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 3jyy_1_A DATA FIRST_RESID 2 DATA SEQUENCE LKQKELIANV KNLTESDERI TACXXYGSFT KGEGDQYSDI EFYIFLKHSI DATA SEQUENCE TXXFDSSNWL FDVAPYLXLY KNEYGTEVVI FDNLIRGEFH FLSEKDXNII DATA SEQUENCE PSFKDSGYIP DTKAXLIYDE TGQLENYLSE ISGARPNRLT EENANFLLCN DATA SEQUENCE FSNLWLXGIN VLKRGEYARS LELLSQLQKN TLQLIRXAEK NADNWLNXSK DATA SEQUENCE NLEKEISLEN YKKFAKTTAR LDKVELFEAY KNSLLLVXDL QSHLIEQYNL DATA SEQUENCE KVTHDILERL LNYISE 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 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.847 176.870 -0.039 0.000 1.165 2 L CA 0.000 54.831 54.840 -0.015 0.000 0.813 2 L CB 0.000 42.075 42.059 0.027 0.000 0.961 3 K N 0.631 121.012 120.400 -0.032 0.000 2.103 3 K HA -0.192 4.130 4.320 0.003 0.000 0.207 3 K C 1.730 178.286 176.600 -0.075 0.000 1.048 3 K CA 1.885 58.144 56.287 -0.047 0.000 0.930 3 K CB 0.036 32.523 32.500 -0.021 0.000 0.716 3 K HN 0.583 nan 8.250 nan 0.000 0.444 4 Q N 1.116 120.879 119.800 -0.061 0.000 2.167 4 Q HA -0.151 4.191 4.340 0.003 0.000 0.202 4 Q C 1.481 177.326 176.000 -0.260 0.000 0.970 4 Q CA 1.392 57.116 55.803 -0.131 0.000 0.855 4 Q CB -0.231 28.469 28.738 -0.064 0.000 0.911 4 Q HN 0.272 nan 8.270 nan 0.000 0.438 5 K N 0.834 121.089 120.400 -0.242 0.000 2.155 5 K HA -0.109 4.212 4.320 0.003 0.000 0.203 5 K C 2.481 178.995 176.600 -0.143 0.000 1.052 5 K CA 1.463 57.615 56.287 -0.225 0.000 0.948 5 K CB -0.079 32.328 32.500 -0.156 0.000 0.728 5 K HN 0.493 nan 8.250 nan 0.000 0.448 6 E N 1.452 121.578 120.200 -0.123 0.000 2.110 6 E HA -0.132 4.220 4.350 0.003 0.000 0.193 6 E C 1.858 178.372 176.600 -0.144 0.000 0.988 6 E CA 1.086 57.417 56.400 -0.115 0.000 0.804 6 E CB -0.812 28.824 29.700 -0.107 0.000 0.745 6 E HN 0.238 nan 8.360 nan 0.000 0.458 7 L N -0.476 120.643 121.223 -0.174 0.000 2.056 7 L HA -0.044 4.298 4.340 0.003 0.000 0.207 7 L C 2.853 179.658 176.870 -0.110 0.000 1.078 7 L CA 1.173 55.885 54.840 -0.213 0.000 0.749 7 L CB -0.309 41.581 42.059 -0.281 0.000 0.901 7 L HN 0.295 nan 8.230 nan 0.000 0.433 8 I N -0.135 120.400 120.570 -0.059 0.000 2.208 8 I HA -0.312 3.860 4.170 0.003 0.000 0.245 8 I C 2.787 178.903 176.117 -0.001 0.000 1.097 8 I CA 1.242 62.575 61.300 0.053 0.000 1.363 8 I CB -0.462 37.530 38.000 -0.013 0.000 1.051 8 I HN 0.212 nan 8.210 nan 0.000 0.413 9 A N 0.980 123.771 122.820 -0.049 0.000 1.902 9 A HA -0.225 4.097 4.320 0.003 0.000 0.217 9 A C 2.042 179.590 177.584 -0.061 0.000 1.181 9 A CA 2.047 54.059 52.037 -0.043 0.000 0.623 9 A CB -0.707 18.262 19.000 -0.052 0.000 0.818 9 A HN 0.406 nan 8.150 nan 0.000 0.443 10 N N 0.219 118.858 118.700 -0.103 0.000 2.104 10 N HA -0.130 4.612 4.740 0.003 0.000 0.190 10 N C 1.634 177.061 175.510 -0.139 0.000 1.024 10 N CA 1.588 54.554 53.050 -0.139 0.000 0.853 10 N CB -0.708 37.657 38.487 -0.204 0.000 1.008 10 N HN 0.267 nan 8.380 nan 0.000 0.424 11 V N 1.291 121.124 119.914 -0.134 0.000 2.295 11 V HA -0.233 3.889 4.120 0.003 0.000 0.246 11 V C 2.407 178.488 176.094 -0.022 0.000 1.049 11 V CA 1.583 63.813 62.300 -0.117 0.000 1.024 11 V CB -0.498 31.099 31.823 -0.377 0.000 0.648 11 V HN 0.337 nan 8.190 nan 0.000 0.447 12 K N 0.263 120.654 120.400 -0.015 0.000 2.020 12 K HA -0.255 4.066 4.320 0.003 0.000 0.212 12 K C 2.098 178.706 176.600 0.013 0.000 1.050 12 K CA 2.092 58.404 56.287 0.040 0.000 0.929 12 K CB -0.251 32.286 32.500 0.061 0.000 0.714 12 K HN 0.444 nan 8.250 nan 0.000 0.443 13 N N 0.885 119.578 118.700 -0.012 0.000 2.061 13 N HA -0.202 4.540 4.740 0.003 0.000 0.193 13 N C 1.896 177.394 175.510 -0.019 0.000 1.030 13 N CA 1.469 54.504 53.050 -0.025 0.000 0.856 13 N CB -0.385 38.077 38.487 -0.042 0.000 1.023 13 N HN 0.225 nan 8.380 nan 0.000 0.424 14 L N 0.562 121.790 121.223 0.009 0.000 2.056 14 L HA -0.114 4.228 4.340 0.003 0.000 0.207 14 L C 2.543 179.542 176.870 0.215 0.000 1.078 14 L CA 1.547 56.449 54.840 0.103 0.000 0.749 14 L CB -0.947 41.129 42.059 0.027 0.000 0.901 14 L HN 0.342 nan 8.230 nan 0.000 0.433 15 T N -2.225 112.455 114.554 0.209 0.000 2.821 15 T HA -0.218 4.134 4.350 0.003 0.000 0.267 15 T C 1.540 176.002 174.700 -0.397 0.000 1.046 15 T CA 1.283 63.425 62.100 0.070 0.000 1.139 15 T CB -0.419 68.528 68.868 0.131 0.000 0.871 15 T HN 0.598 nan 8.240 nan 0.000 0.454 16 E N 1.754 121.654 120.200 -0.500 0.000 2.358 16 E HA -0.050 4.302 4.350 0.003 0.000 0.195 16 E C 1.981 178.318 176.600 -0.437 0.000 1.010 16 E CA 1.133 56.986 56.400 -0.911 0.000 0.856 16 E CB -0.218 29.238 29.700 -0.406 0.000 0.795 16 E HN 0.735 nan 8.360 nan 0.000 0.504 17 S N -0.417 115.170 115.700 -0.189 0.000 2.505 17 S HA 0.023 4.495 4.470 0.003 0.000 0.216 17 S C 0.544 175.147 174.600 0.004 0.000 1.018 17 S CA -0.355 57.810 58.200 -0.059 0.000 0.911 17 S CB 0.184 63.375 63.200 -0.015 0.000 0.818 17 S HN 0.110 nan 8.310 nan 0.000 0.497 18 D N 2.172 122.592 120.400 0.034 0.000 2.317 18 D HA 0.408 5.050 4.640 0.003 0.000 0.252 18 D C 1.201 177.553 176.300 0.087 0.000 1.174 18 D CA 0.531 54.598 54.000 0.112 0.000 0.866 18 D CB 1.584 42.521 40.800 0.228 0.000 1.127 18 D HN 0.430 nan 8.370 nan 0.000 0.467 19 E N 3.917 124.176 120.200 0.098 0.000 2.268 19 E HA -0.169 4.183 4.350 0.003 0.000 0.195 19 E C 1.809 178.473 176.600 0.107 0.000 0.995 19 E CA 0.992 57.451 56.400 0.099 0.000 0.836 19 E CB -0.367 29.385 29.700 0.086 0.000 0.763 19 E HN 0.564 nan 8.360 nan 0.000 0.491 20 R N -0.991 119.578 120.500 0.116 0.000 2.275 20 R HA 0.279 4.621 4.340 0.003 0.000 0.199 20 R C 0.308 176.635 176.300 0.046 0.000 0.989 20 R CA 0.192 56.354 56.100 0.102 0.000 1.016 20 R CB 0.087 30.491 30.300 0.175 0.000 0.918 20 R HN 0.359 nan 8.270 nan 0.000 0.473 21 I N 0.271 120.880 120.570 0.065 0.000 2.339 21 I HA 0.101 4.273 4.170 0.003 0.000 0.290 21 I C 0.727 176.985 176.117 0.235 0.000 0.994 21 I CA -0.185 61.157 61.300 0.070 0.000 1.191 21 I CB 2.174 40.184 38.000 0.017 0.000 1.343 21 I HN -0.064 nan 8.210 nan 0.000 0.458 22 T N 4.374 119.069 114.554 0.234 0.000 3.010 22 T HA 0.303 4.655 4.350 0.003 0.000 0.252 22 T C 0.469 175.311 174.700 0.237 0.000 1.047 22 T CA 0.332 62.575 62.100 0.238 0.000 1.140 22 T CB 0.338 69.290 68.868 0.141 0.000 0.885 22 T HN 0.698 nan 8.240 nan 0.000 0.464 23 A N -0.668 122.345 122.820 0.323 0.000 2.594 23 A HA 0.686 5.008 4.320 0.003 0.000 0.295 23 A C -0.940 176.924 177.584 0.466 0.000 1.071 23 A CA -0.838 51.392 52.037 0.322 0.000 0.685 23 A CB 1.209 20.311 19.000 0.170 0.000 1.285 23 A HN 0.337 nan 8.150 nan 0.000 0.405 28 G N 0.711 109.470 108.800 -0.069 0.000 2.693 28 G HA2 -0.069 3.893 3.960 0.003 0.000 0.226 28 G HA3 -0.069 3.893 3.960 0.003 0.000 0.226 28 G C 0.810 175.634 174.900 -0.126 0.000 1.354 28 G CA 0.751 45.761 45.100 -0.150 0.000 0.873 28 G HN 2.101 nan 8.290 nan 0.000 0.562 29 S N -1.169 114.429 115.700 -0.170 0.000 2.400 29 S HA -0.070 4.402 4.470 0.003 0.000 0.232 29 S C 1.965 176.401 174.600 -0.273 0.000 1.025 29 S CA 2.381 60.442 58.200 -0.232 0.000 0.993 29 S CB -0.299 62.706 63.200 -0.326 0.000 0.808 29 S HN 0.804 nan 8.310 nan 0.000 0.478 30 F N 2.872 122.752 119.950 -0.116 0.000 2.771 30 F HA 0.137 4.666 4.527 0.003 0.000 0.299 30 F C 2.330 178.083 175.800 -0.078 0.000 1.177 30 F CA 0.965 58.908 58.000 -0.095 0.000 1.450 30 F CB -0.359 38.571 39.000 -0.116 0.000 1.114 30 F HN 0.484 nan 8.300 nan 0.000 0.587 31 T N -4.519 110.059 114.554 0.041 0.000 3.084 31 T HA 0.199 4.550 4.350 0.003 0.000 0.270 31 T C 1.023 175.708 174.700 -0.024 0.000 1.008 31 T CA -0.222 61.888 62.100 0.017 0.000 0.900 31 T CB -0.061 68.811 68.868 0.007 0.000 1.084 31 T HN 0.149 nan 8.240 nan 0.000 0.538 32 K N 0.558 120.933 120.400 -0.041 0.000 2.483 32 K HA 0.437 4.759 4.320 0.003 0.000 0.206 32 K C 1.198 177.776 176.600 -0.037 0.000 1.086 32 K CA 0.024 56.279 56.287 -0.052 0.000 1.052 32 K CB 0.898 33.364 32.500 -0.057 0.000 0.904 32 K HN 0.318 nan 8.250 nan 0.000 0.557 33 G N 2.207 110.987 108.800 -0.032 0.000 2.153 33 G HA2 -0.298 3.664 3.960 0.003 0.000 0.252 33 G HA3 -0.298 3.664 3.960 0.003 0.000 0.252 33 G C 0.279 175.142 174.900 -0.062 0.000 0.994 33 G CA 0.573 45.658 45.100 -0.024 0.000 0.698 33 G HN 0.481 nan 8.290 nan 0.000 0.521 34 E N -0.239 119.885 120.200 -0.126 0.000 2.583 34 E HA 0.321 4.673 4.350 0.003 0.000 0.213 34 E C 1.463 177.888 176.600 -0.292 0.000 0.989 34 E CA 0.032 56.341 56.400 -0.153 0.000 0.991 34 E CB 0.722 30.355 29.700 -0.111 0.000 1.040 34 E HN 0.475 nan 8.360 nan 0.000 0.481 35 G N 2.148 110.643 108.800 -0.508 0.000 2.406 35 G HA2 0.266 4.227 3.960 0.003 0.000 0.251 35 G HA3 0.266 4.227 3.960 0.003 0.000 0.251 35 G C -0.334 174.266 174.900 -0.501 0.000 1.271 35 G CA -0.093 44.359 45.100 -1.080 0.000 0.859 35 G HN 0.132 nan 8.290 nan 0.000 0.540 36 D N -1.366 118.823 120.400 -0.352 0.000 2.812 36 D HA 0.105 4.747 4.640 0.003 0.000 0.318 36 D C 1.259 177.532 176.300 -0.046 0.000 1.234 36 D CA -0.542 53.398 54.000 -0.101 0.000 0.989 36 D CB 0.144 40.899 40.800 -0.076 0.000 1.442 36 D HN 0.401 nan 8.370 nan 0.000 0.537 37 Q N -1.080 118.606 119.800 -0.191 0.000 2.364 37 Q HA -0.138 4.204 4.340 0.003 0.000 0.209 37 Q C 0.361 176.188 176.000 -0.289 0.000 0.977 37 Q CA 1.341 56.974 55.803 -0.282 0.000 0.885 37 Q CB -0.501 27.956 28.738 -0.468 0.000 0.941 37 Q HN 0.539 nan 8.270 nan 0.000 0.464 38 Y N 0.695 121.019 120.300 0.041 0.000 2.458 38 Y HA 0.347 4.899 4.550 0.003 0.000 0.256 38 Y C 0.652 176.573 175.900 0.035 0.000 1.159 38 Y CA -0.577 57.545 58.100 0.036 0.000 1.261 38 Y CB 0.594 39.065 38.460 0.017 0.000 1.119 38 Y HN -0.041 nan 8.280 nan 0.000 0.524 39 S N 1.283 117.059 115.700 0.127 0.000 2.603 39 S HA 0.138 4.610 4.470 0.003 0.000 0.268 39 S C 0.028 174.731 174.600 0.172 0.000 1.317 39 S CA -0.743 57.506 58.200 0.083 0.000 1.012 39 S CB 0.398 63.537 63.200 -0.102 0.000 0.926 39 S HN 0.389 nan 8.310 nan 0.000 0.539 40 D N 0.328 120.805 120.400 0.128 0.000 2.432 40 D HA 0.483 5.125 4.640 0.003 0.000 0.258 40 D C 0.125 176.516 176.300 0.152 0.000 1.146 40 D CA -0.795 53.288 54.000 0.138 0.000 1.015 40 D CB 0.314 41.159 40.800 0.075 0.000 1.107 40 D HN 0.492 nan 8.370 nan 0.000 0.529 41 I N -3.865 116.754 120.570 0.082 0.000 2.693 41 I HA 0.702 4.874 4.170 0.003 0.000 0.303 41 I C -0.902 175.015 176.117 -0.332 0.000 1.025 41 I CA -0.896 60.362 61.300 -0.071 0.000 1.086 41 I CB 2.043 40.079 38.000 0.060 0.000 1.268 41 I HN 0.574 nan 8.210 nan 0.000 0.440 42 E N 4.063 123.778 120.200 -0.808 0.000 2.378 42 E HA 0.553 4.905 4.350 0.003 0.000 0.283 42 E C -2.097 173.785 176.600 -1.197 0.000 0.979 42 E CA -0.694 55.139 56.400 -0.946 0.000 0.795 42 E CB 2.038 31.140 29.700 -0.996 0.000 1.221 42 E HN 0.621 nan 8.360 nan 0.000 0.428 43 F N 0.449 120.214 119.950 -0.309 0.000 2.641 43 F HA 0.382 4.911 4.527 0.003 0.000 0.308 43 F C -1.230 174.644 175.800 0.122 0.000 1.105 43 F CA -0.919 57.088 58.000 0.011 0.000 0.964 43 F CB 1.590 40.524 39.000 -0.110 0.000 1.294 43 F HN 0.384 nan 8.300 nan 0.000 0.442 44 Y N 3.484 123.914 120.300 0.216 0.000 2.320 44 Y HA 0.556 5.108 4.550 0.003 0.000 0.334 44 Y C -0.078 175.659 175.900 -0.272 0.000 1.055 44 Y CA -0.919 57.090 58.100 -0.152 0.000 1.143 44 Y CB 0.940 39.194 38.460 -0.343 0.000 1.193 44 Y HN 0.177 nan 8.280 nan 0.000 0.477 45 I N 5.085 125.422 120.570 -0.387 0.000 2.362 45 I HA 0.234 4.406 4.170 0.003 0.000 0.289 45 I C -0.926 174.930 176.117 -0.435 0.000 0.994 45 I CA -1.031 60.063 61.300 -0.344 0.000 1.158 45 I CB 0.563 38.258 38.000 -0.509 0.000 1.315 45 I HN 0.397 nan 8.210 nan 0.000 0.451 46 F N 6.333 126.298 119.950 0.025 0.000 2.404 46 F HA 0.502 5.031 4.527 0.004 0.000 0.354 46 F C 0.274 176.062 175.800 -0.022 0.000 1.122 46 F CA -0.480 57.536 58.000 0.027 0.000 1.080 46 F CB 1.218 40.253 39.000 0.060 0.000 1.131 46 F HN 0.169 nan 8.300 nan 0.000 0.471 47 L N 3.352 124.634 121.223 0.099 0.000 2.325 47 L HA 0.419 4.761 4.340 0.003 0.000 0.278 47 L C 0.223 177.139 176.870 0.076 0.000 1.023 47 L CA -1.208 53.621 54.840 -0.019 0.000 0.811 47 L CB 1.406 43.351 42.059 -0.189 0.000 1.249 47 L HN 0.493 nan 8.230 nan 0.000 0.431 48 K N 0.833 121.274 120.400 0.068 0.000 2.530 48 K HA -0.166 4.156 4.320 0.003 0.000 0.280 48 K C 0.874 177.540 176.600 0.109 0.000 1.004 48 K CA 0.286 56.632 56.287 0.098 0.000 1.071 48 K CB 0.364 32.914 32.500 0.083 0.000 0.876 48 K HN 0.476 nan 8.250 nan 0.000 0.487 49 H N 1.932 121.029 119.070 0.046 0.000 2.352 49 H HA -0.149 4.409 4.556 0.003 0.000 0.299 49 H C 1.844 177.197 175.328 0.042 0.000 1.097 49 H CA 2.501 58.575 56.048 0.044 0.000 1.311 49 H CB 0.145 29.931 29.762 0.040 0.000 1.377 49 H HN 0.682 nan 8.280 nan 0.000 0.504 50 S N -0.174 115.532 115.700 0.009 0.000 2.474 50 S HA -0.111 4.361 4.470 0.003 0.000 0.235 50 S C 1.845 176.420 174.600 -0.042 0.000 0.997 50 S CA 1.088 59.266 58.200 -0.036 0.000 0.949 50 S CB -0.493 62.727 63.200 0.033 0.000 0.766 50 S HN 0.606 nan 8.310 nan 0.000 0.517 51 I N -0.774 119.788 120.570 -0.013 0.000 3.968 51 I HA 0.316 4.487 4.170 0.003 0.000 0.328 51 I C 0.538 176.676 176.117 0.035 0.000 1.290 51 I CA -0.364 60.955 61.300 0.031 0.000 1.163 51 I CB -0.770 37.284 38.000 0.090 0.000 1.024 51 I HN -0.112 nan 8.210 nan 0.000 0.413 56 D N 2.910 122.904 120.400 -0.676 0.000 2.443 56 D HA 0.247 4.889 4.640 0.003 0.000 0.221 56 D C 0.910 176.817 176.300 -0.656 0.000 1.097 56 D CA 0.451 54.160 54.000 -0.484 0.000 0.865 56 D CB 1.560 42.173 40.800 -0.310 0.000 1.034 56 D HN 0.494 nan 8.370 nan 0.000 0.511 57 S N 1.824 117.246 115.700 -0.464 0.000 2.383 57 S HA -0.198 4.274 4.470 0.003 0.000 0.227 57 S C 1.953 176.447 174.600 -0.176 0.000 1.026 57 S CA 1.233 59.141 58.200 -0.487 0.000 0.981 57 S CB -0.368 62.446 63.200 -0.644 0.000 0.818 57 S HN 0.405 nan 8.310 nan 0.000 0.472 58 S N 2.954 118.586 115.700 -0.113 0.000 2.368 58 S HA -0.126 4.346 4.470 0.003 0.000 0.224 58 S C 1.801 176.493 174.600 0.154 0.000 1.029 58 S CA 1.154 59.377 58.200 0.039 0.000 0.988 58 S CB -0.892 62.352 63.200 0.073 0.000 0.838 58 S HN 0.491 nan 8.310 nan 0.000 0.462 59 N N 0.941 119.653 118.700 0.021 0.000 2.084 59 N HA -0.084 4.658 4.740 0.003 0.000 0.190 59 N C 1.118 176.702 175.510 0.122 0.000 1.030 59 N CA 1.560 54.631 53.050 0.035 0.000 0.849 59 N CB -0.852 37.593 38.487 -0.070 0.000 1.012 59 N HN 0.725 nan 8.380 nan 0.000 0.423 60 W N 1.583 122.808 121.300 -0.125 0.000 2.381 60 W HA 0.048 4.709 4.660 0.002 0.000 0.301 60 W C 1.868 178.426 176.519 0.066 0.000 1.205 60 W CA 0.855 58.179 57.345 -0.035 0.000 1.285 60 W CB -0.323 29.117 29.460 -0.033 0.000 1.133 60 W HN -0.012 nan 8.180 nan 0.000 0.521 61 L N -0.593 120.757 121.223 0.213 0.000 2.093 61 L HA -0.192 4.150 4.340 0.003 0.000 0.208 61 L C 2.416 179.405 176.870 0.200 0.000 1.085 61 L CA 1.275 56.150 54.840 0.058 0.000 0.755 61 L CB -1.026 41.003 42.059 -0.050 0.000 0.904 61 L HN -0.015 nan 8.230 nan 0.000 0.435 62 F N 1.295 121.386 119.950 0.235 0.000 2.202 62 F HA -0.264 4.265 4.527 0.003 0.000 0.301 62 F C 2.138 177.927 175.800 -0.019 0.000 1.082 62 F CA 1.630 59.728 58.000 0.164 0.000 1.313 62 F CB -0.129 38.895 39.000 0.040 0.000 1.024 62 F HN 0.150 nan 8.300 nan 0.000 0.495 63 D N -0.221 120.153 120.400 -0.044 0.000 2.178 63 D HA -0.145 4.497 4.640 0.003 0.000 0.202 63 D C 2.545 178.627 176.300 -0.364 0.000 0.974 63 D CA 1.364 55.230 54.000 -0.222 0.000 0.841 63 D CB -0.537 40.095 40.800 -0.280 0.000 0.953 63 D HN 0.217 nan 8.370 nan 0.000 0.478 64 V N 0.655 120.293 119.914 -0.460 0.000 2.287 64 V HA -0.013 4.109 4.120 0.003 0.000 0.248 64 V C 1.070 176.959 176.094 -0.342 0.000 1.053 64 V CA 1.503 63.551 62.300 -0.419 0.000 1.027 64 V CB -0.519 31.084 31.823 -0.367 0.000 0.646 64 V HN 0.368 nan 8.190 nan 0.000 0.447 65 A N -2.168 120.508 122.820 -0.240 0.000 2.586 65 A HA 0.586 4.908 4.320 0.003 0.000 0.298 65 A C -3.243 174.223 177.584 -0.197 0.000 1.013 65 A CA -0.994 50.877 52.037 -0.276 0.000 0.707 65 A CB 0.407 19.191 19.000 -0.360 0.000 1.276 65 A HN 0.074 nan 8.150 nan 0.000 0.414 66 P HA 0.356 nan 4.420 nan 0.000 0.264 66 P C -1.122 176.224 177.300 0.076 0.000 1.183 66 P CA 0.810 63.609 63.100 -0.501 0.000 0.763 66 P CB -0.123 31.381 31.700 -0.327 0.000 0.807 67 Y N 1.068 121.456 120.300 0.148 0.000 2.499 67 Y HA 0.650 5.201 4.550 0.003 0.000 0.347 67 Y C -0.668 175.286 175.900 0.090 0.000 0.987 67 Y CA -1.596 56.558 58.100 0.091 0.000 1.044 67 Y CB 0.566 38.968 38.460 -0.097 0.000 1.245 67 Y HN 0.095 nan 8.280 nan 0.000 0.461 71 Y N 1.509 121.776 120.300 -0.056 0.000 2.689 71 Y HA 0.906 5.458 4.550 0.003 0.000 0.333 71 Y C -0.922 174.970 175.900 -0.013 0.000 1.190 71 Y CA -0.688 57.398 58.100 -0.024 0.000 1.063 71 Y CB 1.126 39.580 38.460 -0.011 0.000 1.294 71 Y HN 0.715 nan 8.280 nan 0.000 0.466 72 K N 1.922 122.145 120.400 -0.295 0.000 2.213 72 K HA 0.426 4.748 4.320 0.003 0.000 0.270 72 K C -0.765 175.481 176.600 -0.591 0.000 1.002 72 K CA -0.416 55.642 56.287 -0.382 0.000 0.868 72 K CB -0.137 32.282 32.500 -0.135 0.000 1.093 72 K HN 0.924 nan 8.250 nan 0.000 0.454 73 N N 0.247 118.565 118.700 -0.637 0.000 2.322 73 N HA 0.214 4.956 4.740 0.003 0.000 0.270 73 N C 1.178 176.561 175.510 -0.212 0.000 1.286 73 N CA 0.110 52.912 53.050 -0.413 0.000 0.948 73 N CB 0.549 38.892 38.487 -0.241 0.000 1.164 73 N HN 0.545 nan 8.380 nan 0.000 0.551 74 E N -0.543 119.498 120.200 -0.266 0.000 2.463 74 E HA -0.136 4.216 4.350 0.003 0.000 0.201 74 E C 0.500 176.857 176.600 -0.406 0.000 1.045 74 E CA 1.166 57.346 56.400 -0.368 0.000 0.872 74 E CB -1.071 28.335 29.700 -0.491 0.000 0.797 74 E HN 0.690 nan 8.360 nan 0.000 0.538 75 Y N -1.654 118.636 120.300 -0.018 0.000 2.467 75 Y HA 0.446 4.998 4.550 0.003 0.000 0.250 75 Y C 2.113 178.011 175.900 -0.002 0.000 1.155 75 Y CA -0.110 57.994 58.100 0.007 0.000 1.249 75 Y CB 0.810 39.287 38.460 0.029 0.000 1.146 75 Y HN 0.319 nan 8.280 nan 0.000 0.524 76 G N 0.071 108.904 108.800 0.055 0.000 2.175 76 G HA2 -0.273 3.689 3.960 0.003 0.000 0.244 76 G HA3 -0.273 3.689 3.960 0.003 0.000 0.244 76 G C 0.229 175.103 174.900 -0.044 0.000 0.982 76 G CA 0.230 45.341 45.100 0.018 0.000 0.641 76 G HN 0.252 nan 8.290 nan 0.000 0.527 77 T N 2.357 116.844 114.554 -0.112 0.000 2.884 77 T HA 0.433 4.785 4.350 0.003 0.000 0.298 77 T C 0.187 174.751 174.700 -0.226 0.000 0.998 77 T CA -0.157 61.748 62.100 -0.325 0.000 1.124 77 T CB 1.325 69.950 68.868 -0.406 0.000 0.931 77 T HN 0.263 nan 8.240 nan 0.000 0.531 78 E N 2.555 122.678 120.200 -0.129 0.000 2.217 78 E HA 0.222 4.574 4.350 0.003 0.000 0.279 78 E C -0.553 176.035 176.600 -0.019 0.000 1.068 78 E CA -0.128 56.253 56.400 -0.031 0.000 0.882 78 E CB 1.024 30.834 29.700 0.184 0.000 1.039 78 E HN 0.257 nan 8.360 nan 0.000 0.418 79 V N 3.960 123.808 119.914 -0.110 0.000 2.459 79 V HA 0.308 4.430 4.120 0.003 0.000 0.295 79 V C -0.067 176.049 176.094 0.036 0.000 1.029 79 V CA -0.766 61.531 62.300 -0.006 0.000 0.874 79 V CB 1.969 33.785 31.823 -0.012 0.000 0.985 79 V HN 0.402 nan 8.190 nan 0.000 0.438 80 V N 6.795 126.702 119.914 -0.011 0.000 2.735 80 V HA 0.613 4.735 4.120 0.003 0.000 0.310 80 V C -0.670 175.312 176.094 -0.187 0.000 1.061 80 V CA -0.515 61.648 62.300 -0.228 0.000 0.913 80 V CB 2.055 33.522 31.823 -0.593 0.000 1.005 80 V HN 0.766 nan 8.190 nan 0.000 0.428 81 I N 7.079 127.573 120.570 -0.127 0.000 2.328 81 I HA 0.376 4.548 4.170 0.003 0.000 0.287 81 I C -0.522 175.589 176.117 -0.010 0.000 1.012 81 I CA -0.242 61.048 61.300 -0.017 0.000 1.195 81 I CB 1.043 39.082 38.000 0.065 0.000 1.350 81 I HN 0.477 nan 8.210 nan 0.000 0.464 82 F N 4.322 124.376 119.950 0.173 0.000 2.485 82 F HA -0.005 4.523 4.527 0.003 0.000 0.327 82 F C 1.880 177.747 175.800 0.113 0.000 1.203 82 F CA -0.127 57.969 58.000 0.161 0.000 1.295 82 F CB 0.404 39.472 39.000 0.113 0.000 1.191 82 F HN 0.563 nan 8.300 nan 0.000 0.588 83 D N 0.318 120.892 120.400 0.289 0.000 2.378 83 D HA -0.157 4.485 4.640 0.003 0.000 0.227 83 D C 0.637 177.009 176.300 0.120 0.000 1.012 83 D CA 0.712 54.804 54.000 0.154 0.000 0.905 83 D CB -0.753 40.102 40.800 0.092 0.000 0.895 83 D HN 0.577 nan 8.370 nan 0.000 0.532 84 N N 0.704 119.489 118.700 0.142 0.000 2.276 84 N HA 0.033 4.775 4.740 0.003 0.000 0.212 84 N C 1.092 176.674 175.510 0.121 0.000 1.127 84 N CA -0.321 52.788 53.050 0.098 0.000 0.834 84 N CB -0.239 38.282 38.487 0.056 0.000 1.014 84 N HN 0.225 nan 8.380 nan 0.000 0.491 85 L N -1.513 119.803 121.223 0.155 0.000 4.937 85 L HA -0.193 4.149 4.340 0.003 0.000 0.422 85 L C -0.623 176.354 176.870 0.178 0.000 1.059 85 L CA 0.345 55.274 54.840 0.148 0.000 1.111 85 L CB -1.313 40.812 42.059 0.111 0.000 2.033 85 L HN 0.210 nan 8.230 nan 0.000 0.708 86 I N 1.154 121.861 120.570 0.229 0.000 2.588 86 I HA 0.107 4.279 4.170 0.003 0.000 0.283 86 I C 1.294 177.618 176.117 0.345 0.000 1.119 86 I CA 0.488 61.946 61.300 0.263 0.000 1.419 86 I CB 0.745 38.889 38.000 0.239 0.000 1.394 86 I HN 0.124 nan 8.210 nan 0.000 0.562 87 R N 3.491 124.148 120.500 0.263 0.000 2.349 87 R HA 0.630 4.972 4.340 0.003 0.000 0.299 87 R C 0.146 176.612 176.300 0.276 0.000 1.027 87 R CA -0.457 55.776 56.100 0.221 0.000 0.958 87 R CB 1.564 31.955 30.300 0.152 0.000 1.047 87 R HN 0.877 nan 8.270 nan 0.000 0.468 88 G N 1.564 110.529 108.800 0.275 0.000 2.591 88 G HA2 0.395 4.356 3.960 0.003 0.000 0.306 88 G HA3 0.395 4.356 3.960 0.003 0.000 0.306 88 G C -1.139 173.883 174.900 0.203 0.000 1.334 88 G CA -0.503 44.805 45.100 0.347 0.000 0.981 88 G HN 0.502 nan 8.290 nan 0.000 0.491 89 E N 0.647 120.819 120.200 -0.046 0.000 2.218 89 E HA 0.459 4.810 4.350 0.003 0.000 0.263 89 E C -1.566 174.893 176.600 -0.235 0.000 0.879 89 E CA -0.429 55.938 56.400 -0.055 0.000 0.762 89 E CB 2.343 32.003 29.700 -0.066 0.000 1.166 89 E HN 0.316 nan 8.360 nan 0.000 0.415 90 F N 1.693 121.588 119.950 -0.092 0.000 2.518 90 F HA 0.295 4.823 4.527 0.002 0.000 0.323 90 F C 0.163 175.679 175.800 -0.473 0.000 1.129 90 F CA -0.721 57.162 58.000 -0.196 0.000 0.920 90 F CB 1.463 40.369 39.000 -0.157 0.000 1.160 90 F HN 0.364 nan 8.300 nan 0.000 0.440 91 H N 4.146 122.971 119.070 -0.408 0.000 2.541 91 H HA 0.314 4.872 4.556 0.003 0.000 0.316 91 H C -1.158 173.830 175.328 -0.568 0.000 1.043 91 H CA -0.513 55.249 56.048 -0.478 0.000 1.232 91 H CB 1.200 30.436 29.762 -0.877 0.000 1.406 91 H HN 0.401 nan 8.280 nan 0.000 0.469 92 F N 3.978 123.891 119.950 -0.063 0.000 2.385 92 F HA 0.361 4.890 4.527 0.003 0.000 0.360 92 F C 0.160 175.887 175.800 -0.121 0.000 1.122 92 F CA -0.440 57.468 58.000 -0.154 0.000 1.090 92 F CB 0.905 39.814 39.000 -0.152 0.000 1.150 92 F HN 0.203 nan 8.300 nan 0.000 0.472 93 L N 1.534 122.735 121.223 -0.037 0.000 2.376 93 L HA 0.454 4.796 4.340 0.003 0.000 0.258 93 L C 0.037 176.976 176.870 0.115 0.000 1.013 93 L CA -1.156 53.714 54.840 0.049 0.000 0.822 93 L CB 2.293 44.393 42.059 0.068 0.000 1.388 93 L HN 0.506 nan 8.230 nan 0.000 0.413 94 S N 0.128 115.936 115.700 0.180 0.000 2.568 94 S HA -0.000 4.471 4.470 0.003 0.000 0.282 94 S C 1.222 176.023 174.600 0.334 0.000 1.338 94 S CA 0.066 58.411 58.200 0.242 0.000 1.045 94 S CB 0.658 64.062 63.200 0.341 0.000 0.873 94 S HN 0.778 nan 8.310 nan 0.000 0.516 95 E N 3.400 123.768 120.200 0.280 0.000 2.171 95 E HA -0.248 4.104 4.350 0.003 0.000 0.197 95 E C 1.365 178.008 176.600 0.071 0.000 0.997 95 E CA 1.352 57.866 56.400 0.190 0.000 0.810 95 E CB -0.281 29.489 29.700 0.117 0.000 0.738 95 E HN 0.710 nan 8.360 nan 0.000 0.467 96 K N 0.690 121.138 120.400 0.081 0.000 2.442 96 K HA -0.032 4.290 4.320 0.003 0.000 0.198 96 K C 0.142 176.740 176.600 -0.003 0.000 1.042 96 K CA 0.631 56.911 56.287 -0.010 0.000 0.958 96 K CB 0.061 32.495 32.500 -0.111 0.000 0.766 96 K HN 0.211 nan 8.250 nan 0.000 0.474 100 I N -1.208 119.055 120.570 -0.513 0.000 3.111 100 I HA 0.169 4.341 4.170 0.003 0.000 0.272 100 I C 1.787 177.361 176.117 -0.906 0.000 1.268 100 I CA 0.108 61.115 61.300 -0.489 0.000 1.467 100 I CB -0.203 37.629 38.000 -0.281 0.000 1.087 100 I HN -0.006 nan 8.210 nan 0.000 0.467 101 I N 1.974 121.926 120.570 -1.031 0.000 2.179 101 I HA -0.128 4.044 4.170 0.003 0.000 0.242 101 I C -0.206 175.394 176.117 -0.861 0.000 1.088 101 I CA 1.513 62.067 61.300 -1.244 0.000 1.357 101 I CB -1.605 35.953 38.000 -0.736 0.000 1.051 101 I HN 0.204 nan 8.210 nan 0.000 0.409 102 P HA -0.157 nan 4.420 nan 0.000 0.221 102 P C 1.664 178.831 177.300 -0.221 0.000 1.145 102 P CA 1.544 64.495 63.100 -0.249 0.000 0.795 102 P CB -0.134 31.480 31.700 -0.142 0.000 0.775 103 S N -2.131 113.382 115.700 -0.311 0.000 2.515 103 S HA -0.091 4.380 4.470 0.003 0.000 0.231 103 S C 1.630 176.235 174.600 0.008 0.000 0.987 103 S CA 0.517 58.626 58.200 -0.153 0.000 0.936 103 S CB -1.352 61.761 63.200 -0.146 0.000 0.766 103 S HN -0.078 nan 8.310 nan 0.000 0.528 104 F N 3.315 123.191 119.950 -0.124 0.000 2.293 104 F HA 0.084 4.613 4.527 0.003 0.000 0.300 104 F C 2.247 178.000 175.800 -0.079 0.000 1.086 104 F CA 0.564 58.489 58.000 -0.124 0.000 1.375 104 F CB -0.835 38.064 39.000 -0.168 0.000 1.045 104 F HN 0.461 nan 8.300 nan 0.000 0.516 105 K N -0.327 120.142 120.400 0.115 0.000 2.442 105 K HA -0.135 4.187 4.320 0.003 0.000 0.198 105 K C 0.884 177.508 176.600 0.040 0.000 1.044 105 K CA 1.633 57.957 56.287 0.062 0.000 0.948 105 K CB -0.305 32.214 32.500 0.031 0.000 0.762 105 K HN 0.044 nan 8.250 nan 0.000 0.472 106 D N 0.608 121.031 120.400 0.038 0.000 2.323 106 D HA 0.006 4.647 4.640 0.003 0.000 0.209 106 D C 1.055 177.365 176.300 0.017 0.000 0.973 106 D CA 0.641 54.648 54.000 0.012 0.000 0.874 106 D CB 0.387 41.190 40.800 0.006 0.000 0.930 106 D HN 0.220 nan 8.370 nan 0.000 0.521 107 S N -0.869 114.856 115.700 0.043 0.000 2.502 107 S HA 0.427 4.899 4.470 0.003 0.000 0.215 107 S C 0.910 175.543 174.600 0.055 0.000 1.009 107 S CA 0.256 58.483 58.200 0.044 0.000 0.908 107 S CB 1.607 64.820 63.200 0.021 0.000 0.801 107 S HN 0.374 nan 8.310 nan 0.000 0.505 108 G N 0.208 109.040 108.800 0.053 0.000 2.320 108 G HA2 0.361 4.323 3.960 0.003 0.000 0.296 108 G HA3 0.361 4.323 3.960 0.003 0.000 0.296 108 G C -2.058 172.914 174.900 0.120 0.000 1.306 108 G CA -0.902 44.248 45.100 0.084 0.000 0.836 108 G HN 0.030 nan 8.290 nan 0.000 0.517 109 Y N 1.075 121.379 120.300 0.006 0.000 2.377 109 Y HA 0.578 5.130 4.550 0.004 0.000 0.330 109 Y C 0.172 176.078 175.900 0.010 0.000 1.108 109 Y CA -1.312 56.791 58.100 0.005 0.000 1.308 109 Y CB 0.598 39.060 38.460 0.004 0.000 1.216 109 Y HN 0.278 nan 8.280 nan 0.000 0.518 110 I N 10.106 130.445 120.570 -0.385 0.000 2.442 110 I HA 0.195 4.367 4.170 0.003 0.000 0.279 110 I C -1.925 173.806 176.117 -0.643 0.000 1.081 110 I CA -2.317 58.746 61.300 -0.395 0.000 1.197 110 I CB 0.895 38.819 38.000 -0.126 0.000 1.394 110 I HN 0.543 nan 8.210 nan 0.000 0.488 111 P HA 0.004 nan 4.420 nan 0.000 0.224 111 P C 0.209 177.381 177.300 -0.214 0.000 1.157 111 P CA 0.961 63.693 63.100 -0.613 0.000 0.799 111 P CB 0.877 32.300 31.700 -0.462 0.000 0.809 112 D N -0.541 119.762 120.400 -0.160 0.000 2.381 112 D HA 0.077 4.719 4.640 0.003 0.000 0.245 112 D C 0.801 177.082 176.300 -0.032 0.000 1.297 112 D CA -0.053 53.908 54.000 -0.065 0.000 0.931 112 D CB 0.276 41.053 40.800 -0.038 0.000 1.334 112 D HN -0.143 nan 8.370 nan 0.000 0.535 113 T N -1.113 113.430 114.554 -0.019 0.000 3.085 113 T HA 0.040 4.392 4.350 0.003 0.000 0.263 113 T C 1.945 176.661 174.700 0.026 0.000 1.127 113 T CA 1.178 63.283 62.100 0.008 0.000 1.103 113 T CB 0.105 68.978 68.868 0.009 0.000 0.921 113 T HN 0.267 nan 8.240 nan 0.000 0.510 114 K N 1.715 122.127 120.400 0.021 0.000 2.057 114 K HA 0.571 4.893 4.320 0.003 0.000 0.206 114 K C 1.662 178.291 176.600 0.047 0.000 1.050 114 K CA 0.986 57.292 56.287 0.031 0.000 0.935 114 K CB -1.239 31.276 32.500 0.025 0.000 0.715 114 K HN 0.838 nan 8.250 nan 0.000 0.439 118 I N 3.365 124.074 120.570 0.230 0.000 2.729 118 I HA 0.203 4.375 4.170 0.003 0.000 0.256 118 I C -0.101 176.196 176.117 0.300 0.000 1.115 118 I CA 0.740 62.198 61.300 0.264 0.000 1.446 118 I CB -0.218 37.985 38.000 0.338 0.000 1.176 118 I HN 0.575 nan 8.210 nan 0.000 0.446 119 Y N 0.678 121.067 120.300 0.148 0.000 2.519 119 Y HA 0.503 5.054 4.550 0.002 0.000 0.336 119 Y C -1.852 174.119 175.900 0.118 0.000 1.089 119 Y CA -1.654 56.518 58.100 0.121 0.000 1.025 119 Y CB 1.581 40.115 38.460 0.123 0.000 1.318 119 Y HN 0.014 nan 8.280 nan 0.000 0.452 120 D N 4.187 124.143 120.400 -0.740 0.000 2.337 120 D HA 0.121 4.763 4.640 0.003 0.000 0.238 120 D C 0.341 176.247 176.300 -0.656 0.000 1.331 120 D CA -0.136 53.551 54.000 -0.523 0.000 0.967 120 D CB 0.751 41.428 40.800 -0.205 0.000 1.382 120 D HN 0.828 nan 8.370 nan 0.000 0.549 121 E N 1.299 121.042 120.200 -0.762 0.000 2.058 121 E HA -0.208 4.144 4.350 0.003 0.000 0.194 121 E C 1.125 177.622 176.600 -0.171 0.000 0.997 121 E CA 2.019 58.193 56.400 -0.378 0.000 0.801 121 E CB 0.380 30.026 29.700 -0.090 0.000 0.746 121 E HN 0.482 nan 8.360 nan 0.000 0.450 122 T N -4.303 110.163 114.554 -0.145 0.000 3.037 122 T HA 0.336 4.688 4.350 0.003 0.000 0.251 122 T C 1.431 176.070 174.700 -0.102 0.000 1.079 122 T CA 0.625 62.669 62.100 -0.093 0.000 1.067 122 T CB 0.823 69.647 68.868 -0.073 0.000 0.948 122 T HN 0.385 nan 8.240 nan 0.000 0.496 123 G N 1.226 109.951 108.800 -0.124 0.000 2.195 123 G HA2 -0.332 3.630 3.960 0.003 0.000 0.246 123 G HA3 -0.332 3.630 3.960 0.003 0.000 0.246 123 G C 0.795 175.617 174.900 -0.130 0.000 0.984 123 G CA 0.644 45.677 45.100 -0.113 0.000 0.633 123 G HN 0.614 nan 8.290 nan 0.000 0.525 124 Q N 0.033 119.748 119.800 -0.142 0.000 2.123 124 Q HA 0.193 4.535 4.340 0.003 0.000 0.199 124 Q C 2.420 178.329 176.000 -0.152 0.000 0.966 124 Q CA 2.065 57.754 55.803 -0.190 0.000 0.845 124 Q CB -0.291 28.353 28.738 -0.157 0.000 0.907 124 Q HN 0.789 nan 8.270 nan 0.000 0.439 125 L N 0.821 121.991 121.223 -0.088 0.000 2.017 125 L HA -0.157 4.185 4.340 0.003 0.000 0.208 125 L C 2.231 179.090 176.870 -0.018 0.000 1.073 125 L CA 2.219 57.040 54.840 -0.032 0.000 0.745 125 L CB -0.853 41.184 42.059 -0.037 0.000 0.894 125 L HN 0.365 nan 8.230 nan 0.000 0.432 126 E N -0.135 120.035 120.200 -0.050 0.000 2.085 126 E HA -0.269 4.083 4.350 0.003 0.000 0.194 126 E C 1.879 178.439 176.600 -0.067 0.000 0.994 126 E CA 1.599 57.973 56.400 -0.044 0.000 0.801 126 E CB -0.176 29.494 29.700 -0.050 0.000 0.743 126 E HN 0.586 nan 8.360 nan 0.000 0.453 127 N N -0.190 118.429 118.700 -0.134 0.000 2.058 127 N HA -0.160 4.582 4.740 0.003 0.000 0.191 127 N C 1.764 177.160 175.510 -0.190 0.000 1.037 127 N CA 1.355 54.284 53.050 -0.201 0.000 0.848 127 N CB -0.773 37.524 38.487 -0.317 0.000 1.021 127 N HN 0.249 nan 8.380 nan 0.000 0.422 128 Y N 1.020 121.244 120.300 -0.126 0.000 2.181 128 Y HA -0.023 4.530 4.550 0.005 0.000 0.288 128 Y C 2.200 178.029 175.900 -0.118 0.000 1.146 128 Y CA 0.704 58.716 58.100 -0.147 0.000 1.164 128 Y CB -0.630 37.704 38.460 -0.210 0.000 0.982 128 Y HN 0.043 nan 8.280 nan 0.000 0.515 129 L N -0.564 120.697 121.223 0.064 0.000 2.083 129 L HA -0.234 4.108 4.340 0.003 0.000 0.209 129 L C 2.561 179.438 176.870 0.012 0.000 1.083 129 L CA 1.688 56.548 54.840 0.034 0.000 0.752 129 L CB -0.834 41.246 42.059 0.035 0.000 0.899 129 L HN 0.302 nan 8.230 nan 0.000 0.433 130 S N -0.751 114.945 115.700 -0.007 0.000 2.442 130 S HA -0.199 4.272 4.470 0.003 0.000 0.236 130 S C 1.647 176.239 174.600 -0.014 0.000 1.007 130 S CA 1.058 59.248 58.200 -0.016 0.000 0.965 130 S CB -0.343 62.837 63.200 -0.033 0.000 0.773 130 S HN 0.479 nan 8.310 nan 0.000 0.504 131 E N 1.101 121.295 120.200 -0.010 0.000 2.204 131 E HA -0.051 4.300 4.350 0.003 0.000 0.195 131 E C 1.912 178.511 176.600 -0.001 0.000 0.990 131 E CA 1.477 57.874 56.400 -0.006 0.000 0.821 131 E CB -0.291 29.414 29.700 0.009 0.000 0.750 131 E HN 0.934 nan 8.360 nan 0.000 0.477 132 I N -2.827 117.745 120.570 0.004 0.000 4.057 132 I HA 0.191 4.363 4.170 0.003 0.000 0.334 132 I C 0.891 177.014 176.117 0.010 0.000 1.308 132 I CA -0.393 60.913 61.300 0.010 0.000 1.125 132 I CB 0.683 38.697 38.000 0.022 0.000 1.034 132 I HN -0.231 nan 8.210 nan 0.000 0.401 133 S N 1.950 117.652 115.700 0.004 0.000 2.544 133 S HA 0.352 4.824 4.470 0.003 0.000 0.290 133 S C 1.445 176.056 174.600 0.017 0.000 1.276 133 S CA 1.057 59.255 58.200 -0.004 0.000 1.075 133 S CB -0.003 63.195 63.200 -0.002 0.000 0.849 133 S HN 0.932 nan 8.310 nan 0.000 0.494 134 G N 2.988 111.800 108.800 0.020 0.000 2.205 134 G HA2 -0.205 3.756 3.960 0.003 0.000 0.261 134 G HA3 -0.205 3.756 3.960 0.003 0.000 0.261 134 G C 0.327 175.345 174.900 0.197 0.000 0.980 134 G CA 0.247 45.420 45.100 0.123 0.000 0.632 134 G HN 1.382 nan 8.290 nan 0.000 0.533 135 A N 0.013 122.905 122.820 0.119 0.000 2.332 135 A HA 0.885 5.206 4.320 0.003 0.000 0.258 135 A C 0.638 178.339 177.584 0.195 0.000 1.087 135 A CA 0.923 53.031 52.037 0.118 0.000 0.802 135 A CB 0.411 19.446 19.000 0.058 0.000 1.042 135 A HN 1.762 nan 8.150 nan 0.000 0.489 136 R N 0.567 121.145 120.500 0.130 0.000 2.664 136 R HA 0.593 4.935 4.340 0.003 0.000 0.266 136 R C -3.329 172.981 176.300 0.017 0.000 1.046 136 R CA -1.410 54.758 56.100 0.113 0.000 0.885 136 R CB 0.661 31.036 30.300 0.125 0.000 1.254 136 R HN 0.481 nan 8.270 nan 0.000 0.465 137 P HA 0.149 nan 4.420 nan 0.000 0.276 137 P C -1.133 176.093 177.300 -0.123 0.000 1.244 137 P CA -0.571 62.479 63.100 -0.083 0.000 0.801 137 P CB 0.694 32.320 31.700 -0.123 0.000 1.006 138 N N 1.835 120.451 118.700 -0.139 0.000 2.457 138 N HA 0.090 4.832 4.740 0.003 0.000 0.250 138 N C 0.682 176.048 175.510 -0.241 0.000 0.982 138 N CA -0.327 52.632 53.050 -0.152 0.000 0.941 138 N CB 0.537 38.967 38.487 -0.095 0.000 1.120 138 N HN 0.133 nan 8.380 nan 0.000 0.505 139 R N 2.765 123.057 120.500 -0.347 0.000 2.297 139 R HA 0.178 4.519 4.340 0.003 0.000 0.197 139 R C 0.206 176.282 176.300 -0.373 0.000 0.943 139 R CA 0.122 55.861 56.100 -0.603 0.000 1.038 139 R CB -0.044 29.608 30.300 -1.080 0.000 0.957 139 R HN 0.543 nan 8.270 nan 0.000 0.484 140 L N 2.746 123.869 121.223 -0.166 0.000 2.399 140 L HA 0.149 4.491 4.340 0.003 0.000 0.257 140 L C 0.206 177.111 176.870 0.059 0.000 1.236 140 L CA -0.150 54.693 54.840 0.005 0.000 1.144 140 L CB -0.226 41.885 42.059 0.087 0.000 1.379 140 L HN 0.017 nan 8.230 nan 0.000 0.414 141 T N -4.073 110.405 114.554 -0.127 0.000 2.906 141 T HA 0.232 4.584 4.350 0.003 0.000 0.295 141 T C 0.644 175.070 174.700 -0.457 0.000 1.075 141 T CA -0.806 61.219 62.100 -0.124 0.000 1.005 141 T CB 2.451 71.256 68.868 -0.105 0.000 1.136 141 T HN 0.367 nan 8.240 nan 0.000 0.498 142 E N 0.229 120.303 120.200 -0.210 0.000 2.110 142 E HA -0.174 4.178 4.350 0.003 0.000 0.193 142 E C 1.458 177.972 176.600 -0.143 0.000 0.988 142 E CA 1.405 57.688 56.400 -0.197 0.000 0.804 142 E CB 0.007 29.752 29.700 0.074 0.000 0.745 142 E HN 0.751 nan 8.360 nan 0.000 0.458 143 E N 0.565 120.719 120.200 -0.076 0.000 2.085 143 E HA -0.177 4.175 4.350 0.003 0.000 0.194 143 E C 1.801 178.413 176.600 0.019 0.000 0.994 143 E CA 1.212 57.603 56.400 -0.015 0.000 0.801 143 E CB -0.128 29.561 29.700 -0.019 0.000 0.743 143 E HN 0.221 nan 8.360 nan 0.000 0.453 144 N N 0.080 118.756 118.700 -0.039 0.000 2.106 144 N HA -0.068 4.674 4.740 0.003 0.000 0.188 144 N C 1.659 177.225 175.510 0.094 0.000 1.029 144 N CA 1.433 54.526 53.050 0.072 0.000 0.848 144 N CB -0.546 37.951 38.487 0.016 0.000 1.007 144 N HN 0.194 nan 8.380 nan 0.000 0.423 145 A N 1.593 124.339 122.820 -0.123 0.000 1.908 145 A HA -0.164 4.157 4.320 0.003 0.000 0.218 145 A C 2.090 179.675 177.584 0.001 0.000 1.181 145 A CA 1.459 53.429 52.037 -0.111 0.000 0.627 145 A CB -0.549 18.233 19.000 -0.364 0.000 0.818 145 A HN 0.266 nan 8.150 nan 0.000 0.445 146 N N -1.218 117.489 118.700 0.010 0.000 2.106 146 N HA -0.128 4.614 4.740 0.003 0.000 0.188 146 N C 1.560 177.129 175.510 0.098 0.000 1.029 146 N CA 1.575 54.659 53.050 0.056 0.000 0.848 146 N CB -0.534 37.988 38.487 0.059 0.000 1.007 146 N HN 0.530 nan 8.380 nan 0.000 0.423 147 F N 1.963 121.929 119.950 0.027 0.000 2.095 147 F HA -0.096 4.433 4.527 0.003 0.000 0.298 147 F C 2.211 178.051 175.800 0.068 0.000 1.104 147 F CA 1.155 59.185 58.000 0.051 0.000 1.232 147 F CB -0.370 38.668 39.000 0.063 0.000 0.987 147 F HN -0.059 nan 8.300 nan 0.000 0.475 148 L N -0.310 121.013 121.223 0.168 0.000 2.017 148 L HA -0.237 4.105 4.340 0.003 0.000 0.208 148 L C 2.501 179.379 176.870 0.013 0.000 1.073 148 L CA 1.205 56.095 54.840 0.083 0.000 0.745 148 L CB -0.744 41.406 42.059 0.152 0.000 0.894 148 L HN 0.228 nan 8.230 nan 0.000 0.432 149 L N -1.250 119.985 121.223 0.020 0.000 2.046 149 L HA -0.257 4.085 4.340 0.003 0.000 0.208 149 L C 2.715 179.610 176.870 0.041 0.000 1.077 149 L CA 1.112 55.971 54.840 0.032 0.000 0.747 149 L CB -0.564 41.504 42.059 0.016 0.000 0.896 149 L HN 0.412 nan 8.230 nan 0.000 0.432 150 C N -0.543 118.732 119.300 -0.042 0.000 2.429 150 C HA -0.145 4.317 4.460 0.003 0.000 0.277 150 C C 2.621 177.526 174.990 -0.142 0.000 1.262 150 C CA 1.130 60.098 59.018 -0.082 0.000 1.733 150 C CB -1.135 26.541 27.740 -0.107 0.000 2.010 150 C HN 0.574 nan 8.230 nan 0.000 0.483 151 N N 0.254 118.771 118.700 -0.304 0.000 2.142 151 N HA -0.128 4.614 4.740 0.003 0.000 0.186 151 N C 1.473 176.934 175.510 -0.080 0.000 1.023 151 N CA 1.260 54.117 53.050 -0.321 0.000 0.852 151 N CB -0.422 37.715 38.487 -0.583 0.000 0.998 151 N HN 0.511 nan 8.380 nan 0.000 0.424 152 F N 0.850 120.735 119.950 -0.109 0.000 2.069 152 F HA -0.150 4.379 4.527 0.003 0.000 0.298 152 F C 2.358 178.191 175.800 0.055 0.000 1.113 152 F CA 1.521 59.514 58.000 -0.013 0.000 1.214 152 F CB -0.601 38.387 39.000 -0.019 0.000 0.978 152 F HN -0.031 nan 8.300 nan 0.000 0.474 153 S N 0.329 116.102 115.700 0.123 0.000 2.368 153 S HA -0.261 4.211 4.470 0.003 0.000 0.225 153 S C 1.934 176.543 174.600 0.015 0.000 1.030 153 S CA 1.352 59.589 58.200 0.061 0.000 0.999 153 S CB -0.930 62.319 63.200 0.081 0.000 0.844 153 S HN 0.635 nan 8.310 nan 0.000 0.459 154 N N 1.193 119.878 118.700 -0.024 0.000 2.018 154 N HA -0.151 4.591 4.740 0.003 0.000 0.196 154 N C 1.739 177.224 175.510 -0.041 0.000 1.043 154 N CA 1.444 54.473 53.050 -0.035 0.000 0.856 154 N CB -0.237 38.213 38.487 -0.061 0.000 1.042 154 N HN 0.321 nan 8.380 nan 0.000 0.423 155 L N -0.821 120.354 121.223 -0.080 0.000 2.141 155 L HA -0.126 4.216 4.340 0.003 0.000 0.209 155 L C 2.309 179.129 176.870 -0.084 0.000 1.094 155 L CA 0.929 55.717 54.840 -0.086 0.000 0.763 155 L CB -0.477 41.523 42.059 -0.098 0.000 0.908 155 L HN 0.429 nan 8.230 nan 0.000 0.437 156 W N 0.556 121.641 121.300 -0.358 0.000 2.381 156 W HA -0.104 4.558 4.660 0.003 0.000 0.301 156 W C 1.358 177.839 176.519 -0.062 0.000 1.205 156 W CA 0.378 57.557 57.345 -0.276 0.000 1.285 156 W CB 0.051 29.150 29.460 -0.602 0.000 1.133 156 W HN -0.065 nan 8.180 nan 0.000 0.521 160 I N 1.966 121.988 120.570 -0.914 0.000 2.439 160 I HA 0.101 4.273 4.170 0.003 0.000 0.251 160 I C 2.140 177.934 176.117 -0.539 0.000 1.139 160 I CA 1.257 61.947 61.300 -1.016 0.000 1.438 160 I CB -0.001 37.314 38.000 -1.143 0.000 1.085 160 I HN 0.109 nan 8.210 nan 0.000 0.427 161 N N 0.310 118.823 118.700 -0.311 0.000 2.106 161 N HA -0.142 4.600 4.740 0.003 0.000 0.188 161 N C 2.077 177.457 175.510 -0.217 0.000 1.029 161 N CA 2.095 55.049 53.050 -0.160 0.000 0.848 161 N CB -0.633 37.815 38.487 -0.065 0.000 1.007 161 N HN 0.439 nan 8.380 nan 0.000 0.423 162 V N -0.429 119.333 119.914 -0.253 0.000 2.515 162 V HA -0.090 4.031 4.120 0.003 0.000 0.250 162 V C 2.268 178.159 176.094 -0.337 0.000 1.058 162 V CA 1.085 63.235 62.300 -0.249 0.000 1.064 162 V CB -0.885 30.816 31.823 -0.203 0.000 0.675 162 V HN 0.088 nan 8.190 nan 0.000 0.461 163 L N 0.883 121.835 121.223 -0.451 0.000 2.017 163 L HA -0.100 4.242 4.340 0.003 0.000 0.208 163 L C 2.609 179.259 176.870 -0.366 0.000 1.073 163 L CA 2.117 56.648 54.840 -0.514 0.000 0.745 163 L CB -0.828 40.718 42.059 -0.855 0.000 0.894 163 L HN 0.271 nan 8.230 nan 0.000 0.432 164 K N -0.771 119.459 120.400 -0.284 0.000 2.097 164 K HA -0.213 4.109 4.320 0.003 0.000 0.206 164 K C 2.273 178.803 176.600 -0.116 0.000 1.049 164 K CA 1.539 57.773 56.287 -0.088 0.000 0.933 164 K CB -0.321 32.123 32.500 -0.094 0.000 0.717 164 K HN 0.289 nan 8.250 nan 0.000 0.442 165 R N 0.285 120.678 120.500 -0.178 0.000 2.159 165 R HA -0.136 4.205 4.340 0.003 0.000 0.237 165 R C 0.824 176.974 176.300 -0.250 0.000 1.131 165 R CA 1.430 57.425 56.100 -0.175 0.000 0.982 165 R CB -0.074 30.124 30.300 -0.169 0.000 0.868 165 R HN 0.425 nan 8.270 nan 0.000 0.453 166 G N 0.388 108.931 108.800 -0.429 0.000 2.131 166 G HA2 -0.228 3.734 3.960 0.003 0.000 0.223 166 G HA3 -0.228 3.734 3.960 0.003 0.000 0.223 166 G C -0.444 173.905 174.900 -0.919 0.000 0.990 166 G CA 0.106 44.708 45.100 -0.830 0.000 0.671 166 G HN 0.474 nan 8.290 nan 0.000 0.521 167 E N 0.468 120.315 120.200 -0.589 0.000 1.892 167 E HA 0.339 4.691 4.350 0.003 0.000 0.271 167 E C 0.865 177.268 176.600 -0.328 0.000 1.146 167 E CA -0.636 55.542 56.400 -0.371 0.000 1.096 167 E CB 0.017 29.582 29.700 -0.224 0.000 1.155 167 E HN 0.547 nan 8.360 nan 0.000 0.458 168 Y N 0.659 120.917 120.300 -0.068 0.000 2.200 168 Y HA -0.220 4.332 4.550 0.003 0.000 0.290 168 Y C 2.394 178.262 175.900 -0.053 0.000 1.137 168 Y CA 1.173 59.232 58.100 -0.069 0.000 1.163 168 Y CB -0.464 37.971 38.460 -0.041 0.000 0.988 168 Y HN 0.472 nan 8.280 nan 0.000 0.518 169 A N 0.069 122.945 122.820 0.094 0.000 1.930 169 A HA -0.196 4.126 4.320 0.003 0.000 0.217 169 A C 2.328 179.920 177.584 0.013 0.000 1.175 169 A CA 1.679 53.746 52.037 0.049 0.000 0.627 169 A CB -0.672 18.348 19.000 0.034 0.000 0.815 169 A HN 0.413 nan 8.150 nan 0.000 0.443 170 R N 0.294 120.781 120.500 -0.021 0.000 2.081 170 R HA -0.135 4.207 4.340 0.003 0.000 0.235 170 R C 2.529 178.808 176.300 -0.036 0.000 1.131 170 R CA 1.880 57.956 56.100 -0.040 0.000 0.960 170 R CB -0.256 30.001 30.300 -0.072 0.000 0.856 170 R HN 0.678 nan 8.270 nan 0.000 0.436 171 S N 0.392 116.059 115.700 -0.056 0.000 2.402 171 S HA -0.156 4.316 4.470 0.003 0.000 0.229 171 S C 1.932 176.594 174.600 0.103 0.000 1.021 171 S CA 0.991 59.170 58.200 -0.035 0.000 0.974 171 S CB -0.345 62.741 63.200 -0.190 0.000 0.800 171 S HN 0.333 nan 8.310 nan 0.000 0.484 172 L N 2.040 123.304 121.223 0.068 0.000 2.093 172 L HA 0.094 4.436 4.340 0.003 0.000 0.208 172 L C 2.579 179.465 176.870 0.027 0.000 1.085 172 L CA 2.134 57.008 54.840 0.056 0.000 0.755 172 L CB -0.830 41.254 42.059 0.042 0.000 0.904 172 L HN 0.504 nan 8.230 nan 0.000 0.435 173 E N -0.505 119.707 120.200 0.020 0.000 2.051 173 E HA -0.237 4.115 4.350 0.003 0.000 0.192 173 E C 2.204 178.810 176.600 0.009 0.000 0.991 173 E CA 1.601 58.007 56.400 0.011 0.000 0.799 173 E CB -0.233 29.470 29.700 0.006 0.000 0.748 173 E HN 0.586 nan 8.360 nan 0.000 0.449 174 L N 0.526 121.760 121.223 0.017 0.000 2.141 174 L HA -0.161 4.181 4.340 0.003 0.000 0.209 174 L C 2.614 179.475 176.870 -0.015 0.000 1.094 174 L CA 0.338 55.186 54.840 0.013 0.000 0.763 174 L CB -0.318 41.756 42.059 0.025 0.000 0.908 174 L HN 0.273 nan 8.230 nan 0.000 0.437 175 L N -0.146 121.058 121.223 -0.032 0.000 2.083 175 L HA -0.201 4.141 4.340 0.003 0.000 0.209 175 L C 2.779 179.590 176.870 -0.099 0.000 1.083 175 L CA 2.107 56.832 54.840 -0.192 0.000 0.752 175 L CB -0.499 41.417 42.059 -0.239 0.000 0.899 175 L HN 0.368 nan 8.230 nan 0.000 0.433 176 S N -1.698 113.978 115.700 -0.039 0.000 2.402 176 S HA -0.216 4.256 4.470 0.003 0.000 0.229 176 S C 1.840 176.453 174.600 0.022 0.000 1.021 176 S CA 1.036 59.235 58.200 -0.002 0.000 0.974 176 S CB -0.566 62.639 63.200 0.009 0.000 0.800 176 S HN 0.670 nan 8.310 nan 0.000 0.484 177 Q N 0.775 120.582 119.800 0.011 0.000 2.119 177 Q HA 0.109 4.451 4.340 0.003 0.000 0.201 177 Q C 2.241 178.264 176.000 0.038 0.000 0.972 177 Q CA 1.363 57.180 55.803 0.023 0.000 0.847 177 Q CB -0.449 28.298 28.738 0.015 0.000 0.903 177 Q HN 0.528 nan 8.270 nan 0.000 0.433 178 L N 0.490 121.725 121.223 0.019 0.000 2.046 178 L HA -0.238 4.104 4.340 0.003 0.000 0.208 178 L C 2.439 179.420 176.870 0.185 0.000 1.077 178 L CA 1.303 56.193 54.840 0.082 0.000 0.747 178 L CB -0.308 41.735 42.059 -0.027 0.000 0.896 178 L HN 0.242 nan 8.230 nan 0.000 0.432 179 Q N -0.148 119.737 119.800 0.142 0.000 2.096 179 Q HA -0.252 4.090 4.340 0.003 0.000 0.204 179 Q C 2.241 178.368 176.000 0.212 0.000 0.982 179 Q CA 1.633 57.603 55.803 0.279 0.000 0.850 179 Q CB -0.067 28.822 28.738 0.252 0.000 0.901 179 Q HN 0.416 nan 8.270 nan 0.000 0.422 180 K N 0.243 120.700 120.400 0.097 0.000 2.057 180 K HA -0.130 4.192 4.320 0.003 0.000 0.207 180 K C 1.798 178.366 176.600 -0.054 0.000 1.049 180 K CA 1.250 57.534 56.287 -0.005 0.000 0.931 180 K CB -0.124 32.371 32.500 -0.009 0.000 0.714 180 K HN 0.132 nan 8.250 nan 0.000 0.440 181 N N 0.277 118.992 118.700 0.025 0.000 2.120 181 N HA -0.103 4.638 4.740 0.003 0.000 0.188 181 N C 1.653 177.162 175.510 -0.002 0.000 1.024 181 N CA 1.428 54.497 53.050 0.032 0.000 0.852 181 N CB -0.412 38.175 38.487 0.167 0.000 1.003 181 N HN 0.088 nan 8.380 nan 0.000 0.424 182 T N 0.978 115.567 114.554 0.059 0.000 2.777 182 T HA 0.010 4.362 4.350 0.003 0.000 0.266 182 T C 1.936 176.568 174.700 -0.113 0.000 1.040 182 T CA 0.598 62.695 62.100 -0.005 0.000 1.141 182 T CB -0.184 68.769 68.868 0.141 0.000 0.868 182 T HN 0.148 nan 8.240 nan 0.000 0.444 183 L N 0.689 121.792 121.223 -0.200 0.000 2.083 183 L HA -0.137 4.205 4.340 0.003 0.000 0.209 183 L C 2.868 179.587 176.870 -0.252 0.000 1.083 183 L CA 1.406 56.047 54.840 -0.332 0.000 0.752 183 L CB -0.565 41.239 42.059 -0.425 0.000 0.899 183 L HN 0.340 nan 8.230 nan 0.000 0.433 184 Q N -0.192 119.431 119.800 -0.295 0.000 2.119 184 Q HA -0.175 4.167 4.340 0.003 0.000 0.201 184 Q C 2.389 178.306 176.000 -0.138 0.000 0.972 184 Q CA 1.184 56.735 55.803 -0.420 0.000 0.847 184 Q CB -0.080 28.162 28.738 -0.826 0.000 0.903 184 Q HN 0.505 nan 8.270 nan 0.000 0.433 185 L N 0.208 121.375 121.223 -0.093 0.000 2.046 185 L HA -0.211 4.131 4.340 0.003 0.000 0.208 185 L C 2.248 179.110 176.870 -0.014 0.000 1.077 185 L CA 0.994 55.820 54.840 -0.022 0.000 0.747 185 L CB -0.316 41.698 42.059 -0.074 0.000 0.896 185 L HN 0.254 nan 8.230 nan 0.000 0.432 186 I N -0.960 119.574 120.570 -0.060 0.000 2.226 186 I HA -0.215 3.956 4.170 0.003 0.000 0.245 186 I C 1.737 177.845 176.117 -0.016 0.000 1.100 186 I CA 0.750 62.017 61.300 -0.055 0.000 1.374 186 I CB -0.204 37.739 38.000 -0.094 0.000 1.057 186 I HN 0.178 nan 8.210 nan 0.000 0.413 190 E N 0.466 120.654 120.200 -0.020 0.000 2.474 190 E HA 0.167 4.519 4.350 0.003 0.000 0.195 190 E C -0.554 176.046 176.600 0.000 0.000 1.039 190 E CA 0.038 56.420 56.400 -0.030 0.000 0.881 190 E CB 0.093 29.774 29.700 -0.031 0.000 0.970 190 E HN 0.426 nan 8.360 nan 0.000 0.486 191 K N 1.043 121.460 120.400 0.028 0.000 3.244 191 K HA -0.214 4.108 4.320 0.003 0.000 0.270 191 K C -0.601 176.010 176.600 0.017 0.000 1.016 191 K CA 0.539 56.844 56.287 0.030 0.000 0.754 191 K CB -1.758 30.751 32.500 0.014 0.000 1.326 191 K HN 0.147 nan 8.250 nan 0.000 0.465 192 N N -0.461 118.260 118.700 0.035 0.000 2.750 192 N HA 0.430 5.172 4.740 0.003 0.000 0.253 192 N C -0.108 175.445 175.510 0.072 0.000 1.408 192 N CA 0.281 53.349 53.050 0.029 0.000 0.780 192 N CB 0.647 39.144 38.487 0.016 0.000 1.191 192 N HN 0.305 nan 8.380 nan 0.000 0.511 193 A N 0.967 123.837 122.820 0.082 0.000 2.470 193 A HA 0.153 4.475 4.320 0.003 0.000 0.251 193 A C 1.155 178.837 177.584 0.164 0.000 1.245 193 A CA -0.091 52.056 52.037 0.185 0.000 0.932 193 A CB 0.224 19.320 19.000 0.159 0.000 1.037 193 A HN 0.450 nan 8.150 nan 0.000 0.522 194 D N 1.256 121.705 120.400 0.082 0.000 2.116 194 D HA -0.117 4.525 4.640 0.003 0.000 0.193 194 D C 0.188 176.583 176.300 0.159 0.000 0.998 194 D CA 1.115 55.169 54.000 0.089 0.000 0.836 194 D CB -0.141 40.693 40.800 0.057 0.000 0.951 194 D HN 0.269 nan 8.370 nan 0.000 0.449 195 N N 0.881 119.670 118.700 0.148 0.000 2.739 195 N HA -0.039 4.703 4.740 0.003 0.000 0.266 195 N C 0.455 176.077 175.510 0.187 0.000 1.168 195 N CA -0.060 53.072 53.050 0.136 0.000 1.055 195 N CB 0.112 38.643 38.487 0.073 0.000 1.393 195 N HN 0.401 nan 8.380 nan 0.000 0.514 196 W N 2.696 123.994 121.300 -0.003 0.000 2.846 196 W HA 0.114 4.776 4.660 0.003 0.000 0.273 196 W C 1.049 177.565 176.519 -0.004 0.000 1.081 196 W CA 0.200 57.541 57.345 -0.006 0.000 1.692 196 W CB 0.042 29.499 29.460 -0.005 0.000 1.106 196 W HN 0.264 nan 8.180 nan 0.000 0.577 197 L N 1.166 122.478 121.223 0.148 0.000 2.093 197 L HA -0.147 4.195 4.340 0.003 0.000 0.208 197 L C 0.956 177.812 176.870 -0.024 0.000 1.085 197 L CA 1.352 56.205 54.840 0.022 0.000 0.755 197 L CB -0.917 41.188 42.059 0.077 0.000 0.904 197 L HN 0.073 nan 8.230 nan 0.000 0.435 201 K N 3.667 124.062 120.400 -0.008 0.000 2.472 201 K HA 0.173 4.494 4.320 0.003 0.000 0.280 201 K C 0.265 176.872 176.600 0.010 0.000 1.028 201 K CA 0.706 56.996 56.287 0.005 0.000 1.045 201 K CB -0.175 32.331 32.500 0.009 0.000 0.902 201 K HN 0.173 nan 8.250 nan 0.000 0.478 202 N N 2.357 121.065 118.700 0.015 0.000 2.693 202 N HA -0.258 4.484 4.740 0.003 0.000 0.249 202 N C 0.485 176.010 175.510 0.025 0.000 1.119 202 N CA 1.001 54.060 53.050 0.015 0.000 0.717 202 N CB -1.364 37.129 38.487 0.009 0.000 1.071 202 N HN 0.554 nan 8.380 nan 0.000 0.555 203 L N 1.012 122.264 121.223 0.048 0.000 2.042 203 L HA -0.162 4.180 4.340 0.003 0.000 0.210 203 L C 1.975 178.919 176.870 0.124 0.000 1.076 203 L CA 2.038 56.927 54.840 0.081 0.000 0.749 203 L CB -0.213 41.898 42.059 0.087 0.000 0.893 203 L HN 0.110 nan 8.230 nan 0.000 0.432 204 E N -0.096 120.153 120.200 0.081 0.000 2.160 204 E HA -0.219 4.132 4.350 0.003 0.000 0.195 204 E C 1.956 178.480 176.600 -0.126 0.000 0.991 204 E CA 1.479 57.785 56.400 -0.157 0.000 0.810 204 E CB -0.155 29.438 29.700 -0.178 0.000 0.742 204 E HN 0.532 nan 8.360 nan 0.000 0.466 205 K N -0.198 120.174 120.400 -0.048 0.000 2.352 205 K HA 0.116 4.438 4.320 0.003 0.000 0.194 205 K C 1.303 177.893 176.600 -0.017 0.000 1.038 205 K CA 0.407 56.672 56.287 -0.037 0.000 1.023 205 K CB 0.462 32.950 32.500 -0.022 0.000 0.840 205 K HN 0.094 nan 8.250 nan 0.000 0.519 206 E N 0.854 121.054 120.200 0.001 0.000 2.447 206 E HA 0.123 4.475 4.350 0.003 0.000 0.204 206 E C 0.509 177.115 176.600 0.010 0.000 0.977 206 E CA -0.014 56.390 56.400 0.007 0.000 0.950 206 E CB 0.524 30.231 29.700 0.011 0.000 0.975 206 E HN 0.268 nan 8.360 nan 0.000 0.496 207 I N -1.526 119.060 120.570 0.026 0.000 2.797 207 I HA 0.431 4.603 4.170 0.003 0.000 0.307 207 I C 0.304 176.445 176.117 0.039 0.000 1.033 207 I CA -1.295 60.024 61.300 0.031 0.000 1.071 207 I CB 1.741 39.763 38.000 0.037 0.000 1.255 207 I HN -0.218 nan 8.210 nan 0.000 0.445 208 S N 3.292 119.010 115.700 0.030 0.000 2.566 208 S HA 0.031 4.503 4.470 0.003 0.000 0.280 208 S C 0.865 175.505 174.600 0.067 0.000 1.343 208 S CA -0.482 57.736 58.200 0.029 0.000 1.036 208 S CB 1.127 64.337 63.200 0.016 0.000 0.866 208 S HN 0.804 nan 8.310 nan 0.000 0.526 209 L N 1.493 122.743 121.223 0.044 0.000 2.046 209 L HA -0.066 4.276 4.340 0.003 0.000 0.208 209 L C 2.548 179.485 176.870 0.113 0.000 1.077 209 L CA 2.436 57.314 54.840 0.064 0.000 0.747 209 L CB -1.172 40.899 42.059 0.019 0.000 0.896 209 L HN 1.038 nan 8.230 nan 0.000 0.432 210 E N -0.724 119.522 120.200 0.077 0.000 2.038 210 E HA -0.278 4.074 4.350 0.003 0.000 0.195 210 E C 1.837 178.493 176.600 0.094 0.000 1.000 210 E CA 1.658 58.103 56.400 0.075 0.000 0.803 210 E CB -0.170 29.559 29.700 0.049 0.000 0.750 210 E HN 0.545 nan 8.360 nan 0.000 0.448 211 N N -0.532 118.220 118.700 0.087 0.000 2.244 211 N HA -0.150 4.592 4.740 0.003 0.000 0.183 211 N C 1.510 177.106 175.510 0.143 0.000 1.016 211 N CA 0.889 53.990 53.050 0.085 0.000 0.866 211 N CB -0.386 38.122 38.487 0.036 0.000 0.980 211 N HN 0.325 nan 8.380 nan 0.000 0.430 212 Y N 1.931 122.269 120.300 0.063 0.000 2.181 212 Y HA -0.139 4.413 4.550 0.003 0.000 0.288 212 Y C 2.100 178.083 175.900 0.140 0.000 1.146 212 Y CA 1.669 59.834 58.100 0.108 0.000 1.164 212 Y CB 0.079 38.578 38.460 0.066 0.000 0.982 212 Y HN -0.059 nan 8.280 nan 0.000 0.515 213 K N -0.025 120.542 120.400 0.277 0.000 2.097 213 K HA -0.157 4.165 4.320 0.003 0.000 0.205 213 K C 2.079 178.725 176.600 0.076 0.000 1.050 213 K CA 1.534 57.923 56.287 0.172 0.000 0.938 213 K CB -0.104 32.482 32.500 0.143 0.000 0.718 213 K HN 0.266 nan 8.250 nan 0.000 0.442 214 K N 0.286 120.735 120.400 0.082 0.000 2.032 214 K HA -0.170 4.152 4.320 0.003 0.000 0.209 214 K C 1.988 178.612 176.600 0.041 0.000 1.048 214 K CA 1.557 57.878 56.287 0.057 0.000 0.927 214 K CB -0.289 32.250 32.500 0.064 0.000 0.712 214 K HN 0.049 nan 8.250 nan 0.000 0.441 215 F N 1.776 121.667 119.950 -0.099 0.000 2.126 215 F HA -0.250 4.279 4.527 0.003 0.000 0.299 215 F C 2.125 177.822 175.800 -0.171 0.000 1.096 215 F CA 1.487 59.395 58.000 -0.153 0.000 1.255 215 F CB -0.495 38.367 39.000 -0.229 0.000 0.997 215 F HN 0.006 nan 8.300 nan 0.000 0.479 216 A N 0.021 122.667 122.820 -0.289 0.000 1.978 216 A HA -0.241 4.081 4.320 0.003 0.000 0.220 216 A C 2.198 179.636 177.584 -0.245 0.000 1.170 216 A CA 1.862 53.712 52.037 -0.312 0.000 0.636 216 A CB -0.745 18.184 19.000 -0.118 0.000 0.810 216 A HN 0.499 nan 8.150 nan 0.000 0.448 217 K N -0.509 119.798 120.400 -0.156 0.000 2.504 217 K HA -0.047 4.275 4.320 0.003 0.000 0.195 217 K C 1.460 177.988 176.600 -0.120 0.000 1.036 217 K CA 1.248 57.478 56.287 -0.096 0.000 0.984 217 K CB -0.133 32.349 32.500 -0.030 0.000 0.788 217 K HN 0.696 nan 8.250 nan 0.000 0.488 218 T N -1.574 112.841 114.554 -0.230 0.000 3.122 218 T HA 0.008 4.360 4.350 0.003 0.000 0.250 218 T C 0.636 175.162 174.700 -0.289 0.000 1.067 218 T CA -0.335 61.633 62.100 -0.221 0.000 0.966 218 T CB -0.197 68.551 68.868 -0.199 0.000 1.002 218 T HN 0.072 nan 8.240 nan 0.000 0.542 219 T N -0.457 113.920 114.554 -0.295 0.000 2.943 219 T HA 0.821 5.173 4.350 0.003 0.000 0.284 219 T C -0.420 174.203 174.700 -0.129 0.000 1.015 219 T CA -0.552 61.403 62.100 -0.243 0.000 1.042 219 T CB 1.793 70.492 68.868 -0.282 0.000 1.055 219 T HN 0.571 nan 8.240 nan 0.000 0.500 220 A N 1.799 124.564 122.820 -0.091 0.000 2.594 220 A HA 0.749 5.071 4.320 0.003 0.000 0.295 220 A C -0.370 177.195 177.584 -0.032 0.000 1.071 220 A CA -1.213 50.798 52.037 -0.044 0.000 0.685 220 A CB 1.400 20.393 19.000 -0.013 0.000 1.285 220 A HN 0.902 nan 8.150 nan 0.000 0.405 221 R N -0.339 120.148 120.500 -0.022 0.000 2.549 221 R HA 0.470 4.812 4.340 0.003 0.000 0.259 221 R C -0.461 175.830 176.300 -0.015 0.000 1.095 221 R CA -0.894 55.195 56.100 -0.018 0.000 1.148 221 R CB 0.474 30.763 30.300 -0.019 0.000 1.181 221 R HN 0.511 nan 8.270 nan 0.000 0.571 222 L N 2.102 123.317 121.223 -0.014 0.000 2.505 222 L HA 0.107 4.449 4.340 0.003 0.000 0.279 222 L C -1.064 175.770 176.870 -0.061 0.000 1.211 222 L CA 0.962 55.793 54.840 -0.014 0.000 1.059 222 L CB -1.078 40.983 42.059 0.002 0.000 1.340 222 L HN 0.533 nan 8.230 nan 0.000 0.447 223 D N 1.120 121.465 120.400 -0.092 0.000 2.871 223 D HA 0.116 4.758 4.640 0.003 0.000 0.209 223 D C 0.617 176.813 176.300 -0.174 0.000 1.292 223 D CA -0.495 53.412 54.000 -0.155 0.000 0.869 223 D CB 1.215 41.965 40.800 -0.082 0.000 1.663 223 D HN 0.299 nan 8.370 nan 0.000 0.557 224 K N 2.047 122.235 120.400 -0.352 0.000 2.020 224 K HA -0.169 4.153 4.320 0.003 0.000 0.212 224 K C 1.330 178.003 176.600 0.121 0.000 1.050 224 K CA 1.930 58.099 56.287 -0.197 0.000 0.929 224 K CB -0.139 32.202 32.500 -0.267 0.000 0.714 224 K HN 0.355 nan 8.250 nan 0.000 0.443 225 V N 1.756 121.702 119.914 0.053 0.000 2.295 225 V HA -0.240 3.882 4.120 0.003 0.000 0.246 225 V C 2.140 178.306 176.094 0.120 0.000 1.049 225 V CA 2.155 64.513 62.300 0.097 0.000 1.024 225 V CB -0.480 31.355 31.823 0.020 0.000 0.648 225 V HN 0.431 nan 8.190 nan 0.000 0.447 226 E N -0.273 119.963 120.200 0.059 0.000 2.153 226 E HA -0.190 4.162 4.350 0.003 0.000 0.194 226 E C 2.217 178.867 176.600 0.083 0.000 0.988 226 E CA 1.117 57.548 56.400 0.053 0.000 0.811 226 E CB -0.169 29.539 29.700 0.012 0.000 0.746 226 E HN 0.509 nan 8.360 nan 0.000 0.466 227 L N -0.226 121.051 121.223 0.089 0.000 2.027 227 L HA -0.155 4.187 4.340 0.003 0.000 0.206 227 L C 2.234 179.186 176.870 0.136 0.000 1.074 227 L CA 0.987 55.890 54.840 0.105 0.000 0.745 227 L CB -0.327 41.762 42.059 0.050 0.000 0.898 227 L HN 0.087 nan 8.230 nan 0.000 0.433 228 F N 0.524 120.533 119.950 0.098 0.000 2.126 228 F HA -0.242 4.287 4.527 0.003 0.000 0.299 228 F C 2.547 178.432 175.800 0.141 0.000 1.096 228 F CA 1.590 59.647 58.000 0.095 0.000 1.255 228 F CB -0.323 38.702 39.000 0.040 0.000 0.997 228 F HN 0.091 nan 8.300 nan 0.000 0.479 229 E N -0.192 120.176 120.200 0.280 0.000 2.051 229 E HA -0.229 4.123 4.350 0.003 0.000 0.192 229 E C 2.413 179.110 176.600 0.163 0.000 0.991 229 E CA 1.089 57.601 56.400 0.187 0.000 0.799 229 E CB -0.387 29.382 29.700 0.115 0.000 0.748 229 E HN 0.389 nan 8.360 nan 0.000 0.449 230 A N 0.462 123.359 122.820 0.129 0.000 1.902 230 A HA -0.191 4.131 4.320 0.003 0.000 0.217 230 A C 1.878 179.508 177.584 0.077 0.000 1.181 230 A CA 1.258 53.324 52.037 0.047 0.000 0.623 230 A CB -0.759 18.223 19.000 -0.029 0.000 0.818 230 A HN 0.267 nan 8.150 nan 0.000 0.443 231 Y N -0.089 120.265 120.300 0.089 0.000 2.200 231 Y HA -0.162 4.390 4.550 0.003 0.000 0.290 231 Y C 2.475 178.665 175.900 0.484 0.000 1.137 231 Y CA 1.982 60.200 58.100 0.196 0.000 1.163 231 Y CB -0.100 38.288 38.460 -0.120 0.000 0.988 231 Y HN 0.302 nan 8.280 nan 0.000 0.518 232 K N 0.189 120.880 120.400 0.485 0.000 2.002 232 K HA -0.202 4.120 4.320 0.003 0.000 0.209 232 K C 1.726 178.485 176.600 0.266 0.000 1.048 232 K CA 1.730 58.254 56.287 0.395 0.000 0.930 232 K CB -0.147 32.529 32.500 0.293 0.000 0.714 232 K HN 0.251 nan 8.250 nan 0.000 0.438 233 N N 0.586 119.402 118.700 0.193 0.000 2.166 233 N HA -0.150 4.592 4.740 0.003 0.000 0.186 233 N C 1.824 177.404 175.510 0.116 0.000 1.019 233 N CA 1.112 54.232 53.050 0.116 0.000 0.856 233 N CB -0.510 38.017 38.487 0.066 0.000 0.993 233 N HN 0.169 nan 8.380 nan 0.000 0.426 234 S N 0.857 116.661 115.700 0.173 0.000 2.359 234 S HA -0.114 4.358 4.470 0.003 0.000 0.223 234 S C 1.886 176.633 174.600 0.246 0.000 1.039 234 S CA 0.859 59.203 58.200 0.240 0.000 1.042 234 S CB -0.369 63.029 63.200 0.329 0.000 0.915 234 S HN 0.214 nan 8.310 nan 0.000 0.439 235 L N 1.555 122.924 121.223 0.244 0.000 2.046 235 L HA 0.055 4.397 4.340 0.003 0.000 0.208 235 L C 2.182 179.008 176.870 -0.073 0.000 1.077 235 L CA 1.656 56.473 54.840 -0.038 0.000 0.747 235 L CB -0.673 41.188 42.059 -0.330 0.000 0.896 235 L HN 0.401 nan 8.230 nan 0.000 0.432 236 L N -1.520 119.704 121.223 0.001 0.000 2.083 236 L HA -0.203 4.139 4.340 0.003 0.000 0.209 236 L C 2.431 179.290 176.870 -0.019 0.000 1.083 236 L CA 0.763 55.601 54.840 -0.004 0.000 0.752 236 L CB -0.706 41.374 42.059 0.036 0.000 0.899 236 L HN 0.342 nan 8.230 nan 0.000 0.433 237 L N -0.291 120.920 121.223 -0.020 0.000 2.046 237 L HA -0.047 4.295 4.340 0.003 0.000 0.208 237 L C 1.440 178.246 176.870 -0.107 0.000 1.077 237 L CA 1.372 56.191 54.840 -0.035 0.000 0.747 237 L CB -0.272 41.782 42.059 -0.009 0.000 0.896 237 L HN -0.169 nan 8.230 nan 0.000 0.432 241 L N 1.445 122.699 121.223 0.051 0.000 2.027 241 L HA -0.167 4.175 4.340 0.003 0.000 0.206 241 L C 2.526 179.451 176.870 0.092 0.000 1.074 241 L CA 1.792 56.668 54.840 0.061 0.000 0.745 241 L CB -0.375 41.666 42.059 -0.030 0.000 0.898 241 L HN 0.107 nan 8.230 nan 0.000 0.433 242 Q N 0.235 120.059 119.800 0.040 0.000 2.291 242 Q HA -0.142 4.200 4.340 0.003 0.000 0.205 242 Q C 2.021 178.068 176.000 0.078 0.000 0.970 242 Q CA 1.794 57.633 55.803 0.060 0.000 0.876 242 Q CB -0.682 28.073 28.738 0.027 0.000 0.935 242 Q HN 0.469 nan 8.270 nan 0.000 0.455 243 S N -0.989 114.751 115.700 0.067 0.000 2.423 243 S HA -0.198 4.274 4.470 0.003 0.000 0.231 243 S C 1.439 176.005 174.600 -0.057 0.000 1.014 243 S CA 1.037 59.239 58.200 0.004 0.000 0.965 243 S CB -0.552 62.633 63.200 -0.025 0.000 0.785 243 S HN 0.631 nan 8.310 nan 0.000 0.495 244 H N 1.162 120.244 119.070 0.019 0.000 2.343 244 H HA 0.293 4.851 4.556 0.003 0.000 0.303 244 H C 2.017 177.364 175.328 0.032 0.000 1.068 244 H CA 1.705 57.764 56.048 0.018 0.000 1.359 244 H CB -0.226 29.548 29.762 0.021 0.000 1.402 244 H HN 0.257 nan 8.280 nan 0.000 0.515 245 L N -0.306 121.037 121.223 0.199 0.000 2.131 245 L HA -0.130 4.212 4.340 0.003 0.000 0.210 245 L C 2.148 179.126 176.870 0.181 0.000 1.092 245 L CA 0.562 55.538 54.840 0.228 0.000 0.759 245 L CB -0.220 41.992 42.059 0.254 0.000 0.903 245 L HN 0.276 nan 8.230 nan 0.000 0.435 246 I N 0.274 120.909 120.570 0.108 0.000 2.361 246 I HA -0.272 3.899 4.170 0.003 0.000 0.251 246 I C 2.294 178.423 176.117 0.020 0.000 1.133 246 I CA 1.579 62.921 61.300 0.071 0.000 1.413 246 I CB -0.150 37.876 38.000 0.043 0.000 1.073 246 I HN 0.237 nan 8.210 nan 0.000 0.424 247 E N -0.502 119.690 120.200 -0.013 0.000 2.274 247 E HA -0.210 4.142 4.350 0.003 0.000 0.194 247 E C 2.101 178.635 176.600 -0.109 0.000 0.996 247 E CA 1.127 57.496 56.400 -0.052 0.000 0.840 247 E CB -0.099 29.568 29.700 -0.055 0.000 0.772 247 E HN 0.764 nan 8.360 nan 0.000 0.491 248 Q N 0.025 119.706 119.800 -0.197 0.000 2.442 248 Q HA 0.117 4.458 4.340 0.003 0.000 0.228 248 Q C 0.183 175.852 176.000 -0.552 0.000 0.902 248 Q CA 0.618 56.133 55.803 -0.481 0.000 0.933 248 Q CB 0.146 28.397 28.738 -0.811 0.000 1.071 248 Q HN 0.223 nan 8.270 nan 0.000 0.562 249 Y N -0.528 119.786 120.300 0.023 0.000 2.570 249 Y HA 0.543 5.095 4.550 0.003 0.000 0.345 249 Y C -0.321 175.593 175.900 0.023 0.000 1.014 249 Y CA -2.279 55.836 58.100 0.024 0.000 1.063 249 Y CB 1.531 40.010 38.460 0.033 0.000 1.272 249 Y HN 0.247 nan 8.280 nan 0.000 0.477 250 N N 1.906 120.719 118.700 0.189 0.000 2.406 250 N HA 0.334 5.076 4.740 0.003 0.000 0.251 250 N C -1.712 173.864 175.510 0.110 0.000 1.069 250 N CA 0.042 53.160 53.050 0.113 0.000 0.947 250 N CB 0.140 38.676 38.487 0.081 0.000 1.111 250 N HN 0.620 nan 8.380 nan 0.000 0.497 251 L N 2.461 123.739 121.223 0.092 0.000 2.329 251 L HA 0.485 4.826 4.340 0.003 0.000 0.279 251 L C 1.562 178.464 176.870 0.055 0.000 1.014 251 L CA -0.754 54.133 54.840 0.078 0.000 0.814 251 L CB 1.502 43.611 42.059 0.085 0.000 1.257 251 L HN 0.577 nan 8.230 nan 0.000 0.424 252 K N 2.156 122.583 120.400 0.045 0.000 2.167 252 K HA 0.130 4.452 4.320 0.003 0.000 0.203 252 K C 0.600 177.217 176.600 0.029 0.000 1.052 252 K CA 0.805 57.113 56.287 0.035 0.000 0.956 252 K CB -0.129 32.389 32.500 0.031 0.000 0.735 252 K HN 0.361 nan 8.250 nan 0.000 0.451 253 V N 3.449 123.380 119.914 0.029 0.000 2.389 253 V HA 0.233 4.354 4.120 0.003 0.000 0.264 253 V C 0.558 176.669 176.094 0.028 0.000 1.049 253 V CA -0.173 62.140 62.300 0.021 0.000 0.932 253 V CB 0.305 32.139 31.823 0.019 0.000 1.011 253 V HN 0.660 nan 8.190 nan 0.000 0.475 254 T N 0.372 114.942 114.554 0.026 0.000 2.912 254 T HA 0.304 4.656 4.350 0.003 0.000 0.280 254 T C 1.116 175.845 174.700 0.048 0.000 0.989 254 T CA -0.262 61.866 62.100 0.048 0.000 0.995 254 T CB 1.174 70.072 68.868 0.049 0.000 1.077 254 T HN 0.634 nan 8.240 nan 0.000 0.531 255 H N 0.460 119.525 119.070 -0.009 0.000 2.319 255 H HA -0.127 4.431 4.556 0.003 0.000 0.297 255 H C 1.502 176.821 175.328 -0.015 0.000 1.097 255 H CA 2.581 58.619 56.048 -0.016 0.000 1.285 255 H CB -0.272 29.481 29.762 -0.014 0.000 1.368 255 H HN 0.697 nan 8.280 nan 0.000 0.495 256 D N -0.061 120.378 120.400 0.064 0.000 2.149 256 D HA -0.147 4.494 4.640 0.003 0.000 0.198 256 D C 2.376 178.649 176.300 -0.045 0.000 0.990 256 D CA 1.425 55.434 54.000 0.015 0.000 0.839 256 D CB -0.236 40.593 40.800 0.050 0.000 0.948 256 D HN 0.494 nan 8.370 nan 0.000 0.460 257 I N 0.480 121.026 120.570 -0.040 0.000 2.202 257 I HA -0.231 3.941 4.170 0.003 0.000 0.242 257 I C 2.402 178.462 176.117 -0.094 0.000 1.091 257 I CA 0.664 61.934 61.300 -0.049 0.000 1.368 257 I CB -0.135 37.849 38.000 -0.027 0.000 1.058 257 I HN -0.037 nan 8.210 nan 0.000 0.410 258 L N 0.678 121.816 121.223 -0.142 0.000 2.083 258 L HA -0.222 4.120 4.340 0.003 0.000 0.209 258 L C 3.095 179.824 176.870 -0.234 0.000 1.083 258 L CA 1.760 56.477 54.840 -0.205 0.000 0.752 258 L CB -1.151 40.773 42.059 -0.224 0.000 0.899 258 L HN 0.368 nan 8.230 nan 0.000 0.433 259 E N 0.522 120.570 120.200 -0.252 0.000 2.106 259 E HA -0.198 4.154 4.350 0.003 0.000 0.192 259 E C 2.234 178.792 176.600 -0.069 0.000 0.984 259 E CA 1.031 57.323 56.400 -0.181 0.000 0.806 259 E CB -0.507 29.085 29.700 -0.181 0.000 0.750 259 E HN 0.450 nan 8.360 nan 0.000 0.458 260 R N -0.545 119.925 120.500 -0.049 0.000 2.096 260 R HA 0.035 4.377 4.340 0.003 0.000 0.235 260 R C 2.595 178.924 176.300 0.048 0.000 1.127 260 R CA 1.307 57.412 56.100 0.008 0.000 0.968 260 R CB -0.432 29.867 30.300 -0.002 0.000 0.861 260 R HN 0.415 nan 8.270 nan 0.000 0.440 261 L N 0.270 121.481 121.223 -0.019 0.000 2.056 261 L HA -0.190 4.152 4.340 0.003 0.000 0.207 261 L C 2.398 179.307 176.870 0.065 0.000 1.078 261 L CA 0.657 55.499 54.840 0.003 0.000 0.749 261 L CB -0.394 41.488 42.059 -0.294 0.000 0.901 261 L HN 0.173 nan 8.230 nan 0.000 0.433 262 L N 0.212 121.408 121.223 -0.044 0.000 2.083 262 L HA -0.183 4.158 4.340 0.003 0.000 0.209 262 L C 2.238 179.195 176.870 0.145 0.000 1.083 262 L CA 1.710 56.575 54.840 0.041 0.000 0.752 262 L CB -0.667 41.378 42.059 -0.024 0.000 0.899 262 L HN 0.259 nan 8.230 nan 0.000 0.433 263 N N -1.581 117.197 118.700 0.129 0.000 2.270 263 N HA -0.220 4.522 4.740 0.003 0.000 0.181 263 N C 1.746 177.376 175.510 0.200 0.000 1.016 263 N CA 1.137 54.270 53.050 0.137 0.000 0.870 263 N CB -0.402 38.147 38.487 0.103 0.000 0.979 263 N HN 0.456 nan 8.380 nan 0.000 0.431 264 Y N 1.924 122.305 120.300 0.136 0.000 2.352 264 Y HA 0.018 4.570 4.550 0.003 0.000 0.292 264 Y C 2.057 178.068 175.900 0.185 0.000 1.136 264 Y CA 0.714 58.908 58.100 0.156 0.000 1.227 264 Y CB -0.302 38.275 38.460 0.194 0.000 0.991 264 Y HN -0.023 nan 8.280 nan 0.000 0.545 265 I N -0.248 120.479 120.570 0.262 0.000 2.248 265 I HA -0.346 3.826 4.170 0.003 0.000 0.248 265 I C 2.514 178.664 176.117 0.055 0.000 1.107 265 I CA 1.847 63.271 61.300 0.206 0.000 1.373 265 I CB -0.807 37.396 38.000 0.338 0.000 1.055 265 I HN 0.408 nan 8.210 nan 0.000 0.418 266 S N -0.035 115.682 115.700 0.027 0.000 2.575 266 S HA 0.094 4.566 4.470 0.003 0.000 0.215 266 S C 0.906 175.466 174.600 -0.067 0.000 0.966 266 S CA 0.010 58.196 58.200 -0.024 0.000 0.911 266 S CB -0.123 63.079 63.200 0.003 0.000 0.780 266 S HN 0.359 nan 8.310 nan 0.000 0.514 267 E N 0.000 120.124 120.200 -0.126 0.000 2.725 267 E HA 0.000 4.352 4.350 0.003 0.000 0.291 267 E CA 0.000 56.320 56.400 -0.134 0.000 0.976 267 E CB 0.000 29.659 29.700 -0.068 0.000 0.812 267 E HN 0.000 nan 8.360 nan 0.000 0.440