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 3jvb_1_A DATA FIRST_RESID 10 DATA SEQUENCE GKTYVYDNRY WKNLGGVIKN AKRRKHEXXX EKVEREFDSL DKYLVAEDPF DATA SEQUENCE CGPGKNQKLT LFKEIRNIKP DTMKLIVNWS GKEFLRETWT RFMEDSFPIV DATA SEQUENCE NDQEVMDVFL VINMRSTKPN RCFRFLAQHA LRXXXXYVPH EIIRIVEPSY DATA SEQUENCE VGNNEYRISL AXXXXXXXXX XXXXXXTNSF EHFINXXXXX XXXKPIVYIG DATA SEQUENCE TDSAEDEEVL FEVSLVFKIK EFAPDAPLFS GPAY 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 10 G C 0.000 174.929 174.900 0.048 0.000 0.946 10 G CA 0.000 45.138 45.100 0.063 0.000 0.502 11 K N -0.232 120.199 120.400 0.052 0.000 2.393 11 K HA 0.984 5.303 4.320 -0.000 0.000 0.241 11 K C 0.133 176.736 176.600 0.004 0.000 1.055 11 K CA -0.396 55.872 56.287 -0.032 0.000 0.951 11 K CB 1.004 33.397 32.500 -0.177 0.000 1.285 11 K HN 0.914 nan 8.250 nan 0.000 0.500 12 T N 1.127 115.631 114.554 -0.083 0.000 2.809 12 T HA 0.549 4.899 4.350 -0.000 0.000 0.284 12 T C -1.315 173.329 174.700 -0.094 0.000 0.992 12 T CA -0.096 62.024 62.100 0.033 0.000 0.957 12 T CB -0.011 68.904 68.868 0.078 0.000 0.942 12 T HN 0.387 nan 8.240 nan 0.000 0.439 13 Y N 1.289 121.692 120.300 0.172 0.000 2.420 13 Y HA 0.632 5.182 4.550 -0.000 0.000 0.334 13 Y C 0.073 176.056 175.900 0.139 0.000 1.094 13 Y CA -0.952 57.197 58.100 0.082 0.000 1.126 13 Y CB 1.492 39.995 38.460 0.071 0.000 1.217 13 Y HN 0.299 nan 8.280 nan 0.000 0.462 14 V N 3.248 123.209 119.914 0.079 0.000 2.531 14 V HA 0.354 4.474 4.120 -0.000 0.000 0.301 14 V C -1.461 174.539 176.094 -0.157 0.000 1.034 14 V CA -1.170 61.106 62.300 -0.039 0.000 0.865 14 V CB 1.186 32.904 31.823 -0.176 0.000 0.995 14 V HN 0.571 nan 8.190 nan 0.000 0.424 15 Y N 1.028 121.388 120.300 0.100 0.000 2.327 15 Y HA 0.468 5.018 4.550 -0.000 0.000 0.325 15 Y C 0.790 176.734 175.900 0.074 0.000 0.999 15 Y CA -0.063 58.065 58.100 0.046 0.000 1.195 15 Y CB 1.669 40.104 38.460 -0.041 0.000 1.132 15 Y HN 0.939 nan 8.280 nan 0.000 0.455 16 D N 2.696 123.179 120.400 0.138 0.000 2.810 16 D HA -0.276 4.364 4.640 -0.000 0.000 0.224 16 D C 0.487 176.818 176.300 0.051 0.000 1.222 16 D CA 1.080 55.130 54.000 0.083 0.000 0.698 16 D CB -1.558 39.302 40.800 0.100 0.000 0.961 16 D HN 0.813 nan 8.370 nan 0.000 0.403 17 N N -1.759 116.920 118.700 -0.036 0.000 2.778 17 N HA -0.190 4.550 4.740 -0.000 0.000 0.249 17 N C 0.031 175.465 175.510 -0.126 0.000 1.069 17 N CA 1.618 54.617 53.050 -0.085 0.000 0.831 17 N CB -0.725 37.786 38.487 0.039 0.000 1.142 17 N HN 0.973 nan 8.380 nan 0.000 0.573 18 R N -0.110 120.326 120.500 -0.106 0.000 2.460 18 R HA 0.403 4.743 4.340 -0.000 0.000 0.303 18 R C -0.572 175.613 176.300 -0.191 0.000 0.968 18 R CA -0.457 55.618 56.100 -0.041 0.000 0.889 18 R CB 0.843 31.228 30.300 0.142 0.000 1.123 18 R HN 0.042 nan 8.270 nan 0.000 0.455 19 Y N 1.131 121.386 120.300 -0.073 0.000 2.361 19 Y HA 0.341 4.891 4.550 -0.000 0.000 0.332 19 Y C -0.433 175.353 175.900 -0.190 0.000 1.101 19 Y CA -0.413 57.697 58.100 0.017 0.000 1.137 19 Y CB 1.239 39.705 38.460 0.011 0.000 1.207 19 Y HN 0.445 nan 8.280 nan 0.000 0.463 20 W N 2.960 124.424 121.300 0.274 0.000 2.883 20 W HA 0.630 5.290 4.660 -0.000 0.000 0.335 20 W C -0.937 175.735 176.519 0.255 0.000 1.083 20 W CA -1.023 56.470 57.345 0.247 0.000 1.233 20 W CB 1.526 31.157 29.460 0.284 0.000 1.412 20 W HN 0.142 nan 8.180 nan 0.000 0.490 21 K N 1.669 122.301 120.400 0.386 0.000 2.385 21 K HA 0.381 4.701 4.320 -0.000 0.000 0.248 21 K C -0.793 175.963 176.600 0.260 0.000 0.955 21 K CA -1.346 55.110 56.287 0.282 0.000 0.816 21 K CB 2.180 34.780 32.500 0.166 0.000 1.250 21 K HN 0.438 nan 8.250 nan 0.000 0.434 22 N N 1.468 120.299 118.700 0.220 0.000 2.483 22 N HA -0.054 4.685 4.740 -0.000 0.000 0.264 22 N C 1.072 176.656 175.510 0.124 0.000 1.197 22 N CA -0.166 52.987 53.050 0.172 0.000 0.927 22 N CB 0.419 38.997 38.487 0.152 0.000 1.065 22 N HN 0.414 nan 8.380 nan 0.000 0.461 23 L N 3.001 124.288 121.223 0.108 0.000 2.079 23 L HA -0.047 4.293 4.340 -0.000 0.000 0.210 23 L C 1.961 178.869 176.870 0.062 0.000 1.081 23 L CA 1.834 56.722 54.840 0.081 0.000 0.752 23 L CB -1.046 41.056 42.059 0.071 0.000 0.896 23 L HN 0.756 nan 8.230 nan 0.000 0.433 24 G N -1.199 107.637 108.800 0.060 0.000 2.433 24 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.216 24 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.216 24 G C 1.539 176.466 174.900 0.045 0.000 1.186 24 G CA 0.569 45.698 45.100 0.047 0.000 0.779 24 G HN 0.583 nan 8.290 nan 0.000 0.543 25 G N 0.246 109.078 108.800 0.053 0.000 2.442 25 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.219 25 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.219 25 G C 1.776 176.702 174.900 0.043 0.000 1.141 25 G CA 1.225 46.353 45.100 0.048 0.000 0.763 25 G HN 0.337 nan 8.290 nan 0.000 0.554 26 V N 0.940 120.884 119.914 0.050 0.000 2.307 26 V HA -0.119 4.001 4.120 -0.000 0.000 0.245 26 V C 2.766 178.879 176.094 0.032 0.000 1.045 26 V CA 1.534 63.859 62.300 0.042 0.000 1.024 26 V CB -0.310 31.542 31.823 0.049 0.000 0.651 26 V HN 0.393 nan 8.190 nan 0.000 0.449 27 I N 0.313 120.903 120.570 0.033 0.000 2.315 27 I HA -0.196 3.974 4.170 -0.000 0.000 0.248 27 I C 2.858 178.989 176.117 0.023 0.000 1.117 27 I CA 1.702 63.018 61.300 0.026 0.000 1.404 27 I CB -0.612 37.404 38.000 0.026 0.000 1.071 27 I HN 0.350 nan 8.210 nan 0.000 0.419 28 K N 0.739 121.154 120.400 0.026 0.000 2.026 28 K HA -0.190 4.129 4.320 -0.000 0.000 0.208 28 K C 1.759 178.371 176.600 0.021 0.000 1.048 28 K CA 2.017 58.318 56.287 0.023 0.000 0.929 28 K CB -1.201 31.314 32.500 0.025 0.000 0.713 28 K HN 0.326 nan 8.250 nan 0.000 0.439 29 N N 0.464 119.177 118.700 0.021 0.000 2.166 29 N HA -0.025 4.715 4.740 -0.000 0.000 0.186 29 N C 2.055 177.574 175.510 0.015 0.000 1.019 29 N CA 1.649 54.709 53.050 0.018 0.000 0.856 29 N CB -0.415 38.083 38.487 0.018 0.000 0.993 29 N HN 0.535 nan 8.380 nan 0.000 0.426 30 A N 1.041 123.870 122.820 0.015 0.000 1.930 30 A HA -0.065 4.255 4.320 -0.000 0.000 0.217 30 A C 2.046 179.638 177.584 0.013 0.000 1.175 30 A CA 1.166 53.210 52.037 0.013 0.000 0.627 30 A CB -0.243 18.764 19.000 0.013 0.000 0.815 30 A HN 0.194 nan 8.150 nan 0.000 0.443 31 K N -0.770 119.639 120.400 0.015 0.000 2.217 31 K HA -0.084 4.236 4.320 -0.000 0.000 0.202 31 K C 2.516 179.125 176.600 0.015 0.000 1.051 31 K CA 1.043 57.338 56.287 0.014 0.000 0.952 31 K CB -0.198 32.312 32.500 0.015 0.000 0.736 31 K HN 0.450 nan 8.250 nan 0.000 0.453 32 R N 1.272 121.781 120.500 0.016 0.000 2.148 32 R HA -0.060 4.280 4.340 -0.000 0.000 0.227 32 R C 2.299 178.608 176.300 0.015 0.000 1.103 32 R CA 1.705 57.815 56.100 0.016 0.000 0.983 32 R CB -1.472 28.837 30.300 0.016 0.000 0.874 32 R HN 0.379 nan 8.270 nan 0.000 0.451 33 R N 0.186 120.693 120.500 0.013 0.000 2.093 33 R HA 0.103 4.442 4.340 -0.000 0.000 0.224 33 R C 2.802 179.108 176.300 0.011 0.000 1.101 33 R CA 1.974 58.081 56.100 0.011 0.000 0.979 33 R CB -1.317 28.989 30.300 0.009 0.000 0.877 33 R HN 0.705 nan 8.270 nan 0.000 0.441 34 K N -0.382 120.025 120.400 0.011 0.000 2.097 34 K HA -0.087 4.233 4.320 -0.000 0.000 0.205 34 K C 2.454 179.061 176.600 0.012 0.000 1.050 34 K CA 2.078 58.371 56.287 0.010 0.000 0.938 34 K CB -1.654 30.851 32.500 0.010 0.000 0.718 34 K HN 0.981 nan 8.250 nan 0.000 0.442 35 H N -0.381 118.698 119.070 0.015 0.000 2.372 35 H HA 0.376 4.932 4.556 -0.000 0.000 0.301 35 H C 1.831 177.173 175.328 0.022 0.000 1.065 35 H CA 1.610 57.669 56.048 0.019 0.000 1.364 35 H CB -0.633 29.142 29.762 0.022 0.000 1.406 35 H HN 0.870 nan 8.280 nan 0.000 0.521 41 K N 0.655 121.043 120.400 -0.020 0.000 2.097 41 K HA 0.513 4.833 4.320 -0.000 0.000 0.205 41 K C 2.687 179.223 176.600 -0.107 0.000 1.050 41 K CA 2.231 58.489 56.287 -0.049 0.000 0.938 41 K CB -1.461 31.013 32.500 -0.043 0.000 0.718 41 K HN 1.365 nan 8.250 nan 0.000 0.442 42 V N 0.791 120.630 119.914 -0.125 0.000 2.548 42 V HA 0.020 4.140 4.120 -0.000 0.000 0.249 42 V C 2.511 178.373 176.094 -0.385 0.000 1.055 42 V CA 2.750 64.860 62.300 -0.317 0.000 1.065 42 V CB -1.273 30.441 31.823 -0.181 0.000 0.681 42 V HN 0.629 nan 8.190 nan 0.000 0.462 43 E N 0.605 120.791 120.200 -0.023 0.000 2.153 43 E HA -0.206 4.144 4.350 -0.000 0.000 0.194 43 E C 2.389 179.018 176.600 0.049 0.000 0.988 43 E CA 2.406 58.887 56.400 0.134 0.000 0.811 43 E CB -0.967 28.807 29.700 0.123 0.000 0.746 43 E HN 0.886 nan 8.360 nan 0.000 0.466 44 R N -0.022 120.459 120.500 -0.031 0.000 2.092 44 R HA 0.092 4.432 4.340 -0.000 0.000 0.231 44 R C 2.572 178.843 176.300 -0.049 0.000 1.119 44 R CA 2.376 58.460 56.100 -0.027 0.000 0.970 44 R CB -1.578 28.701 30.300 -0.036 0.000 0.864 44 R HN 0.773 nan 8.270 nan 0.000 0.440 45 E N 0.226 120.330 120.200 -0.159 0.000 2.072 45 E HA -0.030 4.319 4.350 -0.000 0.000 0.191 45 E C 1.908 178.449 176.600 -0.098 0.000 0.985 45 E CA 1.240 57.523 56.400 -0.195 0.000 0.801 45 E CB -0.578 28.899 29.700 -0.371 0.000 0.750 45 E HN 0.687 nan 8.360 nan 0.000 0.452 46 F N 1.503 121.468 119.950 0.026 0.000 2.186 46 F HA 0.048 4.575 4.527 -0.000 0.000 0.299 46 F C 2.910 178.730 175.800 0.034 0.000 1.090 46 F CA 1.115 59.132 58.000 0.030 0.000 1.307 46 F CB -1.006 38.007 39.000 0.022 0.000 1.019 46 F HN 0.384 nan 8.300 nan 0.000 0.489 47 D N -0.301 120.210 120.400 0.185 0.000 2.144 47 D HA -0.136 4.503 4.640 -0.000 0.000 0.199 47 D C 2.106 178.460 176.300 0.089 0.000 0.984 47 D CA 1.540 55.607 54.000 0.111 0.000 0.834 47 D CB -0.798 40.045 40.800 0.072 0.000 0.955 47 D HN 0.386 nan 8.370 nan 0.000 0.465 48 S N -0.077 115.677 115.700 0.090 0.000 2.395 48 S HA 0.045 4.514 4.470 -0.000 0.000 0.225 48 S C 2.134 176.843 174.600 0.182 0.000 1.027 48 S CA 0.711 58.972 58.200 0.103 0.000 0.965 48 S CB -0.274 62.977 63.200 0.084 0.000 0.812 48 S HN 0.525 nan 8.310 nan 0.000 0.482 49 L N 1.589 122.929 121.223 0.195 0.000 2.201 49 L HA -0.031 4.308 4.340 -0.000 0.000 0.212 49 L C 1.680 178.696 176.870 0.243 0.000 1.105 49 L CA 0.971 55.962 54.840 0.252 0.000 0.775 49 L CB -0.522 41.672 42.059 0.225 0.000 0.913 49 L HN 0.207 nan 8.230 nan 0.000 0.440 50 D N 0.465 120.958 120.400 0.155 0.000 2.371 50 D HA -0.103 4.537 4.640 -0.000 0.000 0.221 50 D C 2.192 178.497 176.300 0.009 0.000 0.986 50 D CA 0.990 55.041 54.000 0.085 0.000 0.899 50 D CB 0.183 41.023 40.800 0.065 0.000 0.902 50 D HN 0.308 nan 8.370 nan 0.000 0.530 51 K N 0.097 120.461 120.400 -0.061 0.000 2.486 51 K HA -0.022 4.298 4.320 -0.000 0.000 0.194 51 K C 0.355 176.614 176.600 -0.570 0.000 1.033 51 K CA 0.610 56.696 56.287 -0.335 0.000 1.004 51 K CB -0.523 31.693 32.500 -0.472 0.000 0.798 51 K HN 0.220 nan 8.250 nan 0.000 0.495 52 Y N -1.253 119.062 120.300 0.026 0.000 2.570 52 Y HA 0.666 5.216 4.550 -0.000 0.000 0.345 52 Y C -0.005 175.908 175.900 0.022 0.000 1.014 52 Y CA -1.567 56.547 58.100 0.023 0.000 1.063 52 Y CB 1.948 40.422 38.460 0.024 0.000 1.272 52 Y HN -0.077 nan 8.280 nan 0.000 0.477 53 L N 2.508 123.837 121.223 0.177 0.000 2.341 53 L HA 0.870 5.210 4.340 -0.000 0.000 0.267 53 L C -0.884 176.039 176.870 0.087 0.000 1.009 53 L CA -1.416 53.485 54.840 0.101 0.000 0.819 53 L CB 2.052 44.149 42.059 0.064 0.000 1.323 53 L HN 0.462 nan 8.230 nan 0.000 0.425 54 V N -1.051 118.898 119.914 0.058 0.000 2.680 54 V HA 0.908 5.027 4.120 -0.000 0.000 0.309 54 V C -0.007 176.105 176.094 0.031 0.000 1.052 54 V CA -0.755 61.569 62.300 0.041 0.000 0.908 54 V CB 1.516 33.357 31.823 0.031 0.000 1.001 54 V HN 0.835 nan 8.190 nan 0.000 0.431 55 A N 2.730 125.566 122.820 0.026 0.000 2.340 55 A HA 0.574 4.894 4.320 -0.000 0.000 0.268 55 A C 0.206 177.798 177.584 0.013 0.000 1.100 55 A CA -0.509 51.542 52.037 0.023 0.000 0.803 55 A CB 0.121 19.137 19.000 0.025 0.000 1.043 55 A HN 0.950 nan 8.150 nan 0.000 0.488 56 E N 1.268 121.477 120.200 0.015 0.000 2.338 56 E HA 0.047 4.397 4.350 -0.000 0.000 0.272 56 E C -0.562 176.036 176.600 -0.004 0.000 1.029 56 E CA -0.385 56.019 56.400 0.007 0.000 0.872 56 E CB 0.856 30.564 29.700 0.015 0.000 1.015 56 E HN 0.713 nan 8.360 nan 0.000 0.417 57 D N 4.762 125.146 120.400 -0.026 0.000 2.487 57 D HA -0.046 4.594 4.640 -0.000 0.000 0.243 57 D C -1.403 174.870 176.300 -0.045 0.000 1.154 57 D CA -1.258 52.698 54.000 -0.072 0.000 0.876 57 D CB 1.045 41.794 40.800 -0.084 0.000 1.161 57 D HN 0.201 nan 8.370 nan 0.000 0.478 58 P HA -0.142 nan 4.420 nan 0.000 0.218 58 P C 1.382 178.793 177.300 0.185 0.000 1.149 58 P CA 0.773 63.902 63.100 0.048 0.000 0.817 58 P CB -0.011 31.709 31.700 0.035 0.000 0.785 59 F N -0.325 119.520 119.950 -0.174 0.000 2.456 59 F HA -0.012 4.514 4.527 -0.000 0.000 0.298 59 F C 2.343 178.097 175.800 -0.077 0.000 1.104 59 F CA -0.350 57.570 58.000 -0.133 0.000 1.435 59 F CB -1.627 37.276 39.000 -0.163 0.000 1.078 59 F HN 0.036 nan 8.300 nan 0.000 0.546 60 C N -0.702 118.663 119.300 0.109 0.000 2.780 60 C HA 0.455 4.915 4.460 -0.000 0.000 0.267 60 C C 1.855 176.865 174.990 0.034 0.000 1.266 60 C CA -0.133 58.915 59.018 0.049 0.000 1.709 60 C CB -1.247 26.505 27.740 0.021 0.000 1.975 60 C HN 0.334 nan 8.230 nan 0.000 0.582 61 G N 1.155 109.982 108.800 0.045 0.000 2.543 61 G HA2 0.490 4.450 3.960 -0.000 0.000 0.290 61 G HA3 0.490 4.450 3.960 -0.000 0.000 0.290 61 G C -2.558 172.362 174.900 0.032 0.000 1.310 61 G CA -0.511 44.610 45.100 0.035 0.000 1.025 61 G HN 0.123 nan 8.290 nan 0.000 0.502 62 P HA 0.366 nan 4.420 nan 0.000 0.269 62 P C 0.500 177.808 177.300 0.013 0.000 1.211 62 P CA 1.400 64.505 63.100 0.009 0.000 0.781 62 P CB 0.387 32.092 31.700 0.007 0.000 0.877 63 G N 0.356 109.146 108.800 -0.017 0.000 2.716 63 G HA2 -0.164 3.795 3.960 -0.000 0.000 0.686 63 G HA3 -0.164 3.795 3.960 -0.000 0.000 0.686 63 G C -0.903 173.989 174.900 -0.013 0.000 1.337 63 G CA -0.851 44.238 45.100 -0.019 0.000 0.829 63 G HN 0.552 nan 8.290 nan 0.000 0.599 64 K N 0.981 121.368 120.400 -0.021 0.000 2.258 64 K HA 0.291 4.610 4.320 -0.000 0.000 0.264 64 K C 0.337 176.924 176.600 -0.022 0.000 1.007 64 K CA -0.454 55.817 56.287 -0.027 0.000 0.941 64 K CB 0.372 32.854 32.500 -0.030 0.000 0.966 64 K HN 0.494 nan 8.250 nan 0.000 0.480 65 N N 2.424 121.086 118.700 -0.064 0.000 2.430 65 N HA 0.106 4.845 4.740 -0.000 0.000 0.292 65 N C -1.148 174.314 175.510 -0.080 0.000 1.051 65 N CA -0.380 52.592 53.050 -0.129 0.000 0.917 65 N CB 1.715 40.056 38.487 -0.243 0.000 1.164 65 N HN 0.453 nan 8.380 nan 0.000 0.484 66 Q N 1.437 121.218 119.800 -0.032 0.000 2.533 66 Q HA 0.149 4.489 4.340 -0.000 0.000 0.251 66 Q C -1.260 174.770 176.000 0.049 0.000 0.966 66 Q CA -0.552 55.258 55.803 0.011 0.000 0.714 66 Q CB 0.932 29.703 28.738 0.055 0.000 1.284 66 Q HN 0.388 nan 8.270 nan 0.000 0.478 67 K N 5.490 125.879 120.400 -0.018 0.000 2.273 67 K HA 0.275 4.595 4.320 -0.000 0.000 0.287 67 K C -0.967 175.656 176.600 0.037 0.000 1.089 67 K CA -0.291 55.998 56.287 0.003 0.000 0.909 67 K CB 0.286 32.757 32.500 -0.049 0.000 1.123 67 K HN 0.610 nan 8.250 nan 0.000 0.473 68 L N 5.143 126.429 121.223 0.105 0.000 2.288 68 L HA 0.200 4.539 4.340 -0.000 0.000 0.283 68 L C -0.099 176.825 176.870 0.090 0.000 1.072 68 L CA -0.689 54.207 54.840 0.094 0.000 0.862 68 L CB 0.994 43.143 42.059 0.150 0.000 1.245 68 L HN 0.579 nan 8.230 nan 0.000 0.432 69 T N 3.729 118.311 114.554 0.047 0.000 2.769 69 T HA 0.216 4.565 4.350 -0.000 0.000 0.293 69 T C 1.464 176.191 174.700 0.045 0.000 0.931 69 T CA -0.245 61.869 62.100 0.023 0.000 1.139 69 T CB 1.178 70.049 68.868 0.005 0.000 0.881 69 T HN 0.418 nan 8.240 nan 0.000 0.532 70 L N 2.314 123.551 121.223 0.022 0.000 2.130 70 L HA 0.334 4.673 4.340 -0.000 0.000 0.200 70 L C 0.403 177.410 176.870 0.229 0.000 1.075 70 L CA 0.609 55.534 54.840 0.143 0.000 0.768 70 L CB -0.083 42.129 42.059 0.256 0.000 0.933 70 L HN 0.724 nan 8.230 nan 0.000 0.451 71 F N -3.378 116.609 119.950 0.060 0.000 2.858 71 F HA 0.590 5.117 4.527 -0.000 0.000 0.319 71 F C -1.259 174.567 175.800 0.044 0.000 1.166 71 F CA -1.566 56.457 58.000 0.039 0.000 0.899 71 F CB 0.923 39.932 39.000 0.014 0.000 1.332 71 F HN -0.393 nan 8.300 nan 0.000 0.461 72 K N 0.922 121.490 120.400 0.280 0.000 2.208 72 K HA 0.622 4.942 4.320 -0.000 0.000 0.247 72 K C -1.480 175.324 176.600 0.341 0.000 0.953 72 K CA -0.691 55.722 56.287 0.210 0.000 0.837 72 K CB 2.438 35.015 32.500 0.128 0.000 1.131 72 K HN 0.893 nan 8.250 nan 0.000 0.431 73 E N 1.812 122.196 120.200 0.306 0.000 2.363 73 E HA 0.341 4.691 4.350 -0.000 0.000 0.281 73 E C -1.595 175.191 176.600 0.310 0.000 0.953 73 E CA -0.540 56.039 56.400 0.297 0.000 0.778 73 E CB 1.680 31.590 29.700 0.350 0.000 1.220 73 E HN 0.428 nan 8.360 nan 0.000 0.431 74 I N 3.120 123.826 120.570 0.226 0.000 2.465 74 I HA 0.523 4.693 4.170 -0.000 0.000 0.291 74 I C -0.466 175.779 176.117 0.212 0.000 1.014 74 I CA -0.713 60.706 61.300 0.198 0.000 1.093 74 I CB 1.515 39.578 38.000 0.104 0.000 1.267 74 I HN 0.240 nan 8.210 nan 0.000 0.431 75 R N 4.284 124.946 120.500 0.270 0.000 2.686 75 R HA 0.431 4.771 4.340 -0.000 0.000 0.283 75 R C -1.159 175.240 176.300 0.166 0.000 0.978 75 R CA -0.887 55.351 56.100 0.231 0.000 0.897 75 R CB 1.941 32.437 30.300 0.326 0.000 1.192 75 R HN 0.512 nan 8.270 nan 0.000 0.457 76 N N 3.104 121.865 118.700 0.102 0.000 2.439 76 N HA 0.332 5.072 4.740 -0.000 0.000 0.249 76 N C -0.446 175.095 175.510 0.052 0.000 1.003 76 N CA -0.212 52.873 53.050 0.057 0.000 0.942 76 N CB 1.345 39.851 38.487 0.032 0.000 1.115 76 N HN 0.386 nan 8.380 nan 0.000 0.505 77 I N 2.178 122.771 120.570 0.038 0.000 2.321 77 I HA 0.223 4.393 4.170 -0.000 0.000 0.291 77 I C 0.394 176.491 176.117 -0.034 0.000 0.998 77 I CA -0.731 60.585 61.300 0.027 0.000 1.227 77 I CB 1.030 39.073 38.000 0.072 0.000 1.368 77 I HN 0.026 nan 8.210 nan 0.000 0.466 78 K N 7.455 127.841 120.400 -0.024 0.000 2.237 78 K HA 0.326 4.646 4.320 -0.000 0.000 0.270 78 K C -2.402 174.163 176.600 -0.058 0.000 1.015 78 K CA -1.278 54.984 56.287 -0.042 0.000 0.949 78 K CB 0.287 32.771 32.500 -0.027 0.000 0.976 78 K HN 0.193 nan 8.250 nan 0.000 0.472 79 P HA -0.024 nan 4.420 nan 0.000 0.266 79 P C -0.619 176.647 177.300 -0.056 0.000 1.195 79 P CA 0.497 63.552 63.100 -0.074 0.000 0.768 79 P CB 0.424 32.083 31.700 -0.069 0.000 0.838 80 D N -0.884 119.482 120.400 -0.057 0.000 3.076 80 D HA -0.152 4.487 4.640 -0.000 0.000 0.218 80 D C -0.262 176.007 176.300 -0.051 0.000 1.156 80 D CA 1.993 55.963 54.000 -0.051 0.000 0.921 80 D CB -1.326 39.449 40.800 -0.042 0.000 1.113 80 D HN 0.563 nan 8.370 nan 0.000 0.418 81 T N -3.252 111.275 114.554 -0.045 0.000 2.888 81 T HA 0.790 5.140 4.350 -0.000 0.000 0.288 81 T C 0.008 174.701 174.700 -0.011 0.000 1.063 81 T CA -0.957 61.121 62.100 -0.036 0.000 1.010 81 T CB 1.916 70.769 68.868 -0.024 0.000 1.214 81 T HN 0.080 nan 8.240 nan 0.000 0.533 82 M N 1.048 120.654 119.600 0.009 0.000 2.446 82 M HA 0.494 4.974 4.480 -0.000 0.000 0.294 82 M C -0.829 175.575 176.300 0.173 0.000 1.158 82 M CA -0.783 54.567 55.300 0.084 0.000 0.899 82 M CB 2.924 35.565 32.600 0.069 0.000 1.687 82 M HN 0.555 nan 8.290 nan 0.000 0.455 83 K N 1.632 122.144 120.400 0.187 0.000 2.203 83 K HA 0.547 4.867 4.320 -0.000 0.000 0.251 83 K C -1.194 175.450 176.600 0.073 0.000 0.944 83 K CA -1.012 55.370 56.287 0.158 0.000 0.829 83 K CB 2.337 34.889 32.500 0.085 0.000 1.125 83 K HN 0.489 nan 8.250 nan 0.000 0.430 84 L N 4.039 125.226 121.223 -0.059 0.000 2.462 84 L HA 0.011 4.351 4.340 -0.000 0.000 0.272 84 L C 0.654 177.310 176.870 -0.357 0.000 1.166 84 L CA 0.417 54.971 54.840 -0.475 0.000 0.880 84 L CB 0.322 42.136 42.059 -0.409 0.000 1.142 84 L HN 0.649 nan 8.230 nan 0.000 0.473 85 I N 5.046 125.360 120.570 -0.427 0.000 2.731 85 I HA 0.159 4.329 4.170 -0.000 0.000 0.260 85 I C 0.448 176.379 176.117 -0.309 0.000 1.138 85 I CA 0.783 61.838 61.300 -0.407 0.000 1.461 85 I CB -0.247 37.432 38.000 -0.536 0.000 1.128 85 I HN 0.391 nan 8.210 nan 0.000 0.438 86 V N 1.422 121.116 119.914 -0.366 0.000 2.686 86 V HA 0.437 4.556 4.120 -0.000 0.000 0.306 86 V C -0.496 175.318 176.094 -0.467 0.000 1.065 86 V CA -0.427 61.571 62.300 -0.503 0.000 0.894 86 V CB 2.302 33.710 31.823 -0.692 0.000 1.004 86 V HN 0.227 nan 8.190 nan 0.000 0.424 87 N N 5.380 123.833 118.700 -0.412 0.000 2.365 87 N HA 0.193 4.933 4.740 -0.000 0.000 0.257 87 N C -0.510 175.001 175.510 0.002 0.000 1.287 87 N CA -0.504 52.439 53.050 -0.178 0.000 0.882 87 N CB 0.246 38.651 38.487 -0.138 0.000 1.250 87 N HN 0.681 nan 8.380 nan 0.000 0.507 88 W N 1.744 123.042 121.300 -0.004 0.000 2.209 88 W HA 0.333 4.993 4.660 -0.001 0.000 0.344 88 W C 0.740 177.292 176.519 0.055 0.000 1.285 88 W CA -1.645 55.727 57.345 0.045 0.000 1.267 88 W CB -1.083 28.456 29.460 0.131 0.000 1.167 88 W HN 0.062 nan 8.180 nan 0.000 0.574 89 S N 1.145 117.036 115.700 0.319 0.000 2.624 89 S HA 0.457 4.927 4.470 -0.000 0.000 0.263 89 S C 1.312 176.022 174.600 0.183 0.000 1.287 89 S CA -0.228 58.091 58.200 0.198 0.000 0.990 89 S CB 1.017 64.303 63.200 0.142 0.000 0.950 89 S HN 0.925 nan 8.310 nan 0.000 0.561 90 G N 0.603 109.480 108.800 0.130 0.000 2.440 90 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.218 90 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.218 90 G C 1.300 176.301 174.900 0.168 0.000 1.154 90 G CA 1.074 46.254 45.100 0.133 0.000 0.767 90 G HN 0.772 nan 8.290 nan 0.000 0.552 91 K N -0.034 120.458 120.400 0.155 0.000 2.097 91 K HA -0.086 4.233 4.320 -0.000 0.000 0.206 91 K C 2.397 179.122 176.600 0.209 0.000 1.049 91 K CA 1.473 57.882 56.287 0.204 0.000 0.933 91 K CB -0.066 32.539 32.500 0.174 0.000 0.717 91 K HN 0.283 nan 8.250 nan 0.000 0.442 92 E N -0.110 120.192 120.200 0.170 0.000 2.107 92 E HA -0.160 4.190 4.350 -0.000 0.000 0.191 92 E C 1.590 178.254 176.600 0.106 0.000 0.982 92 E CA 0.974 57.471 56.400 0.160 0.000 0.809 92 E CB -0.261 29.585 29.700 0.242 0.000 0.756 92 E HN 0.339 nan 8.360 nan 0.000 0.459 93 F N 0.594 120.420 119.950 -0.206 0.000 2.134 93 F HA -0.091 4.436 4.527 -0.000 0.000 0.299 93 F C 1.609 177.215 175.800 -0.323 0.000 1.097 93 F CA 1.379 58.922 58.000 -0.762 0.000 1.264 93 F CB -0.321 37.945 39.000 -1.224 0.000 1.001 93 F HN 0.034 nan 8.300 nan 0.000 0.479 94 L N 0.032 121.063 121.223 -0.321 0.000 2.093 94 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 94 L C 2.798 179.678 176.870 0.015 0.000 1.085 94 L CA 1.405 56.181 54.840 -0.106 0.000 0.755 94 L CB -0.755 41.483 42.059 0.298 0.000 0.904 94 L HN 0.114 nan 8.230 nan 0.000 0.435 95 R N 0.377 120.760 120.500 -0.196 0.000 2.070 95 R HA -0.227 4.113 4.340 -0.000 0.000 0.233 95 R C 2.248 178.355 176.300 -0.321 0.000 1.137 95 R CA 1.834 57.458 56.100 -0.794 0.000 0.945 95 R CB -0.041 29.838 30.300 -0.701 0.000 0.845 95 R HN 0.164 nan 8.270 nan 0.000 0.430 96 E N -0.279 119.838 120.200 -0.139 0.000 2.077 96 E HA -0.114 4.236 4.350 -0.000 0.000 0.193 96 E C 1.788 178.383 176.600 -0.009 0.000 0.989 96 E CA 2.062 58.464 56.400 0.004 0.000 0.800 96 E CB -0.264 29.557 29.700 0.201 0.000 0.746 96 E HN 0.319 nan 8.360 nan 0.000 0.452 97 T N -0.429 114.040 114.554 -0.142 0.000 2.652 97 T HA -0.190 4.160 4.350 -0.000 0.000 0.267 97 T C 1.373 176.075 174.700 0.003 0.000 1.039 97 T CA 1.525 63.571 62.100 -0.090 0.000 1.153 97 T CB -0.716 67.916 68.868 -0.394 0.000 0.863 97 T HN 0.413 nan 8.240 nan 0.000 0.428 98 W N 1.730 122.894 121.300 -0.227 0.000 2.354 98 W HA -0.198 4.462 4.660 -0.000 0.000 0.315 98 W C 2.477 178.935 176.519 -0.101 0.000 1.206 98 W CA 1.866 59.068 57.345 -0.237 0.000 1.290 98 W CB -0.817 28.485 29.460 -0.264 0.000 1.152 98 W HN 0.146 nan 8.180 nan 0.000 0.489 99 T N 1.300 115.909 114.554 0.092 0.000 2.652 99 T HA -0.236 4.114 4.350 -0.000 0.000 0.267 99 T C 1.814 176.420 174.700 -0.158 0.000 1.039 99 T CA 1.768 63.852 62.100 -0.026 0.000 1.153 99 T CB -0.389 68.513 68.868 0.057 0.000 0.863 99 T HN 0.043 nan 8.240 nan 0.000 0.428 100 R N 0.405 120.863 120.500 -0.070 0.000 2.081 100 R HA 0.049 4.389 4.340 -0.000 0.000 0.235 100 R C 2.169 178.379 176.300 -0.151 0.000 1.131 100 R CA 0.930 56.994 56.100 -0.061 0.000 0.960 100 R CB -1.257 29.068 30.300 0.042 0.000 0.856 100 R HN 0.441 nan 8.270 nan 0.000 0.436 101 F N 1.525 121.266 119.950 -0.349 0.000 2.075 101 F HA -0.167 4.360 4.527 -0.000 0.000 0.297 101 F C 2.276 177.781 175.800 -0.492 0.000 1.113 101 F CA 1.500 59.165 58.000 -0.557 0.000 1.218 101 F CB -0.136 38.402 39.000 -0.769 0.000 0.984 101 F HN -0.162 nan 8.300 nan 0.000 0.472 102 M N 0.051 119.290 119.600 -0.601 0.000 2.132 102 M HA -0.165 4.315 4.480 -0.000 0.000 0.263 102 M C 2.241 178.340 176.300 -0.336 0.000 1.065 102 M CA 1.444 56.412 55.300 -0.553 0.000 1.122 102 M CB -1.435 30.591 32.600 -0.956 0.000 1.365 102 M HN 0.264 nan 8.290 nan 0.000 0.411 103 E N 0.947 120.948 120.200 -0.332 0.000 2.058 103 E HA -0.250 4.100 4.350 -0.000 0.000 0.194 103 E C 1.414 177.899 176.600 -0.192 0.000 0.997 103 E CA 1.920 58.197 56.400 -0.205 0.000 0.801 103 E CB -0.179 29.431 29.700 -0.151 0.000 0.746 103 E HN 0.490 nan 8.360 nan 0.000 0.450 104 D N -0.531 119.711 120.400 -0.263 0.000 2.123 104 D HA -0.041 4.599 4.640 -0.000 0.000 0.200 104 D C 2.007 178.117 176.300 -0.317 0.000 0.976 104 D CA 1.565 55.409 54.000 -0.259 0.000 0.831 104 D CB -0.016 40.624 40.800 -0.265 0.000 0.974 104 D HN 0.019 nan 8.370 nan 0.000 0.469 105 S N -0.788 114.609 115.700 -0.505 0.000 2.371 105 S HA 0.001 4.471 4.470 -0.000 0.000 0.224 105 S C 0.492 174.857 174.600 -0.391 0.000 1.029 105 S CA 0.010 57.864 58.200 -0.577 0.000 0.978 105 S CB -0.386 62.181 63.200 -1.055 0.000 0.833 105 S HN 0.221 nan 8.310 nan 0.000 0.466 106 F N 3.713 123.457 119.950 -0.343 0.000 2.602 106 F HA 0.128 4.655 4.527 -0.001 0.000 0.385 106 F C -1.497 174.207 175.800 -0.160 0.000 1.063 106 F CA -1.627 56.239 58.000 -0.222 0.000 1.233 106 F CB -0.009 38.877 39.000 -0.189 0.000 1.067 106 F HN 0.119 nan 8.300 nan 0.000 0.564 107 P HA 0.254 nan 4.420 nan 0.000 0.280 107 P C -0.625 176.408 177.300 -0.446 0.000 1.244 107 P CA -0.209 62.773 63.100 -0.195 0.000 0.784 107 P CB 1.028 32.702 31.700 -0.043 0.000 0.913 108 I N 3.139 123.239 120.570 -0.783 0.000 2.308 108 I HA 0.000 4.170 4.170 -0.000 0.000 0.293 108 I C 1.726 177.660 176.117 -0.305 0.000 1.078 108 I CA -0.310 60.665 61.300 -0.542 0.000 1.292 108 I CB 0.964 38.604 38.000 -0.601 0.000 1.423 108 I HN 0.131 nan 8.210 nan 0.000 0.493 109 V N 5.912 125.707 119.914 -0.198 0.000 2.407 109 V HA -0.044 4.076 4.120 -0.000 0.000 0.245 109 V C 0.971 177.021 176.094 -0.073 0.000 1.041 109 V CA 1.372 63.602 62.300 -0.118 0.000 1.040 109 V CB -0.461 31.301 31.823 -0.101 0.000 0.671 109 V HN 0.717 nan 8.190 nan 0.000 0.455 110 N N -0.316 118.350 118.700 -0.057 0.000 2.457 110 N HA 0.295 5.035 4.740 -0.000 0.000 0.290 110 N C -1.183 174.342 175.510 0.026 0.000 1.232 110 N CA -0.671 52.375 53.050 -0.005 0.000 0.852 110 N CB 0.855 39.350 38.487 0.014 0.000 1.313 110 N HN 0.099 nan 8.380 nan 0.000 0.522 111 D N 1.426 121.868 120.400 0.070 0.000 2.417 111 D HA 0.080 4.719 4.640 -0.000 0.000 0.250 111 D C 0.253 176.684 176.300 0.219 0.000 1.166 111 D CA 0.561 54.619 54.000 0.097 0.000 0.881 111 D CB 0.438 41.267 40.800 0.049 0.000 1.164 111 D HN 0.380 nan 8.370 nan 0.000 0.467 112 Q N 0.092 120.007 119.800 0.191 0.000 2.456 112 Q HA 0.548 4.888 4.340 -0.000 0.000 0.284 112 Q C -1.113 175.021 176.000 0.223 0.000 1.061 112 Q CA -1.109 54.840 55.803 0.243 0.000 0.799 112 Q CB 2.504 31.319 28.738 0.130 0.000 1.445 112 Q HN 0.324 nan 8.270 nan 0.000 0.411 113 E N 1.501 121.850 120.200 0.249 0.000 2.199 113 E HA 0.354 4.704 4.350 -0.000 0.000 0.265 113 E C -1.317 175.372 176.600 0.148 0.000 0.882 113 E CA -0.923 55.594 56.400 0.196 0.000 0.759 113 E CB 2.080 31.933 29.700 0.255 0.000 1.148 113 E HN 0.521 nan 8.360 nan 0.000 0.412 114 V N 7.198 127.182 119.914 0.117 0.000 2.352 114 V HA 0.011 4.131 4.120 -0.000 0.000 0.253 114 V C 1.311 177.450 176.094 0.074 0.000 1.083 114 V CA 0.290 62.653 62.300 0.105 0.000 0.993 114 V CB 0.101 31.962 31.823 0.064 0.000 1.111 114 V HN 0.918 nan 8.190 nan 0.000 0.490 115 M N 1.745 121.397 119.600 0.086 0.000 2.213 115 M HA 0.026 4.505 4.480 -0.000 0.000 0.263 115 M C 0.615 176.932 176.300 0.027 0.000 1.062 115 M CA 1.568 56.910 55.300 0.071 0.000 1.105 115 M CB 0.056 32.712 32.600 0.094 0.000 1.385 115 M HN 0.645 nan 8.290 nan 0.000 0.417 116 D N -1.800 118.599 120.400 -0.003 0.000 2.798 116 D HA 0.302 4.942 4.640 -0.000 0.000 0.265 116 D C -1.885 174.289 176.300 -0.210 0.000 1.223 116 D CA -0.299 53.621 54.000 -0.134 0.000 0.743 116 D CB 1.949 42.650 40.800 -0.167 0.000 1.276 116 D HN -0.217 nan 8.370 nan 0.000 0.421 117 V N 2.077 121.751 119.914 -0.399 0.000 2.483 117 V HA 0.546 4.666 4.120 -0.000 0.000 0.297 117 V C -0.528 175.340 176.094 -0.376 0.000 1.027 117 V CA -0.661 61.334 62.300 -0.508 0.000 0.855 117 V CB 1.324 32.667 31.823 -0.800 0.000 0.995 117 V HN 0.376 nan 8.190 nan 0.000 0.424 118 F N 4.289 124.181 119.950 -0.096 0.000 2.420 118 F HA 0.581 5.108 4.527 -0.000 0.000 0.342 118 F C -0.039 175.785 175.800 0.040 0.000 1.113 118 F CA -0.654 57.357 58.000 0.019 0.000 1.059 118 F CB 1.813 40.928 39.000 0.192 0.000 1.128 118 F HN 0.360 nan 8.300 nan 0.000 0.475 119 L N 5.611 126.943 121.223 0.182 0.000 2.295 119 L HA 0.494 4.834 4.340 -0.000 0.000 0.288 119 L C -0.888 176.091 176.870 0.183 0.000 1.079 119 L CA -0.172 54.785 54.840 0.194 0.000 0.830 119 L CB 0.309 42.482 42.059 0.190 0.000 1.200 119 L HN 0.334 nan 8.230 nan 0.000 0.438 120 V N 6.632 126.658 119.914 0.186 0.000 2.394 120 V HA 0.439 4.559 4.120 -0.000 0.000 0.282 120 V C 0.076 176.231 176.094 0.101 0.000 1.031 120 V CA -0.586 61.809 62.300 0.158 0.000 0.881 120 V CB 1.520 33.466 31.823 0.205 0.000 0.982 120 V HN 0.478 nan 8.190 nan 0.000 0.451 121 I N 4.671 125.310 120.570 0.116 0.000 2.354 121 I HA 0.365 4.535 4.170 -0.000 0.000 0.286 121 I C 0.027 176.195 176.117 0.085 0.000 1.007 121 I CA -0.252 61.110 61.300 0.104 0.000 1.167 121 I CB 1.174 39.264 38.000 0.150 0.000 1.320 121 I HN 0.615 nan 8.210 nan 0.000 0.458 122 N N 8.900 127.626 118.700 0.043 0.000 2.438 122 N HA 0.565 5.305 4.740 -0.000 0.000 0.282 122 N C -1.037 174.424 175.510 -0.081 0.000 1.037 122 N CA -0.281 52.756 53.050 -0.021 0.000 0.942 122 N CB 1.643 40.119 38.487 -0.017 0.000 1.136 122 N HN 0.615 nan 8.380 nan 0.000 0.481 123 M N 1.887 121.323 119.600 -0.275 0.000 2.457 123 M HA 0.577 5.056 4.480 -0.000 0.000 0.300 123 M C -1.206 174.780 176.300 -0.523 0.000 1.141 123 M CA -0.921 54.037 55.300 -0.571 0.000 0.901 123 M CB 2.724 34.747 32.600 -0.961 0.000 1.687 123 M HN 0.463 nan 8.290 nan 0.000 0.449 124 R N 0.882 121.202 120.500 -0.301 0.000 2.707 124 R HA 0.631 4.971 4.340 -0.000 0.000 0.272 124 R C -1.383 174.988 176.300 0.118 0.000 1.011 124 R CA -0.670 55.433 56.100 0.006 0.000 0.893 124 R CB 1.794 32.079 30.300 -0.025 0.000 1.233 124 R HN 0.799 nan 8.270 nan 0.000 0.464 125 S N -0.008 115.818 115.700 0.210 0.000 2.564 125 S HA 0.037 4.507 4.470 -0.000 0.000 0.278 125 S C 1.136 175.792 174.600 0.094 0.000 1.333 125 S CA 0.130 58.459 58.200 0.214 0.000 1.048 125 S CB 0.918 64.255 63.200 0.229 0.000 0.900 125 S HN 0.689 nan 8.310 nan 0.000 0.505 126 T N 1.732 116.332 114.554 0.076 0.000 3.113 126 T HA 0.222 4.571 4.350 -0.000 0.000 0.256 126 T C 0.331 175.057 174.700 0.044 0.000 1.131 126 T CA 0.383 62.509 62.100 0.042 0.000 1.074 126 T CB -0.085 68.802 68.868 0.033 0.000 0.944 126 T HN 0.403 nan 8.240 nan 0.000 0.516 127 K N 2.464 122.901 120.400 0.062 0.000 2.259 127 K HA 0.505 4.825 4.320 -0.000 0.000 0.252 127 K C -2.778 173.852 176.600 0.051 0.000 0.936 127 K CA -2.321 53.998 56.287 0.052 0.000 0.810 127 K CB 2.106 34.640 32.500 0.057 0.000 1.143 127 K HN 0.116 nan 8.250 nan 0.000 0.427 128 P HA 0.197 nan 4.420 nan 0.000 0.282 128 P C -0.401 176.913 177.300 0.023 0.000 1.287 128 P CA -0.286 62.825 63.100 0.019 0.000 0.792 128 P CB 0.424 32.131 31.700 0.012 0.000 1.163 129 N N -2.155 116.550 118.700 0.009 0.000 2.714 129 N HA -0.138 4.602 4.740 -0.000 0.000 0.250 129 N C -0.485 175.041 175.510 0.027 0.000 1.117 129 N CA 0.739 53.795 53.050 0.011 0.000 0.719 129 N CB -0.737 37.757 38.487 0.013 0.000 1.081 129 N HN 0.446 nan 8.380 nan 0.000 0.557 130 R N 0.660 121.181 120.500 0.034 0.000 2.393 130 R HA 0.461 4.801 4.340 -0.000 0.000 0.310 130 R C 0.304 176.600 176.300 -0.006 0.000 0.968 130 R CA -0.460 55.700 56.100 0.100 0.000 0.867 130 R CB 0.935 31.399 30.300 0.273 0.000 1.124 130 R HN 0.306 nan 8.270 nan 0.000 0.450 131 C N 2.520 121.856 119.300 0.060 0.000 2.386 131 C HA 0.853 5.313 4.460 -0.000 0.000 0.318 131 C C -0.436 174.595 174.990 0.068 0.000 1.128 131 C CA -1.280 57.714 59.018 -0.039 0.000 1.438 131 C CB -1.257 26.472 27.740 -0.019 0.000 1.987 131 C HN 0.781 nan 8.230 nan 0.000 0.426 132 F N -0.395 119.474 119.950 -0.136 0.000 2.741 132 F HA 0.795 5.322 4.527 -0.000 0.000 0.313 132 F C -0.873 174.781 175.800 -0.245 0.000 1.153 132 F CA -1.284 56.609 58.000 -0.179 0.000 0.931 132 F CB 1.023 39.889 39.000 -0.224 0.000 1.335 132 F HN 0.437 nan 8.300 nan 0.000 0.460 133 R N 0.532 121.031 120.500 -0.001 0.000 2.787 133 R HA 0.629 4.969 4.340 -0.000 0.000 0.271 133 R C -1.789 174.474 176.300 -0.061 0.000 0.993 133 R CA -0.959 55.102 56.100 -0.064 0.000 0.993 133 R CB 1.954 32.305 30.300 0.085 0.000 1.155 133 R HN 0.579 nan 8.270 nan 0.000 0.486 134 F N 1.703 121.722 119.950 0.115 0.000 2.385 134 F HA 0.415 4.941 4.527 -0.000 0.000 0.336 134 F C 0.227 176.016 175.800 -0.019 0.000 1.100 134 F CA -0.457 57.602 58.000 0.098 0.000 1.116 134 F CB 0.878 39.936 39.000 0.096 0.000 1.166 134 F HN 0.039 nan 8.300 nan 0.000 0.511 135 L N 2.799 124.094 121.223 0.120 0.000 2.362 135 L HA 0.886 5.226 4.340 -0.000 0.000 0.271 135 L C -0.501 176.319 176.870 -0.084 0.000 1.002 135 L CA -0.892 53.890 54.840 -0.097 0.000 0.818 135 L CB 1.866 43.796 42.059 -0.216 0.000 1.298 135 L HN 0.741 nan 8.230 nan 0.000 0.420 136 A N 2.413 125.103 122.820 -0.215 0.000 2.556 136 A HA 0.891 5.210 4.320 -0.000 0.000 0.294 136 A C -1.459 175.979 177.584 -0.244 0.000 1.091 136 A CA -0.485 51.330 52.037 -0.371 0.000 0.704 136 A CB 2.329 20.681 19.000 -1.080 0.000 1.300 136 A HN 0.533 nan 8.150 nan 0.000 0.406 137 Q N 0.660 120.409 119.800 -0.086 0.000 2.352 137 Q HA 0.416 4.756 4.340 -0.000 0.000 0.270 137 Q C -1.433 174.725 176.000 0.263 0.000 1.006 137 Q CA -0.484 55.385 55.803 0.109 0.000 0.880 137 Q CB 1.293 30.053 28.738 0.037 0.000 1.392 137 Q HN 1.074 nan 8.270 nan 0.000 0.401 138 H N 0.646 119.875 119.070 0.265 0.000 2.812 138 H HA 1.014 5.570 4.556 -0.000 0.000 0.355 138 H C -1.441 173.998 175.328 0.185 0.000 1.207 138 H CA -0.894 55.303 56.048 0.248 0.000 1.217 138 H CB 1.620 31.551 29.762 0.282 0.000 1.874 138 H HN 0.619 nan 8.280 nan 0.000 0.581 139 A N 1.516 124.378 122.820 0.070 0.000 2.517 139 A HA 0.464 4.783 4.320 -0.000 0.000 0.297 139 A C -1.316 176.339 177.584 0.118 0.000 1.050 139 A CA -0.812 51.233 52.037 0.012 0.000 0.694 139 A CB 1.141 20.168 19.000 0.044 0.000 1.277 139 A HN 0.570 nan 8.150 nan 0.000 0.400 140 L N 2.578 123.861 121.223 0.100 0.000 2.321 140 L HA 0.622 4.962 4.340 -0.000 0.000 0.272 140 L C 0.908 177.791 176.870 0.022 0.000 1.050 140 L CA -0.390 54.485 54.840 0.059 0.000 0.893 140 L CB 0.403 42.502 42.059 0.067 0.000 1.272 140 L HN 0.978 nan 8.230 nan 0.000 0.435 147 V N 6.904 126.803 119.914 -0.025 0.000 2.313 147 V HA 0.572 4.692 4.120 -0.000 0.000 0.278 147 V C -1.807 174.241 176.094 -0.078 0.000 1.017 147 V CA -1.933 60.349 62.300 -0.030 0.000 0.823 147 V CB 1.217 33.029 31.823 -0.019 0.000 1.010 147 V HN 0.869 nan 8.190 nan 0.000 0.443 148 P HA 0.314 nan 4.420 nan 0.000 0.274 148 P C -0.331 176.947 177.300 -0.037 0.000 1.237 148 P CA -0.414 62.646 63.100 -0.067 0.000 0.793 148 P CB 0.570 32.301 31.700 0.051 0.000 0.977 149 H N 0.002 119.176 119.070 0.172 0.000 2.790 149 H HA 0.036 4.592 4.556 -0.000 0.000 0.358 149 H C 1.501 176.952 175.328 0.205 0.000 1.103 149 H CA 0.007 56.138 56.048 0.139 0.000 1.426 149 H CB 0.773 30.588 29.762 0.089 0.000 1.424 149 H HN 0.414 nan 8.280 nan 0.000 0.599 150 E N 1.680 122.028 120.200 0.246 0.000 2.107 150 E HA -0.016 4.334 4.350 -0.000 0.000 0.191 150 E C 0.152 176.893 176.600 0.235 0.000 0.982 150 E CA 1.023 57.524 56.400 0.169 0.000 0.809 150 E CB 0.303 30.054 29.700 0.085 0.000 0.756 150 E HN 0.476 nan 8.360 nan 0.000 0.459 151 I N 1.522 122.208 120.570 0.194 0.000 2.466 151 I HA 0.325 4.494 4.170 -0.000 0.000 0.289 151 I C 0.056 176.183 176.117 0.017 0.000 1.026 151 I CA -0.794 60.576 61.300 0.116 0.000 1.078 151 I CB 1.804 39.834 38.000 0.050 0.000 1.249 151 I HN -0.133 nan 8.210 nan 0.000 0.429 152 I N 1.919 122.449 120.570 -0.068 0.000 3.067 152 I HA 0.708 4.878 4.170 -0.000 0.000 0.312 152 I C -0.411 175.614 176.117 -0.152 0.000 1.073 152 I CA -1.059 60.117 61.300 -0.206 0.000 1.016 152 I CB 1.570 39.304 38.000 -0.443 0.000 1.227 152 I HN 0.381 nan 8.210 nan 0.000 0.456 153 R N 2.486 122.894 120.500 -0.153 0.000 2.532 153 R HA 0.572 4.912 4.340 -0.000 0.000 0.272 153 R C -0.650 175.584 176.300 -0.110 0.000 1.032 153 R CA -0.855 55.180 56.100 -0.109 0.000 1.089 153 R CB 1.265 31.510 30.300 -0.092 0.000 1.098 153 R HN 0.650 nan 8.270 nan 0.000 0.526 154 I N 1.759 122.279 120.570 -0.084 0.000 2.396 154 I HA 0.109 4.279 4.170 -0.000 0.000 0.289 154 I C -0.128 175.951 176.117 -0.063 0.000 1.056 154 I CA -0.253 60.999 61.300 -0.080 0.000 1.365 154 I CB 0.803 38.757 38.000 -0.077 0.000 1.407 154 I HN -0.005 nan 8.210 nan 0.000 0.509 155 V N 5.937 125.815 119.914 -0.059 0.000 2.488 155 V HA 0.215 4.335 4.120 -0.000 0.000 0.293 155 V C -0.211 175.876 176.094 -0.012 0.000 1.027 155 V CA -0.762 61.518 62.300 -0.033 0.000 0.862 155 V CB 1.262 33.060 31.823 -0.041 0.000 1.008 155 V HN 0.761 nan 8.190 nan 0.000 0.428 156 E N 2.906 123.118 120.200 0.020 0.000 2.246 156 E HA -0.167 4.183 4.350 -0.000 0.000 0.173 156 E C -1.995 174.640 176.600 0.059 0.000 1.532 156 E CA 0.365 56.802 56.400 0.062 0.000 0.672 156 E CB -0.835 28.897 29.700 0.054 0.000 1.078 156 E HN 0.676 nan 8.360 nan 0.000 0.338 157 P HA 0.165 nan 4.420 nan 0.000 0.282 157 P C -0.165 177.179 177.300 0.073 0.000 1.287 157 P CA -0.514 62.578 63.100 -0.014 0.000 0.792 157 P CB 0.892 32.504 31.700 -0.147 0.000 1.163 158 S N -0.577 115.160 115.700 0.062 0.000 2.499 158 S HA 0.300 4.770 4.470 -0.000 0.000 0.279 158 S C -0.857 173.805 174.600 0.103 0.000 1.219 158 S CA -0.525 57.779 58.200 0.173 0.000 1.062 158 S CB -0.634 62.715 63.200 0.248 0.000 0.978 158 S HN 0.236 nan 8.310 nan 0.000 0.489 159 Y N 3.880 124.232 120.300 0.087 0.000 2.404 159 Y HA 0.288 4.837 4.550 -0.000 0.000 0.344 159 Y C 0.486 176.455 175.900 0.116 0.000 0.995 159 Y CA -0.742 57.410 58.100 0.087 0.000 1.201 159 Y CB 0.798 39.301 38.460 0.071 0.000 1.151 159 Y HN 0.364 nan 8.280 nan 0.000 0.517 160 V N 4.035 124.075 119.914 0.209 0.000 2.521 160 V HA 0.107 4.226 4.120 -0.000 0.000 0.286 160 V C 0.873 177.094 176.094 0.211 0.000 1.034 160 V CA -0.378 62.053 62.300 0.219 0.000 1.045 160 V CB 0.489 32.432 31.823 0.200 0.000 0.974 160 V HN 0.966 nan 8.190 nan 0.000 0.480 161 G N 4.408 113.312 108.800 0.173 0.000 2.360 161 G HA2 0.425 4.385 3.960 -0.000 0.000 0.279 161 G HA3 0.425 4.385 3.960 -0.000 0.000 0.279 161 G C 0.442 175.405 174.900 0.105 0.000 1.189 161 G CA 0.513 45.685 45.100 0.120 0.000 0.941 161 G HN 1.316 nan 8.290 nan 0.000 0.445 162 N N 2.222 120.984 118.700 0.104 0.000 1.347 162 N HA -0.335 4.405 4.740 -0.000 0.000 0.148 162 N C 0.431 176.023 175.510 0.136 0.000 0.780 162 N CA 1.792 54.898 53.050 0.093 0.000 1.015 162 N CB -1.003 37.513 38.487 0.048 0.000 1.262 162 N HN 0.453 nan 8.380 nan 0.000 0.496 163 N N 0.572 119.307 118.700 0.058 0.000 2.238 163 N HA 0.327 5.067 4.740 -0.000 0.000 0.235 163 N C -1.357 174.100 175.510 -0.088 0.000 1.209 163 N CA -0.130 52.889 53.050 -0.051 0.000 0.879 163 N CB 0.719 39.173 38.487 -0.054 0.000 1.136 163 N HN 0.420 nan 8.380 nan 0.000 0.517 164 E N 0.373 120.576 120.200 0.005 0.000 2.246 164 E HA 0.175 4.525 4.350 -0.000 0.000 0.266 164 E C -1.591 175.086 176.600 0.128 0.000 0.880 164 E CA -0.684 55.740 56.400 0.040 0.000 0.762 164 E CB 2.165 31.876 29.700 0.019 0.000 1.180 164 E HN 0.078 nan 8.360 nan 0.000 0.416 165 Y N 2.632 122.929 120.300 -0.005 0.000 2.334 165 Y HA 0.343 4.893 4.550 -0.000 0.000 0.336 165 Y C -0.732 175.179 175.900 0.018 0.000 0.960 165 Y CA -0.790 57.319 58.100 0.016 0.000 1.164 165 Y CB 0.885 39.373 38.460 0.046 0.000 1.155 165 Y HN 0.349 nan 8.280 nan 0.000 0.478 166 R N 7.431 127.790 120.500 -0.234 0.000 2.320 166 R HA 0.486 4.826 4.340 -0.000 0.000 0.319 166 R C -1.321 174.887 176.300 -0.152 0.000 0.969 166 R CA -0.563 55.448 56.100 -0.148 0.000 0.857 166 R CB 1.040 31.167 30.300 -0.288 0.000 1.160 166 R HN 0.627 nan 8.270 nan 0.000 0.491 167 I N 1.695 122.208 120.570 -0.094 0.000 2.297 167 I HA 0.106 4.276 4.170 -0.000 0.000 0.291 167 I C 0.652 176.688 176.117 -0.135 0.000 1.033 167 I CA -0.337 60.836 61.300 -0.211 0.000 1.253 167 I CB 1.683 39.487 38.000 -0.327 0.000 1.396 167 I HN 0.447 nan 8.210 nan 0.000 0.476 168 S N 6.515 122.029 115.700 -0.310 0.000 2.516 168 S HA 0.237 4.706 4.470 -0.000 0.000 0.282 168 S C 0.912 175.263 174.600 -0.415 0.000 1.286 168 S CA -0.378 57.362 58.200 -0.766 0.000 1.066 168 S CB 0.361 63.176 63.200 -0.641 0.000 0.884 168 S HN 0.608 nan 8.310 nan 0.000 0.491 169 L N 4.517 125.512 121.223 -0.380 0.000 2.592 169 L HA 0.345 4.685 4.340 -0.000 0.000 0.227 169 L C 1.293 178.070 176.870 -0.155 0.000 1.127 169 L CA 0.267 54.992 54.840 -0.191 0.000 0.884 169 L CB -1.440 40.568 42.059 -0.085 0.000 1.065 169 L HN 0.994 nan 8.230 nan 0.000 0.457 187 N N 1.028 120.006 118.700 0.463 0.000 2.062 187 N HA 0.046 4.786 4.740 -0.000 0.000 0.191 187 N C 0.759 176.526 175.510 0.427 0.000 1.042 187 N CA 1.883 55.181 53.050 0.414 0.000 0.845 187 N CB -0.198 38.520 38.487 0.385 0.000 1.024 187 N HN 1.001 nan 8.380 nan 0.000 0.424 188 S N -2.001 113.857 115.700 0.264 0.000 2.667 188 S HA 0.322 4.792 4.470 -0.000 0.000 0.292 188 S C 0.608 174.719 174.600 -0.815 0.000 1.126 188 S CA -0.759 57.319 58.200 -0.203 0.000 0.881 188 S CB 0.733 63.716 63.200 -0.361 0.000 1.132 188 S HN 0.136 nan 8.310 nan 0.000 0.492 189 F N 1.255 120.287 119.950 -1.529 0.000 2.171 189 F HA 0.032 4.558 4.527 -0.000 0.000 0.300 189 F C 2.256 177.702 175.800 -0.589 0.000 1.090 189 F CA 2.078 59.234 58.000 -1.407 0.000 1.293 189 F CB -0.476 37.976 39.000 -0.913 0.000 1.013 189 F HN 0.944 nan 8.300 nan 0.000 0.486 190 E N -0.686 119.116 120.200 -0.663 0.000 2.058 190 E HA -0.281 4.068 4.350 -0.000 0.000 0.194 190 E C 2.093 178.449 176.600 -0.405 0.000 0.997 190 E CA 1.908 57.966 56.400 -0.571 0.000 0.801 190 E CB -0.380 29.051 29.700 -0.449 0.000 0.746 190 E HN 0.688 nan 8.360 nan 0.000 0.450 191 H N -1.479 117.454 119.070 -0.229 0.000 2.423 191 H HA -0.103 4.453 4.556 -0.000 0.000 0.297 191 H C 1.799 177.072 175.328 -0.091 0.000 1.075 191 H CA 0.992 56.969 56.048 -0.119 0.000 1.342 191 H CB -0.072 29.672 29.762 -0.030 0.000 1.395 191 H HN 0.223 nan 8.280 nan 0.000 0.530 192 F N 1.074 120.906 119.950 -0.197 0.000 2.186 192 F HA -0.151 4.375 4.527 -0.000 0.000 0.299 192 F C 1.963 177.639 175.800 -0.206 0.000 1.090 192 F CA 0.765 58.672 58.000 -0.154 0.000 1.307 192 F CB -0.133 38.740 39.000 -0.212 0.000 1.019 192 F HN 0.034 nan 8.300 nan 0.000 0.489 193 I N 0.416 120.709 120.570 -0.463 0.000 2.202 193 I HA -0.239 3.931 4.170 -0.000 0.000 0.242 193 I C 0.977 176.892 176.117 -0.337 0.000 1.091 193 I CA 0.806 61.808 61.300 -0.496 0.000 1.368 193 I CB -1.645 35.987 38.000 -0.613 0.000 1.058 193 I HN 0.089 nan 8.210 nan 0.000 0.410 204 P HA 0.337 nan 4.420 nan 0.000 0.286 204 P C -0.631 176.780 177.300 0.184 0.000 1.269 204 P CA -0.437 62.613 63.100 -0.084 0.000 0.787 204 P CB 0.612 32.229 31.700 -0.140 0.000 0.920 205 I N 0.691 121.339 120.570 0.130 0.000 2.569 205 I HA 0.750 4.920 4.170 -0.000 0.000 0.296 205 I C -0.932 175.213 176.117 0.047 0.000 1.028 205 I CA -1.263 60.069 61.300 0.053 0.000 1.082 205 I CB 2.449 40.443 38.000 -0.011 0.000 1.264 205 I HN 0.000 nan 8.210 nan 0.000 0.429 206 V N 4.354 124.214 119.914 -0.091 0.000 2.709 206 V HA 0.504 4.624 4.120 -0.000 0.000 0.308 206 V C -1.159 174.778 176.094 -0.261 0.000 1.062 206 V CA -0.665 61.620 62.300 -0.025 0.000 0.901 206 V CB 1.489 33.354 31.823 0.071 0.000 1.003 206 V HN 0.666 nan 8.190 nan 0.000 0.425 207 Y N 3.571 123.860 120.300 -0.017 0.000 2.429 207 Y HA 0.750 5.300 4.550 -0.000 0.000 0.342 207 Y C -0.082 175.772 175.900 -0.077 0.000 1.004 207 Y CA -0.947 57.119 58.100 -0.056 0.000 1.075 207 Y CB 2.005 40.448 38.460 -0.028 0.000 1.214 207 Y HN 0.393 nan 8.280 nan 0.000 0.455 208 I N 2.287 122.911 120.570 0.089 0.000 2.533 208 I HA 0.602 4.772 4.170 -0.000 0.000 0.290 208 I C 0.158 176.389 176.117 0.190 0.000 1.056 208 I CA -0.423 60.951 61.300 0.123 0.000 1.057 208 I CB 1.601 39.728 38.000 0.212 0.000 1.240 208 I HN 0.762 nan 8.210 nan 0.000 0.423 209 G N 3.302 112.199 108.800 0.162 0.000 3.105 209 G HA2 0.820 4.779 3.960 -0.000 0.000 0.277 209 G HA3 0.820 4.779 3.960 -0.000 0.000 0.277 209 G C -0.893 174.085 174.900 0.130 0.000 1.375 209 G CA -0.366 44.804 45.100 0.117 0.000 0.962 209 G HN 0.625 nan 8.290 nan 0.000 0.541 210 T N -2.887 111.669 114.554 0.004 0.000 2.887 210 T HA 0.490 4.840 4.350 -0.000 0.000 0.292 210 T C -0.264 174.382 174.700 -0.091 0.000 1.087 210 T CA 0.023 62.088 62.100 -0.058 0.000 1.009 210 T CB 2.173 70.862 68.868 -0.299 0.000 1.203 210 T HN 0.491 nan 8.240 nan 0.000 0.518 211 D N -0.197 120.169 120.400 -0.057 0.000 2.325 211 D HA 0.162 4.802 4.640 -0.000 0.000 0.225 211 D C 0.660 176.935 176.300 -0.041 0.000 1.096 211 D CA -0.279 53.698 54.000 -0.038 0.000 0.844 211 D CB -0.192 40.620 40.800 0.021 0.000 0.925 211 D HN 0.389 nan 8.370 nan 0.000 0.513 212 S N -0.570 115.055 115.700 -0.125 0.000 2.579 212 S HA 0.433 4.903 4.470 -0.000 0.000 0.275 212 S C 1.079 175.606 174.600 -0.121 0.000 1.345 212 S CA -0.038 58.064 58.200 -0.164 0.000 1.031 212 S CB 0.956 63.897 63.200 -0.432 0.000 0.892 212 S HN 0.330 nan 8.310 nan 0.000 0.529 213 A N 3.004 125.773 122.820 -0.085 0.000 2.308 213 A HA 0.302 4.622 4.320 -0.000 0.000 0.217 213 A C 0.417 177.958 177.584 -0.072 0.000 1.216 213 A CA -0.054 51.946 52.037 -0.062 0.000 0.864 213 A CB -0.281 18.699 19.000 -0.035 0.000 0.902 213 A HN 0.879 nan 8.150 nan 0.000 0.499 214 E N -1.603 118.532 120.200 -0.107 0.000 2.392 214 E HA 0.561 4.910 4.350 -0.000 0.000 0.269 214 E C -0.486 176.030 176.600 -0.140 0.000 0.924 214 E CA -0.464 55.876 56.400 -0.101 0.000 0.784 214 E CB 0.639 30.290 29.700 -0.082 0.000 1.292 214 E HN 0.057 nan 8.360 nan 0.000 0.447 215 D N 1.413 121.750 120.400 -0.105 0.000 2.455 215 D HA 0.139 4.779 4.640 -0.000 0.000 0.241 215 D C -0.403 175.806 176.300 -0.152 0.000 1.138 215 D CA 0.040 53.975 54.000 -0.107 0.000 0.877 215 D CB 0.436 41.200 40.800 -0.060 0.000 1.187 215 D HN 0.349 nan 8.370 nan 0.000 0.451 216 E N 0.808 120.893 120.200 -0.192 0.000 2.234 216 E HA 0.327 4.676 4.350 -0.000 0.000 0.266 216 E C -0.889 175.661 176.600 -0.083 0.000 0.877 216 E CA -0.440 55.820 56.400 -0.233 0.000 0.758 216 E CB 2.012 31.344 29.700 -0.614 0.000 1.170 216 E HN 0.695 nan 8.360 nan 0.000 0.415 217 E N 2.253 122.442 120.200 -0.018 0.000 2.130 217 E HA 0.339 4.689 4.350 -0.000 0.000 0.284 217 E C -1.034 175.595 176.600 0.048 0.000 1.018 217 E CA -0.477 55.939 56.400 0.027 0.000 0.817 217 E CB 0.983 30.700 29.700 0.029 0.000 1.078 217 E HN 0.097 nan 8.360 nan 0.000 0.396 218 V N 5.780 125.709 119.914 0.026 0.000 2.495 218 V HA 0.279 4.398 4.120 -0.000 0.000 0.298 218 V C -0.405 175.511 176.094 -0.296 0.000 1.031 218 V CA -0.934 61.300 62.300 -0.109 0.000 0.871 218 V CB 1.506 33.237 31.823 -0.153 0.000 0.988 218 V HN 0.603 nan 8.190 nan 0.000 0.432 219 L N 5.477 126.523 121.223 -0.294 0.000 2.275 219 L HA 0.678 5.018 4.340 -0.000 0.000 0.288 219 L C -1.098 175.534 176.870 -0.397 0.000 1.046 219 L CA 0.492 55.206 54.840 -0.211 0.000 0.805 219 L CB 0.564 42.580 42.059 -0.073 0.000 1.193 219 L HN 0.434 nan 8.230 nan 0.000 0.426 220 F N 3.249 123.209 119.950 0.016 0.000 2.480 220 F HA 0.534 5.061 4.527 -0.000 0.000 0.329 220 F C 0.180 175.952 175.800 -0.047 0.000 1.091 220 F CA -0.501 57.482 58.000 -0.027 0.000 0.972 220 F CB 1.638 40.636 39.000 -0.003 0.000 1.150 220 F HN 0.500 nan 8.300 nan 0.000 0.467 221 E N 2.539 122.793 120.200 0.090 0.000 2.216 221 E HA 0.527 4.877 4.350 -0.000 0.000 0.260 221 E C -1.925 174.598 176.600 -0.128 0.000 0.880 221 E CA -0.490 55.887 56.400 -0.038 0.000 0.765 221 E CB 1.712 31.395 29.700 -0.027 0.000 1.174 221 E HN 0.452 nan 8.360 nan 0.000 0.417 222 V N 3.744 123.421 119.914 -0.396 0.000 2.398 222 V HA 0.457 4.577 4.120 -0.000 0.000 0.286 222 V C -0.004 175.899 176.094 -0.318 0.000 1.026 222 V CA -0.375 61.641 62.300 -0.472 0.000 0.868 222 V CB 1.250 32.492 31.823 -0.968 0.000 0.982 222 V HN 0.745 nan 8.190 nan 0.000 0.443 223 S N 5.188 120.839 115.700 -0.081 0.000 2.627 223 S HA 0.815 5.284 4.470 -0.000 0.000 0.283 223 S C -1.208 173.475 174.600 0.140 0.000 1.127 223 S CA -0.914 57.305 58.200 0.032 0.000 0.863 223 S CB 1.863 65.084 63.200 0.035 0.000 1.121 223 S HN 0.441 nan 8.310 nan 0.000 0.479 224 L N 1.895 123.235 121.223 0.194 0.000 2.298 224 L HA 0.587 4.927 4.340 -0.000 0.000 0.284 224 L C -1.207 175.807 176.870 0.240 0.000 1.013 224 L CA -0.915 54.063 54.840 0.230 0.000 0.824 224 L CB 1.862 44.107 42.059 0.310 0.000 1.221 224 L HN 0.554 nan 8.230 nan 0.000 0.418 225 V N 4.238 124.262 119.914 0.182 0.000 2.311 225 V HA 0.329 4.449 4.120 -0.000 0.000 0.275 225 V C -0.117 176.073 176.094 0.159 0.000 1.022 225 V CA -0.345 62.025 62.300 0.116 0.000 0.830 225 V CB 0.929 32.663 31.823 -0.148 0.000 1.012 225 V HN 0.393 nan 8.190 nan 0.000 0.452 226 F N 4.141 124.127 119.950 0.059 0.000 2.384 226 F HA 0.456 4.983 4.527 -0.000 0.000 0.338 226 F C 0.893 176.730 175.800 0.061 0.000 1.103 226 F CA -0.379 57.666 58.000 0.076 0.000 1.157 226 F CB 1.105 40.164 39.000 0.099 0.000 1.167 226 F HN 0.202 nan 8.300 nan 0.000 0.529 227 K N 5.009 125.550 120.400 0.234 0.000 2.281 227 K HA 0.394 4.714 4.320 -0.000 0.000 0.272 227 K C -0.756 175.940 176.600 0.160 0.000 1.048 227 K CA -0.321 56.072 56.287 0.176 0.000 0.898 227 K CB 1.151 33.782 32.500 0.218 0.000 1.128 227 K HN 0.397 nan 8.250 nan 0.000 0.460 228 I N 2.485 123.128 120.570 0.121 0.000 2.378 228 I HA 0.279 4.449 4.170 -0.000 0.000 0.291 228 I C 0.356 176.484 176.117 0.020 0.000 0.992 228 I CA -0.718 60.642 61.300 0.099 0.000 1.154 228 I CB 1.441 39.507 38.000 0.109 0.000 1.315 228 I HN 0.298 nan 8.210 nan 0.000 0.448 229 K N 5.943 126.347 120.400 0.008 0.000 2.266 229 K HA 0.240 4.559 4.320 -0.000 0.000 0.274 229 K C -0.185 176.281 176.600 -0.223 0.000 1.090 229 K CA -0.303 55.904 56.287 -0.133 0.000 0.925 229 K CB 0.808 33.269 32.500 -0.065 0.000 1.225 229 K HN 0.602 nan 8.250 nan 0.000 0.458 230 E N 3.744 123.774 120.200 -0.284 0.000 2.227 230 E HA 0.149 4.499 4.350 -0.000 0.000 0.282 230 E C -1.216 175.148 176.600 -0.394 0.000 1.015 230 E CA -0.569 55.706 56.400 -0.207 0.000 0.823 230 E CB 0.573 30.204 29.700 -0.116 0.000 1.081 230 E HN 0.406 nan 8.360 nan 0.000 0.396 231 F N 3.261 123.206 119.950 -0.008 0.000 2.334 231 F HA 0.367 4.894 4.527 -0.000 0.000 0.343 231 F C 0.224 176.012 175.800 -0.019 0.000 1.136 231 F CA -0.610 57.384 58.000 -0.009 0.000 1.237 231 F CB 1.103 40.101 39.000 -0.003 0.000 1.525 231 F HN 0.369 nan 8.300 nan 0.000 0.528 232 A N 3.710 126.565 122.820 0.059 0.000 2.276 232 A HA 0.636 4.956 4.320 -0.000 0.000 0.300 232 A C -1.911 175.688 177.584 0.025 0.000 1.235 232 A CA -1.301 50.749 52.037 0.022 0.000 0.867 232 A CB -0.177 18.809 19.000 -0.022 0.000 1.137 232 A HN 0.348 nan 8.150 nan 0.000 0.527 233 P HA 0.137 nan 4.420 nan 0.000 0.272 233 P C -0.774 176.520 177.300 -0.011 0.000 1.230 233 P CA -0.194 62.914 63.100 0.013 0.000 0.788 233 P CB 0.645 32.347 31.700 0.005 0.000 0.949 234 D N 0.553 120.949 120.400 -0.006 0.000 2.608 234 D HA 0.409 5.049 4.640 -0.000 0.000 0.224 234 D C -0.859 175.422 176.300 -0.031 0.000 1.123 234 D CA -0.137 53.852 54.000 -0.018 0.000 1.030 234 D CB -1.004 39.793 40.800 -0.005 0.000 1.093 234 D HN 0.470 nan 8.370 nan 0.000 0.497 235 A N 3.035 125.817 122.820 -0.064 0.000 2.488 235 A HA 0.667 4.987 4.320 -0.000 0.000 0.298 235 A C -2.501 174.965 177.584 -0.195 0.000 1.044 235 A CA -1.096 50.875 52.037 -0.110 0.000 0.693 235 A CB 1.272 20.220 19.000 -0.087 0.000 1.272 235 A HN 0.374 nan 8.150 nan 0.000 0.402 236 P HA 0.570 nan 4.420 nan 0.000 0.279 236 P C -1.095 175.898 177.300 -0.513 0.000 1.276 236 P CA -0.528 62.322 63.100 -0.417 0.000 0.801 236 P CB 0.814 32.193 31.700 -0.535 0.000 1.127 237 L N 0.842 121.851 121.223 -0.357 0.000 2.264 237 L HA 0.441 4.781 4.340 -0.000 0.000 0.289 237 L C -1.085 175.668 176.870 -0.195 0.000 1.044 237 L CA -0.255 54.437 54.840 -0.246 0.000 0.807 237 L CB -0.378 41.612 42.059 -0.116 0.000 1.192 237 L HN 0.079 nan 8.230 nan 0.000 0.425 238 F N 2.260 122.160 119.950 -0.085 0.000 2.492 238 F HA 0.533 5.059 4.527 -0.001 0.000 0.327 238 F C 0.853 176.606 175.800 -0.079 0.000 1.079 238 F CA -0.769 57.165 58.000 -0.111 0.000 0.967 238 F CB 1.724 40.612 39.000 -0.188 0.000 1.169 238 F HN 0.399 nan 8.300 nan 0.000 0.472 239 S N 0.720 116.499 115.700 0.132 0.000 2.580 239 S HA 0.458 4.928 4.470 -0.000 0.000 0.274 239 S C 0.432 175.051 174.600 0.030 0.000 1.329 239 S CA -0.569 57.662 58.200 0.051 0.000 1.036 239 S CB 0.871 64.083 63.200 0.020 0.000 0.919 239 S HN 0.886 nan 8.310 nan 0.000 0.515 240 G N 3.205 112.019 108.800 0.023 0.000 2.398 240 G HA2 0.440 4.400 3.960 -0.000 0.000 0.246 240 G HA3 0.440 4.400 3.960 -0.000 0.000 0.246 240 G C -1.974 172.923 174.900 -0.005 0.000 1.289 240 G CA -0.820 44.288 45.100 0.014 0.000 0.869 240 G HN 0.513 nan 8.290 nan 0.000 0.543 241 P HA 0.531 nan 4.420 nan 0.000 0.281 241 P C -0.413 176.859 177.300 -0.047 0.000 1.249 241 P CA -0.447 62.649 63.100 -0.007 0.000 0.810 241 P CB 1.613 33.313 31.700 -0.001 0.000 1.008 242 A N 2.663 125.470 122.820 -0.021 0.000 2.366 242 A HA 0.522 4.841 4.320 -0.000 0.000 0.272 242 A C -0.575 176.932 177.584 -0.128 0.000 1.135 242 A CA -0.070 51.876 52.037 -0.152 0.000 0.804 242 A CB -0.796 18.239 19.000 0.059 0.000 1.064 242 A HN 0.542 nan 8.150 nan 0.000 0.499 243 Y N 0.000 120.112 120.300 -0.313 0.000 2.660 243 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 243 Y CA 0.000 57.959 58.100 -0.236 0.000 1.940 243 Y CB 0.000 38.373 38.460 -0.145 0.000 1.050 243 Y HN 0.000 nan 8.280 nan 0.000 0.758