.129 0.000 1.010 187 I CA -0.469 60.768 61.300 -0.105 0.000 1.098 187 I CB 2.138 40.115 38.000 -0.038 0.000 1.266 187 I HN 0.705 nan 8.210 nan 0.000 0.434 188 A N 8.222 130.906 122.820 -0.225 0.000 2.316 188 A HA 0.731 4.206 4.320 -1.408 0.000 0.324 188 A C -2.616 174.978 177.584 0.017 0.000 1.375 188 A CA -1.564 50.394 52.037 -0.131 0.000 0.882 188 A CB -0.068 18.746 19.000 -0.309 0.000 1.152 188 A HN 0.324 nan 8.150 nan 0.000 0.512 189 P HA 0.309 nan 4.420 nan 0.000 0.274 189 P C 0.866 178.219 177.300 0.089 0.000 1.237 189 P CA 0.109 63.238 63.100 0.049 0.000 0.793 189 P CB 0.903 32.608 31.700 0.009 0.000 0.977 190 G N 1.692 110.505 108.800 0.022 0.000 2.570 190 G HA2 0.310 3.425 3.960 -1.408 0.000 0.276 190 G HA3 0.310 3.425 3.960 -1.408 0.000 0.276 190 G C -2.426 172.351 174.900 -0.204 0.000 1.346 190 G CA -1.281 43.751 45.100 -0.113 0.000 1.034 190 G HN 0.332 nan 8.290 nan 0.000 0.512 191 P HA 0.072 nan 4.420 nan 0.000 0.262 191 P C -0.218 177.071 177.300 -0.020 0.000 1.182 191 P CA 0.892 63.784 63.100 -0.346 0.000 0.761 191 P CB 0.410 31.859 31.700 -0.419 0.000 0.795 192 M N 1.226 120.939 119.600 0.187 0.000 2.821 192 M HA 0.319 3.954 4.480 -1.408 0.000 0.304 192 M C 0.166 176.667 176.300 0.335 0.000 1.233 192 M CA -0.989 54.437 55.300 0.211 0.000 0.851 192 M CB 1.242 33.921 32.600 0.132 0.000 1.723 192 M HN 0.168 nan 8.290 nan 0.000 0.493 193 D N 0.397 121.033 120.400 0.393 0.000 2.414 193 D HA 0.056 3.851 4.640 -1.408 0.000 0.242 193 D C 0.705 177.257 176.300 0.420 0.000 1.129 193 D CA 0.535 54.752 54.000 0.361 0.000 0.885 193 D CB 1.106 42.097 40.800 0.319 0.000 1.198 193 D HN 0.526 nan 8.370 nan 0.000 0.437 194 T N 1.071 115.798 114.554 0.289 0.000 2.737 194 T HA -0.249 3.256 4.350 -1.408 0.000 0.269 194 T C 2.018 176.866 174.700 0.248 0.000 1.040 194 T CA 1.668 63.931 62.100 0.271 0.000 1.142 194 T CB -0.475 68.522 68.868 0.214 0.000 0.861 194 T HN 0.585 nan 8.240 nan 0.000 0.456 195 S N 1.674 117.458 115.700 0.140 0.000 2.387 195 S HA -0.178 3.447 4.470 -1.408 0.000 0.230 195 S C 1.756 176.287 174.600 -0.114 0.000 1.035 195 S CA 1.239 59.434 58.200 -0.009 0.000 1.014 195 S CB -1.160 61.875 63.200 -0.274 0.000 0.836 195 S HN 0.536 nan 8.310 nan 0.000 0.466 196 F N 0.696 120.650 119.950 0.008 0.000 2.293 196 F HA 0.195 3.874 4.527 -1.413 0.000 0.300 196 F C 1.665 177.274 175.800 -0.318 0.000 1.086 196 F CA 0.631 58.514 58.000 -0.195 0.000 1.375 196 F CB -0.431 38.353 39.000 -0.360 0.000 1.045 196 F HN 0.173 nan 8.300 nan 0.000 0.516 197 F N -2.708 117.309 119.950 0.112 0.000 2.789 197 F HA 0.007 3.707 4.527 -1.379 0.000 0.300 197 F C 1.245 176.971 175.800 -0.123 0.000 1.132 197 F CA 0.261 58.248 58.000 -0.020 0.000 1.404 197 F CB -0.607 38.342 39.000 -0.084 0.000 1.114 197 F HN -0.059 nan 8.300 nan 0.000 0.584 198 Y N 0.085 120.500 120.300 0.191 0.000 2.500 198 Y HA 0.347 4.053 4.550 -1.407 0.000 0.270 198 Y C 1.711 177.641 175.900 0.049 0.000 1.134 198 Y CA -0.181 57.981 58.100 0.103 0.000 1.293 198 Y CB -0.347 38.154 38.460 0.068 0.000 1.063 198 Y HN -0.016 nan 8.280 nan 0.000 0.534 199 G N 1.481 110.369 108.800 0.146 0.000 2.417 199 G HA2 -0.273 2.842 3.960 -1.408 0.000 0.291 199 G HA3 -0.273 2.842 3.960 -1.408 0.000 0.291 199 G C 0.473 175.400 174.900 0.045 0.000 1.094 199 G CA 0.703 45.852 45.100 0.081 0.000 1.146 199 G HN 0.424 nan 8.290 nan 0.000 0.519 200 Q N -0.681 119.101 119.800 -0.029 0.000 2.619 200 Q HA 0.177 3.672 4.340 -1.408 0.000 0.195 200 Q C 1.362 177.293 176.000 -0.115 0.000 0.910 200 Q CA 0.102 55.867 55.803 -0.062 0.000 0.862 200 Q CB 0.084 28.786 28.738 -0.061 0.000 1.123 200 Q HN 0.591 nan 8.270 nan 0.000 0.636 215 G N 0.858 109.641 108.800 -0.027 0.000 2.601 215 G HA2 0.766 3.881 3.960 -1.408 0.000 0.317 215 G HA3 0.766 3.881 3.960 -1.408 0.000 0.317 215 G C -1.295 173.568 174.900 -0.060 0.000 1.246 215 G CA -0.736 44.342 45.100 -0.036 0.000 1.012 215 G HN 0.720 nan 8.290 nan 0.000 0.494 216 N N 0.232 118.889 118.700 -0.072 0.000 2.483 216 N HA 0.236 4.131 4.740 -1.408 0.000 0.267 216 N C -0.042 175.345 175.510 -0.204 0.000 0.998 216 N CA -0.334 52.656 53.050 -0.101 0.000 0.918 216 N CB 2.158 40.619 38.487 -0.043 0.000 1.215 216 N HN 0.528 nan 8.380 nan 0.000 0.500 217 Q N 1.185 120.762 119.800 -0.372 0.000 2.222 217 Q HA 0.300 3.795 4.340 -1.408 0.000 0.206 217 Q C -0.090 175.652 176.000 -0.430 0.000 0.877 217 Q CA 0.119 55.430 55.803 -0.821 0.000 0.958 217 Q CB 0.441 28.418 28.738 -1.269 0.000 1.075 217 Q HN 0.437 nan 8.270 nan 0.000 0.483 218 L N 0.785 121.897 121.223 -0.185 0.000 2.334 218 L HA 0.296 3.791 4.340 -1.408 0.000 0.277 218 L C 0.361 177.218 176.870 -0.022 0.000 1.075 218 L CA -0.579 54.216 54.840 -0.075 0.000 0.804 218 L CB 1.337 43.388 42.059 -0.013 0.000 1.174 218 L HN -0.070 nan 8.230 nan 0.000 0.438 219 T N 2.489 117.033 114.554 -0.017 0.000 2.888 219 T HA 0.126 3.631 4.350 -1.408 0.000 0.301 219 T C 0.096 174.763 174.700 -0.055 0.000 1.001 219 T CA -0.088 61.998 62.100 -0.022 0.000 1.147 219 T CB 0.507 69.355 68.868 -0.033 0.000 0.931 219 T HN 0.399 nan 8.240 nan 0.000 0.541 220 K N 1.993 122.363 120.400 -0.051 0.000 2.118 220 K HA 0.406 3.881 4.320 -1.408 0.000 0.254 220 K C 1.682 178.205 176.600 -0.128 0.000 0.961 220 K CA -0.744 55.502 56.287 -0.068 0.000 0.876 220 K CB 1.020 33.516 32.500 -0.007 0.000 1.077 220 K HN 0.607 nan 8.250 nan 0.000 0.440 221 I N -1.001 119.459 120.570 -0.183 0.000 2.493 221 I HA -0.151 3.174 4.170 -1.408 0.000 0.254 221 I C 0.875 176.942 176.117 -0.083 0.000 1.160 221 I CA 1.118 62.311 61.300 -0.179 0.000 1.445 221 I CB -0.104 37.778 38.000 -0.197 0.000 1.086 221 I HN 0.541 nan 8.210 nan 0.000 0.433 222 E N 1.566 121.739 120.200 -0.046 0.000 2.338 222 E HA -0.148 3.357 4.350 -1.408 0.000 0.197 222 E C 1.325 177.904 176.600 -0.035 0.000 1.007 222 E CA 1.040 57.423 56.400 -0.029 0.000 0.849 222 E CB -0.163 29.531 29.700 -0.009 0.000 0.774 222 E HN 0.582 nan 8.360 nan 0.000 0.506 223 D N -0.781 119.595 120.400 -0.041 0.000 2.354 223 D HA 0.024 3.819 4.640 -1.408 0.000 0.209 223 D C 1.274 177.549 176.300 -0.041 0.000 1.015 223 D CA 0.313 54.291 54.000 -0.037 0.000 0.867 223 D CB 0.436 41.219 40.800 -0.027 0.000 0.933 223 D HN 0.153 nan 8.370 nan 0.000 0.520 224 I N 0.726 121.264 120.570 -0.053 0.000 3.172 224 I HA 0.101 3.426 4.170 -1.408 0.000 0.278 224 I C 2.401 178.493 176.117 -0.041 0.000 1.174 224 I CA 0.270 61.541 61.300 -0.048 0.000 1.445 224 I CB -1.129 36.830 38.000 -0.068 0.000 1.175 224 I HN -0.177 nan 8.210 nan 0.000 0.447 225 A N 2.749 125.536 122.820 -0.054 0.000 1.892 225 A HA -0.119 3.356 4.320 -1.408 0.000 0.218 225 A C -0.042 177.491 177.584 -0.086 0.000 1.188 225 A CA 1.994 53.990 52.037 -0.069 0.000 0.631 225 A CB -2.146 16.810 19.000 -0.074 0.000 0.822 225 A HN 0.323 nan 8.150 nan 0.000 0.447 226 P HA -0.043 nan 4.420 nan 0.000 0.226 226 P C 1.314 178.623 177.300 0.015 0.000 1.153 226 P CA 0.719 63.791 63.100 -0.048 0.000 0.777 226 P CB -0.172 31.502 31.700 -0.044 0.000 0.794 227 I N -0.696 119.887 120.570 0.021 0.000 2.353 227 I HA -0.167 3.158 4.170 -1.408 0.000 0.248 227 I C 2.517 178.711 176.117 0.129 0.000 1.119 227 I CA 1.048 62.405 61.300 0.095 0.000 1.417 227 I CB -0.578 37.454 38.000 0.054 0.000 1.078 227 I HN -0.167 nan 8.210 nan 0.000 0.421 228 I N 0.676 121.278 120.570 0.054 0.000 2.142 228 I HA -0.290 3.035 4.170 -1.408 0.000 0.240 228 I C 2.706 178.860 176.117 0.060 0.000 1.078 228 I CA 1.354 62.694 61.300 0.066 0.000 1.343 228 I CB -0.551 37.478 38.000 0.048 0.000 1.046 228 I HN 0.191 nan 8.210 nan 0.000 0.405 229 K N 0.933 121.278 120.400 -0.091 0.000 2.057 229 K HA -0.222 3.253 4.320 -1.408 0.000 0.207 229 K C 2.252 178.899 176.600 0.079 0.000 1.049 229 K CA 1.714 57.917 56.287 -0.140 0.000 0.931 229 K CB -0.382 31.944 32.500 -0.290 0.000 0.714 229 K HN 0.171 nan 8.250 nan 0.000 0.440 230 F N 1.939 121.881 119.950 -0.014 0.000 2.095 230 F HA -0.194 3.487 4.527 -1.409 0.000 0.298 230 F C 2.008 177.845 175.800 0.062 0.000 1.104 230 F CA 1.334 59.352 58.000 0.029 0.000 1.232 230 F CB -0.451 38.561 39.000 0.019 0.000 0.987 230 F HN -0.053 nan 8.300 nan 0.000 0.475 231 L N 0.008 121.200 121.223 -0.052 0.000 2.079 231 L HA -0.241 3.254 4.340 -1.408 0.000 0.210 231 L C 2.493 179.258 176.870 -0.175 0.000 1.081 231 L CA 1.969 56.730 54.840 -0.132 0.000 0.752 231 L CB -1.156 40.933 42.059 0.050 0.000 0.896 231 L HN 0.399 nan 8.230 nan 0.000 0.433 232 T N -5.067 109.377 114.554 -0.183 0.000 3.088 232 T HA -0.026 3.479 4.350 -1.408 0.000 0.259 232 T C 1.287 175.857 174.700 -0.215 0.000 1.122 232 T CA 0.897 62.694 62.100 -0.504 0.000 1.095 232 T CB -0.245 68.542 68.868 -0.134 0.000 0.930 232 T HN 0.489 nan 8.240 nan 0.000 0.508 233 T N -0.410 114.104 114.554 -0.068 0.000 3.066 233 T HA 0.227 3.732 4.350 -1.408 0.000 0.176 233 T C 1.086 175.797 174.700 0.018 0.000 0.826 233 T CA 0.208 62.334 62.100 0.045 0.000 1.280 233 T CB -0.381 68.539 68.868 0.088 0.000 2.214 233 T HN -0.007 nan 8.240 nan 0.000 0.399 234 D N 1.676 122.035 120.400 -0.069 0.000 2.312 234 D HA 0.162 3.957 4.640 -1.408 0.000 0.211 234 D C 1.821 177.933 176.300 -0.312 0.000 0.964 234 D CA 0.881 54.868 54.000 -0.022 0.000 0.877 234 D CB -0.501 40.402 40.800 0.171 0.000 0.924 234 D HN 0.649 nan 8.370 nan 0.000 0.515 235 G N 0.511 108.704 108.800 -1.011 0.000 3.371 235 G HA2 -0.047 3.068 3.960 -1.408 0.000 0.248 235 G HA3 -0.047 3.068 3.960 -1.408 0.000 0.248 235 G C 1.163 175.888 174.900 -0.292 0.000 1.161 235 G CA -0.425 44.082 45.100 -0.989 0.000 0.796 235 G HN 0.289 nan 8.290 nan 0.000 0.539 236 W N -0.908 120.290 121.300 -0.171 0.000 2.387 236 W HA -0.085 3.730 4.660 -1.408 0.000 0.272 236 W C 1.346 177.951 176.519 0.143 0.000 1.224 236 W CA -0.093 57.280 57.345 0.046 0.000 1.210 236 W CB -0.612 28.875 29.460 0.044 0.000 1.125 236 W HN 0.386 nan 8.180 nan 0.000 0.572 237 W N 1.910 122.633 121.300 -0.961 0.000 2.905 237 W HA 0.161 3.977 4.660 -1.407 0.000 0.251 237 W C 0.041 176.324 176.519 -0.392 0.000 1.305 237 W CA 0.102 56.895 57.345 -0.921 0.000 1.465 237 W CB -0.013 28.833 29.460 -1.023 0.000 1.122 237 W HN -0.348 nan 8.180 nan 0.000 0.659 238 I N 3.408 123.847 120.570 -0.219 0.000 2.436 238 I HA -0.027 3.298 4.170 -1.408 0.000 0.289 238 I C -0.100 175.917 176.117 -0.167 0.000 1.083 238 I CA 0.580 61.778 61.300 -0.171 0.000 1.372 238 I CB 0.033 38.010 38.000 -0.038 0.000 1.408 238 I HN -0.120 nan 8.210 nan 0.000 0.516 239 N N 4.201 122.765 118.700 -0.227 0.000 2.324 239 N HA 0.444 4.339 4.740 -1.408 0.000 0.285 239 N C 0.122 175.547 175.510 -0.142 0.000 1.076 239 N CA 0.291 53.233 53.050 -0.180 0.000 0.864 239 N CB 2.102 40.427 38.487 -0.269 0.000 1.632 239 N HN 0.687 nan 8.380 nan 0.000 0.478 240 G N 1.166 109.917 108.800 -0.082 0.000 2.148 240 G HA2 -0.211 2.904 3.960 -1.408 0.000 0.254 240 G HA3 -0.211 2.904 3.960 -1.408 0.000 0.254 240 G C -0.607 174.270 174.900 -0.037 0.000 0.981 240 G CA 0.075 45.141 45.100 -0.056 0.000 0.670 240 G HN 0.565 nan 8.290 nan 0.000 0.528 241 Q N 0.229 120.007 119.800 -0.036 0.000 2.309 241 Q HA 0.611 4.106 4.340 -1.408 0.000 0.264 241 Q C -0.372 175.602 176.000 -0.043 0.000 1.008 241 Q CA -0.247 55.540 55.803 -0.026 0.000 0.853 241 Q CB 1.760 30.484 28.738 -0.023 0.000 1.314 241 Q HN 0.179 nan 8.270 nan 0.000 0.448 242 T N 2.865 117.377 114.554 -0.068 0.000 2.770 242 T HA 0.416 3.921 4.350 -1.408 0.000 0.297 242 T C 0.248 174.782 174.700 -0.278 0.000 0.997 242 T CA -0.489 61.482 62.100 -0.214 0.000 0.949 242 T CB 0.296 68.983 68.868 -0.302 0.000 0.941 242 T HN 0.257 nan 8.240 nan 0.000 0.457 243 I N 4.189 124.617 120.570 -0.237 0.000 2.325 243 I HA 0.305 3.630 4.170 -1.408 0.000 0.291 243 I C -0.215 175.757 176.117 -0.241 0.000 1.019 243 I CA -0.880 60.343 61.300 -0.128 0.000 1.302 243 I CB 0.047 38.034 38.000 -0.022 0.000 1.401 243 I HN 0.548 nan 8.210 nan 0.000 0.485 244 F N 4.953 124.916 119.950 0.022 0.000 2.390 244 F HA 0.505 4.185 4.527 -1.412 0.000 0.361 244 F C 0.697 176.499 175.800 0.003 0.000 1.124 244 F CA -0.477 57.534 58.000 0.018 0.000 1.149 244 F CB 1.129 40.139 39.000 0.017 0.000 1.160 244 F HN 0.542 nan 8.300 nan 0.000 0.501 245 A N 3.368 126.260 122.820 0.120 0.000 2.431 245 A HA 0.476 3.951 4.320 -1.408 0.000 0.318 245 A C -0.049 177.566 177.584 0.053 0.000 1.330 245 A CA -0.605 51.468 52.037 0.061 0.000 0.804 245 A CB -0.149 18.863 19.000 0.020 0.000 1.135 245 A HN 0.812 nan 8.150 nan 0.000 0.483 246 N N 0.744 119.474 118.700 0.049 0.000 2.082 246 N HA 0.271 4.166 4.740 -1.408 0.000 0.228 246 N C 0.947 176.484 175.510 0.045 0.000 1.341 246 N CA 0.532 53.607 53.050 0.041 0.000 0.873 246 N CB 0.470 38.979 38.487 0.036 0.000 1.137 246 N HN 1.140 nan 8.380 nan 0.000 0.505 247 G N -0.202 108.593 108.800 -0.008 0.000 2.189 247 G HA2 -0.109 3.006 3.960 -1.408 0.000 0.267 247 G HA3 -0.109 3.006 3.960 -1.408 0.000 0.267 247 G C 1.016 175.709 174.900 -0.345 0.000 0.975 247 G CA 0.778 45.824 45.100 -0.091 0.000 0.644 247 G HN 1.504 nan 8.290 nan 0.000 0.537 248 G N -2.267 106.365 108.800 -0.280 0.000 2.176 248 G HA2 -0.213 2.902 3.960 -1.408 0.000 0.232 248 G HA3 -0.213 2.902 3.960 -1.408 0.000 0.232 248 G C 0.221 174.888 174.900 -0.388 0.000 0.986 248 G CA 0.451 45.340 45.100 -0.351 0.000 0.643 248 G HN 1.286 nan 8.290 nan 0.000 0.522 249 Y N 1.575 121.832 120.300 -0.071 0.000 2.383 249 Y HA 0.487 4.192 4.550 -1.409 0.000 0.344 249 Y C 1.646 177.466 175.900 -0.134 0.000 0.986 249 Y CA 0.223 58.266 58.100 -0.095 0.000 1.175 249 Y CB 1.463 39.863 38.460 -0.099 0.000 1.152 249 Y HN 0.066 nan 8.280 nan 0.000 0.511 250 T N -0.453 114.110 114.554 0.015 0.000 3.040 250 T HA 0.073 3.578 4.350 -1.408 0.000 0.250 250 T C 0.522 175.212 174.700 -0.017 0.000 1.058 250 T CA 0.190 62.270 62.100 -0.034 0.000 0.988 250 T CB 0.315 69.155 68.868 -0.047 0.000 0.993 250 T HN 0.603 nan 8.240 nan 0.000 0.519 251 T N 1.414 115.956 114.554 -0.020 0.000 2.816 251 T HA 0.654 4.159 4.350 -1.408 0.000 0.299 251 T C -1.628 173.061 174.700 -0.018 0.000 1.230 251 T CA -1.015 61.099 62.100 0.023 0.000 1.007 251 T CB 1.743 70.609 68.868 -0.003 0.000 1.289 251 T HN 0.448 nan 8.240 nan 0.000 0.508 252 R N 0.000 120.513 120.500 0.022 0.000 2.786 252 R HA 0.000 3.495 4.340 -1.408 0.000 0.208 252 R CA 0.000 56.093 56.100 -0.012 0.000 0.921 252 R CB 0.000 30.295 30.300 -0.008 0.000 0.687 252 R HN 0.000 nan 8.270 nan 0.000 0.535