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 3ihz_1_A DATA FIRST_RESID 4 DATA SEQUENCE ETLEQVHLTE DGGVVKTILR KGEGGEENAP KKGNEVTVHY VGKLESSGKV DATA SEQUENCE FDSSRERNVP FKFHLGQGEV IKGWDICVAS MTKNEKCSVR LDSKYGYGEE DATA SEQUENCE GCGESIPGNS VLIFEIELIS FRE 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.603 176.600 0.005 0.000 1.382 4 E CA 0.000 56.403 56.400 0.004 0.000 0.976 4 E CB 0.000 29.702 29.700 0.004 0.000 0.812 5 T N 2.300 116.857 114.554 0.005 0.000 2.765 5 T HA 0.199 4.551 4.350 0.004 0.000 0.284 5 T C 0.190 174.895 174.700 0.008 0.000 0.946 5 T CA 0.148 62.251 62.100 0.006 0.000 1.185 5 T CB 0.020 68.892 68.868 0.006 0.000 0.887 5 T HN 0.058 nan 8.240 nan 0.000 0.532 6 L N 4.733 125.961 121.223 0.009 0.000 2.264 6 L HA 0.452 4.794 4.340 0.004 0.000 0.289 6 L C -0.196 176.683 176.870 0.015 0.000 1.044 6 L CA -0.034 54.814 54.840 0.013 0.000 0.807 6 L CB 0.808 42.876 42.059 0.015 0.000 1.192 6 L HN 0.538 nan 8.230 nan 0.000 0.425 7 E N 4.727 124.937 120.200 0.016 0.000 2.186 7 E HA 0.318 4.670 4.350 0.004 0.000 0.255 7 E C -1.249 175.368 176.600 0.028 0.000 0.881 7 E CA -0.339 56.073 56.400 0.020 0.000 0.752 7 E CB 1.256 30.965 29.700 0.013 0.000 1.176 7 E HN 0.585 nan 8.360 nan 0.000 0.421 8 Q N 2.252 122.083 119.800 0.052 0.000 2.394 8 Q HA 0.310 4.652 4.340 0.004 0.000 0.259 8 Q C -0.726 175.357 176.000 0.138 0.000 1.021 8 Q CA -0.597 55.250 55.803 0.074 0.000 0.805 8 Q CB 1.932 30.733 28.738 0.105 0.000 1.226 8 Q HN 0.265 nan 8.270 nan 0.000 0.476 9 V N 3.057 123.016 119.914 0.075 0.000 2.385 9 V HA 0.124 4.246 4.120 0.004 0.000 0.269 9 V C -0.373 175.774 176.094 0.088 0.000 1.043 9 V CA -0.676 61.677 62.300 0.089 0.000 0.906 9 V CB 0.391 32.227 31.823 0.021 0.000 0.995 9 V HN 0.660 nan 8.190 nan 0.000 0.467 10 H N 5.202 124.253 119.070 -0.031 0.000 2.782 10 H HA 0.367 4.925 4.556 0.002 0.000 0.285 10 H C 0.614 175.914 175.328 -0.047 0.000 1.093 10 H CA -0.402 55.623 56.048 -0.037 0.000 1.410 10 H CB 0.882 30.630 29.762 -0.023 0.000 1.439 10 H HN 0.530 nan 8.280 nan 0.000 0.469 11 L N 2.057 123.264 121.223 -0.027 0.000 2.585 11 L HA 0.123 4.465 4.340 0.004 0.000 0.226 11 L C 0.492 177.328 176.870 -0.055 0.000 1.113 11 L CA 0.272 55.083 54.840 -0.049 0.000 0.876 11 L CB 0.184 42.184 42.059 -0.097 0.000 1.072 11 L HN 0.594 nan 8.230 nan 0.000 0.468 12 T N -5.765 108.758 114.554 -0.052 0.000 2.896 12 T HA 0.236 4.588 4.350 0.004 0.000 0.297 12 T C 0.383 175.109 174.700 0.043 0.000 1.108 12 T CA -0.647 61.441 62.100 -0.020 0.000 1.004 12 T CB 2.443 71.265 68.868 -0.077 0.000 1.159 12 T HN -0.130 nan 8.240 nan 0.000 0.499 13 E N 0.550 120.786 120.200 0.061 0.000 2.347 13 E HA -0.080 4.273 4.350 0.004 0.000 0.196 13 E C 1.088 177.739 176.600 0.084 0.000 1.008 13 E CA 1.485 57.926 56.400 0.068 0.000 0.852 13 E CB -0.230 29.503 29.700 0.054 0.000 0.783 13 E HN 0.776 nan 8.360 nan 0.000 0.505 14 D N -1.805 118.656 120.400 0.101 0.000 2.340 14 D HA 0.149 4.792 4.640 0.004 0.000 0.217 14 D C 1.268 177.633 176.300 0.109 0.000 1.081 14 D CA 0.547 54.613 54.000 0.111 0.000 0.842 14 D CB -0.036 40.851 40.800 0.144 0.000 0.934 14 D HN 0.183 nan 8.370 nan 0.000 0.511 15 G N -0.333 108.524 108.800 0.094 0.000 2.162 15 G HA2 -0.257 3.706 3.960 0.004 0.000 0.260 15 G HA3 -0.257 3.706 3.960 0.004 0.000 0.260 15 G C 1.127 176.019 174.900 -0.013 0.000 0.976 15 G CA 0.220 45.358 45.100 0.063 0.000 0.655 15 G HN 0.688 nan 8.290 nan 0.000 0.533 16 G N -1.127 107.685 108.800 0.020 0.000 2.880 16 G HA2 0.409 4.371 3.960 0.004 0.000 0.209 16 G HA3 0.409 4.371 3.960 0.004 0.000 0.209 16 G C 0.335 175.126 174.900 -0.182 0.000 1.157 16 G CA 0.996 46.137 45.100 0.068 0.000 0.779 16 G HN 1.105 nan 8.290 nan 0.000 0.539 17 V N 1.229 120.948 119.914 -0.326 0.000 2.398 17 V HA 0.400 4.522 4.120 0.004 0.000 0.282 17 V C -0.937 174.997 176.094 -0.267 0.000 1.014 17 V CA -0.670 61.428 62.300 -0.336 0.000 0.838 17 V CB 1.905 33.437 31.823 -0.486 0.000 1.018 17 V HN -0.088 nan 8.190 nan 0.000 0.432 18 V N 4.744 124.517 119.914 -0.236 0.000 2.407 18 V HA 0.445 4.567 4.120 0.004 0.000 0.291 18 V C -0.016 175.983 176.094 -0.158 0.000 1.018 18 V CA -0.847 61.279 62.300 -0.291 0.000 0.842 18 V CB 1.900 33.480 31.823 -0.406 0.000 0.996 18 V HN 0.801 nan 8.190 nan 0.000 0.426 19 K N 3.221 123.549 120.400 -0.121 0.000 2.264 19 K HA 0.452 4.774 4.320 0.004 0.000 0.277 19 K C -0.303 176.271 176.600 -0.044 0.000 1.067 19 K CA -0.245 55.996 56.287 -0.077 0.000 0.900 19 K CB 0.877 33.331 32.500 -0.076 0.000 1.124 19 K HN 0.689 nan 8.250 nan 0.000 0.469 20 T N 5.373 119.908 114.554 -0.031 0.000 2.771 20 T HA 0.303 4.655 4.350 0.004 0.000 0.291 20 T C 0.306 175.000 174.700 -0.009 0.000 0.954 20 T CA -0.389 61.704 62.100 -0.011 0.000 1.045 20 T CB 0.379 69.244 68.868 -0.005 0.000 0.917 20 T HN 0.468 nan 8.240 nan 0.000 0.484 21 I N 4.345 124.913 120.570 -0.003 0.000 2.352 21 I HA 0.181 4.354 4.170 0.004 0.000 0.290 21 I C 1.010 177.128 176.117 0.002 0.000 1.036 21 I CA -0.184 61.114 61.300 -0.003 0.000 1.336 21 I CB 1.019 39.018 38.000 -0.002 0.000 1.407 21 I HN 0.607 nan 8.210 nan 0.000 0.497 22 L N 5.563 126.787 121.223 0.003 0.000 2.316 22 L HA 0.270 4.612 4.340 0.004 0.000 0.207 22 L C 1.057 177.932 176.870 0.007 0.000 1.070 22 L CA 0.328 55.171 54.840 0.006 0.000 0.820 22 L CB 0.023 42.087 42.059 0.007 0.000 0.992 22 L HN 0.518 nan 8.230 nan 0.000 0.466 23 R N 0.927 121.433 120.500 0.009 0.000 2.538 23 R HA 0.264 4.607 4.340 0.004 0.000 0.292 23 R C -0.917 175.390 176.300 0.011 0.000 1.008 23 R CA -0.679 55.428 56.100 0.011 0.000 0.896 23 R CB 1.569 31.878 30.300 0.015 0.000 1.187 23 R HN -0.178 nan 8.270 nan 0.000 0.440 24 K N 1.777 122.184 120.400 0.011 0.000 2.382 24 K HA 0.131 4.454 4.320 0.004 0.000 0.275 24 K C 0.542 177.151 176.600 0.016 0.000 1.009 24 K CA 0.060 56.353 56.287 0.011 0.000 0.970 24 K CB 0.961 33.467 32.500 0.009 0.000 0.934 24 K HN 0.815 nan 8.250 nan 0.000 0.479 25 G N 1.741 110.552 108.800 0.018 0.000 2.684 25 G HA2 0.016 3.978 3.960 0.004 0.000 0.255 25 G HA3 0.016 3.978 3.960 0.004 0.000 0.255 25 G C -0.371 174.546 174.900 0.029 0.000 1.219 25 G CA -0.481 44.636 45.100 0.028 0.000 0.901 25 G HN 0.565 nan 8.290 nan 0.000 0.548 26 E N -0.561 119.661 120.200 0.037 0.000 2.415 26 E HA 0.302 4.655 4.350 0.004 0.000 0.262 26 E C 1.060 177.679 176.600 0.032 0.000 1.038 26 E CA 0.181 56.600 56.400 0.031 0.000 0.921 26 E CB 0.559 30.280 29.700 0.034 0.000 0.950 26 E HN 0.516 nan 8.360 nan 0.000 0.438 27 G N 0.686 109.500 108.800 0.024 0.000 2.651 27 G HA2 0.439 4.401 3.960 0.004 0.000 0.260 27 G HA3 0.439 4.401 3.960 0.004 0.000 0.260 27 G C 0.164 175.080 174.900 0.027 0.000 1.216 27 G CA -0.012 45.101 45.100 0.022 0.000 0.913 27 G HN 0.743 nan 8.290 nan 0.000 0.535 28 G N -0.503 108.312 108.800 0.025 0.000 3.409 28 G HA2 0.141 4.103 3.960 0.004 0.000 0.686 28 G HA3 0.141 4.103 3.960 0.004 0.000 0.686 28 G C 0.445 175.369 174.900 0.040 0.000 1.017 28 G CA 0.589 45.706 45.100 0.029 0.000 0.854 28 G HN 1.249 nan 8.290 nan 0.000 0.508 29 E N 1.362 121.582 120.200 0.032 0.000 2.267 29 E HA -0.207 4.146 4.350 0.004 0.000 0.197 29 E C 1.986 178.624 176.600 0.063 0.000 0.998 29 E CA 1.785 58.205 56.400 0.033 0.000 0.830 29 E CB -0.010 29.702 29.700 0.020 0.000 0.751 29 E HN 0.819 nan 8.360 nan 0.000 0.491 30 E N 1.401 121.645 120.200 0.074 0.000 2.401 30 E HA -0.222 4.131 4.350 0.004 0.000 0.199 30 E C 0.384 177.115 176.600 0.218 0.000 1.023 30 E CA 1.134 57.603 56.400 0.114 0.000 0.859 30 E CB -0.527 29.213 29.700 0.067 0.000 0.780 30 E HN 0.525 nan 8.360 nan 0.000 0.523 31 N N 0.515 119.332 118.700 0.194 0.000 2.276 31 N HA 0.214 4.957 4.740 0.004 0.000 0.212 31 N C -0.565 175.128 175.510 0.305 0.000 1.127 31 N CA 0.160 53.389 53.050 0.298 0.000 0.834 31 N CB 0.960 39.541 38.487 0.157 0.000 1.014 31 N HN 0.193 nan 8.380 nan 0.000 0.491 32 A N 1.679 124.576 122.820 0.128 0.000 2.287 32 A HA 0.488 4.810 4.320 0.004 0.000 0.317 32 A C -2.353 174.887 177.584 -0.575 0.000 1.220 32 A CA -1.549 50.373 52.037 -0.192 0.000 0.835 32 A CB 0.768 19.706 19.000 -0.104 0.000 1.180 32 A HN -0.025 nan 8.150 nan 0.000 0.500 33 P HA 0.284 nan 4.420 nan 0.000 0.274 33 P C -0.786 176.248 177.300 -0.444 0.000 1.237 33 P CA -0.061 62.356 63.100 -1.137 0.000 0.793 33 P CB 0.820 31.902 31.700 -1.029 0.000 0.977 34 K N 0.624 120.860 120.400 -0.272 0.000 2.221 34 K HA 0.305 4.627 4.320 0.004 0.000 0.243 34 K C 0.101 176.639 176.600 -0.103 0.000 0.968 34 K CA -1.088 55.117 56.287 -0.136 0.000 0.846 34 K CB 1.768 34.227 32.500 -0.067 0.000 1.141 34 K HN 0.356 nan 8.250 nan 0.000 0.434 35 K N 0.306 120.667 120.400 -0.065 0.000 2.550 35 K HA -0.119 4.203 4.320 0.004 0.000 0.280 35 K C 0.732 177.316 176.600 -0.026 0.000 0.987 35 K CA 1.638 57.905 56.287 -0.034 0.000 1.048 35 K CB -0.109 32.383 32.500 -0.014 0.000 0.879 35 K HN 0.788 nan 8.250 nan 0.000 0.491 36 G N 2.761 111.554 108.800 -0.012 0.000 2.268 36 G HA2 -0.301 3.661 3.960 0.004 0.000 0.240 36 G HA3 -0.301 3.661 3.960 0.004 0.000 0.240 36 G C -0.128 174.780 174.900 0.013 0.000 1.010 36 G CA 0.194 45.286 45.100 -0.014 0.000 0.618 36 G HN 0.777 nan 8.290 nan 0.000 0.516 37 N N 1.423 120.126 118.700 0.005 0.000 2.492 37 N HA 0.325 5.068 4.740 0.004 0.000 0.260 37 N C -0.031 175.505 175.510 0.042 0.000 1.215 37 N CA 0.034 53.109 53.050 0.042 0.000 0.923 37 N CB 0.629 39.129 38.487 0.022 0.000 1.092 37 N HN 0.474 nan 8.380 nan 0.000 0.448 38 E N 2.116 122.372 120.200 0.094 0.000 2.290 38 E HA 0.135 4.488 4.350 0.004 0.000 0.277 38 E C -0.631 175.914 176.600 -0.092 0.000 1.035 38 E CA -0.678 55.690 56.400 -0.053 0.000 0.873 38 E CB 0.697 30.368 29.700 -0.048 0.000 1.029 38 E HN 0.325 nan 8.360 nan 0.000 0.419 39 V N 1.593 121.342 119.914 -0.276 0.000 2.732 39 V HA 0.635 4.757 4.120 0.004 0.000 0.310 39 V C -0.231 175.781 176.094 -0.137 0.000 1.053 39 V CA -0.632 61.562 62.300 -0.176 0.000 0.957 39 V CB 1.916 33.553 31.823 -0.310 0.000 1.018 39 V HN 0.577 nan 8.190 nan 0.000 0.452 40 T N 3.628 118.178 114.554 -0.008 0.000 2.812 40 T HA 0.724 5.076 4.350 0.004 0.000 0.282 40 T C -0.353 174.402 174.700 0.092 0.000 0.990 40 T CA -0.256 61.854 62.100 0.016 0.000 0.960 40 T CB 1.268 70.128 68.868 -0.012 0.000 0.948 40 T HN 1.451 nan 8.240 nan 0.000 0.438 41 V N 1.122 121.143 119.914 0.178 0.000 3.130 41 V HA 0.714 4.836 4.120 0.004 0.000 0.310 41 V C -1.330 174.889 176.094 0.209 0.000 1.158 41 V CA -1.024 61.424 62.300 0.247 0.000 1.029 41 V CB 2.006 34.073 31.823 0.406 0.000 1.057 41 V HN 0.943 nan 8.190 nan 0.000 0.436 42 H N 1.235 120.476 119.070 0.285 0.000 2.573 42 H HA 0.831 5.389 4.556 0.003 0.000 0.351 42 H C -1.244 174.287 175.328 0.339 0.000 1.163 42 H CA -0.050 56.152 56.048 0.257 0.000 1.205 42 H CB 2.058 31.893 29.762 0.121 0.000 1.605 42 H HN 0.917 nan 8.280 nan 0.000 0.525 43 Y N -0.675 119.863 120.300 0.397 0.000 2.571 43 Y HA 0.638 5.190 4.550 0.002 0.000 0.341 43 Y C -2.145 173.902 175.900 0.245 0.000 1.076 43 Y CA -1.146 57.154 58.100 0.335 0.000 1.029 43 Y CB 0.746 39.528 38.460 0.536 0.000 1.308 43 Y HN 0.319 nan 8.280 nan 0.000 0.461 44 V N 2.403 122.519 119.914 0.337 0.000 2.525 44 V HA 0.779 4.902 4.120 0.004 0.000 0.299 44 V C 0.051 176.200 176.094 0.092 0.000 1.034 44 V CA -0.396 61.966 62.300 0.103 0.000 0.863 44 V CB 1.542 33.354 31.823 -0.017 0.000 0.999 44 V HN 1.166 nan 8.190 nan 0.000 0.423 45 G N 4.023 112.701 108.800 -0.204 0.000 2.372 45 G HA2 0.764 4.726 3.960 0.004 0.000 0.323 45 G HA3 0.764 4.726 3.960 0.004 0.000 0.323 45 G C -0.775 173.280 174.900 -1.409 0.000 1.152 45 G CA -0.586 43.897 45.100 -1.030 0.000 0.906 45 G HN 0.778 nan 8.290 nan 0.000 0.460 46 K N 1.104 120.998 120.400 -0.842 0.000 2.509 46 K HA 0.655 4.978 4.320 0.004 0.000 0.266 46 K C -0.904 175.741 176.600 0.074 0.000 0.987 46 K CA -0.999 55.076 56.287 -0.353 0.000 0.868 46 K CB 1.701 34.078 32.500 -0.205 0.000 1.421 46 K HN 0.282 nan 8.250 nan 0.000 0.444 47 L N 1.981 123.317 121.223 0.190 0.000 2.331 47 L HA 0.246 4.589 4.340 0.004 0.000 0.278 47 L C 1.520 178.429 176.870 0.064 0.000 1.106 47 L CA -0.324 54.604 54.840 0.146 0.000 0.824 47 L CB 1.196 43.325 42.059 0.116 0.000 1.142 47 L HN 0.951 nan 8.230 nan 0.000 0.443 48 E N 1.597 121.830 120.200 0.054 0.000 2.110 48 E HA -0.220 4.132 4.350 0.004 0.000 0.193 48 E C 1.922 178.540 176.600 0.029 0.000 0.988 48 E CA 1.620 58.040 56.400 0.034 0.000 0.804 48 E CB 0.277 29.999 29.700 0.037 0.000 0.745 48 E HN 0.845 nan 8.360 nan 0.000 0.458 49 S N 0.226 115.945 115.700 0.032 0.000 2.356 49 S HA -0.170 4.302 4.470 0.004 0.000 0.223 49 S C 2.200 176.813 174.600 0.020 0.000 1.032 49 S CA 1.621 59.835 58.200 0.024 0.000 1.005 49 S CB -0.418 62.795 63.200 0.022 0.000 0.867 49 S HN 0.329 nan 8.310 nan 0.000 0.449 50 S N -0.227 115.488 115.700 0.024 0.000 2.517 50 S HA 0.478 4.950 4.470 0.004 0.000 0.214 50 S C 1.720 176.330 174.600 0.017 0.000 0.991 50 S CA 0.571 58.783 58.200 0.020 0.000 0.906 50 S CB -0.364 62.850 63.200 0.023 0.000 0.789 50 S HN 1.538 nan 8.310 nan 0.000 0.513 51 G N 1.666 110.477 108.800 0.018 0.000 2.196 51 G HA2 -0.267 3.695 3.960 0.004 0.000 0.268 51 G HA3 -0.267 3.695 3.960 0.004 0.000 0.268 51 G C 0.006 174.906 174.900 0.000 0.000 0.975 51 G CA 0.446 45.549 45.100 0.006 0.000 0.648 51 G HN 0.526 nan 8.290 nan 0.000 0.538 52 K N 0.593 121.005 120.400 0.020 0.000 2.276 52 K HA 0.440 4.763 4.320 0.004 0.000 0.283 52 K C 0.693 177.296 176.600 0.005 0.000 1.044 52 K CA -0.530 55.768 56.287 0.018 0.000 0.944 52 K CB 2.048 34.572 32.500 0.041 0.000 1.012 52 K HN 0.055 nan 8.250 nan 0.000 0.472 53 V N 5.120 125.002 119.914 -0.054 0.000 2.655 53 V HA -0.049 4.074 4.120 0.004 0.000 0.300 53 V C 0.933 176.981 176.094 -0.076 0.000 1.044 53 V CA 0.381 62.584 62.300 -0.160 0.000 1.095 53 V CB -0.116 31.617 31.823 -0.149 0.000 0.952 53 V HN 0.735 nan 8.190 nan 0.000 0.485 54 F N 0.713 120.642 119.950 -0.035 0.000 2.724 54 F HA 0.601 5.132 4.527 0.007 0.000 0.306 54 F C 0.251 176.056 175.800 0.008 0.000 1.100 54 F CA -0.545 57.441 58.000 -0.023 0.000 1.255 54 F CB 0.427 39.402 39.000 -0.042 0.000 1.072 54 F HN 0.474 nan 8.300 nan 0.000 0.589 55 D N -0.132 120.160 120.400 -0.181 0.000 2.745 55 D HA 0.357 4.999 4.640 0.004 0.000 0.221 55 D C -1.684 174.538 176.300 -0.130 0.000 1.237 55 D CA -0.208 53.787 54.000 -0.008 0.000 0.781 55 D CB 2.113 43.089 40.800 0.292 0.000 1.575 55 D HN -0.008 nan 8.370 nan 0.000 0.482 56 S N 1.167 116.769 115.700 -0.164 0.000 2.668 56 S HA 0.408 4.880 4.470 0.004 0.000 0.277 56 S C 0.905 175.317 174.600 -0.314 0.000 1.170 56 S CA 0.164 58.202 58.200 -0.270 0.000 0.994 56 S CB 0.977 64.078 63.200 -0.164 0.000 1.051 56 S HN 0.472 nan 8.310 nan 0.000 0.484 57 S N 5.047 120.424 115.700 -0.538 0.000 2.423 57 S HA -0.071 4.402 4.470 0.004 0.000 0.231 57 S C 1.654 176.260 174.600 0.010 0.000 1.014 57 S CA 0.367 58.439 58.200 -0.213 0.000 0.965 57 S CB -0.330 62.795 63.200 -0.125 0.000 0.785 57 S HN 0.798 nan 8.310 nan 0.000 0.495 58 R N 1.060 121.471 120.500 -0.148 0.000 2.066 58 R HA 0.006 4.349 4.340 0.004 0.000 0.232 58 R C 2.465 178.681 176.300 -0.141 0.000 1.131 58 R CA 1.490 57.416 56.100 -0.291 0.000 0.955 58 R CB -0.451 29.667 30.300 -0.304 0.000 0.851 58 R HN 0.474 nan 8.270 nan 0.000 0.432 59 E N 1.628 121.763 120.200 -0.108 0.000 2.153 59 E HA -0.191 4.161 4.350 0.004 0.000 0.194 59 E C 1.695 178.274 176.600 -0.035 0.000 0.988 59 E CA 1.473 57.832 56.400 -0.068 0.000 0.811 59 E CB 0.054 29.716 29.700 -0.064 0.000 0.746 59 E HN 0.391 nan 8.360 nan 0.000 0.466 60 R N -0.396 120.093 120.500 -0.020 0.000 2.334 60 R HA 0.193 4.535 4.340 0.004 0.000 0.216 60 R C 0.449 176.773 176.300 0.040 0.000 0.905 60 R CA 0.569 56.677 56.100 0.012 0.000 1.064 60 R CB -0.536 29.778 30.300 0.022 0.000 1.046 60 R HN 0.081 nan 8.270 nan 0.000 0.508 61 N N 0.138 118.868 118.700 0.050 0.000 2.740 61 N HA -0.143 4.600 4.740 0.004 0.000 0.248 61 N C -1.383 174.222 175.510 0.157 0.000 1.062 61 N CA 0.360 53.471 53.050 0.101 0.000 0.704 61 N CB -0.223 38.296 38.487 0.053 0.000 0.968 61 N HN 0.145 nan 8.380 nan 0.000 0.547 62 V N 1.409 121.440 119.914 0.195 0.000 2.398 62 V HA 0.370 4.492 4.120 0.004 0.000 0.282 62 V C -2.026 174.149 176.094 0.135 0.000 1.014 62 V CA -1.060 61.328 62.300 0.147 0.000 0.838 62 V CB 1.581 33.475 31.823 0.118 0.000 1.018 62 V HN 0.062 nan 8.190 nan 0.000 0.432 63 P HA 0.087 nan 4.420 nan 0.000 0.268 63 P C -0.807 176.542 177.300 0.082 0.000 1.208 63 P CA 0.034 62.975 63.100 -0.264 0.000 0.777 63 P CB 0.402 31.933 31.700 -0.282 0.000 0.875 64 F N 2.843 122.829 119.950 0.060 0.000 2.420 64 F HA 0.423 4.952 4.527 0.002 0.000 0.342 64 F C -0.000 175.926 175.800 0.210 0.000 1.113 64 F CA -0.517 57.604 58.000 0.202 0.000 1.059 64 F CB 1.057 40.299 39.000 0.403 0.000 1.128 64 F HN 0.091 nan 8.300 nan 0.000 0.475 65 K N 7.102 127.145 120.400 -0.595 0.000 2.316 65 K HA 0.651 4.973 4.320 0.004 0.000 0.251 65 K C -1.510 174.734 176.600 -0.593 0.000 0.934 65 K CA -0.731 55.288 56.287 -0.448 0.000 0.802 65 K CB 2.493 34.826 32.500 -0.278 0.000 1.171 65 K HN 0.632 nan 8.250 nan 0.000 0.426 66 F N -2.070 117.552 119.950 -0.546 0.000 2.713 66 F HA 0.384 4.912 4.527 0.002 0.000 0.311 66 F C -1.159 174.455 175.800 -0.309 0.000 1.141 66 F CA -1.296 56.436 58.000 -0.448 0.000 0.939 66 F CB 0.874 39.705 39.000 -0.281 0.000 1.325 66 F HN 0.429 nan 8.300 nan 0.000 0.453 67 H N 2.190 121.241 119.070 -0.032 0.000 2.668 67 H HA 0.433 4.992 4.556 0.004 0.000 0.303 67 H C -0.367 174.914 175.328 -0.078 0.000 1.074 67 H CA -0.648 55.335 56.048 -0.108 0.000 1.406 67 H CB 1.336 31.093 29.762 -0.008 0.000 1.442 67 H HN 0.668 nan 8.280 nan 0.000 0.482 68 L N 2.957 124.096 121.223 -0.141 0.000 2.453 68 L HA 0.216 4.558 4.340 0.004 0.000 0.272 68 L C 1.151 178.077 176.870 0.093 0.000 1.182 68 L CA 1.156 55.951 54.840 -0.075 0.000 0.858 68 L CB -0.014 41.934 42.059 -0.186 0.000 1.120 68 L HN 0.972 nan 8.230 nan 0.000 0.474 69 G N 3.387 112.297 108.800 0.184 0.000 2.160 69 G HA2 -0.287 3.675 3.960 0.004 0.000 0.251 69 G HA3 -0.287 3.675 3.960 0.004 0.000 0.251 69 G C 0.522 175.487 174.900 0.107 0.000 1.008 69 G CA 0.633 45.806 45.100 0.122 0.000 0.724 69 G HN 0.712 nan 8.290 nan 0.000 0.514 70 Q N -1.028 118.860 119.800 0.147 0.000 2.139 70 Q HA 0.437 4.780 4.340 0.004 0.000 0.219 70 Q C 1.629 177.691 176.000 0.104 0.000 0.805 70 Q CA 0.187 56.056 55.803 0.111 0.000 1.024 70 Q CB 1.001 29.807 28.738 0.112 0.000 1.163 70 Q HN 1.455 nan 8.270 nan 0.000 0.485 71 G N 1.556 110.421 108.800 0.108 0.000 2.160 71 G HA2 -0.309 3.654 3.960 0.004 0.000 0.251 71 G HA3 -0.309 3.654 3.960 0.004 0.000 0.251 71 G C 0.457 175.391 174.900 0.057 0.000 1.008 71 G CA 0.463 45.602 45.100 0.065 0.000 0.724 71 G HN 0.455 nan 8.290 nan 0.000 0.514 72 E N -0.900 119.365 120.200 0.108 0.000 2.481 72 E HA 0.259 4.611 4.350 0.004 0.000 0.195 72 E C 1.208 177.785 176.600 -0.040 0.000 1.047 72 E CA 0.958 57.411 56.400 0.088 0.000 0.867 72 E CB 0.324 30.148 29.700 0.207 0.000 0.858 72 E HN 0.945 nan 8.360 nan 0.000 0.513 73 V N -1.810 118.029 119.914 -0.124 0.000 3.181 73 V HA 0.391 4.513 4.120 0.004 0.000 0.308 73 V C 0.062 176.013 176.094 -0.238 0.000 1.214 73 V CA -1.627 60.478 62.300 -0.326 0.000 1.053 73 V CB 1.365 32.789 31.823 -0.665 0.000 1.069 73 V HN 0.092 nan 8.190 nan 0.000 0.441 74 I N -1.082 119.282 120.570 -0.344 0.000 2.932 74 I HA 0.244 4.416 4.170 0.004 0.000 0.295 74 I C 1.587 177.659 176.117 -0.075 0.000 1.227 74 I CA -0.081 61.064 61.300 -0.259 0.000 1.429 74 I CB 0.197 37.952 38.000 -0.408 0.000 1.339 74 I HN 0.855 nan 8.210 nan 0.000 0.589 75 K N 4.865 125.262 120.400 -0.005 0.000 2.103 75 K HA -0.092 4.231 4.320 0.004 0.000 0.207 75 K C 1.904 178.614 176.600 0.182 0.000 1.048 75 K CA 1.997 58.352 56.287 0.113 0.000 0.930 75 K CB -0.842 31.752 32.500 0.156 0.000 0.716 75 K HN 0.940 nan 8.250 nan 0.000 0.444 76 G N -0.666 108.264 108.800 0.217 0.000 2.450 76 G HA2 -0.247 3.715 3.960 0.004 0.000 0.220 76 G HA3 -0.247 3.715 3.960 0.004 0.000 0.220 76 G C 1.134 176.076 174.900 0.070 0.000 1.130 76 G CA 0.877 46.045 45.100 0.114 0.000 0.760 76 G HN 0.377 nan 8.290 nan 0.000 0.557 77 W N 0.895 122.096 121.300 -0.164 0.000 2.381 77 W HA 0.103 4.769 4.660 0.010 0.000 0.301 77 W C 2.280 178.773 176.519 -0.043 0.000 1.205 77 W CA 1.054 58.280 57.345 -0.199 0.000 1.285 77 W CB -0.150 29.068 29.460 -0.403 0.000 1.133 77 W HN 0.109 nan 8.180 nan 0.000 0.521 78 D N -0.093 120.443 120.400 0.226 0.000 2.123 78 D HA -0.177 4.465 4.640 0.004 0.000 0.196 78 D C 2.154 178.525 176.300 0.117 0.000 0.992 78 D CA 1.562 55.698 54.000 0.227 0.000 0.833 78 D CB -0.510 40.398 40.800 0.180 0.000 0.954 78 D HN 0.118 nan 8.370 nan 0.000 0.455 79 I N 0.063 120.668 120.570 0.057 0.000 2.179 79 I HA -0.280 3.893 4.170 0.004 0.000 0.242 79 I C 2.787 178.874 176.117 -0.049 0.000 1.088 79 I CA 0.653 61.946 61.300 -0.012 0.000 1.357 79 I CB -0.256 37.702 38.000 -0.071 0.000 1.051 79 I HN 0.137 nan 8.210 nan 0.000 0.409 80 C N 0.538 119.788 119.300 -0.083 0.000 2.436 80 C HA -0.114 4.349 4.460 0.004 0.000 0.277 80 C C 2.881 177.808 174.990 -0.105 0.000 1.241 80 C CA 0.959 59.898 59.018 -0.132 0.000 1.721 80 C CB -0.625 26.976 27.740 -0.232 0.000 2.043 80 C HN 0.366 nan 8.230 nan 0.000 0.472 81 V N 1.576 121.451 119.914 -0.064 0.000 2.626 81 V HA -0.081 4.042 4.120 0.004 0.000 0.252 81 V C 2.815 178.878 176.094 -0.053 0.000 1.067 81 V CA 1.829 64.109 62.300 -0.034 0.000 1.081 81 V CB -1.246 30.648 31.823 0.118 0.000 0.686 81 V HN 0.682 nan 8.190 nan 0.000 0.468 82 A N 0.733 123.534 122.820 -0.032 0.000 2.019 82 A HA -0.179 4.143 4.320 0.004 0.000 0.219 82 A C 2.395 179.932 177.584 -0.078 0.000 1.164 82 A CA 1.964 53.964 52.037 -0.061 0.000 0.644 82 A CB -0.501 18.481 19.000 -0.030 0.000 0.805 82 A HN 0.691 nan 8.150 nan 0.000 0.449 83 S N -1.525 114.133 115.700 -0.069 0.000 2.593 83 S HA 0.343 4.816 4.470 0.004 0.000 0.217 83 S C 0.657 175.218 174.600 -0.065 0.000 0.966 83 S CA -0.243 57.919 58.200 -0.063 0.000 0.914 83 S CB -0.370 62.796 63.200 -0.056 0.000 0.776 83 S HN 0.453 nan 8.310 nan 0.000 0.523 84 M N 2.093 121.645 119.600 -0.080 0.000 2.471 84 M HA 0.441 4.923 4.480 0.004 0.000 0.309 84 M C 0.136 176.395 176.300 -0.067 0.000 1.186 84 M CA -0.496 54.766 55.300 -0.065 0.000 1.008 84 M CB 1.965 34.528 32.600 -0.062 0.000 1.551 84 M HN 0.299 nan 8.290 nan 0.000 0.477 85 T N -2.060 112.481 114.554 -0.022 0.000 2.930 85 T HA 0.417 4.770 4.350 0.004 0.000 0.290 85 T C -0.482 174.266 174.700 0.080 0.000 1.052 85 T CA -1.203 60.907 62.100 0.016 0.000 1.017 85 T CB 1.556 70.441 68.868 0.028 0.000 1.137 85 T HN 0.653 nan 8.240 nan 0.000 0.511 86 K N 1.133 121.644 120.400 0.185 0.000 2.543 86 K HA -0.128 4.195 4.320 0.004 0.000 0.279 86 K C 0.524 177.182 176.600 0.097 0.000 1.001 86 K CA 0.954 57.354 56.287 0.188 0.000 1.088 86 K CB -0.248 32.370 32.500 0.197 0.000 0.863 86 K HN 0.871 nan 8.250 nan 0.000 0.488 87 N N 1.212 119.961 118.700 0.083 0.000 2.936 87 N HA -0.231 4.511 4.740 0.004 0.000 0.236 87 N C -0.796 174.743 175.510 0.048 0.000 0.930 87 N CA 1.520 54.606 53.050 0.059 0.000 0.966 87 N CB -0.762 37.752 38.487 0.045 0.000 1.090 87 N HN 0.794 nan 8.380 nan 0.000 0.592 88 E N 1.202 121.428 120.200 0.044 0.000 2.414 88 E HA 0.027 4.380 4.350 0.004 0.000 0.263 88 E C -0.252 176.364 176.600 0.026 0.000 1.000 88 E CA 0.213 56.629 56.400 0.026 0.000 0.914 88 E CB 0.472 30.179 29.700 0.012 0.000 0.948 88 E HN 0.198 nan 8.360 nan 0.000 0.444 89 K N 4.615 125.026 120.400 0.020 0.000 2.376 89 K HA 0.370 4.692 4.320 0.004 0.000 0.257 89 K C -1.171 175.432 176.600 0.006 0.000 0.939 89 K CA -0.776 55.523 56.287 0.020 0.000 0.809 89 K CB 0.778 33.295 32.500 0.028 0.000 1.121 89 K HN 0.718 nan 8.250 nan 0.000 0.425 90 C N 0.250 119.548 119.300 -0.004 0.000 3.044 90 C HA 0.763 5.225 4.460 0.004 0.000 0.315 90 C C -0.486 174.501 174.990 -0.005 0.000 1.320 90 C CA -0.887 58.122 59.018 -0.015 0.000 1.582 90 C CB 1.350 29.066 27.740 -0.040 0.000 2.039 90 C HN 0.705 nan 8.230 nan 0.000 0.466 91 S N 0.584 116.281 115.700 -0.005 0.000 2.640 91 S HA 0.613 5.085 4.470 0.004 0.000 0.320 91 S C -1.057 173.543 174.600 -0.001 0.000 1.097 91 S CA -0.348 57.858 58.200 0.010 0.000 1.092 91 S CB 0.917 64.123 63.200 0.010 0.000 0.988 91 S HN 1.457 nan 8.310 nan 0.000 0.470 92 V N 6.326 126.248 119.914 0.013 0.000 2.435 92 V HA 0.620 4.742 4.120 0.004 0.000 0.290 92 V C -0.111 176.013 176.094 0.052 0.000 1.030 92 V CA -0.934 61.362 62.300 -0.006 0.000 0.881 92 V CB 1.495 33.278 31.823 -0.067 0.000 0.983 92 V HN 0.910 nan 8.190 nan 0.000 0.445 93 R N 6.532 127.037 120.500 0.009 0.000 2.207 93 R HA 0.552 4.895 4.340 0.004 0.000 0.334 93 R C -1.479 174.843 176.300 0.036 0.000 1.013 93 R CA -0.540 55.579 56.100 0.032 0.000 0.858 93 R CB 0.755 31.051 30.300 -0.007 0.000 1.094 93 R HN 0.755 nan 8.270 nan 0.000 0.457 94 L N 3.991 125.285 121.223 0.117 0.000 2.305 94 L HA 0.300 4.642 4.340 0.004 0.000 0.284 94 L C -0.050 176.921 176.870 0.167 0.000 1.013 94 L CA -0.993 53.935 54.840 0.145 0.000 0.819 94 L CB 1.653 43.860 42.059 0.247 0.000 1.227 94 L HN 0.649 nan 8.230 nan 0.000 0.417 95 D N 1.117 121.628 120.400 0.185 0.000 2.419 95 D HA -0.062 4.580 4.640 0.004 0.000 0.236 95 D C 1.358 177.760 176.300 0.172 0.000 1.165 95 D CA 0.477 54.584 54.000 0.178 0.000 0.882 95 D CB 1.157 42.085 40.800 0.213 0.000 1.201 95 D HN 0.602 nan 8.370 nan 0.000 0.443 96 S N 2.562 118.322 115.700 0.101 0.000 2.419 96 S HA -0.299 4.173 4.470 0.004 0.000 0.235 96 S C 1.655 176.258 174.600 0.006 0.000 1.019 96 S CA 1.382 59.622 58.200 0.066 0.000 0.982 96 S CB -0.493 62.736 63.200 0.047 0.000 0.789 96 S HN 0.711 nan 8.310 nan 0.000 0.490 97 K N 0.110 120.484 120.400 -0.044 0.000 2.362 97 K HA -0.072 4.250 4.320 0.004 0.000 0.200 97 K C 0.919 177.300 176.600 -0.364 0.000 1.046 97 K CA 1.077 57.239 56.287 -0.208 0.000 0.952 97 K CB -0.473 31.861 32.500 -0.276 0.000 0.753 97 K HN 0.537 nan 8.250 nan 0.000 0.466 98 Y N 0.641 120.929 120.300 -0.021 0.000 2.457 98 Y HA 0.262 4.815 4.550 0.006 0.000 0.263 98 Y C 1.619 177.473 175.900 -0.077 0.000 1.164 98 Y CA -0.195 57.886 58.100 -0.032 0.000 1.274 98 Y CB 1.121 39.583 38.460 0.004 0.000 1.097 98 Y HN 0.257 nan 8.280 nan 0.000 0.523 99 G N -1.423 107.363 108.800 -0.023 0.000 3.054 99 G HA2 0.052 4.014 3.960 0.004 0.000 0.201 99 G HA3 0.052 4.014 3.960 0.004 0.000 0.201 99 G C -0.320 174.292 174.900 -0.479 0.000 1.694 99 G CA -0.184 44.787 45.100 -0.215 0.000 0.742 99 G HN 0.116 nan 8.290 nan 0.000 0.790 100 Y N 1.685 121.986 120.300 0.000 0.000 2.507 100 Y HA 0.410 4.962 4.550 0.003 0.000 0.254 100 Y C 1.826 177.703 175.900 -0.038 0.000 1.171 100 Y CA -0.171 57.906 58.100 -0.038 0.000 1.238 100 Y CB 0.265 38.684 38.460 -0.068 0.000 1.148 100 Y HN 0.810 nan 8.280 nan 0.000 0.525 101 G N 1.146 109.969 108.800 0.039 0.000 2.574 101 G HA2 -0.388 3.575 3.960 0.004 0.000 0.282 101 G HA3 -0.388 3.575 3.960 0.004 0.000 0.282 101 G C 0.940 175.856 174.900 0.027 0.000 1.257 101 G CA 0.620 45.726 45.100 0.011 0.000 0.956 101 G HN 0.446 nan 8.290 nan 0.000 0.560 102 E N 0.583 120.788 120.200 0.009 0.000 2.268 102 E HA 0.008 4.361 4.350 0.004 0.000 0.195 102 E C 2.322 178.927 176.600 0.008 0.000 0.995 102 E CA 1.355 57.759 56.400 0.006 0.000 0.836 102 E CB -0.034 29.664 29.700 -0.002 0.000 0.763 102 E HN 0.587 nan 8.360 nan 0.000 0.491 103 E N 0.245 120.455 120.200 0.018 0.000 2.107 103 E HA 0.028 4.380 4.350 0.004 0.000 0.191 103 E C 1.084 177.683 176.600 -0.001 0.000 0.982 103 E CA 0.705 57.112 56.400 0.011 0.000 0.809 103 E CB -0.210 29.503 29.700 0.022 0.000 0.756 103 E HN 0.285 nan 8.360 nan 0.000 0.459 104 G N -0.082 108.734 108.800 0.027 0.000 2.641 104 G HA2 -0.322 3.641 3.960 0.004 0.000 0.254 104 G HA3 -0.322 3.641 3.960 0.004 0.000 0.254 104 G C -0.329 174.476 174.900 -0.158 0.000 1.315 104 G CA -0.230 44.850 45.100 -0.034 0.000 0.907 104 G HN 0.563 nan 8.290 nan 0.000 0.572 105 C N 0.749 119.847 119.300 -0.337 0.000 2.727 105 C HA 0.817 5.279 4.460 0.004 0.000 0.369 105 C C 0.987 175.775 174.990 -0.337 0.000 1.067 105 C CA 1.499 60.247 59.018 -0.450 0.000 1.273 105 C CB 0.076 27.210 27.740 -1.010 0.000 1.778 105 C HN 2.992 nan 8.230 nan 0.000 0.467 106 G N 6.321 114.995 108.800 -0.210 0.000 2.697 106 G HA2 -0.177 3.786 3.960 0.004 0.000 0.240 106 G HA3 -0.177 3.786 3.960 0.004 0.000 0.240 106 G C 0.641 175.464 174.900 -0.128 0.000 1.346 106 G CA 0.602 45.612 45.100 -0.150 0.000 0.887 106 G HN 1.221 nan 8.290 nan 0.000 0.569 107 E N -0.444 119.700 120.200 -0.094 0.000 2.204 107 E HA -0.026 4.327 4.350 0.004 0.000 0.194 107 E C 2.336 178.889 176.600 -0.079 0.000 0.989 107 E CA 1.899 58.256 56.400 -0.071 0.000 0.824 107 E CB -0.647 29.026 29.700 -0.045 0.000 0.756 107 E HN 0.410 nan 8.360 nan 0.000 0.477 108 S N 0.334 115.972 115.700 -0.104 0.000 2.478 108 S HA 0.212 4.684 4.470 0.004 0.000 0.222 108 S C 1.028 175.523 174.600 -0.175 0.000 1.008 108 S CA 0.051 58.194 58.200 -0.095 0.000 0.928 108 S CB 0.139 63.313 63.200 -0.043 0.000 0.781 108 S HN 0.198 nan 8.310 nan 0.000 0.518 109 I N 2.773 123.185 120.570 -0.264 0.000 2.464 109 I HA 0.321 4.494 4.170 0.004 0.000 0.277 109 I C -2.843 173.165 176.117 -0.182 0.000 1.040 109 I CA -2.462 58.654 61.300 -0.308 0.000 1.153 109 I CB 1.713 39.392 38.000 -0.536 0.000 1.274 109 I HN -0.128 nan 8.210 nan 0.000 0.469 110 P HA 0.060 nan 4.420 nan 0.000 0.270 110 P C 0.477 177.751 177.300 -0.043 0.000 1.223 110 P CA -0.125 62.937 63.100 -0.064 0.000 0.785 110 P CB 0.543 32.220 31.700 -0.037 0.000 0.923 111 G N 1.411 110.195 108.800 -0.027 0.000 2.474 111 G HA2 -0.070 3.892 3.960 0.004 0.000 0.233 111 G HA3 -0.070 3.892 3.960 0.004 0.000 0.233 111 G C 0.283 175.186 174.900 0.005 0.000 1.278 111 G CA -0.184 44.913 45.100 -0.005 0.000 0.861 111 G HN 0.720 nan 8.290 nan 0.000 0.567 112 N N -0.675 118.036 118.700 0.018 0.000 2.754 112 N HA -0.175 4.567 4.740 0.004 0.000 0.248 112 N C -0.028 175.499 175.510 0.028 0.000 1.093 112 N CA 1.232 54.295 53.050 0.021 0.000 0.699 112 N CB -1.135 37.360 38.487 0.013 0.000 1.016 112 N HN 0.448 nan 8.380 nan 0.000 0.552 113 S N 0.347 116.069 115.700 0.037 0.000 2.475 113 S HA 0.410 4.883 4.470 0.004 0.000 0.281 113 S C 0.795 175.439 174.600 0.072 0.000 1.198 113 S CA -0.656 57.569 58.200 0.043 0.000 1.063 113 S CB 2.294 65.507 63.200 0.022 0.000 0.972 113 S HN 0.111 nan 8.310 nan 0.000 0.486 114 V N 5.272 125.228 119.914 0.070 0.000 2.572 114 V HA 0.211 4.333 4.120 0.004 0.000 0.291 114 V C 0.086 176.244 176.094 0.107 0.000 1.039 114 V CA -0.087 62.267 62.300 0.090 0.000 1.055 114 V CB 0.155 32.020 31.823 0.069 0.000 0.969 114 V HN 0.664 nan 8.190 nan 0.000 0.482 115 L N 6.052 127.365 121.223 0.151 0.000 2.334 115 L HA 0.634 4.976 4.340 0.004 0.000 0.276 115 L C -0.512 176.428 176.870 0.116 0.000 1.014 115 L CA -0.512 54.425 54.840 0.161 0.000 0.815 115 L CB 1.856 44.096 42.059 0.303 0.000 1.268 115 L HN 0.452 nan 8.230 nan 0.000 0.428 116 I N 2.319 122.882 120.570 -0.011 0.000 2.389 116 I HA 0.365 4.538 4.170 0.004 0.000 0.288 116 I C -1.032 175.006 176.117 -0.133 0.000 0.999 116 I CA -0.172 61.123 61.300 -0.009 0.000 1.129 116 I CB 1.406 39.397 38.000 -0.014 0.000 1.288 116 I HN 0.327 nan 8.210 nan 0.000 0.444 117 F N 4.278 124.274 119.950 0.077 0.000 2.467 117 F HA 0.332 4.860 4.527 0.001 0.000 0.336 117 F C 0.532 176.337 175.800 0.008 0.000 1.123 117 F CA -0.648 57.400 58.000 0.081 0.000 0.964 117 F CB 1.585 40.652 39.000 0.111 0.000 1.136 117 F HN 0.412 nan 8.300 nan 0.000 0.447 118 E N 4.933 125.254 120.200 0.201 0.000 2.223 118 E HA 0.422 4.775 4.350 0.004 0.000 0.282 118 E C -1.006 175.696 176.600 0.169 0.000 1.046 118 E CA -0.102 56.375 56.400 0.128 0.000 0.857 118 E CB 0.631 30.378 29.700 0.080 0.000 1.055 118 E HN 0.535 nan 8.360 nan 0.000 0.409 119 I N 3.826 124.433 120.570 0.062 0.000 2.498 119 I HA 0.272 4.444 4.170 0.004 0.000 0.290 119 I C -0.388 175.752 176.117 0.040 0.000 1.032 119 I CA -0.694 60.618 61.300 0.020 0.000 1.073 119 I CB 2.049 39.887 38.000 -0.270 0.000 1.251 119 I HN 0.514 nan 8.210 nan 0.000 0.426 120 E N 5.977 126.244 120.200 0.112 0.000 2.191 120 E HA 0.334 4.687 4.350 0.004 0.000 0.263 120 E C -1.543 175.126 176.600 0.115 0.000 0.881 120 E CA -0.933 55.530 56.400 0.104 0.000 0.757 120 E CB 1.924 31.705 29.700 0.134 0.000 1.147 120 E HN 0.450 nan 8.360 nan 0.000 0.414 121 L N 6.757 128.028 121.223 0.080 0.000 2.342 121 L HA 0.278 4.620 4.340 0.004 0.000 0.285 121 L C 0.075 177.011 176.870 0.109 0.000 1.095 121 L CA 0.511 55.407 54.840 0.094 0.000 0.843 121 L CB 0.276 42.375 42.059 0.067 0.000 1.201 121 L HN 0.806 nan 8.230 nan 0.000 0.445 122 I N 2.277 122.913 120.570 0.109 0.000 2.400 122 I HA 0.034 4.206 4.170 0.004 0.000 0.248 122 I C 0.703 176.858 176.117 0.065 0.000 1.109 122 I CA 0.931 62.282 61.300 0.085 0.000 1.425 122 I CB -0.102 37.940 38.000 0.070 0.000 1.094 122 I HN 0.810 nan 8.210 nan 0.000 0.425 123 S N -0.289 115.459 115.700 0.079 0.000 2.615 123 S HA 0.596 5.068 4.470 0.004 0.000 0.268 123 S C -0.985 173.689 174.600 0.124 0.000 1.146 123 S CA -0.986 57.224 58.200 0.017 0.000 0.818 123 S CB 1.602 64.762 63.200 -0.066 0.000 1.111 123 S HN 0.160 nan 8.310 nan 0.000 0.465 124 F N -1.351 118.571 119.950 -0.047 0.000 2.711 124 F HA 0.949 5.477 4.527 0.001 0.000 0.313 124 F C -0.722 175.049 175.800 -0.049 0.000 1.141 124 F CA -0.925 57.035 58.000 -0.066 0.000 0.941 124 F CB 1.258 40.212 39.000 -0.077 0.000 1.349 124 F HN 1.031 nan 8.300 nan 0.000 0.464 125 R N 0.365 120.956 120.500 0.150 0.000 2.747 125 R HA 0.455 4.798 4.340 0.004 0.000 0.272 125 R C -1.361 175.014 176.300 0.126 0.000 1.032 125 R CA -0.615 55.529 56.100 0.072 0.000 0.896 125 R CB 1.161 31.450 30.300 -0.018 0.000 1.253 125 R HN 0.911 nan 8.270 nan 0.000 0.461 126 E N 0.000 120.249 120.200 0.081 0.000 2.725 126 E HA 0.000 4.353 4.350 0.004 0.000 0.291 126 E CA 0.000 56.441 56.400 0.069 0.000 0.976 126 E CB 0.000 29.726 29.700 0.043 0.000 0.812 126 E HN 0.000 nan 8.360 nan 0.000 0.440