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 3hxj_1_B DATA FIRST_RESID 12 DATA SEQUENCE KWEFLIXXXX XXXPILAKNG TIYLXXSNKN LYAINTDGSV KWFFXSGEII DATA SEQUENCE ECRPSIGKDG TIYFGSDKVY AINPDGTEKW RFXXXXXXXS DFTIFEDILY DATA SEQUENCE VTSXDGHLYA INTDGTEKWR FKTKKAIYAT PIVSEDGTIY VGSNDNYLYA DATA SEQUENCE INPDGTEKWR FKTNDAITSA ASIGKDGTIY FGSDKVYAIN PDGTEKWNFY DATA SEQUENCE AGYWTVTRPA ISEDGTIYVT SLDGHLYAIN PDGTEKWRFK TGKRIESSPV DATA SEQUENCE IGNTDTIYFG SYDGHLYAIN PDGTEKWNFE TGSWIIATPV IDENGTIYFG DATA SEQUENCE TRNGKFYALF N 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 12 K HA 0.000 nan 4.320 nan 0.000 0.191 12 K C 0.000 176.388 176.600 -0.354 0.000 0.988 12 K CA 0.000 56.034 56.287 -0.422 0.000 0.838 12 K CB 0.000 32.333 32.500 -0.278 0.000 1.064 13 W N 1.460 122.577 121.300 -0.304 0.000 4.551 13 W HA -0.256 4.404 4.660 0.001 0.000 0.343 13 W C 0.953 177.053 176.519 -0.699 0.000 1.269 13 W CA 0.647 57.553 57.345 -0.732 0.000 0.799 13 W CB -2.040 27.092 29.460 -0.547 0.000 2.352 13 W HN 0.684 nan 8.180 nan 0.000 1.462 14 E N 0.340 120.379 120.200 -0.267 0.000 2.130 14 E HA -0.238 4.112 4.350 0.001 0.000 0.196 14 E C 1.837 178.372 176.600 -0.108 0.000 0.998 14 E CA 1.989 58.315 56.400 -0.124 0.000 0.806 14 E CB -0.549 29.128 29.700 -0.039 0.000 0.738 14 E HN 0.611 nan 8.360 nan 0.000 0.459 15 F N -0.142 119.824 119.950 0.027 0.000 2.333 15 F HA -0.063 4.464 4.527 0.000 0.000 0.300 15 F C 1.888 177.689 175.800 0.001 0.000 1.083 15 F CA 0.750 58.755 58.000 0.008 0.000 1.395 15 F CB -0.349 38.648 39.000 -0.006 0.000 1.056 15 F HN -0.056 nan 8.300 nan 0.000 0.529 16 L N -0.375 120.591 121.223 -0.430 0.000 2.349 16 L HA 0.339 4.679 4.340 0.001 0.000 0.200 16 L C 0.769 177.553 176.870 -0.144 0.000 1.064 16 L CA 0.408 55.084 54.840 -0.273 0.000 0.821 16 L CB 0.320 42.041 42.059 -0.563 0.000 1.027 16 L HN 0.050 nan 8.230 nan 0.000 0.476 26 I N 2.139 122.783 120.570 0.123 0.000 2.412 26 I HA 0.349 4.520 4.170 0.001 0.000 0.296 26 I C -0.720 175.484 176.117 0.145 0.000 0.987 26 I CA -1.174 60.205 61.300 0.132 0.000 1.180 26 I CB 1.176 39.276 38.000 0.167 0.000 1.340 26 I HN 0.179 nan 8.210 nan 0.000 0.455 27 L N 8.338 129.618 121.223 0.095 0.000 2.315 27 L HA 0.527 4.867 4.340 0.001 0.000 0.278 27 L C 0.733 177.674 176.870 0.118 0.000 1.088 27 L CA -0.571 54.314 54.840 0.074 0.000 0.899 27 L CB -0.757 41.322 42.059 0.034 0.000 1.277 27 L HN 0.736 nan 8.230 nan 0.000 0.431 28 A N 4.120 127.040 122.820 0.166 0.000 2.536 28 A HA 0.088 4.409 4.320 0.001 0.000 0.234 28 A C 1.494 179.160 177.584 0.138 0.000 1.076 28 A CA 0.112 52.277 52.037 0.212 0.000 0.769 28 A CB 0.309 19.506 19.000 0.330 0.000 1.020 28 A HN 0.825 nan 8.150 nan 0.000 0.508 29 K N 0.700 121.184 120.400 0.140 0.000 2.211 29 K HA -0.179 4.142 4.320 0.001 0.000 0.203 29 K C 0.805 177.473 176.600 0.114 0.000 1.050 29 K CA 1.681 58.039 56.287 0.117 0.000 0.945 29 K CB -0.373 32.196 32.500 0.115 0.000 0.732 29 K HN 0.749 nan 8.250 nan 0.000 0.451 30 N N 0.563 119.332 118.700 0.116 0.000 2.512 30 N HA -0.015 4.726 4.740 0.001 0.000 0.183 30 N C 1.250 176.803 175.510 0.073 0.000 1.073 30 N CA 1.217 54.325 53.050 0.097 0.000 0.911 30 N CB 0.343 38.893 38.487 0.105 0.000 0.964 30 N HN 0.491 nan 8.380 nan 0.000 0.447 31 G N -1.986 106.854 108.800 0.066 0.000 2.284 31 G HA2 -0.230 3.730 3.960 0.001 0.000 0.201 31 G HA3 -0.230 3.730 3.960 0.001 0.000 0.201 31 G C 0.129 175.028 174.900 -0.002 0.000 0.998 31 G CA 0.137 45.264 45.100 0.045 0.000 0.651 31 G HN 0.638 nan 8.290 nan 0.000 0.489 32 T N 1.608 116.132 114.554 -0.051 0.000 2.904 32 T HA 0.577 4.927 4.350 0.001 0.000 0.290 32 T C 0.149 174.693 174.700 -0.259 0.000 1.018 32 T CA -0.252 61.735 62.100 -0.188 0.000 1.075 32 T CB 0.294 68.967 68.868 -0.325 0.000 0.986 32 T HN 0.287 nan 8.240 nan 0.000 0.523 33 I N 4.574 124.974 120.570 -0.283 0.000 2.382 33 I HA 0.312 4.482 4.170 0.001 0.000 0.286 33 I C -0.656 175.317 176.117 -0.239 0.000 1.002 33 I CA -0.912 60.278 61.300 -0.183 0.000 1.135 33 I CB 0.709 38.667 38.000 -0.070 0.000 1.288 33 I HN 0.680 nan 8.210 nan 0.000 0.448 34 Y N 5.193 125.523 120.300 0.051 0.000 2.352 34 Y HA 0.462 5.012 4.550 0.001 0.000 0.326 34 Y C 0.796 176.732 175.900 0.060 0.000 1.166 34 Y CA -0.500 57.637 58.100 0.063 0.000 1.182 34 Y CB 1.281 39.778 38.460 0.062 0.000 1.216 34 Y HN 0.372 nan 8.280 nan 0.000 0.474 39 N N 1.629 120.314 118.700 -0.024 0.000 1.899 39 N HA 0.040 4.781 4.740 0.001 0.000 0.223 39 N C 1.023 176.408 175.510 -0.208 0.000 1.411 39 N CA 0.377 53.376 53.050 -0.085 0.000 0.737 39 N CB -0.199 38.241 38.487 -0.077 0.000 1.100 39 N HN 0.517 nan 8.380 nan 0.000 0.527 40 K N 1.175 121.510 120.400 -0.107 0.000 2.152 40 K HA -0.042 4.278 4.320 0.001 0.000 0.206 40 K C 0.728 177.387 176.600 0.098 0.000 1.048 40 K CA 1.412 57.676 56.287 -0.039 0.000 0.933 40 K CB -0.475 32.031 32.500 0.010 0.000 0.721 40 K HN 0.173 nan 8.250 nan 0.000 0.447 41 N N 0.106 118.840 118.700 0.057 0.000 2.322 41 N HA 0.064 4.805 4.740 0.001 0.000 0.194 41 N C 0.602 176.105 175.510 -0.012 0.000 1.126 41 N CA -0.304 52.791 53.050 0.076 0.000 0.845 41 N CB 0.318 38.806 38.487 0.002 0.000 0.976 41 N HN 0.088 nan 8.380 nan 0.000 0.475 42 L N -0.636 120.573 121.223 -0.023 0.000 2.519 42 L HA 0.243 4.583 4.340 0.001 0.000 0.194 42 L C 0.430 177.264 176.870 -0.061 0.000 1.072 42 L CA 1.097 55.982 54.840 0.075 0.000 0.845 42 L CB -0.830 41.378 42.059 0.248 0.000 1.138 42 L HN 0.115 nan 8.230 nan 0.000 0.487 43 Y N -2.096 117.855 120.300 -0.582 0.000 2.958 43 Y HA 0.784 5.335 4.550 0.001 0.000 0.315 43 Y C -1.271 174.111 175.900 -0.863 0.000 1.541 43 Y CA -1.558 55.910 58.100 -1.053 0.000 1.087 43 Y CB 1.082 38.944 38.460 -0.998 0.000 1.593 43 Y HN -0.073 nan 8.280 nan 0.000 0.446 44 A N 1.040 123.518 122.820 -0.569 0.000 2.566 44 A HA 0.571 4.891 4.320 0.001 0.000 0.297 44 A C -2.145 175.348 177.584 -0.152 0.000 1.059 44 A CA -0.607 51.233 52.037 -0.329 0.000 0.691 44 A CB 1.526 20.420 19.000 -0.175 0.000 1.282 44 A HN 0.977 nan 8.150 nan 0.000 0.401 45 I N 2.520 123.040 120.570 -0.083 0.000 2.371 45 I HA 0.224 4.394 4.170 0.001 0.000 0.290 45 I C -0.724 175.346 176.117 -0.078 0.000 1.028 45 I CA -0.349 60.905 61.300 -0.077 0.000 1.345 45 I CB 0.540 38.530 38.000 -0.017 0.000 1.407 45 I HN 0.663 nan 8.210 nan 0.000 0.501 46 N N 5.107 123.748 118.700 -0.098 0.000 2.503 46 N HA 0.087 4.828 4.740 0.001 0.000 0.267 46 N C 1.380 176.863 175.510 -0.045 0.000 1.214 46 N CA 0.325 53.337 53.050 -0.065 0.000 0.959 46 N CB 1.200 39.645 38.487 -0.070 0.000 1.142 46 N HN 0.659 nan 8.380 nan 0.000 0.455 47 T N -0.904 113.632 114.554 -0.029 0.000 2.597 47 T HA -0.285 4.066 4.350 0.001 0.000 0.267 47 T C 1.086 175.773 174.700 -0.021 0.000 1.053 47 T CA 1.908 63.996 62.100 -0.020 0.000 1.165 47 T CB -0.578 68.282 68.868 -0.013 0.000 0.863 47 T HN 0.646 nan 8.240 nan 0.000 0.427 48 D N 1.646 122.032 120.400 -0.023 0.000 2.311 48 D HA 0.137 4.777 4.640 0.001 0.000 0.212 48 D C 1.739 178.021 176.300 -0.029 0.000 0.972 48 D CA 1.272 55.258 54.000 -0.023 0.000 0.887 48 D CB -0.971 39.816 40.800 -0.022 0.000 0.915 48 D HN 0.883 nan 8.370 nan 0.000 0.497 49 G N -1.042 107.733 108.800 -0.042 0.000 2.255 49 G HA2 -0.218 3.742 3.960 0.001 0.000 0.196 49 G HA3 -0.218 3.742 3.960 0.001 0.000 0.196 49 G C 0.398 175.240 174.900 -0.097 0.000 0.998 49 G CA 0.285 45.352 45.100 -0.054 0.000 0.656 49 G HN 0.593 nan 8.290 nan 0.000 0.490 50 S N -0.888 114.752 115.700 -0.099 0.000 2.617 50 S HA 0.571 5.041 4.470 0.001 0.000 0.255 50 S C 0.322 174.775 174.600 -0.245 0.000 1.318 50 S CA 0.610 58.725 58.200 -0.142 0.000 0.978 50 S CB 1.383 64.530 63.200 -0.088 0.000 0.961 50 S HN 1.526 nan 8.310 nan 0.000 0.582 51 V N 2.507 122.205 119.914 -0.359 0.000 2.531 51 V HA 0.575 4.695 4.120 0.001 0.000 0.301 51 V C -0.999 174.756 176.094 -0.565 0.000 1.034 51 V CA -0.759 61.189 62.300 -0.588 0.000 0.865 51 V CB 1.727 32.875 31.823 -1.125 0.000 0.995 51 V HN 0.828 nan 8.190 nan 0.000 0.424 52 K N 6.168 126.284 120.400 -0.474 0.000 2.263 52 K HA 0.340 4.660 4.320 0.001 0.000 0.272 52 K C -1.255 175.062 176.600 -0.471 0.000 1.033 52 K CA -0.300 55.807 56.287 -0.299 0.000 0.884 52 K CB 0.882 33.326 32.500 -0.094 0.000 1.107 52 K HN 0.744 nan 8.250 nan 0.000 0.460 53 W N 3.828 125.079 121.300 -0.082 0.000 2.381 53 W HA 0.316 4.976 4.660 0.001 0.000 0.329 53 W C 0.473 177.105 176.519 0.189 0.000 1.157 53 W CA -0.670 56.658 57.345 -0.028 0.000 1.240 53 W CB 0.589 30.078 29.460 0.049 0.000 1.199 53 W HN 0.470 nan 8.180 nan 0.000 0.579 54 F N 2.767 122.956 119.950 0.398 0.000 2.975 54 F HA 0.319 4.846 4.527 0.000 0.000 0.311 54 F C -0.440 175.236 175.800 -0.206 0.000 1.239 54 F CA -0.571 57.452 58.000 0.039 0.000 1.282 54 F CB -0.265 38.647 39.000 -0.147 0.000 1.071 54 F HN 0.120 nan 8.300 nan 0.000 0.516 58 G N 1.386 110.210 108.800 0.040 0.000 2.848 58 G HA2 0.259 4.220 3.960 0.001 0.000 0.208 58 G HA3 0.259 4.220 3.960 0.001 0.000 0.208 58 G C 0.830 175.730 174.900 0.000 0.000 1.152 58 G CA 0.592 45.703 45.100 0.019 0.000 0.789 58 G HN 0.697 nan 8.290 nan 0.000 0.531 59 E N -0.638 119.564 120.200 0.002 0.000 2.340 59 E HA 0.114 4.464 4.350 0.001 0.000 0.194 59 E C -0.239 176.275 176.600 -0.144 0.000 0.996 59 E CA -0.100 56.280 56.400 -0.033 0.000 0.869 59 E CB 0.608 30.328 29.700 0.034 0.000 0.835 59 E HN 0.347 nan 8.360 nan 0.000 0.493 60 I N 1.765 122.241 120.570 -0.157 0.000 2.321 60 I HA 0.252 4.423 4.170 0.001 0.000 0.291 60 I C -0.404 175.608 176.117 -0.175 0.000 0.998 60 I CA -0.102 61.019 61.300 -0.300 0.000 1.227 60 I CB 1.137 38.894 38.000 -0.405 0.000 1.368 60 I HN -0.094 nan 8.210 nan 0.000 0.466 61 I N 5.118 125.572 120.570 -0.193 0.000 2.512 61 I HA 0.307 4.478 4.170 0.001 0.000 0.287 61 I C -0.145 175.855 176.117 -0.196 0.000 1.069 61 I CA -0.701 60.517 61.300 -0.136 0.000 1.056 61 I CB 1.939 39.869 38.000 -0.116 0.000 1.229 61 I HN 0.560 nan 8.210 nan 0.000 0.429 62 E N 4.599 124.658 120.200 -0.236 0.000 2.354 62 E HA 0.343 4.693 4.350 0.001 0.000 0.269 62 E C -1.215 175.139 176.600 -0.409 0.000 1.036 62 E CA -0.362 55.720 56.400 -0.529 0.000 0.876 62 E CB 1.081 30.414 29.700 -0.611 0.000 1.009 62 E HN 0.617 nan 8.360 nan 0.000 0.416 63 C N 3.175 122.152 119.300 -0.538 0.000 2.454 63 C HA 0.540 5.001 4.460 0.001 0.000 0.336 63 C C -0.144 174.534 174.990 -0.521 0.000 1.189 63 C CA -0.805 57.877 59.018 -0.560 0.000 1.877 63 C CB 0.981 28.056 27.740 -1.109 0.000 2.348 63 C HN 0.709 nan 8.230 nan 0.000 0.508 64 R N 1.956 122.274 120.500 -0.304 0.000 2.272 64 R HA 0.464 4.804 4.340 0.001 0.000 0.323 64 R C -2.653 173.600 176.300 -0.077 0.000 1.002 64 R CA -1.751 54.240 56.100 -0.182 0.000 0.900 64 R CB 0.244 30.507 30.300 -0.062 0.000 1.151 64 R HN 0.480 nan 8.270 nan 0.000 0.507 65 P HA 0.131 nan 4.420 nan 0.000 0.270 65 P C -0.607 176.743 177.300 0.083 0.000 1.227 65 P CA 0.029 63.087 63.100 -0.069 0.000 0.788 65 P CB 0.895 32.220 31.700 -0.625 0.000 0.926 66 S N 0.126 115.916 115.700 0.149 0.000 2.766 66 S HA 0.663 5.133 4.470 0.001 0.000 0.307 66 S C -0.220 174.459 174.600 0.130 0.000 1.121 66 S CA -0.604 57.657 58.200 0.101 0.000 0.980 66 S CB 0.722 63.959 63.200 0.063 0.000 1.159 66 S HN 0.243 nan 8.310 nan 0.000 0.546 67 I N 1.581 122.202 120.570 0.085 0.000 2.503 67 I HA 0.538 4.708 4.170 0.001 0.000 0.282 67 I C 0.524 176.682 176.117 0.068 0.000 1.059 67 I CA -0.186 61.167 61.300 0.089 0.000 1.081 67 I CB 0.908 38.955 38.000 0.077 0.000 1.210 67 I HN 0.931 nan 8.210 nan 0.000 0.450 68 G N 5.516 114.371 108.800 0.091 0.000 2.512 68 G HA2 -0.264 3.697 3.960 0.001 0.000 0.240 68 G HA3 -0.264 3.697 3.960 0.001 0.000 0.240 68 G C 0.209 175.156 174.900 0.079 0.000 1.246 68 G CA 0.410 45.562 45.100 0.087 0.000 0.919 68 G HN 0.683 nan 8.290 nan 0.000 0.577 69 K N 0.235 120.664 120.400 0.048 0.000 2.491 69 K HA 0.110 4.431 4.320 0.001 0.000 0.211 69 K C 2.057 178.666 176.600 0.016 0.000 1.210 69 K CA 0.985 57.293 56.287 0.036 0.000 1.003 69 K CB 0.101 32.618 32.500 0.029 0.000 1.009 69 K HN 0.562 nan 8.250 nan 0.000 0.577 70 D N -0.111 120.298 120.400 0.014 0.000 2.092 70 D HA -0.145 4.496 4.640 0.001 0.000 0.193 70 D C 1.239 177.542 176.300 0.005 0.000 0.994 70 D CA 2.056 56.060 54.000 0.007 0.000 0.828 70 D CB 0.015 40.820 40.800 0.008 0.000 0.963 70 D HN 0.338 nan 8.370 nan 0.000 0.450 71 G N -1.011 107.793 108.800 0.008 0.000 3.658 71 G HA2 -0.122 3.839 3.960 0.001 0.000 0.220 71 G HA3 -0.122 3.839 3.960 0.001 0.000 0.220 71 G C 0.155 175.057 174.900 0.003 0.000 0.917 71 G CA 0.160 45.262 45.100 0.004 0.000 0.865 71 G HN 0.362 nan 8.290 nan 0.000 0.652 72 T N 2.025 116.580 114.554 0.001 0.000 2.905 72 T HA 0.300 4.651 4.350 0.001 0.000 0.299 72 T C 0.265 174.934 174.700 -0.050 0.000 1.024 72 T CA 0.641 62.729 62.100 -0.020 0.000 1.151 72 T CB 1.512 70.367 68.868 -0.021 0.000 0.987 72 T HN 0.423 nan 8.240 nan 0.000 0.535 73 I N 3.393 123.899 120.570 -0.107 0.000 2.499 73 I HA 0.416 4.586 4.170 0.001 0.000 0.296 73 I C -0.600 175.244 176.117 -0.455 0.000 0.992 73 I CA -1.106 60.101 61.300 -0.154 0.000 1.297 73 I CB 0.797 38.764 38.000 -0.054 0.000 1.410 73 I HN 0.604 nan 8.210 nan 0.000 0.507 74 Y N 7.940 127.978 120.300 -0.436 0.000 2.320 74 Y HA 0.545 5.095 4.550 0.001 0.000 0.334 74 Y C -0.900 174.720 175.900 -0.467 0.000 1.055 74 Y CA -0.894 56.889 58.100 -0.528 0.000 1.143 74 Y CB 0.841 39.147 38.460 -0.257 0.000 1.193 74 Y HN 0.449 nan 8.280 nan 0.000 0.477 75 F N 3.888 123.372 119.950 -0.777 0.000 2.577 75 F HA 0.621 5.148 4.527 0.001 0.000 0.359 75 F C 0.216 175.602 175.800 -0.689 0.000 1.535 75 F CA -0.843 56.810 58.000 -0.579 0.000 1.093 75 F CB -0.232 38.601 39.000 -0.278 0.000 1.613 75 F HN 0.604 nan 8.300 nan 0.000 0.558 76 G N 0.725 108.899 108.800 -1.042 0.000 2.702 76 G HA2 0.357 4.317 3.960 0.001 0.000 0.254 76 G HA3 0.357 4.317 3.960 0.001 0.000 0.254 76 G C 0.720 175.594 174.900 -0.043 0.000 1.380 76 G CA -0.096 44.752 45.100 -0.420 0.000 1.042 76 G HN 0.318 nan 8.290 nan 0.000 0.557 77 S N -0.871 114.903 115.700 0.122 0.000 2.447 77 S HA -0.018 4.452 4.470 0.001 0.000 0.233 77 S C 0.449 175.172 174.600 0.205 0.000 1.006 77 S CA 0.627 58.912 58.200 0.142 0.000 0.957 77 S CB -0.154 63.134 63.200 0.147 0.000 0.773 77 S HN 0.373 nan 8.310 nan 0.000 0.507 78 D N 2.438 123.039 120.400 0.335 0.000 2.424 78 D HA 0.404 5.044 4.640 0.001 0.000 0.244 78 D C -0.267 176.127 176.300 0.156 0.000 1.134 78 D CA 0.590 54.778 54.000 0.313 0.000 0.881 78 D CB 0.615 41.656 40.800 0.401 0.000 1.191 78 D HN 0.328 nan 8.370 nan 0.000 0.445 79 K N 0.854 121.341 120.400 0.146 0.000 2.443 79 K HA 0.531 4.851 4.320 0.001 0.000 0.252 79 K C -1.166 175.498 176.600 0.107 0.000 0.933 79 K CA -1.052 55.277 56.287 0.071 0.000 0.792 79 K CB 2.318 34.942 32.500 0.207 0.000 1.185 79 K HN 0.239 nan 8.250 nan 0.000 0.425 80 V N -0.045 119.749 119.914 -0.200 0.000 2.487 80 V HA 0.586 4.707 4.120 0.001 0.000 0.298 80 V C -1.425 174.491 176.094 -0.296 0.000 1.028 80 V CA -0.732 61.470 62.300 -0.164 0.000 0.860 80 V CB 0.674 32.231 31.823 -0.444 0.000 0.991 80 V HN 0.595 nan 8.190 nan 0.000 0.427 81 Y N 2.783 123.050 120.300 -0.054 0.000 2.409 81 Y HA 0.816 5.366 4.550 0.001 0.000 0.343 81 Y C 0.534 176.219 175.900 -0.359 0.000 0.973 81 Y CA -0.439 57.544 58.100 -0.194 0.000 1.064 81 Y CB 2.318 40.672 38.460 -0.176 0.000 1.207 81 Y HN 1.029 nan 8.280 nan 0.000 0.452 82 A N 4.777 127.376 122.820 -0.368 0.000 2.289 82 A HA 0.750 5.070 4.320 0.001 0.000 0.298 82 A C -0.713 176.555 177.584 -0.526 0.000 1.208 82 A CA -0.464 51.154 52.037 -0.698 0.000 0.845 82 A CB -0.121 18.547 19.000 -0.554 0.000 1.125 82 A HN 0.741 nan 8.150 nan 0.000 0.517 83 I N 2.985 123.253 120.570 -0.504 0.000 2.418 83 I HA 0.274 4.444 4.170 0.001 0.000 0.287 83 I C -0.204 175.811 176.117 -0.170 0.000 1.008 83 I CA -0.524 60.548 61.300 -0.380 0.000 1.104 83 I CB 1.816 39.580 38.000 -0.392 0.000 1.264 83 I HN 0.634 nan 8.210 nan 0.000 0.438 84 N N 8.641 127.261 118.700 -0.133 0.000 2.851 84 N HA 0.327 5.067 4.740 0.001 0.000 0.248 84 N C -2.675 172.878 175.510 0.071 0.000 1.221 84 N CA -1.566 51.483 53.050 -0.001 0.000 0.847 84 N CB 1.408 39.886 38.487 -0.016 0.000 1.150 84 N HN 0.290 nan 8.380 nan 0.000 0.507 85 P HA 0.093 nan 4.420 nan 0.000 0.272 85 P C -0.338 177.112 177.300 0.250 0.000 1.223 85 P CA -0.154 63.132 63.100 0.310 0.000 0.784 85 P CB 1.531 33.565 31.700 0.556 0.000 0.923 86 D N 0.583 121.124 120.400 0.234 0.000 2.329 86 D HA 0.065 4.705 4.640 0.001 0.000 0.246 86 D C 1.695 178.110 176.300 0.192 0.000 1.111 86 D CA -0.205 53.901 54.000 0.178 0.000 0.941 86 D CB 1.229 42.120 40.800 0.151 0.000 1.169 86 D HN 0.439 nan 8.370 nan 0.000 0.441 87 G N 1.101 109.998 108.800 0.162 0.000 2.505 87 G HA2 -0.281 3.679 3.960 0.001 0.000 0.220 87 G HA3 -0.281 3.679 3.960 0.001 0.000 0.220 87 G C 1.331 176.354 174.900 0.204 0.000 1.145 87 G CA 1.284 46.485 45.100 0.169 0.000 0.761 87 G HN 0.577 nan 8.290 nan 0.000 0.571 88 T N -0.215 114.459 114.554 0.200 0.000 3.194 88 T HA 0.155 4.506 4.350 0.001 0.000 0.251 88 T C 1.717 176.654 174.700 0.394 0.000 1.132 88 T CA 0.939 63.192 62.100 0.254 0.000 1.028 88 T CB -0.147 68.829 68.868 0.180 0.000 0.976 88 T HN 0.538 nan 8.240 nan 0.000 0.535 89 E N -0.150 120.211 120.200 0.268 0.000 2.485 89 E HA 0.047 4.397 4.350 0.001 0.000 0.213 89 E C 1.848 178.366 176.600 -0.137 0.000 0.923 89 E CA -0.018 56.388 56.400 0.010 0.000 1.054 89 E CB 0.311 30.030 29.700 0.033 0.000 1.077 89 E HN 0.424 nan 8.360 nan 0.000 0.509 90 K N 2.249 122.767 120.400 0.197 0.000 2.228 90 K HA -0.210 4.110 4.320 0.001 0.000 0.205 90 K C 1.841 178.576 176.600 0.224 0.000 1.045 90 K CA 1.687 58.149 56.287 0.293 0.000 0.931 90 K CB -1.148 31.524 32.500 0.286 0.000 0.727 90 K HN 0.381 nan 8.250 nan 0.000 0.458 91 W N 1.372 122.771 121.300 0.164 0.000 2.364 91 W HA -0.119 4.542 4.660 0.000 0.000 0.281 91 W C 1.038 177.611 176.519 0.089 0.000 1.219 91 W CA 0.933 58.343 57.345 0.108 0.000 1.220 91 W CB -0.825 28.664 29.460 0.049 0.000 1.127 91 W HN 0.043 nan 8.180 nan 0.000 0.556 92 R N 0.550 120.524 120.500 -0.877 0.000 2.200 92 R HA -0.030 4.310 4.340 0.001 0.000 0.234 92 R C 0.818 176.938 176.300 -0.300 0.000 1.127 92 R CA 1.684 57.236 56.100 -0.914 0.000 0.989 92 R CB -0.415 29.070 30.300 -1.358 0.000 0.869 92 R HN 0.470 nan 8.270 nan 0.000 0.459 102 D N 0.028 120.439 120.400 0.019 0.000 2.402 102 D HA 0.355 4.996 4.640 0.001 0.000 0.216 102 D C 0.186 176.608 176.300 0.203 0.000 1.128 102 D CA -0.094 53.981 54.000 0.125 0.000 0.833 102 D CB -0.407 40.501 40.800 0.180 0.000 0.971 102 D HN 0.586 nan 8.370 nan 0.000 0.503 103 F N -1.775 118.203 119.950 0.046 0.000 2.662 103 F HA 0.763 5.290 4.527 0.000 0.000 0.312 103 F C -1.167 174.645 175.800 0.019 0.000 1.113 103 F CA -1.068 56.949 58.000 0.029 0.000 0.951 103 F CB 1.831 40.822 39.000 -0.014 0.000 1.344 103 F HN -0.208 nan 8.300 nan 0.000 0.462 104 T N 2.162 116.881 114.554 0.274 0.000 2.956 104 T HA 0.671 5.021 4.350 0.001 0.000 0.312 104 T C -1.581 173.269 174.700 0.249 0.000 1.151 104 T CA -0.548 61.658 62.100 0.176 0.000 1.024 104 T CB 1.212 70.145 68.868 0.110 0.000 1.140 104 T HN 0.717 nan 8.240 nan 0.000 0.473 105 I N 4.422 125.087 120.570 0.159 0.000 2.354 105 I HA 0.564 4.735 4.170 0.001 0.000 0.292 105 I C -1.083 175.188 176.117 0.257 0.000 0.989 105 I CA -0.846 60.485 61.300 0.053 0.000 1.188 105 I CB 1.416 39.290 38.000 -0.210 0.000 1.342 105 I HN 0.570 nan 8.210 nan 0.000 0.457 106 F N 5.394 125.453 119.950 0.183 0.000 2.562 106 F HA 0.324 4.851 4.527 0.001 0.000 0.319 106 F C 0.318 176.243 175.800 0.209 0.000 1.154 106 F CA -0.513 57.614 58.000 0.212 0.000 0.931 106 F CB 1.065 40.220 39.000 0.258 0.000 1.198 106 F HN 0.591 nan 8.300 nan 0.000 0.444 107 E N 4.972 124.904 120.200 -0.447 0.000 2.210 107 E HA -0.288 4.062 4.350 0.001 0.000 0.201 107 E C -0.402 176.203 176.600 0.008 0.000 1.339 107 E CA 1.099 57.322 56.400 -0.296 0.000 0.699 107 E CB -0.850 28.578 29.700 -0.454 0.000 1.126 107 E HN 0.788 nan 8.360 nan 0.000 0.355 108 D N -1.612 118.862 120.400 0.123 0.000 3.059 108 D HA -0.218 4.423 4.640 0.001 0.000 0.220 108 D C -0.161 176.369 176.300 0.384 0.000 1.169 108 D CA 1.193 55.366 54.000 0.288 0.000 0.902 108 D CB -0.402 40.477 40.800 0.131 0.000 1.116 108 D HN 0.300 nan 8.370 nan 0.000 0.417 109 I N 1.261 121.955 120.570 0.208 0.000 2.465 109 I HA 0.294 4.464 4.170 0.001 0.000 0.291 109 I C 0.471 176.367 176.117 -0.368 0.000 1.014 109 I CA -0.652 60.629 61.300 -0.032 0.000 1.093 109 I CB 1.949 39.819 38.000 -0.217 0.000 1.267 109 I HN -0.057 nan 8.210 nan 0.000 0.431 110 L N 7.188 128.119 121.223 -0.485 0.000 2.265 110 L HA 0.332 4.672 4.340 0.001 0.000 0.288 110 L C -1.309 175.231 176.870 -0.550 0.000 1.058 110 L CA -0.480 53.987 54.840 -0.622 0.000 0.809 110 L CB 0.515 42.178 42.059 -0.661 0.000 1.179 110 L HN 0.429 nan 8.230 nan 0.000 0.429 111 Y N 4.395 124.646 120.300 -0.082 0.000 2.417 111 Y HA 0.395 4.945 4.550 0.000 0.000 0.336 111 Y C 0.030 175.967 175.900 0.061 0.000 0.961 111 Y CA -0.427 57.649 58.100 -0.039 0.000 1.215 111 Y CB 1.674 40.121 38.460 -0.022 0.000 1.120 111 Y HN 0.278 nan 8.280 nan 0.000 0.499 112 V N 4.421 124.442 119.914 0.178 0.000 2.540 112 V HA 0.629 4.749 4.120 0.001 0.000 0.302 112 V C -0.159 176.088 176.094 0.254 0.000 1.035 112 V CA -0.476 61.959 62.300 0.224 0.000 0.873 112 V CB 1.891 33.794 31.823 0.133 0.000 0.992 112 V HN 0.821 nan 8.190 nan 0.000 0.428 113 T N 3.416 118.101 114.554 0.220 0.000 2.902 113 T HA 0.736 5.086 4.350 0.001 0.000 0.280 113 T C 0.059 174.875 174.700 0.193 0.000 0.992 113 T CA -0.171 62.044 62.100 0.191 0.000 1.015 113 T CB 1.645 70.584 68.868 0.118 0.000 1.044 113 T HN 0.984 nan 8.240 nan 0.000 0.520 117 G N -0.128 108.696 108.800 0.040 0.000 2.176 117 G HA2 -0.264 3.696 3.960 0.001 0.000 0.253 117 G HA3 -0.264 3.696 3.960 0.001 0.000 0.253 117 G C -0.089 174.703 174.900 -0.181 0.000 0.979 117 G CA 0.435 45.488 45.100 -0.079 0.000 0.641 117 G HN 0.673 nan 8.290 nan 0.000 0.530 118 H N -0.624 118.398 119.070 -0.080 0.000 2.483 118 H HA 0.684 5.241 4.556 0.001 0.000 0.338 118 H C 0.135 175.380 175.328 -0.139 0.000 1.152 118 H CA -0.642 55.283 56.048 -0.205 0.000 1.264 118 H CB 1.735 31.153 29.762 -0.574 0.000 1.510 118 H HN 0.168 nan 8.280 nan 0.000 0.530 119 L N 3.779 125.025 121.223 0.039 0.000 2.287 119 L HA 0.342 4.683 4.340 0.001 0.000 0.287 119 L C -1.412 175.502 176.870 0.073 0.000 1.022 119 L CA -0.518 54.394 54.840 0.119 0.000 0.814 119 L CB -0.188 41.961 42.059 0.151 0.000 1.217 119 L HN 0.667 nan 8.230 nan 0.000 0.420 120 Y N 3.189 123.562 120.300 0.122 0.000 2.342 120 Y HA 0.584 5.135 4.550 0.000 0.000 0.334 120 Y C 0.570 176.313 175.900 -0.261 0.000 1.067 120 Y CA -0.517 57.569 58.100 -0.023 0.000 1.128 120 Y CB 1.925 40.358 38.460 -0.045 0.000 1.200 120 Y HN 0.695 nan 8.280 nan 0.000 0.464 121 A N 5.118 127.652 122.820 -0.477 0.000 2.258 121 A HA 0.696 5.017 4.320 0.001 0.000 0.316 121 A C -1.034 176.249 177.584 -0.501 0.000 1.279 121 A CA -0.549 50.961 52.037 -0.879 0.000 0.876 121 A CB -0.013 17.849 19.000 -1.895 0.000 1.170 121 A HN 0.553 nan 8.150 nan 0.000 0.520 122 I N 2.698 123.057 120.570 -0.352 0.000 2.441 122 I HA 0.285 4.455 4.170 0.001 0.000 0.295 122 I C -0.135 175.993 176.117 0.018 0.000 0.994 122 I CA -0.827 60.397 61.300 -0.127 0.000 1.144 122 I CB 1.445 39.427 38.000 -0.029 0.000 1.314 122 I HN 0.581 nan 8.210 nan 0.000 0.445 123 N N 2.863 121.585 118.700 0.036 0.000 2.381 123 N HA 0.108 4.849 4.740 0.001 0.000 0.254 123 N C 1.389 176.992 175.510 0.155 0.000 1.264 123 N CA 0.104 53.201 53.050 0.079 0.000 0.942 123 N CB 0.901 39.383 38.487 -0.008 0.000 1.190 123 N HN 0.664 nan 8.380 nan 0.000 0.495 124 T N -2.302 112.205 114.554 -0.079 0.000 2.803 124 T HA -0.204 4.146 4.350 0.001 0.000 0.269 124 T C 0.841 175.437 174.700 -0.173 0.000 1.052 124 T CA 1.448 63.239 62.100 -0.515 0.000 1.136 124 T CB -0.274 68.247 68.868 -0.579 0.000 0.864 124 T HN 0.613 nan 8.240 nan 0.000 0.467 125 D N 0.843 121.190 120.400 -0.089 0.000 2.349 125 D HA 0.259 4.899 4.640 0.001 0.000 0.224 125 D C 1.647 177.863 176.300 -0.141 0.000 1.029 125 D CA 0.552 54.507 54.000 -0.075 0.000 0.879 125 D CB -0.760 39.989 40.800 -0.084 0.000 0.906 125 D HN 0.632 nan 8.370 nan 0.000 0.528 126 G N -0.859 107.849 108.800 -0.154 0.000 2.175 126 G HA2 -0.263 3.697 3.960 0.001 0.000 0.244 126 G HA3 -0.263 3.697 3.960 0.001 0.000 0.244 126 G C 0.475 175.222 174.900 -0.255 0.000 0.982 126 G CA 0.298 45.136 45.100 -0.436 0.000 0.641 126 G HN 0.473 nan 8.290 nan 0.000 0.527 127 T N 0.761 115.229 114.554 -0.144 0.000 2.899 127 T HA 0.428 4.778 4.350 0.001 0.000 0.295 127 T C 0.332 174.982 174.700 -0.082 0.000 1.033 127 T CA 0.262 62.299 62.100 -0.105 0.000 1.084 127 T CB 1.612 70.438 68.868 -0.070 0.000 0.979 127 T HN 0.407 nan 8.240 nan 0.000 0.532 128 E N 1.769 121.932 120.200 -0.062 0.000 2.223 128 E HA 0.137 4.488 4.350 0.001 0.000 0.282 128 E C 0.904 177.492 176.600 -0.019 0.000 1.046 128 E CA -0.335 56.047 56.400 -0.030 0.000 0.857 128 E CB 0.582 30.302 29.700 0.033 0.000 1.055 128 E HN 0.581 nan 8.360 nan 0.000 0.409 129 K N 5.535 125.880 120.400 -0.093 0.000 2.067 129 K HA 0.011 4.331 4.320 0.001 0.000 0.203 129 K C -0.041 176.625 176.600 0.109 0.000 1.048 129 K CA 0.991 57.238 56.287 -0.066 0.000 0.954 129 K CB 0.235 32.586 32.500 -0.248 0.000 0.737 129 K HN 0.640 nan 8.250 nan 0.000 0.444 130 W N -0.328 121.018 121.300 0.077 0.000 2.926 130 W HA 0.307 4.967 4.660 0.000 0.000 0.361 130 W C -1.847 174.714 176.519 0.070 0.000 1.195 130 W CA -1.102 56.285 57.345 0.069 0.000 1.177 130 W CB 0.223 29.724 29.460 0.068 0.000 1.453 130 W HN -0.112 nan 8.180 nan 0.000 0.571 131 R N 0.760 121.605 120.500 0.576 0.000 2.651 131 R HA 0.783 5.123 4.340 0.001 0.000 0.278 131 R C -2.500 174.021 176.300 0.368 0.000 1.010 131 R CA -0.749 55.542 56.100 0.319 0.000 0.896 131 R CB 2.811 33.006 30.300 -0.174 0.000 1.211 131 R HN 0.388 nan 8.270 nan 0.000 0.456 132 F N 2.268 122.310 119.950 0.154 0.000 2.477 132 F HA 0.447 4.974 4.527 0.000 0.000 0.335 132 F C -0.621 175.051 175.800 -0.213 0.000 1.130 132 F CA -0.773 57.195 58.000 -0.054 0.000 0.948 132 F CB 1.803 40.750 39.000 -0.089 0.000 1.154 132 F HN 0.570 nan 8.300 nan 0.000 0.439 133 K N 4.668 124.718 120.400 -0.582 0.000 2.183 133 K HA 0.460 4.781 4.320 0.001 0.000 0.274 133 K C -0.280 175.927 176.600 -0.655 0.000 1.009 133 K CA -0.395 55.439 56.287 -0.755 0.000 0.888 133 K CB 1.053 33.076 32.500 -0.795 0.000 1.078 133 K HN 0.790 nan 8.250 nan 0.000 0.459 134 T N 0.314 114.572 114.554 -0.492 0.000 2.937 134 T HA 0.325 4.675 4.350 0.001 0.000 0.283 134 T C 0.808 175.376 174.700 -0.220 0.000 1.012 134 T CA -0.846 61.030 62.100 -0.373 0.000 0.997 134 T CB 1.199 69.903 68.868 -0.274 0.000 1.136 134 T HN 0.444 nan 8.240 nan 0.000 0.551 135 K N 0.188 120.545 120.400 -0.073 0.000 2.366 135 K HA 0.209 4.530 4.320 0.001 0.000 0.198 135 K C 0.439 177.034 176.600 -0.008 0.000 1.044 135 K CA 0.748 57.010 56.287 -0.042 0.000 0.973 135 K CB -0.043 32.462 32.500 0.009 0.000 0.767 135 K HN 0.437 nan 8.250 nan 0.000 0.475 136 K N -0.604 119.806 120.400 0.017 0.000 2.430 136 K HA 0.455 4.775 4.320 0.001 0.000 0.268 136 K C -0.828 175.783 176.600 0.018 0.000 1.043 136 K CA -0.851 55.460 56.287 0.040 0.000 0.899 136 K CB 1.156 33.712 32.500 0.093 0.000 1.472 136 K HN -0.063 nan 8.250 nan 0.000 0.451 137 A N 1.002 123.840 122.820 0.030 0.000 2.520 137 A HA 0.294 4.614 4.320 0.001 0.000 0.235 137 A C 0.054 177.575 177.584 -0.106 0.000 1.065 137 A CA 0.314 52.306 52.037 -0.075 0.000 0.764 137 A CB -0.393 18.560 19.000 -0.079 0.000 1.002 137 A HN 0.504 nan 8.150 nan 0.000 0.502 138 I N 1.006 121.436 120.570 -0.235 0.000 2.378 138 I HA 0.313 4.483 4.170 0.001 0.000 0.291 138 I C -0.685 175.250 176.117 -0.304 0.000 0.992 138 I CA 0.011 61.237 61.300 -0.123 0.000 1.154 138 I CB 1.439 39.422 38.000 -0.028 0.000 1.315 138 I HN 0.792 nan 8.210 nan 0.000 0.448 139 Y N 4.253 124.614 120.300 0.103 0.000 2.527 139 Y HA 0.452 5.003 4.550 0.001 0.000 0.247 139 Y C 0.918 176.878 175.900 0.099 0.000 1.138 139 Y CA -0.357 57.803 58.100 0.099 0.000 1.228 139 Y CB 0.770 39.285 38.460 0.091 0.000 1.252 139 Y HN 0.558 nan 8.280 nan 0.000 0.531 140 A N 0.550 123.491 122.820 0.202 0.000 2.304 140 A HA 0.524 4.845 4.320 0.001 0.000 0.301 140 A C 0.418 178.073 177.584 0.118 0.000 1.132 140 A CA -0.220 51.914 52.037 0.162 0.000 0.819 140 A CB 0.112 19.202 19.000 0.151 0.000 1.094 140 A HN 0.213 nan 8.150 nan 0.000 0.492 141 T N 1.313 115.927 114.554 0.099 0.000 2.869 141 T HA 0.547 4.898 4.350 0.001 0.000 0.295 141 T C -2.312 172.423 174.700 0.058 0.000 0.987 141 T CA -1.504 60.636 62.100 0.066 0.000 1.109 141 T CB 0.836 69.723 68.868 0.032 0.000 0.932 141 T HN 0.471 nan 8.240 nan 0.000 0.518 142 P HA 0.473 nan 4.420 nan 0.000 0.281 142 P C -0.521 176.784 177.300 0.008 0.000 1.249 142 P CA -0.701 62.415 63.100 0.027 0.000 0.810 142 P CB 0.860 32.583 31.700 0.038 0.000 1.008 143 I N -1.217 119.345 120.570 -0.014 0.000 2.730 143 I HA 0.651 4.821 4.170 0.001 0.000 0.298 143 I C -1.196 174.850 176.117 -0.119 0.000 1.089 143 I CA -1.411 59.881 61.300 -0.014 0.000 1.041 143 I CB 2.493 40.526 38.000 0.054 0.000 1.235 143 I HN -0.054 nan 8.210 nan 0.000 0.423 144 V N 3.580 123.385 119.914 -0.182 0.000 2.448 144 V HA 0.451 4.571 4.120 0.001 0.000 0.295 144 V C 0.513 176.411 176.094 -0.325 0.000 1.025 144 V CA -0.424 61.618 62.300 -0.430 0.000 0.859 144 V CB 1.513 32.907 31.823 -0.716 0.000 0.988 144 V HN 0.994 nan 8.190 nan 0.000 0.431 145 S N 3.183 118.705 115.700 -0.296 0.000 2.624 145 S HA 0.253 4.723 4.470 0.001 0.000 0.263 145 S C 0.907 175.403 174.600 -0.174 0.000 1.287 145 S CA -0.381 57.761 58.200 -0.098 0.000 0.990 145 S CB 0.997 64.228 63.200 0.052 0.000 0.950 145 S HN 0.661 nan 8.310 nan 0.000 0.561 146 E N 1.178 121.379 120.200 0.002 0.000 2.209 146 E HA -0.152 4.199 4.350 0.001 0.000 0.196 146 E C 1.181 177.846 176.600 0.107 0.000 0.993 146 E CA 1.425 57.885 56.400 0.101 0.000 0.819 146 E CB -0.446 29.326 29.700 0.119 0.000 0.745 146 E HN 0.908 nan 8.360 nan 0.000 0.477 147 D N -1.338 119.074 120.400 0.019 0.000 2.328 147 D HA 0.057 4.698 4.640 0.001 0.000 0.226 147 D C 1.228 177.512 176.300 -0.027 0.000 1.066 147 D CA 0.723 54.743 54.000 0.032 0.000 0.861 147 D CB 0.113 40.926 40.800 0.023 0.000 0.912 147 D HN 0.162 nan 8.370 nan 0.000 0.521 148 G N -0.485 108.193 108.800 -0.203 0.000 2.194 148 G HA2 -0.252 3.708 3.960 0.001 0.000 0.236 148 G HA3 -0.252 3.708 3.960 0.001 0.000 0.236 148 G C 0.404 175.037 174.900 -0.445 0.000 0.987 148 G CA 0.181 45.074 45.100 -0.344 0.000 0.635 148 G HN 0.438 nan 8.290 nan 0.000 0.520 149 T N 1.752 116.038 114.554 -0.447 0.000 2.834 149 T HA 0.504 4.854 4.350 0.001 0.000 0.298 149 T C 0.580 174.756 174.700 -0.872 0.000 0.966 149 T CA 0.350 62.078 62.100 -0.620 0.000 1.141 149 T CB 1.155 69.630 68.868 -0.655 0.000 0.905 149 T HN 0.329 nan 8.240 nan 0.000 0.535 150 I N 3.730 123.815 120.570 -0.810 0.000 2.365 150 I HA 0.309 4.480 4.170 0.001 0.000 0.291 150 I C -0.610 175.036 176.117 -0.786 0.000 1.004 150 I CA -0.541 60.316 61.300 -0.739 0.000 1.311 150 I CB 0.577 38.230 38.000 -0.579 0.000 1.401 150 I HN 0.520 nan 8.210 nan 0.000 0.491 151 Y N 5.447 125.564 120.300 -0.304 0.000 2.328 151 Y HA 0.736 5.287 4.550 0.000 0.000 0.336 151 Y C -0.163 175.623 175.900 -0.190 0.000 0.960 151 Y CA -0.964 56.971 58.100 -0.275 0.000 1.134 151 Y CB 1.893 40.218 38.460 -0.225 0.000 1.166 151 Y HN 0.305 nan 8.280 nan 0.000 0.464 152 V N 2.422 122.325 119.914 -0.018 0.000 2.969 152 V HA 0.866 4.987 4.120 0.001 0.000 0.304 152 V C -0.388 175.735 176.094 0.047 0.000 1.192 152 V CA -0.448 61.856 62.300 0.007 0.000 0.962 152 V CB 2.114 33.938 31.823 0.001 0.000 1.045 152 V HN 0.867 nan 8.190 nan 0.000 0.428 153 G N 2.500 111.327 108.800 0.046 0.000 2.462 153 G HA2 0.673 4.633 3.960 0.001 0.000 0.319 153 G HA3 0.673 4.633 3.960 0.001 0.000 0.319 153 G C -0.678 174.329 174.900 0.179 0.000 1.171 153 G CA 0.007 45.158 45.100 0.085 0.000 0.920 153 G HN 1.098 nan 8.290 nan 0.000 0.499 154 S N -1.297 114.545 115.700 0.237 0.000 2.627 154 S HA 0.313 4.783 4.470 0.001 0.000 0.283 154 S C 0.515 175.249 174.600 0.223 0.000 1.127 154 S CA -0.787 57.552 58.200 0.232 0.000 0.863 154 S CB 1.585 64.966 63.200 0.302 0.000 1.121 154 S HN 0.371 nan 8.310 nan 0.000 0.479 155 N N 1.806 120.627 118.700 0.203 0.000 2.609 155 N HA -0.008 4.732 4.740 0.001 0.000 0.190 155 N C 0.463 176.075 175.510 0.170 0.000 1.157 155 N CA 0.747 53.912 53.050 0.191 0.000 0.918 155 N CB -0.144 38.471 38.487 0.214 0.000 0.978 155 N HN 0.674 nan 8.380 nan 0.000 0.448 156 D N -0.880 119.648 120.400 0.212 0.000 2.325 156 D HA 0.029 4.669 4.640 0.001 0.000 0.225 156 D C -0.097 176.380 176.300 0.296 0.000 1.096 156 D CA -0.089 54.056 54.000 0.243 0.000 0.844 156 D CB -0.202 40.753 40.800 0.260 0.000 0.925 156 D HN -0.110 nan 8.370 nan 0.000 0.513 157 N N -1.486 117.336 118.700 0.203 0.000 2.936 157 N HA -0.224 4.517 4.740 0.001 0.000 0.236 157 N C -1.082 174.415 175.510 -0.021 0.000 0.930 157 N CA 0.774 53.875 53.050 0.085 0.000 0.966 157 N CB -1.928 36.546 38.487 -0.022 0.000 1.090 157 N HN 0.397 nan 8.380 nan 0.000 0.592 158 Y N 0.383 120.680 120.300 -0.006 0.000 2.387 158 Y HA 0.594 5.145 4.550 0.000 0.000 0.330 158 Y C 0.568 176.342 175.900 -0.209 0.000 1.133 158 Y CA -0.915 57.073 58.100 -0.185 0.000 1.152 158 Y CB 1.119 39.289 38.460 -0.484 0.000 1.215 158 Y HN 0.057 nan 8.280 nan 0.000 0.466 159 L N 3.643 124.801 121.223 -0.109 0.000 2.282 159 L HA 0.487 4.827 4.340 0.001 0.000 0.288 159 L C -1.770 175.000 176.870 -0.168 0.000 1.033 159 L CA -0.578 54.127 54.840 -0.224 0.000 0.807 159 L CB 0.139 41.875 42.059 -0.539 0.000 1.209 159 L HN 0.471 nan 8.230 nan 0.000 0.423 160 Y N 3.756 124.006 120.300 -0.083 0.000 2.360 160 Y HA 0.709 5.259 4.550 0.000 0.000 0.337 160 Y C 0.274 175.892 175.900 -0.469 0.000 1.039 160 Y CA -0.613 57.359 58.100 -0.213 0.000 1.109 160 Y CB 1.971 40.277 38.460 -0.256 0.000 1.201 160 Y HN 0.716 nan 8.280 nan 0.000 0.458 161 A N 5.228 127.662 122.820 -0.643 0.000 2.267 161 A HA 0.717 5.038 4.320 0.001 0.000 0.315 161 A C -0.875 176.236 177.584 -0.789 0.000 1.297 161 A CA -0.508 50.934 52.037 -0.992 0.000 0.865 161 A CB -0.244 17.554 19.000 -2.004 0.000 1.165 161 A HN 0.760 nan 8.150 nan 0.000 0.513 162 I N 2.977 123.101 120.570 -0.743 0.000 2.404 162 I HA 0.236 4.407 4.170 0.001 0.000 0.293 162 I C -0.138 175.680 176.117 -0.499 0.000 0.992 162 I CA -0.800 60.100 61.300 -0.666 0.000 1.149 162 I CB 1.629 39.175 38.000 -0.756 0.000 1.315 162 I HN 0.573 nan 8.210 nan 0.000 0.446 163 N N 6.842 125.310 118.700 -0.387 0.000 2.467 163 N HA 0.154 4.895 4.740 0.001 0.000 0.262 163 N C -1.791 173.625 175.510 -0.156 0.000 1.234 163 N CA -1.346 51.548 53.050 -0.260 0.000 0.952 163 N CB 0.636 39.008 38.487 -0.192 0.000 1.158 163 N HN 0.279 nan 8.380 nan 0.000 0.463 164 P HA -0.133 nan 4.420 nan 0.000 0.218 164 P C 0.350 177.843 177.300 0.322 0.000 1.146 164 P CA 1.251 64.485 63.100 0.223 0.000 0.813 164 P CB 0.106 31.919 31.700 0.189 0.000 0.778 165 D N -2.120 118.293 120.400 0.021 0.000 2.336 165 D HA 0.090 4.730 4.640 0.001 0.000 0.229 165 D C 1.379 177.243 176.300 -0.726 0.000 1.061 165 D CA 0.504 54.443 54.000 -0.103 0.000 0.875 165 D CB -1.024 39.731 40.800 -0.075 0.000 0.904 165 D HN 0.200 nan 8.370 nan 0.000 0.525 166 G N -0.825 107.231 108.800 -1.240 0.000 2.176 166 G HA2 -0.265 3.696 3.960 0.001 0.000 0.253 166 G HA3 -0.265 3.696 3.960 0.001 0.000 0.253 166 G C 0.419 174.880 174.900 -0.732 0.000 0.979 166 G CA 0.385 44.261 45.100 -2.039 0.000 0.641 166 G HN 0.485 nan 8.290 nan 0.000 0.530 167 T N 0.553 114.842 114.554 -0.442 0.000 2.910 167 T HA 0.451 4.801 4.350 0.001 0.000 0.293 167 T C 0.303 174.939 174.700 -0.107 0.000 1.015 167 T CA 0.039 62.030 62.100 -0.181 0.000 1.094 167 T CB 1.630 70.409 68.868 -0.148 0.000 0.968 167 T HN 0.395 nan 8.240 nan 0.000 0.521 168 E N 2.089 122.342 120.200 0.088 0.000 2.257 168 E HA 0.128 4.479 4.350 0.001 0.000 0.278 168 E C 0.918 177.492 176.600 -0.043 0.000 1.049 168 E CA -0.245 56.206 56.400 0.086 0.000 0.876 168 E CB 0.568 30.467 29.700 0.332 0.000 1.035 168 E HN 0.565 nan 8.360 nan 0.000 0.419 169 K N 5.506 125.789 120.400 -0.195 0.000 2.021 169 K HA 0.011 4.332 4.320 0.001 0.000 0.205 169 K C -0.041 176.575 176.600 0.026 0.000 1.047 169 K CA 1.082 57.272 56.287 -0.162 0.000 0.943 169 K CB 0.215 32.489 32.500 -0.376 0.000 0.725 169 K HN 0.643 nan 8.250 nan 0.000 0.439 170 W N -0.433 120.880 121.300 0.021 0.000 2.929 170 W HA 0.306 4.966 4.660 0.000 0.000 0.363 170 W C -1.836 174.711 176.519 0.047 0.000 1.168 170 W CA -1.074 56.297 57.345 0.044 0.000 1.163 170 W CB 0.231 29.716 29.460 0.041 0.000 1.455 170 W HN -0.075 nan 8.180 nan 0.000 0.568 171 R N 0.580 121.428 120.500 0.580 0.000 2.740 171 R HA 0.838 5.179 4.340 0.001 0.000 0.273 171 R C -2.420 174.172 176.300 0.486 0.000 0.998 171 R CA -0.803 55.509 56.100 0.353 0.000 0.900 171 R CB 2.928 33.165 30.300 -0.105 0.000 1.223 171 R HN 0.385 nan 8.270 nan 0.000 0.466 172 F N 1.663 121.732 119.950 0.199 0.000 2.507 172 F HA 0.427 4.954 4.527 0.001 0.000 0.328 172 F C -0.577 175.101 175.800 -0.203 0.000 1.136 172 F CA -0.853 57.150 58.000 0.004 0.000 0.930 172 F CB 1.957 40.937 39.000 -0.034 0.000 1.166 172 F HN 0.599 nan 8.300 nan 0.000 0.436 173 K N 4.633 124.456 120.400 -0.963 0.000 2.249 173 K HA 0.489 4.809 4.320 0.001 0.000 0.280 173 K C -0.308 175.739 176.600 -0.922 0.000 1.033 173 K CA -0.092 55.468 56.287 -1.211 0.000 0.946 173 K CB 0.863 32.706 32.500 -1.095 0.000 1.005 173 K HN 0.831 nan 8.250 nan 0.000 0.469 174 T N -0.071 114.142 114.554 -0.569 0.000 2.807 174 T HA 0.332 4.682 4.350 0.001 0.000 0.277 174 T C 0.419 175.035 174.700 -0.140 0.000 1.006 174 T CA -0.903 61.039 62.100 -0.263 0.000 1.006 174 T CB 0.997 69.853 68.868 -0.020 0.000 1.274 174 T HN 0.558 nan 8.240 nan 0.000 0.569 175 N N 0.329 119.047 118.700 0.031 0.000 2.236 175 N HA 0.247 4.987 4.740 0.001 0.000 0.196 175 N C -0.733 174.795 175.510 0.030 0.000 1.114 175 N CA 0.113 53.170 53.050 0.012 0.000 0.859 175 N CB 0.354 38.860 38.487 0.031 0.000 0.982 175 N HN 0.642 nan 8.380 nan 0.000 0.493 176 D N -0.561 119.881 120.400 0.071 0.000 2.596 176 D HA 0.460 5.101 4.640 0.001 0.000 0.262 176 D C -1.075 175.278 176.300 0.087 0.000 1.210 176 D CA -0.627 53.402 54.000 0.049 0.000 0.873 176 D CB 1.797 42.621 40.800 0.040 0.000 1.408 176 D HN 0.017 nan 8.370 nan 0.000 0.441 177 A N 1.184 124.039 122.820 0.058 0.000 2.511 177 A HA 0.375 4.695 4.320 0.001 0.000 0.242 177 A C 0.247 177.931 177.584 0.167 0.000 1.069 177 A CA 0.223 52.325 52.037 0.109 0.000 0.763 177 A CB -0.208 18.839 19.000 0.079 0.000 1.001 177 A HN 0.464 nan 8.150 nan 0.000 0.498 178 I N 2.748 123.445 120.570 0.212 0.000 2.297 178 I HA 0.225 4.396 4.170 0.001 0.000 0.291 178 I C 1.074 177.328 176.117 0.228 0.000 1.033 178 I CA 0.098 61.554 61.300 0.261 0.000 1.253 178 I CB 1.441 39.595 38.000 0.257 0.000 1.396 178 I HN 0.823 nan 8.210 nan 0.000 0.476 179 T N -0.184 114.503 114.554 0.222 0.000 3.091 179 T HA 0.226 4.576 4.350 0.001 0.000 0.277 179 T C 0.345 175.163 174.700 0.196 0.000 0.996 179 T CA -0.359 61.867 62.100 0.211 0.000 0.897 179 T CB 0.005 68.970 68.868 0.163 0.000 1.109 179 T HN 0.524 nan 8.240 nan 0.000 0.534 180 S N 0.518 116.341 115.700 0.204 0.000 2.599 180 S HA 0.875 5.345 4.470 0.001 0.000 0.287 180 S C -0.049 174.657 174.600 0.178 0.000 1.105 180 S CA -0.874 57.434 58.200 0.180 0.000 0.899 180 S CB 1.538 64.847 63.200 0.182 0.000 1.100 180 S HN 0.556 nan 8.310 nan 0.000 0.482 181 A N 0.866 123.771 122.820 0.143 0.000 2.366 181 A HA 0.750 5.070 4.320 0.001 0.000 0.249 181 A C 0.614 178.290 177.584 0.153 0.000 1.084 181 A CA -0.101 52.010 52.037 0.123 0.000 0.794 181 A CB -0.429 18.625 19.000 0.090 0.000 1.034 181 A HN 1.589 nan 8.150 nan 0.000 0.491 182 A N 0.465 123.362 122.820 0.129 0.000 2.256 182 A HA 0.721 5.042 4.320 0.001 0.000 0.318 182 A C 0.314 177.972 177.584 0.123 0.000 1.103 182 A CA -0.299 51.828 52.037 0.151 0.000 0.860 182 A CB 0.624 19.658 19.000 0.057 0.000 1.182 182 A HN 0.949 nan 8.150 nan 0.000 0.501 183 S N -0.618 115.171 115.700 0.148 0.000 2.568 183 S HA 0.673 5.143 4.470 0.001 0.000 0.293 183 S C -0.828 173.866 174.600 0.157 0.000 1.089 183 S CA -0.285 58.004 58.200 0.148 0.000 0.945 183 S CB 1.145 64.440 63.200 0.158 0.000 1.077 183 S HN 0.510 nan 8.310 nan 0.000 0.485 184 I N 1.831 122.479 120.570 0.130 0.000 2.433 184 I HA 0.500 4.670 4.170 0.001 0.000 0.292 184 I C 0.797 177.012 176.117 0.164 0.000 1.001 184 I CA -0.700 60.655 61.300 0.092 0.000 1.119 184 I CB 1.753 39.780 38.000 0.045 0.000 1.289 184 I HN 0.720 nan 8.210 nan 0.000 0.438 185 G N 3.895 112.830 108.800 0.224 0.000 2.557 185 G HA2 0.261 4.222 3.960 0.001 0.000 0.292 185 G HA3 0.261 4.222 3.960 0.001 0.000 0.292 185 G C 0.523 175.498 174.900 0.124 0.000 1.237 185 G CA -0.451 44.788 45.100 0.231 0.000 0.978 185 G HN 0.678 nan 8.290 nan 0.000 0.498 186 K N -0.270 120.194 120.400 0.106 0.000 2.103 186 K HA -0.115 4.205 4.320 0.001 0.000 0.207 186 K C 1.656 178.295 176.600 0.064 0.000 1.048 186 K CA 1.642 57.977 56.287 0.079 0.000 0.930 186 K CB 0.054 32.596 32.500 0.071 0.000 0.716 186 K HN 0.627 nan 8.250 nan 0.000 0.444 187 D N -0.803 119.633 120.400 0.060 0.000 2.324 187 D HA 0.017 4.657 4.640 0.001 0.000 0.235 187 D C 1.027 177.334 176.300 0.013 0.000 1.095 187 D CA 0.745 54.767 54.000 0.037 0.000 0.871 187 D CB 0.176 40.997 40.800 0.034 0.000 0.906 187 D HN 0.318 nan 8.370 nan 0.000 0.522 188 G N -0.216 108.593 108.800 0.015 0.000 2.199 188 G HA2 -0.288 3.673 3.960 0.001 0.000 0.254 188 G HA3 -0.288 3.673 3.960 0.001 0.000 0.254 188 G C 0.481 175.316 174.900 -0.108 0.000 0.982 188 G CA 0.320 45.414 45.100 -0.010 0.000 0.632 188 G HN 0.465 nan 8.290 nan 0.000 0.529 189 T N 1.440 115.893 114.554 -0.168 0.000 2.908 189 T HA 0.413 4.764 4.350 0.001 0.000 0.301 189 T C 0.707 175.037 174.700 -0.617 0.000 1.019 189 T CA 0.504 62.344 62.100 -0.432 0.000 1.152 189 T CB 1.058 69.602 68.868 -0.539 0.000 0.966 189 T HN 0.360 nan 8.240 nan 0.000 0.540 190 I N 3.726 123.903 120.570 -0.655 0.000 2.315 190 I HA 0.319 4.489 4.170 0.001 0.000 0.291 190 I C -0.570 175.202 176.117 -0.576 0.000 1.006 190 I CA -0.602 60.369 61.300 -0.549 0.000 1.265 190 I CB 0.526 38.182 38.000 -0.573 0.000 1.387 190 I HN 0.564 nan 8.210 nan 0.000 0.475 191 Y N 7.174 127.431 120.300 -0.072 0.000 2.352 191 Y HA 0.698 5.249 4.550 0.000 0.000 0.339 191 Y C -0.180 175.815 175.900 0.158 0.000 0.992 191 Y CA -0.895 57.188 58.100 -0.029 0.000 1.100 191 Y CB 1.361 39.779 38.460 -0.071 0.000 1.192 191 Y HN 0.497 nan 8.280 nan 0.000 0.458 192 F N -0.565 119.453 119.950 0.113 0.000 2.779 192 F HA 0.967 5.495 4.527 0.000 0.000 0.316 192 F C -0.872 175.048 175.800 0.201 0.000 1.164 192 F CA -1.579 56.500 58.000 0.132 0.000 0.924 192 F CB 1.229 40.287 39.000 0.096 0.000 1.348 192 F HN 0.614 nan 8.300 nan 0.000 0.467 193 G N -0.297 108.561 108.800 0.096 0.000 2.612 193 G HA2 0.677 4.637 3.960 0.001 0.000 0.298 193 G HA3 0.677 4.637 3.960 0.001 0.000 0.298 193 G C -1.331 173.722 174.900 0.255 0.000 1.336 193 G CA -0.236 44.874 45.100 0.016 0.000 0.953 193 G HN 1.448 nan 8.290 nan 0.000 0.482 194 S N -0.568 115.291 115.700 0.264 0.000 4.135 194 S HA 0.255 4.725 4.470 0.001 0.000 0.190 194 S C 1.162 175.949 174.600 0.313 0.000 1.236 194 S CA 0.781 59.177 58.200 0.327 0.000 1.194 194 S CB 0.079 63.516 63.200 0.396 0.000 1.975 194 S HN 0.561 nan 8.310 nan 0.000 0.727 195 D N 2.385 122.971 120.400 0.309 0.000 2.218 195 D HA -0.034 4.606 4.640 0.001 0.000 0.204 195 D C 0.670 177.133 176.300 0.271 0.000 0.976 195 D CA 1.313 55.484 54.000 0.285 0.000 0.853 195 D CB -0.236 40.681 40.800 0.195 0.000 0.939 195 D HN 0.781 nan 8.370 nan 0.000 0.481 196 K N -1.343 119.128 120.400 0.118 0.000 2.428 196 K HA 0.503 4.823 4.320 0.001 0.000 0.279 196 K C -1.279 175.170 176.600 -0.252 0.000 1.041 196 K CA -1.031 55.232 56.287 -0.040 0.000 0.887 196 K CB 1.565 33.964 32.500 -0.169 0.000 1.535 196 K HN -0.199 nan 8.250 nan 0.000 0.417 197 V N 1.492 121.274 119.914 -0.220 0.000 2.546 197 V HA 0.309 4.429 4.120 0.001 0.000 0.284 197 V C -1.166 174.713 176.094 -0.357 0.000 1.050 197 V CA -0.165 62.030 62.300 -0.175 0.000 0.981 197 V CB 0.001 31.857 31.823 0.054 0.000 0.990 197 V HN 0.540 nan 8.190 nan 0.000 0.474 198 Y N 1.988 122.057 120.300 -0.386 0.000 2.446 198 Y HA 0.726 5.277 4.550 0.000 0.000 0.345 198 Y C 0.253 175.811 175.900 -0.570 0.000 0.984 198 Y CA -0.758 57.056 58.100 -0.478 0.000 1.058 198 Y CB 2.102 40.131 38.460 -0.719 0.000 1.220 198 Y HN 0.661 nan 8.280 nan 0.000 0.455 199 A N 4.440 126.859 122.820 -0.669 0.000 2.291 199 A HA 0.800 5.120 4.320 0.001 0.000 0.311 199 A C -1.059 176.014 177.584 -0.851 0.000 1.224 199 A CA -0.536 50.858 52.037 -1.072 0.000 0.821 199 A CB 0.177 17.872 19.000 -2.175 0.000 1.172 199 A HN 0.730 nan 8.150 nan 0.000 0.494 200 I N 2.268 122.400 120.570 -0.730 0.000 2.474 200 I HA 0.225 4.395 4.170 0.001 0.000 0.294 200 I C -0.131 175.668 176.117 -0.531 0.000 1.005 200 I CA -0.685 60.230 61.300 -0.643 0.000 1.113 200 I CB 2.177 39.816 38.000 -0.603 0.000 1.289 200 I HN 0.728 nan 8.210 nan 0.000 0.436 201 N N 6.663 125.088 118.700 -0.459 0.000 2.508 201 N HA 0.122 4.863 4.740 0.001 0.000 0.264 201 N C -1.901 173.465 175.510 -0.240 0.000 1.216 201 N CA -1.036 51.824 53.050 -0.316 0.000 0.943 201 N CB 0.593 38.927 38.487 -0.255 0.000 1.113 201 N HN 0.361 nan 8.380 nan 0.000 0.447 202 P HA -0.209 nan 4.420 nan 0.000 0.219 202 P C 0.329 177.768 177.300 0.231 0.000 1.144 202 P CA 1.186 64.358 63.100 0.121 0.000 0.806 202 P CB 0.058 31.811 31.700 0.088 0.000 0.771 203 D N -2.288 118.083 120.400 -0.048 0.000 2.339 203 D HA 0.074 4.715 4.640 0.001 0.000 0.217 203 D C 1.401 177.238 176.300 -0.772 0.000 1.050 203 D CA 0.580 54.496 54.000 -0.140 0.000 0.856 203 D CB -0.763 39.972 40.800 -0.108 0.000 0.922 203 D HN 0.212 nan 8.370 nan 0.000 0.518 204 G N 0.396 108.396 108.800 -1.334 0.000 2.175 204 G HA2 -0.261 3.700 3.960 0.001 0.000 0.244 204 G HA3 -0.261 3.700 3.960 0.001 0.000 0.244 204 G C 0.462 174.819 174.900 -0.904 0.000 0.982 204 G CA 0.456 44.263 45.100 -2.155 0.000 0.641 204 G HN 0.756 nan 8.290 nan 0.000 0.527 205 T N -1.331 112.891 114.554 -0.553 0.000 2.909 205 T HA 0.586 4.937 4.350 0.001 0.000 0.289 205 T C 0.112 174.619 174.700 -0.321 0.000 1.005 205 T CA 0.095 62.025 62.100 -0.285 0.000 1.084 205 T CB 2.385 71.140 68.868 -0.189 0.000 0.975 205 T HN 0.440 nan 8.240 nan 0.000 0.509 206 E N 1.508 121.608 120.200 -0.167 0.000 2.324 206 E HA 0.111 4.462 4.350 0.001 0.000 0.271 206 E C 0.839 177.328 176.600 -0.186 0.000 1.028 206 E CA -0.418 55.835 56.400 -0.246 0.000 0.890 206 E CB 0.699 30.432 29.700 0.054 0.000 1.004 206 E HN 0.806 nan 8.360 nan 0.000 0.431 207 K N 5.475 125.681 120.400 -0.323 0.000 2.098 207 K HA 0.013 4.333 4.320 0.001 0.000 0.203 207 K C -0.170 176.408 176.600 -0.036 0.000 1.051 207 K CA 0.947 57.086 56.287 -0.247 0.000 0.957 207 K CB 0.252 32.477 32.500 -0.457 0.000 0.738 207 K HN 0.642 nan 8.250 nan 0.000 0.447 208 W N -0.425 120.856 121.300 -0.032 0.000 3.002 208 W HA 0.191 4.852 4.660 0.000 0.000 0.346 208 W C -2.210 174.316 176.519 0.013 0.000 1.158 208 W CA -1.109 56.239 57.345 0.005 0.000 1.150 208 W CB -0.282 29.183 29.460 0.008 0.000 1.446 208 W HN 0.028 nan 8.180 nan 0.000 0.564 209 N N 0.430 119.444 118.700 0.523 0.000 2.357 209 N HA 0.810 5.550 4.740 0.001 0.000 0.284 209 N C -2.197 173.506 175.510 0.322 0.000 1.236 209 N CA -0.642 52.574 53.050 0.277 0.000 0.774 209 N CB 2.955 41.388 38.487 -0.090 0.000 1.534 209 N HN 0.470 nan 8.380 nan 0.000 0.478 210 F N 1.021 120.979 119.950 0.013 0.000 2.573 210 F HA 0.420 4.947 4.527 0.001 0.000 0.316 210 F C -1.890 173.836 175.800 -0.123 0.000 1.148 210 F CA -0.993 56.964 58.000 -0.071 0.000 0.940 210 F CB 1.288 40.225 39.000 -0.106 0.000 1.214 210 F HN 0.614 nan 8.300 nan 0.000 0.448 211 Y N 6.017 125.881 120.300 -0.727 0.000 2.477 211 Y HA 0.566 5.117 4.550 0.000 0.000 0.349 211 Y C 0.261 175.739 175.900 -0.704 0.000 0.977 211 Y CA -0.928 56.845 58.100 -0.545 0.000 1.214 211 Y CB 1.142 39.343 38.460 -0.432 0.000 1.124 211 Y HN 0.708 nan 8.280 nan 0.000 0.521 212 A N 4.863 127.210 122.820 -0.789 0.000 2.728 212 A HA 0.388 4.709 4.320 0.001 0.000 0.258 212 A C 1.692 178.663 177.584 -1.022 0.000 1.454 212 A CA 0.418 51.825 52.037 -1.050 0.000 1.146 212 A CB -1.623 16.944 19.000 -0.722 0.000 0.985 212 A HN 1.664 nan 8.150 nan 0.000 0.603 213 G N -1.911 106.116 108.800 -1.287 0.000 2.175 213 G HA2 -0.307 3.653 3.960 0.001 0.000 0.265 213 G HA3 -0.307 3.653 3.960 0.001 0.000 0.265 213 G C -0.033 174.482 174.900 -0.643 0.000 0.979 213 G CA 1.037 45.636 45.100 -0.834 0.000 0.663 213 G HN 1.080 nan 8.290 nan 0.000 0.533 214 Y N -2.144 117.547 120.300 -1.014 0.000 2.765 214 Y HA 0.438 4.988 4.550 0.000 0.000 0.350 214 Y C -0.320 175.409 175.900 -0.285 0.000 1.196 214 Y CA -1.232 56.541 58.100 -0.546 0.000 1.119 214 Y CB 0.160 38.301 38.460 -0.530 0.000 1.368 214 Y HN 0.482 nan 8.280 nan 0.000 0.463 215 W N 1.233 122.706 121.300 0.289 0.000 2.137 215 W HA 0.592 5.252 4.660 0.000 0.000 0.344 215 W C -0.624 176.000 176.519 0.175 0.000 1.286 215 W CA -0.425 57.053 57.345 0.223 0.000 1.240 215 W CB -0.392 29.192 29.460 0.207 0.000 1.141 215 W HN 0.409 nan 8.180 nan 0.000 0.579 216 T N 1.987 116.779 114.554 0.396 0.000 2.799 216 T HA 0.326 4.676 4.350 0.001 0.000 0.286 216 T C 0.674 175.552 174.700 0.297 0.000 0.973 216 T CA -0.450 61.802 62.100 0.253 0.000 1.035 216 T CB 1.275 70.233 68.868 0.150 0.000 0.932 216 T HN 0.722 nan 8.240 nan 0.000 0.469 217 V N 0.125 120.182 119.914 0.239 0.000 3.398 217 V HA 0.395 4.516 4.120 0.001 0.000 0.298 217 V C 0.455 176.644 176.094 0.160 0.000 1.496 217 V CA -0.096 62.333 62.300 0.216 0.000 1.044 217 V CB -0.253 31.707 31.823 0.228 0.000 0.880 217 V HN 0.900 nan 8.190 nan 0.000 0.443 218 T N -0.496 114.140 114.554 0.137 0.000 2.916 218 T HA 0.666 5.016 4.350 0.001 0.000 0.292 218 T C -0.159 174.611 174.700 0.117 0.000 1.055 218 T CA -0.828 61.340 62.100 0.115 0.000 1.009 218 T CB 2.389 71.311 68.868 0.089 0.000 1.118 218 T HN 0.758 nan 8.240 nan 0.000 0.497 219 R N 0.528 121.093 120.500 0.109 0.000 2.539 219 R HA 0.570 4.910 4.340 0.001 0.000 0.275 219 R C -2.824 173.527 176.300 0.085 0.000 1.077 219 R CA -1.526 54.642 56.100 0.113 0.000 1.097 219 R CB -0.608 29.755 30.300 0.106 0.000 1.018 219 R HN 0.309 nan 8.270 nan 0.000 0.483 220 P HA 0.124 nan 4.420 nan 0.000 0.274 220 P C -1.226 176.093 177.300 0.032 0.000 1.237 220 P CA -0.334 62.785 63.100 0.033 0.000 0.793 220 P CB 1.159 32.858 31.700 -0.001 0.000 0.977 221 A N 2.792 125.633 122.820 0.035 0.000 2.304 221 A HA 0.617 4.937 4.320 0.001 0.000 0.314 221 A C -0.452 177.165 177.584 0.055 0.000 1.187 221 A CA -0.678 51.403 52.037 0.073 0.000 0.810 221 A CB 0.041 19.115 19.000 0.123 0.000 1.183 221 A HN 0.434 nan 8.150 nan 0.000 0.487 222 I N 2.810 123.390 120.570 0.017 0.000 2.336 222 I HA 0.317 4.487 4.170 0.001 0.000 0.292 222 I C 0.918 177.065 176.117 0.051 0.000 0.991 222 I CA -0.328 60.943 61.300 -0.048 0.000 1.227 222 I CB 1.856 39.814 38.000 -0.070 0.000 1.366 222 I HN 0.736 nan 8.210 nan 0.000 0.466 223 S N 4.399 120.129 115.700 0.050 0.000 2.681 223 S HA 0.284 4.755 4.470 0.001 0.000 0.270 223 S C 0.914 175.556 174.600 0.071 0.000 1.209 223 S CA -0.615 57.662 58.200 0.129 0.000 0.988 223 S CB 1.426 64.766 63.200 0.233 0.000 1.006 223 S HN 0.570 nan 8.310 nan 0.000 0.558 224 E N 0.700 120.954 120.200 0.090 0.000 2.153 224 E HA -0.164 4.187 4.350 0.001 0.000 0.194 224 E C 1.337 177.969 176.600 0.052 0.000 0.988 224 E CA 1.494 57.938 56.400 0.073 0.000 0.811 224 E CB -0.545 29.203 29.700 0.080 0.000 0.746 224 E HN 0.892 nan 8.360 nan 0.000 0.466 225 D N -0.601 119.827 120.400 0.047 0.000 2.348 225 D HA -0.060 4.580 4.640 0.001 0.000 0.216 225 D C 1.153 177.449 176.300 -0.008 0.000 0.970 225 D CA 1.261 55.276 54.000 0.025 0.000 0.889 225 D CB 0.023 40.842 40.800 0.031 0.000 0.912 225 D HN 0.254 nan 8.370 nan 0.000 0.524 226 G N -0.831 107.953 108.800 -0.026 0.000 2.175 226 G HA2 -0.246 3.714 3.960 0.001 0.000 0.244 226 G HA3 -0.246 3.714 3.960 0.001 0.000 0.244 226 G C 0.474 175.277 174.900 -0.162 0.000 0.982 226 G CA 0.335 45.404 45.100 -0.053 0.000 0.641 226 G HN 0.390 nan 8.290 nan 0.000 0.527 227 T N 2.181 116.591 114.554 -0.240 0.000 2.901 227 T HA 0.498 4.849 4.350 0.001 0.000 0.301 227 T C 0.642 174.943 174.700 -0.665 0.000 1.012 227 T CA 0.186 61.996 62.100 -0.483 0.000 1.135 227 T CB 1.131 69.633 68.868 -0.609 0.000 0.936 227 T HN 0.212 nan 8.240 nan 0.000 0.539 228 I N 3.968 124.117 120.570 -0.702 0.000 2.312 228 I HA 0.297 4.467 4.170 0.001 0.000 0.290 228 I C -0.547 175.171 176.117 -0.665 0.000 1.008 228 I CA -0.816 60.107 61.300 -0.629 0.000 1.226 228 I CB 0.440 38.112 38.000 -0.546 0.000 1.371 228 I HN 0.587 nan 8.210 nan 0.000 0.468 229 Y N 5.133 125.282 120.300 -0.252 0.000 2.360 229 Y HA 0.626 5.176 4.550 0.000 0.000 0.337 229 Y C 0.241 176.041 175.900 -0.167 0.000 1.039 229 Y CA -0.864 57.097 58.100 -0.231 0.000 1.109 229 Y CB 2.033 40.395 38.460 -0.162 0.000 1.201 229 Y HN 0.322 nan 8.280 nan 0.000 0.458 230 V N 3.049 122.968 119.914 0.009 0.000 2.777 230 V HA 0.542 4.662 4.120 0.001 0.000 0.306 230 V C -0.568 175.527 176.094 0.002 0.000 1.112 230 V CA -0.572 61.727 62.300 -0.001 0.000 0.917 230 V CB 2.111 33.914 31.823 -0.033 0.000 1.018 230 V HN 0.909 nan 8.190 nan 0.000 0.426 231 T N 3.021 117.553 114.554 -0.037 0.000 2.874 231 T HA 0.736 5.087 4.350 0.001 0.000 0.281 231 T C 0.012 174.701 174.700 -0.018 0.000 0.994 231 T CA -0.307 61.726 62.100 -0.111 0.000 1.015 231 T CB 1.601 70.373 68.868 -0.159 0.000 1.028 231 T HN 1.039 nan 8.240 nan 0.000 0.523 232 S N -0.291 115.397 115.700 -0.020 0.000 2.569 232 S HA 0.462 4.932 4.470 0.001 0.000 0.280 232 S C 0.698 175.220 174.600 -0.131 0.000 1.111 232 S CA -0.985 57.206 58.200 -0.014 0.000 0.887 232 S CB 1.093 64.391 63.200 0.164 0.000 1.095 232 S HN 0.708 nan 8.310 nan 0.000 0.476 233 L N 2.014 123.055 121.223 -0.304 0.000 2.551 233 L HA 0.068 4.408 4.340 0.001 0.000 0.228 233 L C 1.516 178.057 176.870 -0.548 0.000 1.153 233 L CA 0.761 55.263 54.840 -0.564 0.000 0.851 233 L CB -0.343 41.071 42.059 -1.076 0.000 0.959 233 L HN 0.749 nan 8.230 nan 0.000 0.451 234 D N -0.483 119.770 120.400 -0.246 0.000 2.349 234 D HA 0.009 4.650 4.640 0.001 0.000 0.224 234 D C 1.461 177.775 176.300 0.024 0.000 1.029 234 D CA 0.739 54.737 54.000 -0.004 0.000 0.879 234 D CB 0.221 41.138 40.800 0.195 0.000 0.906 234 D HN 0.194 nan 8.370 nan 0.000 0.528 235 G N -0.414 108.340 108.800 -0.077 0.000 2.175 235 G HA2 -0.243 3.717 3.960 0.001 0.000 0.244 235 G HA3 -0.243 3.717 3.960 0.001 0.000 0.244 235 G C -0.127 174.581 174.900 -0.320 0.000 0.982 235 G CA 0.134 45.127 45.100 -0.179 0.000 0.641 235 G HN 0.589 nan 8.290 nan 0.000 0.527 236 H N -1.207 117.746 119.070 -0.194 0.000 2.567 236 H HA 0.738 5.294 4.556 0.000 0.000 0.345 236 H C -0.097 175.008 175.328 -0.372 0.000 1.169 236 H CA -0.684 55.161 56.048 -0.338 0.000 1.227 236 H CB 1.846 31.235 29.762 -0.622 0.000 1.607 236 H HN 0.336 nan 8.280 nan 0.000 0.534 237 L N 2.316 123.377 121.223 -0.270 0.000 2.305 237 L HA 0.370 4.711 4.340 0.001 0.000 0.284 237 L C -1.705 175.056 176.870 -0.183 0.000 1.013 237 L CA -0.438 54.216 54.840 -0.310 0.000 0.819 237 L CB -0.038 41.777 42.059 -0.407 0.000 1.227 237 L HN 0.487 nan 8.230 nan 0.000 0.417 238 Y N 3.708 123.920 120.300 -0.147 0.000 2.361 238 Y HA 0.741 5.292 4.550 0.000 0.000 0.332 238 Y C 0.376 175.988 175.900 -0.479 0.000 1.101 238 Y CA -0.354 57.597 58.100 -0.249 0.000 1.137 238 Y CB 1.971 40.309 38.460 -0.203 0.000 1.207 238 Y HN 0.762 nan 8.280 nan 0.000 0.463 239 A N 4.890 127.305 122.820 -0.675 0.000 2.304 239 A HA 0.773 5.093 4.320 0.001 0.000 0.314 239 A C -0.983 176.109 177.584 -0.819 0.000 1.187 239 A CA -0.596 50.853 52.037 -0.980 0.000 0.810 239 A CB 0.103 17.947 19.000 -1.927 0.000 1.183 239 A HN 0.741 nan 8.150 nan 0.000 0.487 240 I N 2.410 122.512 120.570 -0.781 0.000 2.433 240 I HA 0.233 4.403 4.170 0.001 0.000 0.292 240 I C -0.080 175.685 176.117 -0.587 0.000 1.001 240 I CA -0.629 60.216 61.300 -0.757 0.000 1.119 240 I CB 1.994 39.478 38.000 -0.861 0.000 1.289 240 I HN 0.706 nan 8.210 nan 0.000 0.438 241 N N 6.764 125.167 118.700 -0.494 0.000 2.482 241 N HA 0.134 4.875 4.740 0.001 0.000 0.260 241 N C -1.868 173.478 175.510 -0.273 0.000 1.236 241 N CA -1.035 51.812 53.050 -0.338 0.000 0.938 241 N CB 0.545 38.876 38.487 -0.260 0.000 1.128 241 N HN 0.370 nan 8.380 nan 0.000 0.448 242 P HA -0.180 nan 4.420 nan 0.000 0.220 242 P C 0.109 177.529 177.300 0.201 0.000 1.144 242 P CA 1.171 64.337 63.100 0.109 0.000 0.800 242 P CB 0.044 31.791 31.700 0.079 0.000 0.772 243 D N -2.517 117.835 120.400 -0.079 0.000 2.340 243 D HA 0.107 4.747 4.640 0.001 0.000 0.220 243 D C 1.439 177.292 176.300 -0.745 0.000 1.039 243 D CA 0.524 54.431 54.000 -0.156 0.000 0.866 243 D CB -0.852 39.880 40.800 -0.115 0.000 0.913 243 D HN 0.203 nan 8.370 nan 0.000 0.523 244 G N 0.107 108.092 108.800 -1.359 0.000 2.195 244 G HA2 -0.270 3.690 3.960 0.001 0.000 0.246 244 G HA3 -0.270 3.690 3.960 0.001 0.000 0.246 244 G C 0.518 174.893 174.900 -0.874 0.000 0.984 244 G CA 0.428 44.281 45.100 -2.078 0.000 0.633 244 G HN 0.796 nan 8.290 nan 0.000 0.525 245 T N -1.230 112.998 114.554 -0.543 0.000 2.910 245 T HA 0.562 4.913 4.350 0.001 0.000 0.293 245 T C 0.175 174.699 174.700 -0.293 0.000 1.015 245 T CA 0.233 62.165 62.100 -0.279 0.000 1.094 245 T CB 2.251 71.007 68.868 -0.187 0.000 0.968 245 T HN 0.445 nan 8.240 nan 0.000 0.521 246 E N 1.061 121.199 120.200 -0.103 0.000 2.344 246 E HA 0.119 4.469 4.350 0.001 0.000 0.270 246 E C 0.837 177.345 176.600 -0.153 0.000 1.021 246 E CA -0.379 55.946 56.400 -0.125 0.000 0.887 246 E CB 0.690 30.486 29.700 0.160 0.000 0.997 246 E HN 0.809 nan 8.360 nan 0.000 0.429 247 K N 5.409 125.639 120.400 -0.282 0.000 2.128 247 K HA 0.048 4.368 4.320 0.001 0.000 0.202 247 K C -0.278 176.332 176.600 0.017 0.000 1.050 247 K CA 0.764 56.930 56.287 -0.202 0.000 0.966 247 K CB 0.291 32.550 32.500 -0.401 0.000 0.759 247 K HN 0.640 nan 8.250 nan 0.000 0.454 248 W N -0.346 120.933 121.300 -0.035 0.000 3.027 248 W HA 0.217 4.877 4.660 0.000 0.000 0.363 248 W C -2.045 174.452 176.519 -0.037 0.000 1.029 248 W CA -1.032 56.302 57.345 -0.017 0.000 1.062 248 W CB -0.031 29.427 29.460 -0.003 0.000 1.483 248 W HN -0.095 nan 8.180 nan 0.000 0.553 249 R N 0.859 121.638 120.500 0.464 0.000 2.725 249 R HA 0.813 5.153 4.340 0.001 0.000 0.277 249 R C -2.459 174.045 176.300 0.339 0.000 0.987 249 R CA -0.780 55.438 56.100 0.196 0.000 0.901 249 R CB 2.885 32.993 30.300 -0.319 0.000 1.207 249 R HN 0.367 nan 8.270 nan 0.000 0.463 250 F N 2.174 122.196 119.950 0.120 0.000 2.449 250 F HA 0.444 4.972 4.527 0.001 0.000 0.342 250 F C -0.449 175.248 175.800 -0.172 0.000 1.127 250 F CA -0.781 57.207 58.000 -0.019 0.000 0.975 250 F CB 1.766 40.759 39.000 -0.012 0.000 1.146 250 F HN 0.584 nan 8.300 nan 0.000 0.444 251 K N 2.881 122.814 120.400 -0.777 0.000 2.143 251 K HA 0.378 4.698 4.320 0.001 0.000 0.272 251 K C 0.391 176.476 176.600 -0.857 0.000 1.001 251 K CA 0.257 56.011 56.287 -0.889 0.000 0.915 251 K CB 1.320 33.409 32.500 -0.685 0.000 1.047 251 K HN 0.814 nan 8.250 nan 0.000 0.458 252 T N -0.736 113.440 114.554 -0.630 0.000 2.993 252 T HA 0.203 4.553 4.350 0.001 0.000 0.260 252 T C 1.176 175.717 174.700 -0.265 0.000 0.939 252 T CA 0.488 62.321 62.100 -0.445 0.000 0.886 252 T CB 0.320 68.950 68.868 -0.398 0.000 1.209 252 T HN 0.807 nan 8.240 nan 0.000 0.518 253 G N 1.916 110.538 108.800 -0.297 0.000 2.168 253 G HA2 -0.211 3.749 3.960 0.001 0.000 0.263 253 G HA3 -0.211 3.749 3.960 0.001 0.000 0.263 253 G C -0.134 174.722 174.900 -0.075 0.000 0.977 253 G CA 0.406 45.404 45.100 -0.170 0.000 0.659 253 G HN 0.670 nan 8.290 nan 0.000 0.533 254 K N 0.447 120.814 120.400 -0.054 0.000 2.397 254 K HA 0.367 4.688 4.320 0.001 0.000 0.253 254 K C 0.634 177.263 176.600 0.048 0.000 0.932 254 K CA -0.889 55.446 56.287 0.080 0.000 0.795 254 K CB 1.667 34.242 32.500 0.126 0.000 1.159 254 K HN 0.649 nan 8.250 nan 0.000 0.424 255 R N 2.331 122.832 120.500 0.001 0.000 2.585 255 R HA 0.157 4.497 4.340 0.001 0.000 0.275 255 R C -0.096 176.206 176.300 0.003 0.000 1.018 255 R CA -0.061 55.971 56.100 -0.112 0.000 1.072 255 R CB 0.048 30.169 30.300 -0.298 0.000 0.953 255 R HN 0.268 nan 8.270 nan 0.000 0.419 256 I N 3.117 123.660 120.570 -0.046 0.000 2.339 256 I HA 0.122 4.292 4.170 0.001 0.000 0.290 256 I C 0.474 176.590 176.117 -0.003 0.000 0.994 256 I CA -0.455 60.858 61.300 0.022 0.000 1.191 256 I CB 1.324 39.309 38.000 -0.026 0.000 1.343 256 I HN 0.866 nan 8.210 nan 0.000 0.458 257 E N 3.214 123.444 120.200 0.050 0.000 2.538 257 E HA 0.097 4.448 4.350 0.001 0.000 0.207 257 E C -0.024 176.628 176.600 0.086 0.000 1.002 257 E CA -0.084 56.345 56.400 0.048 0.000 0.952 257 E CB 0.707 30.435 29.700 0.047 0.000 1.031 257 E HN 0.674 nan 8.360 nan 0.000 0.476 258 S N -0.583 115.186 115.700 0.115 0.000 2.568 258 S HA 0.531 5.002 4.470 0.001 0.000 0.293 258 S C 0.014 174.693 174.600 0.132 0.000 1.089 258 S CA -0.921 57.360 58.200 0.135 0.000 0.945 258 S CB 2.024 65.335 63.200 0.185 0.000 1.077 258 S HN -0.112 nan 8.310 nan 0.000 0.485 259 S N 3.016 118.782 115.700 0.111 0.000 2.584 259 S HA 0.452 4.922 4.470 0.001 0.000 0.270 259 S C -2.163 172.516 174.600 0.132 0.000 1.346 259 S CA -0.608 57.648 58.200 0.094 0.000 1.018 259 S CB -0.001 63.241 63.200 0.070 0.000 0.899 259 S HN 0.726 nan 8.310 nan 0.000 0.542 260 P HA 0.450 nan 4.420 nan 0.000 0.285 260 P C -1.217 176.148 177.300 0.108 0.000 1.269 260 P CA -0.482 62.716 63.100 0.163 0.000 0.844 260 P CB 1.197 32.947 31.700 0.083 0.000 1.094 261 V N 2.966 122.960 119.914 0.134 0.000 2.789 261 V HA 0.492 4.612 4.120 0.001 0.000 0.311 261 V C -0.643 175.528 176.094 0.130 0.000 1.073 261 V CA -1.151 61.190 62.300 0.069 0.000 0.921 261 V CB 1.581 33.389 31.823 -0.025 0.000 1.009 261 V HN 0.317 nan 8.190 nan 0.000 0.426 262 I N 6.191 126.812 120.570 0.084 0.000 2.354 262 I HA 0.573 4.743 4.170 0.001 0.000 0.292 262 I C 0.995 177.204 176.117 0.153 0.000 0.989 262 I CA -0.255 61.109 61.300 0.106 0.000 1.188 262 I CB 1.532 39.575 38.000 0.072 0.000 1.342 262 I HN 0.731 nan 8.210 nan 0.000 0.457 263 G N 3.567 112.528 108.800 0.269 0.000 2.563 263 G HA2 0.087 4.047 3.960 0.001 0.000 0.283 263 G HA3 0.087 4.047 3.960 0.001 0.000 0.283 263 G C 0.578 175.581 174.900 0.171 0.000 1.309 263 G CA -0.470 44.766 45.100 0.226 0.000 1.022 263 G HN 0.654 nan 8.290 nan 0.000 0.501 264 N N -0.393 118.397 118.700 0.150 0.000 2.571 264 N HA -0.076 4.665 4.740 0.001 0.000 0.189 264 N C 1.815 177.401 175.510 0.128 0.000 1.154 264 N CA 1.259 54.388 53.050 0.132 0.000 0.907 264 N CB 0.145 38.704 38.487 0.120 0.000 0.977 264 N HN 0.565 nan 8.380 nan 0.000 0.449 265 T N -2.982 111.660 114.554 0.146 0.000 3.145 265 T HA 0.148 4.499 4.350 0.001 0.000 0.255 265 T C 0.089 174.845 174.700 0.094 0.000 1.039 265 T CA -0.362 61.813 62.100 0.125 0.000 0.928 265 T CB 0.444 69.401 68.868 0.149 0.000 1.029 265 T HN -0.095 nan 8.240 nan 0.000 0.554 266 D N 0.312 120.770 120.400 0.096 0.000 2.978 266 D HA -0.128 4.512 4.640 0.001 0.000 0.205 266 D C -0.206 176.096 176.300 0.003 0.000 1.093 266 D CA 1.340 55.384 54.000 0.074 0.000 1.006 266 D CB -1.857 38.992 40.800 0.082 0.000 1.116 266 D HN 0.486 nan 8.370 nan 0.000 0.419 267 T N 1.027 115.564 114.554 -0.028 0.000 2.907 267 T HA 0.428 4.778 4.350 0.001 0.000 0.298 267 T C 0.732 175.211 174.700 -0.368 0.000 1.017 267 T CA -0.251 61.698 62.100 -0.252 0.000 1.118 267 T CB 1.663 70.327 68.868 -0.340 0.000 0.948 267 T HN 0.158 nan 8.240 nan 0.000 0.531 268 I N 3.396 123.647 120.570 -0.533 0.000 2.354 268 I HA 0.473 4.643 4.170 0.001 0.000 0.292 268 I C -1.370 174.461 176.117 -0.477 0.000 0.989 268 I CA -0.918 60.128 61.300 -0.424 0.000 1.188 268 I CB 0.549 38.226 38.000 -0.538 0.000 1.342 268 I HN 0.563 nan 8.210 nan 0.000 0.457 269 Y N 7.488 127.760 120.300 -0.046 0.000 2.509 269 Y HA 0.691 5.241 4.550 0.000 0.000 0.341 269 Y C -0.295 175.770 175.900 0.275 0.000 1.038 269 Y CA -0.715 57.380 58.100 -0.007 0.000 1.089 269 Y CB 1.669 40.179 38.460 0.084 0.000 1.241 269 Y HN 0.533 nan 8.280 nan 0.000 0.468 270 F N -1.456 118.637 119.950 0.239 0.000 2.807 270 F HA 0.888 5.416 4.527 0.000 0.000 0.316 270 F C -1.038 174.777 175.800 0.025 0.000 1.162 270 F CA -1.525 56.633 58.000 0.263 0.000 0.910 270 F CB 1.213 40.284 39.000 0.118 0.000 1.314 270 F HN 0.642 nan 8.300 nan 0.000 0.454 271 G N 0.844 109.791 108.800 0.246 0.000 2.662 271 G HA2 0.571 4.531 3.960 0.001 0.000 0.302 271 G HA3 0.571 4.531 3.960 0.001 0.000 0.302 271 G C -1.413 173.617 174.900 0.218 0.000 1.389 271 G CA -0.593 44.490 45.100 -0.029 0.000 0.998 271 G HN 1.007 nan 8.290 nan 0.000 0.502 272 S N 0.684 116.482 115.700 0.164 0.000 2.624 272 S HA 0.226 4.697 4.470 0.001 0.000 0.263 272 S C 1.368 175.952 174.600 -0.028 0.000 1.287 272 S CA -0.108 58.176 58.200 0.141 0.000 0.990 272 S CB 0.560 63.837 63.200 0.128 0.000 0.950 272 S HN 1.140 nan 8.310 nan 0.000 0.561 273 Y N 0.849 121.055 120.300 -0.156 0.000 2.241 273 Y HA -0.171 4.380 4.550 0.001 0.000 0.286 273 Y C 1.436 177.006 175.900 -0.549 0.000 1.166 273 Y CA 1.636 59.547 58.100 -0.314 0.000 1.203 273 Y CB -1.103 37.094 38.460 -0.437 0.000 0.977 273 Y HN 0.674 nan 8.280 nan 0.000 0.529 274 D N -0.225 119.250 120.400 -1.542 0.000 2.336 274 D HA 0.098 4.738 4.640 0.001 0.000 0.229 274 D C 1.715 177.725 176.300 -0.483 0.000 1.061 274 D CA 0.641 53.844 54.000 -1.328 0.000 0.875 274 D CB -0.509 39.574 40.800 -1.194 0.000 0.904 274 D HN 0.667 nan 8.370 nan 0.000 0.525 275 G N 0.362 108.960 108.800 -0.337 0.000 2.136 275 G HA2 -0.318 3.642 3.960 0.001 0.000 0.242 275 G HA3 -0.318 3.642 3.960 0.001 0.000 0.242 275 G C -0.118 174.614 174.900 -0.280 0.000 0.989 275 G CA 0.201 45.161 45.100 -0.235 0.000 0.682 275 G HN 0.716 nan 8.290 nan 0.000 0.522 276 H N 0.229 119.083 119.070 -0.361 0.000 2.934 276 H HA 0.539 5.096 4.556 0.000 0.000 0.273 276 H C 0.898 175.910 175.328 -0.527 0.000 1.121 276 H CA -0.903 54.888 56.048 -0.428 0.000 1.451 276 H CB 0.164 29.737 29.762 -0.315 0.000 1.469 276 H HN 0.256 nan 8.280 nan 0.000 0.476 277 L N 5.705 126.712 121.223 -0.361 0.000 2.395 277 L HA 0.221 4.562 4.340 0.001 0.000 0.269 277 L C -0.822 175.551 176.870 -0.829 0.000 1.133 277 L CA -0.276 54.228 54.840 -0.559 0.000 0.812 277 L CB 0.577 42.389 42.059 -0.413 0.000 1.125 277 L HN 0.652 nan 8.230 nan 0.000 0.452 278 Y N 0.626 120.382 120.300 -0.907 0.000 2.524 278 Y HA 0.645 5.196 4.550 0.000 0.000 0.347 278 Y C -0.149 175.034 175.900 -1.195 0.000 1.005 278 Y CA -0.900 56.549 58.100 -1.085 0.000 1.025 278 Y CB 2.219 39.855 38.460 -1.372 0.000 1.275 278 Y HN 0.527 nan 8.280 nan 0.000 0.460 279 A N 3.405 125.500 122.820 -1.208 0.000 2.340 279 A HA 0.781 5.102 4.320 0.001 0.000 0.297 279 A C -1.567 175.415 177.584 -1.003 0.000 1.195 279 A CA -0.436 50.776 52.037 -1.375 0.000 0.769 279 A CB 0.082 17.777 19.000 -2.175 0.000 1.163 279 A HN 0.545 nan 8.150 nan 0.000 0.472 280 I N 2.386 122.477 120.570 -0.800 0.000 2.441 280 I HA 0.295 4.465 4.170 0.001 0.000 0.295 280 I C 0.038 175.867 176.117 -0.481 0.000 0.994 280 I CA -0.480 60.430 61.300 -0.650 0.000 1.144 280 I CB 1.714 39.356 38.000 -0.597 0.000 1.314 280 I HN 0.576 nan 8.210 nan 0.000 0.445 281 N N 6.638 125.099 118.700 -0.399 0.000 2.467 281 N HA 0.192 4.933 4.740 0.001 0.000 0.262 281 N C -1.855 173.567 175.510 -0.146 0.000 1.234 281 N CA -1.280 51.623 53.050 -0.245 0.000 0.952 281 N CB 0.516 38.888 38.487 -0.192 0.000 1.158 281 N HN 0.273 nan 8.380 nan 0.000 0.463 282 P HA -0.138 nan 4.420 nan 0.000 0.220 282 P C 0.642 178.112 177.300 0.282 0.000 1.144 282 P CA 1.197 64.433 63.100 0.228 0.000 0.800 282 P CB 0.140 31.945 31.700 0.176 0.000 0.772 283 D N -1.935 118.459 120.400 -0.009 0.000 2.340 283 D HA 0.035 4.675 4.640 0.001 0.000 0.220 283 D C 1.442 177.357 176.300 -0.642 0.000 1.039 283 D CA 0.803 54.732 54.000 -0.117 0.000 0.866 283 D CB -0.592 40.148 40.800 -0.099 0.000 0.913 283 D HN 0.231 nan 8.370 nan 0.000 0.523 284 G N 0.426 108.536 108.800 -1.149 0.000 2.213 284 G HA2 -0.263 3.697 3.960 0.001 0.000 0.236 284 G HA3 -0.263 3.697 3.960 0.001 0.000 0.236 284 G C 0.529 174.880 174.900 -0.914 0.000 0.991 284 G CA 0.371 44.249 45.100 -2.037 0.000 0.629 284 G HN 0.745 nan 8.290 nan 0.000 0.517 285 T N -0.844 113.386 114.554 -0.540 0.000 2.913 285 T HA 0.544 4.894 4.350 0.001 0.000 0.297 285 T C 0.160 174.652 174.700 -0.347 0.000 1.029 285 T CA 0.257 62.173 62.100 -0.307 0.000 1.104 285 T CB 2.234 70.987 68.868 -0.191 0.000 0.964 285 T HN 0.430 nan 8.240 nan 0.000 0.532 286 E N 1.300 121.354 120.200 -0.245 0.000 2.316 286 E HA 0.110 4.461 4.350 0.001 0.000 0.275 286 E C 0.726 177.177 176.600 -0.248 0.000 1.029 286 E CA -0.398 55.793 56.400 -0.349 0.000 0.871 286 E CB 0.771 30.392 29.700 -0.131 0.000 1.022 286 E HN 0.824 nan 8.360 nan 0.000 0.418 287 K N 5.338 125.519 120.400 -0.365 0.000 2.099 287 K HA 0.034 4.355 4.320 0.001 0.000 0.203 287 K C -0.171 176.333 176.600 -0.159 0.000 1.047 287 K CA 0.702 56.850 56.287 -0.233 0.000 0.963 287 K CB 0.285 32.584 32.500 -0.335 0.000 0.759 287 K HN 0.625 nan 8.250 nan 0.000 0.451 288 W N 0.187 121.260 121.300 -0.378 0.000 3.064 288 W HA 0.259 4.919 4.660 0.000 0.000 0.328 288 W C -2.317 174.030 176.519 -0.286 0.000 1.210 288 W CA -1.033 56.083 57.345 -0.382 0.000 1.178 288 W CB -0.236 28.745 29.460 -0.797 0.000 1.416 288 W HN 0.007 nan 8.180 nan 0.000 0.568 289 N N 1.056 119.906 118.700 0.250 0.000 2.277 289 N HA 0.674 5.414 4.740 0.001 0.000 0.286 289 N C -2.492 173.185 175.510 0.279 0.000 1.140 289 N CA -0.439 52.634 53.050 0.039 0.000 0.799 289 N CB 3.132 41.492 38.487 -0.211 0.000 1.596 289 N HN 0.436 nan 8.380 nan 0.000 0.473 290 F N 0.757 120.708 119.950 0.001 0.000 2.579 290 F HA 0.344 4.872 4.527 0.001 0.000 0.325 290 F C -0.708 174.885 175.800 -0.346 0.000 1.162 290 F CA -0.583 57.351 58.000 -0.109 0.000 0.946 290 F CB 1.628 40.608 39.000 -0.033 0.000 1.211 290 F HN 0.425 nan 8.300 nan 0.000 0.447 291 E N 4.555 124.052 120.200 -1.172 0.000 2.070 291 E HA 0.091 4.441 4.350 0.001 0.000 0.282 291 E C 0.514 176.459 176.600 -1.092 0.000 1.104 291 E CA -0.040 55.668 56.400 -1.155 0.000 0.876 291 E CB 1.151 30.256 29.700 -0.992 0.000 1.055 291 E HN 0.705 nan 8.360 nan 0.000 0.401 292 T N 2.184 116.309 114.554 -0.714 0.000 2.857 292 T HA -0.042 4.308 4.350 0.001 0.000 0.266 292 T C 1.452 175.993 174.700 -0.266 0.000 1.048 292 T CA 1.047 62.862 62.100 -0.474 0.000 1.139 292 T CB -0.083 68.443 68.868 -0.571 0.000 0.874 292 T HN 0.871 nan 8.240 nan 0.000 0.455 293 G N 0.976 109.624 108.800 -0.254 0.000 2.179 293 G HA2 -0.238 3.722 3.960 0.001 0.000 0.260 293 G HA3 -0.238 3.722 3.960 0.001 0.000 0.260 293 G C 0.243 175.138 174.900 -0.009 0.000 0.977 293 G CA 0.276 45.303 45.100 -0.121 0.000 0.641 293 G HN 0.572 nan 8.290 nan 0.000 0.533 294 S N 0.006 115.704 115.700 -0.004 0.000 2.659 294 S HA 0.534 5.005 4.470 0.001 0.000 0.312 294 S C -0.263 174.431 174.600 0.156 0.000 1.114 294 S CA -0.791 57.458 58.200 0.080 0.000 1.063 294 S CB 0.862 64.110 63.200 0.080 0.000 0.996 294 S HN 0.353 nan 8.310 nan 0.000 0.478 295 W N 3.079 124.326 121.300 -0.089 0.000 2.293 295 W HA 0.274 4.934 4.660 0.000 0.000 0.342 295 W C 0.116 176.612 176.519 -0.037 0.000 1.274 295 W CA -0.522 56.781 57.345 -0.070 0.000 1.290 295 W CB -0.145 29.312 29.460 -0.006 0.000 1.176 295 W HN 0.406 nan 8.180 nan 0.000 0.570 296 I N 4.404 125.059 120.570 0.141 0.000 2.498 296 I HA 0.203 4.373 4.170 0.001 0.000 0.290 296 I C 0.227 176.428 176.117 0.139 0.000 1.032 296 I CA -0.642 60.728 61.300 0.117 0.000 1.073 296 I CB 1.885 39.933 38.000 0.079 0.000 1.251 296 I HN 0.374 nan 8.210 nan 0.000 0.426 297 I N 4.306 124.962 120.570 0.143 0.000 4.706 297 I HA 0.396 4.566 4.170 0.001 0.000 0.321 297 I C 0.878 177.068 176.117 0.121 0.000 1.249 297 I CA 0.350 61.732 61.300 0.136 0.000 1.321 297 I CB 0.588 38.673 38.000 0.141 0.000 1.342 297 I HN 0.519 nan 8.210 nan 0.000 0.463 298 A N 0.804 123.688 122.820 0.106 0.000 2.407 298 A HA 0.502 4.822 4.320 0.001 0.000 0.248 298 A C 0.308 177.948 177.584 0.093 0.000 1.082 298 A CA 0.206 52.294 52.037 0.085 0.000 0.785 298 A CB -0.375 18.657 19.000 0.053 0.000 1.020 298 A HN 0.325 nan 8.150 nan 0.000 0.489 299 T N 4.407 118.997 114.554 0.060 0.000 2.907 299 T HA 0.427 4.777 4.350 0.001 0.000 0.298 299 T C -2.003 172.655 174.700 -0.069 0.000 1.017 299 T CA -0.416 61.700 62.100 0.028 0.000 1.118 299 T CB 0.523 69.406 68.868 0.024 0.000 0.948 299 T HN 0.639 nan 8.240 nan 0.000 0.531 300 P HA 0.344 nan 4.420 nan 0.000 0.272 300 P C -0.780 176.368 177.300 -0.253 0.000 1.240 300 P CA -0.406 62.380 63.100 -0.524 0.000 0.791 300 P CB 0.629 31.604 31.700 -1.208 0.000 0.978 301 V N -1.209 118.602 119.914 -0.171 0.000 3.160 301 V HA 0.723 4.843 4.120 0.001 0.000 0.310 301 V C -0.592 175.513 176.094 0.018 0.000 1.181 301 V CA -1.103 61.167 62.300 -0.050 0.000 1.047 301 V CB 2.226 34.078 31.823 0.047 0.000 1.068 301 V HN 0.605 nan 8.190 nan 0.000 0.441 302 I N 1.504 122.089 120.570 0.025 0.000 2.769 302 I HA 0.648 4.818 4.170 0.001 0.000 0.298 302 I C -1.302 174.966 176.117 0.251 0.000 1.128 302 I CA -0.381 60.970 61.300 0.085 0.000 1.031 302 I CB 2.291 40.263 38.000 -0.046 0.000 1.235 302 I HN 1.122 nan 8.210 nan 0.000 0.423 303 D N 4.344 124.936 120.400 0.318 0.000 2.487 303 D HA 0.184 4.824 4.640 0.001 0.000 0.262 303 D C 0.319 176.779 176.300 0.266 0.000 1.130 303 D CA -0.352 53.844 54.000 0.326 0.000 1.038 303 D CB 0.626 41.662 40.800 0.392 0.000 1.142 303 D HN 0.521 nan 8.370 nan 0.000 0.575 304 E N -1.034 119.278 120.200 0.187 0.000 2.463 304 E HA -0.094 4.256 4.350 0.001 0.000 0.201 304 E C 0.513 177.183 176.600 0.116 0.000 1.045 304 E CA 0.500 56.970 56.400 0.116 0.000 0.872 304 E CB -0.330 29.402 29.700 0.053 0.000 0.797 304 E HN 0.440 nan 8.360 nan 0.000 0.538 305 N N -0.758 118.033 118.700 0.152 0.000 2.236 305 N HA 0.052 4.792 4.740 0.001 0.000 0.196 305 N C 0.857 176.447 175.510 0.134 0.000 1.114 305 N CA 0.230 53.373 53.050 0.155 0.000 0.859 305 N CB 1.108 39.739 38.487 0.239 0.000 0.982 305 N HN 0.140 nan 8.380 nan 0.000 0.493 306 G N 0.817 109.689 108.800 0.121 0.000 2.157 306 G HA2 -0.251 3.709 3.960 0.001 0.000 0.248 306 G HA3 -0.251 3.709 3.960 0.001 0.000 0.248 306 G C 0.094 174.959 174.900 -0.059 0.000 0.979 306 G CA 0.041 45.185 45.100 0.072 0.000 0.650 306 G HN 0.258 nan 8.290 nan 0.000 0.529 307 T N 1.275 115.749 114.554 -0.133 0.000 2.794 307 T HA 0.551 4.901 4.350 0.001 0.000 0.296 307 T C 0.737 175.095 174.700 -0.572 0.000 0.949 307 T CA 0.155 61.938 62.100 -0.527 0.000 1.101 307 T CB 1.344 69.767 68.868 -0.741 0.000 0.905 307 T HN 0.316 nan 8.240 nan 0.000 0.516 308 I N 3.514 123.699 120.570 -0.642 0.000 2.353 308 I HA 0.355 4.526 4.170 0.001 0.000 0.293 308 I C -0.750 175.028 176.117 -0.564 0.000 0.992 308 I CA -0.806 60.201 61.300 -0.488 0.000 1.268 308 I CB 0.846 38.589 38.000 -0.427 0.000 1.387 308 I HN 0.588 nan 8.210 nan 0.000 0.478 309 Y N 5.392 125.624 120.300 -0.114 0.000 2.364 309 Y HA 0.491 5.042 4.550 0.000 0.000 0.340 309 Y C -0.658 175.201 175.900 -0.069 0.000 0.975 309 Y CA -0.646 57.478 58.100 0.040 0.000 1.089 309 Y CB 1.441 39.986 38.460 0.141 0.000 1.192 309 Y HN 0.306 nan 8.280 nan 0.000 0.454 310 F N 1.752 121.870 119.950 0.280 0.000 2.382 310 F HA 0.545 5.072 4.527 0.001 0.000 0.361 310 F C 0.650 176.509 175.800 0.099 0.000 1.109 310 F CA -1.040 57.060 58.000 0.167 0.000 1.031 310 F CB 1.418 40.487 39.000 0.116 0.000 1.234 310 F HN 0.623 nan 8.300 nan 0.000 0.445 311 G N 1.967 110.818 108.800 0.086 0.000 2.370 311 G HA2 0.479 4.439 3.960 0.001 0.000 0.272 311 G HA3 0.479 4.439 3.960 0.001 0.000 0.272 311 G C -0.141 174.641 174.900 -0.196 0.000 1.208 311 G CA -0.373 44.496 45.100 -0.384 0.000 0.856 311 G HN 0.551 nan 8.290 nan 0.000 0.500 312 T N -0.258 114.130 114.554 -0.278 0.000 2.944 312 T HA 0.373 4.723 4.350 0.001 0.000 0.284 312 T C 1.387 176.030 174.700 -0.096 0.000 1.010 312 T CA -0.829 61.223 62.100 -0.079 0.000 1.025 312 T CB 2.152 71.028 68.868 0.015 0.000 1.079 312 T HN 0.436 nan 8.240 nan 0.000 0.516 313 R N 0.731 121.239 120.500 0.013 0.000 2.096 313 R HA -0.070 4.270 4.340 0.001 0.000 0.235 313 R C 2.142 178.436 176.300 -0.010 0.000 1.127 313 R CA 1.912 58.026 56.100 0.024 0.000 0.968 313 R CB -0.458 29.897 30.300 0.092 0.000 0.861 313 R HN 0.877 nan 8.270 nan 0.000 0.440 314 N N -0.382 118.311 118.700 -0.011 0.000 2.501 314 N HA -0.020 4.720 4.740 0.001 0.000 0.195 314 N C 0.682 176.184 175.510 -0.013 0.000 1.213 314 N CA 0.454 53.496 53.050 -0.012 0.000 0.864 314 N CB 0.506 38.990 38.487 -0.005 0.000 0.999 314 N HN 0.259 nan 8.380 nan 0.000 0.454 315 G N 0.342 109.105 108.800 -0.061 0.000 2.175 315 G HA2 -0.280 3.680 3.960 0.001 0.000 0.244 315 G HA3 -0.280 3.680 3.960 0.001 0.000 0.244 315 G C -0.045 174.812 174.900 -0.072 0.000 0.982 315 G CA 0.009 45.075 45.100 -0.056 0.000 0.641 315 G HN 0.404 nan 8.290 nan 0.000 0.527 316 K N -0.922 119.410 120.400 -0.113 0.000 2.148 316 K HA 0.770 5.091 4.320 0.001 0.000 0.239 316 K C -0.713 175.726 176.600 -0.268 0.000 1.018 316 K CA -0.425 55.839 56.287 -0.039 0.000 0.923 316 K CB 0.698 33.216 32.500 0.031 0.000 1.117 316 K HN 0.050 nan 8.250 nan 0.000 0.477 317 F N 0.269 120.158 119.950 -0.103 0.000 2.591 317 F HA 0.309 4.837 4.527 0.001 0.000 0.309 317 F C -1.071 174.695 175.800 -0.057 0.000 1.098 317 F CA -0.749 57.243 58.000 -0.013 0.000 0.937 317 F CB 1.256 40.152 39.000 -0.172 0.000 1.250 317 F HN 0.288 nan 8.300 nan 0.000 0.447 318 Y N 1.659 122.122 120.300 0.271 0.000 2.328 318 Y HA 0.673 5.223 4.550 0.001 0.000 0.333 318 Y C 0.034 176.061 175.900 0.211 0.000 0.958 318 Y CA -1.280 56.935 58.100 0.191 0.000 1.167 318 Y CB 1.659 40.207 38.460 0.146 0.000 1.151 318 Y HN 0.674 nan 8.280 nan 0.000 0.470 319 A N 4.373 127.318 122.820 0.209 0.000 2.274 319 A HA 0.714 5.034 4.320 0.001 0.000 0.309 319 A C -1.207 176.350 177.584 -0.045 0.000 1.226 319 A CA -0.482 51.544 52.037 -0.018 0.000 0.853 319 A CB 0.225 19.274 19.000 0.083 0.000 1.146 319 A HN 0.608 nan 8.150 nan 0.000 0.518 320 L N 2.549 123.594 121.223 -0.297 0.000 2.307 320 L HA 0.590 4.930 4.340 0.001 0.000 0.284 320 L C -0.820 175.783 176.870 -0.444 0.000 1.023 320 L CA 0.154 54.882 54.840 -0.188 0.000 0.810 320 L CB 0.853 42.803 42.059 -0.181 0.000 1.231 320 L HN 0.599 nan 8.230 nan 0.000 0.423 321 F N 1.853 121.797 119.950 -0.010 0.000 2.482 321 F HA 0.466 4.993 4.527 0.001 0.000 0.331 321 F C 0.771 176.608 175.800 0.061 0.000 1.115 321 F CA -0.491 57.502 58.000 -0.010 0.000 0.955 321 F CB 1.306 40.309 39.000 0.004 0.000 1.136 321 F HN 0.504 nan 8.300 nan 0.000 0.452 322 N N 0.000 118.830 118.700 0.216 0.000 1.763 322 N HA 0.000 4.740 4.740 0.001 0.000 0.220 322 N CA 0.000 53.181 53.050 0.218 0.000 0.885 322 N CB 0.000 38.592 38.487 0.174 0.000 1.341 322 N HN 0.000 nan 8.380 nan 0.000 0.667