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 2pwj_1_C DATA FIRST_RESID 9 DATA SEQUENCE ILSAASNVSL QKARTWDEGV ESKFSTTPVN DIFKDKKVVI FGLPGAYTGV DATA SEQUENCE CSSKHVPPYK HNIDKFKAKG VDSVICVAIN DPYTVNAWAE KIQAKDAIEF DATA SEQUENCE YGDFDGSFHK SLELTTDLSA GLLGIRSERW SAYVVDGKVK ALNVEESPSD DATA SEQUENCE VKVSGAETIL GQI 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 9 I HA 0.000 nan 4.170 nan 0.000 0.288 9 I C 0.000 176.058 176.117 -0.098 0.000 1.063 9 I CA 0.000 61.242 61.300 -0.097 0.000 1.566 9 I CB 0.000 37.956 38.000 -0.074 0.000 1.214 10 L N 2.444 123.596 121.223 -0.117 0.000 3.566 10 L HA 0.324 4.660 4.340 -0.006 0.000 0.216 10 L C 0.039 176.831 176.870 -0.130 0.000 1.010 10 L CA -0.204 54.570 54.840 -0.110 0.000 1.341 10 L CB 0.096 42.093 42.059 -0.105 0.000 1.688 10 L HN 0.715 nan 8.230 nan 0.000 0.708 11 S N 1.461 117.090 115.700 -0.118 0.000 4.448 11 S HA 0.189 4.656 4.470 -0.006 0.000 0.534 11 S C 1.107 175.621 174.600 -0.144 0.000 1.024 11 S CA 0.677 58.802 58.200 -0.125 0.000 0.994 11 S CB -0.239 62.908 63.200 -0.088 0.000 0.900 11 S HN 1.425 nan 8.310 nan 0.000 0.467 12 A N 4.097 126.800 122.820 -0.194 0.000 2.466 12 A HA 0.633 4.949 4.320 -0.006 0.000 0.238 12 A C 1.161 178.669 177.584 -0.126 0.000 1.074 12 A CA 0.309 52.226 52.037 -0.199 0.000 0.774 12 A CB 0.249 19.071 19.000 -0.296 0.000 1.015 12 A HN 1.832 nan 8.150 nan 0.000 0.498 13 A N -0.203 122.561 122.820 -0.092 0.000 1.480 13 A HA 0.516 4.833 4.320 -0.006 0.000 0.207 13 A C 0.569 178.138 177.584 -0.024 0.000 1.923 13 A CA 0.841 52.849 52.037 -0.048 0.000 1.531 13 A CB -0.052 18.920 19.000 -0.047 0.000 1.476 13 A HN 1.440 nan 8.150 nan 0.000 0.317 14 S N 0.668 116.346 115.700 -0.037 0.000 3.402 14 S HA 0.149 4.615 4.470 -0.006 0.000 0.127 14 S C -0.667 173.908 174.600 -0.041 0.000 0.852 14 S CA -0.000 58.186 58.200 -0.023 0.000 0.823 14 S CB -0.874 62.323 63.200 -0.005 0.000 1.333 14 S HN 0.869 nan 8.310 nan 0.000 0.663 15 N N -0.707 117.953 118.700 -0.066 0.000 3.061 15 N HA 0.686 5.422 4.740 -0.006 0.000 0.346 15 N C -0.644 174.806 175.510 -0.100 0.000 1.392 15 N CA -0.936 52.067 53.050 -0.079 0.000 0.762 15 N CB 0.408 38.841 38.487 -0.090 0.000 1.367 15 N HN -0.059 nan 8.380 nan 0.000 0.607 16 V N 1.393 121.243 119.914 -0.107 0.000 2.304 16 V HA 0.174 4.290 4.120 -0.006 0.000 0.262 16 V C 0.694 176.687 176.094 -0.168 0.000 1.061 16 V CA -0.340 61.886 62.300 -0.122 0.000 0.872 16 V CB 0.044 31.814 31.823 -0.090 0.000 1.077 16 V HN 0.772 nan 8.190 nan 0.000 0.480 17 S N 4.216 119.771 115.700 -0.240 0.000 2.423 17 S HA -0.098 4.369 4.470 -0.006 0.000 0.238 17 S C 1.098 175.550 174.600 -0.247 0.000 1.028 17 S CA 0.912 58.921 58.200 -0.318 0.000 1.000 17 S CB -0.333 62.557 63.200 -0.517 0.000 0.797 17 S HN 0.648 nan 8.310 nan 0.000 0.487 18 L N 2.426 123.537 121.223 -0.187 0.000 2.891 18 L HA -0.041 4.296 4.340 -0.006 0.000 0.290 18 L C -0.080 176.743 176.870 -0.077 0.000 1.093 18 L CA 0.153 54.934 54.840 -0.099 0.000 1.108 18 L CB -0.538 41.486 42.059 -0.060 0.000 1.488 18 L HN 0.214 nan 8.230 nan 0.000 0.447 19 Q N 1.657 121.420 119.800 -0.062 0.000 2.304 19 Q HA 0.167 4.503 4.340 -0.006 0.000 0.270 19 Q C 0.178 176.180 176.000 0.002 0.000 1.035 19 Q CA -0.553 55.220 55.803 -0.050 0.000 0.781 19 Q CB 1.905 30.585 28.738 -0.097 0.000 1.261 19 Q HN 0.187 nan 8.270 nan 0.000 0.444 20 K N 1.535 121.941 120.400 0.010 0.000 2.985 20 K HA -0.022 4.295 4.320 -0.006 0.000 0.245 20 K C -0.094 176.544 176.600 0.063 0.000 0.838 20 K CA 0.267 56.576 56.287 0.036 0.000 1.027 20 K CB -0.322 32.197 32.500 0.030 0.000 0.890 20 K HN 0.655 nan 8.250 nan 0.000 0.455 21 A N 1.366 124.235 122.820 0.082 0.000 2.336 21 A HA 0.513 4.829 4.320 -0.006 0.000 0.278 21 A C -0.050 177.590 177.584 0.094 0.000 1.371 21 A CA -0.319 51.790 52.037 0.120 0.000 0.842 21 A CB 0.478 19.585 19.000 0.179 0.000 1.363 21 A HN 0.530 nan 8.150 nan 0.000 0.517 22 R N -1.546 118.976 120.500 0.037 0.000 2.687 22 R HA 0.517 4.854 4.340 -0.006 0.000 0.265 22 R C -1.446 174.453 176.300 -0.669 0.000 1.048 22 R CA 0.120 56.139 56.100 -0.135 0.000 0.884 22 R CB 0.013 30.364 30.300 0.084 0.000 1.258 22 R HN 0.958 nan 8.270 nan 0.000 0.469 23 T N -1.994 112.039 114.554 -0.869 0.000 2.910 23 T HA 0.775 5.122 4.350 -0.006 0.000 0.287 23 T C 0.041 174.146 174.700 -0.991 0.000 1.050 23 T CA -0.655 60.561 62.100 -1.473 0.000 1.011 23 T CB 1.522 69.815 68.868 -0.958 0.000 1.195 23 T HN 0.719 nan 8.240 nan 0.000 0.540 24 W N -0.324 121.102 121.300 0.211 0.000 3.154 24 W HA 0.780 5.439 4.660 -0.002 0.000 0.643 24 W C 0.429 176.932 176.519 -0.026 0.000 2.365 24 W CA -0.266 57.142 57.345 0.104 0.000 0.978 24 W CB 0.144 29.622 29.460 0.031 0.000 3.075 24 W HN 0.633 nan 8.180 nan 0.000 0.635 25 D N -2.505 117.951 120.400 0.094 0.000 1.201 25 D HA -0.145 4.492 4.640 -0.006 0.000 0.865 25 D C 0.912 177.149 176.300 -0.104 0.000 0.382 25 D CA 0.616 54.551 54.000 -0.108 0.000 1.270 25 D CB -0.659 40.021 40.800 -0.200 0.000 1.703 25 D HN 0.371 nan 8.370 nan 0.000 0.358 26 E N 1.022 121.164 120.200 -0.096 0.000 4.616 26 E HA 0.490 4.837 4.350 -0.006 0.000 0.487 26 E C 0.604 177.205 176.600 0.002 0.000 1.290 26 E CA -0.008 56.360 56.400 -0.053 0.000 3.081 26 E CB 0.315 30.001 29.700 -0.023 0.000 1.792 26 E HN 0.178 nan 8.360 nan 0.000 0.672 27 G N -0.824 108.026 108.800 0.083 0.000 4.613 27 G HA2 0.356 4.312 3.960 -0.006 0.000 0.232 27 G HA3 0.356 4.312 3.960 -0.006 0.000 0.232 27 G C -0.359 174.647 174.900 0.176 0.000 0.947 27 G CA -0.309 44.880 45.100 0.148 0.000 0.715 27 G HN 0.358 nan 8.290 nan 0.000 0.518 28 V N -0.997 119.135 119.914 0.363 0.000 5.925 28 V HA -0.211 3.905 4.120 -0.006 0.000 0.321 28 V C 0.195 176.247 176.094 -0.069 0.000 0.499 28 V CA 1.138 63.443 62.300 0.009 0.000 0.667 28 V CB -2.298 29.442 31.823 -0.139 0.000 0.336 28 V HN 0.745 nan 8.190 nan 0.000 1.132 29 E N 0.231 120.394 120.200 -0.061 0.000 2.113 29 E HA 0.530 4.876 4.350 -0.006 0.000 0.273 29 E C 0.190 176.580 176.600 -0.351 0.000 0.924 29 E CA -0.355 55.957 56.400 -0.148 0.000 0.764 29 E CB 1.418 31.065 29.700 -0.087 0.000 1.104 29 E HN 0.452 nan 8.360 nan 0.000 0.406 30 S N 4.110 119.588 115.700 -0.370 0.000 2.466 30 S HA 0.037 4.504 4.470 -0.006 0.000 0.286 30 S C 0.762 175.143 174.600 -0.365 0.000 1.221 30 S CA -0.061 57.819 58.200 -0.534 0.000 1.091 30 S CB 0.109 63.181 63.200 -0.213 0.000 0.956 30 S HN 0.698 nan 8.310 nan 0.000 0.501 31 K N 1.958 122.067 120.400 -0.485 0.000 1.796 31 K HA -0.035 4.282 4.320 -0.006 0.000 0.105 31 K C 0.037 176.670 176.600 0.054 0.000 2.302 31 K CA 0.023 56.247 56.287 -0.105 0.000 1.130 31 K CB -0.617 31.834 32.500 -0.080 0.000 2.552 31 K HN 0.506 nan 8.250 nan 0.000 0.410 32 F N 3.060 123.036 119.950 0.044 0.000 3.034 32 F HA -0.272 4.251 4.527 -0.007 0.000 0.286 32 F C 0.462 176.299 175.800 0.061 0.000 0.804 32 F CA 0.787 58.813 58.000 0.044 0.000 1.161 32 F CB -2.378 36.627 39.000 0.008 0.000 1.317 32 F HN 0.327 nan 8.300 nan 0.000 0.453 33 S N -0.024 115.769 115.700 0.154 0.000 2.576 33 S HA 0.571 5.037 4.470 -0.006 0.000 0.272 33 S C 0.390 175.116 174.600 0.210 0.000 1.352 33 S CA 0.128 58.421 58.200 0.155 0.000 1.021 33 S CB 1.802 65.059 63.200 0.096 0.000 0.887 33 S HN 0.534 nan 8.310 nan 0.000 0.542 34 T N -1.779 112.921 114.554 0.243 0.000 2.896 34 T HA 0.576 4.923 4.350 -0.006 0.000 0.297 34 T C -0.700 174.128 174.700 0.214 0.000 1.108 34 T CA -0.877 61.429 62.100 0.343 0.000 1.004 34 T CB 1.327 70.558 68.868 0.606 0.000 1.159 34 T HN 0.552 nan 8.240 nan 0.000 0.499 35 T N 4.022 118.674 114.554 0.162 0.000 2.738 35 T HA 0.470 4.816 4.350 -0.006 0.000 0.298 35 T C -2.534 172.170 174.700 0.006 0.000 0.962 35 T CA -0.889 61.260 62.100 0.081 0.000 0.972 35 T CB 0.667 69.608 68.868 0.122 0.000 0.928 35 T HN 0.426 nan 8.240 nan 0.000 0.474 36 P HA 0.023 nan 4.420 nan 0.000 0.268 36 P C 1.410 178.703 177.300 -0.012 0.000 1.204 36 P CA -0.388 62.726 63.100 0.023 0.000 0.768 36 P CB 0.535 32.262 31.700 0.045 0.000 0.842 37 V N 0.984 120.901 119.914 0.005 0.000 2.546 37 V HA -0.323 3.794 4.120 -0.006 0.000 0.254 37 V C 1.449 177.630 176.094 0.144 0.000 1.076 37 V CA 2.077 64.421 62.300 0.074 0.000 1.087 37 V CB -1.464 30.461 31.823 0.170 0.000 0.674 37 V HN 0.341 nan 8.190 nan 0.000 0.470 38 N N 1.384 120.135 118.700 0.084 0.000 2.058 38 N HA -0.144 4.593 4.740 -0.006 0.000 0.191 38 N C 1.457 176.992 175.510 0.042 0.000 1.037 38 N CA 1.849 54.946 53.050 0.078 0.000 0.848 38 N CB -0.583 37.932 38.487 0.047 0.000 1.021 38 N HN 0.555 nan 8.380 nan 0.000 0.422 39 D N -0.087 120.317 120.400 0.007 0.000 2.315 39 D HA -0.100 4.536 4.640 -0.006 0.000 0.211 39 D C 1.605 177.857 176.300 -0.081 0.000 0.977 39 D CA 0.671 54.658 54.000 -0.021 0.000 0.894 39 D CB -0.061 40.733 40.800 -0.010 0.000 0.910 39 D HN 0.422 nan 8.370 nan 0.000 0.490 40 I N -1.390 119.090 120.570 -0.149 0.000 2.628 40 I HA -0.074 4.093 4.170 -0.006 0.000 0.255 40 I C 1.333 177.143 176.117 -0.511 0.000 1.119 40 I CA 0.510 61.565 61.300 -0.409 0.000 1.448 40 I CB 0.112 37.677 38.000 -0.726 0.000 1.133 40 I HN -0.131 nan 8.210 nan 0.000 0.438 41 F N 0.438 120.329 119.950 -0.098 0.000 2.694 41 F HA 0.209 4.732 4.527 -0.006 0.000 0.292 41 F C 1.072 176.839 175.800 -0.055 0.000 1.121 41 F CA -0.351 57.604 58.000 -0.075 0.000 1.352 41 F CB -0.006 38.956 39.000 -0.063 0.000 1.107 41 F HN -0.281 nan 8.300 nan 0.000 0.597 42 K N 1.715 122.190 120.400 0.125 0.000 2.484 42 K HA -0.042 4.274 4.320 -0.006 0.000 0.280 42 K C 0.109 176.729 176.600 0.034 0.000 1.013 42 K CA 0.423 56.749 56.287 0.066 0.000 1.029 42 K CB -0.363 32.163 32.500 0.044 0.000 0.902 42 K HN 0.143 nan 8.250 nan 0.000 0.481 43 D N 1.904 122.321 120.400 0.028 0.000 2.882 43 D HA -0.227 4.409 4.640 -0.006 0.000 0.229 43 D C -0.789 175.518 176.300 0.013 0.000 1.167 43 D CA 1.225 55.235 54.000 0.016 0.000 0.759 43 D CB -0.724 40.083 40.800 0.012 0.000 1.088 43 D HN 0.597 nan 8.370 nan 0.000 0.425 44 K N -0.385 120.024 120.400 0.015 0.000 2.443 44 K HA 0.488 4.804 4.320 -0.006 0.000 0.251 44 K C -0.037 176.567 176.600 0.006 0.000 0.972 44 K CA -0.836 55.453 56.287 0.004 0.000 0.833 44 K CB 2.275 34.757 32.500 -0.029 0.000 1.317 44 K HN -0.211 nan 8.250 nan 0.000 0.441 45 K N 1.745 122.158 120.400 0.022 0.000 2.264 45 K HA 0.345 4.661 4.320 -0.006 0.000 0.277 45 K C -0.948 175.695 176.600 0.072 0.000 1.067 45 K CA -0.511 55.796 56.287 0.034 0.000 0.900 45 K CB 1.294 33.899 32.500 0.174 0.000 1.124 45 K HN 0.191 nan 8.250 nan 0.000 0.469 46 V N 3.515 123.453 119.914 0.040 0.000 2.555 46 V HA 0.308 4.425 4.120 -0.006 0.000 0.302 46 V C -0.330 175.869 176.094 0.175 0.000 1.038 46 V CA -1.011 61.320 62.300 0.051 0.000 0.887 46 V CB 1.998 33.779 31.823 -0.071 0.000 0.991 46 V HN 0.391 nan 8.190 nan 0.000 0.434 47 V N 6.237 126.204 119.914 0.088 0.000 2.347 47 V HA 0.552 4.668 4.120 -0.006 0.000 0.280 47 V C -0.311 175.732 176.094 -0.086 0.000 1.021 47 V CA -0.356 61.986 62.300 0.070 0.000 0.847 47 V CB 1.488 33.217 31.823 -0.158 0.000 0.990 47 V HN 0.747 nan 8.190 nan 0.000 0.444 48 I N 6.574 127.116 120.570 -0.047 0.000 2.582 48 I HA 0.720 4.886 4.170 -0.006 0.000 0.292 48 I C -1.517 174.368 176.117 -0.386 0.000 1.066 48 I CA -0.765 60.393 61.300 -0.237 0.000 1.053 48 I CB 1.836 39.750 38.000 -0.143 0.000 1.241 48 I HN 0.626 nan 8.210 nan 0.000 0.421 49 F N 5.332 124.813 119.950 -0.781 0.000 2.565 49 F HA 0.953 5.477 4.527 -0.005 0.000 0.313 49 F C -0.329 174.969 175.800 -0.837 0.000 1.091 49 F CA -0.998 56.480 58.000 -0.870 0.000 0.915 49 F CB 1.114 39.673 39.000 -0.734 0.000 1.208 49 F HN 0.424 nan 8.300 nan 0.000 0.453 50 G N 2.204 110.421 108.800 -0.971 0.000 2.473 50 G HA2 0.790 4.746 3.960 -0.006 0.000 0.321 50 G HA3 0.790 4.746 3.960 -0.006 0.000 0.321 50 G C -1.828 173.084 174.900 0.020 0.000 1.200 50 G CA -1.116 43.740 45.100 -0.407 0.000 0.963 50 G HN 0.946 nan 8.290 nan 0.000 0.483 51 L N -1.537 119.751 121.223 0.108 0.000 2.479 51 L HA 0.645 4.982 4.340 -0.006 0.000 0.255 51 L C -2.357 174.565 176.870 0.087 0.000 1.026 51 L CA -2.123 52.831 54.840 0.191 0.000 0.842 51 L CB 1.211 43.437 42.059 0.278 0.000 1.444 51 L HN 0.275 nan 8.230 nan 0.000 0.409 52 P HA 0.031 nan 4.420 nan 0.000 0.218 52 P C 0.312 177.583 177.300 -0.049 0.000 1.154 52 P CA 2.073 65.181 63.100 0.014 0.000 0.872 52 P CB 0.048 31.764 31.700 0.027 0.000 0.790 53 G N -3.481 105.244 108.800 -0.124 0.000 2.350 53 G HA2 0.392 4.349 3.960 -0.006 0.000 0.305 53 G HA3 0.392 4.349 3.960 -0.006 0.000 0.305 53 G C -1.266 173.289 174.900 -0.576 0.000 1.479 53 G CA -0.476 44.475 45.100 -0.248 0.000 0.949 53 G HN 0.155 nan 8.290 nan 0.000 0.651 54 A N 0.084 122.422 122.820 -0.804 0.000 2.561 54 A HA 0.485 4.802 4.320 -0.006 0.000 0.234 54 A C 0.786 177.824 177.584 -0.911 0.000 1.055 54 A CA 1.465 52.585 52.037 -1.528 0.000 0.756 54 A CB -0.601 17.855 19.000 -0.906 0.000 0.986 54 A HN 2.006 nan 8.150 nan 0.000 0.505 55 Y N -0.630 119.121 120.300 -0.915 0.000 4.079 55 Y HA -0.257 4.291 4.550 -0.004 0.000 0.223 55 Y C 1.173 176.992 175.900 -0.135 0.000 1.155 55 Y CA 1.101 59.052 58.100 -0.248 0.000 1.805 55 Y CB -2.813 35.582 38.460 -0.109 0.000 1.571 55 Y HN 1.076 nan 8.280 nan 0.000 0.654 56 T N -3.379 111.127 114.554 -0.081 0.000 2.949 56 T HA 0.715 5.061 4.350 -0.006 0.000 0.287 56 T C 1.483 176.220 174.700 0.062 0.000 1.034 56 T CA -0.392 61.708 62.100 0.000 0.000 1.018 56 T CB 1.840 70.684 68.868 -0.040 0.000 1.135 56 T HN 0.713 nan 8.240 nan 0.000 0.532 57 G N 0.651 109.490 108.800 0.065 0.000 3.615 57 G HA2 -0.299 3.657 3.960 -0.006 0.000 0.463 57 G HA3 -0.299 3.657 3.960 -0.006 0.000 0.463 57 G C 1.038 176.005 174.900 0.111 0.000 0.884 57 G CA 2.040 47.188 45.100 0.080 0.000 0.733 57 G HN 1.826 nan 8.290 nan 0.000 1.300 58 V N -1.797 118.186 119.914 0.114 0.000 3.252 58 V HA 0.284 4.401 4.120 -0.006 0.000 0.350 58 V C 1.901 178.116 176.094 0.202 0.000 1.329 58 V CA 0.346 62.728 62.300 0.136 0.000 1.258 58 V CB -0.781 31.101 31.823 0.098 0.000 1.208 58 V HN 0.630 nan 8.190 nan 0.000 0.462 59 C N 1.263 120.710 119.300 0.246 0.000 2.610 59 C HA -0.028 4.428 4.460 -0.006 0.000 0.285 59 C C 2.398 177.667 174.990 0.465 0.000 1.267 59 C CA 1.319 60.567 59.018 0.383 0.000 1.716 59 C CB -0.751 27.183 27.740 0.323 0.000 2.117 59 C HN 0.759 nan 8.230 nan 0.000 0.481 60 S N 0.741 116.756 115.700 0.524 0.000 3.456 60 S HA 0.258 4.725 4.470 -0.006 0.000 0.229 60 S C 0.585 175.343 174.600 0.263 0.000 1.416 60 S CA 0.506 58.982 58.200 0.460 0.000 1.197 60 S CB -0.419 63.192 63.200 0.687 0.000 1.201 60 S HN 0.799 nan 8.310 nan 0.000 0.479 61 S N 0.081 115.914 115.700 0.222 0.000 3.352 61 S HA 0.262 4.728 4.470 -0.006 0.000 0.242 61 S C 0.956 175.637 174.600 0.135 0.000 1.075 61 S CA 0.017 58.311 58.200 0.157 0.000 1.026 61 S CB -0.181 63.106 63.200 0.145 0.000 1.009 61 S HN 0.417 nan 8.310 nan 0.000 0.429 62 K N 0.549 121.044 120.400 0.158 0.000 2.544 62 K HA 0.416 4.732 4.320 -0.006 0.000 0.213 62 K C 1.411 178.117 176.600 0.177 0.000 1.392 62 K CA 0.444 56.808 56.287 0.129 0.000 0.980 62 K CB -0.469 32.087 32.500 0.093 0.000 1.177 62 K HN 0.597 nan 8.250 nan 0.000 0.570 63 H N -0.602 118.539 119.070 0.118 0.000 2.329 63 H HA 0.063 4.615 4.556 -0.006 0.000 0.306 63 H C 1.347 176.753 175.328 0.131 0.000 1.062 63 H CA 1.350 57.479 56.048 0.135 0.000 1.364 63 H CB 0.599 30.497 29.762 0.226 0.000 1.409 63 H HN -0.029 nan 8.280 nan 0.000 0.519 64 V N 1.377 121.431 119.914 0.233 0.000 2.244 64 V HA -0.153 3.963 4.120 -0.006 0.000 0.244 64 V C -0.627 175.469 176.094 0.004 0.000 1.042 64 V CA 1.682 64.062 62.300 0.133 0.000 1.006 64 V CB -1.367 30.544 31.823 0.147 0.000 0.641 64 V HN 0.384 nan 8.190 nan 0.000 0.446 65 P HA -0.179 nan 4.420 nan 0.000 0.219 65 P C -1.323 175.685 177.300 -0.487 0.000 1.161 65 P CA 2.338 65.229 63.100 -0.348 0.000 0.909 65 P CB -1.344 30.242 31.700 -0.191 0.000 0.793 66 P HA -0.203 nan 4.420 nan 0.000 0.217 66 P C 1.266 178.449 177.300 -0.195 0.000 1.151 66 P CA 1.500 64.502 63.100 -0.163 0.000 0.849 66 P CB -0.567 31.020 31.700 -0.188 0.000 0.787 67 Y N -0.197 119.997 120.300 -0.177 0.000 2.200 67 Y HA -0.133 4.414 4.550 -0.006 0.000 0.290 67 Y C 2.552 178.435 175.900 -0.029 0.000 1.137 67 Y CA 1.407 59.433 58.100 -0.123 0.000 1.163 67 Y CB -0.623 37.567 38.460 -0.449 0.000 0.988 67 Y HN -0.113 nan 8.280 nan 0.000 0.518 68 K N -0.235 120.182 120.400 0.029 0.000 2.026 68 K HA -0.203 4.113 4.320 -0.006 0.000 0.208 68 K C 1.605 178.265 176.600 0.100 0.000 1.048 68 K CA 1.931 58.232 56.287 0.023 0.000 0.929 68 K CB -0.414 32.035 32.500 -0.084 0.000 0.713 68 K HN 0.497 nan 8.250 nan 0.000 0.439 69 H N -0.772 118.332 119.070 0.056 0.000 2.489 69 H HA -0.034 4.518 4.556 -0.006 0.000 0.293 69 H C 0.733 176.074 175.328 0.021 0.000 1.066 69 H CA 1.128 57.191 56.048 0.025 0.000 1.305 69 H CB 0.100 29.861 29.762 -0.002 0.000 1.386 69 H HN 0.340 nan 8.280 nan 0.000 0.551 70 N N 0.035 118.828 118.700 0.156 0.000 2.234 70 N HA 0.047 4.784 4.740 -0.006 0.000 0.227 70 N C 1.037 176.681 175.510 0.223 0.000 1.151 70 N CA -0.155 52.942 53.050 0.079 0.000 0.865 70 N CB 0.446 38.881 38.487 -0.086 0.000 1.066 70 N HN 0.175 nan 8.380 nan 0.000 0.515 71 I N 0.884 121.612 120.570 0.263 0.000 2.315 71 I HA -0.285 3.881 4.170 -0.006 0.000 0.251 71 I C 1.214 177.467 176.117 0.226 0.000 1.125 71 I CA 1.752 63.227 61.300 0.292 0.000 1.392 71 I CB 0.003 38.102 38.000 0.165 0.000 1.065 71 I HN 0.174 nan 8.210 nan 0.000 0.424 72 D N 0.597 121.073 120.400 0.127 0.000 2.084 72 D HA -0.167 4.470 4.640 -0.006 0.000 0.196 72 D C 2.138 178.464 176.300 0.043 0.000 0.985 72 D CA 1.211 55.255 54.000 0.074 0.000 0.826 72 D CB -0.298 40.525 40.800 0.038 0.000 0.978 72 D HN 0.405 nan 8.370 nan 0.000 0.456 73 K N -0.019 120.365 120.400 -0.028 0.000 2.113 73 K HA -0.151 4.165 4.320 -0.006 0.000 0.208 73 K C 2.161 178.677 176.600 -0.140 0.000 1.047 73 K CA 0.863 57.071 56.287 -0.131 0.000 0.928 73 K CB -0.231 32.115 32.500 -0.258 0.000 0.716 73 K HN 0.082 nan 8.250 nan 0.000 0.446 74 F N 1.683 121.629 119.950 -0.007 0.000 2.051 74 F HA -0.157 4.366 4.527 -0.005 0.000 0.296 74 F C 2.202 178.007 175.800 0.009 0.000 1.122 74 F CA 1.410 59.410 58.000 -0.001 0.000 1.201 74 F CB -0.265 38.754 39.000 0.031 0.000 0.978 74 F HN -0.110 nan 8.300 nan 0.000 0.472 75 K N -0.019 120.513 120.400 0.219 0.000 2.209 75 K HA -0.109 4.208 4.320 -0.006 0.000 0.204 75 K C 2.160 178.809 176.600 0.081 0.000 1.048 75 K CA 1.033 57.398 56.287 0.130 0.000 0.940 75 K CB -0.497 32.062 32.500 0.098 0.000 0.729 75 K HN 0.252 nan 8.250 nan 0.000 0.451 76 A N 1.722 124.574 122.820 0.053 0.000 2.015 76 A HA -0.125 4.191 4.320 -0.006 0.000 0.219 76 A C 1.707 179.302 177.584 0.018 0.000 1.163 76 A CA 1.203 53.252 52.037 0.020 0.000 0.646 76 A CB -0.091 18.903 19.000 -0.011 0.000 0.806 76 A HN 0.169 nan 8.150 nan 0.000 0.448 77 K N -1.467 118.948 120.400 0.025 0.000 2.444 77 K HA 0.218 4.535 4.320 -0.006 0.000 0.193 77 K C 0.905 177.546 176.600 0.069 0.000 1.024 77 K CA 0.472 56.772 56.287 0.022 0.000 1.077 77 K CB 0.062 32.550 32.500 -0.020 0.000 0.833 77 K HN 0.627 nan 8.250 nan 0.000 0.517 78 G N 1.141 109.993 108.800 0.087 0.000 2.141 78 G HA2 -0.216 3.741 3.960 -0.006 0.000 0.231 78 G HA3 -0.216 3.741 3.960 -0.006 0.000 0.231 78 G C 0.107 175.090 174.900 0.139 0.000 0.984 78 G CA -0.209 44.952 45.100 0.101 0.000 0.660 78 G HN 0.102 nan 8.290 nan 0.000 0.525 79 V N 1.132 121.150 119.914 0.173 0.000 2.485 79 V HA 0.179 4.295 4.120 -0.006 0.000 0.287 79 V C 1.564 177.728 176.094 0.116 0.000 1.022 79 V CA 1.151 63.571 62.300 0.200 0.000 1.067 79 V CB 0.952 32.920 31.823 0.242 0.000 0.967 79 V HN 0.407 nan 8.190 nan 0.000 0.479 80 D N 2.295 122.745 120.400 0.084 0.000 2.097 80 D HA -0.027 4.609 4.640 -0.006 0.000 0.197 80 D C 0.702 177.000 176.300 -0.003 0.000 0.984 80 D CA 1.548 55.566 54.000 0.031 0.000 0.826 80 D CB 0.119 40.924 40.800 0.008 0.000 0.973 80 D HN 0.716 nan 8.370 nan 0.000 0.460 81 S N -0.908 114.773 115.700 -0.033 0.000 2.541 81 S HA 0.598 5.064 4.470 -0.006 0.000 0.271 81 S C -1.060 173.460 174.600 -0.133 0.000 1.133 81 S CA -1.096 57.056 58.200 -0.081 0.000 0.876 81 S CB 2.249 65.381 63.200 -0.114 0.000 1.105 81 S HN -0.130 nan 8.310 nan 0.000 0.470 82 V N 3.432 123.246 119.914 -0.167 0.000 2.350 82 V HA 0.569 4.685 4.120 -0.006 0.000 0.285 82 V C -0.094 175.842 176.094 -0.263 0.000 1.014 82 V CA -0.596 61.548 62.300 -0.259 0.000 0.831 82 V CB 0.597 32.238 31.823 -0.304 0.000 1.000 82 V HN 0.928 nan 8.190 nan 0.000 0.433 83 I N 1.697 122.066 120.570 -0.335 0.000 2.689 83 I HA 0.747 4.914 4.170 -0.006 0.000 0.299 83 I C -0.654 174.960 176.117 -0.839 0.000 1.059 83 I CA -0.567 60.465 61.300 -0.448 0.000 1.055 83 I CB 2.078 39.894 38.000 -0.305 0.000 1.243 83 I HN 0.607 nan 8.210 nan 0.000 0.425 84 C N 5.808 124.463 119.300 -1.074 0.000 2.322 84 C HA 0.803 5.259 4.460 -0.006 0.000 0.324 84 C C -0.220 174.330 174.990 -0.733 0.000 1.284 84 C CA -0.194 57.917 59.018 -1.513 0.000 1.606 84 C CB 0.810 27.487 27.740 -1.773 0.000 2.251 84 C HN 0.725 nan 8.230 nan 0.000 0.502 85 V N 5.859 125.439 119.914 -0.557 0.000 2.769 85 V HA 0.985 5.102 4.120 -0.006 0.000 0.312 85 V C -0.207 175.897 176.094 0.017 0.000 1.061 85 V CA 0.324 62.525 62.300 -0.166 0.000 0.931 85 V CB 1.991 33.748 31.823 -0.110 0.000 1.010 85 V HN 1.408 nan 8.190 nan 0.000 0.433 86 A N 5.212 128.112 122.820 0.134 0.000 2.589 86 A HA 0.664 4.980 4.320 -0.006 0.000 0.296 86 A C -0.965 176.714 177.584 0.159 0.000 1.062 86 A CA -0.609 51.496 52.037 0.115 0.000 0.686 86 A CB 1.274 20.298 19.000 0.039 0.000 1.282 86 A HN 0.806 nan 8.150 nan 0.000 0.404 87 I N 3.113 123.734 120.570 0.085 0.000 2.352 87 I HA 0.140 4.306 4.170 -0.006 0.000 0.303 87 I C -0.217 175.989 176.117 0.148 0.000 1.194 87 I CA 0.211 61.599 61.300 0.147 0.000 1.518 87 I CB -0.774 37.262 38.000 0.061 0.000 1.489 87 I HN 0.405 nan 8.210 nan 0.000 0.702 88 N N 3.660 122.489 118.700 0.216 0.000 2.396 88 N HA 0.194 4.930 4.740 -0.006 0.000 0.275 88 N C -1.254 174.419 175.510 0.271 0.000 1.218 88 N CA -0.686 52.476 53.050 0.187 0.000 0.812 88 N CB 2.257 40.810 38.487 0.109 0.000 1.592 88 N HN 0.378 nan 8.380 nan 0.000 0.480 89 D N -0.336 120.189 120.400 0.208 0.000 2.382 89 D HA 0.135 4.771 4.640 -0.006 0.000 0.240 89 D C -1.526 174.801 176.300 0.045 0.000 1.146 89 D CA -0.929 53.144 54.000 0.122 0.000 0.897 89 D CB 0.844 41.715 40.800 0.118 0.000 1.197 89 D HN 0.230 nan 8.370 nan 0.000 0.432 90 P HA -0.203 nan 4.420 nan 0.000 0.225 90 P C 0.497 177.604 177.300 -0.321 0.000 1.148 90 P CA 1.219 64.193 63.100 -0.211 0.000 0.779 90 P CB -0.102 31.439 31.700 -0.266 0.000 0.780 91 Y N 0.130 120.491 120.300 0.101 0.000 2.337 91 Y HA -0.011 4.537 4.550 -0.003 0.000 0.293 91 Y C 2.676 178.640 175.900 0.107 0.000 1.123 91 Y CA 1.223 59.369 58.100 0.077 0.000 1.201 91 Y CB -1.729 36.763 38.460 0.054 0.000 1.011 91 Y HN -0.078 nan 8.280 nan 0.000 0.545 92 T N -0.607 114.082 114.554 0.226 0.000 2.896 92 T HA -0.076 4.271 4.350 -0.006 0.000 0.263 92 T C 2.133 176.949 174.700 0.194 0.000 1.050 92 T CA 1.136 63.380 62.100 0.241 0.000 1.140 92 T CB -0.538 68.466 68.868 0.228 0.000 0.877 92 T HN 0.092 nan 8.240 nan 0.000 0.457 93 V N 2.936 122.945 119.914 0.159 0.000 2.392 93 V HA -0.197 3.920 4.120 -0.006 0.000 0.249 93 V C 2.526 178.701 176.094 0.135 0.000 1.059 93 V CA 1.588 64.018 62.300 0.216 0.000 1.051 93 V CB -0.634 31.323 31.823 0.223 0.000 0.658 93 V HN 0.582 nan 8.190 nan 0.000 0.455 94 N N 0.464 119.199 118.700 0.058 0.000 2.135 94 N HA -0.149 4.588 4.740 -0.006 0.000 0.186 94 N C 1.950 177.447 175.510 -0.022 0.000 1.027 94 N CA 1.534 54.562 53.050 -0.036 0.000 0.849 94 N CB 0.002 38.486 38.487 -0.004 0.000 1.002 94 N HN 0.427 nan 8.380 nan 0.000 0.425 95 A N 0.644 123.524 122.820 0.101 0.000 1.892 95 A HA -0.208 4.109 4.320 -0.006 0.000 0.218 95 A C 2.032 179.703 177.584 0.145 0.000 1.188 95 A CA 1.603 53.736 52.037 0.160 0.000 0.631 95 A CB -1.492 17.683 19.000 0.291 0.000 0.822 95 A HN 0.691 nan 8.150 nan 0.000 0.447 96 W N 0.600 121.801 121.300 -0.166 0.000 2.358 96 W HA -0.073 4.584 4.660 -0.005 0.000 0.303 96 W C 2.448 178.746 176.519 -0.368 0.000 1.208 96 W CA 1.874 58.950 57.345 -0.447 0.000 1.274 96 W CB -0.445 28.566 29.460 -0.748 0.000 1.138 96 W HN 0.363 nan 8.180 nan 0.000 0.515 97 A N 0.278 122.762 122.820 -0.560 0.000 1.933 97 A HA -0.207 4.110 4.320 -0.006 0.000 0.218 97 A C 1.925 179.116 177.584 -0.655 0.000 1.175 97 A CA 1.890 53.275 52.037 -1.087 0.000 0.628 97 A CB -0.702 17.453 19.000 -1.409 0.000 0.814 97 A HN 0.337 nan 8.150 nan 0.000 0.444 98 E N -0.060 119.921 120.200 -0.365 0.000 2.028 98 E HA -0.196 4.151 4.350 -0.006 0.000 0.191 98 E C 1.989 178.485 176.600 -0.173 0.000 0.988 98 E CA 1.529 57.800 56.400 -0.215 0.000 0.799 98 E CB -0.379 29.258 29.700 -0.105 0.000 0.755 98 E HN 0.552 nan 8.360 nan 0.000 0.447 99 K N 1.664 121.988 120.400 -0.126 0.000 2.089 99 K HA -0.153 4.164 4.320 -0.006 0.000 0.210 99 K C 1.970 178.501 176.600 -0.114 0.000 1.048 99 K CA 1.434 57.693 56.287 -0.046 0.000 0.926 99 K CB -0.461 32.099 32.500 0.100 0.000 0.714 99 K HN 0.325 nan 8.250 nan 0.000 0.448 100 I N -1.751 118.652 120.570 -0.278 0.000 3.858 100 I HA 0.195 4.362 4.170 -0.006 0.000 0.325 100 I C -0.686 175.296 176.117 -0.224 0.000 1.403 100 I CA -0.315 60.830 61.300 -0.257 0.000 1.169 100 I CB -0.505 37.250 38.000 -0.410 0.000 1.077 100 I HN 0.075 nan 8.210 nan 0.000 0.403 101 Q N 1.500 121.182 119.800 -0.196 0.000 2.388 101 Q HA -0.249 4.088 4.340 -0.006 0.000 0.346 101 Q C 1.145 177.060 176.000 -0.143 0.000 1.319 101 Q CA 0.712 56.428 55.803 -0.145 0.000 1.023 101 Q CB -0.812 27.884 28.738 -0.070 0.000 1.247 101 Q HN 0.846 nan 8.270 nan 0.000 0.411 102 A N -0.525 122.150 122.820 -0.240 0.000 2.252 102 A HA 0.088 4.404 4.320 -0.006 0.000 0.213 102 A C 0.680 178.271 177.584 0.012 0.000 1.188 102 A CA 0.047 52.022 52.037 -0.103 0.000 0.863 102 A CB 0.441 19.406 19.000 -0.059 0.000 0.893 102 A HN 0.272 nan 8.150 nan 0.000 0.495 103 K N 0.229 120.522 120.400 -0.179 0.000 2.202 103 K HA 0.147 4.463 4.320 -0.006 0.000 0.238 103 K C 0.844 177.448 176.600 0.006 0.000 1.070 103 K CA 0.508 56.754 56.287 -0.068 0.000 0.859 103 K CB 0.138 32.538 32.500 -0.167 0.000 1.140 103 K HN 0.324 nan 8.250 nan 0.000 0.515 104 D N -1.807 118.597 120.400 0.007 0.000 2.729 104 D HA -0.321 4.316 4.640 -0.006 0.000 0.190 104 D C 0.616 176.931 176.300 0.025 0.000 1.089 104 D CA 2.143 56.146 54.000 0.005 0.000 1.041 104 D CB -1.056 39.739 40.800 -0.009 0.000 1.112 104 D HN 0.493 nan 8.370 nan 0.000 0.413 105 A N -0.049 122.802 122.820 0.051 0.000 1.984 105 A HA 0.557 4.873 4.320 -0.006 0.000 0.203 105 A C 1.165 178.781 177.584 0.054 0.000 1.292 105 A CA 0.716 52.789 52.037 0.059 0.000 0.782 105 A CB 0.545 19.588 19.000 0.070 0.000 0.924 105 A HN 0.328 nan 8.150 nan 0.000 0.475 106 I N 0.643 121.267 120.570 0.091 0.000 2.509 106 I HA 0.256 4.423 4.170 -0.006 0.000 0.293 106 I C -1.007 175.112 176.117 0.003 0.000 1.020 106 I CA -0.531 60.763 61.300 -0.011 0.000 1.088 106 I CB 2.224 40.160 38.000 -0.107 0.000 1.267 106 I HN 0.169 nan 8.210 nan 0.000 0.430 107 E N 5.244 125.370 120.200 -0.123 0.000 2.180 107 E HA 0.276 4.623 4.350 -0.006 0.000 0.283 107 E C -1.323 175.141 176.600 -0.228 0.000 1.061 107 E CA -0.247 56.088 56.400 -0.108 0.000 0.861 107 E CB 0.702 30.349 29.700 -0.087 0.000 1.056 107 E HN 0.223 nan 8.360 nan 0.000 0.407 108 F N 2.772 122.573 119.950 -0.249 0.000 2.404 108 F HA 0.321 4.844 4.527 -0.006 0.000 0.345 108 F C -0.180 175.451 175.800 -0.282 0.000 1.110 108 F CA -0.327 57.552 58.000 -0.201 0.000 1.130 108 F CB 0.502 39.413 39.000 -0.148 0.000 1.129 108 F HN 0.370 nan 8.300 nan 0.000 0.500 109 Y N 0.387 120.625 120.300 -0.104 0.000 2.570 109 Y HA 0.696 5.243 4.550 -0.006 0.000 0.345 109 Y C 0.528 176.376 175.900 -0.087 0.000 1.014 109 Y CA -1.202 56.807 58.100 -0.152 0.000 1.063 109 Y CB 2.068 40.331 38.460 -0.328 0.000 1.272 109 Y HN 0.652 nan 8.280 nan 0.000 0.477 110 G N -0.212 108.641 108.800 0.089 0.000 2.537 110 G HA2 0.456 4.412 3.960 -0.006 0.000 0.323 110 G HA3 0.456 4.412 3.960 -0.006 0.000 0.323 110 G C -1.531 173.323 174.900 -0.077 0.000 1.207 110 G CA -0.491 44.752 45.100 0.238 0.000 0.976 110 G HN 0.540 nan 8.290 nan 0.000 0.487 111 D N -0.290 120.399 120.400 0.480 0.000 3.118 111 D HA 0.092 4.729 4.640 -0.006 0.000 0.286 111 D C 1.074 177.849 176.300 0.792 0.000 1.255 111 D CA -0.742 53.608 54.000 0.583 0.000 0.748 111 D CB -0.218 40.794 40.800 0.354 0.000 1.332 111 D HN 0.171 nan 8.370 nan 0.000 0.575 112 F N 0.191 120.694 119.950 0.922 0.000 2.192 112 F HA -0.061 4.462 4.527 -0.007 0.000 0.301 112 F C 1.346 177.286 175.800 0.233 0.000 1.079 112 F CA 1.119 59.300 58.000 0.301 0.000 1.303 112 F CB -0.448 38.533 39.000 -0.032 0.000 1.024 112 F HN -0.018 nan 8.300 nan 0.000 0.494 113 D N 0.602 120.602 120.400 -0.667 0.000 2.117 113 D HA 0.013 4.650 4.640 -0.006 0.000 0.198 113 D C 2.376 178.621 176.300 -0.092 0.000 0.982 113 D CA 2.064 55.751 54.000 -0.521 0.000 0.828 113 D CB -0.797 39.825 40.800 -0.296 0.000 0.967 113 D HN 0.555 nan 8.370 nan 0.000 0.464 114 G N -0.280 108.578 108.800 0.097 0.000 2.176 114 G HA2 -0.341 3.616 3.960 -0.006 0.000 0.253 114 G HA3 -0.341 3.616 3.960 -0.006 0.000 0.253 114 G C 1.290 176.280 174.900 0.151 0.000 0.979 114 G CA 1.281 46.475 45.100 0.157 0.000 0.641 114 G HN 0.441 nan 8.290 nan 0.000 0.530 115 S N -0.430 115.342 115.700 0.120 0.000 2.382 115 S HA -0.018 4.449 4.470 -0.006 0.000 0.228 115 S C 1.969 176.630 174.600 0.101 0.000 1.027 115 S CA 1.679 59.932 58.200 0.088 0.000 0.991 115 S CB -0.387 62.867 63.200 0.089 0.000 0.823 115 S HN 1.006 nan 8.310 nan 0.000 0.469 116 F N 3.022 122.976 119.950 0.007 0.000 2.069 116 F HA -0.087 4.436 4.527 -0.007 0.000 0.298 116 F C 2.259 177.964 175.800 -0.160 0.000 1.113 116 F CA 1.941 59.880 58.000 -0.102 0.000 1.214 116 F CB -0.886 38.012 39.000 -0.169 0.000 0.978 116 F HN 0.236 nan 8.300 nan 0.000 0.474 117 H N -0.545 118.482 119.070 -0.072 0.000 2.423 117 H HA -0.060 4.493 4.556 -0.006 0.000 0.297 117 H C 2.207 177.390 175.328 -0.241 0.000 1.075 117 H CA 1.607 57.519 56.048 -0.227 0.000 1.342 117 H CB -0.265 29.478 29.762 -0.031 0.000 1.395 117 H HN 0.236 nan 8.280 nan 0.000 0.530 118 K N 0.626 121.006 120.400 -0.033 0.000 2.097 118 K HA -0.140 4.177 4.320 -0.006 0.000 0.206 118 K C 2.195 178.712 176.600 -0.138 0.000 1.049 118 K CA 1.397 57.645 56.287 -0.066 0.000 0.933 118 K CB 0.037 32.521 32.500 -0.028 0.000 0.717 118 K HN 0.379 nan 8.250 nan 0.000 0.442 119 S N 0.125 115.709 115.700 -0.193 0.000 2.481 119 S HA -0.047 4.419 4.470 -0.006 0.000 0.231 119 S C 1.571 175.994 174.600 -0.294 0.000 0.996 119 S CA 0.617 58.685 58.200 -0.220 0.000 0.942 119 S CB -0.133 62.933 63.200 -0.222 0.000 0.768 119 S HN 0.322 nan 8.310 nan 0.000 0.520 120 L N 0.396 121.381 121.223 -0.397 0.000 2.693 120 L HA 0.377 4.714 4.340 -0.006 0.000 0.235 120 L C 0.142 176.813 176.870 -0.330 0.000 1.127 120 L CA -0.040 54.539 54.840 -0.434 0.000 0.914 120 L CB -0.484 41.164 42.059 -0.685 0.000 1.193 120 L HN 0.221 nan 8.230 nan 0.000 0.502 121 E N 0.877 120.932 120.200 -0.242 0.000 2.389 121 E HA -0.212 4.135 4.350 -0.006 0.000 0.243 121 E C 0.254 176.746 176.600 -0.180 0.000 1.154 121 E CA 0.191 56.489 56.400 -0.170 0.000 0.723 121 E CB -1.432 28.182 29.700 -0.143 0.000 1.261 121 E HN 0.485 nan 8.360 nan 0.000 0.390 122 L N 0.677 121.782 121.223 -0.197 0.000 3.062 122 L HA 0.142 4.478 4.340 -0.006 0.000 0.255 122 L C 0.825 177.661 176.870 -0.056 0.000 1.274 122 L CA 0.121 54.849 54.840 -0.187 0.000 1.047 122 L CB 0.226 42.038 42.059 -0.411 0.000 1.402 122 L HN 0.126 nan 8.230 nan 0.000 0.550 123 T N -3.499 111.029 114.554 -0.043 0.000 2.895 123 T HA 0.541 4.887 4.350 -0.006 0.000 0.283 123 T C -0.142 174.542 174.700 -0.026 0.000 1.014 123 T CA -0.541 61.542 62.100 -0.029 0.000 1.037 123 T CB 2.699 71.558 68.868 -0.015 0.000 1.006 123 T HN -0.012 nan 8.240 nan 0.000 0.468 124 T N 0.894 115.438 114.554 -0.017 0.000 2.903 124 T HA 0.377 4.723 4.350 -0.006 0.000 0.299 124 T C -1.706 172.992 174.700 -0.004 0.000 1.093 124 T CA -0.691 61.405 62.100 -0.007 0.000 1.002 124 T CB 1.814 70.685 68.868 0.004 0.000 1.127 124 T HN 0.763 nan 8.240 nan 0.000 0.488 125 D N 3.338 123.737 120.400 -0.001 0.000 2.339 125 D HA 0.244 4.880 4.640 -0.006 0.000 0.241 125 D C 0.275 176.578 176.300 0.006 0.000 1.183 125 D CA -0.210 53.791 54.000 0.002 0.000 0.859 125 D CB 0.323 41.123 40.800 0.001 0.000 1.067 125 D HN 0.479 nan 8.370 nan 0.000 0.484 126 L N 3.233 124.460 121.223 0.007 0.000 3.094 126 L HA 0.152 4.488 4.340 -0.006 0.000 0.254 126 L C 1.548 178.424 176.870 0.011 0.000 1.298 126 L CA -0.247 54.599 54.840 0.010 0.000 1.050 126 L CB 0.209 42.275 42.059 0.011 0.000 1.420 126 L HN 0.226 nan 8.230 nan 0.000 0.548 127 S N 0.673 116.379 115.700 0.009 0.000 2.447 127 S HA -0.099 4.367 4.470 -0.006 0.000 0.233 127 S C 2.221 176.827 174.600 0.010 0.000 1.006 127 S CA 1.156 59.362 58.200 0.010 0.000 0.957 127 S CB 0.188 63.393 63.200 0.008 0.000 0.773 127 S HN 0.608 nan 8.310 nan 0.000 0.507 128 A N 1.370 124.197 122.820 0.010 0.000 1.969 128 A HA 0.132 4.449 4.320 -0.006 0.000 0.218 128 A C 2.126 179.718 177.584 0.012 0.000 1.169 128 A CA 1.422 53.465 52.037 0.011 0.000 0.635 128 A CB -0.925 18.081 19.000 0.011 0.000 0.810 128 A HN 0.508 nan 8.150 nan 0.000 0.445 129 G N -1.477 107.331 108.800 0.014 0.000 2.985 129 G HA2 0.335 4.292 3.960 -0.006 0.000 0.209 129 G HA3 0.335 4.292 3.960 -0.006 0.000 0.209 129 G C 0.640 175.549 174.900 0.015 0.000 1.165 129 G CA 0.440 45.549 45.100 0.015 0.000 0.776 129 G HN 0.670 nan 8.290 nan 0.000 0.541 130 L N -1.937 119.294 121.223 0.013 0.000 4.613 130 L HA -0.139 4.197 4.340 -0.006 0.000 0.409 130 L C -0.127 176.751 176.870 0.015 0.000 1.100 130 L CA 0.007 54.855 54.840 0.013 0.000 1.029 130 L CB -1.959 40.108 42.059 0.013 0.000 2.137 130 L HN 0.148 nan 8.230 nan 0.000 0.713 131 L N -0.601 120.631 121.223 0.014 0.000 2.334 131 L HA 0.736 5.072 4.340 -0.006 0.000 0.273 131 L C 1.405 178.284 176.870 0.015 0.000 1.013 131 L CA -0.050 54.799 54.840 0.015 0.000 0.816 131 L CB 1.493 43.558 42.059 0.010 0.000 1.278 131 L HN 0.038 nan 8.230 nan 0.000 0.431 132 G N 2.060 110.871 108.800 0.019 0.000 2.608 132 G HA2 0.169 4.126 3.960 -0.006 0.000 0.212 132 G HA3 0.169 4.126 3.960 -0.006 0.000 0.212 132 G C 0.238 175.145 174.900 0.012 0.000 1.572 132 G CA -0.600 44.511 45.100 0.017 0.000 1.064 132 G HN 0.324 nan 8.290 nan 0.000 0.556 133 I N 1.658 122.235 120.570 0.011 0.000 2.517 133 I HA 0.287 4.454 4.170 -0.006 0.000 0.285 133 I C 0.592 176.709 176.117 -0.000 0.000 1.106 133 I CA 0.220 61.523 61.300 0.004 0.000 1.402 133 I CB 0.316 38.318 38.000 0.004 0.000 1.399 133 I HN 0.321 nan 8.210 nan 0.000 0.535 134 R N 3.633 124.126 120.500 -0.012 0.000 3.018 134 R HA 0.533 4.870 4.340 -0.006 0.000 0.243 134 R C -0.133 176.122 176.300 -0.075 0.000 1.315 134 R CA -0.729 55.350 56.100 -0.036 0.000 1.039 134 R CB 1.221 31.508 30.300 -0.022 0.000 1.315 134 R HN 0.635 nan 8.270 nan 0.000 0.492 135 S N -0.289 115.320 115.700 -0.152 0.000 2.672 135 S HA 0.314 4.780 4.470 -0.006 0.000 0.276 135 S C 0.026 174.638 174.600 0.020 0.000 1.207 135 S CA -0.691 57.391 58.200 -0.197 0.000 1.002 135 S CB 1.253 64.073 63.200 -0.633 0.000 0.998 135 S HN 0.361 nan 8.310 nan 0.000 0.542 136 E N 0.439 120.706 120.200 0.111 0.000 2.351 136 E HA 0.209 4.555 4.350 -0.006 0.000 0.255 136 E C -0.168 176.648 176.600 0.361 0.000 1.188 136 E CA -0.640 55.865 56.400 0.174 0.000 0.940 136 E CB 0.545 30.322 29.700 0.127 0.000 1.094 136 E HN 0.626 nan 8.360 nan 0.000 0.474 137 R N 1.878 122.560 120.500 0.304 0.000 2.202 137 R HA 0.162 4.498 4.340 -0.006 0.000 0.334 137 R C -0.957 175.612 176.300 0.449 0.000 1.036 137 R CA -0.364 55.944 56.100 0.347 0.000 0.878 137 R CB 0.425 30.837 30.300 0.186 0.000 1.067 137 R HN 0.479 nan 8.270 nan 0.000 0.457 138 W N 1.801 123.255 121.300 0.256 0.000 3.038 138 W HA 0.611 5.267 4.660 -0.007 0.000 0.347 138 W C -1.738 174.975 176.519 0.323 0.000 1.219 138 W CA -1.205 56.282 57.345 0.237 0.000 1.142 138 W CB 0.693 30.259 29.460 0.177 0.000 1.484 138 W HN 0.596 nan 8.180 nan 0.000 0.586 139 S N 0.674 116.574 115.700 0.334 0.000 2.550 139 S HA 0.891 5.357 4.470 -0.006 0.000 0.270 139 S C -1.249 173.547 174.600 0.327 0.000 1.145 139 S CA -0.332 57.963 58.200 0.158 0.000 0.852 139 S CB 1.712 65.093 63.200 0.301 0.000 1.119 139 S HN 1.668 nan 8.310 nan 0.000 0.465 140 A N 1.023 123.999 122.820 0.260 0.000 2.605 140 A HA 0.691 5.007 4.320 -0.006 0.000 0.294 140 A C -2.209 175.579 177.584 0.341 0.000 1.062 140 A CA -0.679 51.569 52.037 0.353 0.000 0.682 140 A CB 1.104 20.397 19.000 0.489 0.000 1.278 140 A HN 1.483 nan 8.150 nan 0.000 0.410 141 Y N 1.807 122.216 120.300 0.182 0.000 2.334 141 Y HA 0.606 5.152 4.550 -0.006 0.000 0.336 141 Y C -1.078 174.912 175.900 0.150 0.000 0.960 141 Y CA -1.121 57.074 58.100 0.159 0.000 1.164 141 Y CB 1.455 40.007 38.460 0.152 0.000 1.155 141 Y HN 0.521 nan 8.280 nan 0.000 0.478 142 V N 7.191 127.042 119.914 -0.105 0.000 2.444 142 V HA 0.448 4.564 4.120 -0.006 0.000 0.294 142 V C -0.757 175.191 176.094 -0.244 0.000 1.022 142 V CA -1.018 61.206 62.300 -0.126 0.000 0.850 142 V CB 1.450 33.328 31.823 0.091 0.000 0.992 142 V HN 0.549 nan 8.190 nan 0.000 0.426 143 V N 3.580 123.326 119.914 -0.280 0.000 2.347 143 V HA 0.371 4.488 4.120 -0.006 0.000 0.280 143 V C 0.506 176.556 176.094 -0.073 0.000 1.021 143 V CA -0.273 61.903 62.300 -0.206 0.000 0.847 143 V CB 1.055 32.743 31.823 -0.225 0.000 0.990 143 V HN 1.091 nan 8.190 nan 0.000 0.444 144 D N 4.541 124.932 120.400 -0.014 0.000 2.686 144 D HA -0.193 4.444 4.640 -0.006 0.000 0.235 144 D C 1.284 177.589 176.300 0.009 0.000 1.160 144 D CA 1.948 55.956 54.000 0.014 0.000 0.645 144 D CB -1.036 39.763 40.800 -0.002 0.000 1.039 144 D HN 1.412 nan 8.370 nan 0.000 0.423 145 G N -0.547 108.270 108.800 0.028 0.000 2.205 145 G HA2 -0.358 3.598 3.960 -0.006 0.000 0.261 145 G HA3 -0.358 3.598 3.960 -0.006 0.000 0.261 145 G C 0.351 175.171 174.900 -0.133 0.000 0.980 145 G CA 0.603 45.659 45.100 -0.074 0.000 0.632 145 G HN 0.595 nan 8.290 nan 0.000 0.533 146 K N 0.579 120.922 120.400 -0.095 0.000 2.183 146 K HA 0.540 4.856 4.320 -0.006 0.000 0.274 146 K C 0.134 176.677 176.600 -0.096 0.000 1.009 146 K CA -0.734 55.496 56.287 -0.094 0.000 0.888 146 K CB 2.579 35.040 32.500 -0.065 0.000 1.078 146 K HN 0.011 nan 8.250 nan 0.000 0.459 147 V N 5.389 125.255 119.914 -0.080 0.000 2.397 147 V HA -0.003 4.114 4.120 -0.006 0.000 0.262 147 V C 1.073 177.168 176.094 0.001 0.000 1.047 147 V CA 0.139 62.418 62.300 -0.035 0.000 1.003 147 V CB 0.330 32.137 31.823 -0.027 0.000 1.037 147 V HN 0.659 nan 8.190 nan 0.000 0.480 148 K N 3.374 123.785 120.400 0.018 0.000 2.262 148 K HA 0.326 4.643 4.320 -0.006 0.000 0.200 148 K C 0.632 177.320 176.600 0.147 0.000 1.049 148 K CA 0.768 57.102 56.287 0.079 0.000 0.979 148 K CB 0.535 33.098 32.500 0.105 0.000 0.773 148 K HN 0.689 nan 8.250 nan 0.000 0.474 149 A N 1.066 124.000 122.820 0.191 0.000 2.459 149 A HA 0.602 4.919 4.320 -0.006 0.000 0.296 149 A C -1.764 175.943 177.584 0.204 0.000 1.039 149 A CA -0.730 51.425 52.037 0.197 0.000 0.698 149 A CB 1.324 20.470 19.000 0.243 0.000 1.261 149 A HN 0.084 nan 8.150 nan 0.000 0.405 150 L N 2.232 123.557 121.223 0.170 0.000 2.408 150 L HA 0.696 5.032 4.340 -0.006 0.000 0.268 150 L C -1.507 175.476 176.870 0.188 0.000 0.986 150 L CA -0.339 54.618 54.840 0.195 0.000 0.820 150 L CB 2.030 44.163 42.059 0.124 0.000 1.303 150 L HN 0.670 nan 8.230 nan 0.000 0.411 151 N N 4.323 123.174 118.700 0.253 0.000 2.461 151 N HA 0.528 5.264 4.740 -0.006 0.000 0.284 151 N C -1.636 174.037 175.510 0.272 0.000 1.049 151 N CA -0.301 52.881 53.050 0.219 0.000 0.889 151 N CB 2.715 41.328 38.487 0.209 0.000 1.365 151 N HN 0.334 nan 8.380 nan 0.000 0.499 152 V N 2.002 122.033 119.914 0.196 0.000 2.407 152 V HA 0.208 4.324 4.120 -0.006 0.000 0.291 152 V C 0.232 176.410 176.094 0.139 0.000 1.018 152 V CA -0.873 61.548 62.300 0.200 0.000 0.842 152 V CB 1.848 33.742 31.823 0.119 0.000 0.996 152 V HN 0.438 nan 8.190 nan 0.000 0.426 153 E N 2.704 122.992 120.200 0.146 0.000 2.437 153 E HA -0.040 4.306 4.350 -0.006 0.000 0.263 153 E C 1.040 177.682 176.600 0.070 0.000 1.030 153 E CA 0.195 56.649 56.400 0.090 0.000 0.934 153 E CB 1.119 30.864 29.700 0.075 0.000 0.943 153 E HN 0.830 nan 8.360 nan 0.000 0.444 154 E N 1.189 121.418 120.200 0.049 0.000 2.152 154 E HA -0.098 4.248 4.350 -0.006 0.000 0.192 154 E C 0.079 176.700 176.600 0.035 0.000 0.983 154 E CA 0.476 56.898 56.400 0.037 0.000 0.818 154 E CB 0.362 30.079 29.700 0.028 0.000 0.758 154 E HN 0.213 nan 8.360 nan 0.000 0.467 155 S N -0.091 115.631 115.700 0.037 0.000 2.594 155 S HA 0.276 4.743 4.470 -0.006 0.000 0.296 155 S C -2.114 172.512 174.600 0.043 0.000 1.124 155 S CA -1.750 56.471 58.200 0.035 0.000 1.011 155 S CB 1.681 64.897 63.200 0.027 0.000 1.016 155 S HN -0.056 nan 8.310 nan 0.000 0.485 156 P HA -0.136 nan 4.420 nan 0.000 0.219 156 P C 1.065 178.397 177.300 0.053 0.000 1.144 156 P CA 1.217 64.355 63.100 0.064 0.000 0.806 156 P CB -0.154 31.583 31.700 0.061 0.000 0.771 157 S N -2.769 112.955 115.700 0.041 0.000 2.558 157 S HA 0.047 4.513 4.470 -0.006 0.000 0.217 157 S C 0.610 175.225 174.600 0.025 0.000 0.975 157 S CA -0.231 57.992 58.200 0.037 0.000 0.912 157 S CB -0.481 62.740 63.200 0.035 0.000 0.776 157 S HN -0.002 nan 8.310 nan 0.000 0.526 158 D N 1.313 121.723 120.400 0.016 0.000 2.225 158 D HA 0.453 5.090 4.640 -0.006 0.000 0.249 158 D C -0.435 175.844 176.300 -0.035 0.000 1.052 158 D CA -0.403 53.598 54.000 0.001 0.000 0.909 158 D CB 1.916 42.722 40.800 0.010 0.000 1.186 158 D HN 0.006 nan 8.370 nan 0.000 0.431 159 V N 2.812 122.696 119.914 -0.051 0.000 2.572 159 V HA 0.135 4.251 4.120 -0.006 0.000 0.274 159 V C 1.140 177.199 176.094 -0.058 0.000 1.075 159 V CA -0.324 61.906 62.300 -0.116 0.000 1.237 159 V CB 0.236 31.982 31.823 -0.129 0.000 1.517 159 V HN 0.416 nan 8.190 nan 0.000 0.616 160 K N 0.943 121.327 120.400 -0.027 0.000 2.202 160 K HA 0.078 4.395 4.320 -0.006 0.000 0.201 160 K C 1.607 178.211 176.600 0.008 0.000 1.051 160 K CA 1.383 57.666 56.287 -0.005 0.000 0.977 160 K CB 0.493 32.997 32.500 0.006 0.000 0.792 160 K HN 0.545 nan 8.250 nan 0.000 0.469 161 V N -2.038 117.891 119.914 0.025 0.000 3.604 161 V HA 0.121 4.237 4.120 -0.006 0.000 0.277 161 V C 1.346 177.497 176.094 0.095 0.000 1.399 161 V CA 0.417 62.750 62.300 0.055 0.000 1.034 161 V CB 0.736 32.601 31.823 0.070 0.000 0.824 161 V HN 0.159 nan 8.190 nan 0.000 0.439 162 S N 0.592 116.349 115.700 0.096 0.000 2.577 162 S HA 0.408 4.874 4.470 -0.006 0.000 0.219 162 S C 1.167 175.938 174.600 0.285 0.000 0.962 162 S CA 0.327 58.652 58.200 0.209 0.000 0.921 162 S CB -0.269 63.077 63.200 0.242 0.000 0.789 162 S HN 0.919 nan 8.310 nan 0.000 0.497 163 G N 0.577 109.440 108.800 0.106 0.000 2.636 163 G HA2 0.491 4.448 3.960 -0.006 0.000 0.246 163 G HA3 0.491 4.448 3.960 -0.006 0.000 0.246 163 G C 1.045 175.830 174.900 -0.192 0.000 1.216 163 G CA -0.271 44.843 45.100 0.022 0.000 0.854 163 G HN 0.427 nan 8.290 nan 0.000 0.572 164 A N 0.572 122.945 122.820 -0.746 0.000 1.902 164 A HA -0.055 4.262 4.320 -0.006 0.000 0.217 164 A C 2.181 179.561 177.584 -0.339 0.000 1.181 164 A CA 2.188 53.606 52.037 -1.032 0.000 0.623 164 A CB -0.470 17.774 19.000 -1.261 0.000 0.818 164 A HN 0.667 nan 8.150 nan 0.000 0.443 165 E N -0.167 119.875 120.200 -0.262 0.000 2.070 165 E HA -0.145 4.201 4.350 -0.006 0.000 0.197 165 E C 1.998 178.529 176.600 -0.116 0.000 1.004 165 E CA 1.967 58.263 56.400 -0.173 0.000 0.805 165 E CB -0.948 28.679 29.700 -0.122 0.000 0.744 165 E HN 0.571 nan 8.360 nan 0.000 0.451 166 T N 0.940 115.455 114.554 -0.066 0.000 2.614 166 T HA -0.136 4.211 4.350 -0.006 0.000 0.263 166 T C 1.912 176.621 174.700 0.016 0.000 1.055 166 T CA 1.174 63.266 62.100 -0.013 0.000 1.162 166 T CB -0.452 68.430 68.868 0.024 0.000 0.863 166 T HN 0.092 nan 8.240 nan 0.000 0.414 167 I N 1.230 121.850 120.570 0.082 0.000 2.248 167 I HA -0.139 4.028 4.170 -0.006 0.000 0.248 167 I C 2.003 178.171 176.117 0.086 0.000 1.107 167 I CA 0.998 62.389 61.300 0.152 0.000 1.373 167 I CB -0.433 37.751 38.000 0.306 0.000 1.055 167 I HN 0.120 nan 8.210 nan 0.000 0.418 168 L N 0.817 122.038 121.223 -0.003 0.000 2.046 168 L HA -0.029 4.307 4.340 -0.006 0.000 0.208 168 L C 2.295 179.059 176.870 -0.177 0.000 1.077 168 L CA 2.211 56.915 54.840 -0.228 0.000 0.747 168 L CB -1.621 40.141 42.059 -0.495 0.000 0.896 168 L HN 0.311 nan 8.230 nan 0.000 0.432 169 G N -1.843 106.887 108.800 -0.117 0.000 2.776 169 G HA2 -0.148 3.808 3.960 -0.006 0.000 0.209 169 G HA3 -0.148 3.808 3.960 -0.006 0.000 0.209 169 G C 1.262 176.128 174.900 -0.057 0.000 1.145 169 G CA 0.433 45.481 45.100 -0.087 0.000 0.791 169 G HN 0.581 nan 8.290 nan 0.000 0.530 170 Q N -0.679 119.092 119.800 -0.048 0.000 2.352 170 Q HA 0.308 4.644 4.340 -0.006 0.000 0.212 170 Q C 0.848 176.808 176.000 -0.067 0.000 0.888 170 Q CA -0.264 55.529 55.803 -0.017 0.000 0.934 170 Q CB 0.798 29.562 28.738 0.043 0.000 1.093 170 Q HN 0.433 nan 8.270 nan 0.000 0.523 171 I N 0.000 120.453 120.570 -0.195 0.000 2.984 171 I HA 0.000 4.166 4.170 -0.006 0.000 0.288 171 I CA 0.000 61.075 61.300 -0.375 0.000 1.566 171 I CB 0.000 37.656 38.000 -0.573 0.000 1.214 171 I HN 0.000 nan 8.210 nan 0.000 0.494