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 2gq2_1_C DATA FIRST_RESID 4 DATA SEQUENCE TAPLRVQLIA KTDFLAPPDV PWTTDADGGP ALVEFAGRAC YQSWSXXXXX DATA SEQUENCE TATNAGYLRH IXDVGHFSVL EHASVSFYIT GISRSCTHEL IRHRHFSYSQ DATA SEQUENCE LSQRYVPXXX SRVVVPPGXE DDADLRHILT EAADAARATY SELLAKLEAX DATA SEQUENCE XXXXXXXXXX RKQARQAARA VXPNATETRI VVTGNYRAWR HFIAXRASEH DATA SEQUENCE ADVEIRRLAI ECLRQLAAVA PAVFADFEVT TLADGTEVAT SPLA 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 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.700 174.700 0.000 0.000 1.109 4 T CA 0.000 62.103 62.100 0.004 0.000 1.349 4 T CB 0.000 68.871 68.868 0.005 0.000 0.612 5 A N 2.717 125.534 122.820 -0.006 0.000 2.359 5 A HA 0.925 5.247 4.320 0.004 0.000 0.303 5 A C -2.826 174.746 177.584 -0.020 0.000 1.066 5 A CA -1.661 50.368 52.037 -0.012 0.000 0.730 5 A CB 1.064 20.055 19.000 -0.015 0.000 1.211 5 A HN 0.784 nan 8.150 nan 0.000 0.439 6 P HA 0.358 nan 4.420 nan 0.000 0.281 6 P C -0.400 176.874 177.300 -0.043 0.000 1.249 6 P CA -0.529 62.554 63.100 -0.029 0.000 0.810 6 P CB 0.911 32.596 31.700 -0.024 0.000 1.008 7 L N 2.397 123.591 121.223 -0.047 0.000 2.513 7 L HA 0.177 4.520 4.340 0.004 0.000 0.272 7 L C 0.403 177.231 176.870 -0.070 0.000 1.187 7 L CA 0.626 55.428 54.840 -0.064 0.000 0.895 7 L CB -0.469 41.553 42.059 -0.062 0.000 1.147 7 L HN 0.411 nan 8.230 nan 0.000 0.483 8 R N 3.640 124.086 120.500 -0.090 0.000 2.513 8 R HA 0.692 5.034 4.340 0.004 0.000 0.301 8 R C -1.825 174.408 176.300 -0.111 0.000 0.968 8 R CA -0.683 55.365 56.100 -0.087 0.000 0.872 8 R CB 1.620 31.878 30.300 -0.071 0.000 1.177 8 R HN 0.526 nan 8.270 nan 0.000 0.444 9 V N 5.214 125.070 119.914 -0.097 0.000 2.350 9 V HA 0.327 4.449 4.120 0.004 0.000 0.285 9 V C -0.630 175.468 176.094 0.006 0.000 1.014 9 V CA -0.613 61.621 62.300 -0.109 0.000 0.831 9 V CB 1.495 33.162 31.823 -0.259 0.000 1.000 9 V HN 0.770 nan 8.190 nan 0.000 0.433 10 Q N 4.156 124.032 119.800 0.127 0.000 2.322 10 Q HA 0.541 4.883 4.340 0.004 0.000 0.265 10 Q C -0.718 175.482 176.000 0.334 0.000 0.985 10 Q CA -0.685 55.238 55.803 0.201 0.000 0.849 10 Q CB 3.049 31.896 28.738 0.181 0.000 1.274 10 Q HN 0.652 nan 8.270 nan 0.000 0.449 11 L N 4.978 126.368 121.223 0.278 0.000 2.369 11 L HA 0.168 4.510 4.340 0.004 0.000 0.279 11 L C 0.561 177.438 176.870 0.011 0.000 1.108 11 L CA 0.255 55.142 54.840 0.078 0.000 0.852 11 L CB 0.284 42.354 42.059 0.018 0.000 1.169 11 L HN 0.783 nan 8.230 nan 0.000 0.452 12 I N 1.983 122.533 120.570 -0.032 0.000 4.288 12 I HA 0.585 4.757 4.170 0.004 0.000 0.331 12 I C 0.358 176.455 176.117 -0.033 0.000 1.322 12 I CA -0.136 61.164 61.300 -0.001 0.000 1.149 12 I CB 0.485 38.508 38.000 0.039 0.000 1.112 12 I HN 0.506 nan 8.210 nan 0.000 0.403 13 A N 1.905 124.677 122.820 -0.080 0.000 2.574 13 A HA 0.778 5.100 4.320 0.004 0.000 0.297 13 A C -0.877 176.663 177.584 -0.074 0.000 1.062 13 A CA -0.623 51.381 52.037 -0.055 0.000 0.686 13 A CB 1.597 20.579 19.000 -0.030 0.000 1.285 13 A HN 0.338 nan 8.150 nan 0.000 0.403 14 K N -0.290 120.094 120.400 -0.027 0.000 2.466 14 K HA 0.740 5.062 4.320 0.004 0.000 0.277 14 K C -1.028 175.585 176.600 0.023 0.000 1.039 14 K CA -0.733 55.555 56.287 0.002 0.000 0.904 14 K CB 1.084 33.597 32.500 0.022 0.000 1.506 14 K HN 0.402 nan 8.250 nan 0.000 0.441 15 T N 1.483 116.061 114.554 0.041 0.000 2.814 15 T HA 0.052 4.404 4.350 0.004 0.000 0.297 15 T C -0.742 174.011 174.700 0.088 0.000 0.956 15 T CA 0.045 62.177 62.100 0.053 0.000 1.123 15 T CB 0.524 69.416 68.868 0.041 0.000 0.902 15 T HN 0.482 nan 8.240 nan 0.000 0.528 16 D N 2.273 122.720 120.400 0.079 0.000 2.295 16 D HA 0.236 4.879 4.640 0.004 0.000 0.248 16 D C -1.051 175.333 176.300 0.140 0.000 1.154 16 D CA -0.673 53.379 54.000 0.087 0.000 0.857 16 D CB 0.261 41.082 40.800 0.035 0.000 1.117 16 D HN 0.316 nan 8.370 nan 0.000 0.468 17 F N 4.681 124.634 119.950 0.005 0.000 2.427 17 F HA 0.463 4.992 4.527 0.003 0.000 0.346 17 F C -1.322 174.461 175.800 -0.027 0.000 1.120 17 F CA -1.026 56.971 58.000 -0.006 0.000 1.033 17 F CB 0.799 39.820 39.000 0.035 0.000 1.126 17 F HN 0.251 nan 8.300 nan 0.000 0.462 18 L N 7.194 127.898 121.223 -0.865 0.000 2.324 18 L HA 0.586 4.928 4.340 0.004 0.000 0.274 18 L C 0.056 176.297 176.870 -1.048 0.000 1.012 18 L CA -0.906 53.488 54.840 -0.744 0.000 0.859 18 L CB 1.170 43.006 42.059 -0.372 0.000 1.224 18 L HN 0.793 nan 8.230 nan 0.000 0.429 19 A N 4.940 127.137 122.820 -1.037 0.000 2.488 19 A HA 0.502 4.824 4.320 0.004 0.000 0.249 19 A C -2.043 175.315 177.584 -0.376 0.000 1.083 19 A CA -0.899 50.732 52.037 -0.675 0.000 0.768 19 A CB -0.440 18.460 19.000 -0.167 0.000 1.017 19 A HN 0.458 nan 8.150 nan 0.000 0.496 20 P HA 0.195 nan 4.420 nan 0.000 0.271 20 P C -2.254 174.974 177.300 -0.121 0.000 1.233 20 P CA -1.122 61.855 63.100 -0.206 0.000 0.764 20 P CB 0.447 32.040 31.700 -0.178 0.000 0.825 21 P HA -0.104 nan 4.420 nan 0.000 0.222 21 P C 0.493 177.754 177.300 -0.064 0.000 1.147 21 P CA 1.317 64.370 63.100 -0.079 0.000 0.790 21 P CB 0.151 31.807 31.700 -0.074 0.000 0.780 22 D N -1.552 118.806 120.400 -0.069 0.000 2.349 22 D HA 0.061 4.703 4.640 0.004 0.000 0.214 22 D C 0.119 176.359 176.300 -0.099 0.000 1.063 22 D CA 0.254 54.216 54.000 -0.063 0.000 0.847 22 D CB 0.343 41.115 40.800 -0.046 0.000 0.933 22 D HN 0.027 nan 8.370 nan 0.000 0.513 23 V N 3.171 122.995 119.914 -0.149 0.000 2.407 23 V HA 0.202 4.324 4.120 0.004 0.000 0.278 23 V C -1.977 173.994 176.094 -0.205 0.000 1.037 23 V CA -1.362 60.731 62.300 -0.345 0.000 0.900 23 V CB 1.848 33.326 31.823 -0.575 0.000 0.983 23 V HN -0.052 nan 8.190 nan 0.000 0.459 24 P HA 0.146 nan 4.420 nan 0.000 0.230 24 P C -0.935 176.476 177.300 0.185 0.000 1.791 24 P CA 0.082 63.195 63.100 0.023 0.000 1.020 24 P CB -0.312 31.430 31.700 0.070 0.000 1.977 25 W N 1.445 122.711 121.300 -0.056 0.000 3.296 25 W HA 0.581 5.243 4.660 0.004 0.000 0.314 25 W C -1.855 174.703 176.519 0.065 0.000 1.238 25 W CA -0.325 57.060 57.345 0.068 0.000 1.193 25 W CB 1.841 31.409 29.460 0.180 0.000 1.383 25 W HN -0.076 nan 8.180 nan 0.000 0.545 26 T N 2.953 116.990 114.554 -0.861 0.000 2.816 26 T HA 0.702 5.054 4.350 0.004 0.000 0.299 26 T C -1.499 172.524 174.700 -1.128 0.000 1.230 26 T CA -0.191 61.296 62.100 -1.021 0.000 1.007 26 T CB 1.886 70.505 68.868 -0.415 0.000 1.289 26 T HN 0.564 nan 8.240 nan 0.000 0.508 27 T N 0.274 114.368 114.554 -0.767 0.000 2.843 27 T HA 0.389 4.741 4.350 0.004 0.000 0.302 27 T C -0.879 173.723 174.700 -0.164 0.000 1.232 27 T CA -0.540 61.339 62.100 -0.368 0.000 1.009 27 T CB 1.334 70.087 68.868 -0.191 0.000 1.254 27 T HN 0.719 nan 8.240 nan 0.000 0.504 28 D N 1.187 121.552 120.400 -0.058 0.000 2.504 28 D HA 0.422 5.064 4.640 0.004 0.000 0.243 28 D C 0.236 176.548 176.300 0.020 0.000 1.203 28 D CA -0.309 53.681 54.000 -0.016 0.000 0.847 28 D CB -0.157 40.647 40.800 0.005 0.000 0.973 28 D HN 0.575 nan 8.370 nan 0.000 0.490 29 A N -0.462 122.375 122.820 0.029 0.000 2.569 29 A HA 0.584 4.907 4.320 0.004 0.000 0.290 29 A C -1.154 176.482 177.584 0.088 0.000 1.136 29 A CA -0.782 51.296 52.037 0.068 0.000 0.710 29 A CB 2.466 21.523 19.000 0.095 0.000 1.303 29 A HN 0.073 nan 8.150 nan 0.000 0.413 30 D N -1.256 119.212 120.400 0.112 0.000 2.614 30 D HA 0.596 5.238 4.640 0.004 0.000 0.264 30 D C 0.785 177.185 176.300 0.168 0.000 1.092 30 D CA 0.874 54.973 54.000 0.165 0.000 1.071 30 D CB 2.124 43.002 40.800 0.130 0.000 1.443 30 D HN 1.450 nan 8.370 nan 0.000 0.528 31 G N -0.156 108.782 108.800 0.231 0.000 2.574 31 G HA2 -0.304 3.658 3.960 0.004 0.000 0.282 31 G HA3 -0.304 3.658 3.960 0.004 0.000 0.282 31 G C 1.011 175.991 174.900 0.134 0.000 1.257 31 G CA 0.744 45.964 45.100 0.201 0.000 0.956 31 G HN 0.724 nan 8.290 nan 0.000 0.560 32 G N 0.563 109.455 108.800 0.154 0.000 2.529 32 G HA2 -0.040 3.922 3.960 0.004 0.000 0.219 32 G HA3 -0.040 3.922 3.960 0.004 0.000 0.219 32 G C 0.199 175.227 174.900 0.213 0.000 1.177 32 G CA 2.314 47.499 45.100 0.142 0.000 0.773 32 G HN 0.713 nan 8.290 nan 0.000 0.573 33 P HA -0.049 nan 4.420 nan 0.000 0.218 33 P C 2.105 179.473 177.300 0.113 0.000 1.148 33 P CA 1.948 65.183 63.100 0.224 0.000 0.822 33 P CB -0.123 31.687 31.700 0.183 0.000 0.784 34 A N -0.763 122.048 122.820 -0.016 0.000 1.897 34 A HA -0.139 4.184 4.320 0.004 0.000 0.215 34 A C 2.104 179.378 177.584 -0.517 0.000 1.181 34 A CA 1.224 53.156 52.037 -0.175 0.000 0.620 34 A CB -1.615 17.243 19.000 -0.237 0.000 0.821 34 A HN 0.155 nan 8.150 nan 0.000 0.443 35 L N 0.115 120.892 121.223 -0.744 0.000 2.042 35 L HA -0.129 4.213 4.340 0.004 0.000 0.210 35 L C 2.346 179.168 176.870 -0.081 0.000 1.076 35 L CA 1.975 56.497 54.840 -0.530 0.000 0.749 35 L CB -0.562 41.401 42.059 -0.159 0.000 0.893 35 L HN 0.149 nan 8.230 nan 0.000 0.432 36 V N -0.002 119.929 119.914 0.028 0.000 2.287 36 V HA -0.330 3.793 4.120 0.004 0.000 0.248 36 V C 2.604 178.793 176.094 0.159 0.000 1.053 36 V CA 2.094 64.477 62.300 0.138 0.000 1.027 36 V CB -0.725 31.225 31.823 0.211 0.000 0.646 36 V HN 0.667 nan 8.190 nan 0.000 0.447 37 E N -0.255 120.055 120.200 0.184 0.000 2.051 37 E HA -0.289 4.064 4.350 0.004 0.000 0.192 37 E C 2.137 178.668 176.600 -0.114 0.000 0.991 37 E CA 1.786 58.290 56.400 0.174 0.000 0.799 37 E CB -0.308 29.531 29.700 0.231 0.000 0.748 37 E HN 0.535 nan 8.360 nan 0.000 0.449 38 F N 1.251 121.006 119.950 -0.325 0.000 2.091 38 F HA -0.225 4.304 4.527 0.004 0.000 0.299 38 F C 2.114 177.783 175.800 -0.220 0.000 1.103 38 F CA 1.980 59.673 58.000 -0.513 0.000 1.228 38 F CB -0.603 38.183 39.000 -0.356 0.000 0.984 38 F HN 0.135 nan 8.300 nan 0.000 0.477 39 A N 0.308 123.088 122.820 -0.066 0.000 1.877 39 A HA -0.054 4.268 4.320 0.004 0.000 0.216 39 A C 2.511 179.985 177.584 -0.185 0.000 1.186 39 A CA 1.745 53.688 52.037 -0.156 0.000 0.620 39 A CB -1.840 17.070 19.000 -0.148 0.000 0.822 39 A HN 0.533 nan 8.150 nan 0.000 0.443 40 G N -0.556 108.215 108.800 -0.049 0.000 2.446 40 G HA2 -0.254 3.708 3.960 0.004 0.000 0.217 40 G HA3 -0.254 3.708 3.960 0.004 0.000 0.217 40 G C 1.761 176.640 174.900 -0.034 0.000 1.168 40 G CA 0.930 46.076 45.100 0.076 0.000 0.771 40 G HN 0.560 nan 8.290 nan 0.000 0.551 41 R N 0.508 120.839 120.500 -0.281 0.000 2.096 41 R HA 0.032 4.375 4.340 0.004 0.000 0.235 41 R C 3.005 178.716 176.300 -0.982 0.000 1.127 41 R CA 0.948 56.685 56.100 -0.605 0.000 0.968 41 R CB -0.418 29.359 30.300 -0.872 0.000 0.861 41 R HN 0.354 nan 8.270 nan 0.000 0.440 42 A N 0.905 123.175 122.820 -0.917 0.000 1.986 42 A HA -0.214 4.109 4.320 0.004 0.000 0.220 42 A C 2.373 179.644 177.584 -0.522 0.000 1.171 42 A CA 1.567 53.185 52.037 -0.698 0.000 0.640 42 A CB -0.842 17.874 19.000 -0.473 0.000 0.811 42 A HN 0.459 nan 8.150 nan 0.000 0.451 43 C N -2.528 116.449 119.300 -0.538 0.000 2.422 43 C HA -0.085 4.377 4.460 0.004 0.000 0.279 43 C C 1.704 176.178 174.990 -0.860 0.000 1.305 43 C CA 0.942 59.536 59.018 -0.706 0.000 1.757 43 C CB -1.509 25.687 27.740 -0.908 0.000 1.962 43 C HN 0.748 nan 8.230 nan 0.000 0.499 44 Y N -0.968 119.155 120.300 -0.295 0.000 2.641 44 Y HA 0.232 4.785 4.550 0.004 0.000 0.248 44 Y C 0.867 176.535 175.900 -0.387 0.000 1.170 44 Y CA -0.362 57.577 58.100 -0.269 0.000 1.201 44 Y CB -0.726 37.611 38.460 -0.206 0.000 1.232 44 Y HN 0.115 nan 8.280 nan 0.000 0.537 45 Q N 0.903 120.392 119.800 -0.518 0.000 2.395 45 Q HA -0.197 4.145 4.340 0.004 0.000 0.326 45 Q C 0.001 175.428 176.000 -0.955 0.000 1.302 45 Q CA 1.174 56.446 55.803 -0.886 0.000 0.949 45 Q CB -1.903 26.655 28.738 -0.300 0.000 1.204 45 Q HN 0.578 nan 8.270 nan 0.000 0.444 46 S N -2.340 112.844 115.700 -0.861 0.000 3.965 46 S HA 0.287 4.759 4.470 0.004 0.000 0.195 46 S C 0.644 175.021 174.600 -0.371 0.000 1.449 46 S CA -0.840 57.094 58.200 -0.443 0.000 0.965 46 S CB -0.529 62.554 63.200 -0.195 0.000 1.459 46 S HN 0.449 nan 8.310 nan 0.000 0.476 47 W N 1.544 122.837 121.300 -0.013 0.000 2.584 47 W HA 0.125 4.787 4.660 0.003 0.000 0.264 47 W C 1.090 177.701 176.519 0.153 0.000 1.264 47 W CA -0.529 56.855 57.345 0.066 0.000 1.306 47 W CB -0.147 29.375 29.460 0.103 0.000 1.110 47 W HN 0.361 nan 8.180 nan 0.000 0.606 55 A N 0.568 123.456 122.820 0.114 0.000 2.275 55 A HA 0.567 4.889 4.320 0.004 0.000 0.212 55 A C 1.102 178.749 177.584 0.103 0.000 1.201 55 A CA 0.464 52.564 52.037 0.105 0.000 0.843 55 A CB 0.161 19.201 19.000 0.066 0.000 0.873 55 A HN 0.613 nan 8.150 nan 0.000 0.492 56 T N -1.309 113.315 114.554 0.117 0.000 2.925 56 T HA 0.208 4.560 4.350 0.004 0.000 0.285 56 T C 1.272 176.074 174.700 0.171 0.000 1.021 56 T CA -0.437 61.731 62.100 0.112 0.000 1.042 56 T CB 0.915 69.833 68.868 0.082 0.000 1.037 56 T HN 0.375 nan 8.240 nan 0.000 0.481 57 N N 2.152 120.948 118.700 0.160 0.000 2.036 57 N HA -0.191 4.552 4.740 0.004 0.000 0.195 57 N C 1.990 177.625 175.510 0.209 0.000 1.037 57 N CA 1.728 54.905 53.050 0.212 0.000 0.855 57 N CB -0.295 38.294 38.487 0.169 0.000 1.033 57 N HN 0.692 nan 8.380 nan 0.000 0.423 58 A N 0.488 123.395 122.820 0.145 0.000 1.884 58 A HA -0.143 4.179 4.320 0.004 0.000 0.219 58 A C 2.370 180.026 177.584 0.118 0.000 1.197 58 A CA 2.376 54.483 52.037 0.117 0.000 0.637 58 A CB -1.532 17.520 19.000 0.087 0.000 0.827 58 A HN 0.553 nan 8.150 nan 0.000 0.450 59 G N -2.508 106.368 108.800 0.127 0.000 2.394 59 G HA2 -0.193 3.770 3.960 0.004 0.000 0.215 59 G HA3 -0.193 3.770 3.960 0.004 0.000 0.215 59 G C 1.539 176.528 174.900 0.149 0.000 1.165 59 G CA 1.160 46.328 45.100 0.113 0.000 0.784 59 G HN 0.550 nan 8.290 nan 0.000 0.535 60 Y N 1.316 121.676 120.300 0.100 0.000 2.097 60 Y HA -0.111 4.441 4.550 0.004 0.000 0.282 60 Y C 2.651 178.624 175.900 0.123 0.000 1.152 60 Y CA 1.532 59.709 58.100 0.129 0.000 1.136 60 Y CB -0.282 38.266 38.460 0.146 0.000 0.975 60 Y HN 0.100 nan 8.280 nan 0.000 0.498 61 L N -0.514 120.787 121.223 0.131 0.000 2.046 61 L HA -0.264 4.078 4.340 0.004 0.000 0.208 61 L C 2.942 179.788 176.870 -0.039 0.000 1.077 61 L CA 1.580 56.437 54.840 0.028 0.000 0.747 61 L CB -1.225 40.894 42.059 0.099 0.000 0.896 61 L HN 0.226 nan 8.230 nan 0.000 0.432 62 R N -0.050 120.455 120.500 0.008 0.000 2.096 62 R HA -0.279 4.063 4.340 0.004 0.000 0.240 62 R C 2.058 178.338 176.300 -0.034 0.000 1.139 62 R CA 2.275 58.374 56.100 -0.001 0.000 0.952 62 R CB -1.992 28.326 30.300 0.031 0.000 0.854 62 R HN 0.542 nan 8.270 nan 0.000 0.436 63 H N 0.151 119.130 119.070 -0.152 0.000 2.321 63 H HA 0.127 4.685 4.556 0.004 0.000 0.300 63 H C 1.058 176.229 175.328 -0.263 0.000 1.087 63 H CA 1.333 57.263 56.048 -0.197 0.000 1.319 63 H CB -0.414 29.219 29.762 -0.214 0.000 1.379 63 H HN 0.513 nan 8.280 nan 0.000 0.501 67 V N 1.033 120.714 119.914 -0.389 0.000 3.510 67 V HA 0.279 4.402 4.120 0.004 0.000 0.270 67 V C 1.464 177.353 176.094 -0.342 0.000 1.201 67 V CA 1.976 64.057 62.300 -0.365 0.000 1.166 67 V CB -0.420 31.093 31.823 -0.517 0.000 0.825 67 V HN 0.602 nan 8.190 nan 0.000 0.484 68 G N 0.219 108.712 108.800 -0.511 0.000 2.153 68 G HA2 -0.335 3.627 3.960 0.004 0.000 0.252 68 G HA3 -0.335 3.627 3.960 0.004 0.000 0.252 68 G C 0.325 174.865 174.900 -0.601 0.000 0.994 68 G CA 0.520 45.214 45.100 -0.677 0.000 0.698 68 G HN 0.712 nan 8.290 nan 0.000 0.521 69 H N 0.181 118.877 119.070 -0.623 0.000 2.966 69 H HA 0.486 5.045 4.556 0.004 0.000 0.217 69 H C 1.263 176.420 175.328 -0.284 0.000 1.906 69 H CA -1.494 54.353 56.048 -0.335 0.000 1.351 69 H CB -0.854 28.771 29.762 -0.227 0.000 1.722 69 H HN 0.272 nan 8.280 nan 0.000 0.562 70 F N 0.030 119.972 119.950 -0.013 0.000 2.502 70 F HA -0.125 4.404 4.527 0.004 0.000 0.298 70 F C 2.606 178.331 175.800 -0.125 0.000 1.111 70 F CA 0.942 58.899 58.000 -0.071 0.000 1.445 70 F CB -0.311 38.668 39.000 -0.034 0.000 1.081 70 F HN 0.453 nan 8.300 nan 0.000 0.558 71 S N -0.721 114.979 115.700 0.000 0.000 2.442 71 S HA -0.155 4.317 4.470 0.004 0.000 0.236 71 S C 2.113 176.608 174.600 -0.175 0.000 1.007 71 S CA 1.091 59.239 58.200 -0.086 0.000 0.965 71 S CB -1.093 62.080 63.200 -0.045 0.000 0.773 71 S HN 0.238 nan 8.310 nan 0.000 0.504 72 V N 1.564 121.319 119.914 -0.264 0.000 2.759 72 V HA 0.019 4.141 4.120 0.004 0.000 0.256 72 V C 2.088 178.201 176.094 0.031 0.000 1.080 72 V CA 1.385 63.618 62.300 -0.112 0.000 1.101 72 V CB -0.612 31.082 31.823 -0.215 0.000 0.698 72 V HN 0.622 nan 8.190 nan 0.000 0.477 73 L N -0.385 120.853 121.223 0.024 0.000 2.275 73 L HA -0.123 4.220 4.340 0.004 0.000 0.215 73 L C 2.353 179.227 176.870 0.007 0.000 1.119 73 L CA 1.342 56.252 54.840 0.116 0.000 0.790 73 L CB -0.601 41.573 42.059 0.191 0.000 0.919 73 L HN 0.407 nan 8.230 nan 0.000 0.443 74 E N -0.744 119.369 120.200 -0.146 0.000 2.338 74 E HA -0.179 4.173 4.350 0.004 0.000 0.197 74 E C 1.808 178.223 176.600 -0.308 0.000 1.007 74 E CA 0.547 56.792 56.400 -0.257 0.000 0.849 74 E CB -0.040 29.456 29.700 -0.340 0.000 0.774 74 E HN 0.603 nan 8.360 nan 0.000 0.506 75 H N 0.040 119.063 119.070 -0.078 0.000 2.495 75 H HA 0.145 4.704 4.556 0.004 0.000 0.287 75 H C 0.677 175.926 175.328 -0.131 0.000 1.033 75 H CA 0.832 56.837 56.048 -0.071 0.000 1.307 75 H CB 0.140 29.893 29.762 -0.016 0.000 1.401 75 H HN 0.046 nan 8.280 nan 0.000 0.555 76 A N 1.490 124.194 122.820 -0.193 0.000 2.317 76 A HA 0.497 4.820 4.320 0.004 0.000 0.327 76 A C 0.184 177.471 177.584 -0.495 0.000 1.178 76 A CA -0.321 51.459 52.037 -0.428 0.000 0.817 76 A CB 0.897 19.399 19.000 -0.830 0.000 1.189 76 A HN 0.288 nan 8.150 nan 0.000 0.489 77 S N 0.703 116.258 115.700 -0.243 0.000 2.599 77 S HA 0.835 5.307 4.470 0.004 0.000 0.287 77 S C -0.987 173.646 174.600 0.056 0.000 1.105 77 S CA -0.634 57.539 58.200 -0.045 0.000 0.899 77 S CB 1.668 64.858 63.200 -0.018 0.000 1.100 77 S HN 1.003 nan 8.310 nan 0.000 0.482 78 V N 1.620 121.662 119.914 0.213 0.000 2.760 78 V HA 0.673 4.795 4.120 0.004 0.000 0.309 78 V C -0.634 175.510 176.094 0.084 0.000 1.077 78 V CA -0.591 61.742 62.300 0.056 0.000 0.910 78 V CB 2.219 33.976 31.823 -0.111 0.000 1.008 78 V HN 1.050 nan 8.190 nan 0.000 0.424 79 S N 3.831 119.447 115.700 -0.140 0.000 2.503 79 S HA 0.849 5.321 4.470 0.004 0.000 0.301 79 S C -1.080 173.327 174.600 -0.322 0.000 1.087 79 S CA -0.429 57.735 58.200 -0.060 0.000 1.042 79 S CB 1.419 64.636 63.200 0.027 0.000 1.043 79 S HN 0.426 nan 8.310 nan 0.000 0.489 80 F N 1.483 121.551 119.950 0.197 0.000 2.522 80 F HA 0.458 4.987 4.527 0.003 0.000 0.324 80 F C -0.477 175.441 175.800 0.198 0.000 1.077 80 F CA -1.031 57.048 58.000 0.130 0.000 0.944 80 F CB 1.071 40.110 39.000 0.065 0.000 1.175 80 F HN 0.574 nan 8.300 nan 0.000 0.468 81 Y N 3.991 124.429 120.300 0.230 0.000 2.342 81 Y HA 0.684 5.236 4.550 0.003 0.000 0.338 81 Y C -1.005 174.964 175.900 0.116 0.000 0.965 81 Y CA -1.588 56.594 58.100 0.137 0.000 1.159 81 Y CB 0.510 39.018 38.460 0.080 0.000 1.157 81 Y HN 0.439 nan 8.280 nan 0.000 0.486 82 I N 6.577 127.021 120.570 -0.209 0.000 2.378 82 I HA 0.456 4.628 4.170 0.004 0.000 0.291 82 I C -0.202 175.667 176.117 -0.414 0.000 0.992 82 I CA -0.527 60.625 61.300 -0.247 0.000 1.154 82 I CB 1.940 39.887 38.000 -0.089 0.000 1.315 82 I HN 0.679 nan 8.210 nan 0.000 0.448 83 T N 0.699 115.039 114.554 -0.358 0.000 2.916 83 T HA 0.676 5.028 4.350 0.004 0.000 0.292 83 T C 0.547 175.153 174.700 -0.157 0.000 1.064 83 T CA -0.297 61.629 62.100 -0.290 0.000 1.011 83 T CB 1.771 70.449 68.868 -0.316 0.000 1.152 83 T HN 1.061 nan 8.240 nan 0.000 0.510 84 G N 0.468 109.203 108.800 -0.107 0.000 2.246 84 G HA2 -0.181 3.782 3.960 0.004 0.000 0.273 84 G HA3 -0.181 3.782 3.960 0.004 0.000 0.273 84 G C -0.219 174.644 174.900 -0.062 0.000 1.055 84 G CA 0.311 45.369 45.100 -0.070 0.000 0.851 84 G HN 1.176 nan 8.290 nan 0.000 0.500 85 I N 0.842 121.375 120.570 -0.063 0.000 2.530 85 I HA 0.674 4.846 4.170 0.004 0.000 0.297 85 I C 0.747 176.844 176.117 -0.033 0.000 1.011 85 I CA -0.470 60.803 61.300 -0.046 0.000 1.107 85 I CB 1.681 39.650 38.000 -0.052 0.000 1.285 85 I HN 0.363 nan 8.210 nan 0.000 0.436 86 S N 6.421 122.108 115.700 -0.022 0.000 2.617 86 S HA 0.370 4.842 4.470 0.004 0.000 0.269 86 S C 1.123 175.717 174.600 -0.011 0.000 1.292 86 S CA -0.526 57.665 58.200 -0.016 0.000 1.010 86 S CB 1.566 64.760 63.200 -0.011 0.000 0.944 86 S HN 0.800 nan 8.310 nan 0.000 0.536 87 R N 1.119 121.613 120.500 -0.010 0.000 2.096 87 R HA -0.136 4.206 4.340 0.004 0.000 0.240 87 R C 2.665 178.973 176.300 0.014 0.000 1.139 87 R CA 2.019 58.117 56.100 -0.003 0.000 0.952 87 R CB -0.992 29.302 30.300 -0.011 0.000 0.854 87 R HN 0.930 nan 8.270 nan 0.000 0.436 88 S N 0.118 115.822 115.700 0.006 0.000 2.383 88 S HA -0.185 4.287 4.470 0.004 0.000 0.227 88 S C 2.349 176.979 174.600 0.049 0.000 1.026 88 S CA 1.183 59.395 58.200 0.021 0.000 0.981 88 S CB -0.798 62.400 63.200 -0.003 0.000 0.818 88 S HN 0.493 nan 8.310 nan 0.000 0.472 89 C N 2.332 121.648 119.300 0.027 0.000 2.440 89 C HA -0.042 4.420 4.460 0.004 0.000 0.278 89 C C 2.898 177.903 174.990 0.024 0.000 1.295 89 C CA 1.493 60.529 59.018 0.030 0.000 1.738 89 C CB -1.809 25.940 27.740 0.016 0.000 1.987 89 C HN 0.675 nan 8.230 nan 0.000 0.492 90 T N -1.107 113.448 114.554 0.003 0.000 2.788 90 T HA -0.192 4.160 4.350 0.004 0.000 0.268 90 T C 1.529 176.189 174.700 -0.066 0.000 1.044 90 T CA 2.047 64.120 62.100 -0.046 0.000 1.139 90 T CB -0.607 68.231 68.868 -0.050 0.000 0.867 90 T HN 0.806 nan 8.240 nan 0.000 0.454 91 H N 1.260 120.281 119.070 -0.083 0.000 2.387 91 H HA -0.038 4.520 4.556 0.003 0.000 0.299 91 H C 2.189 177.473 175.328 -0.073 0.000 1.090 91 H CA 1.708 57.705 56.048 -0.084 0.000 1.332 91 H CB 0.023 29.752 29.762 -0.055 0.000 1.386 91 H HN 0.460 nan 8.280 nan 0.000 0.516 92 E N -0.347 119.864 120.200 0.018 0.000 2.072 92 E HA -0.138 4.215 4.350 0.004 0.000 0.191 92 E C 2.175 178.773 176.600 -0.004 0.000 0.985 92 E CA 0.932 57.333 56.400 0.002 0.000 0.801 92 E CB -0.108 29.634 29.700 0.071 0.000 0.750 92 E HN 0.353 nan 8.360 nan 0.000 0.452 93 L N 1.706 122.931 121.223 0.002 0.000 2.012 93 L HA -0.165 4.177 4.340 0.004 0.000 0.210 93 L C 2.206 178.966 176.870 -0.184 0.000 1.073 93 L CA 1.669 56.507 54.840 -0.003 0.000 0.748 93 L CB -0.430 41.565 42.059 -0.106 0.000 0.891 93 L HN 0.237 nan 8.230 nan 0.000 0.431 94 I N -3.798 116.501 120.570 -0.451 0.000 3.444 94 I HA -0.027 4.145 4.170 0.004 0.000 0.287 94 I C 1.889 177.825 176.117 -0.303 0.000 1.302 94 I CA 0.419 61.267 61.300 -0.753 0.000 1.368 94 I CB -0.526 36.951 38.000 -0.872 0.000 1.048 94 I HN 0.092 nan 8.210 nan 0.000 0.487 95 R N 0.892 121.247 120.500 -0.241 0.000 2.193 95 R HA 0.010 4.352 4.340 0.004 0.000 0.229 95 R C 0.313 176.535 176.300 -0.130 0.000 1.110 95 R CA 0.586 56.562 56.100 -0.206 0.000 0.988 95 R CB -0.875 29.272 30.300 -0.256 0.000 0.871 95 R HN 0.552 nan 8.270 nan 0.000 0.458 96 H N 1.593 120.742 119.070 0.132 0.000 2.800 96 H HA 0.155 4.714 4.556 0.004 0.000 0.291 96 H C 0.368 175.893 175.328 0.328 0.000 1.076 96 H CA 0.041 56.262 56.048 0.289 0.000 1.452 96 H CB 0.626 30.620 29.762 0.387 0.000 1.461 96 H HN -0.113 nan 8.280 nan 0.000 0.488 97 R N 1.474 122.112 120.500 0.231 0.000 2.637 97 R HA 0.063 4.405 4.340 0.004 0.000 0.269 97 R C 0.452 176.711 176.300 -0.069 0.000 1.089 97 R CA -0.471 55.615 56.100 -0.024 0.000 1.177 97 R CB 0.506 30.646 30.300 -0.267 0.000 1.091 97 R HN 0.793 nan 8.270 nan 0.000 0.540 98 H N -1.539 117.506 119.070 -0.041 0.000 3.080 98 H HA -0.182 4.377 4.556 0.005 0.000 0.254 98 H C -0.813 174.207 175.328 -0.515 0.000 1.179 98 H CA 0.753 56.659 56.048 -0.237 0.000 1.144 98 H CB -1.791 27.812 29.762 -0.266 0.000 1.261 98 H HN 0.332 nan 8.280 nan 0.000 0.333 99 F N -0.067 119.731 119.950 -0.254 0.000 2.556 99 F HA 0.551 5.079 4.527 0.003 0.000 0.327 99 F C 0.662 176.067 175.800 -0.659 0.000 1.059 99 F CA -0.548 57.121 58.000 -0.550 0.000 0.953 99 F CB 1.880 40.390 39.000 -0.815 0.000 1.227 99 F HN -0.191 nan 8.300 nan 0.000 0.478 100 S N 0.777 116.226 115.700 -0.418 0.000 2.501 100 S HA 0.654 5.126 4.470 0.004 0.000 0.301 100 S C -1.635 172.684 174.600 -0.469 0.000 1.096 100 S CA -0.550 57.428 58.200 -0.371 0.000 1.063 100 S CB 0.864 63.978 63.200 -0.143 0.000 1.042 100 S HN 0.353 nan 8.310 nan 0.000 0.494 101 Y N 0.394 120.721 120.300 0.045 0.000 2.462 101 Y HA 0.553 5.104 4.550 0.003 0.000 0.346 101 Y C 0.218 176.138 175.900 0.034 0.000 0.976 101 Y CA -0.915 57.204 58.100 0.032 0.000 1.044 101 Y CB 1.918 40.380 38.460 0.003 0.000 1.230 101 Y HN 0.470 nan 8.280 nan 0.000 0.455 102 S N 2.522 118.340 115.700 0.197 0.000 2.707 102 S HA 0.324 4.796 4.470 0.004 0.000 0.312 102 S C -1.033 173.640 174.600 0.121 0.000 1.116 102 S CA -0.829 57.448 58.200 0.128 0.000 1.078 102 S CB 1.092 64.344 63.200 0.085 0.000 0.997 102 S HN 0.641 nan 8.310 nan 0.000 0.477 103 Q N 2.618 122.471 119.800 0.088 0.000 2.274 103 Q HA 0.518 4.860 4.340 0.004 0.000 0.260 103 Q C -0.606 175.412 176.000 0.029 0.000 0.974 103 Q CA -1.022 54.815 55.803 0.056 0.000 0.876 103 Q CB 0.998 29.750 28.738 0.024 0.000 1.297 103 Q HN 0.611 nan 8.270 nan 0.000 0.446 104 L N 2.856 124.082 121.223 0.006 0.000 2.678 104 L HA -0.034 4.308 4.340 0.004 0.000 0.285 104 L C -0.594 176.268 176.870 -0.014 0.000 1.233 104 L CA 1.075 55.885 54.840 -0.051 0.000 0.920 104 L CB 0.403 42.398 42.059 -0.107 0.000 1.176 104 L HN 0.601 nan 8.230 nan 0.000 0.495 105 S N 4.120 119.825 115.700 0.007 0.000 2.560 105 S HA -0.018 4.454 4.470 0.004 0.000 0.284 105 S C 0.954 175.604 174.600 0.084 0.000 1.327 105 S CA -0.145 58.089 58.200 0.057 0.000 1.055 105 S CB 1.007 64.257 63.200 0.084 0.000 0.868 105 S HN 0.851 nan 8.310 nan 0.000 0.506 106 Q N 2.645 122.483 119.800 0.064 0.000 2.167 106 Q HA -0.109 4.234 4.340 0.004 0.000 0.202 106 Q C 1.856 177.898 176.000 0.071 0.000 0.970 106 Q CA 1.135 56.972 55.803 0.057 0.000 0.855 106 Q CB 0.021 28.782 28.738 0.038 0.000 0.911 106 Q HN 0.566 nan 8.270 nan 0.000 0.438 107 R N -0.718 119.832 120.500 0.084 0.000 2.159 107 R HA -0.149 4.193 4.340 0.004 0.000 0.237 107 R C 0.527 176.885 176.300 0.096 0.000 1.131 107 R CA 0.521 56.672 56.100 0.084 0.000 0.982 107 R CB -0.406 29.942 30.300 0.081 0.000 0.868 107 R HN 0.253 nan 8.270 nan 0.000 0.453 108 Y N 1.072 121.371 120.300 -0.001 0.000 2.511 108 Y HA 0.120 4.671 4.550 0.003 0.000 0.332 108 Y C -0.545 175.332 175.900 -0.038 0.000 1.177 108 Y CA -0.130 57.966 58.100 -0.006 0.000 1.422 108 Y CB 0.748 39.211 38.460 0.005 0.000 1.271 108 Y HN -0.323 nan 8.280 nan 0.000 0.550 109 V N 8.585 128.198 119.914 -0.503 0.000 2.569 109 V HA 0.282 4.405 4.120 0.004 0.000 0.301 109 V C -1.742 174.057 176.094 -0.492 0.000 1.044 109 V CA -1.536 60.545 62.300 -0.365 0.000 0.874 109 V CB 1.336 32.999 31.823 -0.266 0.000 1.002 109 V HN 0.858 nan 8.190 nan 0.000 0.424 115 R N 1.387 121.890 120.500 0.005 0.000 2.338 115 R HA 0.914 5.256 4.340 0.004 0.000 0.317 115 R C -0.841 175.459 176.300 0.001 0.000 0.968 115 R CA -0.579 55.527 56.100 0.009 0.000 0.849 115 R CB 1.036 31.349 30.300 0.022 0.000 1.128 115 R HN 0.529 nan 8.270 nan 0.000 0.448 116 V N 2.306 122.219 119.914 -0.001 0.000 2.823 116 V HA 0.601 4.723 4.120 0.004 0.000 0.312 116 V C -0.501 175.589 176.094 -0.007 0.000 1.072 116 V CA -0.880 61.417 62.300 -0.006 0.000 0.937 116 V CB 2.544 34.364 31.823 -0.005 0.000 1.013 116 V HN 0.679 nan 8.190 nan 0.000 0.430 117 V N 4.754 124.661 119.914 -0.011 0.000 2.370 117 V HA 0.377 4.499 4.120 0.004 0.000 0.279 117 V C -0.093 175.995 176.094 -0.011 0.000 1.029 117 V CA -0.620 61.672 62.300 -0.013 0.000 0.870 117 V CB 1.703 33.516 31.823 -0.018 0.000 0.984 117 V HN 0.601 nan 8.190 nan 0.000 0.451 118 V N 7.576 127.485 119.914 -0.009 0.000 2.488 118 V HA 0.222 4.344 4.120 0.004 0.000 0.277 118 V C -2.055 174.034 176.094 -0.009 0.000 1.046 118 V CA -1.674 60.622 62.300 -0.007 0.000 0.986 118 V CB 0.857 32.678 31.823 -0.003 0.000 0.989 118 V HN 0.752 nan 8.190 nan 0.000 0.475 119 P HA 0.114 nan 4.420 nan 0.000 0.264 119 P C -2.002 175.292 177.300 -0.009 0.000 1.183 119 P CA -0.905 62.190 63.100 -0.009 0.000 0.763 119 P CB 0.089 31.784 31.700 -0.007 0.000 0.807 120 P HA -0.126 nan 4.420 nan 0.000 0.217 120 P C 0.924 178.218 177.300 -0.010 0.000 1.148 120 P CA 1.391 64.483 63.100 -0.013 0.000 0.828 120 P CB -0.145 31.546 31.700 -0.016 0.000 0.783 124 D N 0.950 121.349 120.400 -0.001 0.000 2.234 124 D HA -0.029 4.614 4.640 0.004 0.000 0.205 124 D C -0.089 176.212 176.300 0.002 0.000 0.962 124 D CA 0.982 54.982 54.000 -0.001 0.000 0.855 124 D CB 0.412 41.211 40.800 -0.001 0.000 0.951 124 D HN -0.014 nan 8.370 nan 0.000 0.500 125 D N -1.384 119.020 120.400 0.006 0.000 2.649 125 D HA 0.392 5.034 4.640 0.004 0.000 0.249 125 D C 0.288 176.599 176.300 0.019 0.000 1.112 125 D CA -0.451 53.556 54.000 0.011 0.000 0.850 125 D CB 2.029 42.836 40.800 0.012 0.000 1.399 125 D HN -0.029 nan 8.370 nan 0.000 0.503 126 A N 3.231 126.062 122.820 0.019 0.000 1.970 126 A HA -0.095 4.227 4.320 0.004 0.000 0.216 126 A C 1.619 179.239 177.584 0.060 0.000 1.170 126 A CA 1.163 53.216 52.037 0.026 0.000 0.645 126 A CB -0.042 18.960 19.000 0.004 0.000 0.816 126 A HN 0.592 nan 8.150 nan 0.000 0.447 127 D N -0.040 120.395 120.400 0.058 0.000 2.103 127 D HA -0.062 4.580 4.640 0.004 0.000 0.199 127 D C 1.899 178.247 176.300 0.080 0.000 0.978 127 D CA 1.024 55.078 54.000 0.089 0.000 0.829 127 D CB -0.163 40.670 40.800 0.056 0.000 0.981 127 D HN 0.367 nan 8.370 nan 0.000 0.464 128 L N -0.063 121.186 121.223 0.045 0.000 2.017 128 L HA -0.111 4.231 4.340 0.004 0.000 0.208 128 L C 2.750 179.638 176.870 0.029 0.000 1.073 128 L CA 1.069 55.924 54.840 0.025 0.000 0.745 128 L CB -0.408 41.660 42.059 0.015 0.000 0.894 128 L HN 0.018 nan 8.230 nan 0.000 0.432 129 R N -0.942 119.585 120.500 0.044 0.000 2.091 129 R HA -0.227 4.116 4.340 0.004 0.000 0.238 129 R C 2.516 178.866 176.300 0.082 0.000 1.136 129 R CA 1.697 57.827 56.100 0.049 0.000 0.959 129 R CB -0.370 29.958 30.300 0.046 0.000 0.856 129 R HN 0.463 nan 8.270 nan 0.000 0.437 130 H N 0.089 119.158 119.070 -0.003 0.000 2.321 130 H HA -0.102 4.457 4.556 0.004 0.000 0.300 130 H C 2.095 177.422 175.328 -0.001 0.000 1.087 130 H CA 1.896 57.943 56.048 -0.002 0.000 1.319 130 H CB -0.001 29.760 29.762 -0.001 0.000 1.379 130 H HN 0.210 nan 8.280 nan 0.000 0.501 131 I N 0.589 121.076 120.570 -0.138 0.000 2.194 131 I HA -0.311 3.862 4.170 0.004 0.000 0.246 131 I C 2.722 178.768 176.117 -0.119 0.000 1.093 131 I CA 0.923 62.118 61.300 -0.174 0.000 1.355 131 I CB -0.277 37.678 38.000 -0.076 0.000 1.046 131 I HN 0.257 nan 8.210 nan 0.000 0.413 132 L N 0.731 121.919 121.223 -0.057 0.000 2.005 132 L HA -0.204 4.138 4.340 0.004 0.000 0.207 132 L C 2.833 179.683 176.870 -0.033 0.000 1.072 132 L CA 2.619 57.439 54.840 -0.035 0.000 0.744 132 L CB -0.916 41.136 42.059 -0.013 0.000 0.895 132 L HN 0.449 nan 8.230 nan 0.000 0.433 133 T N -3.835 110.709 114.554 -0.017 0.000 2.788 133 T HA -0.155 4.197 4.350 0.004 0.000 0.268 133 T C 1.786 176.473 174.700 -0.021 0.000 1.044 133 T CA 1.092 63.191 62.100 -0.001 0.000 1.139 133 T CB -0.512 68.378 68.868 0.037 0.000 0.867 133 T HN 0.325 nan 8.240 nan 0.000 0.454 134 E N 2.003 122.159 120.200 -0.073 0.000 2.049 134 E HA -0.107 4.245 4.350 0.004 0.000 0.198 134 E C 2.713 179.276 176.600 -0.062 0.000 1.007 134 E CA 1.612 57.955 56.400 -0.095 0.000 0.809 134 E CB -1.053 28.510 29.700 -0.228 0.000 0.749 134 E HN 0.696 nan 8.360 nan 0.000 0.450 135 A N 1.391 124.171 122.820 -0.067 0.000 1.948 135 A HA -0.184 4.138 4.320 0.004 0.000 0.220 135 A C 2.414 179.984 177.584 -0.023 0.000 1.177 135 A CA 2.524 54.536 52.037 -0.041 0.000 0.636 135 A CB -0.632 18.344 19.000 -0.041 0.000 0.815 135 A HN 0.292 nan 8.150 nan 0.000 0.449 136 A N -0.202 122.606 122.820 -0.020 0.000 1.930 136 A HA -0.133 4.189 4.320 0.004 0.000 0.217 136 A C 1.751 179.333 177.584 -0.003 0.000 1.175 136 A CA 1.795 53.826 52.037 -0.011 0.000 0.627 136 A CB -0.507 18.487 19.000 -0.010 0.000 0.815 136 A HN 0.462 nan 8.150 nan 0.000 0.443 137 D N 0.276 120.675 120.400 -0.002 0.000 2.117 137 D HA -0.035 4.607 4.640 0.004 0.000 0.198 137 D C 2.218 178.526 176.300 0.013 0.000 0.982 137 D CA 1.514 55.519 54.000 0.008 0.000 0.828 137 D CB -0.494 40.312 40.800 0.010 0.000 0.967 137 D HN 0.409 nan 8.370 nan 0.000 0.464 138 A N 1.030 123.852 122.820 0.004 0.000 1.933 138 A HA -0.069 4.253 4.320 0.004 0.000 0.218 138 A C 2.301 179.897 177.584 0.020 0.000 1.175 138 A CA 2.256 54.298 52.037 0.007 0.000 0.628 138 A CB -0.717 18.280 19.000 -0.005 0.000 0.814 138 A HN 0.240 nan 8.150 nan 0.000 0.444 139 A N -0.333 122.498 122.820 0.019 0.000 1.877 139 A HA -0.161 4.162 4.320 0.004 0.000 0.216 139 A C 2.266 179.893 177.584 0.071 0.000 1.186 139 A CA 1.719 53.776 52.037 0.034 0.000 0.620 139 A CB -0.524 18.485 19.000 0.016 0.000 0.822 139 A HN 0.555 nan 8.150 nan 0.000 0.443 140 R N -0.323 120.213 120.500 0.059 0.000 2.081 140 R HA -0.123 4.219 4.340 0.004 0.000 0.235 140 R C 2.307 178.699 176.300 0.152 0.000 1.131 140 R CA 1.500 57.661 56.100 0.102 0.000 0.960 140 R CB -0.456 29.872 30.300 0.047 0.000 0.856 140 R HN 0.434 nan 8.270 nan 0.000 0.436 141 A N 0.232 123.103 122.820 0.085 0.000 1.873 141 A HA -0.188 4.134 4.320 0.004 0.000 0.218 141 A C 2.202 179.819 177.584 0.054 0.000 1.193 141 A CA 2.271 54.344 52.037 0.061 0.000 0.629 141 A CB -1.144 17.876 19.000 0.034 0.000 0.826 141 A HN 0.501 nan 8.150 nan 0.000 0.447 142 T N -1.373 113.215 114.554 0.056 0.000 2.720 142 T HA -0.217 4.135 4.350 0.004 0.000 0.268 142 T C 1.753 176.483 174.700 0.051 0.000 1.037 142 T CA 1.715 63.841 62.100 0.042 0.000 1.144 142 T CB -0.521 68.371 68.868 0.041 0.000 0.864 142 T HN 0.630 nan 8.240 nan 0.000 0.444 143 Y N 2.276 122.572 120.300 -0.007 0.000 2.128 143 Y HA -0.211 4.340 4.550 0.003 0.000 0.284 143 Y C 2.541 178.436 175.900 -0.008 0.000 1.154 143 Y CA 1.580 59.676 58.100 -0.007 0.000 1.149 143 Y CB -0.619 37.838 38.460 -0.006 0.000 0.976 143 Y HN 0.107 nan 8.280 nan 0.000 0.505 144 S N 0.020 115.596 115.700 -0.206 0.000 2.383 144 S HA -0.205 4.267 4.470 0.004 0.000 0.227 144 S C 1.908 176.381 174.600 -0.211 0.000 1.026 144 S CA 1.288 59.322 58.200 -0.277 0.000 0.981 144 S CB -0.376 62.795 63.200 -0.049 0.000 0.818 144 S HN 0.652 nan 8.310 nan 0.000 0.472 145 E N 0.952 121.080 120.200 -0.121 0.000 2.077 145 E HA -0.113 4.240 4.350 0.004 0.000 0.193 145 E C 1.946 178.483 176.600 -0.106 0.000 0.989 145 E CA 0.858 57.207 56.400 -0.086 0.000 0.800 145 E CB -0.109 29.564 29.700 -0.045 0.000 0.746 145 E HN 0.415 nan 8.360 nan 0.000 0.452 146 L N 0.352 121.499 121.223 -0.126 0.000 2.056 146 L HA -0.170 4.172 4.340 0.004 0.000 0.207 146 L C 2.622 179.399 176.870 -0.154 0.000 1.078 146 L CA 0.436 55.209 54.840 -0.112 0.000 0.749 146 L CB -0.329 41.682 42.059 -0.079 0.000 0.901 146 L HN 0.262 nan 8.230 nan 0.000 0.433 147 L N 0.087 121.142 121.223 -0.279 0.000 2.017 147 L HA -0.183 4.160 4.340 0.004 0.000 0.208 147 L C 2.667 179.438 176.870 -0.165 0.000 1.073 147 L CA 2.012 56.687 54.840 -0.275 0.000 0.745 147 L CB -0.688 41.074 42.059 -0.495 0.000 0.894 147 L HN 0.171 nan 8.230 nan 0.000 0.432 148 A N -0.384 122.344 122.820 -0.153 0.000 1.859 148 A HA -0.305 4.017 4.320 0.004 0.000 0.217 148 A C 2.313 179.855 177.584 -0.070 0.000 1.198 148 A CA 2.441 54.420 52.037 -0.096 0.000 0.629 148 A CB -0.643 18.308 19.000 -0.081 0.000 0.830 148 A HN 0.521 nan 8.150 nan 0.000 0.446 149 K N -1.076 119.284 120.400 -0.067 0.000 2.211 149 K HA 0.003 4.326 4.320 0.004 0.000 0.203 149 K C 1.775 178.349 176.600 -0.043 0.000 1.050 149 K CA 0.974 57.233 56.287 -0.047 0.000 0.945 149 K CB -0.205 32.270 32.500 -0.042 0.000 0.732 149 K HN 0.352 nan 8.250 nan 0.000 0.451 150 L N 1.699 122.890 121.223 -0.053 0.000 2.131 150 L HA -0.111 4.232 4.340 0.004 0.000 0.206 150 L C 1.819 178.668 176.870 -0.034 0.000 1.087 150 L CA 1.779 56.594 54.840 -0.042 0.000 0.767 150 L CB -0.284 41.747 42.059 -0.047 0.000 0.917 150 L HN 0.188 nan 8.230 nan 0.000 0.441 151 E N 0.117 120.293 120.200 -0.041 0.000 2.285 151 E HA 0.102 4.454 4.350 0.004 0.000 0.194 151 E C 1.204 177.791 176.600 -0.022 0.000 0.997 151 E CA 0.671 57.053 56.400 -0.030 0.000 0.845 151 E CB -0.729 28.951 29.700 -0.034 0.000 0.782 151 E HN 0.398 nan 8.360 nan 0.000 0.491 165 K N 0.231 120.644 120.400 0.021 0.000 2.103 165 K HA 0.122 4.445 4.320 0.004 0.000 0.204 165 K C 2.518 179.140 176.600 0.037 0.000 1.052 165 K CA 2.346 58.652 56.287 0.031 0.000 0.945 165 K CB -1.112 31.406 32.500 0.030 0.000 0.722 165 K HN 1.050 nan 8.250 nan 0.000 0.443 166 Q N -0.076 119.742 119.800 0.030 0.000 2.172 166 Q HA 0.381 4.723 4.340 0.004 0.000 0.200 166 Q C 2.649 178.670 176.000 0.035 0.000 0.964 166 Q CA 1.739 57.562 55.803 0.032 0.000 0.855 166 Q CB -0.903 27.850 28.738 0.025 0.000 0.918 166 Q HN 0.914 nan 8.270 nan 0.000 0.444 167 A N 1.308 124.144 122.820 0.027 0.000 1.917 167 A HA -0.255 4.067 4.320 0.004 0.000 0.219 167 A C 2.352 179.961 177.584 0.042 0.000 1.182 167 A CA 1.661 53.710 52.037 0.021 0.000 0.633 167 A CB -0.431 18.570 19.000 0.002 0.000 0.819 167 A HN 0.645 nan 8.150 nan 0.000 0.448 168 R N -1.343 119.195 120.500 0.063 0.000 2.080 168 R HA -0.160 4.182 4.340 0.004 0.000 0.236 168 R C 2.882 179.284 176.300 0.171 0.000 1.137 168 R CA 1.997 58.178 56.100 0.134 0.000 0.943 168 R CB -0.773 29.604 30.300 0.127 0.000 0.846 168 R HN 0.709 nan 8.270 nan 0.000 0.431 169 Q N 0.722 120.585 119.800 0.105 0.000 2.096 169 Q HA -0.116 4.226 4.340 0.004 0.000 0.204 169 Q C 2.151 178.202 176.000 0.085 0.000 0.982 169 Q CA 1.922 57.776 55.803 0.086 0.000 0.850 169 Q CB -0.825 27.948 28.738 0.060 0.000 0.901 169 Q HN 0.575 nan 8.270 nan 0.000 0.422 170 A N 0.383 123.246 122.820 0.072 0.000 2.014 170 A HA 0.380 4.702 4.320 0.004 0.000 0.218 170 A C 2.608 180.236 177.584 0.074 0.000 1.163 170 A CA 1.630 53.702 52.037 0.058 0.000 0.652 170 A CB -0.524 18.497 19.000 0.036 0.000 0.808 170 A HN 1.135 nan 8.150 nan 0.000 0.449 171 A N -0.267 122.617 122.820 0.107 0.000 2.119 171 A HA -0.022 4.300 4.320 0.004 0.000 0.217 171 A C 1.923 179.670 177.584 0.272 0.000 1.153 171 A CA 0.649 52.764 52.037 0.130 0.000 0.692 171 A CB -0.366 18.637 19.000 0.004 0.000 0.799 171 A HN 0.494 nan 8.150 nan 0.000 0.458 172 R N -0.124 120.522 120.500 0.243 0.000 2.343 172 R HA 0.114 4.456 4.340 0.004 0.000 0.202 172 R C 1.894 178.239 176.300 0.074 0.000 1.023 172 R CA 0.409 56.590 56.100 0.135 0.000 1.084 172 R CB -0.326 29.994 30.300 0.033 0.000 0.956 172 R HN 0.507 nan 8.270 nan 0.000 0.478 173 A N 1.227 124.092 122.820 0.076 0.000 2.032 173 A HA -0.118 4.204 4.320 0.004 0.000 0.221 173 A C 1.419 179.024 177.584 0.035 0.000 1.165 173 A CA 1.367 53.429 52.037 0.042 0.000 0.645 173 A CB -0.443 18.578 19.000 0.035 0.000 0.807 173 A HN 0.201 nan 8.150 nan 0.000 0.453 177 N N 0.205 118.891 118.700 -0.024 0.000 2.184 177 N HA -0.131 4.612 4.740 0.004 0.000 0.190 177 N C 1.527 177.025 175.510 -0.019 0.000 1.011 177 N CA 1.901 54.936 53.050 -0.025 0.000 0.867 177 N CB -0.413 38.058 38.487 -0.026 0.000 0.993 177 N HN 0.576 nan 8.380 nan 0.000 0.433 178 A N -0.110 122.700 122.820 -0.017 0.000 2.167 178 A HA 0.048 4.370 4.320 0.004 0.000 0.214 178 A C 0.770 178.345 177.584 -0.015 0.000 1.151 178 A CA 0.218 52.246 52.037 -0.015 0.000 0.735 178 A CB -0.555 18.437 19.000 -0.013 0.000 0.802 178 A HN 0.166 nan 8.150 nan 0.000 0.467 179 T N 1.865 116.410 114.554 -0.016 0.000 2.891 179 T HA 0.026 4.378 4.350 0.004 0.000 0.296 179 T C 0.202 174.894 174.700 -0.013 0.000 1.025 179 T CA 0.251 62.342 62.100 -0.016 0.000 1.149 179 T CB 0.242 69.097 68.868 -0.021 0.000 1.007 179 T HN 0.554 nan 8.240 nan 0.000 0.528 180 E N 1.594 121.788 120.200 -0.009 0.000 2.373 180 E HA 0.224 4.576 4.350 0.004 0.000 0.267 180 E C 0.061 176.652 176.600 -0.014 0.000 1.032 180 E CA -0.112 56.279 56.400 -0.014 0.000 0.889 180 E CB 0.743 30.436 29.700 -0.012 0.000 0.984 180 E HN 0.623 nan 8.360 nan 0.000 0.425 181 T N 2.893 117.430 114.554 -0.028 0.000 2.864 181 T HA 0.621 4.973 4.350 0.004 0.000 0.289 181 T C -1.119 173.545 174.700 -0.060 0.000 1.082 181 T CA -0.658 61.422 62.100 -0.034 0.000 1.009 181 T CB 0.993 69.847 68.868 -0.023 0.000 1.234 181 T HN 0.510 nan 8.240 nan 0.000 0.526 182 R N 0.805 121.270 120.500 -0.058 0.000 2.771 182 R HA 0.794 5.136 4.340 0.004 0.000 0.274 182 R C -1.379 174.922 176.300 0.002 0.000 0.987 182 R CA -0.901 55.149 56.100 -0.084 0.000 0.908 182 R CB 2.273 32.529 30.300 -0.074 0.000 1.213 182 R HN 0.634 nan 8.270 nan 0.000 0.468 183 I N 1.020 121.604 120.570 0.023 0.000 2.743 183 I HA 0.221 4.393 4.170 0.004 0.000 0.292 183 I C -1.435 174.827 176.117 0.242 0.000 1.343 183 I CA -0.934 60.440 61.300 0.124 0.000 1.038 183 I CB 2.374 40.414 38.000 0.067 0.000 1.311 183 I HN 0.308 nan 8.210 nan 0.000 0.426 184 V N 7.361 127.441 119.914 0.276 0.000 2.383 184 V HA 0.392 4.514 4.120 0.004 0.000 0.275 184 V C -0.230 176.011 176.094 0.245 0.000 1.036 184 V CA -0.441 62.026 62.300 0.278 0.000 0.889 184 V CB 1.249 33.188 31.823 0.193 0.000 0.985 184 V HN 0.397 nan 8.190 nan 0.000 0.459 185 V N 4.207 124.291 119.914 0.283 0.000 2.448 185 V HA 0.551 4.674 4.120 0.004 0.000 0.295 185 V C 0.146 176.422 176.094 0.303 0.000 1.025 185 V CA -0.295 62.157 62.300 0.254 0.000 0.859 185 V CB 2.005 33.994 31.823 0.276 0.000 0.988 185 V HN 0.909 nan 8.190 nan 0.000 0.431 186 T N 3.361 118.006 114.554 0.153 0.000 2.824 186 T HA 0.777 5.129 4.350 0.004 0.000 0.282 186 T C 0.134 174.873 174.700 0.065 0.000 0.993 186 T CA -0.473 61.734 62.100 0.178 0.000 0.967 186 T CB 1.723 70.627 68.868 0.060 0.000 0.960 186 T HN 1.050 nan 8.240 nan 0.000 0.441 187 G N 2.226 111.062 108.800 0.061 0.000 2.696 187 G HA2 0.566 4.528 3.960 0.004 0.000 0.295 187 G HA3 0.566 4.528 3.960 0.004 0.000 0.295 187 G C -0.683 174.138 174.900 -0.132 0.000 1.398 187 G CA -1.079 43.730 45.100 -0.486 0.000 0.920 187 G HN 0.743 nan 8.290 nan 0.000 0.492 188 N N -0.701 117.868 118.700 -0.219 0.000 2.354 188 N HA 0.087 4.829 4.740 0.004 0.000 0.246 188 N C 0.716 176.359 175.510 0.222 0.000 1.285 188 N CA -0.415 52.609 53.050 -0.043 0.000 0.925 188 N CB 0.533 38.934 38.487 -0.144 0.000 1.174 188 N HN 0.389 nan 8.380 nan 0.000 0.478 189 Y N -1.021 119.414 120.300 0.225 0.000 2.256 189 Y HA -0.085 4.467 4.550 0.004 0.000 0.288 189 Y C 2.527 178.547 175.900 0.200 0.000 1.155 189 Y CA 1.057 59.349 58.100 0.320 0.000 1.203 189 Y CB -0.652 37.908 38.460 0.167 0.000 0.980 189 Y HN 0.644 nan 8.280 nan 0.000 0.530 190 R N 0.131 120.758 120.500 0.212 0.000 2.073 190 R HA -0.132 4.210 4.340 0.004 0.000 0.234 190 R C 2.394 178.731 176.300 0.062 0.000 1.134 190 R CA 1.280 57.430 56.100 0.083 0.000 0.952 190 R CB -0.322 29.964 30.300 -0.023 0.000 0.850 190 R HN 0.249 nan 8.270 nan 0.000 0.433 191 A N 0.068 122.832 122.820 -0.093 0.000 1.902 191 A HA -0.172 4.151 4.320 0.004 0.000 0.217 191 A C 1.907 179.496 177.584 0.008 0.000 1.181 191 A CA 1.255 53.110 52.037 -0.305 0.000 0.623 191 A CB -1.018 17.347 19.000 -1.058 0.000 0.818 191 A HN 0.585 nan 8.150 nan 0.000 0.443 192 W N -0.208 121.255 121.300 0.273 0.000 2.338 192 W HA -0.158 4.505 4.660 0.005 0.000 0.304 192 W C 2.678 179.487 176.519 0.484 0.000 1.212 192 W CA 1.416 59.087 57.345 0.543 0.000 1.264 192 W CB -0.153 29.655 29.460 0.580 0.000 1.142 192 W HN 0.245 nan 8.180 nan 0.000 0.512 193 R N -1.063 119.814 120.500 0.630 0.000 2.081 193 R HA -0.196 4.147 4.340 0.004 0.000 0.235 193 R C 1.905 178.449 176.300 0.408 0.000 1.131 193 R CA 1.843 58.236 56.100 0.488 0.000 0.960 193 R CB -0.824 29.677 30.300 0.334 0.000 0.856 193 R HN 0.295 nan 8.270 nan 0.000 0.436 194 H N -0.041 119.180 119.070 0.252 0.000 2.357 194 H HA -0.139 4.420 4.556 0.004 0.000 0.301 194 H C 1.747 177.210 175.328 0.225 0.000 1.082 194 H CA 1.707 57.878 56.048 0.204 0.000 1.342 194 H CB -0.196 29.660 29.762 0.155 0.000 1.389 194 H HN 0.155 nan 8.280 nan 0.000 0.511 195 F N 0.585 120.607 119.950 0.121 0.000 2.095 195 F HA -0.187 4.342 4.527 0.004 0.000 0.298 195 F C 2.025 177.786 175.800 -0.064 0.000 1.104 195 F CA 1.784 59.715 58.000 -0.116 0.000 1.232 195 F CB -0.554 38.434 39.000 -0.019 0.000 0.987 195 F HN 0.214 nan 8.300 nan 0.000 0.475 196 I N 0.325 120.860 120.570 -0.058 0.000 2.202 196 I HA -0.164 4.008 4.170 0.004 0.000 0.242 196 I C 2.010 178.006 176.117 -0.202 0.000 1.091 196 I CA 0.604 61.731 61.300 -0.288 0.000 1.368 196 I CB -1.208 36.542 38.000 -0.417 0.000 1.058 196 I HN 0.216 nan 8.210 nan 0.000 0.410 200 A N 1.532 124.206 122.820 -0.244 0.000 2.507 200 A HA 0.303 4.625 4.320 0.004 0.000 0.270 200 A C 0.648 178.186 177.584 -0.076 0.000 1.318 200 A CA 0.165 52.107 52.037 -0.157 0.000 0.924 200 A CB -0.029 18.870 19.000 -0.167 0.000 1.061 200 A HN 0.202 nan 8.150 nan 0.000 0.516 201 S N -0.650 115.015 115.700 -0.059 0.000 2.713 201 S HA 0.327 4.799 4.470 0.004 0.000 0.283 201 S C 0.807 175.371 174.600 -0.060 0.000 1.161 201 S CA 0.098 58.277 58.200 -0.036 0.000 0.999 201 S CB 1.022 64.227 63.200 0.007 0.000 1.039 201 S HN 0.492 nan 8.310 nan 0.000 0.548 202 E N -0.135 119.992 120.200 -0.121 0.000 2.265 202 E HA -0.220 4.133 4.350 0.004 0.000 0.196 202 E C 0.978 177.496 176.600 -0.137 0.000 0.996 202 E CA 1.252 57.559 56.400 -0.154 0.000 0.832 202 E CB -0.519 29.051 29.700 -0.216 0.000 0.756 202 E HN 0.752 nan 8.360 nan 0.000 0.491 203 H N 0.661 119.722 119.070 -0.015 0.000 2.559 203 H HA 0.300 4.858 4.556 0.004 0.000 0.273 203 H C 0.451 175.770 175.328 -0.015 0.000 1.000 203 H CA 0.770 56.812 56.048 -0.011 0.000 1.195 203 H CB -0.013 29.745 29.762 -0.007 0.000 1.368 203 H HN 0.296 nan 8.280 nan 0.000 0.592 204 A N 1.407 124.268 122.820 0.068 0.000 2.303 204 A HA 0.311 4.633 4.320 0.004 0.000 0.317 204 A C -0.102 177.488 177.584 0.009 0.000 1.149 204 A CA -0.733 51.320 52.037 0.026 0.000 0.822 204 A CB 0.579 19.567 19.000 -0.019 0.000 1.131 204 A HN 0.334 nan 8.150 nan 0.000 0.493 205 D N 0.180 120.586 120.400 0.011 0.000 2.361 205 D HA 0.220 4.863 4.640 0.004 0.000 0.239 205 D C 1.187 177.482 176.300 -0.008 0.000 1.200 205 D CA 0.064 54.068 54.000 0.006 0.000 0.915 205 D CB 0.534 41.341 40.800 0.011 0.000 1.170 205 D HN 0.467 nan 8.370 nan 0.000 0.444 206 V N -1.676 118.232 119.914 -0.010 0.000 2.515 206 V HA -0.172 3.950 4.120 0.004 0.000 0.250 206 V C 1.957 178.039 176.094 -0.020 0.000 1.058 206 V CA 1.674 63.963 62.300 -0.018 0.000 1.064 206 V CB -1.059 30.754 31.823 -0.017 0.000 0.675 206 V HN 0.717 nan 8.190 nan 0.000 0.461 207 E N 0.330 120.523 120.200 -0.011 0.000 2.028 207 E HA -0.157 4.195 4.350 0.004 0.000 0.190 207 E C 2.157 178.754 176.600 -0.005 0.000 0.984 207 E CA 1.620 58.014 56.400 -0.010 0.000 0.800 207 E CB -0.126 29.571 29.700 -0.004 0.000 0.758 207 E HN 0.660 nan 8.360 nan 0.000 0.448 208 I N 0.711 121.285 120.570 0.007 0.000 2.361 208 I HA -0.243 3.929 4.170 0.004 0.000 0.251 208 I C 2.624 178.718 176.117 -0.039 0.000 1.133 208 I CA 0.876 62.189 61.300 0.022 0.000 1.413 208 I CB -0.009 38.021 38.000 0.050 0.000 1.073 208 I HN 0.029 nan 8.210 nan 0.000 0.424 209 R N 0.488 120.953 120.500 -0.058 0.000 2.066 209 R HA -0.197 4.145 4.340 0.004 0.000 0.232 209 R C 2.545 178.796 176.300 -0.082 0.000 1.131 209 R CA 1.454 57.499 56.100 -0.091 0.000 0.955 209 R CB -0.274 29.985 30.300 -0.068 0.000 0.851 209 R HN 0.240 nan 8.270 nan 0.000 0.432 210 R N 0.339 120.805 120.500 -0.057 0.000 2.096 210 R HA -0.197 4.146 4.340 0.004 0.000 0.240 210 R C 2.270 178.531 176.300 -0.064 0.000 1.139 210 R CA 1.888 57.954 56.100 -0.057 0.000 0.952 210 R CB -0.414 29.859 30.300 -0.044 0.000 0.854 210 R HN 0.271 nan 8.270 nan 0.000 0.436 211 L N 0.407 121.605 121.223 -0.040 0.000 2.027 211 L HA -0.039 4.303 4.340 0.004 0.000 0.206 211 L C 2.267 179.129 176.870 -0.013 0.000 1.074 211 L CA 2.194 57.020 54.840 -0.023 0.000 0.745 211 L CB -0.690 41.397 42.059 0.046 0.000 0.898 211 L HN 0.225 nan 8.230 nan 0.000 0.433 212 A N -0.006 122.801 122.820 -0.022 0.000 1.908 212 A HA -0.187 4.135 4.320 0.004 0.000 0.218 212 A C 2.188 179.686 177.584 -0.142 0.000 1.181 212 A CA 2.060 54.036 52.037 -0.102 0.000 0.627 212 A CB -0.835 17.925 19.000 -0.401 0.000 0.818 212 A HN 0.488 nan 8.150 nan 0.000 0.445 213 I N -0.353 120.132 120.570 -0.141 0.000 2.252 213 I HA -0.171 4.001 4.170 0.004 0.000 0.245 213 I C 2.433 178.455 176.117 -0.160 0.000 1.102 213 I CA 1.892 63.108 61.300 -0.140 0.000 1.385 213 I CB -1.268 36.671 38.000 -0.101 0.000 1.064 213 I HN 0.428 nan 8.210 nan 0.000 0.414 214 E N 0.916 121.019 120.200 -0.162 0.000 2.106 214 E HA -0.169 4.184 4.350 0.004 0.000 0.192 214 E C 2.383 178.785 176.600 -0.330 0.000 0.984 214 E CA 1.480 57.758 56.400 -0.204 0.000 0.806 214 E CB -0.219 29.372 29.700 -0.182 0.000 0.750 214 E HN 0.444 nan 8.360 nan 0.000 0.458 215 C N 0.086 119.142 119.300 -0.407 0.000 2.432 215 C HA -0.080 4.382 4.460 0.004 0.000 0.277 215 C C 2.591 177.282 174.990 -0.497 0.000 1.249 215 C CA 0.740 59.353 59.018 -0.675 0.000 1.725 215 C CB -1.230 26.164 27.740 -0.576 0.000 2.028 215 C HN 0.537 nan 8.230 nan 0.000 0.477 216 L N 1.468 122.468 121.223 -0.371 0.000 2.013 216 L HA -0.169 4.173 4.340 0.004 0.000 0.212 216 L C 2.673 179.336 176.870 -0.344 0.000 1.073 216 L CA 1.881 56.476 54.840 -0.408 0.000 0.753 216 L CB -0.785 41.086 42.059 -0.313 0.000 0.890 216 L HN 0.247 nan 8.230 nan 0.000 0.432 217 R N -0.773 119.583 120.500 -0.240 0.000 2.094 217 R HA -0.214 4.129 4.340 0.004 0.000 0.239 217 R C 2.267 178.468 176.300 -0.164 0.000 1.137 217 R CA 2.376 58.376 56.100 -0.167 0.000 0.943 217 R CB -0.458 29.762 30.300 -0.134 0.000 0.850 217 R HN 0.633 nan 8.270 nan 0.000 0.433 218 Q N 0.189 119.880 119.800 -0.181 0.000 2.119 218 Q HA -0.114 4.228 4.340 0.004 0.000 0.201 218 Q C 2.349 178.286 176.000 -0.105 0.000 0.972 218 Q CA 1.033 56.789 55.803 -0.079 0.000 0.847 218 Q CB -0.087 28.677 28.738 0.043 0.000 0.903 218 Q HN 0.380 nan 8.270 nan 0.000 0.433 219 L N 0.489 121.545 121.223 -0.277 0.000 2.046 219 L HA -0.172 4.170 4.340 0.004 0.000 0.208 219 L C 2.548 179.158 176.870 -0.434 0.000 1.077 219 L CA 1.078 55.605 54.840 -0.521 0.000 0.747 219 L CB -0.614 40.716 42.059 -1.215 0.000 0.896 219 L HN 0.180 nan 8.230 nan 0.000 0.432 220 A N -0.118 122.491 122.820 -0.352 0.000 1.972 220 A HA -0.152 4.171 4.320 0.004 0.000 0.219 220 A C 2.507 180.078 177.584 -0.022 0.000 1.169 220 A CA 1.611 53.595 52.037 -0.089 0.000 0.635 220 A CB -0.616 18.362 19.000 -0.036 0.000 0.810 220 A HN 0.413 nan 8.150 nan 0.000 0.446 221 A N -0.189 122.603 122.820 -0.045 0.000 1.930 221 A HA 0.028 4.350 4.320 0.004 0.000 0.217 221 A C 2.223 179.817 177.584 0.017 0.000 1.175 221 A CA 2.095 54.127 52.037 -0.007 0.000 0.627 221 A CB -0.880 18.113 19.000 -0.011 0.000 0.815 221 A HN 1.111 nan 8.150 nan 0.000 0.443 222 V N -4.798 115.124 119.914 0.013 0.000 2.992 222 V HA 0.579 4.701 4.120 0.004 0.000 0.250 222 V C 1.242 177.394 176.094 0.097 0.000 1.090 222 V CA 0.887 63.220 62.300 0.055 0.000 1.101 222 V CB -0.305 31.551 31.823 0.056 0.000 0.743 222 V HN 0.738 nan 8.190 nan 0.000 0.468 223 A N 0.384 123.258 122.820 0.090 0.000 3.297 223 A HA 0.688 5.010 4.320 0.004 0.000 0.304 223 A C -1.475 176.213 177.584 0.173 0.000 0.963 223 A CA -0.910 51.195 52.037 0.114 0.000 0.935 223 A CB 0.308 19.293 19.000 -0.026 0.000 1.093 223 A HN 0.350 nan 8.150 nan 0.000 0.480 224 P HA -0.259 nan 4.420 nan 0.000 0.215 224 P C 1.925 179.306 177.300 0.135 0.000 1.163 224 P CA 2.534 65.712 63.100 0.131 0.000 0.894 224 P CB 0.242 31.995 31.700 0.089 0.000 0.791 225 A N -0.706 122.172 122.820 0.097 0.000 1.948 225 A HA -0.190 4.132 4.320 0.004 0.000 0.220 225 A C 2.354 179.953 177.584 0.025 0.000 1.177 225 A CA 2.152 54.232 52.037 0.072 0.000 0.636 225 A CB -1.793 17.256 19.000 0.081 0.000 0.815 225 A HN 0.080 nan 8.150 nan 0.000 0.449 226 V N -2.025 117.863 119.914 -0.044 0.000 2.515 226 V HA -0.167 3.955 4.120 0.004 0.000 0.250 226 V C 1.670 177.520 176.094 -0.408 0.000 1.058 226 V CA 1.658 63.780 62.300 -0.297 0.000 1.064 226 V CB -0.801 30.625 31.823 -0.663 0.000 0.675 226 V HN 0.578 nan 8.190 nan 0.000 0.461 227 F N -0.468 119.516 119.950 0.057 0.000 2.639 227 F HA 0.506 5.035 4.527 0.003 0.000 0.302 227 F C 1.927 177.849 175.800 0.203 0.000 1.097 227 F CA 0.392 58.508 58.000 0.194 0.000 1.294 227 F CB -0.343 38.719 39.000 0.104 0.000 1.027 227 F HN 0.007 nan 8.300 nan 0.000 0.550 228 A N 0.631 123.579 122.820 0.213 0.000 1.972 228 A HA -0.212 4.111 4.320 0.004 0.000 0.219 228 A C 2.113 179.761 177.584 0.106 0.000 1.169 228 A CA 2.030 54.153 52.037 0.144 0.000 0.635 228 A CB -0.592 18.461 19.000 0.088 0.000 0.810 228 A HN 0.449 nan 8.150 nan 0.000 0.446 229 D N -0.969 119.461 120.400 0.049 0.000 2.269 229 D HA -0.063 4.579 4.640 0.004 0.000 0.208 229 D C 0.084 176.296 176.300 -0.146 0.000 0.963 229 D CA 0.149 54.103 54.000 -0.077 0.000 0.864 229 D CB -0.458 40.242 40.800 -0.167 0.000 0.936 229 D HN 0.355 nan 8.370 nan 0.000 0.505 230 F N 1.723 121.721 119.950 0.081 0.000 2.456 230 F HA 0.272 4.801 4.527 0.004 0.000 0.358 230 F C 1.093 176.926 175.800 0.054 0.000 1.095 230 F CA -0.117 57.928 58.000 0.075 0.000 1.216 230 F CB 0.765 39.834 39.000 0.115 0.000 1.125 230 F HN -0.241 nan 8.300 nan 0.000 0.549 231 E N 2.079 122.401 120.200 0.203 0.000 2.266 231 E HA 0.465 4.817 4.350 0.004 0.000 0.268 231 E C -1.299 175.367 176.600 0.109 0.000 0.879 231 E CA -1.006 55.469 56.400 0.126 0.000 0.762 231 E CB 2.954 32.696 29.700 0.069 0.000 1.199 231 E HN 0.203 nan 8.360 nan 0.000 0.422 232 V N 2.090 122.046 119.914 0.070 0.000 2.407 232 V HA 0.240 4.362 4.120 0.004 0.000 0.278 232 V C 0.110 176.218 176.094 0.023 0.000 1.037 232 V CA -0.371 61.952 62.300 0.039 0.000 0.900 232 V CB 1.190 33.022 31.823 0.015 0.000 0.983 232 V HN 0.766 nan 8.190 nan 0.000 0.459 233 T N 0.503 115.066 114.554 0.015 0.000 2.770 233 T HA 0.330 4.683 4.350 0.004 0.000 0.283 233 T C -0.042 174.654 174.700 -0.006 0.000 0.988 233 T CA -0.521 61.581 62.100 0.004 0.000 0.957 233 T CB 1.241 70.111 68.868 0.003 0.000 0.930 233 T HN 0.597 nan 8.240 nan 0.000 0.443 234 T N 5.496 120.045 114.554 -0.007 0.000 2.738 234 T HA 0.384 4.736 4.350 0.004 0.000 0.294 234 T C 0.367 175.059 174.700 -0.014 0.000 0.914 234 T CA -0.720 61.373 62.100 -0.012 0.000 1.052 234 T CB -0.814 68.047 68.868 -0.011 0.000 0.897 234 T HN 0.541 nan 8.240 nan 0.000 0.522 235 L N 4.359 125.571 121.223 -0.018 0.000 2.482 235 L HA 0.278 4.620 4.340 0.004 0.000 0.273 235 L C 2.025 178.886 176.870 -0.016 0.000 1.228 235 L CA -0.428 54.401 54.840 -0.019 0.000 0.827 235 L CB 0.122 42.166 42.059 -0.025 0.000 1.099 235 L HN 0.752 nan 8.230 nan 0.000 0.494 236 A N 0.745 123.556 122.820 -0.015 0.000 1.898 236 A HA -0.206 4.116 4.320 0.004 0.000 0.216 236 A C 1.915 179.492 177.584 -0.013 0.000 1.181 236 A CA 1.566 53.596 52.037 -0.012 0.000 0.620 236 A CB -0.574 18.419 19.000 -0.011 0.000 0.819 236 A HN 0.987 nan 8.150 nan 0.000 0.442 237 D N -1.141 119.251 120.400 -0.015 0.000 2.276 237 D HA -0.180 4.462 4.640 0.004 0.000 0.200 237 D C 1.433 177.724 176.300 -0.015 0.000 1.004 237 D CA 2.096 56.087 54.000 -0.015 0.000 0.898 237 D CB -0.167 40.622 40.800 -0.018 0.000 0.906 237 D HN 0.656 nan 8.370 nan 0.000 0.457 238 G N -0.756 108.035 108.800 -0.016 0.000 2.307 238 G HA2 -0.241 3.721 3.960 0.004 0.000 0.210 238 G HA3 -0.241 3.721 3.960 0.004 0.000 0.210 238 G C 0.644 175.533 174.900 -0.019 0.000 1.005 238 G CA 0.621 45.712 45.100 -0.016 0.000 0.634 238 G HN 0.613 nan 8.290 nan 0.000 0.496 239 T N -0.607 113.933 114.554 -0.022 0.000 2.862 239 T HA 0.695 5.048 4.350 0.004 0.000 0.276 239 T C -0.134 174.550 174.700 -0.028 0.000 0.974 239 T CA -0.145 61.939 62.100 -0.026 0.000 0.966 239 T CB 2.276 71.126 68.868 -0.028 0.000 1.072 239 T HN 0.359 nan 8.240 nan 0.000 0.538 240 E N -0.222 119.959 120.200 -0.032 0.000 2.202 240 E HA 0.641 4.993 4.350 0.004 0.000 0.272 240 E C -1.094 175.485 176.600 -0.036 0.000 0.951 240 E CA -1.040 55.342 56.400 -0.031 0.000 0.813 240 E CB 2.187 31.867 29.700 -0.033 0.000 1.151 240 E HN 0.385 nan 8.360 nan 0.000 0.398 241 V N 0.955 120.853 119.914 -0.027 0.000 2.914 241 V HA 0.735 4.858 4.120 0.004 0.000 0.314 241 V C -0.847 175.248 176.094 0.001 0.000 1.084 241 V CA -0.779 61.506 62.300 -0.025 0.000 0.963 241 V CB 1.942 33.748 31.823 -0.028 0.000 1.025 241 V HN 0.792 nan 8.190 nan 0.000 0.432 242 A N 1.984 124.815 122.820 0.018 0.000 2.356 242 A HA 0.894 5.217 4.320 0.004 0.000 0.310 242 A C -0.417 177.279 177.584 0.186 0.000 1.075 242 A CA -0.449 51.648 52.037 0.099 0.000 0.746 242 A CB 1.614 20.649 19.000 0.058 0.000 1.221 242 A HN 0.750 nan 8.150 nan 0.000 0.443 243 T N 0.996 115.678 114.554 0.215 0.000 2.909 243 T HA 0.694 5.047 4.350 0.004 0.000 0.299 243 T C -0.550 174.175 174.700 0.042 0.000 1.073 243 T CA -0.475 61.709 62.100 0.140 0.000 0.999 243 T CB 1.687 70.587 68.868 0.053 0.000 1.098 243 T HN 0.929 nan 8.240 nan 0.000 0.477 244 S N 1.184 116.804 115.700 -0.134 0.000 2.541 244 S HA 0.600 5.072 4.470 0.004 0.000 0.280 244 S C -2.075 172.408 174.600 -0.194 0.000 1.112 244 S CA -1.614 56.374 58.200 -0.354 0.000 0.925 244 S CB 1.451 64.052 63.200 -0.998 0.000 1.067 244 S HN 0.413 nan 8.310 nan 0.000 0.479 245 P HA 0.166 nan 4.420 nan 0.000 0.225 245 P C 0.957 178.217 177.300 -0.065 0.000 1.156 245 P CA 0.576 63.630 63.100 -0.078 0.000 0.787 245 P CB 0.055 31.724 31.700 -0.052 0.000 0.802 246 L N -2.229 118.934 121.223 -0.100 0.000 2.446 246 L HA 0.223 4.565 4.340 0.004 0.000 0.219 246 L C 1.285 178.120 176.870 -0.057 0.000 1.116 246 L CA -0.018 54.809 54.840 -0.021 0.000 0.844 246 L CB -0.357 41.736 42.059 0.057 0.000 0.970 246 L HN -0.083 nan 8.230 nan 0.000 0.457 247 A N 0.000 122.743 122.820 -0.129 0.000 2.254 247 A HA 0.000 4.322 4.320 0.004 0.000 0.244 247 A CA 0.000 51.986 52.037 -0.085 0.000 0.836 247 A CB 0.000 18.947 19.000 -0.088 0.000 0.831 247 A HN 0.000 nan 8.150 nan 0.000 0.486