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 1xlr_1_A DATA FIRST_RESID 1 DATA SEQUENCE SHPALTQLRA LRYSKEIPAL DPQLLDWLLL EDSMTKRFEQ QGKTVSVTMI DATA SEQUENCE REGFVEQNEI PEELPLLPKE SRYWLREILL SADGEPWLAA RTVVPVSTLS DATA SEQUENCE GPELALQKLG KTPLGRYLFT SSTLTRDFIE IGRDAGLWGR RSRLRLSGKP DATA SEQUENCE LLLTELFLPA SPLY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.680 174.600 0.134 0.000 1.055 1 S CA 0.000 58.233 58.200 0.055 0.000 1.107 1 S CB 0.000 63.219 63.200 0.031 0.000 0.593 2 H N -0.425 118.639 119.070 -0.011 0.000 3.093 2 H HA 0.366 4.915 4.556 -0.010 0.000 0.312 2 H C -2.618 172.706 175.328 -0.006 0.000 1.213 2 H CA -0.728 55.316 56.048 -0.007 0.000 1.366 2 H CB 1.876 31.635 29.762 -0.004 0.000 1.998 2 H HN 0.305 nan 8.280 nan 0.000 0.522 3 P HA -0.157 nan 4.420 nan 0.000 0.216 3 P C 0.945 178.339 177.300 0.157 0.000 1.150 3 P CA 2.174 65.275 63.100 0.002 0.000 0.843 3 P CB 0.086 31.719 31.700 -0.111 0.000 0.787 4 A N -0.803 122.274 122.820 0.428 0.000 1.969 4 A HA -0.116 4.198 4.320 -0.010 0.000 0.218 4 A C 2.064 179.709 177.584 0.103 0.000 1.169 4 A CA 1.134 53.291 52.037 0.201 0.000 0.635 4 A CB -1.338 17.734 19.000 0.119 0.000 0.810 4 A HN 0.067 nan 8.150 nan 0.000 0.445 5 L N -0.262 121.025 121.223 0.107 0.000 2.156 5 L HA -0.089 4.245 4.340 -0.010 0.000 0.208 5 L C 2.559 179.458 176.870 0.049 0.000 1.095 5 L CA 2.095 56.968 54.840 0.054 0.000 0.770 5 L CB -1.863 40.221 42.059 0.043 0.000 0.914 5 L HN 0.351 nan 8.230 nan 0.000 0.439 6 T N -0.894 113.694 114.554 0.056 0.000 2.708 6 T HA -0.217 4.127 4.350 -0.010 0.000 0.266 6 T C 1.910 176.626 174.700 0.026 0.000 1.037 6 T CA 1.132 63.251 62.100 0.033 0.000 1.146 6 T CB -0.026 68.855 68.868 0.022 0.000 0.865 6 T HN 0.312 nan 8.240 nan 0.000 0.435 7 Q N 0.208 120.026 119.800 0.030 0.000 2.096 7 Q HA -0.078 4.256 4.340 -0.010 0.000 0.204 7 Q C 2.417 178.429 176.000 0.020 0.000 0.982 7 Q CA 1.185 56.998 55.803 0.016 0.000 0.850 7 Q CB -0.398 28.352 28.738 0.019 0.000 0.901 7 Q HN 0.479 nan 8.270 nan 0.000 0.422 8 L N 0.662 121.906 121.223 0.035 0.000 2.042 8 L HA -0.226 4.108 4.340 -0.010 0.000 0.210 8 L C 2.138 179.044 176.870 0.060 0.000 1.076 8 L CA 1.499 56.368 54.840 0.048 0.000 0.749 8 L CB -0.080 42.007 42.059 0.047 0.000 0.893 8 L HN 0.107 nan 8.230 nan 0.000 0.432 9 R N -0.352 120.178 120.500 0.050 0.000 2.316 9 R HA 0.011 4.345 4.340 -0.010 0.000 0.202 9 R C 1.763 178.091 176.300 0.047 0.000 1.029 9 R CA 0.667 56.801 56.100 0.058 0.000 1.018 9 R CB -0.216 30.107 30.300 0.039 0.000 0.888 9 R HN 0.469 nan 8.270 nan 0.000 0.471 10 A N 0.738 123.568 122.820 0.018 0.000 2.308 10 A HA 0.179 4.493 4.320 -0.010 0.000 0.217 10 A C 0.753 178.305 177.584 -0.054 0.000 1.216 10 A CA -0.268 51.764 52.037 -0.009 0.000 0.864 10 A CB 0.148 19.137 19.000 -0.019 0.000 0.902 10 A HN 0.088 nan 8.150 nan 0.000 0.499 11 L N 0.898 122.070 121.223 -0.086 0.000 2.514 11 L HA 0.140 4.474 4.340 -0.010 0.000 0.280 11 L C 0.134 176.765 176.870 -0.398 0.000 1.223 11 L CA 0.245 54.925 54.840 -0.266 0.000 0.864 11 L CB 0.348 42.180 42.059 -0.379 0.000 1.118 11 L HN 0.341 nan 8.230 nan 0.000 0.494 12 R N 2.613 122.862 120.500 -0.419 0.000 2.437 12 R HA 0.506 4.839 4.340 -0.010 0.000 0.310 12 R C -1.392 174.676 176.300 -0.387 0.000 0.955 12 R CA -0.595 55.340 56.100 -0.274 0.000 0.851 12 R CB 1.024 31.260 30.300 -0.107 0.000 1.161 12 R HN 0.268 nan 8.270 nan 0.000 0.446 13 Y N 0.283 120.621 120.300 0.064 0.000 2.403 13 Y HA 0.428 4.972 4.550 -0.010 0.000 0.323 13 Y C 0.676 176.609 175.900 0.055 0.000 1.226 13 Y CA -0.643 57.497 58.100 0.067 0.000 1.235 13 Y CB 1.706 40.205 38.460 0.066 0.000 1.248 13 Y HN 0.563 nan 8.280 nan 0.000 0.489 14 S N 0.486 116.309 115.700 0.206 0.000 2.549 14 S HA 0.335 4.799 4.470 -0.010 0.000 0.297 14 S C 0.633 175.296 174.600 0.104 0.000 1.115 14 S CA -1.193 57.083 58.200 0.127 0.000 1.059 14 S CB 2.069 65.327 63.200 0.097 0.000 1.046 14 S HN 0.805 nan 8.310 nan 0.000 0.506 15 K N 0.716 121.163 120.400 0.078 0.000 2.148 15 K HA 0.009 4.323 4.320 -0.010 0.000 0.204 15 K C 0.460 177.072 176.600 0.020 0.000 1.050 15 K CA 1.048 57.367 56.287 0.052 0.000 0.942 15 K CB 0.099 32.635 32.500 0.060 0.000 0.724 15 K HN 0.786 nan 8.250 nan 0.000 0.446 16 E N 0.790 121.007 120.200 0.029 0.000 2.191 16 E HA 0.209 4.553 4.350 -0.010 0.000 0.278 16 E C -0.946 175.662 176.600 0.014 0.000 0.972 16 E CA -0.530 55.879 56.400 0.015 0.000 0.804 16 E CB 1.104 30.817 29.700 0.021 0.000 1.110 16 E HN 0.128 nan 8.360 nan 0.000 0.394 17 I N 6.666 127.232 120.570 -0.006 0.000 2.452 17 I HA 0.116 4.280 4.170 -0.010 0.000 0.287 17 I C -1.579 174.533 176.117 -0.007 0.000 1.079 17 I CA -1.546 59.747 61.300 -0.012 0.000 1.387 17 I CB 0.402 38.379 38.000 -0.038 0.000 1.404 17 I HN 0.414 nan 8.210 nan 0.000 0.522 18 P HA 0.068 nan 4.420 nan 0.000 0.269 18 P C -0.644 176.640 177.300 -0.027 0.000 1.215 18 P CA -0.509 62.597 63.100 0.009 0.000 0.780 18 P CB 0.894 32.627 31.700 0.056 0.000 0.898 19 A N 3.831 126.643 122.820 -0.013 0.000 3.037 19 A HA 0.307 4.621 4.320 -0.010 0.000 0.272 19 A C 0.698 178.262 177.584 -0.035 0.000 1.723 19 A CA -0.420 51.602 52.037 -0.025 0.000 1.413 19 A CB -1.286 17.707 19.000 -0.011 0.000 1.112 19 A HN 0.472 nan 8.150 nan 0.000 0.606 20 L N 1.102 122.279 121.223 -0.077 0.000 2.469 20 L HA 0.261 4.595 4.340 -0.010 0.000 0.253 20 L C 0.787 177.602 176.870 -0.093 0.000 1.143 20 L CA -0.997 53.778 54.840 -0.107 0.000 0.804 20 L CB 0.534 42.447 42.059 -0.243 0.000 1.214 20 L HN 0.697 nan 8.230 nan 0.000 0.476 21 D N 1.116 121.463 120.400 -0.089 0.000 2.399 21 D HA -0.000 4.634 4.640 -0.010 0.000 0.241 21 D C -2.002 174.249 176.300 -0.082 0.000 1.133 21 D CA -1.326 52.635 54.000 -0.066 0.000 0.890 21 D CB 1.221 41.993 40.800 -0.047 0.000 1.201 21 D HN 0.282 nan 8.370 nan 0.000 0.432 22 P HA -0.181 nan 4.420 nan 0.000 0.225 22 P C 1.090 178.353 177.300 -0.061 0.000 1.148 22 P CA 1.239 64.300 63.100 -0.064 0.000 0.779 22 P CB 0.266 31.936 31.700 -0.050 0.000 0.780 23 Q N -0.735 119.039 119.800 -0.043 0.000 2.083 23 Q HA -0.089 4.245 4.340 -0.010 0.000 0.198 23 Q C 2.211 178.235 176.000 0.041 0.000 0.969 23 Q CA 0.798 56.601 55.803 -0.001 0.000 0.838 23 Q CB -0.636 28.116 28.738 0.024 0.000 0.900 23 Q HN 0.168 nan 8.270 nan 0.000 0.436 24 L N 0.727 121.914 121.223 -0.061 0.000 2.093 24 L HA -0.106 4.228 4.340 -0.010 0.000 0.208 24 L C 1.889 178.650 176.870 -0.183 0.000 1.085 24 L CA 1.488 56.224 54.840 -0.174 0.000 0.755 24 L CB -0.323 41.519 42.059 -0.361 0.000 0.904 24 L HN 0.192 nan 8.230 nan 0.000 0.435 25 L N -1.024 120.101 121.223 -0.164 0.000 2.141 25 L HA -0.183 4.151 4.340 -0.010 0.000 0.209 25 L C 2.185 178.993 176.870 -0.103 0.000 1.094 25 L CA 0.908 55.660 54.840 -0.147 0.000 0.763 25 L CB -0.781 41.204 42.059 -0.122 0.000 0.908 25 L HN 0.245 nan 8.230 nan 0.000 0.437 26 D N -0.348 119.994 120.400 -0.098 0.000 2.116 26 D HA -0.216 4.418 4.640 -0.010 0.000 0.193 26 D C 1.921 178.122 176.300 -0.166 0.000 0.998 26 D CA 1.454 55.363 54.000 -0.150 0.000 0.836 26 D CB -0.168 40.503 40.800 -0.215 0.000 0.951 26 D HN 0.324 nan 8.370 nan 0.000 0.449 27 W N 0.867 122.065 121.300 -0.170 0.000 2.378 27 W HA -0.018 4.635 4.660 -0.011 0.000 0.313 27 W C 2.517 178.914 176.519 -0.202 0.000 1.197 27 W CA 0.386 57.617 57.345 -0.191 0.000 1.304 27 W CB -0.630 28.647 29.460 -0.304 0.000 1.148 27 W HN -0.050 nan 8.180 nan 0.000 0.494 28 L N -0.217 120.987 121.223 -0.032 0.000 2.141 28 L HA -0.148 4.186 4.340 -0.010 0.000 0.209 28 L C 1.859 178.736 176.870 0.011 0.000 1.094 28 L CA 0.906 55.712 54.840 -0.057 0.000 0.763 28 L CB -0.710 41.243 42.059 -0.176 0.000 0.908 28 L HN 0.035 nan 8.230 nan 0.000 0.437 29 L N -0.340 120.869 121.223 -0.022 0.000 2.592 29 L HA 0.095 4.429 4.340 -0.010 0.000 0.227 29 L C 0.621 177.488 176.870 -0.005 0.000 1.127 29 L CA -0.578 54.253 54.840 -0.016 0.000 0.884 29 L CB -0.003 42.031 42.059 -0.042 0.000 1.065 29 L HN 0.138 nan 8.230 nan 0.000 0.457 30 L N 1.580 122.802 121.223 -0.001 0.000 2.653 30 L HA -0.133 4.201 4.340 -0.010 0.000 0.288 30 L C 0.847 177.727 176.870 0.018 0.000 1.243 30 L CA 0.815 55.648 54.840 -0.012 0.000 0.906 30 L CB 0.079 42.135 42.059 -0.005 0.000 1.154 30 L HN 0.186 nan 8.230 nan 0.000 0.498 31 E N 3.926 124.129 120.200 0.005 0.000 2.452 31 E HA 0.154 4.498 4.350 -0.010 0.000 0.293 31 E C -0.727 175.894 176.600 0.036 0.000 1.535 31 E CA -0.027 56.388 56.400 0.024 0.000 1.816 31 E CB -0.110 29.600 29.700 0.016 0.000 1.494 31 E HN 0.528 nan 8.360 nan 0.000 0.464 32 D N -0.371 120.056 120.400 0.046 0.000 2.764 32 D HA 0.028 4.662 4.640 -0.010 0.000 0.293 32 D C -0.469 175.866 176.300 0.058 0.000 1.287 32 D CA -0.413 53.618 54.000 0.051 0.000 0.768 32 D CB 0.985 41.806 40.800 0.035 0.000 1.288 32 D HN 0.103 nan 8.370 nan 0.000 0.426 33 S N -0.023 115.708 115.700 0.051 0.000 2.626 33 S HA 0.188 4.652 4.470 -0.010 0.000 0.257 33 S C 1.303 175.900 174.600 -0.004 0.000 1.288 33 S CA -0.414 57.808 58.200 0.038 0.000 0.980 33 S CB 0.481 63.700 63.200 0.032 0.000 0.975 33 S HN 0.473 nan 8.310 nan 0.000 0.577 34 M N 0.642 120.186 119.600 -0.094 0.000 2.561 34 M HA 0.044 4.518 4.480 -0.010 0.000 0.238 34 M C 1.830 177.916 176.300 -0.357 0.000 1.131 34 M CA 0.403 55.498 55.300 -0.343 0.000 1.046 34 M CB -1.922 30.219 32.600 -0.765 0.000 1.532 34 M HN 0.807 nan 8.290 nan 0.000 0.497 35 T N 1.212 115.713 114.554 -0.088 0.000 2.570 35 T HA -0.179 4.165 4.350 -0.010 0.000 0.266 35 T C 1.949 176.684 174.700 0.059 0.000 1.071 35 T CA 1.441 63.565 62.100 0.040 0.000 1.172 35 T CB -0.019 68.940 68.868 0.152 0.000 0.864 35 T HN 0.265 nan 8.240 nan 0.000 0.421 36 K N 0.545 120.969 120.400 0.041 0.000 2.155 36 K HA 0.103 4.417 4.320 -0.010 0.000 0.203 36 K C 2.454 179.096 176.600 0.071 0.000 1.052 36 K CA 0.458 56.759 56.287 0.025 0.000 0.948 36 K CB -0.208 32.290 32.500 -0.004 0.000 0.728 36 K HN 0.094 nan 8.250 nan 0.000 0.448 37 R N 0.220 120.757 120.500 0.062 0.000 2.092 37 R HA -0.034 4.300 4.340 -0.010 0.000 0.231 37 R C 2.074 178.635 176.300 0.435 0.000 1.119 37 R CA 0.991 57.162 56.100 0.119 0.000 0.970 37 R CB -0.280 30.036 30.300 0.026 0.000 0.864 37 R HN 0.125 nan 8.270 nan 0.000 0.440 38 F N 1.109 121.267 119.950 0.346 0.000 2.234 38 F HA 0.006 4.527 4.527 -0.010 0.000 0.296 38 F C 2.192 178.115 175.800 0.206 0.000 1.089 38 F CA 0.561 58.802 58.000 0.402 0.000 1.343 38 F CB -0.704 38.497 39.000 0.335 0.000 1.040 38 F HN 0.074 nan 8.300 nan 0.000 0.498 39 E N -0.116 120.263 120.200 0.298 0.000 2.110 39 E HA -0.283 4.061 4.350 -0.010 0.000 0.193 39 E C 2.091 178.774 176.600 0.139 0.000 0.988 39 E CA 1.093 57.578 56.400 0.141 0.000 0.804 39 E CB -0.333 29.402 29.700 0.058 0.000 0.745 39 E HN 0.459 nan 8.360 nan 0.000 0.458 40 Q N 0.606 120.505 119.800 0.165 0.000 2.248 40 Q HA -0.217 4.117 4.340 -0.010 0.000 0.208 40 Q C 1.743 177.843 176.000 0.167 0.000 0.984 40 Q CA 1.069 56.952 55.803 0.133 0.000 0.875 40 Q CB 0.182 28.987 28.738 0.112 0.000 0.910 40 Q HN 0.186 nan 8.270 nan 0.000 0.433 41 Q N -0.903 119.053 119.800 0.259 0.000 2.515 41 Q HA 0.029 4.363 4.340 -0.010 0.000 0.212 41 Q C 0.721 176.828 176.000 0.177 0.000 0.970 41 Q CA 0.984 56.949 55.803 0.270 0.000 0.941 41 Q CB 0.521 29.523 28.738 0.440 0.000 0.998 41 Q HN 0.564 nan 8.270 nan 0.000 0.518 42 G N 1.093 109.965 108.800 0.120 0.000 2.270 42 G HA2 -0.167 3.787 3.960 -0.010 0.000 0.224 42 G HA3 -0.167 3.787 3.960 -0.010 0.000 0.224 42 G C -0.253 174.667 174.900 0.033 0.000 1.079 42 G CA -0.194 44.947 45.100 0.069 0.000 0.807 42 G HN 0.058 nan 8.290 nan 0.000 0.492 43 K N -0.419 119.988 120.400 0.011 0.000 2.443 43 K HA 0.714 5.028 4.320 -0.010 0.000 0.251 43 K C -0.536 176.022 176.600 -0.069 0.000 0.972 43 K CA -0.676 55.565 56.287 -0.077 0.000 0.833 43 K CB 1.754 34.115 32.500 -0.231 0.000 1.317 43 K HN 0.064 nan 8.250 nan 0.000 0.441 44 T N 1.031 115.524 114.554 -0.101 0.000 2.795 44 T HA 0.374 4.718 4.350 -0.010 0.000 0.282 44 T C -0.440 174.197 174.700 -0.105 0.000 0.980 44 T CA -0.452 61.601 62.100 -0.077 0.000 1.012 44 T CB 1.076 69.903 68.868 -0.070 0.000 0.936 44 T HN 0.128 nan 8.240 nan 0.000 0.457 45 V N 4.015 123.895 119.914 -0.058 0.000 2.483 45 V HA 0.748 4.862 4.120 -0.010 0.000 0.295 45 V C -0.022 176.059 176.094 -0.022 0.000 1.035 45 V CA -0.530 61.746 62.300 -0.039 0.000 0.896 45 V CB 1.903 33.758 31.823 0.053 0.000 0.986 45 V HN 1.071 nan 8.190 nan 0.000 0.447 46 S N 3.537 119.221 115.700 -0.025 0.000 2.569 46 S HA 0.790 5.253 4.470 -0.010 0.000 0.280 46 S C -1.160 173.443 174.600 0.005 0.000 1.111 46 S CA -0.774 57.421 58.200 -0.008 0.000 0.887 46 S CB 1.871 65.058 63.200 -0.022 0.000 1.095 46 S HN 0.366 nan 8.310 nan 0.000 0.476 47 V N 2.060 121.983 119.914 0.016 0.000 2.427 47 V HA 0.557 4.670 4.120 -0.010 0.000 0.286 47 V C -0.010 176.088 176.094 0.007 0.000 1.034 47 V CA -0.350 61.961 62.300 0.019 0.000 0.893 47 V CB 1.697 33.539 31.823 0.032 0.000 0.982 47 V HN 1.045 nan 8.190 nan 0.000 0.452 48 T N 6.022 120.573 114.554 -0.005 0.000 2.758 48 T HA 0.422 4.766 4.350 -0.010 0.000 0.285 48 T C -0.170 174.521 174.700 -0.015 0.000 0.981 48 T CA -0.312 61.782 62.100 -0.010 0.000 0.965 48 T CB 1.026 69.882 68.868 -0.020 0.000 0.927 48 T HN 0.568 nan 8.240 nan 0.000 0.448 49 M N 4.969 124.567 119.600 -0.003 0.000 2.188 49 M HA 0.293 4.767 4.480 -0.010 0.000 0.354 49 M C 0.232 176.523 176.300 -0.015 0.000 1.342 49 M CA -0.445 54.851 55.300 -0.006 0.000 1.117 49 M CB -0.032 32.572 32.600 0.007 0.000 1.670 49 M HN 0.470 nan 8.290 nan 0.000 0.466 50 I N 2.802 123.353 120.570 -0.031 0.000 2.729 50 I HA 0.241 4.405 4.170 -0.010 0.000 0.256 50 I C 0.629 176.727 176.117 -0.031 0.000 1.115 50 I CA 0.804 62.091 61.300 -0.022 0.000 1.446 50 I CB -0.501 37.478 38.000 -0.034 0.000 1.176 50 I HN 0.691 nan 8.210 nan 0.000 0.446 51 R N 0.559 121.020 120.500 -0.065 0.000 2.561 51 R HA 0.399 4.733 4.340 -0.010 0.000 0.266 51 R C -1.358 174.833 176.300 -0.181 0.000 1.091 51 R CA -0.324 55.715 56.100 -0.102 0.000 0.927 51 R CB 2.277 32.518 30.300 -0.099 0.000 1.240 51 R HN 0.037 nan 8.270 nan 0.000 0.449 52 E N 1.796 121.852 120.200 -0.241 0.000 2.321 52 E HA 0.636 4.980 4.350 -0.010 0.000 0.278 52 E C -1.288 174.930 176.600 -0.636 0.000 0.902 52 E CA -0.556 55.569 56.400 -0.458 0.000 0.758 52 E CB 2.274 31.838 29.700 -0.226 0.000 1.213 52 E HN 0.889 nan 8.360 nan 0.000 0.426 53 G N 1.760 109.787 108.800 -1.288 0.000 2.356 53 G HA2 0.127 4.081 3.960 -0.010 0.000 0.300 53 G HA3 0.127 4.081 3.960 -0.010 0.000 0.300 53 G C -1.628 172.769 174.900 -0.837 0.000 1.331 53 G CA -1.086 43.419 45.100 -0.992 0.000 0.905 53 G HN 0.320 nan 8.290 nan 0.000 0.587 54 F N 0.296 120.214 119.950 -0.053 0.000 2.399 54 F HA 0.592 5.116 4.527 -0.005 0.000 0.342 54 F C 1.126 176.945 175.800 0.032 0.000 1.106 54 F CA 0.016 58.080 58.000 0.107 0.000 1.196 54 F CB 1.777 40.900 39.000 0.205 0.000 1.163 54 F HN 0.480 nan 8.300 nan 0.000 0.547 55 V N -0.717 119.361 119.914 0.273 0.000 3.130 55 V HA 0.592 4.705 4.120 -0.010 0.000 0.310 55 V C -0.759 175.486 176.094 0.251 0.000 1.158 55 V CA -1.167 61.241 62.300 0.180 0.000 1.029 55 V CB 1.812 33.681 31.823 0.077 0.000 1.057 55 V HN 0.730 nan 8.190 nan 0.000 0.436 56 E N 0.425 120.732 120.200 0.178 0.000 2.254 56 E HA 0.330 4.674 4.350 -0.010 0.000 0.261 56 E C 0.512 177.215 176.600 0.172 0.000 1.051 56 E CA -0.627 55.891 56.400 0.196 0.000 0.902 56 E CB 1.470 31.239 29.700 0.116 0.000 1.168 56 E HN 0.741 nan 8.360 nan 0.000 0.423 57 Q N 0.629 120.544 119.800 0.192 0.000 2.173 57 Q HA -0.245 4.089 4.340 -0.010 0.000 0.208 57 Q C 1.479 177.473 176.000 -0.011 0.000 0.989 57 Q CA 1.502 57.347 55.803 0.070 0.000 0.872 57 Q CB -0.230 28.573 28.738 0.108 0.000 0.909 57 Q HN 0.489 nan 8.270 nan 0.000 0.420 58 N N 0.395 119.106 118.700 0.019 0.000 2.364 58 N HA -0.145 4.589 4.740 -0.010 0.000 0.183 58 N C 1.032 176.534 175.510 -0.013 0.000 1.022 58 N CA 0.655 53.707 53.050 0.002 0.000 0.883 58 N CB 0.044 38.539 38.487 0.014 0.000 0.965 58 N HN 0.377 nan 8.380 nan 0.000 0.438 59 E N 0.732 120.923 120.200 -0.016 0.000 2.489 59 E HA 0.006 4.350 4.350 -0.010 0.000 0.193 59 E C 0.813 177.375 176.600 -0.063 0.000 1.057 59 E CA 0.369 56.752 56.400 -0.028 0.000 0.866 59 E CB 0.217 29.909 29.700 -0.014 0.000 0.916 59 E HN 0.542 nan 8.360 nan 0.000 0.500 60 I N -2.819 117.687 120.570 -0.107 0.000 2.979 60 I HA 0.256 4.420 4.170 -0.010 0.000 0.337 60 I C -2.075 173.963 176.117 -0.132 0.000 1.453 60 I CA -1.698 59.510 61.300 -0.153 0.000 0.891 60 I CB 0.866 38.685 38.000 -0.302 0.000 1.887 60 I HN -0.259 nan 8.210 nan 0.000 0.546 61 P HA -0.175 nan 4.420 nan 0.000 0.216 61 P C 0.966 178.243 177.300 -0.037 0.000 1.150 61 P CA 1.665 64.736 63.100 -0.048 0.000 0.843 61 P CB 0.418 32.105 31.700 -0.021 0.000 0.787 62 E N 0.116 120.301 120.200 -0.025 0.000 2.152 62 E HA -0.133 4.211 4.350 -0.010 0.000 0.192 62 E C 1.967 178.549 176.600 -0.030 0.000 0.983 62 E CA 1.098 57.498 56.400 0.001 0.000 0.818 62 E CB -0.532 29.192 29.700 0.041 0.000 0.758 62 E HN 0.372 nan 8.360 nan 0.000 0.467 63 E N -0.038 120.120 120.200 -0.070 0.000 2.190 63 E HA 0.001 4.345 4.350 -0.010 0.000 0.191 63 E C 1.654 178.179 176.600 -0.124 0.000 0.978 63 E CA -0.026 56.316 56.400 -0.097 0.000 0.839 63 E CB -0.109 29.524 29.700 -0.112 0.000 0.787 63 E HN 0.036 nan 8.360 nan 0.000 0.473 64 L N 1.535 122.667 121.223 -0.152 0.000 2.034 64 L HA -0.201 4.133 4.340 -0.010 0.000 0.217 64 L C -0.971 175.857 176.870 -0.071 0.000 1.077 64 L CA 2.198 56.958 54.840 -0.133 0.000 0.769 64 L CB -1.120 40.871 42.059 -0.115 0.000 0.890 64 L HN 0.117 nan 8.230 nan 0.000 0.435 65 P HA -0.144 nan 4.420 nan 0.000 0.221 65 P C 1.492 178.737 177.300 -0.092 0.000 1.145 65 P CA 1.408 64.473 63.100 -0.058 0.000 0.795 65 P CB -0.039 31.634 31.700 -0.046 0.000 0.775 66 L N -2.994 118.154 121.223 -0.124 0.000 2.607 66 L HA 0.200 4.534 4.340 -0.010 0.000 0.228 66 L C 0.773 177.560 176.870 -0.137 0.000 1.123 66 L CA 0.051 54.773 54.840 -0.196 0.000 0.890 66 L CB -0.168 41.717 42.059 -0.289 0.000 1.103 66 L HN -0.082 nan 8.230 nan 0.000 0.468 67 L N -0.991 120.196 121.223 -0.060 0.000 2.303 67 L HA 0.557 4.891 4.340 -0.010 0.000 0.256 67 L C -2.348 174.556 176.870 0.056 0.000 1.034 67 L CA -2.112 52.734 54.840 0.011 0.000 0.832 67 L CB 1.705 43.816 42.059 0.087 0.000 1.403 67 L HN -0.269 nan 8.230 nan 0.000 0.419 68 P HA 0.056 nan 4.420 nan 0.000 0.269 68 P C -1.442 175.938 177.300 0.133 0.000 1.209 68 P CA -0.291 62.848 63.100 0.065 0.000 0.776 68 P CB 0.323 32.043 31.700 0.033 0.000 0.876 69 K N 2.942 123.399 120.400 0.096 0.000 2.276 69 K HA 0.358 4.672 4.320 -0.010 0.000 0.285 69 K C 0.468 177.114 176.600 0.076 0.000 1.062 69 K CA -0.024 56.345 56.287 0.137 0.000 0.918 69 K CB 1.138 33.687 32.500 0.081 0.000 1.055 69 K HN 0.514 nan 8.250 nan 0.000 0.477 70 E N 0.424 120.664 120.200 0.067 0.000 2.445 70 E HA 0.260 4.604 4.350 -0.010 0.000 0.273 70 E C 0.113 176.657 176.600 -0.094 0.000 0.961 70 E CA -0.729 55.605 56.400 -0.111 0.000 0.807 70 E CB 1.527 31.041 29.700 -0.309 0.000 1.362 70 E HN 0.261 nan 8.360 nan 0.000 0.453 71 S N -0.151 115.480 115.700 -0.116 0.000 2.461 71 S HA 0.022 4.486 4.470 -0.010 0.000 0.228 71 S C 0.461 175.036 174.600 -0.041 0.000 1.005 71 S CA 0.915 59.084 58.200 -0.051 0.000 0.942 71 S CB 0.132 63.297 63.200 -0.058 0.000 0.776 71 S HN 0.252 nan 8.310 nan 0.000 0.514 72 R N -0.892 119.493 120.500 -0.192 0.000 2.710 72 R HA 0.512 4.846 4.340 -0.010 0.000 0.270 72 R C -2.221 173.899 176.300 -0.300 0.000 1.021 72 R CA -0.571 55.490 56.100 -0.064 0.000 0.889 72 R CB 1.244 31.518 30.300 -0.044 0.000 1.243 72 R HN 0.094 nan 8.270 nan 0.000 0.464 73 Y N 0.350 120.796 120.300 0.243 0.000 2.562 73 Y HA 0.366 4.912 4.550 -0.007 0.000 0.345 73 Y C -0.961 175.161 175.900 0.371 0.000 1.045 73 Y CA -0.794 57.462 58.100 0.260 0.000 1.028 73 Y CB 1.642 40.183 38.460 0.135 0.000 1.297 73 Y HN 0.467 nan 8.280 nan 0.000 0.463 74 W N 5.207 126.646 121.300 0.232 0.000 2.361 74 W HA 0.591 5.246 4.660 -0.009 0.000 0.309 74 W C -1.903 174.629 176.519 0.021 0.000 1.122 74 W CA -0.852 56.481 57.345 -0.020 0.000 1.208 74 W CB 1.384 30.768 29.460 -0.127 0.000 1.246 74 W HN 0.526 nan 8.180 nan 0.000 0.490 75 L N 7.545 128.377 121.223 -0.651 0.000 2.322 75 L HA 0.523 4.857 4.340 -0.010 0.000 0.281 75 L C -0.652 175.816 176.870 -0.670 0.000 1.014 75 L CA -0.649 53.913 54.840 -0.463 0.000 0.815 75 L CB 1.521 43.399 42.059 -0.301 0.000 1.247 75 L HN 0.552 nan 8.230 nan 0.000 0.421 76 R N 4.357 124.668 120.500 -0.315 0.000 2.502 76 R HA 0.482 4.816 4.340 -0.010 0.000 0.298 76 R C -1.428 174.816 176.300 -0.094 0.000 1.018 76 R CA -0.372 55.607 56.100 -0.201 0.000 0.899 76 R CB 1.215 31.514 30.300 -0.001 0.000 1.181 76 R HN 0.779 nan 8.270 nan 0.000 0.444 77 E N 5.719 125.861 120.200 -0.095 0.000 2.199 77 E HA 0.370 4.714 4.350 -0.010 0.000 0.265 77 E C -0.582 175.989 176.600 -0.050 0.000 0.882 77 E CA -0.768 55.596 56.400 -0.061 0.000 0.759 77 E CB 2.072 31.734 29.700 -0.063 0.000 1.148 77 E HN 0.585 nan 8.360 nan 0.000 0.412 78 I N -0.682 119.865 120.570 -0.040 0.000 3.174 78 I HA 0.579 4.743 4.170 -0.010 0.000 0.313 78 I C -1.480 174.597 176.117 -0.068 0.000 1.155 78 I CA -1.115 60.160 61.300 -0.041 0.000 0.977 78 I CB 1.746 39.742 38.000 -0.007 0.000 1.248 78 I HN 0.366 nan 8.210 nan 0.000 0.453 79 L N 3.001 124.178 121.223 -0.077 0.000 2.362 79 L HA 0.588 4.922 4.340 -0.010 0.000 0.275 79 L C -1.553 175.307 176.870 -0.017 0.000 0.998 79 L CA -0.968 53.817 54.840 -0.092 0.000 0.820 79 L CB 2.003 43.951 42.059 -0.186 0.000 1.270 79 L HN 0.630 nan 8.230 nan 0.000 0.415 80 L N 3.303 124.548 121.223 0.036 0.000 2.287 80 L HA 0.462 4.796 4.340 -0.010 0.000 0.287 80 L C -0.364 176.539 176.870 0.055 0.000 1.022 80 L CA 0.310 55.197 54.840 0.080 0.000 0.814 80 L CB 1.797 43.964 42.059 0.180 0.000 1.217 80 L HN 0.486 nan 8.230 nan 0.000 0.420 81 S N 3.089 118.777 115.700 -0.021 0.000 2.549 81 S HA 0.875 5.339 4.470 -0.010 0.000 0.297 81 S C -0.557 173.863 174.600 -0.299 0.000 1.115 81 S CA -0.502 57.621 58.200 -0.128 0.000 1.059 81 S CB 1.710 64.854 63.200 -0.092 0.000 1.046 81 S HN 0.799 nan 8.310 nan 0.000 0.506 82 A N 2.000 124.427 122.820 -0.656 0.000 2.273 82 A HA 0.610 4.923 4.320 -0.010 0.000 0.315 82 A C -0.493 176.767 177.584 -0.539 0.000 1.256 82 A CA -0.638 50.875 52.037 -0.873 0.000 0.851 82 A CB -0.025 17.692 19.000 -2.139 0.000 1.172 82 A HN 0.806 nan 8.150 nan 0.000 0.508 83 D N 1.989 122.204 120.400 -0.310 0.000 2.692 83 D HA -0.198 4.436 4.640 -0.010 0.000 0.233 83 D C 1.273 177.492 176.300 -0.135 0.000 1.172 83 D CA 2.750 56.644 54.000 -0.176 0.000 0.636 83 D CB -1.220 39.497 40.800 -0.138 0.000 1.028 83 D HN 1.851 nan 8.370 nan 0.000 0.419 84 G N -0.283 108.440 108.800 -0.128 0.000 2.205 84 G HA2 -0.380 3.574 3.960 -0.010 0.000 0.261 84 G HA3 -0.380 3.574 3.960 -0.010 0.000 0.261 84 G C 0.168 175.027 174.900 -0.067 0.000 0.980 84 G CA 0.466 45.518 45.100 -0.079 0.000 0.632 84 G HN 0.599 nan 8.290 nan 0.000 0.533 85 E N 1.679 121.811 120.200 -0.112 0.000 2.109 85 E HA 0.488 4.832 4.350 -0.010 0.000 0.278 85 E C -2.501 174.099 176.600 0.000 0.000 0.954 85 E CA -2.483 53.903 56.400 -0.023 0.000 0.779 85 E CB 1.348 31.087 29.700 0.064 0.000 1.093 85 E HN 0.130 nan 8.360 nan 0.000 0.401 86 P HA -0.072 nan 4.420 nan 0.000 0.263 86 P C -0.666 176.824 177.300 0.317 0.000 1.195 86 P CA 0.154 63.326 63.100 0.119 0.000 0.762 86 P CB 0.302 32.056 31.700 0.090 0.000 0.799 87 W N 3.676 124.945 121.300 -0.052 0.000 2.901 87 W HA 0.407 5.061 4.660 -0.010 0.000 0.281 87 W C 0.084 176.630 176.519 0.044 0.000 1.167 87 W CA 0.378 57.674 57.345 -0.081 0.000 1.506 87 W CB 0.004 29.261 29.460 -0.340 0.000 0.985 87 W HN 0.173 nan 8.180 nan 0.000 0.590 88 L N -0.168 121.227 121.223 0.286 0.000 2.506 88 L HA 0.783 5.117 4.340 -0.010 0.000 0.257 88 L C -1.268 175.637 176.870 0.058 0.000 0.964 88 L CA -0.781 54.160 54.840 0.167 0.000 0.836 88 L CB 1.579 43.796 42.059 0.263 0.000 1.384 88 L HN -0.225 nan 8.230 nan 0.000 0.410 89 A N 2.953 125.766 122.820 -0.012 0.000 2.365 89 A HA 1.004 5.318 4.320 -0.010 0.000 0.318 89 A C -1.087 176.471 177.584 -0.042 0.000 1.091 89 A CA 0.044 52.061 52.037 -0.034 0.000 0.763 89 A CB 1.700 20.678 19.000 -0.035 0.000 1.248 89 A HN 1.195 nan 8.150 nan 0.000 0.442 90 A N 1.519 124.322 122.820 -0.029 0.000 2.515 90 A HA 0.856 5.170 4.320 -0.010 0.000 0.298 90 A C -0.521 177.061 177.584 -0.005 0.000 1.059 90 A CA -0.640 51.387 52.037 -0.017 0.000 0.698 90 A CB 1.359 20.354 19.000 -0.009 0.000 1.289 90 A HN 1.039 nan 8.150 nan 0.000 0.404 91 R N 1.160 121.666 120.500 0.010 0.000 2.502 91 R HA 0.642 4.975 4.340 -0.010 0.000 0.300 91 R C -1.524 174.790 176.300 0.023 0.000 0.984 91 R CA -0.065 56.039 56.100 0.006 0.000 0.882 91 R CB 1.790 32.094 30.300 0.008 0.000 1.180 91 R HN 0.676 nan 8.270 nan 0.000 0.444 92 T N 3.303 117.870 114.554 0.023 0.000 2.841 92 T HA 0.428 4.772 4.350 -0.010 0.000 0.283 92 T C -1.094 173.637 174.700 0.051 0.000 1.000 92 T CA -0.503 61.631 62.100 0.056 0.000 0.977 92 T CB 1.780 70.706 68.868 0.095 0.000 0.979 92 T HN 0.261 nan 8.240 nan 0.000 0.446 93 V N 3.769 123.726 119.914 0.072 0.000 2.483 93 V HA 0.501 4.615 4.120 -0.010 0.000 0.297 93 V C -0.576 175.625 176.094 0.178 0.000 1.027 93 V CA -0.733 61.625 62.300 0.096 0.000 0.855 93 V CB 1.819 33.654 31.823 0.019 0.000 0.995 93 V HN 0.744 nan 8.190 nan 0.000 0.424 94 V N 6.913 126.992 119.914 0.275 0.000 2.409 94 V HA 0.431 4.545 4.120 -0.010 0.000 0.291 94 V C -2.469 173.810 176.094 0.309 0.000 1.020 94 V CA -2.306 60.151 62.300 0.261 0.000 0.848 94 V CB 1.871 33.840 31.823 0.244 0.000 0.990 94 V HN 0.668 nan 8.190 nan 0.000 0.430 95 P HA 0.058 nan 4.420 nan 0.000 0.268 95 P C 1.117 178.403 177.300 -0.022 0.000 1.205 95 P CA -0.036 63.067 63.100 0.005 0.000 0.771 95 P CB 0.822 32.537 31.700 0.025 0.000 0.858 96 V N 0.940 120.792 119.914 -0.104 0.000 2.720 96 V HA -0.209 3.905 4.120 -0.010 0.000 0.256 96 V C 1.847 177.922 176.094 -0.031 0.000 1.082 96 V CA 2.079 64.383 62.300 0.007 0.000 1.101 96 V CB -1.911 29.910 31.823 -0.003 0.000 0.693 96 V HN 0.587 nan 8.190 nan 0.000 0.479 97 S N 0.130 115.789 115.700 -0.067 0.000 2.442 97 S HA -0.192 4.272 4.470 -0.010 0.000 0.236 97 S C 1.801 176.378 174.600 -0.039 0.000 1.007 97 S CA 1.742 59.910 58.200 -0.053 0.000 0.965 97 S CB -1.106 62.061 63.200 -0.056 0.000 0.773 97 S HN 0.625 nan 8.310 nan 0.000 0.504 98 T N 2.320 116.857 114.554 -0.028 0.000 2.951 98 T HA 0.211 4.555 4.350 -0.010 0.000 0.268 98 T C 0.729 175.401 174.700 -0.047 0.000 1.073 98 T CA 0.532 62.612 62.100 -0.034 0.000 1.134 98 T CB -0.436 68.421 68.868 -0.018 0.000 0.884 98 T HN 0.384 nan 8.240 nan 0.000 0.479 99 L N 3.357 124.560 121.223 -0.033 0.000 2.416 99 L HA 0.232 4.566 4.340 -0.010 0.000 0.243 99 L C 0.232 177.072 176.870 -0.051 0.000 1.373 99 L CA -0.489 54.321 54.840 -0.050 0.000 1.227 99 L CB -0.891 41.152 42.059 -0.028 0.000 1.428 99 L HN 0.209 nan 8.230 nan 0.000 0.425 100 S N -0.790 114.876 115.700 -0.057 0.000 2.579 100 S HA 0.877 5.341 4.470 -0.010 0.000 0.272 100 S C 0.159 174.729 174.600 -0.050 0.000 1.141 100 S CA -0.244 57.927 58.200 -0.049 0.000 0.843 100 S CB 2.271 65.445 63.200 -0.043 0.000 1.122 100 S HN 0.636 nan 8.310 nan 0.000 0.468 101 G N 2.099 110.874 108.800 -0.041 0.000 2.575 101 G HA2 -0.194 3.760 3.960 -0.010 0.000 0.267 101 G HA3 -0.194 3.760 3.960 -0.010 0.000 0.267 101 G C -1.872 173.005 174.900 -0.038 0.000 1.264 101 G CA 0.167 45.245 45.100 -0.036 0.000 0.935 101 G HN 0.716 nan 8.290 nan 0.000 0.568 102 P HA 0.024 nan 4.420 nan 0.000 0.217 102 P C 1.489 178.767 177.300 -0.037 0.000 1.148 102 P CA 1.823 64.910 63.100 -0.022 0.000 0.828 102 P CB -0.100 31.594 31.700 -0.010 0.000 0.783 103 E N -1.111 119.043 120.200 -0.076 0.000 2.409 103 E HA -0.119 4.225 4.350 -0.010 0.000 0.198 103 E C 1.639 178.179 176.600 -0.099 0.000 1.024 103 E CA 0.296 56.627 56.400 -0.116 0.000 0.861 103 E CB -0.988 28.621 29.700 -0.152 0.000 0.788 103 E HN 0.119 nan 8.360 nan 0.000 0.521 104 L N 0.367 121.540 121.223 -0.083 0.000 2.187 104 L HA -0.149 4.185 4.340 -0.010 0.000 0.213 104 L C 1.959 178.755 176.870 -0.124 0.000 1.100 104 L CA 1.635 56.414 54.840 -0.102 0.000 0.765 104 L CB -0.678 41.337 42.059 -0.074 0.000 0.904 104 L HN 0.149 nan 8.230 nan 0.000 0.437 105 A N -0.875 121.903 122.820 -0.070 0.000 2.076 105 A HA -0.180 4.134 4.320 -0.010 0.000 0.220 105 A C 2.208 179.756 177.584 -0.060 0.000 1.160 105 A CA 1.585 53.595 52.037 -0.046 0.000 0.653 105 A CB -0.805 18.209 19.000 0.023 0.000 0.801 105 A HN 0.502 nan 8.150 nan 0.000 0.455 106 L N -0.906 120.274 121.223 -0.070 0.000 2.261 106 L HA -0.240 4.094 4.340 -0.010 0.000 0.216 106 L C 2.781 179.506 176.870 -0.242 0.000 1.114 106 L CA 1.566 56.370 54.840 -0.060 0.000 0.777 106 L CB -0.426 41.592 42.059 -0.067 0.000 0.910 106 L HN 0.584 nan 8.230 nan 0.000 0.440 107 Q N 0.303 119.826 119.800 -0.462 0.000 2.245 107 Q HA -0.112 4.222 4.340 -0.010 0.000 0.201 107 Q C 1.312 177.026 176.000 -0.476 0.000 0.955 107 Q CA 0.920 56.187 55.803 -0.895 0.000 0.870 107 Q CB 0.386 28.593 28.738 -0.885 0.000 0.945 107 Q HN 0.393 nan 8.270 nan 0.000 0.461 108 K N 0.513 120.783 120.400 -0.216 0.000 2.498 108 K HA 0.183 4.497 4.320 -0.010 0.000 0.207 108 K C 1.380 177.971 176.600 -0.015 0.000 1.033 108 K CA -0.219 56.017 56.287 -0.086 0.000 1.138 108 K CB 0.550 33.008 32.500 -0.070 0.000 0.860 108 K HN 0.233 nan 8.250 nan 0.000 0.490 109 L N 0.312 121.539 121.223 0.008 0.000 2.093 109 L HA -0.150 4.184 4.340 -0.010 0.000 0.208 109 L C 1.273 178.176 176.870 0.055 0.000 1.085 109 L CA 1.514 56.376 54.840 0.037 0.000 0.755 109 L CB -0.712 41.385 42.059 0.062 0.000 0.904 109 L HN 0.523 nan 8.230 nan 0.000 0.435 110 G N 0.340 109.190 108.800 0.084 0.000 2.596 110 G HA2 -0.402 3.552 3.960 -0.010 0.000 0.295 110 G HA3 -0.402 3.552 3.960 -0.010 0.000 0.295 110 G C 0.558 175.497 174.900 0.064 0.000 1.240 110 G CA 0.489 45.634 45.100 0.076 0.000 0.985 110 G HN 0.334 nan 8.290 nan 0.000 0.555 111 K N 1.003 121.433 120.400 0.049 0.000 2.522 111 K HA 0.195 4.509 4.320 -0.010 0.000 0.194 111 K C 0.541 177.168 176.600 0.046 0.000 1.026 111 K CA 0.511 56.823 56.287 0.042 0.000 1.119 111 K CB 0.008 32.527 32.500 0.032 0.000 0.856 111 K HN 0.371 nan 8.250 nan 0.000 0.513 112 T N 3.940 118.525 114.554 0.051 0.000 2.817 112 T HA 0.162 4.506 4.350 -0.010 0.000 0.293 112 T C -2.331 172.409 174.700 0.066 0.000 0.964 112 T CA -1.427 60.711 62.100 0.063 0.000 1.085 112 T CB 1.182 70.083 68.868 0.055 0.000 0.921 112 T HN 0.077 nan 8.240 nan 0.000 0.502 113 P HA 0.251 nan 4.420 nan 0.000 0.279 113 P C -0.333 176.999 177.300 0.054 0.000 1.239 113 P CA -0.829 62.325 63.100 0.091 0.000 0.789 113 P CB 0.680 32.450 31.700 0.118 0.000 0.933 114 L N 2.702 123.921 121.223 -0.007 0.000 2.485 114 L HA 0.514 4.848 4.340 -0.010 0.000 0.275 114 L C 0.638 177.404 176.870 -0.172 0.000 1.207 114 L CA 1.317 56.083 54.840 -0.122 0.000 0.855 114 L CB -0.424 41.635 42.059 0.001 0.000 1.114 114 L HN 0.768 nan 8.230 nan 0.000 0.485 115 G N 3.749 112.260 108.800 -0.483 0.000 2.489 115 G HA2 0.243 4.197 3.960 -0.010 0.000 0.291 115 G HA3 0.243 4.197 3.960 -0.010 0.000 0.291 115 G C 0.044 174.617 174.900 -0.546 0.000 1.487 115 G CA -0.744 44.154 45.100 -0.337 0.000 0.795 115 G HN 0.545 nan 8.290 nan 0.000 0.513 116 R N -0.541 119.861 120.500 -0.163 0.000 2.159 116 R HA -0.142 4.192 4.340 -0.010 0.000 0.237 116 R C 2.207 178.404 176.300 -0.173 0.000 1.131 116 R CA 2.149 58.186 56.100 -0.105 0.000 0.982 116 R CB -0.454 29.870 30.300 0.039 0.000 0.868 116 R HN 0.743 nan 8.270 nan 0.000 0.453 117 Y N -0.598 119.615 120.300 -0.145 0.000 2.384 117 Y HA -0.105 4.439 4.550 -0.009 0.000 0.289 117 Y C 1.545 177.336 175.900 -0.183 0.000 1.152 117 Y CA 0.832 58.857 58.100 -0.125 0.000 1.258 117 Y CB -0.550 37.853 38.460 -0.096 0.000 0.979 117 Y HN -0.058 nan 8.280 nan 0.000 0.549 118 L N -1.018 119.669 121.223 -0.895 0.000 2.418 118 L HA 0.071 4.405 4.340 -0.010 0.000 0.218 118 L C 0.541 177.105 176.870 -0.509 0.000 1.125 118 L CA 0.513 54.880 54.840 -0.788 0.000 0.835 118 L CB -0.257 41.093 42.059 -1.181 0.000 0.953 118 L HN 0.224 nan 8.230 nan 0.000 0.454 119 F N -1.680 118.198 119.950 -0.120 0.000 2.855 119 F HA 0.164 4.684 4.527 -0.010 0.000 0.317 119 F C 1.738 177.517 175.800 -0.035 0.000 1.169 119 F CA -0.449 57.510 58.000 -0.069 0.000 1.299 119 F CB -0.039 38.922 39.000 -0.066 0.000 0.962 119 F HN -0.170 nan 8.300 nan 0.000 0.506 120 T N -0.750 113.865 114.554 0.101 0.000 2.802 120 T HA -0.232 4.112 4.350 -0.010 0.000 0.269 120 T C 2.266 177.010 174.700 0.073 0.000 1.062 120 T CA 1.849 63.994 62.100 0.076 0.000 1.133 120 T CB -0.084 68.814 68.868 0.049 0.000 0.852 120 T HN 0.288 nan 8.240 nan 0.000 0.485 121 S N 0.402 116.151 115.700 0.081 0.000 2.345 121 S HA 0.047 4.511 4.470 -0.010 0.000 0.220 121 S C 1.363 175.989 174.600 0.043 0.000 1.031 121 S CA 0.385 58.617 58.200 0.054 0.000 0.996 121 S CB -0.070 63.158 63.200 0.047 0.000 0.882 121 S HN 0.407 nan 8.310 nan 0.000 0.445 122 S N 0.557 116.287 115.700 0.051 0.000 2.614 122 S HA 0.302 4.766 4.470 -0.010 0.000 0.265 122 S C -0.010 174.598 174.600 0.014 0.000 1.303 122 S CA -0.228 57.977 58.200 0.007 0.000 1.000 122 S CB 1.105 64.270 63.200 -0.059 0.000 0.935 122 S HN 0.324 nan 8.310 nan 0.000 0.551 123 T N 2.642 117.191 114.554 -0.009 0.000 2.806 123 T HA 0.498 4.842 4.350 -0.010 0.000 0.290 123 T C -1.005 173.689 174.700 -0.010 0.000 0.966 123 T CA -0.342 61.758 62.100 -0.000 0.000 1.060 123 T CB 0.361 69.226 68.868 -0.004 0.000 0.927 123 T HN 0.306 nan 8.240 nan 0.000 0.485 124 L N 5.339 126.569 121.223 0.012 0.000 2.341 124 L HA 0.810 5.144 4.340 -0.010 0.000 0.278 124 L C -0.044 176.837 176.870 0.019 0.000 1.005 124 L CA -0.104 54.744 54.840 0.014 0.000 0.818 124 L CB 1.651 43.744 42.059 0.056 0.000 1.259 124 L HN 0.829 nan 8.230 nan 0.000 0.418 125 T N 2.063 116.625 114.554 0.014 0.000 2.868 125 T HA 0.659 5.003 4.350 -0.010 0.000 0.306 125 T C -0.908 173.811 174.700 0.032 0.000 1.224 125 T CA -0.916 61.197 62.100 0.022 0.000 1.012 125 T CB 1.657 70.534 68.868 0.015 0.000 1.221 125 T HN 0.769 nan 8.240 nan 0.000 0.499 126 R N 0.968 121.493 120.500 0.043 0.000 2.439 126 R HA 0.493 4.827 4.340 -0.010 0.000 0.310 126 R C -0.507 175.839 176.300 0.076 0.000 0.955 126 R CA -0.526 55.612 56.100 0.063 0.000 0.853 126 R CB 1.059 31.398 30.300 0.064 0.000 1.171 126 R HN 0.873 nan 8.270 nan 0.000 0.449 127 D N 3.790 124.251 120.400 0.102 0.000 2.369 127 D HA 0.089 4.723 4.640 -0.010 0.000 0.211 127 D C -0.206 176.231 176.300 0.228 0.000 1.077 127 D CA 0.058 54.128 54.000 0.117 0.000 0.842 127 D CB 0.154 40.998 40.800 0.074 0.000 0.947 127 D HN 0.301 nan 8.370 nan 0.000 0.509 128 F N -0.142 119.808 119.950 -0.000 0.000 2.669 128 F HA 0.477 4.998 4.527 -0.009 0.000 0.315 128 F C -2.504 173.295 175.800 -0.002 0.000 1.109 128 F CA -1.246 56.752 58.000 -0.004 0.000 1.028 128 F CB 1.225 40.217 39.000 -0.013 0.000 1.287 128 F HN -0.123 nan 8.300 nan 0.000 0.452 129 I N 4.612 124.917 120.570 -0.443 0.000 2.722 129 I HA 0.500 4.664 4.170 -0.010 0.000 0.292 129 I C -1.958 173.841 176.117 -0.530 0.000 1.267 129 I CA -0.091 60.983 61.300 -0.375 0.000 1.036 129 I CB 2.254 40.188 38.000 -0.110 0.000 1.281 129 I HN 0.826 nan 8.210 nan 0.000 0.423 130 E N 6.571 126.512 120.200 -0.431 0.000 2.317 130 E HA 0.547 4.891 4.350 -0.010 0.000 0.270 130 E C -1.360 175.295 176.600 0.091 0.000 0.885 130 E CA -0.806 55.459 56.400 -0.224 0.000 0.760 130 E CB 3.198 32.727 29.700 -0.286 0.000 1.227 130 E HN 0.453 nan 8.360 nan 0.000 0.434 131 I N 1.338 122.012 120.570 0.173 0.000 2.437 131 I HA 0.519 4.683 4.170 -0.010 0.000 0.298 131 I C 0.427 176.754 176.117 0.350 0.000 0.984 131 I CA -0.238 61.218 61.300 0.260 0.000 1.214 131 I CB 1.636 39.710 38.000 0.123 0.000 1.365 131 I HN 0.541 nan 8.210 nan 0.000 0.469 132 G N 4.580 113.550 108.800 0.284 0.000 2.658 132 G HA2 0.829 4.783 3.960 -0.010 0.000 0.292 132 G HA3 0.829 4.783 3.960 -0.010 0.000 0.292 132 G C -1.506 173.404 174.900 0.017 0.000 1.320 132 G CA -0.689 44.350 45.100 -0.102 0.000 0.933 132 G HN 0.706 nan 8.290 nan 0.000 0.476 133 R N -0.317 120.089 120.500 -0.157 0.000 2.680 133 R HA 0.648 4.982 4.340 -0.010 0.000 0.269 133 R C -2.607 173.568 176.300 -0.208 0.000 1.026 133 R CA -0.760 55.229 56.100 -0.185 0.000 0.889 133 R CB 2.503 32.595 30.300 -0.348 0.000 1.241 133 R HN 0.528 nan 8.270 nan 0.000 0.463 134 D N 1.748 122.028 120.400 -0.200 0.000 2.931 134 D HA 0.371 5.005 4.640 -0.010 0.000 0.215 134 D C -0.710 175.499 176.300 -0.153 0.000 1.297 134 D CA 0.591 54.499 54.000 -0.154 0.000 0.892 134 D CB 2.037 42.771 40.800 -0.109 0.000 1.642 134 D HN 0.997 nan 8.370 nan 0.000 0.560 135 A N 2.838 125.574 122.820 -0.141 0.000 2.640 135 A HA 0.189 4.503 4.320 -0.010 0.000 0.300 135 A C 1.624 179.113 177.584 -0.158 0.000 1.499 135 A CA 1.978 53.938 52.037 -0.127 0.000 0.759 135 A CB -2.094 16.849 19.000 -0.096 0.000 1.048 135 A HN 2.044 nan 8.150 nan 0.000 0.450 136 G N -2.773 105.895 108.800 -0.220 0.000 2.205 136 G HA2 -0.243 3.711 3.960 -0.010 0.000 0.261 136 G HA3 -0.243 3.711 3.960 -0.010 0.000 0.261 136 G C 0.180 174.909 174.900 -0.285 0.000 0.980 136 G CA 0.632 45.583 45.100 -0.249 0.000 0.632 136 G HN 1.464 nan 8.290 nan 0.000 0.533 137 L N -0.761 120.314 121.223 -0.247 0.000 2.334 137 L HA 0.687 5.021 4.340 -0.010 0.000 0.275 137 L C 0.263 177.042 176.870 -0.151 0.000 1.036 137 L CA -1.164 53.622 54.840 -0.089 0.000 0.807 137 L CB 0.974 43.030 42.059 -0.005 0.000 1.231 137 L HN 0.187 nan 8.230 nan 0.000 0.438 138 W N 0.647 122.108 121.300 0.269 0.000 2.496 138 W HA 0.658 5.312 4.660 -0.010 0.000 0.327 138 W C 0.441 177.167 176.519 0.345 0.000 1.086 138 W CA -0.371 57.085 57.345 0.184 0.000 1.222 138 W CB 1.919 31.390 29.460 0.017 0.000 1.304 138 W HN 0.485 nan 8.180 nan 0.000 0.547 139 G N 1.277 110.414 108.800 0.562 0.000 2.708 139 G HA2 0.847 4.801 3.960 -0.010 0.000 0.289 139 G HA3 0.847 4.801 3.960 -0.010 0.000 0.289 139 G C -1.697 173.495 174.900 0.487 0.000 1.416 139 G CA -1.273 44.116 45.100 0.481 0.000 0.829 139 G HN 0.561 nan 8.290 nan 0.000 0.480 140 R N -1.099 119.679 120.500 0.465 0.000 2.680 140 R HA 0.771 5.105 4.340 -0.010 0.000 0.269 140 R C -1.027 175.467 176.300 0.323 0.000 1.026 140 R CA -1.128 55.220 56.100 0.414 0.000 0.889 140 R CB 1.820 32.324 30.300 0.340 0.000 1.241 140 R HN 0.781 nan 8.270 nan 0.000 0.463 141 R N 0.886 121.490 120.500 0.174 0.000 2.628 141 R HA 0.659 4.993 4.340 -0.010 0.000 0.288 141 R C -1.458 174.877 176.300 0.059 0.000 0.980 141 R CA -0.915 55.217 56.100 0.054 0.000 0.891 141 R CB 2.401 32.609 30.300 -0.153 0.000 1.188 141 R HN 0.625 nan 8.270 nan 0.000 0.450 142 S N 1.683 117.464 115.700 0.135 0.000 2.536 142 S HA 0.458 4.922 4.470 -0.010 0.000 0.287 142 S C -1.062 173.670 174.600 0.220 0.000 1.101 142 S CA -0.957 57.358 58.200 0.191 0.000 0.950 142 S CB 1.971 65.247 63.200 0.127 0.000 1.056 142 S HN 0.632 nan 8.310 nan 0.000 0.481 143 R N 2.399 123.070 120.500 0.286 0.000 2.229 143 R HA 0.581 4.915 4.340 -0.010 0.000 0.332 143 R C -1.183 175.176 176.300 0.099 0.000 0.989 143 R CA -0.390 55.783 56.100 0.121 0.000 0.842 143 R CB 0.236 30.534 30.300 -0.004 0.000 1.119 143 R HN 0.612 nan 8.270 nan 0.000 0.456 144 L N 3.862 125.122 121.223 0.061 0.000 2.334 144 L HA 0.635 4.969 4.340 -0.010 0.000 0.270 144 L C 0.161 177.033 176.870 0.003 0.000 1.018 144 L CA -1.104 53.760 54.840 0.040 0.000 0.811 144 L CB 1.804 43.888 42.059 0.042 0.000 1.271 144 L HN 0.520 nan 8.230 nan 0.000 0.443 145 R N 1.924 122.417 120.500 -0.012 0.000 2.532 145 R HA 0.614 4.948 4.340 -0.010 0.000 0.297 145 R C -1.463 174.798 176.300 -0.066 0.000 0.984 145 R CA -0.680 55.399 56.100 -0.036 0.000 0.884 145 R CB 2.167 32.455 30.300 -0.022 0.000 1.182 145 R HN 0.476 nan 8.270 nan 0.000 0.442 146 L N 2.187 123.344 121.223 -0.111 0.000 2.280 146 L HA 0.269 4.603 4.340 -0.010 0.000 0.287 146 L C 0.157 176.961 176.870 -0.109 0.000 1.023 146 L CA -0.398 54.346 54.840 -0.160 0.000 0.819 146 L CB 1.932 43.815 42.059 -0.294 0.000 1.212 146 L HN 0.806 nan 8.230 nan 0.000 0.420 147 S N 2.893 118.547 115.700 -0.077 0.000 3.549 147 S HA -0.230 4.234 4.470 -0.010 0.000 0.366 147 S C 1.277 175.849 174.600 -0.047 0.000 1.012 147 S CA 0.923 59.091 58.200 -0.054 0.000 1.141 147 S CB -1.092 62.074 63.200 -0.057 0.000 0.910 147 S HN 1.281 nan 8.310 nan 0.000 0.471 148 G N -0.160 108.616 108.800 -0.041 0.000 2.245 148 G HA2 -0.336 3.618 3.960 -0.010 0.000 0.264 148 G HA3 -0.336 3.618 3.960 -0.010 0.000 0.264 148 G C -0.104 174.774 174.900 -0.036 0.000 0.985 148 G CA 0.775 45.856 45.100 -0.032 0.000 0.625 148 G HN 0.667 nan 8.290 nan 0.000 0.536 149 K N 2.163 122.534 120.400 -0.049 0.000 2.227 149 K HA 0.450 4.764 4.320 -0.010 0.000 0.280 149 K C -2.216 174.358 176.600 -0.044 0.000 1.041 149 K CA -1.627 54.633 56.287 -0.046 0.000 0.905 149 K CB 2.073 34.538 32.500 -0.057 0.000 1.068 149 K HN 0.187 nan 8.250 nan 0.000 0.470 150 P HA 0.273 nan 4.420 nan 0.000 0.278 150 P C -1.006 176.296 177.300 0.005 0.000 1.258 150 P CA -0.566 62.526 63.100 -0.014 0.000 0.811 150 P CB 0.823 32.515 31.700 -0.012 0.000 1.063 151 L N -1.380 119.850 121.223 0.013 0.000 2.540 151 L HA 0.626 4.960 4.340 -0.010 0.000 0.256 151 L C -1.508 175.388 176.870 0.044 0.000 1.001 151 L CA -1.191 53.675 54.840 0.044 0.000 0.843 151 L CB 1.680 43.765 42.059 0.043 0.000 1.436 151 L HN 0.133 nan 8.230 nan 0.000 0.410 152 L N 2.749 124.004 121.223 0.054 0.000 2.322 152 L HA 0.645 4.979 4.340 -0.010 0.000 0.281 152 L C -1.262 175.645 176.870 0.062 0.000 1.014 152 L CA -0.500 54.367 54.840 0.045 0.000 0.815 152 L CB 1.831 43.898 42.059 0.014 0.000 1.247 152 L HN 0.785 nan 8.230 nan 0.000 0.421 153 L N 4.119 125.387 121.223 0.075 0.000 2.376 153 L HA 0.567 4.901 4.340 -0.010 0.000 0.275 153 L C -0.605 176.314 176.870 0.081 0.000 0.987 153 L CA 0.185 55.071 54.840 0.077 0.000 0.828 153 L CB 1.945 44.055 42.059 0.086 0.000 1.249 153 L HN 0.576 nan 8.230 nan 0.000 0.409 154 T N 3.802 118.400 114.554 0.073 0.000 2.823 154 T HA 0.634 4.978 4.350 -0.010 0.000 0.279 154 T C -0.816 173.921 174.700 0.060 0.000 0.998 154 T CA -0.449 61.709 62.100 0.097 0.000 0.994 154 T CB 1.352 70.289 68.868 0.115 0.000 0.960 154 T HN 0.616 nan 8.240 nan 0.000 0.448 155 E N 1.508 121.740 120.200 0.054 0.000 2.272 155 E HA 0.580 4.923 4.350 -0.010 0.000 0.269 155 E C -1.437 175.088 176.600 -0.126 0.000 0.877 155 E CA -0.837 55.499 56.400 -0.105 0.000 0.755 155 E CB 2.233 31.784 29.700 -0.249 0.000 1.192 155 E HN 0.297 nan 8.360 nan 0.000 0.422 156 L N 3.323 124.444 121.223 -0.170 0.000 2.333 156 L HA 0.530 4.864 4.340 -0.010 0.000 0.280 156 L C -1.728 175.059 176.870 -0.137 0.000 1.004 156 L CA -0.319 54.498 54.840 -0.039 0.000 0.820 156 L CB 0.560 42.638 42.059 0.031 0.000 1.247 156 L HN 0.426 nan 8.230 nan 0.000 0.416 157 F N 5.788 125.873 119.950 0.226 0.000 2.390 157 F HA 0.417 4.938 4.527 -0.010 0.000 0.361 157 F C 0.172 176.123 175.800 0.253 0.000 1.124 157 F CA -0.435 57.722 58.000 0.262 0.000 1.149 157 F CB 0.649 39.805 39.000 0.259 0.000 1.160 157 F HN 0.267 nan 8.300 nan 0.000 0.501 158 L N 5.989 127.359 121.223 0.246 0.000 2.439 158 L HA 0.148 4.482 4.340 -0.010 0.000 0.269 158 L C -1.038 175.788 176.870 -0.073 0.000 1.179 158 L CA -1.661 53.222 54.840 0.072 0.000 0.828 158 L CB 0.575 42.670 42.059 0.060 0.000 1.106 158 L HN 0.371 nan 8.230 nan 0.000 0.467 159 P HA -0.200 nan 4.420 nan 0.000 0.220 159 P C 1.010 178.093 177.300 -0.361 0.000 1.144 159 P CA 1.317 63.976 63.100 -0.735 0.000 0.800 159 P CB 0.154 31.514 31.700 -0.566 0.000 0.772 160 A N 0.172 122.846 122.820 -0.243 0.000 2.066 160 A HA -0.000 4.314 4.320 -0.010 0.000 0.218 160 A C 1.456 178.622 177.584 -0.696 0.000 1.157 160 A CA 0.705 52.580 52.037 -0.270 0.000 0.670 160 A CB -1.156 17.820 19.000 -0.040 0.000 0.804 160 A HN 0.408 nan 8.150 nan 0.000 0.453 161 S N -0.414 114.854 115.700 -0.719 0.000 2.584 161 S HA 0.279 4.743 4.470 -0.010 0.000 0.270 161 S C -1.753 172.359 174.600 -0.813 0.000 1.346 161 S CA -0.653 56.852 58.200 -1.158 0.000 1.018 161 S CB 0.384 63.321 63.200 -0.439 0.000 0.899 161 S HN 0.104 nan 8.310 nan 0.000 0.542 162 P HA 0.072 nan 4.420 nan 0.000 0.236 162 P C 0.786 177.696 177.300 -0.650 0.000 1.172 162 P CA 0.368 63.081 63.100 -0.645 0.000 0.759 162 P CB -0.104 31.311 31.700 -0.474 0.000 0.843 163 L N -2.845 117.899 121.223 -0.799 0.000 2.291 163 L HA -0.042 4.292 4.340 -0.010 0.000 0.214 163 L C 1.037 177.506 176.870 -0.667 0.000 1.120 163 L CA 1.169 55.462 54.840 -0.911 0.000 0.799 163 L CB -0.777 40.613 42.059 -1.115 0.000 0.925 163 L HN -0.010 nan 8.230 nan 0.000 0.446 164 Y N 0.000 120.155 120.300 -0.242 0.000 2.660 164 Y HA 0.000 4.544 4.550 -0.010 0.000 0.201 164 Y CA 0.000 58.024 58.100 -0.126 0.000 1.940 164 Y CB 0.000 38.394 38.460 -0.111 0.000 1.050 164 Y HN 0.000 nan 8.280 nan 0.000 0.758