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 3k32_1_B DATA FIRST_RESID 3 DATA SEQUENCE LXDVHVLFSG GKDSSLSAVI LKKLGYNPHL ITINFGVIPS YKLAEETAKI DATA SEQUENCE LGFKHKVITL DRKIVEKAAD XIIEHKYPGP AIQYVHKTVL EILADEYSIL DATA SEQUENCE ADGTRRDDRV PKLSYSEIQS LEXRKNIQYI TPLXGFGYKT LRHLASEFFI DATA SEQUENCE LEEIKSGTKL SSDYEAEIRH ILKERGESPE KYFPXXKQTR VVGLKKEI 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.879 176.870 0.016 0.000 1.165 3 L CA 0.000 54.835 54.840 -0.008 0.000 0.813 3 L CB 0.000 42.060 42.059 0.002 0.000 0.961 6 V N 1.018 120.837 119.914 -0.159 0.000 2.932 6 V HA 0.507 4.627 4.120 0.001 0.000 0.307 6 V C -1.747 174.110 176.094 -0.395 0.000 1.147 6 V CA -0.397 61.762 62.300 -0.235 0.000 0.951 6 V CB 2.006 33.624 31.823 -0.340 0.000 1.031 6 V HN 0.629 nan 8.190 nan 0.000 0.426 7 H N 4.274 123.227 119.070 -0.194 0.000 2.541 7 H HA 0.654 5.210 4.556 0.000 0.000 0.316 7 H C -0.448 174.751 175.328 -0.214 0.000 1.043 7 H CA -0.393 55.482 56.048 -0.289 0.000 1.232 7 H CB 1.769 31.146 29.762 -0.640 0.000 1.406 7 H HN 0.514 nan 8.280 nan 0.000 0.469 8 V N 5.581 125.429 119.914 -0.109 0.000 2.334 8 V HA 0.131 4.251 4.120 0.001 0.000 0.281 8 V C 0.295 176.410 176.094 0.035 0.000 1.016 8 V CA -0.775 61.491 62.300 -0.058 0.000 0.832 8 V CB 0.751 32.507 31.823 -0.112 0.000 0.999 8 V HN 0.659 nan 8.190 nan 0.000 0.439 9 L N 5.365 126.632 121.223 0.073 0.000 2.578 9 L HA 0.142 4.482 4.340 0.001 0.000 0.279 9 L C -0.444 176.550 176.870 0.206 0.000 1.227 9 L CA 0.876 55.791 54.840 0.127 0.000 0.900 9 L CB -0.059 42.098 42.059 0.163 0.000 1.144 9 L HN 0.629 nan 8.230 nan 0.000 0.496 10 F N 2.258 122.217 119.950 0.014 0.000 2.573 10 F HA 0.277 4.805 4.527 0.001 0.000 0.316 10 F C 0.533 176.347 175.800 0.022 0.000 1.148 10 F CA -0.394 57.619 58.000 0.022 0.000 0.940 10 F CB 1.867 40.908 39.000 0.068 0.000 1.214 10 F HN 0.428 nan 8.300 nan 0.000 0.448 11 S N 2.571 117.920 115.700 -0.585 0.000 2.505 11 S HA 0.428 4.899 4.470 0.001 0.000 0.216 11 S C 1.355 175.581 174.600 -0.624 0.000 1.018 11 S CA 0.467 58.397 58.200 -0.451 0.000 0.911 11 S CB 0.547 63.545 63.200 -0.336 0.000 0.818 11 S HN 1.965 nan 8.310 nan 0.000 0.497 12 G N 0.711 108.771 108.800 -1.233 0.000 2.194 12 G HA2 -0.092 3.868 3.960 0.001 0.000 0.236 12 G HA3 -0.092 3.868 3.960 0.001 0.000 0.236 12 G C 0.548 175.142 174.900 -0.508 0.000 0.987 12 G CA -0.098 44.481 45.100 -0.868 0.000 0.635 12 G HN 1.090 nan 8.290 nan 0.000 0.520 13 G N 0.295 108.832 108.800 -0.438 0.000 2.667 13 G HA2 0.472 4.433 3.960 0.001 0.000 0.250 13 G HA3 0.472 4.433 3.960 0.001 0.000 0.250 13 G C 1.083 175.816 174.900 -0.278 0.000 1.212 13 G CA 0.572 45.502 45.100 -0.283 0.000 0.874 13 G HN 0.854 nan 8.290 nan 0.000 0.561 14 K N -0.390 119.878 120.400 -0.220 0.000 2.097 14 K HA -0.097 4.223 4.320 0.001 0.000 0.206 14 K C 1.121 177.663 176.600 -0.096 0.000 1.049 14 K CA 1.580 57.732 56.287 -0.226 0.000 0.933 14 K CB -0.071 32.368 32.500 -0.102 0.000 0.717 14 K HN 0.377 nan 8.250 nan 0.000 0.442 15 D N 1.440 121.792 120.400 -0.080 0.000 2.077 15 D HA -0.150 4.490 4.640 0.001 0.000 0.193 15 D C 2.108 178.381 176.300 -0.044 0.000 0.989 15 D CA 1.442 55.413 54.000 -0.048 0.000 0.831 15 D CB -0.508 40.261 40.800 -0.051 0.000 0.979 15 D HN 0.233 nan 8.370 nan 0.000 0.449 16 S N 0.202 115.849 115.700 -0.089 0.000 2.389 16 S HA -0.206 4.264 4.470 0.001 0.000 0.231 16 S C 2.129 176.801 174.600 0.121 0.000 1.052 16 S CA 1.962 60.129 58.200 -0.056 0.000 1.053 16 S CB -0.177 62.854 63.200 -0.282 0.000 0.886 16 S HN 0.132 nan 8.310 nan 0.000 0.456 17 S N 1.221 116.968 115.700 0.078 0.000 2.368 17 S HA 0.060 4.531 4.470 0.001 0.000 0.224 17 S C 1.786 176.528 174.600 0.237 0.000 1.029 17 S CA 1.198 59.533 58.200 0.224 0.000 0.988 17 S CB -0.445 62.635 63.200 -0.201 0.000 0.838 17 S HN 0.473 nan 8.310 nan 0.000 0.462 18 L N 1.840 123.165 121.223 0.170 0.000 2.079 18 L HA -0.166 4.175 4.340 0.001 0.000 0.210 18 L C 2.828 179.658 176.870 -0.067 0.000 1.081 18 L CA 1.519 56.379 54.840 0.033 0.000 0.752 18 L CB -0.886 41.144 42.059 -0.049 0.000 0.896 18 L HN 0.471 nan 8.230 nan 0.000 0.433 19 S N 0.066 115.749 115.700 -0.029 0.000 2.356 19 S HA -0.198 4.272 4.470 0.001 0.000 0.223 19 S C 2.201 176.760 174.600 -0.069 0.000 1.032 19 S CA 0.879 59.042 58.200 -0.062 0.000 1.005 19 S CB -0.538 62.640 63.200 -0.036 0.000 0.867 19 S HN 0.359 nan 8.310 nan 0.000 0.449 20 A N 2.007 124.819 122.820 -0.015 0.000 1.849 20 A HA -0.060 4.261 4.320 0.001 0.000 0.217 20 A C 2.506 180.030 177.584 -0.101 0.000 1.202 20 A CA 2.219 54.169 52.037 -0.146 0.000 0.629 20 A CB -1.538 17.423 19.000 -0.064 0.000 0.834 20 A HN 0.534 nan 8.150 nan 0.000 0.447 21 V N 0.202 120.168 119.914 0.087 0.000 2.324 21 V HA -0.323 3.797 4.120 0.001 0.000 0.250 21 V C 2.446 178.503 176.094 -0.061 0.000 1.060 21 V CA 2.249 64.586 62.300 0.062 0.000 1.042 21 V CB -0.775 30.964 31.823 -0.139 0.000 0.650 21 V HN 0.572 nan 8.190 nan 0.000 0.450 22 I N -1.000 119.493 120.570 -0.128 0.000 2.179 22 I HA -0.217 3.953 4.170 0.001 0.000 0.242 22 I C 2.368 178.474 176.117 -0.019 0.000 1.088 22 I CA 1.067 62.307 61.300 -0.100 0.000 1.357 22 I CB -0.409 37.504 38.000 -0.145 0.000 1.051 22 I HN 0.249 nan 8.210 nan 0.000 0.409 23 L N 1.039 122.233 121.223 -0.048 0.000 2.013 23 L HA -0.266 4.074 4.340 0.001 0.000 0.212 23 L C 2.478 179.410 176.870 0.103 0.000 1.073 23 L CA 1.862 56.707 54.840 0.008 0.000 0.753 23 L CB -1.242 40.714 42.059 -0.171 0.000 0.890 23 L HN 0.260 nan 8.230 nan 0.000 0.432 24 K N -0.735 119.670 120.400 0.007 0.000 2.097 24 K HA -0.180 4.140 4.320 0.001 0.000 0.206 24 K C 2.056 178.708 176.600 0.087 0.000 1.049 24 K CA 0.994 57.321 56.287 0.065 0.000 0.933 24 K CB 0.138 32.745 32.500 0.179 0.000 0.717 24 K HN 0.067 nan 8.250 nan 0.000 0.442 25 K N 0.798 121.243 120.400 0.074 0.000 2.103 25 K HA -0.124 4.196 4.320 0.001 0.000 0.207 25 K C 1.886 178.518 176.600 0.055 0.000 1.048 25 K CA 1.178 57.505 56.287 0.067 0.000 0.930 25 K CB -0.254 32.281 32.500 0.058 0.000 0.716 25 K HN 0.304 nan 8.250 nan 0.000 0.444 26 L N -0.228 121.040 121.223 0.075 0.000 2.599 26 L HA 0.068 4.409 4.340 0.001 0.000 0.230 26 L C 1.091 177.907 176.870 -0.090 0.000 1.141 26 L CA 0.493 55.358 54.840 0.043 0.000 0.877 26 L CB -0.299 41.850 42.059 0.150 0.000 1.009 26 L HN 0.396 nan 8.230 nan 0.000 0.447 27 G N -1.582 107.183 108.800 -0.059 0.000 2.159 27 G HA2 -0.280 3.680 3.960 0.001 0.000 0.227 27 G HA3 -0.280 3.680 3.960 0.001 0.000 0.227 27 G C -0.070 174.725 174.900 -0.174 0.000 0.986 27 G CA -0.577 44.446 45.100 -0.129 0.000 0.651 27 G HN 0.219 nan 8.290 nan 0.000 0.523 28 Y N 0.324 120.604 120.300 -0.033 0.000 2.301 28 Y HA 0.564 5.115 4.550 0.000 0.000 0.325 28 Y C 0.741 176.598 175.900 -0.071 0.000 1.203 28 Y CA -0.821 57.248 58.100 -0.052 0.000 1.255 28 Y CB 0.876 39.289 38.460 -0.078 0.000 1.232 28 Y HN 0.091 nan 8.280 nan 0.000 0.501 29 N N 4.067 122.840 118.700 0.122 0.000 2.469 29 N HA 0.271 5.011 4.740 0.001 0.000 0.239 29 N C -3.002 172.484 175.510 -0.039 0.000 1.053 29 N CA -2.301 50.766 53.050 0.029 0.000 0.937 29 N CB 0.531 39.067 38.487 0.081 0.000 1.163 29 N HN 0.170 nan 8.380 nan 0.000 0.509 30 P HA 0.185 nan 4.420 nan 0.000 0.282 30 P C -1.125 175.908 177.300 -0.445 0.000 1.262 30 P CA -0.116 62.741 63.100 -0.404 0.000 0.773 30 P CB 0.379 31.608 31.700 -0.785 0.000 0.879 31 H N 2.802 121.608 119.070 -0.440 0.000 2.690 31 H HA 0.286 4.843 4.556 0.000 0.000 0.280 31 H C -0.172 174.977 175.328 -0.299 0.000 1.138 31 H CA -0.656 55.182 56.048 -0.349 0.000 1.241 31 H CB -0.108 29.401 29.762 -0.421 0.000 1.394 31 H HN 0.192 nan 8.280 nan 0.000 0.489 32 L N 4.224 125.315 121.223 -0.219 0.000 2.455 32 L HA 0.114 4.455 4.340 0.001 0.000 0.272 32 L C 0.238 177.015 176.870 -0.154 0.000 1.174 32 L CA 0.038 54.762 54.840 -0.193 0.000 0.869 32 L CB -0.488 41.362 42.059 -0.349 0.000 1.130 32 L HN 0.590 nan 8.230 nan 0.000 0.474 33 I N -0.529 119.991 120.570 -0.084 0.000 2.582 33 I HA 0.703 4.873 4.170 0.001 0.000 0.292 33 I C -0.381 175.738 176.117 0.004 0.000 1.066 33 I CA -0.241 60.956 61.300 -0.171 0.000 1.053 33 I CB 2.407 40.303 38.000 -0.173 0.000 1.241 33 I HN 0.369 nan 8.210 nan 0.000 0.421 34 T N 6.921 121.451 114.554 -0.039 0.000 2.809 34 T HA 0.546 4.896 4.350 0.001 0.000 0.284 34 T C -0.026 174.659 174.700 -0.025 0.000 0.992 34 T CA -0.327 61.825 62.100 0.087 0.000 0.957 34 T CB 0.952 69.990 68.868 0.283 0.000 0.942 34 T HN 0.400 nan 8.240 nan 0.000 0.439 35 I N 3.890 124.448 120.570 -0.021 0.000 2.648 35 I HA 0.168 4.339 4.170 0.001 0.000 0.284 35 I C 0.839 176.847 176.117 -0.182 0.000 1.153 35 I CA -0.067 61.141 61.300 -0.153 0.000 1.426 35 I CB -0.037 37.876 38.000 -0.144 0.000 1.381 35 I HN 0.652 nan 8.210 nan 0.000 0.571 36 N N 4.519 123.031 118.700 -0.315 0.000 2.238 36 N HA 0.343 5.084 4.740 0.001 0.000 0.302 36 N C -0.696 174.611 175.510 -0.339 0.000 1.072 36 N CA -0.391 52.540 53.050 -0.198 0.000 0.792 36 N CB 1.679 40.120 38.487 -0.076 0.000 1.425 36 N HN 0.284 nan 8.380 nan 0.000 0.478 37 F N 0.665 120.660 119.950 0.076 0.000 2.654 37 F HA 0.326 4.854 4.527 0.001 0.000 0.303 37 F C 1.692 177.519 175.800 0.046 0.000 1.099 37 F CA 0.108 58.139 58.000 0.052 0.000 1.270 37 F CB 0.695 39.728 39.000 0.055 0.000 1.024 37 F HN 0.812 nan 8.300 nan 0.000 0.548 38 G N 0.142 109.047 108.800 0.174 0.000 2.184 38 G HA2 -0.313 3.647 3.960 0.001 0.000 0.264 38 G HA3 -0.313 3.647 3.960 0.001 0.000 0.264 38 G C 0.979 175.946 174.900 0.110 0.000 0.975 38 G CA 0.586 45.759 45.100 0.122 0.000 0.642 38 G HN 0.228 nan 8.290 nan 0.000 0.536 39 V N 1.021 121.013 119.914 0.130 0.000 2.231 39 V HA 0.284 4.405 4.120 0.001 0.000 0.240 39 V C 1.583 177.640 176.094 -0.060 0.000 1.039 39 V CA 2.153 64.489 62.300 0.059 0.000 0.998 39 V CB -0.318 31.558 31.823 0.089 0.000 0.639 39 V HN 0.846 nan 8.190 nan 0.000 0.451 40 I N -2.874 117.656 120.570 -0.067 0.000 2.969 40 I HA 0.483 4.653 4.170 0.001 0.000 0.307 40 I C -2.691 173.421 176.117 -0.009 0.000 1.149 40 I CA -2.403 58.823 61.300 -0.123 0.000 1.008 40 I CB 2.378 40.189 38.000 -0.315 0.000 1.232 40 I HN -0.001 nan 8.210 nan 0.000 0.435 41 P HA 0.034 nan 4.420 nan 0.000 0.237 41 P C 0.781 177.823 177.300 -0.430 0.000 1.723 41 P CA -0.019 62.949 63.100 -0.220 0.000 0.882 41 P CB -0.286 31.237 31.700 -0.295 0.000 1.810 42 S N -0.592 115.029 115.700 -0.132 0.000 2.584 42 S HA -0.184 4.287 4.470 0.001 0.000 0.240 42 S C 1.509 176.057 174.600 -0.088 0.000 0.975 42 S CA 0.187 58.326 58.200 -0.101 0.000 0.949 42 S CB -1.385 61.815 63.200 0.000 0.000 0.761 42 S HN 0.391 nan 8.310 nan 0.000 0.536 43 Y N 1.493 121.802 120.300 0.016 0.000 2.546 43 Y HA 0.364 4.914 4.550 0.001 0.000 0.287 43 Y C 1.878 177.786 175.900 0.014 0.000 1.158 43 Y CA -0.112 58.008 58.100 0.035 0.000 1.307 43 Y CB -0.496 38.017 38.460 0.087 0.000 1.036 43 Y HN 0.301 nan 8.280 nan 0.000 0.532 44 K N 1.748 121.909 120.400 -0.399 0.000 2.074 44 K HA -0.216 4.104 4.320 0.001 0.000 0.209 44 K C 1.910 178.454 176.600 -0.092 0.000 1.048 44 K CA 1.952 58.097 56.287 -0.236 0.000 0.926 44 K CB -0.720 31.612 32.500 -0.279 0.000 0.713 44 K HN 0.499 nan 8.250 nan 0.000 0.444 45 L N 0.480 121.646 121.223 -0.095 0.000 1.989 45 L HA -0.133 4.208 4.340 0.001 0.000 0.211 45 L C 2.414 179.237 176.870 -0.078 0.000 1.071 45 L CA 2.280 57.069 54.840 -0.086 0.000 0.749 45 L CB -1.251 40.748 42.059 -0.100 0.000 0.890 45 L HN 0.485 nan 8.230 nan 0.000 0.431 46 A N -0.494 122.287 122.820 -0.066 0.000 1.940 46 A HA -0.262 4.059 4.320 0.001 0.000 0.219 46 A C 2.072 179.581 177.584 -0.125 0.000 1.176 46 A CA 1.821 53.833 52.037 -0.042 0.000 0.631 46 A CB -0.542 18.495 19.000 0.063 0.000 0.814 46 A HN 0.609 nan 8.150 nan 0.000 0.446 47 E N -0.393 119.679 120.200 -0.213 0.000 2.023 47 E HA -0.225 4.126 4.350 0.001 0.000 0.196 47 E C 2.058 178.581 176.600 -0.129 0.000 1.003 47 E CA 1.532 57.767 56.400 -0.276 0.000 0.809 47 E CB -0.221 29.471 29.700 -0.012 0.000 0.755 47 E HN 0.761 nan 8.360 nan 0.000 0.449 48 E N -0.110 120.051 120.200 -0.065 0.000 2.097 48 E HA -0.191 4.160 4.350 0.001 0.000 0.196 48 E C 2.131 178.710 176.600 -0.035 0.000 1.000 48 E CA 1.700 58.073 56.400 -0.044 0.000 0.804 48 E CB -0.169 29.505 29.700 -0.043 0.000 0.740 48 E HN 0.201 nan 8.360 nan 0.000 0.454 49 T N 0.818 115.364 114.554 -0.013 0.000 2.821 49 T HA -0.122 4.228 4.350 0.001 0.000 0.267 49 T C 2.017 176.753 174.700 0.059 0.000 1.046 49 T CA 1.119 63.240 62.100 0.036 0.000 1.139 49 T CB -0.213 68.705 68.868 0.083 0.000 0.871 49 T HN 0.279 nan 8.240 nan 0.000 0.454 50 A N 1.976 124.818 122.820 0.037 0.000 1.902 50 A HA -0.124 4.197 4.320 0.001 0.000 0.217 50 A C 2.322 179.862 177.584 -0.073 0.000 1.181 50 A CA 1.219 53.215 52.037 -0.068 0.000 0.623 50 A CB -0.332 18.590 19.000 -0.130 0.000 0.818 50 A HN 0.204 nan 8.150 nan 0.000 0.443 51 K N -0.080 120.286 120.400 -0.057 0.000 2.009 51 K HA -0.121 4.199 4.320 0.001 0.000 0.210 51 K C 1.867 178.421 176.600 -0.077 0.000 1.049 51 K CA 1.622 57.875 56.287 -0.056 0.000 0.929 51 K CB -0.707 31.771 32.500 -0.036 0.000 0.714 51 K HN 0.621 nan 8.250 nan 0.000 0.440 52 I N 0.868 121.401 120.570 -0.062 0.000 2.208 52 I HA -0.284 3.887 4.170 0.001 0.000 0.245 52 I C 1.874 177.933 176.117 -0.096 0.000 1.097 52 I CA 0.870 62.135 61.300 -0.059 0.000 1.363 52 I CB -0.243 37.736 38.000 -0.034 0.000 1.051 52 I HN 0.014 nan 8.210 nan 0.000 0.413 53 L N 0.559 121.697 121.223 -0.141 0.000 2.376 53 L HA 0.059 4.399 4.340 0.001 0.000 0.219 53 L C 1.704 178.211 176.870 -0.605 0.000 1.133 53 L CA 1.159 55.814 54.840 -0.309 0.000 0.816 53 L CB -1.439 40.457 42.059 -0.272 0.000 0.933 53 L HN 0.446 nan 8.230 nan 0.000 0.449 54 G N -1.393 107.175 108.800 -0.387 0.000 2.198 54 G HA2 -0.302 3.659 3.960 0.001 0.000 0.257 54 G HA3 -0.302 3.659 3.960 0.001 0.000 0.257 54 G C 0.034 174.717 174.900 -0.360 0.000 1.042 54 G CA -0.104 44.789 45.100 -0.345 0.000 0.791 54 G HN 0.123 nan 8.290 nan 0.000 0.502 55 F N 0.254 120.132 119.950 -0.119 0.000 2.458 55 F HA 0.565 5.092 4.527 0.000 0.000 0.330 55 F C 0.996 176.702 175.800 -0.157 0.000 1.082 55 F CA -1.675 56.221 58.000 -0.172 0.000 0.995 55 F CB 1.244 40.093 39.000 -0.251 0.000 1.170 55 F HN -0.027 nan 8.300 nan 0.000 0.478 56 K N 1.322 121.740 120.400 0.030 0.000 2.448 56 K HA 0.162 4.482 4.320 0.001 0.000 0.278 56 K C -0.855 175.752 176.600 0.011 0.000 1.009 56 K CA 0.320 56.583 56.287 -0.040 0.000 0.995 56 K CB 0.196 32.581 32.500 -0.192 0.000 0.917 56 K HN 0.627 nan 8.250 nan 0.000 0.481 57 H N 1.171 120.214 119.070 -0.045 0.000 2.768 57 H HA 0.453 5.009 4.556 0.000 0.000 0.371 57 H C -1.486 173.843 175.328 0.001 0.000 1.151 57 H CA -0.894 55.136 56.048 -0.031 0.000 1.165 57 H CB 1.586 31.343 29.762 -0.008 0.000 1.722 57 H HN 0.501 nan 8.280 nan 0.000 0.543 58 K N 3.460 123.496 120.400 -0.607 0.000 2.498 58 K HA 0.499 4.819 4.320 0.001 0.000 0.254 58 K C -1.697 174.598 176.600 -0.508 0.000 0.933 58 K CA -0.973 55.097 56.287 -0.361 0.000 0.806 58 K CB 2.031 34.431 32.500 -0.166 0.000 1.301 58 K HN 0.395 nan 8.250 nan 0.000 0.432 59 V N 4.153 123.882 119.914 -0.309 0.000 2.435 59 V HA 0.611 4.732 4.120 0.001 0.000 0.290 59 V C -0.760 175.194 176.094 -0.234 0.000 1.030 59 V CA -0.492 61.622 62.300 -0.309 0.000 0.881 59 V CB 1.032 32.554 31.823 -0.502 0.000 0.983 59 V HN 0.727 nan 8.190 nan 0.000 0.445 60 I N 5.242 125.692 120.570 -0.200 0.000 2.339 60 I HA 0.359 4.529 4.170 0.001 0.000 0.290 60 I C 0.223 176.225 176.117 -0.192 0.000 0.994 60 I CA -0.260 60.947 61.300 -0.154 0.000 1.191 60 I CB 1.919 39.854 38.000 -0.108 0.000 1.343 60 I HN 0.660 nan 8.210 nan 0.000 0.458 61 T N 7.105 121.563 114.554 -0.159 0.000 2.743 61 T HA 0.491 4.841 4.350 0.001 0.000 0.293 61 T C -0.165 174.451 174.700 -0.140 0.000 0.945 61 T CA -0.378 61.628 62.100 -0.157 0.000 1.030 61 T CB 0.977 69.787 68.868 -0.095 0.000 0.912 61 T HN 0.108 nan 8.240 nan 0.000 0.483 62 L N 2.225 123.328 121.223 -0.200 0.000 2.304 62 L HA 0.471 4.811 4.340 0.001 0.000 0.268 62 L C 0.475 177.399 176.870 0.090 0.000 1.010 62 L CA -0.907 53.876 54.840 -0.096 0.000 0.813 62 L CB 1.218 43.163 42.059 -0.190 0.000 1.315 62 L HN 0.569 nan 8.230 nan 0.000 0.445 63 D N 0.878 121.358 120.400 0.134 0.000 2.458 63 D HA -0.044 4.597 4.640 0.001 0.000 0.243 63 D C 1.068 177.524 176.300 0.260 0.000 1.146 63 D CA 0.192 54.284 54.000 0.154 0.000 0.877 63 D CB 0.922 41.780 40.800 0.097 0.000 1.176 63 D HN 0.455 nan 8.370 nan 0.000 0.461 64 R N 3.400 124.017 120.500 0.196 0.000 2.293 64 R HA -0.174 4.166 4.340 0.001 0.000 0.219 64 R C 1.705 178.032 176.300 0.046 0.000 1.091 64 R CA 1.371 57.565 56.100 0.158 0.000 1.004 64 R CB 0.098 30.469 30.300 0.118 0.000 0.865 64 R HN 0.417 nan 8.270 nan 0.000 0.469 65 K N -0.268 120.167 120.400 0.058 0.000 2.283 65 K HA -0.066 4.254 4.320 0.001 0.000 0.202 65 K C 1.715 178.324 176.600 0.016 0.000 1.048 65 K CA 1.326 57.630 56.287 0.028 0.000 0.948 65 K CB -0.237 32.288 32.500 0.041 0.000 0.742 65 K HN 0.181 nan 8.250 nan 0.000 0.458 66 I N 1.846 122.427 120.570 0.018 0.000 2.179 66 I HA -0.265 3.905 4.170 0.001 0.000 0.242 66 I C 2.284 178.308 176.117 -0.155 0.000 1.088 66 I CA 1.280 62.583 61.300 0.005 0.000 1.357 66 I CB -0.338 37.673 38.000 0.018 0.000 1.051 66 I HN 0.146 nan 8.210 nan 0.000 0.409 67 V N -2.257 117.382 119.914 -0.458 0.000 2.591 67 V HA -0.068 4.052 4.120 0.001 0.000 0.249 67 V C 2.234 178.230 176.094 -0.164 0.000 1.053 67 V CA 1.048 63.091 62.300 -0.427 0.000 1.068 67 V CB -0.767 30.687 31.823 -0.616 0.000 0.689 67 V HN 0.290 nan 8.190 nan 0.000 0.462 68 E N 1.494 121.631 120.200 -0.105 0.000 2.097 68 E HA -0.272 4.079 4.350 0.001 0.000 0.196 68 E C 2.132 178.696 176.600 -0.059 0.000 1.000 68 E CA 2.133 58.502 56.400 -0.052 0.000 0.804 68 E CB -0.216 29.468 29.700 -0.026 0.000 0.740 68 E HN 0.776 nan 8.360 nan 0.000 0.454 69 K N 0.482 120.842 120.400 -0.065 0.000 2.103 69 K HA -0.006 4.315 4.320 0.001 0.000 0.204 69 K C 2.091 178.614 176.600 -0.129 0.000 1.052 69 K CA 0.978 57.191 56.287 -0.123 0.000 0.945 69 K CB -0.036 32.345 32.500 -0.199 0.000 0.722 69 K HN 0.046 nan 8.250 nan 0.000 0.443 70 A N 1.180 123.972 122.820 -0.048 0.000 1.933 70 A HA -0.115 4.205 4.320 0.001 0.000 0.218 70 A C 2.326 179.890 177.584 -0.034 0.000 1.175 70 A CA 1.825 53.855 52.037 -0.011 0.000 0.628 70 A CB -0.814 18.192 19.000 0.010 0.000 0.814 70 A HN 0.483 nan 8.150 nan 0.000 0.444 71 A N 0.110 122.908 122.820 -0.037 0.000 1.877 71 A HA -0.058 4.262 4.320 0.001 0.000 0.216 71 A C 1.084 178.626 177.584 -0.070 0.000 1.186 71 A CA 1.278 53.297 52.037 -0.030 0.000 0.620 71 A CB -0.602 18.392 19.000 -0.010 0.000 0.822 71 A HN 0.505 nan 8.150 nan 0.000 0.443 75 I N 2.717 123.102 120.570 -0.307 0.000 2.502 75 I HA -0.225 3.945 4.170 0.001 0.000 0.258 75 I C 2.235 178.241 176.117 -0.185 0.000 1.172 75 I CA 2.134 63.279 61.300 -0.259 0.000 1.430 75 I CB -0.840 37.081 38.000 -0.131 0.000 1.086 75 I HN 0.594 nan 8.210 nan 0.000 0.440 76 E N -0.841 119.252 120.200 -0.178 0.000 2.421 76 E HA -0.055 4.295 4.350 0.001 0.000 0.209 76 E C 1.676 178.131 176.600 -0.240 0.000 0.871 76 E CA 0.085 56.370 56.400 -0.191 0.000 1.064 76 E CB -0.288 29.281 29.700 -0.220 0.000 1.075 76 E HN 0.419 nan 8.360 nan 0.000 0.513 77 H N 0.809 119.792 119.070 -0.145 0.000 2.497 77 H HA 0.174 4.731 4.556 0.001 0.000 0.282 77 H C 0.582 175.880 175.328 -0.049 0.000 1.003 77 H CA 1.092 57.070 56.048 -0.117 0.000 1.307 77 H CB 0.502 30.096 29.762 -0.280 0.000 1.437 77 H HN -0.033 nan 8.280 nan 0.000 0.544 78 K N -1.096 119.272 120.400 -0.053 0.000 3.517 78 K HA -0.278 4.043 4.320 0.001 0.000 0.320 78 K C -0.058 176.569 176.600 0.046 0.000 0.769 78 K CA 1.966 58.228 56.287 -0.042 0.000 1.397 78 K CB -1.960 30.606 32.500 0.109 0.000 1.376 78 K HN 0.597 nan 8.250 nan 0.000 0.456 79 Y N 0.566 120.849 120.300 -0.029 0.000 2.352 79 Y HA 0.511 5.061 4.550 0.001 0.000 0.326 79 Y C -1.572 174.271 175.900 -0.094 0.000 1.166 79 Y CA -2.087 55.976 58.100 -0.062 0.000 1.182 79 Y CB 1.122 39.570 38.460 -0.020 0.000 1.216 79 Y HN -0.225 nan 8.280 nan 0.000 0.474 80 P HA 0.022 nan 4.420 nan 0.000 0.231 80 P C 1.465 178.641 177.300 -0.207 0.000 1.168 80 P CA 1.376 64.353 63.100 -0.206 0.000 0.779 80 P CB 0.027 31.686 31.700 -0.067 0.000 0.844 81 G N 2.364 110.999 108.800 -0.275 0.000 2.672 81 G HA2 -0.250 3.711 3.960 0.001 0.000 0.218 81 G HA3 -0.250 3.711 3.960 0.001 0.000 0.218 81 G C -0.737 174.038 174.900 -0.210 0.000 1.238 81 G CA 1.411 46.433 45.100 -0.130 0.000 0.791 81 G HN 0.260 nan 8.290 nan 0.000 0.606 82 P HA -0.057 nan 4.420 nan 0.000 0.216 82 P C 2.173 179.369 177.300 -0.173 0.000 1.150 82 P CA 2.130 65.005 63.100 -0.375 0.000 0.843 82 P CB -0.218 30.975 31.700 -0.845 0.000 0.787 83 A N -0.520 122.199 122.820 -0.169 0.000 1.902 83 A HA -0.168 4.153 4.320 0.001 0.000 0.217 83 A C 2.120 179.753 177.584 0.081 0.000 1.181 83 A CA 1.429 53.461 52.037 -0.009 0.000 0.623 83 A CB -1.452 17.539 19.000 -0.015 0.000 0.818 83 A HN 0.029 nan 8.150 nan 0.000 0.443 84 I N -0.288 120.331 120.570 0.082 0.000 2.202 84 I HA -0.202 3.968 4.170 0.001 0.000 0.242 84 I C 2.648 178.845 176.117 0.133 0.000 1.091 84 I CA 1.201 62.596 61.300 0.157 0.000 1.368 84 I CB -1.508 36.607 38.000 0.192 0.000 1.058 84 I HN 0.353 nan 8.210 nan 0.000 0.410 85 Q N 0.237 120.092 119.800 0.092 0.000 2.014 85 Q HA -0.275 4.065 4.340 0.001 0.000 0.207 85 Q C 2.284 178.333 176.000 0.081 0.000 0.993 85 Q CA 2.095 57.955 55.803 0.095 0.000 0.850 85 Q CB -1.009 27.765 28.738 0.061 0.000 0.916 85 Q HN 0.613 nan 8.270 nan 0.000 0.417 86 Y N 0.914 121.200 120.300 -0.022 0.000 2.128 86 Y HA -0.239 4.312 4.550 0.001 0.000 0.284 86 Y C 2.147 178.011 175.900 -0.060 0.000 1.154 86 Y CA 1.641 59.715 58.100 -0.043 0.000 1.149 86 Y CB -0.400 38.022 38.460 -0.065 0.000 0.976 86 Y HN -0.098 nan 8.280 nan 0.000 0.505 87 V N 0.164 119.865 119.914 -0.356 0.000 2.261 87 V HA -0.318 3.802 4.120 0.001 0.000 0.246 87 V C 2.298 178.129 176.094 -0.440 0.000 1.047 87 V CA 2.443 64.417 62.300 -0.543 0.000 1.015 87 V CB -1.107 30.392 31.823 -0.542 0.000 0.642 87 V HN 0.539 nan 8.190 nan 0.000 0.446 88 H N 0.565 119.464 119.070 -0.285 0.000 2.352 88 H HA -0.149 4.407 4.556 0.001 0.000 0.299 88 H C 2.287 177.570 175.328 -0.075 0.000 1.097 88 H CA 2.047 58.076 56.048 -0.031 0.000 1.311 88 H CB -0.054 29.830 29.762 0.204 0.000 1.377 88 H HN 0.317 nan 8.280 nan 0.000 0.504 89 K N -0.941 119.411 120.400 -0.080 0.000 2.063 89 K HA -0.128 4.192 4.320 0.001 0.000 0.208 89 K C 2.127 178.586 176.600 -0.234 0.000 1.048 89 K CA 1.853 58.051 56.287 -0.148 0.000 0.928 89 K CB -0.061 32.385 32.500 -0.089 0.000 0.713 89 K HN 0.337 nan 8.250 nan 0.000 0.442 90 T N 0.861 115.211 114.554 -0.339 0.000 2.812 90 T HA -0.076 4.274 4.350 0.001 0.000 0.264 90 T C 2.030 176.597 174.700 -0.222 0.000 1.042 90 T CA 0.930 62.836 62.100 -0.324 0.000 1.140 90 T CB -0.130 68.415 68.868 -0.538 0.000 0.870 90 T HN -0.064 nan 8.240 nan 0.000 0.445 91 V N 1.801 121.577 119.914 -0.230 0.000 2.287 91 V HA -0.169 3.951 4.120 0.001 0.000 0.248 91 V C 2.517 178.509 176.094 -0.170 0.000 1.053 91 V CA 1.600 63.802 62.300 -0.163 0.000 1.027 91 V CB -0.744 31.009 31.823 -0.117 0.000 0.646 91 V HN 0.431 nan 8.190 nan 0.000 0.447 92 L N -0.437 120.635 121.223 -0.251 0.000 2.012 92 L HA -0.192 4.148 4.340 0.001 0.000 0.210 92 L C 2.792 179.572 176.870 -0.151 0.000 1.073 92 L CA 1.554 56.263 54.840 -0.218 0.000 0.748 92 L CB -0.721 41.150 42.059 -0.314 0.000 0.891 92 L HN 0.354 nan 8.230 nan 0.000 0.431 93 E N 0.244 120.355 120.200 -0.148 0.000 2.058 93 E HA -0.223 4.128 4.350 0.001 0.000 0.194 93 E C 2.252 178.800 176.600 -0.086 0.000 0.997 93 E CA 1.456 57.790 56.400 -0.110 0.000 0.801 93 E CB -0.256 29.384 29.700 -0.100 0.000 0.746 93 E HN 0.549 nan 8.360 nan 0.000 0.450 94 I N 0.762 121.281 120.570 -0.085 0.000 2.202 94 I HA -0.248 3.923 4.170 0.001 0.000 0.242 94 I C 2.299 178.382 176.117 -0.057 0.000 1.091 94 I CA 0.710 61.969 61.300 -0.068 0.000 1.368 94 I CB -0.226 37.736 38.000 -0.063 0.000 1.058 94 I HN 0.093 nan 8.210 nan 0.000 0.410 95 L N 0.668 121.872 121.223 -0.032 0.000 2.201 95 L HA -0.107 4.233 4.340 0.001 0.000 0.212 95 L C 2.711 179.608 176.870 0.045 0.000 1.105 95 L CA 1.662 56.531 54.840 0.049 0.000 0.775 95 L CB -1.588 40.517 42.059 0.078 0.000 0.913 95 L HN 0.235 nan 8.230 nan 0.000 0.440 96 A N -0.796 122.016 122.820 -0.013 0.000 2.172 96 A HA -0.155 4.165 4.320 0.001 0.000 0.216 96 A C 1.756 179.306 177.584 -0.056 0.000 1.154 96 A CA 1.146 53.170 52.037 -0.021 0.000 0.701 96 A CB -0.322 18.649 19.000 -0.048 0.000 0.789 96 A HN 0.347 nan 8.150 nan 0.000 0.465 97 D N -0.656 119.692 120.400 -0.088 0.000 2.323 97 D HA -0.002 4.639 4.640 0.001 0.000 0.209 97 D C 1.488 177.677 176.300 -0.186 0.000 0.973 97 D CA 0.926 54.858 54.000 -0.114 0.000 0.874 97 D CB 0.153 40.890 40.800 -0.104 0.000 0.930 97 D HN 0.641 nan 8.370 nan 0.000 0.521 98 E N -1.206 118.821 120.200 -0.287 0.000 2.330 98 E HA 0.070 4.421 4.350 0.001 0.000 0.200 98 E C -0.380 175.753 176.600 -0.778 0.000 0.922 98 E CA 0.171 56.215 56.400 -0.594 0.000 0.935 98 E CB 0.636 29.814 29.700 -0.871 0.000 0.917 98 E HN 0.176 nan 8.360 nan 0.000 0.491 99 Y N -0.145 120.049 120.300 -0.176 0.000 2.361 99 Y HA 0.205 4.756 4.550 0.000 0.000 0.337 99 Y C 0.873 176.737 175.900 -0.060 0.000 0.965 99 Y CA -0.887 57.103 58.100 -0.184 0.000 1.091 99 Y CB 1.906 40.162 38.460 -0.340 0.000 1.182 99 Y HN -0.097 nan 8.280 nan 0.000 0.450 100 S N 1.315 117.082 115.700 0.111 0.000 2.527 100 S HA 0.231 4.701 4.470 0.001 0.000 0.222 100 S C 0.245 174.908 174.600 0.106 0.000 0.985 100 S CA 0.371 58.619 58.200 0.080 0.000 0.921 100 S CB -0.123 63.108 63.200 0.051 0.000 0.772 100 S HN 0.551 nan 8.310 nan 0.000 0.529 101 I N 2.297 122.956 120.570 0.148 0.000 2.466 101 I HA 0.383 4.553 4.170 0.001 0.000 0.279 101 I C -1.422 174.751 176.117 0.093 0.000 1.033 101 I CA -0.730 60.630 61.300 0.100 0.000 1.123 101 I CB 1.556 39.592 38.000 0.060 0.000 1.237 101 I HN 0.083 nan 8.210 nan 0.000 0.460 102 L N 5.365 126.648 121.223 0.100 0.000 2.307 102 L HA 0.806 5.146 4.340 0.001 0.000 0.284 102 L C 0.106 177.015 176.870 0.064 0.000 1.023 102 L CA -0.411 54.497 54.840 0.113 0.000 0.810 102 L CB 1.616 43.790 42.059 0.192 0.000 1.231 102 L HN 0.660 nan 8.230 nan 0.000 0.423 103 A N 2.518 125.334 122.820 -0.007 0.000 2.413 103 A HA 0.883 5.204 4.320 0.001 0.000 0.307 103 A C -1.218 176.370 177.584 0.006 0.000 1.087 103 A CA -0.401 51.581 52.037 -0.091 0.000 0.750 103 A CB 1.676 20.571 19.000 -0.174 0.000 1.296 103 A HN 0.722 nan 8.150 nan 0.000 0.423 104 D N -1.053 119.342 120.400 -0.008 0.000 2.895 104 D HA 0.529 5.170 4.640 0.001 0.000 0.320 104 D C 0.358 176.674 176.300 0.028 0.000 1.249 104 D CA 0.237 54.293 54.000 0.093 0.000 0.997 104 D CB 0.582 41.556 40.800 0.291 0.000 1.430 104 D HN 0.652 nan 8.370 nan 0.000 0.558 105 G N -1.021 107.803 108.800 0.040 0.000 3.690 105 G HA2 0.237 4.197 3.960 0.001 0.000 0.283 105 G HA3 0.237 4.197 3.960 0.001 0.000 0.283 105 G C -0.027 174.868 174.900 -0.008 0.000 1.057 105 G CA -0.284 44.815 45.100 -0.001 0.000 0.821 105 G HN 0.417 nan 8.290 nan 0.000 0.526 106 T N 1.819 116.376 114.554 0.005 0.000 2.946 106 T HA 0.351 4.702 4.350 0.001 0.000 0.311 106 T C 0.486 175.210 174.700 0.040 0.000 1.063 106 T CA 0.282 62.391 62.100 0.015 0.000 1.139 106 T CB 0.635 69.535 68.868 0.052 0.000 0.994 106 T HN 0.641 nan 8.240 nan 0.000 0.547 107 R N 1.956 122.490 120.500 0.058 0.000 2.799 107 R HA 0.511 4.851 4.340 0.001 0.000 0.270 107 R C 0.924 177.284 176.300 0.100 0.000 1.010 107 R CA -1.157 54.997 56.100 0.089 0.000 0.916 107 R CB 1.265 31.617 30.300 0.087 0.000 1.228 107 R HN 0.453 nan 8.270 nan 0.000 0.469 108 R N 0.022 120.593 120.500 0.118 0.000 2.119 108 R HA -0.165 4.175 4.340 0.001 0.000 0.246 108 R C 0.042 176.398 176.300 0.094 0.000 1.146 108 R CA 2.418 58.577 56.100 0.099 0.000 0.962 108 R CB -0.104 30.253 30.300 0.095 0.000 0.863 108 R HN 0.632 nan 8.270 nan 0.000 0.442 109 D N -0.088 120.382 120.400 0.115 0.000 2.340 109 D HA 0.067 4.708 4.640 0.001 0.000 0.217 109 D C -0.736 175.624 176.300 0.100 0.000 1.081 109 D CA 0.331 54.398 54.000 0.111 0.000 0.842 109 D CB 0.310 41.204 40.800 0.156 0.000 0.934 109 D HN 0.103 nan 8.370 nan 0.000 0.511 110 D N 0.482 120.938 120.400 0.094 0.000 2.373 110 D HA 0.169 4.809 4.640 0.001 0.000 0.227 110 D C 1.457 177.800 176.300 0.071 0.000 1.091 110 D CA -0.417 53.631 54.000 0.081 0.000 0.840 110 D CB 1.161 42.005 40.800 0.073 0.000 1.060 110 D HN -0.224 nan 8.370 nan 0.000 0.502 111 R N 1.128 121.670 120.500 0.070 0.000 2.152 111 R HA 0.028 4.369 4.340 0.001 0.000 0.232 111 R C 0.224 176.569 176.300 0.074 0.000 1.117 111 R CA 0.534 56.676 56.100 0.070 0.000 0.981 111 R CB 0.059 30.401 30.300 0.070 0.000 0.870 111 R HN 0.204 nan 8.270 nan 0.000 0.451 112 V N 2.759 122.718 119.914 0.074 0.000 2.711 112 V HA 0.265 4.385 4.120 0.001 0.000 0.304 112 V C -2.383 173.740 176.094 0.049 0.000 1.097 112 V CA -1.750 60.593 62.300 0.071 0.000 0.906 112 V CB 2.979 34.861 31.823 0.097 0.000 1.015 112 V HN 0.060 nan 8.190 nan 0.000 0.427 113 P HA 0.611 nan 4.420 nan 0.000 0.282 113 P C -1.444 175.850 177.300 -0.010 0.000 1.259 113 P CA -0.790 62.302 63.100 -0.014 0.000 0.826 113 P CB 1.353 32.978 31.700 -0.126 0.000 1.064 114 K N 1.558 121.995 120.400 0.063 0.000 2.575 114 K HA 0.333 4.653 4.320 0.001 0.000 0.255 114 K C -1.356 175.326 176.600 0.136 0.000 0.953 114 K CA -0.541 55.811 56.287 0.108 0.000 0.840 114 K CB 1.236 33.793 32.500 0.095 0.000 1.303 114 K HN 0.343 nan 8.250 nan 0.000 0.438 115 L N 3.799 125.131 121.223 0.181 0.000 2.349 115 L HA 0.264 4.605 4.340 0.001 0.000 0.275 115 L C 0.752 177.707 176.870 0.142 0.000 1.115 115 L CA -0.452 54.471 54.840 0.137 0.000 0.820 115 L CB 1.411 43.530 42.059 0.101 0.000 1.135 115 L HN 0.826 nan 8.230 nan 0.000 0.445 116 S N 1.700 117.464 115.700 0.108 0.000 2.608 116 S HA -0.015 4.455 4.470 0.001 0.000 0.261 116 S C 0.876 175.571 174.600 0.157 0.000 1.314 116 S CA -0.323 57.955 58.200 0.129 0.000 0.992 116 S CB 0.525 63.787 63.200 0.102 0.000 0.935 116 S HN 0.604 nan 8.310 nan 0.000 0.564 117 Y N 1.405 121.743 120.300 0.063 0.000 2.181 117 Y HA -0.154 4.397 4.550 0.001 0.000 0.288 117 Y C 2.829 178.759 175.900 0.050 0.000 1.146 117 Y CA 2.143 60.281 58.100 0.063 0.000 1.164 117 Y CB -0.584 37.908 38.460 0.052 0.000 0.982 117 Y HN 0.859 nan 8.280 nan 0.000 0.515 118 S N -0.304 115.429 115.700 0.053 0.000 2.383 118 S HA -0.208 4.263 4.470 0.001 0.000 0.227 118 S C 1.690 176.244 174.600 -0.076 0.000 1.026 118 S CA 1.495 59.670 58.200 -0.041 0.000 0.981 118 S CB -0.509 62.718 63.200 0.045 0.000 0.818 118 S HN 0.686 nan 8.310 nan 0.000 0.472 119 E N 0.728 120.908 120.200 -0.033 0.000 2.106 119 E HA -0.024 4.326 4.350 0.001 0.000 0.192 119 E C 2.034 178.576 176.600 -0.097 0.000 0.984 119 E CA 1.396 57.766 56.400 -0.050 0.000 0.806 119 E CB -0.302 29.386 29.700 -0.020 0.000 0.750 119 E HN 0.596 nan 8.360 nan 0.000 0.458 120 I N 1.138 121.651 120.570 -0.095 0.000 2.179 120 I HA -0.285 3.886 4.170 0.001 0.000 0.242 120 I C 2.493 178.517 176.117 -0.155 0.000 1.088 120 I CA 0.941 62.181 61.300 -0.100 0.000 1.357 120 I CB -0.151 37.863 38.000 0.024 0.000 1.051 120 I HN 0.103 nan 8.210 nan 0.000 0.409 121 Q N -0.097 119.539 119.800 -0.272 0.000 2.124 121 Q HA -0.182 4.158 4.340 0.001 0.000 0.202 121 Q C 2.388 178.306 176.000 -0.136 0.000 0.977 121 Q CA 1.728 57.382 55.803 -0.249 0.000 0.850 121 Q CB -0.540 27.986 28.738 -0.354 0.000 0.901 121 Q HN 0.417 nan 8.270 nan 0.000 0.429 122 S N 0.577 116.205 115.700 -0.120 0.000 2.348 122 S HA -0.095 4.375 4.470 0.001 0.000 0.221 122 S C 1.821 176.374 174.600 -0.079 0.000 1.033 122 S CA 0.646 58.797 58.200 -0.081 0.000 1.010 122 S CB -0.231 62.928 63.200 -0.068 0.000 0.891 122 S HN 0.350 nan 8.310 nan 0.000 0.442 123 L N 1.694 122.857 121.223 -0.100 0.000 2.013 123 L HA -0.039 4.302 4.340 0.001 0.000 0.212 123 L C 1.086 177.910 176.870 -0.077 0.000 1.073 123 L CA 1.795 56.569 54.840 -0.110 0.000 0.753 123 L CB -1.382 40.566 42.059 -0.185 0.000 0.890 123 L HN 0.475 nan 8.230 nan 0.000 0.432 127 K N 1.101 121.480 120.400 -0.035 0.000 2.358 127 K HA 0.168 4.489 4.320 0.001 0.000 0.200 127 K C 0.112 176.698 176.600 -0.022 0.000 1.030 127 K CA -0.001 56.266 56.287 -0.034 0.000 1.097 127 K CB 0.280 32.755 32.500 -0.041 0.000 0.862 127 K HN 0.087 nan 8.250 nan 0.000 0.534 128 N N 1.558 120.249 118.700 -0.015 0.000 2.696 128 N HA -0.211 4.530 4.740 0.001 0.000 0.256 128 N C -1.103 174.411 175.510 0.007 0.000 1.031 128 N CA 0.433 53.481 53.050 -0.004 0.000 0.730 128 N CB -1.377 37.106 38.487 -0.006 0.000 0.894 128 N HN 0.325 nan 8.380 nan 0.000 0.544 129 I N 0.234 120.813 120.570 0.016 0.000 2.969 129 I HA 0.249 4.419 4.170 0.001 0.000 0.307 129 I C -0.149 176.004 176.117 0.060 0.000 1.149 129 I CA -0.815 60.507 61.300 0.036 0.000 1.008 129 I CB 2.055 40.072 38.000 0.030 0.000 1.232 129 I HN 0.129 nan 8.210 nan 0.000 0.435 130 Q N 3.347 123.195 119.800 0.081 0.000 2.290 130 Q HA 0.309 4.649 4.340 0.001 0.000 0.259 130 Q C -1.705 174.383 176.000 0.147 0.000 0.941 130 Q CA -0.544 55.317 55.803 0.096 0.000 0.912 130 Q CB 2.310 31.092 28.738 0.073 0.000 1.244 130 Q HN 0.362 nan 8.270 nan 0.000 0.441 131 Y N 3.941 124.244 120.300 0.005 0.000 2.328 131 Y HA 0.506 5.057 4.550 0.001 0.000 0.337 131 Y C -1.250 174.655 175.900 0.009 0.000 0.966 131 Y CA -0.971 57.132 58.100 0.006 0.000 1.136 131 Y CB 0.665 39.132 38.460 0.012 0.000 1.170 131 Y HN 0.505 nan 8.280 nan 0.000 0.470 132 I N 5.620 125.953 120.570 -0.394 0.000 2.436 132 I HA 0.308 4.479 4.170 0.001 0.000 0.289 132 I C -0.616 175.240 176.117 -0.434 0.000 1.010 132 I CA -0.739 60.358 61.300 -0.339 0.000 1.098 132 I CB 2.162 40.020 38.000 -0.238 0.000 1.266 132 I HN 0.681 nan 8.210 nan 0.000 0.434 133 T N 2.227 116.590 114.554 -0.319 0.000 3.250 133 T HA 0.359 4.709 4.350 0.001 0.000 0.391 133 T C -2.042 172.623 174.700 -0.057 0.000 1.502 133 T CA -1.745 60.227 62.100 -0.213 0.000 1.320 133 T CB 0.871 69.620 68.868 -0.198 0.000 1.102 133 T HN 0.251 nan 8.240 nan 0.000 0.610 134 P HA -0.028 nan 4.420 nan 0.000 0.216 134 P C 0.519 177.884 177.300 0.109 0.000 1.150 134 P CA 0.838 63.945 63.100 0.011 0.000 0.843 134 P CB 0.153 31.811 31.700 -0.069 0.000 0.787 138 F N 1.637 121.607 119.950 0.034 0.000 2.467 138 F HA 0.710 5.237 4.527 0.001 0.000 0.336 138 F C 0.839 176.671 175.800 0.053 0.000 1.123 138 F CA -0.891 57.134 58.000 0.042 0.000 0.964 138 F CB 2.014 41.037 39.000 0.038 0.000 1.136 138 F HN 0.097 nan 8.300 nan 0.000 0.447 139 G N 1.205 110.124 108.800 0.198 0.000 2.477 139 G HA2 0.172 4.133 3.960 0.001 0.000 0.304 139 G HA3 0.172 4.133 3.960 0.001 0.000 0.304 139 G C 0.376 175.400 174.900 0.206 0.000 1.175 139 G CA -0.380 44.828 45.100 0.179 0.000 0.907 139 G HN 0.764 nan 8.290 nan 0.000 0.509 140 Y N 0.833 121.187 120.300 0.091 0.000 2.003 140 Y HA -0.395 4.155 4.550 0.001 0.000 0.261 140 Y C 2.841 178.797 175.900 0.094 0.000 1.211 140 Y CA 2.901 61.050 58.100 0.082 0.000 1.098 140 Y CB -0.025 38.472 38.460 0.061 0.000 0.925 140 Y HN 0.531 nan 8.280 nan 0.000 0.498 141 K N -0.805 119.750 120.400 0.258 0.000 2.057 141 K HA -0.136 4.185 4.320 0.001 0.000 0.207 141 K C 2.031 178.696 176.600 0.108 0.000 1.049 141 K CA 2.082 58.466 56.287 0.162 0.000 0.931 141 K CB -0.636 31.971 32.500 0.180 0.000 0.714 141 K HN 0.357 nan 8.250 nan 0.000 0.440 142 T N 1.224 115.862 114.554 0.139 0.000 2.746 142 T HA -0.110 4.240 4.350 0.001 0.000 0.267 142 T C 1.521 176.338 174.700 0.196 0.000 1.039 142 T CA 0.999 63.213 62.100 0.191 0.000 1.142 142 T CB -0.170 68.846 68.868 0.248 0.000 0.866 142 T HN -0.043 nan 8.240 nan 0.000 0.444 143 L N 0.998 122.288 121.223 0.113 0.000 2.083 143 L HA 0.066 4.406 4.340 0.001 0.000 0.209 143 L C 2.553 179.409 176.870 -0.023 0.000 1.083 143 L CA 1.442 56.297 54.840 0.025 0.000 0.752 143 L CB -0.954 41.091 42.059 -0.024 0.000 0.899 143 L HN 0.163 nan 8.230 nan 0.000 0.433 144 R N -1.207 119.236 120.500 -0.095 0.000 2.081 144 R HA -0.210 4.131 4.340 0.001 0.000 0.235 144 R C 2.435 178.750 176.300 0.025 0.000 1.131 144 R CA 1.556 57.597 56.100 -0.098 0.000 0.960 144 R CB -0.424 29.777 30.300 -0.164 0.000 0.856 144 R HN 0.530 nan 8.270 nan 0.000 0.436 145 H N 0.553 119.623 119.070 0.000 0.000 2.357 145 H HA -0.091 4.465 4.556 0.001 0.000 0.301 145 H C 2.067 177.423 175.328 0.046 0.000 1.082 145 H CA 1.612 57.676 56.048 0.028 0.000 1.342 145 H CB -0.091 29.695 29.762 0.041 0.000 1.389 145 H HN 0.205 nan 8.280 nan 0.000 0.511 146 L N 0.538 121.738 121.223 -0.039 0.000 2.056 146 L HA -0.123 4.217 4.340 0.001 0.000 0.207 146 L C 3.226 180.100 176.870 0.006 0.000 1.078 146 L CA 1.000 55.816 54.840 -0.039 0.000 0.749 146 L CB -0.595 41.502 42.059 0.064 0.000 0.901 146 L HN 0.304 nan 8.230 nan 0.000 0.433 147 A N 0.215 123.062 122.820 0.044 0.000 1.883 147 A HA -0.265 4.055 4.320 0.001 0.000 0.217 147 A C 2.496 180.150 177.584 0.116 0.000 1.186 147 A CA 2.332 54.475 52.037 0.176 0.000 0.624 147 A CB -0.845 18.251 19.000 0.159 0.000 0.822 147 A HN 0.533 nan 8.150 nan 0.000 0.444 148 S N -1.018 114.684 115.700 0.003 0.000 2.481 148 S HA -0.053 4.418 4.470 0.001 0.000 0.231 148 S C 1.621 176.153 174.600 -0.113 0.000 0.996 148 S CA 1.116 59.302 58.200 -0.023 0.000 0.942 148 S CB -0.210 62.975 63.200 -0.025 0.000 0.768 148 S HN 0.617 nan 8.310 nan 0.000 0.520 149 E N -0.150 119.917 120.200 -0.221 0.000 2.170 149 E HA 0.082 4.432 4.350 0.001 0.000 0.191 149 E C 1.111 177.468 176.600 -0.405 0.000 0.981 149 E CA 0.681 56.885 56.400 -0.326 0.000 0.830 149 E CB -0.062 29.363 29.700 -0.458 0.000 0.775 149 E HN 0.667 nan 8.360 nan 0.000 0.470 150 F N -0.669 119.014 119.950 -0.445 0.000 2.446 150 F HA 0.090 4.617 4.527 0.001 0.000 0.292 150 F C 0.603 176.017 175.800 -0.643 0.000 1.096 150 F CA 0.388 57.969 58.000 -0.698 0.000 1.438 150 F CB 0.408 38.673 39.000 -1.224 0.000 1.107 150 F HN -0.161 nan 8.300 nan 0.000 0.546 151 F N 0.156 120.173 119.950 0.111 0.000 2.522 151 F HA 0.421 4.949 4.527 0.001 0.000 0.324 151 F C 0.022 175.829 175.800 0.011 0.000 1.077 151 F CA -1.915 56.118 58.000 0.055 0.000 0.944 151 F CB 0.728 39.756 39.000 0.048 0.000 1.175 151 F HN -0.402 nan 8.300 nan 0.000 0.468 152 I N 4.065 124.763 120.570 0.213 0.000 2.441 152 I HA 0.280 4.450 4.170 0.001 0.000 0.287 152 I C -0.137 176.039 176.117 0.099 0.000 1.049 152 I CA -0.138 61.228 61.300 0.110 0.000 1.381 152 I CB 0.366 38.407 38.000 0.067 0.000 1.409 152 I HN 0.433 nan 8.210 nan 0.000 0.523 153 L N 5.741 127.003 121.223 0.065 0.000 2.323 153 L HA 0.636 4.977 4.340 0.001 0.000 0.265 153 L C -0.192 176.688 176.870 0.016 0.000 1.012 153 L CA -0.631 54.232 54.840 0.039 0.000 0.820 153 L CB 2.618 44.706 42.059 0.049 0.000 1.334 153 L HN 0.558 nan 8.230 nan 0.000 0.427 154 E N 0.715 120.915 120.200 0.001 0.000 2.375 154 E HA 0.220 4.571 4.350 0.001 0.000 0.280 154 E C -1.713 174.882 176.600 -0.008 0.000 0.972 154 E CA -0.700 55.698 56.400 -0.002 0.000 0.782 154 E CB 2.703 32.399 29.700 -0.006 0.000 1.229 154 E HN 0.660 nan 8.360 nan 0.000 0.439 155 E N 3.501 123.699 120.200 -0.003 0.000 2.283 155 E HA 0.361 4.712 4.350 0.001 0.000 0.278 155 E C -0.827 175.768 176.600 -0.009 0.000 1.027 155 E CA -0.341 56.056 56.400 -0.004 0.000 0.843 155 E CB 0.890 30.593 29.700 0.005 0.000 1.062 155 E HN 0.316 nan 8.360 nan 0.000 0.401 156 I N 3.254 123.816 120.570 -0.013 0.000 2.321 156 I HA 0.199 4.369 4.170 0.001 0.000 0.291 156 I C 0.013 176.126 176.117 -0.007 0.000 0.998 156 I CA -1.155 60.136 61.300 -0.015 0.000 1.227 156 I CB 1.256 39.241 38.000 -0.026 0.000 1.368 156 I HN 0.483 nan 8.210 nan 0.000 0.466 157 K N 4.943 125.340 120.400 -0.004 0.000 2.111 157 K HA 0.218 4.538 4.320 0.001 0.000 0.249 157 K C 0.506 177.109 176.600 0.004 0.000 1.157 157 K CA 0.396 56.684 56.287 0.001 0.000 1.048 157 K CB -0.234 32.266 32.500 0.002 0.000 1.498 157 K HN 0.780 nan 8.250 nan 0.000 0.344 158 S N 1.316 117.020 115.700 0.007 0.000 3.844 158 S HA -0.251 4.219 4.470 0.001 0.000 0.256 158 S C 0.862 175.469 174.600 0.012 0.000 1.740 158 S CA 1.710 59.918 58.200 0.014 0.000 3.913 158 S CB -1.376 61.833 63.200 0.016 0.000 0.658 158 S HN 0.699 nan 8.310 nan 0.000 0.463 159 G N 0.927 109.732 108.800 0.008 0.000 4.566 159 G HA2 0.528 4.488 3.960 0.001 0.000 0.276 159 G HA3 0.528 4.488 3.960 0.001 0.000 0.276 159 G C 0.202 175.104 174.900 0.002 0.000 1.248 159 G CA 0.915 46.020 45.100 0.008 0.000 0.858 159 G HN 0.812 nan 8.290 nan 0.000 0.549 160 T N -2.639 111.912 114.554 -0.005 0.000 3.393 160 T HA 0.369 4.720 4.350 0.001 0.000 0.231 160 T C 0.715 175.404 174.700 -0.018 0.000 0.983 160 T CA -0.010 62.084 62.100 -0.009 0.000 1.272 160 T CB 0.339 69.200 68.868 -0.011 0.000 1.214 160 T HN 0.054 nan 8.240 nan 0.000 0.368 161 K N 1.802 122.187 120.400 -0.026 0.000 2.185 161 K HA 0.388 4.709 4.320 0.001 0.000 0.271 161 K C -0.631 175.944 176.600 -0.042 0.000 1.013 161 K CA -0.593 55.670 56.287 -0.039 0.000 0.943 161 K CB 0.526 32.999 32.500 -0.045 0.000 0.998 161 K HN 0.338 nan 8.250 nan 0.000 0.468 162 L N 2.568 123.758 121.223 -0.054 0.000 2.264 162 L HA 0.174 4.515 4.340 0.001 0.000 0.289 162 L C 0.973 177.801 176.870 -0.071 0.000 1.044 162 L CA -0.205 54.601 54.840 -0.057 0.000 0.807 162 L CB 1.166 43.188 42.059 -0.062 0.000 1.192 162 L HN 0.629 nan 8.230 nan 0.000 0.425 163 S N 1.775 117.432 115.700 -0.071 0.000 2.589 163 S HA 0.097 4.568 4.470 0.001 0.000 0.265 163 S C 1.040 175.588 174.600 -0.086 0.000 1.342 163 S CA -0.246 57.901 58.200 -0.089 0.000 1.005 163 S CB 0.764 63.909 63.200 -0.092 0.000 0.909 163 S HN 0.652 nan 8.310 nan 0.000 0.555 164 S N 1.646 117.282 115.700 -0.105 0.000 2.575 164 S HA 0.171 4.641 4.470 0.001 0.000 0.237 164 S C -0.271 174.273 174.600 -0.093 0.000 0.975 164 S CA -0.504 57.655 58.200 -0.068 0.000 0.960 164 S CB -0.341 62.826 63.200 -0.055 0.000 0.822 164 S HN 0.855 nan 8.310 nan 0.000 0.472 165 D N -0.885 119.427 120.400 -0.146 0.000 2.466 165 D HA 0.227 4.868 4.640 0.001 0.000 0.262 165 D C 0.672 176.909 176.300 -0.106 0.000 1.177 165 D CA -0.773 53.073 54.000 -0.256 0.000 1.035 165 D CB 0.175 40.798 40.800 -0.295 0.000 1.105 165 D HN -0.006 nan 8.370 nan 0.000 0.551 166 Y N -0.830 119.531 120.300 0.102 0.000 2.241 166 Y HA -0.144 4.407 4.550 0.001 0.000 0.286 166 Y C 2.239 178.141 175.900 0.003 0.000 1.166 166 Y CA 1.103 59.288 58.100 0.141 0.000 1.203 166 Y CB -1.021 37.538 38.460 0.165 0.000 0.977 166 Y HN 0.550 nan 8.280 nan 0.000 0.529 167 E N 0.253 120.459 120.200 0.010 0.000 2.072 167 E HA -0.370 3.981 4.350 0.001 0.000 0.218 167 E C 2.472 178.910 176.600 -0.269 0.000 1.051 167 E CA 1.968 58.172 56.400 -0.327 0.000 0.880 167 E CB -0.415 29.032 29.700 -0.423 0.000 0.783 167 E HN 0.422 nan 8.360 nan 0.000 0.473 168 A N 0.740 123.475 122.820 -0.142 0.000 1.884 168 A HA -0.323 3.998 4.320 0.001 0.000 0.219 168 A C 2.002 179.601 177.584 0.026 0.000 1.197 168 A CA 2.217 54.218 52.037 -0.061 0.000 0.637 168 A CB -0.789 18.195 19.000 -0.028 0.000 0.827 168 A HN 0.392 nan 8.150 nan 0.000 0.450 169 E N -0.665 119.582 120.200 0.078 0.000 2.150 169 E HA -0.123 4.227 4.350 0.001 0.000 0.193 169 E C 1.957 178.617 176.600 0.100 0.000 0.985 169 E CA 1.094 57.570 56.400 0.126 0.000 0.814 169 E CB -0.258 29.583 29.700 0.235 0.000 0.752 169 E HN 0.752 nan 8.360 nan 0.000 0.466 170 I N 0.451 121.051 120.570 0.051 0.000 2.233 170 I HA -0.221 3.949 4.170 0.001 0.000 0.243 170 I C 2.686 178.870 176.117 0.113 0.000 1.093 170 I CA 0.774 62.109 61.300 0.057 0.000 1.380 170 I CB -0.285 37.762 38.000 0.078 0.000 1.067 170 I HN -0.004 nan 8.210 nan 0.000 0.413 171 R N 0.053 120.584 120.500 0.052 0.000 2.113 171 R HA -0.261 4.079 4.340 0.001 0.000 0.244 171 R C 2.603 178.989 176.300 0.143 0.000 1.142 171 R CA 1.784 57.957 56.100 0.121 0.000 0.953 171 R CB -0.459 29.839 30.300 -0.003 0.000 0.860 171 R HN 0.438 nan 8.270 nan 0.000 0.438 172 H N 0.228 119.325 119.070 0.046 0.000 2.321 172 H HA -0.109 4.447 4.556 0.001 0.000 0.300 172 H C 2.100 177.462 175.328 0.056 0.000 1.087 172 H CA 2.084 58.160 56.048 0.048 0.000 1.319 172 H CB -0.033 29.754 29.762 0.041 0.000 1.379 172 H HN 0.217 nan 8.280 nan 0.000 0.501 173 I N 0.714 121.375 120.570 0.152 0.000 2.264 173 I HA -0.315 3.855 4.170 0.001 0.000 0.248 173 I C 2.623 178.767 176.117 0.045 0.000 1.111 173 I CA 0.834 62.186 61.300 0.087 0.000 1.382 173 I CB -0.280 37.764 38.000 0.074 0.000 1.060 173 I HN 0.214 nan 8.210 nan 0.000 0.418 174 L N 0.386 121.658 121.223 0.082 0.000 2.046 174 L HA -0.224 4.116 4.340 0.001 0.000 0.208 174 L C 2.624 179.531 176.870 0.063 0.000 1.077 174 L CA 1.487 56.393 54.840 0.110 0.000 0.747 174 L CB -0.606 41.590 42.059 0.228 0.000 0.896 174 L HN 0.183 nan 8.230 nan 0.000 0.432 175 K N 0.289 120.692 120.400 0.005 0.000 1.978 175 K HA -0.231 4.089 4.320 0.001 0.000 0.214 175 K C 1.978 178.534 176.600 -0.073 0.000 1.049 175 K CA 1.840 58.093 56.287 -0.056 0.000 0.939 175 K CB -0.276 32.138 32.500 -0.143 0.000 0.721 175 K HN 0.301 nan 8.250 nan 0.000 0.441 176 E N 0.326 120.449 120.200 -0.128 0.000 2.169 176 E HA -0.247 4.103 4.350 0.001 0.000 0.202 176 E C 2.000 178.586 176.600 -0.024 0.000 1.016 176 E CA 1.321 57.675 56.400 -0.076 0.000 0.817 176 E CB -0.080 29.592 29.700 -0.046 0.000 0.736 176 E HN 0.213 nan 8.360 nan 0.000 0.462 177 R N -1.014 119.483 120.500 -0.005 0.000 2.276 177 R HA -0.015 4.326 4.340 0.001 0.000 0.203 177 R C 1.170 177.479 176.300 0.015 0.000 1.017 177 R CA 0.595 56.702 56.100 0.012 0.000 1.010 177 R CB 0.294 30.609 30.300 0.025 0.000 0.900 177 R HN 0.298 nan 8.270 nan 0.000 0.469 178 G N 0.904 109.711 108.800 0.011 0.000 2.130 178 G HA2 -0.194 3.766 3.960 0.001 0.000 0.216 178 G HA3 -0.194 3.766 3.960 0.001 0.000 0.216 178 G C -0.161 174.757 174.900 0.030 0.000 0.999 178 G CA -0.235 44.872 45.100 0.013 0.000 0.686 178 G HN 0.184 nan 8.290 nan 0.000 0.515 179 E N 0.007 120.239 120.200 0.053 0.000 2.330 179 E HA 0.667 5.018 4.350 0.001 0.000 0.256 179 E C -0.050 176.578 176.600 0.047 0.000 1.146 179 E CA -0.342 56.115 56.400 0.094 0.000 0.945 179 E CB 1.182 31.003 29.700 0.202 0.000 1.182 179 E HN 0.141 nan 8.360 nan 0.000 0.480 180 S N 1.591 117.289 115.700 -0.003 0.000 2.640 180 S HA 0.280 4.750 4.470 0.001 0.000 0.320 180 S C -2.020 172.437 174.600 -0.238 0.000 1.097 180 S CA -1.212 56.928 58.200 -0.101 0.000 1.092 180 S CB 1.632 64.756 63.200 -0.126 0.000 0.988 180 S HN 0.244 nan 8.310 nan 0.000 0.470 181 P HA 0.013 nan 4.420 nan 0.000 0.221 181 P C 1.197 178.473 177.300 -0.039 0.000 1.155 181 P CA 0.469 63.593 63.100 0.041 0.000 0.812 181 P CB 0.304 32.090 31.700 0.143 0.000 0.801 182 E N 0.681 120.839 120.200 -0.069 0.000 2.267 182 E HA -0.186 4.164 4.350 0.001 0.000 0.197 182 E C 1.741 178.257 176.600 -0.141 0.000 0.998 182 E CA 1.249 57.617 56.400 -0.054 0.000 0.830 182 E CB -0.442 29.231 29.700 -0.045 0.000 0.751 182 E HN 0.124 nan 8.360 nan 0.000 0.491 183 K N -0.996 119.198 120.400 -0.344 0.000 2.057 183 K HA -0.139 4.182 4.320 0.001 0.000 0.206 183 K C 1.686 178.055 176.600 -0.385 0.000 1.050 183 K CA 1.649 57.670 56.287 -0.443 0.000 0.935 183 K CB -0.073 32.020 32.500 -0.679 0.000 0.715 183 K HN 0.366 nan 8.250 nan 0.000 0.439 184 Y N -1.905 118.353 120.300 -0.070 0.000 2.500 184 Y HA 0.164 4.714 4.550 0.001 0.000 0.284 184 Y C 0.905 176.604 175.900 -0.335 0.000 1.118 184 Y CA -0.302 57.655 58.100 -0.238 0.000 1.241 184 Y CB 0.198 38.432 38.460 -0.377 0.000 1.171 184 Y HN -0.152 nan 8.280 nan 0.000 0.540 185 F N 2.139 122.176 119.950 0.144 0.000 2.532 185 F HA 0.436 4.963 4.527 0.001 0.000 0.313 185 F C -2.253 173.577 175.800 0.050 0.000 1.301 185 F CA -2.609 55.456 58.000 0.108 0.000 1.154 185 F CB -0.034 39.038 39.000 0.121 0.000 1.335 185 F HN -0.115 nan 8.300 nan 0.000 0.542 190 Q N 0.852 120.654 119.800 0.002 0.000 2.353 190 Q HA 0.573 4.914 4.340 0.001 0.000 0.268 190 Q C -1.242 174.746 176.000 -0.021 0.000 1.045 190 Q CA -0.411 55.382 55.803 -0.017 0.000 0.811 190 Q CB 2.394 31.115 28.738 -0.027 0.000 1.305 190 Q HN 0.321 nan 8.270 nan 0.000 0.447 191 T N 2.313 116.846 114.554 -0.034 0.000 2.792 191 T HA 0.375 4.725 4.350 0.001 0.000 0.280 191 T C -0.638 174.023 174.700 -0.065 0.000 0.990 191 T CA -0.562 61.516 62.100 -0.037 0.000 0.960 191 T CB 1.055 69.907 68.868 -0.027 0.000 0.939 191 T HN 0.357 nan 8.240 nan 0.000 0.439 192 R N 2.854 123.319 120.500 -0.058 0.000 2.265 192 R HA 0.478 4.818 4.340 0.001 0.000 0.319 192 R C -0.663 175.585 176.300 -0.086 0.000 1.006 192 R CA -0.501 55.553 56.100 -0.078 0.000 0.880 192 R CB 0.592 30.857 30.300 -0.058 0.000 1.077 192 R HN 0.419 nan 8.270 nan 0.000 0.454 193 V N 6.500 126.327 119.914 -0.145 0.000 2.403 193 V HA -0.050 4.071 4.120 0.001 0.000 0.265 193 V C 1.082 177.124 176.094 -0.087 0.000 1.034 193 V CA 0.326 62.522 62.300 -0.174 0.000 1.036 193 V CB 1.061 32.653 31.823 -0.385 0.000 1.032 193 V HN 0.774 nan 8.190 nan 0.000 0.478 194 V N 5.033 124.931 119.914 -0.027 0.000 3.125 194 V HA 0.554 4.674 4.120 0.001 0.000 0.249 194 V C 0.891 176.994 176.094 0.014 0.000 1.113 194 V CA 1.598 63.892 62.300 -0.010 0.000 1.106 194 V CB 0.422 32.243 31.823 -0.003 0.000 0.768 194 V HN 0.894 nan 8.190 nan 0.000 0.468 195 G N -0.800 108.035 108.800 0.058 0.000 2.548 195 G HA2 0.496 4.456 3.960 0.001 0.000 0.301 195 G HA3 0.496 4.456 3.960 0.001 0.000 0.301 195 G C -1.968 173.041 174.900 0.182 0.000 1.349 195 G CA -0.847 44.303 45.100 0.083 0.000 0.792 195 G HN 0.167 nan 8.290 nan 0.000 0.481 196 L N 0.355 121.660 121.223 0.138 0.000 2.309 196 L HA 0.440 4.780 4.340 0.001 0.000 0.282 196 L C 1.145 178.040 176.870 0.042 0.000 1.036 196 L CA -0.723 54.202 54.840 0.142 0.000 0.806 196 L CB 2.164 44.282 42.059 0.098 0.000 1.220 196 L HN 0.625 nan 8.230 nan 0.000 0.429 197 K N 1.976 122.367 120.400 -0.015 0.000 2.418 197 K HA 0.049 4.370 4.320 0.001 0.000 0.195 197 K C -0.441 176.096 176.600 -0.106 0.000 1.035 197 K CA 0.537 56.781 56.287 -0.072 0.000 1.003 197 K CB 0.223 32.653 32.500 -0.116 0.000 0.793 197 K HN 0.512 nan 8.250 nan 0.000 0.494 198 K N -0.457 119.881 120.400 -0.104 0.000 2.642 198 K HA 0.231 4.552 4.320 0.001 0.000 0.290 198 K C -1.465 175.106 176.600 -0.049 0.000 1.006 198 K CA -0.977 55.249 56.287 -0.103 0.000 0.869 198 K CB 1.014 33.404 32.500 -0.183 0.000 1.499 198 K HN -0.202 nan 8.250 nan 0.000 0.403 199 E N 1.365 121.544 120.200 -0.035 0.000 2.442 199 E HA 0.050 4.401 4.350 0.001 0.000 0.262 199 E C 0.133 176.756 176.600 0.038 0.000 1.004 199 E CA -0.004 56.392 56.400 -0.006 0.000 0.928 199 E CB 0.483 30.176 29.700 -0.011 0.000 0.937 199 E HN 0.271 nan 8.360 nan 0.000 0.446 200 I N 0.000 120.604 120.570 0.056 0.000 2.984 200 I HA 0.000 4.170 4.170 0.001 0.000 0.288 200 I CA 0.000 61.371 61.300 0.119 0.000 1.566 200 I CB 0.000 38.045 38.000 0.074 0.000 1.214 200 I HN 0.000 nan 8.210 nan 0.000 0.494