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 3djc_1_A DATA FIRST_RESID 1 DATA SEQUENCE LILCIDVGNS HIYGGVFDGD EIKLRFRHTS KVSTSDELGI FLKSVLRENN DATA SEQUENCE CSPETIRKIA ICSVVPQVDY SLRSACVKYF SIDPFLLQAG VKTGLNIKYR DATA SEQUENCE NPVEVGADRI ANAIAATHSF PNQNIIVIDF GTATTFCAIS HKKAYLGGAI DATA SEQUENCE LPGLRLSADA LSKNTAKLPS VEIIKTESVV GRSTIESIQS GVYYGVLGAC DATA SEQUENCE KELIQRIHHE AFNGDQILIL ATGGFASLFD KQGLYDHLVP DLVLQGIRLA DATA SEQUENCE AMMNT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.891 176.870 0.035 0.000 1.165 1 L CA 0.000 54.864 54.840 0.040 0.000 0.813 1 L CB 0.000 42.084 42.059 0.042 0.000 0.961 2 I N 3.834 124.437 120.570 0.054 0.000 2.359 2 I HA 0.468 4.637 4.170 -0.001 0.000 0.294 2 I C -1.124 175.047 176.117 0.089 0.000 0.987 2 I CA -0.730 60.594 61.300 0.041 0.000 1.225 2 I CB 1.786 39.780 38.000 -0.011 0.000 1.366 2 I HN 0.636 nan 8.210 nan 0.000 0.466 3 L N 8.766 130.010 121.223 0.035 0.000 2.280 3 L HA 0.465 4.805 4.340 -0.001 0.000 0.287 3 L C -0.927 175.969 176.870 0.045 0.000 1.023 3 L CA 0.020 54.885 54.840 0.041 0.000 0.819 3 L CB 0.909 42.935 42.059 -0.055 0.000 1.212 3 L HN 0.595 nan 8.230 nan 0.000 0.420 4 C N 5.637 124.982 119.300 0.075 0.000 2.355 4 C HA 0.664 5.123 4.460 -0.001 0.000 0.332 4 C C 0.055 175.014 174.990 -0.051 0.000 1.255 4 C CA -0.823 58.217 59.018 0.037 0.000 1.792 4 C CB 0.526 28.331 27.740 0.108 0.000 2.300 4 C HN 0.718 nan 8.230 nan 0.000 0.515 5 I N 2.374 122.921 120.570 -0.039 0.000 2.499 5 I HA 0.273 4.442 4.170 -0.001 0.000 0.288 5 I C -1.061 175.040 176.117 -0.027 0.000 1.048 5 I CA 0.006 61.275 61.300 -0.051 0.000 1.062 5 I CB 1.722 39.733 38.000 0.019 0.000 1.238 5 I HN 0.567 nan 8.210 nan 0.000 0.426 6 D N 6.259 126.649 120.400 -0.017 0.000 2.441 6 D HA 0.300 4.939 4.640 -0.001 0.000 0.231 6 D C -0.757 175.593 176.300 0.082 0.000 1.073 6 D CA -0.301 53.723 54.000 0.040 0.000 0.850 6 D CB 1.578 42.428 40.800 0.083 0.000 1.062 6 D HN 0.120 nan 8.370 nan 0.000 0.524 7 V N 4.760 124.710 119.914 0.060 0.000 2.313 7 V HA 0.478 4.597 4.120 -0.001 0.000 0.252 7 V C 1.401 177.537 176.094 0.070 0.000 1.112 7 V CA -0.252 62.093 62.300 0.074 0.000 0.984 7 V CB 0.289 32.143 31.823 0.051 0.000 1.157 7 V HN 0.606 nan 8.190 nan 0.000 0.493 8 G N 3.311 112.169 108.800 0.096 0.000 2.563 8 G HA2 0.167 4.127 3.960 -0.001 0.000 0.283 8 G HA3 0.167 4.127 3.960 -0.001 0.000 0.283 8 G C 0.585 175.526 174.900 0.069 0.000 1.309 8 G CA -0.438 44.712 45.100 0.084 0.000 1.022 8 G HN 0.585 nan 8.290 nan 0.000 0.501 9 N N -1.081 117.655 118.700 0.060 0.000 2.290 9 N HA -0.047 4.693 4.740 -0.001 0.000 0.179 9 N C 2.548 178.073 175.510 0.025 0.000 1.016 9 N CA 1.305 54.379 53.050 0.040 0.000 0.871 9 N CB 0.209 38.719 38.487 0.038 0.000 0.987 9 N HN 0.453 nan 8.380 nan 0.000 0.431 10 S N -0.450 115.281 115.700 0.052 0.000 2.336 10 S HA 0.012 4.481 4.470 -0.001 0.000 0.216 10 S C 0.475 174.997 174.600 -0.130 0.000 1.032 10 S CA 0.524 58.727 58.200 0.005 0.000 0.973 10 S CB -0.250 63.050 63.200 0.168 0.000 0.888 10 S HN 0.192 nan 8.310 nan 0.000 0.455 11 H N -0.052 119.031 119.070 0.023 0.000 2.637 11 H HA 0.483 5.039 4.556 -0.001 0.000 0.363 11 H C -0.946 174.436 175.328 0.091 0.000 1.131 11 H CA -0.859 55.214 56.048 0.042 0.000 1.183 11 H CB 1.607 31.384 29.762 0.026 0.000 1.637 11 H HN 0.220 nan 8.280 nan 0.000 0.531 12 I N 3.356 124.066 120.570 0.232 0.000 2.379 12 I HA -0.049 4.120 4.170 -0.001 0.000 0.290 12 I C -0.623 175.682 176.117 0.314 0.000 1.063 12 I CA 0.101 61.543 61.300 0.238 0.000 1.351 12 I CB 0.015 38.154 38.000 0.232 0.000 1.410 12 I HN 0.372 nan 8.210 nan 0.000 0.505 13 Y N 6.310 126.643 120.300 0.055 0.000 2.376 13 Y HA 0.748 5.297 4.550 -0.001 0.000 0.340 13 Y C -0.055 175.706 175.900 -0.232 0.000 0.965 13 Y CA -1.010 57.049 58.100 -0.068 0.000 1.078 13 Y CB 1.768 40.193 38.460 -0.059 0.000 1.193 13 Y HN 0.514 nan 8.280 nan 0.000 0.452 14 G N 1.701 109.861 108.800 -1.067 0.000 2.642 14 G HA2 0.664 4.623 3.960 -0.001 0.000 0.293 14 G HA3 0.664 4.623 3.960 -0.001 0.000 0.293 14 G C -1.308 172.735 174.900 -1.428 0.000 1.341 14 G CA -0.689 43.618 45.100 -1.322 0.000 0.916 14 G HN 1.083 nan 8.290 nan 0.000 0.474 15 G N -1.602 106.729 108.800 -0.781 0.000 2.732 15 G HA2 0.602 4.561 3.960 -0.001 0.000 0.296 15 G HA3 0.602 4.561 3.960 -0.001 0.000 0.296 15 G C -1.710 173.074 174.900 -0.192 0.000 1.448 15 G CA -0.402 44.404 45.100 -0.489 0.000 0.911 15 G HN 1.296 nan 8.290 nan 0.000 0.528 16 V N 1.670 121.501 119.914 -0.138 0.000 2.394 16 V HA 0.743 4.863 4.120 -0.001 0.000 0.282 16 V C -1.062 174.944 176.094 -0.147 0.000 1.031 16 V CA -0.888 61.396 62.300 -0.027 0.000 0.881 16 V CB 0.684 32.526 31.823 0.032 0.000 0.982 16 V HN 0.466 nan 8.190 nan 0.000 0.451 17 F N 4.717 124.643 119.950 -0.041 0.000 2.391 17 F HA 0.368 4.894 4.527 -0.001 0.000 0.359 17 F C 0.516 176.301 175.800 -0.026 0.000 1.122 17 F CA -0.644 57.333 58.000 -0.038 0.000 1.120 17 F CB 1.127 40.097 39.000 -0.049 0.000 1.142 17 F HN 0.515 nan 8.300 nan 0.000 0.483 18 D N 3.394 123.852 120.400 0.096 0.000 2.508 18 D HA 0.392 5.032 4.640 -0.001 0.000 0.224 18 D C 0.889 177.237 176.300 0.081 0.000 1.171 18 D CA 1.114 55.154 54.000 0.065 0.000 1.006 18 D CB -0.125 40.689 40.800 0.024 0.000 1.073 18 D HN 0.767 nan 8.370 nan 0.000 0.513 19 G N 4.158 113.012 108.800 0.089 0.000 2.557 19 G HA2 -0.442 3.517 3.960 -0.001 0.000 0.292 19 G HA3 -0.442 3.517 3.960 -0.001 0.000 0.292 19 G C 0.954 175.916 174.900 0.104 0.000 1.162 19 G CA 0.401 45.541 45.100 0.067 0.000 0.964 19 G HN 0.516 nan 8.290 nan 0.000 0.541 20 D N 1.871 122.326 120.400 0.091 0.000 2.213 20 D HA 0.115 4.755 4.640 -0.001 0.000 0.205 20 D C 1.285 177.710 176.300 0.208 0.000 0.961 20 D CA 1.608 55.674 54.000 0.110 0.000 0.853 20 D CB -0.060 40.776 40.800 0.061 0.000 0.967 20 D HN 0.739 nan 8.370 nan 0.000 0.496 21 E N 0.084 120.373 120.200 0.149 0.000 2.222 21 E HA 0.277 4.627 4.350 -0.001 0.000 0.272 21 E C -0.287 176.294 176.600 -0.032 0.000 0.982 21 E CA -0.837 55.611 56.400 0.080 0.000 0.842 21 E CB 1.825 31.541 29.700 0.027 0.000 1.144 21 E HN 0.086 nan 8.360 nan 0.000 0.397 22 I N 2.396 122.833 120.570 -0.221 0.000 2.533 22 I HA -0.006 4.163 4.170 -0.001 0.000 0.284 22 I C 1.503 177.490 176.117 -0.217 0.000 1.109 22 I CA 0.217 61.250 61.300 -0.446 0.000 1.412 22 I CB 0.691 38.368 38.000 -0.538 0.000 1.396 22 I HN 0.650 nan 8.210 nan 0.000 0.543 23 K N 5.617 125.906 120.400 -0.185 0.000 2.276 23 K HA 0.226 4.545 4.320 -0.001 0.000 0.198 23 K C -0.307 176.247 176.600 -0.078 0.000 1.052 23 K CA 0.390 56.621 56.287 -0.092 0.000 0.984 23 K CB 0.539 33.009 32.500 -0.050 0.000 0.836 23 K HN 0.498 nan 8.250 nan 0.000 0.490 24 L N 0.818 121.979 121.223 -0.103 0.000 2.506 24 L HA 0.389 4.728 4.340 -0.001 0.000 0.257 24 L C -2.050 174.771 176.870 -0.080 0.000 0.964 24 L CA -0.656 54.158 54.840 -0.045 0.000 0.836 24 L CB 1.804 43.874 42.059 0.019 0.000 1.384 24 L HN -0.004 nan 8.230 nan 0.000 0.410 25 R N 2.718 123.201 120.500 -0.028 0.000 2.744 25 R HA 0.771 5.110 4.340 -0.001 0.000 0.279 25 R C -1.838 174.527 176.300 0.108 0.000 0.977 25 R CA -0.459 55.587 56.100 -0.090 0.000 0.906 25 R CB 1.700 31.956 30.300 -0.072 0.000 1.197 25 R HN 0.666 nan 8.270 nan 0.000 0.463 26 F N -1.140 118.843 119.950 0.056 0.000 2.626 26 F HA 0.724 5.250 4.527 -0.001 0.000 0.311 26 F C -0.975 175.021 175.800 0.328 0.000 1.088 26 F CA -1.290 56.811 58.000 0.170 0.000 0.949 26 F CB 1.965 41.033 39.000 0.112 0.000 1.322 26 F HN 0.517 nan 8.300 nan 0.000 0.461 27 R N 1.320 122.175 120.500 0.591 0.000 2.686 27 R HA 0.416 4.756 4.340 -0.001 0.000 0.283 27 R C -1.839 174.805 176.300 0.573 0.000 0.978 27 R CA -0.861 55.555 56.100 0.525 0.000 0.897 27 R CB 1.686 32.170 30.300 0.307 0.000 1.192 27 R HN 0.922 nan 8.270 nan 0.000 0.457 28 H N 1.105 120.366 119.070 0.319 0.000 2.806 28 H HA 0.259 4.815 4.556 -0.001 0.000 0.367 28 H C -0.971 174.340 175.328 -0.029 0.000 1.136 28 H CA -0.520 55.515 56.048 -0.022 0.000 1.178 28 H CB 2.236 31.812 29.762 -0.310 0.000 1.718 28 H HN 0.527 nan 8.280 nan 0.000 0.540 29 T N 2.613 116.839 114.554 -0.546 0.000 2.867 29 T HA -0.020 4.330 4.350 -0.001 0.000 0.297 29 T C 0.723 175.316 174.700 -0.179 0.000 0.989 29 T CA 0.060 61.920 62.100 -0.400 0.000 1.159 29 T CB 0.058 68.669 68.868 -0.429 0.000 0.928 29 T HN 0.531 nan 8.240 nan 0.000 0.538 30 S N 3.981 119.625 115.700 -0.093 0.000 4.069 30 S HA 0.193 4.662 4.470 -0.001 0.000 0.192 30 S C 0.510 175.096 174.600 -0.024 0.000 1.441 30 S CA -0.723 57.475 58.200 -0.002 0.000 0.994 30 S CB -0.135 63.075 63.200 0.016 0.000 1.456 30 S HN 0.442 nan 8.310 nan 0.000 0.458 31 K N 0.581 120.961 120.400 -0.033 0.000 2.525 31 K HA 0.251 4.571 4.320 -0.001 0.000 0.262 31 K C 0.084 176.694 176.600 0.017 0.000 1.049 31 K CA -0.510 55.766 56.287 -0.019 0.000 0.961 31 K CB 0.537 33.015 32.500 -0.037 0.000 1.258 31 K HN 0.267 nan 8.250 nan 0.000 0.501 32 V N 2.499 122.423 119.914 0.016 0.000 2.184 32 V HA 0.105 4.224 4.120 -0.001 0.000 0.262 32 V C -0.585 175.532 176.094 0.038 0.000 1.209 32 V CA 0.050 62.367 62.300 0.029 0.000 1.070 32 V CB -0.243 31.592 31.823 0.021 0.000 1.244 32 V HN 0.601 nan 8.190 nan 0.000 0.477 33 S N 3.206 118.937 115.700 0.051 0.000 2.681 33 S HA 0.579 5.048 4.470 -0.001 0.000 0.270 33 S C 0.477 175.110 174.600 0.056 0.000 1.209 33 S CA -0.067 58.165 58.200 0.053 0.000 0.988 33 S CB 1.477 64.716 63.200 0.065 0.000 1.006 33 S HN 0.889 nan 8.310 nan 0.000 0.558 34 T N -1.644 112.943 114.554 0.054 0.000 2.897 34 T HA 0.358 4.707 4.350 -0.001 0.000 0.278 34 T C 1.465 176.206 174.700 0.069 0.000 0.981 34 T CA -0.162 61.981 62.100 0.073 0.000 0.973 34 T CB 1.011 69.924 68.868 0.075 0.000 1.092 34 T HN 0.548 nan 8.240 nan 0.000 0.543 35 S N -0.083 115.676 115.700 0.098 0.000 2.399 35 S HA -0.166 4.304 4.470 -0.001 0.000 0.231 35 S C 1.233 175.914 174.600 0.135 0.000 1.022 35 S CA 1.307 59.575 58.200 0.113 0.000 0.983 35 S CB -0.780 62.498 63.200 0.131 0.000 0.803 35 S HN 0.739 nan 8.310 nan 0.000 0.480 36 D N 1.339 121.823 120.400 0.139 0.000 2.162 36 D HA -0.031 4.608 4.640 -0.001 0.000 0.203 36 D C 2.008 178.283 176.300 -0.042 0.000 0.967 36 D CA 1.141 55.214 54.000 0.122 0.000 0.840 36 D CB -0.194 40.703 40.800 0.162 0.000 0.972 36 D HN 0.637 nan 8.370 nan 0.000 0.482 37 E N 0.660 120.858 120.200 -0.003 0.000 2.072 37 E HA -0.075 4.274 4.350 -0.001 0.000 0.191 37 E C 2.322 178.889 176.600 -0.055 0.000 0.985 37 E CA 0.502 56.895 56.400 -0.012 0.000 0.801 37 E CB 0.045 29.758 29.700 0.021 0.000 0.750 37 E HN 0.227 nan 8.360 nan 0.000 0.452 38 L N -0.081 121.097 121.223 -0.075 0.000 2.313 38 L HA 0.011 4.351 4.340 -0.001 0.000 0.214 38 L C 2.415 179.220 176.870 -0.108 0.000 1.119 38 L CA 0.691 55.470 54.840 -0.101 0.000 0.809 38 L CB -0.284 41.736 42.059 -0.066 0.000 0.933 38 L HN 0.201 nan 8.230 nan 0.000 0.449 39 G N 0.311 108.942 108.800 -0.282 0.000 2.394 39 G HA2 -0.164 3.796 3.960 -0.001 0.000 0.215 39 G HA3 -0.164 3.796 3.960 -0.001 0.000 0.215 39 G C 1.498 175.978 174.900 -0.699 0.000 1.165 39 G CA 0.189 44.864 45.100 -0.707 0.000 0.784 39 G HN 0.082 nan 8.290 nan 0.000 0.535 40 I N 0.435 120.686 120.570 -0.531 0.000 2.226 40 I HA -0.058 4.111 4.170 -0.001 0.000 0.245 40 I C 2.399 178.435 176.117 -0.136 0.000 1.100 40 I CA 0.546 61.683 61.300 -0.271 0.000 1.374 40 I CB -1.201 36.721 38.000 -0.129 0.000 1.057 40 I HN 0.205 nan 8.210 nan 0.000 0.413 41 F N 1.424 121.247 119.950 -0.212 0.000 2.102 41 F HA -0.191 4.335 4.527 -0.001 0.000 0.298 41 F C 2.392 178.056 175.800 -0.227 0.000 1.105 41 F CA 1.609 59.498 58.000 -0.184 0.000 1.239 41 F CB -0.369 38.496 39.000 -0.225 0.000 0.991 41 F HN -0.085 nan 8.300 nan 0.000 0.474 42 L N 0.235 121.316 121.223 -0.236 0.000 2.017 42 L HA -0.239 4.101 4.340 -0.001 0.000 0.208 42 L C 2.512 179.253 176.870 -0.215 0.000 1.073 42 L CA 1.654 56.307 54.840 -0.311 0.000 0.745 42 L CB -0.681 41.372 42.059 -0.009 0.000 0.894 42 L HN 0.099 nan 8.230 nan 0.000 0.432 43 K N -0.852 119.508 120.400 -0.068 0.000 2.057 43 K HA -0.157 4.162 4.320 -0.001 0.000 0.207 43 K C 2.384 178.890 176.600 -0.157 0.000 1.049 43 K CA 1.557 57.809 56.287 -0.057 0.000 0.931 43 K CB -0.235 32.168 32.500 -0.161 0.000 0.714 43 K HN 0.099 nan 8.250 nan 0.000 0.440 44 S N 0.718 116.279 115.700 -0.231 0.000 2.383 44 S HA -0.088 4.382 4.470 -0.001 0.000 0.227 44 S C 1.938 176.355 174.600 -0.305 0.000 1.026 44 S CA 0.788 58.854 58.200 -0.224 0.000 0.981 44 S CB -0.096 62.994 63.200 -0.183 0.000 0.818 44 S HN 0.175 nan 8.310 nan 0.000 0.472 45 V N 1.601 121.188 119.914 -0.546 0.000 2.626 45 V HA -0.049 4.070 4.120 -0.001 0.000 0.252 45 V C 1.940 177.815 176.094 -0.365 0.000 1.067 45 V CA 1.546 63.493 62.300 -0.589 0.000 1.081 45 V CB -0.382 30.780 31.823 -1.102 0.000 0.686 45 V HN 0.501 nan 8.190 nan 0.000 0.468 46 L N -0.580 120.458 121.223 -0.308 0.000 2.007 46 L HA -0.100 4.240 4.340 -0.001 0.000 0.205 46 L C 2.745 179.559 176.870 -0.094 0.000 1.073 46 L CA 1.956 56.710 54.840 -0.144 0.000 0.744 46 L CB -0.732 41.290 42.059 -0.061 0.000 0.898 46 L HN 0.125 nan 8.230 nan 0.000 0.435 47 R N 0.031 120.474 120.500 -0.095 0.000 2.152 47 R HA -0.120 4.220 4.340 -0.001 0.000 0.232 47 R C 1.320 177.582 176.300 -0.063 0.000 1.117 47 R CA 0.920 56.980 56.100 -0.067 0.000 0.981 47 R CB 0.104 30.364 30.300 -0.067 0.000 0.870 47 R HN 0.321 nan 8.270 nan 0.000 0.451 48 E N -0.134 120.016 120.200 -0.084 0.000 2.437 48 E HA 0.041 4.390 4.350 -0.001 0.000 0.189 48 E C -0.211 176.361 176.600 -0.047 0.000 1.054 48 E CA 0.175 56.538 56.400 -0.061 0.000 0.874 48 E CB 0.428 30.088 29.700 -0.067 0.000 1.011 48 E HN 0.215 nan 8.360 nan 0.000 0.474 49 N N 0.726 119.398 118.700 -0.048 0.000 2.536 49 N HA 0.068 4.807 4.740 -0.001 0.000 0.286 49 N C -0.693 174.805 175.510 -0.019 0.000 1.577 49 N CA -0.125 52.909 53.050 -0.028 0.000 0.883 49 N CB 0.291 38.764 38.487 -0.024 0.000 1.390 49 N HN 0.085 nan 8.380 nan 0.000 0.491 50 N N -0.449 118.240 118.700 -0.019 0.000 2.714 50 N HA -0.197 4.543 4.740 -0.001 0.000 0.250 50 N C -0.564 174.941 175.510 -0.009 0.000 1.117 50 N CA 0.645 53.688 53.050 -0.012 0.000 0.719 50 N CB -1.444 37.038 38.487 -0.008 0.000 1.081 50 N HN 0.350 nan 8.380 nan 0.000 0.557 51 C N 1.349 120.642 119.300 -0.012 0.000 2.344 51 C HA 0.572 5.031 4.460 -0.001 0.000 0.326 51 C C 0.652 175.643 174.990 0.002 0.000 1.201 51 C CA -0.530 58.487 59.018 -0.002 0.000 1.410 51 C CB 0.278 28.018 27.740 -0.000 0.000 2.070 51 C HN 0.422 nan 8.230 nan 0.000 0.445 52 S N 6.888 122.595 115.700 0.012 0.000 2.533 52 S HA 0.286 4.756 4.470 -0.001 0.000 0.282 52 S C -1.329 173.302 174.600 0.052 0.000 1.304 52 S CA -0.460 57.750 58.200 0.017 0.000 1.063 52 S CB 1.041 64.248 63.200 0.013 0.000 0.881 52 S HN 0.706 nan 8.310 nan 0.000 0.493 53 P HA -0.168 nan 4.420 nan 0.000 0.216 53 P C 1.307 178.736 177.300 0.214 0.000 1.150 53 P CA 1.252 64.458 63.100 0.177 0.000 0.843 53 P CB -0.013 31.697 31.700 0.016 0.000 0.787 54 E N -1.077 119.176 120.200 0.087 0.000 2.418 54 E HA -0.065 4.285 4.350 -0.001 0.000 0.197 54 E C 1.131 177.785 176.600 0.089 0.000 1.026 54 E CA 1.161 57.608 56.400 0.078 0.000 0.862 54 E CB -1.596 28.117 29.700 0.022 0.000 0.799 54 E HN 0.260 nan 8.360 nan 0.000 0.518 55 T N 1.347 115.951 114.554 0.083 0.000 3.035 55 T HA 0.050 4.399 4.350 -0.001 0.000 0.268 55 T C 1.077 175.821 174.700 0.073 0.000 1.109 55 T CA 0.128 62.267 62.100 0.064 0.000 1.119 55 T CB 0.014 68.909 68.868 0.045 0.000 0.900 55 T HN 0.084 nan 8.240 nan 0.000 0.503 56 I N 2.627 123.263 120.570 0.109 0.000 2.505 56 I HA 0.212 4.382 4.170 -0.001 0.000 0.287 56 I C 1.107 177.274 176.117 0.083 0.000 1.104 56 I CA 0.247 61.593 61.300 0.077 0.000 1.387 56 I CB 0.810 38.828 38.000 0.029 0.000 1.404 56 I HN 0.040 nan 8.210 nan 0.000 0.528 57 R N 4.154 124.682 120.500 0.046 0.000 2.307 57 R HA 0.209 4.548 4.340 -0.001 0.000 0.200 57 R C -0.161 176.154 176.300 0.025 0.000 0.893 57 R CA 0.546 56.672 56.100 0.043 0.000 1.042 57 R CB 0.496 30.815 30.300 0.030 0.000 1.059 57 R HN 0.509 nan 8.270 nan 0.000 0.530 58 K N -0.221 120.182 120.400 0.005 0.000 2.477 58 K HA 0.513 4.832 4.320 -0.001 0.000 0.255 58 K C -1.137 175.449 176.600 -0.024 0.000 0.952 58 K CA -0.592 55.694 56.287 -0.002 0.000 0.826 58 K CB 2.912 35.407 32.500 -0.008 0.000 1.331 58 K HN -0.158 nan 8.250 nan 0.000 0.437 59 I N 1.453 122.017 120.570 -0.009 0.000 2.533 59 I HA 0.523 4.692 4.170 -0.001 0.000 0.290 59 I C -0.980 175.169 176.117 0.053 0.000 1.056 59 I CA -0.827 60.461 61.300 -0.019 0.000 1.057 59 I CB 2.151 40.106 38.000 -0.075 0.000 1.240 59 I HN 0.670 nan 8.210 nan 0.000 0.423 60 A N 6.851 129.712 122.820 0.068 0.000 2.355 60 A HA 0.879 5.198 4.320 -0.001 0.000 0.317 60 A C -1.043 176.555 177.584 0.023 0.000 1.094 60 A CA -0.444 51.684 52.037 0.152 0.000 0.764 60 A CB 1.215 20.376 19.000 0.268 0.000 1.230 60 A HN 0.674 nan 8.150 nan 0.000 0.448 61 I N 1.645 122.159 120.570 -0.093 0.000 2.411 61 I HA 0.301 4.471 4.170 -0.001 0.000 0.284 61 I C -0.817 175.209 176.117 -0.153 0.000 1.012 61 I CA -0.151 61.080 61.300 -0.116 0.000 1.119 61 I CB 1.460 39.381 38.000 -0.131 0.000 1.261 61 I HN 0.663 nan 8.210 nan 0.000 0.448 62 C N 5.798 125.053 119.300 -0.076 0.000 2.264 62 C HA 0.737 5.196 4.460 -0.001 0.000 0.324 62 C C 0.126 175.094 174.990 -0.037 0.000 1.267 62 C CA -0.263 58.717 59.018 -0.064 0.000 1.618 62 C CB -0.095 27.629 27.740 -0.027 0.000 2.278 62 C HN 0.767 nan 8.230 nan 0.000 0.499 63 S N 4.082 119.753 115.700 -0.047 0.000 2.620 63 S HA 0.302 4.772 4.470 -0.001 0.000 0.244 63 S C -0.263 174.324 174.600 -0.021 0.000 1.192 63 S CA -0.357 57.825 58.200 -0.029 0.000 1.148 63 S CB 0.950 64.122 63.200 -0.047 0.000 1.106 63 S HN 1.373 nan 8.310 nan 0.000 0.474 64 V N 1.454 121.367 119.914 -0.002 0.000 3.483 64 V HA 0.530 4.650 4.120 -0.001 0.000 0.301 64 V C -0.568 175.532 176.094 0.010 0.000 1.389 64 V CA 0.100 62.401 62.300 0.000 0.000 1.101 64 V CB 0.144 31.972 31.823 0.008 0.000 0.971 64 V HN 0.672 nan 8.190 nan 0.000 0.434 65 V N 1.292 121.215 119.914 0.015 0.000 2.445 65 V HA 0.444 4.564 4.120 -0.001 0.000 0.283 65 V C -1.926 174.181 176.094 0.022 0.000 1.014 65 V CA -0.830 61.482 62.300 0.020 0.000 0.852 65 V CB 1.467 33.306 31.823 0.027 0.000 1.021 65 V HN 0.160 nan 8.190 nan 0.000 0.435 66 P HA -0.025 nan 4.420 nan 0.000 0.222 66 P C 1.501 178.824 177.300 0.038 0.000 1.153 66 P CA 0.839 63.955 63.100 0.026 0.000 0.798 66 P CB 0.358 32.069 31.700 0.019 0.000 0.796 67 Q N -0.695 119.124 119.800 0.032 0.000 2.291 67 Q HA -0.066 4.273 4.340 -0.001 0.000 0.206 67 Q C 1.660 177.692 176.000 0.053 0.000 0.976 67 Q CA 1.052 56.876 55.803 0.035 0.000 0.875 67 Q CB -0.298 28.453 28.738 0.022 0.000 0.927 67 Q HN 0.189 nan 8.270 nan 0.000 0.450 68 V N 0.479 120.424 119.914 0.052 0.000 2.878 68 V HA -0.137 3.982 4.120 -0.001 0.000 0.250 68 V C 1.308 177.444 176.094 0.071 0.000 1.075 68 V CA 1.161 63.497 62.300 0.060 0.000 1.096 68 V CB -0.210 31.643 31.823 0.050 0.000 0.724 68 V HN 0.187 nan 8.190 nan 0.000 0.467 69 D N -0.291 120.150 120.400 0.069 0.000 2.123 69 D HA -0.219 4.420 4.640 -0.001 0.000 0.196 69 D C 1.885 178.232 176.300 0.079 0.000 0.992 69 D CA 1.553 55.588 54.000 0.058 0.000 0.833 69 D CB -0.211 40.616 40.800 0.046 0.000 0.954 69 D HN 0.552 nan 8.370 nan 0.000 0.455 70 Y N 1.122 121.427 120.300 0.008 0.000 2.163 70 Y HA -0.179 4.371 4.550 -0.001 0.000 0.288 70 Y C 2.453 178.367 175.900 0.024 0.000 1.136 70 Y CA 1.627 59.735 58.100 0.013 0.000 1.147 70 Y CB -0.073 38.395 38.460 0.013 0.000 0.987 70 Y HN -0.136 nan 8.280 nan 0.000 0.509 71 S N -0.028 115.766 115.700 0.157 0.000 2.406 71 S HA -0.119 4.350 4.470 -0.001 0.000 0.228 71 S C 1.791 176.408 174.600 0.028 0.000 1.020 71 S CA 1.054 59.311 58.200 0.095 0.000 0.965 71 S CB -0.454 62.821 63.200 0.125 0.000 0.798 71 S HN 0.374 nan 8.310 nan 0.000 0.488 72 L N 2.028 123.265 121.223 0.022 0.000 2.072 72 L HA 0.107 4.447 4.340 -0.001 0.000 0.205 72 L C 2.375 179.243 176.870 -0.003 0.000 1.079 72 L CA 1.569 56.419 54.840 0.017 0.000 0.752 72 L CB -0.442 41.630 42.059 0.021 0.000 0.906 72 L HN 0.111 nan 8.230 nan 0.000 0.436 73 R N -1.382 119.088 120.500 -0.050 0.000 2.092 73 R HA -0.121 4.219 4.340 -0.001 0.000 0.231 73 R C 2.381 178.636 176.300 -0.075 0.000 1.119 73 R CA 1.447 57.503 56.100 -0.073 0.000 0.970 73 R CB -0.306 29.921 30.300 -0.121 0.000 0.864 73 R HN 0.413 nan 8.270 nan 0.000 0.440 74 S N -0.149 115.474 115.700 -0.129 0.000 2.406 74 S HA -0.031 4.439 4.470 -0.001 0.000 0.228 74 S C 1.891 176.518 174.600 0.044 0.000 1.020 74 S CA 0.941 59.080 58.200 -0.103 0.000 0.965 74 S CB -0.034 63.052 63.200 -0.189 0.000 0.798 74 S HN 0.483 nan 8.310 nan 0.000 0.488 75 A N 0.482 123.360 122.820 0.097 0.000 1.883 75 A HA -0.144 4.175 4.320 -0.001 0.000 0.217 75 A C 2.470 180.245 177.584 0.319 0.000 1.186 75 A CA 1.818 53.994 52.037 0.231 0.000 0.624 75 A CB -1.427 17.655 19.000 0.138 0.000 0.822 75 A HN 0.711 nan 8.150 nan 0.000 0.444 76 C N -0.811 118.615 119.300 0.211 0.000 2.446 76 C HA -0.043 4.417 4.460 -0.001 0.000 0.277 76 C C 2.857 177.982 174.990 0.225 0.000 1.275 76 C CA 1.091 60.260 59.018 0.250 0.000 1.727 76 C CB -1.311 26.490 27.740 0.102 0.000 2.010 76 C HN 0.668 nan 8.230 nan 0.000 0.486 77 V N 0.282 120.264 119.914 0.115 0.000 2.667 77 V HA -0.132 3.987 4.120 -0.001 0.000 0.252 77 V C 2.227 178.336 176.094 0.026 0.000 1.065 77 V CA 2.291 64.627 62.300 0.060 0.000 1.083 77 V CB -0.739 31.090 31.823 0.010 0.000 0.692 77 V HN 0.606 nan 8.190 nan 0.000 0.468 78 K N -0.906 119.504 120.400 0.016 0.000 2.098 78 K HA -0.001 4.318 4.320 -0.001 0.000 0.203 78 K C 1.882 178.298 176.600 -0.307 0.000 1.051 78 K CA 1.463 57.651 56.287 -0.165 0.000 0.957 78 K CB -0.154 32.214 32.500 -0.220 0.000 0.738 78 K HN 0.561 nan 8.250 nan 0.000 0.447 79 Y N -1.805 118.481 120.300 -0.023 0.000 2.458 79 Y HA 0.193 4.742 4.550 -0.001 0.000 0.254 79 Y C 0.674 176.304 175.900 -0.449 0.000 1.120 79 Y CA 0.051 58.030 58.100 -0.202 0.000 1.282 79 Y CB 0.722 39.067 38.460 -0.191 0.000 1.109 79 Y HN -0.015 nan 8.280 nan 0.000 0.526 80 F N -2.435 117.573 119.950 0.096 0.000 2.880 80 F HA 0.176 4.702 4.527 -0.001 0.000 0.346 80 F C 1.175 176.989 175.800 0.023 0.000 1.054 80 F CA -0.039 57.994 58.000 0.055 0.000 1.151 80 F CB 0.439 39.473 39.000 0.057 0.000 1.066 80 F HN -0.315 nan 8.300 nan 0.000 0.566 81 S N 1.083 116.870 115.700 0.145 0.000 3.476 81 S HA -0.226 4.243 4.470 -0.001 0.000 0.309 81 S C -0.006 174.647 174.600 0.088 0.000 1.222 81 S CA 0.551 58.797 58.200 0.077 0.000 0.922 81 S CB -2.162 61.059 63.200 0.036 0.000 1.023 81 S HN 0.320 nan 8.310 nan 0.000 0.591 82 I N 1.704 122.349 120.570 0.125 0.000 2.330 82 I HA 0.265 4.435 4.170 -0.001 0.000 0.289 82 I C 0.194 176.347 176.117 0.061 0.000 1.001 82 I CA -0.523 60.828 61.300 0.084 0.000 1.193 82 I CB 1.028 39.076 38.000 0.079 0.000 1.345 82 I HN 0.019 nan 8.210 nan 0.000 0.461 83 D N 9.360 129.784 120.400 0.039 0.000 2.338 83 D HA 0.166 4.806 4.640 -0.001 0.000 0.255 83 D C -2.101 174.217 176.300 0.030 0.000 1.237 83 D CA -1.066 52.948 54.000 0.023 0.000 0.883 83 D CB 1.110 41.919 40.800 0.015 0.000 1.087 83 D HN 0.243 nan 8.370 nan 0.000 0.485 84 P HA 0.140 nan 4.420 nan 0.000 0.277 84 P C -0.288 177.040 177.300 0.046 0.000 1.240 84 P CA -0.629 62.488 63.100 0.028 0.000 0.798 84 P CB 0.505 32.199 31.700 -0.010 0.000 0.979 85 F N 3.200 123.129 119.950 -0.035 0.000 2.484 85 F HA 0.274 4.800 4.527 -0.001 0.000 0.360 85 F C -0.970 174.808 175.800 -0.037 0.000 1.101 85 F CA -0.297 57.680 58.000 -0.037 0.000 1.251 85 F CB 0.192 39.163 39.000 -0.047 0.000 1.132 85 F HN -0.007 nan 8.300 nan 0.000 0.570 86 L N 7.580 128.246 121.223 -0.928 0.000 2.313 86 L HA 0.336 4.675 4.340 -0.001 0.000 0.283 86 L C -0.663 175.586 176.870 -1.036 0.000 1.013 86 L CA -0.980 53.384 54.840 -0.793 0.000 0.816 86 L CB 0.992 42.845 42.059 -0.345 0.000 1.236 86 L HN 0.647 nan 8.230 nan 0.000 0.419 87 L N 4.557 125.315 121.223 -0.775 0.000 2.356 87 L HA 0.297 4.636 4.340 -0.001 0.000 0.282 87 L C 0.404 177.150 176.870 -0.207 0.000 1.132 87 L CA 0.713 55.311 54.840 -0.404 0.000 0.923 87 L CB -0.160 41.783 42.059 -0.193 0.000 1.278 87 L HN 0.707 nan 8.230 nan 0.000 0.436 88 Q N 2.065 121.773 119.800 -0.153 0.000 3.198 88 Q HA 0.805 5.144 4.340 -0.001 0.000 0.224 88 Q C -0.763 175.203 176.000 -0.057 0.000 1.112 88 Q CA -0.887 54.858 55.803 -0.096 0.000 0.592 88 Q CB 0.790 29.476 28.738 -0.088 0.000 4.128 88 Q HN 0.592 nan 8.270 nan 0.000 0.328 89 A N -0.635 122.161 122.820 -0.040 0.000 2.324 89 A HA 0.616 4.936 4.320 -0.001 0.000 0.330 89 A C 0.455 178.035 177.584 -0.007 0.000 1.165 89 A CA 0.329 52.351 52.037 -0.024 0.000 0.813 89 A CB 0.521 19.509 19.000 -0.021 0.000 1.197 89 A HN 0.836 nan 8.150 nan 0.000 0.484 90 G N 0.253 109.054 108.800 0.002 0.000 2.194 90 G HA2 -0.090 3.869 3.960 -0.001 0.000 0.236 90 G HA3 -0.090 3.869 3.960 -0.001 0.000 0.236 90 G C 0.499 175.415 174.900 0.027 0.000 0.987 90 G CA 0.500 45.608 45.100 0.012 0.000 0.635 90 G HN 2.138 nan 8.290 nan 0.000 0.520 91 V N -1.689 118.250 119.914 0.041 0.000 3.083 91 V HA 0.697 4.817 4.120 -0.001 0.000 0.306 91 V C 0.905 177.030 176.094 0.052 0.000 1.077 91 V CA -0.632 61.717 62.300 0.082 0.000 1.073 91 V CB 1.335 33.265 31.823 0.178 0.000 1.081 91 V HN 0.363 nan 8.190 nan 0.000 0.474 92 K N 0.982 121.408 120.400 0.042 0.000 2.349 92 K HA 0.299 4.618 4.320 -0.001 0.000 0.288 92 K C 0.929 177.533 176.600 0.008 0.000 1.058 92 K CA 0.596 56.888 56.287 0.008 0.000 0.953 92 K CB 0.859 33.346 32.500 -0.021 0.000 0.997 92 K HN 1.108 nan 8.250 nan 0.000 0.477 93 T N -0.098 114.457 114.554 0.002 0.000 2.964 93 T HA 0.205 4.554 4.350 -0.001 0.000 0.250 93 T C 1.273 175.971 174.700 -0.003 0.000 0.982 93 T CA 0.465 62.563 62.100 -0.004 0.000 0.959 93 T CB 0.353 69.212 68.868 -0.015 0.000 1.141 93 T HN 0.731 nan 8.240 nan 0.000 0.494 94 G N 1.716 110.518 108.800 0.002 0.000 2.179 94 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.260 94 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.260 94 G C -0.129 174.784 174.900 0.023 0.000 0.977 94 G CA 0.376 45.483 45.100 0.011 0.000 0.641 94 G HN 0.726 nan 8.290 nan 0.000 0.533 95 L N 0.262 121.499 121.223 0.024 0.000 2.331 95 L HA 0.588 4.927 4.340 -0.001 0.000 0.275 95 L C -0.470 176.428 176.870 0.048 0.000 1.022 95 L CA -1.340 53.527 54.840 0.045 0.000 0.812 95 L CB 1.375 43.465 42.059 0.051 0.000 1.257 95 L HN -0.063 nan 8.230 nan 0.000 0.435 96 N N 3.226 121.967 118.700 0.068 0.000 2.500 96 N HA 0.389 5.128 4.740 -0.001 0.000 0.236 96 N C -0.547 175.033 175.510 0.116 0.000 1.022 96 N CA -0.136 52.956 53.050 0.071 0.000 0.935 96 N CB 1.130 39.650 38.487 0.055 0.000 1.147 96 N HN 0.499 nan 8.380 nan 0.000 0.512 97 I N 1.718 122.354 120.570 0.110 0.000 2.436 97 I HA 0.039 4.209 4.170 -0.001 0.000 0.289 97 I C 1.044 177.274 176.117 0.188 0.000 1.083 97 I CA -0.101 61.301 61.300 0.170 0.000 1.372 97 I CB 0.646 38.690 38.000 0.073 0.000 1.408 97 I HN 0.105 nan 8.210 nan 0.000 0.516 98 K N 5.082 125.627 120.400 0.241 0.000 2.500 98 K HA 0.169 4.488 4.320 -0.001 0.000 0.206 98 K C -0.538 176.211 176.600 0.247 0.000 1.034 98 K CA -0.100 56.298 56.287 0.185 0.000 1.179 98 K CB -0.245 32.320 32.500 0.108 0.000 0.884 98 K HN 0.296 nan 8.250 nan 0.000 0.493 99 Y N 0.691 121.050 120.300 0.097 0.000 2.326 99 Y HA 0.053 4.603 4.550 -0.001 0.000 0.333 99 Y C 1.542 177.469 175.900 0.046 0.000 1.240 99 Y CA -0.262 57.884 58.100 0.077 0.000 1.365 99 Y CB 0.819 39.339 38.460 0.101 0.000 1.289 99 Y HN -0.034 nan 8.280 nan 0.000 0.548 100 R N 0.640 121.173 120.500 0.054 0.000 2.066 100 R HA -0.120 4.219 4.340 -0.001 0.000 0.232 100 R C 0.054 176.404 176.300 0.083 0.000 1.131 100 R CA 1.388 57.509 56.100 0.035 0.000 0.955 100 R CB -0.140 30.142 30.300 -0.030 0.000 0.851 100 R HN 0.361 nan 8.270 nan 0.000 0.432 101 N N 0.515 119.292 118.700 0.128 0.000 2.621 101 N HA 0.165 4.905 4.740 -0.001 0.000 0.237 101 N C -2.291 173.364 175.510 0.243 0.000 0.997 101 N CA -2.437 50.700 53.050 0.146 0.000 0.918 101 N CB 1.545 40.098 38.487 0.109 0.000 1.122 101 N HN -0.217 nan 8.380 nan 0.000 0.510 102 P HA -0.097 nan 4.420 nan 0.000 0.225 102 P C 1.126 178.428 177.300 0.003 0.000 1.148 102 P CA 0.560 63.718 63.100 0.097 0.000 0.779 102 P CB 0.463 32.200 31.700 0.062 0.000 0.780 103 V N 0.100 120.035 119.914 0.035 0.000 2.490 103 V HA -0.216 3.903 4.120 -0.001 0.000 0.250 103 V C 2.151 178.248 176.094 0.005 0.000 1.061 103 V CA 1.622 63.926 62.300 0.007 0.000 1.064 103 V CB -1.166 30.670 31.823 0.022 0.000 0.670 103 V HN 0.224 nan 8.190 nan 0.000 0.461 104 E N 0.054 120.296 120.200 0.071 0.000 2.265 104 E HA -0.088 4.262 4.350 -0.001 0.000 0.196 104 E C 0.641 177.234 176.600 -0.011 0.000 0.996 104 E CA 0.344 56.809 56.400 0.109 0.000 0.832 104 E CB 0.041 29.922 29.700 0.301 0.000 0.756 104 E HN 0.468 nan 8.360 nan 0.000 0.491 105 V N 1.896 121.666 119.914 -0.239 0.000 2.479 105 V HA 0.096 4.216 4.120 -0.001 0.000 0.281 105 V C 0.917 176.879 176.094 -0.220 0.000 1.031 105 V CA -0.096 61.967 62.300 -0.394 0.000 1.038 105 V CB 0.645 32.086 31.823 -0.637 0.000 0.981 105 V HN 0.100 nan 8.190 nan 0.000 0.478 106 G N 3.375 112.083 108.800 -0.153 0.000 2.544 106 G HA2 0.365 4.325 3.960 -0.001 0.000 0.242 106 G HA3 0.365 4.325 3.960 -0.001 0.000 0.242 106 G C 1.025 175.846 174.900 -0.133 0.000 1.247 106 G CA 0.054 45.093 45.100 -0.102 0.000 0.840 106 G HN 1.059 nan 8.290 nan 0.000 0.578 107 A N 0.901 123.663 122.820 -0.097 0.000 2.067 107 A HA -0.043 4.277 4.320 -0.001 0.000 0.219 107 A C 1.993 179.529 177.584 -0.079 0.000 1.158 107 A CA 1.926 53.905 52.037 -0.097 0.000 0.661 107 A CB -0.199 18.752 19.000 -0.083 0.000 0.801 107 A HN 0.694 nan 8.150 nan 0.000 0.452 108 D N -0.801 119.565 120.400 -0.057 0.000 2.277 108 D HA -0.114 4.526 4.640 -0.001 0.000 0.208 108 D C 1.698 177.976 176.300 -0.037 0.000 0.962 108 D CA 0.532 54.514 54.000 -0.029 0.000 0.865 108 D CB -0.351 40.449 40.800 -0.001 0.000 0.939 108 D HN 0.244 nan 8.370 nan 0.000 0.510 109 R N 0.329 120.783 120.500 -0.076 0.000 2.100 109 R HA 0.226 4.565 4.340 -0.001 0.000 0.220 109 R C 2.548 178.749 176.300 -0.165 0.000 1.091 109 R CA 0.106 56.156 56.100 -0.083 0.000 0.986 109 R CB -0.626 29.612 30.300 -0.103 0.000 0.888 109 R HN 0.323 nan 8.270 nan 0.000 0.444 110 I N 0.842 121.267 120.570 -0.241 0.000 2.202 110 I HA -0.227 3.943 4.170 -0.001 0.000 0.242 110 I C 2.431 178.490 176.117 -0.096 0.000 1.091 110 I CA 1.381 62.545 61.300 -0.228 0.000 1.368 110 I CB -0.398 37.470 38.000 -0.221 0.000 1.058 110 I HN 0.067 nan 8.210 nan 0.000 0.410 111 A N 0.743 123.527 122.820 -0.061 0.000 1.902 111 A HA -0.222 4.098 4.320 -0.001 0.000 0.217 111 A C 2.040 179.623 177.584 -0.002 0.000 1.181 111 A CA 1.948 53.972 52.037 -0.022 0.000 0.623 111 A CB -0.674 18.321 19.000 -0.009 0.000 0.818 111 A HN 0.387 nan 8.150 nan 0.000 0.443 112 N N 0.287 118.991 118.700 0.007 0.000 2.166 112 N HA -0.073 4.667 4.740 -0.001 0.000 0.186 112 N C 1.727 177.275 175.510 0.064 0.000 1.019 112 N CA 1.530 54.603 53.050 0.039 0.000 0.856 112 N CB -0.445 38.067 38.487 0.042 0.000 0.993 112 N HN 0.465 nan 8.380 nan 0.000 0.426 113 A N 0.059 122.914 122.820 0.059 0.000 2.016 113 A HA 0.082 4.402 4.320 -0.001 0.000 0.217 113 A C 2.243 179.876 177.584 0.081 0.000 1.162 113 A CA 0.442 52.542 52.037 0.105 0.000 0.662 113 A CB -0.332 18.757 19.000 0.148 0.000 0.812 113 A HN 0.192 nan 8.150 nan 0.000 0.450 114 I N -0.341 120.251 120.570 0.037 0.000 2.202 114 I HA -0.219 3.950 4.170 -0.001 0.000 0.242 114 I C 2.885 179.030 176.117 0.046 0.000 1.091 114 I CA 1.139 62.454 61.300 0.026 0.000 1.368 114 I CB -0.172 37.816 38.000 -0.020 0.000 1.058 114 I HN 0.321 nan 8.210 nan 0.000 0.410 115 A N 0.348 123.188 122.820 0.035 0.000 2.014 115 A HA -0.011 4.309 4.320 -0.001 0.000 0.218 115 A C 2.445 180.103 177.584 0.124 0.000 1.163 115 A CA 1.479 53.547 52.037 0.052 0.000 0.652 115 A CB -0.631 18.387 19.000 0.029 0.000 0.808 115 A HN 0.415 nan 8.150 nan 0.000 0.449 116 A N -0.185 122.717 122.820 0.136 0.000 1.929 116 A HA -0.030 4.289 4.320 -0.001 0.000 0.216 116 A C 2.302 180.008 177.584 0.204 0.000 1.176 116 A CA 2.103 54.255 52.037 0.191 0.000 0.628 116 A CB -1.117 17.980 19.000 0.162 0.000 0.816 116 A HN 0.697 nan 8.150 nan 0.000 0.444 117 T N -3.954 110.694 114.554 0.157 0.000 3.113 117 T HA 0.002 4.352 4.350 -0.001 0.000 0.256 117 T C 1.481 176.248 174.700 0.112 0.000 1.131 117 T CA 1.415 63.595 62.100 0.133 0.000 1.074 117 T CB -0.310 68.626 68.868 0.112 0.000 0.944 117 T HN 0.665 nan 8.240 nan 0.000 0.516 118 H N 0.522 119.597 119.070 0.008 0.000 2.439 118 H HA 0.357 4.912 4.556 -0.001 0.000 0.299 118 H C 2.376 177.641 175.328 -0.105 0.000 1.033 118 H CA 1.124 57.148 56.048 -0.041 0.000 1.348 118 H CB 0.060 29.792 29.762 -0.049 0.000 1.449 118 H HN 0.230 nan 8.280 nan 0.000 0.544 119 S N -0.490 115.185 115.700 -0.042 0.000 2.368 119 S HA -0.015 4.455 4.470 -0.001 0.000 0.224 119 S C -0.240 173.944 174.600 -0.693 0.000 1.029 119 S CA 0.920 58.892 58.200 -0.379 0.000 0.988 119 S CB 0.015 63.003 63.200 -0.353 0.000 0.838 119 S HN 0.330 nan 8.310 nan 0.000 0.462 120 F N 0.623 120.545 119.950 -0.047 0.000 2.531 120 F HA 0.394 4.921 4.527 -0.001 0.000 0.333 120 F C -2.060 173.722 175.800 -0.030 0.000 1.292 120 F CA -2.163 55.805 58.000 -0.054 0.000 1.184 120 F CB 0.982 39.948 39.000 -0.057 0.000 1.426 120 F HN 0.003 nan 8.300 nan 0.000 0.559 121 P HA -0.215 nan 4.420 nan 0.000 0.214 121 P C 0.726 178.070 177.300 0.074 0.000 1.169 121 P CA 1.794 64.912 63.100 0.030 0.000 0.908 121 P CB 0.205 31.887 31.700 -0.031 0.000 0.791 122 N N -1.507 117.237 118.700 0.074 0.000 2.322 122 N HA 0.042 4.781 4.740 -0.001 0.000 0.194 122 N C 0.122 175.685 175.510 0.088 0.000 1.126 122 N CA -0.116 52.987 53.050 0.088 0.000 0.845 122 N CB 0.180 38.697 38.487 0.050 0.000 0.976 122 N HN 0.350 nan 8.380 nan 0.000 0.475 123 Q N 0.494 120.341 119.800 0.078 0.000 2.306 123 Q HA 0.286 4.625 4.340 -0.001 0.000 0.265 123 Q C -0.765 175.230 176.000 -0.008 0.000 1.022 123 Q CA -0.764 55.044 55.803 0.008 0.000 0.853 123 Q CB 1.359 30.087 28.738 -0.017 0.000 1.327 123 Q HN 0.121 nan 8.270 nan 0.000 0.449 124 N N 1.933 120.549 118.700 -0.140 0.000 2.454 124 N HA 0.184 4.924 4.740 -0.001 0.000 0.260 124 N C -0.531 174.749 175.510 -0.384 0.000 1.218 124 N CA 0.631 53.440 53.050 -0.402 0.000 0.904 124 N CB 0.606 38.490 38.487 -1.005 0.000 1.065 124 N HN 0.405 nan 8.380 nan 0.000 0.462 125 I N 2.217 122.648 120.570 -0.232 0.000 2.545 125 I HA 0.400 4.569 4.170 -0.001 0.000 0.292 125 I C -0.061 176.105 176.117 0.081 0.000 1.040 125 I CA -0.695 60.562 61.300 -0.070 0.000 1.068 125 I CB 1.909 39.923 38.000 0.023 0.000 1.251 125 I HN 0.217 nan 8.210 nan 0.000 0.424 126 I N 6.333 126.959 120.570 0.094 0.000 2.330 126 I HA 0.275 4.444 4.170 -0.001 0.000 0.286 126 I C -0.240 175.936 176.117 0.098 0.000 1.025 126 I CA -0.687 60.714 61.300 0.170 0.000 1.197 126 I CB 1.577 39.704 38.000 0.212 0.000 1.358 126 I HN 0.275 nan 8.210 nan 0.000 0.467 127 V N 8.477 128.443 119.914 0.087 0.000 2.465 127 V HA 0.484 4.604 4.120 -0.001 0.000 0.279 127 V C -0.061 175.996 176.094 -0.061 0.000 1.045 127 V CA -0.188 62.130 62.300 0.029 0.000 0.938 127 V CB 1.226 33.083 31.823 0.057 0.000 0.986 127 V HN 0.508 nan 8.190 nan 0.000 0.467 128 I N 5.774 126.243 120.570 -0.168 0.000 2.433 128 I HA 0.459 4.628 4.170 -0.001 0.000 0.292 128 I C -0.906 174.993 176.117 -0.363 0.000 1.001 128 I CA -0.514 60.518 61.300 -0.447 0.000 1.119 128 I CB 1.824 39.463 38.000 -0.601 0.000 1.289 128 I HN 0.497 nan 8.210 nan 0.000 0.438 129 D N 6.221 126.369 120.400 -0.420 0.000 2.462 129 D HA 0.279 4.918 4.640 -0.001 0.000 0.249 129 D C -0.522 175.638 176.300 -0.233 0.000 1.117 129 D CA -0.522 53.350 54.000 -0.214 0.000 0.900 129 D CB 0.377 41.111 40.800 -0.111 0.000 1.039 129 D HN 0.192 nan 8.370 nan 0.000 0.516 130 F N 2.186 122.072 119.950 -0.106 0.000 2.659 130 F HA 0.304 4.830 4.527 -0.001 0.000 0.356 130 F C 1.525 177.417 175.800 0.154 0.000 1.273 130 F CA 0.034 58.046 58.000 0.020 0.000 1.243 130 F CB 0.230 39.300 39.000 0.118 0.000 1.683 130 F HN 0.293 nan 8.300 nan 0.000 0.679 131 G N -0.027 108.899 108.800 0.210 0.000 3.234 131 G HA2 0.159 4.119 3.960 -0.001 0.000 0.159 131 G HA3 0.159 4.119 3.960 -0.001 0.000 0.159 131 G C 0.953 175.987 174.900 0.223 0.000 1.175 131 G CA -0.052 45.178 45.100 0.216 0.000 0.900 131 G HN 0.169 nan 8.290 nan 0.000 0.621 132 T N 1.240 115.886 114.554 0.153 0.000 2.570 132 T HA 0.049 4.399 4.350 -0.001 0.000 0.266 132 T C 1.310 176.057 174.700 0.079 0.000 1.071 132 T CA 1.692 63.869 62.100 0.127 0.000 1.172 132 T CB -0.497 68.427 68.868 0.094 0.000 0.864 132 T HN 0.772 nan 8.240 nan 0.000 0.421 133 A N 0.937 123.786 122.820 0.048 0.000 2.282 133 A HA 0.573 4.892 4.320 -0.001 0.000 0.319 133 A C 0.029 177.595 177.584 -0.030 0.000 1.121 133 A CA -0.590 51.456 52.037 0.016 0.000 0.836 133 A CB 0.718 19.729 19.000 0.019 0.000 1.146 133 A HN 0.250 nan 8.150 nan 0.000 0.494 134 T N 2.248 116.754 114.554 -0.080 0.000 2.781 134 T HA 0.488 4.838 4.350 -0.001 0.000 0.305 134 T C 0.297 174.832 174.700 -0.274 0.000 1.001 134 T CA -0.037 61.907 62.100 -0.260 0.000 0.950 134 T CB 0.102 68.780 68.868 -0.317 0.000 0.955 134 T HN 0.871 nan 8.240 nan 0.000 0.471 135 T N 0.481 114.826 114.554 -0.348 0.000 2.929 135 T HA 0.751 5.100 4.350 -0.001 0.000 0.284 135 T C -0.684 173.746 174.700 -0.449 0.000 1.014 135 T CA -0.781 61.201 62.100 -0.196 0.000 1.051 135 T CB 0.679 69.507 68.868 -0.068 0.000 1.028 135 T HN 0.266 nan 8.240 nan 0.000 0.485 136 F N 0.754 120.662 119.950 -0.069 0.000 2.496 136 F HA 0.520 5.046 4.527 -0.001 0.000 0.341 136 F C 0.042 175.836 175.800 -0.011 0.000 1.134 136 F CA -1.085 56.880 58.000 -0.057 0.000 0.968 136 F CB 1.156 40.115 39.000 -0.067 0.000 1.205 136 F HN 0.699 nan 8.300 nan 0.000 0.436 137 C N 2.399 121.778 119.300 0.132 0.000 2.376 137 C HA 0.881 5.340 4.460 -0.001 0.000 0.335 137 C C 0.312 175.340 174.990 0.064 0.000 1.229 137 C CA -0.764 58.306 59.018 0.087 0.000 1.867 137 C CB 0.853 28.715 27.740 0.204 0.000 2.319 137 C HN 0.896 nan 8.230 nan 0.000 0.515 138 A N 3.515 126.293 122.820 -0.069 0.000 2.273 138 A HA 0.824 5.143 4.320 -0.001 0.000 0.315 138 A C -0.663 176.959 177.584 0.062 0.000 1.256 138 A CA -0.309 51.761 52.037 0.055 0.000 0.851 138 A CB 0.070 18.994 19.000 -0.127 0.000 1.172 138 A HN 0.817 nan 8.150 nan 0.000 0.508 139 I N 2.635 123.377 120.570 0.287 0.000 2.410 139 I HA 0.339 4.509 4.170 -0.001 0.000 0.286 139 I C 0.716 177.027 176.117 0.322 0.000 1.009 139 I CA -0.547 60.899 61.300 0.244 0.000 1.111 139 I CB 1.878 39.999 38.000 0.202 0.000 1.262 139 I HN 0.613 nan 8.210 nan 0.000 0.443 140 S N 4.515 120.418 115.700 0.338 0.000 2.593 140 S HA 0.094 4.563 4.470 -0.001 0.000 0.269 140 S C 1.440 176.102 174.600 0.105 0.000 1.334 140 S CA -0.225 58.161 58.200 0.309 0.000 1.015 140 S CB 0.543 63.898 63.200 0.258 0.000 0.912 140 S HN 0.823 nan 8.310 nan 0.000 0.541 141 H N 1.650 120.746 119.070 0.042 0.000 2.456 141 H HA 0.010 4.565 4.556 -0.001 0.000 0.296 141 H C 0.822 176.176 175.328 0.043 0.000 1.079 141 H CA 1.435 57.494 56.048 0.019 0.000 1.322 141 H CB -0.374 29.382 29.762 -0.010 0.000 1.388 141 H HN 0.704 nan 8.280 nan 0.000 0.538 142 K N 0.936 121.062 120.400 -0.457 0.000 2.522 142 K HA 0.043 4.362 4.320 -0.001 0.000 0.194 142 K C 0.032 176.587 176.600 -0.075 0.000 1.026 142 K CA 0.016 56.153 56.287 -0.250 0.000 1.119 142 K CB 0.376 32.688 32.500 -0.314 0.000 0.856 142 K HN 0.241 nan 8.250 nan 0.000 0.513 143 K N -0.675 119.715 120.400 -0.017 0.000 3.330 143 K HA -0.124 4.195 4.320 -0.001 0.000 0.284 143 K C -0.835 175.805 176.600 0.067 0.000 1.264 143 K CA 0.307 56.621 56.287 0.044 0.000 0.832 143 K CB -1.559 30.965 32.500 0.040 0.000 1.394 143 K HN 0.310 nan 8.250 nan 0.000 0.516 144 A N 1.179 124.040 122.820 0.069 0.000 2.252 144 A HA 0.402 4.721 4.320 -0.001 0.000 0.309 144 A C -0.728 176.946 177.584 0.149 0.000 1.285 144 A CA -0.318 51.776 52.037 0.096 0.000 0.900 144 A CB 0.149 19.184 19.000 0.058 0.000 1.157 144 A HN 0.328 nan 8.150 nan 0.000 0.536 145 Y N 4.284 124.619 120.300 0.058 0.000 2.585 145 Y HA 0.300 4.849 4.550 -0.001 0.000 0.354 145 Y C 0.657 176.610 175.900 0.088 0.000 1.024 145 Y CA -0.324 57.815 58.100 0.065 0.000 1.321 145 Y CB 0.265 38.739 38.460 0.022 0.000 1.151 145 Y HN 0.658 nan 8.280 nan 0.000 0.525 146 L N 4.945 126.024 121.223 -0.240 0.000 2.131 146 L HA 0.190 4.529 4.340 -0.001 0.000 0.206 146 L C 1.497 178.265 176.870 -0.171 0.000 1.087 146 L CA 0.944 55.689 54.840 -0.158 0.000 0.767 146 L CB -0.619 41.337 42.059 -0.172 0.000 0.917 146 L HN 0.913 nan 8.230 nan 0.000 0.441 147 G N -1.552 106.968 108.800 -0.466 0.000 2.236 147 G HA2 0.343 4.303 3.960 -0.001 0.000 0.231 147 G HA3 0.343 4.303 3.960 -0.001 0.000 0.231 147 G C -0.391 174.401 174.900 -0.181 0.000 1.334 147 G CA -0.344 44.673 45.100 -0.138 0.000 1.137 147 G HN 0.545 nan 8.290 nan 0.000 0.482 148 G N -1.556 107.241 108.800 -0.004 0.000 2.398 148 G HA2 0.719 4.678 3.960 -0.001 0.000 0.251 148 G HA3 0.719 4.678 3.960 -0.001 0.000 0.251 148 G C -0.566 174.372 174.900 0.063 0.000 1.277 148 G CA 1.220 46.332 45.100 0.019 0.000 0.927 148 G HN 2.492 nan 8.290 nan 0.000 0.477 149 A N -0.824 122.063 122.820 0.113 0.000 2.423 149 A HA 0.898 5.218 4.320 -0.001 0.000 0.304 149 A C -1.108 176.602 177.584 0.210 0.000 1.104 149 A CA -0.383 51.713 52.037 0.098 0.000 0.757 149 A CB 1.731 20.704 19.000 -0.045 0.000 1.313 149 A HN 1.889 nan 8.150 nan 0.000 0.423 150 I N 1.236 121.893 120.570 0.145 0.000 2.569 150 I HA 0.593 4.762 4.170 -0.001 0.000 0.290 150 I C -1.659 174.520 176.117 0.104 0.000 1.088 150 I CA -0.750 60.634 61.300 0.139 0.000 1.047 150 I CB 1.224 39.281 38.000 0.096 0.000 1.237 150 I HN 0.647 nan 8.210 nan 0.000 0.421 151 L N 7.826 129.116 121.223 0.111 0.000 2.303 151 L HA 0.691 5.030 4.340 -0.001 0.000 0.266 151 L C -2.285 174.604 176.870 0.031 0.000 1.011 151 L CA -1.971 52.911 54.840 0.070 0.000 0.818 151 L CB 2.455 44.578 42.059 0.107 0.000 1.326 151 L HN 0.429 nan 8.230 nan 0.000 0.435 152 P HA 0.085 nan 4.420 nan 0.000 0.272 152 P C -0.268 177.023 177.300 -0.015 0.000 1.223 152 P CA -0.153 62.951 63.100 0.006 0.000 0.784 152 P CB 0.643 32.347 31.700 0.006 0.000 0.923 153 G N 1.168 109.954 108.800 -0.023 0.000 2.611 153 G HA2 0.191 4.151 3.960 -0.001 0.000 0.273 153 G HA3 0.191 4.151 3.960 -0.001 0.000 0.273 153 G C 1.174 175.978 174.900 -0.160 0.000 1.305 153 G CA -0.662 44.392 45.100 -0.075 0.000 1.010 153 G HN 0.443 nan 8.290 nan 0.000 0.509 154 L N -0.892 120.090 121.223 -0.402 0.000 2.131 154 L HA 0.068 4.407 4.340 -0.001 0.000 0.206 154 L C 2.845 179.546 176.870 -0.281 0.000 1.087 154 L CA 1.021 55.630 54.840 -0.385 0.000 0.767 154 L CB -0.518 41.195 42.059 -0.576 0.000 0.917 154 L HN 0.564 nan 8.230 nan 0.000 0.441 155 R N 1.066 121.381 120.500 -0.308 0.000 2.073 155 R HA -0.122 4.218 4.340 -0.001 0.000 0.229 155 R C 2.169 178.474 176.300 0.009 0.000 1.120 155 R CA 1.172 57.264 56.100 -0.014 0.000 0.967 155 R CB -0.526 29.899 30.300 0.208 0.000 0.862 155 R HN 0.121 nan 8.270 nan 0.000 0.436 156 L N 0.382 121.603 121.223 -0.003 0.000 2.083 156 L HA -0.071 4.268 4.340 -0.001 0.000 0.209 156 L C 2.056 178.929 176.870 0.004 0.000 1.083 156 L CA 1.796 56.644 54.840 0.013 0.000 0.752 156 L CB -0.483 41.585 42.059 0.015 0.000 0.899 156 L HN 0.215 nan 8.230 nan 0.000 0.433 157 S N -0.808 114.883 115.700 -0.014 0.000 2.355 157 S HA -0.135 4.334 4.470 -0.001 0.000 0.222 157 S C 2.066 176.671 174.600 0.009 0.000 1.031 157 S CA 1.095 59.293 58.200 -0.002 0.000 0.993 157 S CB -0.444 62.752 63.200 -0.008 0.000 0.859 157 S HN 0.601 nan 8.310 nan 0.000 0.453 158 A N 1.638 124.462 122.820 0.008 0.000 1.930 158 A HA -0.105 4.215 4.320 -0.001 0.000 0.217 158 A C 1.773 179.374 177.584 0.027 0.000 1.175 158 A CA 1.501 53.552 52.037 0.023 0.000 0.627 158 A CB -0.541 18.477 19.000 0.029 0.000 0.815 158 A HN 0.323 nan 8.150 nan 0.000 0.443 159 D N 0.139 120.555 120.400 0.028 0.000 2.117 159 D HA -0.013 4.627 4.640 -0.001 0.000 0.198 159 D C 2.191 178.505 176.300 0.023 0.000 0.982 159 D CA 1.502 55.520 54.000 0.029 0.000 0.828 159 D CB -0.359 40.461 40.800 0.033 0.000 0.967 159 D HN 0.398 nan 8.370 nan 0.000 0.464 160 A N 0.336 123.169 122.820 0.021 0.000 2.015 160 A HA -0.056 4.264 4.320 -0.001 0.000 0.219 160 A C 2.304 179.899 177.584 0.018 0.000 1.163 160 A CA 0.608 52.656 52.037 0.018 0.000 0.646 160 A CB -0.585 18.424 19.000 0.016 0.000 0.806 160 A HN 0.203 nan 8.150 nan 0.000 0.448 161 L N 0.181 121.416 121.223 0.020 0.000 2.093 161 L HA -0.148 4.192 4.340 -0.001 0.000 0.208 161 L C 2.838 179.720 176.870 0.020 0.000 1.085 161 L CA 1.647 56.500 54.840 0.021 0.000 0.755 161 L CB -0.225 41.849 42.059 0.025 0.000 0.904 161 L HN 0.617 nan 8.230 nan 0.000 0.435 162 S N -1.717 113.996 115.700 0.021 0.000 2.503 162 S HA -0.030 4.440 4.470 -0.001 0.000 0.217 162 S C 1.768 176.378 174.600 0.017 0.000 0.999 162 S CA 0.014 58.225 58.200 0.019 0.000 0.914 162 S CB 0.100 63.312 63.200 0.021 0.000 0.782 162 S HN 0.280 nan 8.310 nan 0.000 0.520 163 K N 1.360 121.770 120.400 0.016 0.000 2.314 163 K HA 0.264 4.583 4.320 -0.001 0.000 0.198 163 K C 0.605 177.212 176.600 0.013 0.000 1.045 163 K CA 0.421 56.716 56.287 0.014 0.000 0.988 163 K CB 0.132 32.641 32.500 0.015 0.000 0.783 163 K HN 0.319 nan 8.250 nan 0.000 0.484 164 N N 0.625 119.332 118.700 0.013 0.000 2.338 164 N HA 0.087 4.826 4.740 -0.001 0.000 0.251 164 N C -0.992 174.525 175.510 0.011 0.000 1.199 164 N CA 0.208 53.265 53.050 0.011 0.000 0.879 164 N CB 1.653 40.147 38.487 0.011 0.000 1.159 164 N HN -0.072 nan 8.380 nan 0.000 0.514 165 T N -0.619 113.942 114.554 0.012 0.000 2.933 165 T HA 0.372 4.722 4.350 -0.001 0.000 0.305 165 T C 1.000 175.707 174.700 0.011 0.000 1.092 165 T CA -0.547 61.560 62.100 0.011 0.000 1.008 165 T CB 2.397 71.273 68.868 0.013 0.000 1.102 165 T HN 0.026 nan 8.240 nan 0.000 0.469 166 A N 1.732 124.558 122.820 0.010 0.000 1.930 166 A HA 0.013 4.333 4.320 -0.001 0.000 0.217 166 A C 1.922 179.512 177.584 0.010 0.000 1.175 166 A CA 1.283 53.325 52.037 0.009 0.000 0.627 166 A CB -0.185 18.820 19.000 0.008 0.000 0.815 166 A HN 0.714 nan 8.150 nan 0.000 0.443 167 K N -1.344 119.062 120.400 0.010 0.000 2.350 167 K HA 0.310 4.630 4.320 -0.001 0.000 0.196 167 K C -0.258 176.350 176.600 0.013 0.000 1.084 167 K CA -0.259 56.035 56.287 0.011 0.000 0.967 167 K CB 0.107 32.613 32.500 0.010 0.000 0.950 167 K HN 0.336 nan 8.250 nan 0.000 0.512 168 L N 4.660 125.892 121.223 0.014 0.000 2.534 168 L HA 0.052 4.392 4.340 -0.001 0.000 0.271 168 L C -2.038 174.843 176.870 0.018 0.000 1.178 168 L CA -1.416 53.434 54.840 0.017 0.000 0.907 168 L CB 0.080 42.150 42.059 0.019 0.000 1.164 168 L HN 0.020 nan 8.230 nan 0.000 0.482 169 P HA 0.180 nan 4.420 nan 0.000 0.279 169 P C -1.026 176.288 177.300 0.022 0.000 1.276 169 P CA -0.724 62.388 63.100 0.019 0.000 0.801 169 P CB 1.106 32.817 31.700 0.018 0.000 1.127 170 S N -0.622 115.092 115.700 0.023 0.000 2.489 170 S HA 0.422 4.891 4.470 -0.001 0.000 0.277 170 S C 0.044 174.663 174.600 0.030 0.000 1.230 170 S CA -0.587 57.629 58.200 0.028 0.000 1.053 170 S CB 0.482 63.698 63.200 0.027 0.000 0.955 170 S HN 0.333 nan 8.310 nan 0.000 0.488 171 V N 2.180 122.116 119.914 0.036 0.000 2.994 171 V HA 0.514 4.633 4.120 -0.001 0.000 0.318 171 V C -0.425 175.698 176.094 0.048 0.000 1.085 171 V CA -0.954 61.369 62.300 0.038 0.000 0.998 171 V CB 2.105 33.952 31.823 0.039 0.000 1.063 171 V HN 1.044 nan 8.190 nan 0.000 0.447 172 E N 2.710 122.938 120.200 0.046 0.000 2.204 172 E HA 0.430 4.780 4.350 -0.001 0.000 0.276 172 E C -0.852 175.788 176.600 0.066 0.000 0.974 172 E CA -0.597 55.838 56.400 0.058 0.000 0.815 172 E CB 1.458 31.183 29.700 0.042 0.000 1.119 172 E HN 0.393 nan 8.360 nan 0.000 0.393 173 I N 5.632 126.265 120.570 0.106 0.000 2.311 173 I HA 0.098 4.268 4.170 -0.001 0.000 0.297 173 I C 0.069 176.239 176.117 0.088 0.000 1.131 173 I CA 0.032 61.410 61.300 0.131 0.000 1.289 173 I CB -1.334 36.827 38.000 0.269 0.000 1.446 173 I HN 0.436 nan 8.210 nan 0.000 0.524 174 I N 3.609 124.189 120.570 0.017 0.000 2.957 174 I HA 0.463 4.633 4.170 -0.001 0.000 0.310 174 I C -0.245 175.749 176.117 -0.205 0.000 1.063 174 I CA -1.244 60.019 61.300 -0.062 0.000 1.033 174 I CB 2.076 40.038 38.000 -0.064 0.000 1.230 174 I HN 0.381 nan 8.210 nan 0.000 0.447 175 K N 3.383 123.588 120.400 -0.324 0.000 2.294 175 K HA 0.243 4.562 4.320 -0.001 0.000 0.288 175 K C -0.483 175.755 176.600 -0.603 0.000 1.072 175 K CA -0.016 55.850 56.287 -0.701 0.000 0.960 175 K CB -0.029 32.191 32.500 -0.467 0.000 1.043 175 K HN 0.765 nan 8.250 nan 0.000 0.455 176 T N 3.080 117.198 114.554 -0.728 0.000 2.909 176 T HA 0.141 4.491 4.350 -0.001 0.000 0.289 176 T C 0.623 175.236 174.700 -0.144 0.000 1.005 176 T CA -0.724 61.206 62.100 -0.282 0.000 1.084 176 T CB 1.254 70.094 68.868 -0.047 0.000 0.975 176 T HN 0.514 nan 8.240 nan 0.000 0.509 177 E N 0.333 120.544 120.200 0.019 0.000 2.562 177 E HA 0.165 4.514 4.350 -0.001 0.000 0.214 177 E C 0.358 177.023 176.600 0.108 0.000 0.979 177 E CA -0.014 56.446 56.400 0.100 0.000 1.002 177 E CB 0.859 30.570 29.700 0.019 0.000 1.048 177 E HN 0.461 nan 8.360 nan 0.000 0.488 178 S N 0.532 116.285 115.700 0.088 0.000 2.536 178 S HA 0.320 4.789 4.470 -0.001 0.000 0.298 178 S C 0.903 175.481 174.600 -0.038 0.000 1.083 178 S CA -0.538 57.659 58.200 -0.004 0.000 0.995 178 S CB 1.831 65.029 63.200 -0.004 0.000 1.058 178 S HN -0.036 nan 8.310 nan 0.000 0.488 179 V N 2.497 122.303 119.914 -0.179 0.000 2.992 179 V HA 0.388 4.507 4.120 -0.001 0.000 0.250 179 V C 0.536 176.597 176.094 -0.054 0.000 1.090 179 V CA 0.413 62.605 62.300 -0.180 0.000 1.101 179 V CB -0.195 31.435 31.823 -0.321 0.000 0.743 179 V HN 0.549 nan 8.190 nan 0.000 0.468 180 V N 3.364 123.249 119.914 -0.048 0.000 2.326 180 V HA 0.594 4.713 4.120 -0.001 0.000 0.249 180 V C 1.142 177.234 176.094 -0.003 0.000 1.114 180 V CA 0.495 62.782 62.300 -0.021 0.000 1.028 180 V CB -0.364 31.444 31.823 -0.025 0.000 1.170 180 V HN 0.516 nan 8.190 nan 0.000 0.494 181 G N 4.241 113.048 108.800 0.011 0.000 2.370 181 G HA2 0.360 4.319 3.960 -0.001 0.000 0.272 181 G HA3 0.360 4.319 3.960 -0.001 0.000 0.272 181 G C 0.433 175.341 174.900 0.013 0.000 1.208 181 G CA -0.580 44.532 45.100 0.019 0.000 0.856 181 G HN 0.678 nan 8.290 nan 0.000 0.500 182 R N 1.070 121.576 120.500 0.010 0.000 2.696 182 R HA 0.309 4.648 4.340 -0.001 0.000 0.355 182 R C 0.187 176.492 176.300 0.009 0.000 1.138 182 R CA -0.089 56.016 56.100 0.008 0.000 1.059 182 R CB 0.634 30.937 30.300 0.004 0.000 1.380 182 R HN 0.438 nan 8.270 nan 0.000 0.578 183 S N -1.572 114.135 115.700 0.013 0.000 2.565 183 S HA 0.182 4.651 4.470 -0.001 0.000 0.269 183 S C 0.818 175.429 174.600 0.018 0.000 1.153 183 S CA -0.596 57.612 58.200 0.014 0.000 0.835 183 S CB 1.724 64.932 63.200 0.013 0.000 1.122 183 S HN 0.092 nan 8.310 nan 0.000 0.462 184 T N 3.083 117.648 114.554 0.018 0.000 2.788 184 T HA -0.019 4.331 4.350 -0.001 0.000 0.268 184 T C 1.813 176.529 174.700 0.025 0.000 1.044 184 T CA 1.657 63.769 62.100 0.021 0.000 1.139 184 T CB -0.409 68.470 68.868 0.018 0.000 0.867 184 T HN 0.571 nan 8.240 nan 0.000 0.454 185 I N 1.025 121.609 120.570 0.023 0.000 2.179 185 I HA -0.165 4.004 4.170 -0.001 0.000 0.242 185 I C 2.664 178.800 176.117 0.032 0.000 1.088 185 I CA 1.452 62.768 61.300 0.026 0.000 1.357 185 I CB -0.291 37.721 38.000 0.020 0.000 1.051 185 I HN 0.268 nan 8.210 nan 0.000 0.409 186 E N 0.116 120.334 120.200 0.029 0.000 2.110 186 E HA -0.180 4.170 4.350 -0.001 0.000 0.193 186 E C 2.311 178.942 176.600 0.052 0.000 0.988 186 E CA 1.460 57.882 56.400 0.036 0.000 0.804 186 E CB -0.057 29.660 29.700 0.027 0.000 0.745 186 E HN 0.349 nan 8.360 nan 0.000 0.458 187 S N 0.657 116.384 115.700 0.045 0.000 2.368 187 S HA -0.140 4.330 4.470 -0.001 0.000 0.225 187 S C 1.990 176.630 174.600 0.066 0.000 1.030 187 S CA 0.850 59.081 58.200 0.052 0.000 0.999 187 S CB -0.147 63.076 63.200 0.038 0.000 0.844 187 S HN 0.211 nan 8.310 nan 0.000 0.459 188 I N 1.302 121.907 120.570 0.059 0.000 2.202 188 I HA -0.217 3.952 4.170 -0.001 0.000 0.242 188 I C 2.625 178.793 176.117 0.085 0.000 1.091 188 I CA 1.220 62.558 61.300 0.064 0.000 1.368 188 I CB -0.393 37.637 38.000 0.049 0.000 1.058 188 I HN 0.302 nan 8.210 nan 0.000 0.410 189 Q N 0.183 120.032 119.800 0.081 0.000 2.167 189 Q HA -0.130 4.209 4.340 -0.001 0.000 0.202 189 Q C 2.348 178.440 176.000 0.154 0.000 0.970 189 Q CA 1.615 57.473 55.803 0.093 0.000 0.855 189 Q CB -0.007 28.762 28.738 0.052 0.000 0.911 189 Q HN 0.420 nan 8.270 nan 0.000 0.438 190 S N -0.090 115.716 115.700 0.177 0.000 2.414 190 S HA -0.033 4.436 4.470 -0.001 0.000 0.227 190 S C 1.796 176.602 174.600 0.345 0.000 1.022 190 S CA 0.825 59.210 58.200 0.308 0.000 0.958 190 S CB -0.111 63.210 63.200 0.201 0.000 0.797 190 S HN 0.589 nan 8.310 nan 0.000 0.493 191 G N 1.701 110.626 108.800 0.209 0.000 2.404 191 G HA2 -0.120 3.839 3.960 -0.001 0.000 0.214 191 G HA3 -0.120 3.839 3.960 -0.001 0.000 0.214 191 G C 1.419 176.423 174.900 0.173 0.000 1.189 191 G CA 0.967 46.171 45.100 0.173 0.000 0.789 191 G HN 0.546 nan 8.290 nan 0.000 0.533 192 V N -2.173 117.831 119.914 0.149 0.000 3.592 192 V HA 0.258 4.377 4.120 -0.001 0.000 0.272 192 V C 1.748 177.946 176.094 0.173 0.000 1.228 192 V CA 0.961 63.334 62.300 0.122 0.000 1.173 192 V CB -0.716 31.151 31.823 0.073 0.000 0.873 192 V HN 0.362 nan 8.190 nan 0.000 0.476 193 Y N -0.167 120.175 120.300 0.070 0.000 2.472 193 Y HA 0.240 4.790 4.550 -0.001 0.000 0.288 193 Y C 2.082 177.977 175.900 -0.008 0.000 1.154 193 Y CA 0.924 59.020 58.100 -0.007 0.000 1.238 193 Y CB 0.195 38.509 38.460 -0.244 0.000 1.287 193 Y HN 0.195 nan 8.280 nan 0.000 0.524 194 Y N -0.169 120.290 120.300 0.265 0.000 2.519 194 Y HA 0.121 4.670 4.550 -0.001 0.000 0.287 194 Y C 2.429 178.381 175.900 0.088 0.000 1.128 194 Y CA 0.933 59.136 58.100 0.172 0.000 1.282 194 Y CB -0.637 37.936 38.460 0.189 0.000 1.027 194 Y HN 0.223 nan 8.280 nan 0.000 0.551 195 G N -0.652 108.266 108.800 0.196 0.000 2.402 195 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.216 195 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.216 195 G C 1.828 176.759 174.900 0.052 0.000 1.162 195 G CA 1.188 46.353 45.100 0.110 0.000 0.777 195 G HN 0.334 nan 8.290 nan 0.000 0.539 196 V N 0.627 120.555 119.914 0.024 0.000 2.488 196 V HA 0.084 4.203 4.120 -0.001 0.000 0.246 196 V C 2.408 178.429 176.094 -0.121 0.000 1.046 196 V CA 1.254 63.529 62.300 -0.043 0.000 1.053 196 V CB -0.126 31.670 31.823 -0.045 0.000 0.679 196 V HN 0.310 nan 8.190 nan 0.000 0.458 197 L N 0.648 121.794 121.223 -0.129 0.000 2.079 197 L HA -0.087 4.252 4.340 -0.001 0.000 0.210 197 L C 2.331 179.214 176.870 0.022 0.000 1.081 197 L CA 2.501 57.295 54.840 -0.076 0.000 0.752 197 L CB -1.328 40.715 42.059 -0.026 0.000 0.896 197 L HN 0.491 nan 8.230 nan 0.000 0.433 198 G N -1.229 107.604 108.800 0.055 0.000 2.403 198 G HA2 -0.154 3.805 3.960 -0.001 0.000 0.216 198 G HA3 -0.154 3.805 3.960 -0.001 0.000 0.216 198 G C 1.686 176.590 174.900 0.007 0.000 1.154 198 G CA 0.677 45.809 45.100 0.053 0.000 0.784 198 G HN 0.557 nan 8.290 nan 0.000 0.538 199 A N 0.316 123.129 122.820 -0.011 0.000 1.877 199 A HA -0.077 4.243 4.320 -0.001 0.000 0.216 199 A C 2.586 180.109 177.584 -0.102 0.000 1.186 199 A CA 1.787 53.789 52.037 -0.058 0.000 0.620 199 A CB -1.107 17.870 19.000 -0.038 0.000 0.822 199 A HN 0.404 nan 8.150 nan 0.000 0.443 200 C N -0.611 118.692 119.300 0.006 0.000 2.398 200 C HA -0.134 4.325 4.460 -0.001 0.000 0.276 200 C C 2.722 177.741 174.990 0.048 0.000 1.222 200 C CA 1.454 60.545 59.018 0.122 0.000 1.746 200 C CB -1.178 26.663 27.740 0.168 0.000 2.039 200 C HN 0.628 nan 8.230 nan 0.000 0.470 201 K N 0.404 120.825 120.400 0.035 0.000 2.063 201 K HA -0.211 4.108 4.320 -0.001 0.000 0.208 201 K C 2.029 178.637 176.600 0.013 0.000 1.048 201 K CA 1.892 58.203 56.287 0.041 0.000 0.928 201 K CB -0.213 32.315 32.500 0.047 0.000 0.713 201 K HN 0.475 nan 8.250 nan 0.000 0.442 202 E N 1.120 121.302 120.200 -0.031 0.000 2.047 202 E HA -0.119 4.230 4.350 -0.001 0.000 0.191 202 E C 1.778 178.321 176.600 -0.095 0.000 0.987 202 E CA 1.129 57.495 56.400 -0.056 0.000 0.799 202 E CB -0.139 29.517 29.700 -0.073 0.000 0.752 202 E HN 0.180 nan 8.360 nan 0.000 0.449 203 L N 0.122 121.219 121.223 -0.209 0.000 2.201 203 L HA -0.084 4.255 4.340 -0.001 0.000 0.212 203 L C 2.392 179.165 176.870 -0.162 0.000 1.105 203 L CA 0.594 55.231 54.840 -0.337 0.000 0.775 203 L CB -0.290 41.241 42.059 -0.880 0.000 0.913 203 L HN 0.230 nan 8.230 nan 0.000 0.440 204 I N 0.030 120.580 120.570 -0.034 0.000 2.113 204 I HA -0.352 3.817 4.170 -0.001 0.000 0.238 204 I C 2.751 178.971 176.117 0.171 0.000 1.070 204 I CA 1.830 63.188 61.300 0.098 0.000 1.332 204 I CB -0.232 37.839 38.000 0.118 0.000 1.044 204 I HN 0.390 nan 8.210 nan 0.000 0.402 205 Q N 0.192 120.097 119.800 0.175 0.000 2.230 205 Q HA -0.129 4.211 4.340 -0.001 0.000 0.202 205 Q C 2.165 178.343 176.000 0.295 0.000 0.963 205 Q CA 0.850 56.845 55.803 0.320 0.000 0.866 205 Q CB -0.227 28.624 28.738 0.188 0.000 0.931 205 Q HN 0.270 nan 8.270 nan 0.000 0.452 206 R N 0.810 121.369 120.500 0.100 0.000 2.066 206 R HA 0.020 4.359 4.340 -0.001 0.000 0.232 206 R C 2.193 178.533 176.300 0.066 0.000 1.131 206 R CA 1.369 57.491 56.100 0.037 0.000 0.955 206 R CB -0.552 29.719 30.300 -0.048 0.000 0.851 206 R HN 0.426 nan 8.270 nan 0.000 0.432 207 I N -0.569 120.037 120.570 0.059 0.000 2.193 207 I HA -0.258 3.912 4.170 -0.001 0.000 0.240 207 I C 2.586 178.747 176.117 0.074 0.000 1.084 207 I CA 1.086 62.394 61.300 0.013 0.000 1.365 207 I CB -0.643 37.364 38.000 0.012 0.000 1.064 207 I HN 0.315 nan 8.210 nan 0.000 0.410 208 H N 0.355 119.493 119.070 0.114 0.000 2.400 208 H HA -0.290 4.265 4.556 -0.001 0.000 0.295 208 H C 2.044 177.332 175.328 -0.068 0.000 1.118 208 H CA 2.292 58.414 56.048 0.124 0.000 1.256 208 H CB 0.107 29.876 29.762 0.011 0.000 1.365 208 H HN 0.478 nan 8.280 nan 0.000 0.502 209 H N -1.096 117.958 119.070 -0.027 0.000 2.476 209 H HA 0.055 4.611 4.556 -0.001 0.000 0.292 209 H C 2.340 177.614 175.328 -0.089 0.000 1.019 209 H CA 0.826 56.803 56.048 -0.119 0.000 1.330 209 H CB 0.233 29.933 29.762 -0.103 0.000 1.451 209 H HN 0.456 nan 8.280 nan 0.000 0.535 210 E N 0.794 121.003 120.200 0.015 0.000 2.051 210 E HA -0.055 4.294 4.350 -0.001 0.000 0.189 210 E C 2.098 178.614 176.600 -0.140 0.000 0.979 210 E CA 0.837 57.203 56.400 -0.056 0.000 0.803 210 E CB 0.036 29.697 29.700 -0.065 0.000 0.761 210 E HN 0.397 nan 8.360 nan 0.000 0.451 211 A N -0.029 122.624 122.820 -0.278 0.000 1.903 211 A HA 0.040 4.360 4.320 -0.001 0.000 0.213 211 A C 1.346 178.634 177.584 -0.493 0.000 1.185 211 A CA 0.636 52.358 52.037 -0.526 0.000 0.628 211 A CB -0.253 18.180 19.000 -0.944 0.000 0.830 211 A HN 0.353 nan 8.150 nan 0.000 0.446 212 F N -0.401 119.549 119.950 -0.001 0.000 2.698 212 F HA 0.213 4.739 4.527 -0.001 0.000 0.304 212 F C 0.434 176.193 175.800 -0.068 0.000 1.108 212 F CA -0.369 57.632 58.000 0.001 0.000 1.263 212 F CB 0.294 39.334 39.000 0.066 0.000 1.013 212 F HN 0.139 nan 8.300 nan 0.000 0.532 213 N N 0.716 119.429 118.700 0.022 0.000 2.693 213 N HA -0.231 4.508 4.740 -0.001 0.000 0.249 213 N C 1.329 176.774 175.510 -0.108 0.000 1.119 213 N CA 1.156 54.194 53.050 -0.021 0.000 0.717 213 N CB -1.658 36.838 38.487 0.016 0.000 1.071 213 N HN 0.672 nan 8.380 nan 0.000 0.555 214 G N -1.268 107.319 108.800 -0.356 0.000 2.148 214 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.254 214 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.254 214 G C 0.063 174.729 174.900 -0.390 0.000 0.981 214 G CA 0.574 45.259 45.100 -0.692 0.000 0.670 214 G HN 0.523 nan 8.290 nan 0.000 0.528 215 D N 0.138 120.461 120.400 -0.128 0.000 2.356 215 D HA 0.373 5.013 4.640 -0.001 0.000 0.258 215 D C 1.030 177.428 176.300 0.162 0.000 1.279 215 D CA 0.134 54.148 54.000 0.024 0.000 1.016 215 D CB 0.184 41.005 40.800 0.034 0.000 1.107 215 D HN 0.306 nan 8.370 nan 0.000 0.544 216 Q N -0.296 119.534 119.800 0.050 0.000 2.314 216 Q HA 0.484 4.823 4.340 -0.001 0.000 0.258 216 Q C -0.209 175.731 176.000 -0.100 0.000 0.954 216 Q CA 0.042 55.848 55.803 0.004 0.000 0.890 216 Q CB 0.958 29.673 28.738 -0.039 0.000 1.210 216 Q HN 0.322 nan 8.270 nan 0.000 0.410 217 I N -1.656 118.813 120.570 -0.168 0.000 3.174 217 I HA 0.707 4.877 4.170 -0.001 0.000 0.313 217 I C -1.376 174.619 176.117 -0.203 0.000 1.155 217 I CA -1.510 59.630 61.300 -0.267 0.000 0.977 217 I CB 1.537 39.330 38.000 -0.345 0.000 1.248 217 I HN 0.340 nan 8.210 nan 0.000 0.453 218 L N 2.884 123.993 121.223 -0.191 0.000 2.381 218 L HA 0.639 4.978 4.340 -0.001 0.000 0.268 218 L C -1.084 175.721 176.870 -0.107 0.000 0.997 218 L CA -0.289 54.458 54.840 -0.154 0.000 0.818 218 L CB 2.032 43.969 42.059 -0.203 0.000 1.310 218 L HN 0.500 nan 8.230 nan 0.000 0.416 219 I N 4.646 125.185 120.570 -0.051 0.000 2.382 219 I HA 0.375 4.544 4.170 -0.001 0.000 0.286 219 I C -1.022 175.128 176.117 0.055 0.000 1.002 219 I CA -0.505 60.812 61.300 0.028 0.000 1.135 219 I CB 1.546 39.603 38.000 0.095 0.000 1.288 219 I HN 0.286 nan 8.210 nan 0.000 0.448 220 L N 6.055 127.288 121.223 0.017 0.000 2.282 220 L HA 0.710 5.049 4.340 -0.001 0.000 0.288 220 L C 0.181 177.004 176.870 -0.079 0.000 1.033 220 L CA -0.011 54.829 54.840 0.001 0.000 0.807 220 L CB 1.615 43.690 42.059 0.026 0.000 1.209 220 L HN 0.715 nan 8.230 nan 0.000 0.423 221 A N 2.665 125.341 122.820 -0.239 0.000 2.317 221 A HA 0.822 5.142 4.320 -0.001 0.000 0.327 221 A C -0.231 177.257 177.584 -0.160 0.000 1.178 221 A CA -0.320 51.507 52.037 -0.349 0.000 0.817 221 A CB 1.383 19.735 19.000 -1.080 0.000 1.189 221 A HN 0.589 nan 8.150 nan 0.000 0.489 222 T N 0.237 114.765 114.554 -0.043 0.000 2.812 222 T HA 0.778 5.128 4.350 -0.001 0.000 0.294 222 T C -0.060 174.680 174.700 0.067 0.000 1.159 222 T CA 0.833 62.937 62.100 0.006 0.000 1.008 222 T CB 1.327 70.204 68.868 0.014 0.000 1.289 222 T HN 2.681 nan 8.240 nan 0.000 0.514 223 G N -0.269 108.554 108.800 0.039 0.000 2.661 223 G HA2 0.199 4.158 3.960 -0.001 0.000 0.685 223 G HA3 0.199 4.158 3.960 -0.001 0.000 0.685 223 G C 0.674 175.577 174.900 0.005 0.000 1.298 223 G CA 0.065 45.196 45.100 0.052 0.000 0.855 223 G HN 1.346 nan 8.290 nan 0.000 0.560 224 G N -1.234 107.523 108.800 -0.071 0.000 2.712 224 G HA2 0.323 4.282 3.960 -0.001 0.000 0.212 224 G HA3 0.323 4.282 3.960 -0.001 0.000 0.212 224 G C 1.158 175.862 174.900 -0.328 0.000 1.142 224 G CA 1.199 46.144 45.100 -0.259 0.000 0.789 224 G HN 0.507 nan 8.290 nan 0.000 0.535 225 F N 0.587 120.570 119.950 0.054 0.000 2.695 225 F HA 0.382 4.909 4.527 -0.001 0.000 0.303 225 F C 2.467 178.168 175.800 -0.165 0.000 1.091 225 F CA 0.095 58.116 58.000 0.034 0.000 1.300 225 F CB 0.598 39.717 39.000 0.197 0.000 1.071 225 F HN 0.164 nan 8.300 nan 0.000 0.578 226 A N -0.355 122.424 122.820 -0.069 0.000 1.972 226 A HA -0.142 4.177 4.320 -0.001 0.000 0.219 226 A C 2.299 179.835 177.584 -0.081 0.000 1.169 226 A CA 1.940 53.790 52.037 -0.312 0.000 0.635 226 A CB -0.762 18.184 19.000 -0.090 0.000 0.810 226 A HN 0.266 nan 8.150 nan 0.000 0.446 227 S N -0.032 115.649 115.700 -0.032 0.000 2.423 227 S HA -0.042 4.427 4.470 -0.001 0.000 0.231 227 S C 1.644 176.222 174.600 -0.037 0.000 1.014 227 S CA 1.108 59.312 58.200 0.006 0.000 0.965 227 S CB -0.383 62.801 63.200 -0.027 0.000 0.785 227 S HN 0.540 nan 8.310 nan 0.000 0.495 228 L N -0.337 120.806 121.223 -0.134 0.000 2.201 228 L HA 0.003 4.343 4.340 -0.001 0.000 0.212 228 L C 0.861 177.465 176.870 -0.442 0.000 1.105 228 L CA 1.040 55.694 54.840 -0.310 0.000 0.775 228 L CB -0.317 41.475 42.059 -0.445 0.000 0.913 228 L HN 0.302 nan 8.230 nan 0.000 0.440 229 F N -1.496 118.418 119.950 -0.060 0.000 2.684 229 F HA 0.082 4.609 4.527 -0.001 0.000 0.298 229 F C 1.525 177.277 175.800 -0.080 0.000 1.120 229 F CA -0.301 57.661 58.000 -0.063 0.000 1.332 229 F CB -0.201 38.712 39.000 -0.146 0.000 0.986 229 F HN -0.056 nan 8.300 nan 0.000 0.524 230 D N 1.437 121.863 120.400 0.042 0.000 2.183 230 D HA -0.163 4.476 4.640 -0.001 0.000 0.203 230 D C 2.153 178.370 176.300 -0.139 0.000 0.969 230 D CA 1.255 55.207 54.000 -0.081 0.000 0.842 230 D CB 0.249 41.066 40.800 0.027 0.000 0.957 230 D HN 0.304 nan 8.370 nan 0.000 0.484 231 K N -0.263 120.100 120.400 -0.061 0.000 2.418 231 K HA 0.023 4.342 4.320 -0.001 0.000 0.195 231 K C 1.483 178.064 176.600 -0.032 0.000 1.035 231 K CA 0.710 56.971 56.287 -0.044 0.000 1.003 231 K CB -0.009 32.481 32.500 -0.016 0.000 0.793 231 K HN -0.005 nan 8.250 nan 0.000 0.494 232 Q N 0.766 120.553 119.800 -0.020 0.000 2.451 232 Q HA 0.097 4.436 4.340 -0.001 0.000 0.206 232 Q C 0.674 176.661 176.000 -0.022 0.000 0.947 232 Q CA 0.897 56.715 55.803 0.025 0.000 0.937 232 Q CB 0.151 28.953 28.738 0.106 0.000 1.025 232 Q HN 0.600 nan 8.270 nan 0.000 0.511 233 G N 1.992 110.729 108.800 -0.105 0.000 2.298 233 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.287 233 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.287 233 G C 0.302 175.140 174.900 -0.103 0.000 1.075 233 G CA 0.400 45.429 45.100 -0.119 0.000 0.960 233 G HN 0.338 nan 8.290 nan 0.000 0.502 234 L N -0.723 120.396 121.223 -0.173 0.000 2.357 234 L HA 0.449 4.788 4.340 -0.001 0.000 0.211 234 L C 1.015 177.926 176.870 0.069 0.000 1.075 234 L CA 1.194 56.024 54.840 -0.016 0.000 0.830 234 L CB -0.204 41.919 42.059 0.106 0.000 0.996 234 L HN 0.678 nan 8.230 nan 0.000 0.467 235 Y N -5.213 115.113 120.300 0.043 0.000 2.625 235 Y HA 0.474 5.024 4.550 -0.001 0.000 0.338 235 Y C 0.437 176.309 175.900 -0.047 0.000 1.123 235 Y CA -1.228 56.882 58.100 0.017 0.000 1.046 235 Y CB 0.169 38.669 38.460 0.065 0.000 1.299 235 Y HN -0.225 nan 8.280 nan 0.000 0.464 236 D N -0.212 120.254 120.400 0.109 0.000 2.216 236 D HA 0.018 4.657 4.640 -0.001 0.000 0.208 236 D C -0.391 175.735 176.300 -0.290 0.000 0.960 236 D CA 1.488 55.407 54.000 -0.135 0.000 0.861 236 D CB 0.134 40.843 40.800 -0.151 0.000 0.985 236 D HN 0.658 nan 8.370 nan 0.000 0.493 237 H N -0.797 118.377 119.070 0.175 0.000 2.771 237 H HA 0.417 4.973 4.556 -0.001 0.000 0.361 237 H C -0.853 174.576 175.328 0.168 0.000 1.108 237 H CA -0.565 55.579 56.048 0.161 0.000 1.201 237 H CB 2.460 32.245 29.762 0.038 0.000 1.681 237 H HN -0.158 nan 8.280 nan 0.000 0.534 238 L N 4.163 125.557 121.223 0.284 0.000 2.264 238 L HA 0.417 4.757 4.340 -0.001 0.000 0.287 238 L C -1.017 175.932 176.870 0.133 0.000 1.039 238 L CA -0.863 54.038 54.840 0.100 0.000 0.829 238 L CB 0.346 42.496 42.059 0.151 0.000 1.211 238 L HN 0.449 nan 8.230 nan 0.000 0.427 239 V N 6.987 126.961 119.914 0.101 0.000 2.275 239 V HA 0.260 4.380 4.120 -0.001 0.000 0.272 239 V C -1.659 174.478 176.094 0.072 0.000 1.028 239 V CA -1.070 61.298 62.300 0.113 0.000 0.810 239 V CB 0.994 32.907 31.823 0.149 0.000 1.043 239 V HN 0.661 nan 8.190 nan 0.000 0.453 240 P HA 0.004 nan 4.420 nan 0.000 0.225 240 P C 0.524 177.863 177.300 0.064 0.000 1.156 240 P CA 0.906 64.028 63.100 0.037 0.000 0.787 240 P CB 0.342 32.054 31.700 0.021 0.000 0.802 241 D N -0.996 119.459 120.400 0.092 0.000 2.615 241 D HA 0.096 4.736 4.640 -0.001 0.000 0.236 241 D C 1.382 177.764 176.300 0.136 0.000 1.233 241 D CA -0.224 53.856 54.000 0.133 0.000 0.829 241 D CB 0.120 40.983 40.800 0.105 0.000 1.024 241 D HN 0.033 nan 8.370 nan 0.000 0.490 242 L N 0.398 121.687 121.223 0.110 0.000 2.083 242 L HA -0.124 4.215 4.340 -0.001 0.000 0.209 242 L C 2.125 179.046 176.870 0.086 0.000 1.083 242 L CA 1.350 56.247 54.840 0.096 0.000 0.752 242 L CB -0.273 41.836 42.059 0.084 0.000 0.899 242 L HN -0.039 nan 8.230 nan 0.000 0.433 243 V N -0.658 119.312 119.914 0.093 0.000 2.407 243 V HA -0.256 3.863 4.120 -0.001 0.000 0.248 243 V C 2.335 178.473 176.094 0.073 0.000 1.055 243 V CA 1.938 64.285 62.300 0.078 0.000 1.049 243 V CB -0.147 31.729 31.823 0.088 0.000 0.662 243 V HN 0.463 nan 8.190 nan 0.000 0.455 244 L N -0.842 120.448 121.223 0.113 0.000 2.156 244 L HA -0.164 4.175 4.340 -0.001 0.000 0.208 244 L C 2.615 179.574 176.870 0.149 0.000 1.095 244 L CA 1.413 56.340 54.840 0.145 0.000 0.770 244 L CB -0.540 41.621 42.059 0.170 0.000 0.914 244 L HN 0.378 nan 8.230 nan 0.000 0.439 245 Q N -0.114 119.771 119.800 0.141 0.000 2.084 245 Q HA -0.164 4.176 4.340 -0.001 0.000 0.202 245 Q C 2.277 178.191 176.000 -0.143 0.000 0.978 245 Q CA 1.618 57.412 55.803 -0.015 0.000 0.844 245 Q CB -0.353 28.417 28.738 0.052 0.000 0.898 245 Q HN 0.593 nan 8.270 nan 0.000 0.426 246 G N 0.617 109.378 108.800 -0.064 0.000 2.421 246 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.217 246 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.217 246 G C 1.365 176.222 174.900 -0.071 0.000 1.143 246 G CA 0.517 45.573 45.100 -0.073 0.000 0.784 246 G HN 0.248 nan 8.290 nan 0.000 0.541 247 I N -0.203 120.339 120.570 -0.047 0.000 2.439 247 I HA -0.025 4.145 4.170 -0.001 0.000 0.251 247 I C 2.712 178.793 176.117 -0.060 0.000 1.139 247 I CA 0.688 61.995 61.300 0.011 0.000 1.438 247 I CB -0.216 37.800 38.000 0.028 0.000 1.085 247 I HN 0.036 nan 8.210 nan 0.000 0.427 248 R N 0.875 121.226 120.500 -0.249 0.000 2.066 248 R HA -0.135 4.204 4.340 -0.001 0.000 0.232 248 R C 2.293 178.381 176.300 -0.353 0.000 1.131 248 R CA 1.362 57.218 56.100 -0.407 0.000 0.955 248 R CB -0.071 29.720 30.300 -0.850 0.000 0.851 248 R HN 0.205 nan 8.270 nan 0.000 0.432 249 L N 0.513 121.532 121.223 -0.340 0.000 2.093 249 L HA -0.048 4.291 4.340 -0.001 0.000 0.208 249 L C 2.404 179.115 176.870 -0.266 0.000 1.085 249 L CA 1.918 56.557 54.840 -0.335 0.000 0.755 249 L CB -1.169 40.655 42.059 -0.391 0.000 0.904 249 L HN 0.229 nan 8.230 nan 0.000 0.435 250 A N -1.012 121.687 122.820 -0.202 0.000 1.969 250 A HA -0.033 4.287 4.320 -0.001 0.000 0.218 250 A C 2.477 179.721 177.584 -0.566 0.000 1.169 250 A CA 1.391 53.319 52.037 -0.181 0.000 0.635 250 A CB -0.578 18.460 19.000 0.064 0.000 0.810 250 A HN 0.378 nan 8.150 nan 0.000 0.445 251 A N -0.311 122.130 122.820 -0.631 0.000 1.877 251 A HA -0.120 4.199 4.320 -0.001 0.000 0.216 251 A C 2.219 179.431 177.584 -0.621 0.000 1.186 251 A CA 1.806 53.264 52.037 -0.965 0.000 0.620 251 A CB -0.525 18.233 19.000 -0.402 0.000 0.822 251 A HN 0.498 nan 8.150 nan 0.000 0.443 252 M N -1.194 118.170 119.600 -0.393 0.000 2.296 252 M HA -0.056 4.423 4.480 -0.001 0.000 0.265 252 M C 2.162 178.319 176.300 -0.238 0.000 1.064 252 M CA 1.256 56.392 55.300 -0.273 0.000 1.109 252 M CB -0.316 32.148 32.600 -0.227 0.000 1.396 252 M HN 0.397 nan 8.290 nan 0.000 0.430 253 M N -0.512 118.933 119.600 -0.259 0.000 2.476 253 M HA -0.124 4.355 4.480 -0.001 0.000 0.262 253 M C 0.818 176.999 176.300 -0.199 0.000 1.079 253 M CA 0.974 56.160 55.300 -0.190 0.000 1.104 253 M CB -0.144 32.363 32.600 -0.155 0.000 1.409 253 M HN 0.273 nan 8.290 nan 0.000 0.467 254 N N -0.968 117.543 118.700 -0.315 0.000 2.171 254 N HA 0.060 4.799 4.740 -0.001 0.000 0.212 254 N C 0.585 175.968 175.510 -0.211 0.000 1.184 254 N CA 0.134 53.022 53.050 -0.271 0.000 0.888 254 N CB 0.858 39.110 38.487 -0.390 0.000 1.038 254 N HN 0.157 nan 8.380 nan 0.000 0.517 255 T N 0.000 114.426 114.554 -0.213 0.000 3.816 255 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 255 T CA 0.000 62.018 62.100 -0.136 0.000 1.349 255 T CB 0.000 68.787 68.868 -0.134 0.000 0.612 255 T HN 0.000 nan 8.240 nan 0.000 0.658