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 1s89_1_D DATA FIRST_RESID 1 DATA SEQUENCE MELTTRTLPA RKHIALVAHD HCKQMLMSWV ERHQPLLEQH VLYATGTTGN DATA SEQUENCE LISRATGMNV NAMLSGPMGG DQQVGALISE GKIDVLIFFW DPLNAVPNDP DATA SEQUENCE DVKALLRLAT VWNIPVATNV ATADFIIQSP HFNDAVDILI PDYQRYLADR DATA SEQUENCE LK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.306 55.300 0.011 0.000 0.988 1 M CB 0.000 32.615 32.600 0.026 0.000 1.302 2 E N 2.049 122.259 120.200 0.016 0.000 2.229 2 E HA 0.607 4.957 4.350 -0.000 0.000 0.283 2 E C -1.268 175.336 176.600 0.006 0.000 1.030 2 E CA -0.136 56.272 56.400 0.013 0.000 0.836 2 E CB 1.155 30.868 29.700 0.023 0.000 1.068 2 E HN 0.528 nan 8.360 nan 0.000 0.401 3 L N 1.794 123.018 121.223 0.003 0.000 2.325 3 L HA 0.461 4.801 4.340 -0.000 0.000 0.278 3 L C 0.788 177.671 176.870 0.021 0.000 1.023 3 L CA -0.487 54.354 54.840 0.002 0.000 0.811 3 L CB 1.893 43.947 42.059 -0.009 0.000 1.249 3 L HN 0.431 nan 8.230 nan 0.000 0.431 4 T N -0.157 114.419 114.554 0.037 0.000 2.678 4 T HA 0.696 5.046 4.350 -0.000 0.000 0.260 4 T C -0.505 174.223 174.700 0.048 0.000 0.932 4 T CA -0.057 62.071 62.100 0.047 0.000 1.043 4 T CB 1.884 70.793 68.868 0.068 0.000 1.413 4 T HN 0.799 nan 8.240 nan 0.000 0.568 5 T N -0.505 114.079 114.554 0.050 0.000 2.896 5 T HA 0.767 5.117 4.350 -0.000 0.000 0.297 5 T C -0.950 173.779 174.700 0.048 0.000 1.108 5 T CA -0.943 61.184 62.100 0.045 0.000 1.004 5 T CB 1.958 70.843 68.868 0.028 0.000 1.159 5 T HN 0.803 nan 8.240 nan 0.000 0.499 6 R N -0.002 120.524 120.500 0.044 0.000 2.740 6 R HA 0.638 4.978 4.340 -0.000 0.000 0.273 6 R C -1.548 174.763 176.300 0.019 0.000 0.998 6 R CA -0.579 55.541 56.100 0.033 0.000 0.900 6 R CB 2.267 32.593 30.300 0.044 0.000 1.223 6 R HN 0.783 nan 8.270 nan 0.000 0.466 7 T N 4.269 118.827 114.554 0.008 0.000 2.772 7 T HA 0.367 4.717 4.350 -0.000 0.000 0.288 7 T C -0.183 174.517 174.700 0.000 0.000 0.994 7 T CA -0.578 61.523 62.100 0.002 0.000 0.951 7 T CB 0.617 69.484 68.868 -0.001 0.000 0.933 7 T HN 0.307 nan 8.240 nan 0.000 0.447 8 L N 6.467 127.690 121.223 -0.000 0.000 2.410 8 L HA 0.301 4.641 4.340 -0.000 0.000 0.273 8 L C -1.660 175.213 176.870 0.005 0.000 1.152 8 L CA -1.888 52.953 54.840 0.001 0.000 0.855 8 L CB 0.160 42.213 42.059 -0.010 0.000 1.129 8 L HN 0.317 nan 8.230 nan 0.000 0.463 9 P HA 0.029 nan 4.420 nan 0.000 0.272 9 P C 0.195 177.502 177.300 0.011 0.000 1.230 9 P CA -0.292 62.828 63.100 0.033 0.000 0.788 9 P CB 1.088 32.836 31.700 0.080 0.000 0.949 10 A N 2.801 125.624 122.820 0.005 0.000 1.940 10 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 10 A C 1.568 179.156 177.584 0.008 0.000 1.176 10 A CA 1.262 53.298 52.037 -0.000 0.000 0.631 10 A CB -0.754 18.245 19.000 -0.001 0.000 0.814 10 A HN 0.585 nan 8.150 nan 0.000 0.446 11 R N 1.267 121.757 120.500 -0.016 0.000 2.296 11 R HA 0.175 4.515 4.340 -0.000 0.000 0.327 11 R C -0.703 175.619 176.300 0.036 0.000 1.137 11 R CA -0.444 55.626 56.100 -0.050 0.000 1.020 11 R CB 0.291 30.519 30.300 -0.121 0.000 1.110 11 R HN 0.132 nan 8.270 nan 0.000 0.499 12 K N 2.874 123.417 120.400 0.238 0.000 2.202 12 K HA 0.088 4.408 4.320 -0.000 0.000 0.264 12 K C -0.570 176.013 176.600 -0.030 0.000 1.010 12 K CA -0.347 55.953 56.287 0.021 0.000 0.940 12 K CB 0.687 33.014 32.500 -0.288 0.000 0.983 12 K HN 0.583 nan 8.250 nan 0.000 0.475 13 H N 1.247 120.355 119.070 0.064 0.000 2.641 13 H HA 0.339 4.895 4.556 -0.000 0.000 0.295 13 H C -0.229 175.135 175.328 0.060 0.000 1.070 13 H CA -0.256 55.866 56.048 0.122 0.000 1.257 13 H CB 0.119 29.875 29.762 -0.011 0.000 1.393 13 H HN 0.291 nan 8.280 nan 0.000 0.464 14 I N 2.329 123.037 120.570 0.231 0.000 2.336 14 I HA 0.446 4.616 4.170 -0.000 0.000 0.292 14 I C 0.207 176.442 176.117 0.196 0.000 0.991 14 I CA -0.850 60.558 61.300 0.181 0.000 1.227 14 I CB 1.373 39.492 38.000 0.198 0.000 1.366 14 I HN 0.563 nan 8.210 nan 0.000 0.466 15 A N 8.014 130.884 122.820 0.083 0.000 2.276 15 A HA 0.794 5.114 4.320 -0.000 0.000 0.316 15 A C -0.661 176.929 177.584 0.009 0.000 1.229 15 A CA -0.459 51.607 52.037 0.048 0.000 0.851 15 A CB 0.526 19.493 19.000 -0.054 0.000 1.165 15 A HN 0.709 nan 8.150 nan 0.000 0.513 16 L N 3.343 124.573 121.223 0.012 0.000 2.325 16 L HA 0.646 4.986 4.340 -0.000 0.000 0.281 16 L C -0.969 175.858 176.870 -0.072 0.000 1.004 16 L CA -0.716 54.097 54.840 -0.046 0.000 0.823 16 L CB 1.734 43.797 42.059 0.007 0.000 1.236 16 L HN 0.429 nan 8.230 nan 0.000 0.415 17 V N 1.975 121.824 119.914 -0.108 0.000 2.760 17 V HA 0.899 5.019 4.120 -0.000 0.000 0.309 17 V C -0.498 175.668 176.094 0.121 0.000 1.077 17 V CA -0.546 61.709 62.300 -0.074 0.000 0.910 17 V CB 1.931 33.508 31.823 -0.410 0.000 1.008 17 V HN 0.842 nan 8.190 nan 0.000 0.424 18 A N 2.224 125.151 122.820 0.178 0.000 2.547 18 A HA 0.759 5.079 4.320 -0.000 0.000 0.297 18 A C -1.080 176.699 177.584 0.324 0.000 1.056 18 A CA -0.588 51.601 52.037 0.254 0.000 0.688 18 A CB 1.098 20.210 19.000 0.186 0.000 1.282 18 A HN 0.966 nan 8.150 nan 0.000 0.400 19 H N 0.912 120.167 119.070 0.309 0.000 2.551 19 H HA 0.112 4.668 4.556 -0.000 0.000 0.358 19 H C 0.285 175.739 175.328 0.210 0.000 1.151 19 H CA -0.659 55.542 56.048 0.254 0.000 1.374 19 H CB 1.114 31.023 29.762 0.244 0.000 1.473 19 H HN 0.776 nan 8.280 nan 0.000 0.574 20 D N 1.370 121.955 120.400 0.308 0.000 2.191 20 D HA -0.218 4.422 4.640 -0.000 0.000 0.190 20 D C 1.445 177.819 176.300 0.124 0.000 1.007 20 D CA 1.786 55.892 54.000 0.177 0.000 0.865 20 D CB -0.248 40.620 40.800 0.113 0.000 0.929 20 D HN 0.638 nan 8.370 nan 0.000 0.447 21 H N -1.517 117.621 119.070 0.113 0.000 2.559 21 H HA 0.105 4.661 4.556 -0.000 0.000 0.273 21 H C 1.539 176.911 175.328 0.074 0.000 1.000 21 H CA 0.428 56.521 56.048 0.074 0.000 1.195 21 H CB 0.071 29.861 29.762 0.047 0.000 1.368 21 H HN 0.193 nan 8.280 nan 0.000 0.592 22 C N -0.764 118.668 119.300 0.220 0.000 3.392 22 C HA 0.142 4.602 4.460 -0.000 0.000 0.301 22 C C 2.093 177.218 174.990 0.224 0.000 1.354 22 C CA -0.607 58.526 59.018 0.191 0.000 1.732 22 C CB 0.176 28.037 27.740 0.201 0.000 2.269 22 C HN 0.502 nan 8.230 nan 0.000 0.673 23 K N 1.437 121.947 120.400 0.183 0.000 2.032 23 K HA -0.229 4.091 4.320 -0.000 0.000 0.209 23 K C 2.560 179.246 176.600 0.144 0.000 1.048 23 K CA 2.186 58.567 56.287 0.156 0.000 0.927 23 K CB -0.301 32.269 32.500 0.116 0.000 0.712 23 K HN 0.617 nan 8.250 nan 0.000 0.441 24 Q N 0.427 120.295 119.800 0.113 0.000 2.124 24 Q HA -0.166 4.174 4.340 -0.000 0.000 0.202 24 Q C 2.290 178.375 176.000 0.141 0.000 0.977 24 Q CA 2.465 58.328 55.803 0.101 0.000 0.850 24 Q CB -1.256 27.520 28.738 0.064 0.000 0.901 24 Q HN 0.537 nan 8.270 nan 0.000 0.429 25 M N -0.155 119.547 119.600 0.169 0.000 2.175 25 M HA 0.288 4.767 4.480 -0.000 0.000 0.264 25 M C 2.482 179.013 176.300 0.385 0.000 1.063 25 M CA 2.118 57.546 55.300 0.213 0.000 1.119 25 M CB -0.961 31.714 32.600 0.124 0.000 1.377 25 M HN 0.592 nan 8.290 nan 0.000 0.415 26 L N -0.034 121.433 121.223 0.408 0.000 2.072 26 L HA -0.084 4.256 4.340 -0.000 0.000 0.205 26 L C 2.434 179.482 176.870 0.296 0.000 1.079 26 L CA 1.822 56.859 54.840 0.328 0.000 0.752 26 L CB -0.508 41.597 42.059 0.078 0.000 0.906 26 L HN 0.491 nan 8.230 nan 0.000 0.436 27 M N -1.164 118.563 119.600 0.211 0.000 2.080 27 M HA -0.198 4.282 4.480 -0.000 0.000 0.260 27 M C 2.571 178.972 176.300 0.169 0.000 1.068 27 M CA 1.927 57.324 55.300 0.160 0.000 1.109 27 M CB -1.530 31.136 32.600 0.111 0.000 1.342 27 M HN 0.478 nan 8.290 nan 0.000 0.405 28 S N -0.604 115.206 115.700 0.184 0.000 2.368 28 S HA -0.205 4.265 4.470 -0.000 0.000 0.225 28 S C 1.697 176.413 174.600 0.194 0.000 1.030 28 S CA 1.381 59.672 58.200 0.151 0.000 0.999 28 S CB -0.415 62.871 63.200 0.144 0.000 0.844 28 S HN 0.599 nan 8.310 nan 0.000 0.459 29 W N 1.612 122.990 121.300 0.130 0.000 2.381 29 W HA -0.065 4.595 4.660 -0.000 0.000 0.301 29 W C 1.973 178.592 176.519 0.167 0.000 1.205 29 W CA 1.395 58.850 57.345 0.183 0.000 1.285 29 W CB -0.545 29.091 29.460 0.294 0.000 1.133 29 W HN 0.104 nan 8.180 nan 0.000 0.521 30 V N 1.011 121.105 119.914 0.300 0.000 2.261 30 V HA -0.322 3.798 4.120 -0.000 0.000 0.246 30 V C 2.099 178.164 176.094 -0.048 0.000 1.047 30 V CA 2.469 64.830 62.300 0.102 0.000 1.015 30 V CB -1.041 30.890 31.823 0.180 0.000 0.642 30 V HN 0.182 nan 8.190 nan 0.000 0.446 31 E N -0.168 120.023 120.200 -0.015 0.000 2.153 31 E HA -0.258 4.092 4.350 -0.000 0.000 0.194 31 E C 2.372 178.889 176.600 -0.137 0.000 0.988 31 E CA 1.135 57.503 56.400 -0.053 0.000 0.811 31 E CB -0.219 29.469 29.700 -0.020 0.000 0.746 31 E HN 0.450 nan 8.360 nan 0.000 0.466 32 R N 0.212 120.579 120.500 -0.222 0.000 2.189 32 R HA -0.106 4.233 4.340 -0.000 0.000 0.223 32 R C 1.055 176.983 176.300 -0.622 0.000 1.092 32 R CA 1.105 56.960 56.100 -0.408 0.000 0.989 32 R CB 0.179 30.186 30.300 -0.488 0.000 0.876 32 R HN 0.244 nan 8.270 nan 0.000 0.457 33 H N -1.151 117.703 119.070 -0.359 0.000 2.662 33 H HA 0.051 4.607 4.556 -0.000 0.000 0.268 33 H C 0.850 176.032 175.328 -0.243 0.000 1.152 33 H CA -0.168 55.652 56.048 -0.379 0.000 1.072 33 H CB 0.711 30.055 29.762 -0.697 0.000 1.660 33 H HN 0.342 nan 8.280 nan 0.000 0.584 34 Q N 1.556 121.301 119.800 -0.091 0.000 2.133 34 Q HA -0.121 4.219 4.340 -0.000 0.000 0.208 34 Q C -0.932 175.060 176.000 -0.014 0.000 0.991 34 Q CA 1.752 57.531 55.803 -0.041 0.000 0.867 34 Q CB -0.269 28.446 28.738 -0.037 0.000 0.911 34 Q HN 0.298 nan 8.270 nan 0.000 0.417 35 P HA -0.178 nan 4.420 nan 0.000 0.215 35 P C 1.159 178.474 177.300 0.026 0.000 1.153 35 P CA 0.974 64.071 63.100 -0.004 0.000 0.853 35 P CB -0.067 31.623 31.700 -0.016 0.000 0.788 36 L N -1.090 120.157 121.223 0.041 0.000 2.068 36 L HA -0.019 4.321 4.340 -0.000 0.000 0.204 36 L C 2.105 179.095 176.870 0.201 0.000 1.076 36 L CA 1.610 56.514 54.840 0.106 0.000 0.753 36 L CB -1.443 40.659 42.059 0.072 0.000 0.910 36 L HN -0.143 nan 8.230 nan 0.000 0.439 37 L N -0.426 120.875 121.223 0.130 0.000 2.187 37 L HA -0.226 4.114 4.340 -0.000 0.000 0.213 37 L C 2.432 179.399 176.870 0.162 0.000 1.100 37 L CA 1.314 56.261 54.840 0.180 0.000 0.765 37 L CB -0.543 41.564 42.059 0.080 0.000 0.904 37 L HN 0.397 nan 8.230 nan 0.000 0.437 38 E N 0.051 120.302 120.200 0.086 0.000 2.204 38 E HA -0.239 4.111 4.350 -0.000 0.000 0.195 38 E C 1.884 178.492 176.600 0.013 0.000 0.990 38 E CA 0.916 57.339 56.400 0.039 0.000 0.821 38 E CB 0.132 29.840 29.700 0.014 0.000 0.750 38 E HN 0.531 nan 8.360 nan 0.000 0.477 39 Q N -0.855 118.947 119.800 0.004 0.000 2.403 39 Q HA 0.054 4.394 4.340 -0.000 0.000 0.203 39 Q C 0.022 175.830 176.000 -0.320 0.000 0.932 39 Q CA 0.179 55.897 55.803 -0.142 0.000 0.945 39 Q CB 0.451 29.082 28.738 -0.178 0.000 1.045 39 Q HN 0.279 nan 8.270 nan 0.000 0.511 40 H N -1.044 118.034 119.070 0.014 0.000 2.824 40 H HA 0.393 4.949 4.556 -0.000 0.000 0.345 40 H C -0.702 174.602 175.328 -0.039 0.000 1.252 40 H CA -0.905 55.134 56.048 -0.015 0.000 1.246 40 H CB 1.647 31.442 29.762 0.055 0.000 1.908 40 H HN -0.203 nan 8.280 nan 0.000 0.601 41 V N 3.029 122.979 119.914 0.060 0.000 2.350 41 V HA 0.216 4.336 4.120 -0.000 0.000 0.276 41 V C 0.238 176.412 176.094 0.133 0.000 1.028 41 V CA -0.512 61.791 62.300 0.004 0.000 0.860 41 V CB 0.672 32.433 31.823 -0.103 0.000 0.990 41 V HN 0.297 nan 8.190 nan 0.000 0.453 42 L N 5.724 126.966 121.223 0.033 0.000 2.309 42 L HA 0.634 4.974 4.340 -0.000 0.000 0.282 42 L C -0.887 175.949 176.870 -0.057 0.000 1.036 42 L CA -0.505 54.390 54.840 0.092 0.000 0.806 42 L CB 1.040 43.137 42.059 0.064 0.000 1.220 42 L HN 0.493 nan 8.230 nan 0.000 0.429 43 Y N 1.115 121.438 120.300 0.038 0.000 2.576 43 Y HA 0.855 5.405 4.550 -0.000 0.000 0.346 43 Y C 0.094 175.994 175.900 -0.001 0.000 1.018 43 Y CA -0.856 57.255 58.100 0.018 0.000 1.050 43 Y CB 2.289 40.759 38.460 0.015 0.000 1.280 43 Y HN 0.671 nan 8.280 nan 0.000 0.474 44 A N -0.115 122.791 122.820 0.143 0.000 2.566 44 A HA 0.635 4.955 4.320 -0.000 0.000 0.290 44 A C -0.795 176.809 177.584 0.034 0.000 1.071 44 A CA -0.661 51.412 52.037 0.060 0.000 0.658 44 A CB 0.343 19.369 19.000 0.043 0.000 1.285 44 A HN 0.733 nan 8.150 nan 0.000 0.427 45 T N -0.441 114.116 114.554 0.005 0.000 2.868 45 T HA 0.486 4.836 4.350 -0.000 0.000 0.292 45 T C 1.619 176.334 174.700 0.026 0.000 1.028 45 T CA 0.261 62.365 62.100 0.007 0.000 1.059 45 T CB 0.920 69.786 68.868 -0.003 0.000 0.991 45 T HN 1.981 nan 8.240 nan 0.000 0.531 46 G N 1.714 110.530 108.800 0.027 0.000 2.839 46 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.221 46 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.221 46 G C 1.478 176.399 174.900 0.034 0.000 1.271 46 G CA 1.891 47.009 45.100 0.029 0.000 0.789 46 G HN 0.839 nan 8.290 nan 0.000 0.659 47 T N 0.495 115.076 114.554 0.045 0.000 2.652 47 T HA -0.159 4.191 4.350 -0.000 0.000 0.267 47 T C 2.525 177.255 174.700 0.051 0.000 1.039 47 T CA 2.165 64.294 62.100 0.049 0.000 1.153 47 T CB -0.969 67.937 68.868 0.062 0.000 0.863 47 T HN 0.360 nan 8.240 nan 0.000 0.428 48 T N 1.328 115.917 114.554 0.059 0.000 2.665 48 T HA -0.091 4.259 4.350 -0.000 0.000 0.268 48 T C 2.271 176.998 174.700 0.045 0.000 1.035 48 T CA 1.478 63.613 62.100 0.058 0.000 1.151 48 T CB -1.044 67.858 68.868 0.056 0.000 0.862 48 T HN 0.560 nan 8.240 nan 0.000 0.438 49 G N 2.063 110.884 108.800 0.036 0.000 2.459 49 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.217 49 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.217 49 G C 1.653 176.568 174.900 0.023 0.000 1.183 49 G CA 0.680 45.797 45.100 0.028 0.000 0.776 49 G HN 0.410 nan 8.290 nan 0.000 0.552 50 N N 0.487 119.201 118.700 0.023 0.000 2.104 50 N HA -0.050 4.690 4.740 -0.000 0.000 0.190 50 N C 2.366 177.890 175.510 0.023 0.000 1.024 50 N CA 0.869 53.930 53.050 0.019 0.000 0.853 50 N CB -0.276 38.222 38.487 0.019 0.000 1.008 50 N HN 0.284 nan 8.380 nan 0.000 0.424 51 L N 0.837 122.079 121.223 0.031 0.000 2.046 51 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 51 L C 2.258 179.149 176.870 0.035 0.000 1.077 51 L CA 0.878 55.739 54.840 0.034 0.000 0.747 51 L CB -0.351 41.734 42.059 0.044 0.000 0.896 51 L HN 0.113 nan 8.230 nan 0.000 0.432 52 I N -0.474 120.119 120.570 0.039 0.000 2.133 52 I HA -0.284 3.886 4.170 -0.000 0.000 0.238 52 I C 2.837 178.971 176.117 0.028 0.000 1.074 52 I CA 1.579 62.904 61.300 0.041 0.000 1.342 52 I CB -0.457 37.572 38.000 0.049 0.000 1.053 52 I HN 0.324 nan 8.210 nan 0.000 0.404 53 S N 1.047 116.759 115.700 0.020 0.000 2.365 53 S HA -0.265 4.205 4.470 -0.000 0.000 0.225 53 S C 1.697 176.303 174.600 0.010 0.000 1.039 53 S CA 0.821 59.027 58.200 0.010 0.000 1.033 53 S CB -0.574 62.627 63.200 0.001 0.000 0.887 53 S HN 0.383 nan 8.310 nan 0.000 0.447 54 R N 1.569 122.077 120.500 0.012 0.000 3.688 54 R HA 0.434 4.774 4.340 -0.000 0.000 0.194 54 R C 0.318 176.627 176.300 0.015 0.000 1.677 54 R CA 0.656 56.763 56.100 0.011 0.000 1.351 54 R CB -0.736 29.571 30.300 0.012 0.000 1.338 54 R HN 0.546 nan 8.270 nan 0.000 0.731 55 A N 0.947 123.775 122.820 0.013 0.000 2.369 55 A HA -0.129 4.191 4.320 -0.000 0.000 0.207 55 A C 1.006 178.597 177.584 0.011 0.000 2.758 55 A CA 0.288 52.334 52.037 0.015 0.000 1.508 55 A CB -0.437 18.576 19.000 0.023 0.000 0.717 55 A HN 0.551 nan 8.150 nan 0.000 0.486 56 T N -4.010 110.550 114.554 0.011 0.000 2.958 56 T HA 0.462 4.811 4.350 -0.000 0.000 0.256 56 T C 1.894 176.596 174.700 0.003 0.000 0.983 56 T CA 1.687 63.791 62.100 0.007 0.000 0.924 56 T CB 0.595 69.470 68.868 0.012 0.000 1.136 56 T HN 2.214 nan 8.240 nan 0.000 0.506 57 G N 1.983 110.785 108.800 0.003 0.000 2.155 57 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.257 57 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.257 57 G C 0.053 174.951 174.900 -0.004 0.000 0.983 57 G CA 0.568 45.667 45.100 -0.001 0.000 0.676 57 G HN 0.605 nan 8.290 nan 0.000 0.528 58 M N 0.471 120.070 119.600 -0.001 0.000 2.255 58 M HA 0.224 4.704 4.480 -0.000 0.000 0.336 58 M C 0.325 176.618 176.300 -0.012 0.000 1.135 58 M CA -0.507 54.792 55.300 -0.003 0.000 1.145 58 M CB 0.359 32.964 32.600 0.008 0.000 1.473 58 M HN 0.075 nan 8.290 nan 0.000 0.462 59 N N 1.734 120.420 118.700 -0.023 0.000 2.470 59 N HA 0.255 4.995 4.740 -0.000 0.000 0.268 59 N C -1.266 174.209 175.510 -0.058 0.000 1.136 59 N CA 0.035 53.060 53.050 -0.042 0.000 0.961 59 N CB 0.993 39.448 38.487 -0.054 0.000 1.067 59 N HN 0.284 nan 8.380 nan 0.000 0.468 60 V N 2.853 122.728 119.914 -0.065 0.000 2.525 60 V HA 0.195 4.314 4.120 -0.000 0.000 0.299 60 V C -0.249 175.776 176.094 -0.115 0.000 1.034 60 V CA -1.069 61.182 62.300 -0.081 0.000 0.863 60 V CB 1.741 33.548 31.823 -0.027 0.000 0.999 60 V HN 0.530 nan 8.190 nan 0.000 0.423 61 N N 4.111 122.677 118.700 -0.224 0.000 2.448 61 N HA 0.339 5.079 4.740 -0.000 0.000 0.250 61 N C 0.187 175.654 175.510 -0.071 0.000 1.136 61 N CA 0.041 52.963 53.050 -0.212 0.000 0.953 61 N CB 1.635 39.837 38.487 -0.475 0.000 1.251 61 N HN 0.834 nan 8.380 nan 0.000 0.502 62 A N 3.416 126.219 122.820 -0.029 0.000 2.363 62 A HA 0.461 4.781 4.320 -0.000 0.000 0.270 62 A C 0.718 178.316 177.584 0.022 0.000 1.121 62 A CA -0.311 51.731 52.037 0.008 0.000 0.800 62 A CB 0.676 19.679 19.000 0.005 0.000 1.052 62 A HN 0.469 nan 8.150 nan 0.000 0.493 63 M N 1.265 120.885 119.600 0.034 0.000 2.634 63 M HA 0.457 4.936 4.480 -0.000 0.000 0.251 63 M C 0.224 176.536 176.300 0.020 0.000 1.092 63 M CA -0.424 54.894 55.300 0.030 0.000 1.015 63 M CB -0.269 32.349 32.600 0.029 0.000 1.427 63 M HN 0.550 nan 8.290 nan 0.000 0.580 64 L N 0.154 121.387 121.223 0.015 0.000 2.466 64 L HA 0.191 4.531 4.340 -0.000 0.000 0.257 64 L C 0.898 177.780 176.870 0.020 0.000 1.189 64 L CA -0.275 54.575 54.840 0.016 0.000 0.813 64 L CB 0.690 42.757 42.059 0.013 0.000 1.118 64 L HN 0.663 nan 8.230 nan 0.000 0.471 65 S N 0.319 116.035 115.700 0.027 0.000 2.568 65 S HA 0.094 4.564 4.470 -0.000 0.000 0.282 65 S C 1.257 175.883 174.600 0.043 0.000 1.338 65 S CA 0.067 58.291 58.200 0.040 0.000 1.045 65 S CB 1.189 64.415 63.200 0.043 0.000 0.873 65 S HN 0.746 nan 8.310 nan 0.000 0.516 66 G N 4.657 113.496 108.800 0.064 0.000 2.553 66 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.218 66 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.218 66 G C -1.078 173.864 174.900 0.069 0.000 1.195 66 G CA 1.039 46.184 45.100 0.074 0.000 0.779 66 G HN 0.667 nan 8.290 nan 0.000 0.577 67 P HA -0.036 nan 4.420 nan 0.000 0.221 67 P C 1.775 179.096 177.300 0.036 0.000 1.145 67 P CA 1.030 64.161 63.100 0.052 0.000 0.795 67 P CB 0.066 31.793 31.700 0.045 0.000 0.775 68 M N -2.750 116.870 119.600 0.033 0.000 2.495 68 M HA 0.329 4.809 4.480 -0.000 0.000 0.237 68 M C 1.232 177.543 176.300 0.018 0.000 1.131 68 M CA 0.724 56.038 55.300 0.024 0.000 1.032 68 M CB -0.527 32.086 32.600 0.022 0.000 1.513 68 M HN 0.138 nan 8.290 nan 0.000 0.488 69 G N -0.723 108.088 108.800 0.019 0.000 2.260 69 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.179 69 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.179 69 G C 1.012 175.912 174.900 0.001 0.000 1.002 69 G CA 0.000 45.106 45.100 0.010 0.000 0.677 69 G HN 0.463 nan 8.290 nan 0.000 0.486 70 G N 0.689 109.491 108.800 0.003 0.000 2.450 70 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.220 70 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.220 70 G C 1.196 176.071 174.900 -0.043 0.000 1.130 70 G CA 1.808 46.900 45.100 -0.012 0.000 0.760 70 G HN 0.419 nan 8.290 nan 0.000 0.557 71 D N 0.294 120.670 120.400 -0.040 0.000 2.144 71 D HA -0.061 4.579 4.640 -0.000 0.000 0.199 71 D C 2.659 178.917 176.300 -0.070 0.000 0.984 71 D CA 0.822 54.772 54.000 -0.083 0.000 0.834 71 D CB -0.144 40.642 40.800 -0.024 0.000 0.955 71 D HN 0.398 nan 8.370 nan 0.000 0.465 72 Q N -0.114 119.665 119.800 -0.036 0.000 2.245 72 Q HA -0.028 4.312 4.340 -0.000 0.000 0.201 72 Q C 2.119 178.093 176.000 -0.045 0.000 0.955 72 Q CA 0.490 56.274 55.803 -0.032 0.000 0.870 72 Q CB 0.100 28.829 28.738 -0.014 0.000 0.945 72 Q HN 0.394 nan 8.270 nan 0.000 0.461 73 Q N -0.105 119.669 119.800 -0.043 0.000 2.046 73 Q HA -0.135 4.205 4.340 -0.000 0.000 0.200 73 Q C 2.209 178.166 176.000 -0.073 0.000 0.975 73 Q CA 1.412 57.187 55.803 -0.046 0.000 0.836 73 Q CB 0.063 28.786 28.738 -0.026 0.000 0.896 73 Q HN 0.200 nan 8.270 nan 0.000 0.428 74 V N 0.335 120.197 119.914 -0.087 0.000 2.295 74 V HA -0.209 3.911 4.120 -0.000 0.000 0.246 74 V C 2.244 178.261 176.094 -0.128 0.000 1.049 74 V CA 1.988 64.215 62.300 -0.121 0.000 1.024 74 V CB -1.202 30.531 31.823 -0.151 0.000 0.648 74 V HN 0.549 nan 8.190 nan 0.000 0.447 75 G N -0.412 108.327 108.800 -0.101 0.000 2.442 75 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.219 75 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.219 75 G C 1.747 176.589 174.900 -0.097 0.000 1.141 75 G CA 1.146 46.201 45.100 -0.075 0.000 0.763 75 G HN 0.619 nan 8.290 nan 0.000 0.554 76 A N 0.570 123.330 122.820 -0.101 0.000 1.898 76 A HA 0.122 4.441 4.320 -0.000 0.000 0.216 76 A C 2.429 179.898 177.584 -0.192 0.000 1.181 76 A CA 1.247 53.210 52.037 -0.124 0.000 0.620 76 A CB -0.381 18.563 19.000 -0.092 0.000 0.819 76 A HN 0.354 nan 8.150 nan 0.000 0.442 77 L N -0.553 120.555 121.223 -0.192 0.000 2.083 77 L HA -0.157 4.183 4.340 -0.000 0.000 0.209 77 L C 2.442 179.124 176.870 -0.313 0.000 1.083 77 L CA 1.014 55.706 54.840 -0.247 0.000 0.752 77 L CB -0.523 41.383 42.059 -0.256 0.000 0.899 77 L HN 0.371 nan 8.230 nan 0.000 0.433 78 I N -0.148 120.252 120.570 -0.284 0.000 2.179 78 I HA -0.291 3.879 4.170 -0.000 0.000 0.242 78 I C 2.767 178.540 176.117 -0.574 0.000 1.088 78 I CA 1.705 62.821 61.300 -0.307 0.000 1.357 78 I CB -0.313 37.591 38.000 -0.161 0.000 1.051 78 I HN 0.358 nan 8.210 nan 0.000 0.409 79 S N 0.018 115.341 115.700 -0.629 0.000 2.447 79 S HA -0.161 4.309 4.470 -0.000 0.000 0.233 79 S C 1.592 175.564 174.600 -1.046 0.000 1.006 79 S CA 0.948 58.470 58.200 -1.130 0.000 0.957 79 S CB -0.418 62.537 63.200 -0.409 0.000 0.773 79 S HN 0.500 nan 8.310 nan 0.000 0.507 80 E N 0.727 120.553 120.200 -0.624 0.000 2.489 80 E HA 0.283 4.633 4.350 -0.000 0.000 0.193 80 E C 1.168 177.499 176.600 -0.448 0.000 1.057 80 E CA 0.169 56.283 56.400 -0.477 0.000 0.866 80 E CB -0.126 29.385 29.700 -0.315 0.000 0.916 80 E HN 0.709 nan 8.360 nan 0.000 0.500 81 G N 1.831 110.323 108.800 -0.513 0.000 2.148 81 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.254 81 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.254 81 G C 0.839 175.547 174.900 -0.319 0.000 0.981 81 G CA 0.679 45.554 45.100 -0.374 0.000 0.670 81 G HN 0.264 nan 8.290 nan 0.000 0.528 82 K N -0.841 119.348 120.400 -0.352 0.000 2.361 82 K HA 0.294 4.614 4.320 -0.000 0.000 0.196 82 K C 0.748 177.075 176.600 -0.455 0.000 1.039 82 K CA 0.351 56.393 56.287 -0.408 0.000 1.001 82 K CB 0.553 32.840 32.500 -0.354 0.000 0.795 82 K HN 0.345 nan 8.250 nan 0.000 0.495 83 I N 1.679 122.040 120.570 -0.347 0.000 2.404 83 I HA 0.068 4.238 4.170 -0.000 0.000 0.293 83 I C 0.208 176.244 176.117 -0.136 0.000 0.992 83 I CA -0.125 61.013 61.300 -0.269 0.000 1.149 83 I CB 1.681 39.518 38.000 -0.272 0.000 1.315 83 I HN 0.007 nan 8.210 nan 0.000 0.446 84 D N 4.283 124.660 120.400 -0.039 0.000 2.380 84 D HA 0.119 4.759 4.640 -0.000 0.000 0.212 84 D C 0.260 176.570 176.300 0.016 0.000 1.021 84 D CA 0.932 54.930 54.000 -0.004 0.000 0.884 84 D CB 1.404 42.222 40.800 0.030 0.000 1.001 84 D HN 0.182 nan 8.370 nan 0.000 0.506 85 V N 1.406 121.340 119.914 0.033 0.000 2.841 85 V HA 0.372 4.491 4.120 -0.000 0.000 0.310 85 V C -1.179 174.947 176.094 0.053 0.000 1.090 85 V CA -0.995 61.350 62.300 0.076 0.000 0.930 85 V CB 3.013 34.930 31.823 0.157 0.000 1.014 85 V HN -0.078 nan 8.190 nan 0.000 0.425 86 L N 5.448 126.703 121.223 0.053 0.000 2.349 86 L HA 0.685 5.025 4.340 -0.000 0.000 0.278 86 L C -1.095 175.791 176.870 0.028 0.000 0.996 86 L CA -0.102 54.753 54.840 0.026 0.000 0.825 86 L CB 1.489 43.565 42.059 0.029 0.000 1.243 86 L HN 0.475 nan 8.230 nan 0.000 0.412 87 I N 6.417 126.964 120.570 -0.039 0.000 2.359 87 I HA 0.285 4.455 4.170 -0.000 0.000 0.284 87 I C -0.887 175.185 176.117 -0.074 0.000 1.018 87 I CA -0.119 61.086 61.300 -0.158 0.000 1.173 87 I CB 0.719 38.462 38.000 -0.427 0.000 1.326 87 I HN 0.618 nan 8.210 nan 0.000 0.462 88 F N 6.673 126.578 119.950 -0.075 0.000 2.434 88 F HA 0.446 4.973 4.527 -0.000 0.000 0.367 88 F C -0.559 175.397 175.800 0.260 0.000 1.093 88 F CA -0.723 57.294 58.000 0.030 0.000 1.085 88 F CB 0.807 39.855 39.000 0.080 0.000 1.322 88 F HN 0.268 nan 8.300 nan 0.000 0.452 89 F N 6.866 126.911 119.950 0.160 0.000 2.515 89 F HA 0.089 4.616 4.527 -0.000 0.000 0.353 89 F C 0.246 175.932 175.800 -0.189 0.000 1.213 89 F CA -0.851 57.093 58.000 -0.094 0.000 1.194 89 F CB 0.158 39.114 39.000 -0.074 0.000 1.488 89 F HN 0.432 nan 8.300 nan 0.000 0.619 90 W N 2.601 123.658 121.300 -0.404 0.000 2.381 90 W HA 0.281 4.941 4.660 -0.000 0.000 0.329 90 W C -0.496 175.949 176.519 -0.123 0.000 1.157 90 W CA -1.165 55.821 57.345 -0.599 0.000 1.240 90 W CB 0.400 29.258 29.460 -1.004 0.000 1.199 90 W HN 0.252 nan 8.180 nan 0.000 0.579 91 D N 4.400 124.977 120.400 0.296 0.000 2.346 91 D HA 0.080 4.720 4.640 -0.000 0.000 0.260 91 D C -1.096 175.169 176.300 -0.058 0.000 1.252 91 D CA -1.963 52.071 54.000 0.058 0.000 0.895 91 D CB 1.369 42.251 40.800 0.136 0.000 1.097 91 D HN 0.143 nan 8.370 nan 0.000 0.489 92 P HA 0.045 nan 4.420 nan 0.000 0.251 92 P C 0.864 178.088 177.300 -0.126 0.000 1.223 92 P CA 0.253 63.114 63.100 -0.398 0.000 0.796 92 P CB 0.526 31.824 31.700 -0.671 0.000 1.068 93 L N -0.864 120.282 121.223 -0.129 0.000 2.910 93 L HA 0.348 4.688 4.340 -0.000 0.000 0.252 93 L C -0.065 176.737 176.870 -0.113 0.000 1.195 93 L CA 0.088 54.867 54.840 -0.102 0.000 1.003 93 L CB -0.090 41.901 42.059 -0.114 0.000 1.328 93 L HN -0.114 nan 8.230 nan 0.000 0.540 94 N N 1.023 119.666 118.700 -0.096 0.000 2.578 94 N HA 0.298 5.038 4.740 -0.000 0.000 0.282 94 N C -0.724 174.763 175.510 -0.038 0.000 1.119 94 N CA -0.194 52.784 53.050 -0.119 0.000 0.948 94 N CB 2.305 40.610 38.487 -0.304 0.000 1.546 94 N HN -0.037 nan 8.380 nan 0.000 0.525 95 A N 1.491 124.300 122.820 -0.018 0.000 2.488 95 A HA 0.446 4.766 4.320 -0.000 0.000 0.249 95 A C 0.642 178.210 177.584 -0.027 0.000 1.083 95 A CA -0.267 51.772 52.037 0.004 0.000 0.768 95 A CB 0.057 19.059 19.000 0.003 0.000 1.017 95 A HN 0.428 nan 8.150 nan 0.000 0.496 96 V N 1.209 121.102 119.914 -0.035 0.000 2.667 96 V HA 0.567 4.687 4.120 -0.000 0.000 0.308 96 V C -1.451 174.623 176.094 -0.034 0.000 1.048 96 V CA -1.588 60.663 62.300 -0.081 0.000 0.928 96 V CB 1.329 33.011 31.823 -0.235 0.000 1.004 96 V HN 0.727 nan 8.190 nan 0.000 0.444 97 P HA -0.169 nan 4.420 nan 0.000 0.215 97 P C 0.673 177.978 177.300 0.008 0.000 1.153 97 P CA 1.671 64.769 63.100 -0.004 0.000 0.853 97 P CB -0.093 31.607 31.700 -0.000 0.000 0.788 98 N N 0.208 118.920 118.700 0.019 0.000 2.410 98 N HA -0.063 4.677 4.740 -0.000 0.000 0.231 98 N C 0.816 176.364 175.510 0.064 0.000 1.172 98 N CA 0.119 53.197 53.050 0.048 0.000 0.849 98 N CB -0.860 37.673 38.487 0.077 0.000 1.116 98 N HN 0.146 nan 8.380 nan 0.000 0.485 99 D N 1.804 122.224 120.400 0.033 0.000 2.123 99 D HA -0.101 4.538 4.640 -0.000 0.000 0.196 99 D C -0.654 175.647 176.300 0.002 0.000 0.992 99 D CA 1.039 55.050 54.000 0.018 0.000 0.833 99 D CB -0.172 40.624 40.800 -0.007 0.000 0.954 99 D HN 0.222 nan 8.370 nan 0.000 0.455 100 P HA -0.115 nan 4.420 nan 0.000 0.216 100 P C 0.640 177.947 177.300 0.012 0.000 1.153 100 P CA 1.463 64.562 63.100 -0.002 0.000 0.848 100 P CB -0.044 31.658 31.700 0.003 0.000 0.787 101 D N -0.047 120.375 120.400 0.035 0.000 2.123 101 D HA -0.124 4.516 4.640 -0.000 0.000 0.196 101 D C 2.110 178.458 176.300 0.080 0.000 0.992 101 D CA 0.917 54.947 54.000 0.051 0.000 0.833 101 D CB -1.038 39.801 40.800 0.065 0.000 0.954 101 D HN -0.016 nan 8.370 nan 0.000 0.455 102 V N 0.395 120.380 119.914 0.120 0.000 2.261 102 V HA -0.259 3.861 4.120 -0.000 0.000 0.246 102 V C 2.176 178.289 176.094 0.031 0.000 1.047 102 V CA 1.651 64.059 62.300 0.180 0.000 1.015 102 V CB -0.342 31.544 31.823 0.105 0.000 0.642 102 V HN 0.066 nan 8.190 nan 0.000 0.446 103 K N 0.517 120.875 120.400 -0.069 0.000 2.097 103 K HA -0.024 4.296 4.320 -0.000 0.000 0.206 103 K C 2.177 178.754 176.600 -0.040 0.000 1.049 103 K CA 1.473 57.696 56.287 -0.107 0.000 0.933 103 K CB -0.895 31.540 32.500 -0.108 0.000 0.717 103 K HN 0.470 nan 8.250 nan 0.000 0.442 104 A N 0.595 123.410 122.820 -0.008 0.000 1.902 104 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 104 A C 2.069 179.665 177.584 0.020 0.000 1.181 104 A CA 1.408 53.448 52.037 0.006 0.000 0.623 104 A CB -0.623 18.384 19.000 0.011 0.000 0.818 104 A HN 0.257 nan 8.150 nan 0.000 0.443 105 L N -0.170 121.073 121.223 0.034 0.000 2.017 105 L HA -0.089 4.251 4.340 -0.000 0.000 0.208 105 L C 2.241 179.146 176.870 0.059 0.000 1.073 105 L CA 1.708 56.568 54.840 0.033 0.000 0.745 105 L CB -0.601 41.463 42.059 0.009 0.000 0.894 105 L HN 0.393 nan 8.230 nan 0.000 0.432 106 L N -0.701 120.567 121.223 0.074 0.000 2.083 106 L HA -0.198 4.142 4.340 -0.000 0.000 0.209 106 L C 2.821 179.707 176.870 0.028 0.000 1.083 106 L CA 1.445 56.320 54.840 0.057 0.000 0.752 106 L CB -0.545 41.501 42.059 -0.021 0.000 0.899 106 L HN 0.352 nan 8.230 nan 0.000 0.433 107 R N 0.521 121.026 120.500 0.007 0.000 2.073 107 R HA -0.167 4.173 4.340 -0.000 0.000 0.234 107 R C 2.350 178.659 176.300 0.015 0.000 1.134 107 R CA 1.380 57.478 56.100 -0.003 0.000 0.952 107 R CB -0.188 30.104 30.300 -0.013 0.000 0.850 107 R HN 0.312 nan 8.270 nan 0.000 0.433 108 L N 0.220 121.475 121.223 0.053 0.000 2.046 108 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 108 L C 2.619 179.598 176.870 0.181 0.000 1.077 108 L CA 1.282 56.201 54.840 0.132 0.000 0.747 108 L CB -0.521 41.637 42.059 0.164 0.000 0.896 108 L HN 0.355 nan 8.230 nan 0.000 0.432 109 A N -0.806 122.086 122.820 0.119 0.000 2.019 109 A HA -0.179 4.141 4.320 -0.000 0.000 0.219 109 A C 2.272 179.913 177.584 0.095 0.000 1.164 109 A CA 2.177 54.283 52.037 0.116 0.000 0.644 109 A CB -0.635 18.417 19.000 0.087 0.000 0.805 109 A HN 0.401 nan 8.150 nan 0.000 0.449 110 T N -0.743 113.840 114.554 0.049 0.000 2.809 110 T HA -0.055 4.295 4.350 -0.000 0.000 0.260 110 T C 1.904 176.580 174.700 -0.041 0.000 1.039 110 T CA 1.318 63.424 62.100 0.010 0.000 1.141 110 T CB -0.354 68.508 68.868 -0.010 0.000 0.869 110 T HN 0.141 nan 8.240 nan 0.000 0.437 111 V N 0.065 119.917 119.914 -0.103 0.000 2.287 111 V HA -0.173 3.947 4.120 -0.000 0.000 0.248 111 V C 1.801 177.663 176.094 -0.387 0.000 1.053 111 V CA 1.434 63.556 62.300 -0.297 0.000 1.027 111 V CB -0.667 30.890 31.823 -0.444 0.000 0.646 111 V HN 0.636 nan 8.190 nan 0.000 0.447 112 W N -0.406 120.866 121.300 -0.046 0.000 3.292 112 W HA 0.235 4.895 4.660 -0.000 0.000 0.263 112 W C 1.164 177.664 176.519 -0.031 0.000 1.318 112 W CA 0.224 57.542 57.345 -0.046 0.000 1.663 112 W CB -0.690 28.734 29.460 -0.060 0.000 1.114 112 W HN 0.374 nan 8.180 nan 0.000 0.706 113 N N 1.631 120.393 118.700 0.104 0.000 2.688 113 N HA -0.224 4.516 4.740 -0.000 0.000 0.258 113 N C -0.521 175.047 175.510 0.097 0.000 1.016 113 N CA 1.087 54.183 53.050 0.076 0.000 0.747 113 N CB -1.256 37.258 38.487 0.045 0.000 0.895 113 N HN 0.408 nan 8.380 nan 0.000 0.543 114 I N -2.940 117.692 120.570 0.103 0.000 2.750 114 I HA 0.742 4.912 4.170 -0.000 0.000 0.308 114 I C -2.061 174.106 176.117 0.083 0.000 1.016 114 I CA -2.609 58.742 61.300 0.086 0.000 1.098 114 I CB 1.684 39.727 38.000 0.073 0.000 1.279 114 I HN -0.142 nan 8.210 nan 0.000 0.454 115 P HA 0.169 nan 4.420 nan 0.000 0.264 115 P C -1.033 176.328 177.300 0.102 0.000 1.193 115 P CA 0.051 63.215 63.100 0.108 0.000 0.763 115 P CB 0.767 32.554 31.700 0.145 0.000 0.810 116 V N 2.940 122.911 119.914 0.096 0.000 2.577 116 V HA 0.684 4.804 4.120 -0.000 0.000 0.303 116 V C -0.174 175.978 176.094 0.097 0.000 1.042 116 V CA -0.789 61.570 62.300 0.098 0.000 0.872 116 V CB 1.886 33.769 31.823 0.101 0.000 0.998 116 V HN 0.594 nan 8.190 nan 0.000 0.423 117 A N 2.526 125.405 122.820 0.098 0.000 2.318 117 A HA 0.718 5.038 4.320 -0.000 0.000 0.317 117 A C 0.597 178.288 177.584 0.178 0.000 1.159 117 A CA 0.110 52.204 52.037 0.096 0.000 0.799 117 A CB 1.425 20.449 19.000 0.040 0.000 1.194 117 A HN 1.002 nan 8.150 nan 0.000 0.479 118 T N -1.321 113.323 114.554 0.151 0.000 3.044 118 T HA 0.234 4.584 4.350 -0.000 0.000 0.260 118 T C 0.254 174.906 174.700 -0.080 0.000 1.019 118 T CA 0.295 62.496 62.100 0.169 0.000 0.921 118 T CB -0.560 68.442 68.868 0.222 0.000 1.053 118 T HN 0.789 nan 8.240 nan 0.000 0.533 119 N N -0.719 117.877 118.700 -0.173 0.000 2.732 119 N HA 0.416 5.156 4.740 -0.000 0.000 0.259 119 N C 0.541 175.767 175.510 -0.475 0.000 1.402 119 N CA -0.952 51.770 53.050 -0.547 0.000 0.829 119 N CB 1.130 39.387 38.487 -0.384 0.000 1.495 119 N HN -0.185 nan 8.380 nan 0.000 0.511 120 V N -0.008 119.546 119.914 -0.600 0.000 2.332 120 V HA -0.199 3.921 4.120 -0.000 0.000 0.248 120 V C 2.405 178.508 176.094 0.015 0.000 1.055 120 V CA 2.648 64.809 62.300 -0.232 0.000 1.038 120 V CB -1.390 30.364 31.823 -0.115 0.000 0.651 120 V HN 0.868 nan 8.190 nan 0.000 0.450 121 A N -0.202 122.609 122.820 -0.015 0.000 1.902 121 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 121 A C 2.402 180.054 177.584 0.112 0.000 1.181 121 A CA 2.564 54.652 52.037 0.085 0.000 0.623 121 A CB -0.960 18.026 19.000 -0.023 0.000 0.818 121 A HN 0.515 nan 8.150 nan 0.000 0.443 122 T N 0.192 114.741 114.554 -0.008 0.000 2.777 122 T HA 0.052 4.402 4.350 -0.000 0.000 0.266 122 T C 2.223 176.991 174.700 0.114 0.000 1.040 122 T CA 1.392 63.499 62.100 0.012 0.000 1.141 122 T CB -0.415 68.441 68.868 -0.020 0.000 0.868 122 T HN 0.586 nan 8.240 nan 0.000 0.444 123 A N 2.000 124.861 122.820 0.069 0.000 1.902 123 A HA -0.153 4.166 4.320 -0.000 0.000 0.217 123 A C 2.126 179.893 177.584 0.306 0.000 1.181 123 A CA 1.667 53.719 52.037 0.025 0.000 0.623 123 A CB -0.601 18.101 19.000 -0.497 0.000 0.818 123 A HN 0.319 nan 8.150 nan 0.000 0.443 124 D N -1.069 119.583 120.400 0.419 0.000 2.117 124 D HA -0.082 4.558 4.640 -0.000 0.000 0.198 124 D C 1.570 177.999 176.300 0.215 0.000 0.982 124 D CA 0.945 55.173 54.000 0.380 0.000 0.828 124 D CB -0.383 40.660 40.800 0.405 0.000 0.967 124 D HN 0.419 nan 8.370 nan 0.000 0.464 125 F N 0.926 120.917 119.950 0.069 0.000 2.134 125 F HA -0.062 4.465 4.527 -0.000 0.000 0.299 125 F C 2.375 178.187 175.800 0.021 0.000 1.097 125 F CA 0.626 58.649 58.000 0.038 0.000 1.264 125 F CB -0.338 38.686 39.000 0.040 0.000 1.001 125 F HN -0.058 nan 8.300 nan 0.000 0.479 126 I N -0.590 120.107 120.570 0.212 0.000 2.163 126 I HA -0.292 3.878 4.170 -0.000 0.000 0.240 126 I C 2.477 178.554 176.117 -0.067 0.000 1.081 126 I CA 1.317 62.695 61.300 0.131 0.000 1.353 126 I CB -0.403 37.684 38.000 0.145 0.000 1.054 126 I HN 0.038 nan 8.210 nan 0.000 0.407 127 I N 0.321 120.729 120.570 -0.269 0.000 2.614 127 I HA -0.272 3.897 4.170 -0.000 0.000 0.258 127 I C 1.904 177.749 176.117 -0.453 0.000 1.189 127 I CA 1.369 62.217 61.300 -0.752 0.000 1.462 127 I CB 0.013 37.606 38.000 -0.678 0.000 1.092 127 I HN 0.358 nan 8.210 nan 0.000 0.442 128 Q N -0.564 119.105 119.800 -0.218 0.000 2.360 128 Q HA 0.102 4.442 4.340 -0.000 0.000 0.202 128 Q C 0.699 176.648 176.000 -0.084 0.000 0.915 128 Q CA -0.195 55.522 55.803 -0.144 0.000 0.943 128 Q CB 0.547 29.196 28.738 -0.149 0.000 1.064 128 Q HN 0.209 nan 8.270 nan 0.000 0.511 129 S N 1.048 116.732 115.700 -0.026 0.000 2.549 129 S HA 0.087 4.557 4.470 -0.000 0.000 0.279 129 S C -1.679 172.949 174.600 0.047 0.000 1.321 129 S CA -1.461 56.759 58.200 0.032 0.000 1.054 129 S CB 0.774 64.049 63.200 0.124 0.000 0.899 129 S HN 0.014 nan 8.310 nan 0.000 0.497 130 P HA -0.124 nan 4.420 nan 0.000 0.215 130 P C 0.591 177.843 177.300 -0.081 0.000 1.157 130 P CA 1.271 64.292 63.100 -0.132 0.000 0.874 130 P CB 0.022 31.533 31.700 -0.316 0.000 0.790 131 H N -2.700 116.439 119.070 0.116 0.000 2.556 131 H HA 0.088 4.644 4.556 -0.000 0.000 0.273 131 H C 1.400 176.796 175.328 0.113 0.000 1.030 131 H CA 0.052 56.158 56.048 0.097 0.000 1.156 131 H CB -0.931 28.873 29.762 0.071 0.000 1.326 131 H HN 0.203 nan 8.280 nan 0.000 0.609 132 F N 1.702 121.718 119.950 0.111 0.000 2.365 132 F HA -0.076 4.451 4.527 -0.000 0.000 0.300 132 F C 1.233 177.109 175.800 0.126 0.000 1.090 132 F CA 0.858 58.908 58.000 0.083 0.000 1.408 132 F CB 0.309 39.328 39.000 0.031 0.000 1.060 132 F HN 0.034 nan 8.300 nan 0.000 0.534 133 N N 0.030 118.837 118.700 0.178 0.000 2.203 133 N HA 0.046 4.786 4.740 -0.000 0.000 0.207 133 N C -0.687 174.877 175.510 0.090 0.000 1.130 133 N CA 0.169 53.310 53.050 0.153 0.000 0.861 133 N CB 0.226 38.833 38.487 0.200 0.000 1.005 133 N HN 0.257 nan 8.380 nan 0.000 0.507 134 D N 0.384 120.843 120.400 0.099 0.000 2.392 134 D HA 0.389 5.028 4.640 -0.000 0.000 0.246 134 D C -0.109 176.209 176.300 0.031 0.000 1.013 134 D CA -0.553 53.499 54.000 0.087 0.000 0.993 134 D CB 1.615 42.516 40.800 0.169 0.000 1.219 134 D HN -0.048 nan 8.370 nan 0.000 0.538 135 A N 0.443 123.270 122.820 0.012 0.000 2.409 135 A HA 0.452 4.772 4.320 -0.000 0.000 0.267 135 A C -0.275 177.290 177.584 -0.031 0.000 1.127 135 A CA -0.294 51.739 52.037 -0.008 0.000 0.795 135 A CB 0.409 19.406 19.000 -0.006 0.000 1.061 135 A HN 0.277 nan 8.150 nan 0.000 0.502 136 V N 3.232 123.128 119.914 -0.031 0.000 2.709 136 V HA 0.484 4.604 4.120 -0.000 0.000 0.308 136 V C -1.399 174.680 176.094 -0.026 0.000 1.062 136 V CA -0.875 61.395 62.300 -0.051 0.000 0.901 136 V CB 2.043 33.842 31.823 -0.040 0.000 1.003 136 V HN 0.898 nan 8.190 nan 0.000 0.425 137 D N 6.047 126.428 120.400 -0.032 0.000 2.308 137 D HA 0.552 5.192 4.640 -0.000 0.000 0.251 137 D C 0.003 176.305 176.300 0.003 0.000 1.127 137 D CA 0.471 54.465 54.000 -0.010 0.000 0.876 137 D CB 1.268 42.061 40.800 -0.012 0.000 1.176 137 D HN 0.777 nan 8.370 nan 0.000 0.446 138 I N -1.712 118.870 120.570 0.019 0.000 2.785 138 I HA 0.478 4.648 4.170 -0.000 0.000 0.302 138 I C -0.990 175.149 176.117 0.038 0.000 1.069 138 I CA -1.194 60.125 61.300 0.032 0.000 1.045 138 I CB 1.636 39.663 38.000 0.045 0.000 1.236 138 I HN 0.009 nan 8.210 nan 0.000 0.429 139 L N 5.650 126.892 121.223 0.033 0.000 2.305 139 L HA 0.583 4.923 4.340 -0.000 0.000 0.281 139 L C -0.152 176.740 176.870 0.037 0.000 1.085 139 L CA -0.565 54.293 54.840 0.030 0.000 0.813 139 L CB 1.220 43.288 42.059 0.014 0.000 1.157 139 L HN 0.622 nan 8.230 nan 0.000 0.436 140 I N 1.222 121.823 120.570 0.051 0.000 2.934 140 I HA 0.624 4.794 4.170 -0.000 0.000 0.306 140 I C -2.646 173.470 176.117 -0.002 0.000 1.110 140 I CA -2.697 58.637 61.300 0.056 0.000 1.019 140 I CB 2.393 40.528 38.000 0.224 0.000 1.227 140 I HN 0.274 nan 8.210 nan 0.000 0.434 141 P HA -0.043 nan 4.420 nan 0.000 0.265 141 P C -0.854 176.451 177.300 0.008 0.000 1.193 141 P CA 0.249 63.257 63.100 -0.154 0.000 0.765 141 P CB 0.593 32.052 31.700 -0.401 0.000 0.823 142 D N 2.556 122.981 120.400 0.042 0.000 2.383 142 D HA -0.043 4.597 4.640 -0.000 0.000 0.245 142 D C 0.943 177.338 176.300 0.158 0.000 1.263 142 D CA -0.217 53.848 54.000 0.107 0.000 0.936 142 D CB -0.170 40.672 40.800 0.069 0.000 1.053 142 D HN 0.310 nan 8.370 nan 0.000 0.507 143 Y N 3.610 123.988 120.300 0.131 0.000 2.165 143 Y HA -0.261 4.289 4.550 -0.000 0.000 0.286 143 Y C 2.282 178.305 175.900 0.206 0.000 1.155 143 Y CA 2.159 60.375 58.100 0.192 0.000 1.164 143 Y CB -0.019 38.596 38.460 0.259 0.000 0.978 143 Y HN 0.490 nan 8.280 nan 0.000 0.513 144 Q N 0.107 119.968 119.800 0.101 0.000 2.014 144 Q HA -0.288 4.052 4.340 -0.000 0.000 0.207 144 Q C 2.401 178.362 176.000 -0.064 0.000 0.993 144 Q CA 2.445 58.248 55.803 0.000 0.000 0.850 144 Q CB -0.237 28.541 28.738 0.068 0.000 0.916 144 Q HN 0.463 nan 8.270 nan 0.000 0.417 145 R N -0.841 119.655 120.500 -0.007 0.000 2.081 145 R HA -0.196 4.144 4.340 -0.000 0.000 0.235 145 R C 2.336 178.611 176.300 -0.042 0.000 1.131 145 R CA 1.573 57.662 56.100 -0.018 0.000 0.960 145 R CB -0.600 29.708 30.300 0.014 0.000 0.856 145 R HN 0.422 nan 8.270 nan 0.000 0.436 146 Y N 1.456 121.662 120.300 -0.157 0.000 2.053 146 Y HA -0.300 4.250 4.550 -0.000 0.000 0.277 146 Y C 2.043 177.804 175.900 -0.232 0.000 1.159 146 Y CA 1.811 59.803 58.100 -0.180 0.000 1.125 146 Y CB -0.554 37.793 38.460 -0.189 0.000 0.969 146 Y HN 0.025 nan 8.280 nan 0.000 0.492 147 L N 0.708 121.666 121.223 -0.441 0.000 2.131 147 L HA -0.056 4.284 4.340 -0.000 0.000 0.210 147 L C 2.445 179.131 176.870 -0.306 0.000 1.092 147 L CA 1.944 56.496 54.840 -0.479 0.000 0.759 147 L CB -1.335 40.434 42.059 -0.483 0.000 0.903 147 L HN 0.350 nan 8.230 nan 0.000 0.435 148 A N -0.621 122.068 122.820 -0.217 0.000 1.883 148 A HA -0.246 4.074 4.320 -0.000 0.000 0.217 148 A C 2.010 179.506 177.584 -0.147 0.000 1.186 148 A CA 2.024 53.977 52.037 -0.140 0.000 0.624 148 A CB -0.890 18.056 19.000 -0.091 0.000 0.822 148 A HN 0.508 nan 8.150 nan 0.000 0.444 149 D N -0.543 119.753 120.400 -0.174 0.000 2.144 149 D HA -0.124 4.516 4.640 -0.000 0.000 0.199 149 D C 2.111 178.301 176.300 -0.183 0.000 0.984 149 D CA 0.852 54.758 54.000 -0.157 0.000 0.834 149 D CB -0.349 40.360 40.800 -0.152 0.000 0.955 149 D HN 0.280 nan 8.370 nan 0.000 0.465 150 R N 0.190 120.524 120.500 -0.277 0.000 2.127 150 R HA -0.048 4.292 4.340 -0.000 0.000 0.238 150 R C 1.932 178.140 176.300 -0.153 0.000 1.134 150 R CA 0.588 56.537 56.100 -0.253 0.000 0.975 150 R CB -0.424 29.665 30.300 -0.352 0.000 0.865 150 R HN 0.333 nan 8.270 nan 0.000 0.447 151 L N 0.353 121.495 121.223 -0.135 0.000 2.667 151 L HA 0.159 4.499 4.340 -0.000 0.000 0.232 151 L C 1.284 178.112 176.870 -0.070 0.000 1.138 151 L CA -0.179 54.608 54.840 -0.088 0.000 0.921 151 L CB -0.381 41.633 42.059 -0.077 0.000 1.180 151 L HN -0.000 nan 8.230 nan 0.000 0.487 152 K N 0.000 120.354 120.400 -0.076 0.000 2.780 152 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 152 K CA 0.000 56.252 56.287 -0.058 0.000 0.838 152 K CB 0.000 32.464 32.500 -0.060 0.000 1.064 152 K HN 0.000 nan 8.250 nan 0.000 0.543