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_J 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 0.000 174.568 174.600 -0.053 0.000 1.055 3 S CA 0.000 58.140 58.200 -0.100 0.000 1.107 3 S CB 0.000 63.182 63.200 -0.030 0.000 0.593 4 F N 0.039 119.989 119.950 0.001 0.000 2.362 4 F HA 0.976 5.503 4.527 0.000 0.000 0.340 4 F C 0.281 176.082 175.800 0.001 0.000 1.088 4 F CA -0.502 57.499 58.000 0.001 0.000 1.096 4 F CB 0.532 39.533 39.000 0.002 0.000 1.486 4 F HN 0.188 nan 8.300 nan 0.000 0.500 5 T N -0.165 114.638 114.554 0.415 0.000 2.886 5 T HA 0.360 4.710 4.350 0.000 0.000 0.341 5 T C -1.457 173.367 174.700 0.207 0.000 1.839 5 T CA -0.820 61.426 62.100 0.244 0.000 1.052 5 T CB 0.470 69.381 68.868 0.072 0.000 1.715 5 T HN 0.652 nan 8.240 nan 0.000 0.504 6 I N 3.940 124.599 120.570 0.148 0.000 2.821 6 I HA 0.177 4.347 4.170 0.000 0.000 0.294 6 I C -1.916 174.238 176.117 0.062 0.000 1.210 6 I CA -1.060 60.294 61.300 0.090 0.000 1.430 6 I CB 0.191 38.230 38.000 0.065 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 0.667 177.982 177.300 0.024 0.000 1.345 7 P CA 0.470 63.589 63.100 0.032 0.000 1.119 7 P CB 0.193 31.905 31.700 0.022 0.000 1.363 8 G N 1.984 110.798 108.800 0.023 0.000 2.870 8 G HA2 -0.087 3.873 3.960 0.000 0.000 0.216 8 G HA3 -0.087 3.873 3.960 0.000 0.000 0.216 8 G C -0.442 174.467 174.900 0.015 0.000 0.973 8 G CA -0.522 44.588 45.100 0.017 0.000 0.807 8 G HN 0.389 nan 8.290 nan 0.000 0.573 9 L N 2.645 123.879 121.223 0.019 0.000 2.362 9 L HA 0.579 4.919 4.340 0.000 0.000 0.275 9 L C 0.717 177.593 176.870 0.011 0.000 0.998 9 L CA -0.901 53.948 54.840 0.014 0.000 0.820 9 L CB 2.091 44.161 42.059 0.017 0.000 1.270 9 L HN 0.309 nan 8.230 nan 0.000 0.415 10 S N -0.239 115.464 115.700 0.005 0.000 2.533 10 S HA 0.036 4.506 4.470 0.000 0.000 0.282 10 S C 0.465 175.063 174.600 -0.003 0.000 1.304 10 S CA -0.682 57.519 58.200 0.001 0.000 1.063 10 S CB 0.955 64.154 63.200 -0.002 0.000 0.881 10 S HN 0.607 nan 8.310 nan 0.000 0.493 11 D N 1.136 121.532 120.400 -0.005 0.000 2.362 11 D HA -0.121 4.519 4.640 0.000 0.000 0.215 11 D C 1.664 177.952 176.300 -0.021 0.000 0.978 11 D CA 1.084 55.075 54.000 -0.015 0.000 0.921 11 D CB 0.117 40.906 40.800 -0.018 0.000 0.895 11 D HN 0.532 nan 8.370 nan 0.000 0.494 12 K N 0.932 121.323 120.400 -0.016 0.000 2.121 12 K HA 0.017 4.337 4.320 0.000 0.000 0.203 12 K C 1.662 178.252 176.600 -0.017 0.000 1.041 12 K CA 0.667 56.943 56.287 -0.018 0.000 0.969 12 K CB 0.099 32.590 32.500 -0.015 0.000 0.799 12 K HN -0.028 nan 8.250 nan 0.000 0.456 13 K N 0.728 121.120 120.400 -0.013 0.000 2.063 13 K HA -0.113 4.207 4.320 0.000 0.000 0.208 13 K C 2.215 178.807 176.600 -0.013 0.000 1.048 13 K CA 1.453 57.733 56.287 -0.012 0.000 0.928 13 K CB -0.205 32.291 32.500 -0.007 0.000 0.713 13 K HN 0.207 nan 8.250 nan 0.000 0.442 14 A N 0.901 123.714 122.820 -0.011 0.000 1.873 14 A HA -0.244 4.076 4.320 0.000 0.000 0.218 14 A C 2.236 179.807 177.584 -0.022 0.000 1.193 14 A CA 2.300 54.330 52.037 -0.012 0.000 0.629 14 A CB -0.938 18.056 19.000 -0.010 0.000 0.826 14 A HN 0.297 nan 8.150 nan 0.000 0.447 15 S N -0.814 114.868 115.700 -0.029 0.000 2.419 15 S HA -0.163 4.307 4.470 0.000 0.000 0.233 15 S C 1.598 176.179 174.600 -0.031 0.000 1.016 15 S CA 1.584 59.763 58.200 -0.035 0.000 0.974 15 S CB -0.521 62.656 63.200 -0.039 0.000 0.786 15 S HN 0.542 nan 8.310 nan 0.000 0.492 16 D N 0.367 120.751 120.400 -0.027 0.000 2.183 16 D HA 0.001 4.641 4.640 0.000 0.000 0.203 16 D C 1.937 178.221 176.300 -0.028 0.000 0.969 16 D CA 0.652 54.636 54.000 -0.027 0.000 0.842 16 D CB -0.177 40.608 40.800 -0.023 0.000 0.957 16 D HN 0.270 nan 8.370 nan 0.000 0.484 17 V N 1.038 120.938 119.914 -0.024 0.000 2.323 17 V HA -0.187 3.933 4.120 0.000 0.000 0.244 17 V C 2.487 178.565 176.094 -0.027 0.000 1.041 17 V CA 1.585 63.870 62.300 -0.024 0.000 1.025 17 V CB -0.781 31.032 31.823 -0.017 0.000 0.656 17 V HN 0.162 nan 8.190 nan 0.000 0.451 18 A N 0.011 122.816 122.820 -0.025 0.000 1.869 18 A HA -0.347 3.973 4.320 0.000 0.000 0.218 18 A C 2.080 179.645 177.584 -0.033 0.000 1.203 18 A CA 2.325 54.347 52.037 -0.025 0.000 0.638 18 A CB -0.970 18.012 19.000 -0.030 0.000 0.831 18 A HN 0.534 nan 8.150 nan 0.000 0.450 19 D N -0.449 119.929 120.400 -0.037 0.000 2.172 19 D HA -0.169 4.471 4.640 0.000 0.000 0.196 19 D C 1.916 178.186 176.300 -0.050 0.000 0.999 19 D CA 1.335 55.309 54.000 -0.043 0.000 0.856 19 D CB -0.198 40.577 40.800 -0.041 0.000 0.934 19 D HN 0.466 nan 8.370 nan 0.000 0.453 20 L N 0.224 121.418 121.223 -0.048 0.000 2.027 20 L HA -0.139 4.201 4.340 0.000 0.000 0.206 20 L C 2.600 179.428 176.870 -0.070 0.000 1.074 20 L CA 0.614 55.420 54.840 -0.057 0.000 0.745 20 L CB -0.180 41.849 42.059 -0.050 0.000 0.898 20 L HN 0.050 nan 8.230 nan 0.000 0.433 21 L N -1.098 120.090 121.223 -0.058 0.000 2.027 21 L HA -0.220 4.120 4.340 0.000 0.000 0.206 21 L C 2.579 179.408 176.870 -0.068 0.000 1.074 21 L CA 0.875 55.678 54.840 -0.062 0.000 0.745 21 L CB -0.700 41.343 42.059 -0.027 0.000 0.898 21 L HN 0.278 nan 8.230 nan 0.000 0.433 22 Q N 1.137 120.908 119.800 -0.049 0.000 2.217 22 Q HA -0.281 4.059 4.340 0.000 0.000 0.209 22 Q C 2.035 177.993 176.000 -0.070 0.000 0.988 22 Q CA 1.980 57.756 55.803 -0.045 0.000 0.878 22 Q CB -0.218 28.496 28.738 -0.040 0.000 0.909 22 Q HN 0.373 nan 8.270 nan 0.000 0.424 23 K N -0.931 119.414 120.400 -0.091 0.000 2.007 23 K HA -0.192 4.128 4.320 0.000 0.000 0.206 23 K C 2.148 178.657 176.600 -0.150 0.000 1.047 23 K CA 1.266 57.483 56.287 -0.117 0.000 0.937 23 K CB -0.129 32.301 32.500 -0.117 0.000 0.718 23 K HN 0.160 nan 8.250 nan 0.000 0.438 24 Q N 1.324 121.008 119.800 -0.194 0.000 2.077 24 Q HA -0.195 4.145 4.340 0.000 0.000 0.206 24 Q C 2.049 177.760 176.000 -0.482 0.000 0.989 24 Q CA 1.898 57.476 55.803 -0.375 0.000 0.853 24 Q CB -0.405 28.101 28.738 -0.386 0.000 0.907 24 Q HN 0.447 nan 8.270 nan 0.000 0.418 25 L N -0.541 120.538 121.223 -0.241 0.000 1.990 25 L HA -0.256 4.084 4.340 0.000 0.000 0.213 25 L C 2.111 178.979 176.870 -0.003 0.000 1.072 25 L CA 2.078 56.877 54.840 -0.069 0.000 0.755 25 L CB -0.484 41.587 42.059 0.019 0.000 0.889 25 L HN 0.187 nan 8.230 nan 0.000 0.432 26 S N -0.937 114.748 115.700 -0.024 0.000 2.399 26 S HA -0.180 4.290 4.470 0.000 0.000 0.231 26 S C 1.762 176.408 174.600 0.077 0.000 1.022 26 S CA 1.634 59.844 58.200 0.018 0.000 0.983 26 S CB -0.439 62.745 63.200 -0.027 0.000 0.803 26 S HN 0.593 nan 8.310 nan 0.000 0.480 27 T N 1.189 115.766 114.554 0.039 0.000 2.708 27 T HA -0.095 4.255 4.350 0.000 0.000 0.266 27 T C 1.438 176.270 174.700 0.221 0.000 1.037 27 T CA 1.300 63.526 62.100 0.209 0.000 1.146 27 T CB -0.489 68.442 68.868 0.105 0.000 0.865 27 T HN 0.533 nan 8.240 nan 0.000 0.435 28 Y N 1.726 122.097 120.300 0.118 0.000 2.114 28 Y HA -0.161 4.389 4.550 0.000 0.000 0.284 28 Y C 2.868 178.818 175.900 0.083 0.000 1.143 28 Y CA 0.381 58.543 58.100 0.104 0.000 1.135 28 Y CB -0.271 38.283 38.460 0.157 0.000 0.980 28 Y HN 0.155 nan 8.280 nan 0.000 0.499 29 N N 0.567 119.414 118.700 0.244 0.000 2.094 29 N HA -0.228 4.512 4.740 0.000 0.000 0.191 29 N C 1.326 176.695 175.510 -0.235 0.000 1.023 29 N CA 1.919 54.959 53.050 -0.015 0.000 0.857 29 N CB -0.642 37.880 38.487 0.059 0.000 1.013 29 N HN 0.469 nan 8.380 nan 0.000 0.426 30 D N 0.328 120.720 120.400 -0.013 0.000 2.077 30 D HA -0.105 4.535 4.640 0.000 0.000 0.196 30 D C 2.081 178.312 176.300 -0.114 0.000 0.986 30 D CA 0.482 54.477 54.000 -0.008 0.000 0.829 30 D CB -0.187 40.740 40.800 0.211 0.000 0.983 30 D HN 0.031 nan 8.370 nan 0.000 0.453 31 L N 0.721 121.902 121.223 -0.069 0.000 1.976 31 L HA -0.274 4.066 4.340 0.000 0.000 0.223 31 L C 2.382 179.189 176.870 -0.105 0.000 1.081 31 L CA 2.875 57.645 54.840 -0.116 0.000 0.784 31 L CB -1.519 40.495 42.059 -0.074 0.000 0.896 31 L HN 0.451 nan 8.230 nan 0.000 0.438 32 H N -1.565 117.467 119.070 -0.064 0.000 2.456 32 H HA -0.139 4.418 4.556 0.000 0.000 0.296 32 H C 1.970 177.232 175.328 -0.110 0.000 1.079 32 H CA 2.025 58.007 56.048 -0.110 0.000 1.322 32 H CB -0.778 28.924 29.762 -0.099 0.000 1.388 32 H HN 0.463 nan 8.280 nan 0.000 0.538 33 L N -0.062 120.897 121.223 -0.440 0.000 2.109 33 L HA -0.096 4.244 4.340 0.000 0.000 0.207 33 L C 2.182 178.986 176.870 -0.109 0.000 1.086 33 L CA 1.544 56.251 54.840 -0.221 0.000 0.760 33 L CB -0.299 41.612 42.059 -0.247 0.000 0.910 33 L HN 0.424 nan 8.230 nan 0.000 0.437 34 T N -0.062 114.403 114.554 -0.148 0.000 2.812 34 T HA -0.119 4.231 4.350 0.000 0.000 0.264 34 T C 1.959 176.534 174.700 -0.208 0.000 1.042 34 T CA 0.643 62.645 62.100 -0.164 0.000 1.140 34 T CB -0.035 68.694 68.868 -0.232 0.000 0.870 34 T HN 0.041 nan 8.240 nan 0.000 0.445 35 L N 1.121 122.226 121.223 -0.197 0.000 1.990 35 L HA -0.114 4.226 4.340 0.000 0.000 0.213 35 L C 2.487 179.186 176.870 -0.284 0.000 1.072 35 L CA 1.909 56.623 54.840 -0.210 0.000 0.755 35 L CB -1.057 40.890 42.059 -0.187 0.000 0.889 35 L HN 0.185 nan 8.230 nan 0.000 0.432 36 K N -1.086 119.101 120.400 -0.356 0.000 2.147 36 K HA -0.223 4.097 4.320 0.000 0.000 0.205 36 K C 2.146 178.211 176.600 -0.891 0.000 1.049 36 K CA 1.115 56.976 56.287 -0.710 0.000 0.936 36 K CB -0.259 31.800 32.500 -0.734 0.000 0.722 36 K HN 0.331 nan 8.250 nan 0.000 0.446 37 H N -0.440 118.364 119.070 -0.444 0.000 2.319 37 H HA -0.108 4.448 4.556 0.000 0.000 0.299 37 H C 1.778 177.085 175.328 -0.036 0.000 1.092 37 H CA 2.149 58.179 56.048 -0.031 0.000 1.302 37 H CB -0.254 29.547 29.762 0.065 0.000 1.373 37 H HN 0.062 nan 8.280 nan 0.000 0.497 38 V N -0.540 119.238 119.914 -0.227 0.000 2.548 38 V HA -0.142 3.978 4.120 0.000 0.000 0.249 38 V C 2.297 178.251 176.094 -0.233 0.000 1.055 38 V CA 2.311 64.373 62.300 -0.396 0.000 1.065 38 V CB -0.855 30.706 31.823 -0.437 0.000 0.681 38 V HN 0.613 nan 8.190 nan 0.000 0.462 39 H N -0.730 118.136 119.070 -0.340 0.000 2.460 39 H HA -0.184 4.372 4.556 0.000 0.000 0.297 39 H C 1.784 177.124 175.328 0.021 0.000 1.103 39 H CA 2.725 58.607 56.048 -0.276 0.000 1.292 39 H CB -0.178 29.243 29.762 -0.569 0.000 1.376 39 H HN 0.643 nan 8.280 nan 0.000 0.531 40 W N -0.084 121.206 121.300 -0.018 0.000 2.574 40 W HA 0.158 4.818 4.660 0.000 0.000 0.282 40 W C 1.020 177.482 176.519 -0.095 0.000 1.197 40 W CA 0.081 57.388 57.345 -0.065 0.000 1.376 40 W CB -0.443 28.989 29.460 -0.046 0.000 1.091 40 W HN 0.240 nan 8.180 nan 0.000 0.569 41 N N 0.843 119.585 118.700 0.071 0.000 2.313 41 N HA 0.062 4.802 4.740 0.000 0.000 0.207 41 N C 0.016 175.583 175.510 0.094 0.000 1.141 41 N CA 0.274 53.346 53.050 0.038 0.000 0.830 41 N CB 0.847 39.344 38.487 0.017 0.000 1.008 41 N HN -0.190 nan 8.380 nan 0.000 0.481 42 V N 1.425 121.379 119.914 0.066 0.000 2.607 42 V HA 0.399 4.519 4.120 0.000 0.000 0.289 42 V C 0.447 176.608 176.094 0.113 0.000 1.053 42 V CA -0.628 61.789 62.300 0.195 0.000 0.996 42 V CB 1.578 33.543 31.823 0.236 0.000 0.995 42 V HN 0.088 nan 8.190 nan 0.000 0.476 43 V N 1.119 121.093 119.914 0.101 0.000 3.048 43 V HA 1.120 5.240 4.120 0.000 0.000 0.303 43 V C -0.272 175.845 176.094 0.038 0.000 1.214 43 V CA 0.209 62.465 62.300 -0.074 0.000 0.984 43 V CB 1.402 33.151 31.823 -0.123 0.000 1.054 43 V HN 1.455 nan 8.190 nan 0.000 0.430 44 G N 2.794 111.608 108.800 0.023 0.000 2.333 44 G HA2 0.500 4.460 3.960 0.000 0.000 0.288 44 G HA3 0.500 4.460 3.960 0.000 0.000 0.288 44 G C -2.926 172.023 174.900 0.082 0.000 1.286 44 G CA 0.280 45.419 45.100 0.064 0.000 0.865 44 G HN 0.593 nan 8.290 nan 0.000 0.506 45 P HA 0.116 nan 4.420 nan 0.000 0.219 45 P C 0.815 178.173 177.300 0.097 0.000 1.154 45 P CA 0.993 64.134 63.100 0.069 0.000 0.826 45 P CB 0.108 31.834 31.700 0.043 0.000 0.795 46 N N -0.205 118.558 118.700 0.105 0.000 2.558 46 N HA 0.004 4.744 4.740 0.000 0.000 0.281 46 N C 0.796 176.385 175.510 0.132 0.000 1.219 46 N CA -0.432 52.675 53.050 0.095 0.000 0.942 46 N CB -0.730 37.800 38.487 0.072 0.000 1.241 46 N HN 0.031 nan 8.380 nan 0.000 0.511 47 F N 2.039 121.998 119.950 0.015 0.000 2.000 47 F HA -0.193 4.334 4.527 0.000 0.000 0.296 47 F C 1.892 177.710 175.800 0.030 0.000 1.159 47 F CA 1.260 59.266 58.000 0.009 0.000 1.183 47 F CB -0.359 38.625 39.000 -0.027 0.000 0.959 47 F HN -0.023 nan 8.300 nan 0.000 0.490 48 I N 1.381 121.612 120.570 -0.565 0.000 2.121 48 I HA -0.361 3.809 4.170 0.000 0.000 0.243 48 I C 2.799 178.736 176.117 -0.300 0.000 1.047 48 I CA 1.916 62.867 61.300 -0.582 0.000 1.308 48 I CB -2.161 35.702 38.000 -0.228 0.000 1.015 48 I HN 0.460 nan 8.210 nan 0.000 0.410 49 G N 0.563 109.274 108.800 -0.149 0.000 2.719 49 G HA2 -0.312 3.648 3.960 0.000 0.000 0.219 49 G HA3 -0.312 3.648 3.960 0.000 0.000 0.219 49 G C 1.775 176.604 174.900 -0.118 0.000 1.234 49 G CA 1.902 46.950 45.100 -0.088 0.000 0.788 49 G HN 0.323 nan 8.290 nan 0.000 0.619 50 V N 0.601 120.448 119.914 -0.112 0.000 2.244 50 V HA -0.187 3.933 4.120 0.000 0.000 0.244 50 V C 2.367 178.390 176.094 -0.119 0.000 1.042 50 V CA 2.504 64.715 62.300 -0.149 0.000 1.006 50 V CB -0.948 30.807 31.823 -0.113 0.000 0.641 50 V HN 0.657 nan 8.190 nan 0.000 0.446 51 H N 0.640 119.549 119.070 -0.270 0.000 2.297 51 H HA -0.290 4.266 4.556 0.000 0.000 0.289 51 H C 2.265 177.553 175.328 -0.067 0.000 1.105 51 H CA 2.725 58.620 56.048 -0.255 0.000 1.219 51 H CB -0.130 29.179 29.762 -0.754 0.000 1.351 51 H HN 0.523 nan 8.280 nan 0.000 0.481 52 E N -0.790 119.288 120.200 -0.204 0.000 2.216 52 E HA -0.111 4.239 4.350 0.000 0.000 0.192 52 E C 2.312 178.804 176.600 -0.181 0.000 0.988 52 E CA 0.675 56.957 56.400 -0.196 0.000 0.834 52 E CB -0.087 29.540 29.700 -0.122 0.000 0.772 52 E HN 0.596 nan 8.360 nan 0.000 0.479 53 M N 0.441 119.938 119.600 -0.171 0.000 2.279 53 M HA -0.147 4.333 4.480 0.000 0.000 0.264 53 M C 1.542 177.793 176.300 -0.083 0.000 1.062 53 M CA 1.349 56.542 55.300 -0.177 0.000 1.099 53 M CB 0.063 32.514 32.600 -0.248 0.000 1.394 53 M HN 0.109 nan 8.290 nan 0.000 0.426 54 I N -0.349 120.163 120.570 -0.096 0.000 2.333 54 I HA -0.230 3.940 4.170 0.000 0.000 0.246 54 I C 1.915 177.877 176.117 -0.258 0.000 1.106 54 I CA 0.671 61.911 61.300 -0.100 0.000 1.411 54 I CB -0.796 37.133 38.000 -0.119 0.000 1.082 54 I HN 0.223 nan 8.210 nan 0.000 0.420 55 D N 1.422 121.598 120.400 -0.374 0.000 2.154 55 D HA -0.192 4.448 4.640 0.000 0.000 0.190 55 D C -0.357 175.769 176.300 -0.290 0.000 1.003 55 D CA 1.980 55.726 54.000 -0.424 0.000 0.849 55 D CB -1.497 39.065 40.800 -0.396 0.000 0.942 55 D HN 0.223 nan 8.370 nan 0.000 0.446 56 P HA -0.139 nan 4.420 nan 0.000 0.215 56 P C 1.410 178.595 177.300 -0.192 0.000 1.157 56 P CA 1.665 64.668 63.100 -0.163 0.000 0.868 56 P CB -0.039 31.605 31.700 -0.093 0.000 0.788 57 Q N -0.278 119.397 119.800 -0.210 0.000 2.234 57 Q HA -0.118 4.222 4.340 0.000 0.000 0.206 57 Q C 1.741 177.532 176.000 -0.349 0.000 0.980 57 Q CA 1.516 57.112 55.803 -0.346 0.000 0.869 57 Q CB -1.098 27.135 28.738 -0.841 0.000 0.912 57 Q HN 0.029 nan 8.270 nan 0.000 0.436 58 V N 0.309 120.030 119.914 -0.323 0.000 2.273 58 V HA -0.138 3.982 4.120 0.000 0.000 0.242 58 V C 2.082 177.993 176.094 -0.306 0.000 1.035 58 V CA 1.794 63.918 62.300 -0.292 0.000 1.013 58 V CB -0.542 31.090 31.823 -0.319 0.000 0.652 58 V HN 0.339 nan 8.190 nan 0.000 0.452 59 E N -0.148 119.876 120.200 -0.293 0.000 2.396 59 E HA -0.212 4.138 4.350 0.000 0.000 0.200 59 E C 1.886 178.289 176.600 -0.328 0.000 1.023 59 E CA 0.993 57.224 56.400 -0.280 0.000 0.857 59 E CB -0.045 29.519 29.700 -0.226 0.000 0.775 59 E HN 0.388 nan 8.360 nan 0.000 0.525 60 L N -0.541 120.464 121.223 -0.364 0.000 2.221 60 L HA -0.030 4.310 4.340 0.000 0.000 0.202 60 L C 2.155 178.595 176.870 -0.716 0.000 1.074 60 L CA 0.919 55.449 54.840 -0.515 0.000 0.795 60 L CB -0.336 41.485 42.059 -0.396 0.000 0.960 60 L HN -0.163 nan 8.230 nan 0.000 0.458 61 V N 0.278 119.922 119.914 -0.450 0.000 2.358 61 V HA -0.209 3.911 4.120 0.000 0.000 0.246 61 V C 2.747 178.640 176.094 -0.335 0.000 1.047 61 V CA 1.866 63.963 62.300 -0.339 0.000 1.035 61 V CB -0.740 30.982 31.823 -0.169 0.000 0.658 61 V HN 0.469 nan 8.190 nan 0.000 0.452 62 R N 0.270 120.537 120.500 -0.388 0.000 2.152 62 R HA -0.120 4.220 4.340 0.000 0.000 0.232 62 R C 2.237 178.357 176.300 -0.300 0.000 1.117 62 R CA 1.379 57.225 56.100 -0.423 0.000 0.981 62 R CB -0.509 29.455 30.300 -0.559 0.000 0.870 62 R HN 0.565 nan 8.270 nan 0.000 0.451 63 G N -0.537 108.018 108.800 -0.408 0.000 2.422 63 G HA2 -0.235 3.725 3.960 0.000 0.000 0.218 63 G HA3 -0.235 3.725 3.960 0.000 0.000 0.218 63 G C 0.741 175.448 174.900 -0.322 0.000 1.140 63 G CA 0.349 45.211 45.100 -0.396 0.000 0.775 63 G HN 0.324 nan 8.290 nan 0.000 0.545 64 Y N 1.044 121.154 120.300 -0.316 0.000 2.561 64 Y HA 0.342 4.892 4.550 0.000 0.000 0.291 64 Y C 2.753 178.673 175.900 0.032 0.000 1.141 64 Y CA -0.325 57.573 58.100 -0.337 0.000 1.303 64 Y CB -0.400 37.505 38.460 -0.925 0.000 1.015 64 Y HN 0.266 nan 8.280 nan 0.000 0.547 65 A N 0.205 123.119 122.820 0.157 0.000 1.832 65 A HA -0.189 4.131 4.320 0.000 0.000 0.214 65 A C 1.960 179.644 177.584 0.168 0.000 1.204 65 A CA 1.768 53.953 52.037 0.248 0.000 0.606 65 A CB -0.986 18.118 19.000 0.174 0.000 0.849 65 A HN 0.350 nan 8.150 nan 0.000 0.445 66 D N -0.604 119.842 120.400 0.077 0.000 2.133 66 D HA -0.207 4.433 4.640 0.000 0.000 0.195 66 D C 1.885 178.242 176.300 0.095 0.000 0.997 66 D CA 1.834 55.870 54.000 0.061 0.000 0.840 66 D CB -0.152 40.655 40.800 0.011 0.000 0.947 66 D HN 0.606 nan 8.370 nan 0.000 0.452 67 E N -0.752 119.522 120.200 0.123 0.000 2.023 67 E HA -0.175 4.175 4.350 0.000 0.000 0.196 67 E C 2.243 178.958 176.600 0.192 0.000 1.003 67 E CA 1.324 57.825 56.400 0.169 0.000 0.809 67 E CB 0.040 29.890 29.700 0.251 0.000 0.755 67 E HN 0.161 nan 8.360 nan 0.000 0.449 68 V N 1.107 121.176 119.914 0.258 0.000 2.237 68 V HA -0.292 3.828 4.120 0.000 0.000 0.245 68 V C 2.340 178.513 176.094 0.131 0.000 1.046 68 V CA 1.910 64.335 62.300 0.209 0.000 1.007 68 V CB -0.895 31.084 31.823 0.259 0.000 0.638 68 V HN 0.385 nan 8.190 nan 0.000 0.445 69 A N -0.222 122.675 122.820 0.128 0.000 1.859 69 A HA -0.297 4.023 4.320 0.000 0.000 0.217 69 A C 2.126 179.757 177.584 0.078 0.000 1.198 69 A CA 2.135 54.226 52.037 0.089 0.000 0.629 69 A CB -0.739 18.312 19.000 0.086 0.000 0.830 69 A HN 0.628 nan 8.150 nan 0.000 0.446 70 E N -1.189 119.059 120.200 0.081 0.000 2.333 70 E HA -0.253 4.097 4.350 0.000 0.000 0.200 70 E C 2.136 178.780 176.600 0.074 0.000 1.010 70 E CA 1.248 57.691 56.400 0.071 0.000 0.841 70 E CB -0.108 29.630 29.700 0.063 0.000 0.757 70 E HN 0.514 nan 8.360 nan 0.000 0.508 71 R N 1.112 121.659 120.500 0.079 0.000 2.080 71 R HA -0.014 4.326 4.340 0.000 0.000 0.222 71 R C 1.972 178.310 176.300 0.064 0.000 1.107 71 R CA 0.913 57.056 56.100 0.071 0.000 0.980 71 R CB -0.344 29.998 30.300 0.071 0.000 0.879 71 R HN 0.098 nan 8.270 nan 0.000 0.439 72 I N 0.725 121.328 120.570 0.056 0.000 2.127 72 I HA -0.281 3.889 4.170 0.000 0.000 0.241 72 I C 2.322 178.467 176.117 0.048 0.000 1.075 72 I CA 1.584 62.907 61.300 0.039 0.000 1.334 72 I CB -0.596 37.421 38.000 0.028 0.000 1.040 72 I HN 0.314 nan 8.210 nan 0.000 0.405 73 A N 0.491 123.349 122.820 0.063 0.000 1.948 73 A HA -0.242 4.078 4.320 0.000 0.000 0.220 73 A C 2.354 180.033 177.584 0.158 0.000 1.177 73 A CA 2.616 54.707 52.037 0.089 0.000 0.636 73 A CB -1.216 17.840 19.000 0.093 0.000 0.815 73 A HN 0.458 nan 8.150 nan 0.000 0.449 74 T N 0.422 115.063 114.554 0.145 0.000 2.759 74 T HA -0.105 4.245 4.350 0.000 0.000 0.269 74 T C 1.742 176.587 174.700 0.243 0.000 1.042 74 T CA 1.428 63.639 62.100 0.186 0.000 1.140 74 T CB -0.353 68.580 68.868 0.109 0.000 0.864 74 T HN 0.392 nan 8.240 nan 0.000 0.455 75 L N -0.156 121.146 121.223 0.132 0.000 2.141 75 L HA 0.082 4.422 4.340 0.000 0.000 0.209 75 L C 2.372 179.243 176.870 0.002 0.000 1.094 75 L CA 1.328 56.217 54.840 0.081 0.000 0.763 75 L CB -0.377 41.699 42.059 0.028 0.000 0.908 75 L HN 0.605 nan 8.230 nan 0.000 0.437 76 G N -1.874 106.875 108.800 -0.086 0.000 2.905 76 G HA2 -0.193 3.767 3.960 0.000 0.000 0.196 76 G HA3 -0.193 3.767 3.960 0.000 0.000 0.196 76 G C 0.496 175.241 174.900 -0.259 0.000 1.044 76 G CA 0.005 44.863 45.100 -0.404 0.000 0.778 76 G HN 0.335 nan 8.290 nan 0.000 0.474 77 K N 0.562 120.884 120.400 -0.130 0.000 2.136 77 K HA 0.794 5.114 4.320 0.000 0.000 0.237 77 K C 0.521 177.088 176.600 -0.054 0.000 1.048 77 K CA 0.654 56.888 56.287 -0.089 0.000 0.880 77 K CB 0.392 32.856 32.500 -0.059 0.000 1.105 77 K HN 1.316 nan 8.250 nan 0.000 0.507 78 S N 1.466 117.145 115.700 -0.036 0.000 2.566 78 S HA 0.538 5.008 4.470 0.000 0.000 0.324 78 S C -2.571 172.028 174.600 -0.002 0.000 1.081 78 S CA -1.592 56.601 58.200 -0.012 0.000 1.105 78 S CB 0.557 63.750 63.200 -0.013 0.000 0.981 78 S HN 0.528 nan 8.310 nan 0.000 0.464 79 P HA 0.176 nan 4.420 nan 0.000 0.266 79 P C -0.956 176.354 177.300 0.017 0.000 1.193 79 P CA -0.003 63.108 63.100 0.018 0.000 0.770 79 P CB 0.348 32.069 31.700 0.035 0.000 0.836 80 K N 1.194 121.603 120.400 0.015 0.000 2.502 80 K HA 0.564 4.884 4.320 0.000 0.000 0.254 80 K C -0.064 176.551 176.600 0.024 0.000 0.947 80 K CA -0.472 55.824 56.287 0.014 0.000 0.834 80 K CB 1.509 34.010 32.500 0.002 0.000 1.112 80 K HN 0.634 nan 8.250 nan 0.000 0.427 81 G N 2.164 110.985 108.800 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 -0.030 174.899 174.900 0.048 0.000 1.065 81 G CA -0.300 44.829 45.100 0.048 0.000 0.837 81 G HN 0.553 nan 8.290 nan 0.000 0.526 82 T N -2.147 112.428 114.554 0.035 0.000 2.902 82 T HA 0.471 4.821 4.350 0.000 0.000 0.280 82 T C -1.505 173.214 174.700 0.032 0.000 0.992 82 T CA -1.623 60.497 62.100 0.033 0.000 1.015 82 T CB 2.399 71.281 68.868 0.025 0.000 1.044 82 T HN -0.171 nan 8.240 nan 0.000 0.520 83 P HA -0.059 nan 4.420 nan 0.000 0.218 83 P C 1.676 178.989 177.300 0.023 0.000 1.146 83 P CA 1.260 64.378 63.100 0.031 0.000 0.813 83 P CB -0.325 31.395 31.700 0.033 0.000 0.778 84 G N 0.326 109.136 108.800 0.018 0.000 2.556 84 G HA2 -0.216 3.744 3.960 0.000 0.000 0.215 84 G HA3 -0.216 3.744 3.960 0.000 0.000 0.215 84 G C 1.698 176.600 174.900 0.002 0.000 1.258 84 G CA 1.085 46.191 45.100 0.009 0.000 0.811 84 G HN 0.283 nan 8.290 nan 0.000 0.557 85 A N 0.720 123.541 122.820 0.002 0.000 1.954 85 A HA -0.236 4.084 4.320 0.000 0.000 0.222 85 A C 2.403 179.979 177.584 -0.014 0.000 1.199 85 A CA 2.083 54.116 52.037 -0.007 0.000 0.657 85 A CB -0.590 18.410 19.000 -0.001 0.000 0.823 85 A HN 0.632 nan 8.150 nan 0.000 0.463 86 I N -1.242 119.329 120.570 0.001 0.000 2.142 86 I HA -0.208 3.962 4.170 0.000 0.000 0.240 86 I C 2.183 178.294 176.117 -0.010 0.000 1.078 86 I CA 2.171 63.474 61.300 0.004 0.000 1.343 86 I CB -0.171 37.847 38.000 0.031 0.000 1.046 86 I HN 0.330 nan 8.210 nan 0.000 0.405 87 I N 1.369 121.941 120.570 0.003 0.000 2.657 87 I HA -0.300 3.870 4.170 0.000 0.000 0.261 87 I C 2.227 178.319 176.117 -0.041 0.000 1.212 87 I CA 1.659 62.959 61.300 -0.001 0.000 1.453 87 I CB -0.715 37.293 38.000 0.012 0.000 1.092 87 I HN 0.300 nan 8.210 nan 0.000 0.452 88 K N -0.153 120.217 120.400 -0.050 0.000 2.078 88 K HA -0.081 4.239 4.320 0.000 0.000 0.203 88 K C 1.702 178.237 176.600 -0.109 0.000 1.043 88 K CA 1.042 57.289 56.287 -0.067 0.000 0.960 88 K CB -0.153 32.318 32.500 -0.048 0.000 0.761 88 K HN 0.193 nan 8.250 nan 0.000 0.448 89 D N 1.562 121.894 120.400 -0.114 0.000 2.263 89 D HA -0.123 4.517 4.640 0.000 0.000 0.208 89 D C 0.582 176.722 176.300 -0.267 0.000 0.971 89 D CA 0.758 54.665 54.000 -0.154 0.000 0.867 89 D CB -0.050 40.677 40.800 -0.122 0.000 0.929 89 D HN 0.375 nan 8.370 nan 0.000 0.492 90 R N 0.781 121.083 120.500 -0.330 0.000 2.582 90 R HA 0.251 4.591 4.340 0.000 0.000 0.271 90 R C 0.164 176.049 176.300 -0.692 0.000 1.078 90 R CA 0.026 55.711 56.100 -0.692 0.000 1.127 90 R CB 0.166 30.072 30.300 -0.657 0.000 1.038 90 R HN -0.149 nan 8.270 nan 0.000 0.500 91 T N -0.626 113.312 114.554 -1.027 0.000 3.393 91 T HA 0.359 4.709 4.350 0.000 0.000 0.255 91 T C -0.911 173.611 174.700 -0.297 0.000 1.008 91 T CA -0.801 60.984 62.100 -0.525 0.000 1.053 91 T CB -0.656 68.004 68.868 -0.347 0.000 1.120 91 T HN 0.746 nan 8.240 nan 0.000 0.538 92 W N -0.732 120.572 121.300 0.007 0.000 2.874 92 W HA 0.743 5.403 4.660 0.000 0.000 0.403 92 W C -1.908 174.622 176.519 0.019 0.000 1.144 92 W CA -1.112 56.244 57.345 0.018 0.000 1.175 92 W CB 0.096 29.573 29.460 0.028 0.000 1.483 92 W HN -0.152 nan 8.180 nan 0.000 0.591 93 D N 1.588 122.218 120.400 0.384 0.000 2.308 93 D HA 0.184 4.824 4.640 0.000 0.000 0.242 93 D C -0.629 175.801 176.300 0.216 0.000 1.059 93 D CA -0.256 53.884 54.000 0.234 0.000 0.830 93 D CB 1.542 42.423 40.800 0.135 0.000 1.161 93 D HN 0.429 nan 8.370 nan 0.000 0.494 94 D N 0.576 121.094 120.400 0.198 0.000 2.548 94 D HA -0.170 4.470 4.640 0.000 0.000 0.231 94 D C 0.117 176.490 176.300 0.122 0.000 1.142 94 D CA 0.001 54.084 54.000 0.139 0.000 0.866 94 D CB 0.204 41.063 40.800 0.098 0.000 1.190 94 D HN 0.233 nan 8.370 nan 0.000 0.469 95 Y N 2.091 122.368 120.300 -0.038 0.000 2.914 95 Y HA -0.214 4.336 4.550 0.000 0.000 0.381 95 Y C 1.173 177.096 175.900 0.040 0.000 1.223 95 Y CA 0.619 58.722 58.100 0.005 0.000 1.612 95 Y CB 0.081 38.557 38.460 0.027 0.000 1.092 95 Y HN 0.490 nan 8.280 nan 0.000 0.549 96 S N 2.694 118.278 115.700 -0.193 0.000 2.558 96 S HA 0.081 4.551 4.470 0.000 0.000 0.217 96 S C 0.223 174.732 174.600 -0.152 0.000 0.975 96 S CA 0.108 58.232 58.200 -0.127 0.000 0.912 96 S CB 0.050 63.188 63.200 -0.104 0.000 0.776 96 S HN 0.352 nan 8.310 nan 0.000 0.526 97 V N 3.484 123.184 119.914 -0.356 0.000 2.498 97 V HA 0.261 4.381 4.120 0.000 0.000 0.279 97 V C 0.493 176.726 176.094 0.232 0.000 1.048 97 V CA -0.410 61.787 62.300 -0.172 0.000 0.967 97 V CB 0.917 32.495 31.823 -0.409 0.000 0.988 97 V HN 0.234 nan 8.190 nan 0.000 0.473 98 E N 3.464 123.767 120.200 0.172 0.000 3.362 98 E HA 0.308 4.658 4.350 0.000 0.000 0.253 98 E C 0.290 177.023 176.600 0.222 0.000 0.962 98 E CA -1.045 55.489 56.400 0.223 0.000 1.399 98 E CB 0.423 30.199 29.700 0.126 0.000 1.668 98 E HN 0.565 nan 8.360 nan 0.000 0.563 99 R N 1.485 122.072 120.500 0.145 0.000 2.446 99 R HA 0.015 4.355 4.340 0.000 0.000 0.314 99 R C -0.541 175.824 176.300 0.109 0.000 1.003 99 R CA 0.685 56.871 56.100 0.144 0.000 1.018 99 R CB 0.170 30.506 30.300 0.059 0.000 0.945 99 R HN 0.358 nan 8.270 nan 0.000 0.419 100 D N 1.588 122.084 120.400 0.159 0.000 2.752 100 D HA 0.146 4.786 4.640 0.000 0.000 0.313 100 D C -0.600 175.731 176.300 0.052 0.000 1.225 100 D CA -0.227 53.770 54.000 -0.006 0.000 0.976 100 D CB 1.966 42.636 40.800 -0.216 0.000 1.443 100 D HN 0.645 nan 8.370 nan 0.000 0.515 101 T N -1.580 112.975 114.554 0.001 0.000 2.748 101 T HA 0.185 4.535 4.350 0.000 0.000 0.304 101 T C 1.752 176.528 174.700 0.126 0.000 1.041 101 T CA -0.320 61.812 62.100 0.054 0.000 1.033 101 T CB 0.461 69.343 68.868 0.023 0.000 0.995 101 T HN 0.102 nan 8.240 nan 0.000 0.536 102 V N 1.605 121.603 119.914 0.140 0.000 2.237 102 V HA -0.177 3.943 4.120 0.000 0.000 0.245 102 V C 3.090 179.258 176.094 0.124 0.000 1.046 102 V CA 1.700 64.099 62.300 0.164 0.000 1.007 102 V CB -1.103 30.799 31.823 0.131 0.000 0.638 102 V HN 0.796 nan 8.190 nan 0.000 0.445 103 Q N 0.424 120.272 119.800 0.079 0.000 2.047 103 Q HA -0.308 4.032 4.340 0.000 0.000 0.211 103 Q C 2.438 178.462 176.000 0.040 0.000 1.005 103 Q CA 2.480 58.316 55.803 0.054 0.000 0.866 103 Q CB -1.260 27.498 28.738 0.034 0.000 0.938 103 Q HN 0.649 nan 8.270 nan 0.000 0.414 104 A N 1.839 124.657 122.820 -0.002 0.000 1.852 104 A HA -0.287 4.033 4.320 0.000 0.000 0.217 104 A C 1.980 179.544 177.584 -0.034 0.000 1.215 104 A CA 2.072 54.063 52.037 -0.076 0.000 0.641 104 A CB -1.199 17.681 19.000 -0.200 0.000 0.838 104 A HN 0.471 nan 8.150 nan 0.000 0.450 105 H N -0.309 118.838 119.070 0.129 0.000 2.265 105 H HA -0.129 4.428 4.556 0.000 0.000 0.295 105 H C 2.240 177.681 175.328 0.188 0.000 1.084 105 H CA 1.856 58.051 56.048 0.246 0.000 1.261 105 H CB -0.811 29.098 29.762 0.245 0.000 1.360 105 H HN 0.425 nan 8.280 nan 0.000 0.487 106 L N 0.229 121.582 121.223 0.217 0.000 2.021 106 L HA -0.275 4.065 4.340 0.000 0.000 0.215 106 L C 2.952 179.876 176.870 0.090 0.000 1.074 106 L CA 1.292 56.185 54.840 0.087 0.000 0.760 106 L CB -0.640 41.417 42.059 -0.003 0.000 0.889 106 L HN 0.262 nan 8.230 nan 0.000 0.433 107 A N -0.197 122.675 122.820 0.086 0.000 1.858 107 A HA -0.202 4.118 4.320 0.000 0.000 0.216 107 A C 2.534 180.181 177.584 0.105 0.000 1.190 107 A CA 1.949 54.029 52.037 0.071 0.000 0.617 107 A CB -0.858 18.169 19.000 0.044 0.000 0.827 107 A HN 0.432 nan 8.150 nan 0.000 0.443 108 A N -0.917 121.986 122.820 0.138 0.000 1.908 108 A HA -0.067 4.253 4.320 0.000 0.000 0.218 108 A C 2.124 179.885 177.584 0.296 0.000 1.181 108 A CA 1.799 53.947 52.037 0.184 0.000 0.627 108 A CB -0.594 18.498 19.000 0.154 0.000 0.818 108 A HN 0.520 nan 8.150 nan 0.000 0.445 109 L N 0.185 121.604 121.223 0.328 0.000 2.093 109 L HA -0.147 4.193 4.340 0.000 0.000 0.208 109 L C 2.056 179.070 176.870 0.239 0.000 1.085 109 L CA 2.344 57.352 54.840 0.281 0.000 0.755 109 L CB -0.606 41.571 42.059 0.198 0.000 0.904 109 L HN 0.519 nan 8.230 nan 0.000 0.435 110 D N -0.593 119.897 120.400 0.151 0.000 2.127 110 D HA -0.249 4.391 4.640 0.000 0.000 0.190 110 D C 2.060 178.462 176.300 0.171 0.000 1.000 110 D CA 1.850 55.923 54.000 0.121 0.000 0.839 110 D CB -0.100 40.748 40.800 0.080 0.000 0.955 110 D HN 0.200 nan 8.370 nan 0.000 0.446 111 L N 0.099 121.409 121.223 0.144 0.000 2.046 111 L HA -0.126 4.215 4.340 0.000 0.000 0.208 111 L C 2.739 179.677 176.870 0.113 0.000 1.077 111 L CA 0.873 55.785 54.840 0.120 0.000 0.747 111 L CB -1.013 41.102 42.059 0.094 0.000 0.896 111 L HN 0.047 nan 8.230 nan 0.000 0.432 112 V N -1.852 118.139 119.914 0.127 0.000 2.332 112 V HA -0.330 3.790 4.120 0.000 0.000 0.248 112 V C 2.289 178.384 176.094 0.001 0.000 1.055 112 V CA 1.670 63.973 62.300 0.004 0.000 1.038 112 V CB -0.964 30.874 31.823 0.024 0.000 0.651 112 V HN 0.305 nan 8.190 nan 0.000 0.450 113 Y N 0.999 121.314 120.300 0.023 0.000 2.293 113 Y HA -0.134 4.416 4.550 0.000 0.000 0.291 113 Y C 2.465 178.407 175.900 0.070 0.000 1.137 113 Y CA 1.397 59.537 58.100 0.067 0.000 1.202 113 Y CB -0.693 37.850 38.460 0.138 0.000 0.990 113 Y HN 0.303 nan 8.280 nan 0.000 0.537 114 N N -0.403 118.411 118.700 0.191 0.000 2.043 114 N HA -0.158 4.582 4.740 0.000 0.000 0.193 114 N C 2.180 177.751 175.510 0.102 0.000 1.037 114 N CA 1.707 54.838 53.050 0.135 0.000 0.851 114 N CB -1.003 37.552 38.487 0.113 0.000 1.027 114 N HN 0.368 nan 8.380 nan 0.000 0.422 115 G N -0.428 108.420 108.800 0.079 0.000 2.509 115 G HA2 -0.110 3.850 3.960 0.000 0.000 0.218 115 G HA3 -0.110 3.850 3.960 0.000 0.000 0.218 115 G C 1.406 176.377 174.900 0.119 0.000 1.124 115 G CA 0.637 45.803 45.100 0.111 0.000 0.776 115 G HN 0.199 nan 8.290 nan 0.000 0.547 116 V N 0.630 120.557 119.914 0.022 0.000 2.685 116 V HA 0.073 4.193 4.120 0.000 0.000 0.244 116 V C 2.640 178.768 176.094 0.057 0.000 1.054 116 V CA 0.707 63.017 62.300 0.016 0.000 1.076 116 V CB -0.117 31.608 31.823 -0.164 0.000 0.725 116 V HN 0.352 nan 8.190 nan 0.000 0.467 117 I N 0.024 120.637 120.570 0.072 0.000 2.315 117 I HA -0.192 3.978 4.170 0.000 0.000 0.248 117 I C 2.512 178.675 176.117 0.076 0.000 1.117 117 I CA 1.536 62.892 61.300 0.093 0.000 1.404 117 I CB -0.270 37.806 38.000 0.127 0.000 1.071 117 I HN 0.373 nan 8.210 nan 0.000 0.419 118 E N 1.313 121.561 120.200 0.080 0.000 2.017 118 E HA -0.264 4.086 4.350 0.000 0.000 0.193 118 E C 1.681 178.316 176.600 0.057 0.000 0.997 118 E CA 1.819 58.259 56.400 0.068 0.000 0.804 118 E CB 0.040 29.786 29.700 0.076 0.000 0.757 118 E HN 0.357 nan 8.360 nan 0.000 0.448 119 D N -0.615 119.829 120.400 0.073 0.000 2.190 119 D HA -0.153 4.487 4.640 0.000 0.000 0.200 119 D C 1.801 178.114 176.300 0.022 0.000 0.992 119 D CA 1.580 55.611 54.000 0.052 0.000 0.854 119 D CB -0.144 40.707 40.800 0.084 0.000 0.936 119 D HN 0.144 nan 8.370 nan 0.000 0.462 120 T N 0.057 114.630 114.554 0.031 0.000 2.668 120 T HA -0.083 4.267 4.350 0.000 0.000 0.262 120 T C 1.905 176.607 174.700 0.004 0.000 1.045 120 T CA 0.621 62.728 62.100 0.013 0.000 1.152 120 T CB -0.009 68.884 68.868 0.042 0.000 0.864 120 T HN 0.051 nan 8.240 nan 0.000 0.419 121 R N 1.341 121.852 120.500 0.018 0.000 2.133 121 R HA -0.169 4.171 4.340 0.000 0.000 0.245 121 R C 2.902 179.203 176.300 0.002 0.000 1.137 121 R CA 2.298 58.405 56.100 0.012 0.000 0.947 121 R CB -1.000 29.313 30.300 0.022 0.000 0.865 121 R HN 0.518 nan 8.270 nan 0.000 0.437 122 K N 0.672 121.075 120.400 0.005 0.000 2.032 122 K HA -0.099 4.221 4.320 0.000 0.000 0.209 122 K C 2.247 178.840 176.600 -0.013 0.000 1.048 122 K CA 2.007 58.293 56.287 -0.002 0.000 0.927 122 K CB -1.068 31.434 32.500 0.002 0.000 0.712 122 K HN 0.241 nan 8.250 nan 0.000 0.441 123 S N 0.374 116.062 115.700 -0.019 0.000 2.440 123 S HA -0.015 4.455 4.470 0.000 0.000 0.238 123 S C 1.942 176.521 174.600 -0.035 0.000 1.010 123 S CA 1.239 59.420 58.200 -0.033 0.000 0.972 123 S CB -0.445 62.727 63.200 -0.047 0.000 0.774 123 S HN 0.500 nan 8.310 nan 0.000 0.501 124 I N 0.748 121.300 120.570 -0.030 0.000 2.188 124 I HA -0.110 4.060 4.170 0.000 0.000 0.237 124 I C 2.616 178.719 176.117 -0.023 0.000 1.073 124 I CA 1.136 62.416 61.300 -0.032 0.000 1.359 124 I CB -0.448 37.536 38.000 -0.028 0.000 1.083 124 I HN 0.207 nan 8.210 nan 0.000 0.412 125 E N 1.585 121.775 120.200 -0.016 0.000 2.114 125 E HA -0.302 4.048 4.350 0.000 0.000 0.199 125 E C 2.088 178.679 176.600 -0.014 0.000 1.008 125 E CA 1.716 58.109 56.400 -0.013 0.000 0.810 125 E CB -0.104 29.591 29.700 -0.008 0.000 0.739 125 E HN 0.181 nan 8.360 nan 0.000 0.456 126 K N -0.525 119.865 120.400 -0.017 0.000 2.283 126 K HA -0.052 4.268 4.320 0.000 0.000 0.202 126 K C 1.834 178.422 176.600 -0.019 0.000 1.048 126 K CA 0.808 57.084 56.287 -0.018 0.000 0.948 126 K CB 0.010 32.498 32.500 -0.020 0.000 0.742 126 K HN 0.213 nan 8.250 nan 0.000 0.458 127 L N 0.021 121.231 121.223 -0.022 0.000 2.270 127 L HA -0.040 4.300 4.340 0.000 0.000 0.210 127 L C 2.078 178.937 176.870 -0.018 0.000 1.104 127 L CA 0.534 55.360 54.840 -0.023 0.000 0.804 127 L CB -0.125 41.916 42.059 -0.030 0.000 0.937 127 L HN 0.229 nan 8.230 nan 0.000 0.450 128 E N 0.374 120.564 120.200 -0.016 0.000 2.333 128 E HA -0.254 4.096 4.350 0.000 0.000 0.200 128 E C 1.155 177.749 176.600 -0.010 0.000 1.010 128 E CA 1.318 57.710 56.400 -0.013 0.000 0.841 128 E CB 0.190 29.883 29.700 -0.011 0.000 0.757 128 E HN 0.458 nan 8.360 nan 0.000 0.508 129 D N -0.866 119.528 120.400 -0.011 0.000 2.388 129 D HA 0.035 4.675 4.640 0.000 0.000 0.208 129 D C 1.696 177.990 176.300 -0.009 0.000 1.035 129 D CA 0.205 54.200 54.000 -0.009 0.000 0.875 129 D CB 0.344 41.138 40.800 -0.009 0.000 0.984 129 D HN 0.263 nan 8.370 nan 0.000 0.508 130 L N 0.103 121.320 121.223 -0.011 0.000 2.129 130 L HA 0.101 4.441 4.340 0.000 0.000 0.200 130 L C 0.583 177.448 176.870 -0.008 0.000 1.159 130 L CA 0.602 55.436 54.840 -0.010 0.000 0.795 130 L CB -0.017 42.034 42.059 -0.014 0.000 0.951 130 L HN -0.153 nan 8.230 nan 0.000 0.463 131 D N -1.088 119.307 120.400 -0.009 0.000 2.620 131 D HA 0.270 4.910 4.640 0.000 0.000 0.252 131 D C 0.482 176.777 176.300 -0.009 0.000 1.207 131 D CA -0.300 53.697 54.000 -0.006 0.000 0.884 131 D CB 1.520 42.318 40.800 -0.003 0.000 1.262 131 D HN 0.048 nan 8.370 nan 0.000 0.552 132 L N 2.875 124.095 121.223 -0.006 0.000 2.131 132 L HA -0.101 4.239 4.340 0.000 0.000 0.210 132 L C 2.097 178.962 176.870 -0.008 0.000 1.092 132 L CA 0.674 55.510 54.840 -0.008 0.000 0.759 132 L CB -0.138 41.919 42.059 -0.004 0.000 0.903 132 L HN 0.417 nan 8.230 nan 0.000 0.435 133 V N -1.277 118.635 119.914 -0.003 0.000 2.244 133 V HA -0.260 3.860 4.120 0.000 0.000 0.244 133 V C 2.298 178.388 176.094 -0.008 0.000 1.042 133 V CA 2.014 64.314 62.300 0.000 0.000 1.006 133 V CB -0.524 31.304 31.823 0.009 0.000 0.641 133 V HN 0.358 nan 8.190 nan 0.000 0.446 134 S N -0.911 114.784 115.700 -0.010 0.000 2.571 134 S HA -0.204 4.266 4.470 0.000 0.000 0.245 134 S C 1.687 176.259 174.600 -0.047 0.000 0.976 134 S CA 1.171 59.358 58.200 -0.023 0.000 0.954 134 S CB -0.264 62.925 63.200 -0.017 0.000 0.756 134 S HN 0.653 nan 8.310 nan 0.000 0.535 135 Q N 0.864 120.641 119.800 -0.039 0.000 2.252 135 Q HA -0.035 4.305 4.340 0.000 0.000 0.195 135 Q C 1.642 177.608 176.000 -0.056 0.000 0.974 135 Q CA 0.706 56.479 55.803 -0.049 0.000 0.846 135 Q CB -0.214 28.505 28.738 -0.032 0.000 0.943 135 Q HN 0.361 nan 8.270 nan 0.000 0.516 136 D N 0.639 121.019 120.400 -0.033 0.000 2.203 136 D HA -0.227 4.413 4.640 0.000 0.000 0.199 136 D C 1.969 178.245 176.300 -0.039 0.000 0.997 136 D CA 1.155 55.141 54.000 -0.023 0.000 0.863 136 D CB -0.134 40.663 40.800 -0.004 0.000 0.928 136 D HN 0.278 nan 8.370 nan 0.000 0.458 137 L N -0.399 120.789 121.223 -0.059 0.000 1.961 137 L HA -0.158 4.182 4.340 0.000 0.000 0.210 137 L C 2.252 178.922 176.870 -0.333 0.000 1.072 137 L CA 1.024 55.801 54.840 -0.104 0.000 0.749 137 L CB -0.330 41.686 42.059 -0.072 0.000 0.889 137 L HN 0.155 nan 8.230 nan 0.000 0.432 138 L N -0.046 120.977 121.223 -0.334 0.000 2.079 138 L HA -0.270 4.070 4.340 0.000 0.000 0.210 138 L C 2.515 179.233 176.870 -0.253 0.000 1.081 138 L CA 1.840 56.435 54.840 -0.408 0.000 0.752 138 L CB -0.872 41.062 42.059 -0.208 0.000 0.896 138 L HN 0.417 nan 8.230 nan 0.000 0.433 139 I N -0.377 120.112 120.570 -0.134 0.000 2.076 139 I HA -0.341 3.829 4.170 0.000 0.000 0.237 139 I C 2.750 178.850 176.117 -0.027 0.000 1.059 139 I CA 1.327 62.592 61.300 -0.058 0.000 1.317 139 I CB -0.531 37.450 38.000 -0.032 0.000 1.037 139 I HN 0.220 nan 8.210 nan 0.000 0.398 140 A N 0.485 123.304 122.820 -0.001 0.000 1.923 140 A HA -0.352 3.968 4.320 0.000 0.000 0.222 140 A C 2.099 179.741 177.584 0.096 0.000 1.258 140 A CA 2.539 54.622 52.037 0.076 0.000 0.670 140 A CB -1.768 17.318 19.000 0.143 0.000 0.834 140 A HN 0.594 nan 8.150 nan 0.000 0.470 141 H N -0.947 117.985 119.070 -0.229 0.000 2.319 141 H HA -0.119 4.437 4.556 0.000 0.000 0.297 141 H C 2.609 177.812 175.328 -0.208 0.000 1.097 141 H CA 0.845 56.580 56.048 -0.521 0.000 1.285 141 H CB -0.212 29.115 29.762 -0.725 0.000 1.368 141 H HN 0.616 nan 8.280 nan 0.000 0.495 142 A N 1.291 124.133 122.820 0.037 0.000 1.884 142 A HA -0.237 4.083 4.320 0.000 0.000 0.219 142 A C 2.767 180.393 177.584 0.071 0.000 1.197 142 A CA 1.903 53.973 52.037 0.055 0.000 0.637 142 A CB -1.538 17.482 19.000 0.032 0.000 0.827 142 A HN 0.543 nan 8.150 nan 0.000 0.450 143 G N -0.957 107.877 108.800 0.056 0.000 2.513 143 G HA2 -0.324 3.636 3.960 0.000 0.000 0.219 143 G HA3 -0.324 3.636 3.960 0.000 0.000 0.219 143 G C 1.514 176.468 174.900 0.089 0.000 1.160 143 G CA 1.623 46.758 45.100 0.057 0.000 0.767 143 G HN 0.575 nan 8.290 nan 0.000 0.571 144 E N -0.645 119.632 120.200 0.128 0.000 2.122 144 E HA 0.084 4.434 4.350 0.000 0.000 0.190 144 E C 2.583 179.333 176.600 0.249 0.000 0.977 144 E CA -0.066 56.447 56.400 0.188 0.000 0.820 144 E CB -0.176 29.668 29.700 0.239 0.000 0.770 144 E HN 0.189 nan 8.360 nan 0.000 0.462 145 L N 1.185 122.544 121.223 0.227 0.000 1.970 145 L HA -0.200 4.140 4.340 0.000 0.000 0.212 145 L C 2.082 179.187 176.870 0.390 0.000 1.071 145 L CA 1.945 56.987 54.840 0.337 0.000 0.751 145 L CB -1.284 40.906 42.059 0.218 0.000 0.889 145 L HN 0.273 nan 8.230 nan 0.000 0.432 146 E N -0.586 119.763 120.200 0.247 0.000 2.070 146 E HA -0.276 4.074 4.350 0.000 0.000 0.197 146 E C 2.226 178.926 176.600 0.167 0.000 1.004 146 E CA 1.463 57.980 56.400 0.195 0.000 0.805 146 E CB -0.086 29.678 29.700 0.106 0.000 0.744 146 E HN 0.327 nan 8.360 nan 0.000 0.451 147 K N 0.524 121.002 120.400 0.130 0.000 1.991 147 K HA -0.205 4.115 4.320 0.000 0.000 0.212 147 K C 2.123 178.774 176.600 0.086 0.000 1.049 147 K CA 1.459 57.780 56.287 0.056 0.000 0.932 147 K CB -0.353 32.161 32.500 0.024 0.000 0.717 147 K HN 0.092 nan 8.250 nan 0.000 0.441 148 F N 2.292 122.289 119.950 0.079 0.000 2.120 148 F HA -0.292 4.235 4.527 0.000 0.000 0.300 148 F C 2.649 178.451 175.800 0.004 0.000 1.095 148 F CA 2.152 60.238 58.000 0.144 0.000 1.249 148 F CB -0.371 38.710 39.000 0.136 0.000 0.995 148 F HN 0.263 nan 8.300 nan 0.000 0.480 149 Q N -0.442 119.381 119.800 0.039 0.000 2.077 149 Q HA -0.320 4.020 4.340 0.000 0.000 0.206 149 Q C 2.195 178.133 176.000 -0.103 0.000 0.989 149 Q CA 2.400 58.129 55.803 -0.122 0.000 0.853 149 Q CB -0.874 27.936 28.738 0.120 0.000 0.907 149 Q HN 0.666 nan 8.270 nan 0.000 0.418 150 W N 0.635 121.818 121.300 -0.195 0.000 2.302 150 W HA -0.296 4.364 4.660 0.000 0.000 0.320 150 W C 1.570 177.984 176.519 -0.174 0.000 1.241 150 W CA 2.004 59.231 57.345 -0.197 0.000 1.264 150 W CB -0.870 28.429 29.460 -0.269 0.000 1.154 150 W HN 0.237 nan 8.180 nan 0.000 0.483 151 F N 0.359 120.067 119.950 -0.402 0.000 2.065 151 F HA -0.301 4.226 4.527 0.000 0.000 0.298 151 F C 2.485 177.977 175.800 -0.512 0.000 1.112 151 F CA 2.205 59.832 58.000 -0.621 0.000 1.212 151 F CB -1.570 37.072 39.000 -0.596 0.000 0.975 151 F HN -0.246 nan 8.300 nan 0.000 0.476 152 V N 0.169 119.822 119.914 -0.435 0.000 2.231 152 V HA -0.346 3.774 4.120 0.000 0.000 0.248 152 V C 2.458 178.453 176.094 -0.165 0.000 1.054 152 V CA 2.261 64.329 62.300 -0.387 0.000 1.015 152 V CB -0.793 30.791 31.823 -0.397 0.000 0.638 152 V HN 0.248 nan 8.190 nan 0.000 0.444 153 R N 0.258 120.673 120.500 -0.143 0.000 2.083 153 R HA -0.153 4.187 4.340 0.000 0.000 0.237 153 R C 2.402 178.648 176.300 -0.089 0.000 1.137 153 R CA 1.531 57.590 56.100 -0.068 0.000 0.951 153 R CB -0.771 29.525 30.300 -0.006 0.000 0.851 153 R HN 0.544 nan 8.270 nan 0.000 0.434 154 A N 0.490 123.165 122.820 -0.243 0.000 2.139 154 A HA -0.197 4.123 4.320 0.000 0.000 0.221 154 A C 1.263 178.732 177.584 -0.192 0.000 1.159 154 A CA 1.537 53.399 52.037 -0.291 0.000 0.662 154 A CB -0.589 18.030 19.000 -0.634 0.000 0.796 154 A HN 0.367 nan 8.150 nan 0.000 0.463 155 H N -1.256 117.701 119.070 -0.189 0.000 2.551 155 H HA 0.284 4.840 4.556 0.000 0.000 0.266 155 H C 1.275 176.557 175.328 -0.077 0.000 0.977 155 H CA 0.933 56.905 56.048 -0.126 0.000 1.163 155 H CB 0.124 29.812 29.762 -0.124 0.000 1.381 155 H HN 0.450 nan 8.280 nan 0.000 0.581 156 L N -0.697 120.543 121.223 0.029 0.000 2.817 156 L HA 0.208 4.548 4.340 0.000 0.000 0.248 156 L C 0.549 177.422 176.870 0.004 0.000 1.133 156 L CA -0.021 54.831 54.840 0.020 0.000 0.935 156 L CB 0.482 42.556 42.059 0.025 0.000 1.266 156 L HN 0.123 nan 8.230 nan 0.000 0.535 157 E N 0.198 120.391 120.200 -0.011 0.000 2.397 157 E HA 0.155 4.505 4.350 0.000 0.000 0.254 157 E C 0.049 176.645 176.600 -0.006 0.000 1.231 157 E CA -0.050 56.347 56.400 -0.004 0.000 0.954 157 E CB 1.253 30.953 29.700 -0.001 0.000 1.024 157 E HN 0.008 nan 8.360 nan 0.000 0.481 158 S N -0.686 115.015 115.700 0.002 0.000 2.638 158 S HA 0.405 4.875 4.470 0.000 0.000 0.256 158 S C 0.774 175.375 174.600 0.001 0.000 1.089 158 S CA 0.227 58.427 58.200 0.001 0.000 1.020 158 S CB 0.686 63.889 63.200 0.006 0.000 1.252 158 S HN 0.519 nan 8.310 nan 0.000 0.542 159 A N -0.590 122.232 122.820 0.003 0.000 2.235 159 A HA 0.529 4.849 4.320 0.000 0.000 0.208 159 A C 0.920 178.509 177.584 0.009 0.000 1.172 159 A CA 0.966 53.005 52.037 0.004 0.000 0.786 159 A CB -1.186 17.816 19.000 0.003 0.000 0.804 159 A HN 1.264 nan 8.150 nan 0.000 0.479 160 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