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 3o8x_1_C DATA FIRST_RESID 1 DATA SEQUENCE TQVEQSPQSL VVRQGENCVL QcNYSVTPDN HLRWFKQDTG KGLVSLTVLV DATA SEQUENCE DQKDKTSNGR XYSATLDKDA KHSTLHITAT LLDDTATYIc VVGDRGSALG DATA SEQUENCE XXRLHFGAGT QLIVIPDIQN PDPAVYQLRD SKSSDKSVcL FTDFDSQTNV DATA SEQUENCE SQSKDSDVYI TDKCVLDMRS MDFKSNSAVA WSNKSDFAcA NAFNNSIIPE DATA SEQUENCE DTFFPS 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.736 174.700 0.060 0.000 1.109 1 T CA 0.000 62.137 62.100 0.062 0.000 1.349 1 T CB 0.000 68.896 68.868 0.047 0.000 0.612 2 Q N 0.591 120.434 119.800 0.073 0.000 2.319 2 Q HA 0.305 4.645 4.340 0.000 0.000 0.209 2 Q C 0.141 176.186 176.000 0.074 0.000 0.884 2 Q CA 0.214 56.051 55.803 0.056 0.000 0.938 2 Q CB 1.357 30.111 28.738 0.025 0.000 1.098 2 Q HN 0.404 nan 8.270 nan 0.000 0.517 3 V N 2.463 122.424 119.914 0.077 0.000 2.325 3 V HA 0.210 4.330 4.120 0.000 0.000 0.280 3 V C -0.530 175.605 176.094 0.069 0.000 1.016 3 V CA -0.552 61.793 62.300 0.075 0.000 0.818 3 V CB 1.477 33.317 31.823 0.028 0.000 1.019 3 V HN 0.055 nan 8.190 nan 0.000 0.434 4 E N 3.832 124.079 120.200 0.079 0.000 2.197 4 E HA 0.501 4.852 4.350 0.000 0.000 0.281 4 E C -0.540 176.114 176.600 0.089 0.000 0.995 4 E CA -0.351 56.093 56.400 0.075 0.000 0.808 4 E CB 2.105 31.845 29.700 0.066 0.000 1.093 4 E HN 0.618 nan 8.360 nan 0.000 0.394 5 Q N 0.803 120.658 119.800 0.091 0.000 2.306 5 Q HA 0.608 4.948 4.340 0.000 0.000 0.265 5 Q C -0.623 175.451 176.000 0.123 0.000 1.022 5 Q CA -0.650 55.227 55.803 0.124 0.000 0.853 5 Q CB 2.377 31.195 28.738 0.132 0.000 1.327 5 Q HN 0.324 nan 8.270 nan 0.000 0.449 6 S N 1.177 116.962 115.700 0.143 0.000 2.564 6 S HA 0.634 5.104 4.470 0.000 0.000 0.274 6 S C -2.621 172.044 174.600 0.108 0.000 1.124 6 S CA -1.421 56.845 58.200 0.110 0.000 0.869 6 S CB 1.498 64.752 63.200 0.090 0.000 1.105 6 S HN 0.371 nan 8.310 nan 0.000 0.472 7 P HA 0.165 nan 4.420 nan 0.000 0.275 7 P C 0.077 177.427 177.300 0.083 0.000 1.266 7 P CA -0.219 62.922 63.100 0.067 0.000 0.793 7 P CB 0.495 32.224 31.700 0.048 0.000 1.074 8 Q N 0.417 120.261 119.800 0.072 0.000 2.123 8 Q HA -0.028 4.312 4.340 0.000 0.000 0.199 8 Q C 0.099 176.147 176.000 0.081 0.000 0.966 8 Q CA 1.064 56.913 55.803 0.077 0.000 0.845 8 Q CB 0.082 28.857 28.738 0.061 0.000 0.907 8 Q HN 0.575 nan 8.270 nan 0.000 0.439 9 S N -0.314 115.427 115.700 0.069 0.000 2.537 9 S HA 0.606 5.076 4.470 0.000 0.000 0.270 9 S C -0.865 173.769 174.600 0.057 0.000 1.142 9 S CA -1.018 57.224 58.200 0.071 0.000 0.870 9 S CB 1.618 64.857 63.200 0.065 0.000 1.112 9 S HN 0.381 nan 8.310 nan 0.000 0.466 10 L N -0.297 120.960 121.223 0.057 0.000 2.424 10 L HA 1.005 5.345 4.340 0.000 0.000 0.258 10 L C -1.724 175.171 176.870 0.041 0.000 0.995 10 L CA -1.191 53.672 54.840 0.040 0.000 0.821 10 L CB 1.979 44.052 42.059 0.024 0.000 1.383 10 L HN 0.490 nan 8.230 nan 0.000 0.410 11 V N 3.029 122.961 119.914 0.031 0.000 2.378 11 V HA 0.660 4.780 4.120 0.000 0.000 0.288 11 V C 0.029 176.136 176.094 0.020 0.000 1.016 11 V CA -0.347 61.972 62.300 0.031 0.000 0.840 11 V CB 1.564 33.406 31.823 0.031 0.000 0.994 11 V HN 0.721 nan 8.190 nan 0.000 0.431 12 V N 3.037 122.962 119.914 0.018 0.000 2.864 12 V HA 0.692 4.813 4.120 0.000 0.000 0.314 12 V C -0.149 175.950 176.094 0.007 0.000 1.073 12 V CA -1.145 61.160 62.300 0.008 0.000 0.956 12 V CB 1.996 33.818 31.823 -0.001 0.000 1.023 12 V HN 0.780 nan 8.190 nan 0.000 0.435 13 R N 2.108 122.609 120.500 0.002 0.000 2.438 13 R HA 0.270 4.610 4.340 0.000 0.000 0.287 13 R C 0.192 176.488 176.300 -0.007 0.000 1.077 13 R CA -0.330 55.769 56.100 -0.003 0.000 1.034 13 R CB 0.889 31.186 30.300 -0.004 0.000 0.993 13 R HN 0.969 nan 8.270 nan 0.000 0.459 14 Q N 1.148 120.941 119.800 -0.011 0.000 2.304 14 Q HA -0.059 4.281 4.340 0.000 0.000 0.315 14 Q C 0.539 176.528 176.000 -0.019 0.000 1.075 14 Q CA 1.384 57.177 55.803 -0.016 0.000 0.988 14 Q CB 0.289 29.012 28.738 -0.025 0.000 1.146 14 Q HN 0.891 nan 8.270 nan 0.000 0.383 15 G N 2.898 111.686 108.800 -0.020 0.000 2.238 15 G HA2 -0.224 3.736 3.960 0.000 0.000 0.217 15 G HA3 -0.224 3.736 3.960 0.000 0.000 0.217 15 G C -0.246 174.641 174.900 -0.021 0.000 0.996 15 G CA 0.093 45.179 45.100 -0.023 0.000 0.632 15 G HN 0.646 nan 8.290 nan 0.000 0.503 16 E N 0.904 121.093 120.200 -0.018 0.000 2.318 16 E HA 0.476 4.827 4.350 0.000 0.000 0.265 16 E C -0.129 176.458 176.600 -0.022 0.000 1.069 16 E CA -0.772 55.617 56.400 -0.017 0.000 0.893 16 E CB 0.508 30.200 29.700 -0.013 0.000 1.076 16 E HN 0.287 nan 8.360 nan 0.000 0.414 17 N N 0.306 118.994 118.700 -0.020 0.000 2.463 17 N HA 0.370 5.110 4.740 0.000 0.000 0.270 17 N C -0.583 174.905 175.510 -0.036 0.000 1.205 17 N CA -0.436 52.600 53.050 -0.023 0.000 0.974 17 N CB 0.867 39.350 38.487 -0.007 0.000 1.197 17 N HN 0.545 nan 8.380 nan 0.000 0.504 18 C N -2.325 116.939 119.300 -0.060 0.000 3.241 18 C HA 0.786 5.246 4.460 0.000 0.000 0.312 18 C C -0.813 174.073 174.990 -0.173 0.000 1.350 18 C CA -0.867 58.093 59.018 -0.096 0.000 1.415 18 C CB 0.721 28.403 27.740 -0.097 0.000 1.770 18 C HN 0.361 nan 8.230 nan 0.000 0.466 19 V N 2.074 121.852 119.914 -0.226 0.000 2.540 19 V HA 0.603 4.723 4.120 0.000 0.000 0.302 19 V C -0.293 175.627 176.094 -0.289 0.000 1.035 19 V CA -0.342 61.712 62.300 -0.410 0.000 0.873 19 V CB 1.500 33.062 31.823 -0.436 0.000 0.992 19 V HN 0.843 nan 8.190 nan 0.000 0.428 20 L N 4.346 125.362 121.223 -0.345 0.000 2.334 20 L HA 0.652 4.992 4.340 0.000 0.000 0.276 20 L C -0.355 176.486 176.870 -0.049 0.000 1.014 20 L CA -0.648 54.091 54.840 -0.169 0.000 0.815 20 L CB 1.868 43.804 42.059 -0.205 0.000 1.268 20 L HN 0.562 nan 8.230 nan 0.000 0.428 21 Q N 1.462 121.348 119.800 0.143 0.000 2.301 21 Q HA 0.495 4.835 4.340 0.000 0.000 0.267 21 Q C -1.175 175.041 176.000 0.360 0.000 1.035 21 Q CA -0.514 55.434 55.803 0.242 0.000 0.856 21 Q CB 3.132 32.015 28.738 0.242 0.000 1.337 21 Q HN 0.663 nan 8.270 nan 0.000 0.450 22 c N 2.268 121.073 118.600 0.342 0.000 2.535 22 c HA 0.555 5.126 4.570 0.000 0.000 0.319 22 c C -1.307 172.946 174.090 0.273 0.000 1.171 22 c CA -0.355 56.116 56.329 0.237 0.000 1.394 22 c CB 0.685 43.241 42.510 0.076 0.000 1.990 22 c HN 0.787 nan 8.230 nan 0.000 0.466 23 N N 3.707 122.538 118.700 0.218 0.000 2.295 23 N HA 0.547 5.288 4.740 0.000 0.000 0.293 23 N C -1.598 174.004 175.510 0.154 0.000 1.040 23 N CA -0.150 53.002 53.050 0.170 0.000 0.840 23 N CB 2.140 40.692 38.487 0.108 0.000 1.468 23 N HN 0.830 nan 8.380 nan 0.000 0.478 24 Y N -1.362 118.947 120.300 0.014 0.000 2.605 24 Y HA 0.584 5.134 4.550 0.000 0.000 0.343 24 Y C 0.530 176.408 175.900 -0.037 0.000 1.036 24 Y CA -1.012 57.070 58.100 -0.031 0.000 1.065 24 Y CB 1.151 39.567 38.460 -0.074 0.000 1.288 24 Y HN 0.374 nan 8.280 nan 0.000 0.481 25 S N -0.770 114.998 115.700 0.113 0.000 2.780 25 S HA 0.242 4.712 4.470 0.000 0.000 0.248 25 S C -0.469 174.163 174.600 0.052 0.000 1.036 25 S CA -0.251 57.968 58.200 0.030 0.000 1.061 25 S CB -0.481 62.716 63.200 -0.004 0.000 1.037 25 S HN 0.474 nan 8.310 nan 0.000 0.584 26 V N 3.231 123.193 119.914 0.080 0.000 2.720 26 V HA 0.236 4.356 4.120 0.000 0.000 0.307 26 V C 0.310 176.380 176.094 -0.040 0.000 1.071 26 V CA 0.599 62.817 62.300 -0.136 0.000 1.199 26 V CB 0.240 31.819 31.823 -0.408 0.000 0.900 26 V HN 0.593 nan 8.190 nan 0.000 0.494 27 T N 5.613 120.112 114.554 -0.092 0.000 2.921 27 T HA 0.540 4.890 4.350 0.000 0.000 0.297 27 T C -2.452 172.220 174.700 -0.047 0.000 1.013 27 T CA -0.873 61.203 62.100 -0.040 0.000 0.990 27 T CB 1.873 70.731 68.868 -0.016 0.000 1.023 27 T HN 0.561 nan 8.240 nan 0.000 0.447 28 P HA 0.413 nan 4.420 nan 0.000 0.277 28 P C -1.013 176.254 177.300 -0.055 0.000 1.271 28 P CA -0.649 62.439 63.100 -0.021 0.000 0.795 28 P CB 0.459 32.155 31.700 -0.007 0.000 1.101 29 D N -0.507 119.877 120.400 -0.027 0.000 2.479 29 D HA 0.064 4.704 4.640 0.000 0.000 0.247 29 D C 0.417 176.671 176.300 -0.076 0.000 1.119 29 D CA -0.544 53.401 54.000 -0.092 0.000 0.922 29 D CB -0.228 40.591 40.800 0.033 0.000 1.014 29 D HN 0.246 nan 8.370 nan 0.000 0.510 30 N N 1.864 120.500 118.700 -0.106 0.000 2.062 30 N HA -0.141 4.599 4.740 0.000 0.000 0.191 30 N C 0.073 175.597 175.510 0.023 0.000 1.042 30 N CA 1.081 54.124 53.050 -0.011 0.000 0.845 30 N CB 0.133 38.662 38.487 0.069 0.000 1.024 30 N HN 0.707 nan 8.380 nan 0.000 0.424 31 H N -1.582 117.427 119.070 -0.103 0.000 3.008 31 H HA 0.491 5.047 4.556 0.000 0.000 0.354 31 H C -1.534 173.679 175.328 -0.191 0.000 1.252 31 H CA -0.852 55.128 56.048 -0.113 0.000 1.117 31 H CB 1.278 30.987 29.762 -0.089 0.000 1.857 31 H HN 0.063 nan 8.280 nan 0.000 0.547 32 L N 1.180 122.356 121.223 -0.079 0.000 2.386 32 L HA 0.556 4.896 4.340 0.000 0.000 0.271 32 L C -0.665 176.139 176.870 -0.109 0.000 0.993 32 L CA -0.699 54.016 54.840 -0.207 0.000 0.819 32 L CB 2.043 43.966 42.059 -0.226 0.000 1.294 32 L HN 0.730 nan 8.230 nan 0.000 0.414 33 R N 3.438 123.796 120.500 -0.237 0.000 2.599 33 R HA 0.404 4.744 4.340 0.000 0.000 0.295 33 R C -2.030 174.050 176.300 -0.368 0.000 0.963 33 R CA -0.529 55.418 56.100 -0.254 0.000 0.883 33 R CB 1.240 31.343 30.300 -0.327 0.000 1.171 33 R HN 0.609 nan 8.270 nan 0.000 0.450 34 W N 4.575 125.726 121.300 -0.248 0.000 2.349 34 W HA 0.377 5.038 4.660 0.000 0.000 0.309 34 W C -0.715 175.656 176.519 -0.247 0.000 1.083 34 W CA -0.269 56.980 57.345 -0.160 0.000 1.224 34 W CB 0.842 30.259 29.460 -0.072 0.000 1.256 34 W HN 0.369 nan 8.180 nan 0.000 0.461 35 F N 2.634 122.697 119.950 0.188 0.000 2.432 35 F HA 0.409 4.936 4.527 0.000 0.000 0.329 35 F C 0.459 176.297 175.800 0.064 0.000 1.076 35 F CA -1.229 56.833 58.000 0.102 0.000 1.018 35 F CB 1.415 40.460 39.000 0.074 0.000 1.201 35 F HN 0.057 nan 8.300 nan 0.000 0.489 36 K N 2.441 122.938 120.400 0.162 0.000 2.274 36 K HA 0.334 4.655 4.320 0.000 0.000 0.262 36 K C -1.229 175.308 176.600 -0.104 0.000 0.961 36 K CA -0.581 55.601 56.287 -0.175 0.000 0.833 36 K CB 1.241 33.629 32.500 -0.187 0.000 1.102 36 K HN 0.763 nan 8.250 nan 0.000 0.436 37 Q N 4.197 123.878 119.800 -0.199 0.000 2.320 37 Q HA 0.183 4.523 4.340 0.000 0.000 0.268 37 Q C -1.242 174.684 176.000 -0.124 0.000 1.023 37 Q CA -0.796 54.935 55.803 -0.118 0.000 0.744 37 Q CB 1.273 29.955 28.738 -0.094 0.000 1.246 37 Q HN 0.592 nan 8.270 nan 0.000 0.462 38 D N 2.444 122.798 120.400 -0.077 0.000 2.372 38 D HA 0.086 4.726 4.640 0.000 0.000 0.243 38 D C -0.264 176.017 176.300 -0.033 0.000 1.121 38 D CA 0.228 54.201 54.000 -0.045 0.000 0.898 38 D CB 1.161 41.952 40.800 -0.016 0.000 1.202 38 D HN 0.476 nan 8.370 nan 0.000 0.428 39 T N 0.959 115.503 114.554 -0.016 0.000 2.849 39 T HA 0.299 4.649 4.350 0.000 0.000 0.289 39 T C 1.265 175.959 174.700 -0.010 0.000 1.010 39 T CA 0.716 62.811 62.100 -0.008 0.000 1.161 39 T CB 0.164 69.037 68.868 0.008 0.000 0.989 39 T HN 0.629 nan 8.240 nan 0.000 0.523 40 G N 2.049 110.839 108.800 -0.016 0.000 2.273 40 G HA2 -0.247 3.713 3.960 0.000 0.000 0.280 40 G HA3 -0.247 3.713 3.960 0.000 0.000 0.280 40 G C 0.077 174.963 174.900 -0.024 0.000 1.047 40 G CA 0.733 45.822 45.100 -0.018 0.000 0.869 40 G HN 0.712 nan 8.290 nan 0.000 0.502 41 K N -1.518 118.862 120.400 -0.034 0.000 1.998 41 K HA 0.788 5.109 4.320 0.000 0.000 0.250 41 K C 1.037 177.605 176.600 -0.053 0.000 0.935 41 K CA 0.085 56.351 56.287 -0.035 0.000 0.795 41 K CB 0.233 32.718 32.500 -0.024 0.000 1.581 41 K HN 0.503 nan 8.250 nan 0.000 0.493 42 G N -0.002 108.768 108.800 -0.050 0.000 2.568 42 G HA2 0.532 4.492 3.960 0.000 0.000 0.293 42 G HA3 0.532 4.492 3.960 0.000 0.000 0.293 42 G C -1.066 173.784 174.900 -0.085 0.000 1.347 42 G CA -0.750 44.306 45.100 -0.072 0.000 1.039 42 G HN 0.283 nan 8.290 nan 0.000 0.523 43 L N 0.860 122.002 121.223 -0.135 0.000 2.255 43 L HA 0.332 4.672 4.340 0.000 0.000 0.289 43 L C -0.421 176.494 176.870 0.075 0.000 1.046 43 L CA -0.644 54.085 54.840 -0.186 0.000 0.816 43 L CB 1.393 43.035 42.059 -0.696 0.000 1.197 43 L HN 0.016 nan 8.230 nan 0.000 0.427 44 V N 2.413 122.444 119.914 0.194 0.000 2.407 44 V HA 0.145 4.266 4.120 0.000 0.000 0.278 44 V C 0.599 176.911 176.094 0.364 0.000 1.037 44 V CA -0.272 62.176 62.300 0.247 0.000 0.900 44 V CB 1.611 33.509 31.823 0.124 0.000 0.983 44 V HN 0.775 nan 8.190 nan 0.000 0.459 45 S N 4.483 120.348 115.700 0.274 0.000 2.481 45 S HA 0.358 4.829 4.470 0.000 0.000 0.276 45 S C 0.880 175.464 174.600 -0.026 0.000 1.247 45 S CA -0.472 57.704 58.200 -0.039 0.000 1.053 45 S CB 0.300 63.429 63.200 -0.118 0.000 0.925 45 S HN 0.583 nan 8.310 nan 0.000 0.491 46 L N 3.828 125.013 121.223 -0.063 0.000 2.221 46 L HA 0.302 4.642 4.340 0.000 0.000 0.202 46 L C 1.240 178.106 176.870 -0.007 0.000 1.074 46 L CA 0.245 55.056 54.840 -0.049 0.000 0.795 46 L CB -0.027 41.916 42.059 -0.193 0.000 0.960 46 L HN 0.603 nan 8.230 nan 0.000 0.458 47 T N -1.230 113.315 114.554 -0.015 0.000 2.893 47 T HA 0.430 4.780 4.350 0.000 0.000 0.337 47 T C -1.982 172.719 174.700 0.001 0.000 1.587 47 T CA -0.377 61.731 62.100 0.014 0.000 1.066 47 T CB 1.918 70.817 68.868 0.052 0.000 1.414 47 T HN -0.215 nan 8.240 nan 0.000 0.488 48 V N 5.186 125.097 119.914 -0.007 0.000 2.577 48 V HA 0.772 4.893 4.120 0.000 0.000 0.303 48 V C -1.526 174.581 176.094 0.022 0.000 1.042 48 V CA -0.678 61.615 62.300 -0.011 0.000 0.872 48 V CB 1.312 33.089 31.823 -0.077 0.000 0.998 48 V HN 0.837 nan 8.190 nan 0.000 0.423 49 L N 6.536 127.792 121.223 0.055 0.000 2.295 49 L HA 0.617 4.957 4.340 0.000 0.000 0.285 49 L C 0.758 177.665 176.870 0.060 0.000 1.035 49 L CA -0.058 54.818 54.840 0.060 0.000 0.806 49 L CB 1.793 43.905 42.059 0.088 0.000 1.214 49 L HN 0.685 nan 8.230 nan 0.000 0.426 50 V N -3.022 116.920 119.914 0.048 0.000 3.497 50 V HA 0.372 4.492 4.120 0.000 0.000 0.272 50 V C 0.191 176.313 176.094 0.047 0.000 1.474 50 V CA 0.018 62.350 62.300 0.054 0.000 1.025 50 V CB 0.517 32.357 31.823 0.027 0.000 0.820 50 V HN 0.584 nan 8.190 nan 0.000 0.437 51 D N 0.693 121.118 120.400 0.041 0.000 2.332 51 D HA 0.276 4.916 4.640 0.000 0.000 0.252 51 D C 0.960 177.287 176.300 0.046 0.000 1.050 51 D CA 0.045 54.067 54.000 0.037 0.000 0.970 51 D CB 2.012 42.828 40.800 0.028 0.000 1.141 51 D HN 0.253 nan 8.370 nan 0.000 0.485 52 Q N 0.538 120.363 119.800 0.042 0.000 2.014 52 Q HA -0.154 4.186 4.340 0.000 0.000 0.207 52 Q C -0.254 175.777 176.000 0.052 0.000 0.993 52 Q CA 1.527 57.358 55.803 0.047 0.000 0.850 52 Q CB 0.305 29.064 28.738 0.036 0.000 0.916 52 Q HN 0.143 nan 8.270 nan 0.000 0.417 53 K N 1.463 121.888 120.400 0.042 0.000 2.339 53 K HA 0.289 4.609 4.320 0.000 0.000 0.264 53 K C -1.432 175.191 176.600 0.037 0.000 0.986 53 K CA -0.436 55.876 56.287 0.043 0.000 0.866 53 K CB 1.755 34.275 32.500 0.034 0.000 1.103 53 K HN 0.142 nan 8.250 nan 0.000 0.441 54 D N 1.895 122.320 120.400 0.043 0.000 2.732 54 D HA 0.408 5.049 4.640 0.000 0.000 0.229 54 D C -1.234 175.086 176.300 0.032 0.000 1.152 54 D CA -0.422 53.599 54.000 0.036 0.000 0.854 54 D CB 1.564 42.391 40.800 0.044 0.000 1.590 54 D HN 0.219 nan 8.370 nan 0.000 0.468 55 K N 0.958 121.369 120.400 0.019 0.000 2.468 55 K HA 0.625 4.945 4.320 0.000 0.000 0.252 55 K C -0.874 175.729 176.600 0.005 0.000 0.932 55 K CA -0.771 55.519 56.287 0.005 0.000 0.794 55 K CB 2.223 34.715 32.500 -0.013 0.000 1.241 55 K HN 0.551 nan 8.250 nan 0.000 0.428 56 T N -1.925 112.632 114.554 0.004 0.000 2.838 56 T HA 0.740 5.091 4.350 0.000 0.000 0.292 56 T C -0.681 174.020 174.700 0.002 0.000 1.113 56 T CA -0.866 61.239 62.100 0.009 0.000 1.008 56 T CB 1.698 70.581 68.868 0.025 0.000 1.259 56 T HN 0.564 nan 8.240 nan 0.000 0.520 57 S N 0.360 116.068 115.700 0.014 0.000 2.547 57 S HA 0.725 5.195 4.470 0.000 0.000 0.270 57 S C -1.570 173.058 174.600 0.048 0.000 1.150 57 S CA -0.907 57.307 58.200 0.023 0.000 0.850 57 S CB 1.691 64.889 63.200 -0.003 0.000 1.118 57 S HN 1.096 nan 8.310 nan 0.000 0.461 58 N N 0.245 118.993 118.700 0.080 0.000 2.976 58 N HA 0.463 5.203 4.740 0.000 0.000 0.220 58 N C 0.469 176.027 175.510 0.080 0.000 1.428 58 N CA 0.910 54.024 53.050 0.106 0.000 0.748 58 N CB 0.697 39.284 38.487 0.167 0.000 1.484 58 N HN 1.628 nan 8.380 nan 0.000 0.578 59 G N 2.572 111.371 108.800 -0.001 0.000 2.543 59 G HA2 -0.322 3.638 3.960 0.000 0.000 0.286 59 G HA3 -0.322 3.638 3.960 0.000 0.000 0.286 59 G C -0.057 174.759 174.900 -0.139 0.000 1.153 59 G CA 0.218 45.272 45.100 -0.075 0.000 0.968 59 G HN 0.701 nan 8.290 nan 0.000 0.544 63 S N 1.326 117.074 115.700 0.079 0.000 2.627 63 S HA 1.023 5.493 4.470 0.000 0.000 0.283 63 S C -0.990 173.596 174.600 -0.024 0.000 1.127 63 S CA -0.514 57.685 58.200 -0.001 0.000 0.863 63 S CB 2.633 65.788 63.200 -0.074 0.000 1.121 63 S HN 1.304 nan 8.310 nan 0.000 0.479 64 A N 0.775 123.573 122.820 -0.038 0.000 2.609 64 A HA 0.951 5.271 4.320 0.000 0.000 0.291 64 A C -0.431 177.161 177.584 0.012 0.000 1.096 64 A CA -0.516 51.506 52.037 -0.026 0.000 0.684 64 A CB 1.330 20.290 19.000 -0.066 0.000 1.282 64 A HN 1.745 nan 8.150 nan 0.000 0.412 65 T N -1.361 113.225 114.554 0.055 0.000 2.903 65 T HA 0.722 5.072 4.350 0.000 0.000 0.299 65 T C -1.230 173.520 174.700 0.084 0.000 1.093 65 T CA -0.604 61.528 62.100 0.053 0.000 1.002 65 T CB 1.452 70.346 68.868 0.043 0.000 1.127 65 T HN 1.763 nan 8.240 nan 0.000 0.488 66 L N 1.420 122.692 121.223 0.081 0.000 2.464 66 L HA 0.740 5.081 4.340 0.000 0.000 0.266 66 L C -1.919 175.010 176.870 0.098 0.000 0.965 66 L CA -0.332 54.572 54.840 0.106 0.000 0.833 66 L CB 2.185 44.316 42.059 0.118 0.000 1.296 66 L HN 0.887 nan 8.230 nan 0.000 0.405 67 D N 3.587 124.056 120.400 0.115 0.000 2.462 67 D HA 0.296 4.936 4.640 0.000 0.000 0.245 67 D C 0.398 176.760 176.300 0.104 0.000 1.122 67 D CA -0.247 53.815 54.000 0.102 0.000 0.864 67 D CB 1.494 42.360 40.800 0.110 0.000 1.098 67 D HN 0.626 nan 8.370 nan 0.000 0.541 68 K N 1.866 122.327 120.400 0.101 0.000 2.211 68 K HA -0.075 4.245 4.320 0.000 0.000 0.203 68 K C 0.890 177.512 176.600 0.036 0.000 1.050 68 K CA 0.848 57.199 56.287 0.107 0.000 0.945 68 K CB 0.412 32.975 32.500 0.105 0.000 0.732 68 K HN 0.503 nan 8.250 nan 0.000 0.451 69 D N 0.636 121.049 120.400 0.021 0.000 2.103 69 D HA -0.112 4.528 4.640 0.000 0.000 0.199 69 D C 1.713 177.990 176.300 -0.038 0.000 0.978 69 D CA 1.130 55.127 54.000 -0.005 0.000 0.829 69 D CB 0.093 40.895 40.800 0.003 0.000 0.981 69 D HN 0.176 nan 8.370 nan 0.000 0.464 70 A N 0.794 123.599 122.820 -0.025 0.000 2.167 70 A HA -0.073 4.247 4.320 0.000 0.000 0.214 70 A C 0.603 178.110 177.584 -0.128 0.000 1.151 70 A CA 0.264 52.272 52.037 -0.049 0.000 0.735 70 A CB -0.188 18.816 19.000 0.006 0.000 0.802 70 A HN 0.146 nan 8.150 nan 0.000 0.467 71 K N 0.234 120.506 120.400 -0.213 0.000 3.419 71 K HA -0.213 4.107 4.320 0.000 0.000 0.272 71 K C -0.379 175.919 176.600 -0.503 0.000 0.973 71 K CA 1.116 56.984 56.287 -0.698 0.000 0.749 71 K CB -2.101 29.864 32.500 -0.892 0.000 1.403 71 K HN 0.886 nan 8.250 nan 0.000 0.456 72 H N -0.707 118.257 119.070 -0.175 0.000 2.865 72 H HA 0.405 4.961 4.556 0.000 0.000 0.362 72 H C -1.528 173.907 175.328 0.178 0.000 1.114 72 H CA -0.472 55.586 56.048 0.017 0.000 1.208 72 H CB 2.267 32.029 29.762 -0.000 0.000 1.727 72 H HN 0.208 nan 8.280 nan 0.000 0.534 73 S N 3.053 118.640 115.700 -0.188 0.000 2.541 73 S HA 0.480 4.950 4.470 0.000 0.000 0.280 73 S C -0.861 173.691 174.600 -0.080 0.000 1.112 73 S CA -0.365 57.804 58.200 -0.051 0.000 0.925 73 S CB 1.651 65.015 63.200 0.274 0.000 1.067 73 S HN 0.811 nan 8.310 nan 0.000 0.479 74 T N 1.639 116.164 114.554 -0.048 0.000 2.924 74 T HA 0.775 5.125 4.350 0.000 0.000 0.291 74 T C -1.103 173.458 174.700 -0.232 0.000 1.045 74 T CA -0.803 61.248 62.100 -0.082 0.000 1.015 74 T CB 1.437 70.242 68.868 -0.105 0.000 1.103 74 T HN 0.627 nan 8.240 nan 0.000 0.496 75 L N 2.059 122.914 121.223 -0.614 0.000 2.381 75 L HA 0.521 4.861 4.340 0.000 0.000 0.274 75 L C -1.026 175.550 176.870 -0.489 0.000 0.988 75 L CA -0.450 53.927 54.840 -0.771 0.000 0.824 75 L CB 1.418 42.473 42.059 -1.675 0.000 1.263 75 L HN 0.840 nan 8.230 nan 0.000 0.410 76 H N 6.221 125.117 119.070 -0.290 0.000 2.466 76 H HA 0.499 5.056 4.556 0.000 0.000 0.338 76 H C -0.849 174.412 175.328 -0.112 0.000 1.091 76 H CA -0.699 55.244 56.048 -0.175 0.000 1.207 76 H CB 2.016 31.709 29.762 -0.115 0.000 1.466 76 H HN 0.489 nan 8.280 nan 0.000 0.493 77 I N 3.129 123.690 120.570 -0.014 0.000 2.339 77 I HA 0.118 4.288 4.170 0.000 0.000 0.290 77 I C 0.246 176.347 176.117 -0.028 0.000 0.994 77 I CA -0.454 60.846 61.300 0.001 0.000 1.191 77 I CB 1.587 39.574 38.000 -0.022 0.000 1.343 77 I HN 0.458 nan 8.210 nan 0.000 0.458 78 T N 4.788 119.312 114.554 -0.050 0.000 2.889 78 T HA 0.422 4.772 4.350 0.000 0.000 0.291 78 T C 0.576 175.235 174.700 -0.068 0.000 0.995 78 T CA -0.190 61.880 62.100 -0.051 0.000 1.092 78 T CB 1.335 70.169 68.868 -0.056 0.000 0.954 78 T HN 0.844 nan 8.240 nan 0.000 0.506 79 A N 3.009 125.800 122.820 -0.049 0.000 2.203 79 A HA -0.109 4.212 4.320 0.000 0.000 0.279 79 A C 0.857 178.410 177.584 -0.051 0.000 1.396 79 A CA 0.443 52.452 52.037 -0.046 0.000 0.747 79 A CB -2.342 16.629 19.000 -0.049 0.000 1.151 79 A HN 1.186 nan 8.150 nan 0.000 0.345 80 T N -0.748 113.783 114.554 -0.038 0.000 2.939 80 T HA 0.460 4.811 4.350 0.000 0.000 0.319 80 T C 0.375 175.064 174.700 -0.018 0.000 1.082 80 T CA 0.394 62.479 62.100 -0.024 0.000 1.133 80 T CB 0.912 69.775 68.868 -0.008 0.000 1.019 80 T HN 0.783 nan 8.240 nan 0.000 0.548 81 L N 2.152 123.373 121.223 -0.004 0.000 2.279 81 L HA 0.449 4.790 4.340 0.000 0.000 0.262 81 L C 1.401 178.285 176.870 0.023 0.000 1.019 81 L CA -1.266 53.574 54.840 -0.000 0.000 0.823 81 L CB 1.255 43.309 42.059 -0.007 0.000 1.358 81 L HN 0.518 nan 8.230 nan 0.000 0.432 82 L N 0.585 121.816 121.223 0.012 0.000 2.012 82 L HA -0.171 4.169 4.340 0.000 0.000 0.210 82 L C 1.719 178.617 176.870 0.046 0.000 1.073 82 L CA 1.975 56.826 54.840 0.019 0.000 0.748 82 L CB -0.629 41.428 42.059 -0.004 0.000 0.891 82 L HN 0.610 nan 8.230 nan 0.000 0.431 83 D N -0.191 120.239 120.400 0.051 0.000 2.384 83 D HA -0.137 4.504 4.640 0.000 0.000 0.222 83 D C 1.394 177.768 176.300 0.123 0.000 0.976 83 D CA 0.810 54.853 54.000 0.072 0.000 0.915 83 D CB -0.183 40.655 40.800 0.064 0.000 0.896 83 D HN 0.491 nan 8.370 nan 0.000 0.523 84 D N 0.040 120.532 120.400 0.153 0.000 2.348 84 D HA -0.051 4.589 4.640 0.000 0.000 0.216 84 D C 0.247 176.712 176.300 0.276 0.000 0.970 84 D CA 0.443 54.604 54.000 0.269 0.000 0.889 84 D CB -0.172 40.770 40.800 0.236 0.000 0.912 84 D HN 0.065 nan 8.370 nan 0.000 0.524 85 T N 1.594 116.247 114.554 0.164 0.000 2.792 85 T HA 0.383 4.733 4.350 0.000 0.000 0.286 85 T C 0.283 175.048 174.700 0.109 0.000 0.970 85 T CA 0.136 62.319 62.100 0.139 0.000 1.187 85 T CB 0.452 69.371 68.868 0.085 0.000 0.915 85 T HN 0.178 nan 8.240 nan 0.000 0.529 86 A N 3.404 126.294 122.820 0.116 0.000 2.452 86 A HA 0.622 4.942 4.320 0.000 0.000 0.294 86 A C -0.393 177.167 177.584 -0.041 0.000 1.010 86 A CA -1.023 50.990 52.037 -0.041 0.000 0.613 86 A CB 0.798 19.654 19.000 -0.240 0.000 1.363 86 A HN 0.522 nan 8.150 nan 0.000 0.463 87 T N 1.010 115.475 114.554 -0.148 0.000 2.829 87 T HA 0.628 4.979 4.350 0.000 0.000 0.282 87 T C -1.424 173.165 174.700 -0.185 0.000 0.990 87 T CA 0.366 62.444 62.100 -0.037 0.000 1.028 87 T CB 0.273 69.144 68.868 0.004 0.000 0.951 87 T HN 0.352 nan 8.240 nan 0.000 0.460 88 Y N 2.361 122.758 120.300 0.162 0.000 2.341 88 Y HA 0.588 5.138 4.550 0.000 0.000 0.338 88 Y C 0.137 176.213 175.900 0.293 0.000 0.965 88 Y CA -0.972 57.278 58.100 0.250 0.000 1.108 88 Y CB 0.993 39.609 38.460 0.259 0.000 1.180 88 Y HN 0.443 nan 8.280 nan 0.000 0.458 89 I N 3.264 124.061 120.570 0.377 0.000 2.465 89 I HA 0.313 4.483 4.170 0.000 0.000 0.291 89 I C -0.750 175.366 176.117 -0.001 0.000 1.014 89 I CA -0.751 60.676 61.300 0.213 0.000 1.093 89 I CB 1.532 39.676 38.000 0.241 0.000 1.267 89 I HN 0.578 nan 8.210 nan 0.000 0.431 90 c N 7.384 125.803 118.600 -0.302 0.000 2.388 90 c HA 0.761 5.331 4.570 0.000 0.000 0.362 90 c C -0.095 173.760 174.090 -0.391 0.000 1.266 90 c CA -0.074 55.815 56.329 -0.734 0.000 2.028 90 c CB 0.189 42.186 42.510 -0.855 0.000 2.440 90 c HN 0.578 nan 8.230 nan 0.000 0.547 91 V N 6.826 126.463 119.914 -0.460 0.000 2.623 91 V HA 0.476 4.596 4.120 0.000 0.000 0.304 91 V C -0.428 175.387 176.094 -0.465 0.000 1.054 91 V CA -0.516 61.514 62.300 -0.450 0.000 0.882 91 V CB 1.546 33.071 31.823 -0.497 0.000 1.002 91 V HN 0.718 nan 8.190 nan 0.000 0.424 92 V N 2.894 122.540 119.914 -0.446 0.000 2.483 92 V HA 0.847 4.967 4.120 0.000 0.000 0.295 92 V C 0.714 176.559 176.094 -0.415 0.000 1.035 92 V CA -0.239 61.752 62.300 -0.515 0.000 0.896 92 V CB 1.912 33.364 31.823 -0.620 0.000 0.986 92 V HN 1.003 nan 8.190 nan 0.000 0.447 93 G N 1.689 110.099 108.800 -0.650 0.000 2.470 93 G HA2 0.540 4.500 3.960 0.000 0.000 0.320 93 G HA3 0.540 4.500 3.960 0.000 0.000 0.320 93 G C -0.116 174.561 174.900 -0.371 0.000 1.245 93 G CA -0.410 44.358 45.100 -0.553 0.000 0.935 93 G HN 0.834 nan 8.290 nan 0.000 0.476 94 D N 0.487 120.819 120.400 -0.113 0.000 2.340 94 D HA 0.112 4.752 4.640 0.000 0.000 0.217 94 D C 0.764 177.054 176.300 -0.016 0.000 1.081 94 D CA -0.045 53.915 54.000 -0.067 0.000 0.842 94 D CB 0.564 41.364 40.800 -0.000 0.000 0.934 94 D HN 0.114 nan 8.370 nan 0.000 0.511 95 R N -0.685 119.822 120.500 0.013 0.000 2.808 95 R HA 0.577 4.917 4.340 0.000 0.000 0.272 95 R C 0.709 177.073 176.300 0.107 0.000 0.995 95 R CA -0.657 55.472 56.100 0.049 0.000 0.917 95 R CB 1.376 31.703 30.300 0.045 0.000 1.217 95 R HN 0.022 nan 8.270 nan 0.000 0.471 96 G N 0.158 109.008 108.800 0.083 0.000 3.279 96 G HA2 0.037 3.997 3.960 0.000 0.000 0.230 96 G HA3 0.037 3.997 3.960 0.000 0.000 0.230 96 G C 0.137 175.062 174.900 0.040 0.000 1.230 96 G CA 0.502 45.646 45.100 0.074 0.000 0.891 96 G HN 0.513 nan 8.290 nan 0.000 0.518 97 S N -2.650 113.080 115.700 0.050 0.000 2.688 97 S HA 0.611 5.081 4.470 0.000 0.000 0.275 97 S C 0.972 175.595 174.600 0.039 0.000 1.175 97 S CA 0.229 58.447 58.200 0.031 0.000 0.818 97 S CB 1.049 64.263 63.200 0.023 0.000 1.157 97 S HN 0.551 nan 8.310 nan 0.000 0.482 98 A N 0.267 123.103 122.820 0.027 0.000 2.225 98 A HA 0.204 4.524 4.320 0.000 0.000 0.215 98 A C 1.750 179.351 177.584 0.028 0.000 1.164 98 A CA 0.788 52.842 52.037 0.029 0.000 0.710 98 A CB -1.088 17.924 19.000 0.021 0.000 0.780 98 A HN 0.768 nan 8.150 nan 0.000 0.473 99 L N -0.701 120.539 121.223 0.027 0.000 2.456 99 L HA -0.008 4.332 4.340 0.000 0.000 0.224 99 L C 1.834 178.721 176.870 0.028 0.000 1.148 99 L CA 0.103 54.958 54.840 0.024 0.000 0.825 99 L CB -0.697 41.375 42.059 0.022 0.000 0.937 99 L HN 0.493 nan 8.230 nan 0.000 0.450 104 L N 3.372 124.513 121.223 -0.137 0.000 2.326 104 L HA 0.436 4.777 4.340 0.000 0.000 0.278 104 L C 0.259 176.939 176.870 -0.316 0.000 1.092 104 L CA -0.434 54.274 54.840 -0.219 0.000 0.810 104 L CB 0.672 42.558 42.059 -0.289 0.000 1.153 104 L HN 0.356 nan 8.230 nan 0.000 0.439 105 H N 4.102 123.014 119.070 -0.263 0.000 2.638 105 H HA 0.284 4.840 4.556 0.000 0.000 0.303 105 H C -0.914 174.313 175.328 -0.168 0.000 1.034 105 H CA -0.508 55.470 56.048 -0.117 0.000 1.225 105 H CB 0.851 30.550 29.762 -0.105 0.000 1.394 105 H HN 0.323 nan 8.280 nan 0.000 0.477 106 F N 1.220 121.177 119.950 0.012 0.000 2.410 106 F HA 0.271 4.798 4.527 0.000 0.000 0.348 106 F C 1.476 177.271 175.800 -0.009 0.000 1.106 106 F CA -0.309 57.686 58.000 -0.009 0.000 1.163 106 F CB 1.088 40.073 39.000 -0.024 0.000 1.129 106 F HN 0.496 nan 8.300 nan 0.000 0.516 107 G N 0.929 109.802 108.800 0.122 0.000 2.606 107 G HA2 0.396 4.356 3.960 0.000 0.000 0.252 107 G HA3 0.396 4.356 3.960 0.000 0.000 0.252 107 G C 0.616 175.584 174.900 0.113 0.000 1.206 107 G CA -0.148 45.001 45.100 0.082 0.000 0.861 107 G HN 0.884 nan 8.290 nan 0.000 0.561 108 A N -0.368 122.502 122.820 0.084 0.000 2.119 108 A HA 0.549 4.870 4.320 0.000 0.000 0.216 108 A C 1.490 179.121 177.584 0.080 0.000 1.152 108 A CA 1.511 53.590 52.037 0.071 0.000 0.708 108 A CB -0.747 18.288 19.000 0.057 0.000 0.805 108 A HN 2.536 nan 8.150 nan 0.000 0.460 109 G N -2.733 106.128 108.800 0.102 0.000 2.555 109 G HA2 0.189 4.149 3.960 0.000 0.000 0.686 109 G HA3 0.189 4.149 3.960 0.000 0.000 0.686 109 G C -0.555 174.441 174.900 0.161 0.000 1.275 109 G CA -0.376 44.808 45.100 0.139 0.000 0.871 109 G HN 0.616 nan 8.290 nan 0.000 0.603 110 T N 1.006 115.695 114.554 0.225 0.000 2.841 110 T HA 0.541 4.892 4.350 0.000 0.000 0.285 110 T C -0.062 174.776 174.700 0.231 0.000 0.991 110 T CA -0.380 61.849 62.100 0.216 0.000 0.966 110 T CB 1.697 70.712 68.868 0.244 0.000 0.962 110 T HN 0.695 nan 8.240 nan 0.000 0.438 111 Q N 3.455 123.353 119.800 0.164 0.000 2.322 111 Q HA 0.461 4.802 4.340 0.000 0.000 0.256 111 Q C -1.258 174.838 176.000 0.161 0.000 0.960 111 Q CA -0.704 55.191 55.803 0.154 0.000 0.934 111 Q CB 0.656 29.454 28.738 0.100 0.000 1.200 111 Q HN 0.495 nan 8.270 nan 0.000 0.435 112 L N 5.939 127.293 121.223 0.218 0.000 2.296 112 L HA 0.548 4.888 4.340 0.000 0.000 0.286 112 L C -1.371 175.585 176.870 0.143 0.000 1.023 112 L CA -0.198 54.749 54.840 0.178 0.000 0.812 112 L CB 1.304 43.501 42.059 0.229 0.000 1.223 112 L HN 0.624 nan 8.230 nan 0.000 0.421 113 I N 5.497 126.124 120.570 0.095 0.000 2.433 113 I HA 0.424 4.594 4.170 0.000 0.000 0.292 113 I C -0.820 175.332 176.117 0.059 0.000 1.001 113 I CA -0.834 60.511 61.300 0.076 0.000 1.119 113 I CB 2.026 40.062 38.000 0.061 0.000 1.289 113 I HN 0.253 nan 8.210 nan 0.000 0.438 114 V N 6.871 126.818 119.914 0.054 0.000 2.347 114 V HA 0.336 4.456 4.120 0.000 0.000 0.280 114 V C 0.176 176.282 176.094 0.021 0.000 1.021 114 V CA -0.691 61.630 62.300 0.036 0.000 0.847 114 V CB 1.473 33.319 31.823 0.039 0.000 0.990 114 V HN 0.388 nan 8.190 nan 0.000 0.444 115 I N 8.472 129.050 120.570 0.012 0.000 2.452 115 I HA 0.250 4.420 4.170 0.000 0.000 0.287 115 I C -1.816 174.291 176.117 -0.016 0.000 1.079 115 I CA -2.686 58.615 61.300 0.002 0.000 1.387 115 I CB 0.862 38.866 38.000 0.006 0.000 1.404 115 I HN 0.400 nan 8.210 nan 0.000 0.522 116 P HA 0.082 nan 4.420 nan 0.000 0.275 116 P C -0.419 176.838 177.300 -0.070 0.000 1.227 116 P CA -0.383 62.683 63.100 -0.057 0.000 0.781 116 P CB 1.164 32.814 31.700 -0.083 0.000 0.906 117 D N 2.397 122.754 120.400 -0.071 0.000 2.351 117 D HA 0.172 4.812 4.640 0.000 0.000 0.251 117 D C -0.279 175.954 176.300 -0.113 0.000 1.137 117 D CA 0.029 53.985 54.000 -0.074 0.000 0.879 117 D CB 0.307 41.073 40.800 -0.057 0.000 1.181 117 D HN 0.109 nan 8.370 nan 0.000 0.448 118 I N 4.852 125.355 120.570 -0.111 0.000 2.330 118 I HA 0.077 4.247 4.170 0.000 0.000 0.286 118 I C 1.292 177.346 176.117 -0.105 0.000 1.025 118 I CA -0.383 60.827 61.300 -0.150 0.000 1.197 118 I CB 1.427 39.324 38.000 -0.171 0.000 1.358 118 I HN 0.357 nan 8.210 nan 0.000 0.467 119 Q N 4.020 123.755 119.800 -0.108 0.000 2.163 119 Q HA 0.034 4.374 4.340 0.000 0.000 0.198 119 Q C -0.082 175.897 176.000 -0.035 0.000 0.954 119 Q CA 1.135 56.903 55.803 -0.058 0.000 0.851 119 Q CB 0.264 28.974 28.738 -0.047 0.000 0.928 119 Q HN 0.612 nan 8.270 nan 0.000 0.459 120 N N 1.351 120.030 118.700 -0.036 0.000 2.690 120 N HA 0.198 4.938 4.740 0.000 0.000 0.255 120 N C -2.688 172.820 175.510 -0.003 0.000 1.195 120 N CA -0.800 52.250 53.050 -0.000 0.000 0.790 120 N CB 1.513 40.023 38.487 0.039 0.000 1.216 120 N HN -0.001 nan 8.380 nan 0.000 0.528 121 P HA 0.194 nan 4.420 nan 0.000 0.276 121 P C -0.839 176.465 177.300 0.008 0.000 1.235 121 P CA 0.147 63.234 63.100 -0.022 0.000 0.772 121 P CB 1.322 33.014 31.700 -0.013 0.000 0.871 122 D N 3.249 123.656 120.400 0.011 0.000 2.849 122 D HA 0.194 4.834 4.640 0.000 0.000 0.314 122 D C -2.441 173.878 176.300 0.032 0.000 1.210 122 D CA -1.944 52.074 54.000 0.030 0.000 0.756 122 D CB 0.356 41.185 40.800 0.049 0.000 1.222 122 D HN 0.169 nan 8.370 nan 0.000 0.521 123 P HA 0.292 nan 4.420 nan 0.000 0.260 123 P C -0.804 176.508 177.300 0.019 0.000 1.185 123 P CA 0.032 63.150 63.100 0.031 0.000 0.763 123 P CB 1.024 32.795 31.700 0.118 0.000 0.776 124 A N 3.520 126.297 122.820 -0.072 0.000 2.549 124 A HA 0.585 4.906 4.320 0.000 0.000 0.297 124 A C -1.208 176.130 177.584 -0.411 0.000 1.061 124 A CA -0.618 51.229 52.037 -0.317 0.000 0.690 124 A CB 1.693 20.434 19.000 -0.431 0.000 1.287 124 A HN 0.260 nan 8.150 nan 0.000 0.402 125 V N 2.439 121.963 119.914 -0.650 0.000 2.378 125 V HA 0.471 4.591 4.120 0.000 0.000 0.288 125 V C -1.286 174.605 176.094 -0.338 0.000 1.016 125 V CA -0.303 61.803 62.300 -0.325 0.000 0.840 125 V CB 0.534 32.287 31.823 -0.117 0.000 0.994 125 V HN 0.736 nan 8.190 nan 0.000 0.431 126 Y N 2.359 122.740 120.300 0.134 0.000 2.457 126 Y HA 0.602 5.152 4.550 0.000 0.000 0.333 126 Y C 0.307 176.289 175.900 0.138 0.000 1.119 126 Y CA -0.935 57.230 58.100 0.109 0.000 1.143 126 Y CB 1.457 39.985 38.460 0.114 0.000 1.230 126 Y HN 0.548 nan 8.280 nan 0.000 0.469 127 Q N 2.089 122.056 119.800 0.279 0.000 2.325 127 Q HA 0.590 4.930 4.340 0.000 0.000 0.262 127 Q C -2.047 174.056 176.000 0.171 0.000 0.968 127 Q CA -0.755 55.170 55.803 0.204 0.000 0.877 127 Q CB 0.721 29.547 28.738 0.146 0.000 1.253 127 Q HN 0.592 nan 8.270 nan 0.000 0.448 128 L N 3.472 124.793 121.223 0.164 0.000 2.329 128 L HA 0.567 4.908 4.340 0.000 0.000 0.279 128 L C -0.353 176.573 176.870 0.093 0.000 1.014 128 L CA -0.628 54.282 54.840 0.116 0.000 0.814 128 L CB 1.454 43.582 42.059 0.115 0.000 1.257 128 L HN 0.531 nan 8.230 nan 0.000 0.424 129 R N 1.112 121.651 120.500 0.065 0.000 2.368 129 R HA 0.257 4.598 4.340 0.000 0.000 0.302 129 R C -0.538 175.781 176.300 0.031 0.000 1.002 129 R CA -0.847 55.284 56.100 0.051 0.000 0.929 129 R CB 1.075 31.401 30.300 0.043 0.000 1.073 129 R HN 0.620 nan 8.270 nan 0.000 0.464 130 D N 1.258 121.672 120.400 0.023 0.000 2.493 130 D HA -0.079 4.562 4.640 0.000 0.000 0.240 130 D C 0.900 177.202 176.300 0.004 0.000 1.142 130 D CA 0.417 54.418 54.000 0.002 0.000 0.872 130 D CB 0.983 41.780 40.800 -0.005 0.000 1.173 130 D HN 0.547 nan 8.370 nan 0.000 0.467 131 S N 2.959 118.657 115.700 -0.004 0.000 2.402 131 S HA -0.173 4.298 4.470 0.000 0.000 0.229 131 S C 1.965 176.564 174.600 -0.002 0.000 1.021 131 S CA 1.507 59.706 58.200 -0.002 0.000 0.974 131 S CB -0.195 63.001 63.200 -0.007 0.000 0.800 131 S HN 0.610 nan 8.310 nan 0.000 0.484 132 K N 0.952 121.349 120.400 -0.006 0.000 2.141 132 K HA 0.393 4.714 4.320 0.000 0.000 0.202 132 K C 1.291 177.891 176.600 0.000 0.000 1.045 132 K CA 0.963 57.247 56.287 -0.004 0.000 0.971 132 K CB -0.693 31.802 32.500 -0.009 0.000 0.795 132 K HN 0.393 nan 8.250 nan 0.000 0.459 133 S N 0.987 116.688 115.700 0.001 0.000 2.423 133 S HA 0.268 4.738 4.470 0.000 0.000 0.317 133 S C 0.960 175.569 174.600 0.015 0.000 1.065 133 S CA -0.203 58.001 58.200 0.007 0.000 1.111 133 S CB 1.403 64.607 63.200 0.006 0.000 0.968 133 S HN 0.507 nan 8.310 nan 0.000 0.474 134 S N 2.988 118.698 115.700 0.017 0.000 2.383 134 S HA -0.180 4.291 4.470 0.000 0.000 0.229 134 S C 1.347 175.967 174.600 0.033 0.000 1.030 134 S CA 2.076 60.290 58.200 0.024 0.000 1.002 134 S CB -0.269 62.944 63.200 0.021 0.000 0.829 134 S HN 0.847 nan 8.310 nan 0.000 0.467 135 D N 0.319 120.739 120.400 0.033 0.000 2.347 135 D HA 0.075 4.715 4.640 0.000 0.000 0.213 135 D C 0.447 176.781 176.300 0.057 0.000 0.985 135 D CA 0.422 54.448 54.000 0.044 0.000 0.879 135 D CB -0.009 40.814 40.800 0.038 0.000 0.919 135 D HN 0.168 nan 8.370 nan 0.000 0.526 136 K N 0.680 121.109 120.400 0.049 0.000 2.143 136 K HA 0.506 4.826 4.320 0.000 0.000 0.272 136 K C -0.005 176.639 176.600 0.073 0.000 1.001 136 K CA -0.288 56.033 56.287 0.058 0.000 0.915 136 K CB 1.712 34.228 32.500 0.027 0.000 1.047 136 K HN 0.258 nan 8.250 nan 0.000 0.458 137 S N -0.692 115.077 115.700 0.114 0.000 2.607 137 S HA 0.639 5.109 4.470 0.000 0.000 0.273 137 S C -0.449 174.273 174.600 0.203 0.000 1.148 137 S CA -0.947 57.337 58.200 0.141 0.000 0.833 137 S CB 1.256 64.551 63.200 0.160 0.000 1.130 137 S HN 0.335 nan 8.310 nan 0.000 0.470 138 V N -2.303 117.737 119.914 0.211 0.000 3.046 138 V HA 0.887 5.007 4.120 0.000 0.000 0.316 138 V C -0.470 175.828 176.094 0.339 0.000 1.104 138 V CA -0.909 61.576 62.300 0.309 0.000 1.006 138 V CB 0.931 32.890 31.823 0.227 0.000 1.058 138 V HN 1.168 nan 8.190 nan 0.000 0.440 139 c N 2.969 121.819 118.600 0.416 0.000 2.382 139 c HA 0.797 5.367 4.570 0.000 0.000 0.327 139 c C -0.285 174.106 174.090 0.500 0.000 1.250 139 c CA -0.389 56.173 56.329 0.389 0.000 1.707 139 c CB 0.455 43.145 42.510 0.301 0.000 2.272 139 c HN 0.924 nan 8.230 nan 0.000 0.506 140 L N 4.122 125.625 121.223 0.466 0.000 2.345 140 L HA 0.594 4.934 4.340 0.000 0.000 0.274 140 L C -0.950 176.168 176.870 0.414 0.000 0.999 140 L CA -0.153 54.958 54.840 0.451 0.000 0.849 140 L CB 0.339 42.619 42.059 0.368 0.000 1.220 140 L HN 0.616 nan 8.230 nan 0.000 0.422 141 F N 4.620 124.654 119.950 0.139 0.000 2.424 141 F HA 0.696 5.224 4.527 0.000 0.000 0.356 141 F C 0.129 175.982 175.800 0.088 0.000 1.110 141 F CA 0.001 57.901 58.000 -0.166 0.000 1.161 141 F CB 0.986 39.422 39.000 -0.940 0.000 1.115 141 F HN 0.622 nan 8.300 nan 0.000 0.507 142 T N 3.463 117.921 114.554 -0.160 0.000 2.816 142 T HA 0.371 4.721 4.350 0.000 0.000 0.299 142 T C -1.040 173.520 174.700 -0.233 0.000 1.230 142 T CA -0.414 61.595 62.100 -0.151 0.000 1.007 142 T CB 1.020 69.933 68.868 0.074 0.000 1.289 142 T HN 0.539 nan 8.240 nan 0.000 0.508 143 D N 0.304 120.524 120.400 -0.299 0.000 2.945 143 D HA -0.134 4.506 4.640 0.000 0.000 0.225 143 D C -0.143 176.007 176.300 -0.250 0.000 1.158 143 D CA 1.454 55.317 54.000 -0.229 0.000 0.805 143 D CB -2.163 38.633 40.800 -0.007 0.000 1.098 143 D HN 0.511 nan 8.370 nan 0.000 0.426 144 F N -0.026 119.710 119.950 -0.356 0.000 2.370 144 F HA 0.535 5.062 4.527 0.000 0.000 0.324 144 F C 1.066 176.755 175.800 -0.185 0.000 1.116 144 F CA -1.299 56.523 58.000 -0.298 0.000 1.123 144 F CB 0.687 39.410 39.000 -0.462 0.000 1.238 144 F HN -0.175 nan 8.300 nan 0.000 0.536 145 D N 0.043 120.493 120.400 0.083 0.000 2.440 145 D HA 0.151 4.791 4.640 0.000 0.000 0.269 145 D C 0.400 176.765 176.300 0.108 0.000 1.249 145 D CA -0.657 53.349 54.000 0.010 0.000 1.055 145 D CB 0.417 41.224 40.800 0.013 0.000 1.104 145 D HN 0.504 nan 8.370 nan 0.000 0.561 146 S N -1.861 113.868 115.700 0.049 0.000 2.575 146 S HA 0.057 4.528 4.470 0.000 0.000 0.215 146 S C 1.841 176.495 174.600 0.091 0.000 0.966 146 S CA 0.704 58.945 58.200 0.069 0.000 0.911 146 S CB -0.168 63.039 63.200 0.011 0.000 0.780 146 S HN 0.606 nan 8.310 nan 0.000 0.514 147 Q N 0.990 120.841 119.800 0.085 0.000 2.297 147 Q HA 0.076 4.416 4.340 0.000 0.000 0.204 147 Q C 1.122 177.170 176.000 0.081 0.000 0.962 147 Q CA 0.959 56.804 55.803 0.070 0.000 0.879 147 Q CB -1.037 27.733 28.738 0.053 0.000 0.947 147 Q HN 0.435 nan 8.270 nan 0.000 0.462 148 T N 2.249 116.878 114.554 0.125 0.000 2.814 148 T HA 0.307 4.657 4.350 0.000 0.000 0.297 148 T C -0.318 174.393 174.700 0.018 0.000 0.956 148 T CA -0.540 61.594 62.100 0.056 0.000 1.123 148 T CB 0.292 69.165 68.868 0.009 0.000 0.902 148 T HN 0.474 nan 8.240 nan 0.000 0.528 149 N N 2.351 121.040 118.700 -0.018 0.000 2.400 149 N HA 0.342 5.082 4.740 0.000 0.000 0.288 149 N C -0.835 174.654 175.510 -0.036 0.000 1.024 149 N CA -0.436 52.614 53.050 -0.000 0.000 0.894 149 N CB 2.036 40.536 38.487 0.021 0.000 1.173 149 N HN 0.253 nan 8.380 nan 0.000 0.487 150 V N 1.994 121.908 119.914 -0.001 0.000 2.320 150 V HA 0.186 4.306 4.120 0.000 0.000 0.265 150 V C 0.573 176.713 176.094 0.076 0.000 1.048 150 V CA -0.441 61.878 62.300 0.032 0.000 0.865 150 V CB 0.490 32.367 31.823 0.091 0.000 1.043 150 V HN 0.546 nan 8.190 nan 0.000 0.474 151 S N 4.084 119.823 115.700 0.064 0.000 2.617 151 S HA 0.350 4.820 4.470 0.000 0.000 0.269 151 S C 0.090 174.729 174.600 0.065 0.000 1.292 151 S CA -0.705 57.527 58.200 0.054 0.000 1.010 151 S CB 0.868 64.085 63.200 0.027 0.000 0.944 151 S HN 0.710 nan 8.310 nan 0.000 0.536 152 Q N 1.181 121.000 119.800 0.031 0.000 2.354 152 Q HA 0.253 4.593 4.340 0.000 0.000 0.244 152 Q C 0.378 176.356 176.000 -0.035 0.000 0.969 152 Q CA -0.083 55.719 55.803 -0.002 0.000 0.885 152 Q CB 0.795 29.526 28.738 -0.013 0.000 1.241 152 Q HN 0.589 nan 8.270 nan 0.000 0.461 153 S N 0.260 115.910 115.700 -0.083 0.000 2.600 153 S HA 0.256 4.726 4.470 0.000 0.000 0.265 153 S C 1.264 175.806 174.600 -0.096 0.000 1.325 153 S CA 0.415 58.554 58.200 -0.101 0.000 1.002 153 S CB 0.676 63.786 63.200 -0.149 0.000 0.921 153 S HN 0.654 nan 8.310 nan 0.000 0.554 154 K N 1.329 121.678 120.400 -0.084 0.000 2.217 154 K HA 0.023 4.343 4.320 0.000 0.000 0.202 154 K C 0.592 177.134 176.600 -0.096 0.000 1.051 154 K CA 1.439 57.680 56.287 -0.076 0.000 0.952 154 K CB -0.505 31.959 32.500 -0.060 0.000 0.736 154 K HN 0.758 nan 8.250 nan 0.000 0.453 155 D N 0.141 120.468 120.400 -0.123 0.000 2.280 155 D HA 0.091 4.731 4.640 0.000 0.000 0.243 155 D C 0.813 176.975 176.300 -0.231 0.000 1.129 155 D CA 0.417 54.327 54.000 -0.151 0.000 0.848 155 D CB 1.621 42.340 40.800 -0.136 0.000 1.107 155 D HN 0.271 nan 8.370 nan 0.000 0.471 156 S N 2.179 117.750 115.700 -0.215 0.000 2.607 156 S HA -0.042 4.429 4.470 0.000 0.000 0.224 156 S C 0.805 175.157 174.600 -0.413 0.000 0.969 156 S CA 0.169 58.207 58.200 -0.270 0.000 0.927 156 S CB 0.289 63.392 63.200 -0.161 0.000 0.772 156 S HN 0.407 nan 8.310 nan 0.000 0.533 157 D N 1.024 121.188 120.400 -0.394 0.000 2.360 157 D HA 0.216 4.856 4.640 0.000 0.000 0.210 157 D C -0.163 175.726 176.300 -0.686 0.000 1.047 157 D CA 0.210 53.941 54.000 -0.449 0.000 0.854 157 D CB 0.796 41.461 40.800 -0.224 0.000 0.936 157 D HN 0.264 nan 8.370 nan 0.000 0.514 158 V N 1.636 121.139 119.914 -0.686 0.000 2.439 158 V HA 0.176 4.296 4.120 0.000 0.000 0.282 158 V C -0.626 174.906 176.094 -0.937 0.000 1.039 158 V CA -0.555 61.318 62.300 -0.711 0.000 0.913 158 V CB 0.849 32.445 31.823 -0.378 0.000 0.983 158 V HN -0.035 nan 8.190 nan 0.000 0.460 159 Y N 4.924 124.783 120.300 -0.735 0.000 2.335 159 Y HA 0.674 5.224 4.550 0.000 0.000 0.338 159 Y C 0.119 175.577 175.900 -0.736 0.000 0.977 159 Y CA -0.734 56.843 58.100 -0.873 0.000 1.114 159 Y CB 1.447 38.966 38.460 -1.569 0.000 1.182 159 Y HN 0.418 nan 8.280 nan 0.000 0.463 160 I N 3.477 123.896 120.570 -0.252 0.000 2.439 160 I HA 0.262 4.432 4.170 0.000 0.000 0.285 160 I C -0.013 176.155 176.117 0.084 0.000 1.021 160 I CA -0.845 60.430 61.300 -0.041 0.000 1.091 160 I CB 2.022 40.033 38.000 0.019 0.000 1.242 160 I HN 0.632 nan 8.210 nan 0.000 0.439 161 T N 0.581 115.263 114.554 0.213 0.000 2.828 161 T HA 0.235 4.585 4.350 0.000 0.000 0.290 161 T C -0.177 174.664 174.700 0.235 0.000 1.019 161 T CA -0.523 61.724 62.100 0.244 0.000 1.031 161 T CB 1.745 70.808 68.868 0.324 0.000 1.001 161 T HN 0.468 nan 8.240 nan 0.000 0.531 162 D N 0.095 120.610 120.400 0.192 0.000 2.354 162 D HA 0.220 4.860 4.640 0.000 0.000 0.247 162 D C 0.311 176.733 176.300 0.203 0.000 1.138 162 D CA -0.648 53.458 54.000 0.177 0.000 0.958 162 D CB 0.797 41.676 40.800 0.133 0.000 1.144 162 D HN 0.754 nan 8.370 nan 0.000 0.458 163 K N -0.006 120.523 120.400 0.214 0.000 2.440 163 K HA 0.231 4.552 4.320 0.000 0.000 0.270 163 K C -0.791 175.905 176.600 0.160 0.000 0.980 163 K CA -0.533 55.912 56.287 0.262 0.000 0.953 163 K CB 0.445 33.161 32.500 0.360 0.000 0.925 163 K HN 0.317 nan 8.250 nan 0.000 0.497 164 C N 2.368 121.733 119.300 0.108 0.000 2.931 164 C HA 0.304 4.765 4.460 0.000 0.000 0.370 164 C C -1.089 173.890 174.990 -0.019 0.000 1.071 164 C CA -0.777 58.272 59.018 0.053 0.000 1.266 164 C CB 1.347 29.134 27.740 0.078 0.000 1.691 164 C HN 0.751 nan 8.230 nan 0.000 0.511 165 V N 7.857 127.749 119.914 -0.036 0.000 2.383 165 V HA 0.685 4.806 4.120 0.000 0.000 0.275 165 V C -0.217 175.847 176.094 -0.051 0.000 1.036 165 V CA -0.184 62.066 62.300 -0.083 0.000 0.889 165 V CB 1.111 32.872 31.823 -0.103 0.000 0.985 165 V HN 0.860 nan 8.190 nan 0.000 0.459 166 L N 4.504 125.695 121.223 -0.053 0.000 2.360 166 L HA 0.823 5.163 4.340 0.000 0.000 0.271 166 L C -0.467 176.389 176.870 -0.023 0.000 1.057 166 L CA -0.118 54.714 54.840 -0.014 0.000 0.803 166 L CB 1.303 43.375 42.059 0.023 0.000 1.207 166 L HN 0.522 nan 8.230 nan 0.000 0.445 167 D N 2.953 123.357 120.400 0.008 0.000 2.505 167 D HA 0.384 5.025 4.640 0.000 0.000 0.250 167 D C -0.994 175.345 176.300 0.065 0.000 1.164 167 D CA -0.287 53.723 54.000 0.016 0.000 0.870 167 D CB 1.186 41.984 40.800 -0.003 0.000 1.160 167 D HN 0.699 nan 8.370 nan 0.000 0.549 168 M N 4.774 124.456 119.600 0.137 0.000 2.725 168 M HA 0.232 4.712 4.480 0.000 0.000 0.322 168 M C 1.644 178.002 176.300 0.096 0.000 1.393 168 M CA -0.412 54.964 55.300 0.126 0.000 1.452 168 M CB 0.779 33.480 32.600 0.169 0.000 1.242 168 M HN 0.140 nan 8.290 nan 0.000 0.487 169 R N 0.004 120.537 120.500 0.056 0.000 2.091 169 R HA -0.132 4.208 4.340 0.000 0.000 0.238 169 R C 2.250 178.572 176.300 0.037 0.000 1.136 169 R CA 1.564 57.688 56.100 0.041 0.000 0.959 169 R CB -0.712 29.604 30.300 0.027 0.000 0.856 169 R HN 0.600 nan 8.270 nan 0.000 0.437 170 S N 1.057 116.775 115.700 0.031 0.000 2.368 170 S HA -0.153 4.317 4.470 0.000 0.000 0.226 170 S C 1.768 176.381 174.600 0.022 0.000 1.044 170 S CA 1.495 59.707 58.200 0.019 0.000 1.062 170 S CB -0.032 63.173 63.200 0.008 0.000 0.931 170 S HN 0.259 nan 8.310 nan 0.000 0.440 171 M N 0.630 120.251 119.600 0.036 0.000 2.494 171 M HA 0.164 4.644 4.480 0.000 0.000 0.232 171 M C 0.163 176.522 176.300 0.099 0.000 1.137 171 M CA 0.275 55.599 55.300 0.041 0.000 1.012 171 M CB 0.088 32.684 32.600 -0.007 0.000 1.567 171 M HN 0.239 nan 8.290 nan 0.000 0.486 172 D N 1.287 121.741 120.400 0.091 0.000 2.735 172 D HA -0.260 4.380 4.640 0.000 0.000 0.235 172 D C -1.126 175.258 176.300 0.140 0.000 1.175 172 D CA 0.738 54.787 54.000 0.082 0.000 0.683 172 D CB -0.688 40.141 40.800 0.048 0.000 1.008 172 D HN 0.399 nan 8.370 nan 0.000 0.416 173 F N 0.523 120.458 119.950 -0.026 0.000 2.574 173 F HA 0.544 5.071 4.527 0.000 0.000 0.313 173 F C -1.054 174.722 175.800 -0.040 0.000 1.130 173 F CA -0.816 57.164 58.000 -0.033 0.000 0.936 173 F CB 1.280 40.261 39.000 -0.032 0.000 1.219 173 F HN -0.151 nan 8.300 nan 0.000 0.445 174 K N 3.638 123.511 120.400 -0.878 0.000 2.375 174 K HA 0.751 5.071 4.320 0.000 0.000 0.249 174 K C -1.367 174.662 176.600 -0.952 0.000 0.942 174 K CA -1.078 54.813 56.287 -0.659 0.000 0.806 174 K CB 2.273 34.561 32.500 -0.353 0.000 1.227 174 K HN 0.664 nan 8.250 nan 0.000 0.430 175 S N 1.098 116.490 115.700 -0.514 0.000 2.533 175 S HA 0.401 4.872 4.470 0.000 0.000 0.271 175 S C -1.006 173.395 174.600 -0.332 0.000 1.143 175 S CA -1.104 56.854 58.200 -0.403 0.000 0.891 175 S CB 1.199 64.305 63.200 -0.156 0.000 1.105 175 S HN 0.479 nan 8.310 nan 0.000 0.468 176 N N 1.481 119.865 118.700 -0.526 0.000 2.515 176 N HA 0.707 5.447 4.740 0.000 0.000 0.279 176 N C -0.571 174.588 175.510 -0.584 0.000 1.164 176 N CA -0.100 52.551 53.050 -0.665 0.000 0.982 176 N CB 1.711 39.413 38.487 -1.309 0.000 1.170 176 N HN 0.900 nan 8.380 nan 0.000 0.474 177 S N -0.852 114.703 115.700 -0.242 0.000 2.550 177 S HA 0.870 5.341 4.470 0.000 0.000 0.270 177 S C -1.270 173.468 174.600 0.230 0.000 1.145 177 S CA -1.012 57.200 58.200 0.021 0.000 0.852 177 S CB 1.874 65.104 63.200 0.049 0.000 1.119 177 S HN 0.709 nan 8.310 nan 0.000 0.465 178 A N 0.812 123.823 122.820 0.318 0.000 2.572 178 A HA 0.862 5.182 4.320 0.000 0.000 0.295 178 A C -1.367 176.509 177.584 0.486 0.000 1.072 178 A CA -0.834 51.428 52.037 0.375 0.000 0.691 178 A CB 1.444 20.674 19.000 0.383 0.000 1.291 178 A HN 1.066 nan 8.150 nan 0.000 0.404 179 V N 0.062 120.294 119.914 0.530 0.000 2.769 179 V HA 0.902 5.022 4.120 0.000 0.000 0.312 179 V C 0.235 176.702 176.094 0.622 0.000 1.061 179 V CA -0.097 62.558 62.300 0.593 0.000 0.931 179 V CB 1.653 33.773 31.823 0.496 0.000 1.010 179 V HN 1.720 nan 8.190 nan 0.000 0.433 180 A N 3.299 126.463 122.820 0.573 0.000 2.486 180 A HA 0.993 5.314 4.320 0.000 0.000 0.300 180 A C -1.479 176.419 177.584 0.524 0.000 1.048 180 A CA -0.586 51.632 52.037 0.301 0.000 0.696 180 A CB 1.621 20.526 19.000 -0.157 0.000 1.278 180 A HN 1.458 nan 8.150 nan 0.000 0.405 181 W N 0.211 121.557 121.300 0.077 0.000 2.988 181 W HA 0.807 5.467 4.660 0.000 0.000 0.355 181 W C -0.864 175.407 176.519 -0.413 0.000 1.233 181 W CA -0.450 56.839 57.345 -0.093 0.000 1.176 181 W CB 1.043 30.516 29.460 0.022 0.000 1.477 181 W HN 1.152 nan 8.180 nan 0.000 0.582 182 S N 0.892 116.334 115.700 -0.430 0.000 2.592 182 S HA 0.186 4.657 4.470 0.000 0.000 0.275 182 S C 0.395 174.902 174.600 -0.155 0.000 1.169 182 S CA -0.459 57.419 58.200 -0.537 0.000 0.958 182 S CB 0.702 63.174 63.200 -1.214 0.000 1.095 182 S HN 0.635 nan 8.310 nan 0.000 0.471 183 N N 2.969 121.670 118.700 0.003 0.000 2.171 183 N HA -0.203 4.538 4.740 0.000 0.000 0.200 183 N C 0.522 176.037 175.510 0.008 0.000 0.991 183 N CA 1.776 54.853 53.050 0.046 0.000 0.906 183 N CB -0.458 38.054 38.487 0.042 0.000 1.060 183 N HN 0.655 nan 8.380 nan 0.000 0.510 184 K N 0.132 120.508 120.400 -0.040 0.000 2.440 184 K HA 0.325 4.645 4.320 0.000 0.000 0.252 184 K C 0.462 177.092 176.600 0.050 0.000 1.044 184 K CA -0.191 56.097 56.287 0.002 0.000 0.962 184 K CB 0.517 33.014 32.500 -0.004 0.000 1.269 184 K HN 0.022 nan 8.250 nan 0.000 0.505 185 S N 0.270 116.022 115.700 0.085 0.000 2.686 185 S HA 0.051 4.521 4.470 0.000 0.000 0.223 185 S C -0.821 173.845 174.600 0.109 0.000 0.885 185 S CA -0.773 57.510 58.200 0.137 0.000 1.115 185 S CB -0.257 63.013 63.200 0.117 0.000 1.459 185 S HN 0.681 nan 8.310 nan 0.000 0.444 186 D N 0.828 121.294 120.400 0.110 0.000 2.427 186 D HA 0.181 4.821 4.640 0.000 0.000 0.224 186 D C -0.107 176.264 176.300 0.118 0.000 1.157 186 D CA -0.452 53.596 54.000 0.080 0.000 0.828 186 D CB -0.172 40.655 40.800 0.045 0.000 0.974 186 D HN 0.510 nan 8.370 nan 0.000 0.498 187 F N 1.420 121.358 119.950 -0.019 0.000 2.467 187 F HA 0.634 5.161 4.527 0.000 0.000 0.336 187 F C -1.034 174.757 175.800 -0.015 0.000 1.123 187 F CA -0.753 57.229 58.000 -0.030 0.000 0.964 187 F CB 1.523 40.505 39.000 -0.031 0.000 1.136 187 F HN 0.014 nan 8.300 nan 0.000 0.447 188 A N 4.203 126.660 122.820 -0.606 0.000 2.435 188 A HA 0.490 4.810 4.320 0.000 0.000 0.296 188 A C 0.339 177.468 177.584 -0.759 0.000 1.147 188 A CA -0.590 51.121 52.037 -0.543 0.000 0.775 188 A CB 0.671 19.525 19.000 -0.242 0.000 1.340 188 A HN 0.983 nan 8.150 nan 0.000 0.427 189 c N -0.213 118.148 118.600 -0.398 0.000 2.440 189 c HA 0.093 4.663 4.570 0.000 0.000 0.278 189 c C 3.088 177.117 174.090 -0.102 0.000 1.295 189 c CA 1.280 57.484 56.329 -0.209 0.000 1.738 189 c CB -1.559 40.969 42.510 0.030 0.000 1.987 189 c HN 0.913 nan 8.230 nan 0.000 0.492 190 A N 1.412 124.133 122.820 -0.165 0.000 1.948 190 A HA -0.244 4.076 4.320 0.000 0.000 0.220 190 A C 1.648 179.029 177.584 -0.338 0.000 1.177 190 A CA 2.057 53.884 52.037 -0.350 0.000 0.636 190 A CB -0.769 18.004 19.000 -0.379 0.000 0.815 190 A HN 0.813 nan 8.150 nan 0.000 0.449 191 N N -0.843 117.673 118.700 -0.306 0.000 2.268 191 N HA 0.383 5.123 4.740 0.000 0.000 0.204 191 N C 1.310 176.651 175.510 -0.281 0.000 1.124 191 N CA 0.308 53.198 53.050 -0.266 0.000 0.838 191 N CB 0.228 38.576 38.487 -0.231 0.000 0.994 191 N HN 0.491 nan 8.380 nan 0.000 0.489 192 A N 0.460 123.077 122.820 -0.339 0.000 1.855 192 A HA 0.028 4.349 4.320 0.000 0.000 0.213 192 A C 1.031 178.330 177.584 -0.475 0.000 1.195 192 A CA 0.937 52.707 52.037 -0.445 0.000 0.610 192 A CB -0.385 18.275 19.000 -0.567 0.000 0.837 192 A HN 0.255 nan 8.150 nan 0.000 0.444 193 F N 0.414 120.304 119.950 -0.100 0.000 2.660 193 F HA 0.160 4.687 4.527 0.000 0.000 0.297 193 F C 1.577 177.289 175.800 -0.147 0.000 1.132 193 F CA -0.453 57.455 58.000 -0.154 0.000 1.372 193 F CB -0.237 38.560 39.000 -0.338 0.000 1.003 193 F HN 0.118 nan 8.300 nan 0.000 0.524 194 N N 1.018 119.697 118.700 -0.035 0.000 2.069 194 N HA -0.274 4.467 4.740 0.000 0.000 0.196 194 N C 1.244 176.734 175.510 -0.034 0.000 1.024 194 N CA 1.457 54.475 53.050 -0.053 0.000 0.869 194 N CB -0.415 38.023 38.487 -0.083 0.000 1.035 194 N HN 0.165 nan 8.380 nan 0.000 0.434 195 N N -0.182 118.500 118.700 -0.029 0.000 2.416 195 N HA 0.114 4.854 4.740 0.000 0.000 0.215 195 N C -1.223 174.286 175.510 -0.002 0.000 1.208 195 N CA 0.034 53.071 53.050 -0.021 0.000 0.834 195 N CB 0.192 38.661 38.487 -0.030 0.000 1.072 195 N HN 0.013 nan 8.380 nan 0.000 0.472 196 S N -0.180 115.520 115.700 0.001 0.000 2.526 196 S HA 0.412 4.882 4.470 0.000 0.000 0.293 196 S C -0.223 174.354 174.600 -0.039 0.000 1.092 196 S CA -0.691 57.500 58.200 -0.014 0.000 0.980 196 S CB 1.648 64.836 63.200 -0.020 0.000 1.048 196 S HN 0.035 nan 8.310 nan 0.000 0.483 197 I N 3.774 124.326 120.570 -0.031 0.000 2.453 197 I HA 0.105 4.275 4.170 0.000 0.000 0.300 197 I C 0.146 176.242 176.117 -0.034 0.000 1.159 197 I CA 0.423 61.710 61.300 -0.023 0.000 1.379 197 I CB -0.696 37.301 38.000 -0.006 0.000 1.460 197 I HN 0.481 nan 8.210 nan 0.000 0.601 198 I N 5.191 125.733 120.570 -0.046 0.000 2.498 198 I HA 0.676 4.846 4.170 0.000 0.000 0.301 198 I C -2.300 173.844 176.117 0.044 0.000 0.984 198 I CA -2.247 59.030 61.300 -0.038 0.000 1.204 198 I CB 0.902 38.768 38.000 -0.223 0.000 1.362 198 I HN 0.174 nan 8.210 nan 0.000 0.471 199 P HA 0.103 nan 4.420 nan 0.000 0.269 199 P C 0.309 177.667 177.300 0.096 0.000 1.217 199 P CA -0.202 62.954 63.100 0.094 0.000 0.783 199 P CB 0.626 32.395 31.700 0.115 0.000 0.898 200 E N 0.993 121.240 120.200 0.079 0.000 2.051 200 E HA -0.183 4.168 4.350 0.000 0.000 0.192 200 E C 0.912 177.574 176.600 0.104 0.000 0.991 200 E CA 1.448 57.897 56.400 0.081 0.000 0.799 200 E CB -0.185 29.551 29.700 0.060 0.000 0.748 200 E HN 0.653 nan 8.360 nan 0.000 0.449 201 D N 0.865 121.323 120.400 0.095 0.000 2.332 201 D HA -0.045 4.595 4.640 0.000 0.000 0.244 201 D C -0.129 176.245 176.300 0.123 0.000 1.136 201 D CA 0.199 54.261 54.000 0.102 0.000 0.884 201 D CB -0.312 40.533 40.800 0.075 0.000 0.906 201 D HN -0.160 nan 8.370 nan 0.000 0.520 202 T N 1.764 116.395 114.554 0.130 0.000 2.867 202 T HA -0.022 4.328 4.350 0.000 0.000 0.297 202 T C -0.113 174.604 174.700 0.028 0.000 0.989 202 T CA -0.364 61.768 62.100 0.054 0.000 1.159 202 T CB 0.155 69.012 68.868 -0.019 0.000 0.928 202 T HN 0.064 nan 8.240 nan 0.000 0.538 203 F N 4.632 124.459 119.950 -0.204 0.000 2.506 203 F HA 0.371 4.898 4.527 0.000 0.000 0.371 203 F C -0.714 174.848 175.800 -0.397 0.000 1.078 203 F CA -1.634 56.262 58.000 -0.174 0.000 1.195 203 F CB -0.347 38.585 39.000 -0.113 0.000 1.099 203 F HN 0.450 nan 8.300 nan 0.000 0.548 204 F N 7.625 127.343 119.950 -0.388 0.000 2.434 204 F HA 0.344 4.871 4.527 0.000 0.000 0.367 204 F C -1.877 173.517 175.800 -0.677 0.000 1.093 204 F CA -2.050 55.671 58.000 -0.466 0.000 1.085 204 F CB 0.421 39.298 39.000 -0.205 0.000 1.322 204 F HN 0.359 nan 8.300 nan 0.000 0.452 205 P HA 0.060 nan 4.420 nan 0.000 0.268 205 P C 0.285 177.498 177.300 -0.144 0.000 1.204 205 P CA -0.025 62.739 63.100 -0.559 0.000 0.768 205 P CB 1.095 32.588 31.700 -0.345 0.000 0.842 206 S N 0.000 115.676 115.700 -0.040 0.000 2.498 206 S HA 0.000 4.470 4.470 0.000 0.000 0.327 206 S CA 0.000 58.201 58.200 0.001 0.000 1.107 206 S CB 0.000 63.219 63.200 0.031 0.000 0.593 206 S HN 0.000 nan 8.310 nan 0.000 0.517