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 2isj_1_A DATA FIRST_RESID 9 DATA SEQUENCE LTAAGAFSSD ERAAVYRAIE TRRDVRDEFL PEPLSEELIA RLLGAAHQAP DATA SEQUENCE SVGFMQPWNF VLVRQDETRE KVWQAFQRAN DEAAEMFSGE RQAKYRSLKL DATA SEQUENCE EGIRKAPLSI CVTCDRTRGG AVVLGRTHNP QMDLYSTVCA VQNLWLAARA DATA SEQUENCE EGVGVGWVSI FHESEIKAIL GIPDHVEIVA WLCLGFVDRL YQEPELAAKG DATA SEQUENCE WRQRLPLEDL VFEEGWGVR 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 9 L HA 0.000 nan 4.340 nan 0.000 0.249 9 L C 0.000 176.874 176.870 0.007 0.000 1.165 9 L CA 0.000 54.842 54.840 0.003 0.000 0.813 9 L CB 0.000 42.060 42.059 0.001 0.000 0.961 10 T N -0.019 114.542 114.554 0.010 0.000 2.940 10 T HA 0.826 5.160 4.350 -0.027 0.000 0.288 10 T C -0.131 174.580 174.700 0.017 0.000 1.045 10 T CA 0.251 62.359 62.100 0.013 0.000 1.018 10 T CB 1.748 70.625 68.868 0.015 0.000 1.151 10 T HN 1.049 nan 8.240 nan 0.000 0.529 11 A N 1.236 124.067 122.820 0.018 0.000 2.462 11 A HA 0.681 4.985 4.320 -0.027 0.000 0.243 11 A C 0.289 177.892 177.584 0.031 0.000 1.076 11 A CA 0.140 52.191 52.037 0.022 0.000 0.773 11 A CB -0.588 18.423 19.000 0.020 0.000 1.010 11 A HN 1.366 nan 8.150 nan 0.000 0.493 12 A N 1.015 123.856 122.820 0.036 0.000 2.606 12 A HA 0.932 5.236 4.320 -0.027 0.000 0.293 12 A C -0.056 177.561 177.584 0.055 0.000 1.082 12 A CA 0.054 52.123 52.037 0.054 0.000 0.685 12 A CB 1.303 20.335 19.000 0.054 0.000 1.284 12 A HN 2.388 nan 8.150 nan 0.000 0.408 13 G N -1.081 107.767 108.800 0.080 0.000 2.561 13 G HA2 0.742 4.686 3.960 -0.027 0.000 0.310 13 G HA3 0.742 4.686 3.960 -0.027 0.000 0.310 13 G C -0.235 174.727 174.900 0.104 0.000 1.292 13 G CA 0.263 45.405 45.100 0.070 0.000 0.811 13 G HN 1.950 nan 8.290 nan 0.000 0.482 14 A N -0.673 122.199 122.820 0.086 0.000 2.406 14 A HA 0.615 4.919 4.320 -0.027 0.000 0.243 14 A C -0.150 177.595 177.584 0.267 0.000 1.082 14 A CA -0.079 52.015 52.037 0.096 0.000 0.786 14 A CB -0.061 18.976 19.000 0.062 0.000 1.029 14 A HN 0.492 nan 8.150 nan 0.000 0.495 15 F N 0.534 120.497 119.950 0.021 0.000 2.426 15 F HA 0.312 4.846 4.527 0.012 0.000 0.309 15 F C 1.702 177.517 175.800 0.025 0.000 1.246 15 F CA -0.549 57.462 58.000 0.020 0.000 1.229 15 F CB 0.362 39.374 39.000 0.019 0.000 1.255 15 F HN 0.719 nan 8.300 nan 0.000 0.558 16 S N -0.573 115.239 115.700 0.187 0.000 2.617 16 S HA 0.071 4.525 4.470 -0.027 0.000 0.259 16 S C 1.312 175.988 174.600 0.128 0.000 1.301 16 S CA -0.006 58.258 58.200 0.107 0.000 0.984 16 S CB 0.875 64.101 63.200 0.044 0.000 0.954 16 S HN 0.593 nan 8.310 nan 0.000 0.572 17 S N 0.391 116.144 115.700 0.088 0.000 2.370 17 S HA -0.152 4.301 4.470 -0.027 0.000 0.226 17 S C 1.313 175.967 174.600 0.090 0.000 1.033 17 S CA 1.719 59.968 58.200 0.083 0.000 1.011 17 S CB -1.012 62.219 63.200 0.051 0.000 0.852 17 S HN 0.754 nan 8.310 nan 0.000 0.457 18 D N 0.887 121.329 120.400 0.070 0.000 2.144 18 D HA -0.043 4.581 4.640 -0.027 0.000 0.200 18 D C 2.060 178.413 176.300 0.088 0.000 0.978 18 D CA 0.973 55.011 54.000 0.063 0.000 0.833 18 D CB -0.356 40.465 40.800 0.035 0.000 0.961 18 D HN 0.607 nan 8.370 nan 0.000 0.470 19 E N 0.335 120.596 120.200 0.102 0.000 2.072 19 E HA -0.098 4.235 4.350 -0.027 0.000 0.191 19 E C 2.201 178.973 176.600 0.287 0.000 0.985 19 E CA 0.560 57.045 56.400 0.143 0.000 0.801 19 E CB 0.068 29.797 29.700 0.047 0.000 0.750 19 E HN 0.123 nan 8.360 nan 0.000 0.452 20 R N 0.345 121.020 120.500 0.292 0.000 2.092 20 R HA -0.067 4.256 4.340 -0.027 0.000 0.231 20 R C 2.247 178.729 176.300 0.302 0.000 1.119 20 R CA 1.139 57.406 56.100 0.278 0.000 0.970 20 R CB -0.156 30.300 30.300 0.260 0.000 0.864 20 R HN 0.104 nan 8.270 nan 0.000 0.440 21 A N 0.520 123.473 122.820 0.222 0.000 1.930 21 A HA -0.048 4.255 4.320 -0.027 0.000 0.217 21 A C 2.243 179.925 177.584 0.163 0.000 1.175 21 A CA 1.515 53.665 52.037 0.188 0.000 0.627 21 A CB -0.512 18.552 19.000 0.107 0.000 0.815 21 A HN 0.397 nan 8.150 nan 0.000 0.443 22 A N -0.582 122.317 122.820 0.132 0.000 1.930 22 A HA 0.083 4.386 4.320 -0.027 0.000 0.217 22 A C 2.187 179.825 177.584 0.090 0.000 1.175 22 A CA 1.561 53.657 52.037 0.098 0.000 0.627 22 A CB -0.719 18.330 19.000 0.080 0.000 0.815 22 A HN 0.322 nan 8.150 nan 0.000 0.443 23 V N -1.497 118.472 119.914 0.091 0.000 2.270 23 V HA -0.271 3.833 4.120 -0.027 0.000 0.245 23 V C 2.305 178.353 176.094 -0.077 0.000 1.043 23 V CA 1.914 64.206 62.300 -0.014 0.000 1.014 23 V CB -1.046 30.717 31.823 -0.100 0.000 0.645 23 V HN 0.683 nan 8.190 nan 0.000 0.447 24 Y N -0.138 120.173 120.300 0.019 0.000 2.421 24 Y HA -0.117 4.411 4.550 -0.036 0.000 0.292 24 Y C 2.660 178.561 175.900 0.001 0.000 1.136 24 Y CA 1.445 59.545 58.100 0.000 0.000 1.255 24 Y CB -0.219 38.239 38.460 -0.004 0.000 0.991 24 Y HN 0.081 nan 8.280 nan 0.000 0.552 25 R N 0.199 120.786 120.500 0.145 0.000 2.090 25 R HA -0.127 4.196 4.340 -0.027 0.000 0.228 25 R C 2.324 178.658 176.300 0.056 0.000 1.110 25 R CA 1.073 57.226 56.100 0.090 0.000 0.973 25 R CB -0.280 30.064 30.300 0.074 0.000 0.869 25 R HN 0.304 nan 8.270 nan 0.000 0.440 26 A N 1.059 123.904 122.820 0.041 0.000 1.873 26 A HA -0.102 4.202 4.320 -0.027 0.000 0.215 26 A C 2.114 179.694 177.584 -0.007 0.000 1.186 26 A CA 1.163 53.213 52.037 0.022 0.000 0.616 26 A CB -0.464 18.548 19.000 0.020 0.000 0.823 26 A HN 0.308 nan 8.150 nan 0.000 0.442 27 I N -0.249 120.309 120.570 -0.020 0.000 2.208 27 I HA -0.276 3.877 4.170 -0.027 0.000 0.245 27 I C 2.352 178.453 176.117 -0.026 0.000 1.097 27 I CA 1.741 63.015 61.300 -0.044 0.000 1.363 27 I CB -0.374 37.595 38.000 -0.052 0.000 1.051 27 I HN 0.435 nan 8.210 nan 0.000 0.413 28 E N -0.288 119.926 120.200 0.023 0.000 2.299 28 E HA -0.106 4.227 4.350 -0.027 0.000 0.193 28 E C 1.792 178.395 176.600 0.005 0.000 0.998 28 E CA 1.500 57.913 56.400 0.021 0.000 0.851 28 E CB 0.087 29.819 29.700 0.053 0.000 0.795 28 E HN 0.569 nan 8.360 nan 0.000 0.492 29 T N -0.937 113.621 114.554 0.008 0.000 3.044 29 T HA 0.094 4.428 4.350 -0.027 0.000 0.260 29 T C 0.704 175.409 174.700 0.009 0.000 1.019 29 T CA -0.627 61.481 62.100 0.014 0.000 0.921 29 T CB -0.109 68.776 68.868 0.028 0.000 1.053 29 T HN -0.010 nan 8.240 nan 0.000 0.533 30 R N 1.679 122.165 120.500 -0.023 0.000 2.537 30 R HA 0.487 4.811 4.340 -0.027 0.000 0.280 30 R C -0.086 176.182 176.300 -0.054 0.000 1.058 30 R CA -0.402 55.680 56.100 -0.029 0.000 1.057 30 R CB 0.422 30.651 30.300 -0.118 0.000 0.973 30 R HN 0.058 nan 8.270 nan 0.000 0.438 31 R N 1.590 122.123 120.500 0.056 0.000 2.919 31 R HA 0.219 4.543 4.340 -0.027 0.000 0.260 31 R C -1.064 175.399 176.300 0.273 0.000 1.067 31 R CA -1.125 55.026 56.100 0.085 0.000 1.003 31 R CB 1.531 31.893 30.300 0.102 0.000 1.192 31 R HN 0.827 nan 8.270 nan 0.000 0.488 32 D N 0.643 121.206 120.400 0.271 0.000 2.359 32 D HA 0.256 4.879 4.640 -0.027 0.000 0.230 32 D C -0.781 175.637 176.300 0.197 0.000 1.118 32 D CA -0.365 53.916 54.000 0.469 0.000 0.844 32 D CB 1.004 42.065 40.800 0.435 0.000 1.059 32 D HN 0.050 nan 8.370 nan 0.000 0.493 33 V N 4.938 124.940 119.914 0.146 0.000 2.481 33 V HA 0.434 4.537 4.120 -0.027 0.000 0.286 33 V C 0.913 176.941 176.094 -0.110 0.000 1.042 33 V CA -0.364 61.861 62.300 -0.125 0.000 0.928 33 V CB 1.539 33.085 31.823 -0.463 0.000 0.986 33 V HN 0.615 nan 8.190 nan 0.000 0.462 34 R N 1.534 121.949 120.500 -0.143 0.000 2.306 34 R HA 0.216 4.540 4.340 -0.027 0.000 0.183 34 R C 0.870 177.202 176.300 0.054 0.000 0.937 34 R CA 0.045 56.173 56.100 0.046 0.000 1.118 34 R CB -0.022 30.281 30.300 0.005 0.000 1.224 34 R HN 0.661 nan 8.270 nan 0.000 0.597 35 D N -0.135 120.241 120.400 -0.039 0.000 2.433 35 D HA 0.071 4.695 4.640 -0.027 0.000 0.211 35 D C 0.271 176.560 176.300 -0.019 0.000 1.114 35 D CA 0.304 54.316 54.000 0.020 0.000 0.837 35 D CB 0.579 41.403 40.800 0.039 0.000 0.984 35 D HN 0.019 nan 8.370 nan 0.000 0.505 36 E N -0.863 119.236 120.200 -0.168 0.000 2.474 36 E HA 0.154 4.488 4.350 -0.027 0.000 0.195 36 E C -0.195 176.349 176.600 -0.092 0.000 1.039 36 E CA -0.205 56.123 56.400 -0.120 0.000 0.881 36 E CB -0.046 29.587 29.700 -0.112 0.000 0.970 36 E HN 0.163 nan 8.360 nan 0.000 0.486 37 F N 1.304 121.285 119.950 0.051 0.000 2.623 37 F HA -0.036 4.474 4.527 -0.028 0.000 0.383 37 F C 0.926 176.757 175.800 0.052 0.000 1.077 37 F CA 0.238 58.265 58.000 0.045 0.000 1.268 37 F CB -0.003 39.009 39.000 0.020 0.000 1.053 37 F HN -0.089 nan 8.300 nan 0.000 0.571 38 L N 6.077 127.467 121.223 0.278 0.000 2.439 38 L HA 0.268 4.592 4.340 -0.027 0.000 0.259 38 L C -1.165 175.816 176.870 0.186 0.000 1.129 38 L CA -1.678 53.282 54.840 0.199 0.000 0.803 38 L CB 0.892 43.076 42.059 0.208 0.000 1.161 38 L HN 0.418 nan 8.230 nan 0.000 0.462 39 P HA 0.050 nan 4.420 nan 0.000 0.255 39 P C -0.299 177.065 177.300 0.106 0.000 1.248 39 P CA 0.123 63.279 63.100 0.094 0.000 0.807 39 P CB 0.380 32.116 31.700 0.059 0.000 1.150 40 E N 1.940 122.247 120.200 0.178 0.000 2.316 40 E HA 0.230 4.564 4.350 -0.027 0.000 0.275 40 E C -2.267 174.470 176.600 0.227 0.000 1.029 40 E CA -1.890 54.633 56.400 0.205 0.000 0.871 40 E CB -0.498 29.340 29.700 0.230 0.000 1.022 40 E HN 0.216 nan 8.360 nan 0.000 0.418 41 P HA -0.010 nan 4.420 nan 0.000 0.269 41 P C -0.926 176.447 177.300 0.123 0.000 1.209 41 P CA -0.259 62.881 63.100 0.067 0.000 0.776 41 P CB 0.491 32.215 31.700 0.041 0.000 0.876 42 L N 2.096 123.294 121.223 -0.041 0.000 2.349 42 L HA 0.189 4.513 4.340 -0.027 0.000 0.275 42 L C 1.005 177.892 176.870 0.028 0.000 1.115 42 L CA 0.385 55.178 54.840 -0.079 0.000 0.820 42 L CB 0.032 41.905 42.059 -0.310 0.000 1.135 42 L HN 0.405 nan 8.230 nan 0.000 0.445 43 S N 1.761 117.531 115.700 0.117 0.000 2.569 43 S HA 0.035 4.489 4.470 -0.027 0.000 0.274 43 S C 1.028 175.636 174.600 0.013 0.000 1.353 43 S CA -0.429 57.812 58.200 0.068 0.000 1.023 43 S CB 0.609 63.860 63.200 0.085 0.000 0.876 43 S HN 0.624 nan 8.310 nan 0.000 0.540 44 E N 1.534 121.735 120.200 0.002 0.000 2.110 44 E HA -0.155 4.179 4.350 -0.027 0.000 0.193 44 E C 1.933 178.522 176.600 -0.020 0.000 0.988 44 E CA 1.533 57.922 56.400 -0.018 0.000 0.804 44 E CB -0.334 29.358 29.700 -0.014 0.000 0.745 44 E HN 0.857 nan 8.360 nan 0.000 0.458 45 E N 0.274 120.472 120.200 -0.003 0.000 2.077 45 E HA -0.178 4.155 4.350 -0.027 0.000 0.193 45 E C 2.119 178.715 176.600 -0.007 0.000 0.989 45 E CA 0.661 57.059 56.400 -0.003 0.000 0.800 45 E CB -0.112 29.593 29.700 0.009 0.000 0.746 45 E HN 0.050 nan 8.360 nan 0.000 0.452 46 L N 1.062 122.289 121.223 0.007 0.000 2.083 46 L HA -0.130 4.193 4.340 -0.027 0.000 0.209 46 L C 1.911 178.750 176.870 -0.052 0.000 1.083 46 L CA 1.481 56.322 54.840 0.001 0.000 0.752 46 L CB -0.234 41.853 42.059 0.047 0.000 0.899 46 L HN 0.106 nan 8.230 nan 0.000 0.433 47 I N -0.269 120.257 120.570 -0.073 0.000 2.252 47 I HA -0.239 3.915 4.170 -0.027 0.000 0.245 47 I C 2.603 178.645 176.117 -0.125 0.000 1.102 47 I CA 1.075 62.303 61.300 -0.119 0.000 1.385 47 I CB -0.691 37.236 38.000 -0.122 0.000 1.064 47 I HN 0.350 nan 8.210 nan 0.000 0.414 48 A N 0.882 123.649 122.820 -0.088 0.000 1.933 48 A HA -0.201 4.103 4.320 -0.027 0.000 0.218 48 A C 2.413 179.949 177.584 -0.080 0.000 1.175 48 A CA 1.425 53.413 52.037 -0.083 0.000 0.628 48 A CB -0.541 18.430 19.000 -0.048 0.000 0.814 48 A HN 0.311 nan 8.150 nan 0.000 0.444 49 R N -0.618 119.846 120.500 -0.060 0.000 2.081 49 R HA -0.041 4.282 4.340 -0.027 0.000 0.235 49 R C 2.069 178.324 176.300 -0.075 0.000 1.131 49 R CA 1.412 57.484 56.100 -0.047 0.000 0.960 49 R CB -0.528 29.758 30.300 -0.023 0.000 0.856 49 R HN 0.526 nan 8.270 nan 0.000 0.436 50 L N 0.647 121.804 121.223 -0.110 0.000 2.046 50 L HA -0.178 4.145 4.340 -0.027 0.000 0.208 50 L C 2.403 179.133 176.870 -0.234 0.000 1.077 50 L CA 1.234 55.984 54.840 -0.149 0.000 0.747 50 L CB -0.460 41.495 42.059 -0.174 0.000 0.896 50 L HN 0.206 nan 8.230 nan 0.000 0.432 51 L N -0.590 120.450 121.223 -0.305 0.000 2.141 51 L HA -0.077 4.247 4.340 -0.027 0.000 0.209 51 L C 2.676 179.380 176.870 -0.276 0.000 1.094 51 L CA 1.110 55.657 54.840 -0.489 0.000 0.763 51 L CB -1.104 40.654 42.059 -0.502 0.000 0.908 51 L HN 0.291 nan 8.230 nan 0.000 0.437 52 G N -0.120 108.603 108.800 -0.127 0.000 2.418 52 G HA2 -0.215 3.729 3.960 -0.027 0.000 0.217 52 G HA3 -0.215 3.729 3.960 -0.027 0.000 0.217 52 G C 1.802 176.714 174.900 0.021 0.000 1.158 52 G CA 0.791 45.892 45.100 0.002 0.000 0.771 52 G HN 0.443 nan 8.290 nan 0.000 0.545 53 A N 1.208 124.005 122.820 -0.038 0.000 1.902 53 A HA 0.280 4.584 4.320 -0.027 0.000 0.217 53 A C 2.820 180.370 177.584 -0.056 0.000 1.181 53 A CA 2.221 54.242 52.037 -0.026 0.000 0.623 53 A CB -0.798 18.181 19.000 -0.034 0.000 0.818 53 A HN 0.754 nan 8.150 nan 0.000 0.443 54 A N -1.099 121.635 122.820 -0.142 0.000 1.902 54 A HA -0.209 4.094 4.320 -0.027 0.000 0.217 54 A C 2.030 179.465 177.584 -0.248 0.000 1.181 54 A CA 2.068 53.963 52.037 -0.237 0.000 0.623 54 A CB -0.907 17.871 19.000 -0.369 0.000 0.818 54 A HN 0.678 nan 8.150 nan 0.000 0.443 55 H N 0.085 119.063 119.070 -0.153 0.000 2.543 55 H HA 0.007 4.546 4.556 -0.028 0.000 0.286 55 H C 1.547 177.040 175.328 0.275 0.000 1.037 55 H CA 1.563 57.703 56.048 0.153 0.000 1.250 55 H CB -0.010 29.902 29.762 0.251 0.000 1.373 55 H HN 0.574 nan 8.280 nan 0.000 0.580 56 Q N -0.463 119.396 119.800 0.097 0.000 2.280 56 Q HA 0.296 4.620 4.340 -0.027 0.000 0.201 56 Q C 0.557 176.621 176.000 0.107 0.000 0.890 56 Q CA 0.151 56.011 55.803 0.096 0.000 0.947 56 Q CB 0.796 29.581 28.738 0.078 0.000 1.081 56 Q HN 0.378 nan 8.270 nan 0.000 0.502 57 A N 3.181 126.044 122.820 0.071 0.000 2.327 57 A HA 0.345 4.649 4.320 -0.027 0.000 0.255 57 A C -1.985 175.763 177.584 0.274 0.000 1.099 57 A CA -0.914 51.178 52.037 0.091 0.000 0.801 57 A CB -0.279 18.690 19.000 -0.051 0.000 1.062 57 A HN 0.002 nan 8.150 nan 0.000 0.496 58 P HA 0.359 nan 4.420 nan 0.000 0.276 58 P C -0.710 176.823 177.300 0.389 0.000 1.252 58 P CA -0.080 63.174 63.100 0.257 0.000 0.802 58 P CB 1.301 33.096 31.700 0.158 0.000 1.035 59 S N -0.302 115.591 115.700 0.321 0.000 2.543 59 S HA 0.182 4.635 4.470 -0.027 0.000 0.271 59 S C -0.642 174.062 174.600 0.174 0.000 1.148 59 S CA -0.903 57.453 58.200 0.260 0.000 0.914 59 S CB 1.010 64.261 63.200 0.085 0.000 1.096 59 S HN 0.320 nan 8.310 nan 0.000 0.471 60 V N 3.991 123.987 119.914 0.137 0.000 2.584 60 V HA 0.399 4.503 4.120 -0.027 0.000 0.303 60 V C 1.641 177.785 176.094 0.083 0.000 1.035 60 V CA 2.240 64.603 62.300 0.104 0.000 1.172 60 V CB -0.119 31.757 31.823 0.089 0.000 0.896 60 V HN 2.340 nan 8.190 nan 0.000 0.486 61 G N 6.163 115.020 108.800 0.094 0.000 2.212 61 G HA2 -0.320 3.623 3.960 -0.027 0.000 0.267 61 G HA3 -0.320 3.623 3.960 -0.027 0.000 0.267 61 G C 0.462 175.464 174.900 0.170 0.000 1.002 61 G CA 0.484 45.642 45.100 0.097 0.000 0.729 61 G HN 2.004 nan 8.290 nan 0.000 0.517 62 F N -2.032 117.899 119.950 -0.032 0.000 3.100 62 F HA -0.275 4.235 4.527 -0.028 0.000 0.283 62 F C 1.562 177.291 175.800 -0.117 0.000 0.900 62 F CA 1.410 59.376 58.000 -0.058 0.000 1.010 62 F CB -1.479 37.501 39.000 -0.034 0.000 1.029 62 F HN 0.457 nan 8.300 nan 0.000 0.637 63 M N 0.300 119.850 119.600 -0.082 0.000 2.117 63 M HA -0.193 4.271 4.480 -0.027 0.000 0.262 63 M C 1.253 177.291 176.300 -0.436 0.000 1.065 63 M CA 2.665 57.834 55.300 -0.218 0.000 1.114 63 M CB -0.137 32.375 32.600 -0.146 0.000 1.361 63 M HN 0.436 nan 8.290 nan 0.000 0.408 64 Q N -0.773 118.642 119.800 -0.643 0.000 2.460 64 Q HA -0.167 4.157 4.340 -0.027 0.000 0.311 64 Q C -1.842 173.500 176.000 -1.097 0.000 1.396 64 Q CA 0.249 55.303 55.803 -1.248 0.000 0.838 64 Q CB -1.507 26.719 28.738 -0.854 0.000 1.140 64 Q HN 0.473 nan 8.270 nan 0.000 0.415 65 P HA -0.156 nan 4.420 nan 0.000 0.236 65 P C -0.110 177.051 177.300 -0.232 0.000 1.172 65 P CA 1.032 63.920 63.100 -0.353 0.000 0.759 65 P CB -0.210 31.394 31.700 -0.159 0.000 0.843 66 W N 0.975 122.198 121.300 -0.129 0.000 2.303 66 W HA 0.596 5.240 4.660 -0.026 0.000 0.334 66 W C -0.513 175.720 176.519 -0.476 0.000 1.197 66 W CA -0.907 56.243 57.345 -0.324 0.000 1.262 66 W CB -0.489 28.724 29.460 -0.411 0.000 1.153 66 W HN -0.258 nan 8.180 nan 0.000 0.596 67 N N 0.468 118.938 118.700 -0.383 0.000 2.329 67 N HA 0.621 5.345 4.740 -0.027 0.000 0.282 67 N C -2.024 173.103 175.510 -0.639 0.000 1.198 67 N CA -0.730 52.083 53.050 -0.395 0.000 0.790 67 N CB 1.784 40.169 38.487 -0.170 0.000 1.579 67 N HN 0.305 nan 8.380 nan 0.000 0.475 68 F N 0.401 120.340 119.950 -0.018 0.000 2.536 68 F HA 0.455 4.967 4.527 -0.026 0.000 0.322 68 F C -0.539 175.191 175.800 -0.117 0.000 1.144 68 F CA -0.928 57.015 58.000 -0.096 0.000 0.924 68 F CB 1.331 40.261 39.000 -0.117 0.000 1.181 68 F HN 0.011 nan 8.300 nan 0.000 0.438 69 V N 4.980 124.889 119.914 -0.009 0.000 2.350 69 V HA 0.333 4.437 4.120 -0.027 0.000 0.276 69 V C 0.070 176.088 176.094 -0.126 0.000 1.028 69 V CA -0.704 61.558 62.300 -0.063 0.000 0.860 69 V CB 1.291 33.064 31.823 -0.084 0.000 0.990 69 V HN 0.563 nan 8.190 nan 0.000 0.453 70 L N 5.617 126.782 121.223 -0.097 0.000 2.319 70 L HA 0.459 4.783 4.340 -0.027 0.000 0.280 70 L C -0.375 176.425 176.870 -0.116 0.000 1.099 70 L CA -0.372 54.388 54.840 -0.132 0.000 0.828 70 L CB 1.333 43.331 42.059 -0.103 0.000 1.150 70 L HN 0.359 nan 8.230 nan 0.000 0.442 71 V N 5.092 124.918 119.914 -0.147 0.000 2.326 71 V HA 0.345 4.448 4.120 -0.027 0.000 0.281 71 V C 0.487 176.553 176.094 -0.047 0.000 1.015 71 V CA -0.468 61.793 62.300 -0.066 0.000 0.823 71 V CB 1.165 32.976 31.823 -0.020 0.000 1.009 71 V HN 0.817 nan 8.190 nan 0.000 0.436 72 R N 2.831 123.314 120.500 -0.029 0.000 2.600 72 R HA 0.389 4.712 4.340 -0.027 0.000 0.392 72 R C -0.027 176.266 176.300 -0.010 0.000 1.032 72 R CA -0.404 55.678 56.100 -0.031 0.000 1.139 72 R CB 0.801 31.074 30.300 -0.045 0.000 1.400 72 R HN 0.575 nan 8.270 nan 0.000 0.566 73 Q N 0.826 120.631 119.800 0.009 0.000 2.274 73 Q HA 0.180 4.504 4.340 -0.027 0.000 0.260 73 Q C -0.150 175.863 176.000 0.021 0.000 0.974 73 Q CA -0.734 55.076 55.803 0.012 0.000 0.876 73 Q CB 1.941 30.688 28.738 0.015 0.000 1.297 73 Q HN -0.020 nan 8.270 nan 0.000 0.446 74 D N 1.633 122.039 120.400 0.010 0.000 2.123 74 D HA -0.239 4.385 4.640 -0.027 0.000 0.196 74 D C 1.489 177.803 176.300 0.023 0.000 0.992 74 D CA 1.464 55.468 54.000 0.008 0.000 0.833 74 D CB 0.195 40.992 40.800 -0.004 0.000 0.954 74 D HN 0.737 nan 8.370 nan 0.000 0.455 75 E N 0.389 120.603 120.200 0.024 0.000 2.049 75 E HA -0.198 4.136 4.350 -0.027 0.000 0.198 75 E C 1.685 178.312 176.600 0.045 0.000 1.007 75 E CA 2.041 58.459 56.400 0.031 0.000 0.809 75 E CB -0.009 29.705 29.700 0.024 0.000 0.749 75 E HN 0.147 nan 8.360 nan 0.000 0.450 76 T N 0.607 115.192 114.554 0.052 0.000 2.777 76 T HA -0.086 4.247 4.350 -0.027 0.000 0.266 76 T C 1.898 176.654 174.700 0.093 0.000 1.040 76 T CA 1.264 63.408 62.100 0.074 0.000 1.141 76 T CB -0.265 68.661 68.868 0.096 0.000 0.868 76 T HN 0.201 nan 8.240 nan 0.000 0.444 77 R N 1.060 121.618 120.500 0.098 0.000 2.091 77 R HA -0.110 4.214 4.340 -0.027 0.000 0.238 77 R C 2.528 178.897 176.300 0.114 0.000 1.136 77 R CA 1.513 57.678 56.100 0.108 0.000 0.959 77 R CB -0.263 30.080 30.300 0.071 0.000 0.856 77 R HN 0.567 nan 8.270 nan 0.000 0.437 78 E N 0.634 120.895 120.200 0.100 0.000 2.051 78 E HA -0.184 4.149 4.350 -0.027 0.000 0.192 78 E C 1.940 178.650 176.600 0.183 0.000 0.991 78 E CA 1.348 57.841 56.400 0.156 0.000 0.799 78 E CB 0.051 29.810 29.700 0.098 0.000 0.748 78 E HN 0.270 nan 8.360 nan 0.000 0.449 79 K N 0.290 120.746 120.400 0.094 0.000 2.057 79 K HA -0.124 4.180 4.320 -0.027 0.000 0.207 79 K C 2.143 178.744 176.600 0.001 0.000 1.049 79 K CA 1.199 57.514 56.287 0.046 0.000 0.931 79 K CB -0.090 32.419 32.500 0.016 0.000 0.714 79 K HN -0.027 nan 8.250 nan 0.000 0.440 80 V N 0.066 119.954 119.914 -0.043 0.000 2.307 80 V HA -0.221 3.883 4.120 -0.027 0.000 0.245 80 V C 1.921 177.982 176.094 -0.054 0.000 1.045 80 V CA 1.655 63.825 62.300 -0.216 0.000 1.024 80 V CB -0.535 30.971 31.823 -0.527 0.000 0.651 80 V HN 0.487 nan 8.190 nan 0.000 0.449 81 W N 0.967 122.219 121.300 -0.079 0.000 2.338 81 W HA -0.240 4.403 4.660 -0.028 0.000 0.304 81 W C 2.457 179.066 176.519 0.151 0.000 1.212 81 W CA 2.032 59.402 57.345 0.042 0.000 1.264 81 W CB -0.234 29.239 29.460 0.021 0.000 1.142 81 W HN 0.246 nan 8.180 nan 0.000 0.512 82 Q N -0.338 119.457 119.800 -0.009 0.000 2.167 82 Q HA -0.120 4.203 4.340 -0.027 0.000 0.202 82 Q C 2.428 178.309 176.000 -0.199 0.000 0.970 82 Q CA 1.815 57.491 55.803 -0.212 0.000 0.855 82 Q CB -0.596 28.136 28.738 -0.009 0.000 0.911 82 Q HN 0.341 nan 8.270 nan 0.000 0.438 83 A N 0.179 122.942 122.820 -0.094 0.000 1.969 83 A HA -0.176 4.128 4.320 -0.027 0.000 0.218 83 A C 1.796 179.390 177.584 0.016 0.000 1.169 83 A CA 0.969 52.974 52.037 -0.053 0.000 0.635 83 A CB -0.629 18.328 19.000 -0.072 0.000 0.810 83 A HN 0.513 nan 8.150 nan 0.000 0.445 84 F N 0.518 120.395 119.950 -0.121 0.000 2.128 84 F HA -0.148 4.363 4.527 -0.027 0.000 0.295 84 F C 2.355 178.019 175.800 -0.227 0.000 1.100 84 F CA 1.931 59.869 58.000 -0.102 0.000 1.260 84 F CB -0.294 38.603 39.000 -0.171 0.000 1.009 84 F HN 0.165 nan 8.300 nan 0.000 0.476 85 Q N 1.017 120.409 119.800 -0.680 0.000 2.061 85 Q HA -0.209 4.114 4.340 -0.027 0.000 0.204 85 Q C 2.366 178.083 176.000 -0.473 0.000 0.984 85 Q CA 2.034 57.405 55.803 -0.720 0.000 0.846 85 Q CB -0.639 27.679 28.738 -0.701 0.000 0.902 85 Q HN 0.527 nan 8.270 nan 0.000 0.421 86 R N 0.162 120.468 120.500 -0.324 0.000 2.083 86 R HA -0.098 4.225 4.340 -0.027 0.000 0.237 86 R C 2.264 178.463 176.300 -0.168 0.000 1.137 86 R CA 1.378 57.355 56.100 -0.204 0.000 0.951 86 R CB -0.452 29.754 30.300 -0.157 0.000 0.851 86 R HN 0.238 nan 8.270 nan 0.000 0.434 87 A N 1.237 123.965 122.820 -0.153 0.000 1.929 87 A HA -0.176 4.127 4.320 -0.027 0.000 0.216 87 A C 1.920 179.392 177.584 -0.187 0.000 1.176 87 A CA 1.517 53.521 52.037 -0.055 0.000 0.628 87 A CB -0.519 18.516 19.000 0.059 0.000 0.816 87 A HN 0.270 nan 8.150 nan 0.000 0.444 88 N N 0.158 118.586 118.700 -0.454 0.000 2.188 88 N HA -0.165 4.559 4.740 -0.027 0.000 0.184 88 N C 1.393 176.815 175.510 -0.146 0.000 1.018 88 N CA 1.734 54.545 53.050 -0.397 0.000 0.858 88 N CB -0.314 37.619 38.487 -0.924 0.000 0.989 88 N HN 0.529 nan 8.380 nan 0.000 0.426 89 D N -0.163 120.133 120.400 -0.173 0.000 2.144 89 D HA -0.123 4.500 4.640 -0.027 0.000 0.200 89 D C 1.770 178.031 176.300 -0.065 0.000 0.978 89 D CA 0.955 54.907 54.000 -0.080 0.000 0.833 89 D CB -0.055 40.693 40.800 -0.088 0.000 0.961 89 D HN 0.360 nan 8.370 nan 0.000 0.470 90 E N -0.530 119.625 120.200 -0.076 0.000 2.051 90 E HA -0.206 4.127 4.350 -0.027 0.000 0.192 90 E C 2.043 178.590 176.600 -0.088 0.000 0.991 90 E CA 1.018 57.384 56.400 -0.057 0.000 0.799 90 E CB -0.177 29.518 29.700 -0.009 0.000 0.748 90 E HN 0.359 nan 8.360 nan 0.000 0.449 91 A N 1.105 123.867 122.820 -0.096 0.000 1.902 91 A HA -0.159 4.145 4.320 -0.027 0.000 0.217 91 A C 2.369 179.786 177.584 -0.278 0.000 1.181 91 A CA 1.855 53.800 52.037 -0.153 0.000 0.623 91 A CB -0.777 18.192 19.000 -0.051 0.000 0.818 91 A HN 0.394 nan 8.150 nan 0.000 0.443 92 A N -0.528 122.155 122.820 -0.228 0.000 1.908 92 A HA -0.170 4.133 4.320 -0.027 0.000 0.218 92 A C 1.835 179.396 177.584 -0.038 0.000 1.181 92 A CA 2.043 53.977 52.037 -0.171 0.000 0.627 92 A CB -0.426 18.618 19.000 0.073 0.000 0.818 92 A HN 0.424 nan 8.150 nan 0.000 0.445 93 E N -0.901 119.263 120.200 -0.060 0.000 2.512 93 E HA 0.126 4.459 4.350 -0.027 0.000 0.195 93 E C 1.391 177.926 176.600 -0.108 0.000 1.083 93 E CA 0.298 56.669 56.400 -0.049 0.000 0.873 93 E CB -0.331 29.343 29.700 -0.044 0.000 0.897 93 E HN 0.653 nan 8.360 nan 0.000 0.514 94 M N -0.734 118.734 119.600 -0.221 0.000 2.428 94 M HA 0.180 4.643 4.480 -0.027 0.000 0.239 94 M C -0.530 175.420 176.300 -0.584 0.000 1.121 94 M CA 0.097 55.152 55.300 -0.408 0.000 1.019 94 M CB 0.472 32.741 32.600 -0.552 0.000 1.485 94 M HN -0.059 nan 8.290 nan 0.000 0.484 95 F N -1.191 118.704 119.950 -0.093 0.000 2.594 95 F HA 0.533 5.043 4.527 -0.027 0.000 0.335 95 F C 0.391 176.184 175.800 -0.012 0.000 1.058 95 F CA -0.760 57.219 58.000 -0.035 0.000 0.981 95 F CB 1.582 40.580 39.000 -0.003 0.000 1.289 95 F HN -0.259 nan 8.300 nan 0.000 0.490 96 S N -0.963 114.872 115.700 0.225 0.000 2.732 96 S HA 0.725 5.178 4.470 -0.027 0.000 0.293 96 S C 0.176 174.842 174.600 0.111 0.000 1.159 96 S CA -0.472 57.802 58.200 0.122 0.000 0.847 96 S CB 1.301 64.542 63.200 0.068 0.000 1.169 96 S HN 1.207 nan 8.310 nan 0.000 0.501 97 G N 1.360 110.204 108.800 0.074 0.000 2.632 97 G HA2 -0.345 3.599 3.960 -0.027 0.000 0.322 97 G HA3 -0.345 3.599 3.960 -0.027 0.000 0.322 97 G C 0.582 175.522 174.900 0.067 0.000 1.326 97 G CA 1.129 46.264 45.100 0.058 0.000 0.986 97 G HN 0.790 nan 8.290 nan 0.000 0.541 98 E N -0.204 120.026 120.200 0.049 0.000 2.150 98 E HA -0.086 4.247 4.350 -0.027 0.000 0.193 98 E C 2.588 179.224 176.600 0.059 0.000 0.985 98 E CA 0.984 57.412 56.400 0.047 0.000 0.814 98 E CB -0.033 29.681 29.700 0.023 0.000 0.752 98 E HN 0.428 nan 8.360 nan 0.000 0.466 99 R N 0.979 121.504 120.500 0.042 0.000 2.148 99 R HA -0.150 4.174 4.340 -0.027 0.000 0.227 99 R C 2.207 178.590 176.300 0.138 0.000 1.103 99 R CA 1.416 57.523 56.100 0.012 0.000 0.983 99 R CB 0.027 30.289 30.300 -0.063 0.000 0.874 99 R HN 0.125 nan 8.270 nan 0.000 0.451 100 Q N -0.560 119.345 119.800 0.176 0.000 2.096 100 Q HA -0.041 4.283 4.340 -0.027 0.000 0.197 100 Q C 1.895 178.020 176.000 0.208 0.000 0.964 100 Q CA 1.176 57.114 55.803 0.226 0.000 0.838 100 Q CB -0.116 28.746 28.738 0.207 0.000 0.906 100 Q HN 0.409 nan 8.270 nan 0.000 0.444 101 A N 1.204 124.114 122.820 0.151 0.000 1.908 101 A HA -0.221 4.083 4.320 -0.027 0.000 0.218 101 A C 2.048 179.713 177.584 0.135 0.000 1.181 101 A CA 1.916 54.027 52.037 0.123 0.000 0.627 101 A CB -0.477 18.576 19.000 0.088 0.000 0.818 101 A HN 0.278 nan 8.150 nan 0.000 0.445 102 K N -1.269 119.232 120.400 0.167 0.000 2.148 102 K HA -0.122 4.182 4.320 -0.027 0.000 0.204 102 K C 1.711 178.419 176.600 0.180 0.000 1.050 102 K CA 1.540 57.943 56.287 0.193 0.000 0.942 102 K CB -0.661 31.996 32.500 0.262 0.000 0.724 102 K HN 0.551 nan 8.250 nan 0.000 0.446 103 Y N 0.741 121.095 120.300 0.089 0.000 2.242 103 Y HA -0.098 4.436 4.550 -0.027 0.000 0.291 103 Y C 1.511 177.356 175.900 -0.091 0.000 1.137 103 Y CA 1.590 59.601 58.100 -0.147 0.000 1.181 103 Y CB 0.150 38.488 38.460 -0.203 0.000 0.989 103 Y HN -0.012 nan 8.280 nan 0.000 0.527 104 R N -0.417 120.174 120.500 0.152 0.000 2.280 104 R HA -0.051 4.273 4.340 -0.027 0.000 0.207 104 R C 2.111 178.417 176.300 0.011 0.000 1.043 104 R CA 1.013 57.173 56.100 0.100 0.000 1.006 104 R CB -0.207 30.178 30.300 0.141 0.000 0.885 104 R HN 0.409 nan 8.270 nan 0.000 0.467 105 S N -0.276 115.413 115.700 -0.018 0.000 2.517 105 S HA 0.137 4.590 4.470 -0.027 0.000 0.214 105 S C 0.746 175.304 174.600 -0.070 0.000 0.991 105 S CA -0.322 57.869 58.200 -0.016 0.000 0.906 105 S CB 0.101 63.311 63.200 0.016 0.000 0.789 105 S HN 0.043 nan 8.310 nan 0.000 0.513 106 L N 1.952 123.066 121.223 -0.182 0.000 2.395 106 L HA 0.430 4.754 4.340 -0.027 0.000 0.269 106 L C 0.348 177.112 176.870 -0.176 0.000 1.133 106 L CA -0.451 54.246 54.840 -0.237 0.000 0.812 106 L CB 0.690 42.475 42.059 -0.457 0.000 1.125 106 L HN 0.095 nan 8.230 nan 0.000 0.452 107 K N 2.903 123.227 120.400 -0.126 0.000 2.234 107 K HA 0.383 4.686 4.320 -0.027 0.000 0.277 107 K C -0.035 176.502 176.600 -0.105 0.000 1.038 107 K CA -0.389 55.859 56.287 -0.064 0.000 0.888 107 K CB 0.750 33.236 32.500 -0.024 0.000 1.091 107 K HN 0.587 nan 8.250 nan 0.000 0.467 108 L N 3.920 125.093 121.223 -0.084 0.000 2.910 108 L HA 0.188 4.512 4.340 -0.027 0.000 0.252 108 L C -0.770 176.000 176.870 -0.166 0.000 1.195 108 L CA -0.331 54.450 54.840 -0.099 0.000 1.003 108 L CB 0.118 42.166 42.059 -0.019 0.000 1.328 108 L HN 0.659 nan 8.230 nan 0.000 0.540 109 E N -1.827 118.258 120.200 -0.192 0.000 2.403 109 E HA 0.510 4.844 4.350 -0.027 0.000 0.280 109 E C -0.283 176.305 176.600 -0.020 0.000 1.101 109 E CA -0.488 55.793 56.400 -0.198 0.000 0.856 109 E CB 0.563 29.874 29.700 -0.648 0.000 1.303 109 E HN -0.102 nan 8.360 nan 0.000 0.441 110 G N 0.377 109.234 108.800 0.095 0.000 4.424 110 G HA2 0.276 4.219 3.960 -0.027 0.000 0.287 110 G HA3 0.276 4.219 3.960 -0.027 0.000 0.287 110 G C 0.538 175.442 174.900 0.007 0.000 1.023 110 G CA -0.219 44.986 45.100 0.174 0.000 0.790 110 G HN 0.470 nan 8.290 nan 0.000 0.468 111 I N 0.156 120.736 120.570 0.017 0.000 2.113 111 I HA -0.289 3.864 4.170 -0.027 0.000 0.242 111 I C 2.834 178.948 176.117 -0.006 0.000 1.064 111 I CA 1.377 62.707 61.300 0.050 0.000 1.320 111 I CB -0.022 38.039 38.000 0.101 0.000 1.028 111 I HN 0.124 nan 8.210 nan 0.000 0.406 112 R N 0.128 120.575 120.500 -0.088 0.000 2.193 112 R HA -0.070 4.254 4.340 -0.027 0.000 0.213 112 R C 2.227 178.460 176.300 -0.111 0.000 1.055 112 R CA 0.620 56.635 56.100 -0.143 0.000 0.995 112 R CB -0.082 30.018 30.300 -0.334 0.000 0.893 112 R HN 0.337 nan 8.270 nan 0.000 0.459 113 K N 0.881 121.231 120.400 -0.085 0.000 2.166 113 K HA 0.137 4.440 4.320 -0.027 0.000 0.201 113 K C 0.264 176.825 176.600 -0.064 0.000 1.052 113 K CA 0.367 56.635 56.287 -0.030 0.000 0.969 113 K CB 0.309 32.845 32.500 0.061 0.000 0.761 113 K HN 0.063 nan 8.250 nan 0.000 0.459 114 A N 2.767 125.442 122.820 -0.243 0.000 2.492 114 A HA 0.146 4.449 4.320 -0.027 0.000 0.254 114 A C -1.755 175.674 177.584 -0.258 0.000 1.091 114 A CA -1.191 50.548 52.037 -0.495 0.000 0.768 114 A CB 0.168 18.510 19.000 -1.098 0.000 1.028 114 A HN 0.254 nan 8.150 nan 0.000 0.498 115 P HA -0.023 nan 4.420 nan 0.000 0.228 115 P C -0.063 177.154 177.300 -0.138 0.000 1.151 115 P CA 0.854 63.887 63.100 -0.111 0.000 0.770 115 P CB 0.020 31.684 31.700 -0.060 0.000 0.786 116 L N -1.619 119.478 121.223 -0.211 0.000 2.445 116 L HA 0.590 4.914 4.340 -0.027 0.000 0.262 116 L C -1.145 175.572 176.870 -0.254 0.000 0.974 116 L CA -0.582 54.132 54.840 -0.209 0.000 0.822 116 L CB 2.467 44.392 42.059 -0.223 0.000 1.339 116 L HN -0.395 nan 8.230 nan 0.000 0.409 117 S N 3.911 119.468 115.700 -0.239 0.000 2.570 117 S HA 0.832 5.286 4.470 -0.027 0.000 0.286 117 S C -1.193 173.094 174.600 -0.520 0.000 1.099 117 S CA -0.472 57.516 58.200 -0.354 0.000 0.913 117 S CB 1.641 64.761 63.200 -0.134 0.000 1.085 117 S HN 0.506 nan 8.310 nan 0.000 0.480 118 I N 1.408 121.539 120.570 -0.731 0.000 2.571 118 I HA 0.342 4.495 4.170 -0.027 0.000 0.289 118 I C -0.885 174.765 176.117 -0.777 0.000 1.115 118 I CA -0.546 60.386 61.300 -0.613 0.000 1.045 118 I CB 1.817 39.586 38.000 -0.385 0.000 1.238 118 I HN 0.580 nan 8.210 nan 0.000 0.424 119 C N 7.880 126.788 119.300 -0.652 0.000 2.223 119 C HA 0.589 5.032 4.460 -0.027 0.000 0.324 119 C C 0.163 175.020 174.990 -0.221 0.000 1.196 119 C CA -0.270 58.467 59.018 -0.468 0.000 1.628 119 C CB -0.272 27.260 27.740 -0.347 0.000 2.229 119 C HN 0.530 nan 8.230 nan 0.000 0.486 120 V N 7.471 127.269 119.914 -0.193 0.000 2.432 120 V HA 0.504 4.608 4.120 -0.027 0.000 0.275 120 V C 0.862 176.883 176.094 -0.121 0.000 1.043 120 V CA 0.101 62.315 62.300 -0.144 0.000 0.925 120 V CB 1.401 33.149 31.823 -0.126 0.000 0.985 120 V HN 0.978 nan 8.190 nan 0.000 0.466 121 T N 1.267 115.736 114.554 -0.142 0.000 2.927 121 T HA 0.594 4.927 4.350 -0.027 0.000 0.286 121 T C -0.576 174.103 174.700 -0.035 0.000 1.040 121 T CA -0.804 61.254 62.100 -0.070 0.000 1.010 121 T CB 1.853 70.673 68.868 -0.080 0.000 1.177 121 T HN 0.714 nan 8.240 nan 0.000 0.546 122 C N 2.173 121.472 119.300 -0.000 0.000 2.381 122 C HA 0.543 4.986 4.460 -0.027 0.000 0.328 122 C C -0.662 174.329 174.990 0.002 0.000 1.190 122 C CA -0.656 58.374 59.018 0.021 0.000 1.369 122 C CB -0.147 27.630 27.740 0.062 0.000 2.029 122 C HN 0.978 nan 8.230 nan 0.000 0.448 123 D N 4.475 124.869 120.400 -0.010 0.000 2.374 123 D HA 0.205 4.828 4.640 -0.027 0.000 0.240 123 D C 1.303 177.626 176.300 0.037 0.000 1.229 123 D CA -0.158 53.868 54.000 0.043 0.000 0.895 123 D CB 0.821 41.646 40.800 0.042 0.000 1.046 123 D HN 0.578 nan 8.370 nan 0.000 0.498 124 R N 1.806 122.342 120.500 0.060 0.000 2.193 124 R HA -0.071 4.252 4.340 -0.027 0.000 0.229 124 R C 1.571 177.872 176.300 0.003 0.000 1.110 124 R CA 0.966 57.081 56.100 0.025 0.000 0.988 124 R CB -1.037 29.282 30.300 0.031 0.000 0.871 124 R HN 0.470 nan 8.270 nan 0.000 0.458 125 T N -2.519 112.039 114.554 0.007 0.000 3.105 125 T HA 0.182 4.515 4.350 -0.027 0.000 0.253 125 T C 0.870 175.517 174.700 -0.087 0.000 1.047 125 T CA -0.482 61.579 62.100 -0.064 0.000 0.944 125 T CB 0.402 69.185 68.868 -0.141 0.000 1.016 125 T HN 0.047 nan 8.240 nan 0.000 0.544 126 R N 0.641 121.098 120.500 -0.071 0.000 2.679 126 R HA 0.459 4.782 4.340 -0.027 0.000 0.269 126 R C 1.262 177.504 176.300 -0.096 0.000 1.076 126 R CA 1.145 57.187 56.100 -0.095 0.000 1.160 126 R CB -0.161 30.071 30.300 -0.113 0.000 1.054 126 R HN 0.367 nan 8.270 nan 0.000 0.507 127 G N 0.957 109.696 108.800 -0.100 0.000 2.157 127 G HA2 -0.117 3.826 3.960 -0.027 0.000 0.239 127 G HA3 -0.117 3.826 3.960 -0.027 0.000 0.239 127 G C 0.519 175.381 174.900 -0.064 0.000 0.982 127 G CA -0.047 45.002 45.100 -0.086 0.000 0.650 127 G HN 1.444 nan 8.290 nan 0.000 0.527 128 G N -1.009 107.751 108.800 -0.067 0.000 2.725 128 G HA2 0.291 4.234 3.960 -0.027 0.000 0.220 128 G HA3 0.291 4.234 3.960 -0.027 0.000 0.220 128 G C 1.280 176.149 174.900 -0.050 0.000 1.357 128 G CA 1.296 46.362 45.100 -0.056 0.000 0.866 128 G HN 1.891 nan 8.290 nan 0.000 0.548 129 A N -1.070 121.725 122.820 -0.043 0.000 1.873 129 A HA 0.289 4.592 4.320 -0.027 0.000 0.218 129 A C 1.418 178.981 177.584 -0.035 0.000 1.193 129 A CA 2.888 54.902 52.037 -0.039 0.000 0.629 129 A CB -0.389 18.591 19.000 -0.033 0.000 0.826 129 A HN 1.881 nan 8.150 nan 0.000 0.447 130 V N -0.484 119.412 119.914 -0.029 0.000 2.531 130 V HA 0.495 4.599 4.120 -0.027 0.000 0.301 130 V C -0.597 175.486 176.094 -0.018 0.000 1.034 130 V CA -0.492 61.794 62.300 -0.024 0.000 0.865 130 V CB 1.517 33.329 31.823 -0.018 0.000 0.995 130 V HN 0.363 nan 8.190 nan 0.000 0.424 131 V N 6.985 126.890 119.914 -0.015 0.000 2.384 131 V HA 0.534 4.637 4.120 -0.027 0.000 0.287 131 V C -0.055 176.048 176.094 0.014 0.000 1.020 131 V CA -0.620 61.675 62.300 -0.007 0.000 0.850 131 V CB 1.445 33.256 31.823 -0.020 0.000 0.987 131 V HN 0.853 nan 8.190 nan 0.000 0.436 132 L N 7.663 128.902 121.223 0.026 0.000 2.578 132 L HA 0.315 4.638 4.340 -0.027 0.000 0.279 132 L C 1.392 178.294 176.870 0.054 0.000 1.227 132 L CA 1.795 56.662 54.840 0.044 0.000 0.900 132 L CB 0.284 42.371 42.059 0.046 0.000 1.144 132 L HN 1.247 nan 8.230 nan 0.000 0.496 133 G N 4.280 113.122 108.800 0.070 0.000 2.253 133 G HA2 -0.331 3.613 3.960 -0.027 0.000 0.251 133 G HA3 -0.331 3.613 3.960 -0.027 0.000 0.251 133 G C 1.026 175.975 174.900 0.082 0.000 0.998 133 G CA 0.493 45.640 45.100 0.078 0.000 0.621 133 G HN 0.707 nan 8.290 nan 0.000 0.524 134 R N 0.835 121.371 120.500 0.060 0.000 2.546 134 R HA 0.249 4.572 4.340 -0.027 0.000 0.320 134 R C 2.395 178.708 176.300 0.022 0.000 1.021 134 R CA 1.053 57.174 56.100 0.035 0.000 1.088 134 R CB -0.084 30.218 30.300 0.003 0.000 1.278 134 R HN 0.473 nan 8.270 nan 0.000 0.557 135 T N -2.953 111.634 114.554 0.056 0.000 2.951 135 T HA -0.052 4.282 4.350 -0.027 0.000 0.268 135 T C 1.089 175.642 174.700 -0.244 0.000 1.073 135 T CA 1.148 63.219 62.100 -0.048 0.000 1.134 135 T CB -0.092 68.782 68.868 0.011 0.000 0.884 135 T HN 0.327 nan 8.240 nan 0.000 0.479 136 H N -0.007 119.065 119.070 0.004 0.000 2.501 136 H HA 0.416 4.956 4.556 -0.027 0.000 0.281 136 H C 0.540 175.869 175.328 0.003 0.000 0.988 136 H CA 0.000 56.051 56.048 0.005 0.000 1.232 136 H CB 0.333 30.103 29.762 0.012 0.000 1.455 136 H HN 0.216 nan 8.280 nan 0.000 0.501 137 N N 1.656 120.422 118.700 0.109 0.000 2.479 137 N HA 0.085 4.809 4.740 -0.027 0.000 0.261 137 N C -2.117 173.386 175.510 -0.011 0.000 0.979 137 N CA -1.935 51.142 53.050 0.045 0.000 0.930 137 N CB 1.960 40.486 38.487 0.065 0.000 1.172 137 N HN 0.066 nan 8.380 nan 0.000 0.499 138 P HA -0.058 nan 4.420 nan 0.000 0.229 138 P C 0.513 177.743 177.300 -0.117 0.000 1.160 138 P CA 0.950 64.013 63.100 -0.062 0.000 0.777 138 P CB 0.641 32.311 31.700 -0.050 0.000 0.814 139 Q N -1.168 118.511 119.800 -0.201 0.000 2.435 139 Q HA 0.059 4.382 4.340 -0.027 0.000 0.207 139 Q C 1.974 177.612 176.000 -0.604 0.000 0.956 139 Q CA 0.605 56.164 55.803 -0.406 0.000 0.917 139 Q CB -0.354 28.053 28.738 -0.551 0.000 0.997 139 Q HN 0.163 nan 8.270 nan 0.000 0.497 140 M N 1.582 120.973 119.600 -0.349 0.000 2.260 140 M HA -0.187 4.277 4.480 -0.027 0.000 0.261 140 M C 1.511 177.802 176.300 -0.015 0.000 1.066 140 M CA 1.380 56.600 55.300 -0.135 0.000 1.082 140 M CB -0.940 31.680 32.600 0.033 0.000 1.388 140 M HN 0.319 nan 8.290 nan 0.000 0.419 141 D N 0.016 120.389 120.400 -0.045 0.000 2.117 141 D HA -0.146 4.477 4.640 -0.027 0.000 0.198 141 D C 2.149 178.493 176.300 0.075 0.000 0.982 141 D CA 1.054 55.064 54.000 0.017 0.000 0.828 141 D CB -0.893 39.896 40.800 -0.017 0.000 0.967 141 D HN 0.358 nan 8.370 nan 0.000 0.464 142 L N -0.570 120.665 121.223 0.021 0.000 2.046 142 L HA -0.187 4.136 4.340 -0.027 0.000 0.208 142 L C 2.735 179.781 176.870 0.292 0.000 1.077 142 L CA 0.986 55.896 54.840 0.117 0.000 0.747 142 L CB -0.594 41.499 42.059 0.056 0.000 0.896 142 L HN -0.043 nan 8.230 nan 0.000 0.432 143 Y N 0.022 120.415 120.300 0.156 0.000 2.224 143 Y HA -0.212 4.322 4.550 -0.027 0.000 0.289 143 Y C 2.960 178.981 175.900 0.202 0.000 1.146 143 Y CA 0.750 58.951 58.100 0.168 0.000 1.182 143 Y CB -1.253 37.288 38.460 0.136 0.000 0.983 143 Y HN 0.139 nan 8.280 nan 0.000 0.524 144 S N -0.464 115.465 115.700 0.381 0.000 2.365 144 S HA -0.205 4.248 4.470 -0.027 0.000 0.225 144 S C 2.086 176.981 174.600 0.490 0.000 1.039 144 S CA 1.970 60.415 58.200 0.409 0.000 1.033 144 S CB -0.686 62.729 63.200 0.357 0.000 0.887 144 S HN 0.550 nan 8.310 nan 0.000 0.447 145 T N 2.047 116.870 114.554 0.449 0.000 2.759 145 T HA -0.066 4.268 4.350 -0.027 0.000 0.269 145 T C 1.911 176.748 174.700 0.229 0.000 1.042 145 T CA 1.234 63.568 62.100 0.389 0.000 1.140 145 T CB -0.481 68.560 68.868 0.287 0.000 0.864 145 T HN 0.224 nan 8.240 nan 0.000 0.455 146 V N 0.963 121.048 119.914 0.285 0.000 2.407 146 V HA -0.200 3.903 4.120 -0.027 0.000 0.248 146 V C 2.840 179.069 176.094 0.226 0.000 1.055 146 V CA 1.223 63.703 62.300 0.301 0.000 1.049 146 V CB -0.915 31.129 31.823 0.369 0.000 0.662 146 V HN 0.603 nan 8.190 nan 0.000 0.455 147 C N 0.387 119.806 119.300 0.197 0.000 2.413 147 C HA -0.107 4.337 4.460 -0.027 0.000 0.277 147 C C 3.089 178.103 174.990 0.040 0.000 1.265 147 C CA 0.812 59.911 59.018 0.135 0.000 1.752 147 C CB -1.382 26.453 27.740 0.159 0.000 1.998 147 C HN 0.636 nan 8.230 nan 0.000 0.489 148 A N 0.065 122.840 122.820 -0.074 0.000 1.930 148 A HA -0.076 4.227 4.320 -0.027 0.000 0.217 148 A C 2.287 179.804 177.584 -0.112 0.000 1.175 148 A CA 1.970 53.829 52.037 -0.296 0.000 0.627 148 A CB -0.639 17.932 19.000 -0.715 0.000 0.815 148 A HN 0.366 nan 8.150 nan 0.000 0.443 149 V N -0.265 119.643 119.914 -0.010 0.000 2.295 149 V HA -0.276 3.828 4.120 -0.027 0.000 0.246 149 V C 2.761 178.968 176.094 0.189 0.000 1.049 149 V CA 2.390 64.704 62.300 0.024 0.000 1.024 149 V CB -0.702 31.115 31.823 -0.009 0.000 0.648 149 V HN 0.686 nan 8.190 nan 0.000 0.447 150 Q N 0.600 120.559 119.800 0.265 0.000 2.084 150 Q HA -0.194 4.129 4.340 -0.027 0.000 0.202 150 Q C 1.987 178.097 176.000 0.185 0.000 0.978 150 Q CA 2.069 58.051 55.803 0.298 0.000 0.844 150 Q CB -0.521 28.333 28.738 0.192 0.000 0.898 150 Q HN 0.624 nan 8.270 nan 0.000 0.426 151 N N -0.102 118.651 118.700 0.087 0.000 2.094 151 N HA -0.177 4.547 4.740 -0.027 0.000 0.191 151 N C 1.572 177.107 175.510 0.043 0.000 1.023 151 N CA 1.344 54.417 53.050 0.039 0.000 0.857 151 N CB -0.408 38.070 38.487 -0.015 0.000 1.013 151 N HN 0.364 nan 8.380 nan 0.000 0.426 152 L N -0.987 120.248 121.223 0.020 0.000 2.056 152 L HA -0.123 4.200 4.340 -0.027 0.000 0.207 152 L C 2.163 179.093 176.870 0.099 0.000 1.078 152 L CA 1.070 55.900 54.840 -0.016 0.000 0.749 152 L CB -0.203 41.780 42.059 -0.127 0.000 0.901 152 L HN 0.275 nan 8.230 nan 0.000 0.433 153 W N 0.055 121.339 121.300 -0.027 0.000 2.338 153 W HA -0.229 4.414 4.660 -0.028 0.000 0.304 153 W C 2.279 178.805 176.519 0.013 0.000 1.212 153 W CA 1.189 58.541 57.345 0.013 0.000 1.264 153 W CB -0.426 29.069 29.460 0.058 0.000 1.142 153 W HN 0.196 nan 8.180 nan 0.000 0.512 154 L N 0.520 121.883 121.223 0.234 0.000 2.072 154 L HA -0.075 4.248 4.340 -0.027 0.000 0.205 154 L C 2.716 179.639 176.870 0.088 0.000 1.079 154 L CA 2.301 57.203 54.840 0.103 0.000 0.752 154 L CB -1.768 40.319 42.059 0.047 0.000 0.906 154 L HN -0.049 nan 8.230 nan 0.000 0.436 155 A N -0.641 122.223 122.820 0.074 0.000 1.877 155 A HA -0.167 4.137 4.320 -0.027 0.000 0.216 155 A C 2.503 180.120 177.584 0.056 0.000 1.186 155 A CA 1.884 53.949 52.037 0.046 0.000 0.620 155 A CB -0.949 18.059 19.000 0.013 0.000 0.822 155 A HN 0.395 nan 8.150 nan 0.000 0.443 156 A N 0.112 122.975 122.820 0.071 0.000 1.873 156 A HA -0.241 4.063 4.320 -0.027 0.000 0.218 156 A C 2.183 179.830 177.584 0.104 0.000 1.193 156 A CA 2.531 54.610 52.037 0.070 0.000 0.629 156 A CB -0.558 18.489 19.000 0.078 0.000 0.826 156 A HN 0.525 nan 8.150 nan 0.000 0.447 157 R N 0.272 120.856 120.500 0.140 0.000 2.103 157 R HA -0.108 4.215 4.340 -0.027 0.000 0.242 157 R C 2.076 178.432 176.300 0.093 0.000 1.142 157 R CA 2.229 58.403 56.100 0.123 0.000 0.960 157 R CB -0.996 29.369 30.300 0.108 0.000 0.858 157 R HN 0.414 nan 8.270 nan 0.000 0.439 158 A N 0.618 123.484 122.820 0.078 0.000 2.024 158 A HA -0.108 4.195 4.320 -0.027 0.000 0.220 158 A C 1.583 179.210 177.584 0.072 0.000 1.164 158 A CA 1.653 53.729 52.037 0.065 0.000 0.643 158 A CB -0.363 18.669 19.000 0.053 0.000 0.806 158 A HN 0.453 nan 8.150 nan 0.000 0.451 159 E N -1.109 119.142 120.200 0.085 0.000 2.489 159 E HA 0.176 4.509 4.350 -0.027 0.000 0.193 159 E C 1.081 177.778 176.600 0.162 0.000 1.057 159 E CA 0.565 57.031 56.400 0.110 0.000 0.866 159 E CB -0.222 29.538 29.700 0.100 0.000 0.916 159 E HN 0.768 nan 8.360 nan 0.000 0.500 160 G N 1.394 110.278 108.800 0.140 0.000 2.176 160 G HA2 -0.269 3.674 3.960 -0.027 0.000 0.252 160 G HA3 -0.269 3.674 3.960 -0.027 0.000 0.252 160 G C 0.192 175.227 174.900 0.225 0.000 1.024 160 G CA 0.382 45.581 45.100 0.166 0.000 0.755 160 G HN 0.172 nan 8.290 nan 0.000 0.507 161 V N 0.545 120.554 119.914 0.158 0.000 2.370 161 V HA 0.724 4.827 4.120 -0.027 0.000 0.283 161 V C 1.131 177.300 176.094 0.126 0.000 1.023 161 V CA -0.067 62.287 62.300 0.090 0.000 0.857 161 V CB 1.578 33.369 31.823 -0.054 0.000 0.985 161 V HN 0.701 nan 8.190 nan 0.000 0.443 162 G N 3.811 112.707 108.800 0.160 0.000 2.415 162 G HA2 0.521 4.465 3.960 -0.027 0.000 0.269 162 G HA3 0.521 4.465 3.960 -0.027 0.000 0.269 162 G C -0.831 174.247 174.900 0.298 0.000 1.209 162 G CA -0.184 45.019 45.100 0.171 0.000 0.835 162 G HN 0.557 nan 8.290 nan 0.000 0.534 163 V N 0.777 120.842 119.914 0.252 0.000 2.709 163 V HA 0.847 4.951 4.120 -0.027 0.000 0.308 163 V C 0.450 176.583 176.094 0.065 0.000 1.062 163 V CA -0.359 61.977 62.300 0.060 0.000 0.901 163 V CB 2.154 33.777 31.823 -0.335 0.000 1.003 163 V HN 1.102 nan 8.190 nan 0.000 0.425 164 G N 2.576 111.411 108.800 0.057 0.000 2.687 164 G HA2 0.503 4.447 3.960 -0.027 0.000 0.301 164 G HA3 0.503 4.447 3.960 -0.027 0.000 0.301 164 G C -1.781 173.128 174.900 0.016 0.000 1.416 164 G CA -0.426 44.745 45.100 0.120 0.000 1.005 164 G HN 0.592 nan 8.290 nan 0.000 0.509 165 W N 3.856 125.036 121.300 -0.199 0.000 2.351 165 W HA 0.606 5.248 4.660 -0.029 0.000 0.311 165 W C -1.298 175.234 176.519 0.022 0.000 1.168 165 W CA -1.033 56.236 57.345 -0.127 0.000 1.200 165 W CB 1.629 31.004 29.460 -0.143 0.000 1.221 165 W HN 0.262 nan 8.180 nan 0.000 0.519 166 V N 6.431 126.687 119.914 0.570 0.000 2.407 166 V HA 0.166 4.270 4.120 -0.027 0.000 0.291 166 V C 0.621 176.835 176.094 0.200 0.000 1.018 166 V CA -0.340 62.135 62.300 0.292 0.000 0.842 166 V CB 1.314 33.239 31.823 0.169 0.000 0.996 166 V HN 0.607 nan 8.190 nan 0.000 0.426 167 S N 3.721 119.403 115.700 -0.030 0.000 2.650 167 S HA 0.395 4.848 4.470 -0.027 0.000 0.240 167 S C 0.204 174.498 174.600 -0.510 0.000 1.007 167 S CA -0.159 57.947 58.200 -0.157 0.000 0.984 167 S CB -0.122 63.118 63.200 0.067 0.000 0.910 167 S HN 0.540 nan 8.310 nan 0.000 0.509 168 I N 4.011 124.202 120.570 -0.632 0.000 2.241 168 I HA 0.455 4.608 4.170 -0.027 0.000 0.294 168 I C -0.865 174.999 176.117 -0.421 0.000 1.145 168 I CA -0.472 60.616 61.300 -0.353 0.000 1.261 168 I CB -0.488 37.526 38.000 0.025 0.000 1.475 168 I HN 0.334 nan 8.210 nan 0.000 0.533 169 F N 2.074 122.079 119.950 0.091 0.000 2.952 169 F HA 0.329 4.839 4.527 -0.028 0.000 0.329 169 F C -0.866 174.969 175.800 0.059 0.000 1.137 169 F CA -1.446 56.601 58.000 0.079 0.000 0.889 169 F CB 0.477 39.513 39.000 0.060 0.000 1.335 169 F HN 0.046 nan 8.300 nan 0.000 0.449 170 H N 1.718 120.952 119.070 0.274 0.000 2.723 170 H HA 0.164 4.703 4.556 -0.027 0.000 0.294 170 H C 0.931 176.325 175.328 0.110 0.000 1.079 170 H CA 0.568 56.706 56.048 0.150 0.000 1.411 170 H CB 1.879 31.676 29.762 0.059 0.000 1.439 170 H HN 0.959 nan 8.280 nan 0.000 0.474 171 E N 2.813 123.129 120.200 0.194 0.000 2.086 171 E HA -0.275 4.058 4.350 -0.027 0.000 0.205 171 E C 1.829 178.450 176.600 0.035 0.000 1.027 171 E CA 2.472 58.935 56.400 0.105 0.000 0.830 171 E CB 0.117 29.888 29.700 0.117 0.000 0.751 171 E HN 0.691 nan 8.360 nan 0.000 0.456 172 S N 0.081 115.819 115.700 0.064 0.000 2.423 172 S HA -0.262 4.192 4.470 -0.027 0.000 0.238 172 S C 1.758 176.357 174.600 -0.001 0.000 1.028 172 S CA 1.653 59.872 58.200 0.032 0.000 1.000 172 S CB -0.440 62.788 63.200 0.047 0.000 0.797 172 S HN 0.407 nan 8.310 nan 0.000 0.487 173 E N 0.420 120.617 120.200 -0.005 0.000 2.152 173 E HA 0.014 4.348 4.350 -0.027 0.000 0.192 173 E C 1.815 178.355 176.600 -0.100 0.000 0.983 173 E CA 0.880 57.251 56.400 -0.049 0.000 0.818 173 E CB -0.090 29.582 29.700 -0.047 0.000 0.758 173 E HN 0.498 nan 8.360 nan 0.000 0.467 174 I N 1.161 121.636 120.570 -0.158 0.000 2.333 174 I HA -0.161 3.993 4.170 -0.027 0.000 0.246 174 I C 1.923 177.997 176.117 -0.071 0.000 1.106 174 I CA 1.178 62.359 61.300 -0.197 0.000 1.411 174 I CB -0.807 36.972 38.000 -0.368 0.000 1.082 174 I HN 0.017 nan 8.210 nan 0.000 0.420 175 K N 1.261 121.631 120.400 -0.049 0.000 2.211 175 K HA -0.101 4.203 4.320 -0.027 0.000 0.204 175 K C 2.177 178.762 176.600 -0.024 0.000 1.047 175 K CA 1.452 57.723 56.287 -0.026 0.000 0.935 175 K CB -0.126 32.360 32.500 -0.023 0.000 0.728 175 K HN 0.294 nan 8.250 nan 0.000 0.452 176 A N 1.389 124.191 122.820 -0.029 0.000 1.897 176 A HA -0.078 4.226 4.320 -0.027 0.000 0.215 176 A C 2.089 179.662 177.584 -0.018 0.000 1.181 176 A CA 0.962 52.985 52.037 -0.023 0.000 0.620 176 A CB -0.417 18.568 19.000 -0.026 0.000 0.821 176 A HN 0.137 nan 8.150 nan 0.000 0.443 177 I N -0.359 120.197 120.570 -0.023 0.000 2.226 177 I HA -0.230 3.923 4.170 -0.027 0.000 0.245 177 I C 1.899 178.025 176.117 0.014 0.000 1.100 177 I CA 1.210 62.505 61.300 -0.008 0.000 1.374 177 I CB -0.183 37.805 38.000 -0.020 0.000 1.057 177 I HN 0.250 nan 8.210 nan 0.000 0.413 178 L N -0.027 121.208 121.223 0.021 0.000 2.585 178 L HA 0.263 4.587 4.340 -0.027 0.000 0.226 178 L C 1.415 178.285 176.870 0.000 0.000 1.113 178 L CA 0.425 55.280 54.840 0.025 0.000 0.876 178 L CB -0.184 41.903 42.059 0.046 0.000 1.072 178 L HN 0.460 nan 8.230 nan 0.000 0.468 179 G N 1.535 110.330 108.800 -0.009 0.000 2.176 179 G HA2 -0.279 3.665 3.960 -0.027 0.000 0.252 179 G HA3 -0.279 3.665 3.960 -0.027 0.000 0.252 179 G C 0.183 175.062 174.900 -0.034 0.000 1.024 179 G CA -0.183 44.905 45.100 -0.019 0.000 0.755 179 G HN 0.302 nan 8.290 nan 0.000 0.507 180 I N 1.349 121.894 120.570 -0.041 0.000 2.533 180 I HA 0.197 4.350 4.170 -0.027 0.000 0.284 180 I C -1.151 174.908 176.117 -0.096 0.000 1.109 180 I CA -1.908 59.349 61.300 -0.071 0.000 1.412 180 I CB 0.660 38.623 38.000 -0.062 0.000 1.396 180 I HN -0.040 nan 8.210 nan 0.000 0.543 181 P HA 0.005 nan 4.420 nan 0.000 0.271 181 P C 0.132 177.316 177.300 -0.194 0.000 1.238 181 P CA -0.196 62.785 63.100 -0.198 0.000 0.794 181 P CB 0.593 32.067 31.700 -0.376 0.000 0.959 182 D N -0.451 119.884 120.400 -0.109 0.000 2.178 182 D HA -0.140 4.483 4.640 -0.027 0.000 0.202 182 D C 1.383 177.667 176.300 -0.026 0.000 0.974 182 D CA 1.491 55.465 54.000 -0.042 0.000 0.841 182 D CB -0.386 40.423 40.800 0.015 0.000 0.953 182 D HN 0.660 nan 8.370 nan 0.000 0.478 183 H N -1.049 118.014 119.070 -0.011 0.000 2.547 183 H HA 0.274 4.813 4.556 -0.028 0.000 0.266 183 H C -0.025 175.293 175.328 -0.017 0.000 0.988 183 H CA -0.141 55.898 56.048 -0.015 0.000 1.147 183 H CB -0.126 29.623 29.762 -0.022 0.000 1.365 183 H HN -0.191 nan 8.280 nan 0.000 0.589 184 V N 0.970 120.735 119.914 -0.248 0.000 2.448 184 V HA 0.220 4.323 4.120 -0.027 0.000 0.295 184 V C -0.136 175.915 176.094 -0.070 0.000 1.025 184 V CA -1.000 61.205 62.300 -0.158 0.000 0.859 184 V CB 1.806 33.478 31.823 -0.252 0.000 0.988 184 V HN 0.491 nan 8.190 nan 0.000 0.431 185 E N 4.098 124.287 120.200 -0.018 0.000 2.183 185 E HA 0.536 4.870 4.350 -0.027 0.000 0.271 185 E C -0.943 175.678 176.600 0.034 0.000 0.919 185 E CA -0.788 55.622 56.400 0.017 0.000 0.781 185 E CB 1.610 31.334 29.700 0.040 0.000 1.140 185 E HN 0.644 nan 8.360 nan 0.000 0.402 186 I N 5.131 125.736 120.570 0.057 0.000 2.471 186 I HA -0.019 4.134 4.170 -0.027 0.000 0.286 186 I C 0.981 177.181 176.117 0.138 0.000 1.079 186 I CA 0.020 61.370 61.300 0.084 0.000 1.398 186 I CB 1.304 39.373 38.000 0.116 0.000 1.403 186 I HN 0.535 nan 8.210 nan 0.000 0.530 187 V N 6.862 126.842 119.914 0.111 0.000 2.922 187 V HA 0.426 4.529 4.120 -0.027 0.000 0.242 187 V C 0.646 176.845 176.094 0.176 0.000 1.094 187 V CA 1.131 63.536 62.300 0.176 0.000 1.106 187 V CB 0.689 32.593 31.823 0.135 0.000 0.799 187 V HN 0.829 nan 8.190 nan 0.000 0.474 188 A N -1.134 121.649 122.820 -0.061 0.000 2.604 188 A HA 0.557 4.860 4.320 -0.027 0.000 0.295 188 A C -2.097 175.371 177.584 -0.194 0.000 1.067 188 A CA -0.400 51.427 52.037 -0.349 0.000 0.683 188 A CB 1.049 19.142 19.000 -1.512 0.000 1.281 188 A HN 0.385 nan 8.150 nan 0.000 0.407 189 W N 3.340 124.515 121.300 -0.208 0.000 2.532 189 W HA 0.662 5.306 4.660 -0.026 0.000 0.321 189 W C -2.352 174.041 176.519 -0.210 0.000 1.037 189 W CA -0.622 56.689 57.345 -0.056 0.000 1.220 189 W CB 1.282 30.917 29.460 0.291 0.000 1.361 189 W HN 0.617 nan 8.180 nan 0.000 0.468 190 L N 6.615 127.499 121.223 -0.566 0.000 2.356 190 L HA 0.395 4.719 4.340 -0.027 0.000 0.277 190 L C -0.375 176.291 176.870 -0.341 0.000 0.996 190 L CA -0.690 53.909 54.840 -0.403 0.000 0.822 190 L CB 1.920 43.675 42.059 -0.507 0.000 1.256 190 L HN 0.229 nan 8.230 nan 0.000 0.413 191 C N 4.222 123.436 119.300 -0.143 0.000 2.307 191 C HA 0.692 5.136 4.460 -0.027 0.000 0.340 191 C C 0.051 174.818 174.990 -0.371 0.000 1.275 191 C CA -0.519 58.351 59.018 -0.248 0.000 1.811 191 C CB 0.347 27.956 27.740 -0.218 0.000 2.372 191 C HN 0.449 nan 8.230 nan 0.000 0.531 192 L N 3.146 124.087 121.223 -0.471 0.000 2.370 192 L HA 0.956 5.279 4.340 -0.027 0.000 0.266 192 L C 0.405 177.055 176.870 -0.367 0.000 1.002 192 L CA 0.258 54.909 54.840 -0.315 0.000 0.818 192 L CB 1.742 43.643 42.059 -0.263 0.000 1.325 192 L HN 0.937 nan 8.230 nan 0.000 0.418 193 G N 0.598 109.366 108.800 -0.054 0.000 2.442 193 G HA2 0.458 4.402 3.960 -0.027 0.000 0.296 193 G HA3 0.458 4.402 3.960 -0.027 0.000 0.296 193 G C -1.470 173.500 174.900 0.116 0.000 1.564 193 G CA -0.742 44.364 45.100 0.009 0.000 0.828 193 G HN 0.125 nan 8.290 nan 0.000 0.571 194 F N -0.138 119.905 119.950 0.156 0.000 2.539 194 F HA 0.498 5.007 4.527 -0.030 0.000 0.340 194 F C 1.194 177.061 175.800 0.112 0.000 1.185 194 F CA 0.194 58.260 58.000 0.110 0.000 1.333 194 F CB 1.307 40.346 39.000 0.064 0.000 1.152 194 F HN 0.443 nan 8.300 nan 0.000 0.602 195 V N -1.388 118.691 119.914 0.275 0.000 2.888 195 V HA 0.489 4.592 4.120 -0.027 0.000 0.309 195 V C -0.870 175.281 176.094 0.095 0.000 1.114 195 V CA -0.991 61.388 62.300 0.131 0.000 0.940 195 V CB 1.902 33.753 31.823 0.048 0.000 1.021 195 V HN 0.723 nan 8.190 nan 0.000 0.426 196 D N 1.543 121.973 120.400 0.051 0.000 2.395 196 D HA 0.239 4.862 4.640 -0.027 0.000 0.213 196 D C 0.456 176.758 176.300 0.003 0.000 1.110 196 D CA -0.061 53.954 54.000 0.025 0.000 0.835 196 D CB 0.269 41.076 40.800 0.011 0.000 0.965 196 D HN 0.896 nan 8.370 nan 0.000 0.505 197 R N -0.731 119.767 120.500 -0.002 0.000 2.634 197 R HA 0.632 4.956 4.340 -0.027 0.000 0.263 197 R C -1.855 174.429 176.300 -0.028 0.000 1.060 197 R CA -0.906 55.177 56.100 -0.029 0.000 0.898 197 R CB 0.720 30.984 30.300 -0.060 0.000 1.253 197 R HN -0.003 nan 8.270 nan 0.000 0.461 198 L N 1.474 122.678 121.223 -0.032 0.000 2.415 198 L HA 0.534 4.858 4.340 -0.027 0.000 0.256 198 L C -0.846 176.012 176.870 -0.021 0.000 1.010 198 L CA -1.353 53.499 54.840 0.020 0.000 0.826 198 L CB 2.145 44.236 42.059 0.053 0.000 1.405 198 L HN 0.536 nan 8.230 nan 0.000 0.410 199 Y N 0.292 120.582 120.300 -0.017 0.000 2.379 199 Y HA 0.044 4.577 4.550 -0.028 0.000 0.337 199 Y C 1.215 177.110 175.900 -0.008 0.000 1.238 199 Y CA 0.215 58.308 58.100 -0.012 0.000 1.405 199 Y CB 0.820 39.273 38.460 -0.012 0.000 1.310 199 Y HN 0.535 nan 8.280 nan 0.000 0.569 200 Q N 0.897 120.763 119.800 0.110 0.000 2.408 200 Q HA 0.040 4.363 4.340 -0.027 0.000 0.205 200 Q C -0.430 175.613 176.000 0.071 0.000 0.919 200 Q CA 0.350 56.192 55.803 0.064 0.000 0.932 200 Q CB 0.431 29.186 28.738 0.027 0.000 1.058 200 Q HN 0.698 nan 8.270 nan 0.000 0.517 201 E N -0.306 119.959 120.200 0.108 0.000 2.449 201 E HA 0.444 4.777 4.350 -0.027 0.000 0.278 201 E C -2.931 173.708 176.600 0.065 0.000 0.992 201 E CA -2.683 53.758 56.400 0.067 0.000 0.807 201 E CB 1.313 31.048 29.700 0.058 0.000 1.350 201 E HN -0.293 nan 8.360 nan 0.000 0.462 202 P HA -0.044 nan 4.420 nan 0.000 0.264 202 P C 0.089 177.344 177.300 -0.075 0.000 1.183 202 P CA 0.305 63.389 63.100 -0.028 0.000 0.763 202 P CB 0.593 32.279 31.700 -0.023 0.000 0.807 203 E N 2.270 122.332 120.200 -0.230 0.000 2.118 203 E HA -0.176 4.158 4.350 -0.027 0.000 0.195 203 E C 1.399 177.876 176.600 -0.205 0.000 0.992 203 E CA 0.998 57.130 56.400 -0.446 0.000 0.804 203 E CB -0.213 29.043 29.700 -0.740 0.000 0.741 203 E HN 0.434 nan 8.360 nan 0.000 0.458 204 L N -0.173 120.979 121.223 -0.118 0.000 2.362 204 L HA -0.102 4.222 4.340 -0.027 0.000 0.219 204 L C 2.371 179.286 176.870 0.074 0.000 1.134 204 L CA 0.645 55.479 54.840 -0.009 0.000 0.807 204 L CB -0.263 41.805 42.059 0.016 0.000 0.927 204 L HN 0.188 nan 8.230 nan 0.000 0.447 205 A N -0.124 122.717 122.820 0.034 0.000 1.935 205 A HA 0.061 4.365 4.320 -0.027 0.000 0.214 205 A C 2.514 180.126 177.584 0.047 0.000 1.178 205 A CA 1.143 53.208 52.037 0.047 0.000 0.640 205 A CB -0.354 18.665 19.000 0.031 0.000 0.825 205 A HN 0.326 nan 8.150 nan 0.000 0.447 206 A N 0.184 123.030 122.820 0.043 0.000 1.929 206 A HA -0.071 4.233 4.320 -0.027 0.000 0.216 206 A C 1.904 179.526 177.584 0.064 0.000 1.176 206 A CA 1.470 53.549 52.037 0.070 0.000 0.628 206 A CB -0.323 18.755 19.000 0.131 0.000 0.816 206 A HN 0.463 nan 8.150 nan 0.000 0.444 207 K N -0.842 119.587 120.400 0.049 0.000 2.505 207 K HA 0.207 4.510 4.320 -0.027 0.000 0.192 207 K C 0.837 177.492 176.600 0.091 0.000 1.025 207 K CA 0.409 56.733 56.287 0.061 0.000 1.086 207 K CB -0.159 32.358 32.500 0.028 0.000 0.840 207 K HN 0.623 nan 8.250 nan 0.000 0.514 208 G N 1.317 110.168 108.800 0.084 0.000 2.221 208 G HA2 -0.229 3.714 3.960 -0.027 0.000 0.265 208 G HA3 -0.229 3.714 3.960 -0.027 0.000 0.265 208 G C 0.261 175.215 174.900 0.092 0.000 1.041 208 G CA 0.243 45.384 45.100 0.068 0.000 0.807 208 G HN 0.593 nan 8.290 nan 0.000 0.502 209 W N 0.013 121.288 121.300 -0.042 0.000 2.525 209 W HA 0.304 4.948 4.660 -0.028 0.000 0.288 209 W C 0.941 177.441 176.519 -0.032 0.000 1.200 209 W CA 1.264 58.579 57.345 -0.049 0.000 1.349 209 W CB 0.334 29.753 29.460 -0.068 0.000 1.102 209 W HN 0.329 nan 8.180 nan 0.000 0.558 210 R N 1.123 121.689 120.500 0.110 0.000 2.633 210 R HA 0.067 4.391 4.340 -0.027 0.000 0.255 210 R C -0.810 175.521 176.300 0.051 0.000 1.106 210 R CA -0.485 55.632 56.100 0.029 0.000 0.959 210 R CB 1.111 31.469 30.300 0.097 0.000 1.259 210 R HN -0.173 nan 8.270 nan 0.000 0.453 211 Q N 1.885 121.694 119.800 0.014 0.000 2.180 211 Q HA 0.332 4.656 4.340 -0.027 0.000 0.241 211 Q C -0.451 175.555 176.000 0.009 0.000 0.970 211 Q CA -0.829 54.982 55.803 0.013 0.000 0.919 211 Q CB 1.024 29.762 28.738 -0.000 0.000 1.222 211 Q HN 0.445 nan 8.270 nan 0.000 0.482 212 R N 0.606 121.108 120.500 0.003 0.000 2.449 212 R HA 0.177 4.501 4.340 -0.027 0.000 0.296 212 R C -0.432 175.860 176.300 -0.012 0.000 1.047 212 R CA 0.141 56.238 56.100 -0.005 0.000 1.018 212 R CB -0.213 30.082 30.300 -0.009 0.000 0.962 212 R HN 0.488 nan 8.270 nan 0.000 0.428 213 L N 6.935 128.149 121.223 -0.016 0.000 2.417 213 L HA 0.312 4.635 4.340 -0.027 0.000 0.268 213 L C -1.631 175.218 176.870 -0.035 0.000 1.158 213 L CA -1.976 52.850 54.840 -0.024 0.000 0.819 213 L CB 0.809 42.853 42.059 -0.025 0.000 1.112 213 L HN 0.582 nan 8.230 nan 0.000 0.458 214 P HA 0.029 nan 4.420 nan 0.000 0.275 214 P C 0.421 177.680 177.300 -0.068 0.000 1.276 214 P CA -0.347 62.724 63.100 -0.048 0.000 0.782 214 P CB 0.852 32.525 31.700 -0.045 0.000 0.851 215 L N 5.022 126.205 121.223 -0.067 0.000 2.043 215 L HA -0.234 4.090 4.340 -0.027 0.000 0.212 215 L C 2.113 178.913 176.870 -0.115 0.000 1.075 215 L CA 1.909 56.697 54.840 -0.086 0.000 0.752 215 L CB -0.881 41.136 42.059 -0.069 0.000 0.891 215 L HN 0.416 nan 8.230 nan 0.000 0.432 216 E N -1.298 118.845 120.200 -0.096 0.000 2.273 216 E HA -0.279 4.054 4.350 -0.027 0.000 0.198 216 E C 1.109 177.624 176.600 -0.141 0.000 1.002 216 E CA 1.722 58.059 56.400 -0.104 0.000 0.828 216 E CB -0.659 28.998 29.700 -0.071 0.000 0.747 216 E HN 0.542 nan 8.360 nan 0.000 0.491 217 D N 0.294 120.607 120.400 -0.144 0.000 2.355 217 D HA 0.110 4.734 4.640 -0.027 0.000 0.218 217 D C 1.442 177.551 176.300 -0.319 0.000 1.004 217 D CA 0.398 54.296 54.000 -0.169 0.000 0.880 217 D CB 0.164 40.902 40.800 -0.103 0.000 0.911 217 D HN 0.254 nan 8.370 nan 0.000 0.528 218 L N -0.361 120.647 121.223 -0.359 0.000 2.693 218 L HA 0.229 4.553 4.340 -0.027 0.000 0.235 218 L C -0.053 176.396 176.870 -0.703 0.000 1.127 218 L CA -0.041 54.495 54.840 -0.506 0.000 0.914 218 L CB 0.873 42.774 42.059 -0.263 0.000 1.193 218 L HN -0.238 nan 8.230 nan 0.000 0.502 219 V N 0.641 120.197 119.914 -0.596 0.000 2.394 219 V HA 0.383 4.486 4.120 -0.027 0.000 0.282 219 V C -0.360 175.439 176.094 -0.491 0.000 1.031 219 V CA -0.314 61.712 62.300 -0.457 0.000 0.881 219 V CB 1.310 33.003 31.823 -0.216 0.000 0.982 219 V HN -0.073 nan 8.190 nan 0.000 0.451 220 F N 2.022 121.888 119.950 -0.139 0.000 2.556 220 F HA 0.626 5.137 4.527 -0.026 0.000 0.327 220 F C 0.470 176.226 175.800 -0.075 0.000 1.059 220 F CA -1.299 56.612 58.000 -0.149 0.000 0.953 220 F CB 1.488 40.348 39.000 -0.233 0.000 1.227 220 F HN 0.314 nan 8.300 nan 0.000 0.478 221 E N 1.673 121.969 120.200 0.160 0.000 2.102 221 E HA 0.260 4.594 4.350 -0.027 0.000 0.263 221 E C 0.038 176.677 176.600 0.066 0.000 0.894 221 E CA -0.115 56.334 56.400 0.081 0.000 0.746 221 E CB 1.540 31.269 29.700 0.048 0.000 1.129 221 E HN 0.570 nan 8.360 nan 0.000 0.416 222 E N 0.641 120.883 120.200 0.069 0.000 4.724 222 E HA -0.208 4.126 4.350 -0.027 0.000 0.169 222 E C 0.585 177.224 176.600 0.065 0.000 1.223 222 E CA 2.068 58.502 56.400 0.057 0.000 2.386 222 E CB -1.211 28.511 29.700 0.035 0.000 1.790 222 E HN 0.621 nan 8.360 nan 0.000 0.449 223 G N -0.667 108.159 108.800 0.042 0.000 2.481 223 G HA2 0.426 4.370 3.960 -0.027 0.000 0.315 223 G HA3 0.426 4.370 3.960 -0.027 0.000 0.315 223 G C -1.129 173.741 174.900 -0.050 0.000 1.231 223 G CA -0.081 45.037 45.100 0.030 0.000 0.968 223 G HN 0.114 nan 8.290 nan 0.000 0.482 224 W N 1.499 122.678 121.300 -0.202 0.000 2.397 224 W HA 0.389 5.033 4.660 -0.028 0.000 0.327 224 W C 0.992 177.045 176.519 -0.777 0.000 1.421 224 W CA 1.416 58.490 57.345 -0.453 0.000 1.288 224 W CB 0.409 29.730 29.460 -0.231 0.000 1.312 224 W HN 1.327 nan 8.180 nan 0.000 0.559 225 G N 3.415 110.719 108.800 -2.493 0.000 2.234 225 G HA2 -0.280 3.664 3.960 -0.027 0.000 0.235 225 G HA3 -0.280 3.664 3.960 -0.027 0.000 0.235 225 G C -0.377 174.063 174.900 -0.766 0.000 0.997 225 G CA 0.006 44.131 45.100 -1.626 0.000 0.623 225 G HN 0.533 nan 8.290 nan 0.000 0.514 226 V N 3.722 123.318 119.914 -0.529 0.000 2.427 226 V HA 0.489 4.593 4.120 -0.027 0.000 0.268 226 V C 1.119 177.244 176.094 0.051 0.000 1.046 226 V CA -0.535 61.678 62.300 -0.145 0.000 0.970 226 V CB 1.070 32.841 31.823 -0.085 0.000 1.001 226 V HN 0.345 nan 8.190 nan 0.000 0.476 227 R N 0.000 120.542 120.500 0.070 0.000 2.786 227 R HA 0.000 4.324 4.340 -0.027 0.000 0.208 227 R CA 0.000 56.154 56.100 0.091 0.000 0.921 227 R CB 0.000 30.332 30.300 0.053 0.000 0.687 227 R HN 0.000 nan 8.270 nan 0.000 0.535