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 2pzh_1_A DATA FIRST_RESID -1 DATA SEQUENCE THMRCRVYYE DTDSEGVVYH ANYLKYCERA RSEFFFKQNV LPENEEGVFV DATA SEQUENCE IRSIKADFFT PASLGQVLEI RTQIKELRKV FVVLFQEIYC IQNASLEPMK DATA SEQUENCE PFKVFASEIK FGFVNRSTYS PIAIPKLFKE LLNA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 T HA 0.000 nan 4.350 nan 0.000 0.228 -1 T C 0.000 174.572 174.700 -0.214 0.000 1.109 -1 T CA 0.000 61.949 62.100 -0.252 0.000 1.349 -1 T CB 0.000 68.651 68.868 -0.361 0.000 0.612 0 H N 0.192 119.254 119.070 -0.014 0.000 3.770 0 H HA -0.140 4.423 4.556 0.011 0.000 0.267 0 H C -0.383 174.877 175.328 -0.114 0.000 0.747 0 H CA 0.432 56.454 56.048 -0.044 0.000 0.948 0 H CB -0.393 29.349 29.762 -0.032 0.000 1.026 0 H HN 0.838 nan 8.280 nan 0.000 0.629 1 M N 0.727 120.347 119.600 0.033 0.000 2.535 1 M HA 0.538 5.024 4.480 0.011 0.000 0.314 1 M C -0.787 175.490 176.300 -0.039 0.000 1.153 1 M CA -0.631 54.640 55.300 -0.048 0.000 0.924 1 M CB 1.576 34.116 32.600 -0.100 0.000 1.710 1 M HN 0.514 nan 8.290 nan 0.000 0.451 2 R N 2.606 123.073 120.500 -0.055 0.000 2.562 2 R HA 0.656 5.003 4.340 0.011 0.000 0.298 2 R C -1.599 174.633 176.300 -0.113 0.000 0.961 2 R CA -0.644 55.405 56.100 -0.084 0.000 0.881 2 R CB 1.977 32.239 30.300 -0.065 0.000 1.159 2 R HN 0.740 nan 8.270 nan 0.000 0.450 3 C N 2.123 121.303 119.300 -0.200 0.000 2.408 3 C HA 0.472 4.939 4.460 0.011 0.000 0.321 3 C C -0.058 174.743 174.990 -0.315 0.000 1.245 3 C CA -0.912 57.944 59.018 -0.271 0.000 1.523 3 C CB 1.309 28.713 27.740 -0.559 0.000 2.178 3 C HN 0.777 nan 8.230 nan 0.000 0.488 4 R N 1.800 122.127 120.500 -0.289 0.000 2.410 4 R HA 0.584 4.930 4.340 0.011 0.000 0.288 4 R C -0.955 174.990 176.300 -0.592 0.000 1.051 4 R CA -0.126 55.685 56.100 -0.482 0.000 1.021 4 R CB 0.536 30.434 30.300 -0.670 0.000 1.032 4 R HN 0.573 nan 8.270 nan 0.000 0.481 5 V N 6.405 126.034 119.914 -0.475 0.000 2.408 5 V HA 0.243 4.369 4.120 0.011 0.000 0.267 5 V C -0.535 175.322 176.094 -0.396 0.000 1.047 5 V CA -0.127 62.007 62.300 -0.277 0.000 0.937 5 V CB -0.018 31.735 31.823 -0.117 0.000 0.999 5 V HN 0.630 nan 8.190 nan 0.000 0.472 6 Y N 2.904 123.195 120.300 -0.015 0.000 2.596 6 Y HA 0.381 4.937 4.550 0.010 0.000 0.326 6 Y C 1.081 176.951 175.900 -0.050 0.000 1.167 6 Y CA -0.914 57.153 58.100 -0.054 0.000 1.246 6 Y CB 0.594 39.068 38.460 0.023 0.000 1.347 6 Y HN 0.493 nan 8.280 nan 0.000 0.515 7 Y N 0.314 120.744 120.300 0.217 0.000 2.193 7 Y HA -0.304 4.251 4.550 0.010 0.000 0.285 7 Y C 2.302 178.252 175.900 0.083 0.000 1.166 7 Y CA 1.870 60.037 58.100 0.111 0.000 1.181 7 Y CB -0.088 38.419 38.460 0.078 0.000 0.976 7 Y HN 0.689 nan 8.280 nan 0.000 0.520 8 E N -0.256 120.092 120.200 0.246 0.000 2.267 8 E HA -0.219 4.137 4.350 0.011 0.000 0.197 8 E C 0.835 177.486 176.600 0.085 0.000 0.998 8 E CA 1.598 58.075 56.400 0.128 0.000 0.830 8 E CB -0.252 29.503 29.700 0.092 0.000 0.751 8 E HN 0.468 nan 8.360 nan 0.000 0.491 9 D N 1.349 121.820 120.400 0.119 0.000 2.333 9 D HA -0.017 4.630 4.640 0.011 0.000 0.208 9 D C 0.831 177.160 176.300 0.049 0.000 0.984 9 D CA 1.102 55.142 54.000 0.066 0.000 0.873 9 D CB 0.311 41.191 40.800 0.135 0.000 0.935 9 D HN 0.331 nan 8.370 nan 0.000 0.521 10 T N -0.394 114.208 114.554 0.080 0.000 2.902 10 T HA 0.432 4.788 4.350 0.011 0.000 0.280 10 T C -0.098 174.658 174.700 0.095 0.000 0.992 10 T CA -0.847 61.304 62.100 0.086 0.000 1.015 10 T CB 2.173 71.097 68.868 0.094 0.000 1.044 10 T HN -0.087 nan 8.240 nan 0.000 0.520 11 D N -0.918 119.550 120.400 0.112 0.000 2.654 11 D HA 0.348 4.994 4.640 0.011 0.000 0.255 11 D C 1.386 177.741 176.300 0.091 0.000 1.101 11 D CA -0.369 53.696 54.000 0.108 0.000 1.116 11 D CB 0.563 41.474 40.800 0.185 0.000 1.348 11 D HN 0.499 nan 8.370 nan 0.000 0.609 12 S N -1.474 114.271 115.700 0.075 0.000 2.442 12 S HA -0.224 4.252 4.470 0.011 0.000 0.236 12 S C 1.370 176.007 174.600 0.061 0.000 1.007 12 S CA 1.182 59.418 58.200 0.060 0.000 0.965 12 S CB -0.612 62.615 63.200 0.045 0.000 0.773 12 S HN 0.645 nan 8.310 nan 0.000 0.504 13 E N 1.447 121.687 120.200 0.068 0.000 2.418 13 E HA 0.105 4.462 4.350 0.011 0.000 0.197 13 E C 1.286 177.924 176.600 0.063 0.000 1.026 13 E CA 0.500 56.935 56.400 0.058 0.000 0.862 13 E CB -0.625 29.108 29.700 0.054 0.000 0.799 13 E HN 0.730 nan 8.360 nan 0.000 0.518 14 G N 0.460 109.304 108.800 0.075 0.000 2.141 14 G HA2 -0.265 3.701 3.960 0.011 0.000 0.242 14 G HA3 -0.265 3.701 3.960 0.011 0.000 0.242 14 G C 0.193 175.140 174.900 0.079 0.000 0.982 14 G CA 0.414 45.559 45.100 0.076 0.000 0.662 14 G HN 0.495 nan 8.290 nan 0.000 0.527 15 V N -2.940 117.028 119.914 0.090 0.000 3.158 15 V HA 0.891 5.017 4.120 0.011 0.000 0.315 15 V C 0.936 177.087 176.094 0.095 0.000 1.148 15 V CA -1.191 61.173 62.300 0.106 0.000 1.042 15 V CB 1.811 33.711 31.823 0.129 0.000 1.101 15 V HN 0.583 nan 8.190 nan 0.000 0.448 16 V N 1.809 121.772 119.914 0.081 0.000 2.599 16 V HA 0.058 4.184 4.120 0.011 0.000 0.300 16 V C 0.061 176.121 176.094 -0.057 0.000 1.034 16 V CA 0.182 62.456 62.300 -0.044 0.000 1.115 16 V CB -0.008 31.674 31.823 -0.236 0.000 0.934 16 V HN 0.860 nan 8.190 nan 0.000 0.485 17 Y N 5.532 125.739 120.300 -0.153 0.000 2.620 17 Y HA 0.025 4.577 4.550 0.002 0.000 0.330 17 Y C 1.690 177.477 175.900 -0.189 0.000 1.186 17 Y CA 0.244 58.280 58.100 -0.106 0.000 1.467 17 Y CB 0.329 38.723 38.460 -0.109 0.000 1.262 17 Y HN 0.885 nan 8.280 nan 0.000 0.550 18 H N 3.694 122.353 119.070 -0.684 0.000 2.353 18 H HA -0.169 4.390 4.556 0.004 0.000 0.298 18 H C 1.807 177.053 175.328 -0.138 0.000 1.103 18 H CA 1.617 57.487 56.048 -0.296 0.000 1.293 18 H CB -0.359 29.137 29.762 -0.443 0.000 1.372 18 H HN 0.636 nan 8.280 nan 0.000 0.501 19 A N 0.814 123.030 122.820 -1.006 0.000 2.070 19 A HA -0.205 4.121 4.320 0.011 0.000 0.220 19 A C 2.008 179.417 177.584 -0.292 0.000 1.159 19 A CA 1.446 53.206 52.037 -0.462 0.000 0.656 19 A CB -0.837 17.974 19.000 -0.314 0.000 0.800 19 A HN 0.738 nan 8.150 nan 0.000 0.453 20 N N -1.535 116.943 118.700 -0.369 0.000 2.364 20 N HA -0.166 4.580 4.740 0.011 0.000 0.183 20 N C 1.182 176.173 175.510 -0.865 0.000 1.022 20 N CA 1.247 53.954 53.050 -0.572 0.000 0.883 20 N CB -0.301 37.836 38.487 -0.583 0.000 0.965 20 N HN 0.604 nan 8.380 nan 0.000 0.438 21 Y N 0.810 120.758 120.300 -0.588 0.000 2.224 21 Y HA -0.089 4.466 4.550 0.009 0.000 0.289 21 Y C 1.925 177.461 175.900 -0.606 0.000 1.146 21 Y CA 0.536 58.200 58.100 -0.727 0.000 1.182 21 Y CB -0.424 37.257 38.460 -1.298 0.000 0.983 21 Y HN 0.022 nan 8.280 nan 0.000 0.524 22 L N 0.190 121.245 121.223 -0.280 0.000 2.046 22 L HA -0.224 4.122 4.340 0.011 0.000 0.208 22 L C 2.214 179.050 176.870 -0.056 0.000 1.077 22 L CA 1.741 56.534 54.840 -0.078 0.000 0.747 22 L CB -0.703 41.354 42.059 -0.003 0.000 0.896 22 L HN 0.086 nan 8.230 nan 0.000 0.432 23 K N -1.461 118.845 120.400 -0.157 0.000 2.032 23 K HA -0.219 4.107 4.320 0.011 0.000 0.209 23 K C 2.189 178.798 176.600 0.015 0.000 1.048 23 K CA 1.665 57.891 56.287 -0.102 0.000 0.927 23 K CB -0.458 31.930 32.500 -0.186 0.000 0.712 23 K HN 0.159 nan 8.250 nan 0.000 0.441 24 Y N 0.888 121.180 120.300 -0.014 0.000 2.151 24 Y HA -0.288 4.271 4.550 0.015 0.000 0.284 24 Y C 2.685 178.599 175.900 0.022 0.000 1.166 24 Y CA 0.201 58.303 58.100 0.004 0.000 1.163 24 Y CB -1.310 37.153 38.460 0.004 0.000 0.974 24 Y HN 0.132 nan 8.280 nan 0.000 0.511 25 C N -0.410 119.002 119.300 0.188 0.000 2.429 25 C HA -0.149 4.317 4.460 0.011 0.000 0.277 25 C C 2.778 177.852 174.990 0.139 0.000 1.262 25 C CA 1.056 60.174 59.018 0.166 0.000 1.733 25 C CB -0.726 27.131 27.740 0.196 0.000 2.010 25 C HN 0.505 nan 8.230 nan 0.000 0.483 26 E N 1.289 121.560 120.200 0.119 0.000 2.051 26 E HA -0.178 4.179 4.350 0.011 0.000 0.192 26 E C 2.341 178.972 176.600 0.052 0.000 0.991 26 E CA 1.348 57.800 56.400 0.087 0.000 0.799 26 E CB -0.288 29.459 29.700 0.078 0.000 0.748 26 E HN 0.589 nan 8.360 nan 0.000 0.449 27 R N 0.204 120.752 120.500 0.080 0.000 2.096 27 R HA -0.155 4.192 4.340 0.011 0.000 0.240 27 R C 2.512 178.814 176.300 0.005 0.000 1.139 27 R CA 1.519 57.660 56.100 0.067 0.000 0.952 27 R CB -0.556 29.813 30.300 0.116 0.000 0.854 27 R HN 0.167 nan 8.270 nan 0.000 0.436 28 A N 1.566 124.397 122.820 0.019 0.000 1.892 28 A HA -0.223 4.103 4.320 0.011 0.000 0.218 28 A C 2.163 179.733 177.584 -0.023 0.000 1.188 28 A CA 1.561 53.570 52.037 -0.047 0.000 0.631 28 A CB -0.458 18.568 19.000 0.043 0.000 0.822 28 A HN 0.270 nan 8.150 nan 0.000 0.447 29 R N -0.563 119.993 120.500 0.093 0.000 2.073 29 R HA -0.071 4.275 4.340 0.011 0.000 0.234 29 R C 2.549 178.903 176.300 0.089 0.000 1.134 29 R CA 1.621 57.814 56.100 0.155 0.000 0.952 29 R CB -0.566 29.719 30.300 -0.024 0.000 0.850 29 R HN 0.488 nan 8.270 nan 0.000 0.433 30 S N 0.846 116.462 115.700 -0.140 0.000 2.382 30 S HA -0.153 4.324 4.470 0.011 0.000 0.228 30 S C 1.793 176.021 174.600 -0.619 0.000 1.027 30 S CA 1.260 59.176 58.200 -0.473 0.000 0.991 30 S CB -0.131 62.717 63.200 -0.586 0.000 0.823 30 S HN 0.270 nan 8.310 nan 0.000 0.469 31 E N 0.826 120.838 120.200 -0.313 0.000 2.153 31 E HA -0.091 4.266 4.350 0.011 0.000 0.194 31 E C 1.408 177.926 176.600 -0.136 0.000 0.988 31 E CA 1.021 57.325 56.400 -0.159 0.000 0.811 31 E CB -0.356 29.269 29.700 -0.125 0.000 0.746 31 E HN 0.485 nan 8.360 nan 0.000 0.466 32 F N -0.743 119.159 119.950 -0.080 0.000 2.161 32 F HA -0.121 4.412 4.527 0.010 0.000 0.300 32 F C 1.731 177.405 175.800 -0.211 0.000 1.089 32 F CA 1.136 59.044 58.000 -0.154 0.000 1.282 32 F CB -0.482 38.363 39.000 -0.258 0.000 1.010 32 F HN 0.089 nan 8.300 nan 0.000 0.485 33 F N -1.615 118.299 119.950 -0.060 0.000 2.118 33 F HA -0.126 4.408 4.527 0.012 0.000 0.293 33 F C 2.211 178.060 175.800 0.082 0.000 1.102 33 F CA 0.621 58.583 58.000 -0.063 0.000 1.247 33 F CB -1.020 37.845 39.000 -0.225 0.000 1.017 33 F HN -0.188 nan 8.300 nan 0.000 0.475 34 F N 1.101 121.186 119.950 0.226 0.000 2.154 34 F HA -0.216 4.317 4.527 0.010 0.000 0.301 34 F C 2.112 177.962 175.800 0.083 0.000 1.087 34 F CA 1.099 59.174 58.000 0.124 0.000 1.274 34 F CB -1.410 37.635 39.000 0.075 0.000 1.009 34 F HN -0.042 nan 8.300 nan 0.000 0.485 35 K N -0.343 120.195 120.400 0.230 0.000 2.439 35 K HA -0.089 4.238 4.320 0.011 0.000 0.197 35 K C 1.162 177.828 176.600 0.109 0.000 1.041 35 K CA 0.596 56.959 56.287 0.128 0.000 0.970 35 K CB -0.069 32.468 32.500 0.061 0.000 0.773 35 K HN 0.264 nan 8.250 nan 0.000 0.479 36 Q N 0.188 120.066 119.800 0.129 0.000 2.189 36 Q HA 0.111 4.457 4.340 0.011 0.000 0.221 36 Q C -0.668 175.422 176.000 0.150 0.000 0.848 36 Q CA 0.030 55.899 55.803 0.111 0.000 1.007 36 Q CB 0.175 28.960 28.738 0.078 0.000 1.116 36 Q HN 0.343 nan 8.270 nan 0.000 0.481 37 N N -0.415 118.391 118.700 0.176 0.000 2.747 37 N HA -0.170 4.577 4.740 0.011 0.000 0.249 37 N C -0.327 175.312 175.510 0.215 0.000 1.107 37 N CA 0.490 53.642 53.050 0.169 0.000 0.707 37 N CB -1.417 37.137 38.487 0.111 0.000 1.054 37 N HN 0.235 nan 8.380 nan 0.000 0.555 38 V N -3.230 116.870 119.914 0.310 0.000 3.102 38 V HA 0.727 4.854 4.120 0.011 0.000 0.312 38 V C 0.249 176.613 176.094 0.450 0.000 1.135 38 V CA -1.227 61.290 62.300 0.362 0.000 1.022 38 V CB 2.207 34.291 31.823 0.434 0.000 1.056 38 V HN 0.054 nan 8.190 nan 0.000 0.436 39 L N 1.997 123.450 121.223 0.384 0.000 2.379 39 L HA 0.536 4.882 4.340 0.011 0.000 0.269 39 L C -1.892 175.014 176.870 0.060 0.000 1.084 39 L CA -1.696 53.339 54.840 0.324 0.000 0.802 39 L CB 1.813 44.038 42.059 0.277 0.000 1.175 39 L HN 0.501 nan 8.230 nan 0.000 0.448 40 P HA 0.069 nan 4.420 nan 0.000 0.226 40 P C -1.017 176.103 177.300 -0.300 0.000 1.758 40 P CA 0.189 62.644 63.100 -1.075 0.000 0.896 40 P CB -0.256 30.604 31.700 -1.399 0.000 1.784 41 E N 0.073 120.337 120.200 0.107 0.000 2.423 41 E HA 0.474 4.831 4.350 0.011 0.000 0.280 41 E C -1.136 175.736 176.600 0.454 0.000 1.030 41 E CA -0.995 55.592 56.400 0.313 0.000 0.812 41 E CB 1.040 30.820 29.700 0.132 0.000 1.313 41 E HN -0.047 nan 8.360 nan 0.000 0.456 42 N N 0.169 119.092 118.700 0.372 0.000 3.278 42 N HA 0.025 4.772 4.740 0.011 0.000 0.307 42 N C 0.650 176.239 175.510 0.132 0.000 1.551 42 N CA -0.368 52.821 53.050 0.232 0.000 0.794 42 N CB 0.578 39.139 38.487 0.123 0.000 1.770 42 N HN 0.689 nan 8.380 nan 0.000 0.612 43 E N -0.152 120.097 120.200 0.081 0.000 2.209 43 E HA -0.205 4.152 4.350 0.011 0.000 0.196 43 E C -0.318 176.308 176.600 0.044 0.000 0.993 43 E CA 1.650 58.082 56.400 0.053 0.000 0.819 43 E CB -0.117 29.603 29.700 0.033 0.000 0.745 43 E HN 0.767 nan 8.360 nan 0.000 0.477 44 E N -0.449 119.784 120.200 0.055 0.000 3.254 44 E HA 0.382 4.738 4.350 0.011 0.000 0.184 44 E C -0.463 176.149 176.600 0.021 0.000 0.967 44 E CA 0.086 56.506 56.400 0.033 0.000 1.311 44 E CB 1.239 30.957 29.700 0.029 0.000 1.071 44 E HN 0.262 nan 8.360 nan 0.000 0.456 45 G N 0.068 108.872 108.800 0.007 0.000 2.673 45 G HA2 0.544 4.510 3.960 0.011 0.000 0.292 45 G HA3 0.544 4.510 3.960 0.011 0.000 0.292 45 G C -1.806 172.745 174.900 -0.582 0.000 1.450 45 G CA -0.409 44.507 45.100 -0.306 0.000 0.837 45 G HN 0.009 nan 8.290 nan 0.000 0.505 46 V N 0.051 119.216 119.914 -1.249 0.000 3.087 46 V HA 0.704 4.831 4.120 0.011 0.000 0.306 46 V C -1.301 174.221 176.094 -0.953 0.000 1.187 46 V CA -0.971 60.868 62.300 -0.769 0.000 0.999 46 V CB 2.054 33.696 31.823 -0.301 0.000 1.049 46 V HN 0.657 nan 8.190 nan 0.000 0.431 47 F N 4.136 123.943 119.950 -0.239 0.000 2.399 47 F HA 0.598 5.130 4.527 0.009 0.000 0.342 47 F C 0.338 176.139 175.800 0.001 0.000 1.106 47 F CA 0.009 58.005 58.000 -0.006 0.000 1.196 47 F CB 1.595 40.615 39.000 0.035 0.000 1.163 47 F HN 0.371 nan 8.300 nan 0.000 0.547 48 V N 3.053 123.129 119.914 0.271 0.000 2.638 48 V HA 0.522 4.649 4.120 0.011 0.000 0.306 48 V C -0.524 175.737 176.094 0.277 0.000 1.052 48 V CA -1.142 61.275 62.300 0.196 0.000 0.885 48 V CB 1.450 33.258 31.823 -0.025 0.000 0.999 48 V HN 0.738 nan 8.190 nan 0.000 0.424 49 I N 4.931 125.639 120.570 0.229 0.000 2.533 49 I HA 0.360 4.536 4.170 0.011 0.000 0.284 49 I C 1.204 177.310 176.117 -0.018 0.000 1.109 49 I CA -0.016 61.285 61.300 0.002 0.000 1.412 49 I CB 0.672 38.660 38.000 -0.020 0.000 1.396 49 I HN 0.732 nan 8.210 nan 0.000 0.543 50 R N 4.303 124.739 120.500 -0.106 0.000 2.123 50 R HA 0.232 4.578 4.340 0.011 0.000 0.209 50 R C 0.116 176.366 176.300 -0.084 0.000 1.078 50 R CA 0.742 56.805 56.100 -0.062 0.000 1.028 50 R CB -0.352 29.900 30.300 -0.080 0.000 0.939 50 R HN 0.776 nan 8.270 nan 0.000 0.463 51 S N -0.740 114.873 115.700 -0.145 0.000 2.552 51 S HA 0.580 5.057 4.470 0.011 0.000 0.272 51 S C -0.895 173.632 174.600 -0.122 0.000 1.150 51 S CA -0.931 57.207 58.200 -0.105 0.000 0.849 51 S CB 1.756 64.902 63.200 -0.090 0.000 1.113 51 S HN 0.133 nan 8.310 nan 0.000 0.458 52 I N 0.806 121.340 120.570 -0.060 0.000 2.582 52 I HA 0.788 4.964 4.170 0.011 0.000 0.292 52 I C -1.699 174.411 176.117 -0.012 0.000 1.066 52 I CA -0.632 60.647 61.300 -0.034 0.000 1.053 52 I CB 2.016 40.022 38.000 0.011 0.000 1.241 52 I HN 0.805 nan 8.210 nan 0.000 0.421 53 K N 6.144 126.534 120.400 -0.017 0.000 2.413 53 K HA 0.850 5.176 4.320 0.011 0.000 0.257 53 K C -1.654 174.896 176.600 -0.083 0.000 0.946 53 K CA -0.340 55.931 56.287 -0.027 0.000 0.823 53 K CB 1.833 34.321 32.500 -0.021 0.000 1.109 53 K HN 0.635 nan 8.250 nan 0.000 0.427 54 A N 3.783 126.526 122.820 -0.128 0.000 2.393 54 A HA 0.629 4.955 4.320 0.011 0.000 0.306 54 A C -1.474 175.843 177.584 -0.446 0.000 1.050 54 A CA -0.800 50.999 52.037 -0.397 0.000 0.724 54 A CB 1.027 19.832 19.000 -0.325 0.000 1.248 54 A HN 0.726 nan 8.150 nan 0.000 0.424 55 D N 0.926 120.894 120.400 -0.719 0.000 2.481 55 D HA 0.588 5.234 4.640 0.011 0.000 0.244 55 D C -1.354 174.333 176.300 -1.022 0.000 1.057 55 D CA 0.261 53.868 54.000 -0.655 0.000 0.848 55 D CB 1.643 42.127 40.800 -0.526 0.000 1.388 55 D HN 0.309 nan 8.370 nan 0.000 0.475 56 F N 1.433 121.017 119.950 -0.608 0.000 2.436 56 F HA 0.422 4.955 4.527 0.010 0.000 0.340 56 F C 0.368 175.781 175.800 -0.646 0.000 1.113 56 F CA -0.618 57.146 58.000 -0.393 0.000 1.022 56 F CB 0.902 39.838 39.000 -0.107 0.000 1.128 56 F HN 0.250 nan 8.300 nan 0.000 0.466 57 F N -0.681 119.321 119.950 0.087 0.000 3.114 57 F HA 0.376 4.912 4.527 0.014 0.000 0.195 57 F C 0.700 176.554 175.800 0.091 0.000 1.540 57 F CA -0.744 57.285 58.000 0.047 0.000 0.910 57 F CB -0.356 38.624 39.000 -0.033 0.000 1.972 57 F HN 0.016 nan 8.300 nan 0.000 0.385 58 T N 4.003 118.752 114.554 0.325 0.000 2.817 58 T HA 0.163 4.519 4.350 0.011 0.000 0.295 58 T C -2.469 172.414 174.700 0.305 0.000 0.958 58 T CA -0.913 61.318 62.100 0.219 0.000 1.157 58 T CB 0.044 68.956 68.868 0.073 0.000 0.898 58 T HN 0.011 nan 8.240 nan 0.000 0.536 59 P HA 0.278 nan 4.420 nan 0.000 0.268 59 P C -0.667 176.849 177.300 0.360 0.000 1.205 59 P CA -0.433 62.863 63.100 0.326 0.000 0.771 59 P CB 0.523 32.361 31.700 0.231 0.000 0.858 60 A N 2.933 126.007 122.820 0.424 0.000 2.271 60 A HA 0.655 4.982 4.320 0.011 0.000 0.288 60 A C 0.373 178.089 177.584 0.219 0.000 1.094 60 A CA -0.084 52.154 52.037 0.335 0.000 0.828 60 A CB 0.248 19.449 19.000 0.334 0.000 1.091 60 A HN 0.675 nan 8.150 nan 0.000 0.493 61 S N -0.142 115.648 115.700 0.149 0.000 2.685 61 S HA 0.579 5.056 4.470 0.011 0.000 0.282 61 S C -0.645 173.961 174.600 0.010 0.000 1.159 61 S CA -0.731 57.519 58.200 0.083 0.000 0.833 61 S CB 0.434 63.686 63.200 0.086 0.000 1.151 61 S HN 1.440 nan 8.310 nan 0.000 0.485 62 L N 1.990 123.191 121.223 -0.036 0.000 2.640 62 L HA 0.410 4.756 4.340 0.011 0.000 0.280 62 L C 1.443 178.229 176.870 -0.139 0.000 1.229 62 L CA 2.540 57.298 54.840 -0.137 0.000 0.919 62 L CB -0.541 41.396 42.059 -0.203 0.000 1.168 62 L HN 1.510 nan 8.230 nan 0.000 0.496 63 G N 2.216 110.895 108.800 -0.201 0.000 2.225 63 G HA2 -0.268 3.698 3.960 0.011 0.000 0.254 63 G HA3 -0.268 3.698 3.960 0.011 0.000 0.254 63 G C 0.430 175.239 174.900 -0.151 0.000 0.988 63 G CA 0.332 45.323 45.100 -0.181 0.000 0.625 63 G HN 0.701 nan 8.290 nan 0.000 0.527 64 Q N -0.099 119.629 119.800 -0.120 0.000 2.421 64 Q HA 0.497 4.844 4.340 0.011 0.000 0.255 64 Q C 0.012 175.914 176.000 -0.163 0.000 1.013 64 Q CA 0.025 55.769 55.803 -0.099 0.000 0.895 64 Q CB 1.733 30.447 28.738 -0.041 0.000 1.271 64 Q HN 0.221 nan 8.270 nan 0.000 0.460 65 V N 3.445 123.269 119.914 -0.149 0.000 2.398 65 V HA 0.369 4.495 4.120 0.011 0.000 0.286 65 V C -0.236 175.752 176.094 -0.177 0.000 1.026 65 V CA -0.546 61.651 62.300 -0.172 0.000 0.868 65 V CB 1.061 32.805 31.823 -0.131 0.000 0.982 65 V HN 0.536 nan 8.190 nan 0.000 0.443 66 L N 4.010 125.106 121.223 -0.212 0.000 2.325 66 L HA 0.650 4.996 4.340 0.011 0.000 0.278 66 L C -0.056 176.716 176.870 -0.162 0.000 1.023 66 L CA -0.472 54.251 54.840 -0.195 0.000 0.811 66 L CB 2.016 43.934 42.059 -0.235 0.000 1.249 66 L HN 0.655 nan 8.230 nan 0.000 0.431 67 E N 2.506 122.640 120.200 -0.110 0.000 2.158 67 E HA 0.466 4.823 4.350 0.011 0.000 0.271 67 E C -1.382 175.168 176.600 -0.084 0.000 0.911 67 E CA -0.814 55.530 56.400 -0.094 0.000 0.767 67 E CB 1.539 31.179 29.700 -0.100 0.000 1.120 67 E HN 0.376 nan 8.360 nan 0.000 0.405 68 I N 4.692 125.218 120.570 -0.074 0.000 2.312 68 I HA 0.287 4.464 4.170 0.011 0.000 0.290 68 I C -0.020 176.048 176.117 -0.082 0.000 1.008 68 I CA -0.188 61.089 61.300 -0.040 0.000 1.226 68 I CB 1.201 39.211 38.000 0.016 0.000 1.371 68 I HN 0.357 nan 8.210 nan 0.000 0.468 69 R N 4.435 124.847 120.500 -0.146 0.000 2.255 69 R HA 0.673 5.020 4.340 0.011 0.000 0.326 69 R C -0.715 175.590 176.300 0.009 0.000 0.986 69 R CA -0.579 55.408 56.100 -0.188 0.000 0.847 69 R CB 1.371 31.432 30.300 -0.397 0.000 1.111 69 R HN 0.484 nan 8.270 nan 0.000 0.452 70 T N 3.439 118.100 114.554 0.179 0.000 2.829 70 T HA 0.318 4.675 4.350 0.011 0.000 0.280 70 T C -0.668 174.107 174.700 0.124 0.000 0.999 70 T CA -0.877 61.323 62.100 0.167 0.000 0.983 70 T CB 1.688 70.749 68.868 0.322 0.000 0.968 70 T HN 0.611 nan 8.240 nan 0.000 0.446 71 Q N 1.902 121.767 119.800 0.108 0.000 2.421 71 Q HA 0.602 4.948 4.340 0.011 0.000 0.280 71 Q C -1.361 174.690 176.000 0.084 0.000 1.085 71 Q CA -1.169 54.687 55.803 0.089 0.000 0.807 71 Q CB 1.350 30.178 28.738 0.149 0.000 1.405 71 Q HN 0.367 nan 8.270 nan 0.000 0.419 72 I N 2.939 123.525 120.570 0.026 0.000 2.379 72 I HA 0.086 4.262 4.170 0.011 0.000 0.290 72 I C 0.831 176.991 176.117 0.071 0.000 1.063 72 I CA -0.078 61.244 61.300 0.038 0.000 1.351 72 I CB 0.943 38.933 38.000 -0.016 0.000 1.410 72 I HN 0.853 nan 8.210 nan 0.000 0.505 73 K N 4.977 125.444 120.400 0.111 0.000 2.021 73 K HA -0.001 4.325 4.320 0.011 0.000 0.205 73 K C 0.493 177.137 176.600 0.074 0.000 1.047 73 K CA 1.249 57.591 56.287 0.091 0.000 0.943 73 K CB 0.334 32.902 32.500 0.114 0.000 0.725 73 K HN 0.686 nan 8.250 nan 0.000 0.439 74 E N -0.361 119.901 120.200 0.103 0.000 2.321 74 E HA 0.230 4.587 4.350 0.011 0.000 0.281 74 E C -1.877 174.758 176.600 0.059 0.000 0.910 74 E CA -0.453 55.998 56.400 0.085 0.000 0.770 74 E CB 0.985 30.778 29.700 0.155 0.000 1.225 74 E HN 0.057 nan 8.360 nan 0.000 0.417 75 L N 4.856 126.063 121.223 -0.027 0.000 2.372 75 L HA 0.597 4.944 4.340 0.011 0.000 0.274 75 L C -0.833 175.929 176.870 -0.181 0.000 0.988 75 L CA -0.678 54.117 54.840 -0.073 0.000 0.833 75 L CB 0.950 42.987 42.059 -0.036 0.000 1.236 75 L HN 0.575 nan 8.230 nan 0.000 0.410 76 R N 2.465 122.751 120.500 -0.357 0.000 2.943 76 R HA 0.323 4.670 4.340 0.011 0.000 0.246 76 R C 0.429 176.584 176.300 -0.242 0.000 1.201 76 R CA -0.767 55.094 56.100 -0.399 0.000 1.056 76 R CB 0.994 30.816 30.300 -0.797 0.000 1.243 76 R HN 0.494 nan 8.270 nan 0.000 0.498 77 K N 0.246 120.544 120.400 -0.170 0.000 2.097 77 K HA -0.068 4.259 4.320 0.011 0.000 0.206 77 K C 1.230 177.808 176.600 -0.037 0.000 1.049 77 K CA 1.484 57.723 56.287 -0.081 0.000 0.933 77 K CB 0.173 32.643 32.500 -0.050 0.000 0.717 77 K HN 0.265 nan 8.250 nan 0.000 0.442 78 V N 0.479 120.373 119.914 -0.033 0.000 3.661 78 V HA 0.191 4.317 4.120 0.011 0.000 0.271 78 V C 0.087 176.341 176.094 0.267 0.000 1.315 78 V CA 0.104 62.473 62.300 0.115 0.000 1.072 78 V CB -0.541 31.382 31.823 0.167 0.000 0.830 78 V HN 0.329 nan 8.190 nan 0.000 0.443 79 F N -2.204 117.836 119.950 0.150 0.000 2.686 79 F HA 0.843 5.378 4.527 0.013 0.000 0.311 79 F C -1.489 174.435 175.800 0.206 0.000 1.128 79 F CA -1.595 56.527 58.000 0.203 0.000 0.946 79 F CB 1.775 40.873 39.000 0.164 0.000 1.336 79 F HN -0.316 nan 8.300 nan 0.000 0.457 80 V N 2.131 122.400 119.914 0.592 0.000 2.841 80 V HA 0.828 4.954 4.120 0.011 0.000 0.310 80 V C -1.799 174.613 176.094 0.530 0.000 1.090 80 V CA -0.740 61.818 62.300 0.429 0.000 0.930 80 V CB 2.162 34.151 31.823 0.276 0.000 1.014 80 V HN 0.884 nan 8.190 nan 0.000 0.425 81 V N 7.306 127.462 119.914 0.404 0.000 2.448 81 V HA 0.577 4.703 4.120 0.011 0.000 0.295 81 V C -0.549 175.704 176.094 0.265 0.000 1.025 81 V CA -0.545 61.946 62.300 0.319 0.000 0.859 81 V CB 1.438 33.416 31.823 0.257 0.000 0.988 81 V HN 0.716 nan 8.190 nan 0.000 0.431 82 L N 4.926 126.329 121.223 0.299 0.000 2.334 82 L HA 0.583 4.930 4.340 0.011 0.000 0.276 82 L C -0.659 176.385 176.870 0.291 0.000 1.014 82 L CA -0.181 54.818 54.840 0.264 0.000 0.815 82 L CB 1.617 43.846 42.059 0.283 0.000 1.268 82 L HN 0.575 nan 8.230 nan 0.000 0.428 83 F N 2.427 122.432 119.950 0.091 0.000 2.427 83 F HA 0.575 5.107 4.527 0.010 0.000 0.346 83 F C -0.462 175.392 175.800 0.089 0.000 1.120 83 F CA -0.362 57.680 58.000 0.069 0.000 1.033 83 F CB 1.047 40.073 39.000 0.044 0.000 1.126 83 F HN 0.453 nan 8.300 nan 0.000 0.462 84 Q N 5.099 124.578 119.800 -0.535 0.000 2.323 84 Q HA 0.400 4.746 4.340 0.011 0.000 0.271 84 Q C -1.298 174.343 176.000 -0.599 0.000 1.048 84 Q CA -0.852 54.711 55.803 -0.401 0.000 0.792 84 Q CB 2.946 31.663 28.738 -0.035 0.000 1.280 84 Q HN 0.639 nan 8.270 nan 0.000 0.441 85 E N 2.355 122.300 120.200 -0.426 0.000 2.238 85 E HA 0.544 4.901 4.350 0.011 0.000 0.267 85 E C -0.921 175.665 176.600 -0.023 0.000 0.887 85 E CA -0.644 55.608 56.400 -0.248 0.000 0.769 85 E CB 2.291 31.900 29.700 -0.153 0.000 1.187 85 E HN 0.429 nan 8.360 nan 0.000 0.416 86 I N 2.682 123.262 120.570 0.016 0.000 2.406 86 I HA 0.334 4.510 4.170 0.011 0.000 0.290 86 I C -1.156 174.919 176.117 -0.070 0.000 0.999 86 I CA -0.768 60.555 61.300 0.039 0.000 1.124 86 I CB 0.832 38.889 38.000 0.095 0.000 1.289 86 I HN 0.418 nan 8.210 nan 0.000 0.441 87 Y N 4.378 124.584 120.300 -0.157 0.000 2.429 87 Y HA 0.328 4.885 4.550 0.012 0.000 0.342 87 Y C 0.169 175.878 175.900 -0.318 0.000 1.004 87 Y CA -0.597 57.368 58.100 -0.225 0.000 1.075 87 Y CB 1.840 40.175 38.460 -0.210 0.000 1.214 87 Y HN 0.536 nan 8.280 nan 0.000 0.455 88 C N 6.378 125.398 119.300 -0.467 0.000 2.566 88 C HA 0.386 4.852 4.460 0.011 0.000 0.393 88 C C 1.435 176.175 174.990 -0.417 0.000 1.309 88 C CA -0.355 58.306 59.018 -0.595 0.000 1.801 88 C CB -1.956 25.029 27.740 -1.259 0.000 2.493 88 C HN 0.913 nan 8.230 nan 0.000 0.575 89 I N 2.062 122.499 120.570 -0.221 0.000 4.181 89 I HA 0.346 4.523 4.170 0.011 0.000 0.331 89 I C 0.306 176.372 176.117 -0.085 0.000 1.312 89 I CA 0.127 61.352 61.300 -0.125 0.000 1.146 89 I CB -0.300 37.647 38.000 -0.089 0.000 1.074 89 I HN 0.645 nan 8.210 nan 0.000 0.402 90 Q N 2.047 121.792 119.800 -0.092 0.000 2.418 90 Q HA 0.384 4.730 4.340 0.011 0.000 0.282 90 Q C -1.419 174.559 176.000 -0.036 0.000 1.044 90 Q CA -0.859 54.915 55.803 -0.049 0.000 0.813 90 Q CB 2.271 30.977 28.738 -0.053 0.000 1.428 90 Q HN 0.392 nan 8.270 nan 0.000 0.402 91 N N -0.491 118.209 118.700 0.000 0.000 2.518 91 N HA 0.542 5.289 4.740 0.011 0.000 0.284 91 N C 0.271 175.774 175.510 -0.013 0.000 1.230 91 N CA -0.341 52.717 53.050 0.012 0.000 0.941 91 N CB 0.642 39.161 38.487 0.053 0.000 1.219 91 N HN 0.574 nan 8.380 nan 0.000 0.560 92 A N -0.292 122.518 122.820 -0.018 0.000 2.015 92 A HA -0.072 4.255 4.320 0.011 0.000 0.219 92 A C 1.624 179.202 177.584 -0.011 0.000 1.163 92 A CA 1.248 53.268 52.037 -0.028 0.000 0.646 92 A CB -1.002 17.976 19.000 -0.036 0.000 0.806 92 A HN 0.641 nan 8.150 nan 0.000 0.448 93 S N -1.258 114.443 115.700 0.002 0.000 2.562 93 S HA 0.129 4.606 4.470 0.011 0.000 0.221 93 S C 0.629 175.233 174.600 0.007 0.000 0.975 93 S CA 0.422 58.627 58.200 0.007 0.000 0.918 93 S CB -0.219 62.990 63.200 0.014 0.000 0.772 93 S HN 0.731 nan 8.310 nan 0.000 0.531 94 L N 1.884 123.109 121.223 0.003 0.000 3.678 94 L HA -0.206 4.140 4.340 0.011 0.000 0.425 94 L C -0.247 176.628 176.870 0.009 0.000 1.240 94 L CA 0.690 55.532 54.840 0.003 0.000 0.876 94 L CB -1.426 40.632 42.059 -0.001 0.000 1.766 94 L HN 0.295 nan 8.230 nan 0.000 0.917 95 E N 1.429 121.639 120.200 0.017 0.000 2.283 95 E HA 0.472 4.829 4.350 0.011 0.000 0.271 95 E C -1.935 174.680 176.600 0.026 0.000 1.031 95 E CA -1.806 54.606 56.400 0.020 0.000 0.868 95 E CB 0.492 30.206 29.700 0.024 0.000 1.094 95 E HN 0.242 nan 8.360 nan 0.000 0.401 96 P HA -0.010 nan 4.420 nan 0.000 0.268 96 P C -0.749 176.575 177.300 0.041 0.000 1.204 96 P CA 0.446 63.562 63.100 0.026 0.000 0.768 96 P CB 0.282 31.994 31.700 0.021 0.000 0.842 97 M N -0.240 119.390 119.600 0.050 0.000 2.413 97 M HA 0.553 5.040 4.480 0.011 0.000 0.287 97 M C -0.756 175.595 176.300 0.085 0.000 1.186 97 M CA -1.289 54.061 55.300 0.082 0.000 0.927 97 M CB 2.282 34.954 32.600 0.120 0.000 1.715 97 M HN -0.167 nan 8.290 nan 0.000 0.478 98 K N 2.614 123.078 120.400 0.108 0.000 2.322 98 K HA 0.531 4.858 4.320 0.011 0.000 0.283 98 K C -2.639 174.058 176.600 0.163 0.000 1.042 98 K CA -1.257 55.094 56.287 0.107 0.000 0.958 98 K CB 0.449 33.009 32.500 0.101 0.000 0.984 98 K HN 0.423 nan 8.250 nan 0.000 0.473 99 P HA 0.052 nan 4.420 nan 0.000 0.266 99 P C -1.071 176.398 177.300 0.282 0.000 1.195 99 P CA 0.150 63.312 63.100 0.103 0.000 0.768 99 P CB 0.104 31.819 31.700 0.024 0.000 0.838 100 F N -0.115 119.952 119.950 0.194 0.000 2.551 100 F HA 0.620 5.153 4.527 0.010 0.000 0.316 100 F C -0.058 175.616 175.800 -0.211 0.000 1.089 100 F CA -1.839 56.197 58.000 0.059 0.000 0.915 100 F CB 1.398 40.407 39.000 0.015 0.000 1.186 100 F HN 0.022 nan 8.300 nan 0.000 0.456 101 K N 2.076 122.241 120.400 -0.392 0.000 2.350 101 K HA 0.431 4.757 4.320 0.011 0.000 0.279 101 K C -0.236 176.240 176.600 -0.206 0.000 1.027 101 K CA -0.249 55.499 56.287 -0.899 0.000 0.969 101 K CB 1.278 33.138 32.500 -1.067 0.000 0.954 101 K HN 0.764 nan 8.250 nan 0.000 0.474 102 V N 4.539 124.351 119.914 -0.171 0.000 3.307 102 V HA 0.241 4.367 4.120 0.011 0.000 0.244 102 V C -0.460 175.694 176.094 0.100 0.000 1.196 102 V CA 0.023 62.364 62.300 0.068 0.000 1.132 102 V CB 0.028 31.864 31.823 0.022 0.000 0.875 102 V HN 0.773 nan 8.190 nan 0.000 0.468 103 F N -0.325 119.535 119.950 -0.151 0.000 2.690 103 F HA 0.712 5.243 4.527 0.008 0.000 0.311 103 F C -1.053 174.666 175.800 -0.136 0.000 1.111 103 F CA -0.385 57.450 58.000 -0.276 0.000 1.003 103 F CB 1.062 39.648 39.000 -0.689 0.000 1.283 103 F HN -0.082 nan 8.300 nan 0.000 0.442 104 A N 2.891 125.271 122.820 -0.733 0.000 2.475 104 A HA 0.900 5.226 4.320 0.011 0.000 0.301 104 A C -1.305 175.745 177.584 -0.891 0.000 1.059 104 A CA -0.060 51.640 52.037 -0.561 0.000 0.710 104 A CB 1.712 20.687 19.000 -0.042 0.000 1.288 104 A HN 1.446 nan 8.150 nan 0.000 0.408 105 S N 0.293 115.694 115.700 -0.498 0.000 2.588 105 S HA 0.755 5.232 4.470 0.011 0.000 0.275 105 S C -1.034 173.601 174.600 0.059 0.000 1.130 105 S CA -0.647 57.406 58.200 -0.245 0.000 0.855 105 S CB 1.857 65.003 63.200 -0.090 0.000 1.116 105 S HN 0.894 nan 8.310 nan 0.000 0.472 106 E N 1.034 121.301 120.200 0.112 0.000 2.218 106 E HA 0.648 5.004 4.350 0.011 0.000 0.263 106 E C -1.587 175.050 176.600 0.062 0.000 0.879 106 E CA -0.761 55.747 56.400 0.181 0.000 0.762 106 E CB 1.068 30.861 29.700 0.154 0.000 1.166 106 E HN 0.712 nan 8.360 nan 0.000 0.415 107 I N 3.912 124.515 120.570 0.055 0.000 2.533 107 I HA 0.348 4.524 4.170 0.011 0.000 0.290 107 I C -0.504 175.483 176.117 -0.216 0.000 1.056 107 I CA -0.875 60.347 61.300 -0.130 0.000 1.057 107 I CB 2.083 39.989 38.000 -0.157 0.000 1.240 107 I HN 0.342 nan 8.210 nan 0.000 0.423 108 K N 5.952 126.147 120.400 -0.341 0.000 2.206 108 K HA 0.655 4.981 4.320 0.011 0.000 0.264 108 K C -1.708 174.647 176.600 -0.409 0.000 0.967 108 K CA -0.342 55.814 56.287 -0.219 0.000 0.844 108 K CB 1.068 33.462 32.500 -0.177 0.000 1.099 108 K HN 0.365 nan 8.250 nan 0.000 0.441 109 F N 1.195 121.245 119.950 0.167 0.000 2.532 109 F HA 0.506 5.040 4.527 0.013 0.000 0.321 109 F C 0.807 176.794 175.800 0.312 0.000 1.089 109 F CA -0.707 57.428 58.000 0.225 0.000 0.926 109 F CB 2.229 41.382 39.000 0.254 0.000 1.168 109 F HN 0.612 nan 8.300 nan 0.000 0.459 110 G N 0.733 109.793 108.800 0.434 0.000 2.552 110 G HA2 0.608 4.575 3.960 0.011 0.000 0.324 110 G HA3 0.608 4.575 3.960 0.011 0.000 0.324 110 G C -2.219 172.904 174.900 0.371 0.000 1.217 110 G CA -0.550 44.773 45.100 0.370 0.000 0.989 110 G HN 0.444 nan 8.290 nan 0.000 0.490 111 F N 0.685 120.674 119.950 0.064 0.000 2.495 111 F HA 0.643 5.177 4.527 0.012 0.000 0.327 111 F C 0.016 175.735 175.800 -0.136 0.000 1.103 111 F CA -0.624 57.289 58.000 -0.144 0.000 0.949 111 F CB 2.198 41.046 39.000 -0.254 0.000 1.142 111 F HN 0.460 nan 8.300 nan 0.000 0.457 112 V N 2.754 122.314 119.914 -0.589 0.000 3.049 112 V HA 0.502 4.628 4.120 0.011 0.000 0.309 112 V C -0.807 175.029 176.094 -0.430 0.000 1.148 112 V CA -1.150 60.900 62.300 -0.417 0.000 0.990 112 V CB 1.565 33.044 31.823 -0.574 0.000 1.039 112 V HN 0.838 nan 8.190 nan 0.000 0.430 113 N N 1.785 120.359 118.700 -0.211 0.000 2.479 113 N HA 0.205 4.951 4.740 0.011 0.000 0.257 113 N C 0.948 176.387 175.510 -0.118 0.000 1.232 113 N CA -0.012 52.959 53.050 -0.132 0.000 0.920 113 N CB 1.375 39.838 38.487 -0.039 0.000 1.105 113 N HN 0.774 nan 8.380 nan 0.000 0.444 114 R N 1.475 121.928 120.500 -0.079 0.000 2.070 114 R HA -0.088 4.258 4.340 0.011 0.000 0.232 114 R C 2.124 178.461 176.300 0.063 0.000 1.138 114 R CA 1.556 57.647 56.100 -0.015 0.000 0.936 114 R CB -0.348 29.944 30.300 -0.012 0.000 0.839 114 R HN 0.570 nan 8.270 nan 0.000 0.429 115 S N 0.006 115.731 115.700 0.042 0.000 2.349 115 S HA -0.131 4.345 4.470 0.011 0.000 0.216 115 S C 2.036 176.684 174.600 0.081 0.000 1.033 115 S CA 1.885 60.116 58.200 0.052 0.000 1.021 115 S CB -0.404 62.816 63.200 0.032 0.000 0.968 115 S HN 0.366 nan 8.310 nan 0.000 0.426 116 T N -0.264 114.331 114.554 0.068 0.000 2.833 116 T HA -0.105 4.251 4.350 0.011 0.000 0.269 116 T C 0.593 175.394 174.700 0.168 0.000 1.054 116 T CA 1.304 63.454 62.100 0.084 0.000 1.135 116 T CB -0.425 68.474 68.868 0.052 0.000 0.869 116 T HN 0.445 nan 8.240 nan 0.000 0.466 117 Y N 1.160 121.446 120.300 -0.023 0.000 4.604 117 Y HA -0.261 4.297 4.550 0.013 0.000 0.230 117 Y C 0.763 176.656 175.900 -0.012 0.000 1.066 117 Y CA 0.446 58.530 58.100 -0.026 0.000 1.990 117 Y CB -1.682 36.768 38.460 -0.016 0.000 1.619 117 Y HN 0.194 nan 8.280 nan 0.000 0.649 118 S N 1.955 117.677 115.700 0.038 0.000 2.565 118 S HA 0.391 4.867 4.470 0.011 0.000 0.274 118 S C -2.255 172.335 174.600 -0.016 0.000 1.309 118 S CA -1.204 57.014 58.200 0.029 0.000 1.043 118 S CB 0.804 64.026 63.200 0.038 0.000 0.939 118 S HN 0.196 nan 8.310 nan 0.000 0.504 119 P HA 0.179 nan 4.420 nan 0.000 0.266 119 P C -0.516 176.818 177.300 0.056 0.000 1.215 119 P CA 0.062 63.182 63.100 0.034 0.000 0.763 119 P CB -0.198 31.541 31.700 0.065 0.000 0.806 120 I N -0.088 120.533 120.570 0.085 0.000 3.067 120 I HA 0.822 4.998 4.170 0.011 0.000 0.312 120 I C -0.289 175.914 176.117 0.144 0.000 1.073 120 I CA -1.932 59.435 61.300 0.111 0.000 1.016 120 I CB 2.025 40.101 38.000 0.125 0.000 1.227 120 I HN 0.170 nan 8.210 nan 0.000 0.456 121 A N 2.933 125.803 122.820 0.082 0.000 2.445 121 A HA 0.454 4.780 4.320 0.011 0.000 0.242 121 A C 0.057 177.608 177.584 -0.056 0.000 1.075 121 A CA -0.311 51.742 52.037 0.027 0.000 0.777 121 A CB -0.108 18.884 19.000 -0.013 0.000 1.013 121 A HN 0.635 nan 8.150 nan 0.000 0.493 122 I N 2.783 123.288 120.570 -0.108 0.000 2.683 122 I HA 0.057 4.234 4.170 0.011 0.000 0.286 122 I C -1.775 174.121 176.117 -0.368 0.000 1.175 122 I CA -1.065 60.027 61.300 -0.347 0.000 1.429 122 I CB 0.461 38.428 38.000 -0.054 0.000 1.371 122 I HN 0.447 nan 8.210 nan 0.000 0.569 123 P HA 0.015 nan 4.420 nan 0.000 0.266 123 P C 0.163 177.317 177.300 -0.243 0.000 1.195 123 P CA -0.059 62.781 63.100 -0.433 0.000 0.768 123 P CB 0.532 31.813 31.700 -0.699 0.000 0.838 124 K N 1.553 121.844 120.400 -0.181 0.000 2.113 124 K HA -0.155 4.172 4.320 0.011 0.000 0.208 124 K C 1.773 178.322 176.600 -0.084 0.000 1.047 124 K CA 1.420 57.643 56.287 -0.107 0.000 0.928 124 K CB -0.429 32.017 32.500 -0.089 0.000 0.716 124 K HN 0.398 nan 8.250 nan 0.000 0.446 125 L N -0.348 120.790 121.223 -0.142 0.000 2.141 125 L HA -0.155 4.191 4.340 0.011 0.000 0.209 125 L C 2.063 178.987 176.870 0.090 0.000 1.094 125 L CA 0.831 55.623 54.840 -0.081 0.000 0.763 125 L CB -0.258 41.706 42.059 -0.159 0.000 0.908 125 L HN 0.106 nan 8.230 nan 0.000 0.437 126 F N 0.193 120.152 119.950 0.016 0.000 2.293 126 F HA -0.099 4.435 4.527 0.011 0.000 0.297 126 F C 2.488 178.308 175.800 0.033 0.000 1.089 126 F CA 0.751 58.817 58.000 0.110 0.000 1.377 126 F CB -0.726 38.429 39.000 0.260 0.000 1.051 126 F HN -0.032 nan 8.300 nan 0.000 0.511 127 K N 0.881 121.380 120.400 0.166 0.000 2.032 127 K HA -0.176 4.150 4.320 0.011 0.000 0.209 127 K C 1.914 178.523 176.600 0.014 0.000 1.048 127 K CA 1.696 58.021 56.287 0.063 0.000 0.927 127 K CB -0.237 32.267 32.500 0.007 0.000 0.712 127 K HN 0.161 nan 8.250 nan 0.000 0.441 128 E N 0.289 120.494 120.200 0.008 0.000 2.077 128 E HA -0.190 4.166 4.350 0.011 0.000 0.193 128 E C 2.070 178.641 176.600 -0.048 0.000 0.989 128 E CA 1.334 57.722 56.400 -0.020 0.000 0.800 128 E CB -0.125 29.566 29.700 -0.016 0.000 0.746 128 E HN 0.350 nan 8.360 nan 0.000 0.452 129 L N 0.491 121.686 121.223 -0.045 0.000 2.046 129 L HA -0.197 4.150 4.340 0.011 0.000 0.208 129 L C 2.437 179.155 176.870 -0.254 0.000 1.077 129 L CA 0.575 55.321 54.840 -0.156 0.000 0.747 129 L CB -0.368 41.554 42.059 -0.229 0.000 0.896 129 L HN 0.193 nan 8.230 nan 0.000 0.432 130 L N -0.129 120.970 121.223 -0.207 0.000 2.046 130 L HA -0.204 4.142 4.340 0.011 0.000 0.208 130 L C 2.290 179.047 176.870 -0.189 0.000 1.077 130 L CA 1.625 56.328 54.840 -0.229 0.000 0.747 130 L CB -1.600 40.392 42.059 -0.110 0.000 0.896 130 L HN 0.361 nan 8.230 nan 0.000 0.432 131 N N -0.379 118.249 118.700 -0.119 0.000 2.272 131 N HA -0.107 4.639 4.740 0.011 0.000 0.185 131 N C 0.897 176.339 175.510 -0.114 0.000 1.014 131 N CA 0.961 53.953 53.050 -0.096 0.000 0.870 131 N CB 0.273 38.721 38.487 -0.065 0.000 0.975 131 N HN 0.327 nan 8.380 nan 0.000 0.433 132 A N 0.000 122.736 122.820 -0.140 0.000 2.254 132 A HA 0.000 4.326 4.320 0.011 0.000 0.244 132 A CA 0.000 51.959 52.037 -0.131 0.000 0.836 132 A CB 0.000 18.938 19.000 -0.104 0.000 0.831 132 A HN 0.000 nan 8.150 nan 0.000 0.486