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_I 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 0.000 174.566 174.600 -0.056 0.000 1.055 3 S CA 0.000 58.138 58.200 -0.103 0.000 1.107 3 S CB 0.000 63.181 63.200 -0.032 0.000 0.593 4 F N 0.035 119.986 119.950 0.001 0.000 2.362 4 F HA 0.977 5.504 4.527 -0.000 0.000 0.340 4 F C 0.283 176.083 175.800 0.001 0.000 1.088 4 F CA -0.505 57.496 58.000 0.001 0.000 1.096 4 F CB 0.539 39.540 39.000 0.002 0.000 1.486 4 F HN 0.191 nan 8.300 nan 0.000 0.500 5 T N -0.197 114.609 114.554 0.420 0.000 2.886 5 T HA 0.362 4.712 4.350 -0.000 0.000 0.341 5 T C -1.473 173.352 174.700 0.209 0.000 1.839 5 T CA -0.817 61.431 62.100 0.246 0.000 1.052 5 T CB 0.487 69.398 68.868 0.072 0.000 1.715 5 T HN 0.650 nan 8.240 nan 0.000 0.504 6 I N 3.916 124.575 120.570 0.148 0.000 2.821 6 I HA 0.185 4.355 4.170 -0.000 0.000 0.294 6 I C -1.915 174.240 176.117 0.062 0.000 1.210 6 I CA -1.093 60.261 61.300 0.091 0.000 1.430 6 I CB 0.245 38.284 38.000 0.065 0.000 1.356 6 I HN 0.398 nan 8.210 nan 0.000 0.563 7 P HA 0.196 nan 4.420 nan 0.000 0.263 7 P C 0.673 177.987 177.300 0.024 0.000 1.345 7 P CA 0.471 63.591 63.100 0.033 0.000 1.119 7 P CB 0.180 31.893 31.700 0.022 0.000 1.363 8 G N 1.963 110.777 108.800 0.024 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 -0.439 174.470 174.900 0.015 0.000 0.973 8 G CA -0.521 44.589 45.100 0.017 0.000 0.807 8 G HN 0.389 nan 8.290 nan 0.000 0.573 9 L N 2.663 123.898 121.223 0.019 0.000 2.362 9 L HA 0.576 4.916 4.340 -0.000 0.000 0.275 9 L C 0.717 177.594 176.870 0.012 0.000 0.998 9 L CA -0.896 53.952 54.840 0.014 0.000 0.820 9 L CB 2.085 44.154 42.059 0.017 0.000 1.270 9 L HN 0.310 nan 8.230 nan 0.000 0.415 10 S N -0.222 115.481 115.700 0.005 0.000 2.533 10 S HA 0.033 4.503 4.470 -0.000 0.000 0.282 10 S C 0.470 175.069 174.600 -0.003 0.000 1.304 10 S CA -0.681 57.520 58.200 0.001 0.000 1.063 10 S CB 0.937 64.136 63.200 -0.002 0.000 0.881 10 S HN 0.608 nan 8.310 nan 0.000 0.493 11 D N 1.139 121.536 120.400 -0.005 0.000 2.362 11 D HA -0.124 4.516 4.640 -0.000 0.000 0.215 11 D C 1.665 177.952 176.300 -0.020 0.000 0.978 11 D CA 1.097 55.088 54.000 -0.015 0.000 0.921 11 D CB 0.116 40.906 40.800 -0.018 0.000 0.895 11 D HN 0.531 nan 8.370 nan 0.000 0.494 12 K N 0.941 121.332 120.400 -0.016 0.000 2.121 12 K HA 0.019 4.339 4.320 -0.000 0.000 0.203 12 K C 1.656 178.246 176.600 -0.017 0.000 1.041 12 K CA 0.668 56.945 56.287 -0.018 0.000 0.969 12 K CB 0.098 32.589 32.500 -0.015 0.000 0.799 12 K HN -0.028 nan 8.250 nan 0.000 0.456 13 K N 0.734 121.126 120.400 -0.013 0.000 2.063 13 K HA -0.110 4.210 4.320 -0.000 0.000 0.208 13 K C 2.210 178.802 176.600 -0.013 0.000 1.048 13 K CA 1.445 57.725 56.287 -0.012 0.000 0.928 13 K CB -0.198 32.297 32.500 -0.007 0.000 0.713 13 K HN 0.208 nan 8.250 nan 0.000 0.442 14 A N 0.893 123.706 122.820 -0.011 0.000 1.873 14 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 14 A C 2.235 179.806 177.584 -0.022 0.000 1.193 14 A CA 2.272 54.302 52.037 -0.012 0.000 0.629 14 A CB -0.913 18.081 19.000 -0.010 0.000 0.826 14 A HN 0.293 nan 8.150 nan 0.000 0.447 15 S N -0.791 114.891 115.700 -0.029 0.000 2.419 15 S HA -0.163 4.307 4.470 -0.000 0.000 0.233 15 S C 1.594 176.175 174.600 -0.031 0.000 1.016 15 S CA 1.585 59.764 58.200 -0.035 0.000 0.974 15 S CB -0.517 62.660 63.200 -0.038 0.000 0.786 15 S HN 0.542 nan 8.310 nan 0.000 0.492 16 D N 0.361 120.745 120.400 -0.027 0.000 2.183 16 D HA 0.002 4.642 4.640 -0.000 0.000 0.203 16 D C 1.935 178.218 176.300 -0.028 0.000 0.969 16 D CA 0.653 54.636 54.000 -0.027 0.000 0.842 16 D CB -0.172 40.614 40.800 -0.023 0.000 0.957 16 D HN 0.272 nan 8.370 nan 0.000 0.484 17 V N 1.020 120.920 119.914 -0.024 0.000 2.323 17 V HA -0.179 3.941 4.120 -0.000 0.000 0.244 17 V C 2.480 178.558 176.094 -0.027 0.000 1.041 17 V CA 1.562 63.847 62.300 -0.024 0.000 1.025 17 V CB -0.770 31.043 31.823 -0.017 0.000 0.656 17 V HN 0.161 nan 8.190 nan 0.000 0.451 18 A N 0.035 122.840 122.820 -0.025 0.000 1.859 18 A HA -0.348 3.972 4.320 -0.000 0.000 0.218 18 A C 2.077 179.641 177.584 -0.033 0.000 1.209 18 A CA 2.333 54.354 52.037 -0.025 0.000 0.639 18 A CB -0.983 17.998 19.000 -0.030 0.000 0.835 18 A HN 0.533 nan 8.150 nan 0.000 0.450 19 D N -0.458 119.920 120.400 -0.037 0.000 2.172 19 D HA -0.172 4.468 4.640 -0.000 0.000 0.196 19 D C 1.914 178.184 176.300 -0.050 0.000 0.999 19 D CA 1.360 55.334 54.000 -0.043 0.000 0.856 19 D CB -0.201 40.574 40.800 -0.041 0.000 0.934 19 D HN 0.467 nan 8.370 nan 0.000 0.453 20 L N 0.211 121.405 121.223 -0.048 0.000 2.027 20 L HA -0.135 4.205 4.340 -0.000 0.000 0.206 20 L C 2.602 179.430 176.870 -0.070 0.000 1.074 20 L CA 0.594 55.400 54.840 -0.057 0.000 0.745 20 L CB -0.177 41.852 42.059 -0.050 0.000 0.898 20 L HN 0.048 nan 8.230 nan 0.000 0.433 21 L N -1.074 120.114 121.223 -0.058 0.000 2.027 21 L HA -0.221 4.119 4.340 -0.000 0.000 0.206 21 L C 2.579 179.409 176.870 -0.067 0.000 1.074 21 L CA 0.886 55.689 54.840 -0.062 0.000 0.745 21 L CB -0.692 41.351 42.059 -0.027 0.000 0.898 21 L HN 0.280 nan 8.230 nan 0.000 0.433 22 Q N 1.114 120.885 119.800 -0.049 0.000 2.217 22 Q HA -0.280 4.060 4.340 -0.000 0.000 0.209 22 Q C 2.026 177.984 176.000 -0.069 0.000 0.988 22 Q CA 1.967 57.743 55.803 -0.044 0.000 0.878 22 Q CB -0.210 28.504 28.738 -0.039 0.000 0.909 22 Q HN 0.373 nan 8.270 nan 0.000 0.424 23 K N -0.937 119.409 120.400 -0.091 0.000 2.007 23 K HA -0.188 4.132 4.320 -0.000 0.000 0.206 23 K C 2.147 178.658 176.600 -0.149 0.000 1.047 23 K CA 1.239 57.456 56.287 -0.116 0.000 0.937 23 K CB -0.133 32.297 32.500 -0.117 0.000 0.718 23 K HN 0.158 nan 8.250 nan 0.000 0.438 24 Q N 1.329 121.015 119.800 -0.191 0.000 2.077 24 Q HA -0.201 4.139 4.340 -0.000 0.000 0.206 24 Q C 2.053 177.771 176.000 -0.469 0.000 0.989 24 Q CA 1.952 57.534 55.803 -0.368 0.000 0.853 24 Q CB -0.420 28.095 28.738 -0.372 0.000 0.907 24 Q HN 0.447 nan 8.270 nan 0.000 0.418 25 L N -0.534 120.551 121.223 -0.230 0.000 1.990 25 L HA -0.258 4.082 4.340 -0.000 0.000 0.213 25 L C 2.113 178.986 176.870 0.005 0.000 1.072 25 L CA 2.105 56.910 54.840 -0.059 0.000 0.755 25 L CB -0.493 41.580 42.059 0.024 0.000 0.889 25 L HN 0.190 nan 8.230 nan 0.000 0.432 26 S N -0.932 114.756 115.700 -0.020 0.000 2.399 26 S HA -0.182 4.288 4.470 -0.000 0.000 0.231 26 S C 1.762 176.408 174.600 0.076 0.000 1.022 26 S CA 1.641 59.852 58.200 0.019 0.000 0.983 26 S CB -0.458 62.725 63.200 -0.028 0.000 0.803 26 S HN 0.595 nan 8.310 nan 0.000 0.480 27 T N 1.175 115.753 114.554 0.039 0.000 2.708 27 T HA -0.089 4.261 4.350 -0.000 0.000 0.266 27 T C 1.443 176.275 174.700 0.221 0.000 1.037 27 T CA 1.286 63.510 62.100 0.206 0.000 1.146 27 T CB -0.486 68.443 68.868 0.102 0.000 0.865 27 T HN 0.533 nan 8.240 nan 0.000 0.435 28 Y N 1.732 122.104 120.300 0.119 0.000 2.114 28 Y HA -0.158 4.392 4.550 -0.000 0.000 0.284 28 Y C 2.861 178.813 175.900 0.086 0.000 1.143 28 Y CA 0.364 58.528 58.100 0.106 0.000 1.135 28 Y CB -0.268 38.288 38.460 0.160 0.000 0.980 28 Y HN 0.156 nan 8.280 nan 0.000 0.499 29 N N 0.579 119.429 118.700 0.250 0.000 2.094 29 N HA -0.228 4.512 4.740 -0.000 0.000 0.191 29 N C 1.334 176.695 175.510 -0.248 0.000 1.023 29 N CA 1.914 54.957 53.050 -0.012 0.000 0.857 29 N CB -0.657 37.870 38.487 0.067 0.000 1.013 29 N HN 0.466 nan 8.380 nan 0.000 0.426 30 D N 0.351 120.740 120.400 -0.018 0.000 2.077 30 D HA -0.111 4.529 4.640 -0.000 0.000 0.196 30 D C 2.078 178.307 176.300 -0.118 0.000 0.986 30 D CA 0.520 54.515 54.000 -0.009 0.000 0.829 30 D CB -0.205 40.725 40.800 0.218 0.000 0.983 30 D HN 0.033 nan 8.370 nan 0.000 0.453 31 L N 0.733 121.913 121.223 -0.071 0.000 1.965 31 L HA -0.282 4.058 4.340 -0.000 0.000 0.226 31 L C 2.400 179.202 176.870 -0.113 0.000 1.083 31 L CA 2.908 57.677 54.840 -0.119 0.000 0.790 31 L CB -1.555 40.460 42.059 -0.074 0.000 0.898 31 L HN 0.461 nan 8.230 nan 0.000 0.439 32 H N -1.527 117.504 119.070 -0.065 0.000 2.422 32 H HA -0.150 4.406 4.556 -0.000 0.000 0.298 32 H C 1.977 177.239 175.328 -0.110 0.000 1.098 32 H CA 2.060 58.041 56.048 -0.112 0.000 1.315 32 H CB -0.809 28.892 29.762 -0.102 0.000 1.382 32 H HN 0.467 nan 8.280 nan 0.000 0.523 33 L N -0.069 120.876 121.223 -0.465 0.000 2.109 33 L HA -0.098 4.242 4.340 -0.000 0.000 0.207 33 L C 2.155 178.960 176.870 -0.108 0.000 1.086 33 L CA 1.540 56.245 54.840 -0.225 0.000 0.760 33 L CB -0.286 41.625 42.059 -0.248 0.000 0.910 33 L HN 0.429 nan 8.230 nan 0.000 0.437 34 T N -0.115 114.350 114.554 -0.148 0.000 2.812 34 T HA -0.113 4.237 4.350 -0.000 0.000 0.264 34 T C 1.951 176.528 174.700 -0.205 0.000 1.042 34 T CA 0.614 62.618 62.100 -0.159 0.000 1.140 34 T CB -0.016 68.718 68.868 -0.223 0.000 0.870 34 T HN 0.041 nan 8.240 nan 0.000 0.445 35 L N 1.141 122.246 121.223 -0.197 0.000 1.990 35 L HA -0.103 4.237 4.340 -0.000 0.000 0.213 35 L C 2.480 179.177 176.870 -0.287 0.000 1.072 35 L CA 1.899 56.612 54.840 -0.212 0.000 0.755 35 L CB -1.058 40.886 42.059 -0.191 0.000 0.889 35 L HN 0.181 nan 8.230 nan 0.000 0.432 36 K N -1.097 119.086 120.400 -0.361 0.000 2.147 36 K HA -0.222 4.098 4.320 -0.000 0.000 0.205 36 K C 2.147 178.203 176.600 -0.908 0.000 1.049 36 K CA 1.100 56.954 56.287 -0.722 0.000 0.936 36 K CB -0.249 31.811 32.500 -0.734 0.000 0.722 36 K HN 0.330 nan 8.250 nan 0.000 0.446 37 H N -0.424 118.387 119.070 -0.433 0.000 2.319 37 H HA -0.106 4.450 4.556 -0.000 0.000 0.299 37 H C 1.789 177.104 175.328 -0.021 0.000 1.092 37 H CA 2.156 58.199 56.048 -0.008 0.000 1.302 37 H CB -0.288 29.520 29.762 0.076 0.000 1.373 37 H HN 0.058 nan 8.280 nan 0.000 0.497 38 V N -0.465 119.317 119.914 -0.221 0.000 2.548 38 V HA -0.152 3.968 4.120 -0.000 0.000 0.249 38 V C 2.308 178.269 176.094 -0.222 0.000 1.055 38 V CA 2.351 64.419 62.300 -0.387 0.000 1.065 38 V CB -0.880 30.681 31.823 -0.435 0.000 0.681 38 V HN 0.623 nan 8.190 nan 0.000 0.462 39 H N -0.722 118.147 119.070 -0.334 0.000 2.466 39 H HA -0.191 4.365 4.556 -0.000 0.000 0.297 39 H C 1.783 177.138 175.328 0.045 0.000 1.113 39 H CA 2.732 58.623 56.048 -0.262 0.000 1.273 39 H CB -0.195 29.229 29.762 -0.564 0.000 1.371 39 H HN 0.647 nan 8.280 nan 0.000 0.528 40 W N -0.075 121.219 121.300 -0.010 0.000 2.574 40 W HA 0.156 4.816 4.660 -0.000 0.000 0.282 40 W C 1.037 177.499 176.519 -0.095 0.000 1.197 40 W CA 0.099 57.405 57.345 -0.065 0.000 1.376 40 W CB -0.465 28.966 29.460 -0.047 0.000 1.091 40 W HN 0.239 nan 8.180 nan 0.000 0.569 41 N N 0.822 119.568 118.700 0.078 0.000 2.313 41 N HA 0.062 4.802 4.740 -0.000 0.000 0.207 41 N C -0.003 175.565 175.510 0.097 0.000 1.141 41 N CA 0.270 53.344 53.050 0.040 0.000 0.830 41 N CB 0.829 39.326 38.487 0.016 0.000 1.008 41 N HN -0.192 nan 8.380 nan 0.000 0.481 42 V N 1.464 121.421 119.914 0.072 0.000 2.607 42 V HA 0.386 4.506 4.120 -0.000 0.000 0.289 42 V C 0.425 176.592 176.094 0.121 0.000 1.053 42 V CA -0.633 61.786 62.300 0.199 0.000 0.996 42 V CB 1.564 33.530 31.823 0.238 0.000 0.995 42 V HN 0.084 nan 8.190 nan 0.000 0.476 43 V N 1.315 121.293 119.914 0.107 0.000 3.048 43 V HA 1.122 5.242 4.120 -0.000 0.000 0.303 43 V C -0.247 175.873 176.094 0.043 0.000 1.214 43 V CA 0.200 62.460 62.300 -0.066 0.000 0.984 43 V CB 1.404 33.157 31.823 -0.118 0.000 1.054 43 V HN 1.399 nan 8.190 nan 0.000 0.430 44 G N 2.869 111.689 108.800 0.032 0.000 2.333 44 G HA2 0.518 4.478 3.960 -0.000 0.000 0.288 44 G HA3 0.518 4.478 3.960 -0.000 0.000 0.288 44 G C -2.928 172.024 174.900 0.086 0.000 1.286 44 G CA 0.262 45.404 45.100 0.069 0.000 0.865 44 G HN 0.571 nan 8.290 nan 0.000 0.506 45 P HA 0.115 nan 4.420 nan 0.000 0.219 45 P C 0.791 178.149 177.300 0.096 0.000 1.154 45 P CA 0.953 64.095 63.100 0.070 0.000 0.826 45 P CB 0.117 31.844 31.700 0.044 0.000 0.795 46 N N -0.201 118.562 118.700 0.104 0.000 2.558 46 N HA 0.006 4.746 4.740 -0.000 0.000 0.281 46 N C 0.779 176.367 175.510 0.129 0.000 1.219 46 N CA -0.434 52.672 53.050 0.094 0.000 0.942 46 N CB -0.729 37.802 38.487 0.072 0.000 1.241 46 N HN 0.035 nan 8.380 nan 0.000 0.511 47 F N 2.009 121.969 119.950 0.016 0.000 2.000 47 F HA -0.182 4.345 4.527 -0.000 0.000 0.296 47 F C 1.882 177.700 175.800 0.030 0.000 1.159 47 F CA 1.252 59.258 58.000 0.010 0.000 1.183 47 F CB -0.338 38.647 39.000 -0.025 0.000 0.959 47 F HN -0.023 nan 8.300 nan 0.000 0.490 48 I N 1.408 121.628 120.570 -0.583 0.000 2.113 48 I HA -0.353 3.817 4.170 -0.000 0.000 0.242 48 I C 2.799 178.735 176.117 -0.301 0.000 1.057 48 I CA 1.879 62.824 61.300 -0.591 0.000 1.314 48 I CB -2.176 35.685 38.000 -0.231 0.000 1.022 48 I HN 0.458 nan 8.210 nan 0.000 0.408 49 G N 0.600 109.310 108.800 -0.151 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 1.783 176.610 174.900 -0.121 0.000 1.234 49 G CA 1.886 46.932 45.100 -0.090 0.000 0.788 49 G HN 0.318 nan 8.290 nan 0.000 0.619 50 V N 0.638 120.484 119.914 -0.115 0.000 2.237 50 V HA -0.199 3.921 4.120 -0.000 0.000 0.245 50 V C 2.379 178.402 176.094 -0.118 0.000 1.046 50 V CA 2.544 64.753 62.300 -0.151 0.000 1.007 50 V CB -0.942 30.815 31.823 -0.110 0.000 0.638 50 V HN 0.664 nan 8.190 nan 0.000 0.445 51 H N 0.573 119.484 119.070 -0.265 0.000 2.297 51 H HA -0.286 4.270 4.556 -0.000 0.000 0.289 51 H C 2.272 177.568 175.328 -0.053 0.000 1.105 51 H CA 2.720 58.626 56.048 -0.237 0.000 1.219 51 H CB -0.121 29.207 29.762 -0.723 0.000 1.351 51 H HN 0.526 nan 8.280 nan 0.000 0.481 52 E N -0.762 119.321 120.200 -0.194 0.000 2.158 52 E HA -0.116 4.234 4.350 -0.000 0.000 0.191 52 E C 2.323 178.812 176.600 -0.186 0.000 0.982 52 E CA 0.692 56.974 56.400 -0.197 0.000 0.823 52 E CB -0.093 29.535 29.700 -0.120 0.000 0.766 52 E HN 0.589 nan 8.360 nan 0.000 0.468 53 M N 0.475 119.970 119.600 -0.175 0.000 2.358 53 M HA -0.157 4.323 4.480 -0.000 0.000 0.264 53 M C 1.536 177.781 176.300 -0.091 0.000 1.064 53 M CA 1.371 56.560 55.300 -0.184 0.000 1.093 53 M CB 0.050 32.496 32.600 -0.256 0.000 1.401 53 M HN 0.109 nan 8.290 nan 0.000 0.440 54 I N -0.440 120.066 120.570 -0.106 0.000 2.400 54 I HA -0.222 3.948 4.170 -0.000 0.000 0.248 54 I C 1.904 177.861 176.117 -0.267 0.000 1.109 54 I CA 0.597 61.834 61.300 -0.106 0.000 1.425 54 I CB -0.764 37.161 38.000 -0.125 0.000 1.094 54 I HN 0.216 nan 8.210 nan 0.000 0.425 55 D N 1.475 121.642 120.400 -0.388 0.000 2.154 55 D HA -0.191 4.449 4.640 -0.000 0.000 0.190 55 D C -0.356 175.769 176.300 -0.292 0.000 1.003 55 D CA 1.984 55.726 54.000 -0.431 0.000 0.849 55 D CB -1.507 39.051 40.800 -0.402 0.000 0.942 55 D HN 0.216 nan 8.370 nan 0.000 0.446 56 P HA -0.147 nan 4.420 nan 0.000 0.215 56 P C 1.414 178.599 177.300 -0.192 0.000 1.157 56 P CA 1.721 64.723 63.100 -0.163 0.000 0.874 56 P CB -0.045 31.599 31.700 -0.094 0.000 0.790 57 Q N -0.297 119.378 119.800 -0.209 0.000 2.234 57 Q HA -0.120 4.220 4.340 -0.000 0.000 0.206 57 Q C 1.748 177.538 176.000 -0.350 0.000 0.980 57 Q CA 1.521 57.116 55.803 -0.347 0.000 0.869 57 Q CB -1.103 27.124 28.738 -0.852 0.000 0.912 57 Q HN 0.031 nan 8.270 nan 0.000 0.436 58 V N 0.306 120.026 119.914 -0.324 0.000 2.273 58 V HA -0.139 3.981 4.120 -0.000 0.000 0.242 58 V C 2.085 177.997 176.094 -0.304 0.000 1.035 58 V CA 1.796 63.920 62.300 -0.292 0.000 1.013 58 V CB -0.541 31.091 31.823 -0.319 0.000 0.652 58 V HN 0.340 nan 8.190 nan 0.000 0.452 59 E N -0.160 119.865 120.200 -0.291 0.000 2.331 59 E HA -0.214 4.136 4.350 -0.000 0.000 0.199 59 E C 1.887 178.292 176.600 -0.326 0.000 1.008 59 E CA 0.999 57.232 56.400 -0.278 0.000 0.843 59 E CB -0.046 29.519 29.700 -0.225 0.000 0.761 59 E HN 0.386 nan 8.360 nan 0.000 0.507 60 L N -0.520 120.485 121.223 -0.363 0.000 2.200 60 L HA -0.035 4.305 4.340 -0.000 0.000 0.200 60 L C 2.175 178.616 176.870 -0.716 0.000 1.072 60 L CA 0.941 55.472 54.840 -0.515 0.000 0.787 60 L CB -0.396 41.428 42.059 -0.392 0.000 0.957 60 L HN -0.162 nan 8.230 nan 0.000 0.459 61 V N 0.324 119.970 119.914 -0.447 0.000 2.427 61 V HA -0.220 3.900 4.120 -0.000 0.000 0.248 61 V C 2.751 178.645 176.094 -0.333 0.000 1.051 61 V CA 1.889 63.989 62.300 -0.335 0.000 1.048 61 V CB -0.769 30.953 31.823 -0.169 0.000 0.666 61 V HN 0.473 nan 8.190 nan 0.000 0.456 62 R N 0.277 120.546 120.500 -0.384 0.000 2.152 62 R HA -0.117 4.223 4.340 -0.000 0.000 0.232 62 R C 2.246 178.367 176.300 -0.298 0.000 1.117 62 R CA 1.377 57.225 56.100 -0.419 0.000 0.981 62 R CB -0.506 29.466 30.300 -0.548 0.000 0.870 62 R HN 0.563 nan 8.270 nan 0.000 0.451 63 G N -0.525 108.032 108.800 -0.405 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 0.745 175.449 174.900 -0.327 0.000 1.140 63 G CA 0.350 45.212 45.100 -0.397 0.000 0.775 63 G HN 0.323 nan 8.290 nan 0.000 0.545 64 Y N 1.057 121.170 120.300 -0.312 0.000 2.561 64 Y HA 0.340 4.890 4.550 -0.000 0.000 0.291 64 Y C 2.760 178.681 175.900 0.035 0.000 1.141 64 Y CA -0.319 57.585 58.100 -0.327 0.000 1.303 64 Y CB -0.401 37.518 38.460 -0.901 0.000 1.015 64 Y HN 0.266 nan 8.280 nan 0.000 0.547 65 A N 0.211 123.121 122.820 0.149 0.000 1.832 65 A HA -0.192 4.128 4.320 -0.000 0.000 0.214 65 A C 1.963 179.645 177.584 0.164 0.000 1.204 65 A CA 1.779 53.959 52.037 0.240 0.000 0.606 65 A CB -0.995 18.105 19.000 0.165 0.000 0.849 65 A HN 0.350 nan 8.150 nan 0.000 0.445 66 D N -0.609 119.836 120.400 0.074 0.000 2.133 66 D HA -0.208 4.432 4.640 -0.000 0.000 0.195 66 D C 1.885 178.241 176.300 0.093 0.000 0.997 66 D CA 1.843 55.878 54.000 0.059 0.000 0.840 66 D CB -0.152 40.654 40.800 0.009 0.000 0.947 66 D HN 0.609 nan 8.370 nan 0.000 0.452 67 E N -0.763 119.510 120.200 0.121 0.000 2.038 67 E HA -0.173 4.177 4.350 -0.000 0.000 0.195 67 E C 2.244 178.958 176.600 0.190 0.000 1.000 67 E CA 1.305 57.805 56.400 0.167 0.000 0.803 67 E CB 0.046 29.894 29.700 0.247 0.000 0.750 67 E HN 0.159 nan 8.360 nan 0.000 0.448 68 V N 1.133 121.200 119.914 0.256 0.000 2.237 68 V HA -0.297 3.823 4.120 -0.000 0.000 0.245 68 V C 2.347 178.518 176.094 0.130 0.000 1.046 68 V CA 1.922 64.347 62.300 0.207 0.000 1.007 68 V CB -0.916 31.061 31.823 0.256 0.000 0.638 68 V HN 0.386 nan 8.190 nan 0.000 0.445 69 A N -0.224 122.672 122.820 0.126 0.000 1.859 69 A HA -0.304 4.016 4.320 -0.000 0.000 0.217 69 A C 2.128 179.758 177.584 0.077 0.000 1.198 69 A CA 2.187 54.277 52.037 0.088 0.000 0.629 69 A CB -0.746 18.305 19.000 0.086 0.000 0.830 69 A HN 0.635 nan 8.150 nan 0.000 0.446 70 E N -1.215 119.033 120.200 0.080 0.000 2.273 70 E HA -0.250 4.100 4.350 -0.000 0.000 0.198 70 E C 2.145 178.789 176.600 0.074 0.000 1.002 70 E CA 1.237 57.679 56.400 0.070 0.000 0.828 70 E CB -0.108 29.630 29.700 0.062 0.000 0.747 70 E HN 0.516 nan 8.360 nan 0.000 0.491 71 R N 1.139 121.686 120.500 0.079 0.000 2.075 71 R HA -0.018 4.322 4.340 -0.000 0.000 0.226 71 R C 1.971 178.309 176.300 0.064 0.000 1.114 71 R CA 0.932 57.075 56.100 0.071 0.000 0.972 71 R CB -0.355 29.988 30.300 0.070 0.000 0.869 71 R HN 0.099 nan 8.270 nan 0.000 0.437 72 I N 0.701 121.305 120.570 0.056 0.000 2.127 72 I HA -0.280 3.890 4.170 -0.000 0.000 0.241 72 I C 2.327 178.473 176.117 0.048 0.000 1.075 72 I CA 1.578 62.901 61.300 0.039 0.000 1.334 72 I CB -0.609 37.408 38.000 0.028 0.000 1.040 72 I HN 0.314 nan 8.210 nan 0.000 0.405 73 A N 0.507 123.364 122.820 0.063 0.000 1.948 73 A HA -0.252 4.068 4.320 -0.000 0.000 0.220 73 A C 2.354 180.032 177.584 0.156 0.000 1.177 73 A CA 2.661 54.750 52.037 0.088 0.000 0.636 73 A CB -1.246 17.809 19.000 0.092 0.000 0.815 73 A HN 0.462 nan 8.150 nan 0.000 0.449 74 T N 0.443 115.083 114.554 0.143 0.000 2.759 74 T HA -0.117 4.233 4.350 -0.000 0.000 0.269 74 T C 1.736 176.582 174.700 0.243 0.000 1.042 74 T CA 1.471 63.682 62.100 0.184 0.000 1.140 74 T CB -0.370 68.563 68.868 0.108 0.000 0.864 74 T HN 0.398 nan 8.240 nan 0.000 0.455 75 L N -0.151 121.150 121.223 0.132 0.000 2.141 75 L HA 0.082 4.422 4.340 -0.000 0.000 0.209 75 L C 2.363 179.232 176.870 -0.001 0.000 1.094 75 L CA 1.275 56.164 54.840 0.081 0.000 0.763 75 L CB -0.382 41.693 42.059 0.028 0.000 0.908 75 L HN 0.606 nan 8.230 nan 0.000 0.437 76 G N -1.828 106.919 108.800 -0.089 0.000 2.905 76 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.196 76 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.196 76 G C 0.504 175.247 174.900 -0.261 0.000 1.044 76 G CA -0.007 44.849 45.100 -0.407 0.000 0.778 76 G HN 0.330 nan 8.290 nan 0.000 0.474 77 K N 0.570 120.891 120.400 -0.131 0.000 2.136 77 K HA 0.792 5.112 4.320 -0.000 0.000 0.237 77 K C 0.516 177.084 176.600 -0.054 0.000 1.048 77 K CA 0.669 56.903 56.287 -0.089 0.000 0.880 77 K CB 0.392 32.857 32.500 -0.058 0.000 1.105 77 K HN 1.325 nan 8.250 nan 0.000 0.507 78 S N 1.449 117.127 115.700 -0.036 0.000 2.566 78 S HA 0.542 5.012 4.470 -0.000 0.000 0.324 78 S C -2.578 172.021 174.600 -0.002 0.000 1.081 78 S CA -1.588 56.604 58.200 -0.013 0.000 1.105 78 S CB 0.599 63.791 63.200 -0.013 0.000 0.981 78 S HN 0.527 nan 8.310 nan 0.000 0.464 79 P HA 0.190 nan 4.420 nan 0.000 0.267 79 P C -0.975 176.335 177.300 0.017 0.000 1.200 79 P CA -0.030 63.081 63.100 0.018 0.000 0.772 79 P CB 0.350 32.071 31.700 0.035 0.000 0.855 80 K N 1.284 121.693 120.400 0.015 0.000 2.502 80 K HA 0.556 4.876 4.320 -0.000 0.000 0.254 80 K C -0.034 176.581 176.600 0.025 0.000 0.947 80 K CA -0.457 55.838 56.287 0.014 0.000 0.834 80 K CB 1.460 33.961 32.500 0.002 0.000 1.112 80 K HN 0.633 nan 8.250 nan 0.000 0.427 81 G N 2.183 111.003 108.800 0.035 0.000 4.683 81 G HA2 0.056 4.016 3.960 -0.000 0.000 0.273 81 G HA3 0.056 4.016 3.960 -0.000 0.000 0.273 81 G C -0.004 174.925 174.900 0.049 0.000 1.065 81 G CA -0.296 44.834 45.100 0.049 0.000 0.837 81 G HN 0.551 nan 8.290 nan 0.000 0.526 82 T N -2.196 112.380 114.554 0.036 0.000 2.902 82 T HA 0.468 4.818 4.350 -0.000 0.000 0.280 82 T C -1.513 173.207 174.700 0.032 0.000 0.992 82 T CA -1.630 60.490 62.100 0.034 0.000 1.015 82 T CB 2.402 71.285 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 1.666 178.980 177.300 0.023 0.000 1.146 83 P CA 1.259 64.379 63.100 0.032 0.000 0.813 83 P CB -0.320 31.401 31.700 0.034 0.000 0.778 84 G N 0.311 109.122 108.800 0.018 0.000 2.556 84 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.215 84 G HA3 -0.210 3.750 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 1.067 46.173 45.100 0.009 0.000 0.811 84 G HN 0.280 nan 8.290 nan 0.000 0.557 85 A N 0.725 123.546 122.820 0.002 0.000 1.954 85 A HA -0.237 4.083 4.320 -0.000 0.000 0.222 85 A C 2.402 179.978 177.584 -0.014 0.000 1.199 85 A CA 2.083 54.116 52.037 -0.007 0.000 0.657 85 A CB -0.595 18.405 19.000 -0.001 0.000 0.823 85 A HN 0.632 nan 8.150 nan 0.000 0.463 86 I N -1.232 119.338 120.570 0.001 0.000 2.142 86 I HA -0.212 3.958 4.170 -0.000 0.000 0.240 86 I C 2.187 178.297 176.117 -0.012 0.000 1.078 86 I CA 2.189 63.491 61.300 0.003 0.000 1.343 86 I CB -0.173 37.845 38.000 0.030 0.000 1.046 86 I HN 0.332 nan 8.210 nan 0.000 0.405 87 I N 1.376 121.946 120.570 0.001 0.000 2.657 87 I HA -0.303 3.867 4.170 -0.000 0.000 0.261 87 I C 2.239 178.330 176.117 -0.044 0.000 1.212 87 I CA 1.674 62.972 61.300 -0.004 0.000 1.453 87 I CB -0.714 37.293 38.000 0.011 0.000 1.092 87 I HN 0.302 nan 8.210 nan 0.000 0.452 88 K N -0.144 120.225 120.400 -0.052 0.000 2.078 88 K HA -0.087 4.233 4.320 -0.000 0.000 0.203 88 K C 1.722 178.256 176.600 -0.111 0.000 1.043 88 K CA 1.081 57.327 56.287 -0.069 0.000 0.960 88 K CB -0.169 32.301 32.500 -0.049 0.000 0.761 88 K HN 0.193 nan 8.250 nan 0.000 0.448 89 D N 1.542 121.873 120.400 -0.116 0.000 2.263 89 D HA -0.127 4.513 4.640 -0.000 0.000 0.208 89 D C 0.589 176.728 176.300 -0.269 0.000 0.971 89 D CA 0.776 54.683 54.000 -0.155 0.000 0.867 89 D CB -0.064 40.662 40.800 -0.123 0.000 0.929 89 D HN 0.376 nan 8.370 nan 0.000 0.492 90 R N 0.789 121.088 120.500 -0.334 0.000 2.582 90 R HA 0.243 4.583 4.340 -0.000 0.000 0.271 90 R C 0.151 176.038 176.300 -0.687 0.000 1.078 90 R CA 0.053 55.736 56.100 -0.695 0.000 1.127 90 R CB 0.157 30.055 30.300 -0.671 0.000 1.038 90 R HN -0.144 nan 8.270 nan 0.000 0.500 91 T N -0.519 113.429 114.554 -1.010 0.000 3.393 91 T HA 0.367 4.717 4.350 -0.000 0.000 0.255 91 T C -0.920 173.609 174.700 -0.286 0.000 1.008 91 T CA -0.798 60.993 62.100 -0.514 0.000 1.053 91 T CB -0.660 68.003 68.868 -0.341 0.000 1.120 91 T HN 0.750 nan 8.240 nan 0.000 0.538 92 W N -0.733 120.571 121.300 0.007 0.000 2.874 92 W HA 0.738 5.398 4.660 0.000 0.000 0.403 92 W C -1.936 174.595 176.519 0.019 0.000 1.144 92 W CA -1.091 56.264 57.345 0.018 0.000 1.175 92 W CB 0.089 29.566 29.460 0.027 0.000 1.483 92 W HN -0.141 nan 8.180 nan 0.000 0.591 93 D N 1.570 122.201 120.400 0.386 0.000 2.308 93 D HA 0.188 4.828 4.640 -0.000 0.000 0.242 93 D C -0.650 175.782 176.300 0.218 0.000 1.059 93 D CA -0.265 53.876 54.000 0.235 0.000 0.830 93 D CB 1.569 42.450 40.800 0.135 0.000 1.161 93 D HN 0.430 nan 8.370 nan 0.000 0.494 94 D N 0.560 121.080 120.400 0.200 0.000 2.506 94 D HA -0.164 4.476 4.640 -0.000 0.000 0.234 94 D C 0.121 176.495 176.300 0.123 0.000 1.143 94 D CA -0.009 54.076 54.000 0.142 0.000 0.871 94 D CB 0.206 41.066 40.800 0.100 0.000 1.190 94 D HN 0.231 nan 8.370 nan 0.000 0.459 95 Y N 2.102 122.380 120.300 -0.036 0.000 3.001 95 Y HA -0.216 4.334 4.550 -0.000 0.000 0.374 95 Y C 1.165 177.089 175.900 0.040 0.000 1.222 95 Y CA 0.618 58.721 58.100 0.007 0.000 1.605 95 Y CB 0.098 38.576 38.460 0.030 0.000 1.091 95 Y HN 0.493 nan 8.280 nan 0.000 0.570 96 S N 2.704 118.282 115.700 -0.204 0.000 2.558 96 S HA 0.085 4.555 4.470 -0.000 0.000 0.217 96 S C 0.204 174.708 174.600 -0.160 0.000 0.975 96 S CA 0.096 58.215 58.200 -0.135 0.000 0.912 96 S CB 0.055 63.190 63.200 -0.108 0.000 0.776 96 S HN 0.352 nan 8.310 nan 0.000 0.526 97 V N 3.516 123.209 119.914 -0.368 0.000 2.498 97 V HA 0.258 4.378 4.120 -0.000 0.000 0.279 97 V C 0.503 176.737 176.094 0.234 0.000 1.048 97 V CA -0.407 61.789 62.300 -0.173 0.000 0.967 97 V CB 0.910 32.497 31.823 -0.394 0.000 0.988 97 V HN 0.236 nan 8.190 nan 0.000 0.473 98 E N 3.549 123.853 120.200 0.173 0.000 3.362 98 E HA 0.303 4.653 4.350 -0.000 0.000 0.253 98 E C 0.313 177.048 176.600 0.225 0.000 0.962 98 E CA -1.021 55.514 56.400 0.225 0.000 1.399 98 E CB 0.411 30.187 29.700 0.126 0.000 1.668 98 E HN 0.566 nan 8.360 nan 0.000 0.563 99 R N 1.476 122.064 120.500 0.147 0.000 2.446 99 R HA 0.023 4.363 4.340 -0.000 0.000 0.314 99 R C -0.540 175.826 176.300 0.109 0.000 1.003 99 R CA 0.660 56.847 56.100 0.146 0.000 1.018 99 R CB 0.194 30.530 30.300 0.060 0.000 0.945 99 R HN 0.357 nan 8.270 nan 0.000 0.419 100 D N 1.555 122.050 120.400 0.159 0.000 2.752 100 D HA 0.148 4.788 4.640 -0.000 0.000 0.313 100 D C -0.589 175.746 176.300 0.058 0.000 1.225 100 D CA -0.223 53.775 54.000 -0.004 0.000 0.976 100 D CB 1.956 42.626 40.800 -0.218 0.000 1.443 100 D HN 0.646 nan 8.370 nan 0.000 0.515 101 T N -1.615 112.943 114.554 0.006 0.000 2.701 101 T HA 0.199 4.549 4.350 -0.000 0.000 0.303 101 T C 1.738 176.517 174.700 0.131 0.000 1.030 101 T CA -0.312 61.822 62.100 0.058 0.000 1.010 101 T CB 0.445 69.328 68.868 0.025 0.000 1.007 101 T HN 0.098 nan 8.240 nan 0.000 0.532 102 V N 1.534 121.533 119.914 0.142 0.000 2.237 102 V HA -0.169 3.951 4.120 -0.000 0.000 0.245 102 V C 3.092 179.261 176.094 0.126 0.000 1.046 102 V CA 1.646 64.045 62.300 0.165 0.000 1.007 102 V CB -1.109 30.794 31.823 0.132 0.000 0.638 102 V HN 0.790 nan 8.190 nan 0.000 0.445 103 Q N 0.464 120.313 119.800 0.082 0.000 2.082 103 Q HA -0.308 4.032 4.340 -0.000 0.000 0.211 103 Q C 2.432 178.459 176.000 0.045 0.000 1.002 103 Q CA 2.475 58.312 55.803 0.057 0.000 0.868 103 Q CB -1.259 27.500 28.738 0.036 0.000 0.931 103 Q HN 0.648 nan 8.270 nan 0.000 0.414 104 A N 1.865 124.687 122.820 0.003 0.000 1.852 104 A HA -0.288 4.032 4.320 -0.000 0.000 0.217 104 A C 1.976 179.546 177.584 -0.023 0.000 1.215 104 A CA 2.071 54.066 52.037 -0.071 0.000 0.641 104 A CB -1.219 17.661 19.000 -0.200 0.000 0.838 104 A HN 0.473 nan 8.150 nan 0.000 0.450 105 H N -0.311 118.840 119.070 0.134 0.000 2.265 105 H HA -0.133 4.423 4.556 -0.000 0.000 0.295 105 H C 2.235 177.678 175.328 0.191 0.000 1.084 105 H CA 1.866 58.064 56.048 0.250 0.000 1.261 105 H CB -0.805 29.106 29.762 0.248 0.000 1.360 105 H HN 0.425 nan 8.280 nan 0.000 0.487 106 L N 0.214 121.569 121.223 0.220 0.000 2.021 106 L HA -0.268 4.072 4.340 -0.000 0.000 0.215 106 L C 2.944 179.868 176.870 0.091 0.000 1.074 106 L CA 1.252 56.145 54.840 0.088 0.000 0.760 106 L CB -0.618 41.440 42.059 -0.003 0.000 0.889 106 L HN 0.262 nan 8.230 nan 0.000 0.433 107 A N -0.204 122.670 122.820 0.089 0.000 1.858 107 A HA -0.190 4.130 4.320 -0.000 0.000 0.216 107 A C 2.538 180.186 177.584 0.107 0.000 1.190 107 A CA 1.883 53.964 52.037 0.073 0.000 0.617 107 A CB -0.830 18.198 19.000 0.047 0.000 0.827 107 A HN 0.426 nan 8.150 nan 0.000 0.443 108 A N -0.833 122.073 122.820 0.142 0.000 1.908 108 A HA -0.076 4.244 4.320 -0.000 0.000 0.218 108 A C 2.124 179.884 177.584 0.293 0.000 1.181 108 A CA 1.807 53.958 52.037 0.190 0.000 0.627 108 A CB -0.627 18.478 19.000 0.175 0.000 0.818 108 A HN 0.525 nan 8.150 nan 0.000 0.445 109 L N 0.235 121.653 121.223 0.325 0.000 2.083 109 L HA -0.161 4.179 4.340 -0.000 0.000 0.209 109 L C 2.060 179.071 176.870 0.234 0.000 1.083 109 L CA 2.394 57.399 54.840 0.274 0.000 0.752 109 L CB -0.622 41.552 42.059 0.192 0.000 0.899 109 L HN 0.525 nan 8.230 nan 0.000 0.433 110 D N -0.683 119.806 120.400 0.148 0.000 2.126 110 D HA -0.243 4.397 4.640 -0.000 0.000 0.190 110 D C 2.063 178.464 176.300 0.168 0.000 1.001 110 D CA 1.774 55.846 54.000 0.119 0.000 0.841 110 D CB -0.075 40.772 40.800 0.078 0.000 0.949 110 D HN 0.208 nan 8.370 nan 0.000 0.446 111 L N 0.077 121.386 121.223 0.143 0.000 2.046 111 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 111 L C 2.754 179.689 176.870 0.109 0.000 1.077 111 L CA 0.876 55.787 54.840 0.118 0.000 0.747 111 L CB -1.009 41.106 42.059 0.092 0.000 0.896 111 L HN 0.035 nan 8.230 nan 0.000 0.432 112 V N -1.749 118.237 119.914 0.120 0.000 2.282 112 V HA -0.340 3.780 4.120 -0.000 0.000 0.249 112 V C 2.294 178.387 176.094 -0.001 0.000 1.057 112 V CA 1.741 64.038 62.300 -0.005 0.000 1.032 112 V CB -0.970 30.861 31.823 0.013 0.000 0.645 112 V HN 0.311 nan 8.190 nan 0.000 0.447 113 Y N 0.960 121.272 120.300 0.020 0.000 2.293 113 Y HA -0.134 4.416 4.550 -0.000 0.000 0.291 113 Y C 2.463 178.403 175.900 0.067 0.000 1.137 113 Y CA 1.407 59.545 58.100 0.064 0.000 1.202 113 Y CB -0.692 37.850 38.460 0.136 0.000 0.990 113 Y HN 0.304 nan 8.280 nan 0.000 0.537 114 N N -0.415 118.399 118.700 0.191 0.000 2.043 114 N HA -0.156 4.584 4.740 -0.000 0.000 0.193 114 N C 2.172 177.742 175.510 0.100 0.000 1.037 114 N CA 1.688 54.819 53.050 0.134 0.000 0.851 114 N CB -0.990 37.565 38.487 0.112 0.000 1.027 114 N HN 0.368 nan 8.380 nan 0.000 0.422 115 G N -0.457 108.388 108.800 0.076 0.000 2.509 115 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.218 115 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.218 115 G C 1.394 176.364 174.900 0.117 0.000 1.124 115 G CA 0.603 45.767 45.100 0.108 0.000 0.776 115 G HN 0.197 nan 8.290 nan 0.000 0.547 116 V N 0.605 120.532 119.914 0.020 0.000 2.685 116 V HA 0.080 4.200 4.120 -0.000 0.000 0.244 116 V C 2.629 178.757 176.094 0.056 0.000 1.054 116 V CA 0.686 62.995 62.300 0.014 0.000 1.076 116 V CB -0.111 31.615 31.823 -0.163 0.000 0.725 116 V HN 0.349 nan 8.190 nan 0.000 0.467 117 I N 0.019 120.633 120.570 0.072 0.000 2.353 117 I HA -0.186 3.984 4.170 -0.000 0.000 0.248 117 I C 2.509 178.671 176.117 0.076 0.000 1.119 117 I CA 1.506 62.862 61.300 0.093 0.000 1.417 117 I CB -0.253 37.823 38.000 0.128 0.000 1.078 117 I HN 0.374 nan 8.210 nan 0.000 0.421 118 E N 1.314 121.562 120.200 0.079 0.000 2.017 118 E HA -0.262 4.088 4.350 -0.000 0.000 0.193 118 E C 1.678 178.312 176.600 0.057 0.000 0.997 118 E CA 1.813 58.253 56.400 0.067 0.000 0.804 118 E CB 0.041 29.787 29.700 0.076 0.000 0.757 118 E HN 0.354 nan 8.360 nan 0.000 0.448 119 D N -0.582 119.862 120.400 0.072 0.000 2.190 119 D HA -0.156 4.484 4.640 -0.000 0.000 0.200 119 D C 1.800 178.112 176.300 0.020 0.000 0.992 119 D CA 1.587 55.618 54.000 0.051 0.000 0.854 119 D CB -0.156 40.694 40.800 0.082 0.000 0.936 119 D HN 0.145 nan 8.370 nan 0.000 0.462 120 T N 0.077 114.648 114.554 0.028 0.000 2.639 120 T HA -0.089 4.261 4.350 -0.000 0.000 0.261 120 T C 1.900 176.601 174.700 0.001 0.000 1.053 120 T CA 0.642 62.747 62.100 0.009 0.000 1.158 120 T CB -0.026 68.865 68.868 0.037 0.000 0.863 120 T HN 0.049 nan 8.240 nan 0.000 0.413 121 R N 1.325 121.835 120.500 0.017 0.000 2.133 121 R HA -0.184 4.156 4.340 -0.000 0.000 0.245 121 R C 2.893 179.193 176.300 0.001 0.000 1.137 121 R CA 2.367 58.473 56.100 0.011 0.000 0.947 121 R CB -1.041 29.272 30.300 0.022 0.000 0.865 121 R HN 0.522 nan 8.270 nan 0.000 0.437 122 K N 0.662 121.065 120.400 0.004 0.000 2.032 122 K HA -0.102 4.218 4.320 -0.000 0.000 0.209 122 K C 2.255 178.847 176.600 -0.013 0.000 1.048 122 K CA 2.026 58.312 56.287 -0.002 0.000 0.927 122 K CB -1.042 31.459 32.500 0.002 0.000 0.712 122 K HN 0.251 nan 8.250 nan 0.000 0.441 123 S N 0.349 116.036 115.700 -0.020 0.000 2.442 123 S HA -0.002 4.468 4.470 -0.000 0.000 0.236 123 S C 1.946 176.525 174.600 -0.036 0.000 1.007 123 S CA 1.210 59.390 58.200 -0.034 0.000 0.965 123 S CB -0.434 62.736 63.200 -0.049 0.000 0.773 123 S HN 0.503 nan 8.310 nan 0.000 0.504 124 I N 0.797 121.349 120.570 -0.031 0.000 2.206 124 I HA -0.117 4.053 4.170 -0.000 0.000 0.239 124 I C 2.618 178.721 176.117 -0.024 0.000 1.078 124 I CA 1.161 62.441 61.300 -0.032 0.000 1.367 124 I CB -0.444 37.539 38.000 -0.028 0.000 1.078 124 I HN 0.212 nan 8.210 nan 0.000 0.413 125 E N 1.583 121.773 120.200 -0.016 0.000 2.114 125 E HA -0.300 4.050 4.350 -0.000 0.000 0.199 125 E C 2.089 178.680 176.600 -0.014 0.000 1.008 125 E CA 1.700 58.093 56.400 -0.013 0.000 0.810 125 E CB -0.103 29.592 29.700 -0.008 0.000 0.739 125 E HN 0.184 nan 8.360 nan 0.000 0.456 126 K N -0.521 119.869 120.400 -0.017 0.000 2.283 126 K HA -0.052 4.268 4.320 -0.000 0.000 0.202 126 K C 1.824 178.412 176.600 -0.020 0.000 1.048 126 K CA 0.801 57.078 56.287 -0.018 0.000 0.948 126 K CB 0.014 32.502 32.500 -0.021 0.000 0.742 126 K HN 0.213 nan 8.250 nan 0.000 0.458 127 L N -0.005 121.205 121.223 -0.023 0.000 2.270 127 L HA -0.038 4.302 4.340 -0.000 0.000 0.210 127 L C 2.082 178.941 176.870 -0.018 0.000 1.104 127 L CA 0.538 55.364 54.840 -0.023 0.000 0.804 127 L CB -0.128 41.913 42.059 -0.030 0.000 0.937 127 L HN 0.230 nan 8.230 nan 0.000 0.450 128 E N 0.376 120.566 120.200 -0.016 0.000 2.333 128 E HA -0.254 4.095 4.350 -0.000 0.000 0.200 128 E C 1.154 177.748 176.600 -0.010 0.000 1.010 128 E CA 1.313 57.705 56.400 -0.013 0.000 0.841 128 E CB 0.189 29.882 29.700 -0.011 0.000 0.757 128 E HN 0.457 nan 8.360 nan 0.000 0.508 129 D N -0.851 119.542 120.400 -0.011 0.000 2.388 129 D HA 0.033 4.673 4.640 -0.000 0.000 0.208 129 D C 1.711 178.005 176.300 -0.009 0.000 1.035 129 D CA 0.207 54.202 54.000 -0.009 0.000 0.875 129 D CB 0.331 41.126 40.800 -0.009 0.000 0.984 129 D HN 0.264 nan 8.370 nan 0.000 0.508 130 L N 0.111 121.328 121.223 -0.011 0.000 2.042 130 L HA 0.093 4.433 4.340 -0.000 0.000 0.204 130 L C 0.587 177.452 176.870 -0.007 0.000 1.130 130 L CA 0.639 55.473 54.840 -0.010 0.000 0.779 130 L CB -0.021 42.030 42.059 -0.014 0.000 0.918 130 L HN -0.151 nan 8.230 nan 0.000 0.450 131 D N -1.081 119.313 120.400 -0.009 0.000 2.542 131 D HA 0.266 4.906 4.640 -0.000 0.000 0.252 131 D C 0.504 176.799 176.300 -0.008 0.000 1.222 131 D CA -0.292 53.705 54.000 -0.006 0.000 0.895 131 D CB 1.463 42.261 40.800 -0.003 0.000 1.207 131 D HN 0.046 nan 8.370 nan 0.000 0.558 132 L N 2.837 124.056 121.223 -0.006 0.000 2.131 132 L HA -0.117 4.223 4.340 -0.000 0.000 0.210 132 L C 2.120 178.986 176.870 -0.007 0.000 1.092 132 L CA 0.728 55.564 54.840 -0.007 0.000 0.759 132 L CB -0.158 41.899 42.059 -0.004 0.000 0.903 132 L HN 0.415 nan 8.230 nan 0.000 0.435 133 V N -1.251 118.662 119.914 -0.002 0.000 2.237 133 V HA -0.269 3.851 4.120 -0.000 0.000 0.245 133 V C 2.314 178.405 176.094 -0.006 0.000 1.046 133 V CA 2.047 64.348 62.300 0.002 0.000 1.007 133 V CB -0.526 31.303 31.823 0.010 0.000 0.638 133 V HN 0.364 nan 8.190 nan 0.000 0.445 134 S N -0.963 114.732 115.700 -0.009 0.000 2.584 134 S HA -0.202 4.268 4.470 -0.000 0.000 0.240 134 S C 1.700 176.272 174.600 -0.046 0.000 0.975 134 S CA 1.160 59.347 58.200 -0.021 0.000 0.949 134 S CB -0.250 62.940 63.200 -0.017 0.000 0.761 134 S HN 0.654 nan 8.310 nan 0.000 0.536 135 Q N 0.918 120.695 119.800 -0.038 0.000 2.252 135 Q HA -0.041 4.299 4.340 -0.000 0.000 0.195 135 Q C 1.648 177.616 176.000 -0.053 0.000 0.974 135 Q CA 0.770 56.544 55.803 -0.047 0.000 0.846 135 Q CB -0.221 28.499 28.738 -0.031 0.000 0.943 135 Q HN 0.367 nan 8.270 nan 0.000 0.516 136 D N 0.588 120.970 120.400 -0.030 0.000 2.203 136 D HA -0.223 4.417 4.640 -0.000 0.000 0.199 136 D C 1.963 178.244 176.300 -0.032 0.000 0.997 136 D CA 1.091 55.080 54.000 -0.019 0.000 0.863 136 D CB -0.121 40.679 40.800 -0.001 0.000 0.928 136 D HN 0.276 nan 8.370 nan 0.000 0.458 137 L N -0.408 120.784 121.223 -0.051 0.000 1.961 137 L HA -0.153 4.187 4.340 -0.000 0.000 0.210 137 L C 2.250 178.935 176.870 -0.309 0.000 1.072 137 L CA 0.986 55.773 54.840 -0.090 0.000 0.749 137 L CB -0.330 41.692 42.059 -0.062 0.000 0.889 137 L HN 0.152 nan 8.230 nan 0.000 0.432 138 L N -0.015 121.014 121.223 -0.324 0.000 2.081 138 L HA -0.280 4.060 4.340 -0.000 0.000 0.212 138 L C 2.536 179.254 176.870 -0.252 0.000 1.080 138 L CA 1.896 56.493 54.840 -0.406 0.000 0.754 138 L CB -0.887 41.046 42.059 -0.210 0.000 0.893 138 L HN 0.415 nan 8.230 nan 0.000 0.433 139 I N -0.351 120.141 120.570 -0.129 0.000 2.076 139 I HA -0.351 3.819 4.170 -0.000 0.000 0.237 139 I C 2.758 178.862 176.117 -0.020 0.000 1.059 139 I CA 1.372 62.640 61.300 -0.054 0.000 1.317 139 I CB -0.555 37.428 38.000 -0.028 0.000 1.037 139 I HN 0.228 nan 8.210 nan 0.000 0.398 140 A N 0.465 123.290 122.820 0.008 0.000 1.923 140 A HA -0.349 3.971 4.320 -0.000 0.000 0.222 140 A C 2.104 179.750 177.584 0.103 0.000 1.258 140 A CA 2.520 54.608 52.037 0.085 0.000 0.670 140 A CB -1.738 17.355 19.000 0.154 0.000 0.834 140 A HN 0.589 nan 8.150 nan 0.000 0.470 141 H N -0.952 117.986 119.070 -0.220 0.000 2.289 141 H HA -0.123 4.433 4.556 -0.000 0.000 0.296 141 H C 2.621 177.826 175.328 -0.205 0.000 1.091 141 H CA 0.877 56.620 56.048 -0.510 0.000 1.274 141 H CB -0.234 29.110 29.762 -0.698 0.000 1.364 141 H HN 0.611 nan 8.280 nan 0.000 0.490 142 A N 1.293 124.137 122.820 0.040 0.000 1.915 142 A HA -0.250 4.070 4.320 -0.000 0.000 0.220 142 A C 2.761 180.387 177.584 0.071 0.000 1.198 142 A CA 1.953 54.023 52.037 0.056 0.000 0.647 142 A CB -1.560 17.460 19.000 0.033 0.000 0.825 142 A HN 0.553 nan 8.150 nan 0.000 0.456 143 G N -0.996 107.838 108.800 0.057 0.000 2.513 143 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.219 143 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.219 143 G C 1.513 176.467 174.900 0.090 0.000 1.160 143 G CA 1.612 46.746 45.100 0.058 0.000 0.767 143 G HN 0.576 nan 8.290 nan 0.000 0.571 144 E N -0.649 119.628 120.200 0.128 0.000 2.122 144 E HA 0.084 4.434 4.350 -0.000 0.000 0.190 144 E C 2.578 179.328 176.600 0.249 0.000 0.977 144 E CA -0.076 56.437 56.400 0.188 0.000 0.820 144 E CB -0.177 29.666 29.700 0.238 0.000 0.770 144 E HN 0.185 nan 8.360 nan 0.000 0.462 145 L N 1.201 122.561 121.223 0.227 0.000 1.970 145 L HA -0.204 4.136 4.340 -0.000 0.000 0.212 145 L C 2.079 179.184 176.870 0.392 0.000 1.071 145 L CA 1.957 57.001 54.840 0.340 0.000 0.751 145 L CB -1.298 40.894 42.059 0.222 0.000 0.889 145 L HN 0.271 nan 8.230 nan 0.000 0.432 146 E N -0.619 119.731 120.200 0.249 0.000 2.097 146 E HA -0.275 4.075 4.350 -0.000 0.000 0.196 146 E C 2.227 178.928 176.600 0.169 0.000 1.000 146 E CA 1.445 57.964 56.400 0.197 0.000 0.804 146 E CB -0.082 29.682 29.700 0.108 0.000 0.740 146 E HN 0.329 nan 8.360 nan 0.000 0.454 147 K N 0.517 120.998 120.400 0.136 0.000 2.002 147 K HA -0.198 4.122 4.320 -0.000 0.000 0.209 147 K C 2.117 178.772 176.600 0.092 0.000 1.048 147 K CA 1.391 57.716 56.287 0.064 0.000 0.930 147 K CB -0.330 32.186 32.500 0.027 0.000 0.714 147 K HN 0.094 nan 8.250 nan 0.000 0.438 148 F N 2.320 122.319 119.950 0.083 0.000 2.120 148 F HA -0.284 4.243 4.527 -0.000 0.000 0.300 148 F C 2.639 178.439 175.800 0.000 0.000 1.095 148 F CA 2.126 60.213 58.000 0.145 0.000 1.249 148 F CB -0.382 38.701 39.000 0.138 0.000 0.995 148 F HN 0.253 nan 8.300 nan 0.000 0.480 149 Q N -0.461 119.359 119.800 0.033 0.000 2.077 149 Q HA -0.320 4.020 4.340 -0.000 0.000 0.206 149 Q C 2.191 178.129 176.000 -0.103 0.000 0.989 149 Q CA 2.398 58.123 55.803 -0.130 0.000 0.853 149 Q CB -0.863 27.942 28.738 0.112 0.000 0.907 149 Q HN 0.669 nan 8.270 nan 0.000 0.418 150 W N 0.615 121.799 121.300 -0.193 0.000 2.302 150 W HA -0.290 4.370 4.660 -0.000 0.000 0.320 150 W C 1.558 177.977 176.519 -0.166 0.000 1.241 150 W CA 1.953 59.183 57.345 -0.191 0.000 1.264 150 W CB -0.870 28.432 29.460 -0.263 0.000 1.154 150 W HN 0.230 nan 8.180 nan 0.000 0.483 151 F N 0.384 120.080 119.950 -0.423 0.000 2.065 151 F HA -0.306 4.221 4.527 -0.000 0.000 0.298 151 F C 2.497 177.986 175.800 -0.518 0.000 1.112 151 F CA 2.221 59.843 58.000 -0.631 0.000 1.212 151 F CB -1.580 37.056 39.000 -0.607 0.000 0.975 151 F HN -0.251 nan 8.300 nan 0.000 0.476 152 V N 0.207 119.858 119.914 -0.439 0.000 2.231 152 V HA -0.354 3.766 4.120 -0.000 0.000 0.248 152 V C 2.468 178.461 176.094 -0.169 0.000 1.054 152 V CA 2.298 64.364 62.300 -0.390 0.000 1.015 152 V CB -0.796 30.790 31.823 -0.395 0.000 0.638 152 V HN 0.254 nan 8.190 nan 0.000 0.444 153 R N 0.222 120.635 120.500 -0.145 0.000 2.083 153 R HA -0.166 4.174 4.340 -0.000 0.000 0.237 153 R C 2.398 178.644 176.300 -0.090 0.000 1.137 153 R CA 1.558 57.616 56.100 -0.070 0.000 0.951 153 R CB -0.784 29.510 30.300 -0.009 0.000 0.851 153 R HN 0.549 nan 8.270 nan 0.000 0.434 154 A N 0.508 123.182 122.820 -0.242 0.000 2.139 154 A HA -0.198 4.122 4.320 -0.000 0.000 0.221 154 A C 1.279 178.749 177.584 -0.190 0.000 1.159 154 A CA 1.545 53.410 52.037 -0.286 0.000 0.662 154 A CB -0.596 18.031 19.000 -0.622 0.000 0.796 154 A HN 0.369 nan 8.150 nan 0.000 0.463 155 H N -1.234 117.723 119.070 -0.189 0.000 2.551 155 H HA 0.277 4.833 4.556 -0.000 0.000 0.266 155 H C 1.286 176.568 175.328 -0.076 0.000 0.977 155 H CA 0.952 56.924 56.048 -0.126 0.000 1.163 155 H CB 0.114 29.801 29.762 -0.124 0.000 1.381 155 H HN 0.452 nan 8.280 nan 0.000 0.581 156 L N -0.680 120.560 121.223 0.029 0.000 2.731 156 L HA 0.206 4.546 4.340 -0.000 0.000 0.240 156 L C 0.549 177.422 176.870 0.004 0.000 1.120 156 L CA -0.020 54.833 54.840 0.020 0.000 0.913 156 L CB 0.473 42.547 42.059 0.025 0.000 1.213 156 L HN 0.124 nan 8.230 nan 0.000 0.515 157 E N 0.179 120.372 120.200 -0.011 0.000 2.397 157 E HA 0.163 4.513 4.350 -0.000 0.000 0.254 157 E C 0.031 176.627 176.600 -0.007 0.000 1.231 157 E CA -0.059 56.339 56.400 -0.004 0.000 0.954 157 E CB 1.290 30.989 29.700 -0.001 0.000 1.024 157 E HN 0.006 nan 8.360 nan 0.000 0.481 158 S N -0.670 115.031 115.700 0.001 0.000 2.638 158 S HA 0.408 4.878 4.470 -0.000 0.000 0.256 158 S C 0.770 175.370 174.600 0.000 0.000 1.089 158 S CA 0.223 58.423 58.200 0.000 0.000 1.020 158 S CB 0.703 63.907 63.200 0.005 0.000 1.252 158 S HN 0.519 nan 8.310 nan 0.000 0.542 159 A N -0.581 122.241 122.820 0.003 0.000 2.239 159 A HA 0.523 4.843 4.320 -0.000 0.000 0.209 159 A C 0.924 178.514 177.584 0.009 0.000 1.171 159 A CA 0.983 53.022 52.037 0.003 0.000 0.768 159 A CB -1.202 17.799 19.000 0.003 0.000 0.790 159 A HN 1.268 nan 8.150 nan 0.000 0.478 160 G N 0.000 108.807 108.800 0.012 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