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 3gn5_1_A DATA FIRST_RESID 0 DATA SEQUENCE HMKCPVCHQG EMVSGIKDIP YTFRGRKTVL KGIHGLYCVH CEESIMNKEE DATA SEQUENCE SDAFMAQVKA FRASVNAETV APEFIVKVRK KLSLTQKEAS EIFGGGVNAF DATA SEQUENCE SRYEKGNAQP HPSTIKLLRV LDKHPELLNE IR 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.332 175.328 0.006 0.000 0.993 0 H CA 0.000 56.051 56.048 0.006 0.000 1.023 0 H CB 0.000 29.765 29.762 0.005 0.000 1.292 1 M N 0.730 120.391 119.600 0.102 0.000 2.180 1 M HA 0.514 4.924 4.480 -0.116 0.000 0.350 1 M C -0.770 175.568 176.300 0.063 0.000 1.125 1 M CA -0.630 54.709 55.300 0.065 0.000 1.031 1 M CB 1.299 33.917 32.600 0.030 0.000 1.623 1 M HN -0.046 nan 8.290 nan 0.000 0.451 2 K N 2.973 123.407 120.400 0.057 0.000 2.270 2 K HA 0.220 4.470 4.320 -0.116 0.000 0.276 2 K C -0.238 176.386 176.600 0.040 0.000 1.023 2 K CA -0.605 55.713 56.287 0.052 0.000 0.955 2 K CB 1.146 33.683 32.500 0.062 0.000 0.975 2 K HN 0.924 nan 8.250 nan 0.000 0.471 3 C N 5.912 125.226 119.300 0.024 0.000 2.633 3 C HA 0.187 4.577 4.460 -0.116 0.000 0.415 3 C C -0.686 174.264 174.990 -0.065 0.000 1.393 3 C CA -1.500 57.508 59.018 -0.017 0.000 1.700 3 C CB -0.191 27.539 27.740 -0.017 0.000 2.541 3 C HN 0.747 nan 8.230 nan 0.000 0.603 4 P HA 0.031 nan 4.420 nan 0.000 0.249 4 P C 0.960 178.090 177.300 -0.284 0.000 1.229 4 P CA 0.738 63.789 63.100 -0.082 0.000 0.788 4 P CB 0.188 31.883 31.700 -0.009 0.000 1.072 5 V N 0.445 120.166 119.914 -0.322 0.000 2.599 5 V HA -0.075 3.976 4.120 -0.116 0.000 0.237 5 V C 2.841 178.661 176.094 -0.457 0.000 1.081 5 V CA 1.745 63.858 62.300 -0.313 0.000 1.107 5 V CB -0.917 30.825 31.823 -0.135 0.000 0.808 5 V HN 0.266 nan 8.190 nan 0.000 0.486 6 C N -1.029 118.098 119.300 -0.288 0.000 2.563 6 C HA 0.187 4.577 4.460 -0.116 0.000 0.268 6 C C 1.386 176.325 174.990 -0.085 0.000 1.365 6 C CA 0.050 58.996 59.018 -0.121 0.000 1.754 6 C CB -1.243 26.555 27.740 0.097 0.000 1.932 6 C HN 0.754 nan 8.230 nan 0.000 0.536 7 H N 0.536 119.625 119.070 0.031 0.000 2.921 7 H HA -0.188 4.299 4.556 -0.115 0.000 0.281 7 H C 1.042 176.360 175.328 -0.015 0.000 1.165 7 H CA 1.650 57.703 56.048 0.008 0.000 1.151 7 H CB -1.935 27.829 29.762 0.002 0.000 1.311 7 H HN 0.753 nan 8.280 nan 0.000 0.361 8 Q N -0.462 119.362 119.800 0.040 0.000 2.618 8 Q HA 0.235 4.505 4.340 -0.116 0.000 0.209 8 Q C 1.623 177.598 176.000 -0.041 0.000 0.797 8 Q CA 0.534 56.306 55.803 -0.051 0.000 0.888 8 Q CB 0.682 29.284 28.738 -0.227 0.000 1.244 8 Q HN 0.325 nan 8.270 nan 0.000 0.626 9 G N 1.081 109.883 108.800 0.002 0.000 2.634 9 G HA2 0.178 4.069 3.960 -0.116 0.000 0.255 9 G HA3 0.178 4.069 3.960 -0.116 0.000 0.255 9 G C -0.778 174.152 174.900 0.049 0.000 1.205 9 G CA -0.181 44.951 45.100 0.054 0.000 0.884 9 G HN 0.035 nan 8.290 nan 0.000 0.549 10 E N -0.293 119.941 120.200 0.057 0.000 2.231 10 E HA 0.343 4.623 4.350 -0.116 0.000 0.277 10 E C 0.127 176.767 176.600 0.066 0.000 0.999 10 E CA -0.616 55.824 56.400 0.066 0.000 0.827 10 E CB 0.799 30.549 29.700 0.084 0.000 1.101 10 E HN 0.129 nan 8.360 nan 0.000 0.393 11 M N 3.886 123.519 119.600 0.054 0.000 2.143 11 M HA 0.196 4.606 4.480 -0.116 0.000 0.348 11 M C -0.610 175.718 176.300 0.046 0.000 1.375 11 M CA -0.583 54.740 55.300 0.039 0.000 1.124 11 M CB -0.041 32.561 32.600 0.004 0.000 1.669 11 M HN 0.363 nan 8.290 nan 0.000 0.469 12 V N 1.461 121.414 119.914 0.065 0.000 2.604 12 V HA 0.643 4.694 4.120 -0.116 0.000 0.305 12 V C 0.136 176.280 176.094 0.083 0.000 1.043 12 V CA -0.759 61.578 62.300 0.063 0.000 0.888 12 V CB 1.846 33.706 31.823 0.063 0.000 0.995 12 V HN 0.851 nan 8.190 nan 0.000 0.429 13 S N 3.319 119.052 115.700 0.056 0.000 2.560 13 S HA 0.721 5.122 4.470 -0.116 0.000 0.284 13 S C 0.335 174.996 174.600 0.102 0.000 1.327 13 S CA 0.688 58.930 58.200 0.070 0.000 1.055 13 S CB 0.042 63.268 63.200 0.044 0.000 0.868 13 S HN 2.018 nan 8.310 nan 0.000 0.506 14 G N 2.584 111.476 108.800 0.154 0.000 2.548 14 G HA2 0.546 4.437 3.960 -0.116 0.000 0.301 14 G HA3 0.546 4.437 3.960 -0.116 0.000 0.301 14 G C -1.834 173.083 174.900 0.028 0.000 1.349 14 G CA -0.771 44.376 45.100 0.079 0.000 0.792 14 G HN 0.725 nan 8.290 nan 0.000 0.481 15 I N 0.664 121.152 120.570 -0.138 0.000 2.468 15 I HA 0.442 4.542 4.170 -0.116 0.000 0.285 15 I C -0.525 175.458 176.117 -0.223 0.000 1.039 15 I CA -0.597 60.565 61.300 -0.231 0.000 1.074 15 I CB 2.212 39.993 38.000 -0.366 0.000 1.228 15 I HN 0.200 nan 8.210 nan 0.000 0.436 16 K N 4.029 124.300 120.400 -0.216 0.000 2.435 16 K HA 0.485 4.735 4.320 -0.116 0.000 0.251 16 K C -1.559 174.979 176.600 -0.103 0.000 0.954 16 K CA -1.071 55.054 56.287 -0.270 0.000 0.820 16 K CB 2.379 34.511 32.500 -0.615 0.000 1.292 16 K HN 0.357 nan 8.250 nan 0.000 0.436 17 D N 2.125 122.472 120.400 -0.088 0.000 2.249 17 D HA 0.309 4.880 4.640 -0.116 0.000 0.246 17 D C -0.360 175.934 176.300 -0.010 0.000 1.114 17 D CA -0.047 53.936 54.000 -0.028 0.000 0.854 17 D CB 0.876 41.656 40.800 -0.035 0.000 1.132 17 D HN 0.277 nan 8.370 nan 0.000 0.461 18 I N 3.738 124.335 120.570 0.046 0.000 2.382 18 I HA 0.236 4.337 4.170 -0.116 0.000 0.286 18 I C -2.337 173.831 176.117 0.084 0.000 1.002 18 I CA -2.226 59.125 61.300 0.085 0.000 1.135 18 I CB 1.915 40.026 38.000 0.185 0.000 1.288 18 I HN -0.062 nan 8.210 nan 0.000 0.448 19 P HA 0.109 nan 4.420 nan 0.000 0.271 19 P C -1.358 176.045 177.300 0.172 0.000 1.216 19 P CA 0.193 63.337 63.100 0.073 0.000 0.776 19 P CB 0.369 32.099 31.700 0.050 0.000 0.881 20 Y N 1.126 121.404 120.300 -0.037 0.000 2.441 20 Y HA 0.460 4.939 4.550 -0.118 0.000 0.334 20 Y C -1.244 174.685 175.900 0.049 0.000 1.061 20 Y CA -0.528 57.576 58.100 0.006 0.000 1.032 20 Y CB 1.397 39.835 38.460 -0.037 0.000 1.266 20 Y HN 0.216 nan 8.280 nan 0.000 0.441 21 T N 7.008 121.378 114.554 -0.307 0.000 2.829 21 T HA 0.596 4.876 4.350 -0.116 0.000 0.280 21 T C -1.959 172.514 174.700 -0.378 0.000 0.999 21 T CA -0.383 61.577 62.100 -0.233 0.000 0.983 21 T CB 0.875 69.704 68.868 -0.065 0.000 0.968 21 T HN 0.426 nan 8.240 nan 0.000 0.446 22 F N 3.204 122.958 119.950 -0.327 0.000 2.607 22 F HA 0.444 4.950 4.527 -0.035 0.000 0.322 22 F C 0.352 176.051 175.800 -0.168 0.000 1.176 22 F CA -1.003 56.830 58.000 -0.277 0.000 0.977 22 F CB 1.074 39.895 39.000 -0.299 0.000 1.242 22 F HN 0.628 nan 8.300 nan 0.000 0.465 23 R N 4.152 124.197 120.500 -0.757 0.000 3.405 23 R HA -0.200 4.070 4.340 -0.116 0.000 0.258 23 R C 1.031 177.155 176.300 -0.292 0.000 1.030 23 R CA 0.981 56.723 56.100 -0.597 0.000 0.691 23 R CB -1.860 27.948 30.300 -0.820 0.000 1.093 23 R HN 1.618 nan 8.270 nan 0.000 0.448 24 G N -0.617 108.072 108.800 -0.185 0.000 2.189 24 G HA2 -0.363 3.528 3.960 -0.116 0.000 0.267 24 G HA3 -0.363 3.528 3.960 -0.116 0.000 0.267 24 G C 0.012 174.882 174.900 -0.049 0.000 0.975 24 G CA 0.618 45.660 45.100 -0.096 0.000 0.644 24 G HN 0.275 nan 8.290 nan 0.000 0.537 25 R N 0.465 120.952 120.500 -0.021 0.000 2.407 25 R HA 0.598 4.868 4.340 -0.116 0.000 0.303 25 R C 0.242 176.679 176.300 0.227 0.000 0.981 25 R CA -0.522 55.638 56.100 0.101 0.000 0.905 25 R CB 1.082 31.451 30.300 0.115 0.000 1.099 25 R HN 0.290 nan 8.270 nan 0.000 0.459 26 K N 0.952 121.450 120.400 0.164 0.000 2.164 26 K HA 0.533 4.783 4.320 -0.116 0.000 0.258 26 K C -0.092 176.470 176.600 -0.062 0.000 0.951 26 K CA -0.553 55.763 56.287 0.047 0.000 0.844 26 K CB 2.509 35.015 32.500 0.010 0.000 1.099 26 K HN 0.473 nan 8.250 nan 0.000 0.435 27 T N -0.014 114.372 114.554 -0.279 0.000 2.787 27 T HA 0.420 4.701 4.350 -0.116 0.000 0.297 27 T C -1.621 172.947 174.700 -0.222 0.000 1.221 27 T CA -0.552 61.306 62.100 -0.403 0.000 1.006 27 T CB 1.568 69.793 68.868 -1.070 0.000 1.328 27 T HN 0.173 nan 8.240 nan 0.000 0.509 28 V N 3.386 123.197 119.914 -0.171 0.000 2.409 28 V HA 0.477 4.528 4.120 -0.116 0.000 0.291 28 V C -0.248 175.795 176.094 -0.085 0.000 1.020 28 V CA -0.769 61.480 62.300 -0.084 0.000 0.848 28 V CB 1.279 33.073 31.823 -0.049 0.000 0.990 28 V HN 0.690 nan 8.190 nan 0.000 0.430 29 L N 6.110 127.309 121.223 -0.040 0.000 2.325 29 L HA 0.379 4.650 4.340 -0.116 0.000 0.284 29 L C 0.442 177.329 176.870 0.028 0.000 1.089 29 L CA -0.195 54.634 54.840 -0.018 0.000 0.836 29 L CB 0.110 42.172 42.059 0.006 0.000 1.184 29 L HN 0.452 nan 8.230 nan 0.000 0.444 30 K N 2.460 122.869 120.400 0.014 0.000 2.174 30 K HA 0.344 4.594 4.320 -0.116 0.000 0.275 30 K C 0.873 177.502 176.600 0.049 0.000 1.015 30 K CA -0.071 56.227 56.287 0.019 0.000 0.933 30 K CB 1.527 34.030 32.500 0.006 0.000 1.025 30 K HN 0.764 nan 8.250 nan 0.000 0.463 31 G N 2.580 111.400 108.800 0.033 0.000 2.295 31 G HA2 -0.206 3.684 3.960 -0.116 0.000 0.287 31 G HA3 -0.206 3.684 3.960 -0.116 0.000 0.287 31 G C 0.031 174.998 174.900 0.112 0.000 1.055 31 G CA -0.362 44.764 45.100 0.043 0.000 0.922 31 G HN 0.425 nan 8.290 nan 0.000 0.503 32 I N 1.363 122.004 120.570 0.118 0.000 2.363 32 I HA 0.214 4.314 4.170 -0.116 0.000 0.292 32 I C 0.868 177.104 176.117 0.199 0.000 1.075 32 I CA -0.948 60.480 61.300 0.212 0.000 1.333 32 I CB -0.109 38.045 38.000 0.257 0.000 1.415 32 I HN 0.127 nan 8.210 nan 0.000 0.502 33 H N 4.224 123.362 119.070 0.115 0.000 2.683 33 H HA 0.627 5.112 4.556 -0.118 0.000 0.339 33 H C 0.759 176.093 175.328 0.010 0.000 1.081 33 H CA 0.365 56.470 56.048 0.096 0.000 1.432 33 H CB 1.037 30.825 29.762 0.044 0.000 1.462 33 H HN 0.858 nan 8.280 nan 0.000 0.557 34 G N 1.103 109.937 108.800 0.057 0.000 2.349 34 G HA2 0.275 4.166 3.960 -0.116 0.000 0.294 34 G HA3 0.275 4.166 3.960 -0.116 0.000 0.294 34 G C -1.627 173.081 174.900 -0.319 0.000 1.380 34 G CA -1.093 43.852 45.100 -0.258 0.000 0.811 34 G HN 0.529 nan 8.290 nan 0.000 0.519 35 L N 0.352 121.359 121.223 -0.360 0.000 2.331 35 L HA 0.521 4.791 4.340 -0.116 0.000 0.278 35 L C -0.817 175.777 176.870 -0.459 0.000 1.106 35 L CA -0.474 54.218 54.840 -0.247 0.000 0.824 35 L CB 0.709 42.679 42.059 -0.147 0.000 1.142 35 L HN 0.502 nan 8.230 nan 0.000 0.443 36 Y N 1.365 121.640 120.300 -0.041 0.000 2.425 36 Y HA 0.267 4.746 4.550 -0.119 0.000 0.344 36 Y C 0.107 175.993 175.900 -0.025 0.000 0.969 36 Y CA -0.588 57.486 58.100 -0.044 0.000 1.052 36 Y CB 1.753 40.183 38.460 -0.049 0.000 1.215 36 Y HN 0.497 nan 8.280 nan 0.000 0.451 37 C N 4.632 124.003 119.300 0.118 0.000 2.629 37 C HA 0.185 4.576 4.460 -0.116 0.000 0.410 37 C C 1.990 177.036 174.990 0.094 0.000 1.339 37 C CA -0.111 58.957 59.018 0.083 0.000 1.810 37 C CB -0.958 26.816 27.740 0.056 0.000 2.549 37 C HN 0.923 nan 8.230 nan 0.000 0.589 38 V N 3.977 123.945 119.914 0.091 0.000 2.594 38 V HA -0.130 3.921 4.120 -0.116 0.000 0.253 38 V C 1.955 178.105 176.094 0.093 0.000 1.069 38 V CA 2.524 64.871 62.300 0.078 0.000 1.082 38 V CB -1.222 30.644 31.823 0.072 0.000 0.680 38 V HN 1.042 nan 8.190 nan 0.000 0.469 39 H N 0.762 119.840 119.070 0.014 0.000 2.344 39 H HA 0.026 4.513 4.556 -0.115 0.000 0.307 39 H C 2.060 177.392 175.328 0.006 0.000 1.057 39 H CA 2.174 58.227 56.048 0.007 0.000 1.373 39 H CB -0.146 29.619 29.762 0.005 0.000 1.421 39 H HN 0.679 nan 8.280 nan 0.000 0.532 40 C N -0.296 118.937 119.300 -0.112 0.000 3.183 40 C HA 0.404 4.795 4.460 -0.116 0.000 0.285 40 C C 0.800 175.755 174.990 -0.058 0.000 1.313 40 C CA 0.244 59.167 59.018 -0.158 0.000 1.711 40 C CB -0.351 27.340 27.740 -0.082 0.000 2.135 40 C HN 0.736 nan 8.230 nan 0.000 0.651 41 E N 0.180 120.378 120.200 -0.003 0.000 3.496 41 E HA -0.254 4.026 4.350 -0.116 0.000 0.300 41 E C 0.033 176.685 176.600 0.088 0.000 0.877 41 E CA 1.145 57.579 56.400 0.055 0.000 1.050 41 E CB -1.262 28.447 29.700 0.014 0.000 1.532 41 E HN 0.851 nan 8.360 nan 0.000 0.447 42 E N 1.606 121.825 120.200 0.032 0.000 2.452 42 E HA 0.113 4.394 4.350 -0.116 0.000 0.261 42 E C -0.377 176.199 176.600 -0.039 0.000 0.987 42 E CA 0.596 56.992 56.400 -0.008 0.000 0.926 42 E CB 0.627 30.304 29.700 -0.038 0.000 0.934 42 E HN 0.214 nan 8.360 nan 0.000 0.452 43 S N 4.020 119.642 115.700 -0.130 0.000 2.509 43 S HA 0.651 5.052 4.470 -0.116 0.000 0.297 43 S C -0.138 174.270 174.600 -0.320 0.000 1.118 43 S CA -0.941 57.038 58.200 -0.368 0.000 1.074 43 S CB 0.796 63.725 63.200 -0.452 0.000 1.038 43 S HN 0.464 nan 8.310 nan 0.000 0.498 44 I N 2.597 122.946 120.570 -0.368 0.000 2.439 44 I HA 0.350 4.450 4.170 -0.116 0.000 0.285 44 I C -0.756 175.201 176.117 -0.267 0.000 1.021 44 I CA -0.518 60.632 61.300 -0.249 0.000 1.091 44 I CB 1.806 39.705 38.000 -0.167 0.000 1.242 44 I HN 0.509 nan 8.210 nan 0.000 0.439 45 M N 5.849 125.317 119.600 -0.220 0.000 2.311 45 M HA 0.336 4.747 4.480 -0.116 0.000 0.325 45 M C -0.221 176.015 176.300 -0.107 0.000 1.061 45 M CA -0.818 54.373 55.300 -0.181 0.000 0.957 45 M CB 2.029 34.501 32.600 -0.214 0.000 1.646 45 M HN 0.568 nan 8.290 nan 0.000 0.434 46 N N 2.609 121.262 118.700 -0.077 0.000 2.285 46 N HA 0.117 4.787 4.740 -0.116 0.000 0.262 46 N C 0.496 175.984 175.510 -0.036 0.000 1.299 46 N CA -0.234 52.785 53.050 -0.050 0.000 0.930 46 N CB 0.453 38.916 38.487 -0.040 0.000 1.157 46 N HN 0.646 nan 8.380 nan 0.000 0.532 47 K N -0.457 119.927 120.400 -0.026 0.000 2.032 47 K HA -0.222 4.028 4.320 -0.116 0.000 0.209 47 K C 1.188 177.780 176.600 -0.012 0.000 1.048 47 K CA 1.755 58.032 56.287 -0.017 0.000 0.927 47 K CB -0.089 32.401 32.500 -0.015 0.000 0.712 47 K HN 0.545 nan 8.250 nan 0.000 0.441 48 E N 0.616 120.805 120.200 -0.019 0.000 2.072 48 E HA -0.130 4.151 4.350 -0.116 0.000 0.190 48 E C 1.848 178.441 176.600 -0.012 0.000 0.982 48 E CA 1.385 57.773 56.400 -0.020 0.000 0.803 48 E CB 0.025 29.705 29.700 -0.034 0.000 0.755 48 E HN 0.381 nan 8.360 nan 0.000 0.453 49 E N 0.183 120.374 120.200 -0.015 0.000 2.110 49 E HA -0.131 4.149 4.350 -0.116 0.000 0.193 49 E C 2.027 178.651 176.600 0.041 0.000 0.988 49 E CA 1.279 57.682 56.400 0.005 0.000 0.804 49 E CB -0.033 29.658 29.700 -0.015 0.000 0.745 49 E HN 0.074 nan 8.360 nan 0.000 0.458 50 S N 1.015 116.728 115.700 0.023 0.000 2.383 50 S HA -0.143 4.257 4.470 -0.116 0.000 0.227 50 S C 1.382 176.043 174.600 0.102 0.000 1.026 50 S CA 1.081 59.321 58.200 0.068 0.000 0.981 50 S CB -0.189 63.025 63.200 0.024 0.000 0.818 50 S HN 0.224 nan 8.310 nan 0.000 0.472 51 D N 1.955 122.384 120.400 0.049 0.000 2.097 51 D HA -0.024 4.546 4.640 -0.116 0.000 0.195 51 D C 2.197 178.519 176.300 0.036 0.000 0.989 51 D CA 1.358 55.376 54.000 0.030 0.000 0.827 51 D CB -0.560 40.245 40.800 0.008 0.000 0.966 51 D HN 0.359 nan 8.370 nan 0.000 0.456 52 A N 0.422 123.272 122.820 0.049 0.000 1.865 52 A HA -0.198 4.053 4.320 -0.116 0.000 0.217 52 A C 2.184 179.822 177.584 0.091 0.000 1.191 52 A CA 1.334 53.404 52.037 0.055 0.000 0.623 52 A CB -1.163 17.869 19.000 0.053 0.000 0.826 52 A HN 0.255 nan 8.150 nan 0.000 0.444 53 F N 0.092 120.028 119.950 -0.023 0.000 2.065 53 F HA -0.234 4.258 4.527 -0.058 0.000 0.298 53 F C 2.275 178.037 175.800 -0.064 0.000 1.112 53 F CA 2.233 60.210 58.000 -0.038 0.000 1.212 53 F CB -0.243 38.730 39.000 -0.044 0.000 0.975 53 F HN 0.109 nan 8.300 nan 0.000 0.476 54 M N 0.288 119.852 119.600 -0.060 0.000 2.229 54 M HA -0.086 4.325 4.480 -0.116 0.000 0.264 54 M C 2.491 178.688 176.300 -0.172 0.000 1.063 54 M CA 1.454 56.646 55.300 -0.181 0.000 1.114 54 M CB -2.071 30.507 32.600 -0.038 0.000 1.387 54 M HN 0.325 nan 8.290 nan 0.000 0.420 55 A N -0.522 122.239 122.820 -0.098 0.000 1.902 55 A HA -0.227 4.023 4.320 -0.116 0.000 0.217 55 A C 2.183 179.706 177.584 -0.103 0.000 1.181 55 A CA 1.793 53.783 52.037 -0.080 0.000 0.623 55 A CB -0.738 18.238 19.000 -0.040 0.000 0.818 55 A HN 0.574 nan 8.150 nan 0.000 0.443 56 Q N -0.571 119.148 119.800 -0.135 0.000 2.079 56 Q HA -0.105 4.166 4.340 -0.116 0.000 0.200 56 Q C 2.115 178.009 176.000 -0.177 0.000 0.974 56 Q CA 1.662 57.386 55.803 -0.133 0.000 0.840 56 Q CB -0.180 28.481 28.738 -0.128 0.000 0.898 56 Q HN 0.465 nan 8.270 nan 0.000 0.430 57 V N 1.169 120.860 119.914 -0.371 0.000 2.287 57 V HA -0.293 3.757 4.120 -0.116 0.000 0.248 57 V C 2.059 178.044 176.094 -0.182 0.000 1.053 57 V CA 2.007 64.076 62.300 -0.385 0.000 1.027 57 V CB -0.394 31.003 31.823 -0.710 0.000 0.646 57 V HN 0.316 nan 8.190 nan 0.000 0.447 58 K N -0.030 120.257 120.400 -0.188 0.000 2.155 58 K HA -0.022 4.228 4.320 -0.116 0.000 0.203 58 K C 2.263 178.802 176.600 -0.102 0.000 1.052 58 K CA 1.205 57.402 56.287 -0.151 0.000 0.948 58 K CB -0.335 32.092 32.500 -0.122 0.000 0.728 58 K HN 0.475 nan 8.250 nan 0.000 0.448 59 A N 1.024 123.811 122.820 -0.056 0.000 1.930 59 A HA -0.169 4.082 4.320 -0.116 0.000 0.217 59 A C 1.937 179.542 177.584 0.035 0.000 1.175 59 A CA 1.063 53.091 52.037 -0.014 0.000 0.627 59 A CB -0.569 18.433 19.000 0.003 0.000 0.815 59 A HN 0.322 nan 8.150 nan 0.000 0.443 60 F N 0.859 120.753 119.950 -0.093 0.000 2.113 60 F HA -0.114 4.327 4.527 -0.144 0.000 0.297 60 F C 2.358 178.102 175.800 -0.094 0.000 1.103 60 F CA 1.636 59.602 58.000 -0.057 0.000 1.248 60 F CB -0.379 38.622 39.000 0.002 0.000 0.999 60 F HN 0.126 nan 8.300 nan 0.000 0.475 61 R N 0.159 120.446 120.500 -0.355 0.000 2.091 61 R HA -0.151 4.120 4.340 -0.116 0.000 0.238 61 R C 2.455 178.604 176.300 -0.253 0.000 1.136 61 R CA 1.383 57.102 56.100 -0.635 0.000 0.959 61 R CB -1.018 28.795 30.300 -0.812 0.000 0.856 61 R HN 0.380 nan 8.270 nan 0.000 0.437 62 A N 1.099 123.816 122.820 -0.172 0.000 1.908 62 A HA -0.227 4.023 4.320 -0.116 0.000 0.218 62 A C 2.277 179.805 177.584 -0.093 0.000 1.181 62 A CA 2.103 54.083 52.037 -0.096 0.000 0.627 62 A CB -0.647 18.310 19.000 -0.071 0.000 0.818 62 A HN 0.467 nan 8.150 nan 0.000 0.445 63 S N -0.599 115.031 115.700 -0.117 0.000 2.371 63 S HA -0.099 4.301 4.470 -0.116 0.000 0.224 63 S C 1.806 176.318 174.600 -0.147 0.000 1.029 63 S CA 1.390 59.529 58.200 -0.102 0.000 0.978 63 S CB -0.872 62.298 63.200 -0.049 0.000 0.833 63 S HN 0.253 nan 8.310 nan 0.000 0.466 64 V N 3.434 123.195 119.914 -0.255 0.000 2.295 64 V HA -0.184 3.866 4.120 -0.116 0.000 0.246 64 V C 2.587 178.615 176.094 -0.110 0.000 1.049 64 V CA 2.153 64.321 62.300 -0.219 0.000 1.024 64 V CB -1.143 30.518 31.823 -0.269 0.000 0.648 64 V HN 0.512 nan 8.190 nan 0.000 0.447 65 N N 0.725 119.401 118.700 -0.039 0.000 2.104 65 N HA -0.133 4.537 4.740 -0.116 0.000 0.190 65 N C 1.851 177.316 175.510 -0.074 0.000 1.024 65 N CA 1.737 54.767 53.050 -0.033 0.000 0.853 65 N CB -0.581 37.916 38.487 0.017 0.000 1.008 65 N HN 0.509 nan 8.380 nan 0.000 0.424 66 A N 0.890 123.664 122.820 -0.077 0.000 1.930 66 A HA -0.139 4.111 4.320 -0.116 0.000 0.217 66 A C 2.143 179.665 177.584 -0.103 0.000 1.175 66 A CA 1.430 53.416 52.037 -0.085 0.000 0.627 66 A CB -0.410 18.549 19.000 -0.069 0.000 0.815 66 A HN 0.425 nan 8.150 nan 0.000 0.443 67 E N -0.259 119.878 120.200 -0.104 0.000 2.112 67 E HA -0.050 4.231 4.350 -0.116 0.000 0.190 67 E C 0.034 176.553 176.600 -0.135 0.000 0.979 67 E CA 0.760 57.095 56.400 -0.109 0.000 0.814 67 E CB -0.031 29.611 29.700 -0.097 0.000 0.762 67 E HN 0.454 nan 8.360 nan 0.000 0.460 68 T N 2.026 116.496 114.554 -0.140 0.000 2.930 68 T HA 0.207 4.487 4.350 -0.116 0.000 0.306 68 T C 0.007 174.602 174.700 -0.174 0.000 1.045 68 T CA -0.072 61.935 62.100 -0.155 0.000 1.134 68 T CB 1.418 70.195 68.868 -0.151 0.000 0.961 68 T HN 0.129 nan 8.240 nan 0.000 0.545 69 V N -0.178 119.630 119.914 -0.176 0.000 2.815 69 V HA 0.921 4.972 4.120 -0.116 0.000 0.314 69 V C 0.186 176.223 176.094 -0.094 0.000 1.064 69 V CA -1.678 60.506 62.300 -0.193 0.000 0.952 69 V CB 1.202 32.887 31.823 -0.231 0.000 1.020 69 V HN 1.038 nan 8.190 nan 0.000 0.439 70 A N 3.441 126.232 122.820 -0.048 0.000 2.407 70 A HA 0.588 4.839 4.320 -0.116 0.000 0.248 70 A C -1.151 176.460 177.584 0.046 0.000 1.082 70 A CA -1.027 51.010 52.037 -0.000 0.000 0.785 70 A CB -0.125 18.886 19.000 0.018 0.000 1.020 70 A HN 0.819 nan 8.150 nan 0.000 0.489 71 P HA -0.213 nan 4.420 nan 0.000 0.218 71 P C 0.893 178.218 177.300 0.041 0.000 1.154 71 P CA 1.820 64.932 63.100 0.019 0.000 0.872 71 P CB 0.186 31.892 31.700 0.011 0.000 0.790 72 E N -1.865 118.367 120.200 0.053 0.000 2.110 72 E HA -0.169 4.111 4.350 -0.116 0.000 0.193 72 E C 1.728 178.375 176.600 0.077 0.000 0.988 72 E CA 0.873 57.306 56.400 0.054 0.000 0.804 72 E CB -1.032 28.699 29.700 0.051 0.000 0.745 72 E HN 0.275 nan 8.360 nan 0.000 0.458 73 F N 0.734 120.666 119.950 -0.032 0.000 2.146 73 F HA -0.113 4.347 4.527 -0.111 0.000 0.298 73 F C 1.790 177.570 175.800 -0.034 0.000 1.096 73 F CA 1.219 59.199 58.000 -0.033 0.000 1.275 73 F CB -0.088 38.884 39.000 -0.047 0.000 1.008 73 F HN -0.057 nan 8.300 nan 0.000 0.480 74 I N -0.454 120.108 120.570 -0.013 0.000 2.163 74 I HA -0.316 3.784 4.170 -0.116 0.000 0.243 74 I C 2.278 178.354 176.117 -0.067 0.000 1.085 74 I CA 1.350 62.590 61.300 -0.099 0.000 1.347 74 I CB -0.778 37.170 38.000 -0.088 0.000 1.044 74 I HN 0.004 nan 8.210 nan 0.000 0.408 75 V N 1.036 120.937 119.914 -0.021 0.000 2.343 75 V HA -0.317 3.734 4.120 -0.116 0.000 0.247 75 V C 2.556 178.619 176.094 -0.050 0.000 1.051 75 V CA 1.995 64.298 62.300 0.004 0.000 1.036 75 V CB -0.771 31.060 31.823 0.013 0.000 0.654 75 V HN 0.436 nan 8.190 nan 0.000 0.451 76 K N 0.033 120.368 120.400 -0.108 0.000 2.026 76 K HA -0.151 4.099 4.320 -0.116 0.000 0.208 76 K C 2.099 178.592 176.600 -0.180 0.000 1.048 76 K CA 1.697 57.907 56.287 -0.129 0.000 0.929 76 K CB -0.171 32.247 32.500 -0.138 0.000 0.713 76 K HN 0.351 nan 8.250 nan 0.000 0.439 77 V N 1.530 121.250 119.914 -0.322 0.000 2.358 77 V HA -0.218 3.832 4.120 -0.116 0.000 0.246 77 V C 2.616 178.637 176.094 -0.123 0.000 1.047 77 V CA 2.019 64.145 62.300 -0.290 0.000 1.035 77 V CB -0.617 30.925 31.823 -0.468 0.000 0.658 77 V HN 0.419 nan 8.190 nan 0.000 0.452 78 R N 0.359 120.808 120.500 -0.086 0.000 2.083 78 R HA -0.205 4.066 4.340 -0.116 0.000 0.237 78 R C 2.369 178.659 176.300 -0.017 0.000 1.137 78 R CA 1.869 57.954 56.100 -0.025 0.000 0.951 78 R CB -0.183 30.133 30.300 0.026 0.000 0.851 78 R HN 0.450 nan 8.270 nan 0.000 0.434 79 K N 0.292 120.676 120.400 -0.026 0.000 2.103 79 K HA -0.138 4.113 4.320 -0.116 0.000 0.204 79 K C 2.097 178.686 176.600 -0.018 0.000 1.052 79 K CA 1.208 57.484 56.287 -0.018 0.000 0.945 79 K CB -0.074 32.415 32.500 -0.018 0.000 0.722 79 K HN 0.131 nan 8.250 nan 0.000 0.443 80 K N 1.255 121.638 120.400 -0.029 0.000 2.211 80 K HA -0.124 4.126 4.320 -0.116 0.000 0.204 80 K C 1.427 178.027 176.600 0.000 0.000 1.047 80 K CA 1.076 57.351 56.287 -0.020 0.000 0.935 80 K CB 0.073 32.550 32.500 -0.037 0.000 0.728 80 K HN 0.119 nan 8.250 nan 0.000 0.452 81 L N 0.669 121.900 121.223 0.012 0.000 2.607 81 L HA 0.111 4.381 4.340 -0.116 0.000 0.228 81 L C 0.060 176.938 176.870 0.014 0.000 1.123 81 L CA -0.207 54.652 54.840 0.031 0.000 0.890 81 L CB 0.242 42.349 42.059 0.081 0.000 1.103 81 L HN 0.019 nan 8.230 nan 0.000 0.468 82 S N 1.119 116.821 115.700 0.003 0.000 3.559 82 S HA -0.163 4.238 4.470 -0.116 0.000 0.369 82 S C 0.046 174.641 174.600 -0.009 0.000 0.987 82 S CA 0.539 58.736 58.200 -0.004 0.000 1.187 82 S CB -1.732 61.465 63.200 -0.004 0.000 0.914 82 S HN 0.299 nan 8.310 nan 0.000 0.480 83 L N 1.128 122.344 121.223 -0.011 0.000 2.334 83 L HA 0.555 4.825 4.340 -0.116 0.000 0.276 83 L C 1.164 178.010 176.870 -0.040 0.000 1.014 83 L CA -0.808 54.015 54.840 -0.028 0.000 0.815 83 L CB 1.623 43.665 42.059 -0.028 0.000 1.268 83 L HN 0.397 nan 8.230 nan 0.000 0.428 84 T N -1.787 112.740 114.554 -0.045 0.000 2.754 84 T HA 0.110 4.390 4.350 -0.116 0.000 0.286 84 T C 0.787 175.445 174.700 -0.071 0.000 0.997 84 T CA -0.433 61.642 62.100 -0.040 0.000 0.982 84 T CB 0.867 69.716 68.868 -0.031 0.000 1.027 84 T HN 0.635 nan 8.240 nan 0.000 0.529 85 Q N -0.123 119.656 119.800 -0.035 0.000 2.170 85 Q HA -0.120 4.150 4.340 -0.116 0.000 0.203 85 Q C 2.354 178.312 176.000 -0.070 0.000 0.976 85 Q CA 1.409 57.197 55.803 -0.024 0.000 0.858 85 Q CB -0.176 28.597 28.738 0.058 0.000 0.907 85 Q HN 0.770 nan 8.270 nan 0.000 0.433 86 K N 1.226 121.596 120.400 -0.049 0.000 2.057 86 K HA -0.176 4.075 4.320 -0.116 0.000 0.206 86 K C 1.636 178.195 176.600 -0.069 0.000 1.050 86 K CA 1.305 57.567 56.287 -0.042 0.000 0.935 86 K CB 0.159 32.644 32.500 -0.026 0.000 0.715 86 K HN 0.166 nan 8.250 nan 0.000 0.439 87 E N 0.141 120.291 120.200 -0.083 0.000 2.072 87 E HA -0.164 4.116 4.350 -0.116 0.000 0.191 87 E C 1.989 178.514 176.600 -0.125 0.000 0.985 87 E CA 1.044 57.393 56.400 -0.084 0.000 0.801 87 E CB -0.112 29.547 29.700 -0.068 0.000 0.750 87 E HN 0.427 nan 8.360 nan 0.000 0.452 88 A N 1.078 123.751 122.820 -0.246 0.000 1.902 88 A HA -0.197 4.053 4.320 -0.116 0.000 0.217 88 A C 2.347 179.677 177.584 -0.423 0.000 1.181 88 A CA 1.731 53.501 52.037 -0.446 0.000 0.623 88 A CB -0.528 17.785 19.000 -1.145 0.000 0.818 88 A HN 0.139 nan 8.150 nan 0.000 0.443 89 S N -0.051 115.458 115.700 -0.318 0.000 2.359 89 S HA -0.211 4.189 4.470 -0.116 0.000 0.224 89 S C 1.831 176.494 174.600 0.105 0.000 1.035 89 S CA 1.725 59.988 58.200 0.105 0.000 1.018 89 S CB -0.373 62.901 63.200 0.123 0.000 0.876 89 S HN 0.723 nan 8.310 nan 0.000 0.448 90 E N 0.633 120.843 120.200 0.017 0.000 2.051 90 E HA -0.084 4.197 4.350 -0.116 0.000 0.192 90 E C 2.009 178.605 176.600 -0.008 0.000 0.991 90 E CA 1.138 57.542 56.400 0.007 0.000 0.799 90 E CB -0.244 29.443 29.700 -0.022 0.000 0.748 90 E HN 0.470 nan 8.360 nan 0.000 0.449 91 I N -0.325 120.216 120.570 -0.048 0.000 2.286 91 I HA -0.192 3.908 4.170 -0.116 0.000 0.245 91 I C 1.709 177.695 176.117 -0.218 0.000 1.104 91 I CA 1.003 62.199 61.300 -0.174 0.000 1.397 91 I CB -0.012 37.809 38.000 -0.298 0.000 1.072 91 I HN 0.035 nan 8.210 nan 0.000 0.417 92 F N 0.464 120.433 119.950 0.031 0.000 2.317 92 F HA 0.323 4.781 4.527 -0.115 0.000 0.293 92 F C 1.324 177.218 175.800 0.156 0.000 1.085 92 F CA 0.777 58.858 58.000 0.134 0.000 1.390 92 F CB -0.228 38.944 39.000 0.286 0.000 1.077 92 F HN 0.097 nan 8.300 nan 0.000 0.517 93 G N -1.193 107.819 108.800 0.354 0.000 2.459 93 G HA2 0.384 4.274 3.960 -0.116 0.000 0.685 93 G HA3 0.384 4.274 3.960 -0.116 0.000 0.685 93 G C 0.260 175.364 174.900 0.340 0.000 1.303 93 G CA -0.542 44.709 45.100 0.252 0.000 0.907 93 G HN 0.840 nan 8.290 nan 0.000 0.632 94 G N -1.341 107.598 108.800 0.232 0.000 2.813 94 G HA2 0.606 4.496 3.960 -0.116 0.000 0.194 94 G HA3 0.606 4.496 3.960 -0.116 0.000 0.194 94 G C 1.648 176.625 174.900 0.128 0.000 1.010 94 G CA 1.283 46.533 45.100 0.249 0.000 0.771 94 G HN 3.221 nan 8.290 nan 0.000 0.485 95 G N -1.403 107.456 108.800 0.099 0.000 2.592 95 G HA2 0.276 4.166 3.960 -0.116 0.000 0.684 95 G HA3 0.276 4.166 3.960 -0.116 0.000 0.684 95 G C -0.124 174.794 174.900 0.030 0.000 1.291 95 G CA -0.011 45.119 45.100 0.050 0.000 0.891 95 G HN 1.410 nan 8.290 nan 0.000 0.544 96 V N 1.889 121.810 119.914 0.012 0.000 2.599 96 V HA 0.248 4.298 4.120 -0.116 0.000 0.300 96 V C 1.346 177.428 176.094 -0.020 0.000 1.034 96 V CA 1.295 63.595 62.300 0.000 0.000 1.115 96 V CB 0.936 32.758 31.823 -0.002 0.000 0.934 96 V HN 1.275 nan 8.190 nan 0.000 0.485 97 N N 1.888 120.575 118.700 -0.022 0.000 2.828 97 N HA -0.252 4.419 4.740 -0.116 0.000 0.248 97 N C 1.178 176.609 175.510 -0.132 0.000 1.044 97 N CA 1.225 54.246 53.050 -0.049 0.000 0.851 97 N CB -1.186 37.272 38.487 -0.048 0.000 1.136 97 N HN 0.882 nan 8.380 nan 0.000 0.572 98 A N -0.138 122.591 122.820 -0.151 0.000 1.865 98 A HA -0.077 4.173 4.320 -0.116 0.000 0.217 98 A C 1.936 178.997 177.584 -0.873 0.000 1.191 98 A CA 1.732 53.466 52.037 -0.505 0.000 0.623 98 A CB -0.734 18.122 19.000 -0.241 0.000 0.826 98 A HN 0.226 nan 8.150 nan 0.000 0.444 99 F N 0.632 120.300 119.950 -0.469 0.000 2.259 99 F HA -0.100 4.359 4.527 -0.113 0.000 0.298 99 F C 2.967 178.677 175.800 -0.150 0.000 1.088 99 F CA 1.278 59.143 58.000 -0.225 0.000 1.358 99 F CB -0.366 38.619 39.000 -0.025 0.000 1.040 99 F HN 0.352 nan 8.300 nan 0.000 0.505 100 S N 0.401 116.105 115.700 0.008 0.000 2.382 100 S HA -0.198 4.202 4.470 -0.116 0.000 0.228 100 S C 2.241 176.807 174.600 -0.057 0.000 1.027 100 S CA 1.111 59.305 58.200 -0.011 0.000 0.991 100 S CB -0.286 62.907 63.200 -0.013 0.000 0.823 100 S HN 0.377 nan 8.310 nan 0.000 0.469 101 R N -0.782 119.629 120.500 -0.148 0.000 2.073 101 R HA 0.005 4.275 4.340 -0.116 0.000 0.229 101 R C 2.243 178.521 176.300 -0.036 0.000 1.120 101 R CA 1.562 57.592 56.100 -0.118 0.000 0.967 101 R CB -0.577 29.623 30.300 -0.167 0.000 0.862 101 R HN 0.500 nan 8.270 nan 0.000 0.436 102 Y N 1.336 121.570 120.300 -0.110 0.000 2.207 102 Y HA -0.153 4.328 4.550 -0.114 0.000 0.287 102 Y C 1.928 177.751 175.900 -0.130 0.000 1.156 102 Y CA 0.854 58.846 58.100 -0.179 0.000 1.182 102 Y CB -0.516 37.712 38.460 -0.386 0.000 0.979 102 Y HN 0.165 nan 8.280 nan 0.000 0.521 103 E N -0.211 120.027 120.200 0.063 0.000 2.299 103 E HA -0.073 4.207 4.350 -0.116 0.000 0.193 103 E C 1.593 178.209 176.600 0.026 0.000 0.998 103 E CA 0.359 56.785 56.400 0.043 0.000 0.851 103 E CB -0.062 29.675 29.700 0.061 0.000 0.795 103 E HN 0.425 nan 8.360 nan 0.000 0.492 104 K N -0.156 120.255 120.400 0.018 0.000 2.487 104 K HA 0.053 4.303 4.320 -0.116 0.000 0.192 104 K C 0.905 177.508 176.600 0.005 0.000 1.027 104 K CA 0.458 56.750 56.287 0.008 0.000 1.054 104 K CB 0.533 33.034 32.500 0.001 0.000 0.824 104 K HN 0.196 nan 8.250 nan 0.000 0.510 105 G N 1.788 110.594 108.800 0.011 0.000 2.147 105 G HA2 -0.234 3.657 3.960 -0.116 0.000 0.244 105 G HA3 -0.234 3.657 3.960 -0.116 0.000 0.244 105 G C 0.305 175.202 174.900 -0.004 0.000 1.005 105 G CA 0.218 45.316 45.100 -0.003 0.000 0.713 105 G HN 0.270 nan 8.290 nan 0.000 0.515 106 N N 0.339 119.046 118.700 0.012 0.000 2.280 106 N HA 0.508 5.179 4.740 -0.116 0.000 0.192 106 N C 0.715 176.238 175.510 0.022 0.000 1.109 106 N CA 1.092 54.145 53.050 0.005 0.000 0.855 106 N CB 0.692 39.178 38.487 -0.003 0.000 0.974 106 N HN 1.248 nan 8.380 nan 0.000 0.482 107 A N -0.261 122.599 122.820 0.067 0.000 2.605 107 A HA 0.407 4.657 4.320 -0.116 0.000 0.294 107 A C -1.251 176.396 177.584 0.105 0.000 1.062 107 A CA -0.696 51.408 52.037 0.112 0.000 0.682 107 A CB 1.351 20.455 19.000 0.172 0.000 1.278 107 A HN -0.097 nan 8.150 nan 0.000 0.410 108 Q N 1.414 121.221 119.800 0.011 0.000 2.279 108 Q HA 0.405 4.676 4.340 -0.116 0.000 0.256 108 Q C -2.288 173.588 176.000 -0.207 0.000 0.937 108 Q CA -1.448 54.278 55.803 -0.128 0.000 0.933 108 Q CB 1.255 29.923 28.738 -0.116 0.000 1.189 108 Q HN 0.481 nan 8.270 nan 0.000 0.417 109 P HA -0.014 nan 4.420 nan 0.000 0.272 109 P C -0.206 176.999 177.300 -0.160 0.000 1.230 109 P CA -0.191 62.541 63.100 -0.612 0.000 0.788 109 P CB 0.442 31.601 31.700 -0.901 0.000 0.949 110 H N 2.799 121.816 119.070 -0.089 0.000 2.972 110 H HA -0.011 4.477 4.556 -0.113 0.000 0.343 110 H C -1.410 173.891 175.328 -0.046 0.000 1.054 110 H CA -0.793 55.239 56.048 -0.027 0.000 1.412 110 H CB 0.362 30.143 29.762 0.032 0.000 1.385 110 H HN 0.212 nan 8.280 nan 0.000 0.600 111 P HA -0.159 nan 4.420 nan 0.000 0.217 111 P C 1.405 178.746 177.300 0.069 0.000 1.151 111 P CA 1.644 64.674 63.100 -0.117 0.000 0.849 111 P CB 0.245 31.826 31.700 -0.199 0.000 0.787 112 S N -1.710 114.179 115.700 0.315 0.000 2.406 112 S HA -0.081 4.319 4.470 -0.116 0.000 0.228 112 S C 1.803 176.531 174.600 0.214 0.000 1.020 112 S CA 1.517 59.877 58.200 0.267 0.000 0.965 112 S CB -1.053 62.315 63.200 0.280 0.000 0.798 112 S HN 0.285 nan 8.310 nan 0.000 0.488 113 T N 2.758 117.445 114.554 0.223 0.000 2.737 113 T HA 0.042 4.322 4.350 -0.116 0.000 0.265 113 T C 1.735 176.502 174.700 0.112 0.000 1.038 113 T CA 1.002 63.221 62.100 0.199 0.000 1.144 113 T CB -0.371 68.585 68.868 0.146 0.000 0.866 113 T HN 0.319 nan 8.240 nan 0.000 0.434 114 I N 0.836 121.419 120.570 0.021 0.000 2.163 114 I HA -0.217 3.884 4.170 -0.116 0.000 0.243 114 I C 2.581 178.744 176.117 0.076 0.000 1.085 114 I CA 1.482 62.779 61.300 -0.005 0.000 1.347 114 I CB -0.335 37.625 38.000 -0.066 0.000 1.044 114 I HN 0.208 nan 8.210 nan 0.000 0.408 115 K N 0.216 120.667 120.400 0.085 0.000 2.057 115 K HA -0.180 4.070 4.320 -0.116 0.000 0.206 115 K C 2.080 178.775 176.600 0.158 0.000 1.050 115 K CA 1.096 57.444 56.287 0.103 0.000 0.935 115 K CB -0.249 32.300 32.500 0.082 0.000 0.715 115 K HN 0.094 nan 8.250 nan 0.000 0.439 116 L N 1.526 122.871 121.223 0.203 0.000 2.042 116 L HA -0.159 4.111 4.340 -0.116 0.000 0.210 116 L C 1.908 179.007 176.870 0.382 0.000 1.076 116 L CA 1.525 56.540 54.840 0.293 0.000 0.749 116 L CB -0.451 41.831 42.059 0.372 0.000 0.893 116 L HN 0.153 nan 8.230 nan 0.000 0.432 117 L N -1.173 120.221 121.223 0.283 0.000 2.042 117 L HA -0.238 4.032 4.340 -0.116 0.000 0.210 117 L C 2.751 179.762 176.870 0.234 0.000 1.076 117 L CA 1.268 56.196 54.840 0.146 0.000 0.749 117 L CB -0.484 41.571 42.059 -0.007 0.000 0.893 117 L HN 0.229 nan 8.230 nan 0.000 0.432 118 R N -0.672 119.998 120.500 0.284 0.000 2.081 118 R HA -0.137 4.134 4.340 -0.116 0.000 0.235 118 R C 2.188 178.631 176.300 0.239 0.000 1.131 118 R CA 1.407 57.685 56.100 0.298 0.000 0.960 118 R CB -0.495 29.910 30.300 0.174 0.000 0.856 118 R HN 0.239 nan 8.270 nan 0.000 0.436 119 V N 1.300 121.349 119.914 0.226 0.000 2.379 119 V HA -0.181 3.869 4.120 -0.116 0.000 0.245 119 V C 2.287 178.548 176.094 0.279 0.000 1.044 119 V CA 1.401 63.852 62.300 0.252 0.000 1.036 119 V CB -0.337 31.597 31.823 0.185 0.000 0.664 119 V HN 0.259 nan 8.190 nan 0.000 0.453 120 L N 0.076 121.454 121.223 0.259 0.000 2.201 120 L HA -0.168 4.103 4.340 -0.116 0.000 0.212 120 L C 2.329 179.296 176.870 0.161 0.000 1.105 120 L CA 1.568 56.552 54.840 0.240 0.000 0.775 120 L CB -0.498 41.771 42.059 0.349 0.000 0.913 120 L HN 0.394 nan 8.230 nan 0.000 0.440 121 D N 0.432 120.909 120.400 0.129 0.000 2.104 121 D HA -0.222 4.349 4.640 -0.116 0.000 0.194 121 D C 2.097 178.419 176.300 0.037 0.000 0.994 121 D CA 1.590 55.622 54.000 0.053 0.000 0.830 121 D CB 0.178 41.035 40.800 0.096 0.000 0.959 121 D HN 0.125 nan 8.370 nan 0.000 0.452 122 K N -1.507 118.916 120.400 0.038 0.000 2.314 122 K HA 0.032 4.282 4.320 -0.116 0.000 0.198 122 K C 0.296 176.694 176.600 -0.337 0.000 1.045 122 K CA 0.512 56.719 56.287 -0.132 0.000 0.988 122 K CB 0.319 32.732 32.500 -0.144 0.000 0.783 122 K HN 0.303 nan 8.250 nan 0.000 0.484 123 H N 0.333 119.437 119.070 0.057 0.000 2.336 123 H HA 0.140 4.627 4.556 -0.116 0.000 0.230 123 H C -2.141 173.214 175.328 0.045 0.000 1.426 123 H CA -1.669 54.406 56.048 0.045 0.000 1.359 123 H CB 0.995 30.784 29.762 0.044 0.000 1.555 123 H HN 0.055 nan 8.280 nan 0.000 0.512 124 P HA -0.162 nan 4.420 nan 0.000 0.225 124 P C 1.425 178.766 177.300 0.068 0.000 1.148 124 P CA 0.908 64.057 63.100 0.080 0.000 0.779 124 P CB 0.396 32.122 31.700 0.044 0.000 0.780 125 E N 0.794 121.040 120.200 0.077 0.000 2.338 125 E HA -0.114 4.167 4.350 -0.116 0.000 0.197 125 E C 1.766 178.391 176.600 0.041 0.000 1.007 125 E CA 0.667 57.100 56.400 0.055 0.000 0.849 125 E CB -1.143 28.593 29.700 0.061 0.000 0.774 125 E HN 0.326 nan 8.360 nan 0.000 0.506 126 L N 0.533 121.790 121.223 0.057 0.000 2.552 126 L HA -0.030 4.241 4.340 -0.116 0.000 0.227 126 L C 2.357 179.218 176.870 -0.015 0.000 1.146 126 L CA -0.083 54.768 54.840 0.018 0.000 0.858 126 L CB -0.366 41.706 42.059 0.023 0.000 0.969 126 L HN 0.108 nan 8.230 nan 0.000 0.451 127 L N 1.584 122.800 121.223 -0.012 0.000 2.043 127 L HA -0.263 4.007 4.340 -0.116 0.000 0.212 127 L C 2.212 179.036 176.870 -0.076 0.000 1.075 127 L CA 2.411 57.216 54.840 -0.060 0.000 0.752 127 L CB -0.712 41.327 42.059 -0.032 0.000 0.891 127 L HN 0.542 nan 8.230 nan 0.000 0.432 128 N N -1.184 117.488 118.700 -0.046 0.000 2.272 128 N HA -0.239 4.431 4.740 -0.116 0.000 0.185 128 N C 1.508 176.987 175.510 -0.053 0.000 1.014 128 N CA 1.750 54.773 53.050 -0.046 0.000 0.870 128 N CB -0.544 37.926 38.487 -0.028 0.000 0.975 128 N HN 0.559 nan 8.380 nan 0.000 0.433 129 E N -0.035 120.133 120.200 -0.053 0.000 2.208 129 E HA -0.034 4.247 4.350 -0.116 0.000 0.193 129 E C 1.686 178.243 176.600 -0.071 0.000 0.988 129 E CA 1.105 57.474 56.400 -0.053 0.000 0.828 129 E CB -0.105 29.568 29.700 -0.044 0.000 0.763 129 E HN 0.796 nan 8.360 nan 0.000 0.478 130 I N -1.257 119.250 120.570 -0.106 0.000 4.057 130 I HA 0.192 4.293 4.170 -0.116 0.000 0.334 130 I C 1.066 177.088 176.117 -0.158 0.000 1.308 130 I CA -0.496 60.718 61.300 -0.143 0.000 1.125 130 I CB 0.218 38.089 38.000 -0.216 0.000 1.034 130 I HN -0.149 nan 8.210 nan 0.000 0.401 131 R N 0.000 120.420 120.500 -0.134 0.000 2.786 131 R HA 0.000 4.271 4.340 -0.116 0.000 0.208 131 R CA 0.000 56.029 56.100 -0.118 0.000 0.921 131 R CB 0.000 30.232 30.300 -0.114 0.000 0.687 131 R HN 0.000 nan 8.270 nan 0.000 0.535