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 2hgj_1_C DATA FIRST_RESID 1 DATA SEQUENCE PKHGKRYRAL LEKVDPNKIY TIDEAAHLVK ELATAKFDET VEVHAKLGID DATA SEQUENCE PRRSDQNVRG TVSLPHGLGK QVRVLAIAKG EKIKEAEEAG ADYVGGEEII DATA SEQUENCE QKILDGWMDF DAVVATPDVM GAVGSKLGRI LGPRGLLPNP KAGTVGFNIG DATA SEQUENCE EIIREIKAGR IEFRNDKTGA IHAPVGKASF PPEKLADNIR AFIRALEAHK DATA SEQUENCE PEGAKGTFLR SVYVTTTMGP SVRINPHS 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.198 177.300 -0.170 0.000 1.155 1 P CA 0.000 63.022 63.100 -0.130 0.000 0.800 1 P CB 0.000 31.668 31.700 -0.053 0.000 0.726 2 K N 0.541 120.746 120.400 -0.325 0.000 2.635 2 K HA 0.408 4.728 4.320 0.000 0.000 0.266 2 K C -0.333 176.057 176.600 -0.350 0.000 1.033 2 K CA -0.652 55.497 56.287 -0.230 0.000 0.919 2 K CB 1.704 34.130 32.500 -0.123 0.000 1.289 2 K HN 0.111 nan 8.250 nan 0.000 0.463 3 H N 0.290 119.364 119.070 0.007 0.000 3.209 3 H HA 0.492 5.048 4.556 0.000 0.000 0.225 3 H C 0.403 175.743 175.328 0.020 0.000 1.599 3 H CA -0.792 55.266 56.048 0.016 0.000 1.691 3 H CB 1.236 31.013 29.762 0.025 0.000 1.473 3 H HN 0.712 nan 8.280 nan 0.000 0.981 4 G N 0.636 109.552 108.800 0.194 0.000 4.160 4 G HA2 0.448 4.408 3.960 0.000 0.000 0.341 4 G HA3 0.448 4.408 3.960 0.000 0.000 0.341 4 G C -0.885 174.079 174.900 0.107 0.000 1.510 4 G CA -0.461 44.706 45.100 0.112 0.000 1.011 4 G HN 0.243 nan 8.290 nan 0.000 0.491 5 K N 1.180 121.651 120.400 0.117 0.000 2.745 5 K HA 0.127 4.447 4.320 0.000 0.000 0.293 5 K C 0.897 177.582 176.600 0.143 0.000 1.271 5 K CA -0.803 55.576 56.287 0.154 0.000 1.060 5 K CB 1.172 33.820 32.500 0.247 0.000 1.394 5 K HN 0.316 nan 8.250 nan 0.000 0.537 6 R N 1.002 121.560 120.500 0.096 0.000 2.228 6 R HA -0.307 4.033 4.340 0.000 0.000 0.259 6 R C 1.535 177.870 176.300 0.058 0.000 1.183 6 R CA 2.180 58.315 56.100 0.058 0.000 1.002 6 R CB -1.299 29.033 30.300 0.052 0.000 0.879 6 R HN 0.702 nan 8.270 nan 0.000 0.467 7 Y N 1.641 121.947 120.300 0.010 0.000 2.491 7 Y HA -0.255 4.295 4.550 0.000 0.000 0.280 7 Y C 1.924 177.829 175.900 0.009 0.000 1.177 7 Y CA 1.578 59.681 58.100 0.006 0.000 1.366 7 Y CB -0.567 37.895 38.460 0.005 0.000 0.966 7 Y HN 0.168 nan 8.280 nan 0.000 0.573 8 R N 1.359 121.668 120.500 -0.318 0.000 2.228 8 R HA -0.278 4.062 4.340 0.000 0.000 0.259 8 R C 2.128 178.207 176.300 -0.369 0.000 1.183 8 R CA 1.581 57.453 56.100 -0.379 0.000 1.002 8 R CB -1.169 29.046 30.300 -0.141 0.000 0.879 8 R HN 0.585 nan 8.270 nan 0.000 0.467 9 A N 0.335 123.006 122.820 -0.248 0.000 1.829 9 A HA -0.179 4.141 4.320 0.000 0.000 0.216 9 A C 2.049 179.508 177.584 -0.209 0.000 1.207 9 A CA 1.590 53.531 52.037 -0.161 0.000 0.622 9 A CB -1.130 17.824 19.000 -0.075 0.000 0.846 9 A HN 0.366 nan 8.150 nan 0.000 0.447 10 L N -0.801 120.309 121.223 -0.188 0.000 2.089 10 L HA -0.196 4.144 4.340 0.000 0.000 0.213 10 L C 2.262 178.996 176.870 -0.227 0.000 1.079 10 L CA 2.174 56.972 54.840 -0.070 0.000 0.758 10 L CB -0.738 41.486 42.059 0.274 0.000 0.891 10 L HN 0.403 nan 8.230 nan 0.000 0.433 11 L N -0.155 120.538 121.223 -0.883 0.000 1.971 11 L HA -0.263 4.077 4.340 0.000 0.000 0.215 11 L C 2.525 179.265 176.870 -0.217 0.000 1.072 11 L CA 2.053 56.480 54.840 -0.687 0.000 0.758 11 L CB -1.041 40.479 42.059 -0.899 0.000 0.889 11 L HN 0.430 nan 8.230 nan 0.000 0.433 12 E N -0.507 119.573 120.200 -0.199 0.000 2.077 12 E HA -0.260 4.090 4.350 0.000 0.000 0.193 12 E C 2.148 178.712 176.600 -0.060 0.000 0.989 12 E CA 1.281 57.624 56.400 -0.094 0.000 0.800 12 E CB -0.166 29.482 29.700 -0.086 0.000 0.746 12 E HN 0.544 nan 8.360 nan 0.000 0.452 13 K N 0.588 120.946 120.400 -0.070 0.000 2.077 13 K HA -0.147 4.173 4.320 0.000 0.000 0.213 13 K C 1.014 177.604 176.600 -0.016 0.000 1.051 13 K CA 1.013 57.277 56.287 -0.038 0.000 0.929 13 K CB -0.170 32.315 32.500 -0.026 0.000 0.715 13 K HN -0.038 nan 8.250 nan 0.000 0.451 14 V N 1.581 121.502 119.914 0.011 0.000 2.686 14 V HA 0.059 4.179 4.120 0.000 0.000 0.295 14 V C -0.484 175.648 176.094 0.064 0.000 1.057 14 V CA -0.107 62.223 62.300 0.050 0.000 1.012 14 V CB 1.499 33.385 31.823 0.106 0.000 1.006 14 V HN 0.157 nan 8.190 nan 0.000 0.477 15 D N 2.823 123.288 120.400 0.109 0.000 2.735 15 D HA 0.257 4.897 4.640 0.000 0.000 0.291 15 D C -2.618 173.779 176.300 0.162 0.000 1.205 15 D CA -0.812 53.255 54.000 0.112 0.000 0.777 15 D CB 0.941 41.793 40.800 0.087 0.000 1.234 15 D HN 0.372 nan 8.370 nan 0.000 0.520 16 P HA 0.041 nan 4.420 nan 0.000 0.252 16 P C -0.341 176.964 177.300 0.008 0.000 1.183 16 P CA 0.263 63.418 63.100 0.092 0.000 0.973 16 P CB 0.547 32.299 31.700 0.085 0.000 0.990 17 N N 1.411 120.082 118.700 -0.049 0.000 1.952 17 N HA 0.044 4.784 4.740 0.000 0.000 0.231 17 N C 0.151 175.562 175.510 -0.166 0.000 1.378 17 N CA 0.065 53.074 53.050 -0.068 0.000 0.828 17 N CB 0.994 39.474 38.487 -0.012 0.000 1.097 17 N HN 0.368 nan 8.380 nan 0.000 0.476 18 K N 0.976 121.172 120.400 -0.340 0.000 2.371 18 K HA 0.411 4.731 4.320 0.000 0.000 0.251 18 K C -0.001 175.830 176.600 -1.281 0.000 0.934 18 K CA -0.488 55.426 56.287 -0.621 0.000 0.798 18 K CB 1.664 33.909 32.500 -0.426 0.000 1.204 18 K HN -0.301 nan 8.250 nan 0.000 0.427 19 I N 3.826 123.906 120.570 -0.818 0.000 3.728 19 I HA -0.021 4.149 4.170 0.000 0.000 0.307 19 I C 0.233 176.093 176.117 -0.427 0.000 1.276 19 I CA 0.156 61.082 61.300 -0.624 0.000 1.285 19 I CB -1.721 36.076 38.000 -0.339 0.000 1.038 19 I HN 0.726 nan 8.210 nan 0.000 0.445 20 Y N 0.326 120.594 120.300 -0.054 0.000 1.388 20 Y HA -0.365 4.185 4.550 0.000 0.000 0.107 20 Y C 0.998 176.873 175.900 -0.042 0.000 0.606 20 Y CA 0.631 58.709 58.100 -0.036 0.000 0.451 20 Y CB -2.000 36.447 38.460 -0.020 0.000 0.553 20 Y HN 0.271 nan 8.280 nan 0.000 0.828 21 T N -3.493 111.183 114.554 0.203 0.000 2.923 21 T HA 0.619 4.969 4.350 0.000 0.000 0.311 21 T C 0.456 175.194 174.700 0.063 0.000 1.183 21 T CA -0.375 61.779 62.100 0.090 0.000 1.020 21 T CB 1.748 70.654 68.868 0.064 0.000 1.165 21 T HN 0.704 nan 8.240 nan 0.000 0.482 22 I N 0.817 121.411 120.570 0.039 0.000 2.504 22 I HA -0.411 3.759 4.170 0.000 0.000 0.230 22 I C 1.981 178.107 176.117 0.014 0.000 0.933 22 I CA 2.274 63.590 61.300 0.026 0.000 1.236 22 I CB -0.511 37.507 38.000 0.030 0.000 0.947 22 I HN 0.723 nan 8.210 nan 0.000 0.390 23 D N 0.240 120.642 120.400 0.003 0.000 2.077 23 D HA -0.129 4.511 4.640 0.000 0.000 0.196 23 D C 2.108 178.384 176.300 -0.040 0.000 0.986 23 D CA 1.418 55.398 54.000 -0.034 0.000 0.829 23 D CB -0.450 40.318 40.800 -0.053 0.000 0.983 23 D HN 0.490 nan 8.370 nan 0.000 0.453 24 E N 1.252 121.443 120.200 -0.014 0.000 2.114 24 E HA -0.246 4.104 4.350 0.000 0.000 0.199 24 E C 1.978 178.576 176.600 -0.003 0.000 1.008 24 E CA 1.325 57.728 56.400 0.005 0.000 0.810 24 E CB -0.212 29.485 29.700 -0.004 0.000 0.739 24 E HN 0.237 nan 8.360 nan 0.000 0.456 25 A N 1.945 124.753 122.820 -0.020 0.000 1.844 25 A HA -0.206 4.114 4.320 0.000 0.000 0.214 25 A C 2.535 180.125 177.584 0.010 0.000 1.217 25 A CA 2.250 54.273 52.037 -0.024 0.000 0.644 25 A CB -1.436 17.570 19.000 0.009 0.000 0.850 25 A HN 0.322 nan 8.150 nan 0.000 0.456 26 A N -1.193 121.638 122.820 0.018 0.000 1.920 26 A HA -0.395 3.925 4.320 0.000 0.000 0.229 26 A C 2.004 179.639 177.584 0.085 0.000 1.516 26 A CA 2.721 54.780 52.037 0.035 0.000 0.714 26 A CB -1.677 17.330 19.000 0.012 0.000 0.845 26 A HN 0.836 nan 8.150 nan 0.000 0.493 27 H N -1.434 117.617 119.070 -0.031 0.000 2.287 27 H HA -0.169 4.387 4.556 0.000 0.000 0.292 27 H C 2.033 177.332 175.328 -0.048 0.000 1.068 27 H CA 1.557 57.583 56.048 -0.038 0.000 1.192 27 H CB -0.180 29.555 29.762 -0.045 0.000 1.360 27 H HN 0.376 nan 8.280 nan 0.000 0.516 28 L N 0.049 121.302 121.223 0.050 0.000 2.187 28 L HA -0.173 4.167 4.340 0.000 0.000 0.213 28 L C 2.591 179.441 176.870 -0.033 0.000 1.100 28 L CA 0.786 55.597 54.840 -0.049 0.000 0.765 28 L CB -0.493 41.494 42.059 -0.120 0.000 0.904 28 L HN 0.213 nan 8.230 nan 0.000 0.437 29 V N -0.672 119.236 119.914 -0.010 0.000 2.307 29 V HA -0.336 3.784 4.120 0.000 0.000 0.245 29 V C 2.504 178.597 176.094 -0.002 0.000 1.045 29 V CA 1.858 64.156 62.300 -0.004 0.000 1.024 29 V CB -0.117 31.707 31.823 0.003 0.000 0.651 29 V HN 0.464 nan 8.190 nan 0.000 0.449 30 K N 0.100 120.509 120.400 0.014 0.000 1.977 30 K HA -0.254 4.066 4.320 0.000 0.000 0.218 30 K C 1.994 178.588 176.600 -0.010 0.000 1.051 30 K CA 2.424 58.720 56.287 0.014 0.000 0.953 30 K CB -0.472 32.055 32.500 0.045 0.000 0.727 30 K HN 0.605 nan 8.250 nan 0.000 0.445 31 E N 0.867 121.050 120.200 -0.028 0.000 2.169 31 E HA -0.253 4.097 4.350 0.000 0.000 0.202 31 E C 2.062 178.642 176.600 -0.033 0.000 1.016 31 E CA 1.322 57.692 56.400 -0.050 0.000 0.817 31 E CB -0.305 29.340 29.700 -0.092 0.000 0.736 31 E HN 0.220 nan 8.360 nan 0.000 0.462 32 L N 0.040 121.250 121.223 -0.022 0.000 1.961 32 L HA -0.121 4.219 4.340 0.000 0.000 0.210 32 L C 1.052 177.928 176.870 0.009 0.000 1.072 32 L CA 1.069 55.909 54.840 0.000 0.000 0.749 32 L CB -0.118 41.949 42.059 0.014 0.000 0.889 32 L HN 0.060 nan 8.230 nan 0.000 0.432 33 A N -1.159 121.655 122.820 -0.009 0.000 2.646 33 A HA 0.462 4.782 4.320 0.000 0.000 0.312 33 A C -0.142 177.396 177.584 -0.075 0.000 1.245 33 A CA -0.315 51.706 52.037 -0.026 0.000 0.755 33 A CB 0.573 19.559 19.000 -0.023 0.000 1.132 33 A HN 0.137 nan 8.150 nan 0.000 0.458 34 T N 2.183 116.698 114.554 -0.065 0.000 3.221 34 T HA 0.450 4.800 4.350 0.000 0.000 0.246 34 T C 1.105 175.752 174.700 -0.088 0.000 0.952 34 T CA 0.560 62.605 62.100 -0.092 0.000 0.994 34 T CB -0.246 68.593 68.868 -0.048 0.000 1.127 34 T HN 0.911 nan 8.240 nan 0.000 0.549 35 A N 1.528 124.286 122.820 -0.103 0.000 2.206 35 A HA 0.326 4.646 4.320 0.000 0.000 0.286 35 A C 0.857 178.405 177.584 -0.059 0.000 1.334 35 A CA -0.308 51.691 52.037 -0.063 0.000 0.843 35 A CB -0.034 18.933 19.000 -0.055 0.000 1.169 35 A HN 0.396 nan 8.150 nan 0.000 0.511 36 K N -0.052 120.349 120.400 0.003 0.000 2.321 36 K HA 0.101 4.421 4.320 0.000 0.000 0.266 36 K C -0.470 176.232 176.600 0.171 0.000 1.215 36 K CA 1.217 57.551 56.287 0.079 0.000 1.225 36 K CB -1.627 30.935 32.500 0.104 0.000 0.827 36 K HN 1.762 nan 8.250 nan 0.000 0.478 37 F N 1.599 121.553 119.950 0.008 0.000 2.173 37 F HA -0.186 4.341 4.527 0.000 0.000 0.509 37 F C -0.654 175.149 175.800 0.006 0.000 1.273 37 F CA -0.031 57.972 58.000 0.005 0.000 1.634 37 F CB -1.846 37.155 39.000 0.003 0.000 2.601 37 F HN 0.782 nan 8.300 nan 0.000 0.728 38 D N 3.969 124.334 120.400 -0.058 0.000 2.694 38 D HA 0.063 4.703 4.640 0.000 0.000 0.223 38 D C 0.552 176.601 176.300 -0.418 0.000 1.158 38 D CA 1.545 55.446 54.000 -0.164 0.000 0.859 38 D CB 0.703 41.493 40.800 -0.016 0.000 1.210 38 D HN 0.910 nan 8.370 nan 0.000 0.506 39 E N 0.879 120.890 120.200 -0.314 0.000 2.516 39 E HA -0.038 4.312 4.350 0.000 0.000 0.270 39 E C -0.390 176.077 176.600 -0.221 0.000 1.130 39 E CA 0.924 57.140 56.400 -0.308 0.000 1.023 39 E CB 0.327 29.940 29.700 -0.145 0.000 1.004 39 E HN 0.388 nan 8.360 nan 0.000 0.463 40 T N 2.231 116.695 114.554 -0.151 0.000 4.152 40 T HA 0.203 4.553 4.350 0.000 0.000 0.237 40 T C -0.565 174.134 174.700 -0.001 0.000 0.971 40 T CA -0.403 61.696 62.100 -0.001 0.000 1.328 40 T CB -0.120 68.839 68.868 0.152 0.000 0.912 40 T HN 0.310 nan 8.240 nan 0.000 0.587 41 V N 1.859 121.757 119.914 -0.027 0.000 3.531 41 V HA 0.028 4.148 4.120 0.000 0.000 0.289 41 V C 0.600 176.674 176.094 -0.033 0.000 1.253 41 V CA 0.522 62.804 62.300 -0.029 0.000 1.362 41 V CB 0.309 32.117 31.823 -0.024 0.000 1.054 41 V HN 0.532 nan 8.190 nan 0.000 0.514 42 E N -0.548 119.591 120.200 -0.102 0.000 2.423 42 E HA 0.589 4.939 4.350 0.000 0.000 0.280 42 E C -1.602 174.740 176.600 -0.430 0.000 1.030 42 E CA -0.550 55.712 56.400 -0.230 0.000 0.812 42 E CB 2.304 31.865 29.700 -0.232 0.000 1.313 42 E HN 0.337 nan 8.360 nan 0.000 0.456 43 V N 1.875 121.483 119.914 -0.509 0.000 2.715 43 V HA 0.550 4.670 4.120 0.000 0.000 0.310 43 V C -0.745 174.998 176.094 -0.586 0.000 1.054 43 V CA -0.680 61.347 62.300 -0.454 0.000 0.928 43 V CB 1.919 33.541 31.823 -0.335 0.000 1.007 43 V HN 0.543 nan 8.190 nan 0.000 0.437 44 H N 1.703 120.740 119.070 -0.055 0.000 2.996 44 H HA 0.904 5.460 4.556 0.000 0.000 0.368 44 H C -0.211 175.089 175.328 -0.046 0.000 1.185 44 H CA -0.095 55.919 56.048 -0.058 0.000 1.160 44 H CB 2.146 31.865 29.762 -0.072 0.000 1.820 44 H HN 0.967 nan 8.280 nan 0.000 0.547 45 A N 1.552 124.406 122.820 0.058 0.000 2.438 45 A HA 0.630 4.950 4.320 0.000 0.000 0.301 45 A C -1.516 176.069 177.584 0.001 0.000 1.101 45 A CA -0.888 51.193 52.037 0.074 0.000 0.621 45 A CB 1.681 20.711 19.000 0.051 0.000 1.350 45 A HN 0.613 nan 8.150 nan 0.000 0.496 46 K N -0.462 119.941 120.400 0.005 0.000 2.512 46 K HA 0.814 5.134 4.320 0.000 0.000 0.263 46 K C -0.985 175.547 176.600 -0.113 0.000 0.966 46 K CA -0.455 55.803 56.287 -0.050 0.000 0.851 46 K CB 1.272 33.763 32.500 -0.015 0.000 1.395 46 K HN 1.515 nan 8.250 nan 0.000 0.440 47 L N -1.770 119.347 121.223 -0.177 0.000 2.341 47 L HA 0.842 5.182 4.340 0.000 0.000 0.267 47 L C 0.091 176.881 176.870 -0.134 0.000 1.009 47 L CA -1.240 53.406 54.840 -0.322 0.000 0.819 47 L CB 2.163 43.776 42.059 -0.744 0.000 1.323 47 L HN 0.803 nan 8.230 nan 0.000 0.425 48 G N 2.716 111.509 108.800 -0.011 0.000 2.821 48 G HA2 0.435 4.395 3.960 0.000 0.000 0.289 48 G HA3 0.435 4.395 3.960 0.000 0.000 0.289 48 G C 0.063 175.174 174.900 0.352 0.000 0.771 48 G CA -0.254 44.953 45.100 0.179 0.000 1.908 48 G HN 0.724 nan 8.290 nan 0.000 0.539 49 I N -1.623 119.089 120.570 0.236 0.000 4.710 49 I HA 0.756 4.926 4.170 0.000 0.000 0.168 49 I C -0.511 175.684 176.117 0.129 0.000 0.791 49 I CA -1.039 60.413 61.300 0.254 0.000 1.936 49 I CB 1.443 39.591 38.000 0.247 0.000 1.185 49 I HN 0.210 nan 8.210 nan 0.000 0.388 50 D N -0.002 120.458 120.400 0.101 0.000 2.820 50 D HA 0.101 4.741 4.640 0.000 0.000 0.244 50 D C -2.584 173.750 176.300 0.056 0.000 1.106 50 D CA -0.678 53.360 54.000 0.065 0.000 0.741 50 D CB 1.925 42.757 40.800 0.054 0.000 2.042 50 D HN 0.249 nan 8.370 nan 0.000 0.459 51 P HA -0.114 nan 4.420 nan 0.000 0.212 51 P C 1.351 178.671 177.300 0.033 0.000 1.180 51 P CA 0.814 63.936 63.100 0.036 0.000 0.906 51 P CB 0.564 32.280 31.700 0.027 0.000 0.782 52 R N 0.082 120.599 120.500 0.028 0.000 2.407 52 R HA -0.192 4.148 4.340 0.000 0.000 0.206 52 R C 1.022 177.338 176.300 0.026 0.000 1.053 52 R CA 1.614 57.728 56.100 0.024 0.000 0.762 52 R CB -1.338 28.974 30.300 0.021 0.000 0.894 52 R HN 0.192 nan 8.270 nan 0.000 0.388 53 R N 1.504 122.020 120.500 0.027 0.000 2.242 53 R HA 0.098 4.438 4.340 0.000 0.000 0.334 53 R C 0.777 177.098 176.300 0.036 0.000 1.071 53 R CA 0.160 56.276 56.100 0.027 0.000 0.922 53 R CB 0.819 31.132 30.300 0.023 0.000 1.023 53 R HN 0.311 nan 8.270 nan 0.000 0.458 54 S N 1.936 117.658 115.700 0.036 0.000 2.559 54 S HA -0.165 4.305 4.470 0.000 0.000 0.250 54 S C 0.867 175.498 174.600 0.052 0.000 0.977 54 S CA 1.183 59.409 58.200 0.044 0.000 0.958 54 S CB -0.398 62.825 63.200 0.038 0.000 0.751 54 S HN 0.738 nan 8.310 nan 0.000 0.534 55 D N 0.916 121.344 120.400 0.047 0.000 2.390 55 D HA -0.148 4.492 4.640 0.000 0.000 0.235 55 D C 1.010 177.352 176.300 0.071 0.000 1.040 55 D CA 0.589 54.618 54.000 0.048 0.000 0.923 55 D CB -0.077 40.742 40.800 0.032 0.000 0.886 55 D HN 0.516 nan 8.370 nan 0.000 0.532 56 Q N -0.733 119.119 119.800 0.088 0.000 2.126 56 Q HA 0.103 4.443 4.340 0.000 0.000 0.233 56 Q C 0.018 176.090 176.000 0.121 0.000 0.788 56 Q CA -0.386 55.495 55.803 0.129 0.000 0.968 56 Q CB 0.617 29.443 28.738 0.147 0.000 1.163 56 Q HN 0.085 nan 8.270 nan 0.000 0.471 57 N N 2.387 121.142 118.700 0.092 0.000 2.892 57 N HA 0.042 4.782 4.740 0.000 0.000 0.300 57 N C -0.195 175.376 175.510 0.100 0.000 1.211 57 N CA 0.374 53.473 53.050 0.081 0.000 1.158 57 N CB 0.323 38.848 38.487 0.063 0.000 1.455 57 N HN 0.028 nan 8.380 nan 0.000 0.524 58 V N 0.900 120.887 119.914 0.122 0.000 3.441 58 V HA 0.515 4.635 4.120 0.000 0.000 0.300 58 V C 0.664 176.849 176.094 0.152 0.000 1.062 58 V CA -0.636 61.767 62.300 0.171 0.000 1.064 58 V CB 0.884 32.839 31.823 0.220 0.000 1.197 58 V HN 0.631 nan 8.190 nan 0.000 0.451 59 R N -1.108 119.520 120.500 0.214 0.000 3.429 59 R HA 0.524 4.864 4.340 0.000 0.000 0.277 59 R C -0.380 175.991 176.300 0.119 0.000 0.978 59 R CA 0.313 56.508 56.100 0.160 0.000 0.891 59 R CB 0.482 30.844 30.300 0.103 0.000 1.299 59 R HN 1.298 nan 8.270 nan 0.000 0.541 60 G N 0.452 109.184 108.800 -0.114 0.000 2.492 60 G HA2 0.368 4.328 3.960 0.000 0.000 0.065 60 G HA3 0.368 4.328 3.960 0.000 0.000 0.065 60 G C -0.408 174.079 174.900 -0.688 0.000 0.956 60 G CA 0.607 45.564 45.100 -0.238 0.000 1.223 60 G HN 0.954 nan 8.290 nan 0.000 0.511 61 T N -2.741 111.083 114.554 -1.215 0.000 2.685 61 T HA 0.557 4.907 4.350 0.000 0.000 0.255 61 T C -2.054 172.104 174.700 -0.903 0.000 2.138 61 T CA 1.146 62.557 62.100 -1.149 0.000 0.931 61 T CB 0.644 69.224 68.868 -0.481 0.000 2.283 61 T HN 2.287 nan 8.240 nan 0.000 0.378 62 V N 1.804 121.440 119.914 -0.464 0.000 5.496 62 V HA 0.237 4.357 4.120 0.000 0.000 0.235 62 V C 0.940 176.941 176.094 -0.154 0.000 1.026 62 V CA 0.848 63.006 62.300 -0.237 0.000 1.447 62 V CB -0.066 31.644 31.823 -0.189 0.000 0.306 62 V HN 1.048 nan 8.190 nan 0.000 0.440 63 S N 5.234 120.875 115.700 -0.099 0.000 2.441 63 S HA -0.207 4.263 4.470 0.000 0.000 0.249 63 S C 1.008 175.603 174.600 -0.008 0.000 1.097 63 S CA 2.033 60.204 58.200 -0.048 0.000 1.080 63 S CB -0.649 62.533 63.200 -0.030 0.000 0.914 63 S HN 1.423 nan 8.310 nan 0.000 0.464 64 L N 0.762 121.987 121.223 0.004 0.000 3.419 64 L HA -0.140 4.200 4.340 0.000 0.000 0.579 64 L C -2.032 174.872 176.870 0.056 0.000 1.012 64 L CA -0.760 54.112 54.840 0.053 0.000 1.160 64 L CB -1.584 40.541 42.059 0.110 0.000 1.111 64 L HN 0.194 nan 8.230 nan 0.000 0.659 65 P HA -0.164 nan 4.420 nan 0.000 0.277 65 P C -0.044 177.262 177.300 0.011 0.000 1.221 65 P CA 0.766 63.826 63.100 -0.068 0.000 0.802 65 P CB 0.210 31.796 31.700 -0.191 0.000 0.806 66 H N -2.847 116.281 119.070 0.097 0.000 4.985 66 H HA -0.063 4.493 4.556 0.000 0.000 0.501 66 H C 0.962 176.312 175.328 0.036 0.000 1.125 66 H CA 0.686 56.799 56.048 0.108 0.000 1.051 66 H CB -1.588 28.280 29.762 0.177 0.000 2.316 66 H HN 0.862 nan 8.280 nan 0.000 0.436 67 G N 1.167 110.062 108.800 0.159 0.000 3.014 67 G HA2 0.259 4.219 3.960 0.000 0.000 0.239 67 G HA3 0.259 4.219 3.960 0.000 0.000 0.239 67 G C 0.492 175.406 174.900 0.022 0.000 1.249 67 G CA 0.599 45.737 45.100 0.063 0.000 0.867 67 G HN 0.756 nan 8.290 nan 0.000 0.607 68 L N -1.153 120.076 121.223 0.010 0.000 2.963 68 L HA 0.681 5.021 4.340 0.000 0.000 0.273 68 L C 0.623 177.493 176.870 -0.000 0.000 1.078 68 L CA 0.007 54.849 54.840 0.003 0.000 0.970 68 L CB 1.215 43.285 42.059 0.018 0.000 1.564 68 L HN 1.103 nan 8.230 nan 0.000 0.381 69 G N 0.701 109.502 108.800 0.001 0.000 4.616 69 G HA2 0.118 4.078 3.960 0.000 0.000 0.214 69 G HA3 0.118 4.078 3.960 0.000 0.000 0.214 69 G C -0.908 173.993 174.900 0.001 0.000 0.653 69 G CA 0.322 45.421 45.100 -0.002 0.000 0.816 69 G HN 0.703 nan 8.290 nan 0.000 0.601 70 K N -0.692 119.715 120.400 0.012 0.000 2.562 70 K HA 0.766 5.086 4.320 0.000 0.000 0.267 70 K C -0.952 175.673 176.600 0.042 0.000 0.938 70 K CA -0.803 55.497 56.287 0.022 0.000 0.840 70 K CB 2.400 34.905 32.500 0.008 0.000 1.390 70 K HN 0.364 nan 8.250 nan 0.000 0.428 71 Q N 0.260 120.095 119.800 0.058 0.000 2.996 71 Q HA 0.029 4.369 4.340 0.000 0.000 0.330 71 Q C -1.770 174.283 176.000 0.089 0.000 0.821 71 Q CA -0.302 55.546 55.803 0.074 0.000 0.971 71 Q CB 0.157 28.943 28.738 0.080 0.000 1.345 71 Q HN 0.468 nan 8.270 nan 0.000 0.507 72 V N 3.402 123.372 119.914 0.093 0.000 2.529 72 V HA -0.002 4.118 4.120 0.000 0.000 0.249 72 V C 1.171 177.333 176.094 0.114 0.000 1.021 72 V CA 1.092 63.449 62.300 0.095 0.000 1.203 72 V CB -1.577 30.302 31.823 0.093 0.000 1.136 72 V HN 0.501 nan 8.190 nan 0.000 0.474 73 R N 2.725 123.321 120.500 0.159 0.000 3.127 73 R HA 0.382 4.722 4.340 0.000 0.000 0.290 73 R C -0.199 176.246 176.300 0.241 0.000 1.089 73 R CA 0.051 56.296 56.100 0.241 0.000 1.188 73 R CB 0.385 30.975 30.300 0.482 0.000 1.175 73 R HN 0.531 nan 8.270 nan 0.000 0.550 74 V N 0.054 120.170 119.914 0.337 0.000 3.206 74 V HA 0.349 4.469 4.120 0.000 0.000 0.305 74 V C -1.385 174.849 176.094 0.233 0.000 1.257 74 V CA -1.041 61.404 62.300 0.242 0.000 1.057 74 V CB 1.891 33.777 31.823 0.107 0.000 1.075 74 V HN 0.456 nan 8.190 nan 0.000 0.443 75 L N 2.100 123.235 121.223 -0.147 0.000 2.325 75 L HA 0.915 5.255 4.340 0.000 0.000 0.281 75 L C 0.169 176.828 176.870 -0.352 0.000 1.004 75 L CA -0.234 54.282 54.840 -0.540 0.000 0.823 75 L CB 1.083 41.907 42.059 -2.058 0.000 1.236 75 L HN 0.903 nan 8.230 nan 0.000 0.415 76 A N 7.022 129.728 122.820 -0.191 0.000 2.309 76 A HA 0.673 4.993 4.320 0.000 0.000 0.290 76 A C -0.396 177.094 177.584 -0.158 0.000 1.206 76 A CA -0.337 51.624 52.037 -0.126 0.000 0.850 76 A CB -0.316 18.649 19.000 -0.058 0.000 1.118 76 A HN 0.710 nan 8.150 nan 0.000 0.523 77 I N 1.281 121.761 120.570 -0.151 0.000 2.448 77 I HA 0.699 4.869 4.170 0.000 0.000 0.281 77 I C 0.221 176.286 176.117 -0.086 0.000 1.027 77 I CA -0.303 60.919 61.300 -0.130 0.000 1.111 77 I CB 1.157 39.061 38.000 -0.161 0.000 1.236 77 I HN 0.731 nan 8.210 nan 0.000 0.452 78 A N 5.701 128.484 122.820 -0.062 0.000 2.526 78 A HA 0.605 4.925 4.320 0.000 0.000 0.127 78 A C -1.104 176.458 177.584 -0.037 0.000 1.505 78 A CA -0.429 51.573 52.037 -0.058 0.000 2.747 78 A CB 0.912 19.869 19.000 -0.070 0.000 2.990 78 A HN 0.544 nan 8.150 nan 0.000 1.270 79 K N -1.228 119.153 120.400 -0.033 0.000 2.466 79 K HA 0.514 4.835 4.320 0.000 0.000 0.260 79 K C 1.091 177.686 176.600 -0.008 0.000 1.011 79 K CA -0.308 55.968 56.287 -0.018 0.000 0.871 79 K CB 1.622 34.109 32.500 -0.021 0.000 1.404 79 K HN 0.785 nan 8.250 nan 0.000 0.450 80 G N 1.469 110.268 108.800 -0.002 0.000 2.759 80 G HA2 -0.438 3.522 3.960 0.000 0.000 0.224 80 G HA3 -0.438 3.522 3.960 0.000 0.000 0.224 80 G C 1.289 176.191 174.900 0.003 0.000 1.173 80 G CA 2.312 47.414 45.100 0.002 0.000 0.770 80 G HN 0.876 nan 8.290 nan 0.000 0.626 81 E N 0.614 120.817 120.200 0.005 0.000 2.048 81 E HA -0.243 4.107 4.350 0.000 0.000 0.202 81 E C 2.295 178.901 176.600 0.011 0.000 1.021 81 E CA 2.053 58.460 56.400 0.012 0.000 0.825 81 E CB -0.355 29.356 29.700 0.019 0.000 0.756 81 E HN 0.358 nan 8.360 nan 0.000 0.454 82 K N 0.507 120.909 120.400 0.003 0.000 2.057 82 K HA -0.066 4.254 4.320 0.000 0.000 0.207 82 K C 2.395 178.995 176.600 -0.002 0.000 1.049 82 K CA 1.426 57.712 56.287 -0.001 0.000 0.931 82 K CB -0.568 31.920 32.500 -0.020 0.000 0.714 82 K HN 0.347 nan 8.250 nan 0.000 0.440 83 I N 1.445 122.014 120.570 -0.001 0.000 2.074 83 I HA -0.383 3.787 4.170 0.000 0.000 0.238 83 I C 2.559 178.678 176.117 0.003 0.000 1.037 83 I CA 1.565 62.866 61.300 0.003 0.000 1.301 83 I CB -0.358 37.645 38.000 0.007 0.000 1.016 83 I HN 0.168 nan 8.210 nan 0.000 0.400 84 K N 0.732 121.135 120.400 0.004 0.000 1.971 84 K HA -0.273 4.047 4.320 0.000 0.000 0.221 84 K C 1.973 178.576 176.600 0.005 0.000 1.050 84 K CA 2.347 58.637 56.287 0.005 0.000 0.967 84 K CB -0.790 31.714 32.500 0.007 0.000 0.733 84 K HN 0.534 nan 8.250 nan 0.000 0.445 85 E N 0.332 120.538 120.200 0.010 0.000 2.038 85 E HA -0.199 4.151 4.350 0.000 0.000 0.195 85 E C 1.864 178.469 176.600 0.008 0.000 1.000 85 E CA 1.615 58.022 56.400 0.012 0.000 0.803 85 E CB -0.164 29.549 29.700 0.023 0.000 0.750 85 E HN 0.246 nan 8.360 nan 0.000 0.448 86 A N 0.918 123.742 122.820 0.006 0.000 1.898 86 A HA -0.144 4.176 4.320 0.000 0.000 0.214 86 A C 2.112 179.693 177.584 -0.005 0.000 1.183 86 A CA 1.312 53.349 52.037 0.000 0.000 0.622 86 A CB -0.534 18.463 19.000 -0.006 0.000 0.824 86 A HN 0.469 nan 8.150 nan 0.000 0.444 87 E N -0.367 119.829 120.200 -0.005 0.000 2.012 87 E HA -0.291 4.059 4.350 0.000 0.000 0.197 87 E C 2.043 178.637 176.600 -0.011 0.000 1.007 87 E CA 1.725 58.120 56.400 -0.009 0.000 0.816 87 E CB -0.137 29.560 29.700 -0.004 0.000 0.762 87 E HN 0.574 nan 8.360 nan 0.000 0.451 88 E N 0.361 120.557 120.200 -0.006 0.000 2.077 88 E HA -0.166 4.184 4.350 0.000 0.000 0.193 88 E C 1.695 178.292 176.600 -0.005 0.000 0.989 88 E CA 1.474 57.871 56.400 -0.006 0.000 0.800 88 E CB -0.406 29.293 29.700 -0.003 0.000 0.746 88 E HN 0.344 nan 8.360 nan 0.000 0.452 89 A N -0.233 122.585 122.820 -0.002 0.000 1.869 89 A HA -0.021 4.299 4.320 0.000 0.000 0.218 89 A C 1.767 179.349 177.584 -0.003 0.000 1.203 89 A CA 1.963 53.999 52.037 -0.001 0.000 0.638 89 A CB -0.793 18.209 19.000 0.002 0.000 0.831 89 A HN 0.513 nan 8.150 nan 0.000 0.450 90 G N -2.644 106.152 108.800 -0.006 0.000 4.529 90 G HA2 0.544 4.504 3.960 0.000 0.000 0.230 90 G HA3 0.544 4.504 3.960 0.000 0.000 0.230 90 G C -0.442 174.451 174.900 -0.011 0.000 3.287 90 G CA 0.362 45.457 45.100 -0.008 0.000 0.646 90 G HN 1.154 nan 8.290 nan 0.000 0.205 91 A N 0.223 123.031 122.820 -0.020 0.000 2.293 91 A HA 0.663 4.983 4.320 0.000 0.000 0.312 91 A C 0.557 178.101 177.584 -0.068 0.000 1.309 91 A CA -0.225 51.796 52.037 -0.026 0.000 0.839 91 A CB 0.825 19.815 19.000 -0.017 0.000 1.155 91 A HN 0.171 nan 8.150 nan 0.000 0.501 92 D N 0.851 121.180 120.400 -0.119 0.000 2.077 92 D HA -0.092 4.548 4.640 0.000 0.000 0.193 92 D C -0.304 175.742 176.300 -0.424 0.000 0.989 92 D CA 2.124 55.924 54.000 -0.334 0.000 0.831 92 D CB -0.155 40.331 40.800 -0.524 0.000 0.979 92 D HN 0.670 nan 8.370 nan 0.000 0.449 93 Y N -0.011 120.325 120.300 0.060 0.000 2.365 93 Y HA 0.422 4.972 4.550 0.000 0.000 0.340 93 Y C -0.277 175.631 175.900 0.013 0.000 1.016 93 Y CA -0.719 57.429 58.100 0.081 0.000 1.196 93 Y CB 0.931 39.429 38.460 0.063 0.000 1.167 93 Y HN -0.271 nan 8.280 nan 0.000 0.509 94 V N 3.611 123.629 119.914 0.173 0.000 2.409 94 V HA 0.890 5.010 4.120 0.000 0.000 0.290 94 V C 0.203 176.375 176.094 0.129 0.000 1.017 94 V CA -0.293 62.063 62.300 0.093 0.000 0.841 94 V CB 0.984 32.837 31.823 0.049 0.000 1.003 94 V HN 1.003 nan 8.190 nan 0.000 0.426 95 G N 2.558 111.391 108.800 0.056 0.000 2.588 95 G HA2 0.830 4.790 3.960 0.000 0.000 0.281 95 G HA3 0.830 4.790 3.960 0.000 0.000 0.281 95 G C -0.198 174.699 174.900 -0.005 0.000 1.223 95 G CA 0.529 45.671 45.100 0.069 0.000 0.871 95 G HN 1.072 nan 8.290 nan 0.000 0.492 96 G N -1.326 107.479 108.800 0.007 0.000 3.074 96 G HA2 0.309 4.269 3.960 0.000 0.000 0.127 96 G HA3 0.309 4.269 3.960 0.000 0.000 0.127 96 G C 0.397 175.299 174.900 0.003 0.000 1.216 96 G CA 0.734 45.820 45.100 -0.022 0.000 1.390 96 G HN 0.523 nan 8.290 nan 0.000 0.676 97 E N 0.758 120.963 120.200 0.008 0.000 2.204 97 E HA -0.062 4.288 4.350 0.000 0.000 0.195 97 E C 2.048 178.676 176.600 0.047 0.000 0.990 97 E CA 0.947 57.359 56.400 0.020 0.000 0.821 97 E CB 0.115 29.822 29.700 0.011 0.000 0.750 97 E HN 0.368 nan 8.360 nan 0.000 0.477 98 E N 1.172 121.407 120.200 0.058 0.000 2.007 98 E HA -0.150 4.200 4.350 0.000 0.000 0.194 98 E C 2.260 178.955 176.600 0.159 0.000 0.999 98 E CA 0.763 57.219 56.400 0.093 0.000 0.811 98 E CB -0.313 29.441 29.700 0.089 0.000 0.762 98 E HN 0.293 nan 8.360 nan 0.000 0.450 99 I N 1.038 121.723 120.570 0.192 0.000 2.264 99 I HA -0.289 3.881 4.170 0.000 0.000 0.248 99 I C 2.478 178.688 176.117 0.156 0.000 1.111 99 I CA 0.846 62.313 61.300 0.279 0.000 1.382 99 I CB -0.293 37.803 38.000 0.159 0.000 1.060 99 I HN 0.087 nan 8.210 nan 0.000 0.418 100 I N 0.195 120.824 120.570 0.097 0.000 2.091 100 I HA -0.369 3.801 4.170 0.000 0.000 0.239 100 I C 2.725 178.893 176.117 0.085 0.000 1.061 100 I CA 1.417 62.765 61.300 0.081 0.000 1.317 100 I CB -0.551 37.481 38.000 0.052 0.000 1.031 100 I HN 0.302 nan 8.210 nan 0.000 0.401 101 Q N 0.857 120.712 119.800 0.091 0.000 1.967 101 Q HA -0.264 4.076 4.340 0.000 0.000 0.210 101 Q C 2.220 178.294 176.000 0.124 0.000 1.005 101 Q CA 1.588 57.444 55.803 0.090 0.000 0.862 101 Q CB -0.744 28.046 28.738 0.086 0.000 0.939 101 Q HN 0.388 nan 8.270 nan 0.000 0.417 102 K N 0.571 121.092 120.400 0.201 0.000 2.049 102 K HA -0.197 4.123 4.320 0.000 0.000 0.219 102 K C 2.294 179.037 176.600 0.239 0.000 1.056 102 K CA 1.435 57.908 56.287 0.310 0.000 0.946 102 K CB -0.917 31.996 32.500 0.687 0.000 0.723 102 K HN 0.280 nan 8.250 nan 0.000 0.453 103 I N 0.994 121.649 120.570 0.140 0.000 2.069 103 I HA -0.347 3.823 4.170 0.000 0.000 0.237 103 I C 2.342 178.470 176.117 0.017 0.000 1.053 103 I CA 1.065 62.367 61.300 0.004 0.000 1.311 103 I CB -0.420 37.549 38.000 -0.052 0.000 1.030 103 I HN 0.109 nan 8.210 nan 0.000 0.398 104 L N 0.395 121.635 121.223 0.027 0.000 2.123 104 L HA -0.332 4.008 4.340 0.000 0.000 0.217 104 L C 2.253 179.140 176.870 0.028 0.000 1.081 104 L CA 2.090 56.941 54.840 0.020 0.000 0.772 104 L CB -1.472 40.604 42.059 0.029 0.000 0.890 104 L HN 0.433 nan 8.230 nan 0.000 0.437 105 D N -1.447 118.987 120.400 0.057 0.000 2.084 105 D HA -0.062 4.578 4.640 0.000 0.000 0.199 105 D C 1.826 178.160 176.300 0.057 0.000 0.981 105 D CA 1.859 55.896 54.000 0.061 0.000 0.841 105 D CB 0.288 41.140 40.800 0.086 0.000 0.997 105 D HN 0.462 nan 8.370 nan 0.000 0.454 106 G N -1.024 107.827 108.800 0.085 0.000 4.276 106 G HA2 -0.070 3.890 3.960 0.000 0.000 0.178 106 G HA3 -0.070 3.890 3.960 0.000 0.000 0.178 106 G C -0.601 174.366 174.900 0.111 0.000 0.785 106 G CA -0.358 44.785 45.100 0.071 0.000 0.853 106 G HN 0.169 nan 8.290 nan 0.000 0.428 107 W N 1.954 123.254 121.300 0.001 0.000 2.251 107 W HA 0.806 5.466 4.660 0.000 0.000 0.329 107 W C -0.189 176.333 176.519 0.005 0.000 1.234 107 W CA -0.580 56.772 57.345 0.011 0.000 1.228 107 W CB 0.802 30.284 29.460 0.038 0.000 1.135 107 W HN 0.209 nan 8.180 nan 0.000 0.576 108 M N 5.029 124.040 119.600 -0.983 0.000 2.868 108 M HA 0.089 4.569 4.480 0.000 0.000 0.252 108 M C -2.268 173.591 176.300 -0.734 0.000 0.874 108 M CA -0.183 54.482 55.300 -1.057 0.000 0.827 108 M CB 1.169 33.351 32.600 -0.698 0.000 1.697 108 M HN 0.496 nan 8.290 nan 0.000 0.585 109 D N 5.366 125.304 120.400 -0.770 0.000 3.118 109 D HA 0.367 5.007 4.640 0.000 0.000 0.259 109 D C -1.783 173.814 176.300 -1.172 0.000 1.292 109 D CA 0.173 53.686 54.000 -0.812 0.000 0.784 109 D CB 0.524 40.964 40.800 -0.600 0.000 1.413 109 D HN 0.469 nan 8.370 nan 0.000 0.583 110 F N -1.097 118.427 119.950 -0.709 0.000 3.055 110 F HA 0.375 4.902 4.527 0.000 0.000 0.358 110 F C -0.043 175.617 175.800 -0.232 0.000 1.262 110 F CA -0.812 56.907 58.000 -0.468 0.000 1.172 110 F CB 0.923 39.694 39.000 -0.382 0.000 1.503 110 F HN -0.298 nan 8.300 nan 0.000 0.621 111 D N 2.303 122.659 120.400 -0.072 0.000 2.120 111 D HA 0.092 4.732 4.640 0.000 0.000 0.202 111 D C 0.983 177.332 176.300 0.082 0.000 0.972 111 D CA 1.360 55.330 54.000 -0.051 0.000 0.837 111 D CB 0.419 41.202 40.800 -0.028 0.000 0.989 111 D HN 0.641 nan 8.370 nan 0.000 0.469 112 A N 0.866 123.764 122.820 0.129 0.000 2.388 112 A HA 0.433 4.753 4.320 0.000 0.000 0.257 112 A C -0.016 177.667 177.584 0.163 0.000 1.095 112 A CA -0.351 51.762 52.037 0.127 0.000 0.791 112 A CB 0.753 19.811 19.000 0.096 0.000 1.029 112 A HN 0.030 nan 8.150 nan 0.000 0.489 113 V N 0.694 120.667 119.914 0.099 0.000 2.656 113 V HA 0.760 4.880 4.120 0.000 0.000 0.307 113 V C -0.242 175.842 176.094 -0.017 0.000 1.051 113 V CA -0.672 61.647 62.300 0.032 0.000 0.893 113 V CB 1.192 33.059 31.823 0.074 0.000 0.999 113 V HN 1.283 nan 8.190 nan 0.000 0.426 114 V N 0.768 120.639 119.914 -0.071 0.000 2.380 114 V HA 0.937 5.057 4.120 0.000 0.000 0.268 114 V C 0.167 176.212 176.094 -0.081 0.000 1.008 114 V CA -0.233 62.034 62.300 -0.055 0.000 0.823 114 V CB 0.662 32.461 31.823 -0.041 0.000 1.053 114 V HN 1.485 nan 8.190 nan 0.000 0.446 115 A N 3.748 126.527 122.820 -0.069 0.000 2.276 115 A HA 0.868 5.188 4.320 0.000 0.000 0.316 115 A C 0.576 178.114 177.584 -0.077 0.000 1.229 115 A CA -0.093 51.896 52.037 -0.079 0.000 0.851 115 A CB 0.839 19.799 19.000 -0.066 0.000 1.165 115 A HN 1.128 nan 8.150 nan 0.000 0.513 116 T N 0.518 115.013 114.554 -0.099 0.000 2.918 116 T HA 0.484 4.834 4.350 0.000 0.000 0.283 116 T C -2.476 172.115 174.700 -0.182 0.000 1.001 116 T CA -1.878 60.134 62.100 -0.146 0.000 1.041 116 T CB 0.998 69.764 68.868 -0.169 0.000 1.028 116 T HN 0.270 nan 8.240 nan 0.000 0.511 117 P HA 0.108 nan 4.420 nan 0.000 0.285 117 P C 0.000 177.168 177.300 -0.221 0.000 1.521 117 P CA 0.415 63.376 63.100 -0.233 0.000 0.792 117 P CB -0.573 30.964 31.700 -0.271 0.000 1.613 118 D N -2.504 117.782 120.400 -0.190 0.000 2.469 118 D HA 0.023 4.663 4.640 0.000 0.000 0.213 118 D C 0.737 176.987 176.300 -0.085 0.000 1.135 118 D CA -0.235 53.683 54.000 -0.136 0.000 0.834 118 D CB 0.084 40.800 40.800 -0.140 0.000 1.009 118 D HN 0.075 nan 8.370 nan 0.000 0.507 119 V N -3.558 116.308 119.914 -0.080 0.000 4.604 119 V HA 0.257 4.377 4.120 0.000 0.000 0.603 119 V C 1.076 177.138 176.094 -0.053 0.000 1.992 119 V CA -0.521 61.747 62.300 -0.053 0.000 2.587 119 V CB -0.065 31.732 31.823 -0.044 0.000 1.028 119 V HN -0.022 nan 8.190 nan 0.000 0.534 120 M N 2.168 121.728 119.600 -0.067 0.000 2.065 120 M HA 0.017 4.497 4.480 0.000 0.000 0.259 120 M C 2.146 178.425 176.300 -0.035 0.000 1.071 120 M CA 2.768 58.034 55.300 -0.057 0.000 1.109 120 M CB -1.350 31.210 32.600 -0.067 0.000 1.313 120 M HN 0.630 nan 8.290 nan 0.000 0.408 121 G N -0.849 107.932 108.800 -0.032 0.000 2.418 121 G HA2 -0.064 3.896 3.960 0.000 0.000 0.217 121 G HA3 -0.064 3.896 3.960 0.000 0.000 0.217 121 G C 1.609 176.501 174.900 -0.013 0.000 1.158 121 G CA 1.468 46.556 45.100 -0.019 0.000 0.771 121 G HN 0.602 nan 8.290 nan 0.000 0.545 122 A N 0.434 123.244 122.820 -0.016 0.000 1.870 122 A HA -0.131 4.189 4.320 0.000 0.000 0.219 122 A C 2.654 180.237 177.584 -0.002 0.000 1.224 122 A CA 3.008 55.040 52.037 -0.008 0.000 0.650 122 A CB -1.047 17.946 19.000 -0.012 0.000 0.836 122 A HN 0.487 nan 8.150 nan 0.000 0.454 123 V N -0.187 119.723 119.914 -0.007 0.000 2.237 123 V HA -0.128 3.992 4.120 0.000 0.000 0.245 123 V C 2.862 178.964 176.094 0.013 0.000 1.046 123 V CA 1.962 64.264 62.300 0.005 0.000 1.007 123 V CB -2.085 29.730 31.823 -0.013 0.000 0.638 123 V HN 0.637 nan 8.190 nan 0.000 0.445 124 G N -0.058 108.744 108.800 0.004 0.000 2.556 124 G HA2 -0.297 3.663 3.960 0.000 0.000 0.220 124 G HA3 -0.297 3.663 3.960 0.000 0.000 0.220 124 G C 1.756 176.661 174.900 0.007 0.000 1.156 124 G CA 1.731 46.835 45.100 0.006 0.000 0.766 124 G HN 0.550 nan 8.290 nan 0.000 0.583 125 S N 0.005 115.707 115.700 0.004 0.000 2.398 125 S HA 0.076 4.546 4.470 0.000 0.000 0.220 125 S C 2.142 176.746 174.600 0.006 0.000 1.046 125 S CA 0.869 59.071 58.200 0.004 0.000 0.953 125 S CB -0.080 63.121 63.200 0.002 0.000 0.856 125 S HN 0.387 nan 8.310 nan 0.000 0.506 126 K N 1.131 121.537 120.400 0.009 0.000 2.074 126 K HA -0.010 4.310 4.320 0.000 0.000 0.209 126 K C 1.541 178.149 176.600 0.013 0.000 1.048 126 K CA 1.148 57.442 56.287 0.012 0.000 0.926 126 K CB -0.223 32.287 32.500 0.017 0.000 0.713 126 K HN 0.281 nan 8.250 nan 0.000 0.444 127 L N -0.838 120.397 121.223 0.019 0.000 2.590 127 L HA 0.122 4.462 4.340 0.000 0.000 0.227 127 L C 2.222 179.096 176.870 0.007 0.000 1.099 127 L CA -0.017 54.834 54.840 0.019 0.000 0.872 127 L CB -0.115 41.977 42.059 0.055 0.000 1.088 127 L HN 0.270 nan 8.230 nan 0.000 0.479 128 G N 1.930 110.735 108.800 0.008 0.000 2.631 128 G HA2 -0.302 3.658 3.960 0.000 0.000 0.219 128 G HA3 -0.302 3.658 3.960 0.000 0.000 0.219 128 G C 1.249 176.145 174.900 -0.008 0.000 1.214 128 G CA 0.600 45.701 45.100 0.002 0.000 0.785 128 G HN 0.406 nan 8.290 nan 0.000 0.596 129 R N 0.510 121.005 120.500 -0.008 0.000 4.902 129 R HA 0.351 4.691 4.340 0.000 0.000 0.201 129 R C 0.043 176.330 176.300 -0.022 0.000 2.020 129 R CA 0.241 56.333 56.100 -0.014 0.000 1.674 129 R CB -0.270 30.025 30.300 -0.010 0.000 1.349 129 R HN 0.395 nan 8.270 nan 0.000 0.813 130 I N -0.977 119.573 120.570 -0.033 0.000 3.903 130 I HA 0.012 4.182 4.170 0.000 0.000 0.270 130 I C 1.782 177.847 176.117 -0.087 0.000 1.104 130 I CA 0.131 61.399 61.300 -0.054 0.000 1.349 130 I CB -0.117 37.854 38.000 -0.048 0.000 1.793 130 I HN 0.031 nan 8.210 nan 0.000 0.407 131 L N 0.750 121.920 121.223 -0.088 0.000 2.109 131 L HA 0.267 4.607 4.340 0.000 0.000 0.207 131 L C 1.282 178.101 176.870 -0.084 0.000 1.086 131 L CA 0.893 55.657 54.840 -0.125 0.000 0.760 131 L CB -1.011 40.990 42.059 -0.097 0.000 0.910 131 L HN 0.487 nan 8.230 nan 0.000 0.437 132 G N 0.459 109.229 108.800 -0.050 0.000 2.907 132 G HA2 -0.242 3.718 3.960 0.000 0.000 0.242 132 G HA3 -0.242 3.718 3.960 0.000 0.000 0.242 132 G C -1.871 173.009 174.900 -0.033 0.000 1.448 132 G CA -0.193 44.885 45.100 -0.037 0.000 0.911 132 G HN 0.219 nan 8.290 nan 0.000 0.553 133 P HA -0.039 nan 4.420 nan 0.000 0.261 133 P C 1.183 178.471 177.300 -0.019 0.000 1.297 133 P CA 0.563 63.655 63.100 -0.014 0.000 0.757 133 P CB -0.097 31.599 31.700 -0.006 0.000 1.149 134 R N 1.218 121.695 120.500 -0.038 0.000 2.369 134 R HA 0.033 4.373 4.340 0.000 0.000 0.200 134 R C 0.638 176.916 176.300 -0.036 0.000 1.046 134 R CA 0.810 56.882 56.100 -0.046 0.000 1.057 134 R CB -1.017 29.236 30.300 -0.078 0.000 0.888 134 R HN 0.183 nan 8.270 nan 0.000 0.474 135 G N 0.959 109.747 108.800 -0.020 0.000 2.643 135 G HA2 -0.173 3.787 3.960 0.000 0.000 0.280 135 G HA3 -0.173 3.787 3.960 0.000 0.000 0.280 135 G C 0.004 174.903 174.900 -0.002 0.000 1.120 135 G CA 0.086 45.187 45.100 0.001 0.000 1.165 135 G HN 0.365 nan 8.290 nan 0.000 0.540 136 L N -0.694 120.528 121.223 -0.002 0.000 3.048 136 L HA 0.412 4.752 4.340 0.000 0.000 0.278 136 L C 1.368 178.295 176.870 0.095 0.000 1.057 136 L CA -0.360 54.495 54.840 0.025 0.000 1.073 136 L CB -0.039 41.948 42.059 -0.121 0.000 1.802 136 L HN 0.347 nan 8.230 nan 0.000 0.562 137 L N 4.908 126.161 121.223 0.050 0.000 2.433 137 L HA 0.263 4.603 4.340 0.000 0.000 0.275 137 L C -2.067 174.834 176.870 0.051 0.000 1.128 137 L CA -1.346 53.528 54.840 0.057 0.000 0.875 137 L CB 0.730 42.805 42.059 0.027 0.000 1.171 137 L HN -0.198 nan 8.230 nan 0.000 0.463 138 P HA -0.035 nan 4.420 nan 0.000 0.257 138 P C -1.119 176.191 177.300 0.017 0.000 1.189 138 P CA 0.378 63.494 63.100 0.026 0.000 0.780 138 P CB 0.143 31.843 31.700 0.001 0.000 0.772 139 N N 5.053 123.765 118.700 0.020 0.000 2.417 139 N HA 0.187 4.927 4.740 0.000 0.000 0.274 139 N C -2.439 173.080 175.510 0.016 0.000 0.987 139 N CA -2.539 50.521 53.050 0.017 0.000 0.912 139 N CB 1.570 40.070 38.487 0.021 0.000 1.177 139 N HN 0.104 nan 8.380 nan 0.000 0.490 140 P HA 0.011 nan 4.420 nan 0.000 0.229 140 P C -0.329 176.982 177.300 0.017 0.000 1.485 140 P CA 0.703 63.810 63.100 0.012 0.000 1.217 140 P CB -0.347 31.358 31.700 0.008 0.000 1.852 141 K N 0.880 121.293 120.400 0.022 0.000 3.178 141 K HA 0.275 4.595 4.320 0.000 0.000 0.100 141 K C -0.521 176.104 176.600 0.042 0.000 0.961 141 K CA 0.026 56.331 56.287 0.029 0.000 0.993 141 K CB -0.181 32.338 32.500 0.031 0.000 0.762 141 K HN 0.219 nan 8.250 nan 0.000 0.333 142 A N 0.097 122.938 122.820 0.034 0.000 3.214 142 A HA 0.491 4.811 4.320 0.000 0.000 0.203 142 A C 0.686 178.281 177.584 0.018 0.000 0.960 142 A CA 0.238 52.297 52.037 0.037 0.000 1.113 142 A CB 0.188 19.211 19.000 0.039 0.000 1.280 142 A HN 0.538 nan 8.150 nan 0.000 0.573 143 G N 0.487 109.293 108.800 0.010 0.000 2.380 143 G HA2 -0.341 3.619 3.960 0.000 0.000 0.298 143 G HA3 -0.341 3.619 3.960 0.000 0.000 0.298 143 G C 0.830 175.731 174.900 0.001 0.000 0.989 143 G CA 1.990 47.087 45.100 -0.005 0.000 0.836 143 G HN 1.505 nan 8.290 nan 0.000 0.511 144 T N -4.332 110.226 114.554 0.008 0.000 2.990 144 T HA 0.522 4.872 4.350 0.000 0.000 0.249 144 T C 0.541 175.239 174.700 -0.003 0.000 1.039 144 T CA 0.569 62.674 62.100 0.008 0.000 1.036 144 T CB 1.116 69.996 68.868 0.021 0.000 0.994 144 T HN 0.564 nan 8.240 nan 0.000 0.489 145 V N 0.619 120.532 119.914 -0.001 0.000 2.760 145 V HA 0.821 4.941 4.120 0.000 0.000 0.309 145 V C 0.239 176.331 176.094 -0.003 0.000 1.077 145 V CA 0.046 62.339 62.300 -0.011 0.000 0.910 145 V CB 1.450 33.267 31.823 -0.010 0.000 1.008 145 V HN 0.860 nan 8.190 nan 0.000 0.424 146 G N 2.106 110.896 108.800 -0.016 0.000 2.345 146 G HA2 0.200 4.160 3.960 0.000 0.000 0.285 146 G HA3 0.200 4.160 3.960 0.000 0.000 0.285 146 G C -0.469 174.433 174.900 0.003 0.000 1.297 146 G CA -0.263 44.845 45.100 0.014 0.000 0.875 146 G HN 0.387 nan 8.290 nan 0.000 0.506 147 F N 1.558 121.500 119.950 -0.013 0.000 2.053 147 F HA 0.108 4.635 4.527 0.000 0.000 0.292 147 F C 2.114 177.906 175.800 -0.014 0.000 1.125 147 F CA 1.763 59.756 58.000 -0.012 0.000 1.193 147 F CB 0.053 39.047 39.000 -0.011 0.000 0.996 147 F HN 0.424 nan 8.300 nan 0.000 0.470 148 N N 2.154 121.003 118.700 0.248 0.000 3.178 148 N HA -0.019 4.721 4.740 0.000 0.000 0.300 148 N C 1.405 176.954 175.510 0.065 0.000 1.242 148 N CA 0.164 53.295 53.050 0.135 0.000 1.192 148 N CB -0.172 38.366 38.487 0.086 0.000 1.463 148 N HN 0.508 nan 8.380 nan 0.000 0.539 149 I N 0.394 120.991 120.570 0.044 0.000 2.264 149 I HA -0.199 3.971 4.170 0.000 0.000 0.248 149 I C 1.994 178.117 176.117 0.010 0.000 1.111 149 I CA 1.291 62.596 61.300 0.008 0.000 1.382 149 I CB -0.147 37.843 38.000 -0.016 0.000 1.060 149 I HN 0.352 nan 8.210 nan 0.000 0.418 150 G N 0.347 109.160 108.800 0.022 0.000 2.476 150 G HA2 -0.291 3.669 3.960 0.000 0.000 0.218 150 G HA3 -0.291 3.669 3.960 0.000 0.000 0.218 150 G C 1.456 176.364 174.900 0.013 0.000 1.164 150 G CA 1.020 46.130 45.100 0.016 0.000 0.768 150 G HN 0.518 nan 8.290 nan 0.000 0.560 151 E N -0.050 120.162 120.200 0.019 0.000 2.031 151 E HA -0.069 4.281 4.350 0.000 0.000 0.193 151 E C 2.584 179.186 176.600 0.003 0.000 0.994 151 E CA 0.721 57.128 56.400 0.011 0.000 0.800 151 E CB -0.164 29.544 29.700 0.013 0.000 0.752 151 E HN 0.444 nan 8.360 nan 0.000 0.447 152 I N 1.295 121.867 120.570 0.004 0.000 2.179 152 I HA -0.272 3.898 4.170 0.000 0.000 0.242 152 I C 2.462 178.576 176.117 -0.004 0.000 1.088 152 I CA 1.171 62.468 61.300 -0.005 0.000 1.357 152 I CB -0.360 37.637 38.000 -0.005 0.000 1.051 152 I HN 0.137 nan 8.210 nan 0.000 0.409 153 I N -0.084 120.485 120.570 -0.002 0.000 2.226 153 I HA -0.278 3.892 4.170 0.000 0.000 0.245 153 I C 2.701 178.818 176.117 0.001 0.000 1.100 153 I CA 1.005 62.306 61.300 0.001 0.000 1.374 153 I CB -0.776 37.222 38.000 -0.003 0.000 1.057 153 I HN 0.215 nan 8.210 nan 0.000 0.413 154 R N 1.462 121.962 120.500 -0.000 0.000 2.196 154 R HA -0.309 4.031 4.340 0.000 0.000 0.234 154 R C 2.368 178.668 176.300 0.000 0.000 1.113 154 R CA 2.688 58.788 56.100 0.000 0.000 0.899 154 R CB -0.351 29.950 30.300 0.002 0.000 0.863 154 R HN 0.232 nan 8.270 nan 0.000 0.430 155 E N 0.384 120.583 120.200 -0.002 0.000 2.118 155 E HA -0.160 4.190 4.350 0.000 0.000 0.195 155 E C 1.938 178.538 176.600 0.000 0.000 0.992 155 E CA 1.466 57.864 56.400 -0.003 0.000 0.804 155 E CB -0.284 29.409 29.700 -0.012 0.000 0.741 155 E HN 0.472 nan 8.360 nan 0.000 0.458 156 I N 0.643 121.213 120.570 -0.000 0.000 2.147 156 I HA -0.427 3.743 4.170 0.000 0.000 0.245 156 I C 2.574 178.698 176.117 0.013 0.000 1.059 156 I CA 2.059 63.364 61.300 0.008 0.000 1.320 156 I CB -0.315 37.693 38.000 0.015 0.000 1.021 156 I HN 0.185 nan 8.210 nan 0.000 0.415 157 K N 0.769 121.174 120.400 0.008 0.000 2.098 157 K HA -0.070 4.250 4.320 0.000 0.000 0.203 157 K C 2.187 178.792 176.600 0.009 0.000 1.051 157 K CA 1.116 57.407 56.287 0.007 0.000 0.957 157 K CB -0.045 32.454 32.500 -0.001 0.000 0.738 157 K HN 0.270 nan 8.250 nan 0.000 0.447 158 A N 0.768 123.593 122.820 0.009 0.000 1.972 158 A HA 0.030 4.350 4.320 0.000 0.000 0.219 158 A C 1.035 178.634 177.584 0.025 0.000 1.169 158 A CA 1.538 53.584 52.037 0.014 0.000 0.635 158 A CB -0.320 18.687 19.000 0.011 0.000 0.810 158 A HN 0.502 nan 8.150 nan 0.000 0.446 159 G N -1.296 107.518 108.800 0.025 0.000 3.100 159 G HA2 0.386 4.346 3.960 0.000 0.000 0.233 159 G HA3 0.386 4.346 3.960 0.000 0.000 0.233 159 G C -0.683 174.234 174.900 0.029 0.000 3.794 159 G CA -0.662 44.462 45.100 0.041 0.000 0.453 159 G HN 0.256 nan 8.290 nan 0.000 0.329 160 R N 0.653 121.169 120.500 0.026 0.000 2.943 160 R HA 0.899 5.239 4.340 0.000 0.000 0.246 160 R C -0.047 176.268 176.300 0.025 0.000 1.201 160 R CA -0.627 55.478 56.100 0.009 0.000 1.056 160 R CB 1.576 31.877 30.300 0.002 0.000 1.243 160 R HN 0.729 nan 8.270 nan 0.000 0.498 161 I N -1.796 118.770 120.570 -0.008 0.000 2.768 161 I HA 0.295 4.465 4.170 0.000 0.000 0.298 161 I C -0.872 175.190 176.117 -0.093 0.000 1.672 161 I CA -0.752 60.559 61.300 0.020 0.000 0.962 161 I CB 1.681 39.733 38.000 0.088 0.000 1.409 161 I HN 0.634 nan 8.210 nan 0.000 0.549 162 E N 2.219 122.390 120.200 -0.049 0.000 2.456 162 E HA 0.704 5.054 4.350 0.000 0.000 0.276 162 E C -1.986 174.648 176.600 0.056 0.000 0.981 162 E CA -0.632 55.670 56.400 -0.163 0.000 0.814 162 E CB 3.037 32.693 29.700 -0.073 0.000 1.382 162 E HN 0.500 nan 8.360 nan 0.000 0.459 163 F N 0.655 120.475 119.950 -0.217 0.000 2.523 163 F HA 0.664 5.191 4.527 0.000 0.000 0.329 163 F C 0.545 176.259 175.800 -0.144 0.000 1.061 163 F CA -1.207 56.663 58.000 -0.216 0.000 0.967 163 F CB 1.884 40.651 39.000 -0.389 0.000 1.218 163 F HN 0.205 nan 8.300 nan 0.000 0.480 164 R N 2.173 122.706 120.500 0.054 0.000 2.403 164 R HA -0.018 4.322 4.340 0.000 0.000 0.169 164 R C -1.582 174.716 176.300 -0.004 0.000 1.245 164 R CA -0.561 55.552 56.100 0.021 0.000 0.756 164 R CB -0.113 30.203 30.300 0.026 0.000 1.387 164 R HN 0.837 nan 8.270 nan 0.000 0.413 165 N N 1.313 120.014 118.700 0.001 0.000 2.332 165 N HA -0.114 4.626 4.740 0.000 0.000 0.274 165 N C 0.107 175.641 175.510 0.040 0.000 1.351 165 N CA 0.477 53.529 53.050 0.002 0.000 0.875 165 N CB 0.499 38.984 38.487 -0.003 0.000 1.140 165 N HN 0.411 nan 8.380 nan 0.000 0.489 166 D N 2.202 122.641 120.400 0.066 0.000 2.369 166 D HA -0.055 4.585 4.640 0.000 0.000 0.241 166 D C 1.147 177.469 176.300 0.035 0.000 1.271 166 D CA -0.142 53.900 54.000 0.071 0.000 0.942 166 D CB 0.873 41.726 40.800 0.089 0.000 1.129 166 D HN 0.673 nan 8.370 nan 0.000 0.476 167 K N -0.546 119.869 120.400 0.025 0.000 2.209 167 K HA -0.327 3.993 4.320 0.000 0.000 0.220 167 K C 1.236 177.844 176.600 0.014 0.000 1.002 167 K CA 2.732 59.028 56.287 0.014 0.000 0.947 167 K CB -1.633 30.869 32.500 0.002 0.000 0.891 167 K HN 0.554 nan 8.250 nan 0.000 0.476 168 T N -4.067 110.492 114.554 0.008 0.000 3.266 168 T HA 0.514 4.864 4.350 0.000 0.000 0.278 168 T C 0.744 175.448 174.700 0.008 0.000 1.010 168 T CA -0.162 61.944 62.100 0.009 0.000 0.909 168 T CB 0.931 69.801 68.868 0.003 0.000 1.122 168 T HN 0.778 nan 8.240 nan 0.000 0.536 169 G N 0.217 109.020 108.800 0.006 0.000 2.155 169 G HA2 0.262 4.222 3.960 0.000 0.000 0.135 169 G HA3 0.262 4.222 3.960 0.000 0.000 0.135 169 G C -0.023 174.859 174.900 -0.030 0.000 1.023 169 G CA -0.386 44.709 45.100 -0.009 0.000 0.688 169 G HN 1.079 nan 8.290 nan 0.000 0.499 170 A N -0.360 122.453 122.820 -0.013 0.000 2.374 170 A HA 0.939 5.259 4.320 0.000 0.000 0.317 170 A C -0.374 177.217 177.584 0.012 0.000 1.094 170 A CA -0.470 51.561 52.037 -0.011 0.000 0.765 170 A CB 1.861 20.857 19.000 -0.007 0.000 1.268 170 A HN 1.399 nan 8.150 nan 0.000 0.438 171 I N 1.342 121.906 120.570 -0.010 0.000 2.957 171 I HA 0.649 4.819 4.170 0.000 0.000 0.310 171 I C -1.212 174.934 176.117 0.048 0.000 1.063 171 I CA -0.774 60.489 61.300 -0.062 0.000 1.033 171 I CB 1.955 39.898 38.000 -0.095 0.000 1.230 171 I HN 0.897 nan 8.210 nan 0.000 0.447 172 H N 4.605 123.772 119.070 0.161 0.000 2.856 172 H HA 0.883 5.439 4.556 0.000 0.000 0.355 172 H C -1.704 173.777 175.328 0.255 0.000 1.079 172 H CA -0.890 55.339 56.048 0.301 0.000 1.240 172 H CB 1.424 31.334 29.762 0.246 0.000 1.701 172 H HN 0.874 nan 8.280 nan 0.000 0.527 173 A N 3.518 126.480 122.820 0.237 0.000 2.549 173 A HA 0.515 4.835 4.320 0.000 0.000 0.291 173 A C -3.343 174.323 177.584 0.137 0.000 1.034 173 A CA -1.244 50.948 52.037 0.258 0.000 0.655 173 A CB 1.605 20.915 19.000 0.515 0.000 1.299 173 A HN 0.510 nan 8.150 nan 0.000 0.427 174 P HA 0.514 nan 4.420 nan 0.000 0.292 174 P C -0.133 177.272 177.300 0.174 0.000 1.283 174 P CA -0.277 62.894 63.100 0.118 0.000 0.835 174 P CB 1.629 33.394 31.700 0.108 0.000 1.017 175 V N -0.752 119.235 119.914 0.122 0.000 2.864 175 V HA 0.733 4.853 4.120 0.000 0.000 0.378 175 V C 0.194 176.377 176.094 0.149 0.000 1.346 175 V CA -0.022 62.376 62.300 0.164 0.000 1.328 175 V CB 0.062 31.974 31.823 0.148 0.000 1.361 175 V HN 0.799 nan 8.190 nan 0.000 0.641 176 G N 0.305 109.193 108.800 0.147 0.000 3.246 176 G HA2 0.040 4.000 3.960 0.000 0.000 0.234 176 G HA3 0.040 4.000 3.960 0.000 0.000 0.234 176 G C -0.227 174.763 174.900 0.151 0.000 3.750 176 G CA -0.796 44.410 45.100 0.178 0.000 0.588 176 G HN 0.290 nan 8.290 nan 0.000 0.345 177 K N 0.505 120.936 120.400 0.052 0.000 2.534 177 K HA -0.081 4.239 4.320 0.000 0.000 0.260 177 K C 1.898 178.533 176.600 0.057 0.000 1.026 177 K CA 1.050 57.291 56.287 -0.076 0.000 1.101 177 K CB 0.222 32.377 32.500 -0.575 0.000 0.759 177 K HN 1.336 nan 8.250 nan 0.000 0.454 178 A N 3.216 126.042 122.820 0.010 0.000 2.816 178 A HA -0.371 3.949 4.320 0.000 0.000 0.346 178 A C 2.031 179.660 177.584 0.074 0.000 0.763 178 A CA 3.504 55.555 52.037 0.024 0.000 1.372 178 A CB -1.629 17.372 19.000 0.001 0.000 0.674 178 A HN 0.992 nan 8.150 nan 0.000 0.477 179 S N -1.763 113.984 115.700 0.078 0.000 2.419 179 S HA -0.041 4.429 4.470 0.000 0.000 0.233 179 S C 0.785 175.475 174.600 0.151 0.000 1.016 179 S CA 0.811 59.065 58.200 0.089 0.000 0.974 179 S CB -0.680 62.560 63.200 0.067 0.000 0.786 179 S HN 0.846 nan 8.310 nan 0.000 0.492 180 F N 4.093 124.026 119.950 -0.027 0.000 2.321 180 F HA 0.048 4.575 4.527 0.000 0.000 0.355 180 F C -2.212 173.570 175.800 -0.031 0.000 0.888 180 F CA -1.484 56.485 58.000 -0.053 0.000 1.127 180 F CB -0.555 38.380 39.000 -0.108 0.000 0.867 180 F HN 0.090 nan 8.300 nan 0.000 0.589 181 P HA -0.141 nan 4.420 nan 0.000 0.257 181 P C -1.795 175.416 177.300 -0.150 0.000 1.144 181 P CA -0.264 62.664 63.100 -0.286 0.000 0.761 181 P CB 0.112 31.541 31.700 -0.453 0.000 0.734 182 P HA -0.251 nan 4.420 nan 0.000 0.215 182 P C 1.082 178.326 177.300 -0.094 0.000 1.163 182 P CA 1.852 64.913 63.100 -0.065 0.000 0.894 182 P CB 0.109 31.700 31.700 -0.183 0.000 0.791 183 E N 0.675 120.802 120.200 -0.122 0.000 2.070 183 E HA -0.192 4.158 4.350 0.000 0.000 0.197 183 E C 2.062 178.648 176.600 -0.024 0.000 1.004 183 E CA 1.482 57.833 56.400 -0.081 0.000 0.805 183 E CB -0.952 28.700 29.700 -0.079 0.000 0.744 183 E HN 0.382 nan 8.360 nan 0.000 0.451 184 K N 0.320 120.698 120.400 -0.036 0.000 2.032 184 K HA -0.113 4.207 4.320 0.000 0.000 0.209 184 K C 2.175 178.870 176.600 0.159 0.000 1.048 184 K CA 1.450 57.794 56.287 0.095 0.000 0.927 184 K CB -0.387 32.047 32.500 -0.109 0.000 0.712 184 K HN 0.127 nan 8.250 nan 0.000 0.441 185 L N 0.469 121.750 121.223 0.096 0.000 2.042 185 L HA -0.211 4.129 4.340 0.000 0.000 0.210 185 L C 2.671 179.596 176.870 0.090 0.000 1.076 185 L CA 1.353 56.262 54.840 0.115 0.000 0.749 185 L CB -1.068 41.038 42.059 0.078 0.000 0.893 185 L HN 0.197 nan 8.230 nan 0.000 0.432 186 A N 0.622 123.472 122.820 0.049 0.000 1.873 186 A HA -0.320 4.000 4.320 0.000 0.000 0.218 186 A C 2.086 179.711 177.584 0.068 0.000 1.193 186 A CA 2.279 54.339 52.037 0.039 0.000 0.629 186 A CB -0.782 18.220 19.000 0.004 0.000 0.826 186 A HN 0.523 nan 8.150 nan 0.000 0.447 187 D N 0.022 120.470 120.400 0.080 0.000 2.108 187 D HA -0.226 4.414 4.640 0.000 0.000 0.190 187 D C 1.837 178.209 176.300 0.121 0.000 0.995 187 D CA 1.791 55.844 54.000 0.088 0.000 0.834 187 D CB -0.520 40.329 40.800 0.081 0.000 0.967 187 D HN 0.413 nan 8.370 nan 0.000 0.446 188 N N 0.182 118.985 118.700 0.172 0.000 2.166 188 N HA -0.114 4.626 4.740 0.000 0.000 0.186 188 N C 2.271 177.899 175.510 0.196 0.000 1.019 188 N CA 0.561 53.728 53.050 0.195 0.000 0.856 188 N CB -0.238 38.397 38.487 0.245 0.000 0.993 188 N HN 0.345 nan 8.380 nan 0.000 0.426 189 I N 0.868 121.528 120.570 0.149 0.000 2.044 189 I HA -0.337 3.833 4.170 0.000 0.000 0.234 189 I C 2.582 178.787 176.117 0.145 0.000 1.031 189 I CA 1.384 62.751 61.300 0.113 0.000 1.305 189 I CB -0.344 37.693 38.000 0.062 0.000 1.026 189 I HN 0.111 nan 8.210 nan 0.000 0.392 190 R N 0.710 121.281 120.500 0.118 0.000 2.119 190 R HA -0.222 4.118 4.340 0.000 0.000 0.246 190 R C 2.251 178.647 176.300 0.161 0.000 1.146 190 R CA 1.888 58.062 56.100 0.123 0.000 0.962 190 R CB -0.696 29.659 30.300 0.092 0.000 0.863 190 R HN 0.524 nan 8.270 nan 0.000 0.442 191 A N -0.393 122.524 122.820 0.162 0.000 1.892 191 A HA -0.231 4.089 4.320 0.000 0.000 0.218 191 A C 2.091 179.818 177.584 0.239 0.000 1.188 191 A CA 1.685 53.819 52.037 0.162 0.000 0.631 191 A CB -0.881 18.198 19.000 0.132 0.000 0.822 191 A HN 0.455 nan 8.150 nan 0.000 0.447 192 F N 0.502 120.530 119.950 0.129 0.000 2.146 192 F HA -0.113 4.414 4.527 0.000 0.000 0.298 192 F C 1.955 177.834 175.800 0.133 0.000 1.096 192 F CA 0.812 58.920 58.000 0.181 0.000 1.275 192 F CB -0.434 38.651 39.000 0.142 0.000 1.008 192 F HN 0.199 nan 8.300 nan 0.000 0.480 193 I N 0.073 120.886 120.570 0.404 0.000 2.094 193 I HA -0.480 3.690 4.170 0.000 0.000 0.236 193 I C 2.711 178.976 176.117 0.245 0.000 1.016 193 I CA 1.658 63.105 61.300 0.246 0.000 1.294 193 I CB -0.490 37.607 38.000 0.162 0.000 1.006 193 I HN 0.086 nan 8.210 nan 0.000 0.397 194 R N 0.685 121.311 120.500 0.210 0.000 2.113 194 R HA -0.207 4.133 4.340 0.000 0.000 0.231 194 R C 2.317 178.757 176.300 0.233 0.000 1.129 194 R CA 1.768 57.977 56.100 0.181 0.000 0.915 194 R CB -1.430 28.953 30.300 0.138 0.000 0.837 194 R HN 0.507 nan 8.270 nan 0.000 0.430 195 A N 1.591 124.567 122.820 0.260 0.000 1.935 195 A HA -0.274 4.046 4.320 0.000 0.000 0.224 195 A C 2.280 180.217 177.584 0.587 0.000 1.324 195 A CA 2.133 54.399 52.037 0.381 0.000 0.686 195 A CB -0.956 18.249 19.000 0.341 0.000 0.837 195 A HN 0.227 nan 8.150 nan 0.000 0.481 196 L N -0.567 120.842 121.223 0.310 0.000 1.932 196 L HA -0.181 4.159 4.340 0.000 0.000 0.217 196 L C 2.420 179.389 176.870 0.165 0.000 1.077 196 L CA 2.516 57.333 54.840 -0.039 0.000 0.765 196 L CB -1.097 40.934 42.059 -0.047 0.000 0.888 196 L HN 0.589 nan 8.230 nan 0.000 0.433 197 E N -0.856 119.442 120.200 0.164 0.000 2.233 197 E HA -0.371 3.979 4.350 0.000 0.000 0.210 197 E C 1.962 178.682 176.600 0.200 0.000 1.046 197 E CA 1.481 57.987 56.400 0.176 0.000 0.844 197 E CB -0.350 29.444 29.700 0.156 0.000 0.741 197 E HN 0.628 nan 8.360 nan 0.000 0.465 198 A N 0.874 123.822 122.820 0.213 0.000 1.825 198 A HA -0.193 4.127 4.320 0.000 0.000 0.214 198 A C 1.754 179.451 177.584 0.190 0.000 1.206 198 A CA 1.762 53.902 52.037 0.173 0.000 0.609 198 A CB -0.993 18.100 19.000 0.155 0.000 0.851 198 A HN 0.242 nan 8.150 nan 0.000 0.445 199 H N 0.329 119.515 119.070 0.194 0.000 2.437 199 H HA -0.147 4.409 4.556 0.000 0.000 0.296 199 H C 1.117 176.555 175.328 0.184 0.000 1.121 199 H CA 1.500 57.666 56.048 0.197 0.000 1.255 199 H CB -0.482 29.453 29.762 0.288 0.000 1.366 199 H HN 0.570 nan 8.280 nan 0.000 0.512 200 K N 2.862 123.464 120.400 0.337 0.000 2.359 200 K HA -0.089 4.231 4.320 0.000 0.000 0.256 200 K C -2.424 174.355 176.600 0.298 0.000 1.194 200 K CA -0.573 56.000 56.287 0.477 0.000 1.234 200 K CB 0.161 32.973 32.500 0.519 0.000 0.776 200 K HN 0.189 nan 8.250 nan 0.000 0.504 201 P HA -0.027 nan 4.420 nan 0.000 0.268 201 P C -0.299 176.967 177.300 -0.056 0.000 1.204 201 P CA -0.037 63.132 63.100 0.114 0.000 0.768 201 P CB 0.988 32.783 31.700 0.157 0.000 0.842 202 E N 2.006 122.176 120.200 -0.050 0.000 2.501 202 E HA -0.094 4.256 4.350 0.000 0.000 0.203 202 E C 1.625 178.151 176.600 -0.123 0.000 1.072 202 E CA 1.274 57.617 56.400 -0.094 0.000 0.885 202 E CB -1.360 28.311 29.700 -0.049 0.000 0.813 202 E HN 0.584 nan 8.360 nan 0.000 0.556 203 G N -0.079 108.657 108.800 -0.108 0.000 3.233 203 G HA2 0.337 4.297 3.960 0.000 0.000 0.227 203 G HA3 0.337 4.297 3.960 0.000 0.000 0.227 203 G C 0.368 175.179 174.900 -0.148 0.000 1.175 203 G CA -0.037 45.009 45.100 -0.089 0.000 0.781 203 G HN 0.477 nan 8.290 nan 0.000 0.542 204 A N 0.110 122.716 122.820 -0.356 0.000 2.351 204 A HA 0.704 5.024 4.320 0.000 0.000 0.257 204 A C 0.302 177.738 177.584 -0.246 0.000 1.087 204 A CA -0.157 51.583 52.037 -0.495 0.000 0.798 204 A CB 0.716 18.826 19.000 -1.483 0.000 1.033 204 A HN 0.066 nan 8.150 nan 0.000 0.488 205 K N 0.479 120.813 120.400 -0.110 0.000 3.098 205 K HA 0.509 4.829 4.320 0.000 0.000 0.170 205 K C 0.065 176.664 176.600 -0.002 0.000 1.106 205 K CA 0.689 56.945 56.287 -0.052 0.000 0.864 205 K CB 0.454 32.938 32.500 -0.027 0.000 1.047 205 K HN 1.565 nan 8.250 nan 0.000 0.609 206 G N -0.779 108.024 108.800 0.004 0.000 2.295 206 G HA2 -0.111 3.849 3.960 0.000 0.000 0.155 206 G HA3 -0.111 3.849 3.960 0.000 0.000 0.155 206 G C -1.114 173.837 174.900 0.085 0.000 1.307 206 G CA -0.722 44.403 45.100 0.042 0.000 1.140 206 G HN 0.014 nan 8.290 nan 0.000 0.470 207 T N 2.276 116.890 114.554 0.101 0.000 2.978 207 T HA 0.361 4.711 4.350 0.000 0.000 0.278 207 T C 0.890 175.715 174.700 0.209 0.000 0.945 207 T CA 0.018 62.191 62.100 0.121 0.000 1.070 207 T CB 0.053 68.964 68.868 0.073 0.000 0.948 207 T HN 0.405 nan 8.240 nan 0.000 0.617 208 F N 3.417 123.379 119.950 0.021 0.000 2.009 208 F HA 0.114 4.641 4.527 0.000 0.000 0.293 208 F C 1.250 177.061 175.800 0.018 0.000 1.156 208 F CA 0.196 58.209 58.000 0.022 0.000 1.168 208 F CB -0.496 38.520 39.000 0.028 0.000 0.981 208 F HN 0.417 nan 8.300 nan 0.000 0.475 209 L N 2.692 123.932 121.223 0.028 0.000 2.698 209 L HA 0.036 4.376 4.340 0.000 0.000 0.272 209 L C 0.586 177.414 176.870 -0.070 0.000 1.154 209 L CA 0.104 54.883 54.840 -0.101 0.000 0.964 209 L CB 0.074 42.124 42.059 -0.014 0.000 1.272 209 L HN 0.206 nan 8.230 nan 0.000 0.483 210 R N 2.471 122.908 120.500 -0.105 0.000 2.641 210 R HA 0.311 4.651 4.340 0.000 0.000 0.197 210 R C 0.337 176.606 176.300 -0.051 0.000 1.408 210 R CA -0.071 55.997 56.100 -0.053 0.000 1.040 210 R CB 0.041 30.322 30.300 -0.031 0.000 2.279 210 R HN 0.763 nan 8.270 nan 0.000 0.520 211 S N 1.138 116.843 115.700 0.008 0.000 3.631 211 S HA -0.043 4.427 4.470 0.000 0.000 0.431 211 S C 0.117 174.757 174.600 0.066 0.000 1.132 211 S CA -0.350 57.889 58.200 0.064 0.000 1.188 211 S CB -0.439 63.046 63.200 0.474 0.000 0.805 211 S HN 0.272 nan 8.310 nan 0.000 0.526 212 V N 6.604 126.427 119.914 -0.151 0.000 2.270 212 V HA 0.319 4.439 4.120 0.000 0.000 0.263 212 V C -0.816 175.211 176.094 -0.112 0.000 1.066 212 V CA -0.631 61.606 62.300 -0.106 0.000 0.857 212 V CB -0.858 30.869 31.823 -0.161 0.000 1.099 212 V HN 0.816 nan 8.190 nan 0.000 0.476 213 Y N 2.587 122.839 120.300 -0.080 0.000 2.377 213 Y HA 0.681 5.231 4.550 0.000 0.000 0.339 213 Y C 0.110 175.958 175.900 -0.087 0.000 1.011 213 Y CA -1.100 56.969 58.100 -0.051 0.000 1.093 213 Y CB 1.886 40.342 38.460 -0.007 0.000 1.201 213 Y HN 0.251 nan 8.280 nan 0.000 0.455 214 V N 2.646 122.624 119.914 0.108 0.000 2.555 214 V HA 0.810 4.930 4.120 0.000 0.000 0.302 214 V C -0.118 176.008 176.094 0.052 0.000 1.038 214 V CA -0.464 61.840 62.300 0.008 0.000 0.887 214 V CB 1.746 33.569 31.823 -0.001 0.000 0.991 214 V HN 0.973 nan 8.190 nan 0.000 0.434 215 T N 0.806 115.353 114.554 -0.012 0.000 2.693 215 T HA 0.643 4.993 4.350 0.000 0.000 0.304 215 T C -0.519 174.168 174.700 -0.023 0.000 1.471 215 T CA 0.011 62.126 62.100 0.025 0.000 0.993 215 T CB 2.036 70.954 68.868 0.084 0.000 1.554 215 T HN 0.920 nan 8.240 nan 0.000 0.496 216 T N -1.120 113.431 114.554 -0.005 0.000 2.932 216 T HA 0.564 4.914 4.350 0.000 0.000 0.289 216 T C 1.363 176.067 174.700 0.007 0.000 1.039 216 T CA 0.168 62.256 62.100 -0.019 0.000 1.024 216 T CB 1.055 69.899 68.868 -0.040 0.000 1.090 216 T HN 0.764 nan 8.240 nan 0.000 0.496 217 T N 1.579 116.146 114.554 0.022 0.000 2.294 217 T HA -0.217 4.133 4.350 0.000 0.000 0.221 217 T C 0.931 175.624 174.700 -0.011 0.000 1.526 217 T CA 1.653 63.781 62.100 0.045 0.000 1.180 217 T CB -0.507 68.379 68.868 0.030 0.000 0.859 217 T HN 0.755 nan 8.240 nan 0.000 0.400 218 M N 1.569 121.137 119.600 -0.052 0.000 2.103 218 M HA 0.488 4.968 4.480 0.000 0.000 0.350 218 M C -0.126 176.095 176.300 -0.132 0.000 1.100 218 M CA -0.172 55.069 55.300 -0.098 0.000 1.042 218 M CB 0.064 32.619 32.600 -0.074 0.000 1.368 218 M HN 0.547 nan 8.290 nan 0.000 0.404 219 G N 4.248 112.943 108.800 -0.174 0.000 2.435 219 G HA2 0.431 4.391 3.960 0.000 0.000 0.296 219 G HA3 0.431 4.391 3.960 0.000 0.000 0.296 219 G C -3.562 171.240 174.900 -0.162 0.000 1.240 219 G CA -0.734 44.275 45.100 -0.152 0.000 0.872 219 G HN 0.373 nan 8.290 nan 0.000 0.480 220 P HA 0.515 nan 4.420 nan 0.000 0.286 220 P C -0.543 176.791 177.300 0.058 0.000 1.293 220 P CA -0.247 62.908 63.100 0.091 0.000 0.770 220 P CB 1.172 32.964 31.700 0.152 0.000 1.206 221 S N -1.269 114.497 115.700 0.110 0.000 2.548 221 S HA 0.631 5.101 4.470 0.000 0.000 0.278 221 S C -1.692 173.023 174.600 0.193 0.000 1.150 221 S CA -0.511 57.773 58.200 0.139 0.000 0.907 221 S CB 0.489 63.765 63.200 0.128 0.000 1.108 221 S HN 0.268 nan 8.310 nan 0.000 0.459 222 V N 4.246 124.291 119.914 0.219 0.000 3.236 222 V HA 0.562 4.682 4.120 0.000 0.000 0.287 222 V C -0.639 175.519 176.094 0.107 0.000 1.491 222 V CA -0.822 61.600 62.300 0.204 0.000 1.037 222 V CB 2.167 34.199 31.823 0.348 0.000 1.160 222 V HN 1.055 nan 8.190 nan 0.000 0.453 223 R N 3.331 123.761 120.500 -0.116 0.000 2.583 223 R HA 0.785 5.125 4.340 0.000 0.000 0.268 223 R C -0.432 175.823 176.300 -0.074 0.000 1.101 223 R CA 0.098 56.043 56.100 -0.259 0.000 1.180 223 R CB 1.259 31.247 30.300 -0.520 0.000 1.128 223 R HN 0.788 nan 8.270 nan 0.000 0.568 224 I N -1.099 119.414 120.570 -0.095 0.000 3.174 224 I HA 0.465 4.635 4.170 0.000 0.000 0.313 224 I C -1.442 174.612 176.117 -0.106 0.000 1.155 224 I CA -1.263 60.019 61.300 -0.029 0.000 0.977 224 I CB 2.322 40.331 38.000 0.016 0.000 1.248 224 I HN 0.505 nan 8.210 nan 0.000 0.453 225 N N 4.099 122.749 118.700 -0.084 0.000 2.527 225 N HA 0.428 5.168 4.740 0.000 0.000 0.236 225 N C -1.917 173.529 175.510 -0.107 0.000 0.999 225 N CA -2.550 50.402 53.050 -0.164 0.000 0.935 225 N CB 1.027 39.445 38.487 -0.115 0.000 1.132 225 N HN 0.411 nan 8.380 nan 0.000 0.511 226 P HA -0.140 nan 4.420 nan 0.000 0.240 226 P C -0.346 177.087 177.300 0.222 0.000 1.186 226 P CA 1.148 64.265 63.100 0.028 0.000 0.755 226 P CB -0.021 31.692 31.700 0.021 0.000 0.870 227 H N -1.463 117.615 119.070 0.013 0.000 3.584 227 H HA 0.281 4.837 4.556 0.000 0.000 0.154 227 H C 0.860 176.198 175.328 0.016 0.000 1.584 227 H CA -1.001 55.056 56.048 0.016 0.000 1.585 227 H CB -0.275 29.493 29.762 0.010 0.000 0.705 227 H HN -0.088 nan 8.280 nan 0.000 0.748 228 S N 0.000 115.804 115.700 0.174 0.000 2.498 228 S HA 0.000 4.470 4.470 0.000 0.000 0.327 228 S CA 0.000 58.253 58.200 0.089 0.000 1.107 228 S CB 0.000 63.242 63.200 0.069 0.000 0.593 228 S HN 0.000 nan 8.310 nan 0.000 0.517