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 2etj_1_A DATA FIRST_RESID 2 DATA SEQUENCE GIDELYKKEF GIVAGVDEAG RGCLAGPVVA AAVVLEKEIE XXXXXXXXXX DATA SEQUENCE AKRERLLDEI XEKAAVGIGI ASPEEIDLYN IFNATKLAXN RALENLSVKP DATA SEQUENCE SFVLVDGKGI ELSVPGTCLV KGDQKSKLIG AASIVAKVFR DRLXSEFHRX DATA SEQUENCE YPQFSFHKHK GYATKEHLNE IRKNGVLPIH RLSFEPVLEL LTDDLLREFF DATA SEQUENCE EKGLISENRF ERILNLLGAR 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 4.003 3.960 0.072 0.000 0.244 2 G C 0.000 174.926 174.900 0.043 0.000 0.946 2 G CA 0.000 45.117 45.100 0.028 0.000 0.502 3 I N 0.608 121.213 120.570 0.058 0.000 2.454 3 I HA -0.091 4.122 4.170 0.072 0.000 0.254 3 I C 1.973 178.192 176.117 0.170 0.000 1.156 3 I CA 1.350 62.712 61.300 0.103 0.000 1.433 3 I CB 0.267 38.335 38.000 0.112 0.000 1.082 3 I HN 0.009 nan 8.210 nan 0.000 0.432 4 D N 0.796 121.270 120.400 0.123 0.000 2.221 4 D HA -0.190 4.494 4.640 0.072 0.000 0.204 4 D C 2.021 178.404 176.300 0.137 0.000 0.982 4 D CA 0.883 54.967 54.000 0.141 0.000 0.857 4 D CB -0.188 40.652 40.800 0.067 0.000 0.934 4 D HN 0.385 nan 8.370 nan 0.000 0.475 5 E N 0.205 120.452 120.200 0.078 0.000 2.204 5 E HA -0.100 4.294 4.350 0.072 0.000 0.195 5 E C 2.166 178.769 176.600 0.004 0.000 0.990 5 E CA 0.234 56.658 56.400 0.041 0.000 0.821 5 E CB -0.099 29.615 29.700 0.023 0.000 0.750 5 E HN 0.353 nan 8.360 nan 0.000 0.477 6 L N -0.455 120.740 121.223 -0.047 0.000 2.291 6 L HA -0.119 4.264 4.340 0.072 0.000 0.214 6 L C 1.393 178.047 176.870 -0.360 0.000 1.120 6 L CA 1.258 55.955 54.840 -0.238 0.000 0.799 6 L CB -0.581 41.228 42.059 -0.415 0.000 0.925 6 L HN 0.187 nan 8.230 nan 0.000 0.446 7 Y N -1.157 119.076 120.300 -0.110 0.000 2.467 7 Y HA 0.085 4.680 4.550 0.075 0.000 0.250 7 Y C 2.118 178.028 175.900 0.016 0.000 1.155 7 Y CA -0.175 57.769 58.100 -0.260 0.000 1.249 7 Y CB 0.088 38.266 38.460 -0.471 0.000 1.146 7 Y HN -0.074 nan 8.280 nan 0.000 0.524 8 K N 0.655 121.138 120.400 0.137 0.000 2.280 8 K HA -0.091 4.272 4.320 0.072 0.000 0.202 8 K C 1.633 178.306 176.600 0.122 0.000 1.047 8 K CA 1.363 57.718 56.287 0.115 0.000 0.942 8 K CB 0.136 32.677 32.500 0.068 0.000 0.739 8 K HN 0.136 nan 8.250 nan 0.000 0.457 9 K N -1.303 119.184 120.400 0.145 0.000 2.511 9 K HA 0.112 4.475 4.320 0.072 0.000 0.209 9 K C 0.290 176.915 176.600 0.042 0.000 1.301 9 K CA 0.167 56.502 56.287 0.080 0.000 0.967 9 K CB 0.967 33.487 32.500 0.034 0.000 1.109 9 K HN -0.091 nan 8.250 nan 0.000 0.561 10 E N -0.419 119.815 120.200 0.056 0.000 2.583 10 E HA 0.125 4.519 4.350 0.072 0.000 0.213 10 E C -0.252 176.063 176.600 -0.474 0.000 0.989 10 E CA 0.179 56.414 56.400 -0.275 0.000 0.991 10 E CB 0.587 29.986 29.700 -0.502 0.000 1.040 10 E HN 0.147 nan 8.360 nan 0.000 0.481 11 F N -0.066 119.831 119.950 -0.087 0.000 2.817 11 F HA 0.322 4.893 4.527 0.073 0.000 0.319 11 F C 1.361 177.160 175.800 -0.002 0.000 1.136 11 F CA -0.013 57.914 58.000 -0.122 0.000 1.177 11 F CB 0.718 39.545 39.000 -0.289 0.000 1.088 11 F HN 0.019 nan 8.300 nan 0.000 0.520 12 G N 1.553 110.437 108.800 0.140 0.000 2.578 12 G HA2 -0.328 3.675 3.960 0.072 0.000 0.275 12 G HA3 -0.328 3.675 3.960 0.072 0.000 0.275 12 G C 0.032 175.018 174.900 0.144 0.000 1.271 12 G CA -0.415 44.755 45.100 0.118 0.000 0.941 12 G HN 0.165 nan 8.290 nan 0.000 0.564 13 I N 0.648 121.291 120.570 0.122 0.000 2.533 13 I HA 0.305 4.519 4.170 0.072 0.000 0.284 13 I C 0.526 176.729 176.117 0.143 0.000 1.109 13 I CA -0.145 61.220 61.300 0.108 0.000 1.412 13 I CB 0.826 38.873 38.000 0.077 0.000 1.396 13 I HN 0.324 nan 8.210 nan 0.000 0.543 14 V N 6.478 126.469 119.914 0.128 0.000 2.459 14 V HA 0.654 4.817 4.120 0.072 0.000 0.295 14 V C 0.270 176.400 176.094 0.061 0.000 1.029 14 V CA -0.579 61.800 62.300 0.132 0.000 0.874 14 V CB 1.497 33.403 31.823 0.138 0.000 0.985 14 V HN 0.842 nan 8.190 nan 0.000 0.438 15 A N 3.304 126.143 122.820 0.031 0.000 2.340 15 A HA 0.908 5.271 4.320 0.072 0.000 0.331 15 A C 0.255 177.813 177.584 -0.043 0.000 1.140 15 A CA -0.217 51.817 52.037 -0.006 0.000 0.801 15 A CB 1.493 20.487 19.000 -0.009 0.000 1.234 15 A HN 1.061 nan 8.150 nan 0.000 0.469 16 G N -0.228 108.545 108.800 -0.044 0.000 2.371 16 G HA2 0.555 4.559 3.960 0.072 0.000 0.326 16 G HA3 0.555 4.559 3.960 0.072 0.000 0.326 16 G C -1.058 173.808 174.900 -0.056 0.000 1.127 16 G CA -0.362 44.700 45.100 -0.062 0.000 0.885 16 G HN 0.893 nan 8.290 nan 0.000 0.477 17 V N 2.220 122.096 119.914 -0.063 0.000 2.577 17 V HA 0.570 4.733 4.120 0.072 0.000 0.303 17 V C -0.934 175.137 176.094 -0.039 0.000 1.042 17 V CA -0.678 61.593 62.300 -0.049 0.000 0.872 17 V CB 1.805 33.595 31.823 -0.055 0.000 0.998 17 V HN 0.820 nan 8.190 nan 0.000 0.423 18 D N 2.221 122.606 120.400 -0.026 0.000 2.664 18 D HA 0.691 5.374 4.640 0.072 0.000 0.292 18 D C -1.161 175.139 176.300 -0.000 0.000 1.214 18 D CA -0.308 53.684 54.000 -0.013 0.000 0.932 18 D CB 2.804 43.594 40.800 -0.016 0.000 1.420 18 D HN 0.739 nan 8.370 nan 0.000 0.471 19 E N -0.490 119.719 120.200 0.015 0.000 2.416 19 E HA 0.831 5.224 4.350 0.072 0.000 0.273 19 E C -1.671 174.956 176.600 0.044 0.000 0.935 19 E CA -1.115 55.302 56.400 0.029 0.000 0.784 19 E CB 1.539 31.261 29.700 0.036 0.000 1.301 19 E HN 0.376 nan 8.360 nan 0.000 0.454 20 A N 0.049 122.902 122.820 0.055 0.000 2.386 20 A HA 0.759 5.122 4.320 0.072 0.000 0.311 20 A C 0.678 178.310 177.584 0.079 0.000 1.068 20 A CA -0.406 51.683 52.037 0.086 0.000 0.743 20 A CB 0.858 19.910 19.000 0.087 0.000 1.258 20 A HN 1.695 nan 8.150 nan 0.000 0.429 21 G N 1.029 109.895 108.800 0.109 0.000 2.159 21 G HA2 -0.244 3.760 3.960 0.072 0.000 0.227 21 G HA3 -0.244 3.760 3.960 0.072 0.000 0.227 21 G C 1.074 175.970 174.900 -0.007 0.000 0.986 21 G CA 0.726 45.824 45.100 -0.003 0.000 0.651 21 G HN 0.976 nan 8.290 nan 0.000 0.523 22 R N 0.518 121.057 120.500 0.064 0.000 2.105 22 R HA -0.019 4.364 4.340 0.072 0.000 0.239 22 R C 2.496 178.852 176.300 0.094 0.000 1.135 22 R CA 2.196 58.331 56.100 0.059 0.000 0.967 22 R CB -0.582 29.750 30.300 0.054 0.000 0.861 22 R HN 0.489 nan 8.270 nan 0.000 0.442 23 G N -0.513 108.379 108.800 0.154 0.000 3.088 23 G HA2 -0.024 3.979 3.960 0.072 0.000 0.212 23 G HA3 -0.024 3.979 3.960 0.072 0.000 0.212 23 G C 0.063 175.072 174.900 0.182 0.000 1.173 23 G CA -0.312 44.923 45.100 0.226 0.000 0.779 23 G HN 0.317 nan 8.290 nan 0.000 0.540 24 C N -0.113 119.129 119.300 -0.097 0.000 2.580 24 C HA 0.446 4.949 4.460 0.072 0.000 0.371 24 C C 1.965 176.968 174.990 0.021 0.000 1.308 24 C CA -0.572 58.269 59.018 -0.294 0.000 2.428 24 C CB 0.428 27.885 27.740 -0.471 0.000 2.529 24 C HN 0.369 nan 8.230 nan 0.000 0.657 25 L N 2.216 123.479 121.223 0.068 0.000 2.477 25 L HA 0.267 4.651 4.340 0.072 0.000 0.220 25 L C 0.932 177.812 176.870 0.018 0.000 1.106 25 L CA 0.418 55.316 54.840 0.097 0.000 0.851 25 L CB -0.389 41.744 42.059 0.123 0.000 0.994 25 L HN 0.806 nan 8.230 nan 0.000 0.462 26 A N -1.001 121.805 122.820 -0.023 0.000 2.556 26 A HA 0.705 5.068 4.320 0.072 0.000 0.294 26 A C -0.026 177.373 177.584 -0.308 0.000 1.091 26 A CA 0.081 51.972 52.037 -0.243 0.000 0.704 26 A CB 1.305 20.137 19.000 -0.279 0.000 1.300 26 A HN 0.214 nan 8.150 nan 0.000 0.406 27 G N 0.347 108.891 108.800 -0.427 0.000 2.795 27 G HA2 0.047 4.050 3.960 0.072 0.000 0.664 27 G HA3 0.047 4.050 3.960 0.072 0.000 0.664 27 G C -2.867 171.926 174.900 -0.179 0.000 1.381 27 G CA -0.264 44.653 45.100 -0.305 0.000 0.853 27 G HN 0.899 nan 8.290 nan 0.000 0.545 28 P HA 0.477 nan 4.420 nan 0.000 0.277 28 P C -0.054 177.223 177.300 -0.038 0.000 1.271 28 P CA -0.354 62.717 63.100 -0.047 0.000 0.795 28 P CB 1.355 33.059 31.700 0.007 0.000 1.101 29 V N 1.039 120.942 119.914 -0.018 0.000 2.465 29 V HA 0.250 4.413 4.120 0.072 0.000 0.279 29 V C -0.551 175.558 176.094 0.024 0.000 1.045 29 V CA -0.513 61.790 62.300 0.005 0.000 0.938 29 V CB 1.006 32.837 31.823 0.012 0.000 0.986 29 V HN 0.176 nan 8.190 nan 0.000 0.467 30 V N 7.245 127.182 119.914 0.037 0.000 2.384 30 V HA 0.797 4.960 4.120 0.072 0.000 0.287 30 V C 0.409 176.531 176.094 0.046 0.000 1.020 30 V CA -0.110 62.221 62.300 0.053 0.000 0.850 30 V CB 1.224 33.093 31.823 0.078 0.000 0.987 30 V HN 1.117 nan 8.190 nan 0.000 0.436 31 A N 4.063 126.908 122.820 0.042 0.000 2.340 31 A HA 0.979 5.342 4.320 0.072 0.000 0.331 31 A C -0.093 177.504 177.584 0.023 0.000 1.140 31 A CA -0.354 51.699 52.037 0.026 0.000 0.801 31 A CB 1.543 20.555 19.000 0.020 0.000 1.234 31 A HN 1.291 nan 8.150 nan 0.000 0.469 32 A N 0.626 123.444 122.820 -0.004 0.000 2.365 32 A HA 0.839 5.202 4.320 0.072 0.000 0.318 32 A C -0.164 177.405 177.584 -0.024 0.000 1.091 32 A CA 0.010 52.035 52.037 -0.021 0.000 0.763 32 A CB 1.317 20.272 19.000 -0.075 0.000 1.248 32 A HN 2.247 nan 8.150 nan 0.000 0.442 33 A N 1.379 124.189 122.820 -0.017 0.000 2.343 33 A HA 0.715 5.078 4.320 0.072 0.000 0.316 33 A C -1.021 176.551 177.584 -0.019 0.000 1.104 33 A CA -0.473 51.552 52.037 -0.020 0.000 0.768 33 A CB 1.217 20.210 19.000 -0.012 0.000 1.213 33 A HN 1.249 nan 8.150 nan 0.000 0.456 34 V N 2.867 122.767 119.914 -0.024 0.000 2.577 34 V HA 0.445 4.608 4.120 0.072 0.000 0.303 34 V C -0.629 175.459 176.094 -0.010 0.000 1.042 34 V CA -0.543 61.745 62.300 -0.021 0.000 0.872 34 V CB 1.807 33.609 31.823 -0.035 0.000 0.998 34 V HN 0.669 nan 8.190 nan 0.000 0.423 35 V N 6.248 126.162 119.914 0.001 0.000 2.357 35 V HA 0.491 4.655 4.120 0.072 0.000 0.284 35 V C -0.398 175.702 176.094 0.010 0.000 1.018 35 V CA -0.476 61.830 62.300 0.010 0.000 0.841 35 V CB 1.507 33.342 31.823 0.019 0.000 0.991 35 V HN 0.632 nan 8.190 nan 0.000 0.437 36 L N 3.715 124.944 121.223 0.010 0.000 2.296 36 L HA 0.445 4.829 4.340 0.072 0.000 0.286 36 L C 1.174 178.053 176.870 0.016 0.000 1.023 36 L CA 0.371 55.217 54.840 0.010 0.000 0.812 36 L CB 1.711 43.773 42.059 0.005 0.000 1.223 36 L HN 0.787 nan 8.230 nan 0.000 0.421 37 E N 2.880 123.089 120.200 0.016 0.000 2.045 37 E HA 0.037 4.431 4.350 0.072 0.000 0.190 37 E C 0.116 176.725 176.600 0.016 0.000 0.968 37 E CA 0.416 56.826 56.400 0.018 0.000 0.813 37 E CB 0.391 30.102 29.700 0.017 0.000 0.780 37 E HN 0.508 nan 8.360 nan 0.000 0.455 38 K N 1.399 121.806 120.400 0.012 0.000 2.138 38 K HA 0.115 4.478 4.320 0.072 0.000 0.251 38 K C -0.251 176.354 176.600 0.010 0.000 1.015 38 K CA -0.405 55.888 56.287 0.011 0.000 0.917 38 K CB 0.753 33.259 32.500 0.009 0.000 1.021 38 K HN 0.052 nan 8.250 nan 0.000 0.485 39 E N 1.699 121.904 120.200 0.009 0.000 2.360 39 E HA 0.129 4.522 4.350 0.072 0.000 0.269 39 E C -0.279 176.325 176.600 0.006 0.000 1.022 39 E CA 0.285 56.690 56.400 0.008 0.000 0.887 39 E CB 0.593 30.298 29.700 0.008 0.000 0.990 39 E HN 0.353 nan 8.360 nan 0.000 0.426 40 I N 1.473 122.045 120.570 0.004 0.000 2.534 40 I HA 0.212 4.426 4.170 0.072 0.000 0.288 40 I C 0.640 176.758 176.117 0.002 0.000 1.077 40 I CA -0.631 60.670 61.300 0.002 0.000 1.051 40 I CB 1.773 39.773 38.000 -0.001 0.000 1.234 40 I HN 0.465 nan 8.210 nan 0.000 0.425 53 K N 0.481 120.884 120.400 0.006 0.000 2.283 53 K HA -0.032 4.332 4.320 0.072 0.000 0.202 53 K C 1.798 178.398 176.600 0.001 0.000 1.048 53 K CA 1.596 57.885 56.287 0.003 0.000 0.948 53 K CB -0.563 31.938 32.500 0.002 0.000 0.742 53 K HN 0.679 nan 8.250 nan 0.000 0.458 54 R N -0.217 120.284 120.500 0.002 0.000 2.080 54 R HA -0.147 4.237 4.340 0.072 0.000 0.236 54 R C 2.396 178.696 176.300 -0.001 0.000 1.137 54 R CA 1.784 57.883 56.100 -0.002 0.000 0.943 54 R CB -0.214 30.087 30.300 0.002 0.000 0.846 54 R HN 0.555 nan 8.270 nan 0.000 0.431 55 E N -0.022 120.184 120.200 0.011 0.000 2.150 55 E HA -0.161 4.233 4.350 0.072 0.000 0.193 55 E C 2.390 178.999 176.600 0.014 0.000 0.985 55 E CA 1.676 58.087 56.400 0.019 0.000 0.814 55 E CB -0.009 29.708 29.700 0.028 0.000 0.752 55 E HN 0.318 nan 8.360 nan 0.000 0.466 56 R N 0.529 121.035 120.500 0.010 0.000 2.083 56 R HA -0.091 4.293 4.340 0.072 0.000 0.237 56 R C 2.293 178.595 176.300 0.003 0.000 1.137 56 R CA 1.798 57.902 56.100 0.007 0.000 0.951 56 R CB -1.572 28.731 30.300 0.006 0.000 0.851 56 R HN 0.238 nan 8.270 nan 0.000 0.434 57 L N -0.179 121.042 121.223 -0.003 0.000 2.109 57 L HA -0.019 4.365 4.340 0.072 0.000 0.207 57 L C 2.711 179.572 176.870 -0.016 0.000 1.086 57 L CA 0.881 55.715 54.840 -0.010 0.000 0.760 57 L CB -0.376 41.674 42.059 -0.014 0.000 0.910 57 L HN 0.359 nan 8.230 nan 0.000 0.437 58 L N 0.959 122.170 121.223 -0.019 0.000 2.081 58 L HA -0.252 4.132 4.340 0.072 0.000 0.212 58 L C 2.389 179.257 176.870 -0.003 0.000 1.080 58 L CA 2.621 57.444 54.840 -0.029 0.000 0.754 58 L CB -1.025 41.021 42.059 -0.021 0.000 0.893 58 L HN 0.370 nan 8.230 nan 0.000 0.433 59 D N -1.847 118.560 120.400 0.011 0.000 2.144 59 D HA -0.177 4.506 4.640 0.072 0.000 0.200 59 D C 1.931 178.238 176.300 0.012 0.000 0.978 59 D CA 1.246 55.257 54.000 0.019 0.000 0.833 59 D CB -0.390 40.422 40.800 0.020 0.000 0.961 59 D HN 0.543 nan 8.370 nan 0.000 0.470 60 E N -0.453 119.750 120.200 0.005 0.000 2.072 60 E HA 0.031 4.424 4.350 0.072 0.000 0.191 60 E C 1.367 177.967 176.600 -0.000 0.000 0.985 60 E CA -0.094 56.308 56.400 0.003 0.000 0.801 60 E CB -0.107 29.593 29.700 0.001 0.000 0.750 60 E HN 0.588 nan 8.360 nan 0.000 0.452 64 K N -0.062 120.343 120.400 0.009 0.000 2.402 64 K HA 0.636 5.000 4.320 0.072 0.000 0.204 64 K C -0.201 176.404 176.600 0.008 0.000 1.056 64 K CA 0.385 56.677 56.287 0.008 0.000 1.069 64 K CB 1.979 34.483 32.500 0.006 0.000 0.888 64 K HN 0.080 nan 8.250 nan 0.000 0.546 65 A N 0.787 123.611 122.820 0.007 0.000 2.469 65 A HA 0.808 5.171 4.320 0.072 0.000 0.299 65 A C -1.366 176.224 177.584 0.011 0.000 1.098 65 A CA -0.766 51.275 52.037 0.006 0.000 0.737 65 A CB 1.438 20.436 19.000 -0.004 0.000 1.312 65 A HN 0.111 nan 8.150 nan 0.000 0.414 66 A N 0.347 123.174 122.820 0.012 0.000 2.301 66 A HA 0.685 5.048 4.320 0.072 0.000 0.312 66 A C -0.627 176.965 177.584 0.013 0.000 1.182 66 A CA -0.374 51.673 52.037 0.017 0.000 0.826 66 A CB 0.508 19.519 19.000 0.018 0.000 1.134 66 A HN 1.346 nan 8.150 nan 0.000 0.501 67 V N 1.199 121.126 119.914 0.022 0.000 2.789 67 V HA 0.815 4.978 4.120 0.072 0.000 0.311 67 V C 0.463 176.581 176.094 0.039 0.000 1.073 67 V CA -0.102 62.210 62.300 0.020 0.000 0.921 67 V CB 2.205 34.038 31.823 0.016 0.000 1.009 67 V HN 1.295 nan 8.190 nan 0.000 0.426 68 G N 3.408 112.227 108.800 0.033 0.000 2.571 68 G HA2 0.772 4.776 3.960 0.072 0.000 0.304 68 G HA3 0.772 4.776 3.960 0.072 0.000 0.304 68 G C -1.577 173.355 174.900 0.054 0.000 1.314 68 G CA -0.503 44.624 45.100 0.045 0.000 0.975 68 G HN 0.387 nan 8.290 nan 0.000 0.485 69 I N 0.934 121.549 120.570 0.076 0.000 2.498 69 I HA 0.644 4.858 4.170 0.072 0.000 0.290 69 I C 0.405 176.559 176.117 0.061 0.000 1.032 69 I CA -0.650 60.708 61.300 0.095 0.000 1.073 69 I CB 1.465 39.571 38.000 0.177 0.000 1.251 69 I HN 0.635 nan 8.210 nan 0.000 0.426 70 G N 5.877 114.709 108.800 0.052 0.000 2.591 70 G HA2 0.787 4.790 3.960 0.072 0.000 0.306 70 G HA3 0.787 4.790 3.960 0.072 0.000 0.306 70 G C -1.438 173.485 174.900 0.040 0.000 1.334 70 G CA -0.286 44.836 45.100 0.037 0.000 0.981 70 G HN 0.315 nan 8.290 nan 0.000 0.491 71 I N 0.685 121.274 120.570 0.033 0.000 2.689 71 I HA 0.704 4.918 4.170 0.072 0.000 0.299 71 I C 0.184 176.319 176.117 0.030 0.000 1.059 71 I CA -0.817 60.502 61.300 0.031 0.000 1.055 71 I CB 2.516 40.532 38.000 0.027 0.000 1.243 71 I HN 0.654 nan 8.210 nan 0.000 0.425 72 A N 3.298 126.135 122.820 0.028 0.000 2.330 72 A HA 0.775 5.138 4.320 0.072 0.000 0.313 72 A C -0.147 177.442 177.584 0.010 0.000 1.124 72 A CA -0.530 51.528 52.037 0.034 0.000 0.774 72 A CB 1.004 20.034 19.000 0.050 0.000 1.198 72 A HN 0.736 nan 8.150 nan 0.000 0.465 73 S N 2.637 118.340 115.700 0.005 0.000 2.624 73 S HA 0.447 4.961 4.470 0.072 0.000 0.263 73 S C -1.936 172.617 174.600 -0.079 0.000 1.287 73 S CA -0.891 57.289 58.200 -0.033 0.000 0.990 73 S CB 0.492 63.677 63.200 -0.026 0.000 0.950 73 S HN 0.377 nan 8.310 nan 0.000 0.561 74 P HA -0.164 nan 4.420 nan 0.000 0.216 74 P C 1.473 178.678 177.300 -0.158 0.000 1.150 74 P CA 1.481 64.466 63.100 -0.192 0.000 0.843 74 P CB 0.019 31.575 31.700 -0.241 0.000 0.787 75 E N 0.217 120.343 120.200 -0.123 0.000 2.051 75 E HA -0.244 4.150 4.350 0.072 0.000 0.192 75 E C 1.787 178.291 176.600 -0.160 0.000 0.991 75 E CA 1.305 57.635 56.400 -0.118 0.000 0.799 75 E CB -0.279 29.373 29.700 -0.080 0.000 0.748 75 E HN 0.277 nan 8.360 nan 0.000 0.449 76 E N 0.253 120.393 120.200 -0.100 0.000 2.106 76 E HA -0.161 4.233 4.350 0.072 0.000 0.192 76 E C 2.228 178.798 176.600 -0.052 0.000 0.984 76 E CA 1.082 57.442 56.400 -0.065 0.000 0.806 76 E CB -0.080 29.710 29.700 0.151 0.000 0.750 76 E HN 0.388 nan 8.360 nan 0.000 0.458 77 I N 1.576 122.118 120.570 -0.047 0.000 2.163 77 I HA -0.282 3.931 4.170 0.072 0.000 0.243 77 I C 1.821 177.909 176.117 -0.049 0.000 1.085 77 I CA 1.111 62.390 61.300 -0.034 0.000 1.347 77 I CB -0.204 37.727 38.000 -0.115 0.000 1.044 77 I HN 0.029 nan 8.210 nan 0.000 0.408 78 D N 0.586 120.915 120.400 -0.119 0.000 2.144 78 D HA -0.091 4.592 4.640 0.072 0.000 0.200 78 D C 2.326 178.546 176.300 -0.133 0.000 0.978 78 D CA 1.215 55.157 54.000 -0.097 0.000 0.833 78 D CB -0.078 40.657 40.800 -0.108 0.000 0.961 78 D HN 0.308 nan 8.370 nan 0.000 0.470 79 L N -0.839 120.207 121.223 -0.295 0.000 2.127 79 L HA -0.095 4.288 4.340 0.072 0.000 0.203 79 L C 1.670 178.326 176.870 -0.357 0.000 1.080 79 L CA 0.770 55.333 54.840 -0.461 0.000 0.768 79 L CB -0.054 41.471 42.059 -0.890 0.000 0.924 79 L HN 0.048 nan 8.230 nan 0.000 0.444 80 Y N -0.542 119.779 120.300 0.035 0.000 2.462 80 Y HA 0.186 4.779 4.550 0.071 0.000 0.253 80 Y C 0.528 176.470 175.900 0.070 0.000 1.095 80 Y CA -0.874 57.253 58.100 0.046 0.000 1.283 80 Y CB -0.363 38.121 38.460 0.040 0.000 1.138 80 Y HN 0.392 nan 8.280 nan 0.000 0.522 81 N N -1.027 117.778 118.700 0.175 0.000 5.244 81 N HA -0.234 4.550 4.740 0.072 0.000 0.373 81 N C -0.051 175.533 175.510 0.124 0.000 1.667 81 N CA 0.592 53.735 53.050 0.156 0.000 2.596 81 N CB -1.038 37.556 38.487 0.179 0.000 0.527 81 N HN 0.063 nan 8.380 nan 0.000 0.673 82 I N 0.270 120.852 120.570 0.019 0.000 2.394 82 I HA 0.118 4.331 4.170 0.072 0.000 0.251 82 I C 1.595 177.628 176.117 -0.140 0.000 1.136 82 I CA 1.171 62.428 61.300 -0.072 0.000 1.425 82 I CB -0.508 37.401 38.000 -0.153 0.000 1.079 82 I HN 0.533 nan 8.210 nan 0.000 0.425 83 F N 0.882 120.886 119.950 0.089 0.000 2.084 83 F HA -0.153 4.417 4.527 0.071 0.000 0.296 83 F C 2.436 178.270 175.800 0.057 0.000 1.111 83 F CA 1.471 59.506 58.000 0.059 0.000 1.224 83 F CB -1.378 37.646 39.000 0.040 0.000 0.991 83 F HN 0.111 nan 8.300 nan 0.000 0.471 84 N N 0.397 119.249 118.700 0.252 0.000 2.166 84 N HA -0.134 4.649 4.740 0.072 0.000 0.186 84 N C 2.002 177.585 175.510 0.121 0.000 1.019 84 N CA 1.350 54.494 53.050 0.156 0.000 0.856 84 N CB -0.669 37.909 38.487 0.151 0.000 0.993 84 N HN 0.283 nan 8.380 nan 0.000 0.426 85 A N 0.523 123.428 122.820 0.142 0.000 1.898 85 A HA -0.095 4.268 4.320 0.072 0.000 0.216 85 A C 2.396 180.025 177.584 0.074 0.000 1.181 85 A CA 1.813 53.921 52.037 0.119 0.000 0.620 85 A CB -0.986 18.076 19.000 0.103 0.000 0.819 85 A HN 0.266 nan 8.150 nan 0.000 0.442 86 T N -0.328 114.267 114.554 0.069 0.000 2.746 86 T HA -0.153 4.240 4.350 0.072 0.000 0.267 86 T C 1.991 176.724 174.700 0.055 0.000 1.039 86 T CA 1.784 63.919 62.100 0.058 0.000 1.142 86 T CB -0.182 68.724 68.868 0.063 0.000 0.866 86 T HN 0.644 nan 8.240 nan 0.000 0.444 87 K N 0.490 120.930 120.400 0.066 0.000 2.057 87 K HA -0.071 4.293 4.320 0.072 0.000 0.207 87 K C 2.241 178.854 176.600 0.022 0.000 1.049 87 K CA 0.968 57.280 56.287 0.041 0.000 0.931 87 K CB -0.352 32.175 32.500 0.046 0.000 0.714 87 K HN 0.134 nan 8.250 nan 0.000 0.440 88 L N 1.304 122.542 121.223 0.025 0.000 2.012 88 L HA -0.046 4.338 4.340 0.072 0.000 0.210 88 L C 1.049 177.930 176.870 0.019 0.000 1.073 88 L CA 1.768 56.616 54.840 0.013 0.000 0.748 88 L CB -0.961 41.111 42.059 0.021 0.000 0.891 88 L HN 0.274 nan 8.230 nan 0.000 0.431 92 R N 1.445 121.948 120.500 0.005 0.000 2.096 92 R HA 0.124 4.508 4.340 0.072 0.000 0.235 92 R C 2.067 178.375 176.300 0.014 0.000 1.127 92 R CA 1.671 57.777 56.100 0.010 0.000 0.968 92 R CB -0.135 30.174 30.300 0.015 0.000 0.861 92 R HN 0.207 nan 8.270 nan 0.000 0.440 93 A N 1.245 124.074 122.820 0.015 0.000 1.877 93 A HA -0.132 4.231 4.320 0.072 0.000 0.216 93 A C 2.160 179.751 177.584 0.010 0.000 1.186 93 A CA 1.129 53.176 52.037 0.017 0.000 0.620 93 A CB -0.541 18.467 19.000 0.014 0.000 0.822 93 A HN 0.169 nan 8.150 nan 0.000 0.443 94 L N -0.711 120.513 121.223 0.002 0.000 2.012 94 L HA -0.211 4.172 4.340 0.072 0.000 0.210 94 L C 2.829 179.702 176.870 0.005 0.000 1.073 94 L CA 1.839 56.679 54.840 -0.001 0.000 0.748 94 L CB -0.726 41.326 42.059 -0.010 0.000 0.891 94 L HN 0.566 nan 8.230 nan 0.000 0.431 95 E N 0.215 120.419 120.200 0.005 0.000 2.153 95 E HA -0.255 4.139 4.350 0.072 0.000 0.194 95 E C 1.811 178.418 176.600 0.011 0.000 0.988 95 E CA 1.481 57.885 56.400 0.007 0.000 0.811 95 E CB -0.487 29.216 29.700 0.006 0.000 0.746 95 E HN 0.570 nan 8.360 nan 0.000 0.466 96 N N -0.623 118.086 118.700 0.015 0.000 2.409 96 N HA -0.005 4.778 4.740 0.072 0.000 0.179 96 N C 0.611 176.134 175.510 0.022 0.000 1.032 96 N CA 0.044 53.105 53.050 0.020 0.000 0.898 96 N CB -0.107 38.396 38.487 0.027 0.000 0.971 96 N HN 0.322 nan 8.380 nan 0.000 0.441 97 L N 1.553 122.787 121.223 0.019 0.000 2.490 97 L HA -0.038 4.346 4.340 0.072 0.000 0.274 97 L C 1.788 178.669 176.870 0.019 0.000 1.201 97 L CA -0.299 54.552 54.840 0.020 0.000 0.869 97 L CB 1.124 43.193 42.059 0.016 0.000 1.123 97 L HN 0.187 nan 8.230 nan 0.000 0.484 98 S N 2.005 117.717 115.700 0.020 0.000 2.453 98 S HA -0.036 4.477 4.470 0.072 0.000 0.231 98 S C 0.420 175.031 174.600 0.018 0.000 1.005 98 S CA 0.043 58.254 58.200 0.018 0.000 0.949 98 S CB 0.125 63.336 63.200 0.018 0.000 0.774 98 S HN 0.404 nan 8.310 nan 0.000 0.510 99 V N 2.092 122.018 119.914 0.020 0.000 2.483 99 V HA 0.551 4.714 4.120 0.072 0.000 0.295 99 V C -1.170 174.938 176.094 0.024 0.000 1.035 99 V CA -1.015 61.298 62.300 0.023 0.000 0.896 99 V CB 1.473 33.311 31.823 0.025 0.000 0.986 99 V HN 0.113 nan 8.190 nan 0.000 0.447 100 K N 7.552 127.968 120.400 0.026 0.000 2.262 100 K HA 0.492 4.855 4.320 0.072 0.000 0.282 100 K C -2.535 174.088 176.600 0.039 0.000 1.066 100 K CA -2.145 54.159 56.287 0.028 0.000 0.901 100 K CB 1.038 33.553 32.500 0.026 0.000 1.089 100 K HN 0.568 nan 8.250 nan 0.000 0.476 101 P HA 0.194 nan 4.420 nan 0.000 0.274 101 P C 0.087 177.437 177.300 0.084 0.000 1.231 101 P CA -0.309 62.828 63.100 0.061 0.000 0.790 101 P CB 0.793 32.520 31.700 0.045 0.000 0.951 102 S N -0.028 115.751 115.700 0.132 0.000 2.486 102 S HA 0.186 4.700 4.470 0.072 0.000 0.220 102 S C 0.081 174.852 174.600 0.285 0.000 1.011 102 S CA 0.471 58.777 58.200 0.176 0.000 0.921 102 S CB -0.353 62.954 63.200 0.178 0.000 0.785 102 S HN 0.528 nan 8.310 nan 0.000 0.517 103 F N 1.406 121.398 119.950 0.070 0.000 2.641 103 F HA 0.512 5.081 4.527 0.070 0.000 0.308 103 F C -1.538 174.250 175.800 -0.019 0.000 1.105 103 F CA -1.310 56.726 58.000 0.061 0.000 0.964 103 F CB 1.499 40.589 39.000 0.150 0.000 1.294 103 F HN -0.115 nan 8.300 nan 0.000 0.442 104 V N 3.352 122.968 119.914 -0.497 0.000 2.680 104 V HA 0.703 4.866 4.120 0.072 0.000 0.309 104 V C -1.354 174.461 176.094 -0.465 0.000 1.052 104 V CA -0.903 61.193 62.300 -0.339 0.000 0.908 104 V CB 1.743 33.424 31.823 -0.236 0.000 1.001 104 V HN 0.734 nan 8.190 nan 0.000 0.431 105 L N 4.607 125.660 121.223 -0.282 0.000 2.272 105 L HA 0.697 5.081 4.340 0.072 0.000 0.289 105 L C -0.626 176.134 176.870 -0.184 0.000 1.032 105 L CA -0.661 54.010 54.840 -0.282 0.000 0.810 105 L CB 1.744 43.639 42.059 -0.273 0.000 1.205 105 L HN 0.555 nan 8.230 nan 0.000 0.422 106 V N 1.507 121.324 119.914 -0.162 0.000 2.495 106 V HA 0.208 4.371 4.120 0.072 0.000 0.298 106 V C -0.305 175.748 176.094 -0.068 0.000 1.031 106 V CA -0.757 61.480 62.300 -0.105 0.000 0.871 106 V CB 2.061 33.824 31.823 -0.102 0.000 0.988 106 V HN 0.614 nan 8.190 nan 0.000 0.432 107 D N 3.100 123.475 120.400 -0.042 0.000 2.417 107 D HA 0.512 5.195 4.640 0.072 0.000 0.250 107 D C 0.588 176.885 176.300 -0.004 0.000 1.166 107 D CA 2.182 56.170 54.000 -0.019 0.000 0.881 107 D CB 0.778 41.574 40.800 -0.008 0.000 1.164 107 D HN 0.988 nan 8.370 nan 0.000 0.467 108 G N 1.551 110.352 108.800 0.002 0.000 2.250 108 G HA2 0.470 4.473 3.960 0.072 0.000 0.196 108 G HA3 0.470 4.473 3.960 0.072 0.000 0.196 108 G C -0.973 173.933 174.900 0.010 0.000 1.308 108 G CA -0.082 45.029 45.100 0.019 0.000 1.207 108 G HN 0.776 nan 8.290 nan 0.000 0.505 109 K N -1.164 119.244 120.400 0.014 0.000 2.571 109 K HA 0.817 5.181 4.320 0.072 0.000 0.252 109 K C 1.087 177.680 176.600 -0.011 0.000 0.956 109 K CA 0.832 57.119 56.287 0.001 0.000 0.822 109 K CB 0.888 33.390 32.500 0.003 0.000 1.286 109 K HN 2.759 nan 8.250 nan 0.000 0.439 110 G N 1.049 109.837 108.800 -0.020 0.000 2.147 110 G HA2 -0.162 3.841 3.960 0.072 0.000 0.244 110 G HA3 -0.162 3.841 3.960 0.072 0.000 0.244 110 G C 0.066 174.948 174.900 -0.029 0.000 1.005 110 G CA 0.322 45.403 45.100 -0.032 0.000 0.713 110 G HN 1.000 nan 8.290 nan 0.000 0.515 111 I N 0.925 121.483 120.570 -0.021 0.000 2.321 111 I HA 0.625 4.839 4.170 0.072 0.000 0.291 111 I C 0.525 176.622 176.117 -0.033 0.000 0.998 111 I CA 0.086 61.378 61.300 -0.013 0.000 1.227 111 I CB 1.471 39.471 38.000 0.000 0.000 1.368 111 I HN 0.287 nan 8.210 nan 0.000 0.466 112 E N 7.953 128.136 120.200 -0.029 0.000 2.129 112 E HA 0.666 5.059 4.350 0.072 0.000 0.268 112 E C -0.902 175.676 176.600 -0.037 0.000 0.900 112 E CA -0.522 55.855 56.400 -0.039 0.000 0.755 112 E CB 1.335 31.018 29.700 -0.029 0.000 1.117 112 E HN 0.578 nan 8.360 nan 0.000 0.410 113 L N 0.980 122.171 121.223 -0.053 0.000 2.397 113 L HA 0.445 4.828 4.340 0.072 0.000 0.266 113 L C 2.207 179.052 176.870 -0.042 0.000 1.040 113 L CA -0.217 54.594 54.840 -0.047 0.000 0.800 113 L CB 1.745 43.767 42.059 -0.062 0.000 1.324 113 L HN 0.715 nan 8.230 nan 0.000 0.469 114 S N -0.946 114.734 115.700 -0.033 0.000 2.474 114 S HA 0.001 4.514 4.470 0.072 0.000 0.235 114 S C 0.443 175.030 174.600 -0.021 0.000 0.997 114 S CA 0.014 58.201 58.200 -0.023 0.000 0.949 114 S CB -0.255 62.935 63.200 -0.016 0.000 0.766 114 S HN 0.269 nan 8.310 nan 0.000 0.517 115 V N 4.101 123.992 119.914 -0.038 0.000 2.513 115 V HA 0.470 4.634 4.120 0.072 0.000 0.299 115 V C -2.174 173.870 176.094 -0.083 0.000 1.035 115 V CA -2.315 59.963 62.300 -0.037 0.000 0.889 115 V CB 1.561 33.360 31.823 -0.039 0.000 0.988 115 V HN 0.242 nan 8.190 nan 0.000 0.440 116 P HA 0.451 nan 4.420 nan 0.000 0.270 116 P C -0.038 177.004 177.300 -0.430 0.000 1.223 116 P CA 0.346 63.389 63.100 -0.096 0.000 0.785 116 P CB 1.174 32.923 31.700 0.082 0.000 0.923 117 G N -0.161 108.277 108.800 -0.603 0.000 2.428 117 G HA2 0.572 4.576 3.960 0.072 0.000 0.304 117 G HA3 0.572 4.576 3.960 0.072 0.000 0.304 117 G C -1.552 172.997 174.900 -0.586 0.000 1.303 117 G CA -0.429 43.969 45.100 -1.171 0.000 0.825 117 G HN 0.726 nan 8.290 nan 0.000 0.484 118 T N -2.803 111.465 114.554 -0.478 0.000 2.916 118 T HA 0.579 4.973 4.350 0.072 0.000 0.298 118 T C -0.545 174.062 174.700 -0.154 0.000 1.031 118 T CA -0.593 61.419 62.100 -0.147 0.000 0.993 118 T CB 1.162 70.054 68.868 0.040 0.000 1.045 118 T HN 0.839 nan 8.240 nan 0.000 0.454 119 C N 3.444 122.696 119.300 -0.080 0.000 2.388 119 C HA 0.681 5.185 4.460 0.072 0.000 0.362 119 C C 0.089 175.060 174.990 -0.033 0.000 1.266 119 C CA -0.836 58.145 59.018 -0.063 0.000 2.028 119 C CB -0.553 27.164 27.740 -0.039 0.000 2.440 119 C HN 0.811 nan 8.230 nan 0.000 0.547 120 L N 3.525 124.728 121.223 -0.034 0.000 2.319 120 L HA 0.414 4.798 4.340 0.072 0.000 0.281 120 L C -0.175 176.693 176.870 -0.004 0.000 1.005 120 L CA -0.480 54.353 54.840 -0.012 0.000 0.828 120 L CB 1.189 43.238 42.059 -0.017 0.000 1.227 120 L HN 0.409 nan 8.230 nan 0.000 0.415 121 V N 4.320 124.238 119.914 0.006 0.000 2.673 121 V HA -0.036 4.127 4.120 0.072 0.000 0.303 121 V C 0.910 177.010 176.094 0.010 0.000 1.046 121 V CA -0.051 62.255 62.300 0.010 0.000 1.126 121 V CB 0.394 32.225 31.823 0.013 0.000 0.934 121 V HN 0.807 nan 8.190 nan 0.000 0.487 122 K N 3.048 123.454 120.400 0.011 0.000 3.071 122 K HA -0.230 4.133 4.320 0.072 0.000 0.262 122 K C 1.414 178.017 176.600 0.004 0.000 0.977 122 K CA 0.510 56.802 56.287 0.009 0.000 0.721 122 K CB -1.492 31.014 32.500 0.010 0.000 1.293 122 K HN 1.054 nan 8.250 nan 0.000 0.475 123 G N 1.632 110.431 108.800 -0.001 0.000 2.470 123 G HA2 -0.265 3.738 3.960 0.072 0.000 0.220 123 G HA3 -0.265 3.738 3.960 0.072 0.000 0.220 123 G C 1.009 175.903 174.900 -0.010 0.000 1.121 123 G CA 1.150 46.244 45.100 -0.010 0.000 0.766 123 G HN 0.620 nan 8.290 nan 0.000 0.553 124 D N 0.023 120.418 120.400 -0.007 0.000 2.310 124 D HA -0.070 4.613 4.640 0.072 0.000 0.212 124 D C 2.044 178.342 176.300 -0.004 0.000 0.965 124 D CA 0.745 54.740 54.000 -0.008 0.000 0.879 124 D CB -0.300 40.498 40.800 -0.004 0.000 0.921 124 D HN 0.439 nan 8.370 nan 0.000 0.510 125 Q N -0.624 119.176 119.800 -0.000 0.000 2.378 125 Q HA 0.190 4.573 4.340 0.072 0.000 0.216 125 Q C 1.573 177.576 176.000 0.005 0.000 0.892 125 Q CA 0.188 55.992 55.803 0.002 0.000 0.931 125 Q CB 0.495 29.235 28.738 0.004 0.000 1.086 125 Q HN 0.224 nan 8.270 nan 0.000 0.528 126 K N -0.103 120.301 120.400 0.006 0.000 2.242 126 K HA 0.114 4.477 4.320 0.072 0.000 0.200 126 K C 0.717 177.326 176.600 0.015 0.000 1.050 126 K CA 0.267 56.562 56.287 0.013 0.000 0.981 126 K CB 0.691 33.202 32.500 0.018 0.000 0.795 126 K HN -0.121 nan 8.250 nan 0.000 0.477 127 S N 0.408 116.111 115.700 0.004 0.000 2.500 127 S HA 0.239 4.752 4.470 0.072 0.000 0.301 127 S C 0.372 174.969 174.600 -0.005 0.000 1.092 127 S CA -0.765 57.435 58.200 0.001 0.000 1.030 127 S CB 2.026 65.213 63.200 -0.021 0.000 1.031 127 S HN 0.081 nan 8.310 nan 0.000 0.483 128 K N 3.292 123.692 120.400 0.001 0.000 2.097 128 K HA 0.106 4.469 4.320 0.072 0.000 0.205 128 K C 1.693 178.286 176.600 -0.012 0.000 1.050 128 K CA 1.238 57.523 56.287 -0.003 0.000 0.938 128 K CB -0.232 32.271 32.500 0.004 0.000 0.718 128 K HN 0.755 nan 8.250 nan 0.000 0.442 129 L N 0.602 121.816 121.223 -0.014 0.000 2.017 129 L HA -0.196 4.187 4.340 0.072 0.000 0.208 129 L C 2.267 179.117 176.870 -0.033 0.000 1.073 129 L CA 1.283 56.109 54.840 -0.023 0.000 0.745 129 L CB -0.327 41.716 42.059 -0.027 0.000 0.894 129 L HN 0.226 nan 8.230 nan 0.000 0.432 130 I N -0.592 119.956 120.570 -0.037 0.000 2.252 130 I HA -0.170 4.043 4.170 0.072 0.000 0.245 130 I C 2.656 178.755 176.117 -0.031 0.000 1.102 130 I CA 1.202 62.478 61.300 -0.039 0.000 1.385 130 I CB -0.968 37.008 38.000 -0.041 0.000 1.064 130 I HN 0.275 nan 8.210 nan 0.000 0.414 131 G N 0.954 109.740 108.800 -0.024 0.000 2.469 131 G HA2 -0.311 3.692 3.960 0.072 0.000 0.219 131 G HA3 -0.311 3.692 3.960 0.072 0.000 0.219 131 G C 1.857 176.738 174.900 -0.031 0.000 1.150 131 G CA 1.047 46.134 45.100 -0.022 0.000 0.763 131 G HN 0.501 nan 8.290 nan 0.000 0.561 132 A N 1.075 123.874 122.820 -0.034 0.000 1.898 132 A HA 0.315 4.678 4.320 0.072 0.000 0.216 132 A C 2.849 180.393 177.584 -0.067 0.000 1.181 132 A CA 2.235 54.245 52.037 -0.047 0.000 0.620 132 A CB -0.843 18.134 19.000 -0.039 0.000 0.819 132 A HN 0.869 nan 8.150 nan 0.000 0.442 133 A N 0.443 123.227 122.820 -0.059 0.000 1.940 133 A HA -0.134 4.230 4.320 0.072 0.000 0.219 133 A C 2.528 180.070 177.584 -0.069 0.000 1.176 133 A CA 2.500 54.496 52.037 -0.068 0.000 0.631 133 A CB -1.015 17.955 19.000 -0.050 0.000 0.814 133 A HN 1.035 nan 8.150 nan 0.000 0.446 134 S N -0.061 115.609 115.700 -0.049 0.000 2.383 134 S HA -0.111 4.402 4.470 0.072 0.000 0.227 134 S C 1.870 176.441 174.600 -0.048 0.000 1.026 134 S CA 1.399 59.579 58.200 -0.034 0.000 0.981 134 S CB -0.711 62.478 63.200 -0.018 0.000 0.818 134 S HN 0.474 nan 8.310 nan 0.000 0.472 135 I N 1.264 121.796 120.570 -0.064 0.000 2.202 135 I HA -0.108 4.106 4.170 0.072 0.000 0.242 135 I C 2.511 178.540 176.117 -0.146 0.000 1.091 135 I CA 0.952 62.206 61.300 -0.078 0.000 1.368 135 I CB -0.412 37.548 38.000 -0.067 0.000 1.058 135 I HN 0.206 nan 8.210 nan 0.000 0.410 136 V N 0.996 120.779 119.914 -0.219 0.000 2.295 136 V HA -0.297 3.866 4.120 0.072 0.000 0.246 136 V C 2.697 178.532 176.094 -0.432 0.000 1.049 136 V CA 2.066 64.093 62.300 -0.454 0.000 1.024 136 V CB -1.044 30.503 31.823 -0.460 0.000 0.648 136 V HN 0.492 nan 8.190 nan 0.000 0.447 137 A N 0.115 122.813 122.820 -0.203 0.000 1.877 137 A HA -0.255 4.108 4.320 0.072 0.000 0.216 137 A C 2.229 179.810 177.584 -0.005 0.000 1.186 137 A CA 2.305 54.298 52.037 -0.073 0.000 0.620 137 A CB -0.505 18.482 19.000 -0.022 0.000 0.822 137 A HN 0.482 nan 8.150 nan 0.000 0.443 138 K N -0.042 120.352 120.400 -0.009 0.000 2.002 138 K HA -0.084 4.280 4.320 0.072 0.000 0.209 138 K C 1.689 178.324 176.600 0.058 0.000 1.048 138 K CA 2.021 58.333 56.287 0.041 0.000 0.930 138 K CB -0.767 31.753 32.500 0.033 0.000 0.714 138 K HN 0.178 nan 8.250 nan 0.000 0.438 139 V N 0.689 120.614 119.914 0.018 0.000 2.343 139 V HA -0.205 3.958 4.120 0.072 0.000 0.247 139 V C 2.223 178.455 176.094 0.231 0.000 1.051 139 V CA 1.704 64.055 62.300 0.084 0.000 1.036 139 V CB -0.659 31.189 31.823 0.042 0.000 0.654 139 V HN 0.187 nan 8.190 nan 0.000 0.451 140 F N 0.446 120.402 119.950 0.010 0.000 2.146 140 F HA -0.030 4.497 4.527 0.000 0.000 0.298 140 F C 2.569 178.366 175.800 -0.005 0.000 1.096 140 F CA 1.446 59.444 58.000 -0.003 0.000 1.275 140 F CB -0.979 38.017 39.000 -0.006 0.000 1.008 140 F HN 0.068 nan 8.300 nan 0.000 0.480 141 R N 0.468 121.092 120.500 0.206 0.000 2.081 141 R HA -0.158 4.225 4.340 0.072 0.000 0.235 141 R C 1.789 178.150 176.300 0.102 0.000 1.131 141 R CA 1.756 57.928 56.100 0.120 0.000 0.960 141 R CB -0.259 30.104 30.300 0.105 0.000 0.856 141 R HN 0.087 nan 8.270 nan 0.000 0.436 142 D N -0.022 120.449 120.400 0.118 0.000 2.144 142 D HA -0.147 4.537 4.640 0.072 0.000 0.199 142 D C 1.992 178.342 176.300 0.083 0.000 0.984 142 D CA 1.201 55.266 54.000 0.109 0.000 0.834 142 D CB -0.078 40.785 40.800 0.105 0.000 0.955 142 D HN 0.214 nan 8.370 nan 0.000 0.465 143 R N -0.255 120.288 120.500 0.072 0.000 2.081 143 R HA -0.036 4.347 4.340 0.072 0.000 0.235 143 R C 1.072 177.347 176.300 -0.042 0.000 1.131 143 R CA 0.141 56.253 56.100 0.020 0.000 0.960 143 R CB -0.415 29.887 30.300 0.003 0.000 0.856 143 R HN 0.127 nan 8.270 nan 0.000 0.436 147 E N 1.543 121.707 120.200 -0.060 0.000 2.085 147 E HA -0.028 4.366 4.350 0.072 0.000 0.194 147 E C 1.257 177.801 176.600 -0.094 0.000 0.994 147 E CA 1.220 57.523 56.400 -0.163 0.000 0.801 147 E CB -0.314 29.172 29.700 -0.358 0.000 0.743 147 E HN 0.497 nan 8.360 nan 0.000 0.453 148 F N 0.405 120.361 119.950 0.010 0.000 2.293 148 F HA -0.112 4.460 4.527 0.075 0.000 0.300 148 F C 2.404 178.391 175.800 0.312 0.000 1.086 148 F CA 1.060 59.077 58.000 0.029 0.000 1.375 148 F CB -0.841 38.004 39.000 -0.260 0.000 1.045 148 F HN 0.191 nan 8.300 nan 0.000 0.516 149 H N 0.164 119.484 119.070 0.417 0.000 2.389 149 H HA 0.051 4.650 4.556 0.071 0.000 0.299 149 H C 1.295 176.713 175.328 0.151 0.000 1.081 149 H CA 0.855 57.107 56.048 0.341 0.000 1.345 149 H CB 0.070 29.915 29.762 0.138 0.000 1.393 149 H HN 0.021 nan 8.280 nan 0.000 0.520 153 P HA -0.126 nan 4.420 nan 0.000 0.230 153 P C 0.534 177.914 177.300 0.134 0.000 1.158 153 P CA 1.226 64.305 63.100 -0.035 0.000 0.769 153 P CB 0.472 32.103 31.700 -0.114 0.000 0.807 154 Q N -1.021 118.902 119.800 0.206 0.000 2.435 154 Q HA 0.090 4.474 4.340 0.072 0.000 0.207 154 Q C 0.172 176.099 176.000 -0.121 0.000 0.956 154 Q CA 0.701 56.533 55.803 0.048 0.000 0.917 154 Q CB -0.594 28.151 28.738 0.012 0.000 0.997 154 Q HN 0.292 nan 8.270 nan 0.000 0.497 155 F N 0.431 120.444 119.950 0.106 0.000 2.467 155 F HA 0.312 4.883 4.527 0.073 0.000 0.336 155 F C 0.268 176.008 175.800 -0.099 0.000 1.123 155 F CA -1.234 56.681 58.000 -0.141 0.000 0.964 155 F CB 1.722 40.346 39.000 -0.626 0.000 1.136 155 F HN -0.171 nan 8.300 nan 0.000 0.447 156 S N 2.089 117.744 115.700 -0.074 0.000 3.697 156 S HA 0.130 4.643 4.470 0.072 0.000 0.207 156 S C 0.988 175.165 174.600 -0.706 0.000 1.459 156 S CA -0.403 57.675 58.200 -0.203 0.000 1.122 156 S CB -1.102 61.986 63.200 -0.187 0.000 1.311 156 S HN 0.488 nan 8.310 nan 0.000 0.487 157 F N 2.581 122.434 119.950 -0.161 0.000 2.216 157 F HA -0.119 4.453 4.527 0.074 0.000 0.300 157 F C 2.747 178.498 175.800 -0.082 0.000 1.085 157 F CA 1.227 59.127 58.000 -0.167 0.000 1.326 157 F CB -0.730 38.365 39.000 0.158 0.000 1.027 157 F HN 0.602 nan 8.300 nan 0.000 0.497 158 H N -0.033 119.007 119.070 -0.050 0.000 2.456 158 H HA -0.060 4.538 4.556 0.071 0.000 0.296 158 H C 1.442 176.709 175.328 -0.101 0.000 1.079 158 H CA 1.486 57.492 56.048 -0.071 0.000 1.322 158 H CB -0.605 29.075 29.762 -0.137 0.000 1.388 158 H HN 0.273 nan 8.280 nan 0.000 0.538 159 K N 0.104 120.130 120.400 -0.622 0.000 2.157 159 K HA 0.014 4.377 4.320 0.072 0.000 0.207 159 K C 2.199 178.709 176.600 -0.151 0.000 1.030 159 K CA 0.793 56.810 56.287 -0.450 0.000 0.965 159 K CB -0.096 32.068 32.500 -0.560 0.000 0.877 159 K HN 0.533 nan 8.250 nan 0.000 0.460 160 H N 0.353 119.411 119.070 -0.019 0.000 2.535 160 H HA 0.244 4.843 4.556 0.072 0.000 0.273 160 H C 0.015 175.492 175.328 0.248 0.000 0.983 160 H CA 0.260 56.374 56.048 0.110 0.000 1.238 160 H CB 0.177 30.004 29.762 0.109 0.000 1.412 160 H HN -0.056 nan 8.280 nan 0.000 0.562 161 K N -0.271 120.314 120.400 0.309 0.000 3.274 161 K HA -0.188 4.176 4.320 0.072 0.000 0.300 161 K C 1.306 178.102 176.600 0.326 0.000 1.230 161 K CA 0.966 57.452 56.287 0.331 0.000 0.884 161 K CB -2.293 30.412 32.500 0.341 0.000 1.242 161 K HN 0.957 nan 8.250 nan 0.000 0.467 162 G N -1.001 108.150 108.800 0.586 0.000 2.179 162 G HA2 -0.389 3.614 3.960 0.072 0.000 0.260 162 G HA3 -0.389 3.614 3.960 0.072 0.000 0.260 162 G C 0.242 175.329 174.900 0.312 0.000 0.977 162 G CA 0.490 45.829 45.100 0.399 0.000 0.641 162 G HN 0.291 nan 8.290 nan 0.000 0.533 163 Y N 0.369 120.875 120.300 0.343 0.000 2.511 163 Y HA 0.355 4.947 4.550 0.070 0.000 0.347 163 Y C 1.439 177.499 175.900 0.266 0.000 1.257 163 Y CA 0.529 58.783 58.100 0.256 0.000 1.469 163 Y CB 0.701 39.270 38.460 0.182 0.000 1.353 163 Y HN 0.366 nan 8.280 nan 0.000 0.617 164 A N 2.183 125.198 122.820 0.326 0.000 3.074 164 A HA 0.200 4.563 4.320 0.072 0.000 0.251 164 A C 0.546 178.194 177.584 0.108 0.000 1.695 164 A CA -0.183 51.933 52.037 0.132 0.000 1.343 164 A CB -1.773 17.279 19.000 0.087 0.000 1.078 164 A HN 0.730 nan 8.150 nan 0.000 0.644 165 T N -2.585 112.043 114.554 0.123 0.000 2.828 165 T HA 0.243 4.637 4.350 0.072 0.000 0.290 165 T C 1.170 175.899 174.700 0.048 0.000 1.019 165 T CA 0.095 62.248 62.100 0.088 0.000 1.031 165 T CB 0.945 69.884 68.868 0.119 0.000 1.001 165 T HN 0.380 nan 8.240 nan 0.000 0.531 166 K N 0.815 121.239 120.400 0.041 0.000 2.059 166 K HA -0.220 4.143 4.320 0.072 0.000 0.212 166 K C 2.023 178.641 176.600 0.030 0.000 1.050 166 K CA 2.175 58.477 56.287 0.026 0.000 0.927 166 K CB -0.496 32.018 32.500 0.023 0.000 0.714 166 K HN 0.743 nan 8.250 nan 0.000 0.447 167 E N -0.802 119.431 120.200 0.055 0.000 2.077 167 E HA -0.179 4.215 4.350 0.072 0.000 0.193 167 E C 1.979 178.629 176.600 0.083 0.000 0.989 167 E CA 1.668 58.111 56.400 0.072 0.000 0.800 167 E CB -0.353 29.418 29.700 0.117 0.000 0.746 167 E HN 0.562 nan 8.360 nan 0.000 0.452 168 H N 0.126 119.108 119.070 -0.147 0.000 2.319 168 H HA -0.086 4.514 4.556 0.073 0.000 0.299 168 H C 1.982 177.262 175.328 -0.079 0.000 1.092 168 H CA 1.208 57.077 56.048 -0.298 0.000 1.302 168 H CB -0.027 29.325 29.762 -0.683 0.000 1.373 168 H HN 0.084 nan 8.280 nan 0.000 0.497 169 L N 0.519 121.724 121.223 -0.030 0.000 2.042 169 L HA -0.229 4.154 4.340 0.072 0.000 0.210 169 L C 2.392 179.242 176.870 -0.033 0.000 1.076 169 L CA 1.002 55.794 54.840 -0.080 0.000 0.749 169 L CB -0.455 41.566 42.059 -0.064 0.000 0.893 169 L HN 0.392 nan 8.230 nan 0.000 0.432 170 N N 0.195 118.888 118.700 -0.013 0.000 2.104 170 N HA -0.197 4.586 4.740 0.072 0.000 0.190 170 N C 1.762 177.242 175.510 -0.050 0.000 1.024 170 N CA 1.361 54.397 53.050 -0.024 0.000 0.853 170 N CB -0.183 38.295 38.487 -0.015 0.000 1.008 170 N HN 0.416 nan 8.380 nan 0.000 0.424 171 E N 0.343 120.506 120.200 -0.061 0.000 2.077 171 E HA -0.091 4.303 4.350 0.072 0.000 0.193 171 E C 2.035 178.529 176.600 -0.177 0.000 0.989 171 E CA 0.751 57.011 56.400 -0.234 0.000 0.800 171 E CB -0.110 29.366 29.700 -0.374 0.000 0.746 171 E HN 0.361 nan 8.360 nan 0.000 0.452 172 I N 0.711 121.327 120.570 0.077 0.000 2.226 172 I HA -0.270 3.943 4.170 0.072 0.000 0.245 172 I C 2.490 178.619 176.117 0.021 0.000 1.100 172 I CA 1.120 62.494 61.300 0.125 0.000 1.374 172 I CB -0.223 37.749 38.000 -0.046 0.000 1.057 172 I HN 0.018 nan 8.210 nan 0.000 0.413 173 R N 0.574 121.062 120.500 -0.020 0.000 2.096 173 R HA -0.183 4.200 4.340 0.072 0.000 0.235 173 R C 2.340 178.628 176.300 -0.020 0.000 1.127 173 R CA 1.268 57.354 56.100 -0.024 0.000 0.968 173 R CB -0.214 30.069 30.300 -0.029 0.000 0.861 173 R HN 0.343 nan 8.270 nan 0.000 0.440 174 K N 0.416 120.793 120.400 -0.038 0.000 2.098 174 K HA -0.038 4.325 4.320 0.072 0.000 0.203 174 K C 1.034 177.619 176.600 -0.025 0.000 1.051 174 K CA 1.392 57.655 56.287 -0.040 0.000 0.957 174 K CB 0.205 32.665 32.500 -0.067 0.000 0.738 174 K HN 0.124 nan 8.250 nan 0.000 0.447 175 N N -0.750 117.930 118.700 -0.032 0.000 2.388 175 N HA 0.130 4.913 4.740 0.072 0.000 0.176 175 N C -0.232 175.364 175.510 0.143 0.000 1.062 175 N CA 0.449 53.517 53.050 0.031 0.000 0.895 175 N CB 1.278 39.731 38.487 -0.057 0.000 1.018 175 N HN 0.326 nan 8.380 nan 0.000 0.456 176 G N 0.012 108.903 108.800 0.151 0.000 2.629 176 G HA2 -0.151 3.853 3.960 0.072 0.000 0.686 176 G HA3 -0.151 3.853 3.960 0.072 0.000 0.686 176 G C -0.624 174.414 174.900 0.231 0.000 1.232 176 G CA -0.928 44.263 45.100 0.152 0.000 0.803 176 G HN 0.030 nan 8.290 nan 0.000 0.638 177 V N 1.581 121.566 119.914 0.119 0.000 2.999 177 V HA 0.443 4.606 4.120 0.072 0.000 0.307 177 V C 1.307 177.597 176.094 0.326 0.000 1.084 177 V CA 0.173 62.523 62.300 0.083 0.000 1.155 177 V CB 1.027 32.882 31.823 0.055 0.000 0.975 177 V HN 0.674 nan 8.190 nan 0.000 0.490 178 L N 4.442 125.861 121.223 0.326 0.000 2.313 178 L HA 0.421 4.805 4.340 0.072 0.000 0.268 178 L C -1.636 175.053 176.870 -0.303 0.000 1.010 178 L CA -1.760 53.049 54.840 -0.052 0.000 0.814 178 L CB 1.721 43.450 42.059 -0.549 0.000 1.304 178 L HN 0.383 nan 8.230 nan 0.000 0.441 179 P HA -0.121 nan 4.420 nan 0.000 0.222 179 P C 1.323 178.355 177.300 -0.446 0.000 1.147 179 P CA 1.127 63.809 63.100 -0.696 0.000 0.790 179 P CB 0.010 31.313 31.700 -0.661 0.000 0.780 180 I N -5.239 115.000 120.570 -0.551 0.000 3.428 180 I HA 0.076 4.289 4.170 0.072 0.000 0.286 180 I C 0.523 176.283 176.117 -0.595 0.000 1.287 180 I CA 0.022 60.945 61.300 -0.629 0.000 1.396 180 I CB -1.058 36.358 38.000 -0.973 0.000 1.062 180 I HN -0.134 nan 8.210 nan 0.000 0.471 181 H N 2.020 120.878 119.070 -0.353 0.000 2.690 181 H HA 0.338 4.938 4.556 0.074 0.000 0.365 181 H C -0.050 175.115 175.328 -0.271 0.000 1.142 181 H CA -0.106 55.794 56.048 -0.247 0.000 1.417 181 H CB 0.547 30.221 29.762 -0.146 0.000 1.446 181 H HN 0.142 nan 8.280 nan 0.000 0.599 182 R N 3.211 123.578 120.500 -0.221 0.000 2.419 182 R HA 0.064 4.447 4.340 0.072 0.000 0.305 182 R C 0.665 176.820 176.300 -0.241 0.000 1.242 182 R CA -0.129 55.705 56.100 -0.444 0.000 1.105 182 R CB 0.093 29.745 30.300 -1.081 0.000 1.116 182 R HN 0.568 nan 8.270 nan 0.000 0.523 183 L N 0.877 122.039 121.223 -0.102 0.000 2.265 183 L HA -0.166 4.218 4.340 0.072 0.000 0.215 183 L C 2.052 178.941 176.870 0.032 0.000 1.117 183 L CA 1.250 56.092 54.840 0.004 0.000 0.782 183 L CB -0.325 41.766 42.059 0.053 0.000 0.914 183 L HN 0.572 nan 8.230 nan 0.000 0.441 184 S N -1.359 114.364 115.700 0.040 0.000 2.562 184 S HA 0.064 4.578 4.470 0.072 0.000 0.221 184 S C 0.545 175.317 174.600 0.288 0.000 0.975 184 S CA -0.274 58.003 58.200 0.129 0.000 0.918 184 S CB -0.234 63.039 63.200 0.122 0.000 0.772 184 S HN 0.041 nan 8.310 nan 0.000 0.531 185 F N 2.952 122.888 119.950 -0.022 0.000 2.427 185 F HA 0.485 5.054 4.527 0.071 0.000 0.352 185 F C 1.565 177.350 175.800 -0.026 0.000 1.100 185 F CA -1.965 56.020 58.000 -0.025 0.000 1.191 185 F CB 1.044 40.028 39.000 -0.027 0.000 1.128 185 F HN 0.116 nan 8.300 nan 0.000 0.533 186 E N 4.453 124.716 120.200 0.104 0.000 2.086 186 E HA -0.200 4.194 4.350 0.072 0.000 0.200 186 E C -1.012 175.610 176.600 0.038 0.000 1.012 186 E CA 2.054 58.480 56.400 0.043 0.000 0.812 186 E CB -1.076 28.622 29.700 -0.002 0.000 0.743 186 E HN 0.361 nan 8.360 nan 0.000 0.453 187 P HA -0.123 nan 4.420 nan 0.000 0.218 187 P C 1.301 178.589 177.300 -0.020 0.000 1.148 187 P CA 1.122 64.225 63.100 0.006 0.000 0.822 187 P CB 0.079 31.782 31.700 0.006 0.000 0.784 188 V N -0.720 119.196 119.914 0.004 0.000 2.331 188 V HA -0.128 4.036 4.120 0.072 0.000 0.242 188 V C 2.349 178.434 176.094 -0.014 0.000 1.034 188 V CA 1.063 63.339 62.300 -0.040 0.000 1.027 188 V CB -1.276 30.533 31.823 -0.023 0.000 0.667 188 V HN 0.012 nan 8.190 nan 0.000 0.457 189 L N 1.473 122.710 121.223 0.023 0.000 2.079 189 L HA -0.223 4.160 4.340 0.072 0.000 0.210 189 L C 2.565 179.434 176.870 -0.002 0.000 1.081 189 L CA 2.472 57.323 54.840 0.018 0.000 0.752 189 L CB -0.729 41.350 42.059 0.035 0.000 0.896 189 L HN 0.668 nan 8.230 nan 0.000 0.433 190 E N -1.164 119.033 120.200 -0.005 0.000 2.347 190 E HA -0.184 4.209 4.350 0.072 0.000 0.196 190 E C 1.858 178.445 176.600 -0.022 0.000 1.008 190 E CA 1.122 57.514 56.400 -0.014 0.000 0.852 190 E CB -0.354 29.338 29.700 -0.013 0.000 0.783 190 E HN 0.604 nan 8.360 nan 0.000 0.505 191 L N 0.300 121.505 121.223 -0.029 0.000 2.463 191 L HA 0.186 4.569 4.340 0.072 0.000 0.219 191 L C 0.956 177.806 176.870 -0.034 0.000 1.088 191 L CA -0.455 54.364 54.840 -0.035 0.000 0.849 191 L CB 0.114 42.143 42.059 -0.050 0.000 1.012 191 L HN 0.180 nan 8.230 nan 0.000 0.468 192 L N 1.559 122.763 121.223 -0.031 0.000 2.455 192 L HA 0.131 4.514 4.340 0.072 0.000 0.272 192 L C 0.575 177.417 176.870 -0.046 0.000 1.174 192 L CA 0.410 55.228 54.840 -0.037 0.000 0.869 192 L CB 0.794 42.844 42.059 -0.015 0.000 1.130 192 L HN 0.099 nan 8.230 nan 0.000 0.474 193 T N -0.258 114.256 114.554 -0.068 0.000 2.943 193 T HA 0.274 4.668 4.350 0.072 0.000 0.284 193 T C 0.705 175.368 174.700 -0.062 0.000 1.015 193 T CA -0.415 61.650 62.100 -0.058 0.000 1.042 193 T CB 1.125 69.960 68.868 -0.056 0.000 1.055 193 T HN 0.651 nan 8.240 nan 0.000 0.500 194 D N 0.252 120.631 120.400 -0.035 0.000 2.123 194 D HA -0.118 4.566 4.640 0.072 0.000 0.196 194 D C 1.344 177.643 176.300 -0.002 0.000 0.992 194 D CA 1.292 55.286 54.000 -0.010 0.000 0.833 194 D CB 0.003 40.801 40.800 -0.002 0.000 0.954 194 D HN 0.589 nan 8.370 nan 0.000 0.455 195 D N -0.413 119.970 120.400 -0.028 0.000 2.117 195 D HA -0.128 4.555 4.640 0.072 0.000 0.197 195 D C 1.938 178.179 176.300 -0.098 0.000 0.987 195 D CA 0.420 54.399 54.000 -0.036 0.000 0.829 195 D CB -0.296 40.483 40.800 -0.034 0.000 0.961 195 D HN 0.200 nan 8.370 nan 0.000 0.460 196 L N 0.402 121.519 121.223 -0.178 0.000 2.056 196 L HA -0.039 4.344 4.340 0.072 0.000 0.207 196 L C 2.023 178.527 176.870 -0.610 0.000 1.078 196 L CA 1.165 55.775 54.840 -0.382 0.000 0.749 196 L CB -0.691 41.124 42.059 -0.407 0.000 0.901 196 L HN -0.004 nan 8.230 nan 0.000 0.433 197 L N -0.282 120.735 121.223 -0.344 0.000 2.017 197 L HA -0.185 4.199 4.340 0.072 0.000 0.208 197 L C 2.693 179.621 176.870 0.097 0.000 1.073 197 L CA 1.713 56.477 54.840 -0.127 0.000 0.745 197 L CB -0.591 41.524 42.059 0.092 0.000 0.894 197 L HN 0.232 nan 8.230 nan 0.000 0.432 198 R N -0.567 120.007 120.500 0.123 0.000 2.091 198 R HA -0.215 4.168 4.340 0.072 0.000 0.238 198 R C 2.249 178.539 176.300 -0.016 0.000 1.136 198 R CA 1.630 57.773 56.100 0.073 0.000 0.959 198 R CB -0.455 29.911 30.300 0.110 0.000 0.856 198 R HN 0.540 nan 8.270 nan 0.000 0.437 199 E N 0.180 120.352 120.200 -0.047 0.000 2.070 199 E HA -0.225 4.168 4.350 0.072 0.000 0.197 199 E C 1.588 178.257 176.600 0.115 0.000 1.004 199 E CA 1.387 57.781 56.400 -0.010 0.000 0.805 199 E CB -0.033 29.641 29.700 -0.042 0.000 0.744 199 E HN 0.152 nan 8.360 nan 0.000 0.451 200 F N 0.098 120.061 119.950 0.021 0.000 2.091 200 F HA -0.187 4.384 4.527 0.074 0.000 0.299 200 F C 2.250 178.047 175.800 -0.005 0.000 1.103 200 F CA 0.996 59.011 58.000 0.026 0.000 1.228 200 F CB -1.318 37.724 39.000 0.071 0.000 0.984 200 F HN 0.157 nan 8.300 nan 0.000 0.477 201 F N 1.097 121.025 119.950 -0.036 0.000 2.113 201 F HA -0.161 4.409 4.527 0.072 0.000 0.297 201 F C 2.530 178.214 175.800 -0.193 0.000 1.103 201 F CA 1.878 59.717 58.000 -0.269 0.000 1.248 201 F CB -0.798 37.656 39.000 -0.912 0.000 0.999 201 F HN 0.138 nan 8.300 nan 0.000 0.475 202 E N 0.325 120.355 120.200 -0.283 0.000 2.097 202 E HA -0.275 4.119 4.350 0.072 0.000 0.196 202 E C 1.819 178.281 176.600 -0.230 0.000 1.000 202 E CA 1.692 57.926 56.400 -0.277 0.000 0.804 202 E CB -0.183 29.448 29.700 -0.116 0.000 0.740 202 E HN 0.432 nan 8.360 nan 0.000 0.454 203 K N -1.024 119.300 120.400 -0.126 0.000 2.487 203 K HA 0.074 4.438 4.320 0.072 0.000 0.192 203 K C 0.887 177.424 176.600 -0.104 0.000 1.027 203 K CA 0.439 56.679 56.287 -0.077 0.000 1.054 203 K CB 0.456 32.962 32.500 0.009 0.000 0.824 203 K HN 0.335 nan 8.250 nan 0.000 0.510 204 G N 1.567 110.261 108.800 -0.177 0.000 2.176 204 G HA2 -0.262 3.741 3.960 0.072 0.000 0.252 204 G HA3 -0.262 3.741 3.960 0.072 0.000 0.252 204 G C 0.544 175.407 174.900 -0.061 0.000 1.024 204 G CA 0.094 45.107 45.100 -0.145 0.000 0.755 204 G HN 0.269 nan 8.290 nan 0.000 0.507 205 L N -0.459 120.745 121.223 -0.032 0.000 2.375 205 L HA 0.386 4.769 4.340 0.072 0.000 0.215 205 L C 1.638 178.471 176.870 -0.062 0.000 1.108 205 L CA 0.930 55.736 54.840 -0.057 0.000 0.830 205 L CB -0.121 41.883 42.059 -0.092 0.000 0.959 205 L HN 0.633 nan 8.230 nan 0.000 0.457 206 I N -4.397 116.199 120.570 0.043 0.000 2.828 206 I HA 0.488 4.701 4.170 0.072 0.000 0.302 206 I C 0.143 176.383 176.117 0.206 0.000 1.101 206 I CA -0.832 60.526 61.300 0.097 0.000 1.031 206 I CB 2.065 40.159 38.000 0.157 0.000 1.231 206 I HN -0.142 nan 8.210 nan 0.000 0.427 207 S N 1.872 117.672 115.700 0.167 0.000 2.593 207 S HA 0.142 4.655 4.470 0.072 0.000 0.269 207 S C 0.828 175.594 174.600 0.278 0.000 1.334 207 S CA 0.016 58.337 58.200 0.201 0.000 1.015 207 S CB 1.500 64.762 63.200 0.104 0.000 0.912 207 S HN 0.924 nan 8.310 nan 0.000 0.541 208 E N 1.230 121.611 120.200 0.302 0.000 2.085 208 E HA -0.237 4.157 4.350 0.072 0.000 0.194 208 E C 1.344 177.955 176.600 0.018 0.000 0.994 208 E CA 1.371 57.808 56.400 0.062 0.000 0.801 208 E CB -0.204 29.573 29.700 0.129 0.000 0.743 208 E HN 0.697 nan 8.360 nan 0.000 0.453 209 N N 0.567 119.293 118.700 0.042 0.000 2.120 209 N HA -0.182 4.601 4.740 0.072 0.000 0.188 209 N C 1.816 177.312 175.510 -0.024 0.000 1.024 209 N CA 1.057 54.105 53.050 -0.003 0.000 0.852 209 N CB -0.391 38.096 38.487 -0.001 0.000 1.003 209 N HN 0.174 nan 8.380 nan 0.000 0.424 210 R N -0.347 120.159 120.500 0.010 0.000 2.075 210 R HA -0.080 4.304 4.340 0.072 0.000 0.232 210 R C 2.091 178.420 176.300 0.049 0.000 1.126 210 R CA 0.833 56.937 56.100 0.007 0.000 0.963 210 R CB -0.399 29.916 30.300 0.026 0.000 0.858 210 R HN 0.150 nan 8.270 nan 0.000 0.435 211 F N 2.044 121.943 119.950 -0.085 0.000 2.095 211 F HA -0.193 4.377 4.527 0.072 0.000 0.298 211 F C 1.713 177.421 175.800 -0.154 0.000 1.104 211 F CA 1.985 59.904 58.000 -0.136 0.000 1.232 211 F CB -0.302 38.469 39.000 -0.382 0.000 0.987 211 F HN 0.087 nan 8.300 nan 0.000 0.475 212 E N -0.333 119.665 120.200 -0.336 0.000 2.077 212 E HA -0.254 4.140 4.350 0.072 0.000 0.193 212 E C 2.257 178.699 176.600 -0.264 0.000 0.989 212 E CA 1.193 57.360 56.400 -0.388 0.000 0.800 212 E CB -0.260 29.311 29.700 -0.215 0.000 0.746 212 E HN 0.264 nan 8.360 nan 0.000 0.452 213 R N 1.032 121.434 120.500 -0.163 0.000 2.080 213 R HA -0.161 4.222 4.340 0.072 0.000 0.236 213 R C 2.073 178.304 176.300 -0.115 0.000 1.137 213 R CA 1.481 57.512 56.100 -0.115 0.000 0.943 213 R CB -0.270 29.978 30.300 -0.087 0.000 0.846 213 R HN 0.100 nan 8.270 nan 0.000 0.431 214 I N 0.480 120.981 120.570 -0.114 0.000 2.353 214 I HA -0.143 4.070 4.170 0.072 0.000 0.248 214 I C 2.124 178.159 176.117 -0.136 0.000 1.119 214 I CA 0.739 61.990 61.300 -0.083 0.000 1.417 214 I CB -1.191 36.801 38.000 -0.012 0.000 1.078 214 I HN 0.237 nan 8.210 nan 0.000 0.421 215 L N 1.479 122.540 121.223 -0.269 0.000 2.079 215 L HA -0.199 4.185 4.340 0.072 0.000 0.210 215 L C 2.212 178.964 176.870 -0.196 0.000 1.081 215 L CA 1.733 56.390 54.840 -0.305 0.000 0.752 215 L CB -0.787 40.916 42.059 -0.593 0.000 0.896 215 L HN 0.235 nan 8.230 nan 0.000 0.433 216 N N -0.562 118.033 118.700 -0.176 0.000 2.084 216 N HA -0.168 4.615 4.740 0.072 0.000 0.190 216 N C 1.927 177.390 175.510 -0.077 0.000 1.030 216 N CA 1.593 54.575 53.050 -0.114 0.000 0.849 216 N CB -0.429 37.999 38.487 -0.098 0.000 1.012 216 N HN 0.348 nan 8.380 nan 0.000 0.423 217 L N 0.698 121.880 121.223 -0.068 0.000 2.046 217 L HA -0.120 4.264 4.340 0.072 0.000 0.208 217 L C 2.310 179.156 176.870 -0.039 0.000 1.077 217 L CA 0.850 55.666 54.840 -0.040 0.000 0.747 217 L CB -0.421 41.623 42.059 -0.025 0.000 0.896 217 L HN 0.137 nan 8.230 nan 0.000 0.432 218 L N -0.681 120.511 121.223 -0.052 0.000 2.056 218 L HA -0.113 4.270 4.340 0.072 0.000 0.207 218 L C 2.643 179.486 176.870 -0.046 0.000 1.078 218 L CA 1.284 56.097 54.840 -0.046 0.000 0.749 218 L CB -0.962 41.065 42.059 -0.054 0.000 0.901 218 L HN 0.311 nan 8.230 nan 0.000 0.433 219 G N -0.358 108.407 108.800 -0.059 0.000 2.422 219 G HA2 -0.200 3.803 3.960 0.072 0.000 0.218 219 G HA3 -0.200 3.803 3.960 0.072 0.000 0.218 219 G C 1.142 176.019 174.900 -0.038 0.000 1.146 219 G CA 0.537 45.606 45.100 -0.052 0.000 0.769 219 G HN 0.429 nan 8.290 nan 0.000 0.547 220 A N 0.267 123.065 122.820 -0.037 0.000 3.033 220 A HA 0.616 4.980 4.320 0.072 0.000 0.250 220 A C 0.799 178.370 177.584 -0.022 0.000 1.633 220 A CA -0.161 51.859 52.037 -0.027 0.000 1.290 220 A CB -0.317 18.668 19.000 -0.025 0.000 1.048 220 A HN 0.396 nan 8.150 nan 0.000 0.648 221 R N 0.000 120.487 120.500 -0.022 0.000 2.786 221 R HA 0.000 4.383 4.340 0.072 0.000 0.208 221 R CA 0.000 56.089 56.100 -0.018 0.000 0.921 221 R CB 0.000 30.289 30.300 -0.018 0.000 0.687 221 R HN 0.000 nan 8.270 nan 0.000 0.535