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 3k5j_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXDYNQTVLS HLQKFWKHHD IKGFTWTLGR IVEELPDFQV FQVIPNHEDE DATA SEQUENCE PWVYVSSGIG QFLGQEFFII SPFETPEHIE TLAXLASASX HYPDQFQLGK DATA SEQUENCE TVNIGRPWVE QSSFRHFLIS LPYPYGQELE YXDNVRFFWL LPITQTERLF DATA SEQUENCE LNTHSVEELE TKFDEAGIDY LDINRASTVW QA 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.965 3.960 0.008 0.000 0.244 0 G C 0.000 175.013 174.900 0.188 0.000 0.946 0 G CA 0.000 45.196 45.100 0.160 0.000 0.502 3 Y N 2.817 123.148 120.300 0.052 0.000 2.145 3 Y HA -0.100 4.458 4.550 0.014 0.000 0.286 3 Y C 1.818 177.783 175.900 0.107 0.000 1.145 3 Y CA 2.169 60.303 58.100 0.057 0.000 1.148 3 Y CB -0.178 38.307 38.460 0.041 0.000 0.981 3 Y HN -0.078 nan 8.280 nan 0.000 0.507 4 N N 0.337 119.119 118.700 0.137 0.000 2.166 4 N HA -0.208 4.537 4.740 0.008 0.000 0.186 4 N C 1.790 177.363 175.510 0.105 0.000 1.019 4 N CA 1.547 54.703 53.050 0.176 0.000 0.856 4 N CB -0.552 38.103 38.487 0.281 0.000 0.993 4 N HN 0.461 nan 8.380 nan 0.000 0.426 5 Q N 0.728 120.555 119.800 0.046 0.000 2.119 5 Q HA -0.076 4.269 4.340 0.008 0.000 0.201 5 Q C 1.945 177.887 176.000 -0.097 0.000 0.972 5 Q CA 1.881 57.674 55.803 -0.018 0.000 0.847 5 Q CB -0.678 28.062 28.738 0.003 0.000 0.903 5 Q HN 0.535 nan 8.270 nan 0.000 0.433 6 T N -2.656 111.820 114.554 -0.130 0.000 2.720 6 T HA -0.131 4.224 4.350 0.008 0.000 0.268 6 T C 1.805 176.400 174.700 -0.174 0.000 1.037 6 T CA 1.550 63.555 62.100 -0.159 0.000 1.144 6 T CB -0.795 67.968 68.868 -0.176 0.000 0.864 6 T HN 0.074 nan 8.240 nan 0.000 0.444 7 V N 1.681 121.456 119.914 -0.233 0.000 2.295 7 V HA -0.054 4.071 4.120 0.008 0.000 0.246 7 V C 2.648 178.613 176.094 -0.216 0.000 1.049 7 V CA 1.690 63.937 62.300 -0.089 0.000 1.024 7 V CB -0.979 30.889 31.823 0.074 0.000 0.648 7 V HN 0.433 nan 8.190 nan 0.000 0.447 8 L N 0.272 121.230 121.223 -0.442 0.000 2.042 8 L HA -0.151 4.194 4.340 0.008 0.000 0.210 8 L C 2.484 179.138 176.870 -0.361 0.000 1.076 8 L CA 2.223 56.633 54.840 -0.717 0.000 0.749 8 L CB -0.852 40.771 42.059 -0.726 0.000 0.893 8 L HN 0.282 nan 8.230 nan 0.000 0.432 9 S N -1.514 114.054 115.700 -0.221 0.000 2.382 9 S HA -0.252 4.223 4.470 0.008 0.000 0.228 9 S C 1.915 176.441 174.600 -0.125 0.000 1.027 9 S CA 1.332 59.445 58.200 -0.146 0.000 0.991 9 S CB -0.589 62.552 63.200 -0.098 0.000 0.823 9 S HN 0.759 nan 8.310 nan 0.000 0.469 10 H N 1.639 120.576 119.070 -0.222 0.000 2.321 10 H HA 0.043 4.605 4.556 0.011 0.000 0.300 10 H C 1.806 176.962 175.328 -0.286 0.000 1.087 10 H CA 1.627 57.523 56.048 -0.254 0.000 1.319 10 H CB -0.399 29.181 29.762 -0.303 0.000 1.379 10 H HN 0.280 nan 8.280 nan 0.000 0.501 11 L N -0.359 120.663 121.223 -0.334 0.000 2.056 11 L HA -0.136 4.209 4.340 0.008 0.000 0.207 11 L C 2.602 179.416 176.870 -0.094 0.000 1.078 11 L CA 1.422 56.117 54.840 -0.241 0.000 0.749 11 L CB -0.476 41.509 42.059 -0.124 0.000 0.901 11 L HN 0.308 nan 8.230 nan 0.000 0.433 12 Q N 0.770 120.479 119.800 -0.153 0.000 2.119 12 Q HA -0.172 4.173 4.340 0.008 0.000 0.201 12 Q C 2.075 177.988 176.000 -0.146 0.000 0.972 12 Q CA 1.620 57.352 55.803 -0.117 0.000 0.847 12 Q CB 0.033 28.684 28.738 -0.144 0.000 0.903 12 Q HN 0.319 nan 8.270 nan 0.000 0.433 13 K N -1.111 119.177 120.400 -0.187 0.000 2.155 13 K HA -0.092 4.233 4.320 0.008 0.000 0.203 13 K C 1.800 178.241 176.600 -0.265 0.000 1.052 13 K CA 1.038 57.204 56.287 -0.202 0.000 0.948 13 K CB -0.196 32.205 32.500 -0.165 0.000 0.728 13 K HN 0.185 nan 8.250 nan 0.000 0.448 14 F N 0.273 119.915 119.950 -0.512 0.000 2.163 14 F HA -0.095 4.438 4.527 0.010 0.000 0.297 14 F C 0.484 175.872 175.800 -0.687 0.000 1.094 14 F CA 0.925 58.486 58.000 -0.731 0.000 1.290 14 F CB 0.313 38.611 39.000 -1.170 0.000 1.017 14 F HN 0.017 nan 8.300 nan 0.000 0.483 15 W N 1.841 122.911 121.300 -0.383 0.000 2.024 15 W HA 0.204 4.868 4.660 0.008 0.000 0.318 15 W C 1.159 177.542 176.519 -0.227 0.000 0.817 15 W CA -0.554 56.580 57.345 -0.352 0.000 1.745 15 W CB -0.032 29.205 29.460 -0.371 0.000 1.940 15 W HN -0.231 nan 8.180 nan 0.000 0.346 16 K N -0.556 119.741 120.400 -0.171 0.000 2.152 16 K HA -0.159 4.166 4.320 0.008 0.000 0.206 16 K C 0.920 177.227 176.600 -0.489 0.000 1.048 16 K CA 1.253 57.317 56.287 -0.372 0.000 0.933 16 K CB -0.231 31.935 32.500 -0.557 0.000 0.721 16 K HN 0.374 nan 8.250 nan 0.000 0.447 17 H N -0.770 118.329 119.070 0.049 0.000 2.487 17 H HA 0.293 4.855 4.556 0.009 0.000 0.290 17 H C -0.516 174.709 175.328 -0.172 0.000 1.081 17 H CA -0.164 55.853 56.048 -0.051 0.000 1.116 17 H CB -0.143 29.566 29.762 -0.089 0.000 1.560 17 H HN 0.345 nan 8.280 nan 0.000 0.548 18 H N 0.152 119.202 119.070 -0.033 0.000 2.569 18 H HA 0.201 4.762 4.556 0.009 0.000 0.357 18 H C -0.073 175.185 175.328 -0.116 0.000 1.153 18 H CA -0.650 55.337 56.048 -0.101 0.000 1.193 18 H CB 1.252 30.898 29.762 -0.193 0.000 1.602 18 H HN 0.062 nan 8.280 nan 0.000 0.523 19 D N 2.090 122.467 120.400 -0.038 0.000 2.345 19 D HA 0.230 4.875 4.640 0.008 0.000 0.247 19 D C 0.054 176.314 176.300 -0.066 0.000 1.108 19 D CA 0.233 54.201 54.000 -0.053 0.000 0.894 19 D CB 1.224 41.989 40.800 -0.058 0.000 1.203 19 D HN 0.344 nan 8.370 nan 0.000 0.430 20 I N 1.555 122.088 120.570 -0.062 0.000 2.499 20 I HA 0.237 4.412 4.170 0.008 0.000 0.288 20 I C 0.059 176.167 176.117 -0.015 0.000 1.048 20 I CA -0.754 60.512 61.300 -0.056 0.000 1.062 20 I CB 1.792 39.736 38.000 -0.094 0.000 1.238 20 I HN -0.091 nan 8.210 nan 0.000 0.426 21 K N 3.801 124.207 120.400 0.009 0.000 2.164 21 K HA 0.674 4.999 4.320 0.008 0.000 0.258 21 K C -0.062 176.496 176.600 -0.069 0.000 0.951 21 K CA -0.603 55.634 56.287 -0.083 0.000 0.844 21 K CB 2.387 34.776 32.500 -0.185 0.000 1.099 21 K HN 0.782 nan 8.250 nan 0.000 0.435 22 G N 1.998 110.702 108.800 -0.160 0.000 2.388 22 G HA2 0.632 4.598 3.960 0.008 0.000 0.330 22 G HA3 0.632 4.598 3.960 0.008 0.000 0.330 22 G C -1.183 173.362 174.900 -0.590 0.000 1.142 22 G CA -0.436 44.544 45.100 -0.200 0.000 0.908 22 G HN 0.341 nan 8.290 nan 0.000 0.473 23 F N 0.267 120.086 119.950 -0.218 0.000 2.546 23 F HA 0.720 5.251 4.527 0.008 0.000 0.320 23 F C 0.739 176.365 175.800 -0.290 0.000 1.076 23 F CA -0.568 57.276 58.000 -0.260 0.000 0.928 23 F CB 2.981 41.803 39.000 -0.297 0.000 1.189 23 F HN 0.645 nan 8.300 nan 0.000 0.465 24 T N -2.254 112.219 114.554 -0.134 0.000 2.865 24 T HA 0.543 4.898 4.350 0.008 0.000 0.294 24 T C -1.601 173.015 174.700 -0.141 0.000 1.119 24 T CA -0.876 61.224 62.100 -0.001 0.000 1.007 24 T CB 1.789 70.689 68.868 0.054 0.000 1.225 24 T HN 0.545 nan 8.240 nan 0.000 0.515 25 W N 1.119 122.482 121.300 0.105 0.000 2.702 25 W HA 0.418 5.085 4.660 0.011 0.000 0.331 25 W C 0.540 177.104 176.519 0.075 0.000 1.049 25 W CA -0.753 56.651 57.345 0.097 0.000 1.230 25 W CB 2.435 31.961 29.460 0.111 0.000 1.408 25 W HN 1.037 nan 8.180 nan 0.000 0.492 26 T N -0.673 114.026 114.554 0.242 0.000 3.010 26 T HA 0.284 4.639 4.350 0.008 0.000 0.257 26 T C -0.315 174.479 174.700 0.157 0.000 1.020 26 T CA 0.078 62.278 62.100 0.165 0.000 0.938 26 T CB 0.357 69.284 68.868 0.099 0.000 1.049 26 T HN 0.128 nan 8.240 nan 0.000 0.522 27 L N 0.493 121.840 121.223 0.207 0.000 2.472 27 L HA 0.771 5.116 4.340 0.008 0.000 0.260 27 L C -0.228 176.776 176.870 0.225 0.000 0.963 27 L CA 0.716 55.656 54.840 0.167 0.000 0.829 27 L CB 1.759 43.896 42.059 0.130 0.000 1.348 27 L HN 0.542 nan 8.230 nan 0.000 0.408 28 G N 3.210 112.088 108.800 0.129 0.000 2.371 28 G HA2 -0.020 3.946 3.960 0.008 0.000 0.663 28 G HA3 -0.020 3.946 3.960 0.008 0.000 0.663 28 G C 0.128 175.012 174.900 -0.027 0.000 1.311 28 G CA -0.149 44.999 45.100 0.080 0.000 0.985 28 G HN 0.997 nan 8.290 nan 0.000 0.566 29 R N -0.400 120.043 120.500 -0.094 0.000 2.105 29 R HA -0.122 4.223 4.340 0.008 0.000 0.239 29 R C 2.540 178.718 176.300 -0.204 0.000 1.135 29 R CA 2.489 58.507 56.100 -0.136 0.000 0.967 29 R CB -0.651 29.560 30.300 -0.148 0.000 0.861 29 R HN 1.159 nan 8.270 nan 0.000 0.442 30 I N -0.633 119.744 120.570 -0.321 0.000 2.676 30 I HA -0.028 4.148 4.170 0.008 0.000 0.259 30 I C 1.881 177.920 176.117 -0.131 0.000 1.194 30 I CA 0.595 61.703 61.300 -0.319 0.000 1.473 30 I CB -0.260 37.441 38.000 -0.497 0.000 1.096 30 I HN -0.114 nan 8.210 nan 0.000 0.443 31 V N 1.725 121.610 119.914 -0.048 0.000 2.392 31 V HA -0.246 3.879 4.120 0.008 0.000 0.249 31 V C 3.141 179.227 176.094 -0.013 0.000 1.059 31 V CA 2.545 64.858 62.300 0.022 0.000 1.051 31 V CB -1.700 30.160 31.823 0.063 0.000 0.658 31 V HN 0.738 nan 8.190 nan 0.000 0.455 32 E N -0.435 119.738 120.200 -0.045 0.000 2.140 32 E HA -0.144 4.211 4.350 0.008 0.000 0.191 32 E C 1.947 178.484 176.600 -0.105 0.000 0.973 32 E CA 0.984 57.350 56.400 -0.057 0.000 0.829 32 E CB -0.317 29.354 29.700 -0.047 0.000 0.781 32 E HN 0.799 nan 8.360 nan 0.000 0.466 33 E N -1.619 118.488 120.200 -0.155 0.000 2.190 33 E HA 0.202 4.557 4.350 0.008 0.000 0.191 33 E C -0.168 176.257 176.600 -0.292 0.000 0.978 33 E CA 0.414 56.669 56.400 -0.241 0.000 0.839 33 E CB 0.588 30.117 29.700 -0.285 0.000 0.787 33 E HN 0.293 nan 8.360 nan 0.000 0.473 34 L N 0.984 122.069 121.223 -0.229 0.000 2.420 34 L HA 0.319 4.664 4.340 0.008 0.000 0.260 34 L C -2.922 173.938 176.870 -0.016 0.000 1.508 34 L CA -2.068 52.666 54.840 -0.178 0.000 0.835 34 L CB 1.263 43.160 42.059 -0.269 0.000 1.018 34 L HN -0.261 nan 8.230 nan 0.000 0.520 35 P HA 0.186 nan 4.420 nan 0.000 0.265 35 P C -0.172 177.217 177.300 0.148 0.000 1.187 35 P CA 0.776 63.923 63.100 0.078 0.000 0.766 35 P CB 0.424 32.162 31.700 0.064 0.000 0.820 36 D N -1.086 119.420 120.400 0.177 0.000 3.028 36 D HA -0.223 4.422 4.640 0.008 0.000 0.207 36 D C 0.107 176.561 176.300 0.255 0.000 1.100 36 D CA 0.666 54.787 54.000 0.201 0.000 0.995 36 D CB -1.808 39.095 40.800 0.171 0.000 1.108 36 D HN 0.360 nan 8.370 nan 0.000 0.421 37 F N 2.005 122.027 119.950 0.120 0.000 2.607 37 F HA 0.105 4.636 4.527 0.007 0.000 0.374 37 F C 0.845 176.793 175.800 0.247 0.000 1.104 37 F CA 0.784 58.857 58.000 0.122 0.000 1.296 37 F CB 0.449 39.426 39.000 -0.038 0.000 1.085 37 F HN -0.131 nan 8.300 nan 0.000 0.584 38 Q N 3.585 123.041 119.800 -0.573 0.000 2.458 38 Q HA 0.671 5.016 4.340 0.008 0.000 0.282 38 Q C -1.518 174.037 176.000 -0.740 0.000 1.106 38 Q CA -1.324 54.199 55.803 -0.467 0.000 0.814 38 Q CB 2.738 31.134 28.738 -0.571 0.000 1.425 38 Q HN 0.468 nan 8.270 nan 0.000 0.437 39 V N 1.534 121.282 119.914 -0.275 0.000 2.604 39 V HA 0.495 4.620 4.120 0.008 0.000 0.305 39 V C -1.181 174.839 176.094 -0.122 0.000 1.043 39 V CA -0.587 61.678 62.300 -0.059 0.000 0.888 39 V CB 1.195 33.194 31.823 0.293 0.000 0.995 39 V HN 0.533 nan 8.190 nan 0.000 0.429 40 F N 2.541 122.638 119.950 0.245 0.000 2.443 40 F HA 0.553 5.084 4.527 0.007 0.000 0.335 40 F C 0.282 176.162 175.800 0.133 0.000 1.104 40 F CA -0.474 57.626 58.000 0.167 0.000 1.013 40 F CB 1.641 40.687 39.000 0.078 0.000 1.136 40 F HN 0.395 nan 8.300 nan 0.000 0.470 41 Q N 3.085 123.042 119.800 0.261 0.000 2.348 41 Q HA 0.517 4.862 4.340 0.008 0.000 0.265 41 Q C -1.685 174.260 176.000 -0.092 0.000 0.998 41 Q CA -0.608 55.173 55.803 -0.036 0.000 0.831 41 Q CB 1.681 30.480 28.738 0.102 0.000 1.251 41 Q HN 0.562 nan 8.270 nan 0.000 0.456 42 V N 6.425 126.176 119.914 -0.272 0.000 2.408 42 V HA 0.280 4.405 4.120 0.008 0.000 0.267 42 V C 0.289 176.137 176.094 -0.409 0.000 1.047 42 V CA -0.282 61.759 62.300 -0.431 0.000 0.937 42 V CB 0.660 31.930 31.823 -0.922 0.000 0.999 42 V HN 0.725 nan 8.190 nan 0.000 0.472 43 I N 8.460 128.837 120.570 -0.322 0.000 2.365 43 I HA 0.319 4.494 4.170 0.008 0.000 0.291 43 I C -1.865 173.952 176.117 -0.500 0.000 1.004 43 I CA -1.915 59.108 61.300 -0.462 0.000 1.311 43 I CB 1.694 39.553 38.000 -0.235 0.000 1.401 43 I HN 0.428 nan 8.210 nan 0.000 0.491 44 P HA 0.071 nan 4.420 nan 0.000 0.269 44 P C -0.450 176.622 177.300 -0.379 0.000 1.209 44 P CA -0.146 62.622 63.100 -0.553 0.000 0.776 44 P CB 0.804 32.058 31.700 -0.743 0.000 0.876 45 N N 0.309 118.809 118.700 -0.335 0.000 2.415 45 N HA -0.035 4.710 4.740 0.008 0.000 0.176 45 N C 0.487 175.924 175.510 -0.121 0.000 1.042 45 N CA 0.779 53.662 53.050 -0.279 0.000 0.902 45 N CB -0.297 37.988 38.487 -0.337 0.000 0.986 45 N HN 0.700 nan 8.380 nan 0.000 0.447 46 H N -4.962 114.060 119.070 -0.079 0.000 2.990 46 H HA 0.589 5.150 4.556 0.009 0.000 0.343 46 H C 0.717 176.043 175.328 -0.004 0.000 1.270 46 H CA -0.295 55.735 56.048 -0.031 0.000 1.118 46 H CB 0.301 30.053 29.762 -0.015 0.000 1.861 46 H HN -0.175 nan 8.280 nan 0.000 0.544 47 E N 0.105 120.430 120.200 0.207 0.000 2.268 47 E HA -0.131 4.224 4.350 0.008 0.000 0.195 47 E C 0.569 177.285 176.600 0.195 0.000 0.995 47 E CA 1.520 58.024 56.400 0.174 0.000 0.836 47 E CB -0.600 29.190 29.700 0.151 0.000 0.763 47 E HN 0.680 nan 8.360 nan 0.000 0.491 48 D N 0.470 121.047 120.400 0.295 0.000 2.340 48 D HA 0.067 4.712 4.640 0.008 0.000 0.220 48 D C 0.206 176.620 176.300 0.190 0.000 1.039 48 D CA 0.372 54.532 54.000 0.266 0.000 0.866 48 D CB 0.203 41.178 40.800 0.292 0.000 0.913 48 D HN 0.831 nan 8.370 nan 0.000 0.523 49 E N 0.673 120.898 120.200 0.041 0.000 2.277 49 E HA 0.520 4.875 4.350 0.008 0.000 0.266 49 E C -2.721 173.853 176.600 -0.042 0.000 0.901 49 E CA -2.044 54.328 56.400 -0.046 0.000 0.782 49 E CB 2.288 31.859 29.700 -0.214 0.000 1.228 49 E HN -0.181 nan 8.360 nan 0.000 0.424 50 P HA 0.208 nan 4.420 nan 0.000 0.284 50 P C -1.159 176.119 177.300 -0.036 0.000 1.292 50 P CA -0.624 62.567 63.100 0.152 0.000 0.800 50 P CB 0.559 32.428 31.700 0.281 0.000 1.188 51 W N -0.684 120.671 121.300 0.092 0.000 2.469 51 W HA 0.471 5.136 4.660 0.008 0.000 0.320 51 W C -0.691 175.851 176.519 0.039 0.000 1.086 51 W CA -0.281 57.077 57.345 0.022 0.000 1.211 51 W CB 1.063 30.616 29.460 0.156 0.000 1.298 51 W HN -0.053 nan 8.180 nan 0.000 0.525 52 V N 3.918 123.830 119.914 -0.003 0.000 2.448 52 V HA 0.367 4.492 4.120 0.008 0.000 0.295 52 V C -1.142 174.931 176.094 -0.034 0.000 1.025 52 V CA -1.308 61.005 62.300 0.022 0.000 0.859 52 V CB 0.785 32.424 31.823 -0.306 0.000 0.988 52 V HN 0.300 nan 8.190 nan 0.000 0.431 53 Y N 3.130 123.579 120.300 0.249 0.000 2.328 53 Y HA 0.700 5.254 4.550 0.008 0.000 0.337 53 Y C -0.056 176.062 175.900 0.363 0.000 0.966 53 Y CA -0.852 57.424 58.100 0.294 0.000 1.136 53 Y CB 2.104 40.742 38.460 0.296 0.000 1.170 53 Y HN 0.390 nan 8.280 nan 0.000 0.470 54 V N 2.916 123.117 119.914 0.478 0.000 2.588 54 V HA 0.436 4.561 4.120 0.008 0.000 0.304 54 V C -0.209 176.161 176.094 0.459 0.000 1.042 54 V CA -1.198 61.414 62.300 0.520 0.000 0.877 54 V CB 1.833 33.946 31.823 0.484 0.000 0.996 54 V HN 0.838 nan 8.190 nan 0.000 0.425 55 S N 2.821 118.798 115.700 0.461 0.000 2.593 55 S HA 0.567 5.042 4.470 0.008 0.000 0.269 55 S C 0.057 174.823 174.600 0.275 0.000 1.334 55 S CA -0.337 58.074 58.200 0.351 0.000 1.015 55 S CB 1.416 64.960 63.200 0.573 0.000 0.912 55 S HN 0.960 nan 8.310 nan 0.000 0.541 56 S N 0.635 116.348 115.700 0.022 0.000 2.737 56 S HA 0.632 5.107 4.470 0.008 0.000 0.269 56 S C 0.338 175.098 174.600 0.266 0.000 1.150 56 S CA 0.099 58.428 58.200 0.214 0.000 1.077 56 S CB 0.305 63.646 63.200 0.234 0.000 1.075 56 S HN 1.855 nan 8.310 nan 0.000 0.476 57 G N 4.208 113.309 108.800 0.501 0.000 3.110 57 G HA2 -0.117 3.848 3.960 0.008 0.000 0.205 57 G HA3 -0.117 3.848 3.960 0.008 0.000 0.205 57 G C 0.782 175.836 174.900 0.258 0.000 1.019 57 G CA 0.165 45.503 45.100 0.396 0.000 0.826 57 G HN 0.627 nan 8.290 nan 0.000 0.481 58 I N 2.040 122.800 120.570 0.316 0.000 2.361 58 I HA 0.018 4.193 4.170 0.008 0.000 0.251 58 I C 2.804 178.962 176.117 0.069 0.000 1.133 58 I CA 1.545 62.954 61.300 0.183 0.000 1.413 58 I CB -0.213 37.912 38.000 0.208 0.000 1.073 58 I HN 0.271 nan 8.210 nan 0.000 0.424 59 G N -0.049 108.739 108.800 -0.020 0.000 2.471 59 G HA2 -0.191 3.774 3.960 0.008 0.000 0.219 59 G HA3 -0.191 3.774 3.960 0.008 0.000 0.219 59 G C 1.524 176.260 174.900 -0.273 0.000 1.125 59 G CA 0.132 45.150 45.100 -0.137 0.000 0.775 59 G HN 0.420 nan 8.290 nan 0.000 0.548 60 Q N -0.968 118.529 119.800 -0.506 0.000 2.291 60 Q HA 0.000 4.345 4.340 0.008 0.000 0.205 60 Q C 1.657 177.236 176.000 -0.702 0.000 0.970 60 Q CA 0.855 56.234 55.803 -0.707 0.000 0.876 60 Q CB -0.073 28.109 28.738 -0.927 0.000 0.935 60 Q HN 0.654 nan 8.270 nan 0.000 0.455 61 F N -1.720 118.127 119.950 -0.171 0.000 2.553 61 F HA 0.063 4.590 4.527 -0.001 0.000 0.282 61 F C 1.586 177.338 175.800 -0.080 0.000 1.089 61 F CA 0.000 57.932 58.000 -0.113 0.000 1.411 61 F CB 0.233 39.165 39.000 -0.113 0.000 1.125 61 F HN -0.034 nan 8.300 nan 0.000 0.610 62 L N -0.539 120.737 121.223 0.088 0.000 2.515 62 L HA 0.437 4.782 4.340 0.008 0.000 0.223 62 L C 1.679 178.542 176.870 -0.012 0.000 1.079 62 L CA 1.284 56.163 54.840 0.065 0.000 0.857 62 L CB -0.129 41.992 42.059 0.103 0.000 1.050 62 L HN 0.282 nan 8.230 nan 0.000 0.476 63 G N -0.646 108.099 108.800 -0.092 0.000 2.176 63 G HA2 -0.219 3.746 3.960 0.008 0.000 0.253 63 G HA3 -0.219 3.746 3.960 0.008 0.000 0.253 63 G C 0.058 174.774 174.900 -0.306 0.000 0.979 63 G CA 0.441 45.452 45.100 -0.149 0.000 0.641 63 G HN 0.549 nan 8.290 nan 0.000 0.530 64 Q N -0.607 118.958 119.800 -0.392 0.000 2.435 64 Q HA 0.740 5.085 4.340 0.008 0.000 0.282 64 Q C -1.319 174.228 176.000 -0.754 0.000 1.020 64 Q CA -1.029 54.315 55.803 -0.766 0.000 0.820 64 Q CB 1.754 29.817 28.738 -1.126 0.000 1.436 64 Q HN 0.184 nan 8.270 nan 0.000 0.395 65 E N 0.770 120.370 120.200 -0.999 0.000 2.281 65 E HA 0.694 5.049 4.350 0.008 0.000 0.257 65 E C -0.955 175.120 176.600 -0.875 0.000 0.971 65 E CA -0.619 55.346 56.400 -0.725 0.000 0.839 65 E CB 1.205 30.560 29.700 -0.575 0.000 1.238 65 E HN 0.470 nan 8.360 nan 0.000 0.412 66 F N 0.299 120.338 119.950 0.148 0.000 2.576 66 F HA 0.525 5.056 4.527 0.006 0.000 0.313 66 F C -0.303 175.713 175.800 0.361 0.000 1.078 66 F CA -1.046 57.075 58.000 0.201 0.000 0.921 66 F CB 1.244 40.335 39.000 0.151 0.000 1.232 66 F HN 0.334 nan 8.300 nan 0.000 0.459 67 F N 0.098 120.305 119.950 0.428 0.000 2.599 67 F HA 0.894 5.425 4.527 0.007 0.000 0.311 67 F C -1.708 174.281 175.800 0.314 0.000 1.076 67 F CA -1.522 56.702 58.000 0.374 0.000 0.937 67 F CB 1.318 40.543 39.000 0.375 0.000 1.282 67 F HN 0.262 nan 8.300 nan 0.000 0.460 68 I N 3.226 124.073 120.570 0.461 0.000 2.433 68 I HA 0.426 4.601 4.170 0.008 0.000 0.292 68 I C -0.797 175.619 176.117 0.499 0.000 1.001 68 I CA -0.790 60.686 61.300 0.294 0.000 1.119 68 I CB 2.079 40.096 38.000 0.029 0.000 1.289 68 I HN 0.531 nan 8.210 nan 0.000 0.438 69 I N 4.770 125.680 120.570 0.568 0.000 2.312 69 I HA 0.314 4.490 4.170 0.008 0.000 0.290 69 I C 0.119 176.582 176.117 0.576 0.000 1.008 69 I CA -0.120 61.526 61.300 0.578 0.000 1.226 69 I CB 1.409 39.772 38.000 0.605 0.000 1.371 69 I HN 0.459 nan 8.210 nan 0.000 0.468 70 S N 7.488 123.480 115.700 0.487 0.000 2.482 70 S HA 0.504 4.979 4.470 0.008 0.000 0.303 70 S C -1.647 173.141 174.600 0.314 0.000 1.091 70 S CA -1.723 56.691 58.200 0.356 0.000 1.057 70 S CB 1.622 64.992 63.200 0.284 0.000 1.031 70 S HN 0.414 nan 8.310 nan 0.000 0.485 71 P HA 0.092 nan 4.420 nan 0.000 0.223 71 P C -0.134 177.370 177.300 0.340 0.000 1.151 71 P CA 0.828 64.059 63.100 0.217 0.000 0.787 71 P CB -0.238 31.575 31.700 0.188 0.000 0.788 72 F N -2.346 117.736 119.950 0.220 0.000 2.643 72 F HA 0.613 5.145 4.527 0.009 0.000 0.314 72 F C -0.294 175.191 175.800 -0.525 0.000 1.096 72 F CA -2.421 55.538 58.000 -0.068 0.000 0.953 72 F CB 0.583 39.541 39.000 -0.069 0.000 1.345 72 F HN -0.354 nan 8.300 nan 0.000 0.468 73 E N 0.825 120.458 120.200 -0.945 0.000 2.376 73 E HA 0.410 4.765 4.350 0.008 0.000 0.266 73 E C -1.074 175.401 176.600 -0.208 0.000 1.009 73 E CA 0.219 56.038 56.400 -0.967 0.000 0.902 73 E CB 0.703 29.578 29.700 -1.375 0.000 0.972 73 E HN 0.840 nan 8.360 nan 0.000 0.439 74 T N 4.381 118.863 114.554 -0.119 0.000 3.291 74 T HA 0.256 4.611 4.350 0.008 0.000 0.344 74 T C -2.420 172.097 174.700 -0.305 0.000 1.293 74 T CA -1.286 60.709 62.100 -0.175 0.000 1.108 74 T CB 1.456 70.225 68.868 -0.166 0.000 1.231 74 T HN 0.343 nan 8.240 nan 0.000 0.474 75 P HA 0.060 nan 4.420 nan 0.000 0.237 75 P C 0.880 178.018 177.300 -0.270 0.000 1.178 75 P CA 0.582 63.536 63.100 -0.243 0.000 0.766 75 P CB 0.275 31.875 31.700 -0.166 0.000 0.876 76 E N -0.383 119.607 120.200 -0.349 0.000 2.130 76 E HA -0.223 4.132 4.350 0.008 0.000 0.196 76 E C 1.879 178.314 176.600 -0.275 0.000 0.998 76 E CA 1.143 57.347 56.400 -0.326 0.000 0.806 76 E CB -0.404 29.044 29.700 -0.420 0.000 0.738 76 E HN 0.498 nan 8.360 nan 0.000 0.459 77 H N -0.130 118.771 119.070 -0.282 0.000 2.428 77 H HA -0.003 4.558 4.556 0.008 0.000 0.296 77 H C 2.177 177.458 175.328 -0.078 0.000 1.062 77 H CA 0.795 56.697 56.048 -0.243 0.000 1.350 77 H CB -0.133 29.240 29.762 -0.649 0.000 1.403 77 H HN 0.218 nan 8.280 nan 0.000 0.533 78 I N 0.875 121.424 120.570 -0.035 0.000 2.226 78 I HA -0.223 3.952 4.170 0.008 0.000 0.245 78 I C 2.204 178.498 176.117 0.294 0.000 1.100 78 I CA 1.286 62.667 61.300 0.135 0.000 1.374 78 I CB -0.187 37.740 38.000 -0.122 0.000 1.057 78 I HN 0.186 nan 8.210 nan 0.000 0.413 79 E N 0.407 120.706 120.200 0.165 0.000 2.077 79 E HA -0.175 4.180 4.350 0.008 0.000 0.193 79 E C 2.159 178.863 176.600 0.173 0.000 0.989 79 E CA 1.858 58.368 56.400 0.184 0.000 0.800 79 E CB -0.205 29.544 29.700 0.082 0.000 0.746 79 E HN 0.404 nan 8.360 nan 0.000 0.452 80 T N 1.370 116.031 114.554 0.179 0.000 2.708 80 T HA -0.120 4.235 4.350 0.008 0.000 0.266 80 T C 1.901 176.735 174.700 0.224 0.000 1.037 80 T CA 0.895 63.127 62.100 0.220 0.000 1.146 80 T CB -0.187 68.886 68.868 0.343 0.000 0.865 80 T HN 0.071 nan 8.240 nan 0.000 0.435 81 L N 0.502 121.895 121.223 0.283 0.000 2.141 81 L HA 0.100 4.445 4.340 0.008 0.000 0.209 81 L C 1.843 178.815 176.870 0.169 0.000 1.094 81 L CA 0.094 55.122 54.840 0.314 0.000 0.763 81 L CB -0.710 41.636 42.059 0.478 0.000 0.908 81 L HN 0.208 nan 8.230 nan 0.000 0.437 85 A N 0.402 122.936 122.820 -0.476 0.000 1.883 85 A HA -0.225 4.100 4.320 0.008 0.000 0.217 85 A C 2.359 179.604 177.584 -0.565 0.000 1.186 85 A CA 2.645 54.283 52.037 -0.665 0.000 0.624 85 A CB -0.597 17.603 19.000 -1.333 0.000 0.822 85 A HN 0.377 nan 8.150 nan 0.000 0.444 86 S N -0.341 115.074 115.700 -0.475 0.000 2.359 86 S HA -0.085 4.390 4.470 0.008 0.000 0.224 86 S C 2.201 176.625 174.600 -0.294 0.000 1.035 86 S CA 1.823 59.801 58.200 -0.370 0.000 1.018 86 S CB -0.570 62.499 63.200 -0.218 0.000 0.876 86 S HN 0.901 nan 8.310 nan 0.000 0.448 87 A N 1.370 124.074 122.820 -0.193 0.000 1.933 87 A HA 0.075 4.400 4.320 0.008 0.000 0.218 87 A C 1.707 179.177 177.584 -0.191 0.000 1.175 87 A CA 1.447 53.487 52.037 0.005 0.000 0.628 87 A CB -1.191 17.907 19.000 0.163 0.000 0.814 87 A HN 0.809 nan 8.150 nan 0.000 0.444 91 Y N 2.045 122.434 120.300 0.149 0.000 2.473 91 Y HA 0.258 4.815 4.550 0.011 0.000 0.345 91 Y C -2.116 173.929 175.900 0.242 0.000 0.932 91 Y CA -2.423 55.786 58.100 0.180 0.000 1.124 91 Y CB 0.586 39.174 38.460 0.214 0.000 1.162 91 Y HN 0.128 nan 8.280 nan 0.000 0.629 92 P HA -0.165 nan 4.420 nan 0.000 0.218 92 P C 0.549 178.019 177.300 0.283 0.000 1.148 92 P CA 1.556 64.806 63.100 0.249 0.000 0.822 92 P CB 0.575 32.355 31.700 0.135 0.000 0.784 93 D N -0.008 120.524 120.400 0.220 0.000 2.263 93 D HA -0.134 4.511 4.640 0.008 0.000 0.208 93 D C 2.004 178.384 176.300 0.132 0.000 0.971 93 D CA 0.947 55.043 54.000 0.159 0.000 0.867 93 D CB -0.507 40.362 40.800 0.116 0.000 0.929 93 D HN 0.394 nan 8.370 nan 0.000 0.492 94 Q N -1.023 118.874 119.800 0.162 0.000 2.451 94 Q HA 0.056 4.401 4.340 0.008 0.000 0.206 94 Q C 0.102 175.909 176.000 -0.321 0.000 0.947 94 Q CA 0.262 56.026 55.803 -0.065 0.000 0.937 94 Q CB 0.256 28.936 28.738 -0.096 0.000 1.025 94 Q HN 0.253 nan 8.270 nan 0.000 0.511 95 F N 1.195 121.208 119.950 0.105 0.000 2.798 95 F HA 0.256 4.787 4.527 0.007 0.000 0.333 95 F C 0.064 176.044 175.800 0.301 0.000 1.324 95 F CA -0.479 57.605 58.000 0.140 0.000 1.183 95 F CB 0.616 39.686 39.000 0.115 0.000 1.132 95 F HN -0.157 nan 8.300 nan 0.000 0.521 96 Q N 0.508 120.452 119.800 0.240 0.000 2.351 96 Q HA 0.464 4.809 4.340 0.008 0.000 0.273 96 Q C -0.084 175.964 176.000 0.081 0.000 1.077 96 Q CA -1.118 54.820 55.803 0.225 0.000 0.843 96 Q CB 2.817 31.639 28.738 0.140 0.000 1.367 96 Q HN 0.311 nan 8.270 nan 0.000 0.449 97 L N 0.858 122.037 121.223 -0.073 0.000 2.593 97 L HA -0.016 4.329 4.340 0.008 0.000 0.287 97 L C 1.312 178.105 176.870 -0.129 0.000 1.243 97 L CA 1.592 56.264 54.840 -0.281 0.000 0.890 97 L CB -0.180 41.631 42.059 -0.413 0.000 1.134 97 L HN 1.072 nan 8.230 nan 0.000 0.502 98 G N 1.665 110.393 108.800 -0.120 0.000 2.176 98 G HA2 -0.224 3.742 3.960 0.008 0.000 0.253 98 G HA3 -0.224 3.742 3.960 0.008 0.000 0.253 98 G C 0.313 175.170 174.900 -0.071 0.000 0.979 98 G CA -0.269 44.786 45.100 -0.076 0.000 0.641 98 G HN 0.460 nan 8.290 nan 0.000 0.530 99 K N 1.551 121.903 120.400 -0.080 0.000 2.154 99 K HA 0.553 4.878 4.320 0.008 0.000 0.264 99 K C 0.833 177.364 176.600 -0.116 0.000 1.008 99 K CA 0.406 56.629 56.287 -0.106 0.000 0.937 99 K CB 1.038 33.453 32.500 -0.142 0.000 1.002 99 K HN 0.506 nan 8.250 nan 0.000 0.469 100 T N -2.372 112.112 114.554 -0.117 0.000 2.928 100 T HA 0.494 4.849 4.350 0.008 0.000 0.284 100 T C 0.011 174.637 174.700 -0.123 0.000 1.008 100 T CA -0.850 61.198 62.100 -0.086 0.000 1.057 100 T CB 1.108 69.934 68.868 -0.069 0.000 1.018 100 T HN 0.110 nan 8.240 nan 0.000 0.493 101 V N 3.229 123.113 119.914 -0.051 0.000 2.378 101 V HA 0.399 4.524 4.120 0.008 0.000 0.288 101 V C 0.005 176.101 176.094 0.003 0.000 1.016 101 V CA -1.083 61.173 62.300 -0.074 0.000 0.840 101 V CB 1.287 33.117 31.823 0.012 0.000 0.994 101 V HN 0.970 nan 8.190 nan 0.000 0.431 102 N N 4.223 122.908 118.700 -0.024 0.000 2.401 102 N HA 0.295 5.040 4.740 0.008 0.000 0.255 102 N C 0.835 176.250 175.510 -0.159 0.000 1.110 102 N CA -0.072 52.879 53.050 -0.165 0.000 0.949 102 N CB 1.119 39.551 38.487 -0.092 0.000 1.110 102 N HN 0.642 nan 8.380 nan 0.000 0.490 103 I N 1.977 122.394 120.570 -0.256 0.000 2.676 103 I HA -0.018 4.157 4.170 0.008 0.000 0.259 103 I C 1.597 177.658 176.117 -0.094 0.000 1.194 103 I CA 0.704 61.919 61.300 -0.142 0.000 1.473 103 I CB -0.288 37.573 38.000 -0.231 0.000 1.096 103 I HN 0.750 nan 8.210 nan 0.000 0.443 104 G N 2.223 110.936 108.800 -0.145 0.000 2.159 104 G HA2 -0.282 3.683 3.960 0.008 0.000 0.256 104 G HA3 -0.282 3.683 3.960 0.008 0.000 0.256 104 G C 0.367 175.225 174.900 -0.070 0.000 0.977 104 G CA 0.430 45.475 45.100 -0.091 0.000 0.652 104 G HN 0.620 nan 8.290 nan 0.000 0.531 105 R N -2.204 118.247 120.500 -0.081 0.000 2.774 105 R HA 0.524 4.869 4.340 0.008 0.000 0.279 105 R C -3.508 172.770 176.300 -0.036 0.000 1.022 105 R CA -1.583 54.488 56.100 -0.047 0.000 0.855 105 R CB 0.027 30.311 30.300 -0.027 0.000 1.279 105 R HN 0.014 nan 8.270 nan 0.000 0.485 106 P HA -0.028 nan 4.420 nan 0.000 0.269 106 P C 0.460 177.822 177.300 0.103 0.000 1.209 106 P CA -0.396 62.740 63.100 0.060 0.000 0.776 106 P CB 0.178 31.890 31.700 0.019 0.000 0.876 107 W N 4.524 125.784 121.300 -0.067 0.000 2.363 107 W HA -0.008 4.657 4.660 0.008 0.000 0.296 107 W C -0.312 176.258 176.519 0.086 0.000 1.212 107 W CA 0.985 58.333 57.345 0.004 0.000 1.260 107 W CB -1.441 28.038 29.460 0.031 0.000 1.131 107 W HN 0.096 nan 8.180 nan 0.000 0.530 108 V N -1.952 117.649 119.914 -0.523 0.000 2.876 108 V HA 0.366 4.491 4.120 0.008 0.000 0.312 108 V C 1.219 177.173 176.094 -0.233 0.000 1.085 108 V CA -0.718 61.312 62.300 -0.450 0.000 0.945 108 V CB 2.134 33.576 31.823 -0.635 0.000 1.017 108 V HN 0.167 nan 8.190 nan 0.000 0.428 109 E N 1.094 121.211 120.200 -0.138 0.000 2.108 109 E HA -0.277 4.078 4.350 0.008 0.000 0.203 109 E C 1.504 178.051 176.600 -0.089 0.000 1.022 109 E CA 2.404 58.746 56.400 -0.097 0.000 0.823 109 E CB 0.145 29.790 29.700 -0.093 0.000 0.744 109 E HN 0.841 nan 8.360 nan 0.000 0.456 110 Q N 0.128 119.873 119.800 -0.092 0.000 2.403 110 Q HA 0.099 4.444 4.340 0.008 0.000 0.203 110 Q C 0.685 176.628 176.000 -0.096 0.000 0.932 110 Q CA 0.057 55.812 55.803 -0.080 0.000 0.945 110 Q CB 0.664 29.358 28.738 -0.072 0.000 1.045 110 Q HN 0.017 nan 8.270 nan 0.000 0.511 111 S N 0.342 115.963 115.700 -0.132 0.000 2.617 111 S HA 0.153 4.628 4.470 0.008 0.000 0.269 111 S C 1.138 175.649 174.600 -0.148 0.000 1.292 111 S CA -0.010 58.069 58.200 -0.201 0.000 1.010 111 S CB 0.935 64.054 63.200 -0.136 0.000 0.944 111 S HN 0.328 nan 8.310 nan 0.000 0.536 112 S N 1.969 117.520 115.700 -0.248 0.000 2.556 112 S HA 0.279 4.754 4.470 0.008 0.000 0.216 112 S C -0.120 174.590 174.600 0.182 0.000 0.970 112 S CA -0.324 57.863 58.200 -0.022 0.000 0.912 112 S CB -0.315 62.919 63.200 0.056 0.000 0.790 112 S HN 0.473 nan 8.310 nan 0.000 0.504 113 F N 2.775 122.846 119.950 0.202 0.000 2.445 113 F HA 0.531 5.063 4.527 0.008 0.000 0.359 113 F C 1.414 177.254 175.800 0.068 0.000 1.101 113 F CA -1.415 56.656 58.000 0.119 0.000 1.177 113 F CB 0.431 39.443 39.000 0.021 0.000 1.110 113 F HN 0.066 nan 8.300 nan 0.000 0.522 114 R N 1.057 121.636 120.500 0.133 0.000 2.508 114 R HA 0.205 4.550 4.340 0.008 0.000 0.300 114 R C -0.704 175.290 176.300 -0.511 0.000 0.970 114 R CA -0.318 55.683 56.100 -0.164 0.000 1.102 114 R CB 0.264 30.437 30.300 -0.212 0.000 1.246 114 R HN 0.640 nan 8.270 nan 0.000 0.539 115 H N -1.234 117.704 119.070 -0.220 0.000 2.821 115 H HA 0.411 4.972 4.556 0.008 0.000 0.373 115 H C -1.150 173.942 175.328 -0.394 0.000 1.165 115 H CA -0.630 55.255 56.048 -0.272 0.000 1.154 115 H CB 1.295 30.973 29.762 -0.141 0.000 1.765 115 H HN -0.177 nan 8.280 nan 0.000 0.549 116 F N 0.967 120.910 119.950 -0.012 0.000 2.492 116 F HA 0.357 4.889 4.527 0.008 0.000 0.327 116 F C -0.474 175.245 175.800 -0.135 0.000 1.079 116 F CA -1.055 56.862 58.000 -0.138 0.000 0.967 116 F CB 1.243 40.158 39.000 -0.141 0.000 1.169 116 F HN 0.248 nan 8.300 nan 0.000 0.472 117 L N 4.027 125.258 121.223 0.014 0.000 2.272 117 L HA 0.526 4.872 4.340 0.008 0.000 0.289 117 L C -0.535 176.269 176.870 -0.110 0.000 1.032 117 L CA -0.315 54.494 54.840 -0.051 0.000 0.810 117 L CB 0.364 42.401 42.059 -0.037 0.000 1.205 117 L HN 0.442 nan 8.230 nan 0.000 0.422 118 I N 4.550 125.076 120.570 -0.074 0.000 2.505 118 I HA 0.145 4.320 4.170 0.008 0.000 0.287 118 I C 0.546 176.592 176.117 -0.119 0.000 1.104 118 I CA 0.518 61.793 61.300 -0.042 0.000 1.387 118 I CB 0.392 38.425 38.000 0.054 0.000 1.404 118 I HN 0.694 nan 8.210 nan 0.000 0.528 119 S N 6.556 122.184 115.700 -0.120 0.000 2.599 119 S HA 0.642 5.117 4.470 0.008 0.000 0.294 119 S C -0.348 174.172 174.600 -0.135 0.000 1.094 119 S CA -0.781 57.358 58.200 -0.103 0.000 0.931 119 S CB 1.188 64.369 63.200 -0.031 0.000 1.093 119 S HN 0.431 nan 8.310 nan 0.000 0.488 120 L N 3.285 124.334 121.223 -0.290 0.000 2.467 120 L HA 0.317 4.662 4.340 0.008 0.000 0.270 120 L C -1.678 174.993 176.870 -0.331 0.000 1.205 120 L CA -1.450 53.172 54.840 -0.362 0.000 0.828 120 L CB 0.336 42.058 42.059 -0.562 0.000 1.101 120 L HN 0.560 nan 8.230 nan 0.000 0.479 121 P HA 0.051 nan 4.420 nan 0.000 0.219 121 P C 0.000 177.242 177.300 -0.097 0.000 1.832 121 P CA -0.212 62.961 63.100 0.122 0.000 1.014 121 P CB -0.051 31.884 31.700 0.391 0.000 1.939 122 Y N 1.541 121.854 120.300 0.022 0.000 2.193 122 Y HA -0.135 4.420 4.550 0.010 0.000 0.285 122 Y C -0.217 175.547 175.900 -0.225 0.000 1.166 122 Y CA 1.688 59.767 58.100 -0.035 0.000 1.181 122 Y CB -2.671 35.852 38.460 0.105 0.000 0.976 122 Y HN 0.329 nan 8.280 nan 0.000 0.520 123 P HA -0.116 nan 4.420 nan 0.000 0.223 123 P C 0.454 177.425 177.300 -0.548 0.000 1.151 123 P CA 1.594 64.308 63.100 -0.642 0.000 0.787 123 P CB -0.019 30.946 31.700 -1.224 0.000 0.788 124 Y N -2.108 118.157 120.300 -0.059 0.000 2.589 124 Y HA 0.420 4.975 4.550 0.008 0.000 0.271 124 Y C 1.648 177.503 175.900 -0.075 0.000 1.107 124 Y CA 0.414 58.473 58.100 -0.067 0.000 1.273 124 Y CB -0.265 37.968 38.460 -0.379 0.000 1.266 124 Y HN -0.085 nan 8.280 nan 0.000 0.504 125 G N 0.667 109.500 108.800 0.055 0.000 2.698 125 G HA2 -0.299 3.666 3.960 0.008 0.000 0.225 125 G HA3 -0.299 3.666 3.960 0.008 0.000 0.225 125 G C 0.524 175.432 174.900 0.013 0.000 1.345 125 G CA 0.123 45.258 45.100 0.059 0.000 0.871 125 G HN 0.227 nan 8.290 nan 0.000 0.540 126 Q N -0.408 119.431 119.800 0.065 0.000 2.224 126 Q HA -0.063 4.282 4.340 0.008 0.000 0.203 126 Q C 2.319 178.359 176.000 0.066 0.000 0.970 126 Q CA 1.948 57.813 55.803 0.104 0.000 0.865 126 Q CB -0.160 28.646 28.738 0.112 0.000 0.922 126 Q HN 0.741 nan 8.270 nan 0.000 0.445 127 E N 0.023 120.226 120.200 0.005 0.000 2.153 127 E HA -0.195 4.160 4.350 0.008 0.000 0.194 127 E C 1.863 178.322 176.600 -0.235 0.000 0.988 127 E CA 0.805 57.192 56.400 -0.022 0.000 0.811 127 E CB 0.054 29.800 29.700 0.077 0.000 0.746 127 E HN 0.270 nan 8.360 nan 0.000 0.466 128 L N 1.125 121.994 121.223 -0.590 0.000 2.162 128 L HA -0.051 4.294 4.340 0.008 0.000 0.205 128 L C 2.237 179.018 176.870 -0.148 0.000 1.086 128 L CA 1.499 55.854 54.840 -0.808 0.000 0.778 128 L CB -0.155 41.066 42.059 -1.396 0.000 0.928 128 L HN -0.007 nan 8.230 nan 0.000 0.446 129 E N -1.208 118.985 120.200 -0.011 0.000 2.070 129 E HA -0.238 4.117 4.350 0.008 0.000 0.197 129 E C -0.038 176.598 176.600 0.060 0.000 1.004 129 E CA 1.398 57.867 56.400 0.115 0.000 0.805 129 E CB -0.038 29.762 29.700 0.168 0.000 0.744 129 E HN 0.469 nan 8.360 nan 0.000 0.451 133 N N 0.590 119.312 118.700 0.037 0.000 2.362 133 N HA 0.244 4.989 4.740 0.008 0.000 0.211 133 N C -0.575 174.921 175.510 -0.023 0.000 1.170 133 N CA 0.407 53.473 53.050 0.026 0.000 0.828 133 N CB 1.389 39.882 38.487 0.010 0.000 1.034 133 N HN 0.038 nan 8.380 nan 0.000 0.475 134 V N 0.490 120.368 119.914 -0.060 0.000 2.808 134 V HA 0.398 4.523 4.120 0.008 0.000 0.308 134 V C -0.114 175.767 176.094 -0.355 0.000 1.099 134 V CA -0.899 61.276 62.300 -0.207 0.000 0.920 134 V CB 2.960 34.694 31.823 -0.149 0.000 1.014 134 V HN -0.016 nan 8.190 nan 0.000 0.425 135 R N 2.350 122.482 120.500 -0.613 0.000 2.787 135 R HA 0.715 5.060 4.340 0.008 0.000 0.271 135 R C -1.670 174.063 176.300 -0.945 0.000 0.993 135 R CA -0.579 55.070 56.100 -0.752 0.000 0.993 135 R CB 1.922 31.655 30.300 -0.945 0.000 1.155 135 R HN 0.528 nan 8.270 nan 0.000 0.486 136 F N 1.835 121.501 119.950 -0.474 0.000 2.403 136 F HA 0.401 4.935 4.527 0.012 0.000 0.355 136 F C -0.682 175.167 175.800 0.082 0.000 1.119 136 F CA -0.568 57.327 58.000 -0.174 0.000 1.007 136 F CB 0.818 39.855 39.000 0.061 0.000 1.194 136 F HN 0.218 nan 8.300 nan 0.000 0.443 137 F N 1.704 121.670 119.950 0.027 0.000 2.425 137 F HA 0.307 4.838 4.527 0.007 0.000 0.331 137 F C -0.371 175.327 175.800 -0.169 0.000 1.085 137 F CA -1.942 56.057 58.000 -0.001 0.000 1.028 137 F CB 1.024 40.004 39.000 -0.034 0.000 1.177 137 F HN 0.411 nan 8.300 nan 0.000 0.487 138 W N 4.965 126.058 121.300 -0.344 0.000 2.338 138 W HA 0.524 5.188 4.660 0.007 0.000 0.307 138 W C -1.219 175.047 176.519 -0.421 0.000 1.167 138 W CA -1.725 55.098 57.345 -0.870 0.000 1.208 138 W CB 0.633 29.760 29.460 -0.556 0.000 1.228 138 W HN 0.325 nan 8.180 nan 0.000 0.499 139 L N 8.868 129.861 121.223 -0.384 0.000 2.334 139 L HA 0.120 4.465 4.340 0.008 0.000 0.286 139 L C 0.046 176.426 176.870 -0.817 0.000 1.108 139 L CA -0.752 53.691 54.840 -0.661 0.000 0.875 139 L CB -0.193 41.186 42.059 -1.133 0.000 1.246 139 L HN 0.258 nan 8.230 nan 0.000 0.439 140 L N 7.299 128.002 121.223 -0.867 0.000 2.260 140 L HA 0.518 4.863 4.340 0.008 0.000 0.289 140 L C -2.336 174.290 176.870 -0.406 0.000 1.057 140 L CA -1.855 52.364 54.840 -1.034 0.000 0.811 140 L CB 0.623 41.874 42.059 -1.347 0.000 1.184 140 L HN 0.157 nan 8.230 nan 0.000 0.429 141 P HA 0.228 nan 4.420 nan 0.000 0.268 141 P C -0.813 176.205 177.300 -0.470 0.000 1.204 141 P CA 0.155 62.987 63.100 -0.447 0.000 0.768 141 P CB 0.470 31.569 31.700 -1.002 0.000 0.842 142 I N -0.837 119.512 120.570 -0.369 0.000 2.892 142 I HA 0.660 4.835 4.170 0.008 0.000 0.306 142 I C 0.222 176.074 176.117 -0.442 0.000 1.078 142 I CA -1.036 60.038 61.300 -0.378 0.000 1.032 142 I CB 2.319 40.254 38.000 -0.108 0.000 1.229 142 I HN 0.241 nan 8.210 nan 0.000 0.435 143 T N 0.506 114.754 114.554 -0.510 0.000 2.788 143 T HA 0.226 4.581 4.350 0.008 0.000 0.287 143 T C 0.728 175.401 174.700 -0.045 0.000 1.007 143 T CA -0.086 61.818 62.100 -0.327 0.000 1.005 143 T CB 1.211 69.936 68.868 -0.238 0.000 1.012 143 T HN 0.822 nan 8.240 nan 0.000 0.530 144 Q N 0.087 119.943 119.800 0.094 0.000 2.119 144 Q HA -0.074 4.271 4.340 0.008 0.000 0.201 144 Q C 2.629 178.625 176.000 -0.007 0.000 0.972 144 Q CA 1.842 57.694 55.803 0.081 0.000 0.847 144 Q CB -0.451 28.370 28.738 0.138 0.000 0.903 144 Q HN 1.005 nan 8.270 nan 0.000 0.433 145 T N -1.699 112.856 114.554 0.001 0.000 2.904 145 T HA -0.091 4.264 4.350 0.008 0.000 0.267 145 T C 1.483 176.159 174.700 -0.040 0.000 1.059 145 T CA 0.990 63.077 62.100 -0.022 0.000 1.137 145 T CB -0.093 68.769 68.868 -0.010 0.000 0.879 145 T HN 0.239 nan 8.240 nan 0.000 0.467 146 E N 0.761 120.916 120.200 -0.074 0.000 2.077 146 E HA -0.118 4.237 4.350 0.008 0.000 0.193 146 E C 2.543 179.113 176.600 -0.050 0.000 0.989 146 E CA 0.723 57.069 56.400 -0.091 0.000 0.800 146 E CB -0.155 29.493 29.700 -0.088 0.000 0.746 146 E HN 0.269 nan 8.360 nan 0.000 0.452 147 R N 1.077 121.495 120.500 -0.136 0.000 2.081 147 R HA -0.154 4.191 4.340 0.008 0.000 0.235 147 R C 2.375 178.584 176.300 -0.151 0.000 1.131 147 R CA 0.986 56.940 56.100 -0.244 0.000 0.960 147 R CB -0.533 29.381 30.300 -0.645 0.000 0.856 147 R HN 0.212 nan 8.270 nan 0.000 0.436 148 L N 0.660 121.823 121.223 -0.101 0.000 2.046 148 L HA -0.151 4.194 4.340 0.008 0.000 0.208 148 L C 2.220 179.096 176.870 0.009 0.000 1.077 148 L CA 1.694 56.501 54.840 -0.056 0.000 0.747 148 L CB -0.894 41.137 42.059 -0.048 0.000 0.896 148 L HN 0.186 nan 8.230 nan 0.000 0.432 149 F N -0.215 119.671 119.950 -0.108 0.000 2.147 149 F HA -0.269 4.263 4.527 0.008 0.000 0.301 149 F C 1.949 177.755 175.800 0.011 0.000 1.084 149 F CA 1.763 59.722 58.000 -0.068 0.000 1.268 149 F CB -0.223 38.662 39.000 -0.191 0.000 1.009 149 F HN 0.081 nan 8.300 nan 0.000 0.486 150 L N 0.211 121.465 121.223 0.052 0.000 2.465 150 L HA -0.160 4.185 4.340 0.008 0.000 0.224 150 L C 1.713 178.521 176.870 -0.103 0.000 1.145 150 L CA 0.334 55.150 54.840 -0.039 0.000 0.834 150 L CB -0.748 41.295 42.059 -0.027 0.000 0.944 150 L HN 0.160 nan 8.230 nan 0.000 0.451 151 N N -0.307 118.329 118.700 -0.107 0.000 2.309 151 N HA -0.101 4.644 4.740 0.008 0.000 0.182 151 N C 1.549 176.956 175.510 -0.170 0.000 1.018 151 N CA 1.710 54.686 53.050 -0.123 0.000 0.876 151 N CB -0.012 38.411 38.487 -0.105 0.000 0.972 151 N HN 0.394 nan 8.380 nan 0.000 0.434 152 T N -3.746 110.664 114.554 -0.240 0.000 3.275 152 T HA 0.295 4.650 4.350 0.008 0.000 0.298 152 T C -0.274 173.988 174.700 -0.730 0.000 0.988 152 T CA -0.427 61.429 62.100 -0.406 0.000 0.936 152 T CB -0.085 68.531 68.868 -0.419 0.000 1.159 152 T HN 0.032 nan 8.240 nan 0.000 0.519 153 H N 0.824 119.617 119.070 -0.461 0.000 3.016 153 H HA 0.667 5.228 4.556 0.008 0.000 0.362 153 H C -0.351 174.806 175.328 -0.284 0.000 1.233 153 H CA -0.670 55.086 56.048 -0.487 0.000 1.124 153 H CB 1.751 30.882 29.762 -1.052 0.000 1.850 153 H HN 0.252 nan 8.280 nan 0.000 0.549 154 S N -0.149 115.530 115.700 -0.036 0.000 2.617 154 S HA 0.149 4.624 4.470 0.008 0.000 0.269 154 S C 1.130 175.732 174.600 0.002 0.000 1.292 154 S CA -0.586 57.598 58.200 -0.027 0.000 1.010 154 S CB 1.040 64.228 63.200 -0.020 0.000 0.944 154 S HN 0.380 nan 8.310 nan 0.000 0.536 155 V N 0.969 120.871 119.914 -0.020 0.000 2.332 155 V HA -0.167 3.958 4.120 0.008 0.000 0.248 155 V C 3.065 179.136 176.094 -0.038 0.000 1.055 155 V CA 2.326 64.606 62.300 -0.033 0.000 1.038 155 V CB -1.363 30.439 31.823 -0.035 0.000 0.651 155 V HN 1.001 nan 8.190 nan 0.000 0.450 156 E N -0.217 119.973 120.200 -0.017 0.000 2.085 156 E HA -0.283 4.072 4.350 0.008 0.000 0.194 156 E C 2.110 178.695 176.600 -0.025 0.000 0.994 156 E CA 1.832 58.224 56.400 -0.014 0.000 0.801 156 E CB -0.328 29.373 29.700 0.001 0.000 0.743 156 E HN 0.850 nan 8.360 nan 0.000 0.453 157 E N -0.425 119.781 120.200 0.010 0.000 2.077 157 E HA -0.144 4.211 4.350 0.008 0.000 0.193 157 E C 2.239 178.815 176.600 -0.039 0.000 0.989 157 E CA 1.337 57.762 56.400 0.041 0.000 0.800 157 E CB -0.288 29.502 29.700 0.151 0.000 0.746 157 E HN 0.296 nan 8.360 nan 0.000 0.452 158 L N 1.594 122.776 121.223 -0.068 0.000 2.046 158 L HA -0.172 4.173 4.340 0.008 0.000 0.208 158 L C 1.859 178.302 176.870 -0.711 0.000 1.077 158 L CA 1.814 56.392 54.840 -0.437 0.000 0.747 158 L CB -0.188 41.611 42.059 -0.433 0.000 0.896 158 L HN 0.037 nan 8.230 nan 0.000 0.432 159 E N -1.337 118.619 120.200 -0.407 0.000 2.153 159 E HA -0.188 4.167 4.350 0.008 0.000 0.194 159 E C 1.910 178.430 176.600 -0.134 0.000 0.988 159 E CA 1.536 57.794 56.400 -0.238 0.000 0.811 159 E CB -0.137 29.536 29.700 -0.046 0.000 0.746 159 E HN 0.540 nan 8.360 nan 0.000 0.466 160 T N 0.778 115.257 114.554 -0.125 0.000 2.708 160 T HA -0.154 4.201 4.350 0.008 0.000 0.266 160 T C 2.045 176.700 174.700 -0.075 0.000 1.037 160 T CA 1.321 63.378 62.100 -0.072 0.000 1.146 160 T CB -0.099 68.739 68.868 -0.049 0.000 0.865 160 T HN -0.011 nan 8.240 nan 0.000 0.435 161 K N 0.701 121.006 120.400 -0.159 0.000 2.103 161 K HA -0.023 4.302 4.320 0.008 0.000 0.207 161 K C 2.056 178.665 176.600 0.015 0.000 1.048 161 K CA 0.897 57.099 56.287 -0.141 0.000 0.930 161 K CB -0.855 31.464 32.500 -0.302 0.000 0.716 161 K HN 0.422 nan 8.250 nan 0.000 0.444 162 F N 1.975 121.868 119.950 -0.095 0.000 2.102 162 F HA -0.087 4.445 4.527 0.008 0.000 0.298 162 F C 2.168 177.945 175.800 -0.039 0.000 1.105 162 F CA 0.867 58.825 58.000 -0.069 0.000 1.239 162 F CB -1.217 37.741 39.000 -0.070 0.000 0.991 162 F HN 0.164 nan 8.300 nan 0.000 0.474 163 D N 0.176 120.665 120.400 0.150 0.000 2.123 163 D HA -0.174 4.471 4.640 0.008 0.000 0.196 163 D C 2.123 178.453 176.300 0.051 0.000 0.992 163 D CA 1.404 55.441 54.000 0.062 0.000 0.833 163 D CB -0.450 40.353 40.800 0.005 0.000 0.954 163 D HN 0.397 nan 8.370 nan 0.000 0.455 164 E N 0.255 120.479 120.200 0.041 0.000 2.150 164 E HA -0.040 4.315 4.350 0.008 0.000 0.193 164 E C 1.987 178.608 176.600 0.035 0.000 0.985 164 E CA 0.867 57.283 56.400 0.027 0.000 0.814 164 E CB 0.014 29.720 29.700 0.010 0.000 0.752 164 E HN 0.200 nan 8.360 nan 0.000 0.466 165 A N 0.522 123.374 122.820 0.052 0.000 2.067 165 A HA 0.167 4.492 4.320 0.008 0.000 0.217 165 A C 1.706 179.320 177.584 0.049 0.000 1.156 165 A CA 0.838 52.904 52.037 0.049 0.000 0.683 165 A CB -0.390 18.647 19.000 0.062 0.000 0.808 165 A HN 0.303 nan 8.150 nan 0.000 0.455 166 G N 0.598 109.435 108.800 0.061 0.000 2.298 166 G HA2 -0.221 3.744 3.960 0.008 0.000 0.287 166 G HA3 -0.221 3.744 3.960 0.008 0.000 0.287 166 G C 0.144 175.077 174.900 0.056 0.000 1.075 166 G CA 0.105 45.241 45.100 0.060 0.000 0.960 166 G HN 1.466 nan 8.290 nan 0.000 0.502 167 I N -2.114 118.487 120.570 0.051 0.000 2.845 167 I HA 0.310 4.485 4.170 0.008 0.000 0.296 167 I C 0.209 176.344 176.117 0.031 0.000 1.216 167 I CA -0.190 61.113 61.300 0.006 0.000 1.438 167 I CB 0.790 38.707 38.000 -0.138 0.000 1.342 167 I HN 0.081 nan 8.210 nan 0.000 0.577 168 D N 5.915 126.317 120.400 0.002 0.000 2.441 168 D HA 0.105 4.750 4.640 0.008 0.000 0.221 168 D C 0.564 176.860 176.300 -0.007 0.000 1.156 168 D CA -0.545 53.415 54.000 -0.066 0.000 0.896 168 D CB 0.340 41.127 40.800 -0.022 0.000 1.028 168 D HN 0.587 nan 8.370 nan 0.000 0.509 169 Y N 2.017 122.393 120.300 0.127 0.000 2.571 169 Y HA 0.119 4.675 4.550 0.010 0.000 0.294 169 Y C 1.288 177.352 175.900 0.273 0.000 1.141 169 Y CA 0.220 58.405 58.100 0.142 0.000 1.308 169 Y CB -0.448 38.141 38.460 0.215 0.000 1.002 169 Y HN 0.279 nan 8.280 nan 0.000 0.551 170 L N 0.354 121.648 121.223 0.118 0.000 2.558 170 L HA 0.085 4.430 4.340 0.008 0.000 0.225 170 L C 0.201 177.258 176.870 0.311 0.000 1.128 170 L CA 0.217 55.228 54.840 0.286 0.000 0.868 170 L CB -0.080 42.070 42.059 0.152 0.000 1.006 170 L HN 0.115 nan 8.230 nan 0.000 0.454 171 D N 1.160 121.725 120.400 0.274 0.000 2.347 171 D HA 0.097 4.742 4.640 0.008 0.000 0.235 171 D C 1.298 177.829 176.300 0.384 0.000 1.149 171 D CA -0.342 53.819 54.000 0.267 0.000 0.850 171 D CB 1.007 41.921 40.800 0.190 0.000 1.061 171 D HN 0.252 nan 8.370 nan 0.000 0.487 172 I N 1.250 122.013 120.570 0.321 0.000 2.850 172 I HA -0.023 4.152 4.170 0.008 0.000 0.266 172 I C 0.728 176.790 176.117 -0.091 0.000 1.257 172 I CA 0.765 62.200 61.300 0.226 0.000 1.465 172 I CB -0.151 37.910 38.000 0.103 0.000 1.091 172 I HN 0.113 nan 8.210 nan 0.000 0.467 173 N N 1.597 120.350 118.700 0.089 0.000 2.351 173 N HA 0.141 4.886 4.740 0.008 0.000 0.254 173 N C 0.064 175.734 175.510 0.267 0.000 1.241 173 N CA -0.702 52.407 53.050 0.098 0.000 0.883 173 N CB 0.362 38.884 38.487 0.060 0.000 1.202 173 N HN 0.432 nan 8.380 nan 0.000 0.512 174 R N -0.057 120.685 120.500 0.404 0.000 2.756 174 R HA 0.413 4.758 4.340 0.008 0.000 0.264 174 R C 0.068 176.524 176.300 0.260 0.000 1.026 174 R CA -0.232 56.036 56.100 0.281 0.000 1.121 174 R CB 0.362 30.790 30.300 0.214 0.000 0.999 174 R HN 0.017 nan 8.270 nan 0.000 0.449 175 A N 2.455 125.364 122.820 0.147 0.000 2.445 175 A HA 0.128 4.453 4.320 0.008 0.000 0.242 175 A C 0.309 177.936 177.584 0.071 0.000 1.075 175 A CA -0.115 51.991 52.037 0.114 0.000 0.777 175 A CB 0.526 19.573 19.000 0.078 0.000 1.013 175 A HN 0.800 nan 8.150 nan 0.000 0.493 176 S N -0.321 115.418 115.700 0.065 0.000 2.573 176 S HA 0.227 4.702 4.470 0.008 0.000 0.277 176 S C 1.551 176.158 174.600 0.013 0.000 1.346 176 S CA 0.334 58.543 58.200 0.014 0.000 1.034 176 S CB 0.277 63.498 63.200 0.034 0.000 0.879 176 S HN 1.177 nan 8.310 nan 0.000 0.528 177 T N 0.434 114.979 114.554 -0.014 0.000 3.086 177 T HA 0.316 4.671 4.350 0.008 0.000 0.250 177 T C 0.342 174.957 174.700 -0.141 0.000 1.074 177 T CA 0.285 62.362 62.100 -0.037 0.000 0.988 177 T CB -0.559 68.322 68.868 0.022 0.000 0.988 177 T HN 0.687 nan 8.240 nan 0.000 0.530 178 V N -2.827 116.988 119.914 -0.164 0.000 3.078 178 V HA 0.903 5.028 4.120 0.008 0.000 0.311 178 V C -1.904 174.200 176.094 0.017 0.000 1.138 178 V CA -1.755 60.409 62.300 -0.227 0.000 1.007 178 V CB 2.186 33.600 31.823 -0.683 0.000 1.045 178 V HN 0.441 nan 8.190 nan 0.000 0.432 179 W N 2.095 123.341 121.300 -0.090 0.000 3.097 179 W HA 0.749 5.414 4.660 0.009 0.000 0.335 179 W C -1.144 175.393 176.519 0.029 0.000 1.114 179 W CA -0.138 57.195 57.345 -0.019 0.000 1.231 179 W CB 1.999 31.452 29.460 -0.012 0.000 1.388 179 W HN 0.823 nan 8.180 nan 0.000 0.485 180 Q N 3.830 122.951 119.800 -1.132 0.000 2.375 180 Q HA 0.717 5.062 4.340 0.008 0.000 0.271 180 Q C 0.082 175.091 176.000 -1.652 0.000 1.074 180 Q CA -0.962 54.197 55.803 -1.074 0.000 0.808 180 Q CB 2.399 30.887 28.738 -0.416 0.000 1.327 180 Q HN 0.607 nan 8.270 nan 0.000 0.441 181 A N 0.000 122.091 122.820 -1.214 0.000 2.254 181 A HA 0.000 4.325 4.320 0.008 0.000 0.244 181 A CA 0.000 51.676 52.037 -0.602 0.000 0.836 181 A CB 0.000 19.005 19.000 0.008 0.000 0.831 181 A HN 0.000 nan 8.150 nan 0.000 0.486