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 1veq_1_B DATA FIRST_RESID 3 DATA SEQUENCE SFTIPGLSDK KASDVADLLQ KQLSTYNDLH LTLKHVHWNV VGPNFIGVHE DATA SEQUENCE MIDPQVELVR GYADEVAERI ATLGKSPKGT PGAIIKDRTW DDYSVERDTV DATA SEQUENCE QAHLAALDLV YNGVIEDTRK SIEKLEDLDL VSQDLLIAHA GELEKFQWFV DATA SEQUENCE RAHLESAG 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.569 174.600 -0.051 0.000 1.055 3 S CA 0.000 58.141 58.200 -0.098 0.000 1.107 3 S CB 0.000 63.183 63.200 -0.029 0.000 0.593 4 F N 0.027 119.978 119.950 0.001 0.000 2.362 4 F HA 0.977 5.504 4.527 0.000 0.000 0.340 4 F C 0.276 176.077 175.800 0.001 0.000 1.088 4 F CA -0.506 57.495 58.000 0.001 0.000 1.096 4 F CB 0.551 39.552 39.000 0.002 0.000 1.486 4 F HN 0.189 nan 8.300 nan 0.000 0.500 5 T N -0.159 114.648 114.554 0.422 0.000 2.886 5 T HA 0.360 4.710 4.350 -0.000 0.000 0.341 5 T C -1.458 173.368 174.700 0.209 0.000 1.839 5 T CA -0.817 61.430 62.100 0.246 0.000 1.052 5 T CB 0.476 69.386 68.868 0.071 0.000 1.715 5 T HN 0.653 nan 8.240 nan 0.000 0.504 6 I N 3.947 124.607 120.570 0.150 0.000 2.821 6 I HA 0.180 4.350 4.170 -0.000 0.000 0.294 6 I C -1.917 174.238 176.117 0.063 0.000 1.210 6 I CA -1.064 60.291 61.300 0.092 0.000 1.430 6 I CB 0.218 38.258 38.000 0.066 0.000 1.356 6 I HN 0.401 nan 8.210 nan 0.000 0.563 7 P HA 0.202 nan 4.420 nan 0.000 0.263 7 P C 0.660 177.974 177.300 0.024 0.000 1.345 7 P CA 0.465 63.585 63.100 0.033 0.000 1.119 7 P CB 0.194 31.908 31.700 0.022 0.000 1.363 8 G N 1.972 110.787 108.800 0.024 0.000 2.870 8 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.216 8 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.216 8 G C -0.443 174.467 174.900 0.015 0.000 0.973 8 G CA -0.526 44.584 45.100 0.017 0.000 0.807 8 G HN 0.390 nan 8.290 nan 0.000 0.573 9 L N 2.645 123.880 121.223 0.019 0.000 2.362 9 L HA 0.575 4.915 4.340 -0.000 0.000 0.275 9 L C 0.721 177.598 176.870 0.012 0.000 0.998 9 L CA -0.890 53.959 54.840 0.015 0.000 0.820 9 L CB 2.088 44.158 42.059 0.017 0.000 1.270 9 L HN 0.314 nan 8.230 nan 0.000 0.415 10 S N -0.203 115.500 115.700 0.005 0.000 2.533 10 S HA 0.032 4.502 4.470 -0.000 0.000 0.282 10 S C 0.476 175.075 174.600 -0.003 0.000 1.304 10 S CA -0.677 57.524 58.200 0.001 0.000 1.063 10 S CB 0.939 64.138 63.200 -0.002 0.000 0.881 10 S HN 0.608 nan 8.310 nan 0.000 0.493 11 D N 1.155 121.552 120.400 -0.005 0.000 2.362 11 D HA -0.126 4.514 4.640 -0.000 0.000 0.215 11 D C 1.667 177.955 176.300 -0.021 0.000 0.978 11 D CA 1.106 55.097 54.000 -0.015 0.000 0.921 11 D CB 0.115 40.905 40.800 -0.018 0.000 0.895 11 D HN 0.533 nan 8.370 nan 0.000 0.494 12 K N 0.939 121.330 120.400 -0.016 0.000 2.121 12 K HA 0.016 4.336 4.320 -0.000 0.000 0.203 12 K C 1.663 178.253 176.600 -0.017 0.000 1.041 12 K CA 0.673 56.950 56.287 -0.018 0.000 0.969 12 K CB 0.097 32.588 32.500 -0.015 0.000 0.799 12 K HN -0.026 nan 8.250 nan 0.000 0.456 13 K N 0.720 121.113 120.400 -0.013 0.000 2.032 13 K HA -0.112 4.208 4.320 -0.000 0.000 0.209 13 K C 2.216 178.808 176.600 -0.013 0.000 1.048 13 K CA 1.460 57.740 56.287 -0.012 0.000 0.927 13 K CB -0.207 32.288 32.500 -0.007 0.000 0.712 13 K HN 0.207 nan 8.250 nan 0.000 0.441 14 A N 0.899 123.712 122.820 -0.011 0.000 1.873 14 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 14 A C 2.233 179.804 177.584 -0.022 0.000 1.193 14 A CA 2.297 54.327 52.037 -0.012 0.000 0.629 14 A CB -0.914 18.080 19.000 -0.010 0.000 0.826 14 A HN 0.299 nan 8.150 nan 0.000 0.447 15 S N -0.809 114.873 115.700 -0.029 0.000 2.419 15 S HA -0.161 4.309 4.470 -0.000 0.000 0.233 15 S C 1.592 176.173 174.600 -0.031 0.000 1.016 15 S CA 1.573 59.752 58.200 -0.035 0.000 0.974 15 S CB -0.516 62.661 63.200 -0.039 0.000 0.786 15 S HN 0.542 nan 8.310 nan 0.000 0.492 16 D N 0.377 120.761 120.400 -0.027 0.000 2.183 16 D HA 0.001 4.641 4.640 -0.000 0.000 0.203 16 D C 1.933 178.217 176.300 -0.028 0.000 0.969 16 D CA 0.657 54.640 54.000 -0.027 0.000 0.842 16 D CB -0.170 40.615 40.800 -0.023 0.000 0.957 16 D HN 0.273 nan 8.370 nan 0.000 0.484 17 V N 1.007 120.906 119.914 -0.024 0.000 2.323 17 V HA -0.177 3.943 4.120 -0.000 0.000 0.244 17 V C 2.482 178.560 176.094 -0.027 0.000 1.041 17 V CA 1.560 63.845 62.300 -0.024 0.000 1.025 17 V CB -0.767 31.046 31.823 -0.017 0.000 0.656 17 V HN 0.161 nan 8.190 nan 0.000 0.451 18 A N 0.017 122.822 122.820 -0.025 0.000 1.869 18 A HA -0.345 3.975 4.320 -0.000 0.000 0.218 18 A C 2.081 179.645 177.584 -0.033 0.000 1.203 18 A CA 2.326 54.347 52.037 -0.025 0.000 0.638 18 A CB -0.957 18.024 19.000 -0.030 0.000 0.831 18 A HN 0.533 nan 8.150 nan 0.000 0.450 19 D N -0.438 119.940 120.400 -0.037 0.000 2.172 19 D HA -0.167 4.473 4.640 -0.000 0.000 0.196 19 D C 1.923 178.193 176.300 -0.050 0.000 0.999 19 D CA 1.326 55.301 54.000 -0.043 0.000 0.856 19 D CB -0.200 40.575 40.800 -0.041 0.000 0.934 19 D HN 0.465 nan 8.370 nan 0.000 0.453 20 L N 0.249 121.443 121.223 -0.048 0.000 2.027 20 L HA -0.144 4.196 4.340 -0.000 0.000 0.206 20 L C 2.601 179.429 176.870 -0.070 0.000 1.074 20 L CA 0.629 55.435 54.840 -0.057 0.000 0.745 20 L CB -0.185 41.844 42.059 -0.049 0.000 0.898 20 L HN 0.052 nan 8.230 nan 0.000 0.433 21 L N -1.117 120.071 121.223 -0.058 0.000 2.027 21 L HA -0.219 4.121 4.340 -0.000 0.000 0.206 21 L C 2.580 179.409 176.870 -0.067 0.000 1.074 21 L CA 0.869 55.672 54.840 -0.062 0.000 0.745 21 L CB -0.694 41.350 42.059 -0.026 0.000 0.898 21 L HN 0.275 nan 8.230 nan 0.000 0.433 22 Q N 1.123 120.894 119.800 -0.049 0.000 2.217 22 Q HA -0.282 4.058 4.340 -0.000 0.000 0.209 22 Q C 2.031 177.989 176.000 -0.070 0.000 0.988 22 Q CA 1.981 57.757 55.803 -0.045 0.000 0.878 22 Q CB -0.216 28.498 28.738 -0.040 0.000 0.909 22 Q HN 0.369 nan 8.270 nan 0.000 0.424 23 K N -0.941 119.404 120.400 -0.092 0.000 2.007 23 K HA -0.190 4.130 4.320 -0.000 0.000 0.206 23 K C 2.148 178.657 176.600 -0.152 0.000 1.047 23 K CA 1.258 57.474 56.287 -0.118 0.000 0.937 23 K CB -0.131 32.299 32.500 -0.117 0.000 0.718 23 K HN 0.159 nan 8.250 nan 0.000 0.438 24 Q N 1.328 121.011 119.800 -0.196 0.000 2.077 24 Q HA -0.198 4.142 4.340 -0.000 0.000 0.206 24 Q C 2.052 177.762 176.000 -0.484 0.000 0.989 24 Q CA 1.926 57.502 55.803 -0.379 0.000 0.853 24 Q CB -0.415 28.094 28.738 -0.383 0.000 0.907 24 Q HN 0.446 nan 8.270 nan 0.000 0.418 25 L N -0.531 120.549 121.223 -0.238 0.000 1.990 25 L HA -0.262 4.078 4.340 -0.000 0.000 0.213 25 L C 2.124 178.992 176.870 -0.003 0.000 1.072 25 L CA 2.121 56.921 54.840 -0.066 0.000 0.755 25 L CB -0.522 41.550 42.059 0.022 0.000 0.889 25 L HN 0.191 nan 8.230 nan 0.000 0.432 26 S N -0.878 114.808 115.700 -0.024 0.000 2.399 26 S HA -0.191 4.279 4.470 -0.000 0.000 0.231 26 S C 1.762 176.407 174.600 0.074 0.000 1.022 26 S CA 1.668 59.878 58.200 0.016 0.000 0.983 26 S CB -0.494 62.688 63.200 -0.029 0.000 0.803 26 S HN 0.601 nan 8.310 nan 0.000 0.480 27 T N 1.204 115.779 114.554 0.036 0.000 2.684 27 T HA -0.108 4.242 4.350 -0.000 0.000 0.267 27 T C 1.448 176.282 174.700 0.223 0.000 1.036 27 T CA 1.361 63.584 62.100 0.205 0.000 1.148 27 T CB -0.517 68.409 68.868 0.098 0.000 0.863 27 T HN 0.539 nan 8.240 nan 0.000 0.436 28 Y N 1.679 122.051 120.300 0.120 0.000 2.145 28 Y HA -0.160 4.390 4.550 -0.000 0.000 0.286 28 Y C 2.869 178.819 175.900 0.082 0.000 1.145 28 Y CA 0.367 58.531 58.100 0.106 0.000 1.148 28 Y CB -0.268 38.287 38.460 0.159 0.000 0.981 28 Y HN 0.158 nan 8.280 nan 0.000 0.507 29 N N 0.566 119.410 118.700 0.240 0.000 2.094 29 N HA -0.222 4.518 4.740 -0.000 0.000 0.191 29 N C 1.337 176.703 175.510 -0.240 0.000 1.023 29 N CA 1.890 54.927 53.050 -0.022 0.000 0.857 29 N CB -0.633 37.888 38.487 0.056 0.000 1.013 29 N HN 0.464 nan 8.380 nan 0.000 0.426 30 D N 0.306 120.698 120.400 -0.014 0.000 2.077 30 D HA -0.108 4.532 4.640 -0.000 0.000 0.196 30 D C 2.070 178.303 176.300 -0.111 0.000 0.986 30 D CA 0.492 54.490 54.000 -0.003 0.000 0.829 30 D CB -0.188 40.745 40.800 0.223 0.000 0.983 30 D HN 0.027 nan 8.370 nan 0.000 0.453 31 L N 0.771 121.954 121.223 -0.067 0.000 1.965 31 L HA -0.279 4.061 4.340 -0.000 0.000 0.226 31 L C 2.397 179.203 176.870 -0.106 0.000 1.083 31 L CA 2.900 57.672 54.840 -0.114 0.000 0.790 31 L CB -1.569 40.448 42.059 -0.070 0.000 0.898 31 L HN 0.455 nan 8.230 nan 0.000 0.439 32 H N -1.470 117.562 119.070 -0.064 0.000 2.422 32 H HA -0.160 4.396 4.556 0.000 0.000 0.298 32 H C 1.979 177.242 175.328 -0.108 0.000 1.098 32 H CA 2.105 58.087 56.048 -0.109 0.000 1.315 32 H CB -0.829 28.875 29.762 -0.098 0.000 1.382 32 H HN 0.467 nan 8.280 nan 0.000 0.523 33 L N -0.075 120.888 121.223 -0.433 0.000 2.109 33 L HA -0.103 4.237 4.340 -0.000 0.000 0.207 33 L C 2.193 178.999 176.870 -0.106 0.000 1.086 33 L CA 1.568 56.282 54.840 -0.210 0.000 0.760 33 L CB -0.307 41.612 42.059 -0.234 0.000 0.910 33 L HN 0.430 nan 8.230 nan 0.000 0.437 34 T N -0.101 114.366 114.554 -0.145 0.000 2.812 34 T HA -0.119 4.231 4.350 -0.000 0.000 0.264 34 T C 1.949 176.524 174.700 -0.208 0.000 1.042 34 T CA 0.643 62.645 62.100 -0.163 0.000 1.140 34 T CB -0.025 68.708 68.868 -0.226 0.000 0.870 34 T HN 0.043 nan 8.240 nan 0.000 0.445 35 L N 1.105 122.211 121.223 -0.195 0.000 1.990 35 L HA -0.093 4.247 4.340 -0.000 0.000 0.213 35 L C 2.480 179.178 176.870 -0.286 0.000 1.072 35 L CA 1.892 56.607 54.840 -0.210 0.000 0.755 35 L CB -1.049 40.899 42.059 -0.186 0.000 0.889 35 L HN 0.178 nan 8.230 nan 0.000 0.432 36 K N -1.092 119.093 120.400 -0.357 0.000 2.147 36 K HA -0.220 4.100 4.320 -0.000 0.000 0.205 36 K C 2.143 178.198 176.600 -0.908 0.000 1.049 36 K CA 1.079 56.938 56.287 -0.715 0.000 0.936 36 K CB -0.252 31.802 32.500 -0.744 0.000 0.722 36 K HN 0.325 nan 8.250 nan 0.000 0.446 37 H N -0.401 118.398 119.070 -0.452 0.000 2.319 37 H HA -0.111 4.445 4.556 -0.000 0.000 0.299 37 H C 1.797 177.103 175.328 -0.037 0.000 1.092 37 H CA 2.171 58.201 56.048 -0.030 0.000 1.302 37 H CB -0.307 29.496 29.762 0.067 0.000 1.373 37 H HN 0.057 nan 8.280 nan 0.000 0.497 38 V N -0.416 119.363 119.914 -0.225 0.000 2.548 38 V HA -0.161 3.959 4.120 -0.000 0.000 0.249 38 V C 2.313 178.267 176.094 -0.233 0.000 1.055 38 V CA 2.384 64.447 62.300 -0.395 0.000 1.065 38 V CB -0.880 30.676 31.823 -0.444 0.000 0.681 38 V HN 0.632 nan 8.190 nan 0.000 0.462 39 H N -0.756 118.108 119.070 -0.343 0.000 2.466 39 H HA -0.192 4.364 4.556 0.000 0.000 0.297 39 H C 1.788 177.133 175.328 0.028 0.000 1.113 39 H CA 2.726 58.613 56.048 -0.267 0.000 1.273 39 H CB -0.201 29.228 29.762 -0.554 0.000 1.371 39 H HN 0.647 nan 8.280 nan 0.000 0.528 40 W N -0.023 121.268 121.300 -0.016 0.000 2.574 40 W HA 0.150 4.810 4.660 0.000 0.000 0.282 40 W C 1.050 177.508 176.519 -0.101 0.000 1.197 40 W CA 0.130 57.433 57.345 -0.069 0.000 1.376 40 W CB -0.483 28.946 29.460 -0.052 0.000 1.091 40 W HN 0.243 nan 8.180 nan 0.000 0.569 41 N N 0.813 119.555 118.700 0.071 0.000 2.313 41 N HA 0.062 4.802 4.740 -0.000 0.000 0.207 41 N C 0.003 175.573 175.510 0.101 0.000 1.141 41 N CA 0.268 53.343 53.050 0.041 0.000 0.830 41 N CB 0.817 39.316 38.487 0.019 0.000 1.008 41 N HN -0.189 nan 8.380 nan 0.000 0.481 42 V N 1.412 121.368 119.914 0.071 0.000 2.607 42 V HA 0.399 4.519 4.120 -0.000 0.000 0.289 42 V C 0.431 176.595 176.094 0.116 0.000 1.053 42 V CA -0.633 61.787 62.300 0.200 0.000 0.996 42 V CB 1.596 33.564 31.823 0.243 0.000 0.995 42 V HN 0.092 nan 8.190 nan 0.000 0.476 43 V N 1.172 121.151 119.914 0.108 0.000 3.048 43 V HA 1.118 5.238 4.120 -0.000 0.000 0.303 43 V C -0.276 175.847 176.094 0.048 0.000 1.214 43 V CA 0.215 62.478 62.300 -0.063 0.000 0.984 43 V CB 1.393 33.145 31.823 -0.118 0.000 1.054 43 V HN 1.430 nan 8.190 nan 0.000 0.430 44 G N 2.877 111.700 108.800 0.039 0.000 2.333 44 G HA2 0.514 4.474 3.960 -0.000 0.000 0.288 44 G HA3 0.514 4.474 3.960 -0.000 0.000 0.288 44 G C -2.922 172.032 174.900 0.090 0.000 1.286 44 G CA 0.277 45.420 45.100 0.072 0.000 0.865 44 G HN 0.585 nan 8.290 nan 0.000 0.506 45 P HA 0.117 nan 4.420 nan 0.000 0.219 45 P C 0.792 178.151 177.300 0.098 0.000 1.154 45 P CA 0.966 64.110 63.100 0.072 0.000 0.826 45 P CB 0.111 31.838 31.700 0.046 0.000 0.795 46 N N -0.202 118.561 118.700 0.105 0.000 2.558 46 N HA 0.006 4.746 4.740 -0.000 0.000 0.281 46 N C 0.786 176.370 175.510 0.123 0.000 1.219 46 N CA -0.437 52.668 53.050 0.092 0.000 0.942 46 N CB -0.716 37.814 38.487 0.072 0.000 1.241 46 N HN 0.031 nan 8.380 nan 0.000 0.511 47 F N 2.024 121.984 119.950 0.017 0.000 2.000 47 F HA -0.185 4.342 4.527 0.000 0.000 0.296 47 F C 1.880 177.700 175.800 0.033 0.000 1.159 47 F CA 1.244 59.251 58.000 0.012 0.000 1.183 47 F CB -0.347 38.639 39.000 -0.023 0.000 0.959 47 F HN -0.023 nan 8.300 nan 0.000 0.490 48 I N 1.397 121.605 120.570 -0.603 0.000 2.113 48 I HA -0.354 3.816 4.170 -0.000 0.000 0.242 48 I C 2.802 178.731 176.117 -0.313 0.000 1.057 48 I CA 1.889 62.827 61.300 -0.603 0.000 1.314 48 I CB -2.164 35.692 38.000 -0.241 0.000 1.022 48 I HN 0.455 nan 8.210 nan 0.000 0.408 49 G N 0.587 109.291 108.800 -0.161 0.000 2.766 49 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.222 49 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.222 49 G C 1.778 176.600 174.900 -0.130 0.000 1.225 49 G CA 1.903 46.944 45.100 -0.098 0.000 0.784 49 G HN 0.320 nan 8.290 nan 0.000 0.631 50 V N 0.616 120.455 119.914 -0.124 0.000 2.237 50 V HA -0.193 3.927 4.120 -0.000 0.000 0.245 50 V C 2.375 178.394 176.094 -0.125 0.000 1.046 50 V CA 2.522 64.727 62.300 -0.158 0.000 1.007 50 V CB -0.942 30.810 31.823 -0.118 0.000 0.638 50 V HN 0.660 nan 8.190 nan 0.000 0.445 51 H N 0.611 119.518 119.070 -0.271 0.000 2.297 51 H HA -0.287 4.269 4.556 -0.000 0.000 0.289 51 H C 2.263 177.561 175.328 -0.051 0.000 1.105 51 H CA 2.717 58.620 56.048 -0.241 0.000 1.219 51 H CB -0.119 29.202 29.762 -0.736 0.000 1.351 51 H HN 0.526 nan 8.280 nan 0.000 0.481 52 E N -0.801 119.270 120.200 -0.215 0.000 2.158 52 E HA -0.105 4.245 4.350 -0.000 0.000 0.191 52 E C 2.309 178.793 176.600 -0.193 0.000 0.982 52 E CA 0.652 56.927 56.400 -0.208 0.000 0.823 52 E CB -0.082 29.540 29.700 -0.129 0.000 0.766 52 E HN 0.591 nan 8.360 nan 0.000 0.468 53 M N 0.463 119.954 119.600 -0.182 0.000 2.358 53 M HA -0.150 4.330 4.480 -0.000 0.000 0.264 53 M C 1.532 177.775 176.300 -0.095 0.000 1.064 53 M CA 1.351 56.538 55.300 -0.190 0.000 1.093 53 M CB 0.059 32.502 32.600 -0.262 0.000 1.401 53 M HN 0.110 nan 8.290 nan 0.000 0.440 54 I N -0.380 120.125 120.570 -0.108 0.000 2.333 54 I HA -0.229 3.941 4.170 -0.000 0.000 0.246 54 I C 1.917 177.872 176.117 -0.269 0.000 1.106 54 I CA 0.657 61.891 61.300 -0.109 0.000 1.411 54 I CB -0.798 37.125 38.000 -0.129 0.000 1.082 54 I HN 0.219 nan 8.210 nan 0.000 0.420 55 D N 1.441 121.604 120.400 -0.395 0.000 2.192 55 D HA -0.195 4.445 4.640 -0.000 0.000 0.189 55 D C -0.362 175.761 176.300 -0.296 0.000 1.007 55 D CA 2.006 55.743 54.000 -0.438 0.000 0.859 55 D CB -1.540 39.013 40.800 -0.411 0.000 0.936 55 D HN 0.217 nan 8.370 nan 0.000 0.447 56 P HA -0.146 nan 4.420 nan 0.000 0.215 56 P C 1.409 178.592 177.300 -0.194 0.000 1.157 56 P CA 1.733 64.733 63.100 -0.167 0.000 0.874 56 P CB -0.045 31.596 31.700 -0.098 0.000 0.790 57 Q N -0.326 119.345 119.800 -0.215 0.000 2.226 57 Q HA -0.113 4.227 4.340 -0.000 0.000 0.204 57 Q C 1.733 177.521 176.000 -0.353 0.000 0.975 57 Q CA 1.472 57.061 55.803 -0.356 0.000 0.866 57 Q CB -1.076 27.139 28.738 -0.871 0.000 0.915 57 Q HN 0.033 nan 8.270 nan 0.000 0.440 58 V N 0.285 120.004 119.914 -0.324 0.000 2.273 58 V HA -0.134 3.986 4.120 -0.000 0.000 0.242 58 V C 2.068 177.981 176.094 -0.303 0.000 1.035 58 V CA 1.772 63.896 62.300 -0.292 0.000 1.013 58 V CB -0.530 31.102 31.823 -0.319 0.000 0.652 58 V HN 0.336 nan 8.190 nan 0.000 0.452 59 E N -0.147 119.878 120.200 -0.290 0.000 2.396 59 E HA -0.211 4.139 4.350 -0.000 0.000 0.200 59 E C 1.879 178.284 176.600 -0.325 0.000 1.023 59 E CA 0.988 57.221 56.400 -0.278 0.000 0.857 59 E CB -0.037 29.529 29.700 -0.224 0.000 0.775 59 E HN 0.386 nan 8.360 nan 0.000 0.525 60 L N -0.549 120.457 121.223 -0.361 0.000 2.221 60 L HA -0.031 4.309 4.340 -0.000 0.000 0.202 60 L C 2.158 178.607 176.870 -0.703 0.000 1.074 60 L CA 0.915 55.449 54.840 -0.510 0.000 0.795 60 L CB -0.352 41.473 42.059 -0.390 0.000 0.960 60 L HN -0.165 nan 8.230 nan 0.000 0.458 61 V N 0.326 119.976 119.914 -0.441 0.000 2.358 61 V HA -0.220 3.900 4.120 -0.000 0.000 0.246 61 V C 2.748 178.648 176.094 -0.324 0.000 1.047 61 V CA 1.911 64.015 62.300 -0.326 0.000 1.035 61 V CB -0.760 30.966 31.823 -0.161 0.000 0.658 61 V HN 0.472 nan 8.190 nan 0.000 0.452 62 R N 0.251 120.521 120.500 -0.384 0.000 2.193 62 R HA -0.117 4.223 4.340 -0.000 0.000 0.229 62 R C 2.230 178.352 176.300 -0.296 0.000 1.110 62 R CA 1.359 57.204 56.100 -0.425 0.000 0.988 62 R CB -0.491 29.475 30.300 -0.557 0.000 0.871 62 R HN 0.567 nan 8.270 nan 0.000 0.458 63 G N -0.555 108.005 108.800 -0.400 0.000 2.422 63 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.218 63 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.218 63 G C 0.751 175.461 174.900 -0.317 0.000 1.140 63 G CA 0.311 45.177 45.100 -0.391 0.000 0.775 63 G HN 0.317 nan 8.290 nan 0.000 0.545 64 Y N 1.115 121.230 120.300 -0.309 0.000 2.516 64 Y HA 0.323 4.873 4.550 -0.000 0.000 0.291 64 Y C 2.782 178.703 175.900 0.034 0.000 1.131 64 Y CA -0.296 57.609 58.100 -0.324 0.000 1.281 64 Y CB -0.421 37.508 38.460 -0.885 0.000 1.013 64 Y HN 0.266 nan 8.280 nan 0.000 0.554 65 A N 0.236 123.149 122.820 0.155 0.000 1.832 65 A HA -0.201 4.119 4.320 -0.000 0.000 0.214 65 A C 1.973 179.657 177.584 0.167 0.000 1.204 65 A CA 1.808 53.993 52.037 0.246 0.000 0.606 65 A CB -1.023 18.083 19.000 0.175 0.000 0.849 65 A HN 0.355 nan 8.150 nan 0.000 0.445 66 D N -0.625 119.822 120.400 0.077 0.000 2.149 66 D HA -0.213 4.427 4.640 -0.000 0.000 0.194 66 D C 1.883 178.239 176.300 0.094 0.000 1.001 66 D CA 1.865 55.901 54.000 0.061 0.000 0.849 66 D CB -0.159 40.647 40.800 0.011 0.000 0.939 66 D HN 0.612 nan 8.370 nan 0.000 0.449 67 E N -0.777 119.497 120.200 0.122 0.000 2.038 67 E HA -0.175 4.175 4.350 -0.000 0.000 0.195 67 E C 2.243 178.959 176.600 0.192 0.000 1.000 67 E CA 1.321 57.822 56.400 0.169 0.000 0.803 67 E CB 0.044 29.895 29.700 0.251 0.000 0.750 67 E HN 0.164 nan 8.360 nan 0.000 0.448 68 V N 1.071 121.140 119.914 0.257 0.000 2.261 68 V HA -0.285 3.835 4.120 -0.000 0.000 0.246 68 V C 2.339 178.511 176.094 0.130 0.000 1.047 68 V CA 1.897 64.322 62.300 0.208 0.000 1.015 68 V CB -0.869 31.108 31.823 0.257 0.000 0.642 68 V HN 0.382 nan 8.190 nan 0.000 0.446 69 A N -0.240 122.656 122.820 0.127 0.000 1.865 69 A HA -0.288 4.032 4.320 -0.000 0.000 0.217 69 A C 2.128 179.758 177.584 0.078 0.000 1.191 69 A CA 2.087 54.176 52.037 0.088 0.000 0.623 69 A CB -0.694 18.357 19.000 0.085 0.000 0.826 69 A HN 0.629 nan 8.150 nan 0.000 0.444 70 E N -1.169 119.079 120.200 0.080 0.000 2.331 70 E HA -0.243 4.107 4.350 -0.000 0.000 0.199 70 E C 2.136 178.780 176.600 0.074 0.000 1.008 70 E CA 1.201 57.643 56.400 0.071 0.000 0.843 70 E CB -0.100 29.638 29.700 0.063 0.000 0.761 70 E HN 0.511 nan 8.360 nan 0.000 0.507 71 R N 1.140 121.687 120.500 0.079 0.000 2.080 71 R HA -0.012 4.328 4.340 -0.000 0.000 0.222 71 R C 1.958 178.296 176.300 0.064 0.000 1.107 71 R CA 0.920 57.063 56.100 0.072 0.000 0.980 71 R CB -0.346 29.997 30.300 0.071 0.000 0.879 71 R HN 0.099 nan 8.270 nan 0.000 0.439 72 I N 0.700 121.303 120.570 0.056 0.000 2.127 72 I HA -0.271 3.899 4.170 -0.000 0.000 0.241 72 I C 2.325 178.470 176.117 0.047 0.000 1.075 72 I CA 1.551 62.874 61.300 0.039 0.000 1.334 72 I CB -0.599 37.418 38.000 0.028 0.000 1.040 72 I HN 0.310 nan 8.210 nan 0.000 0.405 73 A N 0.543 123.401 122.820 0.063 0.000 1.917 73 A HA -0.251 4.069 4.320 -0.000 0.000 0.219 73 A C 2.358 180.036 177.584 0.155 0.000 1.182 73 A CA 2.665 54.754 52.037 0.087 0.000 0.633 73 A CB -1.252 17.803 19.000 0.092 0.000 0.819 73 A HN 0.456 nan 8.150 nan 0.000 0.448 74 T N 0.446 115.087 114.554 0.144 0.000 2.759 74 T HA -0.121 4.229 4.350 -0.000 0.000 0.269 74 T C 1.743 176.589 174.700 0.243 0.000 1.042 74 T CA 1.469 63.681 62.100 0.185 0.000 1.140 74 T CB -0.371 68.562 68.868 0.109 0.000 0.864 74 T HN 0.393 nan 8.240 nan 0.000 0.455 75 L N -0.171 121.130 121.223 0.131 0.000 2.141 75 L HA 0.078 4.418 4.340 -0.000 0.000 0.209 75 L C 2.377 179.245 176.870 -0.002 0.000 1.094 75 L CA 1.327 56.215 54.840 0.079 0.000 0.763 75 L CB -0.378 41.697 42.059 0.027 0.000 0.908 75 L HN 0.606 nan 8.230 nan 0.000 0.437 76 G N -1.896 106.849 108.800 -0.091 0.000 3.134 76 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.195 76 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.195 76 G C 0.491 175.234 174.900 -0.262 0.000 1.054 76 G CA 0.001 44.856 45.100 -0.408 0.000 0.828 76 G HN 0.332 nan 8.290 nan 0.000 0.462 77 K N 0.562 120.883 120.400 -0.132 0.000 2.136 77 K HA 0.799 5.119 4.320 -0.000 0.000 0.237 77 K C 0.507 177.074 176.600 -0.054 0.000 1.048 77 K CA 0.636 56.869 56.287 -0.089 0.000 0.880 77 K CB 0.418 32.883 32.500 -0.059 0.000 1.105 77 K HN 1.301 nan 8.250 nan 0.000 0.507 78 S N 1.461 117.139 115.700 -0.036 0.000 2.566 78 S HA 0.540 5.010 4.470 -0.000 0.000 0.324 78 S C -2.579 172.020 174.600 -0.002 0.000 1.081 78 S CA -1.599 56.594 58.200 -0.012 0.000 1.105 78 S CB 0.585 63.777 63.200 -0.013 0.000 0.981 78 S HN 0.526 nan 8.310 nan 0.000 0.464 79 P HA 0.177 nan 4.420 nan 0.000 0.266 79 P C -0.958 176.352 177.300 0.017 0.000 1.193 79 P CA -0.003 63.108 63.100 0.018 0.000 0.770 79 P CB 0.347 32.068 31.700 0.035 0.000 0.836 80 K N 1.230 121.639 120.400 0.015 0.000 2.502 80 K HA 0.567 4.887 4.320 -0.000 0.000 0.254 80 K C -0.050 176.565 176.600 0.024 0.000 0.947 80 K CA -0.477 55.819 56.287 0.014 0.000 0.834 80 K CB 1.517 34.018 32.500 0.001 0.000 1.112 80 K HN 0.634 nan 8.250 nan 0.000 0.427 81 G N 2.170 110.991 108.800 0.034 0.000 4.683 81 G HA2 0.058 4.018 3.960 -0.000 0.000 0.273 81 G HA3 0.058 4.018 3.960 -0.000 0.000 0.273 81 G C -0.048 174.881 174.900 0.048 0.000 1.065 81 G CA -0.307 44.822 45.100 0.049 0.000 0.837 81 G HN 0.551 nan 8.290 nan 0.000 0.526 82 T N -2.111 112.464 114.554 0.035 0.000 2.918 82 T HA 0.469 4.819 4.350 -0.000 0.000 0.283 82 T C -1.513 173.206 174.700 0.031 0.000 1.001 82 T CA -1.635 60.485 62.100 0.033 0.000 1.041 82 T CB 2.424 71.307 68.868 0.025 0.000 1.028 82 T HN -0.170 nan 8.240 nan 0.000 0.511 83 P HA -0.065 nan 4.420 nan 0.000 0.218 83 P C 1.673 178.986 177.300 0.023 0.000 1.146 83 P CA 1.265 64.384 63.100 0.031 0.000 0.820 83 P CB -0.313 31.407 31.700 0.033 0.000 0.778 84 G N 0.314 109.124 108.800 0.018 0.000 2.556 84 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.215 84 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.215 84 G C 1.696 176.597 174.900 0.002 0.000 1.258 84 G CA 1.083 46.188 45.100 0.009 0.000 0.811 84 G HN 0.282 nan 8.290 nan 0.000 0.557 85 A N 0.729 123.549 122.820 0.001 0.000 1.954 85 A HA -0.239 4.081 4.320 -0.000 0.000 0.222 85 A C 2.402 179.977 177.584 -0.015 0.000 1.199 85 A CA 2.098 54.130 52.037 -0.008 0.000 0.657 85 A CB -0.599 18.400 19.000 -0.001 0.000 0.823 85 A HN 0.641 nan 8.150 nan 0.000 0.463 86 I N -1.221 119.349 120.570 -0.000 0.000 2.113 86 I HA -0.214 3.956 4.170 -0.000 0.000 0.238 86 I C 2.189 178.298 176.117 -0.014 0.000 1.070 86 I CA 2.210 63.511 61.300 0.001 0.000 1.332 86 I CB -0.181 37.836 38.000 0.028 0.000 1.044 86 I HN 0.332 nan 8.210 nan 0.000 0.402 87 I N 1.377 121.947 120.570 0.000 0.000 2.623 87 I HA -0.306 3.864 4.170 -0.000 0.000 0.261 87 I C 2.236 178.327 176.117 -0.044 0.000 1.204 87 I CA 1.690 62.987 61.300 -0.004 0.000 1.444 87 I CB -0.718 37.288 38.000 0.011 0.000 1.094 87 I HN 0.309 nan 8.210 nan 0.000 0.451 88 K N -0.158 120.210 120.400 -0.052 0.000 2.078 88 K HA -0.086 4.234 4.320 -0.000 0.000 0.203 88 K C 1.737 178.270 176.600 -0.111 0.000 1.043 88 K CA 1.056 57.302 56.287 -0.069 0.000 0.960 88 K CB -0.171 32.300 32.500 -0.049 0.000 0.761 88 K HN 0.192 nan 8.250 nan 0.000 0.448 89 D N 1.548 121.879 120.400 -0.115 0.000 2.218 89 D HA -0.129 4.511 4.640 -0.000 0.000 0.204 89 D C 0.585 176.725 176.300 -0.267 0.000 0.976 89 D CA 0.788 54.696 54.000 -0.154 0.000 0.853 89 D CB -0.064 40.662 40.800 -0.122 0.000 0.939 89 D HN 0.375 nan 8.370 nan 0.000 0.481 90 R N 0.782 121.084 120.500 -0.331 0.000 2.582 90 R HA 0.238 4.578 4.340 -0.000 0.000 0.271 90 R C 0.155 176.042 176.300 -0.688 0.000 1.078 90 R CA 0.076 55.761 56.100 -0.691 0.000 1.127 90 R CB 0.151 30.051 30.300 -0.666 0.000 1.038 90 R HN -0.145 nan 8.270 nan 0.000 0.500 91 T N -0.534 113.412 114.554 -1.014 0.000 3.393 91 T HA 0.360 4.710 4.350 -0.000 0.000 0.255 91 T C -0.899 173.626 174.700 -0.292 0.000 1.008 91 T CA -0.802 60.988 62.100 -0.516 0.000 1.053 91 T CB -0.663 68.000 68.868 -0.342 0.000 1.120 91 T HN 0.750 nan 8.240 nan 0.000 0.538 92 W N -0.741 120.563 121.300 0.007 0.000 2.874 92 W HA 0.744 5.404 4.660 -0.000 0.000 0.403 92 W C -1.919 174.612 176.519 0.019 0.000 1.144 92 W CA -1.098 56.258 57.345 0.018 0.000 1.175 92 W CB 0.097 29.574 29.460 0.028 0.000 1.483 92 W HN -0.155 nan 8.180 nan 0.000 0.591 93 D N 1.574 122.210 120.400 0.393 0.000 2.344 93 D HA 0.186 4.826 4.640 -0.000 0.000 0.239 93 D C -0.651 175.780 176.300 0.220 0.000 1.064 93 D CA -0.257 53.886 54.000 0.238 0.000 0.829 93 D CB 1.533 42.416 40.800 0.138 0.000 1.129 93 D HN 0.427 nan 8.370 nan 0.000 0.506 94 D N 0.575 121.096 120.400 0.202 0.000 2.548 94 D HA -0.170 4.470 4.640 -0.000 0.000 0.231 94 D C 0.116 176.490 176.300 0.124 0.000 1.142 94 D CA 0.003 54.089 54.000 0.143 0.000 0.866 94 D CB 0.202 41.064 40.800 0.102 0.000 1.190 94 D HN 0.230 nan 8.370 nan 0.000 0.469 95 Y N 2.112 122.391 120.300 -0.034 0.000 2.914 95 Y HA -0.214 4.336 4.550 0.000 0.000 0.381 95 Y C 1.183 177.108 175.900 0.042 0.000 1.223 95 Y CA 0.601 58.706 58.100 0.008 0.000 1.612 95 Y CB 0.060 38.538 38.460 0.031 0.000 1.092 95 Y HN 0.490 nan 8.280 nan 0.000 0.549 96 S N 2.658 118.238 115.700 -0.200 0.000 2.558 96 S HA 0.075 4.545 4.470 -0.000 0.000 0.217 96 S C 0.245 174.753 174.600 -0.154 0.000 0.975 96 S CA 0.128 58.249 58.200 -0.131 0.000 0.912 96 S CB 0.046 63.182 63.200 -0.106 0.000 0.776 96 S HN 0.351 nan 8.310 nan 0.000 0.526 97 V N 3.521 123.220 119.914 -0.358 0.000 2.498 97 V HA 0.254 4.374 4.120 -0.000 0.000 0.279 97 V C 0.503 176.740 176.094 0.238 0.000 1.048 97 V CA -0.409 61.792 62.300 -0.165 0.000 0.967 97 V CB 0.892 32.484 31.823 -0.385 0.000 0.988 97 V HN 0.237 nan 8.190 nan 0.000 0.473 98 E N 3.520 123.824 120.200 0.173 0.000 3.362 98 E HA 0.304 4.654 4.350 -0.000 0.000 0.253 98 E C 0.309 177.041 176.600 0.220 0.000 0.962 98 E CA -1.043 55.491 56.400 0.223 0.000 1.399 98 E CB 0.425 30.200 29.700 0.126 0.000 1.668 98 E HN 0.568 nan 8.360 nan 0.000 0.563 99 R N 1.468 122.054 120.500 0.144 0.000 2.458 99 R HA 0.005 4.345 4.340 -0.000 0.000 0.303 99 R C -0.526 175.838 176.300 0.107 0.000 1.013 99 R CA 0.721 56.907 56.100 0.143 0.000 1.026 99 R CB 0.178 30.512 30.300 0.058 0.000 0.948 99 R HN 0.367 nan 8.270 nan 0.000 0.417 100 D N 1.548 122.041 120.400 0.155 0.000 2.759 100 D HA 0.142 4.782 4.640 -0.000 0.000 0.321 100 D C -0.624 175.707 176.300 0.051 0.000 1.267 100 D CA -0.215 53.779 54.000 -0.011 0.000 0.933 100 D CB 1.921 42.587 40.800 -0.223 0.000 1.431 100 D HN 0.647 nan 8.370 nan 0.000 0.504 101 T N -1.561 112.993 114.554 0.001 0.000 2.748 101 T HA 0.197 4.547 4.350 -0.000 0.000 0.304 101 T C 1.757 176.535 174.700 0.129 0.000 1.041 101 T CA -0.308 61.825 62.100 0.056 0.000 1.033 101 T CB 0.466 69.349 68.868 0.024 0.000 0.995 101 T HN 0.104 nan 8.240 nan 0.000 0.536 102 V N 1.573 121.572 119.914 0.142 0.000 2.237 102 V HA -0.176 3.944 4.120 -0.000 0.000 0.245 102 V C 3.087 179.256 176.094 0.125 0.000 1.046 102 V CA 1.680 64.079 62.300 0.165 0.000 1.007 102 V CB -1.113 30.789 31.823 0.132 0.000 0.638 102 V HN 0.794 nan 8.190 nan 0.000 0.445 103 Q N 0.452 120.301 119.800 0.081 0.000 2.047 103 Q HA -0.311 4.029 4.340 -0.000 0.000 0.211 103 Q C 2.440 178.467 176.000 0.045 0.000 1.005 103 Q CA 2.493 58.330 55.803 0.057 0.000 0.866 103 Q CB -1.285 27.474 28.738 0.036 0.000 0.938 103 Q HN 0.646 nan 8.270 nan 0.000 0.414 104 A N 1.880 124.702 122.820 0.003 0.000 1.863 104 A HA -0.293 4.027 4.320 -0.000 0.000 0.218 104 A C 1.978 179.549 177.584 -0.022 0.000 1.233 104 A CA 2.116 54.111 52.037 -0.070 0.000 0.655 104 A CB -1.230 17.651 19.000 -0.197 0.000 0.839 104 A HN 0.482 nan 8.150 nan 0.000 0.454 105 H N -0.341 118.808 119.070 0.131 0.000 2.265 105 H HA -0.128 4.428 4.556 -0.000 0.000 0.295 105 H C 2.242 177.683 175.328 0.188 0.000 1.084 105 H CA 1.842 58.037 56.048 0.245 0.000 1.261 105 H CB -0.794 29.114 29.762 0.243 0.000 1.360 105 H HN 0.428 nan 8.280 nan 0.000 0.487 106 L N 0.221 121.576 121.223 0.220 0.000 2.021 106 L HA -0.273 4.067 4.340 -0.000 0.000 0.215 106 L C 2.951 179.876 176.870 0.093 0.000 1.074 106 L CA 1.290 56.184 54.840 0.089 0.000 0.760 106 L CB -0.634 41.425 42.059 -0.001 0.000 0.889 106 L HN 0.262 nan 8.230 nan 0.000 0.433 107 A N -0.221 122.653 122.820 0.089 0.000 1.858 107 A HA -0.201 4.119 4.320 -0.000 0.000 0.216 107 A C 2.531 180.179 177.584 0.107 0.000 1.190 107 A CA 1.937 54.019 52.037 0.073 0.000 0.617 107 A CB -0.847 18.182 19.000 0.047 0.000 0.827 107 A HN 0.435 nan 8.150 nan 0.000 0.443 108 A N -0.875 122.029 122.820 0.141 0.000 1.908 108 A HA -0.072 4.248 4.320 -0.000 0.000 0.218 108 A C 2.122 179.883 177.584 0.295 0.000 1.181 108 A CA 1.801 53.950 52.037 0.187 0.000 0.627 108 A CB -0.612 18.487 19.000 0.165 0.000 0.818 108 A HN 0.525 nan 8.150 nan 0.000 0.445 109 L N 0.208 121.628 121.223 0.328 0.000 2.083 109 L HA -0.155 4.185 4.340 -0.000 0.000 0.209 109 L C 2.051 179.066 176.870 0.242 0.000 1.083 109 L CA 2.355 57.364 54.840 0.281 0.000 0.752 109 L CB -0.613 41.565 42.059 0.197 0.000 0.899 109 L HN 0.520 nan 8.230 nan 0.000 0.433 110 D N -0.623 119.869 120.400 0.153 0.000 2.127 110 D HA -0.246 4.394 4.640 -0.000 0.000 0.190 110 D C 2.064 178.467 176.300 0.172 0.000 1.000 110 D CA 1.812 55.887 54.000 0.124 0.000 0.839 110 D CB -0.089 40.761 40.800 0.082 0.000 0.955 110 D HN 0.202 nan 8.370 nan 0.000 0.446 111 L N 0.101 121.410 121.223 0.144 0.000 2.046 111 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 111 L C 2.743 179.678 176.870 0.108 0.000 1.077 111 L CA 0.864 55.775 54.840 0.119 0.000 0.747 111 L CB -1.016 41.098 42.059 0.092 0.000 0.896 111 L HN 0.040 nan 8.230 nan 0.000 0.432 112 V N -1.781 118.205 119.914 0.121 0.000 2.287 112 V HA -0.336 3.784 4.120 -0.000 0.000 0.248 112 V C 2.296 178.383 176.094 -0.012 0.000 1.053 112 V CA 1.707 64.003 62.300 -0.007 0.000 1.027 112 V CB -0.958 30.875 31.823 0.015 0.000 0.646 112 V HN 0.307 nan 8.190 nan 0.000 0.447 113 Y N 0.984 121.296 120.300 0.021 0.000 2.293 113 Y HA -0.142 4.408 4.550 -0.000 0.000 0.291 113 Y C 2.466 178.406 175.900 0.068 0.000 1.137 113 Y CA 1.437 59.577 58.100 0.066 0.000 1.202 113 Y CB -0.700 37.843 38.460 0.138 0.000 0.990 113 Y HN 0.306 nan 8.280 nan 0.000 0.537 114 N N -0.422 118.388 118.700 0.184 0.000 2.043 114 N HA -0.154 4.586 4.740 -0.000 0.000 0.193 114 N C 2.184 177.753 175.510 0.097 0.000 1.037 114 N CA 1.681 54.810 53.050 0.131 0.000 0.851 114 N CB -1.002 37.551 38.487 0.110 0.000 1.027 114 N HN 0.367 nan 8.380 nan 0.000 0.422 115 G N -0.393 108.451 108.800 0.072 0.000 2.509 115 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.218 115 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.218 115 G C 1.410 176.378 174.900 0.114 0.000 1.124 115 G CA 0.658 45.820 45.100 0.104 0.000 0.776 115 G HN 0.200 nan 8.290 nan 0.000 0.547 116 V N 0.622 120.547 119.914 0.017 0.000 2.575 116 V HA 0.073 4.193 4.120 -0.000 0.000 0.242 116 V C 2.643 178.772 176.094 0.057 0.000 1.045 116 V CA 0.712 63.021 62.300 0.016 0.000 1.065 116 V CB -0.124 31.604 31.823 -0.157 0.000 0.717 116 V HN 0.350 nan 8.190 nan 0.000 0.467 117 I N 0.027 120.639 120.570 0.069 0.000 2.315 117 I HA -0.194 3.976 4.170 -0.000 0.000 0.248 117 I C 2.520 178.682 176.117 0.075 0.000 1.117 117 I CA 1.550 62.905 61.300 0.091 0.000 1.404 117 I CB -0.269 37.806 38.000 0.125 0.000 1.071 117 I HN 0.375 nan 8.210 nan 0.000 0.419 118 E N 1.290 121.537 120.200 0.078 0.000 2.017 118 E HA -0.264 4.086 4.350 -0.000 0.000 0.193 118 E C 1.685 178.320 176.600 0.057 0.000 0.997 118 E CA 1.819 58.259 56.400 0.067 0.000 0.804 118 E CB 0.039 29.785 29.700 0.076 0.000 0.757 118 E HN 0.356 nan 8.360 nan 0.000 0.448 119 D N -0.600 119.844 120.400 0.073 0.000 2.190 119 D HA -0.154 4.486 4.640 -0.000 0.000 0.200 119 D C 1.803 178.116 176.300 0.022 0.000 0.992 119 D CA 1.571 55.603 54.000 0.053 0.000 0.854 119 D CB -0.157 40.694 40.800 0.084 0.000 0.936 119 D HN 0.143 nan 8.370 nan 0.000 0.462 120 T N 0.084 114.656 114.554 0.030 0.000 2.668 120 T HA -0.089 4.261 4.350 -0.000 0.000 0.262 120 T C 1.903 176.605 174.700 0.003 0.000 1.045 120 T CA 0.645 62.752 62.100 0.012 0.000 1.152 120 T CB -0.015 68.877 68.868 0.041 0.000 0.864 120 T HN 0.054 nan 8.240 nan 0.000 0.419 121 R N 1.324 121.835 120.500 0.017 0.000 2.133 121 R HA -0.177 4.163 4.340 -0.000 0.000 0.245 121 R C 2.903 179.204 176.300 0.002 0.000 1.137 121 R CA 2.339 58.446 56.100 0.011 0.000 0.947 121 R CB -1.033 29.280 30.300 0.022 0.000 0.865 121 R HN 0.518 nan 8.270 nan 0.000 0.437 122 K N 0.690 121.093 120.400 0.005 0.000 2.032 122 K HA -0.110 4.210 4.320 -0.000 0.000 0.209 122 K C 2.263 178.855 176.600 -0.013 0.000 1.048 122 K CA 2.045 58.331 56.287 -0.002 0.000 0.927 122 K CB -1.077 31.424 32.500 0.002 0.000 0.712 122 K HN 0.249 nan 8.250 nan 0.000 0.441 123 S N 0.354 116.043 115.700 -0.020 0.000 2.419 123 S HA -0.018 4.452 4.470 -0.000 0.000 0.235 123 S C 1.958 176.537 174.600 -0.035 0.000 1.019 123 S CA 1.256 59.436 58.200 -0.033 0.000 0.982 123 S CB -0.436 62.736 63.200 -0.047 0.000 0.789 123 S HN 0.503 nan 8.310 nan 0.000 0.490 124 I N 0.780 121.332 120.570 -0.030 0.000 2.162 124 I HA -0.120 4.050 4.170 -0.000 0.000 0.238 124 I C 2.620 178.723 176.117 -0.023 0.000 1.076 124 I CA 1.180 62.461 61.300 -0.032 0.000 1.353 124 I CB -0.451 37.532 38.000 -0.028 0.000 1.063 124 I HN 0.215 nan 8.210 nan 0.000 0.408 125 E N 1.567 121.757 120.200 -0.016 0.000 2.114 125 E HA -0.299 4.051 4.350 -0.000 0.000 0.199 125 E C 2.086 178.678 176.600 -0.014 0.000 1.008 125 E CA 1.692 58.085 56.400 -0.012 0.000 0.810 125 E CB -0.101 29.595 29.700 -0.008 0.000 0.739 125 E HN 0.187 nan 8.360 nan 0.000 0.456 126 K N -0.526 119.864 120.400 -0.017 0.000 2.283 126 K HA -0.046 4.274 4.320 -0.000 0.000 0.202 126 K C 1.825 178.413 176.600 -0.019 0.000 1.048 126 K CA 0.792 57.069 56.287 -0.018 0.000 0.948 126 K CB 0.017 32.505 32.500 -0.020 0.000 0.742 126 K HN 0.211 nan 8.250 nan 0.000 0.458 127 L N 0.027 121.237 121.223 -0.022 0.000 2.270 127 L HA -0.042 4.298 4.340 -0.000 0.000 0.210 127 L C 2.088 178.948 176.870 -0.018 0.000 1.104 127 L CA 0.552 55.378 54.840 -0.023 0.000 0.804 127 L CB -0.134 41.907 42.059 -0.030 0.000 0.937 127 L HN 0.234 nan 8.230 nan 0.000 0.450 128 E N 0.385 120.576 120.200 -0.016 0.000 2.333 128 E HA -0.255 4.095 4.350 -0.000 0.000 0.200 128 E C 1.170 177.764 176.600 -0.010 0.000 1.010 128 E CA 1.329 57.722 56.400 -0.012 0.000 0.841 128 E CB 0.189 29.882 29.700 -0.011 0.000 0.757 128 E HN 0.456 nan 8.360 nan 0.000 0.508 129 D N -0.856 119.538 120.400 -0.011 0.000 2.388 129 D HA 0.034 4.674 4.640 -0.000 0.000 0.208 129 D C 1.699 177.994 176.300 -0.009 0.000 1.035 129 D CA 0.208 54.203 54.000 -0.009 0.000 0.875 129 D CB 0.346 41.141 40.800 -0.009 0.000 0.984 129 D HN 0.265 nan 8.370 nan 0.000 0.508 130 L N 0.096 121.312 121.223 -0.011 0.000 2.129 130 L HA 0.100 4.440 4.340 -0.000 0.000 0.200 130 L C 0.583 177.449 176.870 -0.007 0.000 1.159 130 L CA 0.609 55.443 54.840 -0.010 0.000 0.795 130 L CB -0.014 42.036 42.059 -0.014 0.000 0.951 130 L HN -0.155 nan 8.230 nan 0.000 0.463 131 D N -1.075 119.319 120.400 -0.009 0.000 2.542 131 D HA 0.269 4.909 4.640 -0.000 0.000 0.252 131 D C 0.500 176.795 176.300 -0.008 0.000 1.222 131 D CA -0.296 53.701 54.000 -0.006 0.000 0.895 131 D CB 1.488 42.286 40.800 -0.003 0.000 1.207 131 D HN 0.048 nan 8.370 nan 0.000 0.558 132 L N 2.849 124.068 121.223 -0.006 0.000 2.131 132 L HA -0.113 4.227 4.340 -0.000 0.000 0.210 132 L C 2.121 178.986 176.870 -0.007 0.000 1.092 132 L CA 0.715 55.551 54.840 -0.007 0.000 0.759 132 L CB -0.159 41.898 42.059 -0.004 0.000 0.903 132 L HN 0.415 nan 8.230 nan 0.000 0.435 133 V N -1.227 118.686 119.914 -0.002 0.000 2.237 133 V HA -0.270 3.850 4.120 -0.000 0.000 0.245 133 V C 2.302 178.393 176.094 -0.006 0.000 1.046 133 V CA 2.046 64.347 62.300 0.001 0.000 1.007 133 V CB -0.525 31.304 31.823 0.010 0.000 0.638 133 V HN 0.363 nan 8.190 nan 0.000 0.445 134 S N -0.945 114.749 115.700 -0.009 0.000 2.584 134 S HA -0.198 4.272 4.470 -0.000 0.000 0.240 134 S C 1.685 176.258 174.600 -0.045 0.000 0.975 134 S CA 1.137 59.324 58.200 -0.021 0.000 0.949 134 S CB -0.259 62.931 63.200 -0.016 0.000 0.761 134 S HN 0.654 nan 8.310 nan 0.000 0.536 135 Q N 0.909 120.686 119.800 -0.038 0.000 2.252 135 Q HA -0.037 4.303 4.340 -0.000 0.000 0.195 135 Q C 1.633 177.601 176.000 -0.054 0.000 0.974 135 Q CA 0.731 56.505 55.803 -0.048 0.000 0.846 135 Q CB -0.221 28.498 28.738 -0.031 0.000 0.943 135 Q HN 0.366 nan 8.270 nan 0.000 0.516 136 D N 0.616 120.998 120.400 -0.031 0.000 2.203 136 D HA -0.223 4.417 4.640 -0.000 0.000 0.199 136 D C 1.957 178.237 176.300 -0.034 0.000 0.997 136 D CA 1.096 55.084 54.000 -0.020 0.000 0.863 136 D CB -0.120 40.679 40.800 -0.001 0.000 0.928 136 D HN 0.281 nan 8.370 nan 0.000 0.458 137 L N -0.439 120.752 121.223 -0.054 0.000 1.961 137 L HA -0.145 4.195 4.340 -0.000 0.000 0.210 137 L C 2.240 178.915 176.870 -0.324 0.000 1.072 137 L CA 0.941 55.724 54.840 -0.095 0.000 0.749 137 L CB -0.314 41.707 42.059 -0.064 0.000 0.889 137 L HN 0.148 nan 8.230 nan 0.000 0.432 138 L N -0.001 121.022 121.223 -0.333 0.000 2.079 138 L HA -0.275 4.065 4.340 -0.000 0.000 0.210 138 L C 2.530 179.246 176.870 -0.257 0.000 1.081 138 L CA 1.873 56.463 54.840 -0.418 0.000 0.752 138 L CB -0.883 41.049 42.059 -0.212 0.000 0.896 138 L HN 0.408 nan 8.230 nan 0.000 0.433 139 I N -0.341 120.150 120.570 -0.132 0.000 2.076 139 I HA -0.353 3.817 4.170 -0.000 0.000 0.237 139 I C 2.753 178.856 176.117 -0.023 0.000 1.059 139 I CA 1.380 62.646 61.300 -0.056 0.000 1.317 139 I CB -0.546 37.437 38.000 -0.029 0.000 1.037 139 I HN 0.228 nan 8.210 nan 0.000 0.398 140 A N 0.452 123.274 122.820 0.005 0.000 1.923 140 A HA -0.351 3.969 4.320 -0.000 0.000 0.222 140 A C 2.099 179.744 177.584 0.101 0.000 1.258 140 A CA 2.538 54.624 52.037 0.081 0.000 0.670 140 A CB -1.754 17.336 19.000 0.150 0.000 0.834 140 A HN 0.597 nan 8.150 nan 0.000 0.470 141 H N -0.958 117.978 119.070 -0.224 0.000 2.289 141 H HA -0.115 4.441 4.556 -0.000 0.000 0.296 141 H C 2.616 177.820 175.328 -0.206 0.000 1.091 141 H CA 0.852 56.591 56.048 -0.516 0.000 1.274 141 H CB -0.221 29.105 29.762 -0.726 0.000 1.364 141 H HN 0.614 nan 8.280 nan 0.000 0.490 142 A N 1.301 124.144 122.820 0.038 0.000 1.903 142 A HA -0.241 4.079 4.320 -0.000 0.000 0.219 142 A C 2.760 180.387 177.584 0.072 0.000 1.191 142 A CA 1.913 53.983 52.037 0.056 0.000 0.638 142 A CB -1.540 17.480 19.000 0.033 0.000 0.823 142 A HN 0.547 nan 8.150 nan 0.000 0.451 143 G N -0.960 107.875 108.800 0.058 0.000 2.513 143 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.219 143 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.219 143 G C 1.514 176.468 174.900 0.091 0.000 1.160 143 G CA 1.599 46.734 45.100 0.059 0.000 0.767 143 G HN 0.573 nan 8.290 nan 0.000 0.571 144 E N -0.630 119.648 120.200 0.130 0.000 2.122 144 E HA 0.081 4.431 4.350 -0.000 0.000 0.190 144 E C 2.581 179.332 176.600 0.252 0.000 0.977 144 E CA -0.056 56.458 56.400 0.190 0.000 0.820 144 E CB -0.173 29.671 29.700 0.239 0.000 0.770 144 E HN 0.191 nan 8.360 nan 0.000 0.462 145 L N 1.152 122.513 121.223 0.230 0.000 1.970 145 L HA -0.194 4.146 4.340 -0.000 0.000 0.212 145 L C 2.079 179.187 176.870 0.396 0.000 1.071 145 L CA 1.937 56.981 54.840 0.340 0.000 0.751 145 L CB -1.273 40.916 42.059 0.217 0.000 0.889 145 L HN 0.270 nan 8.230 nan 0.000 0.432 146 E N -0.598 119.752 120.200 0.250 0.000 2.070 146 E HA -0.270 4.080 4.350 -0.000 0.000 0.197 146 E C 2.226 178.928 176.600 0.169 0.000 1.004 146 E CA 1.397 57.915 56.400 0.197 0.000 0.805 146 E CB -0.070 29.694 29.700 0.108 0.000 0.744 146 E HN 0.326 nan 8.360 nan 0.000 0.451 147 K N 0.517 120.997 120.400 0.134 0.000 1.991 147 K HA -0.201 4.119 4.320 -0.000 0.000 0.212 147 K C 2.120 178.774 176.600 0.090 0.000 1.049 147 K CA 1.420 57.744 56.287 0.061 0.000 0.932 147 K CB -0.344 32.173 32.500 0.029 0.000 0.717 147 K HN 0.087 nan 8.250 nan 0.000 0.441 148 F N 2.308 122.307 119.950 0.082 0.000 2.120 148 F HA -0.297 4.230 4.527 -0.000 0.000 0.300 148 F C 2.647 178.446 175.800 -0.002 0.000 1.095 148 F CA 2.168 60.255 58.000 0.143 0.000 1.249 148 F CB -0.381 38.700 39.000 0.135 0.000 0.995 148 F HN 0.261 nan 8.300 nan 0.000 0.480 149 Q N -0.482 119.336 119.800 0.030 0.000 2.077 149 Q HA -0.320 4.020 4.340 -0.000 0.000 0.206 149 Q C 2.194 178.131 176.000 -0.106 0.000 0.989 149 Q CA 2.379 58.104 55.803 -0.131 0.000 0.853 149 Q CB -0.867 27.943 28.738 0.120 0.000 0.907 149 Q HN 0.671 nan 8.270 nan 0.000 0.418 150 W N 0.611 121.793 121.300 -0.197 0.000 2.304 150 W HA -0.289 4.372 4.660 0.000 0.000 0.315 150 W C 1.537 177.949 176.519 -0.179 0.000 1.233 150 W CA 1.935 59.162 57.345 -0.198 0.000 1.261 150 W CB -0.832 28.468 29.460 -0.266 0.000 1.150 150 W HN 0.229 nan 8.180 nan 0.000 0.494 151 F N 0.382 120.082 119.950 -0.417 0.000 2.065 151 F HA -0.302 4.225 4.527 -0.000 0.000 0.298 151 F C 2.495 177.983 175.800 -0.519 0.000 1.112 151 F CA 2.223 59.844 58.000 -0.632 0.000 1.212 151 F CB -1.566 37.068 39.000 -0.611 0.000 0.975 151 F HN -0.253 nan 8.300 nan 0.000 0.476 152 V N 0.208 119.859 119.914 -0.439 0.000 2.231 152 V HA -0.355 3.765 4.120 -0.000 0.000 0.248 152 V C 2.459 178.453 176.094 -0.167 0.000 1.054 152 V CA 2.299 64.368 62.300 -0.384 0.000 1.015 152 V CB -0.812 30.777 31.823 -0.390 0.000 0.638 152 V HN 0.252 nan 8.190 nan 0.000 0.444 153 R N 0.254 120.667 120.500 -0.145 0.000 2.083 153 R HA -0.157 4.183 4.340 -0.000 0.000 0.237 153 R C 2.404 178.649 176.300 -0.091 0.000 1.137 153 R CA 1.548 57.607 56.100 -0.069 0.000 0.951 153 R CB -0.786 29.510 30.300 -0.007 0.000 0.851 153 R HN 0.547 nan 8.270 nan 0.000 0.434 154 A N 0.502 123.173 122.820 -0.248 0.000 2.139 154 A HA -0.199 4.121 4.320 -0.000 0.000 0.221 154 A C 1.273 178.742 177.584 -0.193 0.000 1.159 154 A CA 1.549 53.410 52.037 -0.293 0.000 0.662 154 A CB -0.597 18.023 19.000 -0.632 0.000 0.796 154 A HN 0.369 nan 8.150 nan 0.000 0.463 155 H N -1.241 117.714 119.070 -0.191 0.000 2.551 155 H HA 0.280 4.836 4.556 0.000 0.000 0.266 155 H C 1.274 176.556 175.328 -0.077 0.000 0.977 155 H CA 0.933 56.905 56.048 -0.127 0.000 1.163 155 H CB 0.117 29.805 29.762 -0.124 0.000 1.381 155 H HN 0.449 nan 8.280 nan 0.000 0.581 156 L N -0.650 120.591 121.223 0.030 0.000 2.731 156 L HA 0.207 4.547 4.340 -0.000 0.000 0.240 156 L C 0.528 177.401 176.870 0.004 0.000 1.120 156 L CA -0.021 54.832 54.840 0.021 0.000 0.913 156 L CB 0.476 42.550 42.059 0.026 0.000 1.213 156 L HN 0.128 nan 8.230 nan 0.000 0.515 157 E N 0.183 120.376 120.200 -0.011 0.000 2.391 157 E HA 0.162 4.512 4.350 -0.000 0.000 0.255 157 E C 0.038 176.634 176.600 -0.006 0.000 1.187 157 E CA -0.061 56.337 56.400 -0.004 0.000 0.941 157 E CB 1.310 31.010 29.700 -0.001 0.000 1.010 157 E HN 0.006 nan 8.360 nan 0.000 0.458 158 S N -0.628 115.073 115.700 0.001 0.000 2.638 158 S HA 0.404 4.874 4.470 -0.000 0.000 0.256 158 S C 0.780 175.380 174.600 0.001 0.000 1.089 158 S CA 0.228 58.428 58.200 0.001 0.000 1.020 158 S CB 0.692 63.896 63.200 0.006 0.000 1.252 158 S HN 0.520 nan 8.310 nan 0.000 0.542 159 A N -0.591 122.231 122.820 0.003 0.000 2.239 159 A HA 0.526 4.846 4.320 -0.000 0.000 0.209 159 A C 0.923 178.513 177.584 0.009 0.000 1.171 159 A CA 0.968 53.008 52.037 0.004 0.000 0.768 159 A CB -1.201 17.801 19.000 0.003 0.000 0.790 159 A HN 1.273 nan 8.150 nan 0.000 0.478 160 G N 0.000 108.808 108.800 0.013 0.000 5.446 160 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 160 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 160 G CA 0.000 45.111 45.100 0.018 0.000 0.502 160 G HN 0.000 nan 8.290 nan 0.000 0.925