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 1ude_1_A DATA FIRST_RESID 4 DATA SEQUENCE FHDLEPGPNV PEVVYALIEI PKGSRNKYEL DKETGLLKLD RVLYTPFHYP DATA SEQUENCE VDYGIIPRTW YEDGDPFDIM VIMREPTYPL TIIEARPIGL FKMIDSGDKD DATA SEQUENCE YKVLAVPVED PYFKDWKDIS DVPKAFLDEI AHFFKRYKEL EXGKEIIVEG DATA SEQUENCE WEGAEAAKRE ILRAIEMYK 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 4 F HA 0.000 nan 4.527 nan 0.000 0.279 4 F C 0.000 175.930 175.800 0.217 0.000 0.967 4 F CA 0.000 58.042 58.000 0.070 0.000 1.383 4 F CB 0.000 39.022 39.000 0.037 0.000 1.145 5 H N -0.400 118.778 119.070 0.181 0.000 2.674 5 H HA 0.250 4.805 4.556 -0.002 0.000 0.235 5 H C -0.199 175.183 175.328 0.090 0.000 1.330 5 H CA -0.056 56.068 56.048 0.128 0.000 1.052 5 H CB 0.424 30.285 29.762 0.164 0.000 1.954 5 H HN 0.162 nan 8.280 nan 0.000 0.566 6 D N 0.145 120.634 120.400 0.148 0.000 2.379 6 D HA 0.012 4.651 4.640 -0.002 0.000 0.208 6 D C 0.386 176.714 176.300 0.046 0.000 1.065 6 D CA -0.163 53.887 54.000 0.084 0.000 0.848 6 D CB 1.058 41.881 40.800 0.038 0.000 0.949 6 D HN 0.177 nan 8.370 nan 0.000 0.509 7 L N 1.276 122.522 121.223 0.038 0.000 2.439 7 L HA 0.272 4.610 4.340 -0.002 0.000 0.261 7 L C 0.261 177.147 176.870 0.026 0.000 1.153 7 L CA -0.299 54.560 54.840 0.033 0.000 0.808 7 L CB 0.737 42.806 42.059 0.017 0.000 1.126 7 L HN -0.109 nan 8.230 nan 0.000 0.460 8 E N 3.470 123.730 120.200 0.100 0.000 2.312 8 E HA 0.216 4.565 4.350 -0.002 0.000 0.259 8 E C -1.943 174.682 176.600 0.042 0.000 1.122 8 E CA -1.528 54.900 56.400 0.046 0.000 0.922 8 E CB 0.383 30.111 29.700 0.047 0.000 1.109 8 E HN 0.494 nan 8.360 nan 0.000 0.442 9 P HA -0.075 nan 4.420 nan 0.000 0.226 9 P C -0.008 177.165 177.300 -0.211 0.000 1.146 9 P CA 1.081 64.124 63.100 -0.095 0.000 0.773 9 P CB 0.206 31.855 31.700 -0.085 0.000 0.772 10 G N -2.871 105.646 108.800 -0.471 0.000 2.334 10 G HA2 -0.020 3.938 3.960 -0.002 0.000 0.315 10 G HA3 -0.020 3.938 3.960 -0.002 0.000 0.315 10 G C -2.973 171.411 174.900 -0.860 0.000 1.284 10 G CA -0.782 43.502 45.100 -1.360 0.000 0.985 10 G HN -0.246 nan 8.290 nan 0.000 0.504 11 P HA 0.117 nan 4.420 nan 0.000 0.273 11 P C 0.408 177.600 177.300 -0.180 0.000 1.372 11 P CA 0.636 63.566 63.100 -0.283 0.000 0.736 11 P CB -0.118 31.483 31.700 -0.165 0.000 1.539 12 N N -0.255 118.383 118.700 -0.105 0.000 2.434 12 N HA 0.004 4.743 4.740 -0.002 0.000 0.273 12 N C 0.773 176.238 175.510 -0.074 0.000 1.210 12 N CA -0.030 52.977 53.050 -0.071 0.000 0.992 12 N CB -0.652 37.813 38.487 -0.037 0.000 1.355 12 N HN -0.128 nan 8.380 nan 0.000 0.495 13 V N 2.376 122.238 119.914 -0.088 0.000 2.314 13 V HA -0.364 3.755 4.120 -0.002 0.000 0.256 13 V C -0.409 175.663 176.094 -0.035 0.000 1.090 13 V CA 2.677 64.934 62.300 -0.071 0.000 1.105 13 V CB -1.225 30.572 31.823 -0.043 0.000 0.785 13 V HN 0.617 nan 8.190 nan 0.000 0.464 14 P HA -0.092 nan 4.420 nan 0.000 0.205 14 P C 1.573 178.875 177.300 0.004 0.000 1.203 14 P CA 1.284 64.388 63.100 0.007 0.000 0.926 14 P CB -0.234 31.473 31.700 0.013 0.000 0.767 15 E N -0.672 119.528 120.200 0.001 0.000 2.219 15 E HA -0.073 4.275 4.350 -0.002 0.000 0.198 15 E C 0.247 176.844 176.600 -0.005 0.000 0.998 15 E CA 1.020 57.423 56.400 0.005 0.000 0.818 15 E CB -0.393 29.311 29.700 0.005 0.000 0.741 15 E HN 0.146 nan 8.360 nan 0.000 0.477 16 V N 0.595 120.490 119.914 -0.032 0.000 2.752 16 V HA 0.229 4.348 4.120 -0.002 0.000 0.302 16 V C -0.127 175.902 176.094 -0.110 0.000 1.133 16 V CA -0.831 61.440 62.300 -0.048 0.000 0.919 16 V CB 2.154 33.953 31.823 -0.040 0.000 1.026 16 V HN -0.000 nan 8.190 nan 0.000 0.429 17 V N 1.539 121.395 119.914 -0.097 0.000 3.181 17 V HA 0.698 4.817 4.120 -0.002 0.000 0.314 17 V C -1.106 174.936 176.094 -0.086 0.000 1.173 17 V CA -1.036 61.166 62.300 -0.162 0.000 1.052 17 V CB 2.142 33.918 31.823 -0.079 0.000 1.123 17 V HN 0.666 nan 8.190 nan 0.000 0.454 18 Y N 0.266 120.549 120.300 -0.029 0.000 2.334 18 Y HA 0.763 5.312 4.550 -0.002 0.000 0.328 18 Y C 0.493 176.368 175.900 -0.042 0.000 1.130 18 Y CA -0.459 57.623 58.100 -0.030 0.000 1.163 18 Y CB 1.960 40.402 38.460 -0.030 0.000 1.207 18 Y HN 0.972 nan 8.280 nan 0.000 0.471 19 A N 4.205 127.106 122.820 0.135 0.000 2.310 19 A HA 0.511 4.830 4.320 -0.002 0.000 0.304 19 A C -1.639 175.967 177.584 0.037 0.000 1.231 19 A CA -0.610 51.452 52.037 0.041 0.000 0.799 19 A CB 0.697 19.697 19.000 -0.000 0.000 1.162 19 A HN 0.681 nan 8.150 nan 0.000 0.486 20 L N 5.098 126.345 121.223 0.041 0.000 2.261 20 L HA 0.455 4.794 4.340 -0.002 0.000 0.289 20 L C -0.421 176.474 176.870 0.041 0.000 1.059 20 L CA -0.340 54.533 54.840 0.056 0.000 0.816 20 L CB 0.194 42.319 42.059 0.110 0.000 1.191 20 L HN 0.556 nan 8.230 nan 0.000 0.431 21 I N 4.589 125.179 120.570 0.034 0.000 2.720 21 I HA 0.136 4.305 4.170 -0.002 0.000 0.287 21 I C 0.944 177.083 176.117 0.038 0.000 1.090 21 I CA 0.356 61.673 61.300 0.028 0.000 1.384 21 I CB 0.954 38.968 38.000 0.024 0.000 1.420 21 I HN 0.772 nan 8.210 nan 0.000 0.575 22 E N 3.585 123.820 120.200 0.058 0.000 2.441 22 E HA 0.322 4.671 4.350 -0.002 0.000 0.207 22 E C -0.287 176.363 176.600 0.083 0.000 0.803 22 E CA 0.190 56.637 56.400 0.078 0.000 1.240 22 E CB 0.934 30.721 29.700 0.146 0.000 1.233 22 E HN 0.428 nan 8.360 nan 0.000 0.590 23 I N 3.191 123.808 120.570 0.079 0.000 2.420 23 I HA 0.304 4.473 4.170 -0.002 0.000 0.282 23 I C -2.667 173.436 176.117 -0.023 0.000 1.019 23 I CA -2.520 58.781 61.300 0.002 0.000 1.130 23 I CB 1.704 39.511 38.000 -0.323 0.000 1.262 23 I HN -0.248 nan 8.210 nan 0.000 0.454 24 P HA 0.062 nan 4.420 nan 0.000 0.271 24 P C -0.401 176.897 177.300 -0.004 0.000 1.216 24 P CA -0.469 62.608 63.100 -0.038 0.000 0.771 24 P CB 0.603 32.238 31.700 -0.107 0.000 0.864 25 K N 2.294 122.704 120.400 0.016 0.000 2.559 25 K HA 0.088 4.407 4.320 -0.002 0.000 0.279 25 K C 1.123 177.759 176.600 0.060 0.000 0.967 25 K CA 1.235 57.554 56.287 0.053 0.000 1.000 25 K CB -0.649 31.878 32.500 0.045 0.000 0.890 25 K HN 0.779 nan 8.250 nan 0.000 0.501 26 G N 1.416 110.284 108.800 0.114 0.000 2.148 26 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.254 26 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.254 26 G C -0.063 174.920 174.900 0.139 0.000 0.981 26 G CA 0.531 45.740 45.100 0.182 0.000 0.670 26 G HN 0.764 nan 8.290 nan 0.000 0.528 27 S N -1.074 114.681 115.700 0.091 0.000 2.578 27 S HA 0.689 5.158 4.470 -0.002 0.000 0.283 27 S C 1.131 175.725 174.600 -0.010 0.000 1.195 27 S CA -0.009 58.200 58.200 0.015 0.000 1.050 27 S CB 1.755 64.999 63.200 0.074 0.000 1.012 27 S HN 0.403 nan 8.310 nan 0.000 0.511 28 R N 2.068 122.479 120.500 -0.148 0.000 2.282 28 R HA 0.220 4.559 4.340 -0.002 0.000 0.195 28 R C -0.408 175.877 176.300 -0.025 0.000 0.909 28 R CA -0.078 55.976 56.100 -0.077 0.000 1.039 28 R CB 0.031 30.202 30.300 -0.215 0.000 1.015 28 R HN 0.593 nan 8.270 nan 0.000 0.513 29 N N 1.861 120.474 118.700 -0.145 0.000 2.488 29 N HA 0.018 4.756 4.740 -0.002 0.000 0.274 29 N C -0.964 174.238 175.510 -0.514 0.000 1.111 29 N CA 0.202 53.033 53.050 -0.366 0.000 0.974 29 N CB 1.524 39.640 38.487 -0.619 0.000 1.089 29 N HN 0.008 nan 8.380 nan 0.000 0.465 30 K N 2.823 122.992 120.400 -0.385 0.000 2.264 30 K HA 0.240 4.559 4.320 -0.002 0.000 0.277 30 K C -1.192 175.227 176.600 -0.303 0.000 1.067 30 K CA -0.404 55.741 56.287 -0.236 0.000 0.900 30 K CB 0.277 32.786 32.500 0.014 0.000 1.124 30 K HN 0.421 nan 8.250 nan 0.000 0.469 31 Y N 2.332 122.614 120.300 -0.030 0.000 2.377 31 Y HA 0.222 4.771 4.550 -0.002 0.000 0.339 31 Y C 0.142 176.060 175.900 0.031 0.000 1.011 31 Y CA -0.845 57.253 58.100 -0.002 0.000 1.093 31 Y CB 1.512 39.961 38.460 -0.020 0.000 1.201 31 Y HN 0.581 nan 8.280 nan 0.000 0.455 32 E N 2.091 122.409 120.200 0.196 0.000 2.281 32 E HA 0.499 4.848 4.350 -0.002 0.000 0.262 32 E C -1.550 175.106 176.600 0.094 0.000 0.933 32 E CA -1.148 55.342 56.400 0.149 0.000 0.809 32 E CB 1.950 31.725 29.700 0.126 0.000 1.242 32 E HN 0.414 nan 8.360 nan 0.000 0.418 33 L N 3.237 124.502 121.223 0.070 0.000 2.282 33 L HA 0.226 4.565 4.340 -0.002 0.000 0.287 33 L C -0.392 176.466 176.870 -0.020 0.000 1.075 33 L CA -0.069 54.770 54.840 -0.002 0.000 0.839 33 L CB -0.042 42.020 42.059 0.006 0.000 1.219 33 L HN 0.784 nan 8.230 nan 0.000 0.434 34 D N 3.752 124.125 120.400 -0.046 0.000 2.601 34 D HA -0.135 4.504 4.640 -0.002 0.000 0.229 34 D C 1.010 177.288 176.300 -0.036 0.000 1.140 34 D CA 0.591 54.570 54.000 -0.034 0.000 0.862 34 D CB 1.068 41.833 40.800 -0.058 0.000 1.192 34 D HN 0.593 nan 8.370 nan 0.000 0.480 35 K N 2.927 123.331 120.400 0.006 0.000 1.969 35 K HA -0.179 4.140 4.320 -0.002 0.000 0.220 35 K C 1.593 178.198 176.600 0.007 0.000 1.040 35 K CA 1.321 57.621 56.287 0.022 0.000 0.981 35 K CB -0.132 32.399 32.500 0.051 0.000 0.746 35 K HN 0.565 nan 8.250 nan 0.000 0.444 36 E N -0.133 120.077 120.200 0.017 0.000 2.000 36 E HA -0.177 4.171 4.350 -0.002 0.000 0.199 36 E C 2.099 178.714 176.600 0.026 0.000 1.011 36 E CA 2.230 58.645 56.400 0.025 0.000 0.836 36 E CB -0.444 29.270 29.700 0.023 0.000 0.778 36 E HN 0.466 nan 8.360 nan 0.000 0.462 37 T N -0.910 113.645 114.554 0.001 0.000 2.624 37 T HA -0.220 4.129 4.350 -0.002 0.000 0.268 37 T C 1.640 176.294 174.700 -0.078 0.000 1.041 37 T CA 1.826 63.915 62.100 -0.019 0.000 1.159 37 T CB -0.639 68.195 68.868 -0.058 0.000 0.863 37 T HN 0.600 nan 8.240 nan 0.000 0.434 38 G N 0.353 109.039 108.800 -0.189 0.000 2.284 38 G HA2 -0.208 3.750 3.960 -0.002 0.000 0.230 38 G HA3 -0.208 3.750 3.960 -0.002 0.000 0.230 38 G C 0.106 174.520 174.900 -0.810 0.000 1.021 38 G CA 0.145 44.974 45.100 -0.452 0.000 0.619 38 G HN 0.578 nan 8.290 nan 0.000 0.510 39 L N 1.614 122.481 121.223 -0.593 0.000 2.461 39 L HA 0.562 4.901 4.340 -0.002 0.000 0.259 39 L C 1.118 177.832 176.870 -0.259 0.000 1.248 39 L CA -0.248 54.319 54.840 -0.455 0.000 0.823 39 L CB 0.249 42.162 42.059 -0.244 0.000 1.111 39 L HN 0.310 nan 8.230 nan 0.000 0.516 40 L N 2.219 123.334 121.223 -0.181 0.000 2.456 40 L HA 0.127 4.465 4.340 -0.002 0.000 0.272 40 L C -0.216 176.646 176.870 -0.012 0.000 1.189 40 L CA 0.030 54.813 54.840 -0.094 0.000 0.846 40 L CB 0.501 42.487 42.059 -0.121 0.000 1.111 40 L HN 0.664 nan 8.230 nan 0.000 0.475 41 K N 4.599 125.037 120.400 0.065 0.000 2.471 41 K HA 0.258 4.576 4.320 -0.002 0.000 0.252 41 K C -0.910 175.799 176.600 0.181 0.000 0.938 41 K CA -0.585 55.759 56.287 0.095 0.000 0.796 41 K CB 1.252 33.783 32.500 0.053 0.000 1.161 41 K HN 0.386 nan 8.250 nan 0.000 0.425 42 L N 5.654 126.976 121.223 0.165 0.000 2.536 42 L HA 0.072 4.411 4.340 -0.002 0.000 0.282 42 L C 0.344 177.228 176.870 0.023 0.000 1.147 42 L CA 0.875 55.770 54.840 0.093 0.000 0.936 42 L CB 0.094 42.192 42.059 0.065 0.000 1.279 42 L HN 0.992 nan 8.230 nan 0.000 0.461 43 D N 5.253 125.656 120.400 0.006 0.000 2.117 43 D HA -0.092 4.547 4.640 -0.002 0.000 0.198 43 D C 0.763 177.061 176.300 -0.005 0.000 0.982 43 D CA 0.959 54.967 54.000 0.015 0.000 0.828 43 D CB 0.579 41.398 40.800 0.032 0.000 0.967 43 D HN 0.764 nan 8.370 nan 0.000 0.464 44 R N -2.627 117.847 120.500 -0.042 0.000 3.139 44 R HA 0.190 4.529 4.340 -0.002 0.000 0.287 44 R C -2.045 174.240 176.300 -0.025 0.000 0.978 44 R CA -0.763 55.333 56.100 -0.007 0.000 0.837 44 R CB 0.346 30.667 30.300 0.034 0.000 1.330 44 R HN -0.220 nan 8.270 nan 0.000 0.527 45 V N 3.028 122.966 119.914 0.040 0.000 2.318 45 V HA 0.285 4.404 4.120 -0.002 0.000 0.271 45 V C 0.821 177.008 176.094 0.156 0.000 1.030 45 V CA -0.807 61.516 62.300 0.038 0.000 0.844 45 V CB 1.053 32.880 31.823 0.006 0.000 1.015 45 V HN 0.492 nan 8.190 nan 0.000 0.460 46 L N 4.868 126.175 121.223 0.140 0.000 2.628 46 L HA -0.071 4.268 4.340 -0.002 0.000 0.292 46 L C 1.082 178.133 176.870 0.302 0.000 1.250 46 L CA 0.277 55.230 54.840 0.188 0.000 0.892 46 L CB -0.060 42.118 42.059 0.199 0.000 1.138 46 L HN 0.643 nan 8.230 nan 0.000 0.502 47 Y N 0.732 121.019 120.300 -0.023 0.000 2.616 47 Y HA -0.019 4.530 4.550 -0.002 0.000 0.296 47 Y C 1.106 177.002 175.900 -0.006 0.000 1.154 47 Y CA -0.135 57.953 58.100 -0.021 0.000 1.325 47 Y CB -0.427 38.008 38.460 -0.041 0.000 1.007 47 Y HN 0.518 nan 8.280 nan 0.000 0.542 48 T N -0.933 113.727 114.554 0.176 0.000 2.903 48 T HA 0.274 4.623 4.350 -0.002 0.000 0.299 48 T C -2.659 172.092 174.700 0.085 0.000 1.093 48 T CA -1.798 60.344 62.100 0.070 0.000 1.002 48 T CB 2.297 71.160 68.868 -0.008 0.000 1.127 48 T HN -0.324 nan 8.240 nan 0.000 0.488 49 P HA 0.175 nan 4.420 nan 0.000 0.272 49 P C -0.866 176.554 177.300 0.199 0.000 1.542 49 P CA 0.338 63.499 63.100 0.103 0.000 0.846 49 P CB -0.832 30.884 31.700 0.026 0.000 1.782 50 F N 0.064 120.199 119.950 0.308 0.000 2.432 50 F HA 0.379 4.905 4.527 -0.002 0.000 0.329 50 F C 1.354 177.480 175.800 0.544 0.000 1.076 50 F CA -0.684 57.551 58.000 0.392 0.000 1.018 50 F CB 1.307 40.558 39.000 0.419 0.000 1.201 50 F HN 0.032 nan 8.300 nan 0.000 0.489 51 H N 1.541 120.855 119.070 0.407 0.000 2.679 51 H HA 0.187 4.741 4.556 -0.002 0.000 0.360 51 H C -1.216 174.095 175.328 -0.029 0.000 1.105 51 H CA -1.128 55.054 56.048 0.224 0.000 1.196 51 H CB 1.782 31.629 29.762 0.143 0.000 1.636 51 H HN 0.443 nan 8.280 nan 0.000 0.531 52 Y N 3.261 123.483 120.300 -0.129 0.000 2.702 52 Y HA -0.034 4.515 4.550 -0.002 0.000 0.336 52 Y C -1.340 174.314 175.900 -0.411 0.000 1.235 52 Y CA -1.145 56.634 58.100 -0.535 0.000 1.492 52 Y CB 0.495 38.817 38.460 -0.231 0.000 1.308 52 Y HN 0.509 nan 8.280 nan 0.000 0.589 53 P HA 0.091 nan 4.420 nan 0.000 0.268 53 P C -0.704 176.582 177.300 -0.022 0.000 1.329 53 P CA 0.519 63.477 63.100 -0.236 0.000 0.899 53 P CB 0.325 31.761 31.700 -0.440 0.000 1.378 54 V N -4.294 115.630 119.914 0.017 0.000 3.203 54 V HA 0.588 4.707 4.120 -0.002 0.000 0.305 54 V C -1.547 174.627 176.094 0.133 0.000 1.361 54 V CA -1.154 61.220 62.300 0.122 0.000 1.066 54 V CB 1.343 33.252 31.823 0.143 0.000 1.085 54 V HN -0.369 nan 8.190 nan 0.000 0.456 55 D N 1.286 121.751 120.400 0.109 0.000 2.347 55 D HA 0.461 5.099 4.640 -0.002 0.000 0.235 55 D C -1.135 175.259 176.300 0.158 0.000 1.149 55 D CA 0.391 54.446 54.000 0.093 0.000 0.850 55 D CB 0.701 41.521 40.800 0.033 0.000 1.061 55 D HN 0.656 nan 8.370 nan 0.000 0.487 56 Y N 2.141 122.469 120.300 0.046 0.000 2.308 56 Y HA 0.598 5.147 4.550 -0.002 0.000 0.329 56 Y C 0.687 176.616 175.900 0.048 0.000 1.111 56 Y CA 0.139 58.294 58.100 0.091 0.000 1.179 56 Y CB 1.104 39.663 38.460 0.165 0.000 1.201 56 Y HN 0.433 nan 8.280 nan 0.000 0.483 57 G N 4.550 113.145 108.800 -0.342 0.000 2.677 57 G HA2 0.450 4.409 3.960 -0.002 0.000 0.283 57 G HA3 0.450 4.409 3.960 -0.002 0.000 0.283 57 G C -1.650 173.084 174.900 -0.277 0.000 1.221 57 G CA -0.419 44.558 45.100 -0.205 0.000 0.851 57 G HN 0.898 nan 8.290 nan 0.000 0.504 58 I N -1.996 118.519 120.570 -0.093 0.000 2.865 58 I HA 0.702 4.871 4.170 -0.002 0.000 0.302 58 I C -1.069 175.035 176.117 -0.022 0.000 1.140 58 I CA -1.398 59.870 61.300 -0.053 0.000 1.021 58 I CB 2.461 40.514 38.000 0.089 0.000 1.233 58 I HN 0.379 nan 8.210 nan 0.000 0.427 59 I N 4.147 124.695 120.570 -0.036 0.000 2.312 59 I HA 0.348 4.517 4.170 -0.002 0.000 0.291 59 I C -2.207 173.863 176.117 -0.079 0.000 1.031 59 I CA -1.834 59.449 61.300 -0.030 0.000 1.293 59 I CB 0.972 38.967 38.000 -0.009 0.000 1.403 59 I HN 0.302 nan 8.210 nan 0.000 0.484 60 P HA 0.017 nan 4.420 nan 0.000 0.266 60 P C -0.459 176.562 177.300 -0.466 0.000 1.195 60 P CA -0.054 62.779 63.100 -0.444 0.000 0.768 60 P CB 0.370 31.933 31.700 -0.229 0.000 0.838 61 R N -1.019 118.993 120.500 -0.814 0.000 3.332 61 R HA -0.107 4.232 4.340 -0.002 0.000 0.263 61 R C -0.244 175.636 176.300 -0.699 0.000 1.053 61 R CA 1.073 56.391 56.100 -1.303 0.000 0.705 61 R CB -2.982 26.855 30.300 -0.771 0.000 1.166 61 R HN 0.704 nan 8.270 nan 0.000 0.427 62 T N -3.501 110.936 114.554 -0.194 0.000 2.916 62 T HA 0.667 5.016 4.350 -0.002 0.000 0.305 62 T C -0.770 174.275 174.700 0.576 0.000 1.119 62 T CA -0.812 61.419 62.100 0.219 0.000 1.008 62 T CB 3.084 72.080 68.868 0.213 0.000 1.129 62 T HN 0.371 nan 8.240 nan 0.000 0.480 63 W N 3.290 124.741 121.300 0.250 0.000 2.900 63 W HA 0.546 5.204 4.660 -0.003 0.000 0.336 63 W C -2.089 174.551 176.519 0.202 0.000 1.064 63 W CA -1.132 56.359 57.345 0.243 0.000 1.237 63 W CB 2.048 31.639 29.460 0.219 0.000 1.391 63 W HN 0.822 nan 8.180 nan 0.000 0.468 64 Y N 3.460 123.573 120.300 -0.313 0.000 2.568 64 Y HA 0.091 4.640 4.550 -0.002 0.000 0.327 64 Y C 1.723 177.403 175.900 -0.367 0.000 1.163 64 Y CA -0.544 57.364 58.100 -0.319 0.000 1.219 64 Y CB 1.445 39.761 38.460 -0.241 0.000 1.308 64 Y HN 0.425 nan 8.280 nan 0.000 0.503 65 E N 0.830 120.523 120.200 -0.845 0.000 2.164 65 E HA -0.378 3.970 4.350 -0.002 0.000 0.233 65 E C 1.442 177.822 176.600 -0.367 0.000 1.073 65 E CA 2.309 58.334 56.400 -0.625 0.000 0.941 65 E CB -0.715 28.495 29.700 -0.817 0.000 0.820 65 E HN 0.868 nan 8.360 nan 0.000 0.486 66 D N -0.180 120.028 120.400 -0.321 0.000 2.126 66 D HA -0.140 4.498 4.640 -0.002 0.000 0.190 66 D C 0.741 176.902 176.300 -0.231 0.000 1.001 66 D CA 2.544 56.413 54.000 -0.218 0.000 0.841 66 D CB -0.153 40.552 40.800 -0.158 0.000 0.949 66 D HN 0.401 nan 8.370 nan 0.000 0.446 67 G N 0.170 108.690 108.800 -0.468 0.000 2.614 67 G HA2 0.069 4.028 3.960 -0.002 0.000 0.223 67 G HA3 0.069 4.028 3.960 -0.002 0.000 0.223 67 G C -1.130 173.161 174.900 -1.016 0.000 1.171 67 G CA -0.091 44.643 45.100 -0.610 0.000 0.938 67 G HN 0.320 nan 8.290 nan 0.000 0.561 68 D N -0.212 119.218 120.400 -1.617 0.000 2.683 68 D HA 0.378 5.017 4.640 -0.002 0.000 0.246 68 D C -2.691 173.188 176.300 -0.702 0.000 1.238 68 D CA -0.591 52.820 54.000 -0.981 0.000 0.759 68 D CB 2.941 43.578 40.800 -0.273 0.000 1.349 68 D HN 0.110 nan 8.370 nan 0.000 0.426 69 P HA -0.005 nan 4.420 nan 0.000 0.267 69 P C -0.031 177.381 177.300 0.187 0.000 1.201 69 P CA -0.235 63.017 63.100 0.253 0.000 0.775 69 P CB 0.400 32.314 31.700 0.357 0.000 0.854 70 F N 2.703 122.663 119.950 0.016 0.000 2.502 70 F HA 0.089 4.615 4.527 -0.002 0.000 0.371 70 F C 0.401 176.125 175.800 -0.126 0.000 1.083 70 F CA -0.538 57.392 58.000 -0.116 0.000 1.174 70 F CB -0.710 38.208 39.000 -0.137 0.000 1.096 70 F HN 0.186 nan 8.300 nan 0.000 0.545 71 D N 6.494 126.765 120.400 -0.215 0.000 2.345 71 D HA 0.248 4.887 4.640 -0.002 0.000 0.247 71 D C -0.014 175.953 176.300 -0.556 0.000 1.108 71 D CA 0.233 54.008 54.000 -0.376 0.000 0.894 71 D CB 1.660 42.308 40.800 -0.254 0.000 1.203 71 D HN 0.561 nan 8.370 nan 0.000 0.430 72 I N 1.070 121.347 120.570 -0.489 0.000 2.689 72 I HA 0.352 4.520 4.170 -0.002 0.000 0.299 72 I C -1.135 174.849 176.117 -0.222 0.000 1.059 72 I CA -0.908 60.180 61.300 -0.354 0.000 1.055 72 I CB 1.347 39.183 38.000 -0.272 0.000 1.243 72 I HN 0.127 nan 8.210 nan 0.000 0.425 73 M N 7.478 127.041 119.600 -0.062 0.000 2.134 73 M HA 0.431 4.909 4.480 -0.002 0.000 0.310 73 M C -1.303 175.027 176.300 0.050 0.000 0.966 73 M CA -0.835 54.512 55.300 0.079 0.000 0.922 73 M CB 1.778 34.502 32.600 0.208 0.000 1.537 73 M HN 0.192 nan 8.290 nan 0.000 0.424 74 V N 4.774 124.707 119.914 0.031 0.000 2.370 74 V HA 0.445 4.563 4.120 -0.002 0.000 0.283 74 V C 0.077 176.148 176.094 -0.040 0.000 1.023 74 V CA -0.673 61.609 62.300 -0.029 0.000 0.857 74 V CB 1.503 33.297 31.823 -0.047 0.000 0.985 74 V HN 0.738 nan 8.190 nan 0.000 0.443 75 I N 5.696 126.190 120.570 -0.127 0.000 2.452 75 I HA 0.306 4.474 4.170 -0.002 0.000 0.287 75 I C -0.013 175.884 176.117 -0.367 0.000 1.079 75 I CA 0.435 61.633 61.300 -0.170 0.000 1.387 75 I CB 0.761 38.599 38.000 -0.270 0.000 1.404 75 I HN 0.527 nan 8.210 nan 0.000 0.522 76 M N 6.403 125.921 119.600 -0.136 0.000 2.263 76 M HA 0.375 4.854 4.480 -0.002 0.000 0.295 76 M C 0.617 176.911 176.300 -0.010 0.000 1.028 76 M CA -0.256 55.000 55.300 -0.073 0.000 0.921 76 M CB 1.876 34.451 32.600 -0.042 0.000 1.601 76 M HN 0.379 nan 8.290 nan 0.000 0.440 77 R N 0.932 121.441 120.500 0.015 0.000 2.070 77 R HA -0.051 4.288 4.340 -0.002 0.000 0.233 77 R C 0.032 176.294 176.300 -0.063 0.000 1.137 77 R CA 1.227 57.279 56.100 -0.080 0.000 0.945 77 R CB 0.103 30.289 30.300 -0.190 0.000 0.845 77 R HN 0.686 nan 8.270 nan 0.000 0.430 78 E N 2.086 122.259 120.200 -0.044 0.000 2.113 78 E HA 0.217 4.566 4.350 -0.002 0.000 0.273 78 E C -2.311 174.267 176.600 -0.038 0.000 0.924 78 E CA -2.615 53.761 56.400 -0.039 0.000 0.764 78 E CB 1.269 30.951 29.700 -0.029 0.000 1.104 78 E HN -0.061 nan 8.360 nan 0.000 0.406 79 P HA -0.060 nan 4.420 nan 0.000 0.267 79 P C -0.304 176.927 177.300 -0.114 0.000 1.201 79 P CA 0.027 63.083 63.100 -0.074 0.000 0.775 79 P CB 0.702 32.349 31.700 -0.088 0.000 0.854 80 T N -1.085 113.409 114.554 -0.101 0.000 2.949 80 T HA 0.480 4.828 4.350 -0.002 0.000 0.287 80 T C -0.275 174.323 174.700 -0.169 0.000 1.034 80 T CA -0.613 61.447 62.100 -0.067 0.000 1.018 80 T CB 0.381 69.267 68.868 0.030 0.000 1.135 80 T HN 0.164 nan 8.240 nan 0.000 0.532 81 Y N 1.791 122.077 120.300 -0.023 0.000 2.309 81 Y HA 0.362 4.911 4.550 -0.002 0.000 0.327 81 Y C -1.827 174.038 175.900 -0.058 0.000 1.172 81 Y CA -2.319 55.755 58.100 -0.044 0.000 1.280 81 Y CB 0.227 38.661 38.460 -0.042 0.000 1.234 81 Y HN 0.461 nan 8.280 nan 0.000 0.512 82 P HA -0.020 nan 4.420 nan 0.000 0.261 82 P C 0.092 177.395 177.300 0.005 0.000 1.183 82 P CA 0.694 63.763 63.100 -0.052 0.000 0.761 82 P CB 0.646 32.214 31.700 -0.219 0.000 0.785 83 L N -1.184 120.053 121.223 0.024 0.000 3.573 83 L HA -0.141 4.198 4.340 -0.002 0.000 0.429 83 L C 0.846 177.758 176.870 0.070 0.000 0.772 83 L CA 0.755 55.628 54.840 0.055 0.000 2.328 83 L CB -2.389 39.702 42.059 0.054 0.000 1.306 83 L HN 0.527 nan 8.230 nan 0.000 0.574 84 T N -0.090 114.502 114.554 0.064 0.000 2.910 84 T HA 0.637 4.985 4.350 -0.002 0.000 0.293 84 T C 0.141 174.855 174.700 0.024 0.000 1.015 84 T CA -0.404 61.725 62.100 0.049 0.000 1.094 84 T CB 1.526 70.437 68.868 0.071 0.000 0.968 84 T HN 0.203 nan 8.240 nan 0.000 0.521 85 I N 3.076 123.638 120.570 -0.014 0.000 2.472 85 I HA 0.439 4.607 4.170 -0.002 0.000 0.290 85 I C 0.001 176.101 176.117 -0.028 0.000 1.016 85 I CA -0.763 60.504 61.300 -0.055 0.000 1.348 85 I CB 1.004 38.895 38.000 -0.183 0.000 1.417 85 I HN 0.568 nan 8.210 nan 0.000 0.521 86 I N 5.181 125.758 120.570 0.011 0.000 2.534 86 I HA 0.220 4.389 4.170 -0.002 0.000 0.288 86 I C -0.531 175.652 176.117 0.111 0.000 1.077 86 I CA -0.670 60.656 61.300 0.042 0.000 1.051 86 I CB 2.041 40.056 38.000 0.025 0.000 1.234 86 I HN 0.540 nan 8.210 nan 0.000 0.425 87 E N 5.245 125.520 120.200 0.126 0.000 1.944 87 E HA 0.390 4.739 4.350 -0.002 0.000 0.272 87 E C -0.188 176.454 176.600 0.071 0.000 1.195 87 E CA -0.265 56.231 56.400 0.160 0.000 0.926 87 E CB 0.813 30.606 29.700 0.155 0.000 1.051 87 E HN 0.606 nan 8.360 nan 0.000 0.404 88 A N 4.037 126.887 122.820 0.051 0.000 2.303 88 A HA 0.498 4.817 4.320 -0.002 0.000 0.317 88 A C -0.075 177.511 177.584 0.004 0.000 1.149 88 A CA -0.652 51.389 52.037 0.008 0.000 0.822 88 A CB 0.842 19.836 19.000 -0.009 0.000 1.131 88 A HN 0.601 nan 8.150 nan 0.000 0.493 89 R N 2.988 123.491 120.500 0.006 0.000 2.275 89 R HA 0.392 4.730 4.340 -0.002 0.000 0.326 89 R C -2.696 173.624 176.300 0.034 0.000 0.973 89 R CA -1.938 54.176 56.100 0.023 0.000 0.854 89 R CB 1.111 31.436 30.300 0.042 0.000 1.156 89 R HN 0.513 nan 8.270 nan 0.000 0.487 90 P HA -0.017 nan 4.420 nan 0.000 0.268 90 P C 0.145 177.491 177.300 0.076 0.000 1.208 90 P CA 0.329 63.457 63.100 0.047 0.000 0.777 90 P CB 0.670 32.394 31.700 0.041 0.000 0.875 91 I N -2.628 118.001 120.570 0.098 0.000 4.481 91 I HA 0.555 4.724 4.170 -0.002 0.000 0.353 91 I C 0.204 176.388 176.117 0.112 0.000 1.296 91 I CA -0.389 60.973 61.300 0.104 0.000 1.228 91 I CB 0.686 38.766 38.000 0.133 0.000 1.725 91 I HN 0.454 nan 8.210 nan 0.000 0.608 92 G N 1.642 110.529 108.800 0.146 0.000 2.368 92 G HA2 0.516 4.475 3.960 -0.002 0.000 0.293 92 G HA3 0.516 4.475 3.960 -0.002 0.000 0.293 92 G C -2.623 172.421 174.900 0.240 0.000 1.467 92 G CA -0.672 44.557 45.100 0.214 0.000 0.804 92 G HN 0.074 nan 8.290 nan 0.000 0.535 93 L N 0.553 121.934 121.223 0.263 0.000 2.376 93 L HA 0.785 5.124 4.340 -0.002 0.000 0.275 93 L C -1.197 175.692 176.870 0.032 0.000 0.987 93 L CA -0.941 53.980 54.840 0.135 0.000 0.828 93 L CB 1.543 43.641 42.059 0.065 0.000 1.249 93 L HN 0.578 nan 8.230 nan 0.000 0.409 94 F N 5.332 125.071 119.950 -0.351 0.000 2.404 94 F HA 0.422 4.947 4.527 -0.002 0.000 0.358 94 F C -0.020 175.349 175.800 -0.718 0.000 1.120 94 F CA -0.578 56.942 58.000 -0.800 0.000 1.144 94 F CB 0.462 38.975 39.000 -0.811 0.000 1.133 94 F HN 0.406 nan 8.300 nan 0.000 0.495 95 K N 9.206 128.871 120.400 -1.225 0.000 2.281 95 K HA 0.392 4.710 4.320 -0.002 0.000 0.272 95 K C -0.651 175.302 176.600 -1.079 0.000 1.048 95 K CA -0.574 54.913 56.287 -1.333 0.000 0.898 95 K CB 1.545 33.408 32.500 -1.061 0.000 1.128 95 K HN 0.737 nan 8.250 nan 0.000 0.460 96 M N 1.318 120.506 119.600 -0.687 0.000 2.484 96 M HA 0.520 4.998 4.480 -0.002 0.000 0.289 96 M C -1.421 174.790 176.300 -0.148 0.000 1.206 96 M CA -0.843 54.140 55.300 -0.529 0.000 0.892 96 M CB 1.709 33.835 32.600 -0.789 0.000 1.712 96 M HN 0.337 nan 8.290 nan 0.000 0.462 97 I N 2.456 122.960 120.570 -0.109 0.000 2.359 97 I HA 0.266 4.435 4.170 -0.002 0.000 0.284 97 I C -0.782 175.302 176.117 -0.055 0.000 1.018 97 I CA -0.390 60.873 61.300 -0.061 0.000 1.173 97 I CB 1.123 39.094 38.000 -0.048 0.000 1.326 97 I HN 0.737 nan 8.210 nan 0.000 0.462 98 D N 6.498 126.871 120.400 -0.046 0.000 2.313 98 D HA 0.053 4.691 4.640 -0.002 0.000 0.239 98 D C 0.451 176.732 176.300 -0.033 0.000 1.142 98 D CA 0.095 54.080 54.000 -0.026 0.000 0.847 98 D CB 1.135 41.932 40.800 -0.004 0.000 1.082 98 D HN 0.699 nan 8.370 nan 0.000 0.480 99 S N 2.583 118.264 115.700 -0.031 0.000 3.231 99 S HA -0.187 4.282 4.470 -0.002 0.000 0.334 99 S C 1.241 175.817 174.600 -0.039 0.000 0.910 99 S CA 0.891 59.071 58.200 -0.033 0.000 1.342 99 S CB -2.000 61.180 63.200 -0.032 0.000 0.950 99 S HN 1.251 nan 8.310 nan 0.000 0.526 100 G N 1.241 110.015 108.800 -0.044 0.000 2.377 100 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.250 100 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.250 100 G C -0.155 174.701 174.900 -0.072 0.000 1.039 100 G CA 0.393 45.462 45.100 -0.053 0.000 0.625 100 G HN 0.838 nan 8.290 nan 0.000 0.526 101 D N 0.856 121.212 120.400 -0.074 0.000 2.256 101 D HA 0.363 5.001 4.640 -0.002 0.000 0.250 101 D C 0.372 176.598 176.300 -0.124 0.000 1.093 101 D CA -0.149 53.790 54.000 -0.102 0.000 0.882 101 D CB 1.321 42.071 40.800 -0.082 0.000 1.185 101 D HN 0.280 nan 8.370 nan 0.000 0.437 102 K N 2.199 122.477 120.400 -0.203 0.000 2.171 102 K HA -0.006 4.313 4.320 -0.002 0.000 0.274 102 K C -0.430 176.039 176.600 -0.218 0.000 1.110 102 K CA -0.250 55.860 56.287 -0.296 0.000 0.952 102 K CB 0.214 32.414 32.500 -0.500 0.000 1.309 102 K HN 0.240 nan 8.250 nan 0.000 0.414 103 D N 4.671 125.044 120.400 -0.044 0.000 2.564 103 D HA 0.024 4.663 4.640 -0.002 0.000 0.226 103 D C -0.757 175.672 176.300 0.214 0.000 1.149 103 D CA -0.324 53.725 54.000 0.082 0.000 0.994 103 D CB 0.075 40.884 40.800 0.015 0.000 1.029 103 D HN 0.321 nan 8.370 nan 0.000 0.517 104 Y N 1.468 121.851 120.300 0.138 0.000 2.301 104 Y HA 0.368 4.917 4.550 -0.002 0.000 0.328 104 Y C 0.808 176.671 175.900 -0.062 0.000 1.242 104 Y CA -0.606 57.493 58.100 -0.002 0.000 1.323 104 Y CB 0.869 39.416 38.460 0.145 0.000 1.266 104 Y HN 0.068 nan 8.280 nan 0.000 0.527 105 K N 0.470 120.877 120.400 0.011 0.000 2.469 105 K HA 0.603 4.922 4.320 -0.002 0.000 0.254 105 K C -1.449 175.065 176.600 -0.143 0.000 0.939 105 K CA -0.872 55.338 56.287 -0.129 0.000 0.812 105 K CB 2.535 35.029 32.500 -0.010 0.000 1.301 105 K HN 0.236 nan 8.250 nan 0.000 0.433 106 V N 2.533 122.247 119.914 -0.332 0.000 2.567 106 V HA 0.267 4.386 4.120 -0.002 0.000 0.289 106 V C -0.680 175.408 176.094 -0.009 0.000 1.049 106 V CA -0.717 61.471 62.300 -0.188 0.000 0.969 106 V CB 1.241 32.865 31.823 -0.332 0.000 0.995 106 V HN 0.503 nan 8.190 nan 0.000 0.471 107 L N 5.290 126.581 121.223 0.112 0.000 2.277 107 L HA 0.792 5.131 4.340 -0.002 0.000 0.284 107 L C 0.124 177.057 176.870 0.104 0.000 1.028 107 L CA 0.123 55.069 54.840 0.176 0.000 0.835 107 L CB 0.516 42.764 42.059 0.314 0.000 1.215 107 L HN 0.754 nan 8.230 nan 0.000 0.425 108 A N 4.357 127.207 122.820 0.051 0.000 2.354 108 A HA 0.858 5.177 4.320 -0.002 0.000 0.321 108 A C -1.229 176.335 177.584 -0.034 0.000 1.125 108 A CA -0.566 51.479 52.037 0.014 0.000 0.799 108 A CB 1.864 20.852 19.000 -0.021 0.000 1.293 108 A HN 0.515 nan 8.150 nan 0.000 0.452 109 V N 1.201 121.078 119.914 -0.062 0.000 3.019 109 V HA 0.599 4.718 4.120 -0.002 0.000 0.317 109 V C -2.506 173.485 176.094 -0.172 0.000 1.094 109 V CA -2.315 59.843 62.300 -0.235 0.000 1.000 109 V CB 2.470 34.176 31.823 -0.196 0.000 1.060 109 V HN 0.782 nan 8.190 nan 0.000 0.443 110 P HA 0.186 nan 4.420 nan 0.000 0.276 110 P C 0.489 177.797 177.300 0.014 0.000 1.235 110 P CA 0.128 63.185 63.100 -0.072 0.000 0.772 110 P CB 1.072 32.742 31.700 -0.050 0.000 0.871 111 V N 2.674 122.607 119.914 0.031 0.000 2.453 111 V HA -0.115 4.004 4.120 -0.002 0.000 0.247 111 V C 1.505 177.635 176.094 0.060 0.000 1.048 111 V CA 1.704 64.034 62.300 0.050 0.000 1.049 111 V CB -0.711 31.140 31.823 0.047 0.000 0.672 111 V HN 0.546 nan 8.190 nan 0.000 0.457 112 E N 0.841 121.074 120.200 0.056 0.000 2.296 112 E HA 0.130 4.479 4.350 -0.002 0.000 0.196 112 E C -0.307 176.334 176.600 0.068 0.000 1.143 112 E CA 0.128 56.562 56.400 0.055 0.000 1.145 112 E CB -0.158 29.569 29.700 0.045 0.000 1.215 112 E HN 0.477 nan 8.360 nan 0.000 0.447 113 D N -0.129 120.334 120.400 0.104 0.000 2.479 113 D HA 0.192 4.831 4.640 -0.002 0.000 0.246 113 D C -2.142 174.239 176.300 0.135 0.000 1.336 113 D CA -2.152 51.929 54.000 0.136 0.000 0.967 113 D CB 1.887 42.830 40.800 0.239 0.000 1.275 113 D HN -0.231 nan 8.370 nan 0.000 0.577 114 P HA -0.133 nan 4.420 nan 0.000 0.219 114 P C 1.308 178.571 177.300 -0.061 0.000 1.146 114 P CA 0.692 63.800 63.100 0.014 0.000 0.808 114 P CB -0.002 31.698 31.700 0.001 0.000 0.779 115 Y N -0.010 120.143 120.300 -0.245 0.000 2.132 115 Y HA -0.234 4.315 4.550 -0.002 0.000 0.280 115 Y C 1.343 176.826 175.900 -0.695 0.000 1.193 115 Y CA 1.689 59.478 58.100 -0.518 0.000 1.157 115 Y CB -0.779 37.199 38.460 -0.804 0.000 0.966 115 Y HN -0.130 nan 8.280 nan 0.000 0.511 116 F N -0.021 119.793 119.950 -0.227 0.000 2.645 116 F HA 0.197 4.723 4.527 -0.002 0.000 0.300 116 F C 1.847 177.583 175.800 -0.106 0.000 1.115 116 F CA -0.018 57.734 58.000 -0.413 0.000 1.355 116 F CB -0.276 38.476 39.000 -0.413 0.000 1.026 116 F HN -0.116 nan 8.300 nan 0.000 0.536 117 K N 0.909 121.322 120.400 0.022 0.000 2.107 117 K HA -0.219 4.099 4.320 -0.002 0.000 0.211 117 K C 0.826 177.499 176.600 0.122 0.000 1.049 117 K CA 2.096 58.421 56.287 0.063 0.000 0.927 117 K CB -0.061 32.444 32.500 0.007 0.000 0.714 117 K HN 0.183 nan 8.250 nan 0.000 0.452 118 D N -0.952 119.548 120.400 0.167 0.000 2.427 118 D HA 0.001 4.640 4.640 -0.002 0.000 0.224 118 D C -0.803 175.677 176.300 0.301 0.000 1.157 118 D CA 0.062 54.173 54.000 0.186 0.000 0.828 118 D CB 0.115 40.975 40.800 0.101 0.000 0.974 118 D HN 0.224 nan 8.370 nan 0.000 0.498 119 W N 1.480 122.808 121.300 0.047 0.000 2.228 119 W HA 0.255 4.914 4.660 -0.002 0.000 0.364 119 W C 1.273 177.824 176.519 0.054 0.000 0.917 119 W CA -0.651 56.736 57.345 0.070 0.000 1.513 119 W CB 0.496 30.058 29.460 0.169 0.000 1.494 119 W HN -0.191 nan 8.180 nan 0.000 0.346 120 K N 0.341 120.840 120.400 0.165 0.000 2.335 120 K HA 0.061 4.380 4.320 -0.002 0.000 0.195 120 K C 0.275 176.918 176.600 0.072 0.000 1.058 120 K CA 0.490 56.843 56.287 0.110 0.000 0.988 120 K CB 0.506 33.048 32.500 0.069 0.000 0.880 120 K HN 0.046 nan 8.250 nan 0.000 0.513 121 D N -1.312 119.102 120.400 0.023 0.000 2.570 121 D HA 0.244 4.883 4.640 -0.002 0.000 0.244 121 D C 0.554 176.815 176.300 -0.065 0.000 1.178 121 D CA -0.589 53.411 54.000 -0.001 0.000 0.881 121 D CB 1.476 42.271 40.800 -0.008 0.000 1.453 121 D HN -0.195 nan 8.370 nan 0.000 0.447 122 I N 0.719 121.262 120.570 -0.046 0.000 2.502 122 I HA -0.272 3.897 4.170 -0.002 0.000 0.258 122 I C 1.843 177.843 176.117 -0.195 0.000 1.172 122 I CA 1.286 62.516 61.300 -0.117 0.000 1.430 122 I CB 0.029 38.004 38.000 -0.042 0.000 1.086 122 I HN 0.294 nan 8.210 nan 0.000 0.440 123 S N -1.007 114.602 115.700 -0.151 0.000 2.522 123 S HA -0.081 4.387 4.470 -0.002 0.000 0.227 123 S C 1.285 175.739 174.600 -0.245 0.000 0.986 123 S CA 0.528 58.629 58.200 -0.165 0.000 0.929 123 S CB -0.178 62.961 63.200 -0.102 0.000 0.769 123 S HN 0.422 nan 8.310 nan 0.000 0.529 124 D N 1.343 121.542 120.400 -0.335 0.000 2.354 124 D HA 0.154 4.793 4.640 -0.002 0.000 0.209 124 D C 0.157 175.910 176.300 -0.911 0.000 1.015 124 D CA 0.239 53.916 54.000 -0.537 0.000 0.867 124 D CB 0.357 40.825 40.800 -0.552 0.000 0.933 124 D HN 0.299 nan 8.370 nan 0.000 0.520 125 V N 2.767 122.218 119.914 -0.772 0.000 2.583 125 V HA 0.161 4.280 4.120 -0.002 0.000 0.287 125 V C -2.110 173.732 176.094 -0.419 0.000 1.051 125 V CA -1.556 60.258 62.300 -0.810 0.000 1.010 125 V CB 0.794 32.348 31.823 -0.448 0.000 0.988 125 V HN -0.114 nan 8.190 nan 0.000 0.478 126 P HA 0.072 nan 4.420 nan 0.000 0.262 126 P C 0.709 177.973 177.300 -0.060 0.000 1.199 126 P CA -0.107 62.936 63.100 -0.096 0.000 0.763 126 P CB 0.455 32.169 31.700 0.025 0.000 0.790 127 K N 4.052 124.397 120.400 -0.091 0.000 2.228 127 K HA -0.254 4.065 4.320 -0.002 0.000 0.205 127 K C 1.679 178.259 176.600 -0.033 0.000 1.045 127 K CA 1.834 58.066 56.287 -0.092 0.000 0.931 127 K CB -0.439 32.019 32.500 -0.070 0.000 0.727 127 K HN 0.454 nan 8.250 nan 0.000 0.458 128 A N 0.355 123.188 122.820 0.022 0.000 1.898 128 A HA -0.124 4.195 4.320 -0.002 0.000 0.216 128 A C 1.987 179.629 177.584 0.097 0.000 1.181 128 A CA 1.244 53.314 52.037 0.055 0.000 0.620 128 A CB -0.793 18.249 19.000 0.069 0.000 0.819 128 A HN 0.486 nan 8.150 nan 0.000 0.442 129 F N 0.679 120.607 119.950 -0.037 0.000 2.095 129 F HA -0.151 4.375 4.527 -0.002 0.000 0.298 129 F C 1.978 177.736 175.800 -0.071 0.000 1.104 129 F CA 1.609 59.595 58.000 -0.024 0.000 1.232 129 F CB -0.416 38.606 39.000 0.037 0.000 0.987 129 F HN 0.136 nan 8.300 nan 0.000 0.475 130 L N -0.258 120.873 121.223 -0.154 0.000 2.042 130 L HA -0.263 4.076 4.340 -0.002 0.000 0.210 130 L C 2.215 179.038 176.870 -0.078 0.000 1.076 130 L CA 1.586 56.193 54.840 -0.388 0.000 0.749 130 L CB -0.861 40.764 42.059 -0.724 0.000 0.893 130 L HN 0.090 nan 8.230 nan 0.000 0.432 131 D N 0.004 120.388 120.400 -0.027 0.000 2.117 131 D HA -0.219 4.420 4.640 -0.002 0.000 0.197 131 D C 2.014 178.340 176.300 0.044 0.000 0.987 131 D CA 1.627 55.664 54.000 0.062 0.000 0.829 131 D CB -0.103 40.728 40.800 0.052 0.000 0.961 131 D HN 0.581 nan 8.370 nan 0.000 0.460 132 E N 0.561 120.734 120.200 -0.044 0.000 2.268 132 E HA -0.104 4.244 4.350 -0.002 0.000 0.195 132 E C 2.139 178.638 176.600 -0.167 0.000 0.995 132 E CA 0.540 56.901 56.400 -0.065 0.000 0.836 132 E CB -0.284 29.367 29.700 -0.082 0.000 0.763 132 E HN 0.275 nan 8.360 nan 0.000 0.491 133 I N 1.435 121.848 120.570 -0.261 0.000 2.233 133 I HA -0.162 4.006 4.170 -0.002 0.000 0.243 133 I C 2.660 178.643 176.117 -0.223 0.000 1.093 133 I CA 1.029 62.135 61.300 -0.323 0.000 1.380 133 I CB -0.335 37.499 38.000 -0.276 0.000 1.067 133 I HN 0.239 nan 8.210 nan 0.000 0.413 134 A N -0.239 122.523 122.820 -0.097 0.000 1.969 134 A HA -0.245 4.073 4.320 -0.002 0.000 0.218 134 A C 2.315 179.949 177.584 0.084 0.000 1.169 134 A CA 1.343 53.387 52.037 0.012 0.000 0.635 134 A CB -0.947 18.161 19.000 0.181 0.000 0.810 134 A HN 0.474 nan 8.150 nan 0.000 0.445 135 H N -1.539 117.530 119.070 -0.001 0.000 2.357 135 H HA -0.156 4.399 4.556 -0.002 0.000 0.301 135 H C 1.901 177.171 175.328 -0.095 0.000 1.082 135 H CA 1.951 58.013 56.048 0.023 0.000 1.342 135 H CB -0.336 29.470 29.762 0.073 0.000 1.389 135 H HN 0.483 nan 8.280 nan 0.000 0.511 136 F N 0.824 120.499 119.950 -0.458 0.000 2.091 136 F HA -0.241 4.284 4.527 -0.002 0.000 0.299 136 F C 1.961 177.107 175.800 -1.090 0.000 1.103 136 F CA 1.765 59.086 58.000 -1.131 0.000 1.228 136 F CB -0.985 37.228 39.000 -1.311 0.000 0.984 136 F HN 0.053 nan 8.300 nan 0.000 0.477 137 F N 0.473 119.947 119.950 -0.793 0.000 2.206 137 F HA -0.048 4.478 4.527 -0.002 0.000 0.298 137 F C 2.499 178.039 175.800 -0.433 0.000 1.090 137 F CA 1.292 58.711 58.000 -0.968 0.000 1.323 137 F CB -0.696 38.078 39.000 -0.376 0.000 1.028 137 F HN -0.121 nan 8.300 nan 0.000 0.492 138 K N 0.304 120.648 120.400 -0.092 0.000 2.160 138 K HA -0.204 4.115 4.320 -0.002 0.000 0.206 138 K C 1.750 178.304 176.600 -0.076 0.000 1.047 138 K CA 1.562 57.813 56.287 -0.061 0.000 0.930 138 K CB 0.082 32.523 32.500 -0.098 0.000 0.720 138 K HN 0.069 nan 8.250 nan 0.000 0.450 139 R N -1.429 118.998 120.500 -0.122 0.000 2.435 139 R HA 0.102 4.441 4.340 -0.002 0.000 0.221 139 R C 1.621 178.033 176.300 0.187 0.000 0.885 139 R CA 0.446 56.562 56.100 0.027 0.000 1.018 139 R CB -0.118 30.199 30.300 0.027 0.000 1.259 139 R HN 0.409 nan 8.270 nan 0.000 0.597 140 Y N 0.059 120.233 120.300 -0.210 0.000 2.446 140 Y HA -0.148 4.401 4.550 -0.002 0.000 0.287 140 Y C 0.893 176.688 175.900 -0.174 0.000 1.159 140 Y CA 0.994 58.964 58.100 -0.216 0.000 1.297 140 Y CB -0.022 37.839 38.460 -0.999 0.000 0.974 140 Y HN -0.133 nan 8.280 nan 0.000 0.557 141 K N 0.364 120.676 120.400 -0.147 0.000 2.360 141 K HA -0.005 4.314 4.320 -0.002 0.000 0.196 141 K C 1.621 178.115 176.600 -0.176 0.000 1.049 141 K CA 0.439 56.512 56.287 -0.358 0.000 1.049 141 K CB 0.193 32.450 32.500 -0.404 0.000 0.881 141 K HN 0.347 nan 8.250 nan 0.000 0.542 142 E N 1.984 122.152 120.200 -0.053 0.000 2.119 142 E HA -0.280 4.068 4.350 -0.002 0.000 0.221 142 E C 1.679 178.258 176.600 -0.035 0.000 1.062 142 E CA 1.771 58.155 56.400 -0.026 0.000 0.894 142 E CB -0.190 29.517 29.700 0.011 0.000 0.785 142 E HN 0.203 nan 8.360 nan 0.000 0.472 143 L N 0.788 122.005 121.223 -0.010 0.000 2.081 143 L HA -0.183 4.156 4.340 -0.002 0.000 0.212 143 L C 1.562 178.446 176.870 0.022 0.000 1.080 143 L CA 1.050 55.920 54.840 0.050 0.000 0.754 143 L CB -0.684 41.472 42.059 0.162 0.000 0.893 143 L HN 0.270 nan 8.230 nan 0.000 0.433 147 K N 1.216 121.563 120.400 -0.089 0.000 2.258 147 K HA 0.542 4.860 4.320 -0.002 0.000 0.284 147 K C -0.941 175.629 176.600 -0.050 0.000 1.051 147 K CA -0.288 55.956 56.287 -0.072 0.000 0.923 147 K CB 1.799 34.241 32.500 -0.097 0.000 1.046 147 K HN 0.017 nan 8.250 nan 0.000 0.474 148 E N 3.052 123.234 120.200 -0.030 0.000 2.151 148 E HA 0.344 4.693 4.350 -0.002 0.000 0.275 148 E C -1.091 175.503 176.600 -0.010 0.000 0.936 148 E CA -0.447 55.943 56.400 -0.016 0.000 0.777 148 E CB 0.808 30.500 29.700 -0.013 0.000 1.108 148 E HN 0.394 nan 8.360 nan 0.000 0.401 149 I N 4.888 125.460 120.570 0.003 0.000 2.433 149 I HA 0.394 4.563 4.170 -0.002 0.000 0.292 149 I C -0.215 175.899 176.117 -0.006 0.000 1.001 149 I CA -0.968 60.335 61.300 0.005 0.000 1.119 149 I CB 1.642 39.669 38.000 0.045 0.000 1.289 149 I HN 0.472 nan 8.210 nan 0.000 0.438 150 I N 6.898 127.454 120.570 -0.025 0.000 2.392 150 I HA 0.476 4.645 4.170 -0.002 0.000 0.295 150 I C -0.908 175.172 176.117 -0.063 0.000 0.985 150 I CA -0.518 60.764 61.300 -0.030 0.000 1.221 150 I CB 1.553 39.536 38.000 -0.029 0.000 1.366 150 I HN 0.233 nan 8.210 nan 0.000 0.467 151 V N 7.610 127.497 119.914 -0.045 0.000 2.532 151 V HA 0.298 4.417 4.120 -0.002 0.000 0.295 151 V C 0.556 176.590 176.094 -0.101 0.000 1.041 151 V CA -0.195 62.051 62.300 -0.090 0.000 0.926 151 V CB 1.563 33.423 31.823 0.061 0.000 0.992 151 V HN 0.872 nan 8.190 nan 0.000 0.457 152 E N 2.591 122.665 120.200 -0.209 0.000 2.330 152 E HA 0.450 4.799 4.350 -0.002 0.000 0.200 152 E C 0.872 177.399 176.600 -0.123 0.000 0.922 152 E CA 0.692 57.002 56.400 -0.150 0.000 0.935 152 E CB 1.020 30.620 29.700 -0.166 0.000 0.917 152 E HN 0.943 nan 8.360 nan 0.000 0.491 153 G N 0.283 108.963 108.800 -0.200 0.000 2.291 153 G HA2 0.056 4.015 3.960 -0.002 0.000 0.249 153 G HA3 0.056 4.015 3.960 -0.002 0.000 0.249 153 G C -2.025 172.707 174.900 -0.280 0.000 1.340 153 G CA -0.839 44.208 45.100 -0.088 0.000 1.017 153 G HN 0.077 nan 8.290 nan 0.000 0.470 154 W N 0.254 121.588 121.300 0.056 0.000 2.975 154 W HA 0.774 5.433 4.660 -0.002 0.000 0.342 154 W C -0.059 176.461 176.519 0.003 0.000 1.168 154 W CA -0.500 56.878 57.345 0.055 0.000 1.141 154 W CB 2.008 31.508 29.460 0.067 0.000 1.445 154 W HN 0.644 nan 8.180 nan 0.000 0.560 155 E N -0.009 120.345 120.200 0.258 0.000 2.390 155 E HA 0.491 4.839 4.350 -0.002 0.000 0.277 155 E C 0.033 176.735 176.600 0.171 0.000 0.939 155 E CA -0.898 55.592 56.400 0.150 0.000 0.769 155 E CB 2.375 32.118 29.700 0.072 0.000 1.251 155 E HN 0.542 nan 8.360 nan 0.000 0.450 156 G N 0.204 109.074 108.800 0.116 0.000 2.570 156 G HA2 0.276 4.234 3.960 -0.002 0.000 0.276 156 G HA3 0.276 4.234 3.960 -0.002 0.000 0.276 156 G C 0.896 175.854 174.900 0.097 0.000 1.346 156 G CA 0.328 45.485 45.100 0.096 0.000 1.034 156 G HN 0.536 nan 8.290 nan 0.000 0.512 157 A N -0.878 121.990 122.820 0.079 0.000 1.892 157 A HA -0.117 4.202 4.320 -0.002 0.000 0.218 157 A C 2.193 179.821 177.584 0.075 0.000 1.188 157 A CA 2.472 54.556 52.037 0.078 0.000 0.631 157 A CB -0.710 18.329 19.000 0.065 0.000 0.822 157 A HN 0.666 nan 8.150 nan 0.000 0.447 158 E N 0.146 120.385 120.200 0.064 0.000 2.049 158 E HA -0.164 4.185 4.350 -0.002 0.000 0.198 158 E C 2.124 178.768 176.600 0.074 0.000 1.007 158 E CA 1.924 58.360 56.400 0.060 0.000 0.809 158 E CB -0.636 29.094 29.700 0.050 0.000 0.749 158 E HN 0.498 nan 8.360 nan 0.000 0.450 159 A N 0.979 123.848 122.820 0.081 0.000 1.859 159 A HA -0.172 4.147 4.320 -0.002 0.000 0.217 159 A C 2.518 180.176 177.584 0.123 0.000 1.198 159 A CA 3.051 55.145 52.037 0.096 0.000 0.629 159 A CB -1.503 17.553 19.000 0.093 0.000 0.830 159 A HN 0.432 nan 8.150 nan 0.000 0.446 160 A N -0.089 122.808 122.820 0.128 0.000 1.909 160 A HA -0.340 3.978 4.320 -0.002 0.000 0.221 160 A C 2.095 179.781 177.584 0.170 0.000 1.223 160 A CA 2.568 54.697 52.037 0.153 0.000 0.658 160 A CB -0.728 18.342 19.000 0.116 0.000 0.831 160 A HN 0.633 nan 8.150 nan 0.000 0.462 161 K N -1.077 119.395 120.400 0.120 0.000 2.097 161 K HA -0.085 4.234 4.320 -0.002 0.000 0.205 161 K C 2.275 178.936 176.600 0.102 0.000 1.050 161 K CA 1.262 57.612 56.287 0.105 0.000 0.938 161 K CB -0.195 32.347 32.500 0.070 0.000 0.718 161 K HN 0.436 nan 8.250 nan 0.000 0.442 162 R N 0.948 121.504 120.500 0.094 0.000 2.105 162 R HA -0.120 4.219 4.340 -0.002 0.000 0.239 162 R C 2.041 178.387 176.300 0.078 0.000 1.135 162 R CA 1.173 57.319 56.100 0.076 0.000 0.967 162 R CB -0.085 30.259 30.300 0.074 0.000 0.861 162 R HN 0.196 nan 8.270 nan 0.000 0.442 163 E N 0.584 120.850 120.200 0.110 0.000 2.158 163 E HA -0.086 4.263 4.350 -0.002 0.000 0.191 163 E C 2.064 178.647 176.600 -0.029 0.000 0.982 163 E CA 0.746 57.175 56.400 0.048 0.000 0.823 163 E CB -0.059 29.721 29.700 0.134 0.000 0.766 163 E HN 0.381 nan 8.360 nan 0.000 0.468 164 I N 1.056 121.745 120.570 0.198 0.000 2.163 164 I HA -0.307 3.862 4.170 -0.002 0.000 0.243 164 I C 2.445 178.620 176.117 0.096 0.000 1.085 164 I CA 1.001 62.452 61.300 0.252 0.000 1.347 164 I CB -0.425 37.701 38.000 0.210 0.000 1.044 164 I HN 0.055 nan 8.210 nan 0.000 0.408 165 L N 0.236 121.499 121.223 0.066 0.000 1.956 165 L HA -0.274 4.064 4.340 -0.002 0.000 0.216 165 L C 2.824 179.714 176.870 0.034 0.000 1.073 165 L CA 1.664 56.531 54.840 0.045 0.000 0.762 165 L CB -0.782 41.301 42.059 0.039 0.000 0.889 165 L HN 0.221 nan 8.230 nan 0.000 0.433 166 R N 0.167 120.677 120.500 0.017 0.000 2.117 166 R HA -0.234 4.105 4.340 -0.002 0.000 0.243 166 R C 2.260 178.571 176.300 0.018 0.000 1.143 166 R CA 1.663 57.770 56.100 0.012 0.000 0.968 166 R CB -0.276 30.024 30.300 0.000 0.000 0.863 166 R HN 0.424 nan 8.270 nan 0.000 0.444 167 A N 0.789 123.586 122.820 -0.039 0.000 1.930 167 A HA -0.113 4.206 4.320 -0.002 0.000 0.217 167 A C 2.130 179.795 177.584 0.136 0.000 1.175 167 A CA 1.247 53.289 52.037 0.008 0.000 0.627 167 A CB -0.383 18.501 19.000 -0.193 0.000 0.815 167 A HN 0.353 nan 8.150 nan 0.000 0.443 168 I N -0.658 119.973 120.570 0.102 0.000 2.179 168 I HA -0.225 3.943 4.170 -0.002 0.000 0.242 168 I C 2.534 178.738 176.117 0.145 0.000 1.088 168 I CA 1.819 63.185 61.300 0.110 0.000 1.357 168 I CB -0.296 37.740 38.000 0.060 0.000 1.051 168 I HN 0.415 nan 8.210 nan 0.000 0.409 169 E N 1.289 121.552 120.200 0.106 0.000 2.204 169 E HA -0.198 4.151 4.350 -0.002 0.000 0.195 169 E C 2.140 178.810 176.600 0.116 0.000 0.990 169 E CA 1.445 57.901 56.400 0.094 0.000 0.821 169 E CB -0.139 29.595 29.700 0.058 0.000 0.750 169 E HN 0.392 nan 8.360 nan 0.000 0.477 170 M N -0.937 118.756 119.600 0.155 0.000 2.349 170 M HA -0.060 4.419 4.480 -0.002 0.000 0.266 170 M C 1.546 177.980 176.300 0.225 0.000 1.076 170 M CA 0.689 56.101 55.300 0.187 0.000 1.126 170 M CB -0.231 32.511 32.600 0.236 0.000 1.392 170 M HN 0.156 nan 8.290 nan 0.000 0.440 171 Y N 2.181 122.559 120.300 0.131 0.000 2.151 171 Y HA -0.190 4.359 4.550 -0.002 0.000 0.284 171 Y C 0.979 176.858 175.900 -0.036 0.000 1.166 171 Y CA 1.380 59.514 58.100 0.057 0.000 1.163 171 Y CB -0.168 38.337 38.460 0.075 0.000 0.974 171 Y HN 0.078 nan 8.280 nan 0.000 0.511 172 K N 0.000 120.439 120.400 0.065 0.000 2.780 172 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 172 K CA 0.000 56.268 56.287 -0.032 0.000 0.838 172 K CB 0.000 32.523 32.500 0.038 0.000 1.064 172 K HN 0.000 nan 8.250 nan 0.000 0.543