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 1cgp_1_B DATA FIRST_RESID 9 DATA SEQUENCE PTLEWFLSHC HIHKYPSKST LIHQGEKAET LYYIVKGSVA VLIKDEEGKE DATA SEQUENCE MILSYLNQGD FIGELGLFEE GQERSAWVRA KTACEVAEIS YKKFRQLIQV DATA SEQUENCE NPDILMRLSA QMARRLQVTS EKVGNLAFLD VTGRIAQTLL NLAKQPDAMT DATA SEQUENCE HPDGMQIKIT RQEIGQIVGC SRETVGRILK MLEDQNLISA HGKTIVV 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 9 P HA 0.000 nan 4.420 nan 0.000 0.216 9 P C 0.000 177.396 177.300 0.160 0.000 1.155 9 P CA 0.000 63.163 63.100 0.105 0.000 0.800 9 P CB 0.000 31.744 31.700 0.074 0.000 0.726 10 T N 2.612 117.259 114.554 0.155 0.000 2.759 10 T HA -0.280 nan 4.350 nan 0.000 0.269 10 T C 2.242 177.136 174.700 0.323 0.000 1.042 10 T CA 4.616 66.863 62.100 0.244 0.000 1.140 10 T CB -0.621 68.350 68.868 0.172 0.000 0.864 10 T HN 0.441 8.748 8.240 0.111 0.000 0.455 11 L N -0.162 121.174 121.223 0.187 0.000 2.012 11 L HA -0.380 nan 4.340 nan 0.000 0.210 11 L C 1.764 178.728 176.870 0.157 0.000 1.073 11 L CA 3.932 58.847 54.840 0.124 0.000 0.748 11 L CB -0.776 41.309 42.059 0.043 0.000 0.891 11 L HN -0.105 8.242 8.230 0.143 -0.031 0.431 12 E N -1.804 118.488 120.200 0.153 0.000 2.058 12 E HA -0.314 nan 4.350 nan 0.000 0.194 12 E C 2.324 179.028 176.600 0.174 0.000 0.997 12 E CA 2.893 59.372 56.400 0.131 0.000 0.801 12 E CB -0.925 28.848 29.700 0.122 0.000 0.746 12 E HN 0.105 8.572 8.360 0.149 -0.018 0.450 13 W N 1.637 122.993 121.300 0.093 0.000 2.335 13 W HA -0.413 nan 4.660 nan 0.000 0.311 13 W C 1.957 178.569 176.519 0.156 0.000 1.213 13 W CA 3.594 61.013 57.345 0.123 0.000 1.274 13 W CB -0.254 29.266 29.460 0.099 0.000 1.148 13 W HN 0.019 8.429 8.180 0.384 0.000 0.498 14 F N -0.298 119.515 119.950 -0.229 0.000 2.046 14 F HA -0.538 nan 4.527 nan 0.000 0.297 14 F C 1.964 177.582 175.800 -0.303 0.000 1.123 14 F CA 3.824 61.549 58.000 -0.458 0.000 1.199 14 F CB 0.124 39.014 39.000 -0.184 0.000 0.972 14 F HN -0.072 8.450 8.300 0.371 0.000 0.474 15 L N -2.087 119.010 121.223 -0.210 0.000 2.081 15 L HA -0.536 nan 4.340 nan 0.000 0.212 15 L C 2.687 179.404 176.870 -0.256 0.000 1.080 15 L CA 3.121 57.812 54.840 -0.248 0.000 0.754 15 L CB -0.851 41.166 42.059 -0.070 0.000 0.893 15 L HN 0.604 8.765 8.230 0.063 0.107 0.433 16 S N -1.574 114.027 115.700 -0.164 0.000 2.442 16 S HA -0.252 nan 4.470 nan 0.000 0.236 16 S C 1.174 175.622 174.600 -0.253 0.000 1.007 16 S CA 2.562 60.675 58.200 -0.146 0.000 0.965 16 S CB -0.499 62.664 63.200 -0.061 0.000 0.773 16 S HN 0.247 8.422 8.310 -0.097 0.076 0.504 17 H N -2.084 116.700 119.070 -0.477 0.000 2.553 17 H HA 0.126 nan 4.556 nan 0.000 0.265 17 H C -0.707 174.307 175.328 -0.523 0.000 0.964 17 H CA 0.809 56.602 56.048 -0.426 0.000 1.156 17 H CB 1.144 30.591 29.762 -0.526 0.000 1.411 17 H HN -0.172 7.786 8.280 -0.271 0.159 0.558 18 C N -1.995 116.965 119.300 -0.568 0.000 2.362 18 C HA 0.203 nan 4.460 nan 0.000 0.363 18 C C -0.635 173.958 174.990 -0.663 0.000 1.220 18 C CA -0.343 58.160 59.018 -0.857 0.000 2.379 18 C CB 1.340 28.691 27.740 -0.649 0.000 2.351 18 C HN -0.386 7.356 8.230 -0.469 0.206 0.582 19 H N -0.840 118.119 119.070 -0.185 0.000 2.800 19 H HA 0.296 nan 4.556 nan 0.000 0.322 19 H C -1.072 174.145 175.328 -0.186 0.000 0.979 19 H CA -1.990 53.959 56.048 -0.164 0.000 1.277 19 H CB 1.155 30.801 29.762 -0.192 0.000 1.484 19 H HN 0.384 8.127 8.280 -1.017 -0.073 0.512 20 I N 4.832 125.390 120.570 -0.021 0.000 2.337 20 I HA -0.006 nan 4.170 nan 0.000 0.291 20 I C -0.226 175.974 176.117 0.139 0.000 1.046 20 I CA 0.002 61.321 61.300 0.031 0.000 1.324 20 I CB 0.026 38.058 38.000 0.053 0.000 1.409 20 I HN 0.597 8.817 8.210 0.016 0.000 0.494 21 H N 9.126 128.249 119.070 0.087 0.000 2.525 21 H HA 0.312 nan 4.556 nan 0.000 0.340 21 H C -1.591 173.706 175.328 -0.051 0.000 1.168 21 H CA -1.838 54.189 56.048 -0.035 0.000 1.247 21 H CB 2.971 32.657 29.762 -0.126 0.000 1.568 21 H HN 0.390 8.759 8.280 0.148 0.000 0.536 22 K N 1.619 121.978 120.400 -0.067 0.000 2.156 22 K HA 0.558 nan 4.320 nan 0.000 0.254 22 K C -1.424 175.042 176.600 -0.223 0.000 0.950 22 K CA -1.000 55.273 56.287 -0.023 0.000 0.849 22 K CB 2.140 34.636 32.500 -0.007 0.000 1.100 22 K HN 0.184 8.336 8.250 -0.163 0.000 0.434 23 Y N 1.561 121.907 120.300 0.076 0.000 2.386 23 Y HA 0.361 nan 4.550 nan 0.000 0.334 23 Y C -2.214 173.712 175.900 0.043 0.000 1.002 23 Y CA -2.587 55.551 58.100 0.063 0.000 1.068 23 Y CB 2.405 40.910 38.460 0.076 0.000 1.203 23 Y HN 0.630 9.086 8.280 0.293 0.000 0.443 24 P HA 0.119 nan 4.420 nan 0.000 0.273 24 P C -0.499 176.860 177.300 0.098 0.000 1.250 24 P CA -0.801 62.360 63.100 0.101 0.000 0.793 24 P CB 0.649 32.389 31.700 0.067 0.000 1.011 25 S N 0.958 116.695 115.700 0.062 0.000 2.563 25 S HA -0.281 nan 4.470 nan 0.000 0.284 25 S C -0.296 174.330 174.600 0.042 0.000 1.331 25 S CA 1.928 60.155 58.200 0.045 0.000 1.047 25 S CB 0.131 63.347 63.200 0.028 0.000 0.859 25 S HN -0.094 8.247 8.310 0.052 0.000 0.514 26 K N -1.770 118.649 120.400 0.031 0.000 3.553 26 K HA -0.463 nan 4.320 nan 0.000 0.303 26 K C -0.479 176.141 176.600 0.033 0.000 1.327 26 K CA 1.562 57.861 56.287 0.021 0.000 0.983 26 K CB -1.015 31.496 32.500 0.018 0.000 1.275 26 K HN 0.764 8.928 8.250 0.026 0.102 0.453 27 S N 1.302 117.040 115.700 0.062 0.000 2.525 27 S HA -0.079 nan 4.470 nan 0.000 0.285 27 S C -0.053 174.569 174.600 0.036 0.000 1.283 27 S CA 1.727 59.984 58.200 0.095 0.000 1.072 27 S CB 0.700 64.017 63.200 0.195 0.000 0.867 27 S HN -0.581 7.690 8.310 0.074 0.084 0.492 28 T N 8.838 123.419 114.554 0.045 0.000 3.176 28 T HA 0.208 nan 4.350 nan 0.000 0.301 28 T C 0.886 175.602 174.700 0.027 0.000 1.115 28 T CA 0.173 62.254 62.100 -0.033 0.000 1.027 28 T CB -1.458 67.316 68.868 -0.157 0.000 1.063 28 T HN 0.538 8.829 8.240 0.085 0.000 0.669 29 L N 3.293 124.451 121.223 -0.108 0.000 2.191 29 L HA -0.182 nan 4.340 nan 0.000 0.212 29 L C 0.243 177.020 176.870 -0.156 0.000 1.103 29 L CA 2.286 56.981 54.840 -0.241 0.000 0.769 29 L CB -0.120 41.568 42.059 -0.619 0.000 0.908 29 L HN 0.050 8.188 8.230 -0.153 0.000 0.438 30 I N -4.713 115.785 120.570 -0.120 0.000 3.108 30 I HA 0.374 nan 4.170 nan 0.000 0.312 30 I C -1.460 174.721 176.117 0.107 0.000 1.095 30 I CA -1.419 59.838 61.300 -0.072 0.000 1.000 30 I CB 4.179 42.032 38.000 -0.245 0.000 1.229 30 I HN -0.959 7.148 8.210 -0.127 0.027 0.454 31 H N -0.055 118.917 119.070 -0.163 0.000 2.894 31 H HA 0.405 nan 4.556 nan 0.000 0.367 31 H C -1.917 173.063 175.328 -0.580 0.000 1.144 31 H CA -1.142 54.733 56.048 -0.289 0.000 1.180 31 H CB 3.545 33.270 29.762 -0.061 0.000 1.758 31 H HN -0.013 8.433 8.280 0.038 -0.144 0.541 32 Q N 3.519 122.612 119.800 -1.179 0.000 2.364 32 Q HA -0.224 nan 4.340 nan 0.000 0.267 32 Q C 0.418 176.128 176.000 -0.484 0.000 0.999 32 Q CA 1.206 56.440 55.803 -0.949 0.000 0.886 32 Q CB 0.499 28.288 28.738 -1.583 0.000 1.243 32 Q HN 0.461 7.274 8.270 -2.428 0.000 0.415 33 G N 5.733 114.370 108.800 -0.272 0.000 2.254 33 G HA2 -0.368 nan 3.960 nan 0.000 0.225 33 G HA3 -0.368 nan 3.960 nan 0.000 0.225 33 G C -0.417 174.436 174.900 -0.078 0.000 1.003 33 G CA -0.212 44.808 45.100 -0.133 0.000 0.622 33 G HN 0.593 8.723 8.290 -0.265 0.000 0.507 34 E N 0.782 120.935 120.200 -0.079 0.000 2.869 34 E HA 0.125 nan 4.350 nan 0.000 0.258 34 E C -0.901 175.681 176.600 -0.030 0.000 1.354 34 E CA -1.080 55.293 56.400 -0.046 0.000 1.065 34 E CB 0.902 30.575 29.700 -0.046 0.000 1.215 34 E HN -0.660 7.576 8.360 -0.110 0.058 0.659 35 K N -2.639 117.753 120.400 -0.012 0.000 2.123 35 K HA 0.538 nan 4.320 nan 0.000 0.248 35 K C -1.207 175.402 176.600 0.015 0.000 0.969 35 K CA -1.811 54.480 56.287 0.007 0.000 0.882 35 K CB 1.612 34.120 32.500 0.013 0.000 1.080 35 K HN 0.160 8.402 8.250 -0.014 0.000 0.441 36 A N 1.654 124.506 122.820 0.053 0.000 2.276 36 A HA 0.227 nan 4.320 nan 0.000 0.316 36 A C -1.329 176.249 177.584 -0.010 0.000 1.229 36 A CA -0.532 51.541 52.037 0.062 0.000 0.851 36 A CB 0.866 19.991 19.000 0.209 0.000 1.165 36 A HN 0.440 8.635 8.150 0.074 0.000 0.513 37 E N 0.811 120.801 120.200 -0.351 0.000 2.576 37 E HA 0.145 nan 4.350 nan 0.000 0.214 37 E C -1.150 174.854 176.600 -0.994 0.000 0.859 37 E CA 0.905 57.003 56.400 -0.502 0.000 1.399 37 E CB 1.632 31.213 29.700 -0.199 0.000 1.374 37 E HN 0.379 8.559 8.360 -0.301 0.000 0.718 38 T N 0.162 114.191 114.554 -0.876 0.000 2.829 38 T HA 0.698 nan 4.350 nan 0.000 0.280 38 T C -1.973 172.385 174.700 -0.570 0.000 0.999 38 T CA -1.299 60.374 62.100 -0.711 0.000 0.983 38 T CB 1.860 70.356 68.868 -0.621 0.000 0.968 38 T HN -0.730 7.172 8.240 -0.562 0.000 0.446 39 L N 4.725 125.770 121.223 -0.295 0.000 2.309 39 L HA 0.662 nan 4.340 nan 0.000 0.282 39 L C -2.319 174.586 176.870 0.059 0.000 1.036 39 L CA -1.374 53.513 54.840 0.078 0.000 0.806 39 L CB 2.559 44.619 42.059 0.002 0.000 1.220 39 L HN 0.013 8.066 8.230 -0.296 0.000 0.429 40 Y N 3.723 124.113 120.300 0.150 0.000 2.409 40 Y HA 0.615 nan 4.550 nan 0.000 0.339 40 Y C -1.587 174.460 175.900 0.244 0.000 1.033 40 Y CA -1.861 56.327 58.100 0.147 0.000 1.094 40 Y CB 2.481 40.969 38.460 0.047 0.000 1.210 40 Y HN 0.604 9.213 8.280 0.548 0.000 0.456 41 Y N 2.542 122.938 120.300 0.161 0.000 2.376 41 Y HA 0.515 nan 4.550 nan 0.000 0.340 41 Y C -2.051 173.814 175.900 -0.059 0.000 0.965 41 Y CA -2.222 55.805 58.100 -0.121 0.000 1.078 41 Y CB 3.623 41.920 38.460 -0.272 0.000 1.193 41 Y HN 0.911 9.408 8.280 0.360 0.000 0.452 42 I N 7.910 128.185 120.570 -0.493 0.000 2.347 42 I HA -0.148 nan 4.170 nan 0.000 0.294 42 I C 0.136 176.109 176.117 -0.240 0.000 1.090 42 I CA 1.036 62.174 61.300 -0.269 0.000 1.314 42 I CB -1.304 36.542 38.000 -0.256 0.000 1.423 42 I HN 0.568 8.295 8.210 -0.804 0.000 0.503 43 V N 8.693 128.633 119.914 0.044 0.000 2.255 43 V HA -0.181 nan 4.120 nan 0.000 0.243 43 V C 0.012 176.134 176.094 0.046 0.000 1.038 43 V CA 2.976 65.353 62.300 0.128 0.000 1.008 43 V CB -0.024 31.884 31.823 0.142 0.000 0.645 43 V HN 0.290 8.528 8.190 0.080 0.000 0.449 44 K N -1.591 118.830 120.400 0.036 0.000 2.502 44 K HA 0.208 nan 4.320 nan 0.000 0.257 44 K C -1.536 175.074 176.600 0.017 0.000 0.938 44 K CA -0.817 55.483 56.287 0.023 0.000 0.819 44 K CB 3.240 35.765 32.500 0.042 0.000 1.333 44 K HN -0.389 7.893 8.250 0.053 0.000 0.434 45 G N 2.420 111.221 108.800 0.002 0.000 2.373 45 G HA2 -0.219 nan 3.960 nan 0.000 0.634 45 G HA3 -0.219 nan 3.960 nan 0.000 0.634 45 G C -2.538 172.351 174.900 -0.018 0.000 1.267 45 G CA -0.480 44.621 45.100 0.002 0.000 1.008 45 G HN 0.017 8.304 8.290 -0.006 0.000 0.497 46 S N -2.243 113.450 115.700 -0.012 0.000 2.540 46 S HA 0.931 nan 4.470 nan 0.000 0.275 46 S C -2.232 172.378 174.600 0.016 0.000 1.123 46 S CA -1.521 56.674 58.200 -0.009 0.000 0.907 46 S CB 2.915 66.097 63.200 -0.029 0.000 1.081 46 S HN -0.017 8.291 8.310 -0.003 0.000 0.476 47 V N 0.853 120.788 119.914 0.036 0.000 3.001 47 V HA 0.903 nan 4.120 nan 0.000 0.314 47 V C -2.350 173.803 176.094 0.099 0.000 1.099 47 V CA -2.051 60.268 62.300 0.032 0.000 0.989 47 V CB 4.395 36.195 31.823 -0.039 0.000 1.040 47 V HN 0.852 9.065 8.190 0.040 0.000 0.434 48 A N 5.010 127.858 122.820 0.048 0.000 2.319 48 A HA 0.797 nan 4.320 nan 0.000 0.310 48 A C -1.988 175.552 177.584 -0.073 0.000 1.152 48 A CA -1.931 50.088 52.037 -0.030 0.000 0.783 48 A CB 2.374 21.365 19.000 -0.015 0.000 1.184 48 A HN 0.626 8.787 8.150 0.019 0.000 0.474 49 V N 4.459 124.311 119.914 -0.104 0.000 2.546 49 V HA 0.594 nan 4.120 nan 0.000 0.284 49 V C -1.196 174.873 176.094 -0.042 0.000 1.050 49 V CA 0.168 62.436 62.300 -0.054 0.000 0.981 49 V CB 0.378 32.168 31.823 -0.055 0.000 0.990 49 V HN 0.695 8.788 8.190 -0.161 0.000 0.474 50 L N 5.345 126.601 121.223 0.055 0.000 2.393 50 L HA 0.895 nan 4.340 nan 0.000 0.260 50 L C -1.456 175.578 176.870 0.273 0.000 1.002 50 L CA -1.006 53.878 54.840 0.074 0.000 0.818 50 L CB 3.981 46.035 42.059 -0.009 0.000 1.369 50 L HN 0.824 9.019 8.230 0.116 0.105 0.412 51 I N -4.432 116.243 120.570 0.173 0.000 2.740 51 I HA 0.413 nan 4.170 nan 0.000 0.303 51 I C -2.031 174.126 176.117 0.066 0.000 1.044 51 I CA -1.690 59.796 61.300 0.311 0.000 1.064 51 I CB 2.779 40.895 38.000 0.192 0.000 1.249 51 I HN 0.422 8.664 8.210 0.054 0.000 0.433 52 K N 1.158 121.581 120.400 0.039 0.000 2.259 52 K HA 0.386 nan 4.320 nan 0.000 0.252 52 K C -1.074 175.516 176.600 -0.017 0.000 0.936 52 K CA -1.569 54.621 56.287 -0.162 0.000 0.810 52 K CB 2.352 34.584 32.500 -0.448 0.000 1.143 52 K HN -0.143 8.321 8.250 0.356 0.000 0.427 53 D N 3.938 124.312 120.400 -0.044 0.000 2.400 53 D HA -0.106 nan 4.640 nan 0.000 0.238 53 D C 0.978 177.278 176.300 0.000 0.000 1.157 53 D CA 0.724 54.715 54.000 -0.015 0.000 0.889 53 D CB 1.175 41.957 40.800 -0.031 0.000 1.199 53 D HN 0.215 8.430 8.370 -0.079 0.107 0.436 54 E N 2.393 122.603 120.200 0.015 0.000 2.492 54 E HA -0.242 nan 4.350 nan 0.000 0.204 54 E C -0.458 176.151 176.600 0.015 0.000 1.073 54 E CA 1.949 58.364 56.400 0.024 0.000 0.887 54 E CB -0.106 29.606 29.700 0.020 0.000 0.813 54 E HN 0.385 8.753 8.360 0.013 0.000 0.562 55 E N -3.108 117.092 120.200 -0.001 0.000 2.345 55 E HA 0.054 nan 4.350 nan 0.000 0.271 55 E C -1.655 174.931 176.600 -0.023 0.000 1.095 55 E CA 0.067 56.462 56.400 -0.008 0.000 0.618 55 E CB 0.436 30.135 29.700 -0.003 0.000 1.128 55 E HN -0.720 7.718 8.360 -0.009 -0.083 0.420 56 G N -0.597 108.178 108.800 -0.042 0.000 2.452 56 G HA2 0.053 nan 3.960 nan 0.000 0.224 56 G HA3 0.053 nan 3.960 nan 0.000 0.224 56 G C -1.600 173.252 174.900 -0.080 0.000 1.208 56 G CA 0.290 45.358 45.100 -0.053 0.000 0.946 56 G HN -0.438 7.822 8.290 -0.050 0.000 0.481 57 K N 2.042 122.398 120.400 -0.072 0.000 2.187 57 K HA 0.039 nan 4.320 nan 0.000 0.247 57 K C -0.887 175.648 176.600 -0.108 0.000 1.019 57 K CA -0.059 56.175 56.287 -0.089 0.000 0.893 57 K CB 0.697 33.157 32.500 -0.066 0.000 1.025 57 K HN 0.170 8.386 8.250 -0.056 0.000 0.500 58 E N -1.166 118.956 120.200 -0.130 0.000 2.222 58 E HA 0.667 nan 4.350 nan 0.000 0.267 58 E C -1.411 175.129 176.600 -0.101 0.000 0.963 58 E CA -1.821 54.489 56.400 -0.149 0.000 0.837 58 E CB 2.669 32.233 29.700 -0.226 0.000 1.183 58 E HN 0.025 8.314 8.360 -0.118 0.000 0.403 59 M N 1.238 120.790 119.600 -0.080 0.000 2.321 59 M HA 0.354 nan 4.480 nan 0.000 0.315 59 M C -1.823 174.431 176.300 -0.077 0.000 1.052 59 M CA -0.779 54.481 55.300 -0.067 0.000 0.936 59 M CB 3.733 36.305 32.600 -0.047 0.000 1.639 59 M HN 0.687 8.932 8.290 -0.074 0.000 0.433 60 I N 5.313 125.820 120.570 -0.105 0.000 2.379 60 I HA -0.074 nan 4.170 nan 0.000 0.290 60 I C -0.169 175.851 176.117 -0.161 0.000 1.063 60 I CA 0.621 61.824 61.300 -0.161 0.000 1.351 60 I CB -0.451 37.401 38.000 -0.247 0.000 1.410 60 I HN 0.397 8.440 8.210 -0.096 0.109 0.505 61 L N 7.532 128.676 121.223 -0.131 0.000 2.209 61 L HA -0.098 nan 4.340 nan 0.000 0.207 61 L C 0.078 176.864 176.870 -0.139 0.000 1.094 61 L CA 1.700 56.478 54.840 -0.104 0.000 0.790 61 L CB 0.445 42.469 42.059 -0.058 0.000 0.932 61 L HN 0.727 8.782 8.230 -0.118 0.104 0.447 62 S N -4.867 110.705 115.700 -0.214 0.000 2.645 62 S HA 0.094 nan 4.470 nan 0.000 0.268 62 S C -2.274 172.128 174.600 -0.330 0.000 1.110 62 S CA -0.221 57.839 58.200 -0.233 0.000 0.823 62 S CB 0.876 64.031 63.200 -0.076 0.000 1.091 62 S HN -0.855 7.317 8.310 -0.230 0.000 0.466 63 Y N -0.332 119.956 120.300 -0.020 0.000 2.361 63 Y HA 0.590 nan 4.550 nan 0.000 0.332 63 Y C -0.625 175.256 175.900 -0.031 0.000 1.101 63 Y CA -0.465 57.619 58.100 -0.027 0.000 1.137 63 Y CB 1.299 39.743 38.460 -0.026 0.000 1.207 63 Y HN 0.124 8.436 8.280 0.052 0.000 0.463 64 L N 3.406 124.697 121.223 0.113 0.000 2.365 64 L HA 0.430 nan 4.340 nan 0.000 0.273 64 L C -1.865 175.010 176.870 0.009 0.000 1.000 64 L CA -1.261 53.598 54.840 0.032 0.000 0.819 64 L CB 3.698 45.751 42.059 -0.009 0.000 1.284 64 L HN 0.820 9.021 8.230 0.130 0.107 0.418 65 N N 2.212 120.896 118.700 -0.027 0.000 2.815 65 N HA 0.709 nan 4.740 nan 0.000 0.315 65 N C -1.366 174.076 175.510 -0.113 0.000 1.320 65 N CA -1.207 51.812 53.050 -0.052 0.000 0.846 65 N CB 2.626 41.089 38.487 -0.040 0.000 1.344 65 N HN 0.435 9.081 8.380 -0.033 -0.285 0.593 66 Q N -0.241 119.494 119.800 -0.109 0.000 2.286 66 Q HA -0.427 nan 4.340 nan 0.000 0.290 66 Q C 0.986 176.860 176.000 -0.210 0.000 1.049 66 Q CA 1.855 57.560 55.803 -0.163 0.000 0.923 66 Q CB -0.274 28.415 28.738 -0.083 0.000 1.183 66 Q HN -0.171 8.055 8.270 -0.074 0.000 0.383 67 G N 5.145 113.683 108.800 -0.437 0.000 2.238 67 G HA2 -0.423 nan 3.960 nan 0.000 0.217 67 G HA3 -0.423 nan 3.960 nan 0.000 0.217 67 G C -0.925 173.629 174.900 -0.577 0.000 0.996 67 G CA -0.478 44.349 45.100 -0.455 0.000 0.632 67 G HN 0.680 8.607 8.290 -0.606 0.000 0.503 68 D N 1.467 121.573 120.400 -0.489 0.000 2.312 68 D HA 0.336 nan 4.640 nan 0.000 0.248 68 D C -1.203 174.851 176.300 -0.409 0.000 1.086 68 D CA 1.078 54.902 54.000 -0.293 0.000 0.948 68 D CB 1.558 42.283 40.800 -0.125 0.000 1.162 68 D HN -0.431 7.634 8.370 -0.408 0.060 0.446 69 F N -0.793 119.100 119.950 -0.096 0.000 2.403 69 F HA 0.697 nan 4.527 nan 0.000 0.326 69 F C -0.109 175.686 175.800 -0.007 0.000 1.081 69 F CA -0.112 57.882 58.000 -0.009 0.000 1.041 69 F CB 2.496 41.507 39.000 0.018 0.000 1.234 69 F HN 0.457 9.255 8.300 0.248 -0.349 0.503 70 I N -2.649 118.072 120.570 0.251 0.000 2.785 70 I HA 0.270 nan 4.170 nan 0.000 0.302 70 I C -0.387 175.847 176.117 0.195 0.000 1.069 70 I CA -1.501 59.872 61.300 0.121 0.000 1.045 70 I CB 2.014 39.998 38.000 -0.026 0.000 1.236 70 I HN 0.702 9.022 8.210 0.362 0.107 0.429 71 G N 3.717 112.589 108.800 0.120 0.000 2.420 71 G HA2 -0.454 nan 3.960 nan 0.000 0.221 71 G HA3 -0.454 nan 3.960 nan 0.000 0.221 71 G C 1.229 176.249 174.900 0.200 0.000 1.117 71 G CA 0.987 46.206 45.100 0.199 0.000 0.657 71 G HN 0.555 8.882 8.290 0.061 0.000 0.512 72 E N 2.234 122.508 120.200 0.124 0.000 2.271 72 E HA -0.417 nan 4.350 nan 0.000 0.209 72 E C 1.015 177.586 176.600 -0.047 0.000 1.046 72 E CA 2.593 58.970 56.400 -0.038 0.000 0.840 72 E CB -1.235 28.408 29.700 -0.095 0.000 0.738 72 E HN -0.313 8.036 8.360 0.137 0.093 0.470 73 L N -2.245 119.014 121.223 0.060 0.000 2.263 73 L HA -0.233 nan 4.340 nan 0.000 0.216 73 L C 1.892 178.800 176.870 0.063 0.000 1.111 73 L CA 1.864 56.758 54.840 0.090 0.000 0.773 73 L CB -0.796 41.303 42.059 0.067 0.000 0.906 73 L HN -0.475 7.752 8.230 0.072 0.046 0.439 74 G N -2.846 105.976 108.800 0.038 0.000 2.425 74 G HA2 -0.219 nan 3.960 nan 0.000 0.213 74 G HA3 -0.219 nan 3.960 nan 0.000 0.213 74 G C 0.315 174.996 174.900 -0.365 0.000 1.201 74 G CA 1.040 46.153 45.100 0.022 0.000 0.799 74 G HN -0.130 8.189 8.290 0.106 0.034 0.534 75 L N 1.422 121.979 121.223 -1.111 0.000 2.318 75 L HA -0.442 nan 4.340 nan 0.000 0.227 75 L C 0.893 177.212 176.870 -0.918 0.000 1.110 75 L CA 2.686 56.595 54.840 -1.552 0.000 0.840 75 L CB -0.123 41.062 42.059 -1.456 0.000 0.913 75 L HN -0.583 7.055 8.230 -0.986 0.000 0.451 76 F N -6.104 113.690 119.950 -0.260 0.000 2.743 76 F HA 0.126 nan 4.527 nan 0.000 0.297 76 F C 0.323 176.069 175.800 -0.090 0.000 1.131 76 F CA 1.104 59.024 58.000 -0.134 0.000 1.426 76 F CB 0.611 39.555 39.000 -0.093 0.000 1.116 76 F HN -0.279 7.689 8.300 -0.448 0.063 0.583 77 E N -0.732 119.483 120.200 0.026 0.000 2.321 77 E HA 0.150 nan 4.350 nan 0.000 0.278 77 E C -1.830 174.784 176.600 0.022 0.000 0.902 77 E CA -1.082 55.340 56.400 0.038 0.000 0.758 77 E CB 3.002 32.736 29.700 0.056 0.000 1.213 77 E HN -0.189 8.141 8.360 -0.049 0.000 0.426 78 E N 3.008 123.226 120.200 0.031 0.000 2.373 78 E HA -0.099 nan 4.350 nan 0.000 0.267 78 E C 0.294 176.920 176.600 0.044 0.000 1.032 78 E CA 1.062 57.488 56.400 0.044 0.000 0.889 78 E CB 0.451 30.175 29.700 0.039 0.000 0.984 78 E HN 0.395 8.774 8.360 0.031 0.000 0.425 79 G N 2.758 111.590 108.800 0.055 0.000 2.160 79 G HA2 -0.415 nan 3.960 nan 0.000 0.244 79 G HA3 -0.415 nan 3.960 nan 0.000 0.244 79 G C -0.435 174.490 174.900 0.042 0.000 1.022 79 G CA -0.077 45.049 45.100 0.043 0.000 0.741 79 G HN 0.351 8.684 8.290 0.072 0.000 0.508 80 Q N -0.469 119.366 119.800 0.059 0.000 2.261 80 Q HA 0.107 nan 4.340 nan 0.000 0.252 80 Q C -0.503 175.525 176.000 0.048 0.000 0.915 80 Q CA -0.160 55.675 55.803 0.052 0.000 0.915 80 Q CB 1.387 30.163 28.738 0.063 0.000 1.204 80 Q HN -0.189 8.128 8.270 0.078 0.000 0.421 81 E N 2.094 122.305 120.200 0.019 0.000 2.318 81 E HA 0.408 nan 4.350 nan 0.000 0.265 81 E C -0.598 175.990 176.600 -0.021 0.000 1.069 81 E CA -0.905 55.491 56.400 -0.007 0.000 0.893 81 E CB 1.414 31.096 29.700 -0.029 0.000 1.076 81 E HN 0.240 8.608 8.360 0.014 0.000 0.414 82 R N 0.679 121.146 120.500 -0.056 0.000 2.389 82 R HA 0.099 nan 4.340 nan 0.000 0.295 82 R C 1.362 177.570 176.300 -0.154 0.000 1.075 82 R CA 0.202 56.251 56.100 -0.086 0.000 1.005 82 R CB 0.294 30.524 30.300 -0.117 0.000 0.987 82 R HN 0.425 8.659 8.270 -0.060 0.000 0.452 83 S N 3.445 119.072 115.700 -0.123 0.000 2.436 83 S HA -0.215 nan 4.470 nan 0.000 0.228 83 S C -1.159 173.322 174.600 -0.198 0.000 1.014 83 S CA 1.987 60.109 58.200 -0.130 0.000 0.950 83 S CB 0.418 63.581 63.200 -0.061 0.000 0.784 83 S HN 0.352 8.616 8.310 -0.077 0.000 0.504 84 A N -1.970 120.709 122.820 -0.235 0.000 2.568 84 A HA 0.351 nan 4.320 nan 0.000 0.291 84 A C -1.563 175.865 177.584 -0.259 0.000 1.159 84 A CA -1.045 50.872 52.037 -0.200 0.000 0.679 84 A CB 1.984 20.984 19.000 0.001 0.000 1.285 84 A HN -0.866 7.154 8.150 -0.217 0.000 0.428 85 W N -2.450 118.799 121.300 -0.085 0.000 2.375 85 W HA 0.242 nan 4.660 nan 0.000 0.336 85 W C -0.917 175.514 176.519 -0.146 0.000 1.160 85 W CA -1.281 55.984 57.345 -0.132 0.000 1.266 85 W CB 2.251 31.608 29.460 -0.171 0.000 1.195 85 W HN 0.229 8.768 8.180 0.598 0.000 0.599 86 V N 2.527 122.455 119.914 0.023 0.000 2.419 86 V HA 0.465 nan 4.120 nan 0.000 0.287 86 V C -2.107 173.940 176.094 -0.077 0.000 1.017 86 V CA -1.095 61.169 62.300 -0.060 0.000 0.844 86 V CB 1.452 33.183 31.823 -0.153 0.000 1.011 86 V HN 0.043 8.234 8.190 0.002 0.000 0.429 87 R N 6.745 127.214 120.500 -0.051 0.000 2.532 87 R HA 0.686 nan 4.340 nan 0.000 0.295 87 R C -1.820 174.459 176.300 -0.035 0.000 0.968 87 R CA -2.488 53.581 56.100 -0.051 0.000 0.916 87 R CB 4.308 34.581 30.300 -0.046 0.000 1.124 87 R HN 0.590 8.838 8.270 -0.036 0.000 0.463 88 A N 5.841 128.644 122.820 -0.028 0.000 2.409 88 A HA 0.274 nan 4.320 nan 0.000 0.267 88 A C -0.087 177.508 177.584 0.018 0.000 1.127 88 A CA -0.527 51.506 52.037 -0.006 0.000 0.795 88 A CB 0.592 19.599 19.000 0.012 0.000 1.061 88 A HN 0.901 8.920 8.150 -0.028 0.114 0.502 89 K N 5.105 125.522 120.400 0.029 0.000 2.031 89 K HA -0.148 nan 4.320 nan 0.000 0.205 89 K C 0.298 176.906 176.600 0.014 0.000 1.049 89 K CA 2.610 58.915 56.287 0.030 0.000 0.939 89 K CB 0.716 33.231 32.500 0.024 0.000 0.717 89 K HN 0.503 8.768 8.250 0.026 0.000 0.438 90 T N -4.891 109.671 114.554 0.013 0.000 2.888 90 T HA 0.203 nan 4.350 nan 0.000 0.288 90 T C -1.611 173.110 174.700 0.034 0.000 1.063 90 T CA -2.401 59.707 62.100 0.014 0.000 1.010 90 T CB 2.498 71.366 68.868 0.001 0.000 1.214 90 T HN -0.769 7.481 8.240 0.016 0.000 0.533 91 A N -0.118 122.727 122.820 0.041 0.000 2.388 91 A HA 0.263 nan 4.320 nan 0.000 0.257 91 A C -0.589 177.039 177.584 0.074 0.000 1.095 91 A CA 0.055 52.132 52.037 0.067 0.000 0.791 91 A CB 0.904 19.938 19.000 0.057 0.000 1.029 91 A HN 0.096 8.264 8.150 0.031 0.000 0.489 92 C N 2.396 121.768 119.300 0.120 0.000 2.802 92 C HA 0.307 nan 4.460 nan 0.000 0.307 92 C C -1.384 173.722 174.990 0.193 0.000 1.222 92 C CA -1.010 58.082 59.018 0.125 0.000 1.580 92 C CB 3.970 31.766 27.740 0.094 0.000 2.119 92 C HN 0.761 9.088 8.230 0.162 0.000 0.479 93 E N 1.242 121.536 120.200 0.157 0.000 2.129 93 E HA 0.571 nan 4.350 nan 0.000 0.268 93 E C -1.836 174.882 176.600 0.198 0.000 0.900 93 E CA -0.885 55.621 56.400 0.178 0.000 0.755 93 E CB 2.296 32.066 29.700 0.117 0.000 1.117 93 E HN 0.434 8.753 8.360 0.111 0.107 0.410 94 V N 5.442 125.532 119.914 0.292 0.000 2.357 94 V HA 0.522 nan 4.120 nan 0.000 0.284 94 V C -1.558 174.652 176.094 0.194 0.000 1.018 94 V CA -1.461 61.002 62.300 0.272 0.000 0.841 94 V CB 1.787 33.848 31.823 0.397 0.000 0.991 94 V HN 0.808 9.217 8.190 0.364 0.000 0.437 95 A N 8.864 131.776 122.820 0.153 0.000 2.302 95 A HA 0.488 nan 4.320 nan 0.000 0.295 95 A C -1.693 175.866 177.584 -0.040 0.000 1.235 95 A CA -1.578 50.477 52.037 0.029 0.000 0.876 95 A CB 0.646 19.680 19.000 0.057 0.000 1.133 95 A HN 0.989 9.264 8.150 0.209 0.000 0.533 96 E N 4.187 124.246 120.200 -0.236 0.000 2.221 96 E HA 0.973 nan 4.350 nan 0.000 0.268 96 E C -1.170 175.147 176.600 -0.471 0.000 0.933 96 E CA -1.301 54.914 56.400 -0.309 0.000 0.809 96 E CB 3.103 32.583 29.700 -0.367 0.000 1.190 96 E HN 0.214 8.408 8.360 -0.276 0.000 0.406 97 I N -3.781 116.624 120.570 -0.276 0.000 3.145 97 I HA 0.440 nan 4.170 nan 0.000 0.313 97 I C -1.694 174.392 176.117 -0.053 0.000 1.122 97 I CA -2.357 58.846 61.300 -0.160 0.000 0.987 97 I CB 3.238 41.156 38.000 -0.136 0.000 1.236 97 I HN -0.139 7.957 8.210 -0.190 0.000 0.453 98 S N -0.231 115.484 115.700 0.026 0.000 2.669 98 S HA 0.368 nan 4.470 nan 0.000 0.270 98 S C 1.253 175.922 174.600 0.115 0.000 1.225 98 S CA -0.762 57.416 58.200 -0.036 0.000 0.991 98 S CB 1.876 65.067 63.200 -0.014 0.000 0.987 98 S HN -0.232 8.128 8.310 0.083 0.000 0.552 99 Y N 2.123 122.433 120.300 0.018 0.000 2.145 99 Y HA -0.451 nan 4.550 nan 0.000 0.286 99 Y C 2.343 178.293 175.900 0.083 0.000 1.145 99 Y CA 2.823 60.950 58.100 0.045 0.000 1.148 99 Y CB -1.019 37.434 38.460 -0.011 0.000 0.981 99 Y HN 0.665 8.877 8.280 -0.113 0.000 0.507 100 K N -0.989 119.538 120.400 0.213 0.000 2.015 100 K HA -0.533 nan 4.320 nan 0.000 0.216 100 K C 1.880 178.547 176.600 0.110 0.000 1.052 100 K CA 3.866 60.228 56.287 0.125 0.000 0.937 100 K CB -0.777 31.773 32.500 0.084 0.000 0.719 100 K HN 0.070 8.441 8.250 0.202 0.000 0.446 101 K N -1.130 119.339 120.400 0.115 0.000 2.032 101 K HA -0.299 nan 4.320 nan 0.000 0.209 101 K C 2.086 178.743 176.600 0.095 0.000 1.048 101 K CA 2.553 58.895 56.287 0.092 0.000 0.927 101 K CB -0.348 32.205 32.500 0.088 0.000 0.712 101 K HN -0.894 7.424 8.250 0.113 0.000 0.441 102 F N 0.401 120.368 119.950 0.029 0.000 2.091 102 F HA -0.403 nan 4.527 nan 0.000 0.299 102 F C 1.998 177.809 175.800 0.018 0.000 1.103 102 F CA 3.198 61.222 58.000 0.040 0.000 1.228 102 F CB -0.065 38.979 39.000 0.074 0.000 0.984 102 F HN 0.055 8.500 8.300 0.324 0.050 0.477 103 R N -1.837 118.673 120.500 0.016 0.000 2.083 103 R HA -0.474 nan 4.340 nan 0.000 0.237 103 R C 2.293 178.545 176.300 -0.080 0.000 1.137 103 R CA 3.538 59.600 56.100 -0.063 0.000 0.951 103 R CB -0.732 29.577 30.300 0.015 0.000 0.851 103 R HN 0.316 8.683 8.270 0.160 0.000 0.434 104 Q N -0.267 119.516 119.800 -0.027 0.000 2.030 104 Q HA -0.347 nan 4.340 nan 0.000 0.204 104 Q C 2.724 178.724 176.000 -0.000 0.000 0.986 104 Q CA 3.182 58.987 55.803 0.003 0.000 0.843 104 Q CB -0.201 28.560 28.738 0.039 0.000 0.904 104 Q HN -0.442 7.831 8.270 0.004 0.000 0.420 105 L N -1.481 119.707 121.223 -0.058 0.000 2.265 105 L HA -0.259 nan 4.340 nan 0.000 0.215 105 L C 2.255 179.112 176.870 -0.022 0.000 1.117 105 L CA 2.616 57.463 54.840 0.012 0.000 0.782 105 L CB -1.290 40.579 42.059 -0.317 0.000 0.914 105 L HN -0.092 8.079 8.230 -0.098 0.000 0.441 106 I N 0.016 120.425 120.570 -0.269 0.000 2.113 106 I HA -0.515 nan 4.170 nan 0.000 0.238 106 I C 1.670 177.735 176.117 -0.088 0.000 1.070 106 I CA 3.488 64.633 61.300 -0.258 0.000 1.332 106 I CB -0.272 37.561 38.000 -0.278 0.000 1.044 106 I HN 0.201 8.082 8.210 -0.361 0.113 0.402 107 Q N -1.998 117.769 119.800 -0.056 0.000 2.135 107 Q HA -0.223 nan 4.340 nan 0.000 0.204 107 Q C 2.197 178.183 176.000 -0.023 0.000 0.981 107 Q CA 2.211 57.998 55.803 -0.027 0.000 0.856 107 Q CB 0.141 28.871 28.738 -0.014 0.000 0.902 107 Q HN -0.401 7.828 8.270 -0.070 0.000 0.425 108 V N -1.554 118.364 119.914 0.006 0.000 2.358 108 V HA -0.186 nan 4.120 nan 0.000 0.246 108 V C 0.222 176.222 176.094 -0.156 0.000 1.047 108 V CA 2.399 64.671 62.300 -0.048 0.000 1.035 108 V CB 0.674 32.530 31.823 0.056 0.000 0.658 108 V HN -0.207 8.009 8.190 0.043 0.000 0.452 109 N N -2.541 116.114 118.700 -0.074 0.000 2.571 109 N HA 0.363 nan 4.740 nan 0.000 0.286 109 N C -2.562 172.947 175.510 -0.001 0.000 1.138 109 N CA -2.228 50.766 53.050 -0.092 0.000 0.859 109 N CB 2.458 40.819 38.487 -0.210 0.000 1.414 109 N HN -0.271 8.047 8.380 0.076 0.107 0.529 110 P HA -0.265 nan 4.420 nan 0.000 0.218 110 P C 0.569 177.877 177.300 0.013 0.000 1.146 110 P CA 2.213 65.305 63.100 -0.013 0.000 0.813 110 P CB 0.127 31.818 31.700 -0.015 0.000 0.778 111 D N -2.075 118.342 120.400 0.028 0.000 2.218 111 D HA -0.216 nan 4.640 nan 0.000 0.204 111 D C 1.554 177.899 176.300 0.076 0.000 0.976 111 D CA 2.718 56.748 54.000 0.050 0.000 0.853 111 D CB -0.310 40.520 40.800 0.050 0.000 0.939 111 D HN -0.364 8.217 8.370 0.019 -0.200 0.481 112 I N -2.034 118.589 120.570 0.088 0.000 2.286 112 I HA -0.304 nan 4.170 nan 0.000 0.245 112 I C 1.525 177.698 176.117 0.093 0.000 1.104 112 I CA 3.350 64.702 61.300 0.087 0.000 1.397 112 I CB -0.769 37.274 38.000 0.071 0.000 1.072 112 I HN -0.588 7.662 8.210 0.096 0.018 0.417 113 L N 0.415 121.672 121.223 0.058 0.000 2.083 113 L HA -0.339 nan 4.340 nan 0.000 0.209 113 L C 1.708 178.628 176.870 0.083 0.000 1.083 113 L CA 3.396 58.293 54.840 0.094 0.000 0.752 113 L CB -0.384 41.704 42.059 0.048 0.000 0.899 113 L HN -0.603 7.631 8.230 0.006 0.000 0.433 114 M N -1.617 118.020 119.600 0.062 0.000 2.064 114 M HA -0.395 nan 4.480 nan 0.000 0.260 114 M C 2.431 178.775 176.300 0.074 0.000 1.073 114 M CA 2.897 58.231 55.300 0.057 0.000 1.124 114 M CB -1.292 31.336 32.600 0.046 0.000 1.326 114 M HN 0.093 8.413 8.290 0.051 0.000 0.410 115 R N -1.089 119.468 120.500 0.096 0.000 2.105 115 R HA -0.348 nan 4.340 nan 0.000 0.239 115 R C 2.601 178.995 176.300 0.156 0.000 1.135 115 R CA 3.232 59.412 56.100 0.133 0.000 0.967 115 R CB -0.291 30.115 30.300 0.176 0.000 0.861 115 R HN -0.271 8.055 8.270 0.093 0.000 0.442 116 L N -0.284 120.998 121.223 0.099 0.000 2.046 116 L HA -0.266 nan 4.340 nan 0.000 0.208 116 L C 1.434 178.340 176.870 0.059 0.000 1.077 116 L CA 2.994 57.833 54.840 -0.002 0.000 0.747 116 L CB -0.350 41.533 42.059 -0.293 0.000 0.896 116 L HN 0.354 8.629 8.230 0.075 0.000 0.432 117 S N -0.096 115.646 115.700 0.071 0.000 2.399 117 S HA -0.387 nan 4.470 nan 0.000 0.231 117 S C 2.111 176.739 174.600 0.047 0.000 1.022 117 S CA 4.294 62.529 58.200 0.058 0.000 0.983 117 S CB -0.597 62.626 63.200 0.038 0.000 0.803 117 S HN -0.105 8.250 8.310 0.075 0.000 0.480 118 A N 1.656 124.512 122.820 0.060 0.000 1.877 118 A HA -0.336 nan 4.320 nan 0.000 0.216 118 A C 1.870 179.491 177.584 0.061 0.000 1.186 118 A CA 3.232 55.303 52.037 0.056 0.000 0.620 118 A CB -0.956 18.084 19.000 0.066 0.000 0.822 118 A HN 0.228 8.413 8.150 0.067 0.005 0.443 119 Q N -1.480 118.373 119.800 0.088 0.000 2.030 119 Q HA -0.432 nan 4.340 nan 0.000 0.204 119 Q C 2.614 178.653 176.000 0.066 0.000 0.986 119 Q CA 3.190 59.048 55.803 0.091 0.000 0.843 119 Q CB -0.082 28.745 28.738 0.148 0.000 0.904 119 Q HN -0.509 7.826 8.270 0.108 0.000 0.420 120 M N -1.438 118.200 119.600 0.063 0.000 2.088 120 M HA -0.492 nan 4.480 nan 0.000 0.256 120 M C 2.057 178.371 176.300 0.023 0.000 1.071 120 M CA 3.499 58.826 55.300 0.045 0.000 1.097 120 M CB -0.623 32.003 32.600 0.042 0.000 1.315 120 M HN 0.056 8.391 8.290 0.074 0.000 0.406 121 A N -1.184 121.646 122.820 0.017 0.000 1.892 121 A HA -0.422 nan 4.320 nan 0.000 0.218 121 A C 2.221 179.814 177.584 0.014 0.000 1.188 121 A CA 3.364 55.407 52.037 0.009 0.000 0.631 121 A CB -0.983 18.023 19.000 0.010 0.000 0.822 121 A HN 0.390 8.553 8.150 0.022 0.000 0.447 122 R N -1.951 118.563 120.500 0.023 0.000 2.070 122 R HA -0.287 nan 4.340 nan 0.000 0.233 122 R C 2.612 178.923 176.300 0.018 0.000 1.137 122 R CA 2.390 58.504 56.100 0.022 0.000 0.945 122 R CB -0.575 29.742 30.300 0.029 0.000 0.845 122 R HN -0.286 8.002 8.270 0.030 0.000 0.430 123 R N -0.260 120.252 120.500 0.021 0.000 2.096 123 R HA -0.324 nan 4.340 nan 0.000 0.240 123 R C 2.473 178.777 176.300 0.006 0.000 1.139 123 R CA 3.534 59.642 56.100 0.014 0.000 0.952 123 R CB -0.426 29.885 30.300 0.019 0.000 0.854 123 R HN -0.268 8.019 8.270 0.028 0.000 0.436 124 L N -0.453 120.772 121.223 0.004 0.000 2.012 124 L HA -0.433 nan 4.340 nan 0.000 0.210 124 L C 1.735 178.604 176.870 -0.002 0.000 1.073 124 L CA 3.127 57.965 54.840 -0.003 0.000 0.748 124 L CB -0.437 41.618 42.059 -0.007 0.000 0.891 124 L HN 0.016 8.251 8.230 0.008 0.000 0.431 125 Q N -1.000 118.802 119.800 0.002 0.000 2.061 125 Q HA -0.356 nan 4.340 nan 0.000 0.204 125 Q C 2.486 178.488 176.000 0.004 0.000 0.984 125 Q CA 3.680 59.486 55.803 0.004 0.000 0.846 125 Q CB 0.177 28.921 28.738 0.009 0.000 0.902 125 Q HN -0.135 8.138 8.270 0.005 0.000 0.421 126 V N -5.301 114.615 119.914 0.004 0.000 2.548 126 V HA -0.226 nan 4.120 nan 0.000 0.249 126 V C 1.994 178.083 176.094 -0.007 0.000 1.055 126 V CA 4.222 66.523 62.300 0.003 0.000 1.065 126 V CB -0.930 30.897 31.823 0.007 0.000 0.681 126 V HN 0.319 8.513 8.190 0.007 0.000 0.462 127 T N 3.525 118.073 114.554 -0.011 0.000 2.904 127 T HA -0.239 nan 4.350 nan 0.000 0.267 127 T C 2.042 176.726 174.700 -0.026 0.000 1.059 127 T CA 5.230 67.317 62.100 -0.020 0.000 1.137 127 T CB -0.875 67.982 68.868 -0.018 0.000 0.879 127 T HN 0.475 8.711 8.240 -0.007 0.000 0.467 128 S N 2.750 118.438 115.700 -0.020 0.000 2.370 128 S HA -0.451 nan 4.470 nan 0.000 0.226 128 S C 1.443 176.025 174.600 -0.030 0.000 1.033 128 S CA 3.905 62.091 58.200 -0.024 0.000 1.011 128 S CB -0.187 63.006 63.200 -0.011 0.000 0.852 128 S HN 0.261 8.562 8.310 -0.014 0.000 0.457 129 E N 1.558 121.748 120.200 -0.017 0.000 2.058 129 E HA -0.369 nan 4.350 nan 0.000 0.194 129 E C 1.773 178.350 176.600 -0.038 0.000 0.997 129 E CA 3.144 59.536 56.400 -0.014 0.000 0.801 129 E CB -0.141 29.559 29.700 0.001 0.000 0.746 129 E HN -0.498 7.800 8.360 -0.009 0.057 0.450 130 K N -0.634 119.742 120.400 -0.039 0.000 2.103 130 K HA -0.309 nan 4.320 nan 0.000 0.207 130 K C 2.509 179.059 176.600 -0.084 0.000 1.048 130 K CA 3.290 59.546 56.287 -0.052 0.000 0.930 130 K CB -0.007 32.467 32.500 -0.043 0.000 0.716 130 K HN -0.254 7.924 8.250 -0.029 0.055 0.444 131 V N -1.117 118.741 119.914 -0.093 0.000 2.295 131 V HA -0.416 nan 4.120 nan 0.000 0.246 131 V C 1.912 177.864 176.094 -0.236 0.000 1.049 131 V CA 4.430 66.650 62.300 -0.134 0.000 1.024 131 V CB -0.779 30.977 31.823 -0.111 0.000 0.648 131 V HN 0.080 8.227 8.190 -0.071 0.000 0.447 132 G N -1.213 107.443 108.800 -0.241 0.000 2.545 132 G HA2 -0.456 nan 3.960 nan 0.000 0.217 132 G HA3 -0.456 nan 3.960 nan 0.000 0.217 132 G C 0.890 175.563 174.900 -0.380 0.000 1.218 132 G CA 2.515 47.373 45.100 -0.403 0.000 0.787 132 G HN 0.257 8.396 8.290 -0.151 0.061 0.571 133 N N 2.255 120.868 118.700 -0.146 0.000 2.104 133 N HA -0.285 nan 4.740 nan 0.000 0.190 133 N C 2.607 178.061 175.510 -0.092 0.000 1.024 133 N CA 2.900 55.909 53.050 -0.068 0.000 0.853 133 N CB -0.421 38.050 38.487 -0.027 0.000 1.008 133 N HN -0.004 8.314 8.380 -0.104 0.000 0.424 134 L N -1.716 119.434 121.223 -0.123 0.000 2.131 134 L HA -0.296 nan 4.340 nan 0.000 0.210 134 L C 0.903 177.699 176.870 -0.123 0.000 1.092 134 L CA 2.803 57.584 54.840 -0.099 0.000 0.759 134 L CB -0.210 41.794 42.059 -0.092 0.000 0.903 134 L HN 0.113 8.264 8.230 -0.132 0.000 0.435 135 A N -2.761 119.906 122.820 -0.255 0.000 2.030 135 A HA -0.076 nan 4.320 nan 0.000 0.215 135 A C 1.412 178.938 177.584 -0.097 0.000 1.164 135 A CA 2.387 54.257 52.037 -0.277 0.000 0.697 135 A CB 0.380 19.062 19.000 -0.531 0.000 0.827 135 A HN -0.236 7.625 8.150 -0.342 0.084 0.457 136 F N -5.903 114.047 119.950 -0.001 0.000 2.724 136 F HA 0.243 nan 4.527 nan 0.000 0.306 136 F C -0.415 175.385 175.800 -0.000 0.000 1.100 136 F CA -0.552 57.448 58.000 -0.000 0.000 1.255 136 F CB 1.615 40.615 39.000 -0.000 0.000 1.072 136 F HN -0.133 8.008 8.300 -0.265 0.000 0.589 137 L N -0.016 121.296 121.223 0.149 0.000 2.342 137 L HA 0.228 nan 4.340 nan 0.000 0.271 137 L C -1.255 175.646 176.870 0.052 0.000 1.008 137 L CA -1.602 53.293 54.840 0.091 0.000 0.818 137 L CB 2.717 44.818 42.059 0.069 0.000 1.296 137 L HN -0.725 7.556 8.230 0.084 0.000 0.427 138 D N 2.415 122.840 120.400 0.042 0.000 2.348 138 D HA -0.041 nan 4.640 nan 0.000 0.249 138 D C 1.195 177.506 176.300 0.018 0.000 1.110 138 D CA -0.967 53.049 54.000 0.027 0.000 0.967 138 D CB 1.119 41.934 40.800 0.024 0.000 1.139 138 D HN -0.088 8.309 8.370 0.045 0.000 0.466 139 V N 0.827 120.748 119.914 0.011 0.000 2.317 139 V HA -0.407 nan 4.120 nan 0.000 0.251 139 V C 2.038 178.136 176.094 0.008 0.000 1.065 139 V CA 4.058 66.361 62.300 0.006 0.000 1.049 139 V CB -0.512 31.312 31.823 0.002 0.000 0.651 139 V HN 0.500 8.696 8.190 0.010 0.000 0.450 140 T N 1.502 116.061 114.554 0.009 0.000 2.720 140 T HA -0.322 nan 4.350 nan 0.000 0.268 140 T C 1.681 176.388 174.700 0.012 0.000 1.037 140 T CA 4.749 66.854 62.100 0.009 0.000 1.144 140 T CB -0.760 68.113 68.868 0.009 0.000 0.864 140 T HN 0.231 8.476 8.240 0.009 0.000 0.444 141 G N 1.193 110.002 108.800 0.016 0.000 2.408 141 G HA2 -0.266 nan 3.960 nan 0.000 0.217 141 G HA3 -0.266 nan 3.960 nan 0.000 0.217 141 G C 0.956 175.867 174.900 0.019 0.000 1.150 141 G CA 1.596 46.708 45.100 0.020 0.000 0.776 141 G HN 0.104 8.418 8.290 0.017 -0.013 0.542 142 R N 2.455 122.964 120.500 0.016 0.000 2.073 142 R HA -0.334 nan 4.340 nan 0.000 0.234 142 R C 2.326 178.632 176.300 0.010 0.000 1.134 142 R CA 3.631 59.737 56.100 0.011 0.000 0.952 142 R CB -0.108 30.195 30.300 0.004 0.000 0.850 142 R HN -0.253 7.960 8.270 0.016 0.067 0.433 143 I N -0.801 119.775 120.570 0.009 0.000 2.361 143 I HA -0.465 nan 4.170 nan 0.000 0.251 143 I C 1.538 177.661 176.117 0.010 0.000 1.133 143 I CA 3.589 64.894 61.300 0.009 0.000 1.413 143 I CB -0.434 37.569 38.000 0.006 0.000 1.073 143 I HN 0.334 8.549 8.210 0.008 0.000 0.424 144 A N -0.079 122.748 122.820 0.011 0.000 1.858 144 A HA -0.379 nan 4.320 nan 0.000 0.216 144 A C 2.087 179.679 177.584 0.013 0.000 1.190 144 A CA 3.549 55.593 52.037 0.011 0.000 0.617 144 A CB -0.949 18.058 19.000 0.012 0.000 0.827 144 A HN 0.440 8.597 8.150 0.011 0.000 0.443 145 Q N -2.425 117.385 119.800 0.016 0.000 2.077 145 Q HA -0.373 nan 4.340 nan 0.000 0.206 145 Q C 2.853 178.865 176.000 0.020 0.000 0.989 145 Q CA 2.765 58.579 55.803 0.019 0.000 0.853 145 Q CB -0.607 28.143 28.738 0.020 0.000 0.907 145 Q HN 0.146 8.426 8.270 0.017 0.000 0.418 146 T N 3.746 118.312 114.554 0.020 0.000 2.684 146 T HA -0.271 nan 4.350 nan 0.000 0.267 146 T C 2.205 176.920 174.700 0.025 0.000 1.036 146 T CA 5.122 67.238 62.100 0.027 0.000 1.148 146 T CB -0.541 68.343 68.868 0.027 0.000 0.863 146 T HN 0.211 8.462 8.240 0.017 0.000 0.436 147 L N 0.407 121.640 121.223 0.016 0.000 2.083 147 L HA -0.379 nan 4.340 nan 0.000 0.209 147 L C 1.838 178.712 176.870 0.007 0.000 1.083 147 L CA 3.222 58.067 54.840 0.008 0.000 0.752 147 L CB -0.730 41.330 42.059 0.002 0.000 0.899 147 L HN -0.174 8.064 8.230 0.014 0.000 0.433 148 L N -0.578 120.652 121.223 0.011 0.000 2.012 148 L HA -0.497 nan 4.340 nan 0.000 0.210 148 L C 1.998 178.876 176.870 0.013 0.000 1.073 148 L CA 3.640 58.487 54.840 0.011 0.000 0.748 148 L CB -0.350 41.718 42.059 0.014 0.000 0.891 148 L HN -0.035 8.202 8.230 0.012 0.000 0.431 149 N N -1.316 117.396 118.700 0.020 0.000 2.106 149 N HA -0.241 nan 4.740 nan 0.000 0.188 149 N C 2.604 178.127 175.510 0.023 0.000 1.029 149 N CA 2.772 55.837 53.050 0.026 0.000 0.848 149 N CB -0.035 38.474 38.487 0.037 0.000 1.007 149 N HN -0.184 8.209 8.380 0.021 0.000 0.423 150 L N -1.364 119.871 121.223 0.020 0.000 2.131 150 L HA -0.277 nan 4.340 nan 0.000 0.210 150 L C 0.734 177.595 176.870 -0.015 0.000 1.092 150 L CA 3.031 57.870 54.840 -0.000 0.000 0.759 150 L CB -0.393 41.666 42.059 0.000 0.000 0.903 150 L HN 0.321 8.457 8.230 0.025 0.109 0.435 151 A N -4.566 118.250 122.820 -0.007 0.000 2.209 151 A HA -0.125 nan 4.320 nan 0.000 0.212 151 A C 0.476 178.058 177.584 -0.004 0.000 1.158 151 A CA 1.847 53.880 52.037 -0.008 0.000 0.742 151 A CB -0.208 18.790 19.000 -0.003 0.000 0.790 151 A HN -0.146 8.004 8.150 -0.001 0.000 0.472 152 K N -3.132 117.268 120.400 -0.001 0.000 2.348 152 K HA 0.025 nan 4.320 nan 0.000 0.194 152 K C 0.601 177.199 176.600 -0.003 0.000 1.052 152 K CA -0.084 56.204 56.287 0.002 0.000 1.004 152 K CB 1.181 33.687 32.500 0.010 0.000 0.873 152 K HN -0.484 7.560 8.250 0.002 0.206 0.523 153 Q N 1.974 121.768 119.800 -0.011 0.000 2.263 153 Q HA 0.085 nan 4.340 nan 0.000 0.270 153 Q C -1.421 174.550 176.000 -0.048 0.000 1.104 153 Q CA -1.953 53.834 55.803 -0.026 0.000 0.909 153 Q CB -0.101 28.608 28.738 -0.048 0.000 1.214 153 Q HN -0.264 7.895 8.270 -0.008 0.106 0.400 154 P HA -0.171 nan 4.420 nan 0.000 0.188 154 P C -1.726 175.546 177.300 -0.048 0.000 1.353 154 P CA 0.702 63.782 63.100 -0.034 0.000 1.027 154 P CB -1.799 29.886 31.700 -0.024 0.000 1.709 155 D N -2.958 117.409 120.400 -0.055 0.000 3.048 155 D HA -0.012 nan 4.640 nan 0.000 0.290 155 D C -1.740 174.531 176.300 -0.049 0.000 1.667 155 D CA -0.053 53.913 54.000 -0.056 0.000 0.835 155 D CB -0.500 40.249 40.800 -0.086 0.000 1.438 155 D HN 0.151 8.431 8.370 -0.055 0.057 0.463 156 A N 0.155 122.954 122.820 -0.035 0.000 2.290 156 A HA 0.229 nan 4.320 nan 0.000 0.310 156 A C -0.383 177.198 177.584 -0.004 0.000 1.202 156 A CA -0.502 51.522 52.037 -0.023 0.000 0.837 156 A CB 0.926 19.915 19.000 -0.018 0.000 1.139 156 A HN -0.545 7.587 8.150 -0.030 0.000 0.509 157 M N 3.328 122.933 119.600 0.008 0.000 2.235 157 M HA 0.067 nan 4.480 nan 0.000 0.351 157 M C 0.439 176.766 176.300 0.046 0.000 1.178 157 M CA -1.483 53.831 55.300 0.024 0.000 1.143 157 M CB 0.899 33.520 32.600 0.036 0.000 1.530 157 M HN 0.413 8.706 8.290 0.006 0.000 0.461 158 T N 6.106 120.685 114.554 0.041 0.000 2.946 158 T HA -0.138 nan 4.350 nan 0.000 0.312 158 T C -0.829 173.932 174.700 0.101 0.000 1.066 158 T CA 1.327 63.458 62.100 0.052 0.000 1.138 158 T CB -0.018 68.865 68.868 0.025 0.000 1.014 158 T HN 0.248 8.504 8.240 0.026 0.000 0.544 159 H N 7.008 126.076 119.070 -0.002 0.000 2.679 159 H HA 0.347 nan 4.556 nan 0.000 0.360 159 H C -1.438 173.889 175.328 -0.001 0.000 1.105 159 H CA -2.679 53.368 56.048 -0.001 0.000 1.196 159 H CB 3.554 33.316 29.762 -0.000 0.000 1.636 159 H HN 0.052 8.418 8.280 0.143 0.000 0.531 160 P HA -0.162 nan 4.420 nan 0.000 0.216 160 P C -0.385 176.912 177.300 -0.005 0.000 1.150 160 P CA 1.354 64.403 63.100 -0.084 0.000 0.843 160 P CB 0.451 32.065 31.700 -0.144 0.000 0.787 161 D N 0.212 120.640 120.400 0.048 0.000 2.420 161 D HA 0.280 nan 4.640 nan 0.000 0.255 161 D C -1.268 175.147 176.300 0.193 0.000 1.185 161 D CA -0.159 53.894 54.000 0.089 0.000 0.904 161 D CB 1.885 42.727 40.800 0.070 0.000 1.102 161 D HN -0.421 7.959 8.370 0.041 0.015 0.534 162 G N 1.478 110.358 108.800 0.133 0.000 2.343 162 G HA2 -0.105 nan 3.960 nan 0.000 0.562 162 G HA3 -0.105 nan 3.960 nan 0.000 0.562 162 G C -2.752 172.207 174.900 0.098 0.000 1.269 162 G CA -0.118 45.041 45.100 0.099 0.000 1.011 162 G HN -0.185 8.163 8.290 0.096 0.000 0.498 163 M N -0.542 119.081 119.600 0.039 0.000 2.393 163 M HA 0.562 nan 4.480 nan 0.000 0.299 163 M C -2.515 173.776 176.300 -0.016 0.000 1.103 163 M CA -1.708 53.611 55.300 0.032 0.000 0.910 163 M CB 4.331 36.940 32.600 0.015 0.000 1.659 163 M HN 0.197 8.490 8.290 0.005 0.000 0.445 164 Q N 3.905 123.702 119.800 -0.005 0.000 2.322 164 Q HA 0.882 nan 4.340 nan 0.000 0.265 164 Q C -1.962 174.023 176.000 -0.026 0.000 0.985 164 Q CA -1.524 54.253 55.803 -0.044 0.000 0.849 164 Q CB 3.064 31.791 28.738 -0.019 0.000 1.274 164 Q HN 0.846 9.136 8.270 0.033 0.000 0.449 165 I N -0.872 119.675 120.570 -0.038 0.000 2.646 165 I HA 0.551 nan 4.170 nan 0.000 0.299 165 I C -2.714 173.381 176.117 -0.036 0.000 1.036 165 I CA -2.430 58.847 61.300 -0.039 0.000 1.074 165 I CB 3.096 41.072 38.000 -0.041 0.000 1.258 165 I HN 0.986 9.166 8.210 -0.050 0.000 0.430 166 K N 5.452 125.828 120.400 -0.039 0.000 2.213 166 K HA 0.572 nan 4.320 nan 0.000 0.270 166 K C -1.557 175.020 176.600 -0.039 0.000 1.002 166 K CA -0.754 55.513 56.287 -0.034 0.000 0.868 166 K CB 1.167 33.648 32.500 -0.031 0.000 1.093 166 K HN 0.361 8.581 8.250 -0.050 0.000 0.454 167 I N 3.969 124.521 120.570 -0.029 0.000 2.882 167 I HA 0.121 nan 4.170 nan 0.000 0.298 167 I C -2.929 173.179 176.117 -0.017 0.000 1.462 167 I CA -0.222 61.066 61.300 -0.019 0.000 1.000 167 I CB 3.652 41.644 38.000 -0.013 0.000 1.340 167 I HN 0.031 8.224 8.210 -0.028 0.000 0.462 168 T N 3.113 117.662 114.554 -0.009 0.000 2.888 168 T HA 0.476 nan 4.350 nan 0.000 0.284 168 T C 1.203 175.897 174.700 -0.008 0.000 1.017 168 T CA -2.176 59.915 62.100 -0.015 0.000 1.022 168 T CB 1.251 70.109 68.868 -0.016 0.000 1.013 168 T HN 0.297 8.538 8.240 0.002 0.000 0.465 169 R N 5.398 125.890 120.500 -0.014 0.000 2.103 169 R HA -0.360 nan 4.340 nan 0.000 0.242 169 R C 1.849 178.143 176.300 -0.010 0.000 1.142 169 R CA 3.904 59.998 56.100 -0.011 0.000 0.960 169 R CB -0.429 29.863 30.300 -0.014 0.000 0.858 169 R HN 0.657 8.915 8.270 -0.020 0.000 0.439 170 Q N -1.418 118.374 119.800 -0.013 0.000 2.096 170 Q HA -0.344 nan 4.340 nan 0.000 0.204 170 Q C 2.552 178.546 176.000 -0.010 0.000 0.982 170 Q CA 3.190 58.984 55.803 -0.016 0.000 0.850 170 Q CB -0.468 28.258 28.738 -0.021 0.000 0.901 170 Q HN 0.016 8.276 8.270 -0.017 0.000 0.422 171 E N -0.120 120.081 120.200 0.003 0.000 2.047 171 E HA -0.241 nan 4.350 nan 0.000 0.191 171 E C 2.454 179.068 176.600 0.023 0.000 0.987 171 E CA 2.735 59.149 56.400 0.022 0.000 0.799 171 E CB -0.224 29.510 29.700 0.056 0.000 0.752 171 E HN -0.414 7.807 8.360 0.002 0.140 0.449 172 I N -0.475 120.107 120.570 0.020 0.000 2.226 172 I HA -0.487 nan 4.170 nan 0.000 0.245 172 I C 1.934 178.052 176.117 0.003 0.000 1.100 172 I CA 3.873 65.184 61.300 0.018 0.000 1.374 172 I CB -0.431 37.576 38.000 0.012 0.000 1.057 172 I HN 0.146 8.365 8.210 0.015 0.000 0.413 173 G N -0.930 107.867 108.800 -0.005 0.000 2.491 173 G HA2 -0.452 nan 3.960 nan 0.000 0.218 173 G HA3 -0.452 nan 3.960 nan 0.000 0.218 173 G C 0.983 175.871 174.900 -0.021 0.000 1.180 173 G CA 2.340 47.432 45.100 -0.013 0.000 0.774 173 G HN 0.344 8.631 8.290 -0.005 0.000 0.562 174 Q N 1.732 121.516 119.800 -0.026 0.000 2.170 174 Q HA -0.361 nan 4.340 nan 0.000 0.203 174 Q C 3.044 179.016 176.000 -0.046 0.000 0.976 174 Q CA 2.954 58.733 55.803 -0.041 0.000 0.858 174 Q CB -0.110 28.598 28.738 -0.049 0.000 0.907 174 Q HN -0.233 8.024 8.270 -0.022 0.000 0.433 175 I N 0.491 121.040 120.570 -0.034 0.000 2.193 175 I HA -0.439 nan 4.170 nan 0.000 0.240 175 I C 2.164 178.263 176.117 -0.030 0.000 1.084 175 I CA 4.154 65.430 61.300 -0.040 0.000 1.365 175 I CB 0.017 38.013 38.000 -0.007 0.000 1.064 175 I HN 0.102 8.301 8.210 -0.018 0.000 0.410 176 V N -1.736 118.167 119.914 -0.018 0.000 2.323 176 V HA -0.243 nan 4.120 nan 0.000 0.244 176 V C 0.699 176.781 176.094 -0.021 0.000 1.041 176 V CA 2.931 65.222 62.300 -0.015 0.000 1.025 176 V CB 0.461 32.280 31.823 -0.008 0.000 0.656 176 V HN 0.331 8.513 8.190 -0.013 0.000 0.451 177 G N -2.531 106.256 108.800 -0.023 0.000 2.797 177 G HA2 -0.208 nan 3.960 nan 0.000 0.192 177 G HA3 -0.208 nan 3.960 nan 0.000 0.192 177 G C -1.868 173.021 174.900 -0.019 0.000 1.101 177 G CA -0.448 44.638 45.100 -0.024 0.000 0.930 177 G HN 0.450 8.620 8.290 -0.023 0.107 0.512 178 C N -3.817 115.472 119.300 -0.018 0.000 3.312 178 C HA 0.446 nan 4.460 nan 0.000 0.332 178 C C -1.014 173.966 174.990 -0.016 0.000 1.340 178 C CA -2.242 56.767 59.018 -0.015 0.000 1.265 178 C CB 2.740 30.474 27.740 -0.010 0.000 1.563 178 C HN -0.613 7.605 8.230 -0.019 0.000 0.471 179 S N 1.467 117.159 115.700 -0.014 0.000 2.563 179 S HA -0.066 nan 4.470 nan 0.000 0.284 179 S C 1.130 175.721 174.600 -0.014 0.000 1.331 179 S CA 0.845 59.036 58.200 -0.015 0.000 1.047 179 S CB 1.031 64.223 63.200 -0.013 0.000 0.859 179 S HN 0.511 8.813 8.310 -0.013 0.000 0.514 180 R N 3.194 123.684 120.500 -0.016 0.000 2.105 180 R HA -0.345 nan 4.340 nan 0.000 0.239 180 R C 1.728 178.021 176.300 -0.012 0.000 1.135 180 R CA 3.272 59.363 56.100 -0.015 0.000 0.967 180 R CB -0.599 29.691 30.300 -0.018 0.000 0.861 180 R HN 0.648 8.907 8.270 -0.019 0.000 0.442 181 E N -2.916 117.277 120.200 -0.012 0.000 2.216 181 E HA -0.121 nan 4.350 nan 0.000 0.192 181 E C 1.942 178.537 176.600 -0.007 0.000 0.988 181 E CA 3.063 59.458 56.400 -0.009 0.000 0.834 181 E CB -1.328 28.367 29.700 -0.009 0.000 0.772 181 E HN 0.580 8.924 8.360 -0.013 0.008 0.479 182 T N 4.218 118.768 114.554 -0.007 0.000 2.708 182 T HA -0.223 nan 4.350 nan 0.000 0.266 182 T C 2.148 176.846 174.700 -0.004 0.000 1.037 182 T CA 4.295 66.392 62.100 -0.005 0.000 1.146 182 T CB -0.536 68.328 68.868 -0.006 0.000 0.865 182 T HN -0.628 7.509 8.240 -0.009 0.098 0.435 183 V N 1.241 121.152 119.914 -0.005 0.000 2.252 183 V HA -0.490 nan 4.120 nan 0.000 0.249 183 V C 1.734 177.826 176.094 -0.003 0.000 1.056 183 V CA 4.663 66.960 62.300 -0.004 0.000 1.022 183 V CB -1.123 30.697 31.823 -0.005 0.000 0.641 183 V HN 0.105 8.290 8.190 -0.007 0.000 0.445 184 G N -1.408 107.389 108.800 -0.005 0.000 2.586 184 G HA2 -0.435 nan 3.960 nan 0.000 0.218 184 G HA3 -0.435 nan 3.960 nan 0.000 0.218 184 G C 0.919 175.819 174.900 -0.001 0.000 1.216 184 G CA 2.303 47.401 45.100 -0.003 0.000 0.786 184 G HN 0.212 8.448 8.290 -0.006 0.050 0.583 185 R N 2.001 122.500 120.500 -0.001 0.000 2.133 185 R HA -0.388 nan 4.340 nan 0.000 0.245 185 R C 2.638 178.939 176.300 0.001 0.000 1.137 185 R CA 3.044 59.144 56.100 -0.000 0.000 0.947 185 R CB -0.345 29.955 30.300 -0.001 0.000 0.865 185 R HN -0.077 8.192 8.270 -0.003 0.000 0.437 186 I N -0.678 119.893 120.570 0.001 0.000 2.353 186 I HA -0.415 nan 4.170 nan 0.000 0.248 186 I C 1.827 177.945 176.117 0.002 0.000 1.119 186 I CA 3.953 65.254 61.300 0.002 0.000 1.417 186 I CB -0.069 37.932 38.000 0.002 0.000 1.078 186 I HN -0.220 7.989 8.210 -0.000 0.000 0.421 187 L N -0.242 120.981 121.223 0.001 0.000 2.131 187 L HA -0.428 nan 4.340 nan 0.000 0.210 187 L C 1.783 178.655 176.870 0.002 0.000 1.092 187 L CA 3.406 58.247 54.840 0.001 0.000 0.759 187 L CB -0.949 41.111 42.059 0.000 0.000 0.903 187 L HN 0.271 8.501 8.230 0.000 0.000 0.435 188 K N -0.386 120.016 120.400 0.003 0.000 2.001 188 K HA -0.386 nan 4.320 nan 0.000 0.208 188 K C 2.088 178.690 176.600 0.003 0.000 1.048 188 K CA 3.529 59.819 56.287 0.004 0.000 0.932 188 K CB -0.175 32.328 32.500 0.004 0.000 0.715 188 K HN -0.038 8.212 8.250 0.003 0.002 0.437 189 M N 0.386 119.987 119.600 0.003 0.000 2.108 189 M HA -0.394 nan 4.480 nan 0.000 0.261 189 M C 2.046 178.347 176.300 0.002 0.000 1.066 189 M CA 3.851 59.152 55.300 0.002 0.000 1.107 189 M CB 0.135 32.736 32.600 0.003 0.000 1.356 189 M HN -0.483 7.757 8.290 0.002 0.051 0.406 190 L N -3.512 117.712 121.223 0.002 0.000 2.201 190 L HA -0.412 nan 4.340 nan 0.000 0.212 190 L C 1.921 178.791 176.870 -0.000 0.000 1.105 190 L CA 2.654 57.494 54.840 0.001 0.000 0.775 190 L CB -1.026 41.033 42.059 0.000 0.000 0.913 190 L HN 0.298 8.529 8.230 0.002 0.000 0.440 191 E N 0.392 120.592 120.200 -0.000 0.000 2.047 191 E HA -0.358 nan 4.350 nan 0.000 0.191 191 E C 2.890 179.490 176.600 0.000 0.000 0.987 191 E CA 3.519 59.918 56.400 -0.001 0.000 0.799 191 E CB -0.327 29.374 29.700 0.001 0.000 0.752 191 E HN -0.135 8.225 8.360 0.001 0.000 0.449 192 D N 0.002 120.403 120.400 0.001 0.000 2.221 192 D HA -0.202 nan 4.640 nan 0.000 0.204 192 D C 2.042 178.343 176.300 0.002 0.000 0.982 192 D CA 2.735 56.736 54.000 0.002 0.000 0.857 192 D CB -0.491 40.310 40.800 0.002 0.000 0.934 192 D HN -0.244 8.127 8.370 0.002 0.000 0.475 193 Q N -3.340 116.461 119.800 0.002 0.000 2.365 193 Q HA -0.033 nan 4.340 nan 0.000 0.203 193 Q C -0.614 175.388 176.000 0.002 0.000 0.929 193 Q CA 0.019 55.823 55.803 0.002 0.000 0.948 193 Q CB 0.403 29.142 28.738 0.002 0.000 1.043 193 Q HN -0.569 7.694 8.270 0.001 0.008 0.505 194 N N -2.955 115.745 118.700 0.001 0.000 2.735 194 N HA -0.379 nan 4.740 nan 0.000 0.248 194 N C -0.374 175.137 175.510 0.001 0.000 1.083 194 N CA 1.661 54.712 53.050 0.001 0.000 0.703 194 N CB -1.713 36.776 38.487 0.003 0.000 1.005 194 N HN 0.159 8.344 8.380 0.001 0.196 0.550 195 L N -5.561 115.661 121.223 -0.001 0.000 2.500 195 L HA 0.131 nan 4.340 nan 0.000 0.219 195 L C -0.939 175.926 176.870 -0.007 0.000 1.057 195 L CA 1.312 56.151 54.840 -0.001 0.000 0.854 195 L CB 1.422 43.481 42.059 0.000 0.000 1.078 195 L HN -0.270 7.950 8.230 -0.001 0.009 0.480 196 I N -3.437 117.127 120.570 -0.010 0.000 2.689 196 I HA 0.187 nan 4.170 nan 0.000 0.299 196 I C -2.242 173.862 176.117 -0.022 0.000 1.059 196 I CA -1.855 59.434 61.300 -0.018 0.000 1.055 196 I CB 4.100 42.093 38.000 -0.012 0.000 1.243 196 I HN -0.660 7.547 8.210 -0.007 0.000 0.425 197 S N 4.566 120.244 115.700 -0.038 0.000 2.538 197 S HA 0.529 nan 4.470 nan 0.000 0.288 197 S C -2.311 172.270 174.600 -0.031 0.000 1.108 197 S CA -1.374 56.805 58.200 -0.035 0.000 0.971 197 S CB 2.859 66.026 63.200 -0.055 0.000 1.041 197 S HN 0.268 8.546 8.310 -0.053 0.000 0.483 198 A N 3.203 126.024 122.820 0.002 0.000 2.594 198 A HA 0.641 nan 4.320 nan 0.000 0.291 198 A C -2.201 175.450 177.584 0.112 0.000 1.105 198 A CA -0.199 51.855 52.037 0.028 0.000 0.694 198 A CB 2.968 21.978 19.000 0.017 0.000 1.291 198 A HN 0.174 8.461 8.150 0.010 -0.131 0.410 199 H N 0.549 119.604 119.070 -0.025 0.000 3.700 199 H HA -0.006 nan 4.556 nan 0.000 0.401 199 H C 0.387 175.706 175.328 -0.015 0.000 1.465 199 H CA 0.568 56.606 56.048 -0.016 0.000 1.454 199 H CB 0.560 30.315 29.762 -0.012 0.000 2.669 199 H HN 0.550 8.773 8.280 0.086 0.108 0.676 200 G N 5.319 114.066 108.800 -0.087 0.000 2.507 200 G HA2 -0.505 nan 3.960 nan 0.000 0.240 200 G HA3 -0.505 nan 3.960 nan 0.000 0.240 200 G C -1.537 173.342 174.900 -0.035 0.000 1.119 200 G CA 1.002 46.051 45.100 -0.084 0.000 0.664 200 G HN 0.470 8.722 8.290 -0.063 0.000 0.516 201 K N 2.190 122.587 120.400 -0.006 0.000 2.235 201 K HA 0.613 nan 4.320 nan 0.000 0.266 201 K C -1.247 175.347 176.600 -0.011 0.000 0.980 201 K CA -1.582 54.703 56.287 -0.004 0.000 0.849 201 K CB 1.190 33.697 32.500 0.012 0.000 1.098 201 K HN -0.421 7.735 8.250 0.015 0.103 0.445 202 T N 6.424 120.959 114.554 -0.032 0.000 2.856 202 T HA 0.770 nan 4.350 nan 0.000 0.283 202 T C -1.679 172.973 174.700 -0.081 0.000 1.008 202 T CA -0.385 61.689 62.100 -0.044 0.000 0.997 202 T CB 2.347 71.198 68.868 -0.029 0.000 0.992 202 T HN 0.699 8.918 8.240 -0.035 0.000 0.454 203 I N 4.036 124.537 120.570 -0.116 0.000 2.362 203 I HA 0.577 nan 4.170 nan 0.000 0.289 203 I C -1.173 174.889 176.117 -0.091 0.000 0.994 203 I CA -1.263 59.937 61.300 -0.167 0.000 1.158 203 I CB 1.363 39.157 38.000 -0.343 0.000 1.315 203 I HN 1.033 9.074 8.210 -0.098 0.110 0.451 204 V N 8.412 128.290 119.914 -0.061 0.000 2.334 204 V HA 0.431 nan 4.120 nan 0.000 0.267 204 V C -0.276 175.804 176.094 -0.023 0.000 1.040 204 V CA -0.816 61.466 62.300 -0.030 0.000 0.866 204 V CB -1.429 30.383 31.823 -0.018 0.000 1.019 204 V HN 0.614 8.765 8.190 -0.065 0.000 0.468 205 V N 0.000 119.904 119.914 -0.017 0.000 2.409 205 V HA 0.000 nan 4.120 nan 0.000 0.244 205 V CA 0.000 62.301 62.300 0.002 0.000 1.235 205 V CB 0.000 31.828 31.823 0.008 0.000 1.184 205 V HN 0.000 8.179 8.190 -0.019 0.000 0.556