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_B DATA FIRST_RESID 2 DATA SEQUENCE LKQKELIANV KNLTESDERI TACXXYGSFT KGEGDQYSDI EFYIFLKHSI DATA SEQUENCE TSNFDSSNWL 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 0.000 176.843 176.870 -0.046 0.000 1.165 2 L CA 0.000 54.830 54.840 -0.016 0.000 0.813 2 L CB 0.000 42.077 42.059 0.030 0.000 0.961 3 K N 0.930 121.303 120.400 -0.044 0.000 2.103 3 K HA -0.197 4.123 4.320 0.001 0.000 0.207 3 K C 1.640 178.183 176.600 -0.094 0.000 1.048 3 K CA 1.761 58.009 56.287 -0.064 0.000 0.930 3 K CB 0.022 32.496 32.500 -0.044 0.000 0.716 3 K HN 0.615 nan 8.250 nan 0.000 0.444 4 Q N 1.318 121.068 119.800 -0.085 0.000 2.224 4 Q HA -0.119 4.222 4.340 0.001 0.000 0.203 4 Q C 1.464 177.281 176.000 -0.306 0.000 0.970 4 Q CA 1.295 57.001 55.803 -0.162 0.000 0.865 4 Q CB -0.203 28.473 28.738 -0.103 0.000 0.922 4 Q HN 0.311 nan 8.270 nan 0.000 0.445 5 K N 0.776 121.011 120.400 -0.274 0.000 2.155 5 K HA -0.093 4.228 4.320 0.001 0.000 0.203 5 K C 2.456 178.965 176.600 -0.151 0.000 1.052 5 K CA 1.316 57.453 56.287 -0.249 0.000 0.948 5 K CB -0.061 32.346 32.500 -0.154 0.000 0.728 5 K HN 0.481 nan 8.250 nan 0.000 0.448 6 E N 1.650 121.773 120.200 -0.129 0.000 2.077 6 E HA -0.138 4.213 4.350 0.001 0.000 0.193 6 E C 1.901 178.416 176.600 -0.141 0.000 0.989 6 E CA 1.141 57.471 56.400 -0.117 0.000 0.800 6 E CB -0.870 28.763 29.700 -0.111 0.000 0.746 6 E HN 0.238 nan 8.360 nan 0.000 0.452 7 L N -0.488 120.633 121.223 -0.169 0.000 2.056 7 L HA -0.034 4.306 4.340 0.001 0.000 0.207 7 L C 2.851 179.668 176.870 -0.088 0.000 1.078 7 L CA 1.116 55.841 54.840 -0.191 0.000 0.749 7 L CB -0.358 41.559 42.059 -0.237 0.000 0.901 7 L HN 0.277 nan 8.230 nan 0.000 0.433 8 I N 0.109 120.649 120.570 -0.050 0.000 2.163 8 I HA -0.316 3.855 4.170 0.001 0.000 0.243 8 I C 2.824 178.946 176.117 0.008 0.000 1.085 8 I CA 1.348 62.684 61.300 0.060 0.000 1.347 8 I CB -0.504 37.489 38.000 -0.013 0.000 1.044 8 I HN 0.202 nan 8.210 nan 0.000 0.408 9 A N 0.851 123.648 122.820 -0.037 0.000 1.940 9 A HA -0.240 4.081 4.320 0.001 0.000 0.219 9 A C 2.052 179.606 177.584 -0.051 0.000 1.176 9 A CA 2.127 54.145 52.037 -0.033 0.000 0.631 9 A CB -0.741 18.234 19.000 -0.042 0.000 0.814 9 A HN 0.425 nan 8.150 nan 0.000 0.446 10 N N 0.173 118.819 118.700 -0.091 0.000 2.069 10 N HA -0.130 4.610 4.740 0.001 0.000 0.191 10 N C 1.651 177.087 175.510 -0.124 0.000 1.031 10 N CA 1.631 54.605 53.050 -0.125 0.000 0.852 10 N CB -0.729 37.644 38.487 -0.190 0.000 1.018 10 N HN 0.255 nan 8.380 nan 0.000 0.423 11 V N 1.288 121.126 119.914 -0.126 0.000 2.343 11 V HA -0.220 3.901 4.120 0.001 0.000 0.247 11 V C 2.395 178.474 176.094 -0.025 0.000 1.051 11 V CA 1.524 63.750 62.300 -0.124 0.000 1.036 11 V CB -0.448 31.144 31.823 -0.385 0.000 0.654 11 V HN 0.351 nan 8.190 nan 0.000 0.451 12 K N 0.368 120.759 120.400 -0.016 0.000 2.026 12 K HA -0.259 4.062 4.320 0.001 0.000 0.208 12 K C 2.099 178.711 176.600 0.021 0.000 1.048 12 K CA 2.006 58.318 56.287 0.040 0.000 0.929 12 K CB -0.252 32.285 32.500 0.062 0.000 0.713 12 K HN 0.462 nan 8.250 nan 0.000 0.439 13 N N 0.666 119.365 118.700 -0.001 0.000 2.069 13 N HA -0.162 4.578 4.740 0.001 0.000 0.191 13 N C 1.705 177.217 175.510 0.002 0.000 1.031 13 N CA 1.534 54.577 53.050 -0.011 0.000 0.852 13 N CB -0.150 38.321 38.487 -0.028 0.000 1.018 13 N HN 0.180 nan 8.380 nan 0.000 0.423 14 L N -0.371 120.876 121.223 0.041 0.000 2.072 14 L HA -0.092 4.249 4.340 0.001 0.000 0.205 14 L C 2.360 179.376 176.870 0.243 0.000 1.079 14 L CA 1.591 56.525 54.840 0.156 0.000 0.752 14 L CB -0.983 41.156 42.059 0.133 0.000 0.906 14 L HN 0.424 nan 8.230 nan 0.000 0.436 15 T N -3.177 111.501 114.554 0.207 0.000 2.867 15 T HA -0.131 4.220 4.350 0.001 0.000 0.268 15 T C 1.928 176.402 174.700 -0.376 0.000 1.057 15 T CA 1.306 63.442 62.100 0.060 0.000 1.136 15 T CB -0.416 68.524 68.868 0.119 0.000 0.874 15 T HN 0.448 nan 8.240 nan 0.000 0.466 16 E N 1.976 121.891 120.200 -0.474 0.000 2.152 16 E HA -0.030 4.321 4.350 0.001 0.000 0.192 16 E C 2.280 178.611 176.600 -0.447 0.000 0.983 16 E CA 1.532 57.413 56.400 -0.865 0.000 0.818 16 E CB -0.920 28.565 29.700 -0.358 0.000 0.758 16 E HN 0.890 nan 8.360 nan 0.000 0.467 17 S N -0.514 115.079 115.700 -0.178 0.000 2.486 17 S HA 0.037 4.507 4.470 0.001 0.000 0.220 17 S C 0.831 175.431 174.600 -0.000 0.000 1.011 17 S CA 0.235 58.402 58.200 -0.055 0.000 0.921 17 S CB 0.111 63.308 63.200 -0.006 0.000 0.785 17 S HN 0.407 nan 8.310 nan 0.000 0.517 18 D N 2.093 122.509 120.400 0.026 0.000 2.343 18 D HA 0.362 5.003 4.640 0.001 0.000 0.255 18 D C 1.276 177.611 176.300 0.059 0.000 1.187 18 D CA 0.558 54.613 54.000 0.090 0.000 0.875 18 D CB 1.464 42.371 40.800 0.179 0.000 1.136 18 D HN 0.458 nan 8.370 nan 0.000 0.469 19 E N 4.117 124.362 120.200 0.075 0.000 2.204 19 E HA -0.211 4.139 4.350 0.001 0.000 0.195 19 E C 1.862 178.513 176.600 0.084 0.000 0.990 19 E CA 1.115 57.562 56.400 0.078 0.000 0.821 19 E CB -0.399 nan 29.700 nan 0.000 0.750 19 E HN 0.577 nan 8.360 nan 0.000 0.477 20 R N -1.064 119.491 120.500 0.092 0.000 2.189 20 R HA 0.206 4.547 4.340 0.001 0.000 0.218 20 R C 0.393 176.687 176.300 -0.009 0.000 1.074 20 R CA 0.486 56.636 56.100 0.083 0.000 0.991 20 R CB -0.091 30.339 30.300 0.216 0.000 0.883 20 R HN 0.377 nan 8.270 nan 0.000 0.457 21 I N 0.276 120.846 120.570 -0.000 0.000 2.339 21 I HA 0.086 4.256 4.170 0.001 0.000 0.290 21 I C 0.761 176.989 176.117 0.185 0.000 0.994 21 I CA -0.180 61.119 61.300 -0.002 0.000 1.191 21 I CB 2.207 40.157 38.000 -0.083 0.000 1.343 21 I HN -0.061 nan 8.210 nan 0.000 0.458 22 T N 4.237 118.914 114.554 0.205 0.000 3.010 22 T HA 0.334 4.685 4.350 0.001 0.000 0.252 22 T C 0.481 175.332 174.700 0.251 0.000 1.047 22 T CA 0.316 62.558 62.100 0.236 0.000 1.140 22 T CB 0.303 69.255 68.868 0.141 0.000 0.885 22 T HN 0.692 nan 8.240 nan 0.000 0.464 23 A N -0.651 122.367 122.820 0.331 0.000 2.604 23 A HA 0.679 4.999 4.320 0.001 0.000 0.295 23 A C -0.995 176.869 177.584 0.467 0.000 1.067 23 A CA -0.880 51.353 52.037 0.327 0.000 0.683 23 A CB 1.123 20.229 19.000 0.177 0.000 1.281 23 A HN 0.330 nan 8.150 nan 0.000 0.407 28 G N 0.698 109.483 108.800 -0.026 0.000 2.681 28 G HA2 -0.028 3.933 3.960 0.001 0.000 0.220 28 G HA3 -0.028 3.933 3.960 0.001 0.000 0.220 28 G C 0.802 175.630 174.900 -0.121 0.000 1.353 28 G CA 0.625 45.654 45.100 -0.119 0.000 0.872 28 G HN 2.124 nan 8.290 nan 0.000 0.557 29 S N -1.074 114.527 115.700 -0.165 0.000 2.402 29 S HA -0.092 4.379 4.470 0.001 0.000 0.233 29 S C 2.019 176.454 174.600 -0.275 0.000 1.030 29 S CA 2.448 60.508 58.200 -0.233 0.000 1.003 29 S CB -0.355 62.650 63.200 -0.325 0.000 0.813 29 S HN 0.849 nan 8.310 nan 0.000 0.477 30 F N 2.946 122.824 119.950 -0.121 0.000 2.699 30 F HA 0.086 4.613 4.527 0.001 0.000 0.298 30 F C 2.618 178.370 175.800 -0.081 0.000 1.154 30 F CA 1.071 59.012 58.000 -0.098 0.000 1.457 30 F CB -0.605 38.327 39.000 -0.115 0.000 1.106 30 F HN 0.488 nan 8.300 nan 0.000 0.585 31 T N -3.828 110.746 114.554 0.035 0.000 3.044 31 T HA 0.091 4.441 4.350 0.001 0.000 0.250 31 T C 1.209 175.899 174.700 -0.018 0.000 1.081 31 T CA 0.090 62.201 62.100 0.017 0.000 1.040 31 T CB -0.095 68.778 68.868 0.008 0.000 0.962 31 T HN 0.173 nan 8.240 nan 0.000 0.506 32 K N 0.760 121.132 120.400 -0.047 0.000 2.478 32 K HA 0.499 4.819 4.320 0.001 0.000 0.205 32 K C 1.165 177.727 176.600 -0.063 0.000 1.033 32 K CA 0.005 56.252 56.287 -0.068 0.000 1.091 32 K CB 0.736 33.188 32.500 -0.081 0.000 0.844 32 K HN 0.288 nan 8.250 nan 0.000 0.507 33 G N 1.929 110.698 108.800 -0.051 0.000 2.168 33 G HA2 -0.310 3.650 3.960 0.001 0.000 0.257 33 G HA3 -0.310 3.650 3.960 0.001 0.000 0.257 33 G C 0.326 175.172 174.900 -0.090 0.000 0.997 33 G CA 0.494 45.567 45.100 -0.046 0.000 0.708 33 G HN 0.498 nan 8.290 nan 0.000 0.520 34 E N -0.262 119.843 120.200 -0.158 0.000 2.538 34 E HA 0.309 4.659 4.350 0.001 0.000 0.207 34 E C 1.552 177.959 176.600 -0.320 0.000 1.002 34 E CA 0.066 56.359 56.400 -0.178 0.000 0.952 34 E CB 0.573 30.195 29.700 -0.131 0.000 1.031 34 E HN 0.485 nan 8.360 nan 0.000 0.476 35 G N 2.052 110.504 108.800 -0.580 0.000 2.406 35 G HA2 0.228 4.189 3.960 0.001 0.000 0.251 35 G HA3 0.228 4.189 3.960 0.001 0.000 0.251 35 G C -0.325 174.262 174.900 -0.523 0.000 1.271 35 G CA -0.164 44.243 45.100 -1.155 0.000 0.859 35 G HN 0.115 nan 8.290 nan 0.000 0.540 36 D N -1.147 119.058 120.400 -0.325 0.000 2.837 36 D HA 0.134 4.775 4.640 0.001 0.000 0.294 36 D C 1.356 177.637 176.300 -0.030 0.000 1.158 36 D CA -0.530 53.416 54.000 -0.089 0.000 1.073 36 D CB 0.162 40.935 40.800 -0.044 0.000 1.419 36 D HN 0.396 nan 8.370 nan 0.000 0.584 37 Q N -1.117 118.574 119.800 -0.181 0.000 2.364 37 Q HA -0.117 4.224 4.340 0.001 0.000 0.207 37 Q C 0.550 176.384 176.000 -0.275 0.000 0.970 37 Q CA 1.270 56.914 55.803 -0.266 0.000 0.888 37 Q CB -0.542 27.925 28.738 -0.451 0.000 0.951 37 Q HN 0.541 nan 8.270 nan 0.000 0.469 38 Y N 0.909 121.236 120.300 0.045 0.000 2.466 38 Y HA 0.326 4.877 4.550 0.001 0.000 0.272 38 Y C 0.665 176.590 175.900 0.041 0.000 1.169 38 Y CA -0.473 57.651 58.100 0.039 0.000 1.285 38 Y CB 0.499 38.970 38.460 0.018 0.000 1.078 38 Y HN -0.042 nan 8.280 nan 0.000 0.523 39 S N 1.111 116.895 115.700 0.141 0.000 2.603 39 S HA 0.132 4.603 4.470 0.001 0.000 0.268 39 S C 0.063 174.772 174.600 0.182 0.000 1.317 39 S CA -0.783 57.481 58.200 0.106 0.000 1.012 39 S CB 0.426 63.599 63.200 -0.044 0.000 0.926 39 S HN 0.401 nan 8.310 nan 0.000 0.539 40 D N 0.226 120.706 120.400 0.133 0.000 2.466 40 D HA 0.498 5.139 4.640 0.001 0.000 0.262 40 D C 0.093 176.477 176.300 0.140 0.000 1.177 40 D CA -0.773 53.304 54.000 0.129 0.000 1.035 40 D CB 0.275 41.110 40.800 0.058 0.000 1.105 40 D HN 0.492 nan 8.370 nan 0.000 0.551 41 I N -4.093 116.504 120.570 0.045 0.000 2.693 41 I HA 0.695 4.866 4.170 0.001 0.000 0.303 41 I C -0.993 174.875 176.117 -0.415 0.000 1.025 41 I CA -0.934 60.288 61.300 -0.131 0.000 1.086 41 I CB 2.136 40.149 38.000 0.023 0.000 1.268 41 I HN 0.544 nan 8.210 nan 0.000 0.440 42 E N 4.106 123.751 120.200 -0.927 0.000 2.354 42 E HA 0.554 4.905 4.350 0.001 0.000 0.283 42 E C -2.078 173.724 176.600 -1.329 0.000 0.938 42 E CA -0.669 55.096 56.400 -1.059 0.000 0.777 42 E CB 1.979 30.979 29.700 -1.167 0.000 1.222 42 E HN 0.596 nan 8.360 nan 0.000 0.423 43 F N 0.480 120.190 119.950 -0.400 0.000 2.631 43 F HA 0.408 4.935 4.527 0.001 0.000 0.308 43 F C -1.068 174.775 175.800 0.071 0.000 1.097 43 F CA -0.997 56.978 58.000 -0.041 0.000 0.952 43 F CB 1.506 40.449 39.000 -0.094 0.000 1.307 43 F HN 0.386 nan 8.300 nan 0.000 0.450 44 Y N 3.218 123.647 120.300 0.216 0.000 2.320 44 Y HA 0.549 5.100 4.550 0.001 0.000 0.334 44 Y C -0.062 175.696 175.900 -0.236 0.000 1.055 44 Y CA -0.796 57.236 58.100 -0.112 0.000 1.143 44 Y CB 0.936 39.264 38.460 -0.220 0.000 1.193 44 Y HN 0.181 nan 8.280 nan 0.000 0.477 45 I N 5.287 125.638 120.570 -0.365 0.000 2.382 45 I HA 0.227 4.397 4.170 0.001 0.000 0.286 45 I C -1.023 174.868 176.117 -0.377 0.000 1.002 45 I CA -0.936 60.179 61.300 -0.308 0.000 1.135 45 I CB 0.665 38.381 38.000 -0.472 0.000 1.288 45 I HN 0.403 nan 8.210 nan 0.000 0.448 46 F N 6.355 126.334 119.950 0.048 0.000 2.410 46 F HA 0.508 5.035 4.527 0.001 0.000 0.349 46 F C 0.338 176.123 175.800 -0.023 0.000 1.117 46 F CA -0.453 57.576 58.000 0.047 0.000 1.104 46 F CB 1.206 40.259 39.000 0.087 0.000 1.122 46 F HN 0.179 nan 8.300 nan 0.000 0.483 47 L N 2.820 124.100 121.223 0.095 0.000 2.334 47 L HA 0.602 4.942 4.340 0.001 0.000 0.272 47 L C 0.437 177.340 176.870 0.055 0.000 1.020 47 L CA -1.358 53.450 54.840 -0.053 0.000 0.812 47 L CB 0.890 42.799 42.059 -0.249 0.000 1.264 47 L HN 0.613 nan 8.230 nan 0.000 0.439 48 K N -0.347 120.076 120.400 0.037 0.000 2.491 48 K HA -0.103 4.217 4.320 0.001 0.000 0.279 48 K C 0.776 177.436 176.600 0.099 0.000 1.026 48 K CA 0.521 56.858 56.287 0.084 0.000 1.070 48 K CB -0.565 31.977 32.500 0.071 0.000 0.887 48 K HN 0.821 nan 8.250 nan 0.000 0.481 49 H N 2.104 121.200 119.070 0.043 0.000 2.319 49 H HA -0.174 4.383 4.556 0.001 0.000 0.297 49 H C 2.190 177.542 175.328 0.040 0.000 1.097 49 H CA 3.339 59.414 56.048 0.044 0.000 1.285 49 H CB 0.126 29.913 29.762 0.042 0.000 1.368 49 H HN 0.768 nan 8.280 nan 0.000 0.495 50 S N -0.238 115.467 115.700 0.008 0.000 2.607 50 S HA -0.023 4.447 4.470 0.001 0.000 0.224 50 S C 1.447 176.024 174.600 -0.037 0.000 0.969 50 S CA 0.669 58.841 58.200 -0.046 0.000 0.927 50 S CB -0.461 62.763 63.200 0.039 0.000 0.772 50 S HN 0.567 nan 8.310 nan 0.000 0.533 51 I N -2.443 118.120 120.570 -0.012 0.000 4.081 51 I HA 0.401 4.572 4.170 0.001 0.000 0.333 51 I C 1.371 177.508 176.117 0.033 0.000 1.413 51 I CA -0.229 61.085 61.300 0.024 0.000 1.110 51 I CB -0.606 37.438 38.000 0.072 0.000 1.082 51 I HN -0.117 nan 8.210 nan 0.000 0.402 52 T N 0.489 115.026 114.554 -0.029 0.000 2.720 52 T HA -0.148 4.203 4.350 0.001 0.000 0.268 52 T C 1.993 176.699 174.700 0.009 0.000 1.037 52 T CA 2.231 64.317 62.100 -0.023 0.000 1.144 52 T CB -0.240 68.595 68.868 -0.054 0.000 0.864 52 T HN 0.493 nan 8.240 nan 0.000 0.444 53 S N 1.209 116.897 115.700 -0.019 0.000 2.356 53 S HA -0.097 4.373 4.470 0.001 0.000 0.223 53 S C 2.202 176.806 174.600 0.007 0.000 1.032 53 S CA 1.493 59.687 58.200 -0.010 0.000 1.005 53 S CB -0.654 62.530 63.200 -0.026 0.000 0.867 53 S HN 0.819 nan 8.310 nan 0.000 0.449 54 N N 0.062 118.770 118.700 0.014 0.000 2.251 54 N HA 0.320 5.061 4.740 0.001 0.000 0.217 54 N C 0.061 175.571 175.510 0.001 0.000 1.124 54 N CA -0.448 52.601 53.050 -0.002 0.000 0.843 54 N CB -0.455 38.023 38.487 -0.015 0.000 1.024 54 N HN 0.366 nan 8.380 nan 0.000 0.501 55 F N 1.378 121.260 119.950 -0.113 0.000 2.602 55 F HA 0.126 4.653 4.527 0.001 0.000 0.385 55 F C 0.427 176.116 175.800 -0.185 0.000 1.063 55 F CA -0.217 57.691 58.000 -0.154 0.000 1.233 55 F CB 0.854 39.731 39.000 -0.205 0.000 1.067 55 F HN 0.130 nan 8.300 nan 0.000 0.564 56 D N 4.440 124.316 120.400 -0.874 0.000 2.551 56 D HA 0.012 4.653 4.640 0.001 0.000 0.223 56 D C 1.245 177.100 176.300 -0.743 0.000 1.144 56 D CA 0.405 54.031 54.000 -0.624 0.000 1.025 56 D CB 0.240 40.803 40.800 -0.395 0.000 1.085 56 D HN 0.617 nan 8.370 nan 0.000 0.506 57 S N 0.143 115.494 115.700 -0.582 0.000 2.402 57 S HA -0.149 4.322 4.470 0.001 0.000 0.229 57 S C 1.966 176.512 174.600 -0.090 0.000 1.021 57 S CA 0.636 58.592 58.200 -0.406 0.000 0.974 57 S CB -0.001 62.799 63.200 -0.668 0.000 0.800 57 S HN 0.231 nan 8.310 nan 0.000 0.484 58 S N 2.494 118.149 115.700 -0.075 0.000 2.368 58 S HA -0.085 4.386 4.470 0.001 0.000 0.225 58 S C 1.960 176.672 174.600 0.187 0.000 1.030 58 S CA 1.322 59.571 58.200 0.081 0.000 0.999 58 S CB -0.642 62.591 63.200 0.054 0.000 0.844 58 S HN 0.639 nan 8.310 nan 0.000 0.459 59 N N -0.018 118.710 118.700 0.046 0.000 2.207 59 N HA -0.082 4.659 4.740 0.001 0.000 0.182 59 N C 1.376 176.962 175.510 0.127 0.000 1.020 59 N CA 0.948 54.027 53.050 0.048 0.000 0.858 59 N CB -0.406 38.051 38.487 -0.049 0.000 0.991 59 N HN 0.535 nan 8.380 nan 0.000 0.427 60 W N 1.563 122.812 121.300 -0.086 0.000 2.338 60 W HA -0.024 4.637 4.660 0.001 0.000 0.304 60 W C 1.962 178.537 176.519 0.092 0.000 1.212 60 W CA 1.114 58.454 57.345 -0.008 0.000 1.264 60 W CB -0.372 29.087 29.460 -0.002 0.000 1.142 60 W HN 0.043 nan 8.180 nan 0.000 0.512 61 L N -0.955 120.385 121.223 0.195 0.000 2.156 61 L HA -0.150 4.190 4.340 0.001 0.000 0.208 61 L C 2.339 179.343 176.870 0.223 0.000 1.095 61 L CA 0.963 55.841 54.840 0.064 0.000 0.770 61 L CB -0.875 41.235 42.059 0.086 0.000 0.914 61 L HN -0.066 nan 8.230 nan 0.000 0.439 62 F N 0.994 121.064 119.950 0.200 0.000 2.293 62 F HA -0.211 4.317 4.527 0.001 0.000 0.300 62 F C 2.038 177.779 175.800 -0.099 0.000 1.086 62 F CA 1.332 59.339 58.000 0.011 0.000 1.375 62 F CB 0.003 38.899 39.000 -0.172 0.000 1.045 62 F HN 0.132 nan 8.300 nan 0.000 0.516 63 D N -0.490 119.907 120.400 -0.004 0.000 2.219 63 D HA -0.130 4.511 4.640 0.001 0.000 0.205 63 D C 2.481 178.591 176.300 -0.317 0.000 0.970 63 D CA 0.994 54.896 54.000 -0.163 0.000 0.851 63 D CB -0.397 40.272 40.800 -0.219 0.000 0.943 63 D HN 0.153 nan 8.370 nan 0.000 0.488 64 V N 0.448 120.098 119.914 -0.440 0.000 2.261 64 V HA 0.055 4.176 4.120 0.001 0.000 0.246 64 V C 1.027 176.900 176.094 -0.369 0.000 1.047 64 V CA 1.445 63.483 62.300 -0.437 0.000 1.015 64 V CB -0.420 31.133 31.823 -0.450 0.000 0.642 64 V HN 0.330 nan 8.190 nan 0.000 0.446 65 A N -1.851 120.792 122.820 -0.295 0.000 2.590 65 A HA 0.627 4.948 4.320 0.001 0.000 0.296 65 A C -3.218 174.131 177.584 -0.393 0.000 1.050 65 A CA -1.040 50.771 52.037 -0.377 0.000 0.697 65 A CB 0.705 19.332 19.000 -0.621 0.000 1.277 65 A HN 0.081 nan 8.150 nan 0.000 0.411 66 P HA 0.355 nan 4.420 nan 0.000 0.265 66 P C -1.132 175.905 177.300 -0.438 0.000 1.193 66 P CA 0.756 63.069 63.100 -1.311 0.000 0.765 66 P CB -0.088 31.188 31.700 -0.707 0.000 0.823 67 Y N 1.019 121.130 120.300 -0.314 0.000 2.562 67 Y HA 0.657 5.208 4.550 0.001 0.000 0.343 67 Y C -0.439 175.501 175.900 0.066 0.000 1.025 67 Y CA -1.654 56.435 58.100 -0.019 0.000 1.082 67 Y CB 0.430 38.823 38.460 -0.112 0.000 1.264 67 Y HN 0.104 nan 8.280 nan 0.000 0.478 71 Y N 1.688 121.938 120.300 -0.084 0.000 2.638 71 Y HA 0.641 5.191 4.550 0.001 0.000 0.335 71 Y C -1.441 174.456 175.900 -0.004 0.000 1.155 71 Y CA -1.168 56.911 58.100 -0.034 0.000 1.046 71 Y CB 1.625 40.073 38.460 -0.019 0.000 1.303 71 Y HN 0.683 nan 8.280 nan 0.000 0.460 72 K N 3.385 123.641 120.400 -0.240 0.000 2.234 72 K HA 0.242 4.563 4.320 0.001 0.000 0.277 72 K C -0.480 175.843 176.600 -0.461 0.000 1.038 72 K CA -0.457 55.642 56.287 -0.312 0.000 0.888 72 K CB 0.538 32.974 32.500 -0.107 0.000 1.091 72 K HN 0.987 nan 8.250 nan 0.000 0.467 73 N N 1.789 120.161 118.700 -0.547 0.000 2.328 73 N HA -0.052 4.689 4.740 0.001 0.000 0.277 73 N C 0.798 176.213 175.510 -0.159 0.000 1.286 73 N CA -0.466 52.377 53.050 -0.344 0.000 0.949 73 N CB 0.475 38.824 38.487 -0.232 0.000 1.136 73 N HN 0.619 nan 8.380 nan 0.000 0.550 74 E N -0.536 119.528 120.200 -0.226 0.000 2.268 74 E HA -0.221 4.130 4.350 0.001 0.000 0.195 74 E C 0.469 176.881 176.600 -0.314 0.000 0.995 74 E CA 1.147 57.356 56.400 -0.319 0.000 0.836 74 E CB -0.465 28.957 29.700 -0.464 0.000 0.763 74 E HN 0.734 nan 8.360 nan 0.000 0.491 75 Y N 0.313 120.639 120.300 0.042 0.000 2.466 75 Y HA 0.366 4.917 4.550 0.001 0.000 0.272 75 Y C 1.585 177.560 175.900 0.125 0.000 1.169 75 Y CA 0.092 58.239 58.100 0.079 0.000 1.285 75 Y CB 0.627 39.133 38.460 0.076 0.000 1.078 75 Y HN 0.208 nan 8.280 nan 0.000 0.523 76 G N 0.344 109.222 108.800 0.130 0.000 2.136 76 G HA2 -0.268 3.693 3.960 0.001 0.000 0.242 76 G HA3 -0.268 3.693 3.960 0.001 0.000 0.242 76 G C 0.048 174.913 174.900 -0.057 0.000 0.989 76 G CA 0.275 45.399 45.100 0.040 0.000 0.682 76 G HN 0.282 nan 8.290 nan 0.000 0.522 77 T N 1.653 116.240 114.554 0.056 0.000 2.845 77 T HA 0.474 4.824 4.350 0.001 0.000 0.288 77 T C 0.093 174.777 174.700 -0.027 0.000 0.980 77 T CA -0.457 61.674 62.100 0.052 0.000 1.071 77 T CB 1.607 70.612 68.868 0.229 0.000 0.941 77 T HN 0.226 nan 8.240 nan 0.000 0.487 78 E N 2.516 122.755 120.200 0.066 0.000 2.217 78 E HA 0.235 4.585 4.350 0.001 0.000 0.279 78 E C -0.575 176.081 176.600 0.093 0.000 1.068 78 E CA -0.107 56.348 56.400 0.091 0.000 0.882 78 E CB 1.023 30.917 29.700 0.323 0.000 1.039 78 E HN 0.264 nan 8.360 nan 0.000 0.418 79 V N 3.991 123.864 119.914 -0.068 0.000 2.417 79 V HA 0.316 4.437 4.120 0.001 0.000 0.291 79 V C -0.083 176.029 176.094 0.030 0.000 1.024 79 V CA -0.786 61.521 62.300 0.011 0.000 0.861 79 V CB 1.977 33.784 31.823 -0.026 0.000 0.985 79 V HN 0.394 nan 8.190 nan 0.000 0.436 80 V N 6.937 126.839 119.914 -0.019 0.000 2.656 80 V HA 0.621 4.742 4.120 0.001 0.000 0.307 80 V C -0.697 175.246 176.094 -0.252 0.000 1.051 80 V CA -0.502 61.642 62.300 -0.260 0.000 0.893 80 V CB 2.044 33.523 31.823 -0.572 0.000 0.999 80 V HN 0.768 nan 8.190 nan 0.000 0.426 81 I N 7.176 127.627 120.570 -0.199 0.000 2.354 81 I HA 0.389 4.560 4.170 0.001 0.000 0.286 81 I C -0.538 175.534 176.117 -0.074 0.000 1.007 81 I CA -0.255 60.994 61.300 -0.085 0.000 1.167 81 I CB 1.080 39.095 38.000 0.025 0.000 1.320 81 I HN 0.463 nan 8.210 nan 0.000 0.458 82 F N 4.067 124.095 119.950 0.130 0.000 2.440 82 F HA 0.018 4.546 4.527 0.001 0.000 0.323 82 F C 1.767 177.603 175.800 0.060 0.000 1.192 82 F CA -0.243 57.817 58.000 0.100 0.000 1.252 82 F CB 0.374 39.407 39.000 0.055 0.000 1.214 82 F HN 0.575 nan 8.300 nan 0.000 0.578 83 D N -0.129 120.407 120.400 0.227 0.000 2.310 83 D HA -0.189 4.451 4.640 0.001 0.000 0.212 83 D C 0.959 177.315 176.300 0.093 0.000 0.965 83 D CA 1.079 55.147 54.000 0.114 0.000 0.879 83 D CB -0.915 39.915 40.800 0.049 0.000 0.921 83 D HN 0.524 nan 8.370 nan 0.000 0.510 84 N N 0.905 119.668 118.700 0.105 0.000 2.461 84 N HA -0.043 4.698 4.740 0.001 0.000 0.188 84 N C 1.002 176.574 175.510 0.104 0.000 1.134 84 N CA 0.060 53.156 53.050 0.078 0.000 0.878 84 N CB -0.366 38.144 38.487 0.038 0.000 0.972 84 N HN 0.343 nan 8.380 nan 0.000 0.456 85 L N -2.134 119.172 121.223 0.139 0.000 4.950 85 L HA -0.224 4.117 4.340 0.001 0.000 0.413 85 L C -0.708 176.257 176.870 0.158 0.000 1.020 85 L CA 0.092 55.011 54.840 0.131 0.000 1.239 85 L CB -1.783 40.334 42.059 0.097 0.000 2.004 85 L HN 0.126 nan 8.230 nan 0.000 0.658 86 I N 0.940 121.639 120.570 0.216 0.000 2.496 86 I HA 0.127 4.298 4.170 0.001 0.000 0.285 86 I C 1.269 177.571 176.117 0.308 0.000 1.080 86 I CA 0.645 62.095 61.300 0.250 0.000 1.404 86 I CB 0.708 38.856 38.000 0.246 0.000 1.403 86 I HN 0.024 nan 8.210 nan 0.000 0.539 87 R N 4.118 124.750 120.500 0.220 0.000 2.357 87 R HA 0.659 5.000 4.340 0.001 0.000 0.296 87 R C 0.040 176.472 176.300 0.220 0.000 1.052 87 R CA -0.520 55.681 56.100 0.167 0.000 0.988 87 R CB 1.140 31.513 30.300 0.121 0.000 1.025 87 R HN 0.839 nan 8.270 nan 0.000 0.469 88 G N 1.531 110.454 108.800 0.204 0.000 2.542 88 G HA2 0.369 4.330 3.960 0.001 0.000 0.311 88 G HA3 0.369 4.330 3.960 0.001 0.000 0.311 88 G C -1.091 173.916 174.900 0.178 0.000 1.298 88 G CA -0.549 44.724 45.100 0.288 0.000 0.973 88 G HN 0.505 nan 8.290 nan 0.000 0.487 89 E N 0.735 120.886 120.200 -0.082 0.000 2.165 89 E HA 0.452 4.803 4.350 0.001 0.000 0.266 89 E C -1.543 174.922 176.600 -0.225 0.000 0.889 89 E CA -0.450 55.931 56.400 -0.032 0.000 0.756 89 E CB 2.318 31.997 29.700 -0.035 0.000 1.131 89 E HN 0.318 nan 8.360 nan 0.000 0.411 90 F N 1.214 121.190 119.950 0.045 0.000 2.539 90 F HA 0.219 4.747 4.527 0.001 0.000 0.328 90 F C -0.211 175.413 175.800 -0.294 0.000 1.148 90 F CA -0.797 57.137 58.000 -0.110 0.000 0.940 90 F CB 1.336 40.282 39.000 -0.089 0.000 1.194 90 F HN 0.494 nan 8.300 nan 0.000 0.438 91 H N 3.612 122.441 119.070 -0.401 0.000 2.641 91 H HA 0.450 5.006 4.556 0.001 0.000 0.295 91 H C -1.175 173.849 175.328 -0.506 0.000 1.070 91 H CA -0.562 55.206 56.048 -0.467 0.000 1.257 91 H CB 0.413 29.650 29.762 -0.875 0.000 1.393 91 H HN 0.357 nan 8.280 nan 0.000 0.464 92 F N 5.878 125.663 119.950 -0.274 0.000 2.411 92 F HA 0.359 4.887 4.527 0.001 0.000 0.355 92 F C -0.314 175.357 175.800 -0.216 0.000 1.117 92 F CA -0.381 57.477 58.000 -0.237 0.000 1.139 92 F CB 0.544 39.436 39.000 -0.180 0.000 1.120 92 F HN 0.284 nan 8.300 nan 0.000 0.493 93 L N 1.325 122.537 121.223 -0.019 0.000 2.409 93 L HA 0.435 4.775 4.340 0.001 0.000 0.255 93 L C -0.080 176.886 176.870 0.159 0.000 1.027 93 L CA -1.154 53.740 54.840 0.090 0.000 0.834 93 L CB 2.301 44.473 42.059 0.188 0.000 1.426 93 L HN 0.475 nan 8.230 nan 0.000 0.411 94 S N 0.052 115.881 115.700 0.214 0.000 2.562 94 S HA 0.009 4.479 4.470 0.001 0.000 0.281 94 S C 1.205 176.023 174.600 0.362 0.000 1.333 94 S CA 0.023 58.383 58.200 0.267 0.000 1.052 94 S CB 0.660 64.071 63.200 0.352 0.000 0.884 94 S HN 0.766 nan 8.310 nan 0.000 0.506 95 E N 3.659 124.035 120.200 0.293 0.000 2.233 95 E HA -0.261 4.089 4.350 0.001 0.000 0.199 95 E C 1.232 177.871 176.600 0.066 0.000 1.004 95 E CA 1.417 57.923 56.400 0.176 0.000 0.819 95 E CB -0.218 29.551 29.700 0.114 0.000 0.738 95 E HN 0.698 nan 8.360 nan 0.000 0.478 96 K N 0.532 120.989 120.400 0.093 0.000 2.365 96 K HA 0.001 4.322 4.320 0.001 0.000 0.199 96 K C 0.129 176.744 176.600 0.025 0.000 1.045 96 K CA 0.529 56.816 56.287 0.001 0.000 0.962 96 K CB 0.156 32.580 32.500 -0.126 0.000 0.759 96 K HN 0.203 nan 8.250 nan 0.000 0.469 100 I N -0.979 119.302 120.570 -0.480 0.000 2.761 100 I HA 0.139 4.310 4.170 0.001 0.000 0.261 100 I C 1.918 177.490 176.117 -0.909 0.000 1.198 100 I CA 0.221 61.220 61.300 -0.501 0.000 1.482 100 I CB -0.215 37.595 38.000 -0.318 0.000 1.100 100 I HN 0.006 nan 8.210 nan 0.000 0.445 101 I N 1.864 121.842 120.570 -0.986 0.000 2.194 101 I HA -0.170 4.001 4.170 0.001 0.000 0.246 101 I C -0.152 175.517 176.117 -0.746 0.000 1.093 101 I CA 1.691 62.339 61.300 -1.086 0.000 1.355 101 I CB -1.750 35.884 38.000 -0.610 0.000 1.046 101 I HN 0.216 nan 8.210 nan 0.000 0.413 102 P HA -0.186 nan 4.420 nan 0.000 0.217 102 P C 1.789 178.966 177.300 -0.206 0.000 1.148 102 P CA 1.879 64.849 63.100 -0.217 0.000 0.828 102 P CB -0.152 31.474 31.700 -0.124 0.000 0.783 103 S N -1.798 113.719 115.700 -0.306 0.000 2.469 103 S HA -0.153 4.318 4.470 0.001 0.000 0.238 103 S C 1.632 176.210 174.600 -0.037 0.000 0.998 103 S CA 0.848 58.940 58.200 -0.180 0.000 0.957 103 S CB -1.542 61.546 63.200 -0.186 0.000 0.764 103 S HN -0.057 nan 8.310 nan 0.000 0.514 104 F N 3.244 123.124 119.950 -0.117 0.000 2.408 104 F HA 0.078 4.606 4.527 0.001 0.000 0.300 104 F C 2.214 177.973 175.800 -0.068 0.000 1.090 104 F CA 0.430 58.361 58.000 -0.115 0.000 1.427 104 F CB -0.850 38.054 39.000 -0.160 0.000 1.070 104 F HN 0.478 nan 8.300 nan 0.000 0.549 105 K N -0.256 120.208 120.400 0.107 0.000 2.283 105 K HA -0.137 4.184 4.320 0.001 0.000 0.202 105 K C 0.813 177.441 176.600 0.046 0.000 1.048 105 K CA 1.745 58.070 56.287 0.063 0.000 0.948 105 K CB -0.315 32.203 32.500 0.030 0.000 0.742 105 K HN 0.053 nan 8.250 nan 0.000 0.458 106 D N 0.525 120.950 120.400 0.041 0.000 2.349 106 D HA 0.021 4.662 4.640 0.001 0.000 0.215 106 D C 1.011 177.333 176.300 0.037 0.000 1.016 106 D CA 0.435 54.447 54.000 0.021 0.000 0.870 106 D CB 0.501 41.306 40.800 0.008 0.000 0.917 106 D HN 0.201 nan 8.370 nan 0.000 0.524 107 S N -0.705 115.032 115.700 0.061 0.000 2.492 107 S HA 0.376 4.846 4.470 0.001 0.000 0.218 107 S C 0.943 175.585 174.600 0.071 0.000 1.016 107 S CA 0.347 58.584 58.200 0.060 0.000 0.916 107 S CB 1.191 64.409 63.200 0.030 0.000 0.791 107 S HN 0.412 nan 8.310 nan 0.000 0.513 108 G N -0.041 108.802 108.800 0.072 0.000 2.342 108 G HA2 0.357 4.317 3.960 0.001 0.000 0.297 108 G HA3 0.357 4.317 3.960 0.001 0.000 0.297 108 G C -2.120 172.868 174.900 0.148 0.000 1.313 108 G CA -0.819 44.342 45.100 0.103 0.000 0.830 108 G HN -0.003 nan 8.290 nan 0.000 0.506 109 Y N 0.881 121.187 120.300 0.011 0.000 2.480 109 Y HA 0.638 5.188 4.550 0.001 0.000 0.341 109 Y C 0.304 176.209 175.900 0.008 0.000 1.031 109 Y CA -1.272 56.832 58.100 0.006 0.000 1.295 109 Y CB 0.251 38.715 38.460 0.007 0.000 1.162 109 Y HN 0.312 nan 8.280 nan 0.000 0.523 110 I N 10.320 130.853 120.570 -0.062 0.000 2.621 110 I HA 0.222 4.393 4.170 0.001 0.000 0.276 110 I C -1.758 174.196 176.117 -0.271 0.000 1.118 110 I CA -1.646 59.545 61.300 -0.182 0.000 1.159 110 I CB 1.406 39.384 38.000 -0.037 0.000 1.357 110 I HN 0.446 nan 8.210 nan 0.000 0.513 111 P HA -0.059 nan 4.420 nan 0.000 0.219 111 P C 0.131 177.338 177.300 -0.155 0.000 1.150 111 P CA 1.263 64.132 63.100 -0.385 0.000 0.814 111 P CB 0.413 31.786 31.700 -0.545 0.000 0.787 112 D N -2.935 117.377 120.400 -0.148 0.000 2.645 112 D HA 0.327 4.967 4.640 0.001 0.000 0.228 112 D C -0.009 176.265 176.300 -0.043 0.000 1.148 112 D CA -0.491 53.467 54.000 -0.069 0.000 0.860 112 D CB 1.352 42.118 40.800 -0.057 0.000 1.548 112 D HN -0.400 nan 8.370 nan 0.000 0.460 113 T N 0.919 115.467 114.554 -0.010 0.000 3.004 113 T HA 0.129 4.480 4.350 0.001 0.000 0.266 113 T C 1.210 175.928 174.700 0.030 0.000 0.986 113 T CA 0.068 62.177 62.100 0.014 0.000 0.902 113 T CB 0.206 69.086 68.868 0.021 0.000 1.118 113 T HN 0.196 nan 8.240 nan 0.000 0.522 114 K N 2.149 122.563 120.400 0.023 0.000 2.057 114 K HA 0.228 4.548 4.320 0.001 0.000 0.207 114 K C 1.211 177.842 176.600 0.052 0.000 1.049 114 K CA 0.864 57.172 56.287 0.035 0.000 0.931 114 K CB -0.145 32.371 32.500 0.026 0.000 0.714 114 K HN 0.366 nan 8.250 nan 0.000 0.440 118 I N 3.644 124.355 120.570 0.235 0.000 2.556 118 I HA 0.126 4.296 4.170 0.001 0.000 0.251 118 I C 0.131 176.431 176.117 0.306 0.000 1.105 118 I CA 0.821 62.279 61.300 0.263 0.000 1.436 118 I CB -0.202 37.994 38.000 0.326 0.000 1.139 118 I HN 0.605 nan 8.210 nan 0.000 0.438 119 Y N 0.571 120.961 120.300 0.150 0.000 2.519 119 Y HA 0.475 5.026 4.550 0.001 0.000 0.336 119 Y C -1.824 174.150 175.900 0.123 0.000 1.089 119 Y CA -1.739 56.434 58.100 0.123 0.000 1.025 119 Y CB 1.524 40.057 38.460 0.121 0.000 1.318 119 Y HN 0.001 nan 8.280 nan 0.000 0.452 120 D N 4.197 124.167 120.400 -0.717 0.000 2.337 120 D HA 0.142 4.782 4.640 0.001 0.000 0.238 120 D C 0.312 176.227 176.300 -0.642 0.000 1.331 120 D CA -0.154 53.544 54.000 -0.503 0.000 0.967 120 D CB 0.850 41.533 40.800 -0.195 0.000 1.382 120 D HN 0.819 nan 8.370 nan 0.000 0.549 121 E N 1.259 121.035 120.200 -0.708 0.000 2.038 121 E HA -0.197 4.154 4.350 0.001 0.000 0.195 121 E C 1.241 177.740 176.600 -0.169 0.000 1.000 121 E CA 2.019 58.199 56.400 -0.367 0.000 0.803 121 E CB 0.393 30.040 29.700 -0.088 0.000 0.750 121 E HN 0.504 nan 8.360 nan 0.000 0.448 122 T N -4.154 110.318 114.554 -0.136 0.000 3.037 122 T HA 0.311 4.661 4.350 0.001 0.000 0.251 122 T C 1.418 176.059 174.700 -0.097 0.000 1.079 122 T CA 0.682 62.729 62.100 -0.089 0.000 1.067 122 T CB 0.829 69.655 68.868 -0.070 0.000 0.948 122 T HN 0.391 nan 8.240 nan 0.000 0.496 123 G N 1.059 109.788 108.800 -0.118 0.000 2.213 123 G HA2 -0.305 3.655 3.960 0.001 0.000 0.236 123 G HA3 -0.305 3.655 3.960 0.001 0.000 0.236 123 G C 0.862 175.689 174.900 -0.122 0.000 0.991 123 G CA 0.510 45.547 45.100 -0.106 0.000 0.629 123 G HN 0.531 nan 8.290 nan 0.000 0.517 124 Q N 0.066 119.785 119.800 -0.136 0.000 2.230 124 Q HA 0.228 4.569 4.340 0.001 0.000 0.202 124 Q C 2.432 178.352 176.000 -0.132 0.000 0.963 124 Q CA 1.893 57.584 55.803 -0.188 0.000 0.866 124 Q CB -0.266 28.368 28.738 -0.174 0.000 0.931 124 Q HN 0.804 nan 8.270 nan 0.000 0.452 125 L N 0.351 121.537 121.223 -0.062 0.000 2.056 125 L HA -0.080 4.260 4.340 0.001 0.000 0.207 125 L C 2.066 178.948 176.870 0.020 0.000 1.078 125 L CA 1.927 56.773 54.840 0.009 0.000 0.749 125 L CB -0.575 41.481 42.059 -0.005 0.000 0.901 125 L HN 0.230 nan 8.230 nan 0.000 0.433 126 E N -0.259 119.925 120.200 -0.027 0.000 2.110 126 E HA -0.224 4.126 4.350 0.001 0.000 0.193 126 E C 1.738 178.314 176.600 -0.040 0.000 0.988 126 E CA 1.190 57.577 56.400 -0.022 0.000 0.804 126 E CB -0.014 29.664 29.700 -0.037 0.000 0.745 126 E HN 0.614 nan 8.360 nan 0.000 0.458 127 N N -0.231 118.408 118.700 -0.102 0.000 2.171 127 N HA -0.127 4.613 4.740 0.001 0.000 0.184 127 N C 1.705 177.137 175.510 -0.130 0.000 1.021 127 N CA 0.794 53.752 53.050 -0.152 0.000 0.854 127 N CB -0.565 37.769 38.487 -0.255 0.000 0.994 127 N HN 0.235 nan 8.380 nan 0.000 0.426 128 Y N 1.471 121.716 120.300 -0.091 0.000 2.224 128 Y HA 0.009 4.560 4.550 0.001 0.000 0.289 128 Y C 2.269 178.126 175.900 -0.071 0.000 1.146 128 Y CA 0.653 58.691 58.100 -0.104 0.000 1.182 128 Y CB -0.573 37.795 38.460 -0.153 0.000 0.983 128 Y HN 0.010 nan 8.280 nan 0.000 0.524 129 L N -0.694 120.595 121.223 0.110 0.000 2.156 129 L HA -0.172 4.169 4.340 0.001 0.000 0.208 129 L C 2.446 179.342 176.870 0.043 0.000 1.095 129 L CA 1.414 56.298 54.840 0.074 0.000 0.770 129 L CB -0.701 41.400 42.059 0.069 0.000 0.914 129 L HN 0.257 nan 8.230 nan 0.000 0.439 130 S N -0.904 114.808 115.700 0.021 0.000 2.447 130 S HA -0.159 4.312 4.470 0.001 0.000 0.233 130 S C 1.614 176.219 174.600 0.009 0.000 1.006 130 S CA 0.783 58.987 58.200 0.006 0.000 0.957 130 S CB -0.242 62.949 63.200 -0.014 0.000 0.773 130 S HN 0.479 nan 8.310 nan 0.000 0.507 131 E N 1.098 121.309 120.200 0.019 0.000 2.208 131 E HA 0.013 4.364 4.350 0.001 0.000 0.193 131 E C 1.948 178.562 176.600 0.024 0.000 0.988 131 E CA 1.333 57.745 56.400 0.021 0.000 0.828 131 E CB -0.235 29.490 29.700 0.041 0.000 0.763 131 E HN 0.916 nan 8.360 nan 0.000 0.478 132 I N -2.580 118.011 120.570 0.035 0.000 3.941 132 I HA 0.171 4.341 4.170 0.001 0.000 0.321 132 I C 0.975 177.115 176.117 0.037 0.000 1.284 132 I CA -0.326 60.999 61.300 0.041 0.000 1.226 132 I CB 0.683 38.722 38.000 0.064 0.000 1.045 132 I HN -0.234 nan 8.210 nan 0.000 0.420 133 S N 1.903 117.620 115.700 0.028 0.000 2.525 133 S HA 0.384 4.854 4.470 0.001 0.000 0.285 133 S C 1.329 175.944 174.600 0.025 0.000 1.283 133 S CA 0.887 59.098 58.200 0.018 0.000 1.072 133 S CB -0.102 63.106 63.200 0.013 0.000 0.867 133 S HN 0.966 nan 8.310 nan 0.000 0.492 134 G N 2.965 111.781 108.800 0.026 0.000 2.176 134 G HA2 -0.160 3.800 3.960 0.001 0.000 0.253 134 G HA3 -0.160 3.800 3.960 0.001 0.000 0.253 134 G C 0.288 175.255 174.900 0.110 0.000 0.979 134 G CA 0.066 45.207 45.100 0.068 0.000 0.641 134 G HN 1.463 nan 8.290 nan 0.000 0.530 135 A N -0.066 122.808 122.820 0.089 0.000 2.511 135 A HA 0.636 4.956 4.320 0.001 0.000 0.242 135 A C 0.813 178.501 177.584 0.173 0.000 1.069 135 A CA 1.263 53.357 52.037 0.095 0.000 0.763 135 A CB 0.195 19.237 19.000 0.070 0.000 1.001 135 A HN 1.007 nan 8.150 nan 0.000 0.498 136 R N 2.896 123.460 120.500 0.107 0.000 2.985 136 R HA 0.312 4.653 4.340 0.001 0.000 0.259 136 R C -2.992 173.291 176.300 -0.028 0.000 1.815 136 R CA -1.130 55.011 56.100 0.069 0.000 1.278 136 R CB 0.796 31.090 30.300 -0.011 0.000 1.403 136 R HN 0.584 nan 8.270 nan 0.000 0.534 137 P HA 0.013 nan 4.420 nan 0.000 0.265 137 P C -0.916 176.285 177.300 -0.165 0.000 1.193 137 P CA -0.204 62.836 63.100 -0.100 0.000 0.765 137 P CB 0.563 32.195 31.700 -0.113 0.000 0.823 138 N N 2.849 121.449 118.700 -0.167 0.000 2.415 138 N HA 0.040 4.780 4.740 0.001 0.000 0.246 138 N C 0.702 176.040 175.510 -0.288 0.000 1.078 138 N CA -0.150 52.789 53.050 -0.185 0.000 0.942 138 N CB 0.246 38.661 38.487 -0.121 0.000 1.140 138 N HN 0.102 nan 8.380 nan 0.000 0.501 139 R N 2.888 123.144 120.500 -0.406 0.000 2.246 139 R HA 0.158 4.498 4.340 0.001 0.000 0.199 139 R C 0.256 176.286 176.300 -0.450 0.000 0.984 139 R CA 0.236 55.914 56.100 -0.703 0.000 1.015 139 R CB -0.087 29.518 30.300 -1.159 0.000 0.930 139 R HN 0.557 nan 8.270 nan 0.000 0.475 140 L N 2.903 123.998 121.223 -0.214 0.000 2.480 140 L HA 0.155 4.496 4.340 0.001 0.000 0.243 140 L C 0.137 177.022 176.870 0.025 0.000 1.315 140 L CA -0.153 54.672 54.840 -0.025 0.000 1.231 140 L CB -0.538 41.564 42.059 0.072 0.000 1.444 140 L HN 0.006 nan 8.230 nan 0.000 0.409 141 T N -4.778 109.667 114.554 -0.182 0.000 2.908 141 T HA 0.209 4.559 4.350 0.001 0.000 0.290 141 T C 0.778 175.180 174.700 -0.496 0.000 1.034 141 T CA -0.799 61.193 62.100 -0.180 0.000 1.010 141 T CB 2.597 71.382 68.868 -0.139 0.000 1.068 141 T HN 0.379 nan 8.240 nan 0.000 0.481 142 E N 0.568 120.585 120.200 -0.305 0.000 2.118 142 E HA -0.239 4.111 4.350 0.001 0.000 0.195 142 E C 1.373 177.864 176.600 -0.183 0.000 0.992 142 E CA 1.634 57.867 56.400 -0.278 0.000 0.804 142 E CB -0.013 29.718 29.700 0.051 0.000 0.741 142 E HN 0.757 nan 8.360 nan 0.000 0.458 143 E N 0.574 120.712 120.200 -0.103 0.000 2.077 143 E HA -0.156 4.194 4.350 0.001 0.000 0.193 143 E C 1.832 178.437 176.600 0.009 0.000 0.989 143 E CA 1.197 57.579 56.400 -0.029 0.000 0.800 143 E CB -0.158 29.526 29.700 -0.026 0.000 0.746 143 E HN 0.261 nan 8.360 nan 0.000 0.452 144 N N 0.182 118.853 118.700 -0.047 0.000 2.106 144 N HA -0.084 4.657 4.740 0.001 0.000 0.188 144 N C 1.632 177.206 175.510 0.106 0.000 1.029 144 N CA 1.423 54.521 53.050 0.080 0.000 0.848 144 N CB -0.489 38.019 38.487 0.035 0.000 1.007 144 N HN 0.196 nan 8.380 nan 0.000 0.423 145 A N 1.545 124.301 122.820 -0.106 0.000 1.908 145 A HA -0.141 4.179 4.320 0.001 0.000 0.218 145 A C 2.071 179.661 177.584 0.010 0.000 1.181 145 A CA 1.388 53.369 52.037 -0.092 0.000 0.627 145 A CB -0.512 18.289 19.000 -0.331 0.000 0.818 145 A HN 0.261 nan 8.150 nan 0.000 0.445 146 N N -1.199 117.509 118.700 0.013 0.000 2.142 146 N HA -0.125 4.615 4.740 0.001 0.000 0.186 146 N C 1.539 177.109 175.510 0.099 0.000 1.023 146 N CA 1.542 54.626 53.050 0.056 0.000 0.852 146 N CB -0.506 38.014 38.487 0.055 0.000 0.998 146 N HN 0.550 nan 8.380 nan 0.000 0.424 147 F N 1.914 121.880 119.950 0.027 0.000 2.134 147 F HA -0.053 4.475 4.527 0.001 0.000 0.299 147 F C 2.154 177.997 175.800 0.071 0.000 1.097 147 F CA 1.044 59.075 58.000 0.051 0.000 1.264 147 F CB -0.308 38.729 39.000 0.061 0.000 1.001 147 F HN -0.077 nan 8.300 nan 0.000 0.479 148 L N -0.314 120.991 121.223 0.137 0.000 2.056 148 L HA -0.214 4.127 4.340 0.001 0.000 0.207 148 L C 2.438 179.315 176.870 0.010 0.000 1.078 148 L CA 1.096 55.973 54.840 0.062 0.000 0.749 148 L CB -0.680 41.470 42.059 0.152 0.000 0.901 148 L HN 0.229 nan 8.230 nan 0.000 0.433 149 L N -1.396 119.841 121.223 0.023 0.000 2.056 149 L HA -0.224 4.117 4.340 0.001 0.000 0.207 149 L C 2.711 179.616 176.870 0.058 0.000 1.078 149 L CA 0.945 55.815 54.840 0.050 0.000 0.749 149 L CB -0.546 41.533 42.059 0.033 0.000 0.901 149 L HN 0.369 nan 8.230 nan 0.000 0.433 150 C N -0.383 118.896 119.300 -0.034 0.000 2.432 150 C HA -0.162 4.299 4.460 0.001 0.000 0.277 150 C C 2.654 177.563 174.990 -0.134 0.000 1.249 150 C CA 1.270 60.242 59.018 -0.076 0.000 1.725 150 C CB -1.108 26.570 27.740 -0.103 0.000 2.028 150 C HN 0.580 nan 8.230 nan 0.000 0.477 151 N N 0.203 118.722 118.700 -0.301 0.000 2.084 151 N HA -0.145 4.595 4.740 0.001 0.000 0.190 151 N C 1.499 176.960 175.510 -0.081 0.000 1.030 151 N CA 1.418 54.280 53.050 -0.312 0.000 0.849 151 N CB -0.437 37.698 38.487 -0.586 0.000 1.012 151 N HN 0.503 nan 8.380 nan 0.000 0.423 152 F N 0.941 120.827 119.950 -0.107 0.000 2.069 152 F HA -0.181 4.347 4.527 0.001 0.000 0.298 152 F C 2.349 178.187 175.800 0.063 0.000 1.113 152 F CA 1.640 59.638 58.000 -0.005 0.000 1.214 152 F CB -0.663 38.332 39.000 -0.009 0.000 0.978 152 F HN -0.021 nan 8.300 nan 0.000 0.474 153 S N 0.366 116.099 115.700 0.054 0.000 2.370 153 S HA -0.270 4.201 4.470 0.001 0.000 0.226 153 S C 1.970 176.549 174.600 -0.036 0.000 1.033 153 S CA 1.406 59.599 58.200 -0.011 0.000 1.011 153 S CB -0.938 62.294 63.200 0.055 0.000 0.852 153 S HN 0.657 nan 8.310 nan 0.000 0.457 154 N N 1.183 119.854 118.700 -0.048 0.000 2.043 154 N HA -0.112 4.628 4.740 0.001 0.000 0.193 154 N C 1.805 177.285 175.510 -0.050 0.000 1.037 154 N CA 1.231 54.253 53.050 -0.046 0.000 0.851 154 N CB -0.214 38.236 38.487 -0.060 0.000 1.027 154 N HN 0.328 nan 8.380 nan 0.000 0.422 155 L N -0.633 120.541 121.223 -0.081 0.000 2.093 155 L HA -0.130 4.210 4.340 0.001 0.000 0.208 155 L C 2.336 179.167 176.870 -0.065 0.000 1.085 155 L CA 1.031 55.827 54.840 -0.073 0.000 0.755 155 L CB -0.484 41.532 42.059 -0.072 0.000 0.904 155 L HN 0.408 nan 8.230 nan 0.000 0.435 156 W N 0.606 121.688 121.300 -0.364 0.000 2.358 156 W HA -0.140 4.520 4.660 0.001 0.000 0.303 156 W C 1.368 177.836 176.519 -0.086 0.000 1.208 156 W CA 0.439 57.612 57.345 -0.287 0.000 1.274 156 W CB 0.009 29.052 29.460 -0.696 0.000 1.138 156 W HN -0.054 nan 8.180 nan 0.000 0.515 160 I N 2.150 122.128 120.570 -0.986 0.000 2.394 160 I HA 0.055 4.226 4.170 0.001 0.000 0.251 160 I C 2.168 177.975 176.117 -0.517 0.000 1.136 160 I CA 1.368 62.057 61.300 -1.018 0.000 1.425 160 I CB -0.043 37.300 38.000 -1.094 0.000 1.079 160 I HN 0.131 nan 8.210 nan 0.000 0.425 161 N N 0.257 118.780 118.700 -0.295 0.000 2.058 161 N HA -0.143 4.598 4.740 0.001 0.000 0.191 161 N C 2.069 177.460 175.510 -0.199 0.000 1.037 161 N CA 2.100 55.063 53.050 -0.144 0.000 0.848 161 N CB -0.671 37.781 38.487 -0.058 0.000 1.021 161 N HN 0.447 nan 8.380 nan 0.000 0.422 162 V N -0.436 119.335 119.914 -0.239 0.000 2.515 162 V HA -0.077 4.043 4.120 0.001 0.000 0.250 162 V C 2.243 178.157 176.094 -0.301 0.000 1.058 162 V CA 1.054 63.216 62.300 -0.230 0.000 1.064 162 V CB -0.847 30.863 31.823 -0.188 0.000 0.675 162 V HN 0.095 nan 8.190 nan 0.000 0.461 163 L N 0.926 121.906 121.223 -0.406 0.000 2.017 163 L HA -0.089 4.251 4.340 0.001 0.000 0.208 163 L C 2.569 179.253 176.870 -0.311 0.000 1.073 163 L CA 2.102 56.670 54.840 -0.453 0.000 0.745 163 L CB -0.949 40.622 42.059 -0.813 0.000 0.894 163 L HN 0.269 nan 8.230 nan 0.000 0.432 164 K N -0.722 119.528 120.400 -0.249 0.000 2.103 164 K HA -0.224 4.096 4.320 0.001 0.000 0.207 164 K C 2.298 178.849 176.600 -0.082 0.000 1.048 164 K CA 1.651 57.904 56.287 -0.056 0.000 0.930 164 K CB -0.292 32.167 32.500 -0.067 0.000 0.716 164 K HN 0.318 nan 8.250 nan 0.000 0.444 165 R N -0.038 120.373 120.500 -0.148 0.000 2.120 165 R HA -0.137 4.204 4.340 0.001 0.000 0.234 165 R C 0.903 177.070 176.300 -0.221 0.000 1.123 165 R CA 1.674 57.683 56.100 -0.152 0.000 0.975 165 R CB 0.049 30.257 30.300 -0.152 0.000 0.866 165 R HN 0.409 nan 8.270 nan 0.000 0.446 166 G N 0.079 108.648 108.800 -0.385 0.000 2.159 166 G HA2 -0.183 3.777 3.960 0.001 0.000 0.170 166 G HA3 -0.183 3.777 3.960 0.001 0.000 0.170 166 G C -0.476 173.838 174.900 -0.977 0.000 1.007 166 G CA -0.037 44.597 45.100 -0.775 0.000 0.672 166 G HN 0.438 nan 8.290 nan 0.000 0.507 167 E N 0.886 120.733 120.200 -0.587 0.000 1.979 167 E HA 0.341 4.692 4.350 0.001 0.000 0.285 167 E C 0.920 177.332 176.600 -0.313 0.000 1.188 167 E CA -0.694 55.476 56.400 -0.385 0.000 1.214 167 E CB -0.030 29.536 29.700 -0.224 0.000 1.210 167 E HN 0.555 nan 8.360 nan 0.000 0.477 168 Y N 0.580 120.836 120.300 -0.074 0.000 2.128 168 Y HA -0.266 4.285 4.550 0.001 0.000 0.284 168 Y C 2.437 178.303 175.900 -0.057 0.000 1.154 168 Y CA 1.159 59.214 58.100 -0.075 0.000 1.149 168 Y CB -0.676 37.756 38.460 -0.047 0.000 0.976 168 Y HN 0.432 nan 8.280 nan 0.000 0.505 169 A N 0.151 123.026 122.820 0.091 0.000 1.902 169 A HA -0.219 4.102 4.320 0.001 0.000 0.217 169 A C 2.359 179.949 177.584 0.011 0.000 1.181 169 A CA 1.823 53.888 52.037 0.045 0.000 0.623 169 A CB -0.717 18.301 19.000 0.030 0.000 0.818 169 A HN 0.428 nan 8.150 nan 0.000 0.443 170 R N 0.120 120.606 120.500 -0.023 0.000 2.075 170 R HA -0.126 4.214 4.340 0.001 0.000 0.232 170 R C 2.549 178.829 176.300 -0.033 0.000 1.126 170 R CA 1.789 57.867 56.100 -0.038 0.000 0.963 170 R CB -0.241 30.019 30.300 -0.068 0.000 0.858 170 R HN 0.685 nan 8.270 nan 0.000 0.435 171 S N 0.359 116.030 115.700 -0.048 0.000 2.402 171 S HA -0.145 4.325 4.470 0.001 0.000 0.229 171 S C 1.943 176.604 174.600 0.101 0.000 1.021 171 S CA 0.927 59.112 58.200 -0.024 0.000 0.974 171 S CB -0.289 62.813 63.200 -0.164 0.000 0.800 171 S HN 0.336 nan 8.310 nan 0.000 0.484 172 L N 1.994 123.254 121.223 0.062 0.000 2.056 172 L HA 0.068 4.408 4.340 0.001 0.000 0.207 172 L C 2.593 179.474 176.870 0.018 0.000 1.078 172 L CA 2.274 57.141 54.840 0.044 0.000 0.749 172 L CB -0.868 41.210 42.059 0.031 0.000 0.901 172 L HN 0.498 nan 8.230 nan 0.000 0.433 173 E N -0.504 119.705 120.200 0.015 0.000 2.077 173 E HA -0.243 4.108 4.350 0.001 0.000 0.193 173 E C 2.223 178.828 176.600 0.008 0.000 0.989 173 E CA 1.635 58.040 56.400 0.008 0.000 0.800 173 E CB -0.238 29.465 29.700 0.004 0.000 0.746 173 E HN 0.593 nan 8.360 nan 0.000 0.452 174 L N 0.511 121.744 121.223 0.017 0.000 2.141 174 L HA -0.171 4.170 4.340 0.001 0.000 0.209 174 L C 2.597 179.464 176.870 -0.004 0.000 1.094 174 L CA 0.342 55.193 54.840 0.019 0.000 0.763 174 L CB -0.307 41.771 42.059 0.031 0.000 0.908 174 L HN 0.271 nan 8.230 nan 0.000 0.437 175 L N -0.177 121.029 121.223 -0.029 0.000 2.083 175 L HA -0.214 4.127 4.340 0.001 0.000 0.209 175 L C 2.779 179.587 176.870 -0.103 0.000 1.083 175 L CA 2.151 56.874 54.840 -0.195 0.000 0.752 175 L CB -0.537 41.362 42.059 -0.267 0.000 0.899 175 L HN 0.386 nan 8.230 nan 0.000 0.433 176 S N -1.718 113.955 115.700 -0.044 0.000 2.402 176 S HA -0.218 4.253 4.470 0.001 0.000 0.229 176 S C 1.827 176.438 174.600 0.018 0.000 1.021 176 S CA 1.039 59.234 58.200 -0.008 0.000 0.974 176 S CB -0.575 62.627 63.200 0.002 0.000 0.800 176 S HN 0.670 nan 8.310 nan 0.000 0.484 177 Q N 1.002 120.810 119.800 0.014 0.000 2.079 177 Q HA 0.006 4.346 4.340 0.001 0.000 0.200 177 Q C 2.305 178.333 176.000 0.047 0.000 0.974 177 Q CA 1.535 57.355 55.803 0.028 0.000 0.840 177 Q CB -0.620 28.131 28.738 0.022 0.000 0.898 177 Q HN 0.774 nan 8.270 nan 0.000 0.430 178 L N -1.272 119.975 121.223 0.040 0.000 2.291 178 L HA -0.040 4.300 4.340 0.001 0.000 0.214 178 L C 1.922 178.903 176.870 0.186 0.000 1.120 178 L CA 1.360 56.270 54.840 0.117 0.000 0.799 178 L CB -0.535 41.566 42.059 0.069 0.000 0.925 178 L HN -0.008 nan 8.230 nan 0.000 0.446 179 Q N 0.808 120.688 119.800 0.133 0.000 2.050 179 Q HA -0.198 4.143 4.340 0.001 0.000 0.202 179 Q C 2.214 178.336 176.000 0.204 0.000 0.980 179 Q CA 2.076 58.028 55.803 0.249 0.000 0.840 179 Q CB -0.215 28.649 28.738 0.209 0.000 0.898 179 Q HN 0.590 nan 8.270 nan 0.000 0.424 180 K N 0.374 120.831 120.400 0.094 0.000 2.063 180 K HA -0.163 4.158 4.320 0.001 0.000 0.208 180 K C 1.852 178.427 176.600 -0.041 0.000 1.048 180 K CA 1.414 57.700 56.287 -0.001 0.000 0.928 180 K CB -0.083 32.412 32.500 -0.008 0.000 0.713 180 K HN 0.108 nan 8.250 nan 0.000 0.442 181 N N 0.051 118.769 118.700 0.031 0.000 2.120 181 N HA -0.111 4.630 4.740 0.001 0.000 0.188 181 N C 1.658 177.171 175.510 0.005 0.000 1.024 181 N CA 1.488 54.560 53.050 0.037 0.000 0.852 181 N CB -0.497 38.080 38.487 0.150 0.000 1.003 181 N HN 0.122 nan 8.380 nan 0.000 0.424 182 T N 1.341 115.929 114.554 0.057 0.000 2.788 182 T HA -0.004 4.347 4.350 0.001 0.000 0.268 182 T C 2.021 176.667 174.700 -0.091 0.000 1.044 182 T CA 0.622 62.726 62.100 0.007 0.000 1.139 182 T CB -0.183 68.773 68.868 0.147 0.000 0.867 182 T HN 0.150 nan 8.240 nan 0.000 0.454 183 L N 0.675 121.792 121.223 -0.175 0.000 2.046 183 L HA -0.137 4.204 4.340 0.001 0.000 0.208 183 L C 2.917 179.654 176.870 -0.222 0.000 1.077 183 L CA 1.390 56.045 54.840 -0.309 0.000 0.747 183 L CB -0.593 41.227 42.059 -0.397 0.000 0.896 183 L HN 0.320 nan 8.230 nan 0.000 0.432 184 Q N -0.126 119.517 119.800 -0.261 0.000 2.084 184 Q HA -0.207 4.134 4.340 0.001 0.000 0.202 184 Q C 2.385 178.351 176.000 -0.056 0.000 0.978 184 Q CA 1.322 56.914 55.803 -0.352 0.000 0.844 184 Q CB -0.164 28.127 28.738 -0.746 0.000 0.898 184 Q HN 0.510 nan 8.270 nan 0.000 0.426 185 L N 0.226 121.425 121.223 -0.041 0.000 2.046 185 L HA -0.215 4.126 4.340 0.001 0.000 0.208 185 L C 2.296 179.175 176.870 0.016 0.000 1.077 185 L CA 1.013 55.863 54.840 0.018 0.000 0.747 185 L CB -0.327 41.705 42.059 -0.044 0.000 0.896 185 L HN 0.259 nan 8.230 nan 0.000 0.432 186 I N -0.971 119.576 120.570 -0.038 0.000 2.226 186 I HA -0.223 3.947 4.170 0.001 0.000 0.245 186 I C 1.746 177.862 176.117 -0.002 0.000 1.100 186 I CA 0.748 62.021 61.300 -0.045 0.000 1.374 186 I CB -0.218 37.726 38.000 -0.093 0.000 1.057 186 I HN 0.194 nan 8.210 nan 0.000 0.413 190 E N 0.935 121.140 120.200 0.009 0.000 2.474 190 E HA 0.157 4.508 4.350 0.001 0.000 0.195 190 E C -0.559 176.063 176.600 0.035 0.000 1.039 190 E CA 0.068 56.469 56.400 0.002 0.000 0.881 190 E CB -0.004 29.687 29.700 -0.015 0.000 0.970 190 E HN 0.491 nan 8.360 nan 0.000 0.486 191 K N 1.018 121.454 120.400 0.061 0.000 3.148 191 K HA -0.222 4.099 4.320 0.001 0.000 0.267 191 K C -0.425 176.192 176.600 0.028 0.000 0.996 191 K CA 0.508 56.824 56.287 0.048 0.000 0.737 191 K CB -1.864 30.658 32.500 0.036 0.000 1.308 191 K HN 0.179 nan 8.250 nan 0.000 0.470 192 N N -0.288 118.438 118.700 0.044 0.000 2.791 192 N HA 0.378 5.119 4.740 0.001 0.000 0.265 192 N C -0.086 175.469 175.510 0.075 0.000 1.580 192 N CA 0.198 53.270 53.050 0.036 0.000 0.809 192 N CB 0.780 39.284 38.487 0.029 0.000 1.178 192 N HN 0.327 nan 8.380 nan 0.000 0.499 193 A N 0.914 123.780 122.820 0.077 0.000 2.508 193 A HA 0.161 4.482 4.320 0.001 0.000 0.257 193 A C 1.108 178.787 177.584 0.159 0.000 1.226 193 A CA -0.157 51.987 52.037 0.178 0.000 0.947 193 A CB 0.247 19.328 19.000 0.134 0.000 1.079 193 A HN 0.467 nan 8.150 nan 0.000 0.531 194 D N 1.058 121.503 120.400 0.076 0.000 2.117 194 D HA -0.105 4.536 4.640 0.001 0.000 0.197 194 D C -0.013 176.388 176.300 0.168 0.000 0.987 194 D CA 0.942 54.993 54.000 0.085 0.000 0.829 194 D CB -0.133 40.705 40.800 0.064 0.000 0.961 194 D HN 0.254 nan 8.370 nan 0.000 0.460 195 N N 0.960 119.753 118.700 0.156 0.000 2.739 195 N HA -0.040 4.701 4.740 0.001 0.000 0.266 195 N C 0.484 176.107 175.510 0.188 0.000 1.168 195 N CA -0.061 53.072 53.050 0.138 0.000 1.055 195 N CB 0.185 38.717 38.487 0.075 0.000 1.393 195 N HN 0.403 nan 8.380 nan 0.000 0.514 196 W N 2.689 123.988 121.300 -0.002 0.000 2.846 196 W HA 0.108 4.768 4.660 0.001 0.000 0.273 196 W C 0.993 177.508 176.519 -0.006 0.000 1.081 196 W CA 0.244 57.584 57.345 -0.007 0.000 1.692 196 W CB 0.112 29.568 29.460 -0.007 0.000 1.106 196 W HN 0.277 nan 8.180 nan 0.000 0.577 197 L N 1.043 122.318 121.223 0.087 0.000 2.109 197 L HA -0.116 4.225 4.340 0.001 0.000 0.207 197 L C 0.959 177.793 176.870 -0.060 0.000 1.086 197 L CA 1.155 55.975 54.840 -0.033 0.000 0.760 197 L CB -0.852 41.230 42.059 0.038 0.000 0.910 197 L HN 0.064 nan 8.230 nan 0.000 0.437 201 K N 2.797 123.186 120.400 -0.019 0.000 2.447 201 K HA 0.251 4.572 4.320 0.001 0.000 0.281 201 K C 0.060 176.662 176.600 0.003 0.000 1.031 201 K CA 0.718 57.003 56.287 -0.004 0.000 1.019 201 K CB -0.093 32.407 32.500 -0.001 0.000 0.918 201 K HN 0.230 nan 8.250 nan 0.000 0.476 202 N N 2.284 120.988 118.700 0.007 0.000 2.708 202 N HA -0.254 4.487 4.740 0.001 0.000 0.251 202 N C 0.538 176.061 175.510 0.022 0.000 1.123 202 N CA 0.955 54.011 53.050 0.010 0.000 0.739 202 N CB -1.232 37.259 38.487 0.007 0.000 1.113 202 N HN 0.586 nan 8.380 nan 0.000 0.561 203 L N 1.204 122.451 121.223 0.040 0.000 2.081 203 L HA -0.175 4.165 4.340 0.001 0.000 0.212 203 L C 1.921 178.864 176.870 0.123 0.000 1.080 203 L CA 2.069 56.954 54.840 0.075 0.000 0.754 203 L CB -0.223 41.880 42.059 0.074 0.000 0.893 203 L HN 0.126 nan 8.230 nan 0.000 0.433 204 E N -0.390 119.859 120.200 0.081 0.000 2.265 204 E HA -0.193 4.157 4.350 0.001 0.000 0.196 204 E C 1.810 178.345 176.600 -0.108 0.000 0.996 204 E CA 1.176 57.507 56.400 -0.115 0.000 0.832 204 E CB -0.074 29.546 29.700 -0.134 0.000 0.756 204 E HN 0.504 nan 8.360 nan 0.000 0.491 205 K N -0.460 119.917 120.400 -0.039 0.000 2.360 205 K HA 0.176 4.497 4.320 0.001 0.000 0.196 205 K C 1.132 177.725 176.600 -0.012 0.000 1.049 205 K CA 0.204 56.472 56.287 -0.031 0.000 1.049 205 K CB 0.666 33.155 32.500 -0.018 0.000 0.881 205 K HN 0.003 nan 8.250 nan 0.000 0.542 206 E N 0.566 120.769 120.200 0.004 0.000 2.465 206 E HA 0.150 4.501 4.350 0.001 0.000 0.209 206 E C 0.195 176.806 176.600 0.017 0.000 0.951 206 E CA 0.026 56.434 56.400 0.013 0.000 0.997 206 E CB 0.630 30.341 29.700 0.019 0.000 1.025 206 E HN 0.258 nan 8.360 nan 0.000 0.500 207 I N -1.579 119.009 120.570 0.031 0.000 2.785 207 I HA 0.432 4.603 4.170 0.001 0.000 0.302 207 I C 0.174 176.317 176.117 0.044 0.000 1.069 207 I CA -1.319 60.004 61.300 0.038 0.000 1.045 207 I CB 1.877 39.903 38.000 0.044 0.000 1.236 207 I HN -0.220 nan 8.210 nan 0.000 0.429 208 S N 3.712 119.432 115.700 0.032 0.000 2.563 208 S HA 0.012 4.482 4.470 0.001 0.000 0.284 208 S C 0.936 175.575 174.600 0.065 0.000 1.331 208 S CA -0.491 57.726 58.200 0.029 0.000 1.047 208 S CB 1.029 64.237 63.200 0.014 0.000 0.859 208 S HN 0.803 nan 8.310 nan 0.000 0.514 209 L N 1.869 123.117 121.223 0.041 0.000 2.081 209 L HA -0.122 4.219 4.340 0.001 0.000 0.212 209 L C 2.525 179.459 176.870 0.107 0.000 1.080 209 L CA 2.424 57.300 54.840 0.060 0.000 0.754 209 L CB -1.222 40.847 42.059 0.016 0.000 0.893 209 L HN 1.041 nan 8.230 nan 0.000 0.433 210 E N -0.846 119.395 120.200 0.069 0.000 2.038 210 E HA -0.268 4.082 4.350 0.001 0.000 0.195 210 E C 1.787 178.433 176.600 0.077 0.000 1.000 210 E CA 1.589 58.025 56.400 0.061 0.000 0.803 210 E CB -0.105 29.613 29.700 0.030 0.000 0.750 210 E HN 0.568 nan 8.360 nan 0.000 0.448 211 N N -0.501 118.242 118.700 0.072 0.000 2.331 211 N HA -0.137 4.603 4.740 0.001 0.000 0.180 211 N C 1.540 177.124 175.510 0.124 0.000 1.019 211 N CA 0.733 53.824 53.050 0.068 0.000 0.881 211 N CB -0.344 38.154 38.487 0.019 0.000 0.972 211 N HN 0.309 nan 8.380 nan 0.000 0.435 212 Y N 2.017 122.347 120.300 0.051 0.000 2.145 212 Y HA -0.140 4.411 4.550 0.001 0.000 0.286 212 Y C 2.095 178.076 175.900 0.135 0.000 1.145 212 Y CA 1.671 59.828 58.100 0.095 0.000 1.148 212 Y CB 0.068 38.560 38.460 0.053 0.000 0.981 212 Y HN -0.081 nan 8.280 nan 0.000 0.507 213 K N 0.067 120.630 120.400 0.273 0.000 2.057 213 K HA -0.158 4.162 4.320 0.001 0.000 0.206 213 K C 2.052 178.695 176.600 0.073 0.000 1.050 213 K CA 1.696 58.083 56.287 0.167 0.000 0.935 213 K CB -0.120 32.461 32.500 0.135 0.000 0.715 213 K HN 0.235 nan 8.250 nan 0.000 0.439 214 K N 0.024 120.468 120.400 0.074 0.000 2.097 214 K HA -0.152 4.169 4.320 0.001 0.000 0.206 214 K C 1.977 178.598 176.600 0.035 0.000 1.049 214 K CA 1.341 57.655 56.287 0.046 0.000 0.933 214 K CB -0.198 32.331 32.500 0.048 0.000 0.717 214 K HN 0.075 nan 8.250 nan 0.000 0.442 215 F N 1.715 121.600 119.950 -0.108 0.000 2.146 215 F HA -0.146 4.381 4.527 0.001 0.000 0.298 215 F C 2.145 177.841 175.800 -0.173 0.000 1.096 215 F CA 1.233 59.137 58.000 -0.160 0.000 1.275 215 F CB -0.430 38.423 39.000 -0.245 0.000 1.008 215 F HN -0.036 nan 8.300 nan 0.000 0.480 216 A N 0.246 122.904 122.820 -0.270 0.000 1.986 216 A HA -0.254 4.067 4.320 0.001 0.000 0.220 216 A C 2.197 179.634 177.584 -0.246 0.000 1.171 216 A CA 1.910 53.771 52.037 -0.293 0.000 0.640 216 A CB -0.787 18.156 19.000 -0.095 0.000 0.811 216 A HN 0.490 nan 8.150 nan 0.000 0.451 217 K N -0.530 119.773 120.400 -0.160 0.000 2.439 217 K HA -0.059 4.262 4.320 0.001 0.000 0.197 217 K C 1.466 177.984 176.600 -0.136 0.000 1.041 217 K CA 1.310 57.534 56.287 -0.105 0.000 0.970 217 K CB -0.164 32.313 32.500 -0.039 0.000 0.773 217 K HN 0.714 nan 8.250 nan 0.000 0.479 218 T N -1.713 112.688 114.554 -0.255 0.000 3.163 218 T HA 0.015 4.365 4.350 0.001 0.000 0.252 218 T C 0.612 175.123 174.700 -0.315 0.000 1.056 218 T CA -0.356 61.594 62.100 -0.250 0.000 0.947 218 T CB -0.186 68.535 68.868 -0.244 0.000 1.016 218 T HN 0.067 nan 8.240 nan 0.000 0.554 219 T N -0.446 113.921 114.554 -0.313 0.000 2.943 219 T HA 0.818 5.169 4.350 0.001 0.000 0.284 219 T C -0.446 174.169 174.700 -0.142 0.000 1.015 219 T CA -0.602 61.345 62.100 -0.254 0.000 1.042 219 T CB 1.801 70.502 68.868 -0.279 0.000 1.055 219 T HN 0.579 nan 8.240 nan 0.000 0.500 220 A N 1.749 124.507 122.820 -0.104 0.000 2.589 220 A HA 0.726 5.047 4.320 0.001 0.000 0.296 220 A C -0.360 177.199 177.584 -0.042 0.000 1.062 220 A CA -1.180 50.823 52.037 -0.057 0.000 0.686 220 A CB 1.380 20.359 19.000 -0.035 0.000 1.282 220 A HN 0.895 nan 8.150 nan 0.000 0.404 221 R N -0.169 120.313 120.500 -0.030 0.000 2.541 221 R HA 0.460 4.800 4.340 0.001 0.000 0.263 221 R C -0.339 175.949 176.300 -0.020 0.000 1.112 221 R CA -0.867 55.219 56.100 -0.023 0.000 1.170 221 R CB 0.471 30.758 30.300 -0.022 0.000 1.167 221 R HN 0.531 nan 8.270 nan 0.000 0.582 222 L N 2.074 123.288 121.223 -0.016 0.000 2.505 222 L HA 0.120 4.461 4.340 0.001 0.000 0.279 222 L C -1.034 175.804 176.870 -0.053 0.000 1.211 222 L CA 0.952 55.784 54.840 -0.012 0.000 1.059 222 L CB -1.073 40.989 42.059 0.005 0.000 1.340 222 L HN 0.574 nan 8.230 nan 0.000 0.447 223 D N 1.162 121.512 120.400 -0.082 0.000 2.878 223 D HA 0.115 4.755 4.640 0.001 0.000 0.211 223 D C 0.583 176.790 176.300 -0.155 0.000 1.271 223 D CA -0.498 53.416 54.000 -0.144 0.000 0.845 223 D CB 1.171 41.922 40.800 -0.082 0.000 1.679 223 D HN 0.311 nan 8.370 nan 0.000 0.536 224 K N 1.964 122.185 120.400 -0.299 0.000 2.044 224 K HA -0.153 4.168 4.320 0.001 0.000 0.210 224 K C 1.290 177.964 176.600 0.124 0.000 1.049 224 K CA 1.932 58.116 56.287 -0.171 0.000 0.927 224 K CB -0.070 32.268 32.500 -0.269 0.000 0.713 224 K HN 0.362 nan 8.250 nan 0.000 0.443 225 V N 1.695 121.646 119.914 0.062 0.000 2.307 225 V HA -0.210 3.910 4.120 0.001 0.000 0.245 225 V C 2.115 178.279 176.094 0.116 0.000 1.045 225 V CA 2.019 64.381 62.300 0.104 0.000 1.024 225 V CB -0.473 31.366 31.823 0.027 0.000 0.651 225 V HN 0.404 nan 8.190 nan 0.000 0.449 226 E N 0.011 120.243 120.200 0.053 0.000 2.110 226 E HA -0.192 4.158 4.350 0.001 0.000 0.193 226 E C 2.240 178.880 176.600 0.067 0.000 0.988 226 E CA 1.225 57.650 56.400 0.042 0.000 0.804 226 E CB -0.206 29.496 29.700 0.004 0.000 0.745 226 E HN 0.503 nan 8.360 nan 0.000 0.458 227 L N -0.117 121.147 121.223 0.067 0.000 1.994 227 L HA -0.180 4.160 4.340 0.001 0.000 0.208 227 L C 2.341 179.293 176.870 0.137 0.000 1.071 227 L CA 1.129 56.020 54.840 0.085 0.000 0.745 227 L CB -0.431 41.641 42.059 0.022 0.000 0.892 227 L HN 0.077 nan 8.230 nan 0.000 0.431 228 F N 0.394 120.400 119.950 0.093 0.000 2.126 228 F HA -0.265 4.263 4.527 0.001 0.000 0.299 228 F C 2.633 178.513 175.800 0.133 0.000 1.096 228 F CA 1.716 59.769 58.000 0.087 0.000 1.255 228 F CB -0.288 38.729 39.000 0.028 0.000 0.997 228 F HN 0.071 nan 8.300 nan 0.000 0.479 229 E N 0.147 120.510 120.200 0.271 0.000 2.051 229 E HA -0.149 4.202 4.350 0.001 0.000 0.192 229 E C 2.245 178.935 176.600 0.150 0.000 0.991 229 E CA 1.296 57.803 56.400 0.179 0.000 0.799 229 E CB -0.484 29.282 29.700 0.109 0.000 0.748 229 E HN 0.250 nan 8.360 nan 0.000 0.449 230 A N -0.522 122.363 122.820 0.108 0.000 1.877 230 A HA -0.199 4.122 4.320 0.001 0.000 0.216 230 A C 2.118 179.734 177.584 0.053 0.000 1.186 230 A CA 1.619 53.669 52.037 0.022 0.000 0.620 230 A CB -1.061 17.901 19.000 -0.063 0.000 0.822 230 A HN 0.414 nan 8.150 nan 0.000 0.443 231 Y N -0.008 120.343 120.300 0.084 0.000 2.181 231 Y HA -0.213 4.337 4.550 0.001 0.000 0.288 231 Y C 2.510 178.710 175.900 0.501 0.000 1.146 231 Y CA 2.116 60.331 58.100 0.193 0.000 1.164 231 Y CB -0.092 38.286 38.460 -0.136 0.000 0.982 231 Y HN 0.314 nan 8.280 nan 0.000 0.515 232 K N 0.154 120.852 120.400 0.496 0.000 2.057 232 K HA -0.191 4.130 4.320 0.001 0.000 0.207 232 K C 1.637 178.400 176.600 0.272 0.000 1.049 232 K CA 1.609 58.140 56.287 0.408 0.000 0.931 232 K CB -0.138 32.539 32.500 0.296 0.000 0.714 232 K HN 0.266 nan 8.250 nan 0.000 0.440 233 N N 0.701 119.519 118.700 0.198 0.000 2.244 233 N HA -0.127 4.614 4.740 0.001 0.000 0.183 233 N C 1.854 177.433 175.510 0.115 0.000 1.016 233 N CA 1.573 54.693 53.050 0.116 0.000 0.866 233 N CB -0.183 38.340 38.487 0.060 0.000 0.980 233 N HN 0.354 nan 8.380 nan 0.000 0.430 234 S N 0.331 116.140 115.700 0.181 0.000 2.406 234 S HA -0.027 4.444 4.470 0.001 0.000 0.228 234 S C 1.947 176.692 174.600 0.243 0.000 1.020 234 S CA 0.306 58.634 58.200 0.214 0.000 0.965 234 S CB -0.384 62.982 63.200 0.276 0.000 0.798 234 S HN 0.173 nan 8.310 nan 0.000 0.488 235 L N 1.461 122.847 121.223 0.273 0.000 2.072 235 L HA 0.254 4.595 4.340 0.001 0.000 0.205 235 L C 2.249 179.098 176.870 -0.036 0.000 1.079 235 L CA 1.413 56.268 54.840 0.024 0.000 0.752 235 L CB -0.732 41.156 42.059 -0.285 0.000 0.906 235 L HN 0.337 nan 8.230 nan 0.000 0.436 236 L N -1.182 120.057 121.223 0.026 0.000 2.083 236 L HA -0.215 4.126 4.340 0.001 0.000 0.209 236 L C 2.482 179.347 176.870 -0.009 0.000 1.083 236 L CA 1.001 55.851 54.840 0.016 0.000 0.752 236 L CB -0.688 41.399 42.059 0.046 0.000 0.899 236 L HN 0.365 nan 8.230 nan 0.000 0.433 237 L N -0.357 120.856 121.223 -0.016 0.000 2.017 237 L HA -0.051 4.290 4.340 0.001 0.000 0.208 237 L C 1.449 178.252 176.870 -0.112 0.000 1.073 237 L CA 1.368 56.184 54.840 -0.041 0.000 0.745 237 L CB -0.245 41.803 42.059 -0.017 0.000 0.894 237 L HN -0.175 nan 8.230 nan 0.000 0.432 241 L N 1.352 122.566 121.223 -0.015 0.000 2.083 241 L HA -0.097 4.243 4.340 0.001 0.000 0.209 241 L C 2.489 179.395 176.870 0.059 0.000 1.083 241 L CA 1.291 56.133 54.840 0.002 0.000 0.752 241 L CB -0.259 41.767 42.059 -0.055 0.000 0.899 241 L HN 0.090 nan 8.230 nan 0.000 0.433 242 Q N 0.416 120.232 119.800 0.026 0.000 2.084 242 Q HA -0.200 4.140 4.340 0.001 0.000 0.202 242 Q C 2.400 178.447 176.000 0.079 0.000 0.978 242 Q CA 2.206 58.041 55.803 0.053 0.000 0.844 242 Q CB -0.058 28.699 28.738 0.032 0.000 0.898 242 Q HN 0.599 nan 8.270 nan 0.000 0.426 243 S N -1.222 114.522 115.700 0.073 0.000 2.423 243 S HA -0.174 4.297 4.470 0.001 0.000 0.231 243 S C 1.752 176.387 174.600 0.060 0.000 1.014 243 S CA 1.322 59.550 58.200 0.047 0.000 0.965 243 S CB -0.448 62.763 63.200 0.019 0.000 0.785 243 S HN 0.531 nan 8.310 nan 0.000 0.495 244 H N 1.405 120.479 119.070 0.006 0.000 2.317 244 H HA 0.274 4.831 4.556 0.001 0.000 0.304 244 H C 1.828 177.167 175.328 0.018 0.000 1.067 244 H CA 1.755 57.806 56.048 0.006 0.000 1.352 244 H CB -0.306 29.463 29.762 0.011 0.000 1.398 244 H HN 0.318 nan 8.280 nan 0.000 0.510 245 L N -0.275 121.057 121.223 0.182 0.000 2.275 245 L HA -0.080 4.261 4.340 0.001 0.000 0.215 245 L C 2.160 179.109 176.870 0.131 0.000 1.119 245 L CA 0.446 55.405 54.840 0.198 0.000 0.790 245 L CB -0.183 42.047 42.059 0.284 0.000 0.919 245 L HN 0.332 nan 8.230 nan 0.000 0.443 246 I N 0.266 120.877 120.570 0.069 0.000 2.493 246 I HA -0.231 3.939 4.170 0.001 0.000 0.254 246 I C 2.224 178.322 176.117 -0.030 0.000 1.160 246 I CA 1.445 62.770 61.300 0.041 0.000 1.445 246 I CB -0.106 37.914 38.000 0.033 0.000 1.086 246 I HN 0.220 nan 8.210 nan 0.000 0.433 247 E N -0.029 120.114 120.200 -0.094 0.000 2.204 247 E HA -0.248 4.102 4.350 0.001 0.000 0.195 247 E C 1.710 178.191 176.600 -0.198 0.000 0.990 247 E CA 1.385 57.696 56.400 -0.149 0.000 0.821 247 E CB -0.083 29.491 29.700 -0.209 0.000 0.750 247 E HN 0.732 nan 8.360 nan 0.000 0.477 248 Q N -1.094 118.532 119.800 -0.290 0.000 2.245 248 Q HA 0.120 4.461 4.340 0.001 0.000 0.236 248 Q C -0.361 175.242 176.000 -0.663 0.000 0.842 248 Q CA 0.038 55.528 55.803 -0.522 0.000 0.945 248 Q CB 0.529 28.836 28.738 -0.719 0.000 1.122 248 Q HN 0.144 nan 8.270 nan 0.000 0.506 249 Y N 0.670 120.965 120.300 -0.009 0.000 2.553 249 Y HA 0.404 4.955 4.550 0.001 0.000 0.347 249 Y C -0.499 175.404 175.900 0.006 0.000 1.019 249 Y CA -1.680 56.422 58.100 0.003 0.000 1.032 249 Y CB 1.086 39.556 38.460 0.018 0.000 1.284 249 Y HN -0.076 nan 8.280 nan 0.000 0.466 250 N N 2.853 121.660 118.700 0.178 0.000 2.401 250 N HA 0.298 5.039 4.740 0.001 0.000 0.255 250 N C -1.193 174.379 175.510 0.103 0.000 1.110 250 N CA 0.005 53.118 53.050 0.105 0.000 0.949 250 N CB 0.500 39.032 38.487 0.074 0.000 1.110 250 N HN 0.522 nan 8.380 nan 0.000 0.490 251 L N 1.685 122.961 121.223 0.088 0.000 2.307 251 L HA 0.335 4.676 4.340 0.001 0.000 0.284 251 L C 1.659 178.561 176.870 0.054 0.000 1.023 251 L CA -0.586 54.299 54.840 0.076 0.000 0.810 251 L CB 1.181 43.290 42.059 0.084 0.000 1.231 251 L HN 0.481 nan 8.230 nan 0.000 0.423 252 K N 2.693 123.121 120.400 0.047 0.000 2.296 252 K HA 0.124 4.445 4.320 0.001 0.000 0.200 252 K C 0.555 177.174 176.600 0.032 0.000 1.048 252 K CA 0.739 57.048 56.287 0.037 0.000 0.966 252 K CB -0.126 32.395 32.500 0.034 0.000 0.754 252 K HN 0.372 nan 8.250 nan 0.000 0.466 253 V N 3.089 123.024 119.914 0.035 0.000 2.385 253 V HA 0.295 4.415 4.120 0.001 0.000 0.269 253 V C 0.544 176.661 176.094 0.038 0.000 1.043 253 V CA -0.199 62.119 62.300 0.030 0.000 0.906 253 V CB 0.703 32.546 31.823 0.033 0.000 0.995 253 V HN 0.655 nan 8.190 nan 0.000 0.467 254 T N 0.410 114.984 114.554 0.034 0.000 2.937 254 T HA 0.327 4.678 4.350 0.001 0.000 0.283 254 T C 1.058 175.794 174.700 0.059 0.000 1.012 254 T CA -0.269 61.864 62.100 0.054 0.000 0.997 254 T CB 1.214 70.113 68.868 0.052 0.000 1.136 254 T HN 0.624 nan 8.240 nan 0.000 0.551 255 H N 0.047 119.117 119.070 -0.000 0.000 2.387 255 H HA -0.051 4.506 4.556 0.001 0.000 0.299 255 H C 1.398 176.722 175.328 -0.007 0.000 1.090 255 H CA 2.237 58.281 56.048 -0.006 0.000 1.332 255 H CB -0.275 29.485 29.762 -0.003 0.000 1.386 255 H HN 0.650 nan 8.280 nan 0.000 0.516 256 D N -0.142 120.261 120.400 0.005 0.000 2.178 256 D HA -0.109 4.531 4.640 0.001 0.000 0.202 256 D C 2.249 178.507 176.300 -0.071 0.000 0.974 256 D CA 1.125 55.103 54.000 -0.038 0.000 0.841 256 D CB -0.035 40.779 40.800 0.024 0.000 0.953 256 D HN 0.514 nan 8.370 nan 0.000 0.478 257 I N 0.337 120.874 120.570 -0.055 0.000 2.233 257 I HA -0.179 3.992 4.170 0.001 0.000 0.243 257 I C 2.350 178.410 176.117 -0.095 0.000 1.093 257 I CA 0.530 61.798 61.300 -0.054 0.000 1.380 257 I CB -0.135 37.850 38.000 -0.026 0.000 1.067 257 I HN -0.055 nan 8.210 nan 0.000 0.413 258 L N 1.023 122.168 121.223 -0.129 0.000 2.079 258 L HA -0.226 4.114 4.340 0.001 0.000 0.210 258 L C 3.141 179.871 176.870 -0.232 0.000 1.081 258 L CA 1.841 56.571 54.840 -0.183 0.000 0.752 258 L CB -1.209 40.747 42.059 -0.171 0.000 0.896 258 L HN 0.363 nan 8.230 nan 0.000 0.433 259 E N 0.674 120.702 120.200 -0.286 0.000 2.110 259 E HA -0.229 4.122 4.350 0.001 0.000 0.193 259 E C 2.215 178.757 176.600 -0.097 0.000 0.988 259 E CA 1.320 57.584 56.400 -0.227 0.000 0.804 259 E CB -0.551 28.996 29.700 -0.254 0.000 0.745 259 E HN 0.484 nan 8.360 nan 0.000 0.458 260 R N -0.508 119.947 120.500 -0.074 0.000 2.075 260 R HA 0.066 4.406 4.340 0.001 0.000 0.232 260 R C 2.651 178.968 176.300 0.028 0.000 1.126 260 R CA 1.289 57.381 56.100 -0.014 0.000 0.963 260 R CB -0.436 29.852 30.300 -0.022 0.000 0.858 260 R HN 0.408 nan 8.270 nan 0.000 0.435 261 L N 0.516 121.718 121.223 -0.034 0.000 2.046 261 L HA -0.198 4.142 4.340 0.001 0.000 0.208 261 L C 2.466 179.365 176.870 0.048 0.000 1.077 261 L CA 0.698 55.529 54.840 -0.015 0.000 0.747 261 L CB -0.489 41.386 42.059 -0.308 0.000 0.896 261 L HN 0.175 nan 8.230 nan 0.000 0.432 262 L N 0.482 121.671 121.223 -0.056 0.000 1.989 262 L HA -0.214 4.127 4.340 0.001 0.000 0.211 262 L C 2.255 179.207 176.870 0.137 0.000 1.071 262 L CA 1.853 56.710 54.840 0.029 0.000 0.749 262 L CB -0.855 41.187 42.059 -0.028 0.000 0.890 262 L HN 0.268 nan 8.230 nan 0.000 0.431 263 N N -1.472 117.295 118.700 0.112 0.000 2.364 263 N HA -0.239 4.502 4.740 0.001 0.000 0.183 263 N C 1.771 177.393 175.510 0.187 0.000 1.022 263 N CA 1.220 54.343 53.050 0.122 0.000 0.883 263 N CB -0.410 38.130 38.487 0.089 0.000 0.965 263 N HN 0.499 nan 8.380 nan 0.000 0.438 264 Y N 1.866 122.239 120.300 0.123 0.000 2.293 264 Y HA 0.008 4.558 4.550 0.001 0.000 0.291 264 Y C 2.043 178.047 175.900 0.173 0.000 1.137 264 Y CA 0.759 58.947 58.100 0.147 0.000 1.202 264 Y CB -0.276 38.295 38.460 0.186 0.000 0.990 264 Y HN -0.046 nan 8.280 nan 0.000 0.537 265 I N -0.931 119.765 120.570 0.211 0.000 2.264 265 I HA -0.347 3.824 4.170 0.001 0.000 0.248 265 I C 2.283 178.405 176.117 0.009 0.000 1.111 265 I CA 1.625 63.015 61.300 0.150 0.000 1.382 265 I CB -0.604 37.586 38.000 0.317 0.000 1.060 265 I HN 0.080 nan 8.210 nan 0.000 0.418 266 S N 0.020 115.719 115.700 -0.001 0.000 2.387 266 S HA -0.045 4.425 4.470 0.001 0.000 0.226 266 S C 1.360 175.906 174.600 -0.091 0.000 1.026 266 S CA 1.051 59.224 58.200 -0.045 0.000 0.972 266 S CB -0.677 62.516 63.200 -0.011 0.000 0.814 266 S HN 0.632 nan 8.310 nan 0.000 0.477 267 E N 0.000 120.130 120.200 -0.116 0.000 2.725 267 E HA 0.000 4.351 4.350 0.001 0.000 0.291 267 E CA 0.000 56.325 56.400 -0.126 0.000 0.976 267 E CB 0.000 29.657 29.700 -0.072 0.000 0.812 267 E HN 0.000 nan 8.360 nan 0.000 0.440