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 3lsz_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLKIYGVYRS RASRPLWLLA ELDLPFEHVP VIQANRVAHP HGPEAPLNTA DATA SEQUENCE SAAYLAVNPL GQIPCLEEEG LILTESLAIT LHIARTQGGQ LGPRSEPEDA DATA SEQUENCE LXVSWSLFAA TAVEPPALEI QLIQRSGGGT SPEGQAAIAI AAERLRRPLA DATA SEQUENCE RLERHFAAED YLVGGRFTVA DLNLAETLRY GQAHPALLEP FPAVAAWLDR DATA SEQUENCE CQSRPAFRLX XERRAAEGHH HHH 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.651 174.600 0.086 0.000 1.055 1 S CA 0.000 58.239 58.200 0.064 0.000 1.107 1 S CB 0.000 63.231 63.200 0.052 0.000 0.593 2 L N 3.955 125.241 121.223 0.106 0.000 2.260 2 L HA 0.645 4.986 4.340 0.000 0.000 0.289 2 L C -0.622 176.344 176.870 0.159 0.000 1.057 2 L CA 0.411 55.330 54.840 0.133 0.000 0.811 2 L CB 0.370 42.514 42.059 0.141 0.000 1.184 2 L HN 0.623 nan 8.230 nan 0.000 0.429 3 K N 6.481 126.960 120.400 0.132 0.000 2.244 3 K HA 0.579 4.899 4.320 0.000 0.000 0.260 3 K C -1.201 175.445 176.600 0.076 0.000 0.951 3 K CA -0.778 55.551 56.287 0.070 0.000 0.826 3 K CB 2.107 34.594 32.500 -0.021 0.000 1.108 3 K HN 0.432 nan 8.250 nan 0.000 0.433 4 I N 3.794 124.400 120.570 0.061 0.000 2.389 4 I HA 0.258 4.428 4.170 0.000 0.000 0.288 4 I C -0.786 175.358 176.117 0.046 0.000 0.999 4 I CA -0.772 60.570 61.300 0.070 0.000 1.129 4 I CB 0.945 38.913 38.000 -0.054 0.000 1.288 4 I HN 0.547 nan 8.210 nan 0.000 0.444 5 Y N 3.523 123.927 120.300 0.173 0.000 2.330 5 Y HA 0.681 5.231 4.550 0.000 0.000 0.336 5 Y C 0.940 176.905 175.900 0.108 0.000 1.036 5 Y CA -0.323 57.884 58.100 0.180 0.000 1.125 5 Y CB 1.948 40.576 38.460 0.280 0.000 1.194 5 Y HN 0.763 nan 8.280 nan 0.000 0.469 6 G N 0.782 109.709 108.800 0.210 0.000 2.535 6 G HA2 0.204 4.164 3.960 0.000 0.000 0.662 6 G HA3 0.204 4.164 3.960 0.000 0.000 0.662 6 G C -1.170 173.840 174.900 0.185 0.000 1.417 6 G CA -0.792 44.381 45.100 0.121 0.000 0.866 6 G HN 0.882 nan 8.290 nan 0.000 0.647 7 V N 0.557 120.538 119.914 0.111 0.000 3.133 7 V HA 0.544 4.664 4.120 0.000 0.000 0.305 7 V C 1.552 177.715 176.094 0.116 0.000 1.084 7 V CA -0.172 62.214 62.300 0.143 0.000 1.089 7 V CB 0.581 32.469 31.823 0.109 0.000 1.073 7 V HN 0.788 nan 8.190 nan 0.000 0.477 8 Y N 0.463 120.861 120.300 0.164 0.000 2.207 8 Y HA -0.010 4.540 4.550 0.000 0.000 0.287 8 Y C 2.210 178.146 175.900 0.059 0.000 1.156 8 Y CA 1.672 59.830 58.100 0.096 0.000 1.182 8 Y CB -0.133 38.370 38.460 0.071 0.000 0.979 8 Y HN 0.522 nan 8.280 nan 0.000 0.521 9 R N 1.227 121.852 120.500 0.209 0.000 4.556 9 R HA 0.173 4.513 4.340 0.000 0.000 0.197 9 R C -0.222 176.147 176.300 0.116 0.000 1.791 9 R CA 0.336 56.519 56.100 0.137 0.000 1.526 9 R CB -0.417 29.948 30.300 0.109 0.000 1.410 9 R HN 0.220 nan 8.270 nan 0.000 0.826 10 S N -1.924 113.846 115.700 0.117 0.000 2.671 10 S HA 0.205 4.675 4.470 0.000 0.000 0.270 10 S C 0.310 174.979 174.600 0.115 0.000 1.166 10 S CA -1.140 57.129 58.200 0.114 0.000 0.868 10 S CB 1.030 64.282 63.200 0.088 0.000 1.190 10 S HN 0.328 nan 8.310 nan 0.000 0.494 11 R N 0.240 120.815 120.500 0.124 0.000 2.357 11 R HA 0.158 4.498 4.340 0.000 0.000 0.202 11 R C 1.984 178.331 176.300 0.077 0.000 1.047 11 R CA 0.839 57.008 56.100 0.115 0.000 1.034 11 R CB -0.695 29.687 30.300 0.136 0.000 0.875 11 R HN 0.694 nan 8.270 nan 0.000 0.473 12 A N 0.964 123.817 122.820 0.055 0.000 2.172 12 A HA -0.126 4.194 4.320 0.000 0.000 0.216 12 A C 2.109 179.671 177.584 -0.036 0.000 1.154 12 A CA 1.351 53.388 52.037 -0.001 0.000 0.701 12 A CB -0.299 18.689 19.000 -0.019 0.000 0.789 12 A HN 0.388 nan 8.150 nan 0.000 0.465 13 S N 0.127 115.845 115.700 0.030 0.000 2.442 13 S HA -0.209 4.261 4.470 0.000 0.000 0.236 13 S C 1.874 176.571 174.600 0.161 0.000 1.007 13 S CA 1.180 59.432 58.200 0.086 0.000 0.965 13 S CB -0.373 62.896 63.200 0.114 0.000 0.773 13 S HN 0.668 nan 8.310 nan 0.000 0.504 14 R N 1.966 122.545 120.500 0.130 0.000 2.061 14 R HA 0.041 4.381 4.340 0.000 0.000 0.230 14 R C -0.424 175.919 176.300 0.072 0.000 1.140 14 R CA 1.628 57.818 56.100 0.150 0.000 0.940 14 R CB -1.481 28.875 30.300 0.094 0.000 0.839 14 R HN 0.439 nan 8.270 nan 0.000 0.429 15 P HA -0.107 nan 4.420 nan 0.000 0.220 15 P C 1.223 178.430 177.300 -0.155 0.000 1.152 15 P CA 1.229 64.269 63.100 -0.100 0.000 0.812 15 P CB 0.021 31.644 31.700 -0.129 0.000 0.792 16 L N -1.852 119.283 121.223 -0.147 0.000 2.083 16 L HA -0.106 4.234 4.340 0.000 0.000 0.209 16 L C 2.729 179.668 176.870 0.115 0.000 1.083 16 L CA 1.281 56.025 54.840 -0.160 0.000 0.752 16 L CB -1.030 40.844 42.059 -0.308 0.000 0.899 16 L HN 0.083 nan 8.230 nan 0.000 0.433 17 W N 1.065 122.357 121.300 -0.013 0.000 2.378 17 W HA -0.217 4.443 4.660 0.000 0.000 0.313 17 W C 2.240 178.789 176.519 0.051 0.000 1.197 17 W CA 1.349 58.728 57.345 0.056 0.000 1.304 17 W CB -0.765 28.764 29.460 0.115 0.000 1.148 17 W HN 0.076 nan 8.180 nan 0.000 0.494 18 L N 1.060 122.315 121.223 0.054 0.000 2.042 18 L HA -0.182 4.158 4.340 0.000 0.000 0.210 18 L C 2.478 179.334 176.870 -0.022 0.000 1.076 18 L CA 2.084 56.868 54.840 -0.094 0.000 0.749 18 L CB -1.187 40.781 42.059 -0.152 0.000 0.893 18 L HN 0.040 nan 8.230 nan 0.000 0.432 19 L N -0.697 120.486 121.223 -0.067 0.000 2.131 19 L HA -0.174 4.166 4.340 0.000 0.000 0.210 19 L C 2.602 179.519 176.870 0.078 0.000 1.092 19 L CA 1.073 55.859 54.840 -0.089 0.000 0.759 19 L CB -0.833 40.979 42.059 -0.412 0.000 0.903 19 L HN 0.399 nan 8.230 nan 0.000 0.435 20 A N -0.669 122.243 122.820 0.153 0.000 1.968 20 A HA -0.137 4.183 4.320 0.000 0.000 0.217 20 A C 2.210 179.898 177.584 0.173 0.000 1.169 20 A CA 1.049 53.203 52.037 0.195 0.000 0.638 20 A CB -0.215 18.926 19.000 0.236 0.000 0.812 20 A HN 0.314 nan 8.150 nan 0.000 0.446 21 E N 0.076 120.388 120.200 0.186 0.000 2.106 21 E HA -0.100 4.250 4.350 0.000 0.000 0.192 21 E C 1.794 178.449 176.600 0.090 0.000 0.984 21 E CA 0.989 57.479 56.400 0.149 0.000 0.806 21 E CB -0.228 29.556 29.700 0.139 0.000 0.750 21 E HN 0.685 nan 8.360 nan 0.000 0.458 22 L N 0.015 121.278 121.223 0.068 0.000 2.477 22 L HA 0.043 4.383 4.340 0.000 0.000 0.220 22 L C 0.394 177.302 176.870 0.062 0.000 1.106 22 L CA 0.027 54.896 54.840 0.047 0.000 0.851 22 L CB -0.078 41.993 42.059 0.019 0.000 0.994 22 L HN 0.033 nan 8.230 nan 0.000 0.462 23 D N 0.703 121.156 120.400 0.089 0.000 2.723 23 D HA -0.214 4.426 4.640 0.000 0.000 0.236 23 D C -0.231 176.134 176.300 0.107 0.000 1.138 23 D CA 0.366 54.427 54.000 0.101 0.000 0.676 23 D CB -0.758 40.085 40.800 0.072 0.000 1.069 23 D HN 0.039 nan 8.370 nan 0.000 0.430 24 L N 0.840 122.141 121.223 0.130 0.000 2.305 24 L HA 0.534 4.874 4.340 0.000 0.000 0.281 24 L C -1.831 175.187 176.870 0.247 0.000 1.085 24 L CA -1.362 53.561 54.840 0.138 0.000 0.813 24 L CB 0.646 42.759 42.059 0.090 0.000 1.157 24 L HN -0.062 nan 8.230 nan 0.000 0.436 25 P HA 0.273 nan 4.420 nan 0.000 0.271 25 P C -1.340 176.104 177.300 0.240 0.000 1.216 25 P CA 0.086 63.267 63.100 0.135 0.000 0.771 25 P CB 0.526 32.259 31.700 0.055 0.000 0.864 26 F N -1.646 118.310 119.950 0.010 0.000 2.741 26 F HA 0.483 5.010 4.527 0.000 0.000 0.311 26 F C -1.310 174.494 175.800 0.007 0.000 1.149 26 F CA -1.326 56.676 58.000 0.004 0.000 0.930 26 F CB 1.494 40.489 39.000 -0.008 0.000 1.312 26 F HN 0.252 nan 8.300 nan 0.000 0.450 27 E N 1.562 121.774 120.200 0.020 0.000 2.081 27 E HA 0.156 4.506 4.350 0.000 0.000 0.276 27 E C -1.390 175.235 176.600 0.041 0.000 0.950 27 E CA -0.560 55.785 56.400 -0.092 0.000 0.776 27 E CB 0.535 30.214 29.700 -0.035 0.000 1.094 27 E HN 0.820 nan 8.360 nan 0.000 0.402 28 H N 4.061 123.001 119.070 -0.216 0.000 2.723 28 H HA 0.255 4.811 4.556 0.000 0.000 0.294 28 H C -0.953 174.321 175.328 -0.089 0.000 1.079 28 H CA -0.796 55.250 56.048 -0.004 0.000 1.411 28 H CB 0.797 30.560 29.762 0.001 0.000 1.439 28 H HN 0.206 nan 8.280 nan 0.000 0.474 29 V N 8.620 128.553 119.914 0.031 0.000 2.294 29 V HA 0.180 4.300 4.120 0.000 0.000 0.272 29 V C -2.148 173.882 176.094 -0.107 0.000 1.027 29 V CA -1.820 60.383 62.300 -0.162 0.000 0.823 29 V CB 0.795 32.354 31.823 -0.440 0.000 1.030 29 V HN 0.817 nan 8.190 nan 0.000 0.457 30 P HA 0.169 nan 4.420 nan 0.000 0.267 30 P C -0.761 176.499 177.300 -0.065 0.000 1.209 30 P CA 0.270 63.260 63.100 -0.182 0.000 0.763 30 P CB 0.682 32.269 31.700 -0.189 0.000 0.816 31 V N 5.975 125.855 119.914 -0.056 0.000 2.524 31 V HA 0.358 4.478 4.120 0.000 0.000 0.297 31 V C -0.005 176.019 176.094 -0.117 0.000 1.035 31 V CA -0.551 61.664 62.300 -0.141 0.000 0.867 31 V CB 1.916 33.535 31.823 -0.339 0.000 1.004 31 V HN 0.489 nan 8.190 nan 0.000 0.426 32 I N 2.954 123.465 120.570 -0.097 0.000 2.676 32 I HA 0.499 4.669 4.170 0.000 0.000 0.309 32 I C 0.211 176.288 176.117 -0.066 0.000 0.990 32 I CA -0.671 60.596 61.300 -0.055 0.000 1.168 32 I CB 2.041 40.023 38.000 -0.030 0.000 1.343 32 I HN 0.665 nan 8.210 nan 0.000 0.482 33 Q N 4.145 123.926 119.800 -0.032 0.000 2.330 33 Q HA 0.160 4.500 4.340 0.000 0.000 0.279 33 Q C 0.890 176.870 176.000 -0.033 0.000 1.024 33 Q CA 0.571 56.359 55.803 -0.024 0.000 0.900 33 Q CB 1.023 29.761 28.738 0.000 0.000 1.221 33 Q HN 0.712 nan 8.270 nan 0.000 0.396 34 A N 3.324 126.122 122.820 -0.037 0.000 1.978 34 A HA -0.232 4.088 4.320 0.000 0.000 0.220 34 A C 1.501 179.057 177.584 -0.046 0.000 1.170 34 A CA 1.734 53.740 52.037 -0.052 0.000 0.636 34 A CB -0.590 18.377 19.000 -0.055 0.000 0.810 34 A HN 0.913 nan 8.150 nan 0.000 0.448 35 N N -0.329 118.354 118.700 -0.029 0.000 2.550 35 N HA -0.118 4.622 4.740 0.000 0.000 0.186 35 N C 1.145 176.638 175.510 -0.029 0.000 1.110 35 N CA 0.726 53.761 53.050 -0.027 0.000 0.912 35 N CB -0.354 38.124 38.487 -0.014 0.000 0.968 35 N HN 0.556 nan 8.380 nan 0.000 0.448 36 R N -0.003 120.481 120.500 -0.028 0.000 2.393 36 R HA 0.286 4.627 4.340 0.000 0.000 0.244 36 R C -0.419 175.859 176.300 -0.036 0.000 0.920 36 R CA -0.082 56.004 56.100 -0.023 0.000 1.076 36 R CB 0.877 31.172 30.300 -0.007 0.000 1.119 36 R HN 0.020 nan 8.270 nan 0.000 0.524 37 V N 0.147 120.027 119.914 -0.056 0.000 2.540 37 V HA 0.299 4.419 4.120 0.000 0.000 0.302 37 V C 0.853 176.874 176.094 -0.120 0.000 1.035 37 V CA -0.457 61.800 62.300 -0.072 0.000 0.873 37 V CB 1.646 33.429 31.823 -0.066 0.000 0.992 37 V HN 0.154 nan 8.190 nan 0.000 0.428 38 A N 2.977 125.691 122.820 -0.177 0.000 1.858 38 A HA -0.083 4.237 4.320 0.000 0.000 0.216 38 A C 0.926 178.180 177.584 -0.550 0.000 1.190 38 A CA 1.417 53.225 52.037 -0.382 0.000 0.617 38 A CB -0.253 18.470 19.000 -0.461 0.000 0.827 38 A HN 0.847 nan 8.150 nan 0.000 0.443 39 H N -1.125 117.934 119.070 -0.019 0.000 2.569 39 H HA 0.224 4.780 4.556 0.000 0.000 0.247 39 H C -2.085 173.216 175.328 -0.045 0.000 1.346 39 H CA -1.733 54.308 56.048 -0.012 0.000 1.502 39 H CB 0.568 30.336 29.762 0.010 0.000 1.512 39 H HN 0.338 nan 8.280 nan 0.000 0.502 40 P HA -0.193 nan 4.420 nan 0.000 0.220 40 P C 0.823 177.987 177.300 -0.227 0.000 1.144 40 P CA 1.413 64.403 63.100 -0.183 0.000 0.800 40 P CB 0.421 31.941 31.700 -0.301 0.000 0.772 41 H N -1.212 117.902 119.070 0.074 0.000 2.586 41 H HA 0.289 4.845 4.556 0.000 0.000 0.273 41 H C 1.377 176.734 175.328 0.049 0.000 0.997 41 H CA 0.040 56.121 56.048 0.055 0.000 1.177 41 H CB -0.064 29.725 29.762 0.045 0.000 1.471 41 H HN 0.106 nan 8.280 nan 0.000 0.538 42 G N 2.349 111.238 108.800 0.147 0.000 2.594 42 G HA2 0.058 4.018 3.960 0.000 0.000 0.243 42 G HA3 0.058 4.018 3.960 0.000 0.000 0.243 42 G C -0.839 174.103 174.900 0.069 0.000 1.229 42 G CA -0.809 44.349 45.100 0.098 0.000 0.843 42 G HN 0.074 nan 8.290 nan 0.000 0.578 43 P HA -0.084 nan 4.420 nan 0.000 0.219 43 P C 0.732 178.053 177.300 0.035 0.000 1.146 43 P CA 1.273 64.395 63.100 0.036 0.000 0.808 43 P CB 0.451 32.165 31.700 0.023 0.000 0.779 44 E N -0.748 119.474 120.200 0.036 0.000 2.548 44 E HA 0.323 4.673 4.350 0.000 0.000 0.206 44 E C 0.293 176.905 176.600 0.021 0.000 1.005 44 E CA -0.487 55.930 56.400 0.030 0.000 0.951 44 E CB 0.477 30.196 29.700 0.032 0.000 1.035 44 E HN 0.165 nan 8.360 nan 0.000 0.470 45 A N 3.452 126.288 122.820 0.027 0.000 2.450 45 A HA 0.252 4.572 4.320 0.000 0.000 0.255 45 A C -1.915 175.659 177.584 -0.016 0.000 1.096 45 A CA -1.076 50.967 52.037 0.010 0.000 0.778 45 A CB -0.135 18.875 19.000 0.017 0.000 1.031 45 A HN -0.013 nan 8.150 nan 0.000 0.494 46 P HA 0.169 nan 4.420 nan 0.000 0.272 46 P C -0.251 177.024 177.300 -0.041 0.000 1.230 46 P CA -0.559 62.502 63.100 -0.065 0.000 0.788 46 P CB 0.514 32.156 31.700 -0.095 0.000 0.949 47 L N 3.077 124.283 121.223 -0.029 0.000 2.601 47 L HA 0.031 4.371 4.340 0.000 0.000 0.277 47 L C 0.629 177.464 176.870 -0.059 0.000 1.219 47 L CA 0.946 55.780 54.840 -0.010 0.000 0.915 47 L CB -0.886 41.187 42.059 0.023 0.000 1.160 47 L HN 0.582 nan 8.230 nan 0.000 0.494 48 N N 1.030 119.691 118.700 -0.064 0.000 2.902 48 N HA 0.234 4.974 4.740 0.000 0.000 0.268 48 N C 0.348 175.792 175.510 -0.110 0.000 1.450 48 N CA -0.058 52.926 53.050 -0.111 0.000 0.819 48 N CB 0.899 39.337 38.487 -0.081 0.000 1.540 48 N HN 0.477 nan 8.380 nan 0.000 0.545 49 T N -3.710 110.784 114.554 -0.101 0.000 2.977 49 T HA 0.008 4.358 4.350 0.000 0.000 0.271 49 T C 1.468 176.241 174.700 0.123 0.000 1.105 49 T CA 1.086 63.206 62.100 0.033 0.000 1.116 49 T CB -0.341 68.546 68.868 0.031 0.000 0.878 49 T HN 0.652 nan 8.240 nan 0.000 0.509 50 A N 0.820 123.658 122.820 0.030 0.000 2.348 50 A HA 0.523 4.843 4.320 0.000 0.000 0.224 50 A C 1.200 178.811 177.584 0.046 0.000 1.227 50 A CA -0.473 51.573 52.037 0.015 0.000 0.885 50 A CB 0.049 18.977 19.000 -0.120 0.000 0.933 50 A HN 0.415 nan 8.150 nan 0.000 0.506 51 S N 0.596 116.341 115.700 0.074 0.000 2.533 51 S HA 0.365 4.835 4.470 0.000 0.000 0.282 51 S C 1.576 176.278 174.600 0.170 0.000 1.304 51 S CA 0.145 58.419 58.200 0.123 0.000 1.063 51 S CB 1.384 64.653 63.200 0.114 0.000 0.881 51 S HN 0.626 nan 8.310 nan 0.000 0.493 52 A N 3.711 126.635 122.820 0.172 0.000 1.940 52 A HA -0.080 4.240 4.320 0.000 0.000 0.219 52 A C 2.263 179.894 177.584 0.079 0.000 1.176 52 A CA 1.782 53.887 52.037 0.113 0.000 0.631 52 A CB -1.005 18.048 19.000 0.089 0.000 0.814 52 A HN 0.948 nan 8.150 nan 0.000 0.446 53 A N -2.102 120.777 122.820 0.099 0.000 2.015 53 A HA -0.050 4.270 4.320 0.000 0.000 0.219 53 A C 2.073 179.715 177.584 0.096 0.000 1.163 53 A CA 1.606 53.695 52.037 0.088 0.000 0.646 53 A CB -0.582 18.481 19.000 0.105 0.000 0.806 53 A HN 0.727 nan 8.150 nan 0.000 0.448 54 Y N 0.082 120.384 120.300 0.003 0.000 2.314 54 Y HA 0.123 4.673 4.550 0.000 0.000 0.294 54 Y C 1.742 177.598 175.900 -0.073 0.000 1.119 54 Y CA 0.902 58.974 58.100 -0.047 0.000 1.179 54 Y CB -0.189 38.258 38.460 -0.021 0.000 1.025 54 Y HN 0.178 nan 8.280 nan 0.000 0.541 55 L N -0.105 121.056 121.223 -0.104 0.000 2.265 55 L HA -0.173 4.167 4.340 0.000 0.000 0.215 55 L C 2.539 179.289 176.870 -0.200 0.000 1.117 55 L CA 1.003 55.744 54.840 -0.165 0.000 0.782 55 L CB -0.750 41.296 42.059 -0.021 0.000 0.914 55 L HN 0.313 nan 8.230 nan 0.000 0.441 56 A N -0.696 122.028 122.820 -0.160 0.000 2.066 56 A HA -0.033 4.287 4.320 0.000 0.000 0.218 56 A C 2.196 179.661 177.584 -0.199 0.000 1.157 56 A CA 1.150 53.108 52.037 -0.131 0.000 0.670 56 A CB -0.252 18.708 19.000 -0.067 0.000 0.804 56 A HN 0.217 nan 8.150 nan 0.000 0.453 57 V N -0.154 119.547 119.914 -0.355 0.000 2.436 57 V HA 0.047 4.167 4.120 0.000 0.000 0.240 57 V C 0.708 176.523 176.094 -0.465 0.000 1.040 57 V CA 1.310 63.349 62.300 -0.435 0.000 1.052 57 V CB -0.482 30.931 31.823 -0.683 0.000 0.707 57 V HN 0.622 nan 8.190 nan 0.000 0.469 58 N N 0.275 118.569 118.700 -0.677 0.000 2.623 58 N HA 0.310 5.050 4.740 0.000 0.000 0.256 58 N C -2.261 173.056 175.510 -0.322 0.000 1.045 58 N CA -2.119 50.654 53.050 -0.461 0.000 0.863 58 N CB 2.022 40.231 38.487 -0.463 0.000 1.182 58 N HN -0.051 nan 8.380 nan 0.000 0.523 59 P HA -0.119 nan 4.420 nan 0.000 0.218 59 P C 1.189 178.451 177.300 -0.063 0.000 1.146 59 P CA 0.564 63.598 63.100 -0.109 0.000 0.813 59 P CB 0.393 32.045 31.700 -0.080 0.000 0.778 60 L N -1.392 119.797 121.223 -0.056 0.000 2.478 60 L HA 0.262 4.602 4.340 0.000 0.000 0.223 60 L C 1.200 178.087 176.870 0.028 0.000 1.140 60 L CA 1.115 55.949 54.840 -0.010 0.000 0.842 60 L CB -1.343 40.715 42.059 -0.002 0.000 0.953 60 L HN 0.125 nan 8.230 nan 0.000 0.452 61 G N 0.405 109.227 108.800 0.037 0.000 2.314 61 G HA2 -0.283 3.677 3.960 0.000 0.000 0.292 61 G HA3 -0.283 3.677 3.960 0.000 0.000 0.292 61 G C 0.042 175.062 174.900 0.199 0.000 1.059 61 G CA 0.546 45.738 45.100 0.153 0.000 0.982 61 G HN 0.505 nan 8.290 nan 0.000 0.505 62 Q N -1.087 118.852 119.800 0.233 0.000 2.451 62 Q HA 0.742 5.082 4.340 0.000 0.000 0.281 62 Q C 0.354 176.500 176.000 0.243 0.000 1.099 62 Q CA -1.078 54.834 55.803 0.181 0.000 0.806 62 Q CB 2.314 31.117 28.738 0.109 0.000 1.419 62 Q HN 0.623 nan 8.270 nan 0.000 0.427 63 I N -1.587 119.071 120.570 0.148 0.000 2.693 63 I HA 0.719 4.889 4.170 0.000 0.000 0.303 63 I C -2.476 173.713 176.117 0.119 0.000 1.025 63 I CA -2.517 58.868 61.300 0.142 0.000 1.086 63 I CB 1.612 39.640 38.000 0.047 0.000 1.268 63 I HN 0.420 nan 8.210 nan 0.000 0.440 64 P HA 0.306 nan 4.420 nan 0.000 0.281 64 P C -1.281 176.129 177.300 0.184 0.000 1.281 64 P CA -0.401 62.789 63.100 0.150 0.000 0.811 64 P CB 1.875 33.631 31.700 0.095 0.000 1.154 65 C N 0.800 120.251 119.300 0.251 0.000 2.880 65 C HA 0.679 5.139 4.460 0.000 0.000 0.320 65 C C -0.907 174.260 174.990 0.294 0.000 1.176 65 C CA -0.597 58.549 59.018 0.214 0.000 1.390 65 C CB 0.395 28.222 27.740 0.145 0.000 1.846 65 C HN 0.676 nan 8.230 nan 0.000 0.478 66 L N 4.116 125.449 121.223 0.183 0.000 2.334 66 L HA 0.783 5.123 4.340 0.000 0.000 0.276 66 L C -0.580 176.399 176.870 0.181 0.000 1.014 66 L CA 0.033 54.986 54.840 0.189 0.000 0.815 66 L CB 1.507 43.628 42.059 0.103 0.000 1.268 66 L HN 0.870 nan 8.230 nan 0.000 0.428 67 E N 3.747 124.085 120.200 0.231 0.000 2.260 67 E HA 0.396 4.746 4.350 0.000 0.000 0.266 67 E C -1.636 175.051 176.600 0.146 0.000 0.887 67 E CA -0.474 56.041 56.400 0.191 0.000 0.777 67 E CB 1.577 31.465 29.700 0.313 0.000 1.205 67 E HN 0.699 nan 8.360 nan 0.000 0.414 68 E N 2.914 123.175 120.200 0.101 0.000 2.314 68 E HA 0.297 4.647 4.350 0.000 0.000 0.272 68 E C 0.648 177.290 176.600 0.070 0.000 0.884 68 E CA 0.283 56.741 56.400 0.095 0.000 0.753 68 E CB 1.715 31.485 29.700 0.116 0.000 1.213 68 E HN 0.699 nan 8.360 nan 0.000 0.432 69 E N 1.651 121.890 120.200 0.065 0.000 3.220 69 E HA -0.295 4.055 4.350 0.000 0.000 0.340 69 E C 0.992 177.615 176.600 0.039 0.000 1.110 69 E CA 2.206 58.636 56.400 0.050 0.000 1.358 69 E CB -1.513 28.215 29.700 0.046 0.000 1.382 69 E HN 0.683 nan 8.360 nan 0.000 0.404 70 G N -0.146 108.673 108.800 0.031 0.000 4.420 70 G HA2 0.528 4.488 3.960 0.000 0.000 0.299 70 G HA3 0.528 4.488 3.960 0.000 0.000 0.299 70 G C -0.374 174.529 174.900 0.005 0.000 1.343 70 G CA 0.552 45.663 45.100 0.017 0.000 1.272 70 G HN 1.172 nan 8.290 nan 0.000 0.610 71 L N 0.359 121.585 121.223 0.005 0.000 2.641 71 L HA 0.579 4.919 4.340 0.000 0.000 0.261 71 L C -1.599 175.259 176.870 -0.019 0.000 0.926 71 L CA -0.609 54.217 54.840 -0.024 0.000 0.917 71 L CB 1.671 43.698 42.059 -0.053 0.000 1.361 71 L HN 0.087 nan 8.230 nan 0.000 0.417 72 I N 5.577 126.126 120.570 -0.036 0.000 2.389 72 I HA 0.476 4.646 4.170 0.000 0.000 0.288 72 I C -1.277 174.807 176.117 -0.055 0.000 0.999 72 I CA -0.734 60.546 61.300 -0.033 0.000 1.129 72 I CB 1.872 39.839 38.000 -0.055 0.000 1.288 72 I HN 0.466 nan 8.210 nan 0.000 0.444 73 L N 7.407 128.605 121.223 -0.041 0.000 2.376 73 L HA 0.537 4.877 4.340 0.000 0.000 0.275 73 L C 0.212 177.074 176.870 -0.013 0.000 0.987 73 L CA 0.023 54.831 54.840 -0.053 0.000 0.828 73 L CB 1.829 43.828 42.059 -0.100 0.000 1.249 73 L HN 0.707 nan 8.230 nan 0.000 0.409 74 T N 0.719 115.263 114.554 -0.015 0.000 2.910 74 T HA 0.729 5.079 4.350 0.000 0.000 0.279 74 T C -0.786 173.925 174.700 0.019 0.000 0.989 74 T CA -0.537 61.568 62.100 0.009 0.000 0.968 74 T CB 1.312 70.177 68.868 -0.005 0.000 1.135 74 T HN 0.546 nan 8.240 nan 0.000 0.562 75 E N 0.126 120.348 120.200 0.036 0.000 7.230 75 E HA -0.139 4.211 4.350 0.000 0.000 0.212 75 E C 1.053 177.681 176.600 0.047 0.000 0.998 75 E CA 0.686 57.110 56.400 0.041 0.000 1.594 75 E CB -1.501 28.216 29.700 0.029 0.000 0.917 75 E HN 0.968 nan 8.360 nan 0.000 0.275 76 S N 2.165 117.900 115.700 0.059 0.000 2.380 76 S HA -0.224 4.246 4.470 0.000 0.000 0.229 76 S C 1.878 176.506 174.600 0.046 0.000 1.043 76 S CA 1.645 59.879 58.200 0.056 0.000 1.038 76 S CB -0.155 63.088 63.200 0.071 0.000 0.872 76 S HN 0.549 nan 8.310 nan 0.000 0.456 77 L N 0.853 122.107 121.223 0.051 0.000 2.313 77 L HA 0.139 4.479 4.340 0.000 0.000 0.214 77 L C 3.041 179.933 176.870 0.037 0.000 1.119 77 L CA 0.880 55.747 54.840 0.045 0.000 0.809 77 L CB -0.801 41.294 42.059 0.060 0.000 0.933 77 L HN 0.491 nan 8.230 nan 0.000 0.449 78 A N 0.356 123.199 122.820 0.038 0.000 1.975 78 A HA -0.026 4.294 4.320 0.000 0.000 0.215 78 A C 2.198 179.813 177.584 0.052 0.000 1.170 78 A CA 0.697 52.756 52.037 0.037 0.000 0.656 78 A CB -0.306 18.707 19.000 0.022 0.000 0.821 78 A HN 0.268 nan 8.150 nan 0.000 0.449 79 I N 0.614 121.211 120.570 0.044 0.000 2.179 79 I HA -0.254 3.916 4.170 0.000 0.000 0.242 79 I C 2.895 179.042 176.117 0.051 0.000 1.088 79 I CA 1.926 63.260 61.300 0.058 0.000 1.357 79 I CB -0.559 37.463 38.000 0.037 0.000 1.051 79 I HN 0.530 nan 8.210 nan 0.000 0.409 80 T N -0.136 114.424 114.554 0.010 0.000 2.746 80 T HA -0.190 4.160 4.350 0.000 0.000 0.267 80 T C 1.864 176.544 174.700 -0.033 0.000 1.039 80 T CA 0.974 63.053 62.100 -0.034 0.000 1.142 80 T CB -0.692 68.139 68.868 -0.061 0.000 0.866 80 T HN 0.193 nan 8.240 nan 0.000 0.444 81 L N 1.297 122.520 121.223 -0.001 0.000 2.046 81 L HA -0.013 4.327 4.340 0.000 0.000 0.208 81 L C 2.483 179.364 176.870 0.018 0.000 1.077 81 L CA 2.093 56.933 54.840 -0.001 0.000 0.747 81 L CB -1.202 40.871 42.059 0.023 0.000 0.896 81 L HN 0.460 nan 8.230 nan 0.000 0.432 82 H N -0.560 118.493 119.070 -0.029 0.000 2.352 82 H HA -0.144 4.412 4.556 0.000 0.000 0.299 82 H C 2.103 177.413 175.328 -0.030 0.000 1.097 82 H CA 2.482 58.516 56.048 -0.023 0.000 1.311 82 H CB -0.221 29.532 29.762 -0.014 0.000 1.377 82 H HN 0.442 nan 8.280 nan 0.000 0.504 83 I N 0.067 120.557 120.570 -0.134 0.000 2.252 83 I HA -0.230 3.940 4.170 0.000 0.000 0.245 83 I C 2.724 178.741 176.117 -0.168 0.000 1.102 83 I CA 0.992 62.181 61.300 -0.185 0.000 1.385 83 I CB -0.528 37.409 38.000 -0.104 0.000 1.064 83 I HN 0.433 nan 8.210 nan 0.000 0.414 84 A N 1.071 123.815 122.820 -0.126 0.000 1.902 84 A HA -0.191 4.129 4.320 0.000 0.000 0.217 84 A C 2.399 179.918 177.584 -0.108 0.000 1.181 84 A CA 1.439 53.408 52.037 -0.113 0.000 0.623 84 A CB -0.526 18.406 19.000 -0.113 0.000 0.818 84 A HN 0.337 nan 8.150 nan 0.000 0.443 85 R N -0.672 119.759 120.500 -0.114 0.000 2.092 85 R HA -0.078 4.263 4.340 0.000 0.000 0.231 85 R C 2.298 178.528 176.300 -0.117 0.000 1.119 85 R CA 1.793 57.836 56.100 -0.095 0.000 0.970 85 R CB -0.629 29.631 30.300 -0.066 0.000 0.864 85 R HN 0.736 nan 8.270 nan 0.000 0.440 86 T N -2.639 111.798 114.554 -0.195 0.000 3.054 86 T HA 0.038 4.388 4.350 0.000 0.000 0.259 86 T C 1.369 175.999 174.700 -0.117 0.000 1.092 86 T CA 0.471 62.465 62.100 -0.177 0.000 1.121 86 T CB 0.327 69.018 68.868 -0.294 0.000 0.912 86 T HN 0.196 nan 8.240 nan 0.000 0.489 87 Q N -0.613 119.120 119.800 -0.111 0.000 1.932 87 Q HA 0.312 4.652 4.340 0.000 0.000 0.191 87 Q C 1.558 177.525 176.000 -0.056 0.000 0.777 87 Q CA -0.006 55.756 55.803 -0.068 0.000 0.953 87 Q CB 0.779 29.482 28.738 -0.057 0.000 1.231 87 Q HN 0.505 nan 8.270 nan 0.000 0.418 88 G N 0.100 108.859 108.800 -0.068 0.000 2.880 88 G HA2 0.341 4.301 3.960 0.000 0.000 0.209 88 G HA3 0.341 4.301 3.960 0.000 0.000 0.209 88 G C 0.894 175.769 174.900 -0.042 0.000 1.157 88 G CA 0.537 45.602 45.100 -0.058 0.000 0.779 88 G HN 0.444 nan 8.290 nan 0.000 0.539 89 G N 0.633 109.410 108.800 -0.038 0.000 2.591 89 G HA2 -0.366 3.594 3.960 0.000 0.000 0.298 89 G HA3 -0.366 3.594 3.960 0.000 0.000 0.298 89 G C 1.085 175.966 174.900 -0.032 0.000 1.195 89 G CA 0.504 45.587 45.100 -0.027 0.000 0.989 89 G HN 0.272 nan 8.290 nan 0.000 0.551 90 Q N 0.281 120.066 119.800 -0.025 0.000 2.436 90 Q HA 0.183 4.523 4.340 0.000 0.000 0.209 90 Q C 2.764 178.730 176.000 -0.057 0.000 0.965 90 Q CA 0.777 56.560 55.803 -0.032 0.000 0.910 90 Q CB 0.025 28.751 28.738 -0.020 0.000 0.980 90 Q HN 0.654 nan 8.270 nan 0.000 0.491 91 L N -0.585 120.600 121.223 -0.063 0.000 2.478 91 L HA 0.037 4.377 4.340 0.000 0.000 0.223 91 L C 1.270 178.058 176.870 -0.137 0.000 1.140 91 L CA 0.227 54.997 54.840 -0.117 0.000 0.842 91 L CB -0.217 41.785 42.059 -0.096 0.000 0.953 91 L HN 0.059 nan 8.230 nan 0.000 0.452 92 G N -0.130 108.614 108.800 -0.093 0.000 2.531 92 G HA2 0.421 4.381 3.960 0.000 0.000 0.313 92 G HA3 0.421 4.381 3.960 0.000 0.000 0.313 92 G C -2.569 172.294 174.900 -0.062 0.000 1.238 92 G CA -0.987 44.064 45.100 -0.082 0.000 0.994 92 G HN -0.166 nan 8.290 nan 0.000 0.493 93 P HA 0.222 nan 4.420 nan 0.000 0.275 93 P C -0.083 177.205 177.300 -0.020 0.000 1.227 93 P CA -0.224 62.861 63.100 -0.026 0.000 0.781 93 P CB 1.937 33.627 31.700 -0.015 0.000 0.906 94 R N 0.919 121.411 120.500 -0.013 0.000 2.246 94 R HA 0.123 4.463 4.340 0.000 0.000 0.199 94 R C 0.846 177.144 176.300 -0.004 0.000 0.984 94 R CA 0.492 56.587 56.100 -0.008 0.000 1.015 94 R CB 0.160 30.457 30.300 -0.004 0.000 0.930 94 R HN 0.693 nan 8.270 nan 0.000 0.475 95 S N -1.705 113.994 115.700 -0.002 0.000 2.643 95 S HA 0.139 4.609 4.470 0.000 0.000 0.270 95 S C 0.387 174.987 174.600 0.000 0.000 1.166 95 S CA -0.996 57.204 58.200 -0.000 0.000 0.815 95 S CB 1.740 64.941 63.200 0.002 0.000 1.139 95 S HN -0.096 nan 8.310 nan 0.000 0.472 96 E N 0.931 121.131 120.200 -0.000 0.000 2.110 96 E HA -0.001 4.349 4.350 0.000 0.000 0.193 96 E C -1.081 175.518 176.600 -0.001 0.000 0.988 96 E CA 1.675 58.075 56.400 -0.001 0.000 0.804 96 E CB -1.600 28.099 29.700 -0.002 0.000 0.745 96 E HN 0.472 nan 8.360 nan 0.000 0.458 97 P HA -0.082 nan 4.420 nan 0.000 0.216 97 P C 1.186 178.490 177.300 0.007 0.000 1.153 97 P CA 1.267 64.366 63.100 -0.001 0.000 0.848 97 P CB -0.051 31.649 31.700 0.000 0.000 0.787 98 E N -0.453 119.755 120.200 0.014 0.000 2.077 98 E HA -0.223 4.127 4.350 0.000 0.000 0.193 98 E C 1.882 178.496 176.600 0.025 0.000 0.989 98 E CA 1.039 57.455 56.400 0.025 0.000 0.800 98 E CB -0.660 29.050 29.700 0.017 0.000 0.746 98 E HN 0.347 nan 8.360 nan 0.000 0.452 99 D N 0.413 120.820 120.400 0.012 0.000 2.123 99 D HA -0.164 4.476 4.640 0.000 0.000 0.196 99 D C 1.925 178.233 176.300 0.014 0.000 0.992 99 D CA 1.270 55.277 54.000 0.011 0.000 0.833 99 D CB 0.146 40.948 40.800 0.005 0.000 0.954 99 D HN 0.094 nan 8.370 nan 0.000 0.455 100 A N 1.000 123.822 122.820 0.003 0.000 1.902 100 A HA -0.051 4.269 4.320 0.000 0.000 0.217 100 A C 1.756 179.329 177.584 -0.019 0.000 1.181 100 A CA 0.559 52.588 52.037 -0.012 0.000 0.623 100 A CB -0.611 18.374 19.000 -0.025 0.000 0.818 100 A HN 0.270 nan 8.150 nan 0.000 0.443 104 S N -0.567 115.122 115.700 -0.017 0.000 2.356 104 S HA -0.221 4.249 4.470 0.000 0.000 0.223 104 S C 1.490 176.058 174.600 -0.054 0.000 1.032 104 S CA 2.573 60.711 58.200 -0.103 0.000 1.005 104 S CB -0.298 62.745 63.200 -0.263 0.000 0.867 104 S HN 0.622 nan 8.310 nan 0.000 0.449 105 W N 1.420 122.708 121.300 -0.021 0.000 2.363 105 W HA -0.024 4.636 4.660 0.000 0.000 0.296 105 W C 2.899 179.492 176.519 0.122 0.000 1.212 105 W CA 0.778 58.129 57.345 0.010 0.000 1.260 105 W CB -0.406 29.015 29.460 -0.064 0.000 1.131 105 W HN 0.255 nan 8.180 nan 0.000 0.530 106 S N 0.507 116.384 115.700 0.295 0.000 2.383 106 S HA -0.138 4.332 4.470 0.000 0.000 0.227 106 S C 1.746 176.444 174.600 0.164 0.000 1.026 106 S CA 0.983 59.303 58.200 0.200 0.000 0.981 106 S CB -0.488 62.785 63.200 0.123 0.000 0.818 106 S HN 0.195 nan 8.310 nan 0.000 0.472 107 L N -0.006 121.299 121.223 0.137 0.000 2.156 107 L HA -0.012 4.328 4.340 0.000 0.000 0.208 107 L C 2.163 179.106 176.870 0.121 0.000 1.095 107 L CA 0.990 55.887 54.840 0.094 0.000 0.770 107 L CB -0.370 41.720 42.059 0.053 0.000 0.914 107 L HN 0.308 nan 8.230 nan 0.000 0.439 108 F N 0.766 120.729 119.950 0.022 0.000 2.146 108 F HA -0.191 4.336 4.527 0.000 0.000 0.298 108 F C 2.366 178.214 175.800 0.081 0.000 1.096 108 F CA 1.262 59.277 58.000 0.025 0.000 1.275 108 F CB -0.266 38.744 39.000 0.016 0.000 1.008 108 F HN -0.016 nan 8.300 nan 0.000 0.480 109 A N 0.676 123.574 122.820 0.129 0.000 1.877 109 A HA -0.026 4.294 4.320 0.000 0.000 0.216 109 A C 2.396 179.963 177.584 -0.027 0.000 1.186 109 A CA 1.746 53.795 52.037 0.021 0.000 0.620 109 A CB -1.591 17.525 19.000 0.193 0.000 0.822 109 A HN 0.526 nan 8.150 nan 0.000 0.443 110 A N -0.749 122.087 122.820 0.027 0.000 2.014 110 A HA 0.001 4.321 4.320 0.000 0.000 0.218 110 A C 2.304 179.880 177.584 -0.014 0.000 1.163 110 A CA 2.321 54.375 52.037 0.028 0.000 0.652 110 A CB -0.813 18.216 19.000 0.049 0.000 0.808 110 A HN 0.738 nan 8.150 nan 0.000 0.449 111 T N -4.658 109.862 114.554 -0.057 0.000 3.034 111 T HA 0.474 4.824 4.350 0.000 0.000 0.248 111 T C 1.742 176.366 174.700 -0.126 0.000 1.040 111 T CA 0.997 63.057 62.100 -0.067 0.000 1.107 111 T CB 0.047 68.892 68.868 -0.038 0.000 0.932 111 T HN 0.392 nan 8.240 nan 0.000 0.474 112 A N 0.567 123.226 122.820 -0.268 0.000 2.014 112 A HA 0.568 4.889 4.320 0.000 0.000 0.210 112 A C 2.205 179.600 177.584 -0.315 0.000 1.188 112 A CA 0.557 52.389 52.037 -0.343 0.000 0.731 112 A CB -0.102 18.533 19.000 -0.607 0.000 0.858 112 A HN 0.338 nan 8.150 nan 0.000 0.464 113 V N -0.808 118.909 119.914 -0.328 0.000 2.627 113 V HA -0.048 4.072 4.120 0.000 0.000 0.239 113 V C 2.270 178.353 176.094 -0.017 0.000 1.077 113 V CA 1.331 63.535 62.300 -0.159 0.000 1.103 113 V CB -0.455 31.287 31.823 -0.136 0.000 0.802 113 V HN 0.658 nan 8.190 nan 0.000 0.482 114 E N 0.814 121.026 120.200 0.020 0.000 2.049 114 E HA -0.242 4.108 4.350 0.000 0.000 0.198 114 E C -0.348 176.283 176.600 0.052 0.000 1.007 114 E CA 2.181 58.653 56.400 0.120 0.000 0.809 114 E CB -0.836 28.949 29.700 0.140 0.000 0.749 114 E HN 0.447 nan 8.360 nan 0.000 0.450 115 P HA -0.130 nan 4.420 nan 0.000 0.214 115 P C -1.647 175.628 177.300 -0.041 0.000 1.163 115 P CA 2.421 65.502 63.100 -0.031 0.000 0.889 115 P CB -0.783 30.898 31.700 -0.032 0.000 0.790 116 P HA -0.082 nan 4.420 nan 0.000 0.217 116 P C 1.418 178.707 177.300 -0.018 0.000 1.151 116 P CA 1.730 64.812 63.100 -0.030 0.000 0.828 116 P CB -0.639 31.047 31.700 -0.025 0.000 0.788 117 A N -0.362 122.473 122.820 0.026 0.000 1.902 117 A HA -0.182 4.138 4.320 0.000 0.000 0.217 117 A C 2.141 179.744 177.584 0.033 0.000 1.181 117 A CA 1.525 53.615 52.037 0.089 0.000 0.623 117 A CB -1.702 17.421 19.000 0.205 0.000 0.818 117 A HN 0.165 nan 8.150 nan 0.000 0.443 118 L N 0.016 121.171 121.223 -0.115 0.000 2.046 118 L HA -0.138 4.202 4.340 0.000 0.000 0.208 118 L C 2.146 178.883 176.870 -0.221 0.000 1.077 118 L CA 2.423 57.005 54.840 -0.429 0.000 0.747 118 L CB -0.660 41.086 42.059 -0.523 0.000 0.896 118 L HN 0.522 nan 8.230 nan 0.000 0.432 119 E N -0.320 119.802 120.200 -0.129 0.000 2.070 119 E HA -0.267 4.084 4.350 0.000 0.000 0.197 119 E C 2.238 178.796 176.600 -0.070 0.000 1.004 119 E CA 1.965 58.312 56.400 -0.088 0.000 0.805 119 E CB -0.259 29.402 29.700 -0.065 0.000 0.744 119 E HN 0.582 nan 8.360 nan 0.000 0.451 120 I N 0.641 121.175 120.570 -0.060 0.000 2.179 120 I HA -0.304 3.866 4.170 0.000 0.000 0.242 120 I C 2.666 178.781 176.117 -0.004 0.000 1.088 120 I CA 1.046 62.319 61.300 -0.045 0.000 1.357 120 I CB -0.185 37.784 38.000 -0.051 0.000 1.051 120 I HN 0.128 nan 8.210 nan 0.000 0.409 121 Q N 1.386 121.188 119.800 0.004 0.000 2.061 121 Q HA -0.189 4.151 4.340 0.000 0.000 0.204 121 Q C 2.122 178.124 176.000 0.002 0.000 0.984 121 Q CA 1.931 57.755 55.803 0.035 0.000 0.846 121 Q CB -0.491 28.280 28.738 0.055 0.000 0.902 121 Q HN 0.486 nan 8.270 nan 0.000 0.421 122 L N -0.407 120.788 121.223 -0.048 0.000 2.042 122 L HA -0.176 4.164 4.340 0.000 0.000 0.210 122 L C 2.431 179.293 176.870 -0.013 0.000 1.076 122 L CA 1.176 55.994 54.840 -0.036 0.000 0.749 122 L CB -0.538 41.484 42.059 -0.062 0.000 0.893 122 L HN 0.273 nan 8.230 nan 0.000 0.432 123 I N -0.688 119.874 120.570 -0.013 0.000 2.315 123 I HA -0.267 3.903 4.170 0.000 0.000 0.248 123 I C 2.668 178.795 176.117 0.017 0.000 1.117 123 I CA 1.157 62.456 61.300 -0.001 0.000 1.404 123 I CB -0.277 37.719 38.000 -0.007 0.000 1.071 123 I HN 0.351 nan 8.210 nan 0.000 0.419 124 Q N 0.506 120.323 119.800 0.028 0.000 2.084 124 Q HA -0.184 4.156 4.340 0.000 0.000 0.202 124 Q C 2.357 178.380 176.000 0.038 0.000 0.978 124 Q CA 1.300 57.131 55.803 0.046 0.000 0.844 124 Q CB -0.183 28.595 28.738 0.067 0.000 0.898 124 Q HN 0.476 nan 8.270 nan 0.000 0.426 125 R N 0.564 121.084 120.500 0.034 0.000 2.127 125 R HA -0.099 4.241 4.340 0.000 0.000 0.238 125 R C 2.442 178.756 176.300 0.022 0.000 1.134 125 R CA 1.558 57.677 56.100 0.031 0.000 0.975 125 R CB -0.231 30.087 30.300 0.030 0.000 0.865 125 R HN 0.251 nan 8.270 nan 0.000 0.447 126 S N -1.467 114.243 115.700 0.017 0.000 2.562 126 S HA 0.131 4.601 4.470 0.000 0.000 0.221 126 S C 1.296 175.905 174.600 0.015 0.000 0.975 126 S CA 0.523 58.731 58.200 0.013 0.000 0.918 126 S CB 0.953 64.157 63.200 0.007 0.000 0.772 126 S HN 0.498 nan 8.310 nan 0.000 0.531 127 G N -0.556 108.256 108.800 0.021 0.000 2.485 127 G HA2 0.349 4.309 3.960 0.000 0.000 0.181 127 G HA3 0.349 4.309 3.960 0.000 0.000 0.181 127 G C 0.877 175.793 174.900 0.027 0.000 0.999 127 G CA 0.201 45.314 45.100 0.022 0.000 0.721 127 G HN 1.685 nan 8.290 nan 0.000 0.486 128 G N -0.542 108.276 108.800 0.030 0.000 2.481 128 G HA2 0.358 4.318 3.960 0.000 0.000 0.230 128 G HA3 0.358 4.318 3.960 0.000 0.000 0.230 128 G C 0.883 175.802 174.900 0.032 0.000 1.210 128 G CA 0.964 46.087 45.100 0.039 0.000 0.936 128 G HN 1.910 nan 8.290 nan 0.000 0.583 129 G N 0.588 109.410 108.800 0.037 0.000 2.924 129 G HA2 0.490 4.450 3.960 0.000 0.000 0.273 129 G HA3 0.490 4.450 3.960 0.000 0.000 0.273 129 G C 1.197 176.110 174.900 0.023 0.000 0.734 129 G CA 1.452 46.570 45.100 0.030 0.000 2.065 129 G HN 1.776 nan 8.290 nan 0.000 0.580 130 T N -2.085 112.480 114.554 0.018 0.000 3.169 130 T HA 0.350 4.700 4.350 0.000 0.000 0.250 130 T C 0.918 175.625 174.700 0.012 0.000 1.111 130 T CA 0.275 62.384 62.100 0.015 0.000 1.010 130 T CB -0.166 68.710 68.868 0.013 0.000 0.984 130 T HN 0.837 nan 8.240 nan 0.000 0.537 131 S N -1.012 114.696 115.700 0.012 0.000 2.611 131 S HA 0.453 4.923 4.470 0.000 0.000 0.270 131 S C -2.952 171.655 174.600 0.011 0.000 1.131 131 S CA -1.115 57.091 58.200 0.010 0.000 0.826 131 S CB 1.290 64.495 63.200 0.008 0.000 1.095 131 S HN -0.137 nan 8.310 nan 0.000 0.461 132 P HA -0.054 nan 4.420 nan 0.000 0.216 132 P C 0.953 178.259 177.300 0.010 0.000 1.150 132 P CA 1.471 64.577 63.100 0.011 0.000 0.837 132 P CB 0.029 31.734 31.700 0.009 0.000 0.786 133 E N -0.772 119.433 120.200 0.007 0.000 2.072 133 E HA -0.086 4.264 4.350 0.000 0.000 0.191 133 E C 2.266 178.869 176.600 0.004 0.000 0.985 133 E CA 1.541 57.944 56.400 0.004 0.000 0.801 133 E CB -1.439 28.262 29.700 0.002 0.000 0.750 133 E HN 0.216 nan 8.360 nan 0.000 0.452 134 G N 0.451 109.255 108.800 0.006 0.000 2.421 134 G HA2 -0.314 3.646 3.960 0.000 0.000 0.216 134 G HA3 -0.314 3.646 3.960 0.000 0.000 0.216 134 G C 1.483 176.389 174.900 0.010 0.000 1.171 134 G CA 0.648 45.752 45.100 0.006 0.000 0.775 134 G HN 0.216 nan 8.290 nan 0.000 0.543 135 Q N 0.069 119.879 119.800 0.017 0.000 2.084 135 Q HA -0.020 4.320 4.340 0.000 0.000 0.202 135 Q C 3.021 179.033 176.000 0.019 0.000 0.978 135 Q CA 1.279 57.098 55.803 0.026 0.000 0.844 135 Q CB -0.250 28.506 28.738 0.029 0.000 0.898 135 Q HN 0.481 nan 8.270 nan 0.000 0.426 136 A N 0.951 123.779 122.820 0.013 0.000 1.902 136 A HA -0.132 4.189 4.320 0.000 0.000 0.217 136 A C 2.291 179.875 177.584 -0.001 0.000 1.181 136 A CA 1.569 53.611 52.037 0.009 0.000 0.623 136 A CB -0.844 18.161 19.000 0.008 0.000 0.818 136 A HN 0.413 nan 8.150 nan 0.000 0.443 137 A N -0.069 122.747 122.820 -0.006 0.000 1.908 137 A HA -0.124 4.196 4.320 0.000 0.000 0.218 137 A C 2.128 179.691 177.584 -0.034 0.000 1.181 137 A CA 1.635 53.662 52.037 -0.018 0.000 0.627 137 A CB -0.613 18.376 19.000 -0.018 0.000 0.818 137 A HN 0.516 nan 8.150 nan 0.000 0.445 138 I N -0.503 120.044 120.570 -0.038 0.000 2.252 138 I HA -0.243 3.927 4.170 0.000 0.000 0.245 138 I C 2.961 179.020 176.117 -0.098 0.000 1.102 138 I CA 0.989 62.236 61.300 -0.089 0.000 1.385 138 I CB -0.337 37.625 38.000 -0.063 0.000 1.064 138 I HN 0.358 nan 8.210 nan 0.000 0.414 139 A N 0.956 123.761 122.820 -0.025 0.000 1.933 139 A HA -0.155 4.165 4.320 0.000 0.000 0.218 139 A C 2.289 179.873 177.584 0.000 0.000 1.175 139 A CA 1.403 53.444 52.037 0.008 0.000 0.628 139 A CB -0.728 18.291 19.000 0.032 0.000 0.814 139 A HN 0.379 nan 8.150 nan 0.000 0.444 140 I N -0.463 120.102 120.570 -0.009 0.000 2.202 140 I HA -0.244 3.926 4.170 0.000 0.000 0.242 140 I C 2.992 179.100 176.117 -0.015 0.000 1.091 140 I CA 0.999 62.296 61.300 -0.006 0.000 1.368 140 I CB -0.390 37.605 38.000 -0.008 0.000 1.058 140 I HN 0.358 nan 8.210 nan 0.000 0.410 141 A N 0.865 123.662 122.820 -0.038 0.000 1.902 141 A HA -0.178 4.142 4.320 0.000 0.000 0.217 141 A C 2.546 180.107 177.584 -0.038 0.000 1.181 141 A CA 1.897 53.907 52.037 -0.046 0.000 0.623 141 A CB -0.854 18.104 19.000 -0.071 0.000 0.818 141 A HN 0.433 nan 8.150 nan 0.000 0.443 142 A N -0.397 122.386 122.820 -0.061 0.000 1.933 142 A HA -0.165 4.155 4.320 0.000 0.000 0.218 142 A C 1.972 179.593 177.584 0.062 0.000 1.175 142 A CA 2.195 54.229 52.037 -0.005 0.000 0.628 142 A CB -0.437 18.564 19.000 0.002 0.000 0.814 142 A HN 0.540 nan 8.150 nan 0.000 0.444 143 E N 0.190 120.418 120.200 0.047 0.000 2.152 143 E HA -0.100 4.250 4.350 0.000 0.000 0.192 143 E C 2.066 178.694 176.600 0.047 0.000 0.983 143 E CA 1.134 57.570 56.400 0.060 0.000 0.818 143 E CB -0.260 29.468 29.700 0.046 0.000 0.758 143 E HN 0.599 nan 8.360 nan 0.000 0.467 144 R N -0.418 120.096 120.500 0.024 0.000 2.148 144 R HA 0.015 4.355 4.340 0.000 0.000 0.227 144 R C 2.017 178.322 176.300 0.009 0.000 1.103 144 R CA 1.029 57.136 56.100 0.010 0.000 0.983 144 R CB -0.170 30.126 30.300 -0.007 0.000 0.874 144 R HN 0.246 nan 8.270 nan 0.000 0.451 145 L N -0.094 121.142 121.223 0.022 0.000 2.558 145 L HA 0.054 4.394 4.340 0.000 0.000 0.225 145 L C 2.472 179.353 176.870 0.018 0.000 1.128 145 L CA 0.216 55.064 54.840 0.014 0.000 0.868 145 L CB -0.173 41.906 42.059 0.034 0.000 1.006 145 L HN 0.111 nan 8.230 nan 0.000 0.454 146 R N 0.668 121.211 120.500 0.073 0.000 2.080 146 R HA -0.185 4.155 4.340 0.000 0.000 0.236 146 R C 2.382 178.714 176.300 0.053 0.000 1.137 146 R CA 1.716 57.890 56.100 0.124 0.000 0.943 146 R CB -0.041 30.360 30.300 0.168 0.000 0.846 146 R HN 0.240 nan 8.270 nan 0.000 0.431 147 R N -0.341 120.190 120.500 0.052 0.000 2.073 147 R HA -0.089 4.251 4.340 0.000 0.000 0.234 147 R C -0.653 175.674 176.300 0.044 0.000 1.134 147 R CA 1.792 57.922 56.100 0.050 0.000 0.952 147 R CB -1.168 29.164 30.300 0.054 0.000 0.850 147 R HN 0.333 nan 8.270 nan 0.000 0.433 148 P HA -0.167 nan 4.420 nan 0.000 0.215 148 P C 1.191 178.534 177.300 0.073 0.000 1.157 148 P CA 1.287 64.493 63.100 0.177 0.000 0.868 148 P CB -0.015 31.705 31.700 0.033 0.000 0.788 149 L N -1.133 119.987 121.223 -0.172 0.000 2.046 149 L HA -0.188 4.152 4.340 0.000 0.000 0.208 149 L C 2.472 178.978 176.870 -0.607 0.000 1.077 149 L CA 1.655 56.184 54.840 -0.518 0.000 0.747 149 L CB -1.173 40.244 42.059 -1.070 0.000 0.896 149 L HN -0.047 nan 8.230 nan 0.000 0.432 150 A N 0.133 122.693 122.820 -0.432 0.000 1.933 150 A HA -0.259 4.061 4.320 0.000 0.000 0.218 150 A C 2.312 179.888 177.584 -0.013 0.000 1.175 150 A CA 1.875 53.882 52.037 -0.050 0.000 0.628 150 A CB -0.481 18.604 19.000 0.141 0.000 0.814 150 A HN 0.328 nan 8.150 nan 0.000 0.444 151 R N 0.116 120.597 120.500 -0.031 0.000 2.081 151 R HA 0.006 4.346 4.340 0.000 0.000 0.235 151 R C 1.793 178.038 176.300 -0.092 0.000 1.131 151 R CA 1.646 57.722 56.100 -0.039 0.000 0.960 151 R CB -0.803 29.475 30.300 -0.036 0.000 0.856 151 R HN 0.495 nan 8.270 nan 0.000 0.436 152 L N 0.086 121.236 121.223 -0.122 0.000 2.056 152 L HA -0.078 4.263 4.340 0.000 0.000 0.207 152 L C 2.405 179.171 176.870 -0.174 0.000 1.078 152 L CA 1.573 56.250 54.840 -0.272 0.000 0.749 152 L CB -0.511 41.451 42.059 -0.162 0.000 0.901 152 L HN 0.249 nan 8.230 nan 0.000 0.433 153 E N 0.573 120.782 120.200 0.015 0.000 2.118 153 E HA -0.263 4.087 4.350 0.000 0.000 0.195 153 E C 2.254 178.910 176.600 0.093 0.000 0.992 153 E CA 1.352 57.852 56.400 0.166 0.000 0.804 153 E CB -0.064 29.817 29.700 0.301 0.000 0.741 153 E HN 0.177 nan 8.360 nan 0.000 0.458 154 R N -1.156 119.363 120.500 0.031 0.000 2.075 154 R HA -0.181 4.159 4.340 0.000 0.000 0.232 154 R C 2.275 178.550 176.300 -0.042 0.000 1.126 154 R CA 1.737 57.843 56.100 0.010 0.000 0.963 154 R CB -0.414 29.890 30.300 0.007 0.000 0.858 154 R HN 0.354 nan 8.270 nan 0.000 0.435 155 H N -0.620 118.310 119.070 -0.232 0.000 2.353 155 H HA -0.114 4.442 4.556 0.000 0.000 0.300 155 H C 1.117 176.257 175.328 -0.313 0.000 1.090 155 H CA 2.097 57.938 56.048 -0.345 0.000 1.327 155 H CB -0.110 29.286 29.762 -0.610 0.000 1.383 155 H HN 0.154 nan 8.280 nan 0.000 0.508 156 F N -0.090 119.816 119.950 -0.074 0.000 2.802 156 F HA 0.233 4.760 4.527 0.000 0.000 0.300 156 F C 2.284 178.035 175.800 -0.081 0.000 1.168 156 F CA 0.563 58.494 58.000 -0.115 0.000 1.433 156 F CB -0.688 38.267 39.000 -0.075 0.000 1.115 156 F HN 0.306 nan 8.300 nan 0.000 0.582 157 A N -0.416 122.439 122.820 0.058 0.000 2.119 157 A HA 0.328 4.648 4.320 0.000 0.000 0.216 157 A C 2.126 179.708 177.584 -0.002 0.000 1.152 157 A CA 1.371 53.432 52.037 0.041 0.000 0.708 157 A CB -0.469 18.548 19.000 0.027 0.000 0.805 157 A HN 0.248 nan 8.150 nan 0.000 0.460 158 A N -1.582 121.202 122.820 -0.059 0.000 2.427 158 A HA 0.405 4.725 4.320 0.000 0.000 0.225 158 A C 0.264 177.794 177.584 -0.089 0.000 1.257 158 A CA -0.084 51.909 52.037 -0.073 0.000 0.985 158 A CB 0.566 19.510 19.000 -0.093 0.000 1.136 158 A HN 0.232 nan 8.150 nan 0.000 0.538 159 E N -0.099 120.027 120.200 -0.123 0.000 2.312 159 E HA 0.331 4.681 4.350 0.000 0.000 0.267 159 E C -0.999 175.653 176.600 0.087 0.000 0.894 159 E CA -0.507 55.853 56.400 -0.066 0.000 0.773 159 E CB 1.607 31.157 29.700 -0.250 0.000 1.241 159 E HN 0.053 nan 8.360 nan 0.000 0.432 160 D N 0.159 120.582 120.400 0.038 0.000 2.354 160 D HA 0.082 4.722 4.640 0.000 0.000 0.209 160 D C -0.335 175.749 176.300 -0.359 0.000 1.015 160 D CA 0.844 54.734 54.000 -0.183 0.000 0.867 160 D CB 0.375 40.980 40.800 -0.326 0.000 0.933 160 D HN 0.274 nan 8.370 nan 0.000 0.520 161 Y N -1.016 119.484 120.300 0.333 0.000 2.615 161 Y HA 0.285 4.835 4.550 0.000 0.000 0.341 161 Y C 1.095 177.184 175.900 0.315 0.000 1.089 161 Y CA -0.892 57.437 58.100 0.381 0.000 1.049 161 Y CB 1.076 39.695 38.460 0.265 0.000 1.296 161 Y HN -0.391 nan 8.280 nan 0.000 0.470 162 L N 0.337 121.714 121.223 0.256 0.000 1.994 162 L HA -0.040 4.300 4.340 0.000 0.000 0.208 162 L C -0.174 176.675 176.870 -0.035 0.000 1.071 162 L CA 1.195 55.855 54.840 -0.299 0.000 0.745 162 L CB -0.234 41.279 42.059 -0.911 0.000 0.892 162 L HN 0.293 nan 8.230 nan 0.000 0.431 163 V N -1.099 118.837 119.914 0.036 0.000 2.656 163 V HA 0.530 4.650 4.120 0.000 0.000 0.307 163 V C 0.711 176.862 176.094 0.095 0.000 1.051 163 V CA -0.243 62.115 62.300 0.097 0.000 0.893 163 V CB 1.261 33.124 31.823 0.068 0.000 0.999 163 V HN 0.456 nan 8.190 nan 0.000 0.426 164 G N 3.026 111.887 108.800 0.102 0.000 2.187 164 G HA2 -0.049 3.911 3.960 0.000 0.000 0.261 164 G HA3 -0.049 3.911 3.960 0.000 0.000 0.261 164 G C 1.151 176.111 174.900 0.099 0.000 1.000 164 G CA 0.632 45.778 45.100 0.077 0.000 0.718 164 G HN 2.449 nan 8.290 nan 0.000 0.519 165 G N -0.960 107.938 108.800 0.164 0.000 2.258 165 G HA2 -0.069 3.891 3.960 0.000 0.000 0.274 165 G HA3 -0.069 3.891 3.960 0.000 0.000 0.274 165 G C 0.318 175.377 174.900 0.264 0.000 1.021 165 G CA 1.673 46.911 45.100 0.231 0.000 0.798 165 G HN 2.097 nan 8.290 nan 0.000 0.507 166 R N -2.268 118.306 120.500 0.123 0.000 2.710 166 R HA 0.674 5.014 4.340 0.000 0.000 0.270 166 R C -0.556 175.373 176.300 -0.619 0.000 1.021 166 R CA -1.347 54.626 56.100 -0.211 0.000 0.889 166 R CB 0.840 31.081 30.300 -0.097 0.000 1.243 166 R HN 0.368 nan 8.270 nan 0.000 0.464 167 F N 2.551 121.805 119.950 -1.160 0.000 2.543 167 F HA 0.288 4.815 4.527 0.000 0.000 0.375 167 F C -0.176 175.419 175.800 -0.341 0.000 1.075 167 F CA 1.075 58.580 58.000 -0.824 0.000 1.225 167 F CB 0.844 39.493 39.000 -0.584 0.000 1.099 167 F HN 0.779 nan 8.300 nan 0.000 0.561 168 T N 2.062 116.078 114.554 -0.898 0.000 2.804 168 T HA 0.254 4.604 4.350 0.000 0.000 0.290 168 T C 0.343 174.555 174.700 -0.813 0.000 1.099 168 T CA -0.288 61.424 62.100 -0.645 0.000 1.011 168 T CB 0.982 69.662 68.868 -0.313 0.000 1.291 168 T HN 0.490 nan 8.240 nan 0.000 0.523 169 V N 0.995 120.622 119.914 -0.478 0.000 2.867 169 V HA 0.036 4.156 4.120 0.000 0.000 0.260 169 V C 2.625 178.544 176.094 -0.292 0.000 1.099 169 V CA 2.570 64.635 62.300 -0.392 0.000 1.122 169 V CB -1.356 30.331 31.823 -0.226 0.000 0.708 169 V HN 1.010 nan 8.190 nan 0.000 0.490 170 A N -0.473 122.204 122.820 -0.237 0.000 1.898 170 A HA -0.195 4.125 4.320 0.000 0.000 0.216 170 A C 2.012 179.536 177.584 -0.099 0.000 1.181 170 A CA 1.811 53.778 52.037 -0.116 0.000 0.620 170 A CB -0.559 18.378 19.000 -0.105 0.000 0.819 170 A HN 0.640 nan 8.150 nan 0.000 0.442 171 D N -0.247 120.053 120.400 -0.166 0.000 2.117 171 D HA -0.121 4.519 4.640 0.000 0.000 0.198 171 D C 1.988 178.331 176.300 0.071 0.000 0.982 171 D CA 1.224 55.311 54.000 0.144 0.000 0.828 171 D CB -0.286 40.623 40.800 0.183 0.000 0.967 171 D HN 0.431 nan 8.370 nan 0.000 0.464 172 L N 1.234 122.256 121.223 -0.335 0.000 2.012 172 L HA -0.220 4.120 4.340 0.000 0.000 0.210 172 L C 1.969 178.774 176.870 -0.109 0.000 1.073 172 L CA 1.345 55.925 54.840 -0.434 0.000 0.748 172 L CB -0.148 41.450 42.059 -0.768 0.000 0.891 172 L HN -0.093 nan 8.230 nan 0.000 0.431 173 N N -0.233 118.429 118.700 -0.062 0.000 2.058 173 N HA -0.214 4.526 4.740 0.000 0.000 0.191 173 N C 1.657 177.261 175.510 0.157 0.000 1.037 173 N CA 1.565 54.646 53.050 0.052 0.000 0.848 173 N CB -0.579 37.937 38.487 0.047 0.000 1.021 173 N HN 0.250 nan 8.380 nan 0.000 0.422 174 L N 0.919 122.277 121.223 0.226 0.000 2.093 174 L HA 0.044 4.384 4.340 0.000 0.000 0.208 174 L C 1.991 179.113 176.870 0.420 0.000 1.085 174 L CA 1.482 56.522 54.840 0.333 0.000 0.755 174 L CB -0.968 41.303 42.059 0.354 0.000 0.904 174 L HN 0.142 nan 8.230 nan 0.000 0.435 175 A N -0.912 122.174 122.820 0.443 0.000 1.933 175 A HA -0.175 4.145 4.320 0.000 0.000 0.218 175 A C 2.164 179.876 177.584 0.214 0.000 1.175 175 A CA 1.663 53.852 52.037 0.254 0.000 0.628 175 A CB -0.533 18.512 19.000 0.075 0.000 0.814 175 A HN 0.519 nan 8.150 nan 0.000 0.444 176 E N -0.339 120.015 120.200 0.256 0.000 2.106 176 E HA -0.128 4.222 4.350 0.000 0.000 0.192 176 E C 2.352 178.932 176.600 -0.034 0.000 0.984 176 E CA 1.768 58.263 56.400 0.159 0.000 0.806 176 E CB -0.671 29.153 29.700 0.207 0.000 0.750 176 E HN 0.845 nan 8.360 nan 0.000 0.458 177 T N -0.540 114.051 114.554 0.062 0.000 2.904 177 T HA -0.103 4.247 4.350 0.000 0.000 0.267 177 T C 1.934 176.711 174.700 0.128 0.000 1.059 177 T CA 0.685 62.831 62.100 0.077 0.000 1.137 177 T CB -0.219 68.739 68.868 0.149 0.000 0.879 177 T HN 0.033 nan 8.240 nan 0.000 0.467 178 L N 1.033 122.350 121.223 0.158 0.000 2.313 178 L HA 0.375 4.715 4.340 0.000 0.000 0.214 178 L C 2.671 179.626 176.870 0.141 0.000 1.119 178 L CA 1.107 56.058 54.840 0.185 0.000 0.809 178 L CB -0.788 41.429 42.059 0.264 0.000 0.933 178 L HN 0.196 nan 8.230 nan 0.000 0.449 179 R N -1.846 118.690 120.500 0.062 0.000 2.127 179 R HA -0.246 4.094 4.340 0.000 0.000 0.238 179 R C 2.030 178.388 176.300 0.097 0.000 1.134 179 R CA 1.719 57.843 56.100 0.040 0.000 0.975 179 R CB -0.377 29.924 30.300 0.003 0.000 0.865 179 R HN 0.346 nan 8.270 nan 0.000 0.447 180 Y N -0.754 119.611 120.300 0.107 0.000 2.151 180 Y HA -0.083 4.467 4.550 0.000 0.000 0.284 180 Y C 2.301 178.249 175.900 0.080 0.000 1.166 180 Y CA 1.693 59.844 58.100 0.085 0.000 1.163 180 Y CB -0.615 37.888 38.460 0.071 0.000 0.974 180 Y HN 0.244 nan 8.280 nan 0.000 0.511 181 G N -1.751 107.202 108.800 0.255 0.000 3.233 181 G HA2 -0.000 3.960 3.960 0.000 0.000 0.234 181 G HA3 -0.000 3.960 3.960 0.000 0.000 0.234 181 G C 1.315 176.329 174.900 0.190 0.000 1.137 181 G CA -0.123 45.090 45.100 0.189 0.000 0.763 181 G HN 0.313 nan 8.290 nan 0.000 0.549 182 Q N 0.240 120.140 119.800 0.166 0.000 2.112 182 Q HA -0.176 4.164 4.340 0.000 0.000 0.206 182 Q C 2.689 178.766 176.000 0.128 0.000 0.987 182 Q CA 1.663 57.547 55.803 0.135 0.000 0.858 182 Q CB -0.110 28.685 28.738 0.096 0.000 0.905 182 Q HN 0.472 nan 8.270 nan 0.000 0.420 183 A N -0.293 122.606 122.820 0.131 0.000 2.119 183 A HA -0.112 4.208 4.320 0.000 0.000 0.217 183 A C 0.521 178.184 177.584 0.131 0.000 1.153 183 A CA 0.233 52.336 52.037 0.110 0.000 0.692 183 A CB -0.534 18.525 19.000 0.098 0.000 0.799 183 A HN 0.462 nan 8.150 nan 0.000 0.458 184 H N 1.959 121.072 119.070 0.072 0.000 3.125 184 H HA 0.195 4.751 4.556 0.000 0.000 0.310 184 H C -2.306 173.060 175.328 0.063 0.000 0.980 184 H CA -1.654 54.434 56.048 0.067 0.000 1.422 184 H CB 0.415 30.224 29.762 0.078 0.000 1.432 184 H HN 0.160 nan 8.280 nan 0.000 0.577 185 P HA 0.080 nan 4.420 nan 0.000 0.267 185 P C 0.159 177.245 177.300 -0.357 0.000 1.209 185 P CA 0.888 63.804 63.100 -0.308 0.000 0.763 185 P CB 0.793 32.361 31.700 -0.219 0.000 0.816 186 A N 2.278 125.012 122.820 -0.145 0.000 3.413 186 A HA -0.263 4.057 4.320 0.000 0.000 0.268 186 A C 1.188 178.776 177.584 0.006 0.000 1.128 186 A CA 1.026 53.019 52.037 -0.073 0.000 1.062 186 A CB -2.593 16.356 19.000 -0.085 0.000 1.121 186 A HN 0.529 nan 8.150 nan 0.000 0.895 187 L N -0.674 120.585 121.223 0.060 0.000 2.043 187 L HA -0.053 4.287 4.340 0.000 0.000 0.212 187 L C 1.827 178.885 176.870 0.314 0.000 1.075 187 L CA 2.870 57.874 54.840 0.274 0.000 0.752 187 L CB -0.281 41.996 42.059 0.364 0.000 0.891 187 L HN 0.608 nan 8.230 nan 0.000 0.432 188 L N -0.891 120.478 121.223 0.242 0.000 2.700 188 L HA 0.187 4.527 4.340 0.000 0.000 0.234 188 L C 2.464 179.420 176.870 0.142 0.000 1.156 188 L CA 0.370 55.395 54.840 0.307 0.000 0.946 188 L CB -0.746 41.465 42.059 0.252 0.000 1.216 188 L HN 0.359 nan 8.230 nan 0.000 0.493 189 E N 1.427 121.647 120.200 0.032 0.000 2.077 189 E HA -0.178 4.172 4.350 0.000 0.000 0.193 189 E C -0.393 176.117 176.600 -0.151 0.000 0.989 189 E CA 1.320 57.693 56.400 -0.045 0.000 0.800 189 E CB -1.870 27.797 29.700 -0.056 0.000 0.746 189 E HN 0.393 nan 8.360 nan 0.000 0.452 190 P HA 0.134 nan 4.420 nan 0.000 0.241 190 P C -0.498 176.333 177.300 -0.780 0.000 1.191 190 P CA 0.252 62.956 63.100 -0.660 0.000 0.771 190 P CB 0.076 31.189 31.700 -0.979 0.000 0.929 191 F N -0.187 119.810 119.950 0.078 0.000 2.523 191 F HA 0.330 4.857 4.527 0.000 0.000 0.322 191 F C -1.486 174.373 175.800 0.098 0.000 1.361 191 F CA -2.660 55.399 58.000 0.098 0.000 1.151 191 F CB 0.632 39.708 39.000 0.127 0.000 1.391 191 F HN -0.100 nan 8.300 nan 0.000 0.566 192 P HA -0.223 nan 4.420 nan 0.000 0.216 192 P C 1.506 178.887 177.300 0.134 0.000 1.150 192 P CA 1.722 64.893 63.100 0.118 0.000 0.837 192 P CB 0.408 32.146 31.700 0.064 0.000 0.786 193 A N -0.068 122.855 122.820 0.172 0.000 1.930 193 A HA -0.076 4.244 4.320 0.000 0.000 0.217 193 A C 2.473 180.165 177.584 0.181 0.000 1.175 193 A CA 1.582 53.720 52.037 0.168 0.000 0.627 193 A CB -1.543 17.588 19.000 0.218 0.000 0.815 193 A HN 0.073 nan 8.150 nan 0.000 0.443 194 V N -0.174 119.917 119.914 0.295 0.000 2.358 194 V HA -0.203 3.917 4.120 0.000 0.000 0.246 194 V C 3.042 179.300 176.094 0.273 0.000 1.047 194 V CA 1.782 64.283 62.300 0.335 0.000 1.035 194 V CB -1.215 30.828 31.823 0.366 0.000 0.658 194 V HN 0.594 nan 8.190 nan 0.000 0.452 195 A N 0.174 123.121 122.820 0.210 0.000 1.902 195 A HA -0.133 4.187 4.320 0.000 0.000 0.217 195 A C 2.399 180.004 177.584 0.035 0.000 1.181 195 A CA 2.132 54.244 52.037 0.126 0.000 0.623 195 A CB -0.758 18.306 19.000 0.107 0.000 0.818 195 A HN 0.572 nan 8.150 nan 0.000 0.443 196 A N -1.696 121.137 122.820 0.023 0.000 1.969 196 A HA -0.097 4.223 4.320 0.000 0.000 0.218 196 A C 1.942 179.459 177.584 -0.111 0.000 1.169 196 A CA 1.473 53.483 52.037 -0.044 0.000 0.635 196 A CB -0.781 18.201 19.000 -0.031 0.000 0.810 196 A HN 0.919 nan 8.150 nan 0.000 0.445 197 W N 0.152 121.240 121.300 -0.354 0.000 2.381 197 W HA -0.074 4.586 4.660 0.000 0.000 0.301 197 W C 1.503 177.836 176.519 -0.311 0.000 1.205 197 W CA 1.418 58.439 57.345 -0.540 0.000 1.285 197 W CB -0.345 28.397 29.460 -1.198 0.000 1.133 197 W HN 0.245 nan 8.180 nan 0.000 0.521 198 L N 1.359 122.313 121.223 -0.448 0.000 2.093 198 L HA -0.168 4.172 4.340 0.000 0.000 0.208 198 L C 1.901 178.463 176.870 -0.512 0.000 1.085 198 L CA 2.282 56.718 54.840 -0.672 0.000 0.755 198 L CB -1.037 40.873 42.059 -0.249 0.000 0.904 198 L HN -0.068 nan 8.230 nan 0.000 0.435 199 D N -0.848 119.360 120.400 -0.320 0.000 2.144 199 D HA -0.204 4.436 4.640 0.000 0.000 0.200 199 D C 2.217 178.347 176.300 -0.283 0.000 0.978 199 D CA 0.999 54.844 54.000 -0.259 0.000 0.833 199 D CB -0.087 40.621 40.800 -0.154 0.000 0.961 199 D HN 0.351 nan 8.370 nan 0.000 0.470 200 R N 0.412 120.732 120.500 -0.300 0.000 2.081 200 R HA -0.114 4.226 4.340 0.000 0.000 0.235 200 R C 2.162 178.309 176.300 -0.255 0.000 1.131 200 R CA 1.483 57.439 56.100 -0.240 0.000 0.960 200 R CB -0.266 29.881 30.300 -0.254 0.000 0.856 200 R HN 0.149 nan 8.270 nan 0.000 0.436 201 C N 0.348 119.411 119.300 -0.395 0.000 2.457 201 C HA 0.026 4.486 4.460 0.000 0.000 0.278 201 C C 2.320 177.070 174.990 -0.401 0.000 1.309 201 C CA 0.406 59.242 59.018 -0.303 0.000 1.735 201 C CB -0.601 26.977 27.740 -0.271 0.000 1.992 201 C HN 0.572 nan 8.230 nan 0.000 0.493 202 Q N 1.016 120.432 119.800 -0.641 0.000 2.451 202 Q HA -0.047 4.293 4.340 0.000 0.000 0.206 202 Q C 2.010 177.778 176.000 -0.386 0.000 0.947 202 Q CA 1.201 56.409 55.803 -0.992 0.000 0.937 202 Q CB -0.096 27.982 28.738 -1.100 0.000 1.025 202 Q HN 0.824 nan 8.270 nan 0.000 0.511 203 S N -0.305 115.245 115.700 -0.249 0.000 2.593 203 S HA 0.104 4.574 4.470 0.000 0.000 0.217 203 S C 0.593 175.142 174.600 -0.085 0.000 0.966 203 S CA -0.413 57.713 58.200 -0.124 0.000 0.914 203 S CB 0.135 63.268 63.200 -0.113 0.000 0.776 203 S HN 0.144 nan 8.310 nan 0.000 0.523 204 R N 2.059 122.497 120.500 -0.104 0.000 2.537 204 R HA 0.209 4.549 4.340 0.000 0.000 0.280 204 R C -1.843 174.456 176.300 -0.001 0.000 1.058 204 R CA -1.526 54.535 56.100 -0.065 0.000 1.057 204 R CB -0.090 30.146 30.300 -0.107 0.000 0.973 204 R HN 0.118 nan 8.270 nan 0.000 0.438 205 P HA -0.254 nan 4.420 nan 0.000 0.216 205 P C 0.857 178.163 177.300 0.011 0.000 1.153 205 P CA 1.684 64.784 63.100 0.000 0.000 0.858 205 P CB 0.171 31.872 31.700 0.002 0.000 0.789 206 A N -1.592 121.272 122.820 0.075 0.000 1.933 206 A HA -0.192 4.128 4.320 0.000 0.000 0.218 206 A C 2.089 179.656 177.584 -0.028 0.000 1.175 206 A CA 1.270 53.383 52.037 0.127 0.000 0.628 206 A CB -1.741 17.446 19.000 0.311 0.000 0.814 206 A HN 0.167 nan 8.150 nan 0.000 0.444 207 F N 0.736 120.485 119.950 -0.335 0.000 2.113 207 F HA -0.119 4.408 4.527 0.000 0.000 0.297 207 F C 2.372 177.888 175.800 -0.474 0.000 1.103 207 F CA 1.760 59.243 58.000 -0.862 0.000 1.248 207 F CB -0.255 38.151 39.000 -0.991 0.000 0.999 207 F HN 0.108 nan 8.300 nan 0.000 0.475 208 R N 0.005 120.371 120.500 -0.223 0.000 2.091 208 R HA -0.128 4.212 4.340 0.000 0.000 0.238 208 R C 1.022 177.152 176.300 -0.282 0.000 1.136 208 R CA 0.967 56.929 56.100 -0.230 0.000 0.959 208 R CB -0.987 29.265 30.300 -0.081 0.000 0.856 208 R HN 0.257 nan 8.270 nan 0.000 0.437 213 R N 1.413 121.675 120.500 -0.398 0.000 2.075 213 R HA 0.030 4.370 4.340 0.000 0.000 0.232 213 R C 2.214 178.178 176.300 -0.561 0.000 1.126 213 R CA 1.149 56.889 56.100 -0.600 0.000 0.963 213 R CB -0.289 29.330 30.300 -1.135 0.000 0.858 213 R HN 0.075 nan 8.270 nan 0.000 0.435 214 R N 0.604 120.831 120.500 -0.454 0.000 2.091 214 R HA -0.096 4.244 4.340 0.000 0.000 0.238 214 R C 2.073 178.314 176.300 -0.098 0.000 1.136 214 R CA 1.595 57.604 56.100 -0.152 0.000 0.959 214 R CB -0.164 30.095 30.300 -0.068 0.000 0.856 214 R HN 0.210 nan 8.270 nan 0.000 0.437 215 A N -0.021 122.720 122.820 -0.131 0.000 1.968 215 A HA 0.020 4.340 4.320 0.000 0.000 0.217 215 A C 2.013 179.556 177.584 -0.069 0.000 1.169 215 A CA 1.432 53.418 52.037 -0.084 0.000 0.638 215 A CB -0.247 18.698 19.000 -0.092 0.000 0.812 215 A HN 0.476 nan 8.150 nan 0.000 0.446 216 A N -0.602 122.158 122.820 -0.099 0.000 2.308 216 A HA 0.257 4.577 4.320 0.000 0.000 0.217 216 A C 0.799 178.352 177.584 -0.052 0.000 1.216 216 A CA 0.247 52.239 52.037 -0.075 0.000 0.864 216 A CB -0.289 18.653 19.000 -0.096 0.000 0.902 216 A HN 0.585 nan 8.150 nan 0.000 0.499 217 E N 0.269 120.444 120.200 -0.043 0.000 2.465 217 E HA 0.369 4.719 4.350 0.000 0.000 0.260 217 E C 0.318 176.941 176.600 0.039 0.000 0.980 217 E CA 0.643 57.054 56.400 0.018 0.000 0.927 217 E CB 0.157 29.909 29.700 0.088 0.000 0.934 217 E HN 0.434 nan 8.360 nan 0.000 0.459 218 G N 2.725 111.553 108.800 0.047 0.000 2.328 218 G HA2 0.116 4.076 3.960 0.000 0.000 0.295 218 G HA3 0.116 4.076 3.960 0.000 0.000 0.295 218 G C -2.012 172.930 174.900 0.070 0.000 1.413 218 G CA -0.938 44.202 45.100 0.067 0.000 0.817 218 G HN 0.640 nan 8.290 nan 0.000 0.546 219 H N -0.721 118.334 119.070 -0.025 0.000 2.457 219 H HA 0.673 5.229 4.556 0.000 0.000 0.335 219 H C -0.497 174.717 175.328 -0.191 0.000 1.115 219 H CA -0.404 55.568 56.048 -0.127 0.000 1.219 219 H CB 1.416 31.064 29.762 -0.190 0.000 1.471 219 H HN 0.674 nan 8.280 nan 0.000 0.491 220 H N 3.939 122.560 119.070 -0.749 0.000 2.517 220 H HA 0.261 4.817 4.556 0.000 0.000 0.317 220 H C -0.813 174.155 175.328 -0.600 0.000 1.080 220 H CA -0.423 55.332 56.048 -0.489 0.000 1.301 220 H CB 0.156 29.718 29.762 -0.334 0.000 1.425 220 H HN 0.627 nan 8.280 nan 0.000 0.471 221 H N 4.316 122.988 119.070 -0.663 0.000 2.551 221 H HA 0.093 4.649 4.556 0.000 0.000 0.321 221 H C -0.498 174.207 175.328 -1.038 0.000 1.028 221 H CA -0.668 55.027 56.048 -0.589 0.000 1.215 221 H CB 0.636 30.204 29.762 -0.322 0.000 1.414 221 H HN 0.743 nan 8.280 nan 0.000 0.480 222 H N 4.097 122.756 119.070 -0.684 0.000 2.690 222 H HA 0.161 4.717 4.556 0.000 0.000 0.314 222 H C -0.416 174.672 175.328 -0.400 0.000 1.069 222 H CA 0.209 55.969 56.048 -0.481 0.000 1.436 222 H CB 0.267 29.943 29.762 -0.143 0.000 1.462 222 H HN 0.565 nan 8.280 nan 0.000 0.511 223 H N 0.000 118.681 119.070 -0.648 0.000 2.539 223 H HA 0.000 4.556 4.556 0.000 0.000 0.296 223 H CA 0.000 55.768 56.048 -0.467 0.000 1.023 223 H CB 0.000 29.633 29.762 -0.216 0.000 1.292 223 H HN 0.000 nan 8.280 nan 0.000 0.496