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 3iil_1_A DATA FIRST_RESID -2 DATA SEQUENCE PEFMLLPNIL LTGTPGVGKT TLGKELASKS GLKYINVGDL AREEQLYDGY DATA SEQUENCE DEEYDCPILD EDRVVDELDN QMREGGVIVD YHGCDFFPER WFHIVFVLRT DATA SEQUENCE DTNVLYERLE TRGYNEKKLT DNIQCEIFQV LYEEATASYK EEIVHQLPSN DATA SEQUENCE KPEELENNVD QILKWIEQWI KDHNS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 P HA 0.000 nan 4.420 nan 0.000 0.216 -2 P C 0.000 177.262 177.300 -0.064 0.000 1.155 -2 P CA 0.000 63.085 63.100 -0.025 0.000 0.800 -2 P CB 0.000 31.679 31.700 -0.035 0.000 0.726 -1 E N 0.552 120.665 120.200 -0.146 0.000 2.481 -1 E HA 0.092 4.441 4.350 -0.002 0.000 0.263 -1 E C -0.277 176.173 176.600 -0.249 0.000 0.992 -1 E CA 0.417 56.585 56.400 -0.386 0.000 0.938 -1 E CB 0.003 29.349 29.700 -0.590 0.000 0.933 -1 E HN 0.127 nan 8.360 nan 0.000 0.453 0 F N -0.113 119.844 119.950 0.013 0.000 3.048 0 F HA -0.282 4.244 4.527 -0.002 0.000 0.287 0 F C 0.082 175.895 175.800 0.021 0.000 0.796 0 F CA 0.535 58.544 58.000 0.015 0.000 1.111 0 F CB -1.460 37.545 39.000 0.010 0.000 1.320 0 F HN 0.407 nan 8.300 nan 0.000 0.430 1 M N 0.557 120.231 119.600 0.123 0.000 2.300 1 M HA 0.445 4.924 4.480 -0.002 0.000 0.348 1 M C 0.029 176.392 176.300 0.106 0.000 1.151 1 M CA -0.884 54.480 55.300 0.106 0.000 1.046 1 M CB 1.415 34.063 32.600 0.080 0.000 1.647 1 M HN 0.012 nan 8.290 nan 0.000 0.451 2 L N 4.198 125.502 121.223 0.134 0.000 2.360 2 L HA 0.345 4.684 4.340 -0.002 0.000 0.276 2 L C -0.775 176.267 176.870 0.287 0.000 1.121 2 L CA 0.511 55.465 54.840 0.189 0.000 0.845 2 L CB 0.125 42.296 42.059 0.187 0.000 1.143 2 L HN 0.527 nan 8.230 nan 0.000 0.452 3 L N 6.756 128.082 121.223 0.171 0.000 2.362 3 L HA 0.642 4.981 4.340 -0.002 0.000 0.271 3 L C -2.205 174.431 176.870 -0.389 0.000 1.002 3 L CA -1.927 52.919 54.840 0.010 0.000 0.818 3 L CB 2.035 44.080 42.059 -0.024 0.000 1.298 3 L HN 0.457 nan 8.230 nan 0.000 0.420 4 P HA 0.217 nan 4.420 nan 0.000 0.278 4 P C -1.452 175.670 177.300 -0.297 0.000 1.258 4 P CA -0.606 61.744 63.100 -1.250 0.000 0.811 4 P CB 0.930 31.682 31.700 -1.580 0.000 1.063 5 N N 0.687 119.462 118.700 0.125 0.000 2.361 5 N HA 0.507 5.246 4.740 -0.002 0.000 0.302 5 N C -0.476 175.170 175.510 0.227 0.000 1.074 5 N CA -0.401 52.727 53.050 0.129 0.000 0.850 5 N CB 1.319 39.804 38.487 -0.003 0.000 1.228 5 N HN 0.347 nan 8.380 nan 0.000 0.491 6 I N 1.579 122.263 120.570 0.191 0.000 2.498 6 I HA 0.280 4.448 4.170 -0.002 0.000 0.290 6 I C -0.845 175.193 176.117 -0.131 0.000 1.032 6 I CA -0.938 60.385 61.300 0.038 0.000 1.073 6 I CB 2.221 40.255 38.000 0.056 0.000 1.251 6 I HN 0.169 nan 8.210 nan 0.000 0.426 7 L N 7.729 128.602 121.223 -0.582 0.000 2.282 7 L HA 0.555 4.894 4.340 -0.002 0.000 0.288 7 L C -1.111 175.565 176.870 -0.323 0.000 1.033 7 L CA -0.093 54.225 54.840 -0.870 0.000 0.807 7 L CB 0.981 42.042 42.059 -1.663 0.000 1.209 7 L HN 0.422 nan 8.230 nan 0.000 0.423 8 L N 5.374 126.509 121.223 -0.146 0.000 2.280 8 L HA 0.615 4.953 4.340 -0.002 0.000 0.287 8 L C 0.141 177.018 176.870 0.012 0.000 1.023 8 L CA -0.234 54.608 54.840 0.002 0.000 0.819 8 L CB 1.492 43.586 42.059 0.058 0.000 1.212 8 L HN 0.665 nan 8.230 nan 0.000 0.420 9 T N 1.508 116.078 114.554 0.027 0.000 2.838 9 T HA 0.918 5.267 4.350 -0.002 0.000 0.292 9 T C -0.507 174.233 174.700 0.068 0.000 1.113 9 T CA 0.122 62.252 62.100 0.052 0.000 1.008 9 T CB 2.091 70.985 68.868 0.043 0.000 1.259 9 T HN 0.973 nan 8.240 nan 0.000 0.520 10 G N 0.803 109.648 108.800 0.075 0.000 2.357 10 G HA2 0.195 4.154 3.960 -0.002 0.000 0.643 10 G HA3 0.195 4.154 3.960 -0.002 0.000 0.643 10 G C -0.562 174.370 174.900 0.053 0.000 1.358 10 G CA -0.364 44.777 45.100 0.069 0.000 0.986 10 G HN 0.859 nan 8.290 nan 0.000 0.620 11 T N 2.879 117.447 114.554 0.023 0.000 2.946 11 T HA 0.382 4.731 4.350 -0.002 0.000 0.312 11 T C -2.007 172.685 174.700 -0.014 0.000 1.066 11 T CA 0.316 62.403 62.100 -0.022 0.000 1.138 11 T CB 0.631 69.480 68.868 -0.032 0.000 1.014 11 T HN 0.456 nan 8.240 nan 0.000 0.544 12 P HA 0.139 nan 4.420 nan 0.000 0.263 12 P C 1.072 178.368 177.300 -0.007 0.000 1.175 12 P CA 1.134 64.239 63.100 0.009 0.000 0.761 12 P CB 0.140 31.859 31.700 0.032 0.000 0.794 13 G N 1.473 110.265 108.800 -0.014 0.000 2.217 13 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.246 13 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.246 13 G C 0.874 175.751 174.900 -0.038 0.000 0.990 13 G CA 0.279 45.345 45.100 -0.056 0.000 0.627 13 G HN 0.521 nan 8.290 nan 0.000 0.522 14 V N -1.891 118.014 119.914 -0.016 0.000 2.667 14 V HA 0.476 4.595 4.120 -0.002 0.000 0.252 14 V C 1.986 178.071 176.094 -0.016 0.000 1.065 14 V CA 2.108 64.400 62.300 -0.014 0.000 1.083 14 V CB -0.331 31.491 31.823 -0.002 0.000 0.692 14 V HN 2.300 nan 8.190 nan 0.000 0.468 15 G N -0.267 108.528 108.800 -0.008 0.000 2.155 15 G HA2 -0.161 3.798 3.960 -0.002 0.000 0.130 15 G HA3 -0.161 3.798 3.960 -0.002 0.000 0.130 15 G C 0.505 175.402 174.900 -0.004 0.000 1.027 15 G CA 0.179 45.270 45.100 -0.016 0.000 0.705 15 G HN 0.452 nan 8.290 nan 0.000 0.496 16 K N -0.072 120.344 120.400 0.027 0.000 2.032 16 K HA -0.082 4.237 4.320 -0.002 0.000 0.209 16 K C 2.501 179.147 176.600 0.076 0.000 1.048 16 K CA 1.976 58.299 56.287 0.059 0.000 0.927 16 K CB -0.272 32.287 32.500 0.098 0.000 0.712 16 K HN 0.304 nan 8.250 nan 0.000 0.441 17 T N 0.682 115.284 114.554 0.080 0.000 2.777 17 T HA -0.099 4.250 4.350 -0.002 0.000 0.266 17 T C 1.970 176.612 174.700 -0.097 0.000 1.040 17 T CA 1.667 63.801 62.100 0.056 0.000 1.141 17 T CB -0.350 68.577 68.868 0.099 0.000 0.868 17 T HN 0.271 nan 8.240 nan 0.000 0.444 18 T N 2.592 117.107 114.554 -0.065 0.000 2.684 18 T HA -0.075 4.273 4.350 -0.002 0.000 0.267 18 T C 1.898 176.529 174.700 -0.114 0.000 1.036 18 T CA 1.065 63.110 62.100 -0.091 0.000 1.148 18 T CB -0.498 68.333 68.868 -0.062 0.000 0.863 18 T HN 0.125 nan 8.240 nan 0.000 0.436 19 L N 1.365 122.535 121.223 -0.089 0.000 2.027 19 L HA 0.156 4.495 4.340 -0.002 0.000 0.206 19 L C 2.594 179.397 176.870 -0.112 0.000 1.074 19 L CA 2.100 56.882 54.840 -0.097 0.000 0.745 19 L CB -1.268 40.737 42.059 -0.090 0.000 0.898 19 L HN 0.282 nan 8.230 nan 0.000 0.433 20 G N -0.646 108.095 108.800 -0.098 0.000 2.446 20 G HA2 -0.278 3.680 3.960 -0.002 0.000 0.217 20 G HA3 -0.278 3.680 3.960 -0.002 0.000 0.217 20 G C 1.690 176.374 174.900 -0.359 0.000 1.168 20 G CA 0.937 45.987 45.100 -0.084 0.000 0.771 20 G HN 0.425 nan 8.290 nan 0.000 0.551 21 K N 0.009 120.036 120.400 -0.622 0.000 2.097 21 K HA -0.010 4.309 4.320 -0.002 0.000 0.205 21 K C 2.358 178.807 176.600 -0.252 0.000 1.050 21 K CA 1.046 56.991 56.287 -0.569 0.000 0.938 21 K CB -0.092 32.101 32.500 -0.513 0.000 0.718 21 K HN 0.397 nan 8.250 nan 0.000 0.442 22 E N 1.090 121.177 120.200 -0.187 0.000 2.072 22 E HA -0.129 4.220 4.350 -0.002 0.000 0.191 22 E C 2.012 178.562 176.600 -0.083 0.000 0.985 22 E CA 0.596 56.928 56.400 -0.114 0.000 0.801 22 E CB 0.103 29.744 29.700 -0.098 0.000 0.750 22 E HN 0.195 nan 8.360 nan 0.000 0.452 23 L N 0.221 121.394 121.223 -0.082 0.000 2.046 23 L HA -0.190 4.149 4.340 -0.002 0.000 0.208 23 L C 2.556 179.417 176.870 -0.015 0.000 1.077 23 L CA 1.138 55.953 54.840 -0.042 0.000 0.747 23 L CB -0.377 41.664 42.059 -0.030 0.000 0.896 23 L HN 0.222 nan 8.230 nan 0.000 0.432 24 A N -0.181 122.628 122.820 -0.017 0.000 1.898 24 A HA -0.217 4.102 4.320 -0.002 0.000 0.216 24 A C 2.496 180.078 177.584 -0.003 0.000 1.181 24 A CA 1.872 53.919 52.037 0.016 0.000 0.620 24 A CB -0.687 18.347 19.000 0.056 0.000 0.819 24 A HN 0.545 nan 8.150 nan 0.000 0.442 25 S N -0.020 115.662 115.700 -0.029 0.000 2.382 25 S HA -0.150 4.319 4.470 -0.002 0.000 0.228 25 S C 1.579 176.169 174.600 -0.016 0.000 1.027 25 S CA 1.606 59.791 58.200 -0.025 0.000 0.991 25 S CB -0.310 62.866 63.200 -0.041 0.000 0.823 25 S HN 0.605 nan 8.310 nan 0.000 0.469 26 K N 0.908 121.298 120.400 -0.016 0.000 2.374 26 K HA 0.227 4.546 4.320 -0.002 0.000 0.196 26 K C 1.486 178.089 176.600 0.004 0.000 1.023 26 K CA 0.591 56.873 56.287 -0.009 0.000 1.103 26 K CB 0.415 32.906 32.500 -0.015 0.000 0.848 26 K HN 0.605 nan 8.250 nan 0.000 0.528 27 S N -1.946 113.759 115.700 0.010 0.000 2.628 27 S HA 0.195 4.664 4.470 -0.002 0.000 0.246 27 S C 1.453 176.063 174.600 0.017 0.000 1.062 27 S CA 0.254 58.467 58.200 0.021 0.000 1.028 27 S CB 0.785 64.006 63.200 0.036 0.000 0.985 27 S HN 0.269 nan 8.310 nan 0.000 0.551 28 G N 1.279 110.086 108.800 0.012 0.000 2.184 28 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.264 28 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.264 28 G C -0.066 174.840 174.900 0.010 0.000 0.975 28 G CA 0.485 45.590 45.100 0.009 0.000 0.642 28 G HN 0.500 nan 8.290 nan 0.000 0.536 29 L N 0.468 121.702 121.223 0.018 0.000 2.467 29 L HA 0.460 4.798 4.340 -0.002 0.000 0.270 29 L C 0.968 177.855 176.870 0.029 0.000 1.205 29 L CA 0.168 55.018 54.840 0.016 0.000 0.828 29 L CB 0.685 42.760 42.059 0.027 0.000 1.101 29 L HN 0.346 nan 8.230 nan 0.000 0.479 30 K N 1.893 122.299 120.400 0.011 0.000 2.322 30 K HA 0.121 4.440 4.320 -0.002 0.000 0.283 30 K C -1.146 175.491 176.600 0.061 0.000 1.042 30 K CA -0.179 56.120 56.287 0.019 0.000 0.958 30 K CB 0.339 32.819 32.500 -0.034 0.000 0.984 30 K HN 0.482 nan 8.250 nan 0.000 0.473 31 Y N 5.309 125.591 120.300 -0.029 0.000 2.330 31 Y HA 0.470 5.020 4.550 -0.001 0.000 0.336 31 Y C -1.006 174.882 175.900 -0.021 0.000 1.036 31 Y CA -0.798 57.290 58.100 -0.020 0.000 1.125 31 Y CB 0.756 39.210 38.460 -0.010 0.000 1.194 31 Y HN 0.476 nan 8.280 nan 0.000 0.469 32 I N 6.958 127.081 120.570 -0.745 0.000 2.439 32 I HA 0.181 4.350 4.170 -0.002 0.000 0.285 32 I C -0.826 174.822 176.117 -0.782 0.000 1.021 32 I CA -0.795 60.123 61.300 -0.636 0.000 1.091 32 I CB 1.385 39.195 38.000 -0.316 0.000 1.242 32 I HN 0.658 nan 8.210 nan 0.000 0.439 33 N N 5.894 124.200 118.700 -0.657 0.000 2.420 33 N HA 0.141 4.880 4.740 -0.002 0.000 0.249 33 N C 0.734 176.209 175.510 -0.058 0.000 1.033 33 N CA -0.030 52.871 53.050 -0.248 0.000 0.944 33 N CB 1.876 40.364 38.487 0.001 0.000 1.113 33 N HN 0.381 nan 8.380 nan 0.000 0.502 34 V N 4.038 123.972 119.914 0.034 0.000 2.343 34 V HA -0.162 3.957 4.120 -0.002 0.000 0.247 34 V C 2.367 178.489 176.094 0.046 0.000 1.051 34 V CA 2.291 64.603 62.300 0.020 0.000 1.036 34 V CB -0.872 30.924 31.823 -0.045 0.000 0.654 34 V HN 0.797 nan 8.190 nan 0.000 0.451 35 G N -0.216 108.703 108.800 0.199 0.000 2.446 35 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.217 35 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.217 35 G C 1.242 176.234 174.900 0.154 0.000 1.168 35 G CA 1.145 46.384 45.100 0.232 0.000 0.771 35 G HN 0.506 nan 8.290 nan 0.000 0.551 36 D N 0.048 120.521 120.400 0.121 0.000 2.117 36 D HA -0.089 4.550 4.640 -0.002 0.000 0.197 36 D C 2.390 178.712 176.300 0.038 0.000 0.987 36 D CA 0.607 54.661 54.000 0.089 0.000 0.829 36 D CB -0.368 40.483 40.800 0.086 0.000 0.961 36 D HN 0.270 nan 8.370 nan 0.000 0.460 37 L N 0.866 122.089 121.223 0.000 0.000 2.046 37 L HA -0.082 4.257 4.340 -0.002 0.000 0.208 37 L C 2.114 178.936 176.870 -0.079 0.000 1.077 37 L CA 1.845 56.662 54.840 -0.039 0.000 0.747 37 L CB -0.645 41.382 42.059 -0.053 0.000 0.896 37 L HN -0.022 nan 8.230 nan 0.000 0.432 38 A N -0.409 122.347 122.820 -0.107 0.000 1.933 38 A HA -0.257 4.062 4.320 -0.002 0.000 0.218 38 A C 2.505 179.849 177.584 -0.399 0.000 1.175 38 A CA 1.869 53.731 52.037 -0.292 0.000 0.628 38 A CB -0.642 18.201 19.000 -0.262 0.000 0.814 38 A HN 0.531 nan 8.150 nan 0.000 0.444 39 R N -0.536 119.922 120.500 -0.070 0.000 2.062 39 R HA -0.121 4.217 4.340 -0.002 0.000 0.231 39 R C 2.064 178.382 176.300 0.029 0.000 1.136 39 R CA 1.577 57.737 56.100 0.100 0.000 0.948 39 R CB -0.199 30.207 30.300 0.177 0.000 0.845 39 R HN 0.438 nan 8.270 nan 0.000 0.430 40 E N 0.436 120.638 120.200 0.004 0.000 2.077 40 E HA -0.159 4.190 4.350 -0.002 0.000 0.193 40 E C 1.398 177.984 176.600 -0.024 0.000 0.989 40 E CA 1.100 57.501 56.400 0.002 0.000 0.800 40 E CB 0.066 29.767 29.700 0.002 0.000 0.746 40 E HN 0.402 nan 8.360 nan 0.000 0.452 41 E N 0.281 120.441 120.200 -0.067 0.000 2.474 41 E HA 0.035 4.384 4.350 -0.002 0.000 0.195 41 E C -0.222 176.310 176.600 -0.112 0.000 1.039 41 E CA -0.075 56.280 56.400 -0.075 0.000 0.881 41 E CB 0.265 29.920 29.700 -0.075 0.000 0.970 41 E HN 0.236 nan 8.360 nan 0.000 0.486 42 Q N 0.217 119.919 119.800 -0.164 0.000 2.463 42 Q HA -0.175 4.164 4.340 -0.002 0.000 0.299 42 Q C -0.411 175.414 176.000 -0.292 0.000 1.353 42 Q CA 0.279 55.976 55.803 -0.176 0.000 0.828 42 Q CB -2.134 26.603 28.738 -0.000 0.000 1.157 42 Q HN 0.268 nan 8.270 nan 0.000 0.436 43 L N 1.404 122.302 121.223 -0.541 0.000 2.536 43 L HA 0.324 4.663 4.340 -0.002 0.000 0.242 43 L C -0.522 176.091 176.870 -0.429 0.000 1.280 43 L CA -0.214 54.400 54.840 -0.377 0.000 1.221 43 L CB -0.335 41.559 42.059 -0.274 0.000 1.449 43 L HN 0.141 nan 8.230 nan 0.000 0.405 44 Y N -0.444 119.857 120.300 0.002 0.000 2.499 44 Y HA 0.549 5.097 4.550 -0.002 0.000 0.347 44 Y C -0.236 175.666 175.900 0.005 0.000 0.987 44 Y CA -1.648 56.455 58.100 0.004 0.000 1.044 44 Y CB 1.877 40.355 38.460 0.030 0.000 1.245 44 Y HN 0.098 nan 8.280 nan 0.000 0.461 45 D N 1.183 121.688 120.400 0.174 0.000 2.479 45 D HA 0.499 5.138 4.640 -0.002 0.000 0.246 45 D C -0.225 176.124 176.300 0.081 0.000 1.336 45 D CA 0.524 54.582 54.000 0.097 0.000 0.967 45 D CB 1.164 41.991 40.800 0.045 0.000 1.275 45 D HN 0.916 nan 8.370 nan 0.000 0.577 46 G N 2.162 111.016 108.800 0.090 0.000 2.699 46 G HA2 -0.041 3.918 3.960 -0.002 0.000 0.686 46 G HA3 -0.041 3.918 3.960 -0.002 0.000 0.686 46 G C -1.690 173.281 174.900 0.120 0.000 1.301 46 G CA -0.766 44.386 45.100 0.088 0.000 0.816 46 G HN 0.465 nan 8.290 nan 0.000 0.595 47 Y N 1.124 121.417 120.300 -0.011 0.000 2.376 47 Y HA 0.582 5.131 4.550 -0.002 0.000 0.340 47 Y C -0.148 175.742 175.900 -0.016 0.000 0.965 47 Y CA -0.865 57.219 58.100 -0.027 0.000 1.078 47 Y CB 1.933 40.372 38.460 -0.035 0.000 1.193 47 Y HN 0.634 nan 8.280 nan 0.000 0.452 48 D N 5.409 125.521 120.400 -0.480 0.000 2.339 48 D HA 0.063 4.702 4.640 -0.002 0.000 0.241 48 D C 0.388 176.516 176.300 -0.287 0.000 1.183 48 D CA 0.248 54.077 54.000 -0.284 0.000 0.859 48 D CB 1.099 41.791 40.800 -0.180 0.000 1.067 48 D HN 0.841 nan 8.370 nan 0.000 0.484 49 E N 2.680 122.844 120.200 -0.060 0.000 2.047 49 E HA -0.174 4.175 4.350 -0.002 0.000 0.191 49 E C 1.352 177.920 176.600 -0.053 0.000 0.987 49 E CA 0.712 57.134 56.400 0.037 0.000 0.799 49 E CB 0.320 30.042 29.700 0.037 0.000 0.752 49 E HN 0.633 nan 8.360 nan 0.000 0.449 50 E N 0.070 120.161 120.200 -0.181 0.000 2.046 50 E HA -0.148 4.200 4.350 -0.002 0.000 0.190 50 E C 1.504 177.967 176.600 -0.227 0.000 0.982 50 E CA 0.842 57.082 56.400 -0.267 0.000 0.800 50 E CB 0.099 29.518 29.700 -0.469 0.000 0.756 50 E HN 0.253 nan 8.360 nan 0.000 0.449 51 Y N 0.647 120.879 120.300 -0.114 0.000 2.523 51 Y HA 0.116 4.665 4.550 -0.002 0.000 0.279 51 Y C -0.141 175.650 175.900 -0.181 0.000 1.139 51 Y CA 0.305 58.318 58.100 -0.145 0.000 1.296 51 Y CB 0.024 38.391 38.460 -0.155 0.000 1.045 51 Y HN -0.002 nan 8.280 nan 0.000 0.538 52 D N -0.254 120.091 120.400 -0.092 0.000 3.278 52 D HA -0.139 4.500 4.640 -0.002 0.000 0.233 52 D C -0.986 175.164 176.300 -0.249 0.000 1.149 52 D CA 1.052 54.973 54.000 -0.131 0.000 0.957 52 D CB -0.912 39.929 40.800 0.068 0.000 0.913 52 D HN 0.416 nan 8.370 nan 0.000 0.409 53 C N -0.755 118.126 119.300 -0.699 0.000 3.292 53 C HA 0.627 5.086 4.460 -0.002 0.000 0.368 53 C C -2.884 171.710 174.990 -0.660 0.000 1.141 53 C CA -1.800 56.941 59.018 -0.461 0.000 1.194 53 C CB 1.257 28.858 27.740 -0.232 0.000 1.533 53 C HN 0.120 nan 8.230 nan 0.000 0.532 54 P HA 0.315 nan 4.420 nan 0.000 0.267 54 P C -0.511 176.659 177.300 -0.217 0.000 1.200 54 P CA 0.356 63.262 63.100 -0.323 0.000 0.772 54 P CB 0.354 31.585 31.700 -0.783 0.000 0.855 55 I N 2.719 123.255 120.570 -0.057 0.000 2.342 55 I HA 0.139 4.308 4.170 -0.002 0.000 0.291 55 I C 0.588 176.801 176.117 0.160 0.000 1.010 55 I CA -0.954 60.365 61.300 0.031 0.000 1.308 55 I CB 0.769 38.776 38.000 0.012 0.000 1.400 55 I HN 0.214 nan 8.210 nan 0.000 0.488 56 L N 6.576 127.891 121.223 0.153 0.000 2.540 56 L HA 0.005 4.344 4.340 -0.002 0.000 0.276 56 L C 0.320 177.162 176.870 -0.047 0.000 1.212 56 L CA 0.623 55.524 54.840 0.102 0.000 0.893 56 L CB 0.064 42.116 42.059 -0.011 0.000 1.138 56 L HN 0.503 nan 8.230 nan 0.000 0.491 57 D N 4.316 124.682 120.400 -0.058 0.000 2.402 57 D HA 0.032 4.670 4.640 -0.002 0.000 0.235 57 D C 0.853 177.038 176.300 -0.192 0.000 1.226 57 D CA 0.117 54.056 54.000 -0.102 0.000 0.918 57 D CB 0.627 41.394 40.800 -0.055 0.000 1.043 57 D HN 0.705 nan 8.370 nan 0.000 0.506 58 E N 1.862 121.869 120.200 -0.322 0.000 2.051 58 E HA -0.174 4.175 4.350 -0.002 0.000 0.192 58 E C 0.929 177.437 176.600 -0.154 0.000 0.991 58 E CA 0.942 57.024 56.400 -0.529 0.000 0.799 58 E CB 0.291 29.459 29.700 -0.887 0.000 0.748 58 E HN 0.463 nan 8.360 nan 0.000 0.449 59 D N 0.314 120.661 120.400 -0.088 0.000 2.123 59 D HA -0.139 4.500 4.640 -0.002 0.000 0.196 59 D C 1.924 178.239 176.300 0.024 0.000 0.992 59 D CA 1.025 55.020 54.000 -0.008 0.000 0.833 59 D CB -0.134 40.655 40.800 -0.017 0.000 0.954 59 D HN 0.080 nan 8.370 nan 0.000 0.455 60 R N 0.139 120.636 120.500 -0.004 0.000 2.092 60 R HA -0.021 4.318 4.340 -0.002 0.000 0.231 60 R C 2.364 178.688 176.300 0.040 0.000 1.119 60 R CA 0.393 56.497 56.100 0.007 0.000 0.970 60 R CB -0.289 29.996 30.300 -0.026 0.000 0.864 60 R HN 0.083 nan 8.270 nan 0.000 0.440 61 V N 0.611 120.556 119.914 0.052 0.000 2.287 61 V HA -0.237 3.882 4.120 -0.002 0.000 0.248 61 V C 2.342 178.615 176.094 0.298 0.000 1.053 61 V CA 1.673 64.060 62.300 0.146 0.000 1.027 61 V CB -0.282 31.648 31.823 0.179 0.000 0.646 61 V HN 0.119 nan 8.190 nan 0.000 0.447 62 V N 0.171 120.282 119.914 0.329 0.000 2.295 62 V HA -0.274 3.845 4.120 -0.002 0.000 0.246 62 V C 2.283 178.576 176.094 0.333 0.000 1.049 62 V CA 2.299 64.831 62.300 0.387 0.000 1.024 62 V CB -0.763 31.154 31.823 0.156 0.000 0.648 62 V HN 0.552 nan 8.190 nan 0.000 0.447 63 D N -0.376 120.132 120.400 0.181 0.000 2.123 63 D HA -0.191 4.447 4.640 -0.002 0.000 0.196 63 D C 2.176 178.539 176.300 0.106 0.000 0.992 63 D CA 1.498 55.572 54.000 0.124 0.000 0.833 63 D CB -0.206 40.636 40.800 0.069 0.000 0.954 63 D HN 0.522 nan 8.370 nan 0.000 0.455 64 E N 0.112 120.368 120.200 0.094 0.000 2.110 64 E HA -0.069 4.280 4.350 -0.002 0.000 0.193 64 E C 1.890 178.502 176.600 0.021 0.000 0.988 64 E CA 0.798 57.224 56.400 0.043 0.000 0.804 64 E CB -0.099 29.616 29.700 0.024 0.000 0.745 64 E HN 0.262 nan 8.360 nan 0.000 0.458 65 L N -0.264 120.993 121.223 0.058 0.000 2.513 65 L HA 0.107 4.446 4.340 -0.002 0.000 0.222 65 L C 1.690 178.437 176.870 -0.206 0.000 1.096 65 L CA 0.383 55.155 54.840 -0.113 0.000 0.857 65 L CB -0.008 41.925 42.059 -0.210 0.000 1.026 65 L HN 0.134 nan 8.230 nan 0.000 0.469 66 D N 0.785 121.225 120.400 0.066 0.000 2.104 66 D HA -0.218 4.421 4.640 -0.002 0.000 0.194 66 D C 1.869 178.138 176.300 -0.051 0.000 0.994 66 D CA 1.457 55.541 54.000 0.141 0.000 0.830 66 D CB 0.204 41.185 40.800 0.302 0.000 0.959 66 D HN 0.089 nan 8.370 nan 0.000 0.452 67 N N 0.050 118.725 118.700 -0.041 0.000 2.104 67 N HA -0.169 4.570 4.740 -0.002 0.000 0.190 67 N C 1.667 177.106 175.510 -0.118 0.000 1.024 67 N CA 0.784 53.801 53.050 -0.056 0.000 0.853 67 N CB -0.401 38.065 38.487 -0.035 0.000 1.008 67 N HN 0.414 nan 8.380 nan 0.000 0.424 68 Q N -0.476 119.221 119.800 -0.172 0.000 2.084 68 Q HA -0.037 4.302 4.340 -0.002 0.000 0.202 68 Q C 1.692 177.514 176.000 -0.296 0.000 0.978 68 Q CA 1.113 56.791 55.803 -0.209 0.000 0.844 68 Q CB 0.084 28.691 28.738 -0.220 0.000 0.898 68 Q HN 0.210 nan 8.270 nan 0.000 0.426 69 M N -0.126 119.180 119.600 -0.490 0.000 2.117 69 M HA -0.147 4.332 4.480 -0.002 0.000 0.262 69 M C 1.989 178.067 176.300 -0.371 0.000 1.065 69 M CA 1.581 56.476 55.300 -0.675 0.000 1.114 69 M CB -0.920 30.747 32.600 -1.555 0.000 1.361 69 M HN 0.185 nan 8.290 nan 0.000 0.408 70 R N 0.190 120.554 120.500 -0.227 0.000 2.105 70 R HA -0.161 4.178 4.340 -0.002 0.000 0.239 70 R C 2.032 178.301 176.300 -0.051 0.000 1.135 70 R CA 1.407 57.462 56.100 -0.075 0.000 0.967 70 R CB -0.236 30.052 30.300 -0.019 0.000 0.861 70 R HN 0.521 nan 8.270 nan 0.000 0.442 71 E N -0.508 119.642 120.200 -0.082 0.000 2.285 71 E HA 0.048 4.397 4.350 -0.002 0.000 0.194 71 E C 0.592 177.161 176.600 -0.052 0.000 0.997 71 E CA 0.404 56.770 56.400 -0.056 0.000 0.845 71 E CB 0.279 29.936 29.700 -0.071 0.000 0.782 71 E HN 0.431 nan 8.360 nan 0.000 0.491 72 G N -0.712 108.035 108.800 -0.089 0.000 2.746 72 G HA2 0.038 3.997 3.960 -0.002 0.000 0.685 72 G HA3 0.038 3.997 3.960 -0.002 0.000 0.685 72 G C 0.431 175.275 174.900 -0.093 0.000 1.350 72 G CA -0.517 44.538 45.100 -0.075 0.000 0.837 72 G HN 0.698 nan 8.290 nan 0.000 0.564 73 G N -2.291 106.449 108.800 -0.101 0.000 2.248 73 G HA2 0.226 4.185 3.960 -0.002 0.000 0.263 73 G HA3 0.226 4.185 3.960 -0.002 0.000 0.263 73 G C 0.080 174.939 174.900 -0.069 0.000 1.082 73 G CA 0.683 45.736 45.100 -0.079 0.000 0.863 73 G HN 1.955 nan 8.290 nan 0.000 0.495 74 V N 0.560 120.426 119.914 -0.081 0.000 2.588 74 V HA 0.645 4.764 4.120 -0.002 0.000 0.304 74 V C 0.402 176.486 176.094 -0.017 0.000 1.042 74 V CA -0.932 61.318 62.300 -0.084 0.000 0.877 74 V CB 2.082 33.791 31.823 -0.189 0.000 0.996 74 V HN 0.324 nan 8.190 nan 0.000 0.425 75 I N 4.593 125.169 120.570 0.011 0.000 2.330 75 I HA 0.437 4.606 4.170 -0.002 0.000 0.289 75 I C -0.431 175.682 176.117 -0.007 0.000 1.001 75 I CA -0.564 60.771 61.300 0.058 0.000 1.193 75 I CB 1.662 39.745 38.000 0.139 0.000 1.345 75 I HN 0.291 nan 8.210 nan 0.000 0.461 76 V N 5.073 124.979 119.914 -0.014 0.000 2.472 76 V HA 0.346 4.465 4.120 -0.002 0.000 0.290 76 V C -0.410 175.652 176.094 -0.053 0.000 1.037 76 V CA -0.431 61.819 62.300 -0.084 0.000 0.908 76 V CB 1.935 33.741 31.823 -0.027 0.000 0.985 76 V HN 0.657 nan 8.190 nan 0.000 0.454 77 D N 3.511 123.901 120.400 -0.016 0.000 2.471 77 D HA 0.428 5.067 4.640 -0.002 0.000 0.245 77 D C -1.410 175.043 176.300 0.255 0.000 1.116 77 D CA -0.256 53.817 54.000 0.120 0.000 0.853 77 D CB 1.084 42.012 40.800 0.212 0.000 1.123 77 D HN 0.531 nan 8.370 nan 0.000 0.540 78 Y N 3.080 123.442 120.300 0.103 0.000 2.558 78 Y HA 0.146 4.695 4.550 -0.002 0.000 0.333 78 Y C 1.170 177.126 175.900 0.092 0.000 1.125 78 Y CA -0.793 57.378 58.100 0.119 0.000 1.039 78 Y CB 1.393 40.005 38.460 0.253 0.000 1.331 78 Y HN 0.480 nan 8.280 nan 0.000 0.456 79 H N 1.643 120.390 119.070 -0.537 0.000 2.457 79 H HA 0.144 4.699 4.556 -0.002 0.000 0.294 79 H C 0.507 175.683 175.328 -0.254 0.000 1.064 79 H CA 0.966 56.803 56.048 -0.351 0.000 1.330 79 H CB 0.321 29.871 29.762 -0.353 0.000 1.395 79 H HN 0.596 nan 8.280 nan 0.000 0.541 80 G N -0.508 107.993 108.800 -0.499 0.000 2.735 80 G HA2 0.392 4.350 3.960 -0.002 0.000 0.301 80 G HA3 0.392 4.350 3.960 -0.002 0.000 0.301 80 G C 0.168 175.107 174.900 0.066 0.000 1.279 80 G CA -0.146 44.930 45.100 -0.040 0.000 1.019 80 G HN 0.599 nan 8.290 nan 0.000 0.497 81 C N -2.079 117.202 119.300 -0.032 0.000 4.202 81 C HA 0.242 4.701 4.460 -0.002 0.000 0.333 81 C C 1.188 176.040 174.990 -0.229 0.000 2.116 81 C CA 0.548 59.503 59.018 -0.105 0.000 1.592 81 C CB -0.234 27.698 27.740 0.320 0.000 2.912 81 C HN 0.599 nan 8.230 nan 0.000 0.558 82 D N 2.629 122.937 120.400 -0.153 0.000 2.310 82 D HA -0.098 4.541 4.640 -0.002 0.000 0.212 82 D C 1.254 177.472 176.300 -0.137 0.000 0.965 82 D CA 1.176 55.112 54.000 -0.107 0.000 0.879 82 D CB -0.714 40.078 40.800 -0.014 0.000 0.921 82 D HN 0.669 nan 8.370 nan 0.000 0.510 83 F N -1.208 118.569 119.950 -0.288 0.000 2.749 83 F HA 0.387 4.913 4.527 -0.002 0.000 0.300 83 F C 0.271 175.904 175.800 -0.277 0.000 1.103 83 F CA -1.410 56.423 58.000 -0.277 0.000 1.342 83 F CB -0.814 38.026 39.000 -0.267 0.000 1.098 83 F HN -0.302 nan 8.300 nan 0.000 0.586 84 F N 2.955 122.528 119.950 -0.628 0.000 2.471 84 F HA 0.342 4.868 4.527 -0.002 0.000 0.353 84 F C -1.742 173.714 175.800 -0.573 0.000 1.113 84 F CA -2.334 55.281 58.000 -0.642 0.000 1.262 84 F CB -0.148 38.728 39.000 -0.207 0.000 1.146 84 F HN -0.245 nan 8.300 nan 0.000 0.578 85 P HA -0.056 nan 4.420 nan 0.000 0.265 85 P C 0.479 177.609 177.300 -0.284 0.000 1.193 85 P CA 0.270 63.038 63.100 -0.554 0.000 0.765 85 P CB 0.625 31.828 31.700 -0.828 0.000 0.823 86 E N 3.816 123.926 120.200 -0.150 0.000 2.160 86 E HA -0.258 4.091 4.350 -0.002 0.000 0.195 86 E C 1.732 178.410 176.600 0.131 0.000 0.991 86 E CA 0.929 57.335 56.400 0.010 0.000 0.810 86 E CB 0.045 29.679 29.700 -0.109 0.000 0.742 86 E HN 0.372 nan 8.360 nan 0.000 0.466 87 R N -0.443 120.064 120.500 0.012 0.000 2.193 87 R HA -0.151 4.187 4.340 -0.002 0.000 0.229 87 R C 1.620 177.927 176.300 0.011 0.000 1.110 87 R CA 1.207 57.324 56.100 0.028 0.000 0.988 87 R CB -0.573 29.749 30.300 0.036 0.000 0.871 87 R HN 0.205 nan 8.270 nan 0.000 0.458 88 W N 1.035 122.147 121.300 -0.315 0.000 2.363 88 W HA 0.052 4.711 4.660 -0.002 0.000 0.296 88 W C 0.198 176.198 176.519 -0.865 0.000 1.212 88 W CA 0.337 57.271 57.345 -0.684 0.000 1.260 88 W CB -0.409 28.379 29.460 -1.120 0.000 1.131 88 W HN -0.063 nan 8.180 nan 0.000 0.530 89 F N -0.434 119.494 119.950 -0.037 0.000 2.436 89 F HA 0.256 4.782 4.527 -0.001 0.000 0.340 89 F C 1.386 176.989 175.800 -0.329 0.000 1.113 89 F CA -1.023 56.833 58.000 -0.239 0.000 1.022 89 F CB 0.814 39.624 39.000 -0.316 0.000 1.128 89 F HN -0.130 nan 8.300 nan 0.000 0.466 90 H N 2.582 121.726 119.070 0.123 0.000 2.562 90 H HA 0.354 4.908 4.556 -0.002 0.000 0.267 90 H C 0.085 175.455 175.328 0.069 0.000 0.959 90 H CA 0.748 56.882 56.048 0.143 0.000 1.204 90 H CB 1.306 31.115 29.762 0.078 0.000 1.430 90 H HN 0.456 nan 8.280 nan 0.000 0.545 91 I N 0.359 120.866 120.570 -0.105 0.000 2.908 91 I HA 0.271 4.440 4.170 -0.002 0.000 0.300 91 I C -1.672 174.070 176.117 -0.624 0.000 1.385 91 I CA -0.782 60.238 61.300 -0.467 0.000 1.004 91 I CB 2.642 40.018 38.000 -1.040 0.000 1.309 91 I HN -0.316 nan 8.210 nan 0.000 0.449 92 V N 6.473 125.948 119.914 -0.732 0.000 2.525 92 V HA 0.491 4.610 4.120 -0.002 0.000 0.299 92 V C -1.088 174.630 176.094 -0.627 0.000 1.034 92 V CA -0.410 61.486 62.300 -0.674 0.000 0.863 92 V CB 1.677 33.124 31.823 -0.626 0.000 0.999 92 V HN 0.435 nan 8.190 nan 0.000 0.423 93 F N 3.376 123.213 119.950 -0.190 0.000 2.444 93 F HA 0.610 5.136 4.527 -0.001 0.000 0.342 93 F C 0.089 175.854 175.800 -0.058 0.000 1.121 93 F CA -0.970 56.976 58.000 -0.090 0.000 0.997 93 F CB 2.051 40.984 39.000 -0.111 0.000 1.130 93 F HN 0.189 nan 8.300 nan 0.000 0.454 94 V N 5.408 125.428 119.914 0.177 0.000 2.318 94 V HA 0.258 4.377 4.120 -0.002 0.000 0.271 94 V C -0.143 176.010 176.094 0.099 0.000 1.030 94 V CA -0.671 61.712 62.300 0.137 0.000 0.844 94 V CB 0.758 32.708 31.823 0.211 0.000 1.015 94 V HN 0.447 nan 8.190 nan 0.000 0.460 95 L N 6.584 127.848 121.223 0.069 0.000 2.380 95 L HA 0.505 4.844 4.340 -0.002 0.000 0.273 95 L C 0.488 177.364 176.870 0.011 0.000 1.138 95 L CA 0.451 55.308 54.840 0.027 0.000 0.832 95 L CB 0.372 42.437 42.059 0.011 0.000 1.124 95 L HN 0.482 nan 8.230 nan 0.000 0.454 96 R N 1.650 122.141 120.500 -0.014 0.000 2.599 96 R HA 0.714 5.053 4.340 -0.002 0.000 0.295 96 R C -1.007 175.278 176.300 -0.026 0.000 0.963 96 R CA -0.661 55.422 56.100 -0.027 0.000 0.883 96 R CB 1.950 32.214 30.300 -0.061 0.000 1.171 96 R HN 0.525 nan 8.270 nan 0.000 0.450 97 T N 1.321 115.862 114.554 -0.021 0.000 2.881 97 T HA 0.206 4.555 4.350 -0.002 0.000 0.290 97 T C -0.835 173.856 174.700 -0.015 0.000 1.000 97 T CA -0.849 61.239 62.100 -0.019 0.000 0.978 97 T CB 1.811 70.668 68.868 -0.019 0.000 0.997 97 T HN 0.270 nan 8.240 nan 0.000 0.443 98 D N 2.246 122.638 120.400 -0.014 0.000 2.525 98 D HA 0.030 4.669 4.640 -0.002 0.000 0.235 98 D C 1.377 177.676 176.300 -0.001 0.000 1.137 98 D CA 0.468 54.463 54.000 -0.009 0.000 0.868 98 D CB 0.851 41.645 40.800 -0.010 0.000 1.180 98 D HN 0.454 nan 8.370 nan 0.000 0.465 99 T N 1.693 116.247 114.554 -0.000 0.000 2.720 99 T HA -0.208 4.141 4.350 -0.002 0.000 0.268 99 T C 1.661 176.380 174.700 0.031 0.000 1.037 99 T CA 1.139 63.245 62.100 0.010 0.000 1.144 99 T CB -0.103 68.762 68.868 -0.005 0.000 0.864 99 T HN 0.339 nan 8.240 nan 0.000 0.444 100 N N 0.899 119.604 118.700 0.008 0.000 2.084 100 N HA -0.087 4.652 4.740 -0.002 0.000 0.190 100 N C 1.803 177.344 175.510 0.052 0.000 1.030 100 N CA 0.977 54.034 53.050 0.011 0.000 0.849 100 N CB -0.634 37.845 38.487 -0.014 0.000 1.012 100 N HN 0.213 nan 8.380 nan 0.000 0.423 101 V N 0.848 120.778 119.914 0.027 0.000 2.295 101 V HA -0.180 3.939 4.120 -0.002 0.000 0.246 101 V C 2.387 178.493 176.094 0.020 0.000 1.049 101 V CA 1.289 63.600 62.300 0.018 0.000 1.024 101 V CB -0.618 31.205 31.823 -0.001 0.000 0.648 101 V HN 0.285 nan 8.190 nan 0.000 0.447 102 L N -0.656 120.580 121.223 0.021 0.000 2.046 102 L HA -0.194 4.145 4.340 -0.002 0.000 0.208 102 L C 2.288 179.163 176.870 0.008 0.000 1.077 102 L CA 2.052 56.892 54.840 0.001 0.000 0.747 102 L CB -0.882 41.177 42.059 0.000 0.000 0.896 102 L HN 0.459 nan 8.230 nan 0.000 0.432 103 Y N 0.575 120.840 120.300 -0.058 0.000 2.128 103 Y HA -0.295 4.254 4.550 -0.002 0.000 0.284 103 Y C 2.433 178.293 175.900 -0.067 0.000 1.154 103 Y CA 2.304 60.370 58.100 -0.056 0.000 1.149 103 Y CB -0.100 38.336 38.460 -0.040 0.000 0.976 103 Y HN 0.361 nan 8.280 nan 0.000 0.505 104 E N -0.345 119.914 120.200 0.098 0.000 2.110 104 E HA -0.223 4.126 4.350 -0.002 0.000 0.193 104 E C 2.279 178.816 176.600 -0.105 0.000 0.988 104 E CA 1.120 57.525 56.400 0.009 0.000 0.804 104 E CB -0.134 29.594 29.700 0.047 0.000 0.745 104 E HN 0.515 nan 8.360 nan 0.000 0.458 105 R N 0.390 120.824 120.500 -0.110 0.000 2.073 105 R HA -0.089 4.250 4.340 -0.002 0.000 0.234 105 R C 2.434 178.574 176.300 -0.266 0.000 1.134 105 R CA 1.043 57.052 56.100 -0.151 0.000 0.952 105 R CB -0.235 29.992 30.300 -0.121 0.000 0.850 105 R HN 0.181 nan 8.270 nan 0.000 0.433 106 L N 0.148 121.161 121.223 -0.350 0.000 2.179 106 L HA -0.078 4.261 4.340 -0.002 0.000 0.208 106 L C 2.513 179.046 176.870 -0.561 0.000 1.096 106 L CA 0.934 55.417 54.840 -0.595 0.000 0.779 106 L CB -0.370 41.386 42.059 -0.505 0.000 0.922 106 L HN 0.294 nan 8.230 nan 0.000 0.443 107 E N 0.225 120.153 120.200 -0.454 0.000 2.077 107 E HA -0.201 4.148 4.350 -0.002 0.000 0.193 107 E C 1.909 178.380 176.600 -0.216 0.000 0.989 107 E CA 1.712 57.899 56.400 -0.356 0.000 0.800 107 E CB 0.124 29.588 29.700 -0.394 0.000 0.746 107 E HN 0.320 nan 8.360 nan 0.000 0.452 108 T N 0.643 115.079 114.554 -0.196 0.000 2.849 108 T HA -0.107 4.242 4.350 -0.002 0.000 0.270 108 T C 1.646 176.265 174.700 -0.135 0.000 1.066 108 T CA 0.992 63.013 62.100 -0.132 0.000 1.130 108 T CB -0.169 68.633 68.868 -0.110 0.000 0.864 108 T HN 0.180 nan 8.240 nan 0.000 0.481 109 R N 0.214 120.578 120.500 -0.226 0.000 2.280 109 R HA 0.111 4.450 4.340 -0.002 0.000 0.207 109 R C 1.810 178.084 176.300 -0.044 0.000 1.043 109 R CA 0.580 56.562 56.100 -0.198 0.000 1.006 109 R CB -0.098 29.909 30.300 -0.488 0.000 0.885 109 R HN 0.488 nan 8.270 nan 0.000 0.467 110 G N -0.003 108.774 108.800 -0.040 0.000 2.136 110 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.242 110 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.242 110 G C -0.276 174.717 174.900 0.155 0.000 0.989 110 G CA -0.339 44.788 45.100 0.045 0.000 0.682 110 G HN 0.182 nan 8.290 nan 0.000 0.522 111 Y N 1.751 122.004 120.300 -0.078 0.000 2.712 111 Y HA 0.239 4.788 4.550 -0.001 0.000 0.333 111 Y C 1.335 177.193 175.900 -0.071 0.000 1.225 111 Y CA -0.622 57.432 58.100 -0.077 0.000 1.499 111 Y CB 0.188 38.583 38.460 -0.110 0.000 1.288 111 Y HN 0.595 nan 8.280 nan 0.000 0.575 112 N N 0.870 119.616 118.700 0.078 0.000 2.327 112 N HA 0.004 4.743 4.740 -0.002 0.000 0.257 112 N C 0.939 176.474 175.510 0.041 0.000 1.281 112 N CA -0.217 52.858 53.050 0.041 0.000 0.942 112 N CB 0.231 38.730 38.487 0.020 0.000 1.199 112 N HN 0.692 nan 8.380 nan 0.000 0.532 113 E N -0.159 120.066 120.200 0.042 0.000 2.070 113 E HA -0.310 4.039 4.350 -0.002 0.000 0.197 113 E C 1.407 178.038 176.600 0.052 0.000 1.004 113 E CA 1.454 57.888 56.400 0.057 0.000 0.805 113 E CB -0.035 29.699 29.700 0.056 0.000 0.744 113 E HN 0.673 nan 8.360 nan 0.000 0.451 114 K N 0.654 121.075 120.400 0.035 0.000 2.057 114 K HA -0.194 4.125 4.320 -0.002 0.000 0.207 114 K C 2.244 178.861 176.600 0.029 0.000 1.049 114 K CA 1.562 57.870 56.287 0.035 0.000 0.931 114 K CB -0.018 32.500 32.500 0.030 0.000 0.714 114 K HN -0.069 nan 8.250 nan 0.000 0.440 115 K N 0.509 120.906 120.400 -0.006 0.000 2.062 115 K HA -0.055 4.264 4.320 -0.002 0.000 0.205 115 K C 2.122 178.721 176.600 -0.001 0.000 1.051 115 K CA 0.816 57.059 56.287 -0.074 0.000 0.941 115 K CB -0.007 32.350 32.500 -0.239 0.000 0.719 115 K HN 0.112 nan 8.250 nan 0.000 0.440 116 L N 0.539 121.803 121.223 0.069 0.000 2.012 116 L HA -0.234 4.105 4.340 -0.002 0.000 0.210 116 L C 2.369 179.283 176.870 0.073 0.000 1.073 116 L CA 1.749 56.635 54.840 0.077 0.000 0.748 116 L CB -0.583 41.477 42.059 0.002 0.000 0.891 116 L HN 0.307 nan 8.230 nan 0.000 0.431 117 T N -1.120 113.475 114.554 0.068 0.000 2.708 117 T HA -0.176 4.173 4.350 -0.002 0.000 0.266 117 T C 1.452 176.146 174.700 -0.010 0.000 1.037 117 T CA 1.425 63.553 62.100 0.046 0.000 1.146 117 T CB -0.266 68.632 68.868 0.049 0.000 0.865 117 T HN 0.335 nan 8.240 nan 0.000 0.435 118 D N 1.337 121.734 120.400 -0.006 0.000 2.116 118 D HA -0.096 4.542 4.640 -0.002 0.000 0.193 118 D C 2.149 178.385 176.300 -0.106 0.000 0.998 118 D CA 0.941 54.919 54.000 -0.037 0.000 0.836 118 D CB -0.410 40.381 40.800 -0.014 0.000 0.951 118 D HN 0.324 nan 8.370 nan 0.000 0.449 119 N N 0.311 118.961 118.700 -0.084 0.000 2.216 119 N HA -0.090 4.649 4.740 -0.002 0.000 0.183 119 N C 1.994 177.454 175.510 -0.083 0.000 1.017 119 N CA 0.260 53.259 53.050 -0.086 0.000 0.861 119 N CB -0.063 38.422 38.487 -0.003 0.000 0.986 119 N HN 0.124 nan 8.380 nan 0.000 0.428 120 I N 2.158 122.697 120.570 -0.051 0.000 2.315 120 I HA -0.215 3.953 4.170 -0.002 0.000 0.248 120 I C 2.321 178.327 176.117 -0.185 0.000 1.117 120 I CA 1.233 62.502 61.300 -0.051 0.000 1.404 120 I CB -0.144 37.893 38.000 0.063 0.000 1.071 120 I HN 0.115 nan 8.210 nan 0.000 0.419 121 Q N -1.274 118.346 119.800 -0.300 0.000 2.119 121 Q HA -0.246 4.093 4.340 -0.002 0.000 0.201 121 Q C 2.536 178.097 176.000 -0.732 0.000 0.972 121 Q CA 1.744 57.114 55.803 -0.722 0.000 0.847 121 Q CB -0.517 27.785 28.738 -0.726 0.000 0.903 121 Q HN 0.652 nan 8.270 nan 0.000 0.433 122 C N 1.055 120.152 119.300 -0.337 0.000 2.398 122 C HA -0.202 4.257 4.460 -0.002 0.000 0.276 122 C C 2.599 177.535 174.990 -0.090 0.000 1.222 122 C CA 1.603 60.524 59.018 -0.161 0.000 1.746 122 C CB -0.502 27.161 27.740 -0.129 0.000 2.039 122 C HN 0.551 nan 8.230 nan 0.000 0.470 123 E N 0.535 120.674 120.200 -0.102 0.000 2.047 123 E HA -0.090 4.259 4.350 -0.002 0.000 0.191 123 E C 1.851 178.443 176.600 -0.013 0.000 0.987 123 E CA 1.695 58.073 56.400 -0.038 0.000 0.799 123 E CB -0.515 29.163 29.700 -0.037 0.000 0.752 123 E HN 0.707 nan 8.360 nan 0.000 0.449 124 I N -0.111 120.412 120.570 -0.077 0.000 2.394 124 I HA -0.179 3.990 4.170 -0.002 0.000 0.251 124 I C 1.513 177.763 176.117 0.222 0.000 1.136 124 I CA 0.844 62.152 61.300 0.013 0.000 1.425 124 I CB -0.188 37.780 38.000 -0.053 0.000 1.079 124 I HN 0.124 nan 8.210 nan 0.000 0.425 125 F N 0.601 120.571 119.950 0.033 0.000 2.811 125 F HA 0.024 4.550 4.527 -0.002 0.000 0.301 125 F C 0.823 176.659 175.800 0.059 0.000 1.151 125 F CA -0.305 57.719 58.000 0.039 0.000 1.412 125 F CB -0.113 38.907 39.000 0.033 0.000 1.113 125 F HN 0.125 nan 8.300 nan 0.000 0.579 126 Q N -0.616 119.321 119.800 0.228 0.000 2.457 126 Q HA -0.212 4.127 4.340 -0.002 0.000 0.283 126 Q C 1.180 177.306 176.000 0.209 0.000 1.234 126 Q CA 0.175 56.103 55.803 0.209 0.000 0.877 126 Q CB -2.184 26.701 28.738 0.245 0.000 1.250 126 Q HN 0.350 nan 8.270 nan 0.000 0.481 127 V N -0.391 119.629 119.914 0.176 0.000 2.287 127 V HA -0.279 3.840 4.120 -0.002 0.000 0.248 127 V C 1.858 178.017 176.094 0.108 0.000 1.053 127 V CA 2.181 64.564 62.300 0.138 0.000 1.027 127 V CB -0.273 31.622 31.823 0.121 0.000 0.646 127 V HN 0.405 nan 8.190 nan 0.000 0.447 128 L N -1.537 119.755 121.223 0.115 0.000 2.270 128 L HA -0.016 4.323 4.340 -0.002 0.000 0.210 128 L C 2.162 179.116 176.870 0.140 0.000 1.104 128 L CA 1.421 56.326 54.840 0.110 0.000 0.804 128 L CB -1.558 40.559 42.059 0.097 0.000 0.937 128 L HN 0.472 nan 8.230 nan 0.000 0.450 129 Y N 1.366 121.692 120.300 0.043 0.000 2.145 129 Y HA -0.228 4.322 4.550 -0.000 0.000 0.286 129 Y C 2.397 178.320 175.900 0.038 0.000 1.145 129 Y CA 1.800 59.922 58.100 0.037 0.000 1.148 129 Y CB -0.075 38.406 38.460 0.035 0.000 0.981 129 Y HN 0.319 nan 8.280 nan 0.000 0.507 130 E N -0.148 119.980 120.200 -0.119 0.000 2.106 130 E HA -0.240 4.109 4.350 -0.002 0.000 0.192 130 E C 2.122 178.644 176.600 -0.129 0.000 0.984 130 E CA 1.176 57.455 56.400 -0.203 0.000 0.806 130 E CB -0.191 29.474 29.700 -0.057 0.000 0.750 130 E HN 0.650 nan 8.360 nan 0.000 0.458 131 E N 0.870 121.047 120.200 -0.039 0.000 2.077 131 E HA -0.209 4.140 4.350 -0.002 0.000 0.193 131 E C 2.049 178.647 176.600 -0.004 0.000 0.989 131 E CA 1.059 57.454 56.400 -0.009 0.000 0.800 131 E CB -0.040 29.683 29.700 0.039 0.000 0.746 131 E HN 0.210 nan 8.360 nan 0.000 0.452 132 A N 0.470 123.298 122.820 0.014 0.000 1.877 132 A HA -0.207 4.111 4.320 -0.002 0.000 0.216 132 A C 2.469 180.075 177.584 0.037 0.000 1.186 132 A CA 2.450 54.543 52.037 0.094 0.000 0.620 132 A CB -1.283 17.756 19.000 0.066 0.000 0.822 132 A HN 0.534 nan 8.150 nan 0.000 0.443 133 T N -2.337 112.124 114.554 -0.155 0.000 2.867 133 T HA 0.130 4.479 4.350 -0.002 0.000 0.268 133 T C 1.827 176.460 174.700 -0.111 0.000 1.057 133 T CA 1.486 63.481 62.100 -0.175 0.000 1.136 133 T CB -0.437 68.219 68.868 -0.353 0.000 0.874 133 T HN 0.550 nan 8.240 nan 0.000 0.466 134 A N 1.108 123.862 122.820 -0.110 0.000 2.014 134 A HA 0.160 4.479 4.320 -0.002 0.000 0.218 134 A C 2.509 180.018 177.584 -0.126 0.000 1.163 134 A CA 1.375 53.353 52.037 -0.098 0.000 0.652 134 A CB -0.513 18.437 19.000 -0.082 0.000 0.808 134 A HN 0.538 nan 8.150 nan 0.000 0.449 135 S N -2.202 113.404 115.700 -0.158 0.000 2.492 135 S HA 0.302 4.771 4.470 -0.002 0.000 0.218 135 S C -0.256 173.950 174.600 -0.656 0.000 1.016 135 S CA 0.079 58.046 58.200 -0.388 0.000 0.916 135 S CB -0.052 62.887 63.200 -0.435 0.000 0.791 135 S HN 0.557 nan 8.310 nan 0.000 0.513 136 Y N 1.157 121.434 120.300 -0.038 0.000 2.576 136 Y HA 0.418 4.967 4.550 -0.002 0.000 0.346 136 Y C -0.088 175.786 175.900 -0.045 0.000 1.018 136 Y CA -1.468 56.616 58.100 -0.027 0.000 1.050 136 Y CB 0.922 39.367 38.460 -0.025 0.000 1.280 136 Y HN -0.264 nan 8.280 nan 0.000 0.474 137 K N 1.474 121.954 120.400 0.133 0.000 2.511 137 K HA -0.071 4.248 4.320 -0.002 0.000 0.280 137 K C 0.755 177.368 176.600 0.023 0.000 1.008 137 K CA 0.272 56.596 56.287 0.062 0.000 1.050 137 K CB 0.550 33.094 32.500 0.074 0.000 0.889 137 K HN 0.812 nan 8.250 nan 0.000 0.484 138 E N 2.306 122.501 120.200 -0.007 0.000 2.108 138 E HA -0.294 4.054 4.350 -0.002 0.000 0.203 138 E C 1.687 178.239 176.600 -0.080 0.000 1.022 138 E CA 1.935 58.312 56.400 -0.040 0.000 0.823 138 E CB 0.121 29.810 29.700 -0.018 0.000 0.744 138 E HN 0.651 nan 8.360 nan 0.000 0.456 139 E N 0.889 121.070 120.200 -0.032 0.000 2.338 139 E HA -0.181 4.167 4.350 -0.002 0.000 0.197 139 E C 1.996 178.553 176.600 -0.071 0.000 1.007 139 E CA 1.190 57.580 56.400 -0.017 0.000 0.849 139 E CB -0.371 29.366 29.700 0.063 0.000 0.774 139 E HN 0.554 nan 8.360 nan 0.000 0.506 140 I N -1.562 118.946 120.570 -0.103 0.000 3.956 140 I HA 0.207 4.376 4.170 -0.002 0.000 0.333 140 I C 0.069 175.953 176.117 -0.389 0.000 1.302 140 I CA -0.448 60.776 61.300 -0.127 0.000 1.122 140 I CB 0.796 38.797 38.000 0.002 0.000 1.013 140 I HN -0.266 nan 8.210 nan 0.000 0.405 141 V N 3.610 123.249 119.914 -0.458 0.000 2.407 141 V HA 0.429 4.548 4.120 -0.002 0.000 0.278 141 V C -0.529 175.190 176.094 -0.626 0.000 1.037 141 V CA -0.210 61.844 62.300 -0.409 0.000 0.900 141 V CB 0.704 32.433 31.823 -0.156 0.000 0.983 141 V HN 0.294 nan 8.190 nan 0.000 0.459 142 H N 3.550 122.566 119.070 -0.089 0.000 2.771 142 H HA 0.412 4.966 4.556 -0.002 0.000 0.361 142 H C -0.882 174.516 175.328 0.117 0.000 1.108 142 H CA -0.685 55.382 56.048 0.031 0.000 1.201 142 H CB 2.065 31.846 29.762 0.033 0.000 1.681 142 H HN 0.621 nan 8.280 nan 0.000 0.534 143 Q N 2.439 122.343 119.800 0.172 0.000 2.261 143 Q HA 0.445 4.784 4.340 -0.002 0.000 0.252 143 Q C -0.359 175.696 176.000 0.092 0.000 0.915 143 Q CA -0.410 55.429 55.803 0.061 0.000 0.915 143 Q CB 1.745 30.394 28.738 -0.149 0.000 1.204 143 Q HN 0.352 nan 8.270 nan 0.000 0.421 144 L N 4.449 125.710 121.223 0.064 0.000 2.356 144 L HA 0.471 4.810 4.340 -0.002 0.000 0.277 144 L C -2.258 174.599 176.870 -0.021 0.000 0.996 144 L CA -2.467 52.381 54.840 0.013 0.000 0.822 144 L CB 1.785 43.823 42.059 -0.035 0.000 1.256 144 L HN 0.388 nan 8.230 nan 0.000 0.413 145 P HA 0.014 nan 4.420 nan 0.000 0.271 145 P C -0.329 176.947 177.300 -0.040 0.000 1.220 145 P CA -0.085 62.994 63.100 -0.035 0.000 0.768 145 P CB 1.415 33.097 31.700 -0.031 0.000 0.848 146 S N 2.413 118.092 115.700 -0.035 0.000 2.472 146 S HA 0.268 4.737 4.470 -0.002 0.000 0.191 146 S C 0.416 174.997 174.600 -0.032 0.000 1.244 146 S CA -0.489 57.688 58.200 -0.038 0.000 1.227 146 S CB -1.015 62.164 63.200 -0.036 0.000 1.381 146 S HN 0.313 nan 8.310 nan 0.000 0.394 147 N N 1.108 119.790 118.700 -0.030 0.000 2.463 147 N HA 0.241 4.980 4.740 -0.002 0.000 0.183 147 N C -0.173 175.322 175.510 -0.026 0.000 1.064 147 N CA 0.171 53.205 53.050 -0.026 0.000 0.879 147 N CB 0.449 38.923 38.487 -0.022 0.000 1.148 147 N HN 0.288 nan 8.380 nan 0.000 0.451 148 K N 0.013 120.396 120.400 -0.028 0.000 2.395 148 K HA 0.323 4.642 4.320 -0.002 0.000 0.247 148 K C -2.236 174.345 176.600 -0.031 0.000 0.973 148 K CA -1.909 54.362 56.287 -0.027 0.000 0.828 148 K CB 2.135 34.621 32.500 -0.023 0.000 1.272 148 K HN -0.292 nan 8.250 nan 0.000 0.439 149 P HA -0.174 nan 4.420 nan 0.000 0.216 149 P C 0.383 177.663 177.300 -0.034 0.000 1.150 149 P CA 1.418 64.498 63.100 -0.033 0.000 0.837 149 P CB 0.305 31.988 31.700 -0.028 0.000 0.786 150 E N -0.265 119.917 120.200 -0.029 0.000 2.153 150 E HA -0.183 4.166 4.350 -0.002 0.000 0.194 150 E C 1.872 178.451 176.600 -0.034 0.000 0.988 150 E CA 1.093 57.475 56.400 -0.028 0.000 0.811 150 E CB -0.627 29.059 29.700 -0.023 0.000 0.746 150 E HN 0.439 nan 8.360 nan 0.000 0.466 151 E N 0.101 120.279 120.200 -0.037 0.000 2.107 151 E HA -0.124 4.225 4.350 -0.002 0.000 0.191 151 E C 1.954 178.519 176.600 -0.058 0.000 0.982 151 E CA 0.506 56.879 56.400 -0.044 0.000 0.809 151 E CB -0.079 29.597 29.700 -0.041 0.000 0.756 151 E HN 0.127 nan 8.360 nan 0.000 0.459 152 L N 1.811 123.000 121.223 -0.056 0.000 2.012 152 L HA -0.244 4.095 4.340 -0.002 0.000 0.210 152 L C 2.224 179.052 176.870 -0.070 0.000 1.073 152 L CA 2.065 56.865 54.840 -0.067 0.000 0.748 152 L CB -0.433 41.590 42.059 -0.060 0.000 0.891 152 L HN 0.087 nan 8.230 nan 0.000 0.431 153 E N -0.785 119.381 120.200 -0.056 0.000 2.077 153 E HA -0.256 4.093 4.350 -0.002 0.000 0.193 153 E C 1.819 178.387 176.600 -0.053 0.000 0.989 153 E CA 1.410 57.780 56.400 -0.050 0.000 0.800 153 E CB -0.072 29.605 29.700 -0.037 0.000 0.746 153 E HN 0.617 nan 8.360 nan 0.000 0.452 154 N N 1.007 119.675 118.700 -0.053 0.000 2.166 154 N HA -0.130 4.609 4.740 -0.002 0.000 0.186 154 N C 1.466 176.928 175.510 -0.080 0.000 1.019 154 N CA 1.031 54.049 53.050 -0.053 0.000 0.856 154 N CB -0.544 37.916 38.487 -0.044 0.000 0.993 154 N HN 0.218 nan 8.380 nan 0.000 0.426 155 N N 0.799 119.434 118.700 -0.108 0.000 2.084 155 N HA -0.075 4.663 4.740 -0.002 0.000 0.190 155 N C 1.928 177.327 175.510 -0.185 0.000 1.030 155 N CA 0.588 53.532 53.050 -0.177 0.000 0.849 155 N CB -0.676 37.697 38.487 -0.190 0.000 1.012 155 N HN 0.016 nan 8.380 nan 0.000 0.423 156 V N 1.544 121.381 119.914 -0.129 0.000 2.255 156 V HA -0.254 3.865 4.120 -0.002 0.000 0.247 156 V C 2.088 178.141 176.094 -0.069 0.000 1.051 156 V CA 2.055 64.295 62.300 -0.100 0.000 1.018 156 V CB -0.653 31.126 31.823 -0.073 0.000 0.641 156 V HN 0.276 nan 8.190 nan 0.000 0.445 157 D N -0.890 119.478 120.400 -0.053 0.000 2.104 157 D HA -0.196 4.443 4.640 -0.002 0.000 0.194 157 D C 2.263 178.557 176.300 -0.011 0.000 0.994 157 D CA 1.287 55.273 54.000 -0.025 0.000 0.830 157 D CB -0.064 40.723 40.800 -0.021 0.000 0.959 157 D HN 0.320 nan 8.370 nan 0.000 0.452 158 Q N -0.227 119.552 119.800 -0.035 0.000 2.119 158 Q HA -0.049 4.290 4.340 -0.002 0.000 0.201 158 Q C 2.575 178.592 176.000 0.029 0.000 0.972 158 Q CA 0.728 56.526 55.803 -0.008 0.000 0.847 158 Q CB -0.130 28.582 28.738 -0.043 0.000 0.903 158 Q HN 0.508 nan 8.270 nan 0.000 0.433 159 I N 0.293 120.826 120.570 -0.061 0.000 2.286 159 I HA -0.233 3.936 4.170 -0.002 0.000 0.245 159 I C 2.256 178.471 176.117 0.163 0.000 1.104 159 I CA 0.623 61.925 61.300 0.002 0.000 1.397 159 I CB -0.301 37.561 38.000 -0.230 0.000 1.072 159 I HN 0.091 nan 8.210 nan 0.000 0.417 160 L N 0.663 121.934 121.223 0.079 0.000 2.043 160 L HA -0.261 4.078 4.340 -0.002 0.000 0.212 160 L C 2.558 179.500 176.870 0.120 0.000 1.075 160 L CA 1.664 56.559 54.840 0.091 0.000 0.752 160 L CB -0.582 41.501 42.059 0.040 0.000 0.891 160 L HN 0.220 nan 8.230 nan 0.000 0.432 161 K N -1.166 119.305 120.400 0.119 0.000 2.097 161 K HA -0.233 4.086 4.320 -0.002 0.000 0.205 161 K C 1.904 178.610 176.600 0.176 0.000 1.050 161 K CA 1.731 58.089 56.287 0.119 0.000 0.938 161 K CB -0.297 32.261 32.500 0.096 0.000 0.718 161 K HN 0.320 nan 8.250 nan 0.000 0.442 162 W N 1.797 123.142 121.300 0.074 0.000 2.358 162 W HA -0.141 4.517 4.660 -0.003 0.000 0.303 162 W C 1.495 178.111 176.519 0.161 0.000 1.208 162 W CA 1.262 58.682 57.345 0.125 0.000 1.274 162 W CB -0.102 29.450 29.460 0.153 0.000 1.138 162 W HN -0.086 nan 8.180 nan 0.000 0.515 163 I N 0.495 121.254 120.570 0.316 0.000 2.179 163 I HA -0.317 3.852 4.170 -0.002 0.000 0.242 163 I C 2.516 178.632 176.117 -0.002 0.000 1.088 163 I CA 2.069 63.435 61.300 0.109 0.000 1.357 163 I CB -0.778 37.345 38.000 0.205 0.000 1.051 163 I HN 0.094 nan 8.210 nan 0.000 0.409 164 E N 0.629 120.851 120.200 0.036 0.000 2.058 164 E HA -0.343 4.006 4.350 -0.002 0.000 0.194 164 E C 2.177 178.766 176.600 -0.018 0.000 0.997 164 E CA 1.647 58.059 56.400 0.019 0.000 0.801 164 E CB -0.001 29.715 29.700 0.028 0.000 0.746 164 E HN 0.305 nan 8.360 nan 0.000 0.450 165 Q N -0.114 119.652 119.800 -0.058 0.000 2.084 165 Q HA -0.178 4.160 4.340 -0.002 0.000 0.202 165 Q C 1.625 177.546 176.000 -0.131 0.000 0.978 165 Q CA 2.046 57.794 55.803 -0.093 0.000 0.844 165 Q CB -0.662 28.023 28.738 -0.088 0.000 0.898 165 Q HN 0.522 nan 8.270 nan 0.000 0.426 166 W N 0.041 121.061 121.300 -0.466 0.000 2.358 166 W HA -0.129 4.530 4.660 -0.002 0.000 0.303 166 W C 1.628 178.066 176.519 -0.136 0.000 1.208 166 W CA 1.597 58.680 57.345 -0.437 0.000 1.274 166 W CB -0.144 28.690 29.460 -1.042 0.000 1.138 166 W HN 0.176 nan 8.180 nan 0.000 0.515 167 I N 0.644 121.342 120.570 0.214 0.000 2.179 167 I HA -0.351 3.818 4.170 -0.002 0.000 0.242 167 I C 2.578 178.693 176.117 -0.004 0.000 1.088 167 I CA 1.848 63.254 61.300 0.175 0.000 1.357 167 I CB -0.723 37.363 38.000 0.143 0.000 1.051 167 I HN -0.039 nan 8.210 nan 0.000 0.409 168 K N 0.919 121.293 120.400 -0.042 0.000 2.032 168 K HA -0.244 4.075 4.320 -0.002 0.000 0.209 168 K C 1.613 178.115 176.600 -0.163 0.000 1.048 168 K CA 2.071 58.310 56.287 -0.081 0.000 0.927 168 K CB -0.082 32.377 32.500 -0.069 0.000 0.712 168 K HN 0.213 nan 8.250 nan 0.000 0.441 169 D N -0.291 119.959 120.400 -0.249 0.000 2.264 169 D HA -0.105 4.534 4.640 -0.002 0.000 0.208 169 D C 0.787 176.680 176.300 -0.679 0.000 0.966 169 D CA 1.188 54.925 54.000 -0.438 0.000 0.864 169 D CB -0.006 40.480 40.800 -0.522 0.000 0.933 169 D HN 0.446 nan 8.370 nan 0.000 0.499 170 H N -1.344 117.406 119.070 -0.533 0.000 2.592 170 H HA 0.315 4.869 4.556 -0.002 0.000 0.279 170 H C -0.339 174.818 175.328 -0.286 0.000 1.089 170 H CA -0.168 55.545 56.048 -0.558 0.000 1.150 170 H CB 0.189 29.258 29.762 -1.154 0.000 1.575 170 H HN -0.074 nan 8.280 nan 0.000 0.547 171 N N -0.050 118.577 118.700 -0.121 0.000 2.672 171 N HA 0.155 4.894 4.740 -0.002 0.000 0.295 171 N C -0.741 174.728 175.510 -0.068 0.000 1.924 171 N CA -0.162 52.856 53.050 -0.054 0.000 0.851 171 N CB 1.236 39.721 38.487 -0.003 0.000 1.281 171 N HN -0.002 nan 8.380 nan 0.000 0.494 172 S N 0.000 115.642 115.700 -0.097 0.000 2.498 172 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 172 S CA 0.000 58.147 58.200 -0.088 0.000 1.107 172 S CB 0.000 63.137 63.200 -0.105 0.000 0.593 172 S HN 0.000 nan 8.310 nan 0.000 0.517